REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gpu_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFTDIDKLAV STIRILAVDT VSKANSGHPG APLGMAPAAH VLWSQMRMNP DATA SEQUENCE TNPDWINRDR FVLSNGHAVA LLYSMLHLTG YDLSIEDLKQ FRQLGSRTPG DATA SEQUENCE HPEFELPGVE VTTGPLGQGI SNAVGMAMAQ ANLAATYNKP GFTLSDNYTY DATA SEQUENCE VFLGDGCLQE GISSEASSLA GHLKLGNLIA IYDDNKITID GATSISFDED DATA SEQUENCE VAKRYEAYGW EVLYVENGNE DLAGIAKAIA QAKLSKDKPT LIKMTTTIGY DATA SEQUENCE GSLHAGSHSV HGAPLKADDV KQLKSKFGFN PDKSFVVPQE VYDHYQKTIL DATA SEQUENCE KPGVEANNKW NKLFSEYQKK FPELGAELAR RLSGQLPANW ESKLPTYTAK DATA SEQUENCE DSAVATRKLS ETVLEDVYNQ LPELIGGSAD LTPSNLTRWK EALDFQPPSS DATA SEQUENCE GSGNYSGRYI RYGIREHAMG AIMNGISAFG ANYKPYGGTF LNFVSYAAGA DATA SEQUENCE VRLSALSGHP VIWVATHDSI GVGEDGPTHQ PIETLAHFRS LPNIQVWRPA DATA SEQUENCE DGNEVSAAYK NSLESKHTPS IIALSRQNLP QLEGSSIESA SKGGYVLQDV DATA SEQUENCE ANPDIILVAT GSEVSLSVEA AKTLAAKNIK ARVVSLPDFF TFDKQPLEYR DATA SEQUENCE LSVLPDNVPI MSVEVLATTC WGKYAHQSFG IDRFGASGKA PEVFKFFGFT DATA SEQUENCE PEGVAERAQK TIAFYKGDKL ISPLKKAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.763 176.000 -0.395 0.000 1.003 3 Q CA 0.000 55.625 55.803 -0.296 0.000 1.022 3 Q CB 0.000 28.653 28.738 -0.142 0.000 1.108 4 F N 1.094 121.070 119.950 0.044 0.000 2.399 4 F HA 0.637 5.165 4.527 0.001 0.000 0.334 4 F C 1.285 177.099 175.800 0.023 0.000 1.097 4 F CA -0.191 57.842 58.000 0.054 0.000 1.076 4 F CB 1.449 40.490 39.000 0.067 0.000 1.162 4 F HN 0.376 nan 8.300 nan 0.000 0.495 5 T N -2.892 111.766 114.554 0.174 0.000 2.718 5 T HA 0.278 4.629 4.350 0.002 0.000 0.267 5 T C 0.643 175.355 174.700 0.020 0.000 0.957 5 T CA -0.704 61.438 62.100 0.069 0.000 1.025 5 T CB 1.021 69.903 68.868 0.024 0.000 1.355 5 T HN 0.397 nan 8.240 nan 0.000 0.572 6 D N -0.121 120.267 120.400 -0.019 0.000 2.149 6 D HA -0.084 4.557 4.640 0.002 0.000 0.198 6 D C 1.818 178.051 176.300 -0.112 0.000 0.990 6 D CA 0.855 54.825 54.000 -0.051 0.000 0.839 6 D CB -0.264 40.510 40.800 -0.044 0.000 0.948 6 D HN 0.416 nan 8.370 nan 0.000 0.460 7 I N 1.448 121.920 120.570 -0.163 0.000 2.361 7 I HA -0.217 3.954 4.170 0.002 0.000 0.251 7 I C 1.432 177.319 176.117 -0.383 0.000 1.133 7 I CA 1.477 62.593 61.300 -0.305 0.000 1.413 7 I CB -0.168 37.550 38.000 -0.469 0.000 1.073 7 I HN -0.125 nan 8.210 nan 0.000 0.424 8 D N 0.485 120.736 120.400 -0.250 0.000 2.117 8 D HA -0.175 4.466 4.640 0.002 0.000 0.198 8 D C 2.067 178.172 176.300 -0.325 0.000 0.982 8 D CA 1.163 55.048 54.000 -0.190 0.000 0.828 8 D CB -0.081 40.866 40.800 0.245 0.000 0.967 8 D HN 0.441 nan 8.370 nan 0.000 0.464 9 K N 0.364 120.650 120.400 -0.190 0.000 2.097 9 K HA -0.106 4.215 4.320 0.002 0.000 0.205 9 K C 2.106 178.581 176.600 -0.208 0.000 1.050 9 K CA 0.310 56.483 56.287 -0.190 0.000 0.938 9 K CB -0.064 32.370 32.500 -0.110 0.000 0.718 9 K HN 0.020 nan 8.250 nan 0.000 0.442 10 L N 1.137 122.253 121.223 -0.178 0.000 2.056 10 L HA -0.067 4.274 4.340 0.002 0.000 0.207 10 L C 2.177 178.963 176.870 -0.139 0.000 1.078 10 L CA 1.627 56.404 54.840 -0.106 0.000 0.749 10 L CB -0.647 41.349 42.059 -0.105 0.000 0.901 10 L HN 0.092 nan 8.230 nan 0.000 0.433 11 A N -1.045 121.602 122.820 -0.289 0.000 1.902 11 A HA -0.146 4.175 4.320 0.002 0.000 0.217 11 A C 2.267 179.690 177.584 -0.269 0.000 1.181 11 A CA 1.984 53.840 52.037 -0.302 0.000 0.623 11 A CB -1.115 17.561 19.000 -0.540 0.000 0.818 11 A HN 0.299 nan 8.150 nan 0.000 0.443 12 V N -0.204 119.482 119.914 -0.380 0.000 2.343 12 V HA -0.226 3.895 4.120 0.002 0.000 0.247 12 V C 2.793 178.696 176.094 -0.318 0.000 1.051 12 V CA 2.354 64.470 62.300 -0.306 0.000 1.036 12 V CB -0.769 30.866 31.823 -0.313 0.000 0.654 12 V HN 0.561 nan 8.190 nan 0.000 0.451 13 S N -0.502 114.976 115.700 -0.370 0.000 2.383 13 S HA -0.190 4.281 4.470 0.002 0.000 0.227 13 S C 2.090 176.437 174.600 -0.423 0.000 1.026 13 S CA 1.876 59.765 58.200 -0.519 0.000 0.981 13 S CB -0.367 62.605 63.200 -0.380 0.000 0.818 13 S HN 0.692 nan 8.310 nan 0.000 0.472 14 T N 2.650 117.084 114.554 -0.200 0.000 2.708 14 T HA -0.001 4.350 4.350 0.002 0.000 0.266 14 T C 1.732 176.352 174.700 -0.134 0.000 1.037 14 T CA 1.142 63.178 62.100 -0.107 0.000 1.146 14 T CB -0.409 68.495 68.868 0.060 0.000 0.865 14 T HN 0.311 nan 8.240 nan 0.000 0.435 15 I N 0.568 121.067 120.570 -0.118 0.000 2.142 15 I HA -0.204 3.967 4.170 0.002 0.000 0.240 15 I C 2.868 178.907 176.117 -0.130 0.000 1.078 15 I CA 1.424 62.659 61.300 -0.107 0.000 1.343 15 I CB -0.363 37.573 38.000 -0.107 0.000 1.046 15 I HN 0.120 nan 8.210 nan 0.000 0.405 16 R N 0.665 121.075 120.500 -0.150 0.000 2.096 16 R HA -0.173 4.168 4.340 0.002 0.000 0.240 16 R C 2.319 178.559 176.300 -0.100 0.000 1.139 16 R CA 1.701 57.744 56.100 -0.095 0.000 0.952 16 R CB -0.419 29.850 30.300 -0.053 0.000 0.854 16 R HN 0.371 nan 8.270 nan 0.000 0.436 17 I N 0.370 120.833 120.570 -0.178 0.000 2.353 17 I HA -0.235 3.936 4.170 0.002 0.000 0.248 17 I C 2.265 178.248 176.117 -0.223 0.000 1.119 17 I CA 0.533 61.700 61.300 -0.222 0.000 1.417 17 I CB -0.171 37.585 38.000 -0.407 0.000 1.078 17 I HN 0.149 nan 8.210 nan 0.000 0.421 18 L N 1.295 122.409 121.223 -0.182 0.000 2.056 18 L HA -0.104 4.237 4.340 0.002 0.000 0.207 18 L C 2.564 179.338 176.870 -0.159 0.000 1.078 18 L CA 2.055 56.803 54.840 -0.153 0.000 0.749 18 L CB -0.766 41.272 42.059 -0.036 0.000 0.901 18 L HN 0.172 nan 8.230 nan 0.000 0.433 19 A N -1.242 121.499 122.820 -0.133 0.000 1.902 19 A HA -0.135 4.186 4.320 0.002 0.000 0.217 19 A C 2.284 179.786 177.584 -0.136 0.000 1.181 19 A CA 1.920 53.877 52.037 -0.133 0.000 0.623 19 A CB -1.082 17.850 19.000 -0.114 0.000 0.818 19 A HN 0.285 nan 8.150 nan 0.000 0.443 20 V N 0.612 120.447 119.914 -0.132 0.000 2.295 20 V HA -0.249 3.872 4.120 0.002 0.000 0.246 20 V C 2.219 178.215 176.094 -0.163 0.000 1.049 20 V CA 2.370 64.599 62.300 -0.118 0.000 1.024 20 V CB -0.758 31.000 31.823 -0.109 0.000 0.648 20 V HN 0.506 nan 8.190 nan 0.000 0.447 21 D N -0.310 119.910 120.400 -0.300 0.000 2.144 21 D HA -0.138 4.503 4.640 0.002 0.000 0.199 21 D C 2.271 178.366 176.300 -0.343 0.000 0.984 21 D CA 1.819 55.514 54.000 -0.507 0.000 0.834 21 D CB -0.317 39.824 40.800 -1.099 0.000 0.955 21 D HN 0.406 nan 8.370 nan 0.000 0.465 22 T N 0.498 114.946 114.554 -0.176 0.000 2.708 22 T HA -0.101 4.250 4.350 0.002 0.000 0.266 22 T C 2.248 177.067 174.700 0.199 0.000 1.037 22 T CA 0.863 63.051 62.100 0.148 0.000 1.146 22 T CB -0.288 68.555 68.868 -0.041 0.000 0.865 22 T HN -0.019 nan 8.240 nan 0.000 0.435 23 V N 1.191 121.158 119.914 0.088 0.000 2.358 23 V HA -0.140 3.981 4.120 0.002 0.000 0.246 23 V C 2.716 178.905 176.094 0.158 0.000 1.047 23 V CA 1.666 64.095 62.300 0.215 0.000 1.035 23 V CB -0.747 31.142 31.823 0.109 0.000 0.658 23 V HN 0.412 nan 8.190 nan 0.000 0.452 24 S N -0.638 115.102 115.700 0.066 0.000 2.368 24 S HA -0.244 4.227 4.470 0.002 0.000 0.225 24 S C 2.048 176.703 174.600 0.090 0.000 1.030 24 S CA 1.847 60.073 58.200 0.043 0.000 0.999 24 S CB -0.288 62.902 63.200 -0.016 0.000 0.844 24 S HN 0.580 nan 8.310 nan 0.000 0.459 25 K N 1.145 121.641 120.400 0.159 0.000 2.097 25 K HA -0.034 4.287 4.320 0.002 0.000 0.206 25 K C 1.986 178.682 176.600 0.159 0.000 1.049 25 K CA 1.187 57.595 56.287 0.202 0.000 0.933 25 K CB -0.265 32.454 32.500 0.365 0.000 0.717 25 K HN 0.314 nan 8.250 nan 0.000 0.442 26 A N 0.905 123.842 122.820 0.196 0.000 2.119 26 A HA -0.114 4.206 4.320 0.002 0.000 0.216 26 A C 0.786 178.405 177.584 0.058 0.000 1.152 26 A CA 1.026 53.138 52.037 0.125 0.000 0.708 26 A CB -0.589 18.503 19.000 0.155 0.000 0.805 26 A HN 0.741 nan 8.150 nan 0.000 0.460 27 N N -1.244 117.496 118.700 0.066 0.000 2.735 27 N HA -0.190 4.551 4.740 0.002 0.000 0.248 27 N C -0.368 175.141 175.510 -0.000 0.000 1.083 27 N CA 0.568 53.633 53.050 0.025 0.000 0.703 27 N CB -0.932 37.563 38.487 0.014 0.000 1.005 27 N HN 0.513 nan 8.380 nan 0.000 0.550 28 S N -1.148 114.557 115.700 0.009 0.000 2.556 28 S HA 0.684 5.155 4.470 0.002 0.000 0.280 28 S C -0.405 174.196 174.600 0.002 0.000 1.141 28 S CA 0.440 58.617 58.200 -0.039 0.000 0.883 28 S CB 1.623 64.776 63.200 -0.077 0.000 1.103 28 S HN 1.045 nan 8.310 nan 0.000 0.453 29 G N 2.718 111.471 108.800 -0.078 0.000 2.343 29 G HA2 0.233 4.194 3.960 0.002 0.000 0.465 29 G HA3 0.233 4.194 3.960 0.002 0.000 0.465 29 G C -2.115 172.649 174.900 -0.227 0.000 1.282 29 G CA -0.842 44.277 45.100 0.031 0.000 0.996 29 G HN 1.009 nan 8.290 nan 0.000 0.521 30 H N 1.112 120.225 119.070 0.071 0.000 2.685 30 H HA 0.529 5.086 4.556 0.001 0.000 0.307 30 H C -1.530 173.794 175.328 -0.006 0.000 1.017 30 H CA -1.454 54.580 56.048 -0.023 0.000 1.237 30 H CB 2.062 31.806 29.762 -0.029 0.000 1.409 30 H HN 0.349 nan 8.280 nan 0.000 0.488 31 P HA 0.001 nan 4.420 nan 0.000 0.228 31 P C 1.568 178.896 177.300 0.048 0.000 1.166 31 P CA 0.665 63.783 63.100 0.031 0.000 0.812 31 P CB 0.493 32.193 31.700 0.000 0.000 0.857 32 G N 1.675 110.516 108.800 0.069 0.000 2.628 32 G HA2 -0.321 3.640 3.960 0.002 0.000 0.217 32 G HA3 -0.321 3.640 3.960 0.002 0.000 0.217 32 G C 1.835 176.798 174.900 0.104 0.000 1.240 32 G CA 1.654 46.814 45.100 0.099 0.000 0.792 32 G HN 0.330 nan 8.290 nan 0.000 0.593 33 A N 1.421 124.315 122.820 0.123 0.000 1.933 33 A HA 0.088 4.409 4.320 0.002 0.000 0.218 33 A C 0.822 178.424 177.584 0.031 0.000 1.175 33 A CA 2.078 54.163 52.037 0.081 0.000 0.628 33 A CB -1.159 17.884 19.000 0.072 0.000 0.814 33 A HN 0.404 nan 8.150 nan 0.000 0.444 34 P HA -0.146 nan 4.420 nan 0.000 0.215 34 P C 1.480 178.781 177.300 0.002 0.000 1.153 34 P CA 0.887 63.983 63.100 -0.006 0.000 0.853 34 P CB -0.113 31.568 31.700 -0.031 0.000 0.788 35 L N -1.447 119.794 121.223 0.030 0.000 2.093 35 L HA -0.082 4.259 4.340 0.002 0.000 0.208 35 L C 2.568 179.481 176.870 0.071 0.000 1.085 35 L CA 1.813 56.693 54.840 0.068 0.000 0.755 35 L CB -1.404 40.720 42.059 0.108 0.000 0.904 35 L HN 0.089 nan 8.230 nan 0.000 0.435 36 G N -0.727 108.103 108.800 0.051 0.000 2.421 36 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 36 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 36 G C 1.488 176.341 174.900 -0.077 0.000 1.143 36 G CA 0.254 45.356 45.100 0.004 0.000 0.784 36 G HN 0.238 nan 8.290 nan 0.000 0.541 37 M N 0.758 120.317 119.600 -0.069 0.000 2.428 37 M HA 0.312 4.793 4.480 0.002 0.000 0.239 37 M C 2.600 178.876 176.300 -0.040 0.000 1.121 37 M CA 0.155 55.385 55.300 -0.117 0.000 1.019 37 M CB 0.575 33.084 32.600 -0.151 0.000 1.485 37 M HN 0.273 nan 8.290 nan 0.000 0.484 38 A N 1.841 124.634 122.820 -0.045 0.000 1.883 38 A HA -0.093 4.228 4.320 0.002 0.000 0.217 38 A C -0.450 177.106 177.584 -0.046 0.000 1.186 38 A CA 1.594 53.599 52.037 -0.052 0.000 0.624 38 A CB -1.740 17.210 19.000 -0.083 0.000 0.822 38 A HN 0.281 nan 8.150 nan 0.000 0.444 39 P HA -0.136 nan 4.420 nan 0.000 0.215 39 P C 1.790 179.068 177.300 -0.036 0.000 1.157 39 P CA 2.038 65.077 63.100 -0.101 0.000 0.868 39 P CB -0.139 31.453 31.700 -0.180 0.000 0.788 40 A N -0.201 122.600 122.820 -0.032 0.000 1.933 40 A HA -0.118 4.202 4.320 0.002 0.000 0.218 40 A C 2.300 180.052 177.584 0.281 0.000 1.175 40 A CA 2.065 54.138 52.037 0.060 0.000 0.628 40 A CB -1.610 17.338 19.000 -0.087 0.000 0.814 40 A HN 0.188 nan 8.150 nan 0.000 0.444 41 A N -0.769 122.222 122.820 0.285 0.000 1.877 41 A HA -0.171 4.149 4.320 0.002 0.000 0.216 41 A C 2.042 179.637 177.584 0.017 0.000 1.186 41 A CA 2.144 54.264 52.037 0.139 0.000 0.620 41 A CB -0.909 18.035 19.000 -0.093 0.000 0.822 41 A HN 0.761 nan 8.150 nan 0.000 0.443 42 H N -0.146 118.907 119.070 -0.029 0.000 2.293 42 H HA -0.098 4.459 4.556 0.001 0.000 0.300 42 H C 1.859 177.266 175.328 0.131 0.000 1.082 42 H CA 2.211 58.293 56.048 0.058 0.000 1.308 42 H CB -0.409 29.373 29.762 0.034 0.000 1.375 42 H HN 0.105 nan 8.280 nan 0.000 0.495 43 V N 0.480 120.349 119.914 -0.075 0.000 2.295 43 V HA -0.230 3.891 4.120 0.002 0.000 0.246 43 V C 2.674 178.771 176.094 0.006 0.000 1.049 43 V CA 1.738 63.993 62.300 -0.074 0.000 1.024 43 V CB -0.887 30.884 31.823 -0.086 0.000 0.648 43 V HN 0.396 nan 8.190 nan 0.000 0.447 44 L N -0.718 120.530 121.223 0.041 0.000 1.976 44 L HA -0.142 4.199 4.340 0.002 0.000 0.209 44 L C 2.116 178.942 176.870 -0.073 0.000 1.071 44 L CA 2.164 56.972 54.840 -0.053 0.000 0.746 44 L CB -0.803 41.266 42.059 0.017 0.000 0.890 44 L HN 0.391 nan 8.230 nan 0.000 0.432 45 W N -0.166 120.971 121.300 -0.271 0.000 2.374 45 W HA -0.099 4.561 4.660 0.001 0.000 0.288 45 W C 2.850 179.289 176.519 -0.133 0.000 1.218 45 W CA 1.444 58.643 57.345 -0.244 0.000 1.245 45 W CB -1.149 28.135 29.460 -0.293 0.000 1.126 45 W HN 0.111 nan 8.180 nan 0.000 0.545 46 S N -0.206 115.553 115.700 0.099 0.000 2.474 46 S HA -0.185 4.286 4.470 0.002 0.000 0.235 46 S C 1.499 176.127 174.600 0.046 0.000 0.997 46 S CA 1.609 59.852 58.200 0.072 0.000 0.949 46 S CB -0.268 62.914 63.200 -0.030 0.000 0.766 46 S HN 0.509 nan 8.310 nan 0.000 0.517 47 Q N -0.384 119.422 119.800 0.011 0.000 2.171 47 Q HA 0.402 4.743 4.340 0.002 0.000 0.218 47 Q C 0.144 176.144 176.000 0.001 0.000 0.822 47 Q CA -0.011 55.797 55.803 0.007 0.000 0.987 47 Q CB -0.186 28.555 28.738 0.005 0.000 1.144 47 Q HN 0.311 nan 8.270 nan 0.000 0.494 48 M N 1.394 120.974 119.600 -0.033 0.000 2.235 48 M HA 0.304 4.785 4.480 0.002 0.000 0.351 48 M C -0.197 176.137 176.300 0.057 0.000 1.178 48 M CA -0.332 54.966 55.300 -0.004 0.000 1.143 48 M CB 1.225 33.723 32.600 -0.169 0.000 1.530 48 M HN 0.148 nan 8.290 nan 0.000 0.461 49 R N 5.422 125.993 120.500 0.119 0.000 2.233 49 R HA 0.455 4.796 4.340 0.002 0.000 0.334 49 R C -1.118 175.306 176.300 0.207 0.000 1.037 49 R CA -0.255 55.950 56.100 0.175 0.000 0.920 49 R CB 0.509 30.940 30.300 0.219 0.000 1.137 49 R HN 0.698 nan 8.270 nan 0.000 0.492 50 M N 1.677 121.410 119.600 0.222 0.000 2.721 50 M HA 0.387 4.868 4.480 0.002 0.000 0.271 50 M C -1.996 174.415 176.300 0.186 0.000 1.259 50 M CA -0.937 54.520 55.300 0.261 0.000 0.835 50 M CB 1.595 34.247 32.600 0.087 0.000 1.689 50 M HN 0.302 nan 8.290 nan 0.000 0.470 51 N N 1.675 120.471 118.700 0.159 0.000 2.564 51 N HA 0.506 5.247 4.740 0.002 0.000 0.248 51 N C -2.472 172.904 175.510 -0.223 0.000 0.986 51 N CA -1.677 51.340 53.050 -0.055 0.000 0.921 51 N CB 1.631 40.050 38.487 -0.114 0.000 1.136 51 N HN 0.329 nan 8.380 nan 0.000 0.509 52 P HA -0.109 nan 4.420 nan 0.000 0.218 52 P C 0.920 177.880 177.300 -0.568 0.000 1.146 52 P CA 1.527 64.001 63.100 -1.043 0.000 0.813 52 P CB 0.206 31.422 31.700 -0.807 0.000 0.778 53 T N -5.836 108.543 114.554 -0.293 0.000 3.100 53 T HA 0.008 4.359 4.350 0.002 0.000 0.253 53 T C 0.682 175.314 174.700 -0.113 0.000 1.118 53 T CA 0.095 62.095 62.100 -0.167 0.000 1.058 53 T CB -0.694 68.099 68.868 -0.125 0.000 0.953 53 T HN 0.113 nan 8.240 nan 0.000 0.515 54 N N 0.978 119.612 118.700 -0.110 0.000 2.725 54 N HA 0.256 4.997 4.740 0.002 0.000 0.248 54 N C -2.711 172.810 175.510 0.018 0.000 1.402 54 N CA -1.549 51.476 53.050 -0.042 0.000 0.766 54 N CB 1.537 39.990 38.487 -0.056 0.000 1.223 54 N HN -0.075 nan 8.380 nan 0.000 0.515 55 P HA -0.055 nan 4.420 nan 0.000 0.226 55 P C 0.050 177.387 177.300 0.060 0.000 1.146 55 P CA 0.985 64.158 63.100 0.122 0.000 0.773 55 P CB 0.242 32.052 31.700 0.184 0.000 0.772 56 D N -3.082 117.335 120.400 0.028 0.000 2.349 56 D HA -0.021 4.620 4.640 0.002 0.000 0.214 56 D C 0.256 176.531 176.300 -0.042 0.000 1.063 56 D CA -0.165 53.821 54.000 -0.023 0.000 0.847 56 D CB -0.205 40.582 40.800 -0.022 0.000 0.933 56 D HN 0.187 nan 8.370 nan 0.000 0.513 57 W N 2.474 123.640 121.300 -0.224 0.000 2.520 57 W HA -0.082 4.580 4.660 0.002 0.000 0.337 57 W C 1.244 177.484 176.519 -0.464 0.000 1.406 57 W CA -0.978 56.158 57.345 -0.348 0.000 1.318 57 W CB 0.114 29.387 29.460 -0.311 0.000 1.338 57 W HN -0.129 nan 8.180 nan 0.000 0.570 58 I N 5.264 125.468 120.570 -0.609 0.000 2.335 58 I HA -0.293 3.878 4.170 0.002 0.000 0.251 58 I C 1.787 177.265 176.117 -1.066 0.000 1.129 58 I CA 1.912 62.729 61.300 -0.804 0.000 1.402 58 I CB -0.503 37.118 38.000 -0.631 0.000 1.069 58 I HN 0.617 nan 8.210 nan 0.000 0.424 59 N N 0.560 118.244 118.700 -1.693 0.000 2.295 59 N HA 0.040 4.781 4.740 0.002 0.000 0.221 59 N C 0.071 174.598 175.510 -1.638 0.000 1.129 59 N CA -0.269 51.925 53.050 -1.426 0.000 0.836 59 N CB -0.119 37.674 38.487 -1.156 0.000 1.040 59 N HN 0.356 nan 8.380 nan 0.000 0.494 60 R N -0.555 119.018 120.500 -1.545 0.000 2.594 60 R HA 0.188 4.529 4.340 0.002 0.000 0.272 60 R C -0.760 175.262 176.300 -0.464 0.000 1.074 60 R CA -0.365 55.185 56.100 -0.917 0.000 1.105 60 R CB 0.402 30.466 30.300 -0.394 0.000 1.008 60 R HN -0.004 nan 8.270 nan 0.000 0.472 61 D N 1.752 122.015 120.400 -0.229 0.000 2.372 61 D HA 0.129 4.770 4.640 0.002 0.000 0.243 61 D C -0.084 176.178 176.300 -0.064 0.000 1.121 61 D CA 0.150 54.111 54.000 -0.066 0.000 0.898 61 D CB 0.845 41.727 40.800 0.138 0.000 1.202 61 D HN 0.380 nan 8.370 nan 0.000 0.428 62 R N 0.878 121.361 120.500 -0.027 0.000 2.711 62 R HA 0.538 4.879 4.340 0.002 0.000 0.284 62 R C -0.814 175.548 176.300 0.103 0.000 0.968 62 R CA -0.886 55.209 56.100 -0.007 0.000 0.924 62 R CB 1.762 32.040 30.300 -0.038 0.000 1.162 62 R HN 0.330 nan 8.270 nan 0.000 0.465 63 F N 2.008 121.893 119.950 -0.108 0.000 2.507 63 F HA 0.524 5.052 4.527 0.002 0.000 0.325 63 F C -1.264 174.510 175.800 -0.043 0.000 1.116 63 F CA -0.769 57.169 58.000 -0.103 0.000 0.930 63 F CB 1.554 40.367 39.000 -0.311 0.000 1.146 63 F HN 0.119 nan 8.300 nan 0.000 0.447 64 V N 7.123 126.550 119.914 -0.812 0.000 2.531 64 V HA 0.339 4.460 4.120 0.002 0.000 0.301 64 V C -0.933 174.687 176.094 -0.789 0.000 1.034 64 V CA -0.780 61.183 62.300 -0.562 0.000 0.865 64 V CB 1.660 33.343 31.823 -0.234 0.000 0.995 64 V HN 0.689 nan 8.190 nan 0.000 0.424 65 L N 4.090 125.038 121.223 -0.458 0.000 2.315 65 L HA 0.388 4.729 4.340 0.002 0.000 0.278 65 L C 1.422 178.251 176.870 -0.068 0.000 1.088 65 L CA 0.841 55.556 54.840 -0.208 0.000 0.899 65 L CB 1.092 43.156 42.059 0.009 0.000 1.277 65 L HN 0.726 nan 8.230 nan 0.000 0.431 66 S N 2.983 118.659 115.700 -0.040 0.000 2.402 66 S HA -0.088 4.383 4.470 0.002 0.000 0.229 66 S C 0.916 175.538 174.600 0.036 0.000 1.021 66 S CA 1.129 59.332 58.200 0.004 0.000 0.974 66 S CB -0.405 62.804 63.200 0.015 0.000 0.800 66 S HN 0.893 nan 8.310 nan 0.000 0.484 67 N N 0.491 119.209 118.700 0.030 0.000 3.124 67 N HA 0.289 5.030 4.740 0.002 0.000 0.284 67 N C 1.090 176.493 175.510 -0.178 0.000 1.209 67 N CA 0.072 53.110 53.050 -0.019 0.000 1.149 67 N CB 0.777 39.243 38.487 -0.035 0.000 1.434 67 N HN 0.207 nan 8.380 nan 0.000 0.529 68 G N 1.823 110.626 108.800 0.005 0.000 2.485 68 G HA2 -0.372 3.589 3.960 0.002 0.000 0.221 68 G HA3 -0.372 3.589 3.960 0.002 0.000 0.221 68 G C 1.371 176.279 174.900 0.013 0.000 1.115 68 G CA 0.808 45.944 45.100 0.060 0.000 0.751 68 G HN 0.826 nan 8.290 nan 0.000 0.567 69 H N 0.025 119.114 119.070 0.031 0.000 2.518 69 H HA 0.184 4.741 4.556 0.002 0.000 0.289 69 H C 2.088 177.265 175.328 -0.253 0.000 1.051 69 H CA 0.928 56.773 56.048 -0.338 0.000 1.280 69 H CB -0.550 28.774 29.762 -0.731 0.000 1.380 69 H HN 0.323 nan 8.280 nan 0.000 0.566 70 A N 1.804 124.318 122.820 -0.510 0.000 2.359 70 A HA 0.224 4.545 4.320 0.002 0.000 0.240 70 A C 2.269 179.745 177.584 -0.180 0.000 1.306 70 A CA 0.352 52.232 52.037 -0.262 0.000 0.898 70 A CB -0.760 18.092 19.000 -0.247 0.000 0.956 70 A HN 0.286 nan 8.150 nan 0.000 0.497 71 V N -0.160 119.628 119.914 -0.210 0.000 2.546 71 V HA -0.307 3.814 4.120 0.002 0.000 0.254 71 V C 2.602 178.393 176.094 -0.505 0.000 1.076 71 V CA 2.363 64.445 62.300 -0.364 0.000 1.087 71 V CB -0.620 30.962 31.823 -0.401 0.000 0.674 71 V HN 0.665 nan 8.190 nan 0.000 0.470 72 A N -0.391 122.211 122.820 -0.363 0.000 2.024 72 A HA -0.201 4.120 4.320 0.002 0.000 0.220 72 A C 2.098 179.536 177.584 -0.244 0.000 1.164 72 A CA 2.129 53.925 52.037 -0.401 0.000 0.643 72 A CB -0.588 18.192 19.000 -0.366 0.000 0.806 72 A HN 0.619 nan 8.150 nan 0.000 0.451 73 L N -0.947 120.157 121.223 -0.198 0.000 2.072 73 L HA -0.033 4.308 4.340 0.002 0.000 0.205 73 L C 2.166 178.896 176.870 -0.233 0.000 1.079 73 L CA 1.914 56.654 54.840 -0.166 0.000 0.752 73 L CB -0.591 41.419 42.059 -0.081 0.000 0.906 73 L HN 0.323 nan 8.230 nan 0.000 0.436 74 L N -1.281 119.808 121.223 -0.223 0.000 2.046 74 L HA -0.190 4.151 4.340 0.002 0.000 0.208 74 L C 2.322 179.099 176.870 -0.155 0.000 1.077 74 L CA 1.820 56.536 54.840 -0.207 0.000 0.747 74 L CB -1.025 40.977 42.059 -0.095 0.000 0.896 74 L HN 0.289 nan 8.230 nan 0.000 0.432 75 Y N -0.247 119.984 120.300 -0.114 0.000 2.224 75 Y HA -0.144 4.407 4.550 0.001 0.000 0.289 75 Y C 2.852 178.699 175.900 -0.088 0.000 1.146 75 Y CA 1.065 59.115 58.100 -0.085 0.000 1.182 75 Y CB -1.316 37.083 38.460 -0.101 0.000 0.983 75 Y HN 0.225 nan 8.280 nan 0.000 0.524 76 S N -0.593 115.112 115.700 0.009 0.000 2.368 76 S HA -0.175 4.296 4.470 0.002 0.000 0.225 76 S C 2.083 176.609 174.600 -0.122 0.000 1.030 76 S CA 1.340 59.526 58.200 -0.024 0.000 0.999 76 S CB -0.237 62.911 63.200 -0.087 0.000 0.844 76 S HN 0.289 nan 8.310 nan 0.000 0.459 77 M N 1.139 120.510 119.600 -0.383 0.000 2.132 77 M HA 0.045 4.526 4.480 0.002 0.000 0.263 77 M C 2.091 178.118 176.300 -0.455 0.000 1.065 77 M CA 1.228 56.081 55.300 -0.746 0.000 1.122 77 M CB -1.632 29.920 32.600 -1.748 0.000 1.365 77 M HN 0.276 nan 8.290 nan 0.000 0.411 78 L N -1.095 119.983 121.223 -0.241 0.000 2.012 78 L HA -0.278 4.063 4.340 0.002 0.000 0.210 78 L C 2.685 179.681 176.870 0.210 0.000 1.073 78 L CA 1.757 56.601 54.840 0.007 0.000 0.748 78 L CB -0.984 41.083 42.059 0.013 0.000 0.891 78 L HN 0.343 nan 8.230 nan 0.000 0.431 79 H N 0.262 119.391 119.070 0.098 0.000 2.299 79 H HA -0.133 4.424 4.556 0.002 0.000 0.302 79 H C 2.172 177.620 175.328 0.200 0.000 1.078 79 H CA 1.665 57.805 56.048 0.154 0.000 1.323 79 H CB -0.158 29.683 29.762 0.131 0.000 1.381 79 H HN 0.125 nan 8.280 nan 0.000 0.498 80 L N 0.034 121.241 121.223 -0.027 0.000 2.131 80 L HA -0.127 4.214 4.340 0.002 0.000 0.210 80 L C 2.214 179.063 176.870 -0.036 0.000 1.092 80 L CA 1.756 56.575 54.840 -0.034 0.000 0.759 80 L CB -0.546 41.504 42.059 -0.015 0.000 0.903 80 L HN 0.547 nan 8.230 nan 0.000 0.435 81 T N -4.058 110.434 114.554 -0.104 0.000 3.107 81 T HA 0.312 4.663 4.350 0.002 0.000 0.249 81 T C 1.273 176.033 174.700 0.101 0.000 1.096 81 T CA 0.417 62.493 62.100 -0.040 0.000 1.012 81 T CB 0.664 69.559 68.868 0.045 0.000 0.977 81 T HN 0.469 nan 8.240 nan 0.000 0.527 82 G N -0.009 108.847 108.800 0.094 0.000 2.184 82 G HA2 -0.170 3.791 3.960 0.002 0.000 0.206 82 G HA3 -0.170 3.791 3.960 0.002 0.000 0.206 82 G C -0.179 174.707 174.900 -0.023 0.000 0.995 82 G CA -0.504 44.600 45.100 0.007 0.000 0.651 82 G HN 0.536 nan 8.290 nan 0.000 0.511 83 Y N 0.642 120.971 120.300 0.049 0.000 2.299 83 Y HA 0.432 4.983 4.550 0.002 0.000 0.335 83 Y C 1.071 177.010 175.900 0.065 0.000 1.287 83 Y CA 0.134 58.276 58.100 0.069 0.000 1.424 83 Y CB 0.502 39.031 38.460 0.115 0.000 1.326 83 Y HN 0.094 nan 8.280 nan 0.000 0.567 84 D N 1.702 122.228 120.400 0.210 0.000 2.671 84 D HA 0.228 4.869 4.640 0.002 0.000 0.228 84 D C -1.644 174.743 176.300 0.145 0.000 1.102 84 D CA 0.264 54.344 54.000 0.134 0.000 1.044 84 D CB -0.825 40.027 40.800 0.087 0.000 1.113 84 D HN 0.283 nan 8.370 nan 0.000 0.480 85 L N 1.890 123.225 121.223 0.187 0.000 2.516 85 L HA 0.409 4.750 4.340 0.002 0.000 0.267 85 L C -0.411 176.610 176.870 0.252 0.000 0.957 85 L CA -0.454 54.482 54.840 0.159 0.000 0.860 85 L CB 1.685 43.840 42.059 0.160 0.000 1.265 85 L HN 0.190 nan 8.230 nan 0.000 0.403 86 S N 4.254 120.021 115.700 0.112 0.000 2.745 86 S HA 0.510 4.981 4.470 0.002 0.000 0.292 86 S C 1.220 175.684 174.600 -0.226 0.000 1.133 86 S CA -0.884 57.351 58.200 0.059 0.000 0.998 86 S CB 1.018 64.232 63.200 0.024 0.000 1.087 86 S HN 0.511 nan 8.310 nan 0.000 0.551 87 I N 0.768 121.116 120.570 -0.370 0.000 2.286 87 I HA -0.087 4.084 4.170 0.002 0.000 0.248 87 I C 2.634 178.560 176.117 -0.319 0.000 1.115 87 I CA 1.633 62.693 61.300 -0.400 0.000 1.392 87 I CB -1.417 36.435 38.000 -0.247 0.000 1.065 87 I HN 0.867 nan 8.210 nan 0.000 0.418 88 E N 1.518 121.587 120.200 -0.219 0.000 2.110 88 E HA -0.224 4.126 4.350 0.002 0.000 0.193 88 E C 1.724 178.220 176.600 -0.173 0.000 0.988 88 E CA 1.540 57.822 56.400 -0.197 0.000 0.804 88 E CB -0.146 29.484 29.700 -0.117 0.000 0.745 88 E HN 0.363 nan 8.360 nan 0.000 0.458 89 D N 0.026 120.340 120.400 -0.143 0.000 2.117 89 D HA -0.142 4.499 4.640 0.002 0.000 0.197 89 D C 2.025 178.242 176.300 -0.139 0.000 0.987 89 D CA 1.111 55.035 54.000 -0.127 0.000 0.829 89 D CB -0.133 40.597 40.800 -0.118 0.000 0.961 89 D HN 0.295 nan 8.370 nan 0.000 0.460 90 L N 0.493 121.621 121.223 -0.159 0.000 2.141 90 L HA -0.111 4.230 4.340 0.002 0.000 0.209 90 L C 2.142 178.985 176.870 -0.045 0.000 1.094 90 L CA 0.956 55.750 54.840 -0.078 0.000 0.763 90 L CB -0.356 41.695 42.059 -0.013 0.000 0.908 90 L HN -0.060 nan 8.230 nan 0.000 0.437 91 K N -0.191 120.045 120.400 -0.272 0.000 2.504 91 K HA -0.075 4.246 4.320 0.002 0.000 0.195 91 K C 1.070 177.627 176.600 -0.073 0.000 1.036 91 K CA 0.478 56.576 56.287 -0.314 0.000 0.984 91 K CB 0.177 32.362 32.500 -0.524 0.000 0.788 91 K HN 0.254 nan 8.250 nan 0.000 0.488 92 Q N -0.134 119.652 119.800 -0.023 0.000 2.175 92 Q HA 0.098 4.439 4.340 0.002 0.000 0.225 92 Q C -0.465 175.586 176.000 0.086 0.000 0.837 92 Q CA -0.325 55.486 55.803 0.012 0.000 1.032 92 Q CB 0.059 28.780 28.738 -0.028 0.000 1.137 92 Q HN 0.145 nan 8.270 nan 0.000 0.483 93 F N 2.429 122.368 119.950 -0.017 0.000 2.623 93 F HA -0.061 4.468 4.527 0.002 0.000 0.383 93 F C 0.970 176.802 175.800 0.053 0.000 1.077 93 F CA 0.701 58.722 58.000 0.034 0.000 1.268 93 F CB 0.246 39.311 39.000 0.109 0.000 1.053 93 F HN 0.235 nan 8.300 nan 0.000 0.571 94 R N 1.278 121.527 120.500 -0.418 0.000 3.953 94 R HA -0.204 4.136 4.340 0.002 0.000 0.340 94 R C -0.631 175.567 176.300 -0.170 0.000 1.195 94 R CA 0.734 56.578 56.100 -0.427 0.000 0.929 94 R CB -1.439 28.440 30.300 -0.701 0.000 1.402 94 R HN 0.601 nan 8.270 nan 0.000 0.540 95 Q N 0.726 120.477 119.800 -0.081 0.000 2.245 95 Q HA 0.265 4.606 4.340 0.002 0.000 0.256 95 Q C -0.084 175.902 176.000 -0.024 0.000 0.942 95 Q CA -1.138 54.640 55.803 -0.041 0.000 0.896 95 Q CB 1.250 29.976 28.738 -0.021 0.000 1.272 95 Q HN 0.129 nan 8.270 nan 0.000 0.442 96 L N 2.003 123.216 121.223 -0.017 0.000 2.667 96 L HA 0.073 4.414 4.340 0.002 0.000 0.278 96 L C 1.128 177.996 176.870 -0.002 0.000 1.217 96 L CA 2.262 57.098 54.840 -0.006 0.000 0.935 96 L CB -0.470 41.587 42.059 -0.003 0.000 1.193 96 L HN 0.944 nan 8.230 nan 0.000 0.493 97 G N 2.315 111.118 108.800 0.004 0.000 2.179 97 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 97 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 97 G C 0.392 175.292 174.900 0.000 0.000 0.977 97 G CA 0.523 45.626 45.100 0.005 0.000 0.641 97 G HN 1.195 nan 8.290 nan 0.000 0.533 98 S N -0.856 114.842 115.700 -0.003 0.000 2.624 98 S HA 0.592 5.063 4.470 0.002 0.000 0.263 98 S C 1.177 175.769 174.600 -0.013 0.000 1.287 98 S CA 0.070 58.262 58.200 -0.013 0.000 0.990 98 S CB 1.192 64.383 63.200 -0.016 0.000 0.950 98 S HN 0.375 nan 8.310 nan 0.000 0.561 99 R N 0.050 120.525 120.500 -0.040 0.000 2.310 99 R HA 0.099 4.440 4.340 0.002 0.000 0.202 99 R C 0.171 176.402 176.300 -0.116 0.000 0.933 99 R CA 0.700 56.771 56.100 -0.049 0.000 1.054 99 R CB -0.238 30.028 30.300 -0.056 0.000 0.985 99 R HN 0.846 nan 8.270 nan 0.000 0.489 100 T N -0.767 113.707 114.554 -0.134 0.000 3.427 100 T HA 0.338 4.689 4.350 0.002 0.000 0.306 100 T C -2.699 172.119 174.700 0.197 0.000 1.733 100 T CA -2.279 59.668 62.100 -0.254 0.000 1.599 100 T CB 1.196 69.832 68.868 -0.388 0.000 0.964 100 T HN -0.175 nan 8.240 nan 0.000 0.701 101 P HA 0.235 nan 4.420 nan 0.000 0.272 101 P C 1.481 178.946 177.300 0.275 0.000 1.240 101 P CA -0.216 63.008 63.100 0.206 0.000 0.791 101 P CB 0.325 32.145 31.700 0.201 0.000 0.978 102 G N -0.329 108.494 108.800 0.038 0.000 2.501 102 G HA2 -0.157 3.804 3.960 0.002 0.000 0.220 102 G HA3 -0.157 3.804 3.960 0.002 0.000 0.220 102 G C -0.065 174.754 174.900 -0.135 0.000 1.114 102 G CA 1.126 46.178 45.100 -0.080 0.000 0.757 102 G HN 0.607 nan 8.290 nan 0.000 0.559 103 H N -1.442 117.753 119.070 0.208 0.000 2.930 103 H HA 0.415 4.972 4.556 0.002 0.000 0.371 103 H C -2.634 172.793 175.328 0.165 0.000 1.169 103 H CA -1.723 54.417 56.048 0.153 0.000 1.157 103 H CB 2.033 31.864 29.762 0.116 0.000 1.789 103 H HN -0.150 nan 8.280 nan 0.000 0.547 104 P HA 0.032 nan 4.420 nan 0.000 0.263 104 P C -0.815 176.621 177.300 0.225 0.000 1.195 104 P CA 0.241 63.447 63.100 0.177 0.000 0.762 104 P CB 0.599 32.354 31.700 0.092 0.000 0.799 105 E N 1.900 122.249 120.200 0.248 0.000 2.187 105 E HA 0.153 4.504 4.350 0.002 0.000 0.268 105 E C 0.232 176.984 176.600 0.254 0.000 0.896 105 E CA -0.654 55.886 56.400 0.233 0.000 0.766 105 E CB 0.832 30.651 29.700 0.197 0.000 1.142 105 E HN 0.326 nan 8.360 nan 0.000 0.408 106 F N 3.409 123.417 119.950 0.096 0.000 2.141 106 F HA -0.289 4.239 4.527 0.002 0.000 0.300 106 F C 2.014 177.860 175.800 0.077 0.000 1.079 106 F CA 2.240 60.294 58.000 0.090 0.000 1.264 106 F CB 0.045 39.075 39.000 0.049 0.000 1.011 106 F HN 0.645 nan 8.300 nan 0.000 0.487 107 E N 0.176 120.366 120.200 -0.017 0.000 2.160 107 E HA -0.219 4.132 4.350 0.002 0.000 0.195 107 E C 0.678 177.219 176.600 -0.098 0.000 0.991 107 E CA 0.451 56.770 56.400 -0.135 0.000 0.810 107 E CB -0.289 29.397 29.700 -0.024 0.000 0.742 107 E HN 0.291 nan 8.360 nan 0.000 0.466 108 L N 1.852 123.078 121.223 0.005 0.000 2.410 108 L HA 0.194 4.535 4.340 0.002 0.000 0.273 108 L C -2.388 174.500 176.870 0.030 0.000 1.152 108 L CA -1.693 53.173 54.840 0.044 0.000 0.855 108 L CB 0.782 42.919 42.059 0.130 0.000 1.129 108 L HN -0.137 nan 8.230 nan 0.000 0.463 109 P HA 0.257 nan 4.420 nan 0.000 0.267 109 P C 0.451 177.826 177.300 0.126 0.000 1.205 109 P CA 0.842 63.990 63.100 0.081 0.000 0.765 109 P CB 0.866 32.636 31.700 0.117 0.000 0.828 110 G N 1.537 110.403 108.800 0.109 0.000 2.234 110 G HA2 -0.198 3.763 3.960 0.002 0.000 0.235 110 G HA3 -0.198 3.763 3.960 0.002 0.000 0.235 110 G C -0.052 174.863 174.900 0.025 0.000 0.997 110 G CA -0.254 44.834 45.100 -0.020 0.000 0.623 110 G HN 0.514 nan 8.290 nan 0.000 0.514 111 V N 2.331 122.300 119.914 0.092 0.000 2.348 111 V HA 0.389 4.510 4.120 0.002 0.000 0.270 111 V C 1.208 177.417 176.094 0.192 0.000 1.037 111 V CA -0.356 62.036 62.300 0.152 0.000 0.872 111 V CB 1.540 33.473 31.823 0.183 0.000 1.002 111 V HN 0.289 nan 8.190 nan 0.000 0.464 112 E N 3.380 123.697 120.200 0.195 0.000 2.274 112 E HA -0.000 4.351 4.350 0.002 0.000 0.194 112 E C 0.370 177.211 176.600 0.400 0.000 0.996 112 E CA 0.823 57.371 56.400 0.246 0.000 0.840 112 E CB 0.457 30.230 29.700 0.121 0.000 0.772 112 E HN 0.695 nan 8.360 nan 0.000 0.491 113 V N -3.343 116.772 119.914 0.335 0.000 3.282 113 V HA 0.362 4.482 4.120 0.002 0.000 0.295 113 V C -0.371 175.875 176.094 0.254 0.000 1.451 113 V CA -1.204 61.266 62.300 0.284 0.000 1.062 113 V CB 1.701 33.577 31.823 0.088 0.000 1.128 113 V HN -0.224 nan 8.190 nan 0.000 0.456 114 T N 2.761 117.446 114.554 0.218 0.000 2.780 114 T HA 0.671 5.022 4.350 0.002 0.000 0.294 114 T C 0.257 175.034 174.700 0.127 0.000 0.949 114 T CA 0.450 62.660 62.100 0.184 0.000 1.074 114 T CB 0.764 69.728 68.868 0.160 0.000 0.910 114 T HN 1.279 nan 8.240 nan 0.000 0.501 115 T N -0.184 114.444 114.554 0.124 0.000 2.883 115 T HA 0.856 5.207 4.350 0.002 0.000 0.284 115 T C 0.896 175.657 174.700 0.102 0.000 1.041 115 T CA -0.043 62.113 62.100 0.093 0.000 1.007 115 T CB 1.965 70.877 68.868 0.073 0.000 1.220 115 T HN 0.713 nan 8.240 nan 0.000 0.552 116 G N 0.184 109.025 108.800 0.069 0.000 3.465 116 G HA2 0.021 3.982 3.960 0.002 0.000 0.196 116 G HA3 0.021 3.982 3.960 0.002 0.000 0.196 116 G C -2.682 172.175 174.900 -0.073 0.000 1.170 116 G CA -0.549 44.515 45.100 -0.061 0.000 0.887 116 G HN 0.829 nan 8.290 nan 0.000 0.444 117 P HA 0.549 nan 4.420 nan 0.000 0.280 117 P C 0.418 177.729 177.300 0.018 0.000 1.300 117 P CA -0.324 62.771 63.100 -0.008 0.000 0.785 117 P CB 0.766 32.478 31.700 0.020 0.000 0.874 118 L N 2.409 123.644 121.223 0.020 0.000 2.543 118 L HA 0.102 4.443 4.340 0.002 0.000 0.285 118 L C 1.795 178.659 176.870 -0.010 0.000 1.236 118 L CA 1.103 55.955 54.840 0.021 0.000 0.871 118 L CB -0.501 41.566 42.059 0.013 0.000 1.121 118 L HN 0.782 nan 8.230 nan 0.000 0.501 119 G N 0.684 109.472 108.800 -0.020 0.000 2.268 119 G HA2 -0.261 3.700 3.960 0.002 0.000 0.240 119 G HA3 -0.261 3.700 3.960 0.002 0.000 0.240 119 G C 0.974 175.830 174.900 -0.074 0.000 1.010 119 G CA 0.206 45.271 45.100 -0.058 0.000 0.618 119 G HN 0.584 nan 8.290 nan 0.000 0.516 120 Q N 0.531 120.303 119.800 -0.047 0.000 2.049 120 Q HA 0.019 4.360 4.340 0.002 0.000 0.198 120 Q C 2.790 178.772 176.000 -0.029 0.000 0.971 120 Q CA 2.008 57.786 55.803 -0.041 0.000 0.833 120 Q CB -0.959 27.783 28.738 0.006 0.000 0.896 120 Q HN 0.666 nan 8.270 nan 0.000 0.434 121 G N 1.737 110.530 108.800 -0.012 0.000 2.514 121 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 121 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 121 G C 1.507 176.393 174.900 -0.022 0.000 1.198 121 G CA 1.051 46.140 45.100 -0.019 0.000 0.780 121 G HN 0.362 nan 8.290 nan 0.000 0.565 122 I N 1.089 121.655 120.570 -0.006 0.000 2.264 122 I HA -0.120 4.050 4.170 0.002 0.000 0.248 122 I C 2.742 178.873 176.117 0.023 0.000 1.111 122 I CA 1.872 63.187 61.300 0.026 0.000 1.382 122 I CB -0.281 37.743 38.000 0.040 0.000 1.060 122 I HN 0.111 nan 8.210 nan 0.000 0.418 123 S N 0.511 116.201 115.700 -0.015 0.000 2.383 123 S HA -0.131 4.340 4.470 0.002 0.000 0.227 123 S C 1.741 176.315 174.600 -0.044 0.000 1.026 123 S CA 1.609 59.790 58.200 -0.031 0.000 0.981 123 S CB -0.767 62.387 63.200 -0.077 0.000 0.818 123 S HN 0.619 nan 8.310 nan 0.000 0.472 124 N N 1.726 120.393 118.700 -0.054 0.000 2.120 124 N HA -0.066 4.675 4.740 0.002 0.000 0.188 124 N C 1.964 177.430 175.510 -0.073 0.000 1.024 124 N CA 1.002 54.003 53.050 -0.082 0.000 0.852 124 N CB -0.266 38.174 38.487 -0.078 0.000 1.003 124 N HN 0.404 nan 8.380 nan 0.000 0.424 125 A N 0.833 123.627 122.820 -0.043 0.000 1.933 125 A HA -0.099 4.222 4.320 0.002 0.000 0.218 125 A C 2.377 179.934 177.584 -0.045 0.000 1.175 125 A CA 1.103 53.119 52.037 -0.035 0.000 0.628 125 A CB -0.730 18.267 19.000 -0.005 0.000 0.814 125 A HN 0.109 nan 8.150 nan 0.000 0.444 126 V N -0.136 119.764 119.914 -0.023 0.000 2.343 126 V HA -0.203 3.917 4.120 0.002 0.000 0.247 126 V C 2.785 178.811 176.094 -0.113 0.000 1.051 126 V CA 1.998 64.276 62.300 -0.037 0.000 1.036 126 V CB -1.371 30.459 31.823 0.012 0.000 0.654 126 V HN 0.619 nan 8.190 nan 0.000 0.451 127 G N -0.876 107.848 108.800 -0.127 0.000 2.408 127 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 127 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 127 G C 1.615 176.359 174.900 -0.259 0.000 1.150 127 G CA 0.951 45.929 45.100 -0.203 0.000 0.776 127 G HN 0.432 nan 8.290 nan 0.000 0.542 128 M N 0.814 120.314 119.600 -0.167 0.000 2.117 128 M HA 0.015 4.496 4.480 0.002 0.000 0.262 128 M C 3.018 179.183 176.300 -0.226 0.000 1.065 128 M CA 1.403 56.638 55.300 -0.109 0.000 1.114 128 M CB -0.188 32.419 32.600 0.012 0.000 1.361 128 M HN 0.303 nan 8.290 nan 0.000 0.408 129 A N 0.074 122.767 122.820 -0.212 0.000 1.969 129 A HA -0.123 4.198 4.320 0.002 0.000 0.218 129 A C 2.103 179.483 177.584 -0.340 0.000 1.169 129 A CA 1.414 53.299 52.037 -0.253 0.000 0.635 129 A CB -0.553 18.325 19.000 -0.205 0.000 0.810 129 A HN 0.453 nan 8.150 nan 0.000 0.445 130 M N -0.609 118.778 119.600 -0.355 0.000 2.132 130 M HA -0.093 4.388 4.480 0.002 0.000 0.263 130 M C 2.530 178.428 176.300 -0.670 0.000 1.065 130 M CA 1.351 56.389 55.300 -0.436 0.000 1.122 130 M CB -0.355 31.916 32.600 -0.548 0.000 1.365 130 M HN 0.457 nan 8.290 nan 0.000 0.411 131 A N -0.253 122.075 122.820 -0.821 0.000 1.902 131 A HA -0.207 4.114 4.320 0.002 0.000 0.217 131 A C 2.150 179.065 177.584 -1.116 0.000 1.181 131 A CA 1.538 52.854 52.037 -1.202 0.000 0.623 131 A CB -0.768 17.382 19.000 -1.416 0.000 0.818 131 A HN 0.486 nan 8.150 nan 0.000 0.443 132 Q N 0.024 119.198 119.800 -1.043 0.000 2.084 132 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 132 Q C 2.244 178.023 176.000 -0.368 0.000 0.978 132 Q CA 2.016 57.434 55.803 -0.642 0.000 0.844 132 Q CB -0.528 28.012 28.738 -0.330 0.000 0.898 132 Q HN 0.554 nan 8.270 nan 0.000 0.426 133 A N 1.615 124.206 122.820 -0.382 0.000 1.908 133 A HA -0.210 4.111 4.320 0.002 0.000 0.218 133 A C 2.002 179.522 177.584 -0.107 0.000 1.181 133 A CA 1.731 53.554 52.037 -0.356 0.000 0.627 133 A CB -0.879 17.738 19.000 -0.639 0.000 0.818 133 A HN 0.605 nan 8.150 nan 0.000 0.445 134 N N -0.224 118.452 118.700 -0.041 0.000 2.171 134 N HA -0.130 4.611 4.740 0.002 0.000 0.184 134 N C 1.789 177.366 175.510 0.112 0.000 1.021 134 N CA 1.588 54.699 53.050 0.102 0.000 0.854 134 N CB -0.237 38.246 38.487 -0.007 0.000 0.994 134 N HN 0.332 nan 8.380 nan 0.000 0.426 135 L N 1.556 122.842 121.223 0.106 0.000 2.046 135 L HA -0.061 4.280 4.340 0.002 0.000 0.208 135 L C 2.468 179.462 176.870 0.205 0.000 1.077 135 L CA 1.899 56.891 54.840 0.253 0.000 0.747 135 L CB -0.806 41.396 42.059 0.239 0.000 0.896 135 L HN 0.216 nan 8.230 nan 0.000 0.432 136 A N -0.752 122.116 122.820 0.080 0.000 1.873 136 A HA -0.090 4.231 4.320 0.002 0.000 0.215 136 A C 2.402 180.023 177.584 0.060 0.000 1.186 136 A CA 1.668 53.742 52.037 0.063 0.000 0.616 136 A CB -1.140 17.854 19.000 -0.011 0.000 0.823 136 A HN 0.524 nan 8.150 nan 0.000 0.442 137 A N -1.279 121.573 122.820 0.053 0.000 2.015 137 A HA -0.005 4.316 4.320 0.002 0.000 0.219 137 A C 2.196 179.775 177.584 -0.008 0.000 1.163 137 A CA 2.109 54.177 52.037 0.052 0.000 0.646 137 A CB -0.823 18.245 19.000 0.113 0.000 0.806 137 A HN 0.436 nan 8.150 nan 0.000 0.448 138 T N -2.065 112.454 114.554 -0.058 0.000 2.976 138 T HA 0.041 4.392 4.350 0.002 0.000 0.257 138 T C 1.348 175.759 174.700 -0.481 0.000 1.051 138 T CA 1.354 63.275 62.100 -0.299 0.000 1.141 138 T CB -0.244 68.355 68.868 -0.448 0.000 0.881 138 T HN 0.587 nan 8.240 nan 0.000 0.461 139 Y N 0.427 120.747 120.300 0.034 0.000 2.483 139 Y HA 0.390 4.941 4.550 0.002 0.000 0.258 139 Y C 0.826 176.740 175.900 0.022 0.000 1.083 139 Y CA -1.003 57.114 58.100 0.029 0.000 1.283 139 Y CB -0.094 38.352 38.460 -0.023 0.000 1.178 139 Y HN 0.003 nan 8.280 nan 0.000 0.515 140 N N 2.138 120.925 118.700 0.144 0.000 2.454 140 N HA 0.068 4.809 4.740 0.002 0.000 0.254 140 N C -0.245 175.343 175.510 0.130 0.000 1.228 140 N CA 0.516 53.649 53.050 0.138 0.000 0.900 140 N CB 0.440 38.990 38.487 0.106 0.000 1.089 140 N HN 0.039 nan 8.380 nan 0.000 0.449 141 K N 1.329 121.862 120.400 0.222 0.000 2.480 141 K HA 0.501 4.822 4.320 0.002 0.000 0.258 141 K C -2.646 174.137 176.600 0.304 0.000 0.990 141 K CA -1.846 54.560 56.287 0.199 0.000 0.857 141 K CB 1.152 33.689 32.500 0.061 0.000 1.384 141 K HN 0.188 nan 8.250 nan 0.000 0.446 142 P HA 0.022 nan 4.420 nan 0.000 0.261 142 P C 0.582 177.988 177.300 0.176 0.000 1.183 142 P CA 1.168 64.381 63.100 0.189 0.000 0.761 142 P CB 0.238 32.035 31.700 0.162 0.000 0.785 143 G N 2.071 110.877 108.800 0.010 0.000 2.184 143 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 143 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 143 G C -0.020 174.575 174.900 -0.508 0.000 0.975 143 G CA -0.385 44.561 45.100 -0.257 0.000 0.642 143 G HN 0.441 nan 8.290 nan 0.000 0.536 144 F N 1.586 121.639 119.950 0.172 0.000 2.686 144 F HA 0.450 4.978 4.527 0.002 0.000 0.365 144 F C 0.368 176.239 175.800 0.119 0.000 1.196 144 F CA -0.608 57.507 58.000 0.192 0.000 1.198 144 F CB 1.505 40.751 39.000 0.410 0.000 1.454 144 F HN -0.080 nan 8.300 nan 0.000 0.539 145 T N 3.955 118.624 114.554 0.192 0.000 3.162 145 T HA 0.248 4.599 4.350 0.002 0.000 0.316 145 T C 1.633 176.436 174.700 0.173 0.000 1.182 145 T CA -0.049 62.142 62.100 0.152 0.000 1.015 145 T CB 0.107 69.042 68.868 0.111 0.000 1.089 145 T HN 0.452 nan 8.240 nan 0.000 0.646 146 L N 1.023 122.336 121.223 0.149 0.000 2.179 146 L HA 0.121 4.462 4.340 0.002 0.000 0.208 146 L C 1.503 178.591 176.870 0.363 0.000 1.096 146 L CA 0.613 55.583 54.840 0.216 0.000 0.779 146 L CB 0.069 42.110 42.059 -0.030 0.000 0.922 146 L HN 0.417 nan 8.230 nan 0.000 0.443 147 S N 0.127 115.932 115.700 0.175 0.000 2.605 147 S HA 0.372 4.843 4.470 0.002 0.000 0.308 147 S C -0.740 173.865 174.600 0.008 0.000 1.113 147 S CA -0.677 57.577 58.200 0.090 0.000 1.049 147 S CB 0.931 64.188 63.200 0.095 0.000 1.001 147 S HN 0.409 nan 8.310 nan 0.000 0.480 148 D N 2.746 123.107 120.400 -0.064 0.000 2.825 148 D HA -0.006 4.635 4.640 0.002 0.000 0.294 148 D C -0.206 175.921 176.300 -0.289 0.000 1.651 148 D CA -0.425 53.481 54.000 -0.157 0.000 0.847 148 D CB -1.113 39.636 40.800 -0.084 0.000 1.389 148 D HN 0.576 nan 8.370 nan 0.000 0.426 149 N N 0.390 118.935 118.700 -0.258 0.000 2.399 149 N HA 0.048 4.789 4.740 0.002 0.000 0.250 149 N C -0.727 174.548 175.510 -0.393 0.000 1.272 149 N CA 0.211 53.094 53.050 -0.278 0.000 0.928 149 N CB 0.893 39.223 38.487 -0.262 0.000 1.158 149 N HN -0.039 nan 8.380 nan 0.000 0.463 150 Y N -0.824 119.337 120.300 -0.232 0.000 2.453 150 Y HA 0.292 4.843 4.550 0.001 0.000 0.326 150 Y C 0.438 176.074 175.900 -0.441 0.000 1.186 150 Y CA -0.360 57.502 58.100 -0.396 0.000 1.200 150 Y CB 1.797 39.886 38.460 -0.618 0.000 1.247 150 Y HN 0.407 nan 8.280 nan 0.000 0.482 151 T N 2.417 116.790 114.554 -0.302 0.000 2.833 151 T HA 0.379 4.730 4.350 0.002 0.000 0.297 151 T C -1.439 173.122 174.700 -0.232 0.000 1.015 151 T CA -0.638 61.337 62.100 -0.208 0.000 0.963 151 T CB -0.285 68.509 68.868 -0.123 0.000 0.955 151 T HN 0.232 nan 8.240 nan 0.000 0.449 152 Y N 1.655 121.988 120.300 0.054 0.000 2.361 152 Y HA 0.664 5.215 4.550 0.002 0.000 0.332 152 Y C 0.125 176.003 175.900 -0.038 0.000 1.101 152 Y CA -1.045 57.101 58.100 0.078 0.000 1.137 152 Y CB 1.360 39.908 38.460 0.148 0.000 1.207 152 Y HN 0.304 nan 8.280 nan 0.000 0.463 153 V N 3.867 123.905 119.914 0.207 0.000 2.760 153 V HA 0.408 4.529 4.120 0.002 0.000 0.309 153 V C -1.107 175.164 176.094 0.296 0.000 1.077 153 V CA -1.087 61.238 62.300 0.043 0.000 0.910 153 V CB 2.031 33.900 31.823 0.078 0.000 1.008 153 V HN 0.403 nan 8.190 nan 0.000 0.424 154 F N 5.245 125.128 119.950 -0.113 0.000 2.436 154 F HA 0.870 5.398 4.527 0.001 0.000 0.340 154 F C -0.003 175.800 175.800 0.004 0.000 1.113 154 F CA -1.327 56.691 58.000 0.030 0.000 1.022 154 F CB 1.715 40.780 39.000 0.109 0.000 1.128 154 F HN 0.487 nan 8.300 nan 0.000 0.466 155 L N 0.797 122.133 121.223 0.189 0.000 2.568 155 L HA 1.088 5.429 4.340 0.002 0.000 0.257 155 L C -0.593 176.379 176.870 0.170 0.000 1.024 155 L CA -0.845 54.071 54.840 0.127 0.000 0.854 155 L CB 2.053 44.151 42.059 0.065 0.000 1.460 155 L HN 0.605 nan 8.230 nan 0.000 0.409 156 G N -0.415 108.486 108.800 0.167 0.000 3.175 156 G HA2 0.326 4.287 3.960 0.002 0.000 0.255 156 G HA3 0.326 4.287 3.960 0.002 0.000 0.255 156 G C -0.326 174.694 174.900 0.201 0.000 1.352 156 G CA -0.087 45.166 45.100 0.256 0.000 1.037 156 G HN 0.736 nan 8.290 nan 0.000 0.556 157 D N -0.118 120.439 120.400 0.261 0.000 2.178 157 D HA -0.110 4.531 4.640 0.002 0.000 0.201 157 D C 2.426 178.610 176.300 -0.193 0.000 0.980 157 D CA 1.528 55.588 54.000 0.099 0.000 0.842 157 D CB -0.246 40.677 40.800 0.204 0.000 0.948 157 D HN 0.417 nan 8.370 nan 0.000 0.472 158 G N 0.732 109.489 108.800 -0.071 0.000 2.421 158 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 158 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 158 G C 1.941 176.774 174.900 -0.112 0.000 1.171 158 G CA 0.886 45.923 45.100 -0.106 0.000 0.775 158 G HN 0.314 nan 8.290 nan 0.000 0.543 159 C N 0.264 119.532 119.300 -0.053 0.000 2.440 159 C HA 0.125 4.586 4.460 0.002 0.000 0.278 159 C C 2.855 177.785 174.990 -0.100 0.000 1.295 159 C CA 0.303 59.288 59.018 -0.055 0.000 1.738 159 C CB -1.022 26.709 27.740 -0.015 0.000 1.987 159 C HN 0.412 nan 8.230 nan 0.000 0.492 160 L N 0.222 121.353 121.223 -0.154 0.000 2.275 160 L HA -0.173 4.168 4.340 0.002 0.000 0.215 160 L C 2.616 179.379 176.870 -0.178 0.000 1.119 160 L CA 1.316 56.072 54.840 -0.140 0.000 0.790 160 L CB -0.573 41.393 42.059 -0.154 0.000 0.919 160 L HN 0.501 nan 8.230 nan 0.000 0.443 161 Q N -0.765 118.829 119.800 -0.343 0.000 2.302 161 Q HA 0.007 4.348 4.340 0.002 0.000 0.202 161 Q C 0.222 176.135 176.000 -0.145 0.000 0.936 161 Q CA 0.159 55.766 55.803 -0.327 0.000 0.886 161 Q CB 0.416 28.861 28.738 -0.488 0.000 0.986 161 Q HN 0.314 nan 8.270 nan 0.000 0.487 162 E N 0.503 120.634 120.200 -0.115 0.000 2.324 162 E HA 0.001 4.351 4.350 0.002 0.000 0.271 162 E C 0.888 177.460 176.600 -0.046 0.000 1.028 162 E CA 0.114 56.475 56.400 -0.065 0.000 0.890 162 E CB 1.164 30.828 29.700 -0.059 0.000 1.004 162 E HN 0.331 nan 8.360 nan 0.000 0.431 163 G N 4.204 112.995 108.800 -0.016 0.000 2.507 163 G HA2 -0.291 3.670 3.960 0.002 0.000 0.221 163 G HA3 -0.291 3.670 3.960 0.002 0.000 0.221 163 G C 1.426 176.312 174.900 -0.023 0.000 1.119 163 G CA 0.448 45.549 45.100 0.002 0.000 0.751 163 G HN 0.641 nan 8.290 nan 0.000 0.574 164 I N 1.486 122.012 120.570 -0.073 0.000 2.264 164 I HA -0.242 3.929 4.170 0.002 0.000 0.248 164 I C 3.003 179.037 176.117 -0.139 0.000 1.111 164 I CA 1.957 63.143 61.300 -0.190 0.000 1.382 164 I CB -0.083 37.576 38.000 -0.568 0.000 1.060 164 I HN 0.350 nan 8.210 nan 0.000 0.418 165 S N -0.784 114.854 115.700 -0.104 0.000 2.428 165 S HA -0.114 4.357 4.470 0.002 0.000 0.230 165 S C 1.991 176.533 174.600 -0.097 0.000 1.014 165 S CA 1.245 59.401 58.200 -0.072 0.000 0.957 165 S CB -0.323 62.854 63.200 -0.038 0.000 0.784 165 S HN 0.457 nan 8.310 nan 0.000 0.499 166 S N 1.931 117.579 115.700 -0.087 0.000 2.368 166 S HA -0.045 4.426 4.470 0.002 0.000 0.224 166 S C 1.898 176.344 174.600 -0.256 0.000 1.029 166 S CA 1.254 59.375 58.200 -0.132 0.000 0.988 166 S CB -0.369 62.836 63.200 0.009 0.000 0.838 166 S HN 0.680 nan 8.310 nan 0.000 0.462 167 E N 1.373 121.492 120.200 -0.135 0.000 2.038 167 E HA -0.148 4.203 4.350 0.002 0.000 0.195 167 E C 2.377 178.896 176.600 -0.135 0.000 1.000 167 E CA 1.182 57.515 56.400 -0.111 0.000 0.803 167 E CB -0.284 29.394 29.700 -0.037 0.000 0.750 167 E HN 0.494 nan 8.360 nan 0.000 0.448 168 A N 0.886 123.643 122.820 -0.105 0.000 1.933 168 A HA -0.165 4.155 4.320 0.002 0.000 0.218 168 A C 2.325 179.885 177.584 -0.041 0.000 1.175 168 A CA 1.658 53.664 52.037 -0.051 0.000 0.628 168 A CB -0.361 18.623 19.000 -0.026 0.000 0.814 168 A HN 0.114 nan 8.150 nan 0.000 0.444 169 S N -0.658 114.940 115.700 -0.171 0.000 2.406 169 S HA -0.097 4.374 4.470 0.002 0.000 0.228 169 S C 2.274 176.616 174.600 -0.429 0.000 1.020 169 S CA 1.209 59.293 58.200 -0.194 0.000 0.965 169 S CB -0.254 62.566 63.200 -0.633 0.000 0.798 169 S HN 0.691 nan 8.310 nan 0.000 0.488 170 S N 1.437 116.634 115.700 -0.840 0.000 2.356 170 S HA -0.053 4.418 4.470 0.002 0.000 0.223 170 S C 1.857 176.383 174.600 -0.123 0.000 1.032 170 S CA 0.969 58.782 58.200 -0.644 0.000 1.005 170 S CB -0.408 62.532 63.200 -0.435 0.000 0.867 170 S HN 0.357 nan 8.310 nan 0.000 0.449 171 L N 1.801 122.979 121.223 -0.075 0.000 2.093 171 L HA 0.197 4.538 4.340 0.002 0.000 0.208 171 L C 2.471 179.388 176.870 0.078 0.000 1.085 171 L CA 1.950 56.809 54.840 0.032 0.000 0.755 171 L CB -1.179 40.891 42.059 0.018 0.000 0.904 171 L HN 0.339 nan 8.230 nan 0.000 0.435 172 A N -0.599 122.271 122.820 0.082 0.000 1.933 172 A HA -0.060 4.260 4.320 0.002 0.000 0.218 172 A C 2.323 179.880 177.584 -0.046 0.000 1.175 172 A CA 1.497 53.560 52.037 0.043 0.000 0.628 172 A CB -1.489 17.602 19.000 0.152 0.000 0.814 172 A HN 0.516 nan 8.150 nan 0.000 0.444 173 G N -1.108 107.761 108.800 0.115 0.000 2.402 173 G HA2 -0.268 3.693 3.960 0.002 0.000 0.216 173 G HA3 -0.268 3.693 3.960 0.002 0.000 0.216 173 G C 1.478 176.402 174.900 0.040 0.000 1.162 173 G CA 1.379 46.529 45.100 0.083 0.000 0.777 173 G HN 0.788 nan 8.290 nan 0.000 0.539 174 H N 0.585 119.664 119.070 0.015 0.000 2.387 174 H HA 0.090 4.647 4.556 0.002 0.000 0.299 174 H C 2.180 177.478 175.328 -0.050 0.000 1.090 174 H CA 1.198 57.236 56.048 -0.016 0.000 1.332 174 H CB -0.298 29.448 29.762 -0.027 0.000 1.386 174 H HN 0.272 nan 8.280 nan 0.000 0.516 175 L N 0.441 121.528 121.223 -0.226 0.000 2.610 175 L HA 0.004 4.345 4.340 0.002 0.000 0.232 175 L C 0.498 177.276 176.870 -0.153 0.000 1.149 175 L CA 0.520 55.221 54.840 -0.233 0.000 0.872 175 L CB -0.238 41.819 42.059 -0.003 0.000 0.992 175 L HN 0.289 nan 8.230 nan 0.000 0.447 176 K N 0.788 121.082 120.400 -0.177 0.000 3.156 176 K HA -0.186 4.134 4.320 0.002 0.000 0.266 176 K C -0.233 176.291 176.600 -0.126 0.000 0.966 176 K CA 0.313 56.513 56.287 -0.144 0.000 0.719 176 K CB -1.873 30.558 32.500 -0.115 0.000 1.333 176 K HN 0.344 nan 8.250 nan 0.000 0.468 177 L N 0.732 121.830 121.223 -0.209 0.000 2.415 177 L HA 0.044 4.385 4.340 0.002 0.000 0.269 177 L C 1.870 178.581 176.870 -0.265 0.000 1.244 177 L CA 0.148 54.840 54.840 -0.246 0.000 1.113 177 L CB 0.090 41.997 42.059 -0.252 0.000 1.352 177 L HN 0.436 nan 8.230 nan 0.000 0.433 178 G N 1.194 109.879 108.800 -0.192 0.000 2.559 178 G HA2 -0.205 3.756 3.960 0.002 0.000 0.216 178 G HA3 -0.205 3.756 3.960 0.002 0.000 0.216 178 G C 1.096 175.943 174.900 -0.088 0.000 1.126 178 G CA 0.150 45.170 45.100 -0.133 0.000 0.778 178 G HN 0.500 nan 8.290 nan 0.000 0.543 179 N N -0.648 117.959 118.700 -0.156 0.000 2.270 179 N HA 0.170 4.911 4.740 0.002 0.000 0.198 179 N C -0.238 175.220 175.510 -0.088 0.000 1.117 179 N CA -0.294 52.681 53.050 -0.126 0.000 0.845 179 N CB 0.411 38.669 38.487 -0.383 0.000 0.980 179 N HN 0.254 nan 8.380 nan 0.000 0.486 180 L N 1.283 122.420 121.223 -0.142 0.000 2.264 180 L HA 0.538 4.879 4.340 0.002 0.000 0.289 180 L C -0.957 175.873 176.870 -0.067 0.000 1.044 180 L CA -0.223 54.535 54.840 -0.137 0.000 0.807 180 L CB 0.473 42.410 42.059 -0.203 0.000 1.192 180 L HN -0.039 nan 8.230 nan 0.000 0.425 181 I N 5.477 126.062 120.570 0.025 0.000 2.447 181 I HA 0.642 4.813 4.170 0.002 0.000 0.287 181 I C -0.404 175.893 176.117 0.299 0.000 1.023 181 I CA -0.615 60.790 61.300 0.175 0.000 1.083 181 I CB 1.850 39.987 38.000 0.228 0.000 1.245 181 I HN 0.758 nan 8.210 nan 0.000 0.434 182 A N 7.605 130.629 122.820 0.340 0.000 2.342 182 A HA 0.840 5.161 4.320 0.002 0.000 0.323 182 A C -0.719 177.017 177.584 0.253 0.000 1.125 182 A CA -0.483 51.743 52.037 0.315 0.000 0.785 182 A CB 0.975 20.160 19.000 0.307 0.000 1.221 182 A HN 0.690 nan 8.150 nan 0.000 0.463 183 I N 2.852 123.585 120.570 0.273 0.000 2.355 183 I HA 0.186 4.357 4.170 0.002 0.000 0.288 183 I C -1.079 175.094 176.117 0.093 0.000 0.999 183 I CA -0.556 60.837 61.300 0.155 0.000 1.163 183 I CB 1.271 39.354 38.000 0.139 0.000 1.316 183 I HN 0.735 nan 8.210 nan 0.000 0.454 184 Y N 6.598 126.844 120.300 -0.091 0.000 2.383 184 Y HA 0.242 4.793 4.550 0.002 0.000 0.344 184 Y C -0.018 175.817 175.900 -0.108 0.000 0.986 184 Y CA -1.400 56.638 58.100 -0.104 0.000 1.175 184 Y CB 0.684 39.062 38.460 -0.136 0.000 1.152 184 Y HN 0.478 nan 8.280 nan 0.000 0.511 185 D N 4.853 125.232 120.400 -0.034 0.000 2.455 185 D HA 0.017 4.658 4.640 0.002 0.000 0.234 185 D C -0.864 175.202 176.300 -0.390 0.000 1.224 185 D CA 0.036 53.910 54.000 -0.211 0.000 0.999 185 D CB -0.293 40.455 40.800 -0.088 0.000 1.072 185 D HN 0.604 nan 8.370 nan 0.000 0.514 186 D N 2.497 122.469 120.400 -0.713 0.000 2.508 186 D HA 0.010 4.651 4.640 0.002 0.000 0.224 186 D C 0.459 176.609 176.300 -0.251 0.000 1.171 186 D CA -0.336 53.235 54.000 -0.715 0.000 1.006 186 D CB -0.257 40.076 40.800 -0.778 0.000 1.073 186 D HN 0.313 nan 8.370 nan 0.000 0.513 187 N N 1.819 120.458 118.700 -0.100 0.000 2.203 187 N HA 0.008 4.749 4.740 0.002 0.000 0.207 187 N C -0.018 175.518 175.510 0.042 0.000 1.130 187 N CA -0.396 52.646 53.050 -0.013 0.000 0.861 187 N CB -0.010 38.492 38.487 0.026 0.000 1.005 187 N HN 0.207 nan 8.380 nan 0.000 0.507 188 K N -0.153 120.285 120.400 0.063 0.000 3.016 188 K HA -0.139 4.182 4.320 0.002 0.000 0.262 188 K C -0.874 175.790 176.600 0.106 0.000 1.043 188 K CA 0.680 57.023 56.287 0.094 0.000 0.761 188 K CB -1.056 31.478 32.500 0.056 0.000 1.230 188 K HN 0.351 nan 8.250 nan 0.000 0.485 189 I N 0.229 120.872 120.570 0.122 0.000 2.656 189 I HA 0.287 4.458 4.170 0.002 0.000 0.292 189 I C 0.652 176.828 176.117 0.098 0.000 1.144 189 I CA -0.353 61.016 61.300 0.116 0.000 1.038 189 I CB 2.147 40.229 38.000 0.137 0.000 1.244 189 I HN 0.222 nan 8.210 nan 0.000 0.420 190 T N 1.739 116.319 114.554 0.043 0.000 2.716 190 T HA 0.598 4.949 4.350 0.002 0.000 0.286 190 T C 1.310 175.937 174.700 -0.121 0.000 1.052 190 T CA -0.670 61.398 62.100 -0.054 0.000 1.024 190 T CB 1.412 70.247 68.868 -0.054 0.000 1.349 190 T HN 0.339 nan 8.240 nan 0.000 0.525 191 I N 0.469 120.883 120.570 -0.260 0.000 2.264 191 I HA -0.148 4.023 4.170 0.002 0.000 0.248 191 I C 1.525 177.595 176.117 -0.078 0.000 1.111 191 I CA 1.640 62.809 61.300 -0.219 0.000 1.382 191 I CB -0.348 37.508 38.000 -0.241 0.000 1.060 191 I HN 0.639 nan 8.210 nan 0.000 0.418 192 D N 0.407 120.751 120.400 -0.093 0.000 2.363 192 D HA 0.168 4.809 4.640 0.002 0.000 0.226 192 D C 0.876 177.066 176.300 -0.184 0.000 1.020 192 D CA 0.953 54.888 54.000 -0.107 0.000 0.892 192 D CB 0.348 41.103 40.800 -0.074 0.000 0.900 192 D HN 0.525 nan 8.370 nan 0.000 0.531 193 G N -0.222 108.478 108.800 -0.165 0.000 2.250 193 G HA2 0.155 4.116 3.960 0.002 0.000 0.196 193 G HA3 0.155 4.116 3.960 0.002 0.000 0.196 193 G C -0.666 174.214 174.900 -0.034 0.000 1.308 193 G CA -0.362 44.620 45.100 -0.197 0.000 1.207 193 G HN 0.345 nan 8.290 nan 0.000 0.505 194 A N -0.003 122.807 122.820 -0.016 0.000 2.498 194 A HA 0.552 4.873 4.320 0.002 0.000 0.239 194 A C 1.899 179.514 177.584 0.053 0.000 1.068 194 A CA 1.619 53.676 52.037 0.033 0.000 0.766 194 A CB 0.056 19.072 19.000 0.026 0.000 1.003 194 A HN 2.206 nan 8.150 nan 0.000 0.497 195 T N -0.191 114.421 114.554 0.096 0.000 2.881 195 T HA -0.192 4.159 4.350 0.002 0.000 0.270 195 T C 1.778 176.556 174.700 0.130 0.000 1.068 195 T CA 1.653 63.851 62.100 0.163 0.000 1.131 195 T CB -0.831 68.195 68.868 0.262 0.000 0.871 195 T HN 1.185 nan 8.240 nan 0.000 0.479 196 S N 2.803 118.544 115.700 0.069 0.000 2.462 196 S HA -0.108 4.363 4.470 0.002 0.000 0.243 196 S C 2.036 176.659 174.600 0.039 0.000 1.003 196 S CA 1.072 59.295 58.200 0.038 0.000 0.970 196 S CB -1.224 61.986 63.200 0.018 0.000 0.762 196 S HN 0.883 nan 8.310 nan 0.000 0.510 197 I N -0.361 120.234 120.570 0.041 0.000 3.428 197 I HA 0.184 4.355 4.170 0.002 0.000 0.286 197 I C 1.413 177.555 176.117 0.042 0.000 1.287 197 I CA 0.770 62.086 61.300 0.027 0.000 1.396 197 I CB -0.087 37.916 38.000 0.005 0.000 1.062 197 I HN 0.452 nan 8.210 nan 0.000 0.471 198 S N -1.000 114.749 115.700 0.082 0.000 2.583 198 S HA 0.235 4.705 4.470 0.002 0.000 0.264 198 S C -0.163 174.563 174.600 0.211 0.000 1.008 198 S CA -0.461 57.800 58.200 0.101 0.000 1.435 198 S CB -0.231 63.008 63.200 0.064 0.000 1.236 198 S HN 0.348 nan 8.310 nan 0.000 0.669 199 F N 3.788 123.742 119.950 0.007 0.000 3.094 199 F HA 0.501 5.029 4.527 0.001 0.000 0.385 199 F C -1.347 174.468 175.800 0.025 0.000 1.231 199 F CA -1.277 56.732 58.000 0.015 0.000 1.207 199 F CB 1.257 40.270 39.000 0.021 0.000 1.703 199 F HN 0.165 nan 8.300 nan 0.000 0.610 200 D N 1.471 121.782 120.400 -0.148 0.000 2.571 200 D HA 0.085 4.726 4.640 0.002 0.000 0.239 200 D C 0.151 176.308 176.300 -0.238 0.000 1.267 200 D CA -0.227 53.651 54.000 -0.203 0.000 0.823 200 D CB -0.260 40.494 40.800 -0.077 0.000 1.056 200 D HN 0.624 nan 8.370 nan 0.000 0.494 201 E N -0.107 119.885 120.200 -0.346 0.000 2.410 201 E HA 0.073 4.424 4.350 0.002 0.000 0.255 201 E C -0.396 176.067 176.600 -0.228 0.000 1.194 201 E CA -0.603 55.660 56.400 -0.227 0.000 0.955 201 E CB 0.607 30.207 29.700 -0.166 0.000 0.988 201 E HN -0.141 nan 8.360 nan 0.000 0.461 202 D N 1.823 122.149 120.400 -0.122 0.000 2.468 202 D HA 0.059 4.700 4.640 0.002 0.000 0.218 202 D C 0.739 177.010 176.300 -0.048 0.000 1.155 202 D CA -0.367 53.591 54.000 -0.071 0.000 0.924 202 D CB 1.014 41.792 40.800 -0.036 0.000 1.029 202 D HN 0.358 nan 8.370 nan 0.000 0.515 203 V N 3.994 123.880 119.914 -0.046 0.000 2.287 203 V HA -0.284 3.837 4.120 0.002 0.000 0.248 203 V C 2.536 178.672 176.094 0.070 0.000 1.053 203 V CA 2.176 64.484 62.300 0.013 0.000 1.027 203 V CB -0.745 31.074 31.823 -0.007 0.000 0.646 203 V HN 0.641 nan 8.190 nan 0.000 0.447 204 A N -0.184 122.685 122.820 0.082 0.000 1.883 204 A HA -0.308 4.013 4.320 0.002 0.000 0.217 204 A C 2.363 180.000 177.584 0.089 0.000 1.186 204 A CA 2.395 54.494 52.037 0.103 0.000 0.624 204 A CB -0.553 18.580 19.000 0.221 0.000 0.822 204 A HN 0.544 nan 8.150 nan 0.000 0.444 205 K N -0.509 119.922 120.400 0.051 0.000 2.057 205 K HA -0.200 4.121 4.320 0.002 0.000 0.207 205 K C 2.340 178.895 176.600 -0.076 0.000 1.049 205 K CA 1.612 57.902 56.287 0.005 0.000 0.931 205 K CB -0.195 32.299 32.500 -0.010 0.000 0.714 205 K HN 0.455 nan 8.250 nan 0.000 0.440 206 R N -0.645 119.783 120.500 -0.120 0.000 2.073 206 R HA -0.178 4.163 4.340 0.002 0.000 0.234 206 R C 2.051 177.987 176.300 -0.607 0.000 1.134 206 R CA 1.801 57.693 56.100 -0.347 0.000 0.952 206 R CB -0.421 29.709 30.300 -0.284 0.000 0.850 206 R HN 0.236 nan 8.270 nan 0.000 0.433 207 Y N 1.127 121.200 120.300 -0.378 0.000 2.293 207 Y HA -0.123 4.428 4.550 0.002 0.000 0.291 207 Y C 2.128 178.002 175.900 -0.045 0.000 1.137 207 Y CA 1.689 59.619 58.100 -0.284 0.000 1.202 207 Y CB 0.010 38.314 38.460 -0.260 0.000 0.990 207 Y HN 0.243 nan 8.280 nan 0.000 0.537 208 E N -0.602 119.648 120.200 0.084 0.000 2.150 208 E HA -0.184 4.167 4.350 0.002 0.000 0.193 208 E C 2.357 178.990 176.600 0.056 0.000 0.985 208 E CA 0.793 57.265 56.400 0.119 0.000 0.814 208 E CB -0.230 29.526 29.700 0.093 0.000 0.752 208 E HN 0.456 nan 8.360 nan 0.000 0.466 209 A N 0.704 123.471 122.820 -0.088 0.000 1.972 209 A HA -0.171 4.149 4.320 0.002 0.000 0.219 209 A C 1.527 179.108 177.584 -0.006 0.000 1.169 209 A CA 1.103 53.076 52.037 -0.107 0.000 0.635 209 A CB -0.546 18.312 19.000 -0.237 0.000 0.810 209 A HN 0.236 nan 8.150 nan 0.000 0.446 210 Y N -0.995 119.321 120.300 0.027 0.000 2.561 210 Y HA 0.297 4.848 4.550 0.001 0.000 0.291 210 Y C 1.950 177.979 175.900 0.214 0.000 1.141 210 Y CA 0.079 58.232 58.100 0.088 0.000 1.303 210 Y CB -0.439 38.042 38.460 0.034 0.000 1.015 210 Y HN 0.460 nan 8.280 nan 0.000 0.547 211 G N -2.421 106.590 108.800 0.352 0.000 2.138 211 G HA2 -0.226 3.735 3.960 0.002 0.000 0.193 211 G HA3 -0.226 3.735 3.960 0.002 0.000 0.193 211 G C -0.345 174.736 174.900 0.300 0.000 0.998 211 G CA -0.552 44.700 45.100 0.254 0.000 0.668 211 G HN 0.160 nan 8.290 nan 0.000 0.516 212 W N 0.895 122.284 121.300 0.149 0.000 2.375 212 W HA 0.638 5.298 4.660 0.001 0.000 0.336 212 W C 0.645 177.239 176.519 0.124 0.000 1.160 212 W CA -0.710 56.737 57.345 0.169 0.000 1.266 212 W CB 0.749 30.396 29.460 0.312 0.000 1.195 212 W HN 0.252 nan 8.180 nan 0.000 0.599 213 E N 1.115 121.509 120.200 0.324 0.000 2.249 213 E HA 0.459 4.810 4.350 0.002 0.000 0.280 213 E C -1.461 175.267 176.600 0.213 0.000 1.016 213 E CA -0.369 56.154 56.400 0.204 0.000 0.830 213 E CB 1.097 30.872 29.700 0.126 0.000 1.081 213 E HN 0.226 nan 8.360 nan 0.000 0.395 214 V N 6.255 126.236 119.914 0.112 0.000 2.444 214 V HA 0.359 4.480 4.120 0.002 0.000 0.294 214 V C -0.058 175.902 176.094 -0.223 0.000 1.022 214 V CA -0.620 61.647 62.300 -0.055 0.000 0.850 214 V CB 1.159 32.926 31.823 -0.092 0.000 0.992 214 V HN 0.672 nan 8.190 nan 0.000 0.426 215 L N 4.464 125.509 121.223 -0.297 0.000 2.304 215 L HA 0.735 5.076 4.340 0.002 0.000 0.268 215 L C -1.246 175.321 176.870 -0.505 0.000 1.010 215 L CA -0.899 53.805 54.840 -0.227 0.000 0.813 215 L CB 1.984 44.034 42.059 -0.015 0.000 1.315 215 L HN 0.495 nan 8.230 nan 0.000 0.445 216 Y N -0.749 119.573 120.300 0.038 0.000 2.553 216 Y HA 0.614 5.165 4.550 0.001 0.000 0.347 216 Y C -0.554 175.346 175.900 0.000 0.000 1.019 216 Y CA -1.011 57.098 58.100 0.014 0.000 1.032 216 Y CB 2.089 40.553 38.460 0.008 0.000 1.284 216 Y HN -0.003 nan 8.280 nan 0.000 0.466 217 V N 2.254 122.246 119.914 0.130 0.000 2.439 217 V HA 0.195 4.316 4.120 0.002 0.000 0.277 217 V C 0.281 176.389 176.094 0.022 0.000 1.008 217 V CA -0.691 61.639 62.300 0.051 0.000 0.846 217 V CB 1.209 33.032 31.823 -0.001 0.000 1.031 217 V HN 0.938 nan 8.190 nan 0.000 0.441 218 E N 2.171 122.386 120.200 0.025 0.000 2.077 218 E HA -0.151 4.200 4.350 0.002 0.000 0.193 218 E C 0.970 177.550 176.600 -0.032 0.000 0.989 218 E CA 0.980 57.378 56.400 -0.003 0.000 0.800 218 E CB 0.177 29.872 29.700 -0.008 0.000 0.746 218 E HN 0.584 nan 8.360 nan 0.000 0.452 219 N N -0.004 118.670 118.700 -0.042 0.000 2.976 219 N HA 0.077 4.817 4.740 0.002 0.000 0.255 219 N C 0.274 175.717 175.510 -0.111 0.000 1.312 219 N CA -0.080 52.927 53.050 -0.072 0.000 0.897 219 N CB 0.923 39.375 38.487 -0.059 0.000 1.184 219 N HN 0.064 nan 8.380 nan 0.000 0.497 220 G N 1.236 109.958 108.800 -0.130 0.000 2.625 220 G HA2 -0.174 3.787 3.960 0.002 0.000 0.214 220 G HA3 -0.174 3.787 3.960 0.002 0.000 0.214 220 G C 1.171 175.929 174.900 -0.236 0.000 1.132 220 G CA 0.188 45.190 45.100 -0.163 0.000 0.782 220 G HN 0.534 nan 8.290 nan 0.000 0.538 221 N N -0.090 118.430 118.700 -0.299 0.000 2.270 221 N HA 0.010 4.751 4.740 0.002 0.000 0.181 221 N C 1.622 176.832 175.510 -0.499 0.000 1.016 221 N CA 1.114 53.827 53.050 -0.563 0.000 0.870 221 N CB 0.092 38.127 38.487 -0.753 0.000 0.979 221 N HN 0.451 nan 8.380 nan 0.000 0.431 222 E N -0.984 119.044 120.200 -0.288 0.000 2.617 222 E HA 0.030 4.381 4.350 0.002 0.000 0.208 222 E C -0.682 175.831 176.600 -0.145 0.000 0.888 222 E CA -0.123 56.158 56.400 -0.198 0.000 1.485 222 E CB 0.486 30.114 29.700 -0.120 0.000 1.482 222 E HN 0.021 nan 8.360 nan 0.000 0.813 223 D N 2.074 122.400 120.400 -0.123 0.000 2.541 223 D HA 0.058 4.699 4.640 0.002 0.000 0.231 223 D C 0.987 177.219 176.300 -0.113 0.000 1.163 223 D CA 0.174 54.124 54.000 -0.084 0.000 1.077 223 D CB 0.100 40.870 40.800 -0.049 0.000 1.110 223 D HN 0.151 nan 8.370 nan 0.000 0.499 224 L N 1.500 122.611 121.223 -0.187 0.000 2.046 224 L HA -0.182 4.159 4.340 0.002 0.000 0.208 224 L C 2.418 179.168 176.870 -0.200 0.000 1.077 224 L CA 1.250 55.844 54.840 -0.410 0.000 0.747 224 L CB -0.554 41.016 42.059 -0.814 0.000 0.896 224 L HN 0.326 nan 8.230 nan 0.000 0.432 225 A N 0.600 123.481 122.820 0.102 0.000 1.902 225 A HA -0.117 4.204 4.320 0.002 0.000 0.217 225 A C 2.432 180.114 177.584 0.162 0.000 1.181 225 A CA 1.758 53.976 52.037 0.303 0.000 0.623 225 A CB -1.243 17.894 19.000 0.228 0.000 0.818 225 A HN 0.445 nan 8.150 nan 0.000 0.443 226 G N 0.014 108.859 108.800 0.075 0.000 2.418 226 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 226 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 226 G C 1.525 176.455 174.900 0.049 0.000 1.158 226 G CA 1.118 46.250 45.100 0.054 0.000 0.771 226 G HN 0.486 nan 8.290 nan 0.000 0.545 227 I N 1.348 121.928 120.570 0.018 0.000 2.179 227 I HA -0.174 3.997 4.170 0.002 0.000 0.242 227 I C 3.312 179.467 176.117 0.063 0.000 1.088 227 I CA 1.005 62.312 61.300 0.013 0.000 1.357 227 I CB -0.282 37.692 38.000 -0.042 0.000 1.051 227 I HN 0.243 nan 8.210 nan 0.000 0.409 228 A N 0.694 123.586 122.820 0.121 0.000 1.908 228 A HA -0.270 4.051 4.320 0.002 0.000 0.218 228 A C 2.410 180.067 177.584 0.122 0.000 1.181 228 A CA 1.945 54.093 52.037 0.186 0.000 0.627 228 A CB -0.555 18.686 19.000 0.403 0.000 0.818 228 A HN 0.361 nan 8.150 nan 0.000 0.445 229 K N -0.375 120.092 120.400 0.113 0.000 2.057 229 K HA -0.076 4.245 4.320 0.002 0.000 0.207 229 K C 2.164 178.806 176.600 0.071 0.000 1.049 229 K CA 1.153 57.489 56.287 0.083 0.000 0.931 229 K CB -0.317 32.230 32.500 0.079 0.000 0.714 229 K HN 0.371 nan 8.250 nan 0.000 0.440 230 A N 1.424 124.286 122.820 0.071 0.000 1.902 230 A HA -0.135 4.186 4.320 0.002 0.000 0.217 230 A C 2.066 179.691 177.584 0.069 0.000 1.181 230 A CA 1.439 53.517 52.037 0.067 0.000 0.623 230 A CB -0.543 18.493 19.000 0.060 0.000 0.818 230 A HN 0.335 nan 8.150 nan 0.000 0.443 231 I N -0.262 120.350 120.570 0.070 0.000 2.226 231 I HA -0.280 3.891 4.170 0.002 0.000 0.245 231 I C 2.983 179.123 176.117 0.040 0.000 1.100 231 I CA 1.035 62.377 61.300 0.070 0.000 1.374 231 I CB -0.403 37.626 38.000 0.048 0.000 1.057 231 I HN 0.362 nan 8.210 nan 0.000 0.413 232 A N 0.247 123.090 122.820 0.038 0.000 1.883 232 A HA -0.304 4.017 4.320 0.002 0.000 0.217 232 A C 2.255 179.858 177.584 0.032 0.000 1.186 232 A CA 2.073 54.125 52.037 0.025 0.000 0.624 232 A CB -0.685 18.337 19.000 0.036 0.000 0.822 232 A HN 0.413 nan 8.150 nan 0.000 0.444 233 Q N -0.231 119.597 119.800 0.046 0.000 2.084 233 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 233 Q C 2.043 178.075 176.000 0.053 0.000 0.978 233 Q CA 2.093 57.928 55.803 0.052 0.000 0.844 233 Q CB -0.612 28.162 28.738 0.060 0.000 0.898 233 Q HN 0.572 nan 8.270 nan 0.000 0.426 234 A N 0.567 123.421 122.820 0.056 0.000 1.940 234 A HA -0.233 4.088 4.320 0.002 0.000 0.219 234 A C 1.905 179.523 177.584 0.056 0.000 1.176 234 A CA 1.808 53.882 52.037 0.063 0.000 0.631 234 A CB -0.480 18.570 19.000 0.084 0.000 0.814 234 A HN 0.410 nan 8.150 nan 0.000 0.446 235 K N -0.394 120.022 120.400 0.027 0.000 2.283 235 K HA 0.054 4.375 4.320 0.002 0.000 0.202 235 K C 1.584 178.248 176.600 0.108 0.000 1.048 235 K CA 0.886 57.210 56.287 0.062 0.000 0.948 235 K CB -0.265 32.204 32.500 -0.051 0.000 0.742 235 K HN 0.498 nan 8.250 nan 0.000 0.458 236 L N 0.984 122.250 121.223 0.070 0.000 2.240 236 L HA -0.049 4.292 4.340 0.002 0.000 0.211 236 L C 0.954 177.856 176.870 0.054 0.000 1.106 236 L CA 0.456 55.333 54.840 0.063 0.000 0.793 236 L CB -0.237 41.852 42.059 0.051 0.000 0.927 236 L HN 0.052 nan 8.230 nan 0.000 0.446 237 S N -0.065 115.665 115.700 0.051 0.000 3.869 237 S HA 0.163 4.634 4.470 0.002 0.000 0.241 237 S C 0.733 175.346 174.600 0.021 0.000 1.363 237 S CA -0.615 57.605 58.200 0.034 0.000 0.894 237 S CB 0.201 63.422 63.200 0.034 0.000 1.519 237 S HN 0.238 nan 8.310 nan 0.000 0.470 238 K N 1.493 121.905 120.400 0.020 0.000 2.439 238 K HA -0.063 4.258 4.320 0.002 0.000 0.197 238 K C 0.971 177.557 176.600 -0.023 0.000 1.041 238 K CA 1.039 57.328 56.287 0.003 0.000 0.970 238 K CB -0.061 32.444 32.500 0.008 0.000 0.773 238 K HN 0.702 nan 8.250 nan 0.000 0.479 239 D N 0.552 120.938 120.400 -0.023 0.000 2.369 239 D HA 0.023 4.664 4.640 0.002 0.000 0.211 239 D C -0.143 176.118 176.300 -0.066 0.000 1.077 239 D CA 0.053 54.030 54.000 -0.038 0.000 0.842 239 D CB 0.344 41.127 40.800 -0.029 0.000 0.947 239 D HN -0.051 nan 8.370 nan 0.000 0.509 240 K N 1.132 121.483 120.400 -0.081 0.000 2.525 240 K HA 0.348 4.669 4.320 0.002 0.000 0.254 240 K C -2.921 173.545 176.600 -0.223 0.000 0.934 240 K CA -1.734 54.474 56.287 -0.131 0.000 0.802 240 K CB 3.218 35.692 32.500 -0.043 0.000 1.295 240 K HN -0.132 nan 8.250 nan 0.000 0.433 241 P HA 0.063 nan 4.420 nan 0.000 0.272 241 P C -0.755 176.313 177.300 -0.387 0.000 1.223 241 P CA -0.155 62.520 63.100 -0.709 0.000 0.784 241 P CB 0.798 31.541 31.700 -1.595 0.000 0.923 242 T N 2.148 116.649 114.554 -0.088 0.000 2.841 242 T HA 0.478 4.828 4.350 0.002 0.000 0.283 242 T C -0.514 174.461 174.700 0.458 0.000 1.000 242 T CA -0.365 61.874 62.100 0.232 0.000 0.977 242 T CB 0.966 69.913 68.868 0.131 0.000 0.979 242 T HN 0.253 nan 8.240 nan 0.000 0.446 243 L N 3.882 125.361 121.223 0.427 0.000 2.333 243 L HA 0.675 5.016 4.340 0.002 0.000 0.280 243 L C -1.300 175.588 176.870 0.030 0.000 1.004 243 L CA -0.554 54.398 54.840 0.187 0.000 0.820 243 L CB 0.883 42.860 42.059 -0.137 0.000 1.247 243 L HN 0.647 nan 8.230 nan 0.000 0.416 244 I N 5.161 125.750 120.570 0.032 0.000 2.330 244 I HA 0.309 4.480 4.170 0.002 0.000 0.286 244 I C -0.049 176.043 176.117 -0.042 0.000 1.025 244 I CA -0.579 60.706 61.300 -0.025 0.000 1.197 244 I CB 1.138 39.159 38.000 0.034 0.000 1.358 244 I HN 0.577 nan 8.210 nan 0.000 0.467 245 K N 8.334 128.658 120.400 -0.127 0.000 2.220 245 K HA 0.287 4.608 4.320 0.002 0.000 0.283 245 K C -0.434 176.106 176.600 -0.099 0.000 1.098 245 K CA -0.262 55.981 56.287 -0.075 0.000 0.928 245 K CB 0.428 32.902 32.500 -0.043 0.000 1.214 245 K HN 0.602 nan 8.250 nan 0.000 0.442 246 M N 4.585 124.082 119.600 -0.173 0.000 2.061 246 M HA 0.161 4.642 4.480 0.002 0.000 0.346 246 M C -0.938 175.232 176.300 -0.216 0.000 1.112 246 M CA -0.225 54.982 55.300 -0.155 0.000 1.021 246 M CB 1.120 33.628 32.600 -0.153 0.000 1.530 246 M HN 0.373 nan 8.290 nan 0.000 0.437 247 T N 3.897 118.361 114.554 -0.149 0.000 2.814 247 T HA 0.409 4.760 4.350 0.002 0.000 0.297 247 T C 0.212 174.834 174.700 -0.131 0.000 0.956 247 T CA -0.198 61.815 62.100 -0.145 0.000 1.123 247 T CB 0.516 69.334 68.868 -0.083 0.000 0.902 247 T HN 0.801 nan 8.240 nan 0.000 0.528 248 T N -0.335 114.145 114.554 -0.123 0.000 2.838 248 T HA 0.597 4.948 4.350 0.002 0.000 0.292 248 T C -0.641 174.039 174.700 -0.033 0.000 1.113 248 T CA -0.901 61.138 62.100 -0.103 0.000 1.008 248 T CB 1.715 70.510 68.868 -0.122 0.000 1.259 248 T HN 0.295 nan 8.240 nan 0.000 0.520 249 T N 2.071 116.636 114.554 0.018 0.000 2.756 249 T HA 0.447 4.798 4.350 0.002 0.000 0.290 249 T C 0.290 175.063 174.700 0.122 0.000 0.985 249 T CA -0.533 61.627 62.100 0.101 0.000 0.955 249 T CB 0.244 69.237 68.868 0.207 0.000 0.930 249 T HN 0.717 nan 8.240 nan 0.000 0.451 250 I N 2.876 123.508 120.570 0.103 0.000 2.752 250 I HA 0.270 4.441 4.170 0.002 0.000 0.289 250 I C 1.208 177.401 176.117 0.126 0.000 1.197 250 I CA 1.234 62.603 61.300 0.115 0.000 1.432 250 I CB 0.125 38.203 38.000 0.131 0.000 1.359 250 I HN 0.964 nan 8.210 nan 0.000 0.571 251 G N 5.014 113.888 108.800 0.123 0.000 2.198 251 G HA2 -0.357 3.604 3.960 0.002 0.000 0.260 251 G HA3 -0.357 3.604 3.960 0.002 0.000 0.260 251 G C 0.115 175.091 174.900 0.126 0.000 1.025 251 G CA 0.247 45.411 45.100 0.107 0.000 0.769 251 G HN 0.850 nan 8.290 nan 0.000 0.507 252 Y N 0.362 120.687 120.300 0.042 0.000 2.944 252 Y HA 0.243 4.794 4.550 0.001 0.000 0.340 252 Y C 1.677 177.634 175.900 0.094 0.000 1.275 252 Y CA 1.999 60.133 58.100 0.056 0.000 1.590 252 Y CB 0.201 38.691 38.460 0.051 0.000 1.218 252 Y HN 1.316 nan 8.280 nan 0.000 0.576 253 G N 2.773 111.316 108.800 -0.429 0.000 2.313 253 G HA2 -0.280 3.680 3.960 0.002 0.000 0.215 253 G HA3 -0.280 3.680 3.960 0.002 0.000 0.215 253 G C 0.391 175.117 174.900 -0.289 0.000 1.023 253 G CA 0.065 44.939 45.100 -0.376 0.000 0.626 253 G HN 0.966 nan 8.290 nan 0.000 0.503 254 S N 0.301 115.911 115.700 -0.149 0.000 2.585 254 S HA 0.525 4.996 4.470 0.002 0.000 0.273 254 S C 1.931 176.472 174.600 -0.098 0.000 1.339 254 S CA 0.110 58.258 58.200 -0.086 0.000 1.028 254 S CB 0.714 63.917 63.200 0.006 0.000 0.906 254 S HN 0.508 nan 8.310 nan 0.000 0.528 255 L N 2.397 123.572 121.223 -0.080 0.000 2.191 255 L HA -0.045 4.296 4.340 0.002 0.000 0.212 255 L C 0.858 177.525 176.870 -0.338 0.000 1.103 255 L CA 1.145 55.855 54.840 -0.217 0.000 0.769 255 L CB -0.490 41.409 42.059 -0.266 0.000 0.908 255 L HN 0.750 nan 8.230 nan 0.000 0.438 256 H N -0.928 118.104 119.070 -0.063 0.000 2.488 256 H HA 0.408 4.965 4.556 0.001 0.000 0.294 256 H C 0.668 175.979 175.328 -0.027 0.000 1.088 256 H CA -0.338 55.682 56.048 -0.045 0.000 1.086 256 H CB -0.077 29.653 29.762 -0.052 0.000 1.569 256 H HN 0.146 nan 8.280 nan 0.000 0.548 257 A N 0.497 123.340 122.820 0.040 0.000 2.531 257 A HA 0.414 4.734 4.320 0.002 0.000 0.236 257 A C 1.695 179.318 177.584 0.064 0.000 1.062 257 A CA 0.788 52.854 52.037 0.050 0.000 0.760 257 A CB -0.453 18.553 19.000 0.011 0.000 0.995 257 A HN 0.767 nan 8.150 nan 0.000 0.501 258 G N 0.417 109.270 108.800 0.088 0.000 2.199 258 G HA2 -0.163 3.798 3.960 0.002 0.000 0.254 258 G HA3 -0.163 3.798 3.960 0.002 0.000 0.254 258 G C 0.553 175.515 174.900 0.104 0.000 0.982 258 G CA 0.754 45.908 45.100 0.089 0.000 0.632 258 G HN 1.848 nan 8.290 nan 0.000 0.529 259 S N 0.057 115.820 115.700 0.106 0.000 2.608 259 S HA 0.550 5.021 4.470 0.002 0.000 0.291 259 S C 1.688 176.350 174.600 0.103 0.000 1.146 259 S CA 0.397 58.667 58.200 0.116 0.000 1.043 259 S CB 0.624 63.867 63.200 0.072 0.000 1.037 259 S HN 0.647 nan 8.310 nan 0.000 0.520 260 H N 2.506 121.622 119.070 0.078 0.000 2.521 260 H HA 0.007 4.564 4.556 0.002 0.000 0.286 260 H C 1.726 177.113 175.328 0.098 0.000 1.034 260 H CA 1.389 57.487 56.048 0.084 0.000 1.278 260 H CB -0.821 28.967 29.762 0.043 0.000 1.386 260 H HN 0.572 nan 8.280 nan 0.000 0.567 261 S N 1.296 116.672 115.700 -0.540 0.000 2.447 261 S HA -0.094 4.377 4.470 0.002 0.000 0.233 261 S C 1.962 176.478 174.600 -0.141 0.000 1.006 261 S CA 0.839 58.812 58.200 -0.379 0.000 0.957 261 S CB -0.904 62.066 63.200 -0.383 0.000 0.773 261 S HN 0.405 nan 8.310 nan 0.000 0.507 262 V N -0.819 119.067 119.914 -0.046 0.000 3.633 262 V HA 0.296 4.417 4.120 0.002 0.000 0.283 262 V C 1.944 178.076 176.094 0.063 0.000 1.305 262 V CA 0.770 63.070 62.300 0.001 0.000 1.153 262 V CB -1.366 30.478 31.823 0.035 0.000 0.950 262 V HN 0.574 nan 8.190 nan 0.000 0.432 263 H N 2.418 121.514 119.070 0.043 0.000 2.299 263 H HA 0.194 4.751 4.556 0.002 0.000 0.302 263 H C 1.600 177.028 175.328 0.166 0.000 1.078 263 H CA 2.188 58.309 56.048 0.121 0.000 1.323 263 H CB -0.119 29.712 29.762 0.114 0.000 1.381 263 H HN 0.520 nan 8.280 nan 0.000 0.498 264 G N -0.901 107.798 108.800 -0.169 0.000 4.917 264 G HA2 0.614 4.575 3.960 0.002 0.000 0.244 264 G HA3 0.614 4.575 3.960 0.002 0.000 0.244 264 G C -1.158 173.555 174.900 -0.312 0.000 1.072 264 G CA 0.191 45.029 45.100 -0.436 0.000 0.850 264 G HN 0.631 nan 8.290 nan 0.000 0.559 265 A N 1.162 123.869 122.820 -0.188 0.000 2.488 265 A HA 0.915 5.236 4.320 0.002 0.000 0.298 265 A C -2.952 174.571 177.584 -0.102 0.000 1.044 265 A CA -1.379 50.577 52.037 -0.135 0.000 0.693 265 A CB 2.302 21.242 19.000 -0.101 0.000 1.272 265 A HN 0.089 nan 8.150 nan 0.000 0.402 266 P HA 0.201 nan 4.420 nan 0.000 0.269 266 P C -0.342 176.922 177.300 -0.060 0.000 1.209 266 P CA 0.171 63.244 63.100 -0.045 0.000 0.776 266 P CB 0.498 32.187 31.700 -0.018 0.000 0.876 267 L N 1.883 123.074 121.223 -0.053 0.000 2.461 267 L HA 0.137 4.478 4.340 0.002 0.000 0.272 267 L C 1.261 178.097 176.870 -0.056 0.000 1.197 267 L CA -0.356 54.447 54.840 -0.061 0.000 0.836 267 L CB -0.176 41.854 42.059 -0.048 0.000 1.105 267 L HN 0.288 nan 8.230 nan 0.000 0.477 268 K N 1.341 121.705 120.400 -0.059 0.000 2.319 268 K HA 0.137 4.458 4.320 0.002 0.000 0.265 268 K C 0.873 177.454 176.600 -0.032 0.000 1.000 268 K CA 0.534 56.795 56.287 -0.043 0.000 0.943 268 K CB 0.701 33.178 32.500 -0.038 0.000 0.950 268 K HN 0.630 nan 8.250 nan 0.000 0.485 269 A N 2.075 124.880 122.820 -0.026 0.000 1.884 269 A HA -0.244 4.077 4.320 0.002 0.000 0.219 269 A C 1.398 178.965 177.584 -0.028 0.000 1.197 269 A CA 2.187 54.210 52.037 -0.025 0.000 0.637 269 A CB -0.546 18.445 19.000 -0.015 0.000 0.827 269 A HN 0.794 nan 8.150 nan 0.000 0.450 270 D N -0.655 119.732 120.400 -0.022 0.000 2.219 270 D HA -0.110 4.531 4.640 0.002 0.000 0.205 270 D C 1.515 177.794 176.300 -0.035 0.000 0.970 270 D CA 1.360 55.344 54.000 -0.025 0.000 0.851 270 D CB -0.331 40.459 40.800 -0.017 0.000 0.943 270 D HN 0.500 nan 8.370 nan 0.000 0.488 271 D N 0.247 120.631 120.400 -0.026 0.000 2.117 271 D HA -0.104 4.537 4.640 0.002 0.000 0.198 271 D C 2.091 178.347 176.300 -0.073 0.000 0.982 271 D CA 0.443 54.425 54.000 -0.031 0.000 0.828 271 D CB 0.082 40.889 40.800 0.012 0.000 0.967 271 D HN -0.036 nan 8.370 nan 0.000 0.464 272 V N 0.810 120.683 119.914 -0.069 0.000 2.343 272 V HA -0.208 3.913 4.120 0.002 0.000 0.247 272 V C 2.497 178.531 176.094 -0.100 0.000 1.051 272 V CA 1.594 63.839 62.300 -0.091 0.000 1.036 272 V CB -0.404 31.372 31.823 -0.079 0.000 0.654 272 V HN 0.204 nan 8.190 nan 0.000 0.451 273 K N 0.573 120.929 120.400 -0.074 0.000 2.002 273 K HA -0.266 4.055 4.320 0.002 0.000 0.209 273 K C 2.279 178.826 176.600 -0.089 0.000 1.048 273 K CA 1.932 58.180 56.287 -0.064 0.000 0.930 273 K CB -0.296 32.178 32.500 -0.043 0.000 0.714 273 K HN 0.667 nan 8.250 nan 0.000 0.438 274 Q N 1.251 120.988 119.800 -0.105 0.000 2.224 274 Q HA -0.152 4.189 4.340 0.002 0.000 0.203 274 Q C 1.906 177.770 176.000 -0.227 0.000 0.970 274 Q CA 1.242 56.963 55.803 -0.136 0.000 0.865 274 Q CB -0.476 28.187 28.738 -0.125 0.000 0.922 274 Q HN 0.212 nan 8.270 nan 0.000 0.445 275 L N 0.342 121.405 121.223 -0.265 0.000 2.027 275 L HA -0.074 4.267 4.340 0.002 0.000 0.206 275 L C 1.864 178.428 176.870 -0.510 0.000 1.074 275 L CA 1.950 56.514 54.840 -0.460 0.000 0.745 275 L CB -0.418 41.435 42.059 -0.344 0.000 0.898 275 L HN 0.136 nan 8.230 nan 0.000 0.433 276 K N -0.838 119.414 120.400 -0.246 0.000 2.026 276 K HA -0.111 4.210 4.320 0.002 0.000 0.208 276 K C 2.080 178.680 176.600 0.000 0.000 1.048 276 K CA 1.675 57.906 56.287 -0.093 0.000 0.929 276 K CB -0.337 32.159 32.500 -0.006 0.000 0.713 276 K HN 0.304 nan 8.250 nan 0.000 0.439 277 S N 1.292 116.966 115.700 -0.043 0.000 2.370 277 S HA -0.200 4.271 4.470 0.002 0.000 0.226 277 S C 1.884 176.468 174.600 -0.026 0.000 1.033 277 S CA 1.407 59.600 58.200 -0.011 0.000 1.011 277 S CB -0.180 62.996 63.200 -0.040 0.000 0.852 277 S HN 0.298 nan 8.310 nan 0.000 0.457 278 K N 0.148 120.454 120.400 -0.155 0.000 2.074 278 K HA -0.114 4.206 4.320 0.002 0.000 0.209 278 K C 0.846 177.452 176.600 0.010 0.000 1.048 278 K CA 1.355 57.530 56.287 -0.187 0.000 0.926 278 K CB -0.184 32.044 32.500 -0.454 0.000 0.713 278 K HN 0.290 nan 8.250 nan 0.000 0.444 279 F N 0.112 120.078 119.950 0.028 0.000 2.732 279 F HA 0.269 4.797 4.527 0.001 0.000 0.303 279 F C 1.369 177.321 175.800 0.253 0.000 1.110 279 F CA 0.265 58.317 58.000 0.087 0.000 1.355 279 F CB 0.133 39.115 39.000 -0.029 0.000 1.081 279 F HN 0.306 nan 8.300 nan 0.000 0.565 280 G N -0.195 108.809 108.800 0.339 0.000 2.137 280 G HA2 -0.298 3.663 3.960 0.002 0.000 0.237 280 G HA3 -0.298 3.663 3.960 0.002 0.000 0.237 280 G C 0.005 175.033 174.900 0.213 0.000 1.002 280 G CA -0.334 44.900 45.100 0.224 0.000 0.702 280 G HN 0.161 nan 8.290 nan 0.000 0.515 281 F N 0.103 120.080 119.950 0.045 0.000 2.497 281 F HA 0.576 5.105 4.527 0.003 0.000 0.331 281 F C 0.640 176.442 175.800 0.002 0.000 1.060 281 F CA -1.869 56.146 58.000 0.025 0.000 0.989 281 F CB 0.993 40.016 39.000 0.038 0.000 1.245 281 F HN -0.009 nan 8.300 nan 0.000 0.486 282 N N 4.002 122.792 118.700 0.150 0.000 2.420 282 N HA 0.097 4.838 4.740 0.002 0.000 0.262 282 N C -1.754 173.808 175.510 0.087 0.000 1.144 282 N CA -1.492 51.606 53.050 0.080 0.000 0.952 282 N CB 1.101 39.614 38.487 0.044 0.000 1.081 282 N HN 0.214 nan 8.380 nan 0.000 0.480 283 P HA -0.044 nan 4.420 nan 0.000 0.228 283 P C -0.248 177.061 177.300 0.016 0.000 1.151 283 P CA 0.973 64.085 63.100 0.021 0.000 0.770 283 P CB 0.507 32.207 31.700 -0.000 0.000 0.786 284 D N -0.423 119.993 120.400 0.026 0.000 2.363 284 D HA 0.130 4.771 4.640 0.002 0.000 0.214 284 D C 0.456 176.779 176.300 0.037 0.000 1.093 284 D CA 0.269 54.283 54.000 0.024 0.000 0.837 284 D CB 0.682 41.494 40.800 0.020 0.000 0.948 284 D HN 0.324 nan 8.370 nan 0.000 0.507 285 K N 0.116 120.546 120.400 0.050 0.000 2.328 285 K HA 0.593 4.914 4.320 0.002 0.000 0.246 285 K C -0.497 176.140 176.600 0.062 0.000 0.955 285 K CA -0.589 55.739 56.287 0.068 0.000 0.817 285 K CB 2.602 35.150 32.500 0.080 0.000 1.208 285 K HN -0.238 nan 8.250 nan 0.000 0.432 286 S N 0.578 116.328 115.700 0.082 0.000 2.599 286 S HA 0.522 4.993 4.470 0.002 0.000 0.287 286 S C -0.856 173.827 174.600 0.139 0.000 1.105 286 S CA -0.777 57.427 58.200 0.007 0.000 0.899 286 S CB 0.559 63.750 63.200 -0.014 0.000 1.100 286 S HN 0.663 nan 8.310 nan 0.000 0.482 287 F N -0.082 119.893 119.950 0.043 0.000 3.027 287 F HA -0.155 4.373 4.527 0.001 0.000 0.276 287 F C -0.084 175.759 175.800 0.071 0.000 0.967 287 F CA -0.124 57.898 58.000 0.035 0.000 0.929 287 F CB -1.842 37.166 39.000 0.013 0.000 0.873 287 F HN 0.213 nan 8.300 nan 0.000 0.787 288 V N 1.096 121.124 119.914 0.190 0.000 2.407 288 V HA 0.551 4.672 4.120 0.002 0.000 0.278 288 V C 0.236 176.444 176.094 0.190 0.000 1.037 288 V CA -0.788 61.633 62.300 0.201 0.000 0.900 288 V CB 1.848 33.807 31.823 0.227 0.000 0.983 288 V HN 0.029 nan 8.190 nan 0.000 0.459 289 V N 7.249 127.238 119.914 0.124 0.000 2.349 289 V HA 0.340 4.461 4.120 0.002 0.000 0.284 289 V C -2.316 173.743 176.094 -0.059 0.000 1.014 289 V CA -1.767 60.517 62.300 -0.028 0.000 0.826 289 V CB 1.541 33.211 31.823 -0.256 0.000 1.009 289 V HN 0.754 nan 8.190 nan 0.000 0.431 290 P HA 0.060 nan 4.420 nan 0.000 0.265 290 P C 0.710 177.996 177.300 -0.023 0.000 1.193 290 P CA 0.064 63.133 63.100 -0.051 0.000 0.765 290 P CB 0.749 32.391 31.700 -0.096 0.000 0.823 291 Q N 2.657 122.494 119.800 0.063 0.000 2.135 291 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 291 Q C 1.262 177.329 176.000 0.112 0.000 0.981 291 Q CA 1.986 57.883 55.803 0.157 0.000 0.856 291 Q CB -0.469 28.343 28.738 0.124 0.000 0.902 291 Q HN 0.438 nan 8.270 nan 0.000 0.425 292 E N -1.071 119.148 120.200 0.033 0.000 2.209 292 E HA -0.134 4.217 4.350 0.002 0.000 0.196 292 E C 1.870 178.471 176.600 0.003 0.000 0.993 292 E CA 1.268 57.675 56.400 0.012 0.000 0.819 292 E CB -0.183 29.493 29.700 -0.040 0.000 0.745 292 E HN 0.201 nan 8.360 nan 0.000 0.477 293 V N 0.045 119.933 119.914 -0.042 0.000 2.323 293 V HA -0.225 3.896 4.120 0.002 0.000 0.244 293 V C 1.637 177.748 176.094 0.029 0.000 1.041 293 V CA 1.483 63.723 62.300 -0.099 0.000 1.025 293 V CB -0.533 31.203 31.823 -0.145 0.000 0.656 293 V HN 0.236 nan 8.190 nan 0.000 0.451 294 Y N 1.051 121.416 120.300 0.109 0.000 2.181 294 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 294 Y C 2.530 178.497 175.900 0.112 0.000 1.146 294 Y CA 1.342 59.524 58.100 0.136 0.000 1.164 294 Y CB -0.741 37.773 38.460 0.091 0.000 0.982 294 Y HN 0.330 nan 8.280 nan 0.000 0.515 295 D N -1.425 119.122 120.400 0.245 0.000 2.123 295 D HA -0.210 4.431 4.640 0.002 0.000 0.196 295 D C 2.018 178.401 176.300 0.139 0.000 0.992 295 D CA 1.819 55.913 54.000 0.157 0.000 0.833 295 D CB -0.636 40.233 40.800 0.115 0.000 0.954 295 D HN 0.411 nan 8.370 nan 0.000 0.455 296 H N -0.310 118.759 119.070 -0.001 0.000 2.319 296 H HA -0.168 4.388 4.556 0.001 0.000 0.299 296 H C 1.688 177.015 175.328 -0.001 0.000 1.092 296 H CA 1.645 57.654 56.048 -0.066 0.000 1.302 296 H CB -0.330 29.302 29.762 -0.217 0.000 1.373 296 H HN 0.119 nan 8.280 nan 0.000 0.497 297 Y N 0.079 120.443 120.300 0.106 0.000 2.293 297 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 297 Y C 2.754 178.670 175.900 0.028 0.000 1.137 297 Y CA 1.254 59.386 58.100 0.053 0.000 1.202 297 Y CB -0.665 37.880 38.460 0.140 0.000 0.990 297 Y HN 0.337 nan 8.280 nan 0.000 0.537 298 Q N 1.095 121.014 119.800 0.198 0.000 2.084 298 Q HA -0.210 4.130 4.340 0.002 0.000 0.202 298 Q C 2.264 178.296 176.000 0.053 0.000 0.978 298 Q CA 2.176 58.044 55.803 0.108 0.000 0.844 298 Q CB -0.198 28.594 28.738 0.090 0.000 0.898 298 Q HN 0.405 nan 8.270 nan 0.000 0.426 299 K N -1.097 119.318 120.400 0.025 0.000 2.116 299 K HA -0.072 4.249 4.320 0.002 0.000 0.203 299 K C 1.762 178.338 176.600 -0.039 0.000 1.052 299 K CA 1.630 57.910 56.287 -0.012 0.000 0.952 299 K CB -0.064 32.426 32.500 -0.017 0.000 0.729 299 K HN 0.458 nan 8.250 nan 0.000 0.446 300 T N -2.171 112.331 114.554 -0.088 0.000 3.051 300 T HA 0.167 4.518 4.350 0.002 0.000 0.255 300 T C 1.754 176.468 174.700 0.024 0.000 1.085 300 T CA 0.220 62.274 62.100 -0.077 0.000 1.109 300 T CB 0.120 68.852 68.868 -0.227 0.000 0.921 300 T HN 0.159 nan 8.240 nan 0.000 0.488 301 I N -0.986 119.631 120.570 0.078 0.000 3.650 301 I HA 0.276 4.446 4.170 0.002 0.000 0.261 301 I C 1.898 178.045 176.117 0.050 0.000 1.154 301 I CA -0.119 61.236 61.300 0.091 0.000 1.418 301 I CB -0.067 38.023 38.000 0.150 0.000 1.539 301 I HN 0.075 nan 8.210 nan 0.000 0.449 302 L N 1.783 123.034 121.223 0.047 0.000 1.961 302 L HA -0.141 4.200 4.340 0.002 0.000 0.210 302 L C 2.395 179.251 176.870 -0.023 0.000 1.072 302 L CA 2.111 56.948 54.840 -0.005 0.000 0.749 302 L CB -0.678 41.381 42.059 0.001 0.000 0.889 302 L HN 0.049 nan 8.230 nan 0.000 0.432 303 K N -0.673 119.722 120.400 -0.009 0.000 2.063 303 K HA -0.139 4.182 4.320 0.002 0.000 0.208 303 K C -0.138 176.448 176.600 -0.023 0.000 1.048 303 K CA 1.878 58.153 56.287 -0.020 0.000 0.928 303 K CB -1.244 31.251 32.500 -0.009 0.000 0.713 303 K HN 0.371 nan 8.250 nan 0.000 0.442 304 P HA -0.109 nan 4.420 nan 0.000 0.218 304 P C 1.223 178.519 177.300 -0.007 0.000 1.149 304 P CA 1.413 64.514 63.100 0.001 0.000 0.817 304 P CB -0.099 31.612 31.700 0.019 0.000 0.785 305 G N -0.338 108.455 108.800 -0.012 0.000 2.402 305 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 305 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 305 G C 1.612 176.423 174.900 -0.147 0.000 1.162 305 G CA 0.512 45.595 45.100 -0.028 0.000 0.777 305 G HN 0.124 nan 8.290 nan 0.000 0.539 306 V N 0.925 120.760 119.914 -0.132 0.000 2.343 306 V HA -0.156 3.965 4.120 0.002 0.000 0.247 306 V C 2.689 178.677 176.094 -0.177 0.000 1.051 306 V CA 2.301 64.500 62.300 -0.168 0.000 1.036 306 V CB -0.228 31.527 31.823 -0.112 0.000 0.654 306 V HN 0.465 nan 8.190 nan 0.000 0.451 307 E N 0.730 120.862 120.200 -0.114 0.000 2.106 307 E HA -0.114 4.237 4.350 0.002 0.000 0.192 307 E C 2.089 178.631 176.600 -0.097 0.000 0.984 307 E CA 1.494 57.845 56.400 -0.083 0.000 0.806 307 E CB -0.427 29.251 29.700 -0.037 0.000 0.750 307 E HN 0.501 nan 8.360 nan 0.000 0.458 308 A N 0.825 123.574 122.820 -0.117 0.000 1.898 308 A HA -0.186 4.135 4.320 0.002 0.000 0.216 308 A C 2.213 179.597 177.584 -0.334 0.000 1.181 308 A CA 1.669 53.656 52.037 -0.083 0.000 0.620 308 A CB -0.823 18.210 19.000 0.055 0.000 0.819 308 A HN 0.328 nan 8.150 nan 0.000 0.442 309 N N 0.520 118.748 118.700 -0.786 0.000 2.188 309 N HA -0.174 4.567 4.740 0.002 0.000 0.184 309 N C 1.625 176.889 175.510 -0.410 0.000 1.018 309 N CA 1.580 53.913 53.050 -1.195 0.000 0.858 309 N CB -0.494 37.310 38.487 -1.138 0.000 0.989 309 N HN 0.495 nan 8.380 nan 0.000 0.426 310 N N 1.081 119.639 118.700 -0.236 0.000 2.084 310 N HA -0.096 4.645 4.740 0.002 0.000 0.190 310 N C 1.364 176.877 175.510 0.005 0.000 1.030 310 N CA 1.421 54.421 53.050 -0.084 0.000 0.849 310 N CB -0.106 38.338 38.487 -0.071 0.000 1.012 310 N HN 0.255 nan 8.380 nan 0.000 0.423 311 K N -1.183 119.229 120.400 0.020 0.000 2.097 311 K HA -0.166 4.155 4.320 0.002 0.000 0.206 311 K C 1.971 178.659 176.600 0.147 0.000 1.049 311 K CA 1.296 57.629 56.287 0.076 0.000 0.933 311 K CB -0.342 32.209 32.500 0.086 0.000 0.717 311 K HN 0.312 nan 8.250 nan 0.000 0.442 312 W N 2.642 123.964 121.300 0.037 0.000 2.358 312 W HA -0.141 4.520 4.660 0.001 0.000 0.303 312 W C 1.613 178.232 176.519 0.168 0.000 1.208 312 W CA 1.281 58.722 57.345 0.160 0.000 1.274 312 W CB -0.101 29.552 29.460 0.320 0.000 1.138 312 W HN 0.044 nan 8.180 nan 0.000 0.515 313 N N 0.670 119.593 118.700 0.373 0.000 2.166 313 N HA -0.221 4.520 4.740 0.002 0.000 0.186 313 N C 1.663 177.230 175.510 0.095 0.000 1.019 313 N CA 1.777 54.995 53.050 0.280 0.000 0.856 313 N CB -0.707 37.913 38.487 0.223 0.000 0.993 313 N HN 0.336 nan 8.380 nan 0.000 0.426 314 K N 0.775 121.214 120.400 0.064 0.000 2.057 314 K HA -0.090 4.231 4.320 0.002 0.000 0.206 314 K C 2.045 178.664 176.600 0.033 0.000 1.050 314 K CA 0.684 56.994 56.287 0.039 0.000 0.935 314 K CB -0.162 32.362 32.500 0.039 0.000 0.715 314 K HN -0.012 nan 8.250 nan 0.000 0.439 315 L N 0.748 121.974 121.223 0.006 0.000 2.046 315 L HA -0.123 4.218 4.340 0.002 0.000 0.208 315 L C 2.072 178.981 176.870 0.065 0.000 1.077 315 L CA 1.553 56.423 54.840 0.051 0.000 0.747 315 L CB -0.642 41.402 42.059 -0.025 0.000 0.896 315 L HN 0.219 nan 8.230 nan 0.000 0.432 316 F N -0.720 118.982 119.950 -0.415 0.000 2.186 316 F HA -0.130 4.397 4.527 0.001 0.000 0.299 316 F C 2.775 178.510 175.800 -0.108 0.000 1.090 316 F CA 1.354 59.096 58.000 -0.431 0.000 1.307 316 F CB -0.820 37.673 39.000 -0.845 0.000 1.019 316 F HN 0.237 nan 8.300 nan 0.000 0.489 317 S N -0.188 115.422 115.700 -0.149 0.000 2.359 317 S HA -0.260 4.211 4.470 0.002 0.000 0.224 317 S C 2.129 176.648 174.600 -0.135 0.000 1.035 317 S CA 1.701 59.789 58.200 -0.187 0.000 1.018 317 S CB -0.536 62.626 63.200 -0.064 0.000 0.876 317 S HN 0.496 nan 8.310 nan 0.000 0.448 318 E N -0.044 120.152 120.200 -0.007 0.000 2.106 318 E HA -0.124 4.227 4.350 0.002 0.000 0.192 318 E C 1.739 178.313 176.600 -0.042 0.000 0.984 318 E CA 1.353 57.786 56.400 0.056 0.000 0.806 318 E CB -0.722 29.123 29.700 0.241 0.000 0.750 318 E HN 0.770 nan 8.360 nan 0.000 0.458 319 Y N 1.017 121.178 120.300 -0.231 0.000 2.181 319 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 319 Y C 2.030 177.757 175.900 -0.288 0.000 1.146 319 Y CA 2.195 60.016 58.100 -0.465 0.000 1.164 319 Y CB -0.103 38.208 38.460 -0.248 0.000 0.982 319 Y HN 0.109 nan 8.280 nan 0.000 0.515 320 Q N -0.080 119.608 119.800 -0.186 0.000 2.224 320 Q HA -0.161 4.180 4.340 0.002 0.000 0.203 320 Q C 1.977 177.846 176.000 -0.218 0.000 0.970 320 Q CA 1.541 57.208 55.803 -0.228 0.000 0.865 320 Q CB -0.008 28.513 28.738 -0.362 0.000 0.922 320 Q HN 0.500 nan 8.270 nan 0.000 0.445 321 K N -0.012 120.254 120.400 -0.223 0.000 2.137 321 K HA -0.007 4.314 4.320 0.002 0.000 0.202 321 K C 1.936 178.366 176.600 -0.284 0.000 1.052 321 K CA 0.482 56.651 56.287 -0.197 0.000 0.961 321 K CB 0.181 32.596 32.500 -0.141 0.000 0.741 321 K HN -0.055 nan 8.250 nan 0.000 0.452 322 K N 0.274 120.419 120.400 -0.426 0.000 2.062 322 K HA 0.001 4.322 4.320 0.002 0.000 0.205 322 K C 0.211 176.195 176.600 -1.026 0.000 1.051 322 K CA 1.012 56.858 56.287 -0.735 0.000 0.941 322 K CB 0.189 32.113 32.500 -0.960 0.000 0.719 322 K HN 0.042 nan 8.250 nan 0.000 0.440 323 F N 0.610 120.241 119.950 -0.532 0.000 2.564 323 F HA 0.274 4.802 4.527 0.001 0.000 0.361 323 F C -1.873 173.745 175.800 -0.302 0.000 1.161 323 F CA -2.370 55.354 58.000 -0.460 0.000 1.198 323 F CB 1.490 40.040 39.000 -0.749 0.000 1.424 323 F HN -0.097 nan 8.300 nan 0.000 0.517 324 P HA -0.205 nan 4.420 nan 0.000 0.216 324 P C 1.258 178.563 177.300 0.008 0.000 1.157 324 P CA 1.882 64.948 63.100 -0.056 0.000 0.880 324 P CB 0.366 32.028 31.700 -0.064 0.000 0.791 325 E N -0.648 119.573 120.200 0.035 0.000 2.015 325 E HA -0.123 4.228 4.350 0.002 0.000 0.191 325 E C 2.132 178.806 176.600 0.123 0.000 0.991 325 E CA 0.952 57.391 56.400 0.065 0.000 0.802 325 E CB -0.800 28.934 29.700 0.057 0.000 0.759 325 E HN 0.171 nan 8.360 nan 0.000 0.447 326 L N 0.643 121.964 121.223 0.163 0.000 2.083 326 L HA -0.123 4.218 4.340 0.002 0.000 0.209 326 L C 2.527 179.639 176.870 0.403 0.000 1.083 326 L CA 1.121 56.141 54.840 0.301 0.000 0.752 326 L CB -0.610 41.615 42.059 0.276 0.000 0.899 326 L HN 0.278 nan 8.230 nan 0.000 0.433 327 G N -0.619 108.364 108.800 0.306 0.000 2.402 327 G HA2 -0.231 3.729 3.960 0.002 0.000 0.216 327 G HA3 -0.231 3.729 3.960 0.002 0.000 0.216 327 G C 1.751 176.766 174.900 0.192 0.000 1.162 327 G CA 0.738 46.031 45.100 0.320 0.000 0.777 327 G HN 0.465 nan 8.290 nan 0.000 0.539 328 A N 0.592 123.481 122.820 0.114 0.000 1.930 328 A HA 0.011 4.332 4.320 0.002 0.000 0.217 328 A C 2.121 179.773 177.584 0.113 0.000 1.175 328 A CA 1.979 54.067 52.037 0.085 0.000 0.627 328 A CB -0.426 18.605 19.000 0.051 0.000 0.815 328 A HN 0.493 nan 8.150 nan 0.000 0.443 329 E N -0.556 119.730 120.200 0.143 0.000 2.038 329 E HA -0.221 4.130 4.350 0.002 0.000 0.195 329 E C 1.905 178.556 176.600 0.084 0.000 1.000 329 E CA 1.511 57.995 56.400 0.140 0.000 0.803 329 E CB -0.226 29.611 29.700 0.229 0.000 0.750 329 E HN 0.414 nan 8.360 nan 0.000 0.448 330 L N 0.836 122.082 121.223 0.039 0.000 2.083 330 L HA -0.058 4.283 4.340 0.002 0.000 0.209 330 L C 2.251 179.147 176.870 0.044 0.000 1.083 330 L CA 2.124 56.854 54.840 -0.184 0.000 0.752 330 L CB -0.804 41.011 42.059 -0.407 0.000 0.899 330 L HN 0.216 nan 8.230 nan 0.000 0.433 331 A N -0.291 122.690 122.820 0.270 0.000 1.908 331 A HA -0.274 4.047 4.320 0.002 0.000 0.218 331 A C 2.547 180.208 177.584 0.129 0.000 1.181 331 A CA 1.912 54.125 52.037 0.292 0.000 0.627 331 A CB -0.681 18.461 19.000 0.238 0.000 0.818 331 A HN 0.524 nan 8.150 nan 0.000 0.445 332 R N -0.415 120.135 120.500 0.084 0.000 2.083 332 R HA -0.153 4.188 4.340 0.002 0.000 0.237 332 R C 2.401 178.710 176.300 0.014 0.000 1.137 332 R CA 1.711 57.839 56.100 0.046 0.000 0.951 332 R CB -0.304 30.019 30.300 0.039 0.000 0.851 332 R HN 0.532 nan 8.270 nan 0.000 0.434 333 R N 0.287 120.777 120.500 -0.017 0.000 2.091 333 R HA -0.117 4.224 4.340 0.002 0.000 0.238 333 R C 2.407 178.674 176.300 -0.056 0.000 1.136 333 R CA 1.671 57.733 56.100 -0.064 0.000 0.959 333 R CB -0.427 29.797 30.300 -0.126 0.000 0.856 333 R HN 0.303 nan 8.270 nan 0.000 0.437 334 L N 0.811 122.008 121.223 -0.044 0.000 2.275 334 L HA -0.115 4.226 4.340 0.002 0.000 0.215 334 L C 2.349 179.224 176.870 0.008 0.000 1.119 334 L CA 1.189 56.010 54.840 -0.032 0.000 0.790 334 L CB -0.410 41.637 42.059 -0.019 0.000 0.919 334 L HN 0.293 nan 8.230 nan 0.000 0.443 335 S N -0.656 115.061 115.700 0.027 0.000 2.562 335 S HA 0.073 4.544 4.470 0.002 0.000 0.221 335 S C 1.531 176.146 174.600 0.024 0.000 0.975 335 S CA 0.374 58.595 58.200 0.036 0.000 0.918 335 S CB 0.091 63.319 63.200 0.047 0.000 0.772 335 S HN 0.521 nan 8.310 nan 0.000 0.531 336 G N 0.639 109.444 108.800 0.007 0.000 2.176 336 G HA2 -0.227 3.734 3.960 0.002 0.000 0.252 336 G HA3 -0.227 3.734 3.960 0.002 0.000 0.252 336 G C -0.339 174.559 174.900 -0.004 0.000 1.024 336 G CA 0.195 45.297 45.100 0.003 0.000 0.755 336 G HN 0.645 nan 8.290 nan 0.000 0.507 337 Q N -0.915 118.881 119.800 -0.007 0.000 2.365 337 Q HA 0.715 5.056 4.340 0.002 0.000 0.269 337 Q C 0.533 176.511 176.000 -0.037 0.000 1.061 337 Q CA -0.925 54.874 55.803 -0.006 0.000 0.816 337 Q CB 2.071 30.822 28.738 0.022 0.000 1.325 337 Q HN 0.316 nan 8.270 nan 0.000 0.446 338 L N 2.047 123.228 121.223 -0.071 0.000 2.475 338 L HA 0.384 4.725 4.340 0.002 0.000 0.253 338 L C -2.028 174.831 176.870 -0.019 0.000 1.198 338 L CA -1.947 52.798 54.840 -0.158 0.000 0.814 338 L CB 0.100 41.889 42.059 -0.452 0.000 1.134 338 L HN 0.325 nan 8.230 nan 0.000 0.478 339 P HA 0.039 nan 4.420 nan 0.000 0.268 339 P C -0.932 176.487 177.300 0.199 0.000 1.205 339 P CA -0.234 62.928 63.100 0.103 0.000 0.771 339 P CB 0.561 32.327 31.700 0.109 0.000 0.858 340 A N 3.318 126.217 122.820 0.133 0.000 2.548 340 A HA 0.039 4.360 4.320 0.002 0.000 0.247 340 A C 1.096 178.750 177.584 0.115 0.000 1.067 340 A CA 0.394 52.504 52.037 0.122 0.000 0.757 340 A CB -1.249 17.792 19.000 0.069 0.000 0.996 340 A HN 0.892 nan 8.150 nan 0.000 0.504 341 N N 1.291 120.046 118.700 0.091 0.000 2.741 341 N HA -0.187 4.554 4.740 0.002 0.000 0.250 341 N C 0.903 176.379 175.510 -0.057 0.000 1.115 341 N CA 0.873 53.911 53.050 -0.020 0.000 0.724 341 N CB -0.693 37.778 38.487 -0.026 0.000 1.090 341 N HN 0.983 nan 8.380 nan 0.000 0.558 342 W N 1.516 122.803 121.300 -0.022 0.000 2.350 342 W HA -0.159 4.502 4.660 0.002 0.000 0.289 342 W C 1.527 178.025 176.519 -0.036 0.000 1.215 342 W CA 1.548 58.873 57.345 -0.032 0.000 1.236 342 W CB -0.865 28.579 29.460 -0.027 0.000 1.130 342 W HN 0.342 nan 8.180 nan 0.000 0.541 343 E N 2.187 121.510 120.200 -1.462 0.000 2.333 343 E HA -0.221 4.129 4.350 0.002 0.000 0.198 343 E C 1.907 178.144 176.600 -0.605 0.000 1.007 343 E CA 1.816 57.378 56.400 -1.396 0.000 0.845 343 E CB -1.037 27.993 29.700 -1.117 0.000 0.766 343 E HN 0.375 nan 8.360 nan 0.000 0.507 344 S N 1.057 116.529 115.700 -0.380 0.000 2.469 344 S HA -0.086 4.385 4.470 0.002 0.000 0.238 344 S C 1.655 176.146 174.600 -0.181 0.000 0.998 344 S CA 0.751 58.818 58.200 -0.223 0.000 0.957 344 S CB -0.209 62.904 63.200 -0.145 0.000 0.764 344 S HN 0.271 nan 8.310 nan 0.000 0.514 345 K N 0.476 120.769 120.400 -0.179 0.000 2.404 345 K HA 0.309 4.630 4.320 0.002 0.000 0.194 345 K C -0.078 176.449 176.600 -0.121 0.000 1.023 345 K CA -0.129 56.088 56.287 -0.116 0.000 1.094 345 K CB -0.066 32.399 32.500 -0.058 0.000 0.841 345 K HN 0.400 nan 8.250 nan 0.000 0.523 346 L N 3.062 124.177 121.223 -0.180 0.000 2.410 346 L HA 0.123 4.463 4.340 0.002 0.000 0.273 346 L C -2.181 174.622 176.870 -0.112 0.000 1.152 346 L CA -2.000 52.758 54.840 -0.138 0.000 0.855 346 L CB 0.023 41.967 42.059 -0.193 0.000 1.129 346 L HN -0.185 nan 8.230 nan 0.000 0.463 347 P HA 0.083 nan 4.420 nan 0.000 0.268 347 P C -0.689 176.526 177.300 -0.142 0.000 1.205 347 P CA -0.156 62.863 63.100 -0.134 0.000 0.771 347 P CB 0.706 32.386 31.700 -0.034 0.000 0.858 348 T N -0.191 114.163 114.554 -0.332 0.000 2.907 348 T HA 0.728 5.079 4.350 0.002 0.000 0.292 348 T C -1.085 173.351 174.700 -0.441 0.000 1.043 348 T CA -0.619 61.361 62.100 -0.200 0.000 1.003 348 T CB 0.937 69.729 68.868 -0.126 0.000 1.084 348 T HN 0.184 nan 8.240 nan 0.000 0.483 349 Y N -0.153 120.143 120.300 -0.006 0.000 2.638 349 Y HA 0.775 5.326 4.550 0.002 0.000 0.339 349 Y C 0.623 176.527 175.900 0.007 0.000 1.084 349 Y CA -0.890 57.212 58.100 0.003 0.000 1.068 349 Y CB 2.252 40.720 38.460 0.013 0.000 1.294 349 Y HN 1.095 nan 8.280 nan 0.000 0.480 350 T N -2.794 111.873 114.554 0.189 0.000 2.865 350 T HA 0.644 4.995 4.350 0.002 0.000 0.294 350 T C 0.581 175.343 174.700 0.104 0.000 1.119 350 T CA -0.359 61.807 62.100 0.110 0.000 1.007 350 T CB 1.542 70.447 68.868 0.063 0.000 1.225 350 T HN 0.806 nan 8.240 nan 0.000 0.515 351 A N 0.331 123.195 122.820 0.073 0.000 2.186 351 A HA -0.000 4.321 4.320 0.002 0.000 0.219 351 A C 2.013 179.628 177.584 0.052 0.000 1.159 351 A CA 1.227 53.298 52.037 0.057 0.000 0.680 351 A CB -0.828 18.199 19.000 0.046 0.000 0.787 351 A HN 0.842 nan 8.150 nan 0.000 0.467 352 K N 0.157 120.590 120.400 0.055 0.000 2.305 352 K HA 0.003 4.324 4.320 0.002 0.000 0.199 352 K C -0.333 176.301 176.600 0.058 0.000 1.047 352 K CA 0.297 56.612 56.287 0.047 0.000 0.976 352 K CB 0.016 32.539 32.500 0.038 0.000 0.765 352 K HN 0.481 nan 8.250 nan 0.000 0.474 353 D N 1.327 121.780 120.400 0.089 0.000 2.368 353 D HA 0.043 4.683 4.640 0.002 0.000 0.240 353 D C 0.138 176.487 176.300 0.081 0.000 1.169 353 D CA 0.281 54.351 54.000 0.117 0.000 0.906 353 D CB 1.081 42.027 40.800 0.243 0.000 1.187 353 D HN -0.094 nan 8.370 nan 0.000 0.435 354 S N -0.055 115.690 115.700 0.074 0.000 2.596 354 S HA 0.349 4.819 4.470 0.002 0.000 0.260 354 S C 0.229 174.839 174.600 0.016 0.000 1.336 354 S CA -0.768 57.457 58.200 0.042 0.000 0.993 354 S CB 0.879 64.104 63.200 0.042 0.000 0.923 354 S HN 0.554 nan 8.310 nan 0.000 0.567 355 A N 1.123 123.943 122.820 0.001 0.000 2.388 355 A HA 0.592 4.912 4.320 0.002 0.000 0.257 355 A C -0.461 177.107 177.584 -0.027 0.000 1.095 355 A CA -0.397 51.627 52.037 -0.022 0.000 0.791 355 A CB 0.008 18.998 19.000 -0.017 0.000 1.029 355 A HN 0.581 nan 8.150 nan 0.000 0.489 356 V N 0.788 120.669 119.914 -0.055 0.000 2.971 356 V HA 0.653 4.774 4.120 0.002 0.000 0.309 356 V C 0.428 176.494 176.094 -0.046 0.000 1.130 356 V CA -0.517 61.755 62.300 -0.047 0.000 0.964 356 V CB 1.663 33.443 31.823 -0.073 0.000 1.029 356 V HN 1.328 nan 8.190 nan 0.000 0.427 357 A N 1.265 124.072 122.820 -0.022 0.000 2.388 357 A HA 0.494 4.815 4.320 0.002 0.000 0.257 357 A C 1.401 178.981 177.584 -0.007 0.000 1.095 357 A CA 0.478 52.505 52.037 -0.015 0.000 0.791 357 A CB 0.441 19.437 19.000 -0.007 0.000 1.029 357 A HN 1.313 nan 8.150 nan 0.000 0.489 358 T N -0.067 114.487 114.554 0.001 0.000 2.977 358 T HA -0.180 4.171 4.350 0.002 0.000 0.271 358 T C 1.668 176.406 174.700 0.063 0.000 1.105 358 T CA 1.401 63.516 62.100 0.024 0.000 1.116 358 T CB -0.293 68.599 68.868 0.039 0.000 0.878 358 T HN 0.731 nan 8.240 nan 0.000 0.509 359 R N 1.188 121.724 120.500 0.060 0.000 2.075 359 R HA -0.045 4.296 4.340 0.002 0.000 0.232 359 R C 2.432 178.791 176.300 0.098 0.000 1.126 359 R CA 1.471 57.629 56.100 0.097 0.000 0.963 359 R CB -0.183 30.167 30.300 0.083 0.000 0.858 359 R HN 0.333 nan 8.270 nan 0.000 0.435 360 K N 0.755 121.196 120.400 0.068 0.000 2.103 360 K HA -0.013 4.308 4.320 0.002 0.000 0.204 360 K C 1.976 178.617 176.600 0.068 0.000 1.052 360 K CA 1.207 57.534 56.287 0.066 0.000 0.945 360 K CB -0.269 32.260 32.500 0.047 0.000 0.722 360 K HN 0.230 nan 8.250 nan 0.000 0.443 361 L N 0.439 121.692 121.223 0.050 0.000 2.083 361 L HA -0.160 4.181 4.340 0.002 0.000 0.209 361 L C 2.527 179.453 176.870 0.093 0.000 1.083 361 L CA 1.561 56.433 54.840 0.054 0.000 0.752 361 L CB -0.691 41.358 42.059 -0.016 0.000 0.899 361 L HN 0.300 nan 8.230 nan 0.000 0.433 362 S N -0.228 115.547 115.700 0.125 0.000 2.356 362 S HA -0.279 4.192 4.470 0.002 0.000 0.223 362 S C 1.985 176.610 174.600 0.042 0.000 1.032 362 S CA 1.812 60.117 58.200 0.175 0.000 1.005 362 S CB -0.180 63.180 63.200 0.266 0.000 0.867 362 S HN 0.496 nan 8.310 nan 0.000 0.449 363 E N -0.423 119.824 120.200 0.078 0.000 2.085 363 E HA -0.148 4.203 4.350 0.002 0.000 0.194 363 E C 1.839 178.474 176.600 0.057 0.000 0.994 363 E CA 1.693 58.137 56.400 0.074 0.000 0.801 363 E CB -0.338 29.415 29.700 0.089 0.000 0.743 363 E HN 0.576 nan 8.360 nan 0.000 0.453 364 T N 0.251 114.841 114.554 0.060 0.000 2.821 364 T HA -0.105 4.246 4.350 0.002 0.000 0.267 364 T C 1.884 176.596 174.700 0.021 0.000 1.046 364 T CA 1.126 63.266 62.100 0.066 0.000 1.139 364 T CB -0.097 68.837 68.868 0.111 0.000 0.871 364 T HN 0.030 nan 8.240 nan 0.000 0.454 365 V N 1.593 121.478 119.914 -0.049 0.000 2.295 365 V HA -0.120 4.001 4.120 0.002 0.000 0.246 365 V C 2.478 178.457 176.094 -0.191 0.000 1.049 365 V CA 1.480 63.684 62.300 -0.160 0.000 1.024 365 V CB -0.659 30.936 31.823 -0.380 0.000 0.648 365 V HN 0.447 nan 8.190 nan 0.000 0.447 366 L N -0.551 120.542 121.223 -0.217 0.000 2.042 366 L HA -0.171 4.170 4.340 0.002 0.000 0.210 366 L C 2.706 179.642 176.870 0.110 0.000 1.076 366 L CA 1.500 56.294 54.840 -0.077 0.000 0.749 366 L CB -0.686 41.391 42.059 0.031 0.000 0.893 366 L HN 0.334 nan 8.230 nan 0.000 0.432 367 E N 0.152 120.438 120.200 0.144 0.000 2.110 367 E HA -0.201 4.150 4.350 0.002 0.000 0.193 367 E C 1.493 178.212 176.600 0.197 0.000 0.988 367 E CA 1.204 57.753 56.400 0.248 0.000 0.804 367 E CB -0.088 29.718 29.700 0.175 0.000 0.745 367 E HN 0.501 nan 8.360 nan 0.000 0.458 368 D N -0.544 119.888 120.400 0.055 0.000 2.347 368 D HA -0.077 4.564 4.640 0.002 0.000 0.213 368 D C 1.679 177.934 176.300 -0.074 0.000 0.985 368 D CA 0.458 54.444 54.000 -0.023 0.000 0.879 368 D CB 0.538 41.320 40.800 -0.029 0.000 0.919 368 D HN 0.187 nan 8.370 nan 0.000 0.526 369 V N -1.870 118.005 119.914 -0.065 0.000 3.548 369 V HA 0.113 4.234 4.120 0.002 0.000 0.279 369 V C 1.918 177.907 176.094 -0.176 0.000 1.446 369 V CA -0.313 61.948 62.300 -0.064 0.000 1.023 369 V CB -0.990 30.881 31.823 0.081 0.000 0.820 369 V HN 0.129 nan 8.190 nan 0.000 0.438 370 Y N 1.296 121.390 120.300 -0.344 0.000 2.207 370 Y HA -0.078 4.473 4.550 0.001 0.000 0.287 370 Y C 2.295 177.929 175.900 -0.443 0.000 1.156 370 Y CA 2.101 59.838 58.100 -0.606 0.000 1.182 370 Y CB -1.013 36.556 38.460 -1.485 0.000 0.979 370 Y HN 0.329 nan 8.280 nan 0.000 0.521 371 N N 0.442 118.429 118.700 -1.189 0.000 2.270 371 N HA -0.210 4.531 4.740 0.002 0.000 0.181 371 N C 1.828 177.131 175.510 -0.345 0.000 1.016 371 N CA 1.305 53.889 53.050 -0.777 0.000 0.870 371 N CB -0.090 37.896 38.487 -0.835 0.000 0.979 371 N HN 0.569 nan 8.380 nan 0.000 0.431 372 Q N 0.517 120.153 119.800 -0.272 0.000 2.230 372 Q HA 0.092 4.433 4.340 0.002 0.000 0.202 372 Q C 0.099 176.054 176.000 -0.075 0.000 0.963 372 Q CA 1.002 56.740 55.803 -0.108 0.000 0.866 372 Q CB 0.131 28.860 28.738 -0.015 0.000 0.931 372 Q HN 0.344 nan 8.270 nan 0.000 0.452 373 L N 2.405 123.561 121.223 -0.112 0.000 2.435 373 L HA 0.351 4.691 4.340 0.002 0.000 0.253 373 L C -1.784 175.048 176.870 -0.062 0.000 1.087 373 L CA -1.514 53.265 54.840 -0.101 0.000 0.950 373 L CB 1.253 43.228 42.059 -0.139 0.000 1.304 373 L HN 0.064 nan 8.230 nan 0.000 0.453 374 P HA -0.201 nan 4.420 nan 0.000 0.221 374 P C 0.817 178.141 177.300 0.040 0.000 1.145 374 P CA 1.200 64.310 63.100 0.017 0.000 0.795 374 P CB 0.282 32.007 31.700 0.042 0.000 0.775 375 E N -0.408 119.787 120.200 -0.008 0.000 2.502 375 E HA -0.030 4.320 4.350 0.002 0.000 0.194 375 E C 0.688 177.348 176.600 0.100 0.000 1.062 375 E CA -0.220 56.156 56.400 -0.040 0.000 0.867 375 E CB -0.632 28.986 29.700 -0.137 0.000 0.888 375 E HN 0.227 nan 8.360 nan 0.000 0.510 376 L N 2.455 123.741 121.223 0.105 0.000 2.361 376 L HA 0.150 4.491 4.340 0.002 0.000 0.278 376 L C -0.673 176.355 176.870 0.263 0.000 1.113 376 L CA 0.021 54.975 54.840 0.189 0.000 0.849 376 L CB 0.399 42.561 42.059 0.172 0.000 1.155 376 L HN -0.023 nan 8.230 nan 0.000 0.452 377 I N 5.860 126.538 120.570 0.180 0.000 2.411 377 I HA 0.444 4.615 4.170 0.002 0.000 0.284 377 I C 0.624 176.556 176.117 -0.309 0.000 1.012 377 I CA -0.271 61.047 61.300 0.030 0.000 1.119 377 I CB 0.731 38.681 38.000 -0.083 0.000 1.261 377 I HN 0.666 nan 8.210 nan 0.000 0.448 378 G N 3.359 111.879 108.800 -0.467 0.000 2.613 378 G HA2 0.874 4.835 3.960 0.002 0.000 0.303 378 G HA3 0.874 4.835 3.960 0.002 0.000 0.303 378 G C -0.325 174.034 174.900 -0.902 0.000 1.312 378 G CA -0.555 43.781 45.100 -1.273 0.000 1.036 378 G HN 0.897 nan 8.290 nan 0.000 0.513 379 G N -2.114 106.172 108.800 -0.857 0.000 2.316 379 G HA2 0.551 4.511 3.960 0.002 0.000 0.296 379 G HA3 0.551 4.511 3.960 0.002 0.000 0.296 379 G C -1.352 173.374 174.900 -0.289 0.000 1.399 379 G CA 0.531 45.054 45.100 -0.962 0.000 0.833 379 G HN 1.419 nan 8.290 nan 0.000 0.565 380 S N -1.667 113.955 115.700 -0.131 0.000 2.550 380 S HA 0.708 5.179 4.470 0.002 0.000 0.270 380 S C -0.243 174.376 174.600 0.032 0.000 1.145 380 S CA 0.494 58.705 58.200 0.018 0.000 0.852 380 S CB 1.510 64.774 63.200 0.107 0.000 1.119 380 S HN 2.152 nan 8.310 nan 0.000 0.465 381 A N 2.923 125.719 122.820 -0.039 0.000 3.056 381 A HA 0.494 4.815 4.320 0.002 0.000 0.274 381 A C 0.450 177.982 177.584 -0.087 0.000 1.661 381 A CA 0.399 52.406 52.037 -0.050 0.000 1.363 381 A CB -1.433 17.513 19.000 -0.090 0.000 1.139 381 A HN 1.192 nan 8.150 nan 0.000 0.598 382 D N -0.297 120.070 120.400 -0.055 0.000 2.837 382 D HA -0.170 4.471 4.640 0.002 0.000 0.230 382 D C -0.054 176.186 176.300 -0.101 0.000 1.152 382 D CA 1.390 55.348 54.000 -0.071 0.000 0.736 382 D CB -1.388 39.360 40.800 -0.087 0.000 1.084 382 D HN 0.505 nan 8.370 nan 0.000 0.429 383 L N -0.479 120.683 121.223 -0.100 0.000 3.347 383 L HA 0.220 4.561 4.340 0.002 0.000 0.306 383 L C 1.773 178.630 176.870 -0.021 0.000 1.301 383 L CA -0.098 54.656 54.840 -0.144 0.000 0.985 383 L CB 0.452 42.280 42.059 -0.386 0.000 1.400 383 L HN -0.032 nan 8.230 nan 0.000 0.601 384 T N 1.277 115.855 114.554 0.040 0.000 2.635 384 T HA -0.101 4.250 4.350 0.002 0.000 0.267 384 T C -0.530 174.203 174.700 0.055 0.000 1.040 384 T CA 1.759 63.913 62.100 0.090 0.000 1.156 384 T CB -0.716 68.206 68.868 0.089 0.000 0.863 384 T HN 0.310 nan 8.240 nan 0.000 0.430 385 P HA 0.126 nan 4.420 nan 0.000 0.230 385 P C 1.092 178.456 177.300 0.106 0.000 1.158 385 P CA 0.889 64.020 63.100 0.051 0.000 0.769 385 P CB 0.089 31.811 31.700 0.036 0.000 0.807 386 S N -0.246 115.530 115.700 0.127 0.000 2.468 386 S HA 0.070 4.541 4.470 0.002 0.000 0.226 386 S C 1.696 176.485 174.600 0.315 0.000 1.051 386 S CA 0.405 58.752 58.200 0.245 0.000 0.943 386 S CB -0.505 62.835 63.200 0.234 0.000 0.810 386 S HN 0.307 nan 8.310 nan 0.000 0.509 387 N N 1.304 120.127 118.700 0.205 0.000 2.416 387 N HA 0.235 4.976 4.740 0.002 0.000 0.177 387 N C -0.316 175.321 175.510 0.212 0.000 1.036 387 N CA 0.207 53.398 53.050 0.235 0.000 0.901 387 N CB -0.043 38.553 38.487 0.182 0.000 0.976 387 N HN 0.116 nan 8.380 nan 0.000 0.444 388 L N 0.819 122.141 121.223 0.165 0.000 3.548 388 L HA -0.199 4.142 4.340 0.002 0.000 0.443 388 L C 0.533 177.494 176.870 0.151 0.000 1.286 388 L CA 0.232 55.148 54.840 0.127 0.000 0.863 388 L CB -2.290 39.844 42.059 0.126 0.000 1.734 388 L HN 0.396 nan 8.230 nan 0.000 0.873 389 T N -4.160 110.512 114.554 0.197 0.000 3.086 389 T HA 0.092 4.443 4.350 0.002 0.000 0.250 389 T C 0.832 175.706 174.700 0.289 0.000 1.074 389 T CA -0.017 62.292 62.100 0.348 0.000 0.988 389 T CB 0.317 69.503 68.868 0.530 0.000 0.988 389 T HN 0.432 nan 8.240 nan 0.000 0.530 390 R N 1.242 121.660 120.500 -0.137 0.000 2.295 390 R HA 0.461 4.802 4.340 0.002 0.000 0.324 390 R C -0.745 175.330 176.300 -0.374 0.000 0.968 390 R CA -1.237 54.443 56.100 -0.701 0.000 0.837 390 R CB 0.734 30.284 30.300 -1.250 0.000 1.133 390 R HN 0.547 nan 8.270 nan 0.000 0.450 391 W N 4.386 125.520 121.300 -0.277 0.000 2.150 391 W HA 0.257 4.918 4.660 0.001 0.000 0.341 391 W C 0.871 177.211 176.519 -0.300 0.000 1.276 391 W CA -0.845 56.322 57.345 -0.297 0.000 1.238 391 W CB 0.455 29.584 29.460 -0.552 0.000 1.128 391 W HN 0.586 nan 8.180 nan 0.000 0.581 392 K N 0.614 121.033 120.400 0.031 0.000 2.032 392 K HA -0.283 4.038 4.320 0.002 0.000 0.218 392 K C 1.022 177.601 176.600 -0.035 0.000 1.054 392 K CA 2.510 58.791 56.287 -0.010 0.000 0.941 392 K CB -0.116 32.418 32.500 0.056 0.000 0.720 392 K HN 0.714 nan 8.250 nan 0.000 0.449 393 E N 0.082 120.326 120.200 0.073 0.000 2.349 393 E HA 0.167 4.518 4.350 0.002 0.000 0.201 393 E C -0.654 175.979 176.600 0.054 0.000 1.087 393 E CA -0.516 55.925 56.400 0.068 0.000 1.128 393 E CB 0.821 30.606 29.700 0.141 0.000 1.188 393 E HN 0.300 nan 8.360 nan 0.000 0.445 394 A N 1.270 123.956 122.820 -0.223 0.000 2.425 394 A HA 0.270 4.591 4.320 0.002 0.000 0.242 394 A C -0.264 177.193 177.584 -0.212 0.000 1.077 394 A CA -0.250 51.522 52.037 -0.441 0.000 0.781 394 A CB 0.315 18.415 19.000 -1.501 0.000 1.020 394 A HN 0.279 nan 8.150 nan 0.000 0.494 395 L N 1.479 122.650 121.223 -0.086 0.000 2.333 395 L HA 0.488 4.829 4.340 0.002 0.000 0.280 395 L C -1.016 175.831 176.870 -0.038 0.000 1.004 395 L CA -0.488 54.325 54.840 -0.044 0.000 0.820 395 L CB 1.517 43.590 42.059 0.024 0.000 1.247 395 L HN 0.636 nan 8.230 nan 0.000 0.416 396 D N 3.487 123.858 120.400 -0.048 0.000 2.382 396 D HA 0.072 4.713 4.640 0.002 0.000 0.245 396 D C -0.623 175.685 176.300 0.013 0.000 1.120 396 D CA 0.377 54.380 54.000 0.004 0.000 0.890 396 D CB 0.618 41.413 40.800 -0.007 0.000 1.201 396 D HN 0.408 nan 8.370 nan 0.000 0.433 397 F N 2.908 122.795 119.950 -0.105 0.000 2.471 397 F HA 0.164 4.692 4.527 0.001 0.000 0.365 397 F C -0.090 175.645 175.800 -0.108 0.000 1.095 397 F CA 0.355 58.295 58.000 -0.100 0.000 1.174 397 F CB 0.126 39.039 39.000 -0.146 0.000 1.105 397 F HN 0.046 nan 8.300 nan 0.000 0.535 398 Q N 6.118 125.514 119.800 -0.673 0.000 2.575 398 Q HA 0.344 4.685 4.340 0.002 0.000 0.290 398 Q C -2.841 172.607 176.000 -0.920 0.000 0.963 398 Q CA -2.037 53.405 55.803 -0.601 0.000 0.783 398 Q CB 1.965 30.515 28.738 -0.314 0.000 1.467 398 Q HN 0.312 nan 8.270 nan 0.000 0.402 399 P HA 0.127 nan 4.420 nan 0.000 0.271 399 P C -1.922 174.942 177.300 -0.726 0.000 1.218 399 P CA -0.971 61.541 63.100 -0.980 0.000 0.780 399 P CB 0.300 31.678 31.700 -0.536 0.000 0.901 400 P HA -0.209 nan 4.420 nan 0.000 0.217 400 P C 1.245 178.382 177.300 -0.271 0.000 1.148 400 P CA 1.767 64.622 63.100 -0.408 0.000 0.828 400 P CB -0.303 31.210 31.700 -0.311 0.000 0.783 401 S N -1.265 114.285 115.700 -0.250 0.000 2.555 401 S HA -0.083 4.388 4.470 0.002 0.000 0.230 401 S C 1.939 176.445 174.600 -0.157 0.000 0.978 401 S CA 0.953 59.051 58.200 -0.170 0.000 0.934 401 S CB -1.349 61.766 63.200 -0.142 0.000 0.766 401 S HN 0.253 nan 8.310 nan 0.000 0.533 402 S N 1.766 117.346 115.700 -0.200 0.000 2.355 402 S HA 0.235 4.706 4.470 0.002 0.000 0.222 402 S C 1.978 176.514 174.600 -0.108 0.000 1.031 402 S CA 1.111 59.221 58.200 -0.149 0.000 0.993 402 S CB -1.376 61.717 63.200 -0.177 0.000 0.859 402 S HN 1.557 nan 8.310 nan 0.000 0.453 403 G N -0.169 108.557 108.800 -0.123 0.000 2.175 403 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 403 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 403 G C 0.754 175.603 174.900 -0.086 0.000 0.982 403 G CA 0.426 45.470 45.100 -0.093 0.000 0.641 403 G HN 0.753 nan 8.290 nan 0.000 0.527 404 S N -0.244 115.397 115.700 -0.098 0.000 2.559 404 S HA 0.597 5.068 4.470 0.002 0.000 0.226 404 S C 1.018 175.557 174.600 -0.103 0.000 1.000 404 S CA 1.003 59.152 58.200 -0.084 0.000 0.948 404 S CB 1.165 64.327 63.200 -0.063 0.000 0.870 404 S HN 2.024 nan 8.310 nan 0.000 0.497 405 G N 1.815 110.532 108.800 -0.139 0.000 2.351 405 G HA2 0.336 4.297 3.960 0.002 0.000 0.279 405 G HA3 0.336 4.297 3.960 0.002 0.000 0.279 405 G C -2.020 172.735 174.900 -0.242 0.000 1.297 405 G CA -0.486 44.521 45.100 -0.155 0.000 0.886 405 G HN 0.394 nan 8.290 nan 0.000 0.493 406 N N -3.170 115.369 118.700 -0.267 0.000 3.039 406 N HA 0.481 5.222 4.740 0.002 0.000 0.257 406 N C 0.036 175.309 175.510 -0.396 0.000 1.497 406 N CA -0.873 51.939 53.050 -0.398 0.000 0.861 406 N CB 0.391 38.729 38.487 -0.248 0.000 1.479 406 N HN 0.343 nan 8.380 nan 0.000 0.547 407 Y N -0.518 119.595 120.300 -0.312 0.000 2.574 407 Y HA -0.008 4.543 4.550 0.002 0.000 0.294 407 Y C 2.170 178.101 175.900 0.053 0.000 1.142 407 Y CA 1.055 58.986 58.100 -0.281 0.000 1.314 407 Y CB -0.577 37.772 38.460 -0.186 0.000 0.991 407 Y HN 0.727 nan 8.280 nan 0.000 0.555 408 S N -1.155 114.626 115.700 0.136 0.000 2.558 408 S HA 0.168 4.638 4.470 0.002 0.000 0.217 408 S C 1.383 176.080 174.600 0.161 0.000 0.975 408 S CA 0.048 58.325 58.200 0.128 0.000 0.912 408 S CB -0.595 62.633 63.200 0.046 0.000 0.776 408 S HN 0.257 nan 8.310 nan 0.000 0.526 409 G N 0.912 109.810 108.800 0.163 0.000 2.554 409 G HA2 0.338 4.299 3.960 0.002 0.000 0.238 409 G HA3 0.338 4.299 3.960 0.002 0.000 0.238 409 G C 0.293 175.344 174.900 0.250 0.000 1.259 409 G CA -0.798 44.402 45.100 0.168 0.000 0.843 409 G HN 0.502 nan 8.290 nan 0.000 0.582 410 R N -0.113 120.512 120.500 0.208 0.000 2.565 410 R HA 0.145 4.486 4.340 0.002 0.000 0.347 410 R C -0.918 175.423 176.300 0.068 0.000 1.010 410 R CA -0.279 55.950 56.100 0.214 0.000 1.126 410 R CB 0.687 31.266 30.300 0.465 0.000 1.331 410 R HN 0.527 nan 8.270 nan 0.000 0.552 411 Y N 0.863 121.056 120.300 -0.180 0.000 2.331 411 Y HA 0.451 5.002 4.550 0.002 0.000 0.334 411 Y C -0.754 175.007 175.900 -0.232 0.000 0.960 411 Y CA -1.283 56.618 58.100 -0.331 0.000 1.130 411 Y CB 0.904 39.060 38.460 -0.507 0.000 1.164 411 Y HN -0.113 nan 8.280 nan 0.000 0.458 412 I N 6.732 126.806 120.570 -0.826 0.000 2.331 412 I HA 0.400 4.571 4.170 0.002 0.000 0.292 412 I C -0.214 175.446 176.117 -0.762 0.000 0.998 412 I CA -0.870 59.984 61.300 -0.743 0.000 1.267 412 I CB 0.809 38.144 38.000 -1.110 0.000 1.386 412 I HN 0.391 nan 8.210 nan 0.000 0.476 413 R N 6.388 126.635 120.500 -0.422 0.000 2.565 413 R HA 0.158 4.499 4.340 0.002 0.000 0.286 413 R C -0.024 176.126 176.300 -0.250 0.000 1.256 413 R CA -0.314 55.640 56.100 -0.244 0.000 1.238 413 R CB -0.130 30.095 30.300 -0.124 0.000 1.153 413 R HN 0.614 nan 8.270 nan 0.000 0.553 414 Y N 0.794 120.978 120.300 -0.194 0.000 2.439 414 Y HA -0.054 4.497 4.550 0.001 0.000 0.292 414 Y C 1.875 177.695 175.900 -0.134 0.000 1.130 414 Y CA 1.291 59.292 58.100 -0.164 0.000 1.254 414 Y CB 0.087 38.432 38.460 -0.192 0.000 1.000 414 Y HN 0.836 nan 8.280 nan 0.000 0.554 415 G N 0.473 109.276 108.800 0.005 0.000 2.741 415 G HA2 -0.276 3.685 3.960 0.002 0.000 0.222 415 G HA3 -0.276 3.685 3.960 0.002 0.000 0.222 415 G C -0.667 174.211 174.900 -0.037 0.000 1.364 415 G CA -0.445 44.630 45.100 -0.041 0.000 0.866 415 G HN 0.069 nan 8.290 nan 0.000 0.555 416 I N 1.534 122.067 120.570 -0.062 0.000 2.270 416 I HA 0.354 4.525 4.170 0.002 0.000 0.294 416 I C 1.192 177.276 176.117 -0.055 0.000 1.164 416 I CA 0.503 61.749 61.300 -0.090 0.000 1.680 416 I CB -0.247 37.684 38.000 -0.115 0.000 1.494 416 I HN 0.383 nan 8.210 nan 0.000 0.767 417 R N 2.847 123.331 120.500 -0.027 0.000 2.687 417 R HA 0.248 4.589 4.340 0.002 0.000 0.264 417 R C 0.503 176.818 176.300 0.026 0.000 1.715 417 R CA -0.287 55.822 56.100 0.017 0.000 1.633 417 R CB 0.589 30.902 30.300 0.021 0.000 1.353 417 R HN 0.199 nan 8.270 nan 0.000 0.653 418 E N 0.320 120.562 120.200 0.069 0.000 2.051 418 E HA -0.213 4.138 4.350 0.002 0.000 0.192 418 E C 1.489 178.256 176.600 0.279 0.000 0.991 418 E CA 1.443 57.940 56.400 0.162 0.000 0.799 418 E CB -0.070 29.768 29.700 0.230 0.000 0.748 418 E HN 0.526 nan 8.360 nan 0.000 0.449 419 H N -0.515 118.654 119.070 0.165 0.000 2.319 419 H HA -0.113 4.444 4.556 0.002 0.000 0.299 419 H C 1.991 177.362 175.328 0.073 0.000 1.092 419 H CA 1.022 57.157 56.048 0.144 0.000 1.302 419 H CB 0.074 29.903 29.762 0.112 0.000 1.373 419 H HN 0.247 nan 8.280 nan 0.000 0.497 420 A N 0.898 123.774 122.820 0.093 0.000 1.933 420 A HA -0.205 4.116 4.320 0.002 0.000 0.218 420 A C 2.474 180.020 177.584 -0.064 0.000 1.175 420 A CA 1.556 53.580 52.037 -0.022 0.000 0.628 420 A CB -0.769 18.221 19.000 -0.017 0.000 0.814 420 A HN 0.615 nan 8.150 nan 0.000 0.444 421 M N -0.141 119.353 119.600 -0.176 0.000 2.108 421 M HA -0.121 4.360 4.480 0.002 0.000 0.261 421 M C 2.032 178.047 176.300 -0.475 0.000 1.066 421 M CA 2.006 56.920 55.300 -0.644 0.000 1.107 421 M CB -0.449 31.530 32.600 -1.034 0.000 1.356 421 M HN 0.387 nan 8.290 nan 0.000 0.406 422 G N -0.511 108.223 108.800 -0.110 0.000 2.421 422 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 422 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 422 G C 1.470 176.397 174.900 0.045 0.000 1.171 422 G CA 0.916 46.102 45.100 0.144 0.000 0.775 422 G HN 0.638 nan 8.290 nan 0.000 0.543 423 A N 0.299 123.141 122.820 0.037 0.000 1.968 423 A HA 0.197 4.518 4.320 0.002 0.000 0.217 423 A C 2.372 179.901 177.584 -0.092 0.000 1.169 423 A CA 0.893 52.916 52.037 -0.023 0.000 0.638 423 A CB -0.243 18.730 19.000 -0.044 0.000 0.812 423 A HN 0.380 nan 8.150 nan 0.000 0.446 424 I N -0.722 119.788 120.570 -0.100 0.000 2.252 424 I HA -0.265 3.906 4.170 0.002 0.000 0.245 424 I C 2.646 178.670 176.117 -0.155 0.000 1.102 424 I CA 1.234 62.475 61.300 -0.097 0.000 1.385 424 I CB -0.260 37.752 38.000 0.020 0.000 1.064 424 I HN 0.339 nan 8.210 nan 0.000 0.414 425 M N 0.131 119.611 119.600 -0.199 0.000 2.159 425 M HA -0.197 4.284 4.480 0.002 0.000 0.263 425 M C 1.928 178.096 176.300 -0.220 0.000 1.063 425 M CA 1.571 56.737 55.300 -0.224 0.000 1.110 425 M CB -0.652 31.762 32.600 -0.310 0.000 1.374 425 M HN 0.270 nan 8.290 nan 0.000 0.411 426 N N 0.636 119.199 118.700 -0.229 0.000 2.120 426 N HA -0.095 4.646 4.740 0.002 0.000 0.188 426 N C 1.788 176.986 175.510 -0.520 0.000 1.024 426 N CA 1.682 54.480 53.050 -0.420 0.000 0.852 426 N CB -0.765 37.522 38.487 -0.334 0.000 1.003 426 N HN 0.434 nan 8.380 nan 0.000 0.424 427 G N 0.957 109.570 108.800 -0.312 0.000 2.408 427 G HA2 -0.126 3.835 3.960 0.002 0.000 0.217 427 G HA3 -0.126 3.835 3.960 0.002 0.000 0.217 427 G C 1.662 176.449 174.900 -0.188 0.000 1.150 427 G CA 0.263 45.223 45.100 -0.233 0.000 0.776 427 G HN 0.258 nan 8.290 nan 0.000 0.542 428 I N 0.697 121.130 120.570 -0.229 0.000 2.252 428 I HA -0.164 4.007 4.170 0.002 0.000 0.245 428 I C 3.005 179.066 176.117 -0.093 0.000 1.102 428 I CA 1.282 62.421 61.300 -0.268 0.000 1.385 428 I CB -0.231 37.551 38.000 -0.364 0.000 1.064 428 I HN 0.273 nan 8.210 nan 0.000 0.414 429 S N 0.715 116.356 115.700 -0.099 0.000 2.368 429 S HA -0.173 4.298 4.470 0.002 0.000 0.225 429 S C 2.202 176.839 174.600 0.062 0.000 1.030 429 S CA 1.454 59.658 58.200 0.006 0.000 0.999 429 S CB -0.210 62.962 63.200 -0.045 0.000 0.844 429 S HN 0.465 nan 8.310 nan 0.000 0.459 430 A N 0.307 123.070 122.820 -0.094 0.000 2.019 430 A HA 0.020 4.341 4.320 0.002 0.000 0.219 430 A C 1.896 179.579 177.584 0.165 0.000 1.164 430 A CA 1.357 53.422 52.037 0.047 0.000 0.644 430 A CB -0.994 17.919 19.000 -0.144 0.000 0.805 430 A HN 0.690 nan 8.150 nan 0.000 0.449 431 F N 0.278 120.224 119.950 -0.008 0.000 2.126 431 F HA 0.179 4.707 4.527 0.002 0.000 0.299 431 F C 1.448 177.281 175.800 0.055 0.000 1.096 431 F CA 1.774 59.773 58.000 -0.002 0.000 1.255 431 F CB -0.226 38.745 39.000 -0.047 0.000 0.997 431 F HN 0.579 nan 8.300 nan 0.000 0.479 432 G N -1.267 107.677 108.800 0.241 0.000 2.378 432 G HA2 0.292 4.253 3.960 0.002 0.000 0.198 432 G HA3 0.292 4.253 3.960 0.002 0.000 0.198 432 G C 0.420 175.439 174.900 0.199 0.000 1.223 432 G CA 0.260 45.423 45.100 0.106 0.000 1.088 432 G HN 1.347 nan 8.290 nan 0.000 0.530 433 A N -1.078 121.750 122.820 0.015 0.000 2.799 433 A HA -0.046 4.275 4.320 0.002 0.000 0.287 433 A C 1.436 178.927 177.584 -0.155 0.000 1.484 433 A CA 2.207 54.195 52.037 -0.082 0.000 0.813 433 A CB -1.910 17.047 19.000 -0.071 0.000 1.009 433 A HN 2.906 nan 8.150 nan 0.000 0.545 434 N N -3.582 115.091 118.700 -0.045 0.000 2.693 434 N HA -0.229 4.512 4.740 0.002 0.000 0.249 434 N C -0.254 175.235 175.510 -0.035 0.000 1.119 434 N CA 1.573 54.600 53.050 -0.040 0.000 0.717 434 N CB -1.788 36.653 38.487 -0.077 0.000 1.071 434 N HN 0.816 nan 8.380 nan 0.000 0.555 435 Y N 0.450 120.781 120.300 0.051 0.000 2.811 435 Y HA 0.045 4.596 4.550 0.001 0.000 0.334 435 Y C 0.985 176.890 175.900 0.009 0.000 1.247 435 Y CA 0.514 58.629 58.100 0.026 0.000 1.526 435 Y CB 0.603 39.072 38.460 0.015 0.000 1.284 435 Y HN -0.080 nan 8.280 nan 0.000 0.586 436 K N 5.942 126.459 120.400 0.196 0.000 2.562 436 K HA 0.285 4.606 4.320 0.002 0.000 0.206 436 K C -2.918 173.767 176.600 0.141 0.000 1.033 436 K CA -1.891 54.473 56.287 0.128 0.000 1.029 436 K CB 0.926 33.472 32.500 0.076 0.000 1.393 436 K HN 0.365 nan 8.250 nan 0.000 0.539 437 P HA 0.194 nan 4.420 nan 0.000 0.284 437 P C -0.967 176.354 177.300 0.034 0.000 1.253 437 P CA -0.336 62.749 63.100 -0.025 0.000 0.800 437 P CB 0.558 32.185 31.700 -0.121 0.000 0.961 438 Y N -0.621 119.653 120.300 -0.044 0.000 2.524 438 Y HA 0.823 5.374 4.550 0.002 0.000 0.347 438 Y C -0.785 175.020 175.900 -0.158 0.000 1.005 438 Y CA -1.391 56.663 58.100 -0.077 0.000 1.025 438 Y CB 1.331 39.838 38.460 0.079 0.000 1.275 438 Y HN 0.576 nan 8.280 nan 0.000 0.460 439 G N 0.389 109.114 108.800 -0.125 0.000 2.662 439 G HA2 0.565 4.526 3.960 0.002 0.000 0.302 439 G HA3 0.565 4.526 3.960 0.002 0.000 0.302 439 G C -1.165 173.671 174.900 -0.105 0.000 1.389 439 G CA -0.671 44.253 45.100 -0.294 0.000 0.998 439 G HN 1.086 nan 8.290 nan 0.000 0.502 440 G N -0.742 108.072 108.800 0.023 0.000 2.417 440 G HA2 0.752 4.712 3.960 0.002 0.000 0.334 440 G HA3 0.752 4.712 3.960 0.002 0.000 0.334 440 G C -0.606 174.330 174.900 0.061 0.000 1.150 440 G CA -0.168 45.004 45.100 0.121 0.000 0.923 440 G HN 0.965 nan 8.290 nan 0.000 0.485 441 T N -0.717 113.908 114.554 0.118 0.000 2.686 441 T HA 0.439 4.790 4.350 0.002 0.000 0.308 441 T C -1.510 173.275 174.700 0.143 0.000 1.667 441 T CA -0.653 61.463 62.100 0.027 0.000 0.987 441 T CB 0.376 69.324 68.868 0.133 0.000 1.652 441 T HN 0.249 nan 8.240 nan 0.000 0.496 442 F N 2.562 122.598 119.950 0.142 0.000 2.471 442 F HA 0.351 4.879 4.527 0.002 0.000 0.353 442 F C 1.502 177.308 175.800 0.010 0.000 1.113 442 F CA -1.171 56.862 58.000 0.055 0.000 1.262 442 F CB 0.384 39.361 39.000 -0.039 0.000 1.146 442 F HN 0.496 nan 8.300 nan 0.000 0.578 443 L N 2.881 124.227 121.223 0.205 0.000 2.043 443 L HA -0.279 4.062 4.340 0.002 0.000 0.212 443 L C 1.971 178.829 176.870 -0.019 0.000 1.075 443 L CA 1.928 56.814 54.840 0.077 0.000 0.752 443 L CB -1.053 41.039 42.059 0.056 0.000 0.891 443 L HN 0.721 nan 8.230 nan 0.000 0.432 444 N N -1.316 117.279 118.700 -0.176 0.000 2.364 444 N HA -0.187 4.554 4.740 0.002 0.000 0.183 444 N C 1.135 176.446 175.510 -0.331 0.000 1.022 444 N CA 1.252 54.093 53.050 -0.349 0.000 0.883 444 N CB -0.145 37.953 38.487 -0.649 0.000 0.965 444 N HN 0.411 nan 8.380 nan 0.000 0.438 445 F N -1.110 118.875 119.950 0.059 0.000 2.727 445 F HA 0.280 4.808 4.527 0.002 0.000 0.302 445 F C 1.711 177.532 175.800 0.034 0.000 1.097 445 F CA -0.269 57.724 58.000 -0.011 0.000 1.330 445 F CB -0.271 38.612 39.000 -0.194 0.000 1.084 445 F HN -0.128 nan 8.300 nan 0.000 0.578 446 V N -0.852 119.127 119.914 0.109 0.000 2.626 446 V HA -0.229 3.891 4.120 0.002 0.000 0.252 446 V C 2.160 178.229 176.094 -0.041 0.000 1.067 446 V CA 1.979 64.184 62.300 -0.158 0.000 1.081 446 V CB -0.787 30.800 31.823 -0.394 0.000 0.686 446 V HN 0.298 nan 8.190 nan 0.000 0.468 447 S N -1.112 114.688 115.700 0.166 0.000 2.419 447 S HA -0.199 4.272 4.470 0.002 0.000 0.235 447 S C 1.781 176.494 174.600 0.190 0.000 1.019 447 S CA 1.272 59.601 58.200 0.215 0.000 0.982 447 S CB -0.423 62.900 63.200 0.205 0.000 0.789 447 S HN 0.626 nan 8.310 nan 0.000 0.490 448 Y N 1.173 121.500 120.300 0.045 0.000 2.421 448 Y HA 0.088 4.639 4.550 0.002 0.000 0.292 448 Y C 2.067 177.874 175.900 -0.156 0.000 1.136 448 Y CA 0.318 58.416 58.100 -0.004 0.000 1.255 448 Y CB -0.233 38.264 38.460 0.062 0.000 0.991 448 Y HN 0.283 nan 8.280 nan 0.000 0.552 449 A N -1.257 121.559 122.820 -0.007 0.000 2.500 449 A HA 0.542 4.862 4.320 0.002 0.000 0.267 449 A C 2.071 179.537 177.584 -0.197 0.000 1.290 449 A CA 0.502 52.442 52.037 -0.162 0.000 0.928 449 A CB -0.728 18.376 19.000 0.174 0.000 1.066 449 A HN 0.248 nan 8.150 nan 0.000 0.516 450 A N 0.159 122.902 122.820 -0.129 0.000 1.958 450 A HA -0.035 4.286 4.320 0.002 0.000 0.221 450 A C 2.300 179.893 177.584 0.016 0.000 1.178 450 A CA 2.166 54.222 52.037 0.032 0.000 0.642 450 A CB -1.155 17.904 19.000 0.098 0.000 0.816 450 A HN 0.843 nan 8.150 nan 0.000 0.453 451 G N -0.734 108.014 108.800 -0.088 0.000 2.476 451 G HA2 -0.054 3.907 3.960 0.002 0.000 0.218 451 G HA3 -0.054 3.907 3.960 0.002 0.000 0.218 451 G C 1.730 176.765 174.900 0.226 0.000 1.164 451 G CA 1.642 46.815 45.100 0.123 0.000 0.768 451 G HN 0.887 nan 8.290 nan 0.000 0.560 452 A N -0.143 122.866 122.820 0.315 0.000 1.898 452 A HA 0.217 4.537 4.320 0.002 0.000 0.214 452 A C 2.571 180.270 177.584 0.191 0.000 1.183 452 A CA 1.514 53.712 52.037 0.268 0.000 0.622 452 A CB -0.493 18.718 19.000 0.352 0.000 0.824 452 A HN 0.245 nan 8.150 nan 0.000 0.444 453 V N 0.312 120.310 119.914 0.139 0.000 2.392 453 V HA -0.276 3.845 4.120 0.002 0.000 0.249 453 V C 2.618 178.757 176.094 0.076 0.000 1.059 453 V CA 2.317 64.647 62.300 0.050 0.000 1.051 453 V CB -0.861 30.844 31.823 -0.197 0.000 0.658 453 V HN 0.666 nan 8.190 nan 0.000 0.455 454 R N -0.166 120.399 120.500 0.108 0.000 2.096 454 R HA -0.117 4.224 4.340 0.002 0.000 0.235 454 R C 2.198 178.549 176.300 0.084 0.000 1.127 454 R CA 1.528 57.688 56.100 0.100 0.000 0.968 454 R CB -0.216 30.143 30.300 0.098 0.000 0.861 454 R HN 0.459 nan 8.270 nan 0.000 0.440 455 L N -0.017 121.266 121.223 0.099 0.000 2.217 455 L HA -0.060 4.281 4.340 0.002 0.000 0.211 455 L C 2.297 179.221 176.870 0.090 0.000 1.107 455 L CA 0.745 55.641 54.840 0.092 0.000 0.783 455 L CB -0.175 41.949 42.059 0.109 0.000 0.919 455 L HN 0.210 nan 8.230 nan 0.000 0.442 456 S N 0.293 116.068 115.700 0.125 0.000 2.368 456 S HA -0.170 4.301 4.470 0.002 0.000 0.225 456 S C 2.199 176.821 174.600 0.037 0.000 1.030 456 S CA 1.344 59.626 58.200 0.136 0.000 0.999 456 S CB -0.181 63.112 63.200 0.156 0.000 0.844 456 S HN 0.514 nan 8.310 nan 0.000 0.459 457 A N 1.217 124.055 122.820 0.030 0.000 1.872 457 A HA 0.045 4.365 4.320 0.002 0.000 0.214 457 A C 2.114 179.709 177.584 0.019 0.000 1.187 457 A CA 1.175 53.217 52.037 0.009 0.000 0.614 457 A CB -0.702 18.307 19.000 0.014 0.000 0.826 457 A HN 0.406 nan 8.150 nan 0.000 0.442 458 L N -0.050 121.191 121.223 0.029 0.000 2.017 458 L HA -0.070 4.271 4.340 0.002 0.000 0.208 458 L C 2.395 179.280 176.870 0.024 0.000 1.073 458 L CA 2.729 57.593 54.840 0.039 0.000 0.745 458 L CB -0.742 41.349 42.059 0.053 0.000 0.894 458 L HN 0.257 nan 8.230 nan 0.000 0.432 459 S N -0.394 115.277 115.700 -0.049 0.000 2.406 459 S HA 0.200 4.670 4.470 0.002 0.000 0.228 459 S C 1.255 175.782 174.600 -0.122 0.000 1.020 459 S CA 0.775 58.900 58.200 -0.125 0.000 0.965 459 S CB -0.354 62.522 63.200 -0.540 0.000 0.798 459 S HN 0.842 nan 8.310 nan 0.000 0.488 460 G N 1.949 110.654 108.800 -0.157 0.000 2.270 460 G HA2 -0.158 3.803 3.960 0.002 0.000 0.224 460 G HA3 -0.158 3.803 3.960 0.002 0.000 0.224 460 G C -0.473 174.416 174.900 -0.017 0.000 1.079 460 G CA -0.564 44.538 45.100 0.003 0.000 0.807 460 G HN 0.513 nan 8.290 nan 0.000 0.492 461 H N -0.117 118.968 119.070 0.025 0.000 2.723 461 H HA 0.295 4.852 4.556 0.001 0.000 0.294 461 H C -2.059 173.285 175.328 0.027 0.000 1.079 461 H CA -2.040 53.996 56.048 -0.019 0.000 1.411 461 H CB 1.466 31.155 29.762 -0.123 0.000 1.439 461 H HN 0.023 nan 8.280 nan 0.000 0.474 462 P HA -0.100 nan 4.420 nan 0.000 0.301 462 P C 0.405 177.762 177.300 0.095 0.000 1.560 462 P CA 0.106 63.267 63.100 0.103 0.000 0.784 462 P CB -0.495 31.252 31.700 0.078 0.000 1.715 463 V N -2.637 117.337 119.914 0.100 0.000 3.051 463 V HA 0.260 4.381 4.120 0.002 0.000 0.306 463 V C 0.219 176.366 176.094 0.089 0.000 1.083 463 V CA -0.368 61.967 62.300 0.059 0.000 1.104 463 V CB 0.713 32.542 31.823 0.010 0.000 1.027 463 V HN -0.090 nan 8.190 nan 0.000 0.483 464 I N 2.401 123.002 120.570 0.051 0.000 2.436 464 I HA 0.417 4.588 4.170 0.002 0.000 0.289 464 I C -1.135 175.005 176.117 0.039 0.000 1.010 464 I CA -0.144 61.217 61.300 0.102 0.000 1.098 464 I CB 1.855 39.931 38.000 0.127 0.000 1.266 464 I HN 0.685 nan 8.210 nan 0.000 0.434 465 W N 5.726 127.023 121.300 -0.005 0.000 2.376 465 W HA 0.488 5.148 4.660 0.001 0.000 0.312 465 W C -0.483 176.046 176.519 0.016 0.000 1.060 465 W CA -0.617 56.722 57.345 -0.010 0.000 1.221 465 W CB 1.531 30.931 29.460 -0.099 0.000 1.281 465 W HN 0.055 nan 8.180 nan 0.000 0.456 466 V N 4.643 124.709 119.914 0.253 0.000 2.284 466 V HA 0.406 4.527 4.120 0.002 0.000 0.260 466 V C 0.389 176.631 176.094 0.247 0.000 1.084 466 V CA -0.784 61.645 62.300 0.214 0.000 0.894 466 V CB -0.112 31.850 31.823 0.233 0.000 1.119 466 V HN 0.601 nan 8.190 nan 0.000 0.484 467 A N 4.169 127.124 122.820 0.225 0.000 2.582 467 A HA 0.618 4.939 4.320 0.002 0.000 0.336 467 A C 0.764 178.490 177.584 0.237 0.000 1.445 467 A CA -0.291 51.884 52.037 0.229 0.000 0.997 467 A CB 0.032 19.125 19.000 0.155 0.000 1.148 467 A HN 0.778 nan 8.150 nan 0.000 0.514 468 T N -0.664 114.093 114.554 0.338 0.000 2.824 468 T HA 0.450 4.801 4.350 0.002 0.000 0.277 468 T C 0.199 175.193 174.700 0.490 0.000 0.975 468 T CA -0.063 62.282 62.100 0.408 0.000 0.966 468 T CB 0.017 69.221 68.868 0.559 0.000 1.054 468 T HN 0.830 nan 8.240 nan 0.000 0.533 469 H N 0.178 119.310 119.070 0.104 0.000 2.765 469 H HA -0.085 4.472 4.556 0.002 0.000 0.332 469 H C 0.609 175.908 175.328 -0.050 0.000 1.180 469 H CA 0.825 56.847 56.048 -0.042 0.000 1.142 469 H CB -1.777 27.808 29.762 -0.296 0.000 1.576 469 H HN 0.835 nan 8.280 nan 0.000 0.420 470 D N -0.867 119.562 120.400 0.049 0.000 2.363 470 D HA 0.006 4.647 4.640 0.002 0.000 0.226 470 D C 0.927 177.207 176.300 -0.033 0.000 1.020 470 D CA 0.914 54.926 54.000 0.020 0.000 0.892 470 D CB 0.344 41.164 40.800 0.034 0.000 0.900 470 D HN 0.548 nan 8.370 nan 0.000 0.531 471 S N -0.717 114.946 115.700 -0.061 0.000 2.815 471 S HA 0.221 4.692 4.470 0.002 0.000 0.296 471 S C 1.154 175.647 174.600 -0.180 0.000 1.224 471 S CA -0.308 57.816 58.200 -0.127 0.000 0.938 471 S CB -0.377 62.743 63.200 -0.134 0.000 1.285 471 S HN 0.033 nan 8.310 nan 0.000 0.549 472 I N -0.062 120.324 120.570 -0.306 0.000 2.800 472 I HA 0.198 4.369 4.170 0.002 0.000 0.266 472 I C 1.958 177.823 176.117 -0.421 0.000 1.249 472 I CA 1.382 62.461 61.300 -0.369 0.000 1.458 472 I CB -1.203 36.493 38.000 -0.507 0.000 1.093 472 I HN 0.712 nan 8.210 nan 0.000 0.466 473 G N 1.302 109.899 108.800 -0.339 0.000 2.535 473 G HA2 -0.111 3.850 3.960 0.002 0.000 0.218 473 G HA3 -0.111 3.850 3.960 0.002 0.000 0.218 473 G C 1.556 176.429 174.900 -0.046 0.000 1.122 473 G CA 0.742 45.808 45.100 -0.057 0.000 0.769 473 G HN 0.366 nan 8.290 nan 0.000 0.549 474 V N 0.665 120.523 119.914 -0.094 0.000 2.407 474 V HA 0.102 4.223 4.120 0.002 0.000 0.248 474 V C 2.400 178.463 176.094 -0.050 0.000 1.055 474 V CA 1.874 64.138 62.300 -0.062 0.000 1.049 474 V CB -1.017 30.764 31.823 -0.070 0.000 0.662 474 V HN 0.858 nan 8.190 nan 0.000 0.455 475 G N -0.249 108.507 108.800 -0.074 0.000 2.552 475 G HA2 -0.382 3.579 3.960 0.002 0.000 0.267 475 G HA3 -0.382 3.579 3.960 0.002 0.000 0.267 475 G C 0.593 175.460 174.900 -0.056 0.000 1.174 475 G CA 0.458 45.526 45.100 -0.053 0.000 0.955 475 G HN 0.349 nan 8.290 nan 0.000 0.546 476 E N 0.900 121.072 120.200 -0.047 0.000 2.130 476 E HA -0.040 4.311 4.350 0.002 0.000 0.196 476 E C 1.977 178.523 176.600 -0.090 0.000 0.998 476 E CA 1.588 57.954 56.400 -0.057 0.000 0.806 476 E CB -0.230 29.445 29.700 -0.042 0.000 0.738 476 E HN 0.486 nan 8.360 nan 0.000 0.459 477 D N -0.263 120.057 120.400 -0.133 0.000 2.265 477 D HA -0.030 4.611 4.640 0.002 0.000 0.208 477 D C 1.059 177.252 176.300 -0.180 0.000 0.977 477 D CA 1.385 55.231 54.000 -0.257 0.000 0.871 477 D CB -0.317 40.199 40.800 -0.473 0.000 0.925 477 D HN 0.263 nan 8.370 nan 0.000 0.485 478 G N 0.057 108.806 108.800 -0.085 0.000 2.728 478 G HA2 -0.203 3.758 3.960 0.002 0.000 0.294 478 G HA3 -0.203 3.758 3.960 0.002 0.000 0.294 478 G C -1.794 173.125 174.900 0.031 0.000 1.342 478 G CA -0.150 44.935 45.100 -0.026 0.000 0.866 478 G HN -0.012 nan 8.290 nan 0.000 0.534 479 P HA -0.179 nan 4.420 nan 0.000 0.217 479 P C 1.865 179.205 177.300 0.066 0.000 1.148 479 P CA 3.088 66.231 63.100 0.073 0.000 0.828 479 P CB -0.448 31.290 31.700 0.063 0.000 0.783 480 T N -5.100 109.517 114.554 0.104 0.000 3.072 480 T HA -0.094 4.257 4.350 0.002 0.000 0.266 480 T C 1.234 176.034 174.700 0.167 0.000 1.127 480 T CA 1.075 63.268 62.100 0.156 0.000 1.107 480 T CB -0.959 68.058 68.868 0.249 0.000 0.910 480 T HN 0.192 nan 8.240 nan 0.000 0.513 481 H N 0.203 119.247 119.070 -0.042 0.000 2.893 481 H HA 0.413 4.970 4.556 0.002 0.000 0.270 481 H C 0.164 175.356 175.328 -0.227 0.000 1.095 481 H CA -0.345 55.596 56.048 -0.178 0.000 1.186 481 H CB 0.461 30.150 29.762 -0.122 0.000 1.562 481 H HN 0.458 nan 8.280 nan 0.000 0.536 482 Q N 1.764 121.547 119.800 -0.027 0.000 2.398 482 Q HA 0.271 4.612 4.340 0.002 0.000 0.251 482 Q C -2.573 173.393 176.000 -0.057 0.000 0.999 482 Q CA -2.177 53.589 55.803 -0.061 0.000 0.874 482 Q CB 1.654 30.365 28.738 -0.044 0.000 1.215 482 Q HN 0.092 nan 8.270 nan 0.000 0.470 483 P HA -0.060 nan 4.420 nan 0.000 0.266 483 P C -0.189 177.064 177.300 -0.078 0.000 1.195 483 P CA 0.436 63.494 63.100 -0.069 0.000 0.768 483 P CB 0.770 32.429 31.700 -0.067 0.000 0.838 484 I N 1.882 122.412 120.570 -0.065 0.000 4.317 484 I HA -0.001 4.170 4.170 0.002 0.000 0.289 484 I C 1.782 177.840 176.117 -0.098 0.000 1.164 484 I CA 0.632 61.861 61.300 -0.119 0.000 1.312 484 I CB -0.636 37.256 38.000 -0.181 0.000 1.569 484 I HN 0.367 nan 8.210 nan 0.000 0.450 485 E N 1.321 121.475 120.200 -0.076 0.000 2.447 485 E HA 0.008 4.359 4.350 0.002 0.000 0.195 485 E C 1.376 177.950 176.600 -0.045 0.000 1.028 485 E CA 0.864 57.221 56.400 -0.071 0.000 0.876 485 E CB -0.423 29.229 29.700 -0.081 0.000 0.885 485 E HN 0.299 nan 8.360 nan 0.000 0.500 486 T N 2.714 117.258 114.554 -0.018 0.000 2.635 486 T HA -0.153 4.198 4.350 0.002 0.000 0.267 486 T C 2.088 176.806 174.700 0.029 0.000 1.040 486 T CA 1.868 63.982 62.100 0.023 0.000 1.156 486 T CB -0.331 68.570 68.868 0.055 0.000 0.863 486 T HN 0.129 nan 8.240 nan 0.000 0.430 487 L N 0.759 121.978 121.223 -0.007 0.000 2.056 487 L HA -0.026 4.315 4.340 0.002 0.000 0.207 487 L C 3.189 179.984 176.870 -0.126 0.000 1.078 487 L CA 1.160 55.966 54.840 -0.056 0.000 0.749 487 L CB -0.865 41.125 42.059 -0.115 0.000 0.901 487 L HN 0.276 nan 8.230 nan 0.000 0.433 488 A N -0.596 122.153 122.820 -0.118 0.000 1.940 488 A HA -0.299 4.022 4.320 0.002 0.000 0.219 488 A C 2.184 179.715 177.584 -0.088 0.000 1.176 488 A CA 1.950 53.912 52.037 -0.124 0.000 0.631 488 A CB -1.050 17.903 19.000 -0.078 0.000 0.814 488 A HN 0.595 nan 8.150 nan 0.000 0.446 489 H N -1.981 116.938 119.070 -0.252 0.000 2.253 489 H HA -0.186 4.371 4.556 0.002 0.000 0.296 489 H C 1.768 176.848 175.328 -0.414 0.000 1.074 489 H CA 1.968 57.777 56.048 -0.398 0.000 1.263 489 H CB -0.218 29.166 29.762 -0.630 0.000 1.363 489 H HN 0.454 nan 8.280 nan 0.000 0.489 490 F N 0.720 120.530 119.950 -0.234 0.000 2.407 490 F HA 0.039 4.567 4.527 0.002 0.000 0.299 490 F C 2.665 178.362 175.800 -0.172 0.000 1.097 490 F CA 0.686 58.501 58.000 -0.309 0.000 1.422 490 F CB -0.210 38.561 39.000 -0.383 0.000 1.067 490 F HN 0.087 nan 8.300 nan 0.000 0.539 491 R N -0.709 119.767 120.500 -0.040 0.000 2.235 491 R HA -0.017 4.324 4.340 0.002 0.000 0.213 491 R C 1.858 178.160 176.300 0.004 0.000 1.059 491 R CA 1.078 57.137 56.100 -0.068 0.000 0.997 491 R CB -0.282 29.860 30.300 -0.264 0.000 0.884 491 R HN 0.091 nan 8.270 nan 0.000 0.462 492 S N 0.374 116.071 115.700 -0.005 0.000 2.548 492 S HA 0.060 4.531 4.470 0.002 0.000 0.215 492 S C 0.228 174.853 174.600 0.041 0.000 0.976 492 S CA -0.212 57.996 58.200 0.013 0.000 0.908 492 S CB 0.184 63.379 63.200 -0.007 0.000 0.781 492 S HN 0.084 nan 8.310 nan 0.000 0.519 493 L N 3.521 124.777 121.223 0.055 0.000 2.281 493 L HA 0.443 4.784 4.340 0.002 0.000 0.285 493 L C -2.790 174.130 176.870 0.084 0.000 1.074 493 L CA -2.161 52.722 54.840 0.072 0.000 0.817 493 L CB 0.260 42.376 42.059 0.095 0.000 1.168 493 L HN -0.160 nan 8.230 nan 0.000 0.434 494 P HA 0.142 nan 4.420 nan 0.000 0.269 494 P C -0.634 176.725 177.300 0.097 0.000 1.215 494 P CA 0.128 63.299 63.100 0.119 0.000 0.780 494 P CB 0.348 32.110 31.700 0.103 0.000 0.898 495 N N 0.560 119.355 118.700 0.159 0.000 2.727 495 N HA -0.198 4.543 4.740 0.002 0.000 0.251 495 N C -1.195 174.132 175.510 -0.305 0.000 1.040 495 N CA 0.689 53.734 53.050 -0.009 0.000 0.712 495 N CB -1.439 37.088 38.487 0.067 0.000 0.912 495 N HN 0.452 nan 8.380 nan 0.000 0.545 496 I N 0.368 120.643 120.570 -0.491 0.000 2.680 496 I HA 0.212 4.383 4.170 0.002 0.000 0.291 496 I C -0.754 175.063 176.117 -0.499 0.000 1.244 496 I CA -0.659 60.383 61.300 -0.430 0.000 1.042 496 I CB 1.338 39.228 38.000 -0.184 0.000 1.277 496 I HN 0.116 nan 8.210 nan 0.000 0.423 497 Q N 5.625 125.164 119.800 -0.434 0.000 2.288 497 Q HA 0.459 4.800 4.340 0.002 0.000 0.254 497 Q C -1.009 174.891 176.000 -0.165 0.000 0.932 497 Q CA -0.505 55.144 55.803 -0.256 0.000 0.902 497 Q CB 2.163 30.877 28.738 -0.040 0.000 1.203 497 Q HN 0.463 nan 8.270 nan 0.000 0.415 498 V N 3.047 122.832 119.914 -0.216 0.000 2.315 498 V HA 0.195 4.316 4.120 0.002 0.000 0.265 498 V C -1.047 174.958 176.094 -0.147 0.000 1.019 498 V CA -0.833 61.378 62.300 -0.147 0.000 0.824 498 V CB -0.282 31.444 31.823 -0.162 0.000 1.072 498 V HN 0.697 nan 8.190 nan 0.000 0.448 499 W N 2.803 124.100 121.300 -0.006 0.000 2.238 499 W HA 0.554 5.215 4.660 0.001 0.000 0.321 499 W C 0.913 177.438 176.519 0.010 0.000 1.293 499 W CA -0.382 56.975 57.345 0.021 0.000 1.204 499 W CB 0.688 30.145 29.460 -0.004 0.000 1.167 499 W HN 0.316 nan 8.180 nan 0.000 0.553 500 R N 3.919 124.590 120.500 0.285 0.000 2.644 500 R HA 0.270 4.611 4.340 0.002 0.000 0.271 500 R C -2.699 173.730 176.300 0.214 0.000 1.687 500 R CA -1.777 54.435 56.100 0.187 0.000 1.655 500 R CB 0.458 30.829 30.300 0.119 0.000 1.285 500 R HN 0.090 nan 8.270 nan 0.000 0.643 501 P HA 0.003 nan 4.420 nan 0.000 0.264 501 P C -0.022 177.355 177.300 0.128 0.000 1.193 501 P CA 0.316 63.531 63.100 0.192 0.000 0.763 501 P CB 1.369 33.146 31.700 0.129 0.000 0.810 502 A N 3.273 126.170 122.820 0.127 0.000 1.984 502 A HA 0.054 4.375 4.320 0.002 0.000 0.214 502 A C 0.755 178.363 177.584 0.040 0.000 1.173 502 A CA 1.364 53.449 52.037 0.079 0.000 0.673 502 A CB -0.405 18.645 19.000 0.083 0.000 0.830 502 A HN 0.649 nan 8.150 nan 0.000 0.453 503 D N -4.710 115.713 120.400 0.038 0.000 2.921 503 D HA 0.349 4.990 4.640 0.002 0.000 0.329 503 D C 1.196 177.449 176.300 -0.077 0.000 1.293 503 D CA 0.201 54.182 54.000 -0.031 0.000 0.964 503 D CB 0.099 40.883 40.800 -0.026 0.000 1.435 503 D HN -0.013 nan 8.370 nan 0.000 0.548 504 G N -0.049 108.602 108.800 -0.249 0.000 2.491 504 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 504 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 504 G C 1.152 176.056 174.900 0.007 0.000 1.180 504 G CA 1.127 45.975 45.100 -0.420 0.000 0.774 504 G HN 0.517 nan 8.290 nan 0.000 0.562 505 N N 0.847 119.608 118.700 0.102 0.000 2.120 505 N HA -0.068 4.673 4.740 0.002 0.000 0.188 505 N C 2.157 177.716 175.510 0.082 0.000 1.024 505 N CA 1.154 54.285 53.050 0.136 0.000 0.852 505 N CB -0.323 38.232 38.487 0.114 0.000 1.003 505 N HN 0.535 nan 8.380 nan 0.000 0.424 506 E N 0.427 120.681 120.200 0.090 0.000 2.150 506 E HA -0.071 4.280 4.350 0.002 0.000 0.193 506 E C 1.946 178.571 176.600 0.043 0.000 0.985 506 E CA 0.579 57.044 56.400 0.108 0.000 0.814 506 E CB 0.078 29.889 29.700 0.185 0.000 0.752 506 E HN 0.108 nan 8.360 nan 0.000 0.466 507 V N 1.062 121.008 119.914 0.053 0.000 2.343 507 V HA -0.227 3.894 4.120 0.002 0.000 0.247 507 V C 2.301 178.451 176.094 0.094 0.000 1.051 507 V CA 1.732 64.072 62.300 0.067 0.000 1.036 507 V CB -0.338 31.552 31.823 0.112 0.000 0.654 507 V HN 0.186 nan 8.190 nan 0.000 0.451 508 S N -0.026 115.730 115.700 0.093 0.000 2.383 508 S HA -0.122 4.349 4.470 0.002 0.000 0.227 508 S C 2.196 176.782 174.600 -0.023 0.000 1.026 508 S CA 1.310 59.556 58.200 0.077 0.000 0.981 508 S CB -0.378 62.857 63.200 0.058 0.000 0.818 508 S HN 0.648 nan 8.310 nan 0.000 0.472 509 A N 1.575 124.337 122.820 -0.097 0.000 1.898 509 A HA 0.138 4.459 4.320 0.002 0.000 0.216 509 A C 2.354 179.606 177.584 -0.554 0.000 1.181 509 A CA 1.629 53.544 52.037 -0.202 0.000 0.620 509 A CB -1.087 17.846 19.000 -0.111 0.000 0.819 509 A HN 0.503 nan 8.150 nan 0.000 0.442 510 A N -1.393 120.936 122.820 -0.818 0.000 1.883 510 A HA -0.131 4.190 4.320 0.002 0.000 0.217 510 A C 2.106 179.143 177.584 -0.911 0.000 1.186 510 A CA 1.718 52.820 52.037 -1.559 0.000 0.624 510 A CB -0.823 17.589 19.000 -0.979 0.000 0.822 510 A HN 0.573 nan 8.150 nan 0.000 0.444 511 Y N -0.157 119.926 120.300 -0.362 0.000 2.263 511 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 511 Y C 2.415 178.332 175.900 0.030 0.000 1.130 511 Y CA 1.726 59.750 58.100 -0.127 0.000 1.179 511 Y CB -0.155 38.287 38.460 -0.030 0.000 0.998 511 Y HN 0.360 nan 8.280 nan 0.000 0.532 512 K N 0.269 120.758 120.400 0.147 0.000 2.002 512 K HA -0.217 4.104 4.320 0.002 0.000 0.209 512 K C 1.688 178.425 176.600 0.229 0.000 1.048 512 K CA 1.996 58.429 56.287 0.243 0.000 0.930 512 K CB -0.167 32.346 32.500 0.022 0.000 0.714 512 K HN 0.199 nan 8.250 nan 0.000 0.438 513 N N 0.206 118.942 118.700 0.060 0.000 2.166 513 N HA -0.085 4.656 4.740 0.002 0.000 0.186 513 N C 1.717 177.337 175.510 0.184 0.000 1.019 513 N CA 1.475 54.627 53.050 0.170 0.000 0.856 513 N CB -0.172 38.509 38.487 0.322 0.000 0.993 513 N HN 0.107 nan 8.380 nan 0.000 0.426 514 S N 0.323 116.066 115.700 0.071 0.000 2.368 514 S HA 0.020 4.491 4.470 0.002 0.000 0.225 514 S C 1.917 176.573 174.600 0.095 0.000 1.030 514 S CA 0.720 58.973 58.200 0.089 0.000 0.999 514 S CB -0.231 62.942 63.200 -0.046 0.000 0.844 514 S HN 0.239 nan 8.310 nan 0.000 0.459 515 L N 1.098 122.383 121.223 0.104 0.000 2.156 515 L HA -0.018 4.323 4.340 0.002 0.000 0.208 515 L C 2.311 179.168 176.870 -0.021 0.000 1.095 515 L CA 1.040 55.884 54.840 0.007 0.000 0.770 515 L CB -0.417 41.565 42.059 -0.130 0.000 0.914 515 L HN 0.318 nan 8.230 nan 0.000 0.439 516 E N -0.750 119.513 120.200 0.105 0.000 2.358 516 E HA -0.060 4.291 4.350 0.002 0.000 0.195 516 E C 0.965 177.609 176.600 0.072 0.000 1.010 516 E CA -0.034 56.432 56.400 0.111 0.000 0.856 516 E CB 0.164 30.003 29.700 0.233 0.000 0.795 516 E HN 0.180 nan 8.360 nan 0.000 0.504 517 S N 0.659 116.410 115.700 0.085 0.000 2.537 517 S HA -0.011 4.460 4.470 0.002 0.000 0.286 517 S C 0.816 175.402 174.600 -0.023 0.000 1.299 517 S CA 0.096 58.334 58.200 0.064 0.000 1.067 517 S CB 0.611 63.874 63.200 0.106 0.000 0.864 517 S HN 0.096 nan 8.310 nan 0.000 0.494 518 K N 2.533 122.845 120.400 -0.147 0.000 2.365 518 K HA 0.149 4.470 4.320 0.002 0.000 0.195 518 K C 0.424 176.756 176.600 -0.446 0.000 1.079 518 K CA 0.204 56.273 56.287 -0.363 0.000 0.979 518 K CB 0.197 32.316 32.500 -0.634 0.000 0.929 518 K HN 0.681 nan 8.250 nan 0.000 0.523 519 H N -0.422 118.720 119.070 0.120 0.000 3.230 519 H HA 0.228 4.785 4.556 0.002 0.000 0.259 519 H C -0.430 174.944 175.328 0.076 0.000 1.195 519 H CA -0.020 56.095 56.048 0.112 0.000 1.112 519 H CB 1.113 30.945 29.762 0.115 0.000 1.638 519 H HN -0.127 nan 8.280 nan 0.000 0.624 520 T N 4.745 119.366 114.554 0.112 0.000 2.881 520 T HA 0.290 4.641 4.350 0.002 0.000 0.291 520 T C -2.642 172.052 174.700 -0.009 0.000 0.990 520 T CA -1.279 60.823 62.100 0.004 0.000 0.976 520 T CB 3.207 72.017 68.868 -0.097 0.000 0.970 520 T HN -0.001 nan 8.240 nan 0.000 0.438 521 P HA 0.386 nan 4.420 nan 0.000 0.274 521 P C -0.630 176.670 177.300 -0.001 0.000 1.256 521 P CA -0.444 62.672 63.100 0.027 0.000 0.795 521 P CB 0.957 32.685 31.700 0.046 0.000 1.038 522 S N -0.093 115.653 115.700 0.077 0.000 2.540 522 S HA 0.618 5.089 4.470 0.002 0.000 0.275 522 S C -1.131 173.540 174.600 0.117 0.000 1.123 522 S CA -0.785 57.476 58.200 0.102 0.000 0.907 522 S CB 0.432 63.743 63.200 0.186 0.000 1.081 522 S HN 0.261 nan 8.310 nan 0.000 0.476 523 I N 4.494 125.095 120.570 0.051 0.000 2.418 523 I HA 0.463 4.634 4.170 0.002 0.000 0.287 523 I C -0.841 175.333 176.117 0.095 0.000 1.008 523 I CA -0.586 60.720 61.300 0.009 0.000 1.104 523 I CB 1.653 39.506 38.000 -0.245 0.000 1.264 523 I HN 0.569 nan 8.210 nan 0.000 0.438 524 I N 6.255 126.882 120.570 0.095 0.000 2.330 524 I HA 0.394 4.564 4.170 0.002 0.000 0.286 524 I C 0.478 176.649 176.117 0.090 0.000 1.025 524 I CA -0.459 60.891 61.300 0.083 0.000 1.197 524 I CB 1.407 39.337 38.000 -0.117 0.000 1.358 524 I HN 0.569 nan 8.210 nan 0.000 0.467 525 A N 8.411 131.293 122.820 0.103 0.000 2.347 525 A HA 0.694 5.015 4.320 0.002 0.000 0.287 525 A C -0.381 177.262 177.584 0.098 0.000 1.199 525 A CA -0.098 51.994 52.037 0.091 0.000 0.851 525 A CB 0.156 19.195 19.000 0.065 0.000 1.118 525 A HN 0.715 nan 8.150 nan 0.000 0.525 526 L N 2.373 123.660 121.223 0.107 0.000 2.333 526 L HA 0.614 4.955 4.340 0.002 0.000 0.269 526 L C 0.677 177.586 176.870 0.066 0.000 1.010 526 L CA -0.625 54.272 54.840 0.096 0.000 0.818 526 L CB 2.307 44.439 42.059 0.122 0.000 1.306 526 L HN 0.786 nan 8.230 nan 0.000 0.430 527 S N 0.264 115.982 115.700 0.030 0.000 2.690 527 S HA 0.552 5.023 4.470 0.002 0.000 0.291 527 S C 0.264 174.820 174.600 -0.073 0.000 1.138 527 S CA -0.833 57.356 58.200 -0.018 0.000 1.013 527 S CB 1.945 65.146 63.200 0.002 0.000 1.053 527 S HN 0.670 nan 8.310 nan 0.000 0.539 528 R N 0.222 120.630 120.500 -0.154 0.000 2.282 528 R HA 0.222 4.563 4.340 0.002 0.000 0.195 528 R C 0.690 176.948 176.300 -0.069 0.000 0.909 528 R CA -0.019 55.977 56.100 -0.173 0.000 1.039 528 R CB -0.622 29.465 30.300 -0.355 0.000 1.015 528 R HN 0.791 nan 8.270 nan 0.000 0.513 529 Q N 1.574 121.353 119.800 -0.035 0.000 2.354 529 Q HA 0.186 4.527 4.340 0.002 0.000 0.244 529 Q C -0.759 175.229 176.000 -0.020 0.000 0.969 529 Q CA -0.386 55.412 55.803 -0.008 0.000 0.885 529 Q CB 0.557 29.305 28.738 0.018 0.000 1.241 529 Q HN 0.026 nan 8.270 nan 0.000 0.461 530 N N 1.777 120.465 118.700 -0.019 0.000 2.518 530 N HA 0.313 5.054 4.740 0.002 0.000 0.266 530 N C -0.533 174.955 175.510 -0.038 0.000 1.196 530 N CA 0.093 53.129 53.050 -0.024 0.000 0.947 530 N CB 0.644 39.122 38.487 -0.015 0.000 1.098 530 N HN 0.471 nan 8.380 nan 0.000 0.450 531 L N 2.762 123.960 121.223 -0.041 0.000 2.388 531 L HA 0.519 4.860 4.340 0.002 0.000 0.264 531 L C -2.256 174.587 176.870 -0.045 0.000 0.998 531 L CA -1.896 52.917 54.840 -0.046 0.000 0.817 531 L CB 2.821 44.854 42.059 -0.043 0.000 1.338 531 L HN 0.286 nan 8.230 nan 0.000 0.414 532 P HA 0.100 nan 4.420 nan 0.000 0.276 532 P C -1.421 175.861 177.300 -0.028 0.000 1.244 532 P CA -0.589 62.496 63.100 -0.026 0.000 0.801 532 P CB 0.813 32.505 31.700 -0.014 0.000 1.006 533 Q N 1.614 121.401 119.800 -0.021 0.000 2.307 533 Q HA 0.269 4.609 4.340 0.002 0.000 0.261 533 Q C 0.130 176.145 176.000 0.024 0.000 1.051 533 Q CA -0.066 55.730 55.803 -0.012 0.000 0.911 533 Q CB -0.189 28.561 28.738 0.020 0.000 1.227 533 Q HN 0.446 nan 8.270 nan 0.000 0.418 534 L N 1.856 123.099 121.223 0.034 0.000 2.456 534 L HA 0.022 4.363 4.340 0.002 0.000 0.272 534 L C 0.851 177.762 176.870 0.068 0.000 1.189 534 L CA -0.189 54.682 54.840 0.051 0.000 0.846 534 L CB 0.174 42.273 42.059 0.066 0.000 1.111 534 L HN 0.472 nan 8.230 nan 0.000 0.475 535 E N 1.969 122.204 120.200 0.058 0.000 2.129 535 E HA 0.396 4.747 4.350 0.002 0.000 0.283 535 E C 0.611 177.259 176.600 0.080 0.000 1.080 535 E CA 0.570 57.007 56.400 0.061 0.000 0.867 535 E CB 0.498 30.224 29.700 0.045 0.000 1.056 535 E HN 0.675 nan 8.360 nan 0.000 0.404 536 G N 3.151 112.011 108.800 0.100 0.000 2.205 536 G HA2 -0.211 3.750 3.960 0.002 0.000 0.180 536 G HA3 -0.211 3.750 3.960 0.002 0.000 0.180 536 G C 0.143 175.174 174.900 0.218 0.000 1.004 536 G CA 0.029 45.213 45.100 0.139 0.000 0.670 536 G HN 0.937 nan 8.290 nan 0.000 0.496 537 S N 0.056 115.871 115.700 0.192 0.000 2.646 537 S HA 0.869 5.340 4.470 0.002 0.000 0.276 537 S C 0.016 174.659 174.600 0.073 0.000 1.222 537 S CA 0.698 59.023 58.200 0.209 0.000 1.014 537 S CB 2.239 65.564 63.200 0.208 0.000 0.991 537 S HN 2.052 nan 8.310 nan 0.000 0.533 538 S N 1.001 116.683 115.700 -0.029 0.000 2.565 538 S HA 0.402 4.873 4.470 0.002 0.000 0.274 538 S C 0.413 174.959 174.600 -0.091 0.000 1.144 538 S CA -0.978 57.194 58.200 -0.047 0.000 0.849 538 S CB -0.037 63.127 63.200 -0.061 0.000 1.103 538 S HN 0.618 nan 8.310 nan 0.000 0.455 539 I N 1.374 121.913 120.570 -0.051 0.000 2.163 539 I HA -0.174 3.997 4.170 0.002 0.000 0.243 539 I C 2.807 178.876 176.117 -0.080 0.000 1.085 539 I CA 1.991 63.256 61.300 -0.057 0.000 1.347 539 I CB -0.326 37.638 38.000 -0.060 0.000 1.044 539 I HN 0.961 nan 8.210 nan 0.000 0.408 540 E N 0.877 121.024 120.200 -0.087 0.000 2.049 540 E HA -0.239 4.112 4.350 0.002 0.000 0.198 540 E C 2.266 178.795 176.600 -0.117 0.000 1.007 540 E CA 2.037 58.387 56.400 -0.083 0.000 0.809 540 E CB 0.069 29.727 29.700 -0.071 0.000 0.749 540 E HN 0.373 nan 8.360 nan 0.000 0.450 541 S N 0.040 115.609 115.700 -0.220 0.000 2.368 541 S HA -0.073 4.398 4.470 0.002 0.000 0.224 541 S C 1.970 176.298 174.600 -0.453 0.000 1.029 541 S CA 0.857 58.831 58.200 -0.377 0.000 0.988 541 S CB -0.130 62.682 63.200 -0.645 0.000 0.838 541 S HN 0.478 nan 8.310 nan 0.000 0.462 542 A N 1.056 123.610 122.820 -0.443 0.000 2.015 542 A HA 0.003 4.324 4.320 0.002 0.000 0.219 542 A C 2.137 179.871 177.584 0.251 0.000 1.163 542 A CA 1.319 53.341 52.037 -0.025 0.000 0.646 542 A CB -0.594 18.461 19.000 0.091 0.000 0.806 542 A HN 0.405 nan 8.150 nan 0.000 0.448 543 S N -0.371 115.408 115.700 0.132 0.000 2.547 543 S HA -0.048 4.423 4.470 0.002 0.000 0.235 543 S C 1.440 176.204 174.600 0.273 0.000 0.980 543 S CA 0.983 59.322 58.200 0.232 0.000 0.941 543 S CB -0.131 63.125 63.200 0.092 0.000 0.763 543 S HN 0.648 nan 8.310 nan 0.000 0.532 544 K N 0.226 120.745 120.400 0.198 0.000 2.404 544 K HA 0.216 4.537 4.320 0.002 0.000 0.194 544 K C 1.545 178.333 176.600 0.314 0.000 1.023 544 K CA 0.458 56.840 56.287 0.158 0.000 1.094 544 K CB 0.179 32.682 32.500 0.005 0.000 0.841 544 K HN 0.352 nan 8.250 nan 0.000 0.523 545 G N 1.047 110.063 108.800 0.359 0.000 2.347 545 G HA2 -0.271 3.690 3.960 0.002 0.000 0.247 545 G HA3 -0.271 3.690 3.960 0.002 0.000 0.247 545 G C 0.337 175.386 174.900 0.248 0.000 1.037 545 G CA 0.056 45.300 45.100 0.240 0.000 0.622 545 G HN 0.587 nan 8.290 nan 0.000 0.521 546 G N -0.974 108.069 108.800 0.406 0.000 2.755 546 G HA2 0.864 4.825 3.960 0.002 0.000 0.297 546 G HA3 0.864 4.825 3.960 0.002 0.000 0.297 546 G C -0.989 174.175 174.900 0.441 0.000 1.441 546 G CA 0.216 45.351 45.100 0.059 0.000 0.964 546 G HN 1.766 nan 8.290 nan 0.000 0.540 547 Y N -1.333 118.987 120.300 0.033 0.000 2.750 547 Y HA 0.680 5.231 4.550 0.002 0.000 0.335 547 Y C -1.226 174.683 175.900 0.016 0.000 1.252 547 Y CA -1.688 56.482 58.100 0.116 0.000 1.064 547 Y CB 0.787 39.372 38.460 0.209 0.000 1.321 547 Y HN 0.510 nan 8.280 nan 0.000 0.451 548 V N 3.431 123.387 119.914 0.071 0.000 2.389 548 V HA 0.107 4.228 4.120 0.002 0.000 0.264 548 V C 0.793 176.888 176.094 0.001 0.000 1.049 548 V CA -0.051 62.223 62.300 -0.044 0.000 0.932 548 V CB 0.459 32.296 31.823 0.024 0.000 1.011 548 V HN 0.883 nan 8.190 nan 0.000 0.475 549 L N 4.234 125.338 121.223 -0.199 0.000 2.049 549 L HA 0.156 4.496 4.340 0.002 0.000 0.203 549 L C 1.183 178.072 176.870 0.032 0.000 1.074 549 L CA 1.653 56.455 54.840 -0.064 0.000 0.749 549 L CB 0.033 41.988 42.059 -0.174 0.000 0.907 549 L HN 0.699 nan 8.230 nan 0.000 0.439 550 Q N 0.257 120.049 119.800 -0.012 0.000 2.320 550 Q HA 0.213 4.554 4.340 0.002 0.000 0.268 550 Q C -1.444 174.557 176.000 0.002 0.000 1.023 550 Q CA -0.587 55.221 55.803 0.008 0.000 0.744 550 Q CB 1.096 29.834 28.738 -0.001 0.000 1.246 550 Q HN 0.222 nan 8.270 nan 0.000 0.462 551 D N 1.640 122.051 120.400 0.017 0.000 2.332 551 D HA 0.631 5.272 4.640 0.002 0.000 0.252 551 D C -1.523 174.784 176.300 0.011 0.000 1.050 551 D CA -0.456 53.552 54.000 0.013 0.000 0.970 551 D CB 1.981 42.796 40.800 0.026 0.000 1.141 551 D HN 0.322 nan 8.370 nan 0.000 0.485 552 V N 0.625 120.543 119.914 0.007 0.000 3.023 552 V HA 0.597 4.718 4.120 0.002 0.000 0.294 552 V C -1.273 174.825 176.094 0.006 0.000 1.324 552 V CA -0.569 61.736 62.300 0.007 0.000 0.979 552 V CB 1.746 33.571 31.823 0.004 0.000 1.093 552 V HN 0.765 nan 8.190 nan 0.000 0.434 553 A N 4.179 127.003 122.820 0.007 0.000 2.477 553 A HA 0.539 4.860 4.320 0.002 0.000 0.246 553 A C 0.569 178.155 177.584 0.004 0.000 1.078 553 A CA 0.763 52.803 52.037 0.006 0.000 0.770 553 A CB -0.640 18.363 19.000 0.006 0.000 1.011 553 A HN 1.734 nan 8.150 nan 0.000 0.494 554 N N 0.124 118.826 118.700 0.002 0.000 2.669 554 N HA -0.131 4.610 4.740 0.002 0.000 0.266 554 N C -2.540 172.971 175.510 0.001 0.000 1.024 554 N CA 1.127 54.178 53.050 0.001 0.000 0.766 554 N CB -1.340 37.148 38.487 0.001 0.000 0.898 554 N HN 0.659 nan 8.380 nan 0.000 0.548 555 P HA 0.042 nan 4.420 nan 0.000 0.272 555 P C -0.090 177.212 177.300 0.004 0.000 1.223 555 P CA 0.006 63.108 63.100 0.002 0.000 0.784 555 P CB 0.918 32.618 31.700 0.000 0.000 0.923 556 D N 0.688 121.091 120.400 0.006 0.000 2.333 556 D HA 0.154 4.795 4.640 0.002 0.000 0.208 556 D C 0.821 177.132 176.300 0.018 0.000 0.984 556 D CA 0.897 54.903 54.000 0.010 0.000 0.873 556 D CB 0.660 41.466 40.800 0.010 0.000 0.935 556 D HN 0.353 nan 8.370 nan 0.000 0.521 557 I N -0.121 120.459 120.570 0.017 0.000 2.882 557 I HA 0.228 4.399 4.170 0.002 0.000 0.298 557 I C -1.845 174.282 176.117 0.017 0.000 1.462 557 I CA -0.693 60.623 61.300 0.027 0.000 1.000 557 I CB 2.460 40.481 38.000 0.036 0.000 1.340 557 I HN -0.350 nan 8.210 nan 0.000 0.462 558 I N 6.546 127.131 120.570 0.024 0.000 2.378 558 I HA 0.388 4.559 4.170 0.002 0.000 0.291 558 I C -0.931 175.185 176.117 -0.000 0.000 0.992 558 I CA -0.690 60.612 61.300 0.004 0.000 1.154 558 I CB 1.722 39.723 38.000 0.001 0.000 1.315 558 I HN 0.314 nan 8.210 nan 0.000 0.448 559 L N 7.240 128.450 121.223 -0.022 0.000 2.262 559 L HA 0.464 4.805 4.340 0.002 0.000 0.288 559 L C -0.365 176.467 176.870 -0.063 0.000 1.035 559 L CA -0.629 54.192 54.840 -0.032 0.000 0.820 559 L CB 1.639 43.684 42.059 -0.023 0.000 1.204 559 L HN 0.332 nan 8.230 nan 0.000 0.424 560 V N 4.097 123.963 119.914 -0.081 0.000 2.370 560 V HA 0.885 5.006 4.120 0.002 0.000 0.283 560 V C -0.052 175.960 176.094 -0.136 0.000 1.023 560 V CA -0.006 62.236 62.300 -0.097 0.000 0.857 560 V CB 1.317 33.111 31.823 -0.049 0.000 0.985 560 V HN 0.885 nan 8.190 nan 0.000 0.443 561 A N 4.738 127.515 122.820 -0.072 0.000 2.552 561 A HA 1.019 5.340 4.320 0.002 0.000 0.288 561 A C -0.227 177.410 177.584 0.090 0.000 1.193 561 A CA -0.093 51.921 52.037 -0.038 0.000 0.713 561 A CB 2.241 21.215 19.000 -0.044 0.000 1.305 561 A HN 1.258 nan 8.150 nan 0.000 0.424 562 T N -3.033 111.597 114.554 0.126 0.000 2.883 562 T HA 0.688 5.039 4.350 0.002 0.000 0.296 562 T C 0.913 175.673 174.700 0.099 0.000 1.117 562 T CA 0.545 62.744 62.100 0.165 0.000 1.006 562 T CB 0.928 69.962 68.868 0.276 0.000 1.191 562 T HN 2.622 nan 8.240 nan 0.000 0.508 563 G N 2.148 111.011 108.800 0.105 0.000 2.684 563 G HA2 -0.389 3.572 3.960 0.002 0.000 0.342 563 G HA3 -0.389 3.572 3.960 0.002 0.000 0.342 563 G C 1.392 176.311 174.900 0.033 0.000 1.316 563 G CA 2.255 47.399 45.100 0.073 0.000 0.994 563 G HN 2.123 nan 8.290 nan 0.000 0.541 564 S N -0.163 115.543 115.700 0.009 0.000 2.465 564 S HA -0.036 4.435 4.470 0.002 0.000 0.241 564 S C 1.736 176.304 174.600 -0.054 0.000 1.000 564 S CA 2.178 60.357 58.200 -0.034 0.000 0.964 564 S CB -0.065 63.106 63.200 -0.050 0.000 0.763 564 S HN 0.625 nan 8.310 nan 0.000 0.512 565 E N 0.785 120.968 120.200 -0.027 0.000 2.478 565 E HA 0.189 4.540 4.350 0.002 0.000 0.194 565 E C 1.742 178.339 176.600 -0.005 0.000 1.045 565 E CA 0.105 56.496 56.400 -0.016 0.000 0.868 565 E CB -0.193 29.500 29.700 -0.011 0.000 0.885 565 E HN 0.418 nan 8.360 nan 0.000 0.505 566 V N 0.667 120.578 119.914 -0.005 0.000 2.323 566 V HA -0.256 3.865 4.120 0.002 0.000 0.244 566 V C 2.271 178.357 176.094 -0.014 0.000 1.041 566 V CA 1.969 64.262 62.300 -0.012 0.000 1.025 566 V CB -0.736 31.084 31.823 -0.005 0.000 0.656 566 V HN 0.404 nan 8.190 nan 0.000 0.451 567 S N 0.613 116.304 115.700 -0.016 0.000 2.382 567 S HA -0.214 4.257 4.470 0.002 0.000 0.228 567 S C 1.971 176.560 174.600 -0.019 0.000 1.027 567 S CA 1.708 59.897 58.200 -0.019 0.000 0.991 567 S CB -0.705 62.477 63.200 -0.030 0.000 0.823 567 S HN 0.391 nan 8.310 nan 0.000 0.469 568 L N 2.095 123.305 121.223 -0.022 0.000 2.046 568 L HA 0.002 4.343 4.340 0.002 0.000 0.208 568 L C 2.386 179.267 176.870 0.017 0.000 1.077 568 L CA 1.883 56.721 54.840 -0.003 0.000 0.747 568 L CB -0.974 41.096 42.059 0.019 0.000 0.896 568 L HN 0.300 nan 8.230 nan 0.000 0.432 569 S N -1.421 114.287 115.700 0.014 0.000 2.406 569 S HA -0.100 4.371 4.470 0.002 0.000 0.228 569 S C 1.941 176.541 174.600 -0.001 0.000 1.020 569 S CA 1.150 59.356 58.200 0.010 0.000 0.965 569 S CB -0.264 62.933 63.200 -0.005 0.000 0.798 569 S HN 0.332 nan 8.310 nan 0.000 0.488 570 V N 2.105 122.015 119.914 -0.006 0.000 2.358 570 V HA -0.114 4.007 4.120 0.002 0.000 0.246 570 V C 2.476 178.569 176.094 -0.002 0.000 1.047 570 V CA 1.463 63.760 62.300 -0.005 0.000 1.035 570 V CB -0.487 31.334 31.823 -0.004 0.000 0.658 570 V HN 0.368 nan 8.190 nan 0.000 0.452 571 E N 0.380 120.580 120.200 -0.001 0.000 2.106 571 E HA -0.117 4.234 4.350 0.002 0.000 0.192 571 E C 2.347 178.949 176.600 0.002 0.000 0.984 571 E CA 1.387 57.787 56.400 -0.000 0.000 0.806 571 E CB -0.549 29.150 29.700 -0.002 0.000 0.750 571 E HN 0.563 nan 8.360 nan 0.000 0.458 572 A N 1.482 124.306 122.820 0.006 0.000 1.933 572 A HA -0.076 4.245 4.320 0.002 0.000 0.218 572 A C 2.407 179.989 177.584 -0.002 0.000 1.175 572 A CA 1.878 53.917 52.037 0.004 0.000 0.628 572 A CB -0.500 18.507 19.000 0.012 0.000 0.814 572 A HN 0.255 nan 8.150 nan 0.000 0.444 573 A N -0.155 122.664 122.820 -0.002 0.000 1.972 573 A HA -0.159 4.162 4.320 0.002 0.000 0.219 573 A C 2.094 179.676 177.584 -0.003 0.000 1.169 573 A CA 1.778 53.812 52.037 -0.004 0.000 0.635 573 A CB -0.379 18.618 19.000 -0.004 0.000 0.810 573 A HN 0.562 nan 8.150 nan 0.000 0.446 574 K N -0.948 119.451 120.400 -0.002 0.000 2.057 574 K HA -0.086 4.235 4.320 0.002 0.000 0.206 574 K C 2.099 178.697 176.600 -0.003 0.000 1.050 574 K CA 1.706 57.992 56.287 -0.001 0.000 0.935 574 K CB -0.400 32.100 32.500 0.000 0.000 0.715 574 K HN 0.453 nan 8.250 nan 0.000 0.439 575 T N 2.093 116.644 114.554 -0.004 0.000 2.746 575 T HA -0.102 4.248 4.350 0.002 0.000 0.267 575 T C 1.876 176.570 174.700 -0.009 0.000 1.039 575 T CA 1.072 63.168 62.100 -0.007 0.000 1.142 575 T CB -0.183 68.679 68.868 -0.010 0.000 0.866 575 T HN 0.101 nan 8.240 nan 0.000 0.444 576 L N 0.713 121.930 121.223 -0.010 0.000 2.046 576 L HA -0.066 4.275 4.340 0.002 0.000 0.208 576 L C 3.040 179.906 176.870 -0.007 0.000 1.077 576 L CA 1.150 55.984 54.840 -0.010 0.000 0.747 576 L CB -0.662 41.391 42.059 -0.009 0.000 0.896 576 L HN 0.239 nan 8.230 nan 0.000 0.432 577 A N 0.091 122.908 122.820 -0.004 0.000 1.933 577 A HA -0.154 4.167 4.320 0.002 0.000 0.218 577 A C 2.470 180.052 177.584 -0.003 0.000 1.175 577 A CA 1.590 53.626 52.037 -0.003 0.000 0.628 577 A CB -0.632 18.368 19.000 -0.001 0.000 0.814 577 A HN 0.400 nan 8.150 nan 0.000 0.444 578 A N -0.827 121.991 122.820 -0.004 0.000 2.121 578 A HA -0.056 4.265 4.320 0.002 0.000 0.218 578 A C 1.809 179.389 177.584 -0.006 0.000 1.154 578 A CA 1.440 53.474 52.037 -0.004 0.000 0.679 578 A CB -0.239 18.758 19.000 -0.005 0.000 0.795 578 A HN 0.478 nan 8.150 nan 0.000 0.458 579 K N -0.607 119.788 120.400 -0.007 0.000 2.440 579 K HA 0.091 4.412 4.320 0.002 0.000 0.206 579 K C 0.067 176.664 176.600 -0.006 0.000 1.025 579 K CA -0.147 56.135 56.287 -0.008 0.000 1.135 579 K CB 0.136 32.629 32.500 -0.011 0.000 0.856 579 K HN 0.413 nan 8.250 nan 0.000 0.502 580 N N 1.518 120.215 118.700 -0.004 0.000 2.754 580 N HA -0.194 4.546 4.740 0.002 0.000 0.248 580 N C -1.091 174.417 175.510 -0.003 0.000 1.093 580 N CA 0.707 53.755 53.050 -0.003 0.000 0.699 580 N CB -0.937 37.549 38.487 -0.003 0.000 1.016 580 N HN 0.274 nan 8.380 nan 0.000 0.552 581 I N 1.165 121.733 120.570 -0.003 0.000 2.406 581 I HA 0.233 4.404 4.170 0.002 0.000 0.290 581 I C 0.129 176.246 176.117 -0.001 0.000 0.999 581 I CA -0.706 60.593 61.300 -0.002 0.000 1.124 581 I CB 1.643 39.640 38.000 -0.004 0.000 1.289 581 I HN -0.138 nan 8.210 nan 0.000 0.441 582 K N 5.552 125.952 120.400 0.001 0.000 2.234 582 K HA 0.719 5.040 4.320 0.002 0.000 0.277 582 K C -0.596 176.004 176.600 0.001 0.000 1.038 582 K CA -0.423 55.864 56.287 0.001 0.000 0.888 582 K CB 1.777 34.278 32.500 0.002 0.000 1.091 582 K HN 0.654 nan 8.250 nan 0.000 0.467 583 A N 3.606 126.426 122.820 -0.001 0.000 2.319 583 A HA 0.379 4.700 4.320 0.002 0.000 0.310 583 A C -0.688 176.892 177.584 -0.008 0.000 1.152 583 A CA -0.806 51.229 52.037 -0.003 0.000 0.783 583 A CB 0.845 19.843 19.000 -0.004 0.000 1.184 583 A HN 0.815 nan 8.150 nan 0.000 0.474 584 R N 2.396 122.889 120.500 -0.011 0.000 2.349 584 R HA 0.568 4.909 4.340 0.002 0.000 0.299 584 R C -1.381 174.898 176.300 -0.034 0.000 1.027 584 R CA -0.223 55.865 56.100 -0.019 0.000 0.958 584 R CB 0.917 31.206 30.300 -0.019 0.000 1.047 584 R HN 0.437 nan 8.270 nan 0.000 0.468 585 V N 5.483 125.369 119.914 -0.047 0.000 2.370 585 V HA 0.314 4.435 4.120 0.002 0.000 0.283 585 V C -0.340 175.678 176.094 -0.127 0.000 1.023 585 V CA -0.699 61.558 62.300 -0.072 0.000 0.857 585 V CB 1.644 33.431 31.823 -0.059 0.000 0.985 585 V HN 0.530 nan 8.190 nan 0.000 0.443 586 V N 3.912 123.733 119.914 -0.155 0.000 2.459 586 V HA 0.486 4.607 4.120 0.002 0.000 0.295 586 V C 0.201 176.125 176.094 -0.283 0.000 1.029 586 V CA -0.237 61.915 62.300 -0.245 0.000 0.874 586 V CB 2.090 33.780 31.823 -0.221 0.000 0.985 586 V HN 0.860 nan 8.190 nan 0.000 0.438 587 S N 5.272 120.694 115.700 -0.463 0.000 2.437 587 S HA 0.632 5.103 4.470 0.002 0.000 0.305 587 S C -0.571 173.865 174.600 -0.273 0.000 1.109 587 S CA -0.577 57.411 58.200 -0.352 0.000 1.099 587 S CB 0.534 63.458 63.200 -0.461 0.000 1.004 587 S HN 0.626 nan 8.310 nan 0.000 0.475 588 L N 7.259 128.423 121.223 -0.097 0.000 2.581 588 L HA 0.320 4.661 4.340 0.002 0.000 0.241 588 L C -1.893 175.040 176.870 0.105 0.000 1.265 588 L CA -1.829 52.948 54.840 -0.105 0.000 0.954 588 L CB 1.247 43.191 42.059 -0.192 0.000 1.269 588 L HN 0.505 nan 8.230 nan 0.000 0.475 589 P HA -0.162 nan 4.420 nan 0.000 0.216 589 P C -0.066 177.271 177.300 0.061 0.000 1.150 589 P CA 1.393 64.658 63.100 0.274 0.000 0.843 589 P CB 0.220 32.245 31.700 0.542 0.000 0.787 590 D N -3.295 117.011 120.400 -0.156 0.000 2.764 590 D HA 0.140 4.781 4.640 0.002 0.000 0.227 590 D C 0.310 176.631 176.300 0.035 0.000 1.347 590 D CA -0.575 53.206 54.000 -0.364 0.000 0.953 590 D CB 0.217 40.158 40.800 -1.432 0.000 1.476 590 D HN -0.323 nan 8.370 nan 0.000 0.585 591 F N 2.382 122.274 119.950 -0.096 0.000 2.065 591 F HA -0.077 4.451 4.527 0.001 0.000 0.298 591 F C 2.046 177.927 175.800 0.135 0.000 1.112 591 F CA 0.871 58.932 58.000 0.102 0.000 1.212 591 F CB -0.931 38.120 39.000 0.084 0.000 0.975 591 F HN 0.518 nan 8.300 nan 0.000 0.476 592 F N 1.001 121.030 119.950 0.132 0.000 2.043 592 F HA -0.301 4.227 4.527 0.001 0.000 0.297 592 F C 2.507 178.331 175.800 0.039 0.000 1.121 592 F CA 2.514 60.546 58.000 0.053 0.000 1.199 592 F CB -0.964 38.023 39.000 -0.021 0.000 0.968 592 F HN -0.100 nan 8.300 nan 0.000 0.478 593 T N 0.661 115.267 114.554 0.086 0.000 2.746 593 T HA -0.225 4.126 4.350 0.002 0.000 0.267 593 T C 1.669 176.395 174.700 0.043 0.000 1.039 593 T CA 1.509 63.633 62.100 0.040 0.000 1.142 593 T CB -0.789 68.112 68.868 0.056 0.000 0.866 593 T HN 0.343 nan 8.240 nan 0.000 0.444 594 F N 2.712 122.628 119.950 -0.057 0.000 2.102 594 F HA -0.121 4.407 4.527 0.002 0.000 0.298 594 F C 1.815 177.597 175.800 -0.029 0.000 1.105 594 F CA 1.274 59.261 58.000 -0.020 0.000 1.239 594 F CB -0.512 38.427 39.000 -0.102 0.000 0.991 594 F HN 0.055 nan 8.300 nan 0.000 0.474 595 D N 0.184 120.532 120.400 -0.087 0.000 2.263 595 D HA -0.141 4.500 4.640 0.002 0.000 0.208 595 D C 2.036 178.178 176.300 -0.263 0.000 0.971 595 D CA 0.831 54.711 54.000 -0.201 0.000 0.867 595 D CB -0.239 40.503 40.800 -0.097 0.000 0.929 595 D HN 0.272 nan 8.370 nan 0.000 0.492 596 K N 0.460 120.690 120.400 -0.284 0.000 2.366 596 K HA 0.013 4.334 4.320 0.002 0.000 0.198 596 K C 0.882 177.384 176.600 -0.164 0.000 1.044 596 K CA 0.256 56.395 56.287 -0.247 0.000 0.973 596 K CB 0.055 32.398 32.500 -0.263 0.000 0.767 596 K HN 0.264 nan 8.250 nan 0.000 0.475 597 Q N 1.365 121.061 119.800 -0.173 0.000 2.454 597 Q HA 0.128 4.469 4.340 0.002 0.000 0.247 597 Q C -2.135 173.801 176.000 -0.108 0.000 1.028 597 Q CA -1.866 53.858 55.803 -0.130 0.000 0.910 597 Q CB -0.401 28.290 28.738 -0.078 0.000 1.276 597 Q HN 0.103 nan 8.270 nan 0.000 0.489 598 P HA -0.060 nan 4.420 nan 0.000 0.269 598 P C 0.763 178.044 177.300 -0.031 0.000 1.209 598 P CA -0.225 62.856 63.100 -0.031 0.000 0.776 598 P CB 0.689 32.389 31.700 -0.000 0.000 0.876 599 L N 3.510 124.700 121.223 -0.055 0.000 2.089 599 L HA -0.231 4.110 4.340 0.002 0.000 0.213 599 L C 2.296 179.141 176.870 -0.041 0.000 1.079 599 L CA 2.005 56.804 54.840 -0.069 0.000 0.758 599 L CB -1.182 40.844 42.059 -0.056 0.000 0.891 599 L HN 0.405 nan 8.230 nan 0.000 0.433 600 E N -1.766 118.432 120.200 -0.003 0.000 2.070 600 E HA -0.317 4.034 4.350 0.002 0.000 0.197 600 E C 2.071 178.691 176.600 0.032 0.000 1.004 600 E CA 1.964 58.374 56.400 0.016 0.000 0.805 600 E CB -0.457 29.265 29.700 0.036 0.000 0.744 600 E HN 0.662 nan 8.360 nan 0.000 0.451 601 Y N 1.414 121.686 120.300 -0.046 0.000 2.163 601 Y HA -0.155 4.396 4.550 0.002 0.000 0.288 601 Y C 2.179 178.066 175.900 -0.022 0.000 1.136 601 Y CA 1.562 59.648 58.100 -0.024 0.000 1.147 601 Y CB -0.022 38.419 38.460 -0.031 0.000 0.987 601 Y HN -0.169 nan 8.280 nan 0.000 0.509 602 R N -0.012 120.371 120.500 -0.195 0.000 2.091 602 R HA -0.189 4.152 4.340 0.002 0.000 0.238 602 R C 2.274 178.500 176.300 -0.124 0.000 1.136 602 R CA 1.935 57.846 56.100 -0.315 0.000 0.959 602 R CB -0.628 29.378 30.300 -0.491 0.000 0.856 602 R HN 0.398 nan 8.270 nan 0.000 0.437 603 L N 0.688 121.849 121.223 -0.104 0.000 2.201 603 L HA -0.125 4.216 4.340 0.002 0.000 0.212 603 L C 2.528 179.355 176.870 -0.072 0.000 1.105 603 L CA 1.143 55.949 54.840 -0.057 0.000 0.775 603 L CB -0.360 41.675 42.059 -0.040 0.000 0.913 603 L HN 0.303 nan 8.230 nan 0.000 0.440 604 S N -1.317 114.306 115.700 -0.129 0.000 2.428 604 S HA -0.077 4.394 4.470 0.002 0.000 0.230 604 S C 1.744 176.259 174.600 -0.141 0.000 1.014 604 S CA 0.769 58.896 58.200 -0.121 0.000 0.957 604 S CB -0.284 62.839 63.200 -0.129 0.000 0.784 604 S HN 0.178 nan 8.310 nan 0.000 0.499 605 V N 0.918 120.716 119.914 -0.193 0.000 2.599 605 V HA 0.307 4.428 4.120 0.002 0.000 0.245 605 V C 0.928 176.980 176.094 -0.071 0.000 1.046 605 V CA 0.871 63.087 62.300 -0.139 0.000 1.065 605 V CB -0.465 31.286 31.823 -0.121 0.000 0.703 605 V HN 0.475 nan 8.190 nan 0.000 0.464 606 L N 2.941 124.151 121.223 -0.021 0.000 2.495 606 L HA 0.382 4.723 4.340 0.002 0.000 0.248 606 L C -2.518 174.355 176.870 0.005 0.000 1.229 606 L CA -1.338 53.501 54.840 -0.002 0.000 0.942 606 L CB 1.397 43.476 42.059 0.034 0.000 1.242 606 L HN 0.165 nan 8.230 nan 0.000 0.484 607 P HA 0.186 nan 4.420 nan 0.000 0.279 607 P C -0.794 176.518 177.300 0.020 0.000 1.282 607 P CA -0.360 62.740 63.100 0.001 0.000 0.788 607 P CB 1.349 33.044 31.700 -0.008 0.000 1.139 608 D N -0.324 120.084 120.400 0.014 0.000 2.447 608 D HA 0.073 4.714 4.640 0.002 0.000 0.265 608 D C 0.726 177.030 176.300 0.006 0.000 1.250 608 D CA -0.052 53.960 54.000 0.020 0.000 1.046 608 D CB -0.276 40.529 40.800 0.007 0.000 1.095 608 D HN 0.393 nan 8.370 nan 0.000 0.555 609 N N -1.419 117.273 118.700 -0.014 0.000 2.741 609 N HA -0.179 4.562 4.740 0.002 0.000 0.250 609 N C -0.787 174.701 175.510 -0.037 0.000 1.115 609 N CA 0.472 53.502 53.050 -0.033 0.000 0.724 609 N CB -1.147 37.328 38.487 -0.019 0.000 1.090 609 N HN 0.246 nan 8.380 nan 0.000 0.558 610 V N -0.047 119.842 119.914 -0.041 0.000 2.852 610 V HA 0.430 4.551 4.120 0.002 0.000 0.300 610 V C -2.396 173.673 176.094 -0.041 0.000 1.205 610 V CA -1.372 60.909 62.300 -0.032 0.000 0.940 610 V CB 2.691 34.516 31.823 0.003 0.000 1.047 610 V HN -0.093 nan 8.190 nan 0.000 0.429 611 P HA 0.356 nan 4.420 nan 0.000 0.271 611 P C -0.847 176.542 177.300 0.148 0.000 1.216 611 P CA 0.124 63.175 63.100 -0.082 0.000 0.776 611 P CB 0.897 32.614 31.700 0.027 0.000 0.881 612 I N 3.604 124.404 120.570 0.384 0.000 2.418 612 I HA 0.432 4.603 4.170 0.002 0.000 0.287 612 I C 0.317 176.540 176.117 0.176 0.000 1.008 612 I CA -0.655 60.769 61.300 0.207 0.000 1.104 612 I CB 1.816 39.879 38.000 0.105 0.000 1.264 612 I HN 0.231 nan 8.210 nan 0.000 0.438 613 M N 6.343 125.997 119.600 0.089 0.000 2.253 613 M HA 0.437 4.918 4.480 0.002 0.000 0.314 613 M C -0.356 175.918 176.300 -0.042 0.000 1.019 613 M CA -0.398 54.933 55.300 0.051 0.000 0.932 613 M CB 1.706 34.334 32.600 0.047 0.000 1.606 613 M HN 0.685 nan 8.290 nan 0.000 0.430 614 S N 3.736 119.355 115.700 -0.135 0.000 2.610 614 S HA 0.731 5.202 4.470 0.002 0.000 0.273 614 S C -0.676 173.706 174.600 -0.364 0.000 1.274 614 S CA -0.711 57.225 58.200 -0.439 0.000 1.023 614 S CB 1.483 64.109 63.200 -0.955 0.000 0.962 614 S HN 0.571 nan 8.310 nan 0.000 0.523 615 V N 2.087 121.763 119.914 -0.397 0.000 2.488 615 V HA 0.649 4.770 4.120 0.002 0.000 0.293 615 V C -0.503 175.472 176.094 -0.199 0.000 1.027 615 V CA -0.366 61.845 62.300 -0.148 0.000 0.862 615 V CB 0.922 32.761 31.823 0.026 0.000 1.008 615 V HN 1.061 nan 8.190 nan 0.000 0.428 616 E N 3.120 123.205 120.200 -0.193 0.000 2.397 616 E HA 0.303 4.654 4.350 0.002 0.000 0.293 616 E C -0.358 176.053 176.600 -0.316 0.000 0.930 616 E CA -0.648 55.653 56.400 -0.165 0.000 0.793 616 E CB 2.456 32.164 29.700 0.013 0.000 1.259 616 E HN 0.573 nan 8.360 nan 0.000 0.406 617 V N 2.758 122.363 119.914 -0.514 0.000 3.297 617 V HA 0.283 4.404 4.120 0.002 0.000 0.357 617 V C -0.148 175.679 176.094 -0.444 0.000 1.238 617 V CA 0.391 62.221 62.300 -0.783 0.000 1.454 617 V CB -1.607 29.737 31.823 -0.798 0.000 1.159 617 V HN 0.419 nan 8.190 nan 0.000 0.435 618 L N 0.059 121.130 121.223 -0.253 0.000 2.357 618 L HA 0.887 5.228 4.340 0.002 0.000 0.244 618 L C 0.680 177.511 176.870 -0.065 0.000 1.115 618 L CA -0.429 54.319 54.840 -0.153 0.000 0.919 618 L CB 1.122 43.139 42.059 -0.071 0.000 1.532 618 L HN 0.147 nan 8.230 nan 0.000 0.416 619 A N -0.503 122.293 122.820 -0.040 0.000 2.555 619 A HA 0.306 4.627 4.320 0.002 0.000 0.233 619 A C 0.942 178.615 177.584 0.148 0.000 1.060 619 A CA 0.779 52.820 52.037 0.007 0.000 0.759 619 A CB -0.191 18.794 19.000 -0.026 0.000 0.995 619 A HN 0.863 nan 8.150 nan 0.000 0.506 620 T N -1.676 112.971 114.554 0.155 0.000 3.060 620 T HA -0.017 4.334 4.350 0.002 0.000 0.249 620 T C 1.522 176.388 174.700 0.276 0.000 1.079 620 T CA 0.944 63.216 62.100 0.287 0.000 1.013 620 T CB -0.781 68.186 68.868 0.166 0.000 0.975 620 T HN 1.041 nan 8.240 nan 0.000 0.518 621 T N 0.860 115.500 114.554 0.142 0.000 2.760 621 T HA -0.223 4.128 4.350 0.002 0.000 0.269 621 T C 2.069 176.809 174.700 0.066 0.000 1.047 621 T CA 1.459 63.606 62.100 0.079 0.000 1.139 621 T CB -1.522 67.357 68.868 0.019 0.000 0.855 621 T HN 0.789 nan 8.240 nan 0.000 0.471 622 C N -2.505 116.829 119.300 0.057 0.000 2.791 622 C HA 0.504 4.964 4.460 0.002 0.000 0.270 622 C C 1.908 176.855 174.990 -0.072 0.000 1.257 622 C CA -1.613 57.380 59.018 -0.042 0.000 1.699 622 C CB -2.192 25.462 27.740 -0.142 0.000 1.904 622 C HN 0.610 nan 8.230 nan 0.000 0.603 623 W N 1.699 123.065 121.300 0.110 0.000 3.047 623 W HA 0.278 4.939 4.660 0.002 0.000 0.250 623 W C 2.304 178.818 176.519 -0.007 0.000 1.314 623 W CA 0.554 57.964 57.345 0.109 0.000 1.540 623 W CB -0.252 29.294 29.460 0.144 0.000 1.127 623 W HN 0.457 nan 8.180 nan 0.000 0.679 624 G N 1.409 110.284 108.800 0.126 0.000 2.479 624 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 624 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 624 G C 1.523 176.381 174.900 -0.069 0.000 1.115 624 G CA 1.108 46.236 45.100 0.045 0.000 0.757 624 G HN 0.414 nan 8.290 nan 0.000 0.560 625 K N -1.077 119.185 120.400 -0.230 0.000 2.366 625 K HA 0.054 4.375 4.320 0.002 0.000 0.198 625 K C 1.213 177.584 176.600 -0.382 0.000 1.044 625 K CA 0.829 56.870 56.287 -0.410 0.000 0.973 625 K CB -0.116 31.973 32.500 -0.684 0.000 0.767 625 K HN 0.391 nan 8.250 nan 0.000 0.475 626 Y N 0.314 120.583 120.300 -0.053 0.000 2.512 626 Y HA 0.434 4.985 4.550 0.002 0.000 0.268 626 Y C 0.755 176.635 175.900 -0.034 0.000 1.102 626 Y CA -0.676 57.398 58.100 -0.042 0.000 1.261 626 Y CB 0.752 39.179 38.460 -0.056 0.000 1.250 626 Y HN 0.118 nan 8.280 nan 0.000 0.506 627 A N -0.968 121.950 122.820 0.164 0.000 2.423 627 A HA 0.584 4.905 4.320 0.002 0.000 0.304 627 A C -0.416 177.134 177.584 -0.056 0.000 1.104 627 A CA -0.477 51.580 52.037 0.033 0.000 0.757 627 A CB 0.598 19.688 19.000 0.149 0.000 1.313 627 A HN 0.347 nan 8.150 nan 0.000 0.423 628 H N -0.118 119.015 119.070 0.105 0.000 2.403 628 H HA 0.106 4.663 4.556 0.002 0.000 0.298 628 H C 0.179 175.617 175.328 0.184 0.000 1.059 628 H CA 1.363 57.487 56.048 0.127 0.000 1.363 628 H CB 0.297 30.087 29.762 0.046 0.000 1.410 628 H HN 0.477 nan 8.280 nan 0.000 0.528 629 Q N 0.035 119.993 119.800 0.264 0.000 2.423 629 Q HA 0.518 4.859 4.340 0.002 0.000 0.278 629 Q C -0.989 175.063 176.000 0.087 0.000 1.097 629 Q CA -0.598 55.294 55.803 0.148 0.000 0.809 629 Q CB 2.983 31.784 28.738 0.105 0.000 1.391 629 Q HN 0.051 nan 8.270 nan 0.000 0.428 630 S N 1.233 116.968 115.700 0.059 0.000 2.571 630 S HA 0.558 5.029 4.470 0.002 0.000 0.284 630 S C -1.364 173.296 174.600 0.101 0.000 1.128 630 S CA -0.562 57.654 58.200 0.026 0.000 0.970 630 S CB 1.005 64.231 63.200 0.044 0.000 1.039 630 S HN 0.463 nan 8.310 nan 0.000 0.485 631 F N 3.184 123.065 119.950 -0.114 0.000 2.332 631 F HA 0.776 5.304 4.527 0.002 0.000 0.368 631 F C 0.327 176.184 175.800 0.095 0.000 1.110 631 F CA -0.712 57.250 58.000 -0.064 0.000 1.087 631 F CB 0.286 39.200 39.000 -0.143 0.000 1.235 631 F HN 0.698 nan 8.300 nan 0.000 0.470 632 G N 5.403 114.299 108.800 0.160 0.000 2.846 632 G HA2 0.591 4.552 3.960 0.002 0.000 0.299 632 G HA3 0.591 4.552 3.960 0.002 0.000 0.299 632 G C -1.704 173.249 174.900 0.089 0.000 1.242 632 G CA -0.800 44.339 45.100 0.064 0.000 0.800 632 G HN 0.407 nan 8.290 nan 0.000 0.538 633 I N 1.018 121.546 120.570 -0.069 0.000 2.468 633 I HA 0.321 4.491 4.170 0.002 0.000 0.285 633 I C -1.142 174.905 176.117 -0.116 0.000 1.039 633 I CA -0.528 60.694 61.300 -0.130 0.000 1.074 633 I CB 2.356 40.082 38.000 -0.458 0.000 1.228 633 I HN 0.290 nan 8.210 nan 0.000 0.436 634 D N 6.785 127.155 120.400 -0.051 0.000 2.892 634 D HA 0.203 4.844 4.640 0.002 0.000 0.291 634 D C -0.109 176.122 176.300 -0.115 0.000 1.341 634 D CA -0.138 53.812 54.000 -0.083 0.000 0.844 634 D CB 0.590 41.373 40.800 -0.028 0.000 1.093 634 D HN 0.545 nan 8.370 nan 0.000 0.480 635 R N -1.843 118.572 120.500 -0.141 0.000 2.766 635 R HA 0.537 4.878 4.340 0.002 0.000 0.270 635 R C -0.913 175.272 176.300 -0.192 0.000 1.035 635 R CA -0.736 55.286 56.100 -0.129 0.000 0.911 635 R CB 0.267 30.634 30.300 0.112 0.000 1.243 635 R HN -0.317 nan 8.270 nan 0.000 0.460 636 F N 0.094 120.102 119.950 0.095 0.000 2.399 636 F HA 0.532 5.060 4.527 0.002 0.000 0.313 636 F C 1.827 177.718 175.800 0.152 0.000 1.202 636 F CA 1.037 59.080 58.000 0.071 0.000 1.192 636 F CB 0.551 39.589 39.000 0.062 0.000 1.256 636 F HN 0.782 nan 8.300 nan 0.000 0.558 637 G N -0.355 108.634 108.800 0.314 0.000 2.481 637 G HA2 0.541 4.502 3.960 0.002 0.000 0.251 637 G HA3 0.541 4.502 3.960 0.002 0.000 0.251 637 G C -1.348 173.724 174.900 0.286 0.000 1.492 637 G CA 0.098 45.364 45.100 0.276 0.000 1.060 637 G HN 0.921 nan 8.290 nan 0.000 0.553 638 A N -1.803 121.117 122.820 0.166 0.000 2.589 638 A HA 0.604 4.925 4.320 0.002 0.000 0.296 638 A C -0.408 177.158 177.584 -0.029 0.000 1.062 638 A CA -0.060 51.988 52.037 0.018 0.000 0.686 638 A CB 1.287 20.203 19.000 -0.141 0.000 1.282 638 A HN 1.252 nan 8.150 nan 0.000 0.404 639 S N 0.585 116.249 115.700 -0.060 0.000 2.416 639 S HA 0.657 5.128 4.470 0.002 0.000 0.287 639 S C 0.270 174.822 174.600 -0.079 0.000 1.139 639 S CA 0.590 58.753 58.200 -0.062 0.000 1.058 639 S CB -0.119 63.047 63.200 -0.056 0.000 0.967 639 S HN 2.233 nan 8.310 nan 0.000 0.495 640 G N 3.802 112.562 108.800 -0.066 0.000 2.451 640 G HA2 0.290 4.251 3.960 0.002 0.000 0.292 640 G HA3 0.290 4.251 3.960 0.002 0.000 0.292 640 G C -1.808 173.074 174.900 -0.030 0.000 1.427 640 G CA -1.028 44.037 45.100 -0.058 0.000 0.792 640 G HN 0.631 nan 8.290 nan 0.000 0.498 641 K N 0.670 121.064 120.400 -0.009 0.000 2.484 641 K HA 0.348 4.669 4.320 0.002 0.000 0.280 641 K C 1.592 178.217 176.600 0.042 0.000 1.013 641 K CA 0.408 56.705 56.287 0.018 0.000 1.029 641 K CB 1.428 33.946 32.500 0.030 0.000 0.902 641 K HN 0.656 nan 8.250 nan 0.000 0.481 642 A N 6.429 129.284 122.820 0.057 0.000 1.896 642 A HA -0.181 4.140 4.320 0.002 0.000 0.220 642 A C -0.584 177.158 177.584 0.263 0.000 1.206 642 A CA 1.624 53.723 52.037 0.104 0.000 0.647 642 A CB -1.348 17.749 19.000 0.163 0.000 0.828 642 A HN 0.652 nan 8.150 nan 0.000 0.455 643 P HA -0.143 nan 4.420 nan 0.000 0.216 643 P C 1.156 178.611 177.300 0.258 0.000 1.150 643 P CA 1.592 64.861 63.100 0.281 0.000 0.837 643 P CB -0.088 31.703 31.700 0.153 0.000 0.786 644 E N -0.849 119.450 120.200 0.166 0.000 2.106 644 E HA -0.095 4.256 4.350 0.002 0.000 0.192 644 E C 1.910 178.609 176.600 0.165 0.000 0.984 644 E CA 0.844 57.326 56.400 0.136 0.000 0.806 644 E CB -0.453 29.287 29.700 0.066 0.000 0.750 644 E HN 0.050 nan 8.360 nan 0.000 0.458 645 V N 0.667 120.658 119.914 0.129 0.000 2.307 645 V HA -0.229 3.892 4.120 0.002 0.000 0.245 645 V C 1.877 178.153 176.094 0.304 0.000 1.045 645 V CA 1.550 63.932 62.300 0.136 0.000 1.024 645 V CB -0.528 31.297 31.823 0.003 0.000 0.651 645 V HN 0.182 nan 8.190 nan 0.000 0.449 646 F N 0.859 120.977 119.950 0.281 0.000 2.126 646 F HA -0.181 4.347 4.527 0.002 0.000 0.299 646 F C 2.391 178.408 175.800 0.362 0.000 1.096 646 F CA 1.771 59.959 58.000 0.313 0.000 1.255 646 F CB -0.528 38.585 39.000 0.189 0.000 0.997 646 F HN 0.076 nan 8.300 nan 0.000 0.479 647 K N -0.884 119.782 120.400 0.444 0.000 2.097 647 K HA -0.196 4.125 4.320 0.002 0.000 0.205 647 K C 2.027 178.777 176.600 0.251 0.000 1.050 647 K CA 1.507 57.975 56.287 0.301 0.000 0.938 647 K CB -0.633 31.995 32.500 0.212 0.000 0.718 647 K HN 0.193 nan 8.250 nan 0.000 0.442 648 F N 0.917 120.910 119.950 0.073 0.000 2.126 648 F HA -0.181 4.347 4.527 0.002 0.000 0.299 648 F C 1.374 177.085 175.800 -0.149 0.000 1.096 648 F CA 1.428 59.361 58.000 -0.111 0.000 1.255 648 F CB -0.127 38.703 39.000 -0.284 0.000 0.997 648 F HN -0.115 nan 8.300 nan 0.000 0.479 649 F N 0.516 120.575 119.950 0.180 0.000 2.797 649 F HA 0.290 4.818 4.527 0.002 0.000 0.302 649 F C 1.900 177.839 175.800 0.233 0.000 1.130 649 F CA 0.598 58.703 58.000 0.175 0.000 1.387 649 F CB -0.372 38.852 39.000 0.373 0.000 1.107 649 F HN 0.144 nan 8.300 nan 0.000 0.577 650 G N -0.137 108.838 108.800 0.291 0.000 2.148 650 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 650 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 650 G C 0.151 175.168 174.900 0.195 0.000 0.981 650 G CA -0.409 44.804 45.100 0.189 0.000 0.670 650 G HN 0.245 nan 8.290 nan 0.000 0.528 651 F N 2.692 122.848 119.950 0.344 0.000 2.605 651 F HA 0.495 5.023 4.527 0.002 0.000 0.352 651 F C 1.244 177.148 175.800 0.173 0.000 1.236 651 F CA 0.602 58.756 58.000 0.257 0.000 1.267 651 F CB 0.419 39.531 39.000 0.186 0.000 1.632 651 F HN 0.268 nan 8.300 nan 0.000 0.639 652 T N -1.248 113.429 114.554 0.206 0.000 2.901 652 T HA 0.412 4.763 4.350 0.002 0.000 0.293 652 T C -2.253 172.494 174.700 0.079 0.000 1.084 652 T CA -2.359 59.812 62.100 0.118 0.000 1.008 652 T CB 2.262 71.184 68.868 0.089 0.000 1.170 652 T HN -0.114 nan 8.240 nan 0.000 0.509 653 P HA -0.085 nan 4.420 nan 0.000 0.216 653 P C 1.119 178.425 177.300 0.011 0.000 1.153 653 P CA 1.206 64.323 63.100 0.027 0.000 0.858 653 P CB 0.078 31.786 31.700 0.013 0.000 0.789 654 E N -0.791 119.411 120.200 0.003 0.000 2.110 654 E HA -0.093 4.258 4.350 0.002 0.000 0.193 654 E C 2.281 178.851 176.600 -0.049 0.000 0.988 654 E CA 1.560 57.949 56.400 -0.020 0.000 0.804 654 E CB -1.505 28.186 29.700 -0.016 0.000 0.745 654 E HN 0.225 nan 8.360 nan 0.000 0.458 655 G N 0.313 109.089 108.800 -0.040 0.000 2.422 655 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 655 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 655 G C 1.719 176.496 174.900 -0.205 0.000 1.146 655 G CA 0.900 45.931 45.100 -0.115 0.000 0.769 655 G HN 0.200 nan 8.290 nan 0.000 0.547 656 V N 1.451 121.330 119.914 -0.058 0.000 2.307 656 V HA -0.074 4.047 4.120 0.002 0.000 0.245 656 V C 3.313 179.352 176.094 -0.092 0.000 1.045 656 V CA 1.904 64.183 62.300 -0.036 0.000 1.024 656 V CB -0.809 31.068 31.823 0.090 0.000 0.651 656 V HN 0.461 nan 8.190 nan 0.000 0.449 657 A N -0.319 122.464 122.820 -0.063 0.000 1.908 657 A HA -0.298 4.023 4.320 0.002 0.000 0.218 657 A C 2.284 179.814 177.584 -0.089 0.000 1.181 657 A CA 2.153 54.155 52.037 -0.059 0.000 0.627 657 A CB -0.561 18.415 19.000 -0.039 0.000 0.818 657 A HN 0.627 nan 8.150 nan 0.000 0.445 658 E N -0.331 119.797 120.200 -0.120 0.000 2.058 658 E HA -0.227 4.123 4.350 0.002 0.000 0.194 658 E C 2.245 178.741 176.600 -0.173 0.000 0.997 658 E CA 1.264 57.582 56.400 -0.136 0.000 0.801 658 E CB -0.107 29.503 29.700 -0.151 0.000 0.746 658 E HN 0.607 nan 8.360 nan 0.000 0.450 659 R N -0.127 120.216 120.500 -0.262 0.000 2.148 659 R HA -0.061 4.279 4.340 0.002 0.000 0.227 659 R C 2.338 178.535 176.300 -0.172 0.000 1.103 659 R CA 0.864 56.786 56.100 -0.295 0.000 0.983 659 R CB -0.189 29.792 30.300 -0.532 0.000 0.874 659 R HN 0.163 nan 8.270 nan 0.000 0.451 660 A N 1.106 123.853 122.820 -0.121 0.000 1.898 660 A HA -0.194 4.127 4.320 0.002 0.000 0.216 660 A C 2.023 179.586 177.584 -0.034 0.000 1.181 660 A CA 1.083 53.089 52.037 -0.052 0.000 0.620 660 A CB -0.305 18.675 19.000 -0.034 0.000 0.819 660 A HN 0.291 nan 8.150 nan 0.000 0.442 661 Q N -0.512 119.257 119.800 -0.051 0.000 2.084 661 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 661 Q C 1.927 177.908 176.000 -0.032 0.000 0.978 661 Q CA 1.345 57.127 55.803 -0.035 0.000 0.844 661 Q CB -0.140 28.571 28.738 -0.045 0.000 0.898 661 Q HN 0.416 nan 8.270 nan 0.000 0.426 662 K N -0.073 120.287 120.400 -0.066 0.000 2.097 662 K HA -0.077 4.244 4.320 0.002 0.000 0.206 662 K C 2.074 178.652 176.600 -0.037 0.000 1.049 662 K CA 1.317 57.563 56.287 -0.069 0.000 0.933 662 K CB -0.555 31.867 32.500 -0.131 0.000 0.717 662 K HN 0.203 nan 8.250 nan 0.000 0.442 663 T N 2.018 116.553 114.554 -0.030 0.000 2.777 663 T HA -0.018 4.333 4.350 0.002 0.000 0.266 663 T C 2.092 176.888 174.700 0.160 0.000 1.040 663 T CA 0.883 63.012 62.100 0.048 0.000 1.141 663 T CB -0.141 68.781 68.868 0.089 0.000 0.868 663 T HN 0.108 nan 8.240 nan 0.000 0.444 664 I N 1.402 122.036 120.570 0.107 0.000 2.127 664 I HA -0.211 3.960 4.170 0.002 0.000 0.241 664 I C 2.936 179.106 176.117 0.089 0.000 1.075 664 I CA 1.293 62.657 61.300 0.107 0.000 1.334 664 I CB -0.484 37.547 38.000 0.052 0.000 1.040 664 I HN 0.196 nan 8.210 nan 0.000 0.405 665 A N 0.345 123.196 122.820 0.052 0.000 1.933 665 A HA -0.257 4.064 4.320 0.002 0.000 0.218 665 A C 2.221 179.819 177.584 0.023 0.000 1.175 665 A CA 1.351 53.405 52.037 0.028 0.000 0.628 665 A CB -0.970 18.037 19.000 0.013 0.000 0.814 665 A HN 0.465 nan 8.150 nan 0.000 0.444 666 F N -0.925 118.927 119.950 -0.164 0.000 2.171 666 F HA -0.152 4.376 4.527 0.002 0.000 0.300 666 F C 1.542 177.126 175.800 -0.361 0.000 1.090 666 F CA 1.470 59.282 58.000 -0.314 0.000 1.293 666 F CB -0.104 38.602 39.000 -0.490 0.000 1.013 666 F HN 0.306 nan 8.300 nan 0.000 0.486 667 Y N 0.031 120.321 120.300 -0.015 0.000 2.458 667 Y HA 0.224 4.775 4.550 0.002 0.000 0.256 667 Y C 0.629 176.464 175.900 -0.108 0.000 1.159 667 Y CA -0.688 57.337 58.100 -0.124 0.000 1.261 667 Y CB -0.520 37.904 38.460 -0.060 0.000 1.119 667 Y HN -0.361 nan 8.280 nan 0.000 0.524 668 K N 0.922 121.344 120.400 0.037 0.000 2.491 668 K HA 0.061 4.382 4.320 0.002 0.000 0.279 668 K C 1.288 177.879 176.600 -0.015 0.000 1.026 668 K CA 1.150 57.444 56.287 0.010 0.000 1.070 668 K CB -0.036 32.460 32.500 -0.007 0.000 0.887 668 K HN 0.586 nan 8.250 nan 0.000 0.481 669 G N 2.955 111.749 108.800 -0.010 0.000 2.199 669 G HA2 -0.215 3.746 3.960 0.002 0.000 0.254 669 G HA3 -0.215 3.746 3.960 0.002 0.000 0.254 669 G C -0.066 174.820 174.900 -0.023 0.000 0.982 669 G CA 0.135 45.223 45.100 -0.021 0.000 0.632 669 G HN 0.606 nan 8.290 nan 0.000 0.529 670 D N 0.181 120.572 120.400 -0.014 0.000 2.294 670 D HA 0.445 5.086 4.640 0.002 0.000 0.250 670 D C 0.304 176.580 176.300 -0.040 0.000 1.058 670 D CA -0.264 53.725 54.000 -0.018 0.000 0.950 670 D CB 1.232 42.044 40.800 0.020 0.000 1.158 670 D HN 0.316 nan 8.370 nan 0.000 0.453 671 K N 1.909 122.282 120.400 -0.045 0.000 2.262 671 K HA 0.316 4.637 4.320 0.002 0.000 0.282 671 K C -0.858 175.689 176.600 -0.089 0.000 1.066 671 K CA -0.416 55.839 56.287 -0.053 0.000 0.901 671 K CB 0.300 32.782 32.500 -0.031 0.000 1.089 671 K HN 0.346 nan 8.250 nan 0.000 0.476 672 L N 6.133 127.279 121.223 -0.129 0.000 2.309 672 L HA 0.484 4.825 4.340 0.002 0.000 0.282 672 L C -0.104 176.736 176.870 -0.051 0.000 1.036 672 L CA -0.958 53.766 54.840 -0.193 0.000 0.806 672 L CB 1.408 43.225 42.059 -0.402 0.000 1.220 672 L HN 0.582 nan 8.230 nan 0.000 0.429 673 I N 1.379 121.968 120.570 0.032 0.000 2.441 673 I HA 0.191 4.362 4.170 0.002 0.000 0.295 673 I C 0.465 176.664 176.117 0.137 0.000 0.994 673 I CA -0.407 60.931 61.300 0.064 0.000 1.144 673 I CB 2.086 40.110 38.000 0.039 0.000 1.314 673 I HN 0.542 nan 8.210 nan 0.000 0.445 674 S N 5.985 121.725 115.700 0.066 0.000 2.552 674 S HA 0.124 4.595 4.470 0.002 0.000 0.289 674 S C -1.610 172.974 174.600 -0.026 0.000 1.304 674 S CA -0.790 57.425 58.200 0.025 0.000 1.063 674 S CB 0.697 63.904 63.200 0.012 0.000 0.848 674 S HN 0.369 nan 8.310 nan 0.000 0.499 675 P HA -0.010 nan 4.420 nan 0.000 0.228 675 P C 1.010 178.275 177.300 -0.058 0.000 1.151 675 P CA 0.784 63.818 63.100 -0.110 0.000 0.770 675 P CB 0.080 31.678 31.700 -0.170 0.000 0.786 676 L N -1.209 120.004 121.223 -0.017 0.000 2.217 676 L HA -0.073 4.268 4.340 0.002 0.000 0.211 676 L C 1.011 177.851 176.870 -0.050 0.000 1.107 676 L CA 0.876 55.710 54.840 -0.009 0.000 0.783 676 L CB -0.579 41.495 42.059 0.026 0.000 0.919 676 L HN -0.040 nan 8.230 nan 0.000 0.442 677 K N 1.811 122.183 120.400 -0.047 0.000 2.412 677 K HA 0.108 4.428 4.320 0.002 0.000 0.284 677 K C -0.359 176.184 176.600 -0.095 0.000 1.046 677 K CA 0.021 56.273 56.287 -0.059 0.000 0.999 677 K CB 0.562 33.041 32.500 -0.036 0.000 0.941 677 K HN -0.100 nan 8.250 nan 0.000 0.474 678 K N 1.196 121.520 120.400 -0.127 0.000 2.156 678 K HA 0.296 4.616 4.320 0.002 0.000 0.250 678 K C 0.412 176.896 176.600 -0.194 0.000 0.955 678 K CA -0.557 55.598 56.287 -0.219 0.000 0.855 678 K CB 1.828 34.158 32.500 -0.284 0.000 1.101 678 K HN 0.599 nan 8.250 nan 0.000 0.434 679 A N 1.356 124.012 122.820 -0.273 0.000 2.195 679 A HA 0.242 4.563 4.320 0.002 0.000 0.210 679 A C 0.081 177.699 177.584 0.057 0.000 1.165 679 A CA 0.620 52.612 52.037 -0.075 0.000 0.806 679 A CB -0.444 18.586 19.000 0.050 0.000 0.847 679 A HN 0.624 nan 8.150 nan 0.000 0.482 680 F N 0.000 119.948 119.950 -0.004 0.000 2.286 680 F HA 0.000 4.528 4.527 0.001 0.000 0.279 680 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 680 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 680 F HN 0.000 nan 8.300 nan 0.000 0.574