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 1xc1_1_C DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.006 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N -1.830 118.729 120.570 -0.018 0.000 2.647 2 I HA 0.597 4.767 4.170 0.001 0.000 0.295 2 I C -0.890 175.198 176.117 -0.049 0.000 1.078 2 I CA -0.451 60.825 61.300 -0.040 0.000 1.048 2 I CB 2.489 40.432 38.000 -0.095 0.000 1.239 2 I HN 0.034 nan 8.210 nan 0.000 0.421 3 T N 5.135 119.690 114.554 0.001 0.000 3.029 3 T HA 0.387 4.738 4.350 0.001 0.000 0.346 3 T C -0.078 174.698 174.700 0.128 0.000 1.211 3 T CA -0.294 61.842 62.100 0.060 0.000 1.009 3 T CB 0.588 69.517 68.868 0.102 0.000 1.084 3 T HN 0.394 nan 8.240 nan 0.000 0.536 4 V N 4.269 124.246 119.914 0.105 0.000 2.530 4 V HA 0.229 4.349 4.120 0.001 0.000 0.282 4 V C -0.344 175.998 176.094 0.414 0.000 1.048 4 V CA -0.720 61.706 62.300 0.209 0.000 0.997 4 V CB 0.202 32.078 31.823 0.089 0.000 0.987 4 V HN 0.626 nan 8.190 nan 0.000 0.477 5 Y N 3.740 124.181 120.300 0.235 0.000 2.425 5 Y HA 0.321 4.872 4.550 0.001 0.000 0.347 5 Y C 0.498 176.586 175.900 0.314 0.000 0.976 5 Y CA -0.973 57.315 58.100 0.313 0.000 1.190 5 Y CB 0.623 39.344 38.460 0.435 0.000 1.136 5 Y HN 0.686 nan 8.280 nan 0.000 0.517 6 N N 1.360 120.230 118.700 0.283 0.000 2.425 6 N HA 0.413 5.154 4.740 0.001 0.000 0.268 6 N C 0.625 176.186 175.510 0.085 0.000 0.991 6 N CA -0.105 53.050 53.050 0.175 0.000 0.931 6 N CB 1.182 39.781 38.487 0.186 0.000 1.130 6 N HN 0.739 nan 8.380 nan 0.000 0.493 7 G N 1.716 110.484 108.800 -0.052 0.000 3.192 7 G HA2 0.021 3.981 3.960 0.001 0.000 0.239 7 G HA3 0.021 3.981 3.960 0.001 0.000 0.239 7 G C 0.314 175.146 174.900 -0.112 0.000 1.084 7 G CA -0.020 45.049 45.100 -0.052 0.000 0.784 7 G HN 0.520 nan 8.290 nan 0.000 0.540 8 Q N 0.253 119.968 119.800 -0.141 0.000 2.256 8 Q HA 0.304 4.644 4.340 0.001 0.000 0.232 8 Q C 0.108 176.126 176.000 0.030 0.000 0.965 8 Q CA -0.696 55.017 55.803 -0.151 0.000 0.908 8 Q CB 0.415 28.980 28.738 -0.289 0.000 1.209 8 Q HN 0.495 nan 8.270 nan 0.000 0.489 9 H N 2.882 121.896 119.070 -0.092 0.000 3.034 9 H HA -0.063 4.493 4.556 0.000 0.000 0.324 9 H C 0.581 175.909 175.328 -0.000 0.000 1.015 9 H CA -0.231 55.780 56.048 -0.062 0.000 1.429 9 H CB 0.831 30.530 29.762 -0.104 0.000 1.429 9 H HN 0.590 nan 8.280 nan 0.000 0.585 10 K N 4.081 124.602 120.400 0.201 0.000 2.052 10 K HA -0.314 4.007 4.320 0.001 0.000 0.215 10 K C 1.860 178.379 176.600 -0.134 0.000 1.053 10 K CA 2.135 58.442 56.287 0.033 0.000 0.934 10 K CB -0.419 32.125 32.500 0.073 0.000 0.717 10 K HN 0.787 nan 8.250 nan 0.000 0.450 11 E N 0.579 120.500 120.200 -0.465 0.000 2.023 11 E HA -0.207 4.143 4.350 0.001 0.000 0.196 11 E C 2.009 178.481 176.600 -0.213 0.000 1.003 11 E CA 1.440 57.602 56.400 -0.396 0.000 0.809 11 E CB -0.138 29.199 29.700 -0.604 0.000 0.755 11 E HN 0.305 nan 8.360 nan 0.000 0.449 12 A N 0.984 123.669 122.820 -0.224 0.000 1.978 12 A HA -0.117 4.203 4.320 0.001 0.000 0.220 12 A C 2.378 180.022 177.584 0.101 0.000 1.170 12 A CA 1.921 53.951 52.037 -0.011 0.000 0.636 12 A CB -0.785 18.236 19.000 0.034 0.000 0.810 12 A HN 0.467 nan 8.150 nan 0.000 0.448 13 A N -1.060 121.831 122.820 0.117 0.000 1.930 13 A HA -0.149 4.171 4.320 0.001 0.000 0.217 13 A C 2.112 179.757 177.584 0.101 0.000 1.175 13 A CA 1.542 53.693 52.037 0.190 0.000 0.627 13 A CB -0.395 18.721 19.000 0.193 0.000 0.815 13 A HN 0.505 nan 8.150 nan 0.000 0.443 14 Q N -0.196 119.633 119.800 0.049 0.000 2.079 14 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 14 Q C 2.443 178.477 176.000 0.056 0.000 0.974 14 Q CA 1.522 57.346 55.803 0.035 0.000 0.840 14 Q CB -0.896 27.845 28.738 0.006 0.000 0.898 14 Q HN 0.634 nan 8.270 nan 0.000 0.430 15 A N 1.355 124.211 122.820 0.060 0.000 1.849 15 A HA -0.193 4.128 4.320 0.001 0.000 0.217 15 A C 2.384 180.053 177.584 0.142 0.000 1.202 15 A CA 2.727 54.814 52.037 0.084 0.000 0.629 15 A CB -1.207 17.838 19.000 0.074 0.000 0.834 15 A HN 0.299 nan 8.150 nan 0.000 0.447 16 V N -2.089 117.927 119.914 0.170 0.000 2.407 16 V HA -0.073 4.047 4.120 0.001 0.000 0.248 16 V C 2.547 178.834 176.094 0.322 0.000 1.055 16 V CA 1.835 64.299 62.300 0.273 0.000 1.049 16 V CB -1.812 30.106 31.823 0.158 0.000 0.662 16 V HN 0.620 nan 8.190 nan 0.000 0.455 17 A N 1.516 124.458 122.820 0.203 0.000 1.834 17 A HA -0.275 4.045 4.320 0.001 0.000 0.216 17 A C 1.867 179.538 177.584 0.145 0.000 1.203 17 A CA 2.428 54.557 52.037 0.153 0.000 0.621 17 A CB -1.278 17.750 19.000 0.048 0.000 0.841 17 A HN 0.561 nan 8.150 nan 0.000 0.446 18 D N 0.061 120.513 120.400 0.086 0.000 2.133 18 D HA -0.115 4.525 4.640 0.001 0.000 0.192 18 D C 2.125 178.448 176.300 0.040 0.000 1.001 18 D CA 1.927 55.953 54.000 0.043 0.000 0.844 18 D CB -0.442 40.380 40.800 0.036 0.000 0.944 18 D HN 0.470 nan 8.370 nan 0.000 0.447 19 A N -0.123 122.765 122.820 0.114 0.000 1.978 19 A HA -0.183 4.137 4.320 0.001 0.000 0.220 19 A C 2.033 179.596 177.584 -0.034 0.000 1.170 19 A CA 1.249 53.381 52.037 0.159 0.000 0.636 19 A CB -0.902 18.319 19.000 0.369 0.000 0.810 19 A HN 0.316 nan 8.150 nan 0.000 0.448 20 F N 1.274 120.969 119.950 -0.425 0.000 2.098 20 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 20 F C 2.302 177.843 175.800 -0.432 0.000 1.107 20 F CA 2.200 59.654 58.000 -0.911 0.000 1.234 20 F CB -0.911 37.732 39.000 -0.596 0.000 1.002 20 F HN 0.164 nan 8.300 nan 0.000 0.472 21 T N 1.519 115.856 114.554 -0.362 0.000 2.918 21 T HA -0.174 4.176 4.350 0.001 0.000 0.271 21 T C 1.916 176.422 174.700 -0.323 0.000 1.104 21 T CA 1.344 63.212 62.100 -0.386 0.000 1.114 21 T CB -0.306 68.471 68.868 -0.152 0.000 0.855 21 T HN 0.320 nan 8.240 nan 0.000 0.518 22 R N 0.856 121.202 120.500 -0.257 0.000 2.043 22 R HA 0.276 4.616 4.340 0.001 0.000 0.221 22 R C 2.998 179.188 176.300 -0.183 0.000 1.196 22 R CA 0.911 56.911 56.100 -0.165 0.000 0.949 22 R CB -0.798 29.455 30.300 -0.078 0.000 0.838 22 R HN 0.306 nan 8.270 nan 0.000 0.446 23 A N 0.974 123.698 122.820 -0.160 0.000 1.971 23 A HA -0.256 4.064 4.320 0.001 0.000 0.222 23 A C 2.250 179.736 177.584 -0.163 0.000 1.182 23 A CA 2.679 54.653 52.037 -0.105 0.000 0.649 23 A CB -0.988 18.016 19.000 0.006 0.000 0.818 23 A HN 0.648 nan 8.150 nan 0.000 0.458 24 T N -5.913 108.443 114.554 -0.330 0.000 3.004 24 T HA 0.436 4.786 4.350 0.001 0.000 0.243 24 T C 1.645 176.167 174.700 -0.297 0.000 1.020 24 T CA 1.301 63.201 62.100 -0.334 0.000 1.145 24 T CB 0.140 68.677 68.868 -0.552 0.000 0.876 24 T HN 1.755 nan 8.240 nan 0.000 0.449 25 G N 1.002 109.581 108.800 -0.370 0.000 2.238 25 G HA2 -0.111 3.849 3.960 0.001 0.000 0.217 25 G HA3 -0.111 3.849 3.960 0.001 0.000 0.217 25 G C -0.020 174.726 174.900 -0.255 0.000 0.996 25 G CA -0.111 44.838 45.100 -0.252 0.000 0.632 25 G HN 0.518 nan 8.290 nan 0.000 0.503 26 I N 2.101 122.456 120.570 -0.358 0.000 2.575 26 I HA 0.319 4.489 4.170 0.001 0.000 0.285 26 I C 0.809 176.808 176.117 -0.196 0.000 1.085 26 I CA -0.536 60.622 61.300 -0.236 0.000 1.403 26 I CB 1.103 39.011 38.000 -0.154 0.000 1.409 26 I HN 0.066 nan 8.210 nan 0.000 0.557 27 K N 5.147 125.495 120.400 -0.087 0.000 2.117 27 K HA 0.662 4.982 4.320 0.001 0.000 0.240 27 K C -0.711 175.875 176.600 -0.024 0.000 1.031 27 K CA -0.615 55.638 56.287 -0.055 0.000 0.909 27 K CB 0.908 33.381 32.500 -0.045 0.000 1.097 27 K HN 0.311 nan 8.250 nan 0.000 0.492 28 V N -0.022 119.865 119.914 -0.045 0.000 2.777 28 V HA 0.312 4.432 4.120 0.001 0.000 0.306 28 V C -0.558 175.495 176.094 -0.068 0.000 1.112 28 V CA -1.091 61.148 62.300 -0.101 0.000 0.917 28 V CB 2.091 33.783 31.823 -0.218 0.000 1.018 28 V HN 0.694 nan 8.190 nan 0.000 0.426 29 K N 3.766 124.135 120.400 -0.052 0.000 2.164 29 K HA 0.760 5.081 4.320 0.001 0.000 0.258 29 K C -1.567 175.040 176.600 0.012 0.000 0.951 29 K CA -0.716 55.566 56.287 -0.009 0.000 0.844 29 K CB 1.667 34.176 32.500 0.016 0.000 1.099 29 K HN 0.681 nan 8.250 nan 0.000 0.435 30 L N 4.301 125.537 121.223 0.021 0.000 2.298 30 L HA 0.267 4.607 4.340 0.001 0.000 0.284 30 L C -0.262 176.623 176.870 0.024 0.000 1.013 30 L CA -0.734 54.130 54.840 0.041 0.000 0.824 30 L CB 1.460 43.541 42.059 0.038 0.000 1.221 30 L HN 0.677 nan 8.230 nan 0.000 0.418 31 N N 2.876 121.585 118.700 0.016 0.000 2.801 31 N HA 0.161 4.902 4.740 0.001 0.000 0.235 31 N C -0.986 174.463 175.510 -0.100 0.000 1.069 31 N CA -0.208 52.767 53.050 -0.125 0.000 0.946 31 N CB 1.019 39.257 38.487 -0.416 0.000 1.212 31 N HN 0.416 nan 8.380 nan 0.000 0.509 32 S N 1.405 117.082 115.700 -0.038 0.000 2.562 32 S HA 0.837 5.308 4.470 0.001 0.000 0.275 32 S C -0.114 174.479 174.600 -0.013 0.000 1.281 32 S CA -0.420 57.782 58.200 0.004 0.000 1.045 32 S CB 1.442 64.661 63.200 0.032 0.000 0.962 32 S HN 0.856 nan 8.310 nan 0.000 0.503 33 A N 2.775 125.604 122.820 0.016 0.000 2.361 33 A HA 0.472 4.792 4.320 0.001 0.000 0.297 33 A C -1.703 175.908 177.584 0.046 0.000 1.036 33 A CA -1.015 51.033 52.037 0.017 0.000 0.589 33 A CB 0.574 19.569 19.000 -0.008 0.000 1.418 33 A HN 0.602 nan 8.150 nan 0.000 0.539 34 K N 0.477 120.904 120.400 0.045 0.000 2.350 34 K HA 0.340 4.661 4.320 0.001 0.000 0.279 34 K C 1.466 178.131 176.600 0.108 0.000 1.027 34 K CA 0.390 56.709 56.287 0.054 0.000 0.969 34 K CB 0.878 33.402 32.500 0.040 0.000 0.954 34 K HN 0.942 nan 8.250 nan 0.000 0.474 35 G N 2.567 111.437 108.800 0.117 0.000 2.507 35 G HA2 -0.328 3.633 3.960 0.001 0.000 0.221 35 G HA3 -0.328 3.633 3.960 0.001 0.000 0.221 35 G C 1.136 176.186 174.900 0.251 0.000 1.119 35 G CA 0.898 46.149 45.100 0.252 0.000 0.751 35 G HN 0.782 nan 8.290 nan 0.000 0.574 36 D N -0.326 120.149 120.400 0.124 0.000 2.097 36 D HA -0.092 4.548 4.640 0.001 0.000 0.197 36 D C 2.465 178.800 176.300 0.058 0.000 0.984 36 D CA 0.874 54.921 54.000 0.078 0.000 0.826 36 D CB -0.073 40.757 40.800 0.050 0.000 0.973 36 D HN 0.251 nan 8.370 nan 0.000 0.460 37 Q N 0.295 120.130 119.800 0.058 0.000 2.020 37 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 37 Q C 2.707 178.727 176.000 0.033 0.000 0.982 37 Q CA 0.591 56.416 55.803 0.037 0.000 0.838 37 Q CB -0.410 28.346 28.738 0.030 0.000 0.899 37 Q HN 0.427 nan 8.270 nan 0.000 0.423 38 L N 0.343 121.609 121.223 0.071 0.000 2.187 38 L HA -0.193 4.147 4.340 0.001 0.000 0.213 38 L C 2.441 179.259 176.870 -0.088 0.000 1.100 38 L CA 0.985 55.868 54.840 0.072 0.000 0.765 38 L CB -0.696 41.532 42.059 0.282 0.000 0.904 38 L HN 0.139 nan 8.230 nan 0.000 0.437 39 A N 0.352 123.078 122.820 -0.157 0.000 1.930 39 A HA -0.062 4.258 4.320 0.001 0.000 0.217 39 A C 2.426 179.937 177.584 -0.122 0.000 1.175 39 A CA 1.546 53.429 52.037 -0.256 0.000 0.627 39 A CB -0.988 17.926 19.000 -0.142 0.000 0.815 39 A HN 0.423 nan 8.150 nan 0.000 0.443 40 G N -0.599 108.171 108.800 -0.050 0.000 2.402 40 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 40 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 40 G C 1.577 176.471 174.900 -0.009 0.000 1.162 40 G CA 1.215 46.302 45.100 -0.023 0.000 0.777 40 G HN 0.599 nan 8.290 nan 0.000 0.539 41 Q N 0.543 120.351 119.800 0.014 0.000 2.112 41 Q HA -0.108 4.233 4.340 0.001 0.000 0.206 41 Q C 2.325 178.362 176.000 0.061 0.000 0.987 41 Q CA 1.587 57.426 55.803 0.061 0.000 0.858 41 Q CB -0.432 28.376 28.738 0.116 0.000 0.905 41 Q HN 0.546 nan 8.270 nan 0.000 0.420 42 I N 0.005 120.582 120.570 0.011 0.000 2.226 42 I HA -0.271 3.899 4.170 0.001 0.000 0.245 42 I C 2.217 178.302 176.117 -0.054 0.000 1.100 42 I CA 1.463 62.724 61.300 -0.065 0.000 1.374 42 I CB -0.312 37.573 38.000 -0.192 0.000 1.057 42 I HN 0.239 nan 8.210 nan 0.000 0.413 43 K N 0.542 120.914 120.400 -0.047 0.000 2.217 43 K HA -0.133 4.187 4.320 0.001 0.000 0.202 43 K C 1.901 178.493 176.600 -0.014 0.000 1.051 43 K CA 1.019 57.287 56.287 -0.031 0.000 0.952 43 K CB -0.014 32.469 32.500 -0.027 0.000 0.736 43 K HN 0.404 nan 8.250 nan 0.000 0.453 44 E N 1.078 121.276 120.200 -0.004 0.000 2.028 44 E HA -0.175 4.175 4.350 0.001 0.000 0.191 44 E C 1.671 178.275 176.600 0.007 0.000 0.988 44 E CA 1.134 57.537 56.400 0.005 0.000 0.799 44 E CB 0.035 29.743 29.700 0.014 0.000 0.755 44 E HN 0.331 nan 8.360 nan 0.000 0.447 45 E N 0.425 120.631 120.200 0.011 0.000 2.338 45 E HA -0.062 4.288 4.350 0.001 0.000 0.197 45 E C 1.595 178.192 176.600 -0.004 0.000 1.007 45 E CA 0.229 56.635 56.400 0.010 0.000 0.849 45 E CB -0.197 29.515 29.700 0.019 0.000 0.774 45 E HN 0.333 nan 8.360 nan 0.000 0.506 46 G N 1.880 110.673 108.800 -0.011 0.000 2.767 46 G HA2 -0.534 3.427 3.960 0.001 0.000 0.360 46 G HA3 -0.534 3.427 3.960 0.001 0.000 0.360 46 G C 1.421 176.312 174.900 -0.015 0.000 1.050 46 G CA 1.702 46.793 45.100 -0.015 0.000 0.914 46 G HN 0.368 nan 8.290 nan 0.000 0.805 47 S N -0.002 115.694 115.700 -0.008 0.000 2.433 47 S HA -0.257 4.214 4.470 0.001 0.000 0.276 47 S C 1.393 175.987 174.600 -0.011 0.000 1.122 47 S CA 2.239 60.435 58.200 -0.007 0.000 1.277 47 S CB -0.149 63.050 63.200 -0.002 0.000 1.198 47 S HN 0.838 nan 8.310 nan 0.000 0.440 48 R N 0.086 120.579 120.500 -0.011 0.000 2.515 48 R HA 0.425 4.765 4.340 0.001 0.000 0.291 48 R C -1.519 174.768 176.300 -0.021 0.000 1.046 48 R CA -0.029 56.062 56.100 -0.017 0.000 0.914 48 R CB 1.894 32.190 30.300 -0.008 0.000 1.191 48 R HN 0.254 nan 8.270 nan 0.000 0.435 49 S N 3.761 119.431 115.700 -0.050 0.000 2.472 49 S HA 0.410 4.880 4.470 0.001 0.000 0.303 49 S C -1.895 172.648 174.600 -0.094 0.000 1.099 49 S CA -1.923 56.231 58.200 -0.077 0.000 1.077 49 S CB 1.595 64.700 63.200 -0.157 0.000 1.031 49 S HN 0.451 nan 8.310 nan 0.000 0.487 50 P HA 0.004 nan 4.420 nan 0.000 0.217 50 P C 0.015 177.272 177.300 -0.072 0.000 1.148 50 P CA 0.820 63.922 63.100 0.003 0.000 0.828 50 P CB -0.040 31.735 31.700 0.126 0.000 0.783 51 A N 0.049 122.658 122.820 -0.350 0.000 2.540 51 A HA -0.022 4.298 4.320 0.001 0.000 0.239 51 A C 0.681 178.159 177.584 -0.177 0.000 1.061 51 A CA 0.580 52.346 52.037 -0.451 0.000 0.758 51 A CB -0.295 17.985 19.000 -1.199 0.000 0.991 51 A HN 0.080 nan 8.150 nan 0.000 0.502 52 D N 0.318 120.689 120.400 -0.049 0.000 2.394 52 D HA 0.250 4.890 4.640 0.001 0.000 0.226 52 D C -0.187 176.149 176.300 0.060 0.000 0.990 52 D CA 0.643 54.645 54.000 0.005 0.000 0.902 52 D CB 0.474 41.286 40.800 0.020 0.000 1.038 52 D HN 0.298 nan 8.370 nan 0.000 0.499 53 V N 0.639 120.619 119.914 0.110 0.000 2.789 53 V HA 0.402 4.523 4.120 0.001 0.000 0.311 53 V C -1.650 174.634 176.094 0.317 0.000 1.073 53 V CA -1.008 61.423 62.300 0.217 0.000 0.921 53 V CB 2.712 34.729 31.823 0.324 0.000 1.009 53 V HN -0.037 nan 8.190 nan 0.000 0.426 54 F N 5.064 125.111 119.950 0.162 0.000 2.445 54 F HA 0.582 5.109 4.527 0.000 0.000 0.348 54 F C -1.222 174.729 175.800 0.251 0.000 1.125 54 F CA -1.187 56.931 58.000 0.197 0.000 0.983 54 F CB 1.116 40.189 39.000 0.122 0.000 1.198 54 F HN 0.521 nan 8.300 nan 0.000 0.436 55 Y N 6.178 126.287 120.300 -0.317 0.000 2.402 55 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 55 Y C -0.479 175.062 175.900 -0.598 0.000 0.960 55 Y CA -0.888 57.022 58.100 -0.317 0.000 1.228 55 Y CB 0.655 39.082 38.460 -0.055 0.000 1.120 55 Y HN 0.599 nan 8.280 nan 0.000 0.491 56 S N 3.659 118.871 115.700 -0.814 0.000 2.648 56 S HA 0.381 4.851 4.470 0.001 0.000 0.305 56 S C 0.445 174.744 174.600 -0.500 0.000 1.094 56 S CA -0.579 57.177 58.200 -0.740 0.000 0.983 56 S CB 1.695 64.427 63.200 -0.780 0.000 1.101 56 S HN 0.680 nan 8.310 nan 0.000 0.514 57 E N 0.126 120.128 120.200 -0.330 0.000 2.400 57 E HA 0.075 4.425 4.350 0.001 0.000 0.195 57 E C -0.345 176.166 176.600 -0.149 0.000 1.012 57 E CA 0.367 56.627 56.400 -0.234 0.000 0.875 57 E CB 0.067 29.664 29.700 -0.172 0.000 0.859 57 E HN 0.584 nan 8.360 nan 0.000 0.498 58 Q N 0.810 120.531 119.800 -0.132 0.000 2.327 58 Q HA 0.375 4.715 4.340 0.001 0.000 0.270 58 Q C 1.064 176.986 176.000 -0.130 0.000 1.022 58 Q CA -0.336 55.415 55.803 -0.086 0.000 0.773 58 Q CB 1.965 30.685 28.738 -0.029 0.000 1.251 58 Q HN 0.174 nan 8.270 nan 0.000 0.457 59 I N 3.898 124.361 120.570 -0.179 0.000 2.286 59 I HA -0.181 3.989 4.170 0.001 0.000 0.248 59 I C -0.673 175.265 176.117 -0.299 0.000 1.115 59 I CA 0.809 61.892 61.300 -0.361 0.000 1.392 59 I CB -0.817 36.937 38.000 -0.409 0.000 1.065 59 I HN 0.430 nan 8.210 nan 0.000 0.418 60 P HA -0.200 nan 4.420 nan 0.000 0.218 60 P C 1.438 178.709 177.300 -0.049 0.000 1.148 60 P CA 1.900 64.953 63.100 -0.079 0.000 0.822 60 P CB -0.045 31.638 31.700 -0.028 0.000 0.784 61 A N -0.110 122.703 122.820 -0.012 0.000 1.933 61 A HA -0.143 4.177 4.320 0.001 0.000 0.218 61 A C 2.409 180.037 177.584 0.075 0.000 1.175 61 A CA 1.284 53.363 52.037 0.070 0.000 0.628 61 A CB -1.529 17.593 19.000 0.204 0.000 0.814 61 A HN 0.138 nan 8.150 nan 0.000 0.444 62 L N -1.104 120.119 121.223 0.000 0.000 2.072 62 L HA -0.135 4.205 4.340 0.001 0.000 0.205 62 L C 3.096 179.913 176.870 -0.088 0.000 1.079 62 L CA 0.951 55.752 54.840 -0.065 0.000 0.752 62 L CB -0.502 41.301 42.059 -0.427 0.000 0.906 62 L HN 0.441 nan 8.230 nan 0.000 0.436 63 A N -0.463 122.273 122.820 -0.141 0.000 1.972 63 A HA -0.198 4.122 4.320 0.001 0.000 0.219 63 A C 2.303 179.925 177.584 0.063 0.000 1.169 63 A CA 2.227 54.291 52.037 0.044 0.000 0.635 63 A CB -0.823 18.202 19.000 0.042 0.000 0.810 63 A HN 0.391 nan 8.150 nan 0.000 0.446 64 T N 0.626 115.193 114.554 0.022 0.000 2.652 64 T HA -0.135 4.215 4.350 0.001 0.000 0.267 64 T C 1.785 176.498 174.700 0.021 0.000 1.039 64 T CA 1.641 63.752 62.100 0.018 0.000 1.153 64 T CB -0.415 68.452 68.868 -0.002 0.000 0.863 64 T HN 0.403 nan 8.240 nan 0.000 0.428 65 L N 0.838 122.069 121.223 0.015 0.000 2.141 65 L HA -0.057 4.283 4.340 0.001 0.000 0.209 65 L C 2.853 179.762 176.870 0.065 0.000 1.094 65 L CA 0.992 55.840 54.840 0.013 0.000 0.763 65 L CB -0.554 41.496 42.059 -0.016 0.000 0.908 65 L HN 0.283 nan 8.230 nan 0.000 0.437 66 S N -0.040 115.734 115.700 0.124 0.000 2.383 66 S HA -0.118 4.352 4.470 0.001 0.000 0.227 66 S C 2.145 176.809 174.600 0.106 0.000 1.026 66 S CA 1.057 59.355 58.200 0.163 0.000 0.981 66 S CB -0.038 63.342 63.200 0.301 0.000 0.818 66 S HN 0.410 nan 8.310 nan 0.000 0.472 67 A N 0.850 123.723 122.820 0.089 0.000 2.019 67 A HA 0.290 4.610 4.320 0.001 0.000 0.219 67 A C 2.244 179.853 177.584 0.042 0.000 1.164 67 A CA 1.604 53.678 52.037 0.062 0.000 0.644 67 A CB -0.949 18.082 19.000 0.052 0.000 0.805 67 A HN 0.769 nan 8.150 nan 0.000 0.449 68 A N -1.420 121.421 122.820 0.036 0.000 2.218 68 A HA 0.195 4.515 4.320 0.001 0.000 0.209 68 A C 0.789 178.387 177.584 0.023 0.000 1.168 68 A CA 0.511 52.561 52.037 0.022 0.000 0.804 68 A CB -0.296 18.709 19.000 0.010 0.000 0.834 68 A HN 0.494 nan 8.150 nan 0.000 0.482 69 N N -1.183 117.538 118.700 0.035 0.000 2.783 69 N HA -0.134 4.607 4.740 0.001 0.000 0.247 69 N C 0.157 175.683 175.510 0.027 0.000 1.089 69 N CA 0.875 53.945 53.050 0.034 0.000 0.690 69 N CB -1.493 37.008 38.487 0.024 0.000 0.991 69 N HN 0.541 nan 8.380 nan 0.000 0.552 70 L N -0.483 120.757 121.223 0.028 0.000 2.667 70 L HA 0.282 4.622 4.340 0.001 0.000 0.232 70 L C 0.621 177.509 176.870 0.029 0.000 1.138 70 L CA 0.310 55.158 54.840 0.014 0.000 0.921 70 L CB 0.207 42.261 42.059 -0.009 0.000 1.180 70 L HN 0.088 nan 8.230 nan 0.000 0.487 71 L N 0.318 121.576 121.223 0.058 0.000 2.317 71 L HA 0.360 4.701 4.340 0.001 0.000 0.281 71 L C 0.019 176.927 176.870 0.063 0.000 1.024 71 L CA -0.658 54.231 54.840 0.083 0.000 0.810 71 L CB 1.845 43.991 42.059 0.146 0.000 1.240 71 L HN -0.099 nan 8.230 nan 0.000 0.427 72 E N 6.239 126.476 120.200 0.061 0.000 2.152 72 E HA 0.221 4.572 4.350 0.001 0.000 0.285 72 E C -2.325 174.299 176.600 0.040 0.000 1.043 72 E CA -2.288 54.138 56.400 0.044 0.000 0.839 72 E CB 0.723 30.448 29.700 0.042 0.000 1.069 72 E HN 0.138 nan 8.360 nan 0.000 0.399 73 P HA -0.078 nan 4.420 nan 0.000 0.263 73 P C -0.554 176.747 177.300 0.003 0.000 1.175 73 P CA 0.490 63.590 63.100 0.000 0.000 0.761 73 P CB 0.461 32.156 31.700 -0.009 0.000 0.794 74 L N 5.539 126.755 121.223 -0.011 0.000 2.325 74 L HA 0.412 4.753 4.340 0.001 0.000 0.279 74 L C -1.454 175.405 176.870 -0.017 0.000 1.054 74 L CA -2.458 52.379 54.840 -0.005 0.000 0.804 74 L CB 0.996 43.052 42.059 -0.005 0.000 1.200 74 L HN 0.272 nan 8.230 nan 0.000 0.436 75 P HA -0.038 nan 4.420 nan 0.000 0.272 75 P C -0.007 177.282 177.300 -0.019 0.000 1.248 75 P CA -0.174 62.922 63.100 -0.007 0.000 0.799 75 P CB 0.752 32.456 31.700 0.006 0.000 0.997 76 A N 0.512 123.322 122.820 -0.018 0.000 1.975 76 A HA -0.084 4.236 4.320 0.001 0.000 0.215 76 A C 2.233 179.807 177.584 -0.015 0.000 1.170 76 A CA 1.491 53.514 52.037 -0.024 0.000 0.656 76 A CB -1.492 17.496 19.000 -0.021 0.000 0.821 76 A HN 0.632 nan 8.150 nan 0.000 0.449 77 S N -0.782 114.915 115.700 -0.005 0.000 2.423 77 S HA -0.124 4.347 4.470 0.001 0.000 0.231 77 S C 1.751 176.353 174.600 0.003 0.000 1.014 77 S CA 1.842 60.044 58.200 0.003 0.000 0.965 77 S CB -0.799 62.407 63.200 0.010 0.000 0.785 77 S HN 0.441 nan 8.310 nan 0.000 0.495 78 T N 2.509 117.063 114.554 0.000 0.000 2.770 78 T HA 0.265 4.615 4.350 0.001 0.000 0.258 78 T C 1.738 176.431 174.700 -0.011 0.000 1.039 78 T CA 1.070 63.170 62.100 -0.001 0.000 1.143 78 T CB -0.356 68.514 68.868 0.004 0.000 0.866 78 T HN 0.334 nan 8.240 nan 0.000 0.428 79 I N 1.830 122.385 120.570 -0.025 0.000 2.394 79 I HA -0.154 4.016 4.170 0.001 0.000 0.251 79 I C 2.207 178.303 176.117 -0.036 0.000 1.136 79 I CA 0.866 62.140 61.300 -0.042 0.000 1.425 79 I CB -0.339 37.612 38.000 -0.082 0.000 1.079 79 I HN 0.206 nan 8.210 nan 0.000 0.425 80 N N 0.597 119.281 118.700 -0.026 0.000 2.309 80 N HA -0.154 4.586 4.740 0.001 0.000 0.182 80 N C 1.696 177.204 175.510 -0.004 0.000 1.018 80 N CA 0.812 53.851 53.050 -0.018 0.000 0.876 80 N CB -0.192 38.289 38.487 -0.011 0.000 0.972 80 N HN 0.337 nan 8.380 nan 0.000 0.434 81 E N 0.174 120.376 120.200 0.003 0.000 2.160 81 E HA -0.118 4.233 4.350 0.001 0.000 0.195 81 E C 1.110 177.717 176.600 0.012 0.000 0.991 81 E CA 1.307 57.717 56.400 0.017 0.000 0.810 81 E CB -0.035 29.671 29.700 0.009 0.000 0.742 81 E HN 0.538 nan 8.360 nan 0.000 0.466 82 T N -2.336 112.219 114.554 0.002 0.000 3.129 82 T HA 0.190 4.541 4.350 0.001 0.000 0.267 82 T C 0.732 175.426 174.700 -0.009 0.000 1.018 82 T CA -0.496 61.607 62.100 0.004 0.000 0.903 82 T CB 0.197 69.077 68.868 0.020 0.000 1.067 82 T HN -0.077 nan 8.240 nan 0.000 0.549 83 R N 0.994 121.482 120.500 -0.020 0.000 2.449 83 R HA 0.488 4.829 4.340 0.001 0.000 0.296 83 R C 0.060 176.342 176.300 -0.030 0.000 1.047 83 R CA 0.274 56.354 56.100 -0.033 0.000 1.018 83 R CB -0.156 30.123 30.300 -0.035 0.000 0.962 83 R HN 0.453 nan 8.270 nan 0.000 0.428 84 G N 2.518 111.296 108.800 -0.036 0.000 2.672 84 G HA2 0.156 4.116 3.960 0.001 0.000 0.292 84 G HA3 0.156 4.116 3.960 0.001 0.000 0.292 84 G C -0.161 174.721 174.900 -0.030 0.000 1.375 84 G CA -0.766 44.318 45.100 -0.026 0.000 0.890 84 G HN 0.689 nan 8.290 nan 0.000 0.476 85 K N -0.840 119.550 120.400 -0.018 0.000 2.113 85 K HA -0.052 4.268 4.320 0.001 0.000 0.208 85 K C 1.585 178.176 176.600 -0.016 0.000 1.047 85 K CA 1.804 58.082 56.287 -0.015 0.000 0.928 85 K CB 0.020 32.516 32.500 -0.006 0.000 0.716 85 K HN 0.502 nan 8.250 nan 0.000 0.446 86 G N 1.065 109.859 108.800 -0.010 0.000 3.192 86 G HA2 0.181 4.141 3.960 0.001 0.000 0.239 86 G HA3 0.181 4.141 3.960 0.001 0.000 0.239 86 G C -0.047 174.801 174.900 -0.087 0.000 1.084 86 G CA -0.440 44.656 45.100 -0.007 0.000 0.784 86 G HN 0.063 nan 8.290 nan 0.000 0.540 87 V N 2.361 122.194 119.914 -0.134 0.000 2.585 87 V HA 0.143 4.263 4.120 0.001 0.000 0.296 87 V C -1.754 174.186 176.094 -0.256 0.000 1.035 87 V CA -1.141 60.979 62.300 -0.299 0.000 1.084 87 V CB 1.039 32.767 31.823 -0.158 0.000 0.953 87 V HN 0.078 nan 8.190 nan 0.000 0.483 88 P HA 0.133 nan 4.420 nan 0.000 0.264 88 P C -0.761 176.558 177.300 0.031 0.000 1.193 88 P CA 0.225 63.301 63.100 -0.040 0.000 0.763 88 P CB 0.464 32.198 31.700 0.056 0.000 0.810 89 V N 3.381 123.263 119.914 -0.053 0.000 2.483 89 V HA 0.511 4.631 4.120 0.001 0.000 0.297 89 V C 0.108 175.912 176.094 -0.484 0.000 1.027 89 V CA -0.930 61.198 62.300 -0.288 0.000 0.855 89 V CB 1.729 33.441 31.823 -0.185 0.000 0.995 89 V HN 0.634 nan 8.190 nan 0.000 0.424 90 A N 4.091 126.263 122.820 -1.080 0.000 2.444 90 A HA 0.578 4.899 4.320 0.001 0.000 0.273 90 A C 1.512 178.816 177.584 -0.468 0.000 1.136 90 A CA 0.449 51.830 52.037 -1.095 0.000 0.799 90 A CB 0.507 18.364 19.000 -1.906 0.000 1.081 90 A HN 1.407 nan 8.150 nan 0.000 0.509 91 A N 3.262 125.946 122.820 -0.227 0.000 1.948 91 A HA -0.175 4.145 4.320 0.001 0.000 0.220 91 A C 1.936 179.444 177.584 -0.127 0.000 1.177 91 A CA 1.996 53.956 52.037 -0.129 0.000 0.636 91 A CB -0.265 18.706 19.000 -0.049 0.000 0.815 91 A HN 0.828 nan 8.150 nan 0.000 0.449 92 K N -1.788 118.531 120.400 -0.134 0.000 2.361 92 K HA 0.089 4.409 4.320 0.001 0.000 0.196 92 K C 0.392 176.912 176.600 -0.135 0.000 1.039 92 K CA 0.539 56.768 56.287 -0.097 0.000 1.001 92 K CB 0.204 32.678 32.500 -0.044 0.000 0.795 92 K HN 0.424 nan 8.250 nan 0.000 0.495 93 K N 1.641 121.896 120.400 -0.241 0.000 3.200 93 K HA -0.113 4.207 4.320 0.001 0.000 0.272 93 K C -0.732 175.760 176.600 -0.179 0.000 1.150 93 K CA 0.837 56.979 56.287 -0.241 0.000 0.801 93 K CB -1.156 31.257 32.500 -0.145 0.000 1.269 93 K HN 0.351 nan 8.250 nan 0.000 0.500 94 D N 0.201 120.477 120.400 -0.206 0.000 2.479 94 D HA 0.087 4.727 4.640 0.001 0.000 0.218 94 D C 0.370 176.744 176.300 0.122 0.000 1.177 94 D CA -0.130 53.855 54.000 -0.025 0.000 0.830 94 D CB -0.083 40.747 40.800 0.050 0.000 1.014 94 D HN 0.429 nan 8.370 nan 0.000 0.503 95 W N -0.772 120.545 121.300 0.028 0.000 3.066 95 W HA 0.641 5.301 4.660 0.001 0.000 0.330 95 W C -2.390 174.136 176.519 0.012 0.000 1.253 95 W CA -1.264 56.102 57.345 0.034 0.000 1.187 95 W CB 0.938 30.431 29.460 0.055 0.000 1.434 95 W HN -0.245 nan 8.180 nan 0.000 0.572 96 V N 1.932 122.120 119.914 0.457 0.000 2.686 96 V HA 0.740 4.860 4.120 0.001 0.000 0.306 96 V C -0.229 176.089 176.094 0.373 0.000 1.065 96 V CA -0.382 62.092 62.300 0.290 0.000 0.894 96 V CB 1.264 33.151 31.823 0.106 0.000 1.004 96 V HN 0.950 nan 8.190 nan 0.000 0.424 97 A N 5.864 128.895 122.820 0.352 0.000 2.425 97 A HA 0.628 4.949 4.320 0.001 0.000 0.249 97 A C 0.397 178.066 177.584 0.142 0.000 1.084 97 A CA -0.015 52.161 52.037 0.232 0.000 0.781 97 A CB 0.555 19.644 19.000 0.148 0.000 1.019 97 A HN 1.013 nan 8.150 nan 0.000 0.490 98 L N 1.294 122.595 121.223 0.130 0.000 2.624 98 L HA 0.202 4.543 4.340 0.001 0.000 0.222 98 L C 0.920 177.865 176.870 0.125 0.000 1.046 98 L CA 0.849 55.756 54.840 0.112 0.000 0.872 98 L CB 0.125 42.261 42.059 0.128 0.000 1.190 98 L HN 0.872 nan 8.230 nan 0.000 0.487 99 S N -1.341 114.452 115.700 0.154 0.000 2.727 99 S HA 0.810 5.280 4.470 0.001 0.000 0.278 99 S C -0.642 174.083 174.600 0.209 0.000 1.186 99 S CA -0.253 58.048 58.200 0.167 0.000 0.836 99 S CB 1.895 65.154 63.200 0.099 0.000 1.186 99 S HN 0.044 nan 8.310 nan 0.000 0.499 100 G N -0.317 108.573 108.800 0.151 0.000 2.696 100 G HA2 0.688 4.649 3.960 0.001 0.000 0.295 100 G HA3 0.688 4.649 3.960 0.001 0.000 0.295 100 G C -1.754 173.192 174.900 0.077 0.000 1.398 100 G CA -0.947 44.133 45.100 -0.034 0.000 0.920 100 G HN 0.694 nan 8.290 nan 0.000 0.492 101 R N -0.038 120.455 120.500 -0.012 0.000 2.637 101 R HA 0.710 5.050 4.340 0.001 0.000 0.291 101 R C -0.550 175.783 176.300 0.056 0.000 0.963 101 R CA -0.624 55.569 56.100 0.155 0.000 0.901 101 R CB 2.211 32.626 30.300 0.192 0.000 1.160 101 R HN 0.506 nan 8.270 nan 0.000 0.457 102 S N 1.329 117.124 115.700 0.158 0.000 2.513 102 S HA 0.427 4.897 4.470 0.001 0.000 0.299 102 S C -0.528 174.100 174.600 0.047 0.000 1.087 102 S CA -0.851 57.381 58.200 0.053 0.000 1.012 102 S CB 0.969 64.209 63.200 0.067 0.000 1.044 102 S HN 0.386 nan 8.310 nan 0.000 0.485 103 R N 1.987 122.475 120.500 -0.021 0.000 2.490 103 R HA 0.508 4.848 4.340 0.001 0.000 0.280 103 R C -0.168 176.050 176.300 -0.137 0.000 1.077 103 R CA -0.072 55.992 56.100 -0.060 0.000 1.065 103 R CB 0.966 31.231 30.300 -0.058 0.000 1.003 103 R HN 0.645 nan 8.270 nan 0.000 0.470 104 V N -0.935 118.851 119.914 -0.213 0.000 3.232 104 V HA 0.550 4.670 4.120 0.001 0.000 0.303 104 V C -0.865 175.047 176.094 -0.304 0.000 1.311 104 V CA -1.014 61.057 62.300 -0.381 0.000 1.061 104 V CB 2.355 33.779 31.823 -0.664 0.000 1.085 104 V HN 0.297 nan 8.190 nan 0.000 0.447 105 V N 1.668 121.388 119.914 -0.323 0.000 2.378 105 V HA 0.550 4.670 4.120 0.001 0.000 0.288 105 V C -0.072 175.903 176.094 -0.199 0.000 1.016 105 V CA -0.454 61.682 62.300 -0.272 0.000 0.840 105 V CB 1.442 33.092 31.823 -0.288 0.000 0.994 105 V HN 0.939 nan 8.190 nan 0.000 0.431 106 V N 8.203 127.999 119.914 -0.197 0.000 2.407 106 V HA 0.659 4.779 4.120 0.001 0.000 0.278 106 V C -0.710 175.344 176.094 -0.066 0.000 1.037 106 V CA -0.084 62.096 62.300 -0.200 0.000 0.900 106 V CB 1.045 32.739 31.823 -0.215 0.000 0.983 106 V HN 0.827 nan 8.190 nan 0.000 0.459 107 Y N 3.132 123.336 120.300 -0.160 0.000 2.633 107 Y HA 0.701 5.251 4.550 0.001 0.000 0.339 107 Y C -0.481 175.413 175.900 -0.010 0.000 1.045 107 Y CA -2.003 56.059 58.100 -0.065 0.000 1.098 107 Y CB 1.068 39.515 38.460 -0.022 0.000 1.296 107 Y HN 0.528 nan 8.280 nan 0.000 0.494 108 D N 1.296 121.763 120.400 0.111 0.000 2.393 108 D HA 0.101 4.741 4.640 0.001 0.000 0.232 108 D C 0.968 177.349 176.300 0.135 0.000 1.192 108 D CA 0.190 54.232 54.000 0.071 0.000 0.882 108 D CB 0.891 41.752 40.800 0.101 0.000 1.038 108 D HN 0.779 nan 8.370 nan 0.000 0.499 109 T N 1.116 115.680 114.554 0.016 0.000 3.163 109 T HA -0.035 4.315 4.350 0.001 0.000 0.260 109 T C 1.591 176.374 174.700 0.139 0.000 1.156 109 T CA 0.416 62.587 62.100 0.119 0.000 1.072 109 T CB -0.038 68.854 68.868 0.040 0.000 0.937 109 T HN 0.287 nan 8.240 nan 0.000 0.528 110 R N 1.224 121.788 120.500 0.107 0.000 2.276 110 R HA 0.113 4.453 4.340 0.001 0.000 0.203 110 R C 2.171 178.511 176.300 0.066 0.000 1.017 110 R CA 1.071 57.208 56.100 0.061 0.000 1.010 110 R CB 0.034 30.316 30.300 -0.031 0.000 0.900 110 R HN 0.669 nan 8.270 nan 0.000 0.469 111 K N -1.802 118.659 120.400 0.101 0.000 2.585 111 K HA 0.206 4.526 4.320 0.001 0.000 0.210 111 K C 0.213 176.887 176.600 0.123 0.000 1.504 111 K CA -0.079 56.264 56.287 0.093 0.000 1.029 111 K CB 0.694 33.240 32.500 0.077 0.000 1.332 111 K HN -0.078 nan 8.250 nan 0.000 0.569 112 L N 1.544 122.887 121.223 0.201 0.000 2.319 112 L HA 0.514 4.855 4.340 0.001 0.000 0.267 112 L C -0.570 176.442 176.870 0.237 0.000 1.011 112 L CA -1.116 53.844 54.840 0.201 0.000 0.818 112 L CB 2.124 44.320 42.059 0.229 0.000 1.316 112 L HN 0.011 nan 8.230 nan 0.000 0.432 113 S N -0.656 115.093 115.700 0.083 0.000 2.638 113 S HA 0.227 4.697 4.470 0.001 0.000 0.302 113 S C -0.065 174.444 174.600 -0.151 0.000 1.096 113 S CA -0.596 57.644 58.200 0.067 0.000 0.953 113 S CB 1.920 65.156 63.200 0.060 0.000 1.107 113 S HN 0.553 nan 8.310 nan 0.000 0.503 114 E N 0.708 120.850 120.200 -0.096 0.000 2.506 114 E HA 0.044 4.395 4.350 0.001 0.000 0.210 114 E C 0.408 176.964 176.600 -0.073 0.000 1.325 114 E CA 0.571 56.877 56.400 -0.157 0.000 1.273 114 E CB -0.430 29.282 29.700 0.019 0.000 1.276 114 E HN 0.445 nan 8.360 nan 0.000 0.442 115 K N -1.467 118.892 120.400 -0.067 0.000 2.493 115 K HA 0.120 4.441 4.320 0.001 0.000 0.201 115 K C 0.782 177.380 176.600 -0.003 0.000 1.355 115 K CA 0.379 56.655 56.287 -0.018 0.000 0.953 115 K CB 0.437 32.938 32.500 0.002 0.000 1.316 115 K HN -0.014 nan 8.250 nan 0.000 0.522 116 D N 1.676 122.074 120.400 -0.003 0.000 2.183 116 D HA -0.009 4.632 4.640 0.001 0.000 0.203 116 D C 0.313 176.719 176.300 0.176 0.000 0.969 116 D CA 0.597 54.639 54.000 0.069 0.000 0.842 116 D CB 0.030 40.879 40.800 0.081 0.000 0.957 116 D HN 0.004 nan 8.370 nan 0.000 0.484 117 L N 1.644 122.911 121.223 0.073 0.000 2.499 117 L HA 0.022 4.362 4.340 0.001 0.000 0.281 117 L C 0.985 177.885 176.870 0.049 0.000 1.234 117 L CA -0.151 54.740 54.840 0.086 0.000 0.839 117 L CB 0.296 42.301 42.059 -0.090 0.000 1.104 117 L HN 0.029 nan 8.230 nan 0.000 0.500 118 E N 1.975 122.119 120.200 -0.093 0.000 2.390 118 E HA 0.043 4.394 4.350 0.001 0.000 0.261 118 E C 0.468 177.028 176.600 -0.067 0.000 1.076 118 E CA -0.265 56.009 56.400 -0.210 0.000 0.905 118 E CB 0.731 29.994 29.700 -0.728 0.000 0.984 118 E HN 0.337 nan 8.360 nan 0.000 0.427 119 K N 0.201 120.591 120.400 -0.018 0.000 2.418 119 K HA 0.054 4.374 4.320 0.001 0.000 0.195 119 K C 0.804 177.488 176.600 0.141 0.000 1.035 119 K CA 0.224 56.568 56.287 0.095 0.000 1.003 119 K CB 0.325 32.871 32.500 0.077 0.000 0.793 119 K HN 0.262 nan 8.250 nan 0.000 0.494 120 S N -0.500 115.206 115.700 0.011 0.000 2.549 120 S HA 0.303 4.774 4.470 0.001 0.000 0.280 120 S C 0.707 175.278 174.600 -0.047 0.000 1.109 120 S CA -0.734 57.453 58.200 -0.023 0.000 0.905 120 S CB 1.841 65.034 63.200 -0.013 0.000 1.081 120 S HN -0.171 nan 8.310 nan 0.000 0.477 121 V N 4.957 124.873 119.914 0.004 0.000 3.306 121 V HA 0.040 4.160 4.120 0.001 0.000 0.264 121 V C 1.932 178.175 176.094 0.250 0.000 1.149 121 V CA 1.058 63.485 62.300 0.211 0.000 1.143 121 V CB -0.683 31.199 31.823 0.098 0.000 0.767 121 V HN 0.794 nan 8.190 nan 0.000 0.476 122 L N 0.330 121.549 121.223 -0.007 0.000 2.291 122 L HA -0.031 4.310 4.340 0.001 0.000 0.214 122 L C 1.903 178.925 176.870 0.252 0.000 1.120 122 L CA 0.905 55.780 54.840 0.059 0.000 0.799 122 L CB -0.433 41.572 42.059 -0.091 0.000 0.925 122 L HN 0.417 nan 8.230 nan 0.000 0.446 123 N N -1.035 117.696 118.700 0.051 0.000 2.449 123 N HA -0.087 4.653 4.740 0.001 0.000 0.191 123 N C 1.087 176.553 175.510 -0.073 0.000 1.161 123 N CA 0.591 53.632 53.050 -0.015 0.000 0.863 123 N CB 0.169 38.596 38.487 -0.100 0.000 0.980 123 N HN 0.370 nan 8.380 nan 0.000 0.458 124 Y N 0.851 121.198 120.300 0.077 0.000 2.517 124 Y HA 0.200 4.750 4.550 0.001 0.000 0.281 124 Y C 1.692 177.640 175.900 0.079 0.000 1.125 124 Y CA -0.158 57.873 58.100 -0.115 0.000 1.283 124 Y CB 0.136 38.468 38.460 -0.214 0.000 1.042 124 Y HN -0.037 nan 8.280 nan 0.000 0.547 125 A N 0.793 123.754 122.820 0.236 0.000 3.117 125 A HA 0.385 4.706 4.320 0.001 0.000 0.255 125 A C 0.503 178.270 177.584 0.305 0.000 1.583 125 A CA 0.359 52.493 52.037 0.162 0.000 1.234 125 A CB -1.324 17.661 19.000 -0.025 0.000 1.076 125 A HN 0.249 nan 8.150 nan 0.000 0.653 126 T N -4.893 109.809 114.554 0.246 0.000 2.864 126 T HA 0.583 4.934 4.350 0.001 0.000 0.289 126 T C -2.549 171.781 174.700 -0.617 0.000 1.082 126 T CA -1.620 60.461 62.100 -0.032 0.000 1.009 126 T CB 1.454 70.346 68.868 0.039 0.000 1.234 126 T HN -0.112 nan 8.240 nan 0.000 0.526 127 P HA -0.002 nan 4.420 nan 0.000 0.219 127 P C 1.341 178.386 177.300 -0.426 0.000 1.146 127 P CA 0.891 63.495 63.100 -0.825 0.000 0.808 127 P CB 0.104 31.535 31.700 -0.448 0.000 0.779 128 K N -1.393 118.819 120.400 -0.314 0.000 2.211 128 K HA -0.127 4.193 4.320 0.001 0.000 0.203 128 K C 0.624 176.864 176.600 -0.601 0.000 1.050 128 K CA 1.090 57.130 56.287 -0.412 0.000 0.945 128 K CB -0.263 31.985 32.500 -0.419 0.000 0.732 128 K HN 0.181 nan 8.250 nan 0.000 0.451 129 W N 1.902 123.159 121.300 -0.072 0.000 3.102 129 W HA 0.184 4.845 4.660 0.001 0.000 0.401 129 W C -0.156 176.399 176.519 0.060 0.000 1.070 129 W CA -0.890 56.479 57.345 0.040 0.000 1.921 129 W CB 0.410 29.962 29.460 0.154 0.000 1.118 129 W HN -0.171 nan 8.180 nan 0.000 0.647 130 K N 2.103 122.557 120.400 0.090 0.000 2.453 130 K HA -0.108 4.213 4.320 0.001 0.000 0.280 130 K C 0.793 177.476 176.600 0.140 0.000 1.045 130 K CA 0.673 57.057 56.287 0.162 0.000 1.059 130 K CB -0.198 32.355 32.500 0.088 0.000 0.901 130 K HN 0.181 nan 8.250 nan 0.000 0.475 131 N N 2.989 121.791 118.700 0.170 0.000 2.778 131 N HA -0.237 4.503 4.740 0.001 0.000 0.249 131 N C -0.293 175.313 175.510 0.159 0.000 1.069 131 N CA 1.582 54.710 53.050 0.131 0.000 0.831 131 N CB -0.764 37.772 38.487 0.080 0.000 1.142 131 N HN 0.774 nan 8.380 nan 0.000 0.573 132 R N -0.634 120.009 120.500 0.239 0.000 2.476 132 R HA 0.347 4.688 4.340 0.001 0.000 0.276 132 R C 0.000 176.549 176.300 0.415 0.000 0.941 132 R CA -0.171 56.123 56.100 0.323 0.000 1.088 132 R CB 0.967 31.471 30.300 0.340 0.000 1.216 132 R HN 0.125 nan 8.270 nan 0.000 0.533 133 I N 0.334 121.106 120.570 0.336 0.000 2.533 133 I HA 0.479 4.650 4.170 0.001 0.000 0.290 133 I C -0.532 175.696 176.117 0.186 0.000 1.056 133 I CA -0.740 60.667 61.300 0.178 0.000 1.057 133 I CB 1.870 39.917 38.000 0.077 0.000 1.240 133 I HN 0.037 nan 8.210 nan 0.000 0.423 134 G N 5.929 114.817 108.800 0.147 0.000 2.441 134 G HA2 0.643 4.603 3.960 0.001 0.000 0.334 134 G HA3 0.643 4.603 3.960 0.001 0.000 0.334 134 G C -1.785 173.227 174.900 0.186 0.000 1.161 134 G CA -0.410 44.845 45.100 0.258 0.000 0.935 134 G HN 0.690 nan 8.290 nan 0.000 0.488 135 Y N -1.988 118.282 120.300 -0.051 0.000 2.609 135 Y HA 0.635 5.186 4.550 0.001 0.000 0.336 135 Y C -1.099 174.623 175.900 -0.297 0.000 1.129 135 Y CA -1.840 56.108 58.100 -0.254 0.000 1.040 135 Y CB 1.399 39.594 38.460 -0.441 0.000 1.310 135 Y HN 0.377 nan 8.280 nan 0.000 0.460 136 V N 3.826 123.486 119.914 -0.422 0.000 2.239 136 V HA 0.267 4.387 4.120 0.001 0.000 0.267 136 V C -1.694 174.103 176.094 -0.496 0.000 1.056 136 V CA -1.534 60.532 62.300 -0.391 0.000 0.830 136 V CB 0.860 32.557 31.823 -0.211 0.000 1.090 136 V HN 0.803 nan 8.190 nan 0.000 0.459 137 P HA -0.174 nan 4.420 nan 0.000 0.219 137 P C 1.413 178.713 177.300 -0.001 0.000 1.146 137 P CA 1.766 64.665 63.100 -0.334 0.000 0.808 137 P CB 0.157 31.759 31.700 -0.162 0.000 0.779 138 T N -4.299 110.227 114.554 -0.046 0.000 3.067 138 T HA 0.040 4.390 4.350 0.001 0.000 0.261 138 T C 1.182 175.923 174.700 0.069 0.000 1.110 138 T CA 0.006 62.120 62.100 0.025 0.000 1.113 138 T CB -0.845 68.014 68.868 -0.015 0.000 0.917 138 T HN 0.063 nan 8.240 nan 0.000 0.499 139 S N 0.734 116.475 115.700 0.069 0.000 2.552 139 S HA 0.354 4.824 4.470 0.001 0.000 0.289 139 S C 1.740 176.441 174.600 0.170 0.000 1.304 139 S CA 0.004 58.269 58.200 0.108 0.000 1.063 139 S CB 0.402 63.657 63.200 0.091 0.000 0.848 139 S HN 0.498 nan 8.310 nan 0.000 0.499 140 G N 3.504 112.379 108.800 0.125 0.000 2.402 140 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 140 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 140 G C 1.575 176.544 174.900 0.114 0.000 1.162 140 G CA 0.685 45.850 45.100 0.109 0.000 0.777 140 G HN 1.020 nan 8.290 nan 0.000 0.539 141 A N 0.199 123.100 122.820 0.134 0.000 2.015 141 A HA 0.111 4.431 4.320 0.001 0.000 0.219 141 A C 2.094 179.762 177.584 0.140 0.000 1.163 141 A CA 1.377 53.486 52.037 0.120 0.000 0.646 141 A CB -0.470 18.610 19.000 0.132 0.000 0.806 141 A HN 0.370 nan 8.150 nan 0.000 0.448 142 F N 0.235 120.219 119.950 0.057 0.000 2.102 142 F HA -0.128 4.399 4.527 0.000 0.000 0.298 142 F C 1.797 177.656 175.800 0.098 0.000 1.105 142 F CA 1.642 59.699 58.000 0.095 0.000 1.239 142 F CB -0.445 38.618 39.000 0.105 0.000 0.991 142 F HN 0.204 nan 8.300 nan 0.000 0.474 143 L N 0.695 121.929 121.223 0.019 0.000 2.127 143 L HA -0.173 4.167 4.340 0.001 0.000 0.211 143 L C 2.218 179.023 176.870 -0.109 0.000 1.089 143 L CA 1.804 56.599 54.840 -0.076 0.000 0.757 143 L CB -0.843 41.237 42.059 0.035 0.000 0.899 143 L HN 0.103 nan 8.230 nan 0.000 0.434 144 E N -0.754 119.413 120.200 -0.056 0.000 2.150 144 E HA -0.253 4.097 4.350 0.001 0.000 0.193 144 E C 2.067 178.600 176.600 -0.111 0.000 0.985 144 E CA 1.035 57.401 56.400 -0.057 0.000 0.814 144 E CB -0.108 29.582 29.700 -0.017 0.000 0.752 144 E HN 0.595 nan 8.360 nan 0.000 0.466 145 Q N 0.924 120.631 119.800 -0.156 0.000 2.119 145 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 145 Q C 2.070 177.886 176.000 -0.307 0.000 0.972 145 Q CA 0.981 56.651 55.803 -0.220 0.000 0.847 145 Q CB -0.187 28.435 28.738 -0.194 0.000 0.903 145 Q HN 0.271 nan 8.270 nan 0.000 0.433 146 I N -0.742 119.635 120.570 -0.322 0.000 2.142 146 I HA -0.274 3.897 4.170 0.001 0.000 0.240 146 I C 2.065 178.059 176.117 -0.204 0.000 1.078 146 I CA 1.036 62.175 61.300 -0.268 0.000 1.343 146 I CB -0.510 37.339 38.000 -0.252 0.000 1.046 146 I HN 0.041 nan 8.210 nan 0.000 0.405 147 V N 1.207 121.026 119.914 -0.158 0.000 2.439 147 V HA -0.367 3.753 4.120 0.001 0.000 0.253 147 V C 2.631 178.672 176.094 -0.088 0.000 1.074 147 V CA 2.168 64.409 62.300 -0.097 0.000 1.076 147 V CB -1.085 30.704 31.823 -0.056 0.000 0.664 147 V HN 0.548 nan 8.190 nan 0.000 0.461 148 A N -0.403 122.344 122.820 -0.122 0.000 1.898 148 A HA -0.063 4.257 4.320 0.001 0.000 0.214 148 A C 2.126 179.627 177.584 -0.139 0.000 1.183 148 A CA 1.475 53.443 52.037 -0.115 0.000 0.622 148 A CB -0.420 18.501 19.000 -0.131 0.000 0.824 148 A HN 0.498 nan 8.150 nan 0.000 0.444 149 I N -0.125 120.322 120.570 -0.206 0.000 2.361 149 I HA -0.189 3.982 4.170 0.001 0.000 0.251 149 I C 2.190 178.231 176.117 -0.128 0.000 1.133 149 I CA 0.815 61.984 61.300 -0.218 0.000 1.413 149 I CB -0.197 37.596 38.000 -0.345 0.000 1.073 149 I HN 0.133 nan 8.210 nan 0.000 0.424 150 V N 0.958 120.812 119.914 -0.099 0.000 2.427 150 V HA -0.250 3.870 4.120 0.001 0.000 0.248 150 V C 2.307 178.397 176.094 -0.007 0.000 1.051 150 V CA 1.778 64.059 62.300 -0.031 0.000 1.048 150 V CB -0.652 31.167 31.823 -0.005 0.000 0.666 150 V HN 0.414 nan 8.190 nan 0.000 0.456 151 K N -0.230 120.157 120.400 -0.021 0.000 2.228 151 K HA 0.079 4.399 4.320 0.001 0.000 0.202 151 K C 1.893 178.479 176.600 -0.023 0.000 1.051 151 K CA 0.965 57.246 56.287 -0.010 0.000 0.960 151 K CB -0.044 32.450 32.500 -0.009 0.000 0.743 151 K HN 0.380 nan 8.250 nan 0.000 0.458 152 L N 0.057 121.253 121.223 -0.046 0.000 2.408 152 L HA 0.057 4.397 4.340 0.001 0.000 0.215 152 L C 1.698 178.539 176.870 -0.048 0.000 1.081 152 L CA 0.467 55.278 54.840 -0.050 0.000 0.840 152 L CB 0.194 42.209 42.059 -0.074 0.000 1.002 152 L HN -0.040 nan 8.230 nan 0.000 0.468 153 K N -0.227 120.140 120.400 -0.055 0.000 2.474 153 K HA 0.420 4.740 4.320 0.001 0.000 0.204 153 K C 0.532 177.119 176.600 -0.020 0.000 1.220 153 K CA 0.753 57.013 56.287 -0.045 0.000 0.966 153 K CB 1.652 34.108 32.500 -0.073 0.000 1.049 153 K HN 0.167 nan 8.250 nan 0.000 0.554 154 G N 1.640 110.434 108.800 -0.010 0.000 2.539 154 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 154 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 154 G C 0.295 175.215 174.900 0.033 0.000 1.258 154 G CA -0.093 45.017 45.100 0.017 0.000 0.846 154 G HN 0.018 nan 8.290 nan 0.000 0.647 155 E N 0.164 120.408 120.200 0.074 0.000 2.085 155 E HA -0.121 4.230 4.350 0.001 0.000 0.194 155 E C 2.725 179.362 176.600 0.061 0.000 0.994 155 E CA 2.157 58.620 56.400 0.105 0.000 0.801 155 E CB -0.180 29.628 29.700 0.181 0.000 0.743 155 E HN 1.031 nan 8.360 nan 0.000 0.453 156 A N 1.354 124.205 122.820 0.052 0.000 1.883 156 A HA -0.151 4.169 4.320 0.001 0.000 0.217 156 A C 2.446 180.059 177.584 0.048 0.000 1.186 156 A CA 2.055 54.120 52.037 0.046 0.000 0.624 156 A CB -0.935 18.088 19.000 0.038 0.000 0.822 156 A HN 0.430 nan 8.150 nan 0.000 0.444 157 A N -0.172 122.668 122.820 0.034 0.000 1.883 157 A HA 0.081 4.401 4.320 0.001 0.000 0.217 157 A C 2.495 180.112 177.584 0.054 0.000 1.186 157 A CA 2.402 54.458 52.037 0.032 0.000 0.624 157 A CB -1.063 17.932 19.000 -0.009 0.000 0.822 157 A HN 1.177 nan 8.150 nan 0.000 0.444 158 A N -1.237 121.597 122.820 0.024 0.000 2.015 158 A HA 0.097 4.417 4.320 0.001 0.000 0.219 158 A C 2.058 179.714 177.584 0.119 0.000 1.163 158 A CA 1.593 53.656 52.037 0.042 0.000 0.646 158 A CB -0.396 18.576 19.000 -0.048 0.000 0.806 158 A HN 0.593 nan 8.150 nan 0.000 0.448 159 L N -0.224 121.047 121.223 0.079 0.000 2.127 159 L HA 0.049 4.389 4.340 0.001 0.000 0.203 159 L C 2.182 179.103 176.870 0.085 0.000 1.080 159 L CA 2.290 57.172 54.840 0.069 0.000 0.768 159 L CB -0.615 41.473 42.059 0.048 0.000 0.924 159 L HN 0.420 nan 8.230 nan 0.000 0.444 160 K N -1.456 119.005 120.400 0.101 0.000 2.032 160 K HA -0.287 4.033 4.320 0.001 0.000 0.209 160 K C 2.158 178.847 176.600 0.147 0.000 1.048 160 K CA 2.048 58.398 56.287 0.104 0.000 0.927 160 K CB -0.605 31.959 32.500 0.107 0.000 0.712 160 K HN 0.426 nan 8.250 nan 0.000 0.441 161 W N 1.692 122.986 121.300 -0.009 0.000 2.335 161 W HA -0.201 4.460 4.660 0.000 0.000 0.311 161 W C 1.587 178.090 176.519 -0.027 0.000 1.213 161 W CA 1.597 58.936 57.345 -0.009 0.000 1.274 161 W CB -0.377 29.067 29.460 -0.026 0.000 1.148 161 W HN 0.049 nan 8.180 nan 0.000 0.498 162 L N 0.359 121.601 121.223 0.032 0.000 2.027 162 L HA -0.218 4.122 4.340 0.001 0.000 0.206 162 L C 2.485 179.237 176.870 -0.197 0.000 1.074 162 L CA 1.698 56.442 54.840 -0.160 0.000 0.745 162 L CB -0.897 41.168 42.059 0.010 0.000 0.898 162 L HN -0.100 nan 8.230 nan 0.000 0.433 163 K N -0.132 120.209 120.400 -0.098 0.000 2.211 163 K HA -0.078 4.242 4.320 0.001 0.000 0.203 163 K C 2.069 178.563 176.600 -0.177 0.000 1.050 163 K CA 1.019 57.239 56.287 -0.113 0.000 0.945 163 K CB -0.270 32.197 32.500 -0.055 0.000 0.732 163 K HN 0.396 nan 8.250 nan 0.000 0.451 164 G N 1.281 109.992 108.800 -0.148 0.000 2.394 164 G HA2 -0.169 3.791 3.960 0.001 0.000 0.214 164 G HA3 -0.169 3.791 3.960 0.001 0.000 0.214 164 G C 1.466 176.243 174.900 -0.206 0.000 1.176 164 G CA 0.229 45.265 45.100 -0.106 0.000 0.786 164 G HN 0.060 nan 8.290 nan 0.000 0.533 165 L N 0.460 121.446 121.223 -0.395 0.000 2.056 165 L HA -0.045 4.295 4.340 0.001 0.000 0.207 165 L C 2.849 179.452 176.870 -0.445 0.000 1.078 165 L CA 1.300 55.806 54.840 -0.556 0.000 0.749 165 L CB -0.350 41.022 42.059 -1.147 0.000 0.901 165 L HN 0.167 nan 8.230 nan 0.000 0.433 166 K N 0.988 121.159 120.400 -0.383 0.000 2.211 166 K HA -0.252 4.069 4.320 0.001 0.000 0.204 166 K C 1.781 178.271 176.600 -0.184 0.000 1.047 166 K CA 1.829 58.009 56.287 -0.178 0.000 0.935 166 K CB 0.095 32.513 32.500 -0.137 0.000 0.728 166 K HN 0.409 nan 8.250 nan 0.000 0.452 167 E N -1.382 118.612 120.200 -0.343 0.000 2.140 167 E HA -0.048 4.302 4.350 0.001 0.000 0.191 167 E C 1.275 177.586 176.600 -0.481 0.000 0.973 167 E CA 0.482 56.579 56.400 -0.506 0.000 0.829 167 E CB 0.097 29.284 29.700 -0.856 0.000 0.781 167 E HN 0.420 nan 8.360 nan 0.000 0.466 168 Y N -0.702 119.590 120.300 -0.013 0.000 2.558 168 Y HA 0.328 4.879 4.550 0.000 0.000 0.273 168 Y C 1.436 177.375 175.900 0.065 0.000 1.100 168 Y CA -0.387 57.732 58.100 0.032 0.000 1.276 168 Y CB 0.346 38.842 38.460 0.060 0.000 1.196 168 Y HN 0.011 nan 8.280 nan 0.000 0.527 169 G N 0.986 109.883 108.800 0.162 0.000 2.553 169 G HA2 0.355 4.316 3.960 0.001 0.000 0.278 169 G HA3 0.355 4.316 3.960 0.001 0.000 0.278 169 G C -1.033 174.005 174.900 0.230 0.000 1.349 169 G CA -0.468 44.766 45.100 0.224 0.000 1.037 169 G HN 0.041 nan 8.290 nan 0.000 0.508 170 K N 0.632 121.151 120.400 0.198 0.000 2.541 170 K HA 0.377 4.698 4.320 0.001 0.000 0.250 170 K C -2.698 173.543 176.600 -0.598 0.000 0.950 170 K CA -1.900 54.293 56.287 -0.156 0.000 0.805 170 K CB 2.748 35.130 32.500 -0.197 0.000 1.166 170 K HN 0.246 nan 8.250 nan 0.000 0.430 171 P HA 0.072 nan 4.420 nan 0.000 0.275 171 P C -1.330 175.417 177.300 -0.921 0.000 1.227 171 P CA -0.033 62.410 63.100 -1.094 0.000 0.781 171 P CB 0.484 31.758 31.700 -0.710 0.000 0.906 172 Y N 0.380 120.367 120.300 -0.522 0.000 2.425 172 Y HA 0.396 4.947 4.550 0.000 0.000 0.344 172 Y C 1.562 177.293 175.900 -0.282 0.000 0.969 172 Y CA -0.637 57.264 58.100 -0.330 0.000 1.052 172 Y CB 1.796 40.079 38.460 -0.295 0.000 1.215 172 Y HN 0.437 nan 8.280 nan 0.000 0.451 173 A N 3.373 126.159 122.820 -0.057 0.000 1.927 173 A HA -0.139 4.182 4.320 0.001 0.000 0.220 173 A C 0.466 178.009 177.584 -0.068 0.000 1.185 173 A CA 1.880 53.875 52.037 -0.071 0.000 0.639 173 A CB -0.405 18.568 19.000 -0.044 0.000 0.820 173 A HN 0.693 nan 8.150 nan 0.000 0.451 174 K N -3.717 116.643 120.400 -0.067 0.000 2.548 174 K HA 0.408 4.728 4.320 0.001 0.000 0.282 174 K C -0.249 176.235 176.600 -0.194 0.000 1.006 174 K CA -0.287 55.940 56.287 -0.100 0.000 0.892 174 K CB 0.718 33.185 32.500 -0.055 0.000 1.499 174 K HN 0.001 nan 8.250 nan 0.000 0.433 175 N N 0.573 119.088 118.700 -0.307 0.000 2.149 175 N HA -0.249 4.492 4.740 0.001 0.000 0.188 175 N C 1.599 176.761 175.510 -0.581 0.000 1.019 175 N CA 2.185 54.874 53.050 -0.602 0.000 0.857 175 N CB -0.101 37.685 38.487 -1.168 0.000 0.997 175 N HN 0.691 nan 8.380 nan 0.000 0.426 176 S N 0.149 115.648 115.700 -0.336 0.000 2.382 176 S HA -0.101 4.370 4.470 0.001 0.000 0.228 176 S C 2.006 176.488 174.600 -0.197 0.000 1.027 176 S CA 1.024 59.146 58.200 -0.129 0.000 0.991 176 S CB -0.674 62.552 63.200 0.043 0.000 0.823 176 S HN 0.075 nan 8.310 nan 0.000 0.469 177 V N 2.338 122.137 119.914 -0.192 0.000 2.453 177 V HA 0.003 4.124 4.120 0.001 0.000 0.247 177 V C 3.130 178.983 176.094 -0.402 0.000 1.048 177 V CA 1.418 63.602 62.300 -0.193 0.000 1.049 177 V CB -1.448 30.336 31.823 -0.064 0.000 0.672 177 V HN 0.661 nan 8.190 nan 0.000 0.457 178 A N 0.037 122.537 122.820 -0.533 0.000 1.902 178 A HA -0.179 4.141 4.320 0.001 0.000 0.217 178 A C 2.154 179.384 177.584 -0.589 0.000 1.181 178 A CA 1.963 53.477 52.037 -0.871 0.000 0.623 178 A CB -0.564 18.073 19.000 -0.605 0.000 0.818 178 A HN 0.434 nan 8.150 nan 0.000 0.443 179 L N -0.496 120.475 121.223 -0.420 0.000 2.046 179 L HA -0.174 4.167 4.340 0.001 0.000 0.208 179 L C 2.268 178.951 176.870 -0.311 0.000 1.077 179 L CA 2.135 56.785 54.840 -0.315 0.000 0.747 179 L CB -0.667 41.234 42.059 -0.264 0.000 0.896 179 L HN 0.353 nan 8.230 nan 0.000 0.432 180 Q N -0.449 119.150 119.800 -0.335 0.000 2.291 180 Q HA -0.021 4.320 4.340 0.001 0.000 0.205 180 Q C 2.238 178.117 176.000 -0.201 0.000 0.970 180 Q CA 1.266 56.906 55.803 -0.272 0.000 0.876 180 Q CB -0.454 28.147 28.738 -0.228 0.000 0.935 180 Q HN 0.675 nan 8.270 nan 0.000 0.455 181 A N 0.271 122.923 122.820 -0.280 0.000 1.873 181 A HA -0.104 4.216 4.320 0.001 0.000 0.215 181 A C 2.400 179.900 177.584 -0.140 0.000 1.186 181 A CA 1.430 53.336 52.037 -0.218 0.000 0.616 181 A CB -0.593 18.153 19.000 -0.424 0.000 0.823 181 A HN 0.193 nan 8.150 nan 0.000 0.442 182 V N 0.143 119.952 119.914 -0.176 0.000 2.295 182 V HA -0.199 3.922 4.120 0.001 0.000 0.246 182 V C 2.531 178.605 176.094 -0.033 0.000 1.049 182 V CA 2.011 64.261 62.300 -0.084 0.000 1.024 182 V CB -0.772 30.992 31.823 -0.098 0.000 0.648 182 V HN 0.509 nan 8.190 nan 0.000 0.447 183 E N 0.459 120.632 120.200 -0.046 0.000 2.267 183 E HA -0.173 4.177 4.350 0.001 0.000 0.197 183 E C 1.541 178.174 176.600 0.055 0.000 0.998 183 E CA 0.815 57.236 56.400 0.034 0.000 0.830 183 E CB -0.205 29.488 29.700 -0.012 0.000 0.751 183 E HN 0.564 nan 8.360 nan 0.000 0.491 184 N N -0.902 117.801 118.700 0.005 0.000 2.230 184 N HA 0.054 4.795 4.740 0.001 0.000 0.202 184 N C 0.695 176.209 175.510 0.007 0.000 1.119 184 N CA 0.748 53.808 53.050 0.015 0.000 0.851 184 N CB 1.263 39.752 38.487 0.002 0.000 0.990 184 N HN 0.182 nan 8.380 nan 0.000 0.497 185 G N 1.339 110.142 108.800 0.006 0.000 2.143 185 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 185 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 185 G C 0.729 175.640 174.900 0.019 0.000 0.991 185 G CA 0.332 45.438 45.100 0.009 0.000 0.689 185 G HN 0.419 nan 8.290 nan 0.000 0.522 186 E N -1.016 119.195 120.200 0.019 0.000 2.285 186 E HA 0.397 4.747 4.350 0.001 0.000 0.194 186 E C 1.005 177.646 176.600 0.068 0.000 0.997 186 E CA 0.846 57.270 56.400 0.041 0.000 0.845 186 E CB 0.696 30.425 29.700 0.048 0.000 0.782 186 E HN 0.664 nan 8.360 nan 0.000 0.491 187 I N -0.497 120.110 120.570 0.062 0.000 2.828 187 I HA -0.010 4.161 4.170 0.001 0.000 0.295 187 I C -0.727 175.448 176.117 0.098 0.000 1.459 187 I CA -0.509 60.850 61.300 0.098 0.000 1.015 187 I CB 1.960 40.044 38.000 0.140 0.000 1.345 187 I HN -0.233 nan 8.210 nan 0.000 0.449 188 D N 4.108 124.600 120.400 0.153 0.000 2.106 188 D HA 0.007 4.647 4.640 0.001 0.000 0.191 188 D C 0.369 176.787 176.300 0.197 0.000 0.997 188 D CA 2.184 56.308 54.000 0.206 0.000 0.834 188 D CB 0.088 41.081 40.800 0.323 0.000 0.956 188 D HN 0.574 nan 8.370 nan 0.000 0.448 189 A N -1.324 121.587 122.820 0.152 0.000 2.583 189 A HA 0.846 5.166 4.320 0.001 0.000 0.289 189 A C -1.642 175.896 177.584 -0.076 0.000 1.151 189 A CA -0.097 51.955 52.037 0.026 0.000 0.695 189 A CB 1.628 20.605 19.000 -0.037 0.000 1.290 189 A HN 0.232 nan 8.150 nan 0.000 0.419 190 A N -0.192 122.529 122.820 -0.165 0.000 2.594 190 A HA 0.685 5.005 4.320 0.001 0.000 0.295 190 A C -1.565 175.884 177.584 -0.226 0.000 1.071 190 A CA -0.454 51.471 52.037 -0.186 0.000 0.685 190 A CB 0.829 19.694 19.000 -0.225 0.000 1.285 190 A HN 1.010 nan 8.150 nan 0.000 0.405 191 L N 2.850 123.968 121.223 -0.176 0.000 2.264 191 L HA 0.741 5.081 4.340 0.001 0.000 0.289 191 L C 0.070 176.871 176.870 -0.115 0.000 1.044 191 L CA -0.249 54.511 54.840 -0.133 0.000 0.807 191 L CB 0.514 42.576 42.059 0.004 0.000 1.192 191 L HN 0.804 nan 8.230 nan 0.000 0.425 192 I N -0.787 119.689 120.570 -0.157 0.000 3.524 192 I HA 0.587 4.757 4.170 0.001 0.000 0.312 192 I C -1.167 174.845 176.117 -0.176 0.000 1.203 192 I CA -1.156 60.022 61.300 -0.203 0.000 0.974 192 I CB 2.017 39.821 38.000 -0.327 0.000 1.352 192 I HN 0.263 nan 8.210 nan 0.000 0.475 193 N N 2.690 121.248 118.700 -0.236 0.000 2.443 193 N HA 0.222 4.962 4.740 0.001 0.000 0.295 193 N C 0.575 175.924 175.510 -0.268 0.000 1.076 193 N CA -0.461 52.444 53.050 -0.242 0.000 0.919 193 N CB 1.173 39.435 38.487 -0.375 0.000 1.176 193 N HN 0.797 nan 8.380 nan 0.000 0.487 194 N N 2.952 121.616 118.700 -0.059 0.000 2.005 194 N HA -0.318 4.422 4.740 0.001 0.000 0.199 194 N C 1.625 177.235 175.510 0.167 0.000 1.054 194 N CA 2.184 55.311 53.050 0.128 0.000 0.864 194 N CB -1.215 37.555 38.487 0.472 0.000 1.063 194 N HN 0.782 nan 8.380 nan 0.000 0.428 195 Y N -0.665 119.784 120.300 0.248 0.000 2.279 195 Y HA -0.297 4.254 4.550 0.001 0.000 0.278 195 Y C 2.087 178.004 175.900 0.029 0.000 1.243 195 Y CA 1.590 59.733 58.100 0.071 0.000 1.223 195 Y CB -1.519 36.901 38.460 -0.068 0.000 0.962 195 Y HN 0.044 nan 8.280 nan 0.000 0.543 196 Y N -1.857 118.390 120.300 -0.089 0.000 2.421 196 Y HA -0.150 4.401 4.550 0.001 0.000 0.292 196 Y C 2.201 178.165 175.900 0.107 0.000 1.136 196 Y CA 1.136 59.243 58.100 0.011 0.000 1.255 196 Y CB -0.525 37.859 38.460 -0.126 0.000 0.991 196 Y HN 0.424 nan 8.280 nan 0.000 0.552 197 W N -0.912 120.420 121.300 0.053 0.000 2.588 197 W HA -0.009 4.652 4.660 0.001 0.000 0.277 197 W C 2.282 178.824 176.519 0.037 0.000 1.221 197 W CA 1.039 58.393 57.345 0.015 0.000 1.355 197 W CB -0.339 29.017 29.460 -0.173 0.000 1.083 197 W HN -0.016 nan 8.180 nan 0.000 0.581 198 H N -0.116 119.066 119.070 0.187 0.000 2.353 198 H HA -0.045 4.511 4.556 0.000 0.000 0.300 198 H C 2.175 177.509 175.328 0.010 0.000 1.090 198 H CA 1.924 57.992 56.048 0.034 0.000 1.327 198 H CB -1.008 28.726 29.762 -0.047 0.000 1.383 198 H HN 0.252 nan 8.280 nan 0.000 0.508 199 A N 0.892 123.789 122.820 0.129 0.000 1.898 199 A HA -0.158 4.162 4.320 0.001 0.000 0.216 199 A C 2.285 179.925 177.584 0.092 0.000 1.181 199 A CA 1.148 53.273 52.037 0.147 0.000 0.620 199 A CB -0.891 18.167 19.000 0.097 0.000 0.819 199 A HN 0.309 nan 8.150 nan 0.000 0.442 200 F N 1.088 120.968 119.950 -0.117 0.000 2.102 200 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 200 F C 2.514 178.161 175.800 -0.255 0.000 1.105 200 F CA 1.050 58.957 58.000 -0.156 0.000 1.239 200 F CB -0.624 38.289 39.000 -0.145 0.000 0.991 200 F HN 0.236 nan 8.300 nan 0.000 0.474 201 A N 0.510 122.978 122.820 -0.587 0.000 1.933 201 A HA -0.192 4.128 4.320 0.001 0.000 0.218 201 A C 2.407 179.739 177.584 -0.419 0.000 1.175 201 A CA 1.684 53.292 52.037 -0.715 0.000 0.628 201 A CB -0.866 17.434 19.000 -1.166 0.000 0.814 201 A HN 0.474 nan 8.150 nan 0.000 0.444 202 R N -0.158 120.203 120.500 -0.232 0.000 2.073 202 R HA -0.184 4.156 4.340 0.001 0.000 0.234 202 R C 2.216 178.424 176.300 -0.154 0.000 1.134 202 R CA 1.840 57.864 56.100 -0.127 0.000 0.952 202 R CB -0.367 29.940 30.300 0.012 0.000 0.850 202 R HN 0.692 nan 8.270 nan 0.000 0.433 203 E N 0.056 120.164 120.200 -0.153 0.000 2.058 203 E HA -0.208 4.142 4.350 0.001 0.000 0.194 203 E C 1.294 177.767 176.600 -0.212 0.000 0.997 203 E CA 1.353 57.666 56.400 -0.145 0.000 0.801 203 E CB 0.210 29.851 29.700 -0.099 0.000 0.746 203 E HN 0.201 nan 8.360 nan 0.000 0.450 204 K N -0.750 119.431 120.400 -0.365 0.000 2.323 204 K HA 0.132 4.453 4.320 0.001 0.000 0.197 204 K C 0.558 176.995 176.600 -0.271 0.000 1.043 204 K CA 0.847 56.916 56.287 -0.364 0.000 0.997 204 K CB 0.902 33.031 32.500 -0.619 0.000 0.807 204 K HN 0.249 nan 8.250 nan 0.000 0.497 205 G N 1.354 109.994 108.800 -0.266 0.000 3.445 205 G HA2 -0.193 3.767 3.960 0.001 0.000 0.686 205 G HA3 -0.193 3.767 3.960 0.001 0.000 0.686 205 G C 0.367 175.145 174.900 -0.203 0.000 1.113 205 G CA -0.084 44.903 45.100 -0.189 0.000 0.974 205 G HN -0.049 nan 8.290 nan 0.000 0.492 206 V N 2.113 121.925 119.914 -0.170 0.000 2.439 206 V HA -0.242 3.879 4.120 0.001 0.000 0.253 206 V C 2.656 178.709 176.094 -0.069 0.000 1.074 206 V CA 3.279 65.507 62.300 -0.120 0.000 1.076 206 V CB -0.064 31.755 31.823 -0.007 0.000 0.664 206 V HN 0.838 nan 8.190 nan 0.000 0.461 207 Q N 0.088 119.845 119.800 -0.072 0.000 2.437 207 Q HA -0.065 4.275 4.340 0.001 0.000 0.210 207 Q C 1.605 177.530 176.000 -0.125 0.000 0.972 207 Q CA 1.671 57.433 55.803 -0.069 0.000 0.903 207 Q CB -0.376 28.334 28.738 -0.047 0.000 0.967 207 Q HN 0.868 nan 8.270 nan 0.000 0.486 208 N N -1.454 117.154 118.700 -0.153 0.000 2.299 208 N HA 0.067 4.808 4.740 0.001 0.000 0.187 208 N C -0.479 174.899 175.510 -0.219 0.000 1.099 208 N CA 0.161 53.107 53.050 -0.173 0.000 0.867 208 N CB 1.064 39.464 38.487 -0.145 0.000 0.974 208 N HN 0.067 nan 8.380 nan 0.000 0.477 209 V N -1.528 118.264 119.914 -0.203 0.000 2.547 209 V HA 0.339 4.459 4.120 0.001 0.000 0.299 209 V C 0.397 176.414 176.094 -0.128 0.000 1.040 209 V CA -0.513 61.741 62.300 -0.076 0.000 0.913 209 V CB 1.540 33.385 31.823 0.037 0.000 0.992 209 V HN 0.184 nan 8.190 nan 0.000 0.449 210 H N 1.559 120.716 119.070 0.145 0.000 2.586 210 H HA 0.211 4.768 4.556 0.000 0.000 0.273 210 H C 1.041 176.399 175.328 0.050 0.000 0.997 210 H CA 0.791 56.893 56.048 0.091 0.000 1.177 210 H CB 0.854 30.656 29.762 0.067 0.000 1.471 210 H HN 0.816 nan 8.280 nan 0.000 0.538 211 T N 0.714 115.391 114.554 0.205 0.000 2.918 211 T HA 0.508 4.859 4.350 0.001 0.000 0.283 211 T C 0.091 174.710 174.700 -0.135 0.000 1.001 211 T CA -0.487 61.638 62.100 0.041 0.000 1.041 211 T CB 1.533 70.517 68.868 0.192 0.000 1.028 211 T HN 0.249 nan 8.240 nan 0.000 0.511 212 R N 2.071 122.158 120.500 -0.687 0.000 2.739 212 R HA 0.499 4.840 4.340 0.001 0.000 0.271 212 R C -1.063 174.644 176.300 -0.989 0.000 1.010 212 R CA -0.920 54.589 56.100 -0.985 0.000 0.897 212 R CB 1.765 31.625 30.300 -0.734 0.000 1.236 212 R HN 0.536 nan 8.270 nan 0.000 0.466 213 L N 1.479 122.142 121.223 -0.934 0.000 2.334 213 L HA 0.413 4.754 4.340 0.001 0.000 0.277 213 L C 0.024 176.789 176.870 -0.175 0.000 1.075 213 L CA -0.591 53.907 54.840 -0.570 0.000 0.804 213 L CB 1.099 42.801 42.059 -0.595 0.000 1.174 213 L HN 0.540 nan 8.230 nan 0.000 0.438 214 N N 2.121 120.683 118.700 -0.230 0.000 2.314 214 N HA 0.409 5.149 4.740 0.001 0.000 0.294 214 N C -1.803 173.514 175.510 -0.322 0.000 1.029 214 N CA -0.416 52.593 53.050 -0.069 0.000 0.845 214 N CB 1.670 40.146 38.487 -0.017 0.000 1.321 214 N HN 0.235 nan 8.380 nan 0.000 0.481 215 F N 2.602 122.562 119.950 0.016 0.000 2.449 215 F HA 0.356 4.883 4.527 0.000 0.000 0.342 215 F C 1.393 177.191 175.800 -0.002 0.000 1.127 215 F CA -0.802 57.197 58.000 -0.001 0.000 0.975 215 F CB 1.773 40.779 39.000 0.009 0.000 1.146 215 F HN 0.206 nan 8.300 nan 0.000 0.444 216 V N 3.084 123.051 119.914 0.088 0.000 2.427 216 V HA -0.159 3.962 4.120 0.001 0.000 0.248 216 V C 1.418 177.513 176.094 0.002 0.000 1.051 216 V CA 1.292 63.610 62.300 0.030 0.000 1.048 216 V CB -0.706 31.079 31.823 -0.063 0.000 0.666 216 V HN 0.872 nan 8.190 nan 0.000 0.456 217 R N -0.948 119.540 120.500 -0.021 0.000 3.819 217 R HA -0.298 4.042 4.340 0.001 0.000 0.488 217 R C 0.666 176.819 176.300 -0.245 0.000 0.241 217 R CA 0.948 57.027 56.100 -0.034 0.000 1.530 217 R CB -1.363 28.992 30.300 0.092 0.000 1.019 217 R HN 1.013 nan 8.270 nan 0.000 0.557 218 H N 1.152 120.225 119.070 0.005 0.000 2.506 218 H HA -0.170 4.386 4.556 0.001 0.000 0.323 218 H C 0.075 175.396 175.328 -0.011 0.000 1.076 218 H CA 1.059 57.105 56.048 -0.004 0.000 1.108 218 H CB -1.070 28.690 29.762 -0.003 0.000 1.569 218 H HN 0.614 nan 8.280 nan 0.000 0.399 219 R N -2.210 118.251 120.500 -0.064 0.000 3.913 219 R HA -0.255 4.085 4.340 0.001 0.000 0.308 219 R C -0.051 176.162 176.300 -0.145 0.000 1.225 219 R CA 1.377 57.434 56.100 -0.073 0.000 0.869 219 R CB -2.463 27.830 30.300 -0.013 0.000 1.266 219 R HN 0.872 nan 8.270 nan 0.000 0.534 220 D N 0.399 120.614 120.400 -0.309 0.000 2.399 220 D HA 0.116 4.756 4.640 0.001 0.000 0.241 220 D C -1.134 175.040 176.300 -0.210 0.000 1.133 220 D CA -1.457 52.358 54.000 -0.309 0.000 0.890 220 D CB 0.886 41.392 40.800 -0.491 0.000 1.201 220 D HN -0.133 nan 8.370 nan 0.000 0.432 221 P HA -0.037 nan 4.420 nan 0.000 0.218 221 P C 0.987 178.160 177.300 -0.211 0.000 1.146 221 P CA 1.046 64.023 63.100 -0.205 0.000 0.813 221 P CB 0.162 31.705 31.700 -0.263 0.000 0.778 222 G N -0.798 107.880 108.800 -0.204 0.000 2.848 222 G HA2 0.043 4.003 3.960 0.001 0.000 0.208 222 G HA3 0.043 4.003 3.960 0.001 0.000 0.208 222 G C 1.161 175.990 174.900 -0.118 0.000 1.152 222 G CA 0.513 45.520 45.100 -0.156 0.000 0.789 222 G HN 0.323 nan 8.290 nan 0.000 0.531 223 A N -0.010 122.735 122.820 -0.126 0.000 2.345 223 A HA 0.502 4.823 4.320 0.001 0.000 0.225 223 A C 0.785 178.316 177.584 -0.089 0.000 1.243 223 A CA -0.548 51.438 52.037 -0.086 0.000 0.875 223 A CB -0.071 18.866 19.000 -0.104 0.000 0.929 223 A HN 0.342 nan 8.150 nan 0.000 0.502 224 L N 1.060 122.221 121.223 -0.103 0.000 2.615 224 L HA 0.142 4.483 4.340 0.001 0.000 0.284 224 L C -0.449 176.347 176.870 -0.124 0.000 1.237 224 L CA 0.914 55.693 54.840 -0.102 0.000 0.905 224 L CB 0.433 42.430 42.059 -0.103 0.000 1.149 224 L HN 0.065 nan 8.230 nan 0.000 0.499 225 V N 4.912 124.718 119.914 -0.180 0.000 2.448 225 V HA 0.435 4.556 4.120 0.001 0.000 0.295 225 V C 0.191 176.017 176.094 -0.447 0.000 1.025 225 V CA -0.559 61.531 62.300 -0.350 0.000 0.859 225 V CB 1.795 33.300 31.823 -0.531 0.000 0.988 225 V HN 0.877 nan 8.190 nan 0.000 0.431 226 T N 4.862 119.204 114.554 -0.353 0.000 2.795 226 T HA 0.628 4.978 4.350 0.001 0.000 0.282 226 T C -0.843 173.669 174.700 -0.314 0.000 0.980 226 T CA -0.078 61.888 62.100 -0.223 0.000 1.012 226 T CB 0.564 69.392 68.868 -0.067 0.000 0.936 226 T HN 0.419 nan 8.240 nan 0.000 0.457 227 Y N 1.170 121.462 120.300 -0.013 0.000 2.453 227 Y HA 0.567 5.117 4.550 0.000 0.000 0.326 227 Y C 0.990 176.844 175.900 -0.076 0.000 1.186 227 Y CA -0.904 57.183 58.100 -0.021 0.000 1.200 227 Y CB 1.392 39.851 38.460 -0.001 0.000 1.247 227 Y HN 0.657 nan 8.280 nan 0.000 0.482 228 S N 0.116 115.868 115.700 0.086 0.000 2.607 228 S HA 0.975 5.445 4.470 0.001 0.000 0.303 228 S C -0.290 174.275 174.600 -0.058 0.000 1.086 228 S CA -0.244 57.910 58.200 -0.077 0.000 0.995 228 S CB 1.977 65.074 63.200 -0.171 0.000 1.084 228 S HN 1.058 nan 8.310 nan 0.000 0.507 229 G N -0.374 108.337 108.800 -0.149 0.000 2.749 229 G HA2 0.858 4.818 3.960 0.001 0.000 0.300 229 G HA3 0.858 4.818 3.960 0.001 0.000 0.300 229 G C -1.352 173.535 174.900 -0.021 0.000 1.352 229 G CA -0.464 44.614 45.100 -0.037 0.000 0.789 229 G HN 1.494 nan 8.290 nan 0.000 0.509 230 A N -1.820 121.068 122.820 0.114 0.000 2.606 230 A HA 1.072 5.393 4.320 0.001 0.000 0.293 230 A C -0.581 177.128 177.584 0.208 0.000 1.082 230 A CA 0.206 52.327 52.037 0.141 0.000 0.685 230 A CB 1.372 20.469 19.000 0.162 0.000 1.284 230 A HN 2.512 nan 8.150 nan 0.000 0.408 231 A N -0.355 122.595 122.820 0.218 0.000 2.610 231 A HA 0.724 5.045 4.320 0.001 0.000 0.291 231 A C -1.616 176.087 177.584 0.198 0.000 1.086 231 A CA -0.399 51.778 52.037 0.234 0.000 0.677 231 A CB 0.972 20.156 19.000 0.306 0.000 1.278 231 A HN 1.624 nan 8.150 nan 0.000 0.414 232 V N 1.669 121.675 119.914 0.153 0.000 2.370 232 V HA 0.387 4.508 4.120 0.001 0.000 0.283 232 V C -0.364 175.785 176.094 0.093 0.000 1.023 232 V CA -0.459 61.912 62.300 0.118 0.000 0.857 232 V CB 0.984 32.862 31.823 0.092 0.000 0.985 232 V HN 0.721 nan 8.190 nan 0.000 0.443 233 L N 4.226 125.488 121.223 0.064 0.000 2.467 233 L HA 0.192 4.533 4.340 0.001 0.000 0.270 233 L C 1.756 178.638 176.870 0.019 0.000 1.205 233 L CA 0.602 55.455 54.840 0.022 0.000 0.828 233 L CB -0.079 41.957 42.059 -0.038 0.000 1.101 233 L HN 0.675 nan 8.230 nan 0.000 0.479 234 K N 0.732 121.139 120.400 0.012 0.000 2.097 234 K HA -0.085 4.236 4.320 0.001 0.000 0.206 234 K C 0.509 177.111 176.600 0.003 0.000 1.049 234 K CA 1.383 57.677 56.287 0.012 0.000 0.933 234 K CB 0.123 32.629 32.500 0.009 0.000 0.717 234 K HN 0.726 nan 8.250 nan 0.000 0.442 235 S N 0.573 116.267 115.700 -0.010 0.000 3.315 235 S HA 0.129 4.599 4.470 0.001 0.000 0.195 235 S C 0.430 175.017 174.600 -0.023 0.000 1.394 235 S CA -0.338 57.853 58.200 -0.015 0.000 0.983 235 S CB 1.038 64.225 63.200 -0.021 0.000 1.370 235 S HN 0.305 nan 8.310 nan 0.000 0.491 236 S N 1.638 117.333 115.700 -0.009 0.000 2.514 236 S HA 0.122 4.592 4.470 0.001 0.000 0.223 236 S C 1.054 175.655 174.600 0.001 0.000 1.046 236 S CA 0.291 58.486 58.200 -0.008 0.000 0.914 236 S CB -0.269 62.937 63.200 0.010 0.000 0.807 236 S HN 0.517 nan 8.310 nan 0.000 0.497 237 Q N 0.712 120.516 119.800 0.007 0.000 4.405 237 Q HA -0.186 4.154 4.340 0.001 0.000 0.239 237 Q C -0.077 175.933 176.000 0.017 0.000 2.552 237 Q CA 2.096 57.905 55.803 0.010 0.000 0.340 237 Q CB -1.880 26.862 28.738 0.007 0.000 0.222 237 Q HN 0.633 nan 8.270 nan 0.000 0.578 238 N N 1.118 119.830 118.700 0.021 0.000 2.575 238 N HA 0.131 4.872 4.740 0.001 0.000 0.275 238 N C 0.300 175.836 175.510 0.043 0.000 1.202 238 N CA -0.004 53.064 53.050 0.030 0.000 0.945 238 N CB 0.270 38.774 38.487 0.029 0.000 1.247 238 N HN 0.250 nan 8.380 nan 0.000 0.510 239 K N 0.686 121.110 120.400 0.039 0.000 2.211 239 K HA -0.142 4.178 4.320 0.001 0.000 0.204 239 K C 1.628 178.264 176.600 0.059 0.000 1.047 239 K CA 0.988 57.303 56.287 0.047 0.000 0.935 239 K CB 0.194 32.716 32.500 0.036 0.000 0.728 239 K HN 0.242 nan 8.250 nan 0.000 0.452 240 D N 0.448 120.882 120.400 0.057 0.000 2.194 240 D HA -0.137 4.503 4.640 0.001 0.000 0.204 240 D C 1.261 177.618 176.300 0.094 0.000 0.964 240 D CA 1.051 55.090 54.000 0.065 0.000 0.846 240 D CB 0.371 41.202 40.800 0.051 0.000 0.962 240 D HN 0.279 nan 8.370 nan 0.000 0.490 241 E N 0.325 120.586 120.200 0.102 0.000 2.033 241 E HA -0.024 4.326 4.350 0.001 0.000 0.189 241 E C 2.239 178.950 176.600 0.184 0.000 0.979 241 E CA 0.667 57.160 56.400 0.155 0.000 0.802 241 E CB -0.082 29.697 29.700 0.131 0.000 0.763 241 E HN 0.226 nan 8.360 nan 0.000 0.449 242 A N 1.780 124.679 122.820 0.131 0.000 1.986 242 A HA -0.272 4.048 4.320 0.001 0.000 0.220 242 A C 1.948 179.627 177.584 0.160 0.000 1.171 242 A CA 1.608 53.731 52.037 0.144 0.000 0.640 242 A CB -0.361 18.701 19.000 0.104 0.000 0.811 242 A HN 0.053 nan 8.150 nan 0.000 0.451 243 K N -0.771 119.704 120.400 0.126 0.000 2.062 243 K HA -0.064 4.256 4.320 0.001 0.000 0.205 243 K C 2.160 178.831 176.600 0.118 0.000 1.051 243 K CA 1.315 57.663 56.287 0.102 0.000 0.941 243 K CB -0.128 32.420 32.500 0.081 0.000 0.719 243 K HN 0.421 nan 8.250 nan 0.000 0.440 244 K N 0.203 120.707 120.400 0.173 0.000 2.057 244 K HA -0.146 4.175 4.320 0.001 0.000 0.207 244 K C 1.995 178.761 176.600 0.276 0.000 1.049 244 K CA 1.158 57.585 56.287 0.234 0.000 0.931 244 K CB -0.185 32.489 32.500 0.289 0.000 0.714 244 K HN 0.009 nan 8.250 nan 0.000 0.440 245 F N 1.436 121.381 119.950 -0.009 0.000 2.065 245 F HA -0.253 4.274 4.527 0.001 0.000 0.298 245 F C 1.839 177.533 175.800 -0.177 0.000 1.112 245 F CA 1.352 59.066 58.000 -0.476 0.000 1.212 245 F CB -0.633 37.916 39.000 -0.751 0.000 0.975 245 F HN -0.243 nan 8.300 nan 0.000 0.476 246 V N 0.449 120.188 119.914 -0.291 0.000 2.515 246 V HA -0.229 3.892 4.120 0.001 0.000 0.250 246 V C 2.722 178.733 176.094 -0.137 0.000 1.058 246 V CA 1.552 63.668 62.300 -0.307 0.000 1.064 246 V CB -1.515 30.247 31.823 -0.102 0.000 0.675 246 V HN 0.496 nan 8.190 nan 0.000 0.461 247 A N -0.838 121.975 122.820 -0.013 0.000 2.070 247 A HA -0.202 4.119 4.320 0.001 0.000 0.220 247 A C 2.032 179.651 177.584 0.059 0.000 1.159 247 A CA 1.736 53.795 52.037 0.038 0.000 0.656 247 A CB -0.553 18.500 19.000 0.090 0.000 0.800 247 A HN 0.556 nan 8.150 nan 0.000 0.453 248 F N 0.299 120.206 119.950 -0.072 0.000 2.147 248 F HA 0.044 4.572 4.527 0.001 0.000 0.291 248 F C 1.836 177.564 175.800 -0.120 0.000 1.093 248 F CA 1.211 59.196 58.000 -0.025 0.000 1.263 248 F CB -0.254 38.811 39.000 0.108 0.000 1.036 248 F HN 0.101 nan 8.300 nan 0.000 0.481 249 L N 0.182 121.268 121.223 -0.229 0.000 2.129 249 L HA -0.232 4.108 4.340 0.001 0.000 0.212 249 L C 2.448 179.198 176.870 -0.199 0.000 1.087 249 L CA 1.327 55.989 54.840 -0.296 0.000 0.757 249 L CB -1.133 40.671 42.059 -0.426 0.000 0.896 249 L HN 0.310 nan 8.230 nan 0.000 0.434 250 A N -0.400 122.328 122.820 -0.154 0.000 2.195 250 A HA 0.282 4.602 4.320 0.001 0.000 0.210 250 A C 1.291 178.813 177.584 -0.103 0.000 1.165 250 A CA 0.479 52.465 52.037 -0.085 0.000 0.806 250 A CB -0.394 18.582 19.000 -0.040 0.000 0.847 250 A HN 0.325 nan 8.150 nan 0.000 0.482 251 G N -0.739 107.953 108.800 -0.181 0.000 2.507 251 G HA2 0.363 4.323 3.960 0.001 0.000 0.271 251 G HA3 0.363 4.323 3.960 0.001 0.000 0.271 251 G C 0.563 175.332 174.900 -0.219 0.000 1.189 251 G CA -0.409 44.586 45.100 -0.175 0.000 0.859 251 G HN 0.310 nan 8.290 nan 0.000 0.542 252 K N 0.284 120.611 120.400 -0.122 0.000 2.113 252 K HA -0.174 4.146 4.320 0.001 0.000 0.208 252 K C 2.317 178.829 176.600 -0.147 0.000 1.047 252 K CA 2.051 58.285 56.287 -0.088 0.000 0.928 252 K CB 0.021 32.504 32.500 -0.029 0.000 0.716 252 K HN 0.666 nan 8.250 nan 0.000 0.446 253 E N 0.291 120.363 120.200 -0.212 0.000 2.047 253 E HA -0.123 4.227 4.350 0.001 0.000 0.191 253 E C 2.188 178.526 176.600 -0.437 0.000 0.987 253 E CA 1.379 57.657 56.400 -0.203 0.000 0.799 253 E CB -0.761 28.925 29.700 -0.024 0.000 0.752 253 E HN 0.372 nan 8.360 nan 0.000 0.449 254 G N 0.743 108.881 108.800 -1.103 0.000 2.402 254 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 254 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 254 G C 1.540 176.250 174.900 -0.318 0.000 1.162 254 G CA 0.457 44.930 45.100 -1.044 0.000 0.777 254 G HN 0.054 nan 8.290 nan 0.000 0.539 255 Q N 0.323 119.974 119.800 -0.249 0.000 2.112 255 Q HA -0.103 4.238 4.340 0.001 0.000 0.206 255 Q C 2.817 178.792 176.000 -0.042 0.000 0.987 255 Q CA 1.007 56.754 55.803 -0.093 0.000 0.858 255 Q CB -0.337 28.363 28.738 -0.064 0.000 0.905 255 Q HN 0.325 nan 8.270 nan 0.000 0.420 256 R N 0.423 120.891 120.500 -0.054 0.000 2.070 256 R HA -0.054 4.286 4.340 0.001 0.000 0.233 256 R C 2.214 178.527 176.300 0.023 0.000 1.137 256 R CA 1.312 57.406 56.100 -0.010 0.000 0.945 256 R CB -1.119 29.174 30.300 -0.010 0.000 0.845 256 R HN 0.303 nan 8.270 nan 0.000 0.430 257 A N 1.189 124.035 122.820 0.043 0.000 1.948 257 A HA -0.169 4.151 4.320 0.001 0.000 0.220 257 A C 2.236 179.874 177.584 0.090 0.000 1.177 257 A CA 1.402 53.498 52.037 0.097 0.000 0.636 257 A CB -0.475 18.642 19.000 0.195 0.000 0.815 257 A HN 0.243 nan 8.150 nan 0.000 0.449 258 L N -1.400 119.871 121.223 0.081 0.000 2.095 258 L HA 0.016 4.356 4.340 0.001 0.000 0.204 258 L C 2.349 179.275 176.870 0.093 0.000 1.080 258 L CA 2.371 57.268 54.840 0.094 0.000 0.759 258 L CB -0.738 41.382 42.059 0.101 0.000 0.914 258 L HN 0.257 nan 8.230 nan 0.000 0.439 259 T N -0.459 114.138 114.554 0.071 0.000 3.025 259 T HA -0.067 4.283 4.350 0.001 0.000 0.270 259 T C 1.544 176.305 174.700 0.102 0.000 1.126 259 T CA 0.999 63.149 62.100 0.083 0.000 1.105 259 T CB -0.193 68.698 68.868 0.038 0.000 0.884 259 T HN 0.520 nan 8.240 nan 0.000 0.522 260 A N -0.572 122.290 122.820 0.071 0.000 2.115 260 A HA 0.339 4.659 4.320 0.001 0.000 0.211 260 A C 2.096 179.700 177.584 0.033 0.000 1.169 260 A CA 0.323 52.368 52.037 0.013 0.000 0.787 260 A CB 0.099 19.101 19.000 0.003 0.000 0.858 260 A HN 0.386 nan 8.150 nan 0.000 0.474 261 V N -1.383 118.608 119.914 0.129 0.000 3.562 261 V HA 0.375 4.496 4.120 0.001 0.000 0.270 261 V C 0.401 176.658 176.094 0.273 0.000 1.418 261 V CA 0.502 62.894 62.300 0.153 0.000 1.033 261 V CB 0.017 31.881 31.823 0.069 0.000 0.820 261 V HN 0.491 nan 8.190 nan 0.000 0.441 262 R N 0.366 121.027 120.500 0.269 0.000 2.561 262 R HA 0.660 5.001 4.340 0.001 0.000 0.297 262 R C -0.081 176.177 176.300 -0.070 0.000 0.969 262 R CA 0.205 56.365 56.100 0.101 0.000 0.879 262 R CB 1.838 32.154 30.300 0.026 0.000 1.178 262 R HN 0.122 nan 8.270 nan 0.000 0.445 263 A N 4.424 126.899 122.820 -0.575 0.000 2.958 263 A HA 0.150 4.471 4.320 0.001 0.000 0.247 263 A C -0.536 176.852 177.584 -0.327 0.000 1.679 263 A CA -0.046 51.471 52.037 -0.866 0.000 1.345 263 A CB -0.476 17.791 19.000 -1.222 0.000 1.013 263 A HN 0.763 nan 8.150 nan 0.000 0.641 264 E N -0.134 119.962 120.200 -0.173 0.000 2.191 264 E HA 0.355 4.705 4.350 0.001 0.000 0.274 264 E C -1.374 175.179 176.600 -0.079 0.000 0.948 264 E CA -0.838 55.538 56.400 -0.040 0.000 0.802 264 E CB 1.050 30.755 29.700 0.008 0.000 1.137 264 E HN 0.500 nan 8.360 nan 0.000 0.397 265 Y N 2.053 122.363 120.300 0.016 0.000 2.605 265 Y HA 0.091 4.641 4.550 0.001 0.000 0.336 265 Y C -1.969 173.957 175.900 0.042 0.000 1.111 265 Y CA -1.915 56.199 58.100 0.024 0.000 1.422 265 Y CB -0.228 38.244 38.460 0.020 0.000 1.193 265 Y HN 0.264 nan 8.280 nan 0.000 0.526 266 P HA 0.037 nan 4.420 nan 0.000 0.267 266 P C 0.409 177.776 177.300 0.111 0.000 1.205 266 P CA 0.163 63.314 63.100 0.085 0.000 0.765 266 P CB 0.765 32.489 31.700 0.040 0.000 0.828 267 L N 1.910 123.193 121.223 0.101 0.000 2.446 267 L HA 0.055 4.396 4.340 0.001 0.000 0.219 267 L C 1.097 177.991 176.870 0.040 0.000 1.116 267 L CA 0.435 55.331 54.840 0.094 0.000 0.844 267 L CB -0.381 41.739 42.059 0.101 0.000 0.970 267 L HN 0.480 nan 8.230 nan 0.000 0.457 268 N N 2.067 120.782 118.700 0.025 0.000 2.411 268 N HA 0.071 4.811 4.740 0.001 0.000 0.259 268 N C -1.596 173.896 175.510 -0.031 0.000 1.103 268 N CA -1.309 51.743 53.050 0.003 0.000 0.954 268 N CB 1.273 39.770 38.487 0.018 0.000 1.085 268 N HN -0.084 nan 8.380 nan 0.000 0.485 269 P HA -0.116 nan 4.420 nan 0.000 0.236 269 P C -0.063 177.049 177.300 -0.313 0.000 1.172 269 P CA 1.040 64.010 63.100 -0.216 0.000 0.759 269 P CB 0.133 31.670 31.700 -0.272 0.000 0.843 270 H N -1.437 117.635 119.070 0.003 0.000 2.652 270 H HA 0.203 4.759 4.556 0.000 0.000 0.274 270 H C 0.558 175.883 175.328 -0.004 0.000 1.021 270 H CA -0.048 55.999 56.048 -0.001 0.000 1.187 270 H CB 0.712 30.470 29.762 -0.006 0.000 1.505 270 H HN -0.003 nan 8.280 nan 0.000 0.530 271 V N 2.181 122.137 119.914 0.070 0.000 2.509 271 V HA 0.161 4.281 4.120 0.001 0.000 0.284 271 V C 0.395 176.503 176.094 0.023 0.000 1.047 271 V CA -0.550 61.774 62.300 0.040 0.000 0.952 271 V CB 2.312 34.147 31.823 0.021 0.000 0.988 271 V HN -0.116 nan 8.190 nan 0.000 0.469 272 V N 3.776 123.700 119.914 0.017 0.000 2.409 272 V HA 0.361 4.481 4.120 0.001 0.000 0.291 272 V C 0.383 176.476 176.094 -0.002 0.000 1.020 272 V CA -0.252 62.053 62.300 0.007 0.000 0.848 272 V CB 1.856 33.684 31.823 0.009 0.000 0.990 272 V HN 0.961 nan 8.190 nan 0.000 0.430 273 S N 3.120 118.814 115.700 -0.010 0.000 2.593 273 S HA 0.058 4.529 4.470 0.001 0.000 0.269 273 S C 1.407 175.998 174.600 -0.015 0.000 1.334 273 S CA 0.581 58.779 58.200 -0.004 0.000 1.015 273 S CB 1.322 64.505 63.200 -0.029 0.000 0.912 273 S HN 0.914 nan 8.310 nan 0.000 0.541 274 T N 3.009 117.542 114.554 -0.035 0.000 3.088 274 T HA 0.219 4.570 4.350 0.001 0.000 0.259 274 T C -0.046 174.482 174.700 -0.287 0.000 1.122 274 T CA 0.534 62.530 62.100 -0.174 0.000 1.095 274 T CB -0.464 68.243 68.868 -0.268 0.000 0.930 274 T HN 0.467 nan 8.240 nan 0.000 0.508 275 F N 1.341 121.220 119.950 -0.118 0.000 2.450 275 F HA 0.454 4.981 4.527 0.000 0.000 0.328 275 F C 0.992 176.702 175.800 -0.151 0.000 1.068 275 F CA -1.253 56.652 58.000 -0.158 0.000 1.007 275 F CB 0.681 39.487 39.000 -0.323 0.000 1.251 275 F HN -0.241 nan 8.300 nan 0.000 0.492 276 N N 2.759 121.552 118.700 0.155 0.000 3.178 276 N HA 0.176 4.917 4.740 0.001 0.000 0.300 276 N C -1.275 174.288 175.510 0.088 0.000 1.242 276 N CA 0.181 53.327 53.050 0.159 0.000 1.192 276 N CB -0.300 38.373 38.487 0.309 0.000 1.463 276 N HN 0.319 nan 8.380 nan 0.000 0.539 277 L N 1.376 122.551 121.223 -0.081 0.000 2.287 277 L HA 0.337 4.678 4.340 0.001 0.000 0.287 277 L C 1.055 177.897 176.870 -0.046 0.000 1.022 277 L CA -0.852 53.870 54.840 -0.196 0.000 0.814 277 L CB 1.345 43.028 42.059 -0.627 0.000 1.217 277 L HN 0.296 nan 8.230 nan 0.000 0.420 278 E N 3.979 124.207 120.200 0.047 0.000 2.405 278 E HA 0.352 4.702 4.350 0.001 0.000 0.253 278 E C -2.442 174.223 176.600 0.108 0.000 1.257 278 E CA -1.956 54.472 56.400 0.046 0.000 0.960 278 E CB -0.019 29.675 29.700 -0.010 0.000 1.077 278 E HN 0.263 nan 8.360 nan 0.000 0.512 279 P HA -0.016 nan 4.420 nan 0.000 0.263 279 P C 0.360 177.717 177.300 0.096 0.000 1.195 279 P CA 0.213 63.356 63.100 0.071 0.000 0.762 279 P CB 0.416 32.132 31.700 0.027 0.000 0.799 280 I N 3.786 124.449 120.570 0.155 0.000 2.145 280 I HA -0.380 3.791 4.170 0.001 0.000 0.244 280 I C 1.892 178.007 176.117 -0.004 0.000 1.075 280 I CA 2.054 63.405 61.300 0.084 0.000 1.332 280 I CB -0.280 37.802 38.000 0.137 0.000 1.033 280 I HN 0.411 nan 8.210 nan 0.000 0.410 281 A N 0.434 123.268 122.820 0.023 0.000 1.958 281 A HA -0.347 3.973 4.320 0.001 0.000 0.221 281 A C 2.347 179.926 177.584 -0.008 0.000 1.178 281 A CA 2.334 54.376 52.037 0.009 0.000 0.642 281 A CB -0.763 18.242 19.000 0.008 0.000 0.816 281 A HN 0.573 nan 8.150 nan 0.000 0.453 282 K N -0.260 120.132 120.400 -0.013 0.000 2.362 282 K HA 0.022 4.342 4.320 0.001 0.000 0.200 282 K C 1.581 178.152 176.600 -0.048 0.000 1.046 282 K CA 0.743 57.017 56.287 -0.022 0.000 0.952 282 K CB -0.319 32.170 32.500 -0.017 0.000 0.753 282 K HN 0.533 nan 8.250 nan 0.000 0.466 283 L N 0.861 122.029 121.223 -0.091 0.000 2.191 283 L HA -0.095 4.246 4.340 0.001 0.000 0.212 283 L C 0.191 177.030 176.870 -0.053 0.000 1.103 283 L CA 1.061 55.827 54.840 -0.123 0.000 0.769 283 L CB -0.419 41.502 42.059 -0.230 0.000 0.908 283 L HN 0.314 nan 8.230 nan 0.000 0.438 284 E N -0.942 119.237 120.200 -0.035 0.000 2.340 284 E HA -0.185 4.165 4.350 0.001 0.000 0.240 284 E C 0.196 176.778 176.600 -0.030 0.000 1.154 284 E CA 0.090 56.483 56.400 -0.011 0.000 0.717 284 E CB -1.358 28.353 29.700 0.018 0.000 1.250 284 E HN 0.510 nan 8.360 nan 0.000 0.386 285 A N 1.426 124.224 122.820 -0.037 0.000 2.407 285 A HA 0.448 4.768 4.320 0.001 0.000 0.248 285 A C -1.490 176.085 177.584 -0.016 0.000 1.082 285 A CA -0.823 51.188 52.037 -0.043 0.000 0.785 285 A CB 0.246 19.217 19.000 -0.049 0.000 1.020 285 A HN 0.086 nan 8.150 nan 0.000 0.489 286 P HA 0.127 nan 4.420 nan 0.000 0.276 286 P C -0.926 176.385 177.300 0.018 0.000 1.252 286 P CA -0.404 62.686 63.100 -0.017 0.000 0.802 286 P CB 0.687 32.359 31.700 -0.047 0.000 1.035 287 Q N 0.767 120.580 119.800 0.021 0.000 2.296 287 Q HA 0.466 4.807 4.340 0.001 0.000 0.257 287 Q C -1.435 174.583 176.000 0.029 0.000 0.942 287 Q CA -0.612 55.214 55.803 0.038 0.000 0.939 287 Q CB 0.955 29.708 28.738 0.025 0.000 1.198 287 Q HN 0.317 nan 8.270 nan 0.000 0.429 288 V N 3.770 123.714 119.914 0.049 0.000 2.686 288 V HA 0.462 4.582 4.120 0.001 0.000 0.306 288 V C -0.415 175.711 176.094 0.052 0.000 1.065 288 V CA -0.293 62.028 62.300 0.035 0.000 0.894 288 V CB 2.167 34.000 31.823 0.016 0.000 1.004 288 V HN 1.015 nan 8.190 nan 0.000 0.424 289 S N 5.998 121.722 115.700 0.041 0.000 2.587 289 S HA 0.655 5.125 4.470 0.001 0.000 0.260 289 S C 0.602 175.234 174.600 0.052 0.000 1.353 289 S CA 0.110 58.340 58.200 0.049 0.000 0.995 289 S CB 0.903 64.128 63.200 0.040 0.000 0.912 289 S HN 2.151 nan 8.310 nan 0.000 0.568 290 A N 1.235 124.089 122.820 0.057 0.000 2.466 290 A HA 0.463 4.784 4.320 0.001 0.000 0.238 290 A C 0.752 178.354 177.584 0.029 0.000 1.074 290 A CA -0.274 51.787 52.037 0.041 0.000 0.774 290 A CB -0.613 18.407 19.000 0.034 0.000 1.015 290 A HN 0.855 nan 8.150 nan 0.000 0.498 291 T N 1.589 116.154 114.554 0.019 0.000 2.910 291 T HA 0.523 4.873 4.350 0.001 0.000 0.293 291 T C 0.733 175.444 174.700 0.019 0.000 1.015 291 T CA 0.438 62.548 62.100 0.017 0.000 1.094 291 T CB 0.802 69.677 68.868 0.011 0.000 0.968 291 T HN 0.966 nan 8.240 nan 0.000 0.521 292 T N -1.296 113.273 114.554 0.025 0.000 2.927 292 T HA 0.472 4.822 4.350 0.001 0.000 0.286 292 T C 1.411 176.128 174.700 0.028 0.000 1.040 292 T CA -0.855 61.260 62.100 0.026 0.000 1.010 292 T CB 0.810 69.694 68.868 0.027 0.000 1.177 292 T HN 0.127 nan 8.240 nan 0.000 0.546 293 V N 0.981 120.911 119.914 0.026 0.000 2.287 293 V HA -0.159 3.962 4.120 0.001 0.000 0.248 293 V C 2.945 179.061 176.094 0.037 0.000 1.053 293 V CA 2.498 64.815 62.300 0.028 0.000 1.027 293 V CB -1.020 30.817 31.823 0.023 0.000 0.646 293 V HN 1.018 nan 8.190 nan 0.000 0.447 294 S N -1.037 114.684 115.700 0.035 0.000 2.423 294 S HA -0.180 4.291 4.470 0.001 0.000 0.231 294 S C 1.892 176.540 174.600 0.080 0.000 1.014 294 S CA 1.217 59.443 58.200 0.043 0.000 0.965 294 S CB -0.194 63.017 63.200 0.019 0.000 0.785 294 S HN 0.660 nan 8.310 nan 0.000 0.495 295 E N 0.833 121.077 120.200 0.072 0.000 2.107 295 E HA -0.029 4.322 4.350 0.001 0.000 0.191 295 E C 2.043 178.690 176.600 0.079 0.000 0.982 295 E CA 0.763 57.221 56.400 0.097 0.000 0.809 295 E CB 0.109 29.845 29.700 0.060 0.000 0.756 295 E HN 0.351 nan 8.360 nan 0.000 0.459 296 K N 0.364 120.796 120.400 0.053 0.000 2.167 296 K HA -0.124 4.196 4.320 0.001 0.000 0.203 296 K C 2.088 178.717 176.600 0.049 0.000 1.052 296 K CA 1.095 57.404 56.287 0.036 0.000 0.956 296 K CB 0.100 32.618 32.500 0.031 0.000 0.735 296 K HN -0.002 nan 8.250 nan 0.000 0.451 297 E N 1.221 121.461 120.200 0.066 0.000 2.047 297 E HA -0.237 4.113 4.350 0.001 0.000 0.191 297 E C 1.967 178.633 176.600 0.110 0.000 0.987 297 E CA 1.603 58.046 56.400 0.071 0.000 0.799 297 E CB -0.327 29.410 29.700 0.062 0.000 0.752 297 E HN 0.295 nan 8.360 nan 0.000 0.449 298 H N 0.255 119.331 119.070 0.010 0.000 2.319 298 H HA 0.053 4.610 4.556 0.001 0.000 0.299 298 H C 1.792 177.126 175.328 0.010 0.000 1.092 298 H CA 2.498 58.551 56.048 0.008 0.000 1.302 298 H CB -0.724 29.040 29.762 0.003 0.000 1.373 298 H HN 0.252 nan 8.280 nan 0.000 0.497 299 A N -0.802 121.952 122.820 -0.110 0.000 2.015 299 A HA -0.114 4.207 4.320 0.001 0.000 0.219 299 A C 2.505 180.050 177.584 -0.065 0.000 1.163 299 A CA 1.779 53.707 52.037 -0.181 0.000 0.646 299 A CB -0.810 18.113 19.000 -0.129 0.000 0.806 299 A HN 0.567 nan 8.150 nan 0.000 0.448 300 T N -0.858 113.695 114.554 -0.001 0.000 2.737 300 T HA -0.104 4.246 4.350 0.001 0.000 0.265 300 T C 2.086 176.806 174.700 0.033 0.000 1.038 300 T CA 1.359 63.477 62.100 0.030 0.000 1.144 300 T CB -0.193 68.700 68.868 0.041 0.000 0.866 300 T HN 0.515 nan 8.240 nan 0.000 0.434 301 R N 0.392 120.919 120.500 0.045 0.000 2.120 301 R HA 0.034 4.375 4.340 0.001 0.000 0.234 301 R C 2.326 178.649 176.300 0.039 0.000 1.123 301 R CA 0.971 57.104 56.100 0.055 0.000 0.975 301 R CB -0.374 29.981 30.300 0.091 0.000 0.866 301 R HN 0.364 nan 8.270 nan 0.000 0.446 302 L N 0.130 121.356 121.223 0.004 0.000 2.141 302 L HA -0.170 4.170 4.340 0.001 0.000 0.209 302 L C 2.055 178.934 176.870 0.014 0.000 1.094 302 L CA 0.411 55.243 54.840 -0.015 0.000 0.763 302 L CB -0.180 41.815 42.059 -0.107 0.000 0.908 302 L HN 0.228 nan 8.230 nan 0.000 0.437 303 L N -0.218 121.023 121.223 0.030 0.000 2.275 303 L HA -0.170 4.170 4.340 0.001 0.000 0.215 303 L C 2.242 179.145 176.870 0.054 0.000 1.119 303 L CA 1.684 56.568 54.840 0.072 0.000 0.790 303 L CB -0.398 41.719 42.059 0.097 0.000 0.919 303 L HN 0.271 nan 8.230 nan 0.000 0.443 304 E N -1.822 118.401 120.200 0.038 0.000 2.140 304 E HA -0.116 4.235 4.350 0.001 0.000 0.191 304 E C 1.973 178.586 176.600 0.022 0.000 0.973 304 E CA 0.382 56.799 56.400 0.029 0.000 0.829 304 E CB -0.109 29.608 29.700 0.029 0.000 0.781 304 E HN 0.541 nan 8.360 nan 0.000 0.466 305 Q N 0.384 120.198 119.800 0.023 0.000 2.291 305 Q HA -0.040 4.301 4.340 0.001 0.000 0.205 305 Q C 1.919 177.924 176.000 0.008 0.000 0.970 305 Q CA 1.136 56.950 55.803 0.018 0.000 0.876 305 Q CB 0.040 28.793 28.738 0.025 0.000 0.935 305 Q HN 0.209 nan 8.270 nan 0.000 0.455 306 A N -0.535 122.290 122.820 0.008 0.000 2.147 306 A HA 0.308 4.629 4.320 0.001 0.000 0.211 306 A C 1.549 179.124 177.584 -0.015 0.000 1.160 306 A CA 0.886 52.918 52.037 -0.008 0.000 0.781 306 A CB 0.125 19.120 19.000 -0.008 0.000 0.842 306 A HN 0.427 nan 8.150 nan 0.000 0.475 307 G N -1.737 107.063 108.800 -0.000 0.000 2.176 307 G HA2 -0.303 3.657 3.960 0.001 0.000 0.232 307 G HA3 -0.303 3.657 3.960 0.001 0.000 0.232 307 G C 0.788 175.691 174.900 0.005 0.000 0.986 307 G CA 0.622 45.719 45.100 -0.005 0.000 0.643 307 G HN 0.349 nan 8.290 nan 0.000 0.522 308 M N -0.679 118.938 119.600 0.028 0.000 2.068 308 M HA 0.442 4.922 4.480 0.001 0.000 0.220 308 M C 1.245 177.570 176.300 0.041 0.000 1.246 308 M CA 1.156 56.485 55.300 0.049 0.000 1.126 308 M CB -0.148 32.522 32.600 0.117 0.000 1.088 308 M HN 0.151 nan 8.290 nan 0.000 0.435 309 K N 0.000 120.445 120.400 0.076 0.000 2.780 309 K HA 0.000 4.320 4.320 0.001 0.000 0.191 309 K CA 0.000 56.328 56.287 0.068 0.000 0.838 309 K CB 0.000 32.525 32.500 0.042 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543