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 2bas_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDPLDILTNI DDVLPYYQAI FSAEEQKVVG YEVLGRILAD SEIQSLGPFF DATA SEQUENCE LDAGIPEEYK LEVDNRIIRQ ALDRFLEADS DLLIFXNQDA NLLXLDHGES DATA SEQUENCE FLELLKEYEA KGIELHRFVL EITEHNFEGD IEQLYHXLAY YRTYGIKIAV DATA SEQUENCE DNIGKESSNL DRIALLSPDL LKIDLQALKX XXXSPSYEHV LYSISLLARK DATA SEQUENCE IGAALLYEDI EANFQLQYAW RNGGRYFQGY YLVSPSETFL ERDVLKQRLK DATA SEQUENCE TEFHQFITHE KKKLETVYEH SEQFYKRVHQ AVTSLRKNNL SSDDDFIKKL DATA SEQUENCE AEELTDCSFR IYXCDEEGDQ LTGNVFKQDG EWIYQPEYAE KNWSWRPYFL DATA SEQUENCE ENIXRXRNLR KGFFSDLYSD LETGEXIRTF SYPXDDQXYL FIDLPYSYLY DATA SEQUENCE EQDGLI 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.865 176.870 -0.009 0.000 1.165 2 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 2 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 3 D N 4.332 124.721 120.400 -0.017 0.000 2.382 3 D HA 0.149 4.789 4.640 -0.001 0.000 0.245 3 D C -1.700 174.598 176.300 -0.002 0.000 1.120 3 D CA -1.226 52.770 54.000 -0.008 0.000 0.890 3 D CB 2.142 42.929 40.800 -0.021 0.000 1.201 3 D HN 0.223 nan 8.370 nan 0.000 0.433 4 P HA -0.126 nan 4.420 nan 0.000 0.219 4 P C 1.408 178.705 177.300 -0.004 0.000 1.146 4 P CA 0.436 63.607 63.100 0.118 0.000 0.808 4 P CB 0.226 32.014 31.700 0.146 0.000 0.779 5 L N -0.133 121.066 121.223 -0.041 0.000 2.109 5 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 5 L C 1.495 178.323 176.870 -0.070 0.000 1.086 5 L CA 1.981 56.781 54.840 -0.067 0.000 0.760 5 L CB -1.206 40.817 42.059 -0.060 0.000 0.910 5 L HN -0.155 nan 8.230 nan 0.000 0.437 6 D N -0.261 120.097 120.400 -0.069 0.000 2.144 6 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 6 D C 2.291 178.523 176.300 -0.112 0.000 0.984 6 D CA 1.765 55.720 54.000 -0.076 0.000 0.834 6 D CB -0.051 40.709 40.800 -0.066 0.000 0.955 6 D HN 0.437 nan 8.370 nan 0.000 0.465 7 I N 0.293 120.760 120.570 -0.172 0.000 2.233 7 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 7 I C 2.425 178.419 176.117 -0.204 0.000 1.093 7 I CA 0.565 61.701 61.300 -0.273 0.000 1.380 7 I CB -0.111 37.541 38.000 -0.580 0.000 1.067 7 I HN -0.067 nan 8.210 nan 0.000 0.413 8 L N 0.350 121.486 121.223 -0.145 0.000 2.056 8 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 8 L C 2.703 179.558 176.870 -0.025 0.000 1.078 8 L CA 1.925 56.732 54.840 -0.055 0.000 0.749 8 L CB -0.857 41.185 42.059 -0.028 0.000 0.901 8 L HN 0.421 nan 8.230 nan 0.000 0.433 9 T N -4.552 109.979 114.554 -0.038 0.000 3.067 9 T HA -0.013 4.337 4.350 -0.001 0.000 0.261 9 T C 1.250 175.935 174.700 -0.024 0.000 1.110 9 T CA 0.443 62.531 62.100 -0.020 0.000 1.113 9 T CB -0.198 68.658 68.868 -0.020 0.000 0.917 9 T HN 0.200 nan 8.240 nan 0.000 0.499 10 N N 0.826 119.499 118.700 -0.045 0.000 2.376 10 N HA 0.315 5.055 4.740 -0.001 0.000 0.249 10 N C 1.064 176.546 175.510 -0.047 0.000 1.140 10 N CA -0.107 52.917 53.050 -0.044 0.000 0.870 10 N CB 0.331 38.785 38.487 -0.055 0.000 1.124 10 N HN 0.405 nan 8.380 nan 0.000 0.505 11 I N 0.525 121.075 120.570 -0.034 0.000 2.502 11 I HA -0.273 3.897 4.170 -0.001 0.000 0.258 11 I C 0.965 177.077 176.117 -0.009 0.000 1.172 11 I CA 1.393 62.679 61.300 -0.024 0.000 1.430 11 I CB 0.302 38.309 38.000 0.012 0.000 1.086 11 I HN 0.013 nan 8.210 nan 0.000 0.440 12 D N 0.614 121.011 120.400 -0.005 0.000 2.224 12 D HA -0.141 4.499 4.640 -0.001 0.000 0.205 12 D C 1.553 177.851 176.300 -0.002 0.000 0.965 12 D CA 0.916 54.918 54.000 0.003 0.000 0.852 12 D CB -0.245 40.559 40.800 0.006 0.000 0.947 12 D HN 0.428 nan 8.370 nan 0.000 0.494 13 D N 0.538 120.928 120.400 -0.017 0.000 2.312 13 D HA -0.033 4.606 4.640 -0.001 0.000 0.211 13 D C 0.703 176.989 176.300 -0.023 0.000 0.964 13 D CA 0.104 54.092 54.000 -0.020 0.000 0.877 13 D CB 0.360 41.140 40.800 -0.032 0.000 0.924 13 D HN 0.021 nan 8.370 nan 0.000 0.515 14 V N 2.084 121.980 119.914 -0.030 0.000 2.788 14 V HA 0.063 4.182 4.120 -0.001 0.000 0.307 14 V C 0.523 176.620 176.094 0.005 0.000 1.069 14 V CA 0.382 62.665 62.300 -0.028 0.000 1.173 14 V CB 0.413 32.219 31.823 -0.029 0.000 0.925 14 V HN 0.096 nan 8.190 nan 0.000 0.492 15 L N 4.107 125.335 121.223 0.009 0.000 2.518 15 L HA 0.794 5.133 4.340 -0.001 0.000 0.257 15 L C -3.017 173.870 176.870 0.030 0.000 0.980 15 L CA -2.068 52.792 54.840 0.034 0.000 0.837 15 L CB 2.710 44.806 42.059 0.060 0.000 1.410 15 L HN 0.325 nan 8.230 nan 0.000 0.410 16 P HA 0.330 nan 4.420 nan 0.000 0.284 16 P C -1.675 175.518 177.300 -0.178 0.000 1.253 16 P CA 0.083 63.103 63.100 -0.133 0.000 0.800 16 P CB 0.979 32.537 31.700 -0.238 0.000 0.961 17 Y N 1.599 121.628 120.300 -0.451 0.000 2.631 17 Y HA 0.528 5.078 4.550 -0.001 0.000 0.328 17 Y C -0.008 175.515 175.900 -0.629 0.000 1.118 17 Y CA -0.529 57.321 58.100 -0.418 0.000 1.206 17 Y CB 1.346 39.738 38.460 -0.114 0.000 1.337 17 Y HN 0.311 nan 8.280 nan 0.000 0.515 18 Y N -0.092 120.274 120.300 0.111 0.000 2.524 18 Y HA 0.493 5.042 4.550 -0.001 0.000 0.347 18 Y C -0.702 175.344 175.900 0.243 0.000 1.005 18 Y CA -1.134 57.073 58.100 0.178 0.000 1.025 18 Y CB 2.085 40.585 38.460 0.066 0.000 1.275 18 Y HN 0.345 nan 8.280 nan 0.000 0.460 19 Q N 1.792 121.865 119.800 0.454 0.000 2.292 19 Q HA 0.792 5.131 4.340 -0.001 0.000 0.270 19 Q C -1.170 174.980 176.000 0.249 0.000 1.024 19 Q CA -0.882 55.110 55.803 0.315 0.000 0.768 19 Q CB 1.842 30.681 28.738 0.168 0.000 1.250 19 Q HN 0.911 nan 8.270 nan 0.000 0.447 20 A N 4.240 127.130 122.820 0.117 0.000 2.445 20 A HA 0.456 4.776 4.320 -0.001 0.000 0.242 20 A C -0.474 176.843 177.584 -0.445 0.000 1.075 20 A CA -0.003 51.778 52.037 -0.427 0.000 0.777 20 A CB 0.226 18.850 19.000 -0.628 0.000 1.013 20 A HN 0.771 nan 8.150 nan 0.000 0.493 21 I N 1.066 121.258 120.570 -0.630 0.000 2.433 21 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 21 I C -1.065 174.807 176.117 -0.410 0.000 1.001 21 I CA -0.139 60.926 61.300 -0.390 0.000 1.119 21 I CB 1.680 39.399 38.000 -0.469 0.000 1.289 21 I HN 0.544 nan 8.210 nan 0.000 0.438 22 F N 3.464 123.508 119.950 0.157 0.000 2.450 22 F HA 0.402 4.928 4.527 -0.001 0.000 0.332 22 F C 0.835 176.892 175.800 0.429 0.000 1.093 22 F CA -0.430 57.732 58.000 0.270 0.000 1.003 22 F CB 1.814 40.994 39.000 0.299 0.000 1.151 22 F HN 0.302 nan 8.300 nan 0.000 0.474 23 S N 1.083 117.103 115.700 0.532 0.000 2.580 23 S HA 0.511 4.981 4.470 -0.001 0.000 0.274 23 S C 0.839 175.721 174.600 0.470 0.000 1.329 23 S CA -0.002 58.448 58.200 0.417 0.000 1.036 23 S CB 1.110 64.491 63.200 0.303 0.000 0.919 23 S HN 0.780 nan 8.310 nan 0.000 0.515 24 A N 3.693 126.693 122.820 0.301 0.000 1.956 24 A HA 0.155 4.475 4.320 -0.001 0.000 0.212 24 A C 1.695 179.459 177.584 0.301 0.000 1.188 24 A CA 0.705 53.001 52.037 0.432 0.000 0.675 24 A CB -0.557 18.590 19.000 0.244 0.000 0.845 24 A HN 0.837 nan 8.150 nan 0.000 0.455 25 E N 0.897 121.194 120.200 0.161 0.000 2.001 25 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 25 E C 0.396 177.093 176.600 0.163 0.000 0.994 25 E CA 1.134 57.610 56.400 0.128 0.000 0.815 25 E CB -0.217 29.524 29.700 0.068 0.000 0.770 25 E HN 0.629 nan 8.360 nan 0.000 0.453 26 E N 0.912 121.208 120.200 0.160 0.000 2.314 26 E HA 0.106 4.456 4.350 -0.001 0.000 0.262 26 E C -0.283 176.452 176.600 0.224 0.000 1.093 26 E CA -0.259 56.237 56.400 0.160 0.000 0.908 26 E CB 0.554 30.333 29.700 0.131 0.000 1.091 26 E HN 0.034 nan 8.360 nan 0.000 0.425 27 Q N 1.724 121.642 119.800 0.197 0.000 2.923 27 Q HA 0.214 4.553 4.340 -0.001 0.000 0.363 27 Q C -0.775 175.381 176.000 0.260 0.000 1.159 27 Q CA -0.267 55.672 55.803 0.227 0.000 1.073 27 Q CB -0.506 28.273 28.738 0.068 0.000 1.364 27 Q HN 0.449 nan 8.270 nan 0.000 0.466 28 K N -2.282 118.296 120.400 0.297 0.000 2.395 28 K HA 0.637 4.956 4.320 -0.001 0.000 0.245 28 K C -0.159 176.535 176.600 0.155 0.000 1.017 28 K CA -1.077 55.359 56.287 0.249 0.000 0.852 28 K CB 1.690 34.270 32.500 0.134 0.000 1.311 28 K HN -0.032 nan 8.250 nan 0.000 0.452 29 V N 0.918 120.788 119.914 -0.074 0.000 2.521 29 V HA 0.176 4.295 4.120 -0.001 0.000 0.286 29 V C 0.511 176.464 176.094 -0.234 0.000 1.034 29 V CA 0.100 62.154 62.300 -0.411 0.000 1.045 29 V CB 0.825 32.275 31.823 -0.623 0.000 0.974 29 V HN 0.777 nan 8.190 nan 0.000 0.480 30 V N 2.507 122.289 119.914 -0.219 0.000 3.621 30 V HA 0.829 4.949 4.120 -0.001 0.000 0.263 30 V C 0.938 176.959 176.094 -0.121 0.000 1.272 30 V CA 0.789 63.035 62.300 -0.089 0.000 1.080 30 V CB -0.582 31.265 31.823 0.040 0.000 0.816 30 V HN 1.534 nan 8.190 nan 0.000 0.451 31 G N -1.027 107.624 108.800 -0.247 0.000 2.340 31 G HA2 0.553 4.512 3.960 -0.001 0.000 0.299 31 G HA3 0.553 4.512 3.960 -0.001 0.000 0.299 31 G C -2.359 172.345 174.900 -0.326 0.000 1.291 31 G CA -0.673 44.367 45.100 -0.100 0.000 0.841 31 G HN 0.088 nan 8.290 nan 0.000 0.500 32 Y N -0.014 120.423 120.300 0.228 0.000 2.433 32 Y HA 0.520 5.070 4.550 -0.001 0.000 0.337 32 Y C 0.094 176.231 175.900 0.394 0.000 1.026 32 Y CA -0.778 57.477 58.100 0.258 0.000 1.037 32 Y CB 2.423 41.100 38.460 0.361 0.000 1.245 32 Y HN 0.652 nan 8.280 nan 0.000 0.443 33 E N 1.990 122.412 120.200 0.369 0.000 2.360 33 E HA 0.353 4.703 4.350 -0.001 0.000 0.269 33 E C -1.135 175.711 176.600 0.409 0.000 1.022 33 E CA -0.325 56.281 56.400 0.342 0.000 0.887 33 E CB 0.930 30.720 29.700 0.150 0.000 0.990 33 E HN 0.445 nan 8.360 nan 0.000 0.426 34 V N 6.604 126.739 119.914 0.368 0.000 2.385 34 V HA 0.211 4.331 4.120 -0.001 0.000 0.269 34 V C 0.108 176.278 176.094 0.127 0.000 1.043 34 V CA -0.250 62.208 62.300 0.264 0.000 0.906 34 V CB 0.501 32.512 31.823 0.313 0.000 0.995 34 V HN 0.546 nan 8.190 nan 0.000 0.467 35 L N 4.276 125.527 121.223 0.048 0.000 2.334 35 L HA 0.730 5.069 4.340 -0.001 0.000 0.276 35 L C 0.770 177.669 176.870 0.048 0.000 1.014 35 L CA -0.564 54.317 54.840 0.069 0.000 0.815 35 L CB 1.742 43.865 42.059 0.106 0.000 1.268 35 L HN 0.678 nan 8.230 nan 0.000 0.428 36 G N 2.175 111.033 108.800 0.096 0.000 2.325 36 G HA2 0.631 4.590 3.960 -0.001 0.000 0.298 36 G HA3 0.631 4.590 3.960 -0.001 0.000 0.298 36 G C -0.518 174.413 174.900 0.051 0.000 1.134 36 G CA -0.402 44.777 45.100 0.131 0.000 0.876 36 G HN 0.385 nan 8.290 nan 0.000 0.452 37 R N 1.012 121.499 120.500 -0.023 0.000 2.836 37 R HA 0.586 4.926 4.340 -0.001 0.000 0.269 37 R C -1.418 174.817 176.300 -0.107 0.000 1.010 37 R CA -0.926 55.096 56.100 -0.130 0.000 0.930 37 R CB 2.431 32.518 30.300 -0.355 0.000 1.218 37 R HN 0.548 nan 8.270 nan 0.000 0.473 38 I N 1.457 121.947 120.570 -0.133 0.000 2.607 38 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 38 I C -1.269 174.787 176.117 -0.101 0.000 1.129 38 I CA -1.145 60.087 61.300 -0.113 0.000 1.042 38 I CB 1.978 39.893 38.000 -0.142 0.000 1.242 38 I HN 0.393 nan 8.210 nan 0.000 0.421 39 L N 8.378 129.559 121.223 -0.069 0.000 2.295 39 L HA 0.710 5.050 4.340 -0.001 0.000 0.288 39 L C -0.491 176.350 176.870 -0.048 0.000 1.079 39 L CA 0.221 55.032 54.840 -0.049 0.000 0.830 39 L CB 0.399 42.446 42.059 -0.021 0.000 1.200 39 L HN 0.609 nan 8.230 nan 0.000 0.438 40 A N 3.408 126.199 122.820 -0.049 0.000 2.374 40 A HA 0.596 4.915 4.320 -0.001 0.000 0.305 40 A C -0.146 177.418 177.584 -0.033 0.000 1.053 40 A CA -0.518 51.491 52.037 -0.046 0.000 0.726 40 A CB 0.534 19.499 19.000 -0.059 0.000 1.229 40 A HN 0.778 nan 8.150 nan 0.000 0.431 41 D N 1.624 122.008 120.400 -0.027 0.000 2.686 41 D HA -0.151 4.489 4.640 -0.001 0.000 0.235 41 D C 0.554 176.845 176.300 -0.015 0.000 1.160 41 D CA 1.781 55.770 54.000 -0.019 0.000 0.645 41 D CB -1.539 39.250 40.800 -0.019 0.000 1.039 41 D HN 0.975 nan 8.370 nan 0.000 0.423 42 S N -1.540 114.153 115.700 -0.013 0.000 3.635 42 S HA -0.291 4.178 4.470 -0.001 0.000 0.328 42 S C 0.206 174.803 174.600 -0.006 0.000 1.135 42 S CA 1.412 59.608 58.200 -0.006 0.000 0.942 42 S CB -0.869 62.330 63.200 -0.003 0.000 0.930 42 S HN 0.752 nan 8.310 nan 0.000 0.512 43 E N -0.145 120.047 120.200 -0.014 0.000 2.335 43 E HA 0.453 4.803 4.350 -0.001 0.000 0.280 43 E C -0.643 175.934 176.600 -0.038 0.000 0.918 43 E CA -0.893 55.497 56.400 -0.017 0.000 0.765 43 E CB 0.826 30.517 29.700 -0.015 0.000 1.218 43 E HN 0.136 nan 8.360 nan 0.000 0.425 44 I N 3.588 124.129 120.570 -0.049 0.000 2.533 44 I HA 0.108 4.277 4.170 -0.001 0.000 0.284 44 I C 0.016 176.059 176.117 -0.123 0.000 1.109 44 I CA 0.591 61.819 61.300 -0.119 0.000 1.412 44 I CB 0.664 38.551 38.000 -0.188 0.000 1.396 44 I HN 0.617 nan 8.210 nan 0.000 0.543 45 Q N 3.390 123.109 119.800 -0.133 0.000 2.397 45 Q HA 0.365 4.705 4.340 -0.001 0.000 0.275 45 Q C -0.561 175.380 176.000 -0.099 0.000 1.090 45 Q CA -0.663 55.083 55.803 -0.095 0.000 0.809 45 Q CB 2.537 31.234 28.738 -0.068 0.000 1.362 45 Q HN 0.545 nan 8.270 nan 0.000 0.431 46 S N 1.158 116.828 115.700 -0.051 0.000 2.562 46 S HA 0.140 4.609 4.470 -0.001 0.000 0.281 46 S C 0.755 175.359 174.600 0.008 0.000 1.333 46 S CA -0.041 58.153 58.200 -0.009 0.000 1.052 46 S CB 0.303 63.527 63.200 0.040 0.000 0.884 46 S HN 0.478 nan 8.310 nan 0.000 0.506 47 L N 3.008 124.265 121.223 0.056 0.000 2.607 47 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 47 L C 2.315 179.318 176.870 0.221 0.000 1.123 47 L CA 0.062 54.938 54.840 0.061 0.000 0.890 47 L CB -0.588 41.503 42.059 0.053 0.000 1.103 47 L HN 0.878 nan 8.230 nan 0.000 0.468 48 G N 1.797 110.738 108.800 0.236 0.000 2.459 48 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 48 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 48 G C -0.814 174.204 174.900 0.197 0.000 1.183 48 G CA 0.632 45.887 45.100 0.257 0.000 0.776 48 G HN 0.283 nan 8.290 nan 0.000 0.552 49 P HA -0.017 nan 4.420 nan 0.000 0.234 49 P C 0.707 178.076 177.300 0.114 0.000 1.162 49 P CA 0.537 63.698 63.100 0.102 0.000 0.759 49 P CB -0.084 31.661 31.700 0.076 0.000 0.813 50 F N -1.943 117.965 119.950 -0.071 0.000 2.490 50 F HA 0.234 4.761 4.527 -0.001 0.000 0.280 50 F C 1.760 177.456 175.800 -0.175 0.000 1.030 50 F CA 0.277 58.169 58.000 -0.181 0.000 1.367 50 F CB -0.319 38.484 39.000 -0.329 0.000 1.131 50 F HN -0.304 nan 8.300 nan 0.000 0.632 51 F N 0.762 120.714 119.950 0.003 0.000 2.451 51 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 51 F C 1.851 177.598 175.800 -0.090 0.000 1.101 51 F CA 0.800 58.746 58.000 -0.089 0.000 1.436 51 F CB -0.216 38.821 39.000 0.061 0.000 1.074 51 F HN 0.018 nan 8.300 nan 0.000 0.553 52 L N -1.224 120.057 121.223 0.097 0.000 2.249 52 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 52 L C 0.821 177.685 176.870 -0.010 0.000 1.090 52 L CA 0.118 54.992 54.840 0.057 0.000 0.802 52 L CB -0.359 41.744 42.059 0.073 0.000 0.947 52 L HN -0.085 nan 8.230 nan 0.000 0.453 53 D N 0.678 121.036 120.400 -0.070 0.000 2.533 53 D HA -0.025 4.615 4.640 -0.001 0.000 0.236 53 D C 0.756 177.003 176.300 -0.088 0.000 1.137 53 D CA 0.569 54.517 54.000 -0.086 0.000 0.867 53 D CB 1.764 42.486 40.800 -0.130 0.000 1.170 53 D HN 0.152 nan 8.370 nan 0.000 0.474 54 A N 3.197 125.985 122.820 -0.053 0.000 2.030 54 A HA 0.157 4.477 4.320 -0.001 0.000 0.215 54 A C 1.828 179.386 177.584 -0.043 0.000 1.164 54 A CA 0.987 52.998 52.037 -0.042 0.000 0.697 54 A CB 0.029 19.013 19.000 -0.027 0.000 0.827 54 A HN 0.597 nan 8.150 nan 0.000 0.457 55 G N -0.512 108.260 108.800 -0.046 0.000 2.985 55 G HA2 0.291 4.250 3.960 -0.001 0.000 0.209 55 G HA3 0.291 4.250 3.960 -0.001 0.000 0.209 55 G C 0.412 175.288 174.900 -0.040 0.000 1.165 55 G CA -0.037 45.042 45.100 -0.036 0.000 0.776 55 G HN 0.409 nan 8.290 nan 0.000 0.541 56 I N 2.163 122.690 120.570 -0.073 0.000 2.301 56 I HA 0.225 4.394 4.170 -0.001 0.000 0.292 56 I C -2.092 174.022 176.117 -0.005 0.000 1.046 56 I CA -2.068 59.188 61.300 -0.074 0.000 1.282 56 I CB 1.622 39.481 38.000 -0.235 0.000 1.409 56 I HN -0.122 nan 8.210 nan 0.000 0.484 57 P HA 0.037 nan 4.420 nan 0.000 0.268 57 P C 0.181 177.548 177.300 0.111 0.000 1.208 57 P CA -0.074 63.096 63.100 0.118 0.000 0.777 57 P CB 0.688 32.505 31.700 0.195 0.000 0.875 58 E N 0.811 121.041 120.200 0.049 0.000 2.110 58 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 58 E C 1.538 178.154 176.600 0.026 0.000 0.988 58 E CA 1.323 57.746 56.400 0.039 0.000 0.804 58 E CB -0.513 29.198 29.700 0.019 0.000 0.745 58 E HN 0.566 nan 8.360 nan 0.000 0.458 59 E N -0.054 120.114 120.200 -0.055 0.000 2.113 59 E HA -0.280 4.069 4.350 -0.001 0.000 0.210 59 E C 1.841 178.329 176.600 -0.187 0.000 1.040 59 E CA 1.849 58.125 56.400 -0.206 0.000 0.847 59 E CB -0.454 28.953 29.700 -0.488 0.000 0.755 59 E HN 0.462 nan 8.360 nan 0.000 0.459 60 Y N 0.585 120.932 120.300 0.079 0.000 2.337 60 Y HA -0.039 4.511 4.550 -0.001 0.000 0.293 60 Y C 2.306 178.325 175.900 0.198 0.000 1.123 60 Y CA 0.680 58.856 58.100 0.126 0.000 1.201 60 Y CB 0.067 38.597 38.460 0.117 0.000 1.011 60 Y HN -0.089 nan 8.280 nan 0.000 0.545 61 K N 0.233 120.793 120.400 0.266 0.000 2.057 61 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 61 K C 1.903 178.744 176.600 0.402 0.000 1.050 61 K CA 1.225 57.703 56.287 0.317 0.000 0.935 61 K CB -0.362 32.264 32.500 0.210 0.000 0.715 61 K HN 0.321 nan 8.250 nan 0.000 0.439 62 L N 0.991 122.354 121.223 0.233 0.000 2.083 62 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 62 L C 2.588 179.574 176.870 0.193 0.000 1.083 62 L CA 1.166 56.116 54.840 0.185 0.000 0.752 62 L CB -0.348 41.774 42.059 0.105 0.000 0.899 62 L HN 0.287 nan 8.230 nan 0.000 0.433 63 E N 0.062 120.366 120.200 0.174 0.000 2.085 63 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 63 E C 2.171 178.890 176.600 0.198 0.000 0.994 63 E CA 1.643 58.139 56.400 0.159 0.000 0.801 63 E CB 0.146 29.931 29.700 0.141 0.000 0.743 63 E HN 0.273 nan 8.360 nan 0.000 0.453 64 V N 0.988 121.066 119.914 0.273 0.000 2.323 64 V HA -0.213 3.906 4.120 -0.001 0.000 0.244 64 V C 2.118 178.416 176.094 0.340 0.000 1.041 64 V CA 2.043 64.503 62.300 0.266 0.000 1.025 64 V CB -0.635 31.335 31.823 0.246 0.000 0.656 64 V HN 0.334 nan 8.190 nan 0.000 0.451 65 D N 0.588 121.256 120.400 0.448 0.000 2.116 65 D HA -0.211 4.429 4.640 -0.001 0.000 0.193 65 D C 1.969 178.395 176.300 0.210 0.000 0.998 65 D CA 1.637 55.821 54.000 0.308 0.000 0.836 65 D CB -0.199 40.711 40.800 0.183 0.000 0.951 65 D HN 0.328 nan 8.370 nan 0.000 0.449 66 N N -0.107 118.711 118.700 0.197 0.000 2.149 66 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 66 N C 1.823 177.419 175.510 0.142 0.000 1.019 66 N CA 0.795 53.944 53.050 0.164 0.000 0.857 66 N CB -0.342 38.232 38.487 0.145 0.000 0.997 66 N HN 0.148 nan 8.380 nan 0.000 0.426 67 R N 1.191 121.775 120.500 0.141 0.000 2.070 67 R HA 0.081 4.420 4.340 -0.001 0.000 0.233 67 R C 2.185 178.552 176.300 0.112 0.000 1.137 67 R CA 1.002 57.172 56.100 0.115 0.000 0.945 67 R CB -0.727 29.632 30.300 0.099 0.000 0.845 67 R HN 0.211 nan 8.270 nan 0.000 0.430 68 I N 0.103 120.750 120.570 0.128 0.000 2.127 68 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 68 I C 2.208 178.388 176.117 0.105 0.000 1.075 68 I CA 1.697 63.065 61.300 0.112 0.000 1.334 68 I CB -0.372 37.711 38.000 0.137 0.000 1.040 68 I HN 0.162 nan 8.210 nan 0.000 0.405 69 I N 0.335 120.975 120.570 0.118 0.000 2.118 69 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 69 I C 2.773 178.910 176.117 0.033 0.000 1.070 69 I CA 1.605 62.966 61.300 0.101 0.000 1.327 69 I CB -0.502 37.571 38.000 0.123 0.000 1.034 69 I HN 0.151 nan 8.210 nan 0.000 0.405 70 R N 0.365 120.893 120.500 0.047 0.000 2.091 70 R HA -0.201 4.138 4.340 -0.001 0.000 0.238 70 R C 2.369 178.713 176.300 0.073 0.000 1.136 70 R CA 1.482 57.612 56.100 0.051 0.000 0.959 70 R CB -0.376 30.026 30.300 0.169 0.000 0.856 70 R HN 0.495 nan 8.270 nan 0.000 0.437 71 Q N -0.124 119.732 119.800 0.093 0.000 2.084 71 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 71 Q C 2.205 178.276 176.000 0.119 0.000 0.978 71 Q CA 1.624 57.484 55.803 0.096 0.000 0.844 71 Q CB -0.127 28.658 28.738 0.078 0.000 0.898 71 Q HN 0.386 nan 8.270 nan 0.000 0.426 72 A N 0.806 123.719 122.820 0.154 0.000 1.873 72 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 72 A C 2.028 179.841 177.584 0.382 0.000 1.186 72 A CA 0.969 53.194 52.037 0.313 0.000 0.616 72 A CB -0.612 18.612 19.000 0.374 0.000 0.823 72 A HN 0.282 nan 8.150 nan 0.000 0.442 73 L N -0.468 120.852 121.223 0.161 0.000 2.201 73 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 73 L C 1.858 178.787 176.870 0.098 0.000 1.105 73 L CA 1.151 56.005 54.840 0.024 0.000 0.775 73 L CB -0.748 40.916 42.059 -0.659 0.000 0.913 73 L HN 0.297 nan 8.230 nan 0.000 0.440 74 D N 0.054 120.523 120.400 0.116 0.000 2.097 74 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 74 D C 2.221 178.598 176.300 0.128 0.000 0.989 74 D CA 0.986 55.096 54.000 0.182 0.000 0.827 74 D CB -0.062 40.834 40.800 0.161 0.000 0.966 74 D HN 0.045 nan 8.370 nan 0.000 0.456 75 R N 0.064 120.609 120.500 0.076 0.000 2.081 75 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 75 R C 2.134 178.431 176.300 -0.005 0.000 1.131 75 R CA 1.178 57.230 56.100 -0.081 0.000 0.960 75 R CB -1.060 29.060 30.300 -0.300 0.000 0.856 75 R HN 0.171 nan 8.270 nan 0.000 0.436 76 F N 0.325 120.360 119.950 0.143 0.000 2.161 76 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 76 F C 1.991 177.834 175.800 0.071 0.000 1.089 76 F CA 1.150 59.235 58.000 0.142 0.000 1.282 76 F CB -0.283 38.755 39.000 0.063 0.000 1.010 76 F HN -0.008 nan 8.300 nan 0.000 0.485 77 L N -0.179 121.192 121.223 0.248 0.000 2.447 77 L HA -0.204 4.136 4.340 -0.001 0.000 0.225 77 L C 1.934 178.870 176.870 0.110 0.000 1.148 77 L CA 0.941 55.880 54.840 0.165 0.000 0.808 77 L CB -0.371 41.793 42.059 0.175 0.000 0.928 77 L HN 0.191 nan 8.230 nan 0.000 0.448 78 E N -0.428 119.831 120.200 0.098 0.000 2.251 78 E HA 0.157 4.506 4.350 -0.001 0.000 0.194 78 E C 1.100 177.738 176.600 0.063 0.000 0.964 78 E CA 0.532 56.967 56.400 0.058 0.000 0.868 78 E CB 0.113 29.826 29.700 0.022 0.000 0.828 78 E HN 0.372 nan 8.360 nan 0.000 0.481 79 A N 1.647 124.525 122.820 0.097 0.000 2.336 79 A HA 0.181 4.500 4.320 -0.001 0.000 0.278 79 A C -0.329 177.281 177.584 0.044 0.000 1.371 79 A CA -0.475 51.606 52.037 0.074 0.000 0.842 79 A CB -0.098 18.933 19.000 0.052 0.000 1.363 79 A HN -0.103 nan 8.150 nan 0.000 0.517 80 D N 0.237 120.643 120.400 0.010 0.000 2.455 80 D HA 0.214 4.853 4.640 -0.001 0.000 0.241 80 D C 0.804 177.112 176.300 0.012 0.000 1.138 80 D CA 0.717 54.721 54.000 0.008 0.000 0.877 80 D CB 0.864 41.660 40.800 -0.006 0.000 1.187 80 D HN 0.358 nan 8.370 nan 0.000 0.451 81 S N 1.025 116.728 115.700 0.006 0.000 2.603 81 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 81 S C 0.794 175.376 174.600 -0.030 0.000 0.972 81 S CA 0.506 58.699 58.200 -0.011 0.000 0.935 81 S CB -0.046 63.152 63.200 -0.004 0.000 0.769 81 S HN 0.542 nan 8.310 nan 0.000 0.536 82 D N -0.184 120.204 120.400 -0.020 0.000 2.500 82 D HA 0.074 4.714 4.640 -0.001 0.000 0.217 82 D C 0.297 176.573 176.300 -0.040 0.000 1.159 82 D CA -0.290 53.699 54.000 -0.018 0.000 0.828 82 D CB -0.340 40.464 40.800 0.007 0.000 1.039 82 D HN 0.333 nan 8.370 nan 0.000 0.512 83 L N 1.489 122.686 121.223 -0.043 0.000 2.490 83 L HA 0.160 4.500 4.340 -0.001 0.000 0.274 83 L C 0.672 177.474 176.870 -0.114 0.000 1.201 83 L CA -0.182 54.639 54.840 -0.033 0.000 0.869 83 L CB 0.885 42.984 42.059 0.066 0.000 1.123 83 L HN -0.095 nan 8.230 nan 0.000 0.484 84 L N 4.652 125.819 121.223 -0.093 0.000 2.395 84 L HA 0.324 4.663 4.340 -0.001 0.000 0.269 84 L C -0.107 176.647 176.870 -0.194 0.000 1.133 84 L CA -0.135 54.587 54.840 -0.196 0.000 0.812 84 L CB 0.916 42.882 42.059 -0.155 0.000 1.125 84 L HN 0.466 nan 8.230 nan 0.000 0.452 85 I N 2.471 122.787 120.570 -0.423 0.000 2.405 85 I HA 0.276 4.446 4.170 -0.001 0.000 0.280 85 I C -0.372 175.666 176.117 -0.132 0.000 1.027 85 I CA -0.209 60.872 61.300 -0.365 0.000 1.161 85 I CB 0.561 38.112 38.000 -0.748 0.000 1.300 85 I HN 0.323 nan 8.210 nan 0.000 0.463 89 Q N 1.094 120.819 119.800 -0.125 0.000 2.316 89 Q HA 0.240 4.580 4.340 -0.001 0.000 0.264 89 Q C -1.000 174.892 176.000 -0.180 0.000 0.987 89 Q CA -0.655 55.011 55.803 -0.229 0.000 0.852 89 Q CB 1.992 30.492 28.738 -0.397 0.000 1.287 89 Q HN 0.518 nan 8.270 nan 0.000 0.448 90 D N 1.327 121.625 120.400 -0.169 0.000 2.401 90 D HA 0.117 4.756 4.640 -0.001 0.000 0.254 90 D C 0.777 177.025 176.300 -0.087 0.000 1.192 90 D CA 0.181 54.125 54.000 -0.094 0.000 0.885 90 D CB 1.211 41.970 40.800 -0.068 0.000 1.147 90 D HN 0.630 nan 8.370 nan 0.000 0.478 91 A N 5.175 127.963 122.820 -0.053 0.000 1.940 91 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 91 A C 1.914 179.561 177.584 0.106 0.000 1.176 91 A CA 1.144 53.139 52.037 -0.070 0.000 0.631 91 A CB -0.280 18.606 19.000 -0.191 0.000 0.814 91 A HN 0.678 nan 8.150 nan 0.000 0.446 92 N N 0.377 119.189 118.700 0.187 0.000 2.084 92 N HA -0.102 4.637 4.740 -0.001 0.000 0.190 92 N C 1.734 177.275 175.510 0.051 0.000 1.030 92 N CA 1.502 54.644 53.050 0.153 0.000 0.849 92 N CB -0.536 37.989 38.487 0.064 0.000 1.012 92 N HN 0.507 nan 8.380 nan 0.000 0.423 93 L N 0.518 121.748 121.223 0.011 0.000 2.046 93 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 93 L C 1.279 178.133 176.870 -0.028 0.000 1.077 93 L CA 0.279 55.113 54.840 -0.010 0.000 0.747 93 L CB -0.502 41.544 42.059 -0.022 0.000 0.896 93 L HN 0.135 nan 8.230 nan 0.000 0.432 97 D N -1.599 118.810 120.400 0.015 0.000 2.636 97 D HA 0.087 4.727 4.640 -0.001 0.000 0.270 97 D C 0.306 176.740 176.300 0.223 0.000 1.430 97 D CA -0.277 53.795 54.000 0.120 0.000 0.796 97 D CB -0.124 40.743 40.800 0.112 0.000 1.117 97 D HN 0.299 nan 8.370 nan 0.000 0.480 98 H N 0.253 119.360 119.070 0.062 0.000 2.839 98 H HA -0.152 4.403 4.556 -0.001 0.000 0.298 98 H C 1.421 176.808 175.328 0.099 0.000 1.224 98 H CA 1.050 57.137 56.048 0.065 0.000 1.144 98 H CB -1.611 28.184 29.762 0.055 0.000 1.372 98 H HN 0.614 nan 8.280 nan 0.000 0.408 99 G N 0.056 108.962 108.800 0.176 0.000 2.196 99 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.268 99 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.268 99 G C 0.908 176.046 174.900 0.396 0.000 0.975 99 G CA 1.520 46.793 45.100 0.288 0.000 0.648 99 G HN 0.636 nan 8.290 nan 0.000 0.538 100 E N 1.031 121.399 120.200 0.280 0.000 2.035 100 E HA -0.254 4.095 4.350 -0.001 0.000 0.204 100 E C 2.833 179.529 176.600 0.160 0.000 1.025 100 E CA 2.758 59.282 56.400 0.207 0.000 0.835 100 E CB -0.395 29.394 29.700 0.147 0.000 0.764 100 E HN 0.897 nan 8.360 nan 0.000 0.457 101 S N -0.201 115.589 115.700 0.150 0.000 2.370 101 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 101 S C 1.991 176.669 174.600 0.129 0.000 1.033 101 S CA 1.313 59.582 58.200 0.116 0.000 1.011 101 S CB -0.781 62.485 63.200 0.111 0.000 0.852 101 S HN 0.453 nan 8.310 nan 0.000 0.457 102 F N 1.861 121.844 119.950 0.054 0.000 2.146 102 F HA 0.110 4.637 4.527 -0.001 0.000 0.298 102 F C 1.982 177.743 175.800 -0.064 0.000 1.096 102 F CA 1.082 59.096 58.000 0.025 0.000 1.275 102 F CB -0.488 38.559 39.000 0.079 0.000 1.008 102 F HN 0.280 nan 8.300 nan 0.000 0.480 103 L N 0.737 121.953 121.223 -0.011 0.000 2.083 103 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 103 L C 2.144 178.815 176.870 -0.333 0.000 1.083 103 L CA 1.834 56.466 54.840 -0.346 0.000 0.752 103 L CB -0.946 40.913 42.059 -0.333 0.000 0.899 103 L HN 0.198 nan 8.230 nan 0.000 0.433 104 E N -0.744 119.356 120.200 -0.167 0.000 2.085 104 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 104 E C 2.106 178.605 176.600 -0.168 0.000 0.994 104 E CA 1.492 57.811 56.400 -0.136 0.000 0.801 104 E CB -0.391 29.279 29.700 -0.050 0.000 0.743 104 E HN 0.416 nan 8.360 nan 0.000 0.453 105 L N 1.082 122.187 121.223 -0.196 0.000 2.083 105 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 105 L C 1.984 178.707 176.870 -0.245 0.000 1.083 105 L CA 1.536 56.263 54.840 -0.189 0.000 0.752 105 L CB -0.335 41.584 42.059 -0.234 0.000 0.899 105 L HN 0.116 nan 8.230 nan 0.000 0.433 106 L N -0.804 120.114 121.223 -0.510 0.000 2.056 106 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 106 L C 2.551 179.248 176.870 -0.287 0.000 1.078 106 L CA 1.389 55.878 54.840 -0.585 0.000 0.749 106 L CB -0.548 40.968 42.059 -0.904 0.000 0.901 106 L HN 0.233 nan 8.230 nan 0.000 0.433 107 K N -0.168 120.063 120.400 -0.282 0.000 2.209 107 K HA -0.222 4.097 4.320 -0.001 0.000 0.204 107 K C 2.008 178.534 176.600 -0.123 0.000 1.048 107 K CA 1.137 57.304 56.287 -0.199 0.000 0.940 107 K CB -0.059 32.307 32.500 -0.223 0.000 0.729 107 K HN 0.309 nan 8.250 nan 0.000 0.451 108 E N 0.095 120.220 120.200 -0.125 0.000 2.106 108 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 108 E C 1.204 177.653 176.600 -0.251 0.000 0.984 108 E CA 1.173 57.460 56.400 -0.188 0.000 0.806 108 E CB 0.053 29.613 29.700 -0.233 0.000 0.750 108 E HN 0.397 nan 8.360 nan 0.000 0.458 109 Y N 0.534 120.802 120.300 -0.054 0.000 2.544 109 Y HA 0.033 4.583 4.550 -0.001 0.000 0.286 109 Y C 2.196 178.108 175.900 0.019 0.000 1.141 109 Y CA 0.787 58.892 58.100 0.009 0.000 1.299 109 Y CB 0.166 38.668 38.460 0.070 0.000 1.030 109 Y HN 0.138 nan 8.280 nan 0.000 0.543 110 E N 0.501 120.759 120.200 0.097 0.000 2.106 110 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 110 E C 2.247 178.846 176.600 -0.002 0.000 0.984 110 E CA 0.915 57.339 56.400 0.041 0.000 0.806 110 E CB -0.039 29.656 29.700 -0.009 0.000 0.750 110 E HN 0.413 nan 8.360 nan 0.000 0.458 111 A N 1.038 123.836 122.820 -0.037 0.000 2.015 111 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 111 A C 1.828 179.382 177.584 -0.050 0.000 1.163 111 A CA 1.084 53.090 52.037 -0.053 0.000 0.646 111 A CB -0.137 18.814 19.000 -0.082 0.000 0.806 111 A HN 0.116 nan 8.150 nan 0.000 0.448 112 K N -1.572 118.798 120.400 -0.049 0.000 2.404 112 K HA 0.268 4.588 4.320 -0.001 0.000 0.194 112 K C 0.813 177.426 176.600 0.023 0.000 1.023 112 K CA 0.491 56.762 56.287 -0.026 0.000 1.094 112 K CB 0.238 32.707 32.500 -0.053 0.000 0.841 112 K HN 0.585 nan 8.250 nan 0.000 0.523 113 G N 1.623 110.437 108.800 0.023 0.000 2.148 113 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.157 113 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.157 113 G C -0.153 174.747 174.900 0.000 0.000 1.012 113 G CA -0.708 44.400 45.100 0.013 0.000 0.677 113 G HN 0.153 nan 8.290 nan 0.000 0.506 114 I N 1.908 122.487 120.570 0.014 0.000 2.330 114 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 114 I C 0.426 176.470 176.117 -0.122 0.000 1.025 114 I CA -0.647 60.608 61.300 -0.074 0.000 1.197 114 I CB 1.021 38.985 38.000 -0.060 0.000 1.358 114 I HN 0.119 nan 8.210 nan 0.000 0.467 115 E N 5.766 125.816 120.200 -0.249 0.000 2.415 115 E HA 0.014 4.363 4.350 -0.001 0.000 0.263 115 E C 0.877 177.255 176.600 -0.369 0.000 0.995 115 E CA -0.097 56.105 56.400 -0.332 0.000 0.915 115 E CB 1.008 30.370 29.700 -0.562 0.000 0.951 115 E HN 0.594 nan 8.360 nan 0.000 0.449 116 L N 3.180 124.339 121.223 -0.107 0.000 2.187 116 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 116 L C 2.359 179.262 176.870 0.054 0.000 1.100 116 L CA 1.068 55.974 54.840 0.109 0.000 0.765 116 L CB -0.736 41.376 42.059 0.089 0.000 0.904 116 L HN 0.707 nan 8.230 nan 0.000 0.437 117 H N -0.569 118.497 119.070 -0.008 0.000 2.563 117 H HA -0.040 4.516 4.556 -0.001 0.000 0.272 117 H C 1.714 176.959 175.328 -0.137 0.000 1.005 117 H CA 0.276 56.295 56.048 -0.049 0.000 1.171 117 H CB -0.077 29.656 29.762 -0.049 0.000 1.351 117 H HN 0.367 nan 8.280 nan 0.000 0.602 118 R N -0.036 120.239 120.500 -0.376 0.000 2.297 118 R HA 0.147 4.486 4.340 -0.001 0.000 0.197 118 R C -0.353 175.619 176.300 -0.548 0.000 0.943 118 R CA -0.089 55.734 56.100 -0.461 0.000 1.038 118 R CB 0.274 30.179 30.300 -0.658 0.000 0.957 118 R HN 0.124 nan 8.270 nan 0.000 0.484 119 F N 0.507 120.313 119.950 -0.239 0.000 2.411 119 F HA 0.212 4.738 4.527 -0.001 0.000 0.350 119 F C 0.220 175.868 175.800 -0.254 0.000 1.114 119 F CA -0.757 57.098 58.000 -0.242 0.000 1.135 119 F CB 1.361 40.259 39.000 -0.170 0.000 1.120 119 F HN -0.334 nan 8.300 nan 0.000 0.495 120 V N 5.692 125.496 119.914 -0.184 0.000 2.313 120 V HA 0.212 4.332 4.120 -0.001 0.000 0.278 120 V C -0.443 175.600 176.094 -0.084 0.000 1.017 120 V CA -0.685 61.432 62.300 -0.304 0.000 0.823 120 V CB 1.323 32.586 31.823 -0.934 0.000 1.010 120 V HN 0.481 nan 8.190 nan 0.000 0.443 121 L N 5.626 126.860 121.223 0.018 0.000 2.295 121 L HA 0.399 4.738 4.340 -0.001 0.000 0.288 121 L C 0.463 177.347 176.870 0.023 0.000 1.079 121 L CA 0.484 55.362 54.840 0.063 0.000 0.830 121 L CB 0.457 42.593 42.059 0.128 0.000 1.200 121 L HN 0.619 nan 8.230 nan 0.000 0.438 122 E N 6.011 126.234 120.200 0.039 0.000 2.229 122 E HA 0.339 4.688 4.350 -0.001 0.000 0.283 122 E C -0.715 175.879 176.600 -0.011 0.000 1.030 122 E CA -0.380 56.045 56.400 0.041 0.000 0.836 122 E CB 1.309 31.066 29.700 0.094 0.000 1.068 122 E HN 0.414 nan 8.360 nan 0.000 0.401 123 I N 2.208 122.765 120.570 -0.023 0.000 2.530 123 I HA 0.245 4.415 4.170 -0.001 0.000 0.297 123 I C -0.001 176.107 176.117 -0.014 0.000 1.011 123 I CA -0.692 60.577 61.300 -0.051 0.000 1.107 123 I CB 1.879 39.823 38.000 -0.094 0.000 1.285 123 I HN 0.365 nan 8.210 nan 0.000 0.436 124 T N 4.720 119.271 114.554 -0.005 0.000 2.842 124 T HA 0.309 4.659 4.350 -0.001 0.000 0.308 124 T C 0.794 175.530 174.700 0.060 0.000 1.041 124 T CA -0.482 61.648 62.100 0.050 0.000 0.964 124 T CB 0.813 69.728 68.868 0.079 0.000 0.972 124 T HN 0.495 nan 8.240 nan 0.000 0.460 125 E N 0.621 120.868 120.200 0.079 0.000 2.478 125 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 125 E C 1.513 178.207 176.600 0.157 0.000 1.045 125 E CA 0.127 56.581 56.400 0.091 0.000 0.868 125 E CB 0.088 29.848 29.700 0.101 0.000 0.885 125 E HN 0.700 nan 8.360 nan 0.000 0.505 126 H N 2.067 121.184 119.070 0.079 0.000 2.352 126 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 126 H C 1.482 176.863 175.328 0.088 0.000 1.097 126 H CA 1.767 57.861 56.048 0.076 0.000 1.311 126 H CB 0.090 29.887 29.762 0.059 0.000 1.377 126 H HN 0.007 nan 8.280 nan 0.000 0.504 127 N N -0.189 118.445 118.700 -0.109 0.000 2.467 127 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 127 N C -0.421 175.088 175.510 -0.001 0.000 1.106 127 N CA 0.089 53.048 53.050 -0.150 0.000 0.892 127 N CB -0.211 38.266 38.487 -0.016 0.000 0.969 127 N HN 0.211 nan 8.380 nan 0.000 0.454 128 F N 1.999 121.883 119.950 -0.110 0.000 2.502 128 F HA 0.062 4.588 4.527 -0.001 0.000 0.371 128 F C 1.278 177.025 175.800 -0.087 0.000 1.083 128 F CA -0.458 57.493 58.000 -0.082 0.000 1.174 128 F CB 0.826 39.791 39.000 -0.057 0.000 1.096 128 F HN -0.136 nan 8.300 nan 0.000 0.545 129 E N 2.893 122.772 120.200 -0.536 0.000 2.318 129 E HA 0.156 4.505 4.350 -0.001 0.000 0.193 129 E C 1.486 177.693 176.600 -0.654 0.000 0.998 129 E CA 0.443 56.566 56.400 -0.462 0.000 0.859 129 E CB -0.163 29.351 29.700 -0.311 0.000 0.812 129 E HN 0.718 nan 8.360 nan 0.000 0.492 130 G N 0.356 108.359 108.800 -1.329 0.000 2.570 130 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.276 130 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.276 130 G C -0.303 174.302 174.900 -0.491 0.000 1.346 130 G CA -0.498 44.015 45.100 -0.979 0.000 1.034 130 G HN 0.054 nan 8.290 nan 0.000 0.512 131 D N -0.613 119.700 120.400 -0.145 0.000 2.371 131 D HA 0.014 4.654 4.640 -0.001 0.000 0.256 131 D C 1.250 177.661 176.300 0.186 0.000 1.193 131 D CA -0.485 53.519 54.000 0.006 0.000 0.881 131 D CB 1.203 42.003 40.800 -0.001 0.000 1.143 131 D HN 0.048 nan 8.370 nan 0.000 0.473 132 I N 4.145 124.769 120.570 0.091 0.000 2.315 132 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 132 I C 1.885 177.836 176.117 -0.277 0.000 1.117 132 I CA 1.357 62.642 61.300 -0.025 0.000 1.404 132 I CB 0.037 37.948 38.000 -0.148 0.000 1.071 132 I HN 0.498 nan 8.210 nan 0.000 0.419 133 E N -0.681 119.421 120.200 -0.163 0.000 2.427 133 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 133 E C 1.865 178.494 176.600 0.049 0.000 1.028 133 E CA 0.307 56.648 56.400 -0.099 0.000 0.864 133 E CB 0.068 29.745 29.700 -0.037 0.000 0.813 133 E HN 0.501 nan 8.360 nan 0.000 0.514 134 Q N 0.909 120.747 119.800 0.063 0.000 2.083 134 Q HA -0.124 4.215 4.340 -0.001 0.000 0.198 134 Q C 2.036 178.139 176.000 0.172 0.000 0.969 134 Q CA 0.767 56.643 55.803 0.122 0.000 0.838 134 Q CB -0.051 28.755 28.738 0.114 0.000 0.900 134 Q HN 0.231 nan 8.270 nan 0.000 0.436 135 L N -0.573 120.709 121.223 0.098 0.000 2.046 135 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 135 L C 1.746 178.710 176.870 0.157 0.000 1.077 135 L CA 1.808 56.638 54.840 -0.017 0.000 0.747 135 L CB -0.610 41.201 42.059 -0.414 0.000 0.896 135 L HN 0.411 nan 8.230 nan 0.000 0.432 136 Y N -1.655 118.628 120.300 -0.028 0.000 2.352 136 Y HA -0.199 4.351 4.550 -0.001 0.000 0.292 136 Y C 1.607 177.540 175.900 0.054 0.000 1.136 136 Y CA 0.103 58.200 58.100 -0.005 0.000 1.227 136 Y CB -0.310 38.158 38.460 0.013 0.000 0.991 136 Y HN 0.364 nan 8.280 nan 0.000 0.545 140 A N -0.080 122.760 122.820 0.033 0.000 1.933 140 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 140 A C 1.864 179.496 177.584 0.079 0.000 1.175 140 A CA 2.030 54.084 52.037 0.030 0.000 0.628 140 A CB -0.626 18.382 19.000 0.012 0.000 0.814 140 A HN 0.533 nan 8.150 nan 0.000 0.444 141 Y N -1.140 119.154 120.300 -0.009 0.000 2.163 141 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 141 Y C 2.151 178.202 175.900 0.253 0.000 1.136 141 Y CA 1.757 59.893 58.100 0.060 0.000 1.147 141 Y CB -0.595 37.900 38.460 0.057 0.000 0.987 141 Y HN 0.409 nan 8.280 nan 0.000 0.509 142 Y N 0.275 120.640 120.300 0.109 0.000 2.193 142 Y HA -0.331 4.219 4.550 -0.001 0.000 0.285 142 Y C 2.848 178.773 175.900 0.043 0.000 1.166 142 Y CA 1.417 59.575 58.100 0.097 0.000 1.181 142 Y CB -0.216 38.310 38.460 0.109 0.000 0.976 142 Y HN 0.102 nan 8.280 nan 0.000 0.520 143 R N 0.596 121.182 120.500 0.144 0.000 2.120 143 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 143 R C 2.066 178.337 176.300 -0.048 0.000 1.123 143 R CA 1.784 57.910 56.100 0.043 0.000 0.975 143 R CB -0.530 29.779 30.300 0.015 0.000 0.866 143 R HN 0.370 nan 8.270 nan 0.000 0.446 144 T N -2.270 112.183 114.554 -0.168 0.000 3.025 144 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 144 T C 1.140 175.579 174.700 -0.435 0.000 1.126 144 T CA 0.930 62.832 62.100 -0.329 0.000 1.105 144 T CB -0.303 68.280 68.868 -0.474 0.000 0.884 144 T HN 0.411 nan 8.240 nan 0.000 0.522 145 Y N 1.007 121.197 120.300 -0.184 0.000 2.457 145 Y HA 0.460 5.010 4.550 -0.001 0.000 0.263 145 Y C 2.070 177.927 175.900 -0.072 0.000 1.164 145 Y CA -0.206 57.802 58.100 -0.152 0.000 1.274 145 Y CB 0.149 38.474 38.460 -0.224 0.000 1.097 145 Y HN 0.387 nan 8.280 nan 0.000 0.523 146 G N 0.701 109.535 108.800 0.057 0.000 2.176 146 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.253 146 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.253 146 G C 0.251 175.205 174.900 0.090 0.000 0.979 146 G CA -0.071 45.072 45.100 0.071 0.000 0.641 146 G HN 0.277 nan 8.290 nan 0.000 0.530 147 I N 1.330 121.956 120.570 0.094 0.000 2.775 147 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 147 I C 0.980 177.138 176.117 0.069 0.000 1.203 147 I CA 0.591 61.950 61.300 0.098 0.000 1.433 147 I CB 0.454 38.509 38.000 0.091 0.000 1.354 147 I HN 0.038 nan 8.210 nan 0.000 0.579 148 K N 6.596 127.018 120.400 0.036 0.000 2.143 148 K HA 0.611 4.930 4.320 -0.001 0.000 0.272 148 K C -0.749 175.842 176.600 -0.015 0.000 1.001 148 K CA -0.484 55.793 56.287 -0.016 0.000 0.915 148 K CB 1.413 33.863 32.500 -0.082 0.000 1.047 148 K HN 0.431 nan 8.250 nan 0.000 0.458 149 I N 2.111 122.668 120.570 -0.021 0.000 2.418 149 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 149 I C -0.622 175.478 176.117 -0.029 0.000 1.008 149 I CA -0.576 60.711 61.300 -0.022 0.000 1.104 149 I CB 1.911 39.893 38.000 -0.031 0.000 1.264 149 I HN 0.610 nan 8.210 nan 0.000 0.438 150 A N 6.499 129.312 122.820 -0.012 0.000 2.304 150 A HA 0.792 5.112 4.320 -0.001 0.000 0.323 150 A C -0.623 176.964 177.584 0.005 0.000 1.195 150 A CA -0.508 51.541 52.037 0.020 0.000 0.826 150 A CB 1.206 20.260 19.000 0.090 0.000 1.184 150 A HN 0.434 nan 8.150 nan 0.000 0.496 151 V N 2.369 122.281 119.914 -0.003 0.000 2.539 151 V HA 0.345 4.464 4.120 -0.001 0.000 0.292 151 V C -0.200 175.903 176.094 0.016 0.000 1.045 151 V CA -0.405 61.892 62.300 -0.005 0.000 0.945 151 V CB 1.704 33.515 31.823 -0.020 0.000 0.993 151 V HN 0.990 nan 8.190 nan 0.000 0.464 152 D N 2.242 122.658 120.400 0.026 0.000 2.340 152 D HA 0.326 4.965 4.640 -0.001 0.000 0.243 152 D C 0.042 176.365 176.300 0.039 0.000 0.988 152 D CA -0.340 53.681 54.000 0.035 0.000 0.959 152 D CB 0.958 41.784 40.800 0.043 0.000 1.226 152 D HN 0.523 nan 8.370 nan 0.000 0.509 153 N N 0.848 119.570 118.700 0.036 0.000 2.705 153 N HA -0.163 4.577 4.740 -0.001 0.000 0.255 153 N C -0.567 174.969 175.510 0.043 0.000 1.008 153 N CA 0.465 53.536 53.050 0.035 0.000 0.742 153 N CB -0.940 37.558 38.487 0.018 0.000 0.906 153 N HN 0.365 nan 8.380 nan 0.000 0.541 154 I N -0.493 120.099 120.570 0.036 0.000 2.472 154 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 154 I C 1.873 178.030 176.117 0.066 0.000 1.016 154 I CA 1.003 62.323 61.300 0.034 0.000 1.348 154 I CB 0.657 38.655 38.000 -0.004 0.000 1.417 154 I HN 0.498 nan 8.210 nan 0.000 0.521 155 G N 5.400 114.245 108.800 0.075 0.000 2.345 155 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.218 155 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.218 155 G C 1.014 176.057 174.900 0.239 0.000 1.058 155 G CA 0.539 45.702 45.100 0.104 0.000 0.632 155 G HN 0.562 nan 8.290 nan 0.000 0.508 156 K N 0.624 121.158 120.400 0.223 0.000 2.530 156 K HA 0.329 4.649 4.320 -0.001 0.000 0.218 156 K C 2.353 178.994 176.600 0.069 0.000 1.064 156 K CA 1.112 57.498 56.287 0.165 0.000 1.084 156 K CB -0.204 32.349 32.500 0.089 0.000 1.392 156 K HN 0.247 nan 8.250 nan 0.000 0.465 157 E N 0.020 120.222 120.200 0.003 0.000 2.158 157 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 157 E C 0.182 176.800 176.600 0.029 0.000 0.982 157 E CA 0.612 56.981 56.400 -0.051 0.000 0.823 157 E CB 0.134 29.677 29.700 -0.262 0.000 0.766 157 E HN 0.139 nan 8.360 nan 0.000 0.468 158 S N 1.570 117.298 115.700 0.048 0.000 2.457 158 S HA 0.178 4.647 4.470 -0.001 0.000 0.216 158 S C -0.453 174.189 174.600 0.070 0.000 1.392 158 S CA -0.669 57.579 58.200 0.080 0.000 1.102 158 S CB -0.078 63.175 63.200 0.087 0.000 1.114 158 S HN 0.126 nan 8.310 nan 0.000 0.484 159 S N 3.530 119.274 115.700 0.073 0.000 2.130 159 S HA 0.448 4.917 4.470 -0.001 0.000 0.165 159 S C -0.833 173.805 174.600 0.062 0.000 1.677 159 S CA -0.850 57.389 58.200 0.066 0.000 1.227 159 S CB 0.184 63.430 63.200 0.077 0.000 1.115 159 S HN 0.529 nan 8.310 nan 0.000 0.452 160 N N 2.546 121.282 118.700 0.060 0.000 2.504 160 N HA 0.384 5.123 4.740 -0.001 0.000 0.280 160 N C 0.630 176.170 175.510 0.051 0.000 1.052 160 N CA -0.590 52.495 53.050 0.058 0.000 0.887 160 N CB 1.311 39.840 38.487 0.070 0.000 1.323 160 N HN 0.463 nan 8.380 nan 0.000 0.509 161 L N 1.949 123.195 121.223 0.038 0.000 2.017 161 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 161 L C 1.308 178.198 176.870 0.034 0.000 1.073 161 L CA 1.297 56.153 54.840 0.026 0.000 0.745 161 L CB -0.220 41.849 42.059 0.017 0.000 0.894 161 L HN 0.465 nan 8.230 nan 0.000 0.432 162 D N -0.300 120.125 120.400 0.041 0.000 2.203 162 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 162 D C 2.368 178.713 176.300 0.076 0.000 0.997 162 D CA 1.259 55.288 54.000 0.049 0.000 0.863 162 D CB 0.019 40.847 40.800 0.047 0.000 0.928 162 D HN 0.222 nan 8.370 nan 0.000 0.458 163 R N -0.593 119.964 120.500 0.094 0.000 2.112 163 R HA 0.192 4.531 4.340 -0.001 0.000 0.216 163 R C 2.355 178.727 176.300 0.120 0.000 1.080 163 R CA 0.242 56.441 56.100 0.167 0.000 0.996 163 R CB -0.012 30.400 30.300 0.187 0.000 0.902 163 R HN 0.194 nan 8.270 nan 0.000 0.449 164 I N 0.935 121.539 120.570 0.057 0.000 2.127 164 I HA -0.307 3.862 4.170 -0.001 0.000 0.241 164 I C 2.581 178.686 176.117 -0.020 0.000 1.075 164 I CA 1.544 62.844 61.300 0.000 0.000 1.334 164 I CB -0.404 37.595 38.000 -0.002 0.000 1.040 164 I HN 0.196 nan 8.210 nan 0.000 0.405 165 A N 0.472 123.293 122.820 0.002 0.000 1.902 165 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 165 A C 2.246 179.830 177.584 0.000 0.000 1.181 165 A CA 1.548 53.583 52.037 -0.003 0.000 0.623 165 A CB -0.813 18.191 19.000 0.007 0.000 0.818 165 A HN 0.383 nan 8.150 nan 0.000 0.443 166 L N -0.943 120.299 121.223 0.033 0.000 2.046 166 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 166 L C 2.219 179.079 176.870 -0.016 0.000 1.077 166 L CA 1.995 56.871 54.840 0.060 0.000 0.747 166 L CB -0.526 41.634 42.059 0.168 0.000 0.896 166 L HN 0.383 nan 8.230 nan 0.000 0.432 167 L N -0.594 120.545 121.223 -0.140 0.000 2.095 167 L HA 0.100 4.439 4.340 -0.001 0.000 0.204 167 L C 1.288 178.051 176.870 -0.179 0.000 1.080 167 L CA 1.197 55.835 54.840 -0.337 0.000 0.759 167 L CB -0.334 41.344 42.059 -0.635 0.000 0.914 167 L HN 0.356 nan 8.230 nan 0.000 0.439 168 S N 0.459 116.087 115.700 -0.121 0.000 3.667 168 S HA -0.078 4.391 4.470 -0.001 0.000 0.405 168 S C -2.243 172.307 174.600 -0.082 0.000 0.913 168 S CA 0.315 58.468 58.200 -0.077 0.000 1.288 168 S CB -1.604 61.563 63.200 -0.055 0.000 0.905 168 S HN 0.526 nan 8.310 nan 0.000 0.550 169 P HA 0.329 nan 4.420 nan 0.000 0.276 169 P C 0.535 177.808 177.300 -0.045 0.000 1.252 169 P CA -0.378 62.675 63.100 -0.079 0.000 0.802 169 P CB 0.583 32.232 31.700 -0.085 0.000 1.035 170 D N -0.133 120.247 120.400 -0.032 0.000 2.277 170 D HA 0.050 4.690 4.640 -0.001 0.000 0.208 170 D C 0.488 176.795 176.300 0.011 0.000 0.962 170 D CA 1.252 55.244 54.000 -0.013 0.000 0.865 170 D CB 0.255 41.044 40.800 -0.017 0.000 0.939 170 D HN 0.215 nan 8.370 nan 0.000 0.510 171 L N 0.304 121.533 121.223 0.010 0.000 2.472 171 L HA 0.354 4.694 4.340 -0.001 0.000 0.260 171 L C -1.249 175.631 176.870 0.017 0.000 0.963 171 L CA -0.454 54.410 54.840 0.041 0.000 0.829 171 L CB 2.976 45.087 42.059 0.087 0.000 1.348 171 L HN -0.269 nan 8.230 nan 0.000 0.408 172 L N 3.183 124.408 121.223 0.002 0.000 2.325 172 L HA 0.523 4.862 4.340 -0.001 0.000 0.281 172 L C -0.516 176.325 176.870 -0.049 0.000 1.004 172 L CA -0.717 54.105 54.840 -0.029 0.000 0.823 172 L CB 1.649 43.674 42.059 -0.057 0.000 1.236 172 L HN 0.456 nan 8.230 nan 0.000 0.415 173 K N 4.939 125.322 120.400 -0.028 0.000 2.234 173 K HA 0.570 4.889 4.320 -0.001 0.000 0.277 173 K C -0.817 175.743 176.600 -0.067 0.000 1.038 173 K CA -0.366 55.897 56.287 -0.039 0.000 0.888 173 K CB 1.719 34.227 32.500 0.014 0.000 1.091 173 K HN 0.470 nan 8.250 nan 0.000 0.467 174 I N 2.407 122.888 120.570 -0.148 0.000 2.362 174 I HA 0.087 4.257 4.170 -0.001 0.000 0.289 174 I C -0.127 176.008 176.117 0.030 0.000 0.994 174 I CA -0.836 60.396 61.300 -0.113 0.000 1.158 174 I CB 1.506 39.298 38.000 -0.346 0.000 1.315 174 I HN 0.538 nan 8.210 nan 0.000 0.451 175 D N 6.359 126.818 120.400 0.098 0.000 2.255 175 D HA 0.311 4.950 4.640 -0.001 0.000 0.249 175 D C 0.075 176.485 176.300 0.183 0.000 1.078 175 D CA -0.026 54.048 54.000 0.124 0.000 0.896 175 D CB 1.323 42.173 40.800 0.084 0.000 1.194 175 D HN 0.445 nan 8.370 nan 0.000 0.429 176 L N 2.762 124.086 121.223 0.170 0.000 3.014 176 L HA 0.181 4.521 4.340 -0.001 0.000 0.263 176 L C 1.777 178.693 176.870 0.077 0.000 1.207 176 L CA -0.174 54.762 54.840 0.159 0.000 1.017 176 L CB 0.090 42.261 42.059 0.186 0.000 1.360 176 L HN 0.453 nan 8.230 nan 0.000 0.560 177 Q N 0.844 120.678 119.800 0.056 0.000 2.084 177 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 177 Q C 2.487 178.477 176.000 -0.017 0.000 0.978 177 Q CA 1.847 57.671 55.803 0.035 0.000 0.844 177 Q CB -0.087 28.672 28.738 0.035 0.000 0.898 177 Q HN 0.603 nan 8.270 nan 0.000 0.426 178 A N 0.743 123.503 122.820 -0.099 0.000 1.978 178 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 178 A C 2.013 179.439 177.584 -0.264 0.000 1.170 178 A CA 1.171 53.046 52.037 -0.269 0.000 0.636 178 A CB -0.610 18.047 19.000 -0.571 0.000 0.810 178 A HN 0.361 nan 8.150 nan 0.000 0.448 179 L N -0.313 120.833 121.223 -0.129 0.000 2.127 179 L HA -0.076 4.264 4.340 -0.001 0.000 0.211 179 L C 1.255 178.152 176.870 0.045 0.000 1.089 179 L CA 1.508 56.340 54.840 -0.014 0.000 0.757 179 L CB -0.407 41.681 42.059 0.050 0.000 0.899 179 L HN 0.302 nan 8.230 nan 0.000 0.434 186 P HA 0.475 nan 4.420 nan 0.000 0.277 186 P C 0.697 177.914 177.300 -0.138 0.000 1.271 186 P CA -0.472 62.573 63.100 -0.092 0.000 0.795 186 P CB 0.483 32.174 31.700 -0.015 0.000 1.101 187 S N -0.677 115.027 115.700 0.006 0.000 2.381 187 S HA -0.261 4.209 4.470 -0.001 0.000 0.230 187 S C 1.719 176.388 174.600 0.115 0.000 1.052 187 S CA 1.636 59.893 58.200 0.096 0.000 1.068 187 S CB -1.170 62.105 63.200 0.125 0.000 0.918 187 S HN 0.600 nan 8.310 nan 0.000 0.448 188 Y N 1.819 122.119 120.300 0.000 0.000 2.165 188 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 188 Y C 2.378 178.313 175.900 0.059 0.000 1.155 188 Y CA 1.958 60.075 58.100 0.027 0.000 1.164 188 Y CB -0.405 38.055 38.460 0.000 0.000 0.978 188 Y HN 0.313 nan 8.280 nan 0.000 0.513 189 E N -1.503 118.677 120.200 -0.034 0.000 2.150 189 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 189 E C 1.831 178.479 176.600 0.080 0.000 0.985 189 E CA 1.175 57.568 56.400 -0.013 0.000 0.814 189 E CB -0.162 29.555 29.700 0.029 0.000 0.752 189 E HN 0.726 nan 8.360 nan 0.000 0.466 190 H N -1.170 117.963 119.070 0.104 0.000 2.363 190 H HA -0.072 4.484 4.556 -0.001 0.000 0.301 190 H C 2.193 177.623 175.328 0.171 0.000 1.074 190 H CA 1.045 57.189 56.048 0.160 0.000 1.354 190 H CB 0.304 30.147 29.762 0.135 0.000 1.397 190 H HN 0.017 nan 8.280 nan 0.000 0.516 191 V N 1.252 121.278 119.914 0.185 0.000 2.287 191 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 191 V C 2.407 178.517 176.094 0.027 0.000 1.053 191 V CA 1.607 63.959 62.300 0.087 0.000 1.027 191 V CB -0.515 31.334 31.823 0.043 0.000 0.646 191 V HN 0.380 nan 8.190 nan 0.000 0.447 192 L N -1.161 120.028 121.223 -0.057 0.000 2.083 192 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 192 L C 2.517 179.449 176.870 0.104 0.000 1.083 192 L CA 2.128 56.957 54.840 -0.019 0.000 0.752 192 L CB -0.729 41.315 42.059 -0.025 0.000 0.899 192 L HN 0.488 nan 8.230 nan 0.000 0.433 193 Y N 1.120 121.454 120.300 0.058 0.000 2.128 193 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 193 Y C 2.895 178.825 175.900 0.049 0.000 1.154 193 Y CA 1.780 59.923 58.100 0.070 0.000 1.149 193 Y CB -0.405 38.127 38.460 0.121 0.000 0.976 193 Y HN 0.250 nan 8.280 nan 0.000 0.505 194 S N -0.116 115.495 115.700 -0.148 0.000 2.402 194 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 194 S C 2.004 176.511 174.600 -0.156 0.000 1.021 194 S CA 1.400 59.456 58.200 -0.239 0.000 0.974 194 S CB -1.033 62.131 63.200 -0.060 0.000 0.800 194 S HN 0.560 nan 8.310 nan 0.000 0.484 195 I N 1.621 122.144 120.570 -0.077 0.000 2.252 195 I HA -0.133 4.037 4.170 -0.001 0.000 0.245 195 I C 2.996 179.067 176.117 -0.075 0.000 1.102 195 I CA 1.246 62.510 61.300 -0.059 0.000 1.385 195 I CB -0.559 37.421 38.000 -0.034 0.000 1.064 195 I HN 0.396 nan 8.210 nan 0.000 0.414 196 S N 0.988 116.643 115.700 -0.075 0.000 2.359 196 S HA -0.169 4.301 4.470 -0.001 0.000 0.224 196 S C 2.045 176.580 174.600 -0.107 0.000 1.035 196 S CA 1.440 59.600 58.200 -0.067 0.000 1.018 196 S CB -0.275 62.911 63.200 -0.023 0.000 0.876 196 S HN 0.296 nan 8.310 nan 0.000 0.448 197 L N 0.645 121.758 121.223 -0.183 0.000 1.994 197 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 197 L C 2.513 179.316 176.870 -0.112 0.000 1.071 197 L CA 1.270 56.006 54.840 -0.174 0.000 0.745 197 L CB -0.704 41.197 42.059 -0.264 0.000 0.892 197 L HN 0.363 nan 8.230 nan 0.000 0.431 198 L N 0.469 121.629 121.223 -0.105 0.000 2.081 198 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 198 L C 2.549 179.385 176.870 -0.057 0.000 1.080 198 L CA 2.090 56.889 54.840 -0.069 0.000 0.754 198 L CB -0.711 41.314 42.059 -0.057 0.000 0.893 198 L HN 0.177 nan 8.230 nan 0.000 0.433 199 A N -0.762 122.021 122.820 -0.061 0.000 1.930 199 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 199 A C 2.530 180.084 177.584 -0.049 0.000 1.175 199 A CA 1.539 53.545 52.037 -0.051 0.000 0.627 199 A CB -0.565 18.404 19.000 -0.052 0.000 0.815 199 A HN 0.494 nan 8.150 nan 0.000 0.443 200 R N -0.569 119.897 120.500 -0.057 0.000 2.075 200 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 200 R C 2.039 178.312 176.300 -0.045 0.000 1.126 200 R CA 1.699 57.767 56.100 -0.054 0.000 0.963 200 R CB -0.140 30.124 30.300 -0.060 0.000 0.858 200 R HN 0.378 nan 8.270 nan 0.000 0.435 201 K N 0.343 120.716 120.400 -0.045 0.000 2.097 201 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 201 K C 1.824 178.405 176.600 -0.032 0.000 1.049 201 K CA 1.540 57.806 56.287 -0.036 0.000 0.933 201 K CB -0.026 32.452 32.500 -0.036 0.000 0.717 201 K HN 0.392 nan 8.250 nan 0.000 0.442 202 I N -4.905 115.645 120.570 -0.033 0.000 3.783 202 I HA 0.339 4.509 4.170 -0.001 0.000 0.310 202 I C 0.744 176.843 176.117 -0.029 0.000 1.274 202 I CA 0.319 61.602 61.300 -0.029 0.000 1.294 202 I CB 0.641 38.623 38.000 -0.030 0.000 1.051 202 I HN 0.133 nan 8.210 nan 0.000 0.435 203 G N 1.803 110.585 108.800 -0.030 0.000 2.165 203 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.226 203 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.226 203 G C 0.115 175.003 174.900 -0.020 0.000 1.035 203 G CA -0.109 44.975 45.100 -0.026 0.000 0.744 203 G HN 0.901 nan 8.290 nan 0.000 0.501 204 A N -0.182 122.624 122.820 -0.024 0.000 2.276 204 A HA 0.962 5.282 4.320 -0.001 0.000 0.316 204 A C 0.705 178.284 177.584 -0.009 0.000 1.229 204 A CA 0.638 52.666 52.037 -0.015 0.000 0.851 204 A CB 0.972 19.956 19.000 -0.025 0.000 1.165 204 A HN 2.083 nan 8.150 nan 0.000 0.513 205 A N 2.597 125.430 122.820 0.023 0.000 2.371 205 A HA 0.615 4.934 4.320 -0.001 0.000 0.257 205 A C -0.116 177.483 177.584 0.025 0.000 1.089 205 A CA -0.299 51.757 52.037 0.032 0.000 0.794 205 A CB 0.084 19.160 19.000 0.126 0.000 1.029 205 A HN 0.846 nan 8.150 nan 0.000 0.488 206 L N 1.991 123.202 121.223 -0.021 0.000 2.275 206 L HA 0.401 4.740 4.340 -0.001 0.000 0.288 206 L C -0.573 176.266 176.870 -0.052 0.000 1.046 206 L CA -0.676 54.114 54.840 -0.085 0.000 0.805 206 L CB 1.229 43.218 42.059 -0.116 0.000 1.193 206 L HN 0.605 nan 8.230 nan 0.000 0.426 207 L N 4.571 125.751 121.223 -0.073 0.000 2.294 207 L HA 0.419 4.759 4.340 -0.001 0.000 0.283 207 L C -1.101 175.711 176.870 -0.097 0.000 1.015 207 L CA -0.201 54.635 54.840 -0.007 0.000 0.831 207 L CB 0.590 42.678 42.059 0.048 0.000 1.217 207 L HN 0.240 nan 8.230 nan 0.000 0.420 208 Y N 3.941 124.261 120.300 0.032 0.000 2.383 208 Y HA 0.418 4.968 4.550 -0.001 0.000 0.344 208 Y C 0.640 176.628 175.900 0.148 0.000 0.986 208 Y CA -0.300 57.879 58.100 0.130 0.000 1.175 208 Y CB 0.756 39.355 38.460 0.231 0.000 1.152 208 Y HN 0.674 nan 8.280 nan 0.000 0.511 209 E N 0.578 120.903 120.200 0.209 0.000 2.303 209 E HA 0.366 4.716 4.350 -0.001 0.000 0.254 209 E C -0.754 175.937 176.600 0.151 0.000 0.979 209 E CA -0.872 55.617 56.400 0.149 0.000 0.843 209 E CB 0.975 30.712 29.700 0.063 0.000 1.245 209 E HN 0.463 nan 8.360 nan 0.000 0.413 210 D N -0.145 120.312 120.400 0.095 0.000 2.772 210 D HA -0.169 4.470 4.640 -0.001 0.000 0.233 210 D C -0.694 175.673 176.300 0.113 0.000 1.143 210 D CA 0.789 54.840 54.000 0.085 0.000 0.700 210 D CB -1.261 39.593 40.800 0.089 0.000 1.076 210 D HN 0.442 nan 8.370 nan 0.000 0.430 211 I N 1.107 121.759 120.570 0.137 0.000 2.363 211 I HA 0.015 4.184 4.170 -0.001 0.000 0.292 211 I C 1.520 177.727 176.117 0.149 0.000 1.075 211 I CA 0.493 61.863 61.300 0.117 0.000 1.333 211 I CB 0.441 38.550 38.000 0.181 0.000 1.415 211 I HN 0.045 nan 8.210 nan 0.000 0.502 212 E N 5.628 125.873 120.200 0.074 0.000 2.921 212 E HA 0.609 4.959 4.350 -0.001 0.000 0.203 212 E C -0.353 176.264 176.600 0.029 0.000 0.975 212 E CA -0.468 56.038 56.400 0.176 0.000 1.225 212 E CB 0.810 30.667 29.700 0.262 0.000 1.048 212 E HN 0.557 nan 8.360 nan 0.000 0.477 213 A N 0.406 123.052 122.820 -0.289 0.000 2.515 213 A HA 0.394 4.714 4.320 -0.001 0.000 0.299 213 A C -0.409 176.576 177.584 -0.998 0.000 1.179 213 A CA -0.456 51.278 52.037 -0.504 0.000 0.656 213 A CB 0.923 19.641 19.000 -0.469 0.000 1.306 213 A HN 0.000 nan 8.150 nan 0.000 0.459 214 N N -0.706 117.579 118.700 -0.692 0.000 2.173 214 N HA -0.037 4.702 4.740 -0.001 0.000 0.184 214 N C 1.499 176.852 175.510 -0.262 0.000 1.025 214 N CA 2.279 55.011 53.050 -0.529 0.000 0.852 214 N CB -0.503 37.900 38.487 -0.140 0.000 0.998 214 N HN 0.698 nan 8.380 nan 0.000 0.427 215 F N 0.375 120.258 119.950 -0.111 0.000 2.333 215 F HA 0.004 4.531 4.527 -0.001 0.000 0.300 215 F C 1.885 177.671 175.800 -0.024 0.000 1.083 215 F CA 0.771 58.745 58.000 -0.043 0.000 1.395 215 F CB -0.708 38.281 39.000 -0.018 0.000 1.056 215 F HN 0.045 nan 8.300 nan 0.000 0.529 216 Q N 0.353 119.757 119.800 -0.659 0.000 2.137 216 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 216 Q C 2.210 178.135 176.000 -0.125 0.000 0.960 216 Q CA 1.214 56.806 55.803 -0.350 0.000 0.847 216 Q CB -0.314 28.143 28.738 -0.468 0.000 0.915 216 Q HN 0.508 nan 8.270 nan 0.000 0.448 217 L N 1.124 122.229 121.223 -0.198 0.000 2.027 217 L HA -0.229 4.110 4.340 -0.001 0.000 0.206 217 L C 2.439 179.168 176.870 -0.235 0.000 1.074 217 L CA 2.093 56.866 54.840 -0.112 0.000 0.745 217 L CB -0.660 41.375 42.059 -0.040 0.000 0.898 217 L HN 0.178 nan 8.230 nan 0.000 0.433 218 Q N -0.974 118.601 119.800 -0.375 0.000 2.062 218 Q HA -0.352 3.988 4.340 -0.001 0.000 0.209 218 Q C 2.251 178.061 176.000 -0.317 0.000 0.996 218 Q CA 2.732 58.075 55.803 -0.768 0.000 0.859 218 Q CB -1.144 27.396 28.738 -0.330 0.000 0.920 218 Q HN 0.615 nan 8.270 nan 0.000 0.415 219 Y N 0.161 120.349 120.300 -0.187 0.000 2.128 219 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 219 Y C 2.226 177.979 175.900 -0.246 0.000 1.154 219 Y CA 2.271 60.301 58.100 -0.116 0.000 1.149 219 Y CB -0.827 37.628 38.460 -0.009 0.000 0.976 219 Y HN 0.282 nan 8.280 nan 0.000 0.505 220 A N -0.281 122.389 122.820 -0.250 0.000 1.883 220 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 220 A C 2.113 179.513 177.584 -0.307 0.000 1.186 220 A CA 1.813 53.422 52.037 -0.714 0.000 0.624 220 A CB -1.785 17.066 19.000 -0.248 0.000 0.822 220 A HN 0.845 nan 8.150 nan 0.000 0.444 221 W N 1.346 122.479 121.300 -0.279 0.000 2.358 221 W HA -0.205 4.455 4.660 -0.001 0.000 0.303 221 W C 2.410 178.744 176.519 -0.309 0.000 1.208 221 W CA 2.123 59.302 57.345 -0.277 0.000 1.274 221 W CB -0.024 29.112 29.460 -0.541 0.000 1.138 221 W HN 0.387 nan 8.180 nan 0.000 0.515 222 R N 0.204 120.559 120.500 -0.242 0.000 2.276 222 R HA -0.012 4.327 4.340 -0.001 0.000 0.203 222 R C 0.176 176.214 176.300 -0.437 0.000 1.017 222 R CA 1.160 57.029 56.100 -0.385 0.000 1.010 222 R CB -0.924 29.317 30.300 -0.098 0.000 0.900 222 R HN 0.173 nan 8.270 nan 0.000 0.469 223 N N 0.879 119.297 118.700 -0.471 0.000 2.538 223 N HA 0.103 4.842 4.740 -0.001 0.000 0.291 223 N C -0.108 175.312 175.510 -0.150 0.000 1.323 223 N CA 0.626 53.469 53.050 -0.345 0.000 0.934 223 N CB 1.280 39.455 38.487 -0.520 0.000 1.255 223 N HN 0.504 nan 8.380 nan 0.000 0.509 224 G N 0.298 108.965 108.800 -0.222 0.000 2.166 224 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 224 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 224 G C 0.579 175.443 174.900 -0.060 0.000 0.986 224 G CA 0.078 45.089 45.100 -0.147 0.000 0.683 224 G HN 0.527 nan 8.290 nan 0.000 0.527 225 G N -0.521 108.276 108.800 -0.004 0.000 2.298 225 G HA2 0.388 4.348 3.960 -0.001 0.000 0.263 225 G HA3 0.388 4.348 3.960 -0.001 0.000 0.263 225 G C 0.745 175.451 174.900 -0.324 0.000 1.229 225 G CA 0.550 45.673 45.100 0.038 0.000 0.976 225 G HN 0.547 nan 8.290 nan 0.000 0.459 226 R N 1.781 122.041 120.500 -0.400 0.000 2.156 226 R HA 0.170 4.510 4.340 -0.001 0.000 0.207 226 R C -0.388 175.344 176.300 -0.947 0.000 1.040 226 R CA 0.421 56.154 56.100 -0.610 0.000 1.013 226 R CB 0.248 30.190 30.300 -0.596 0.000 0.931 226 R HN 0.613 nan 8.270 nan 0.000 0.465 227 Y N -1.233 118.749 120.300 -0.529 0.000 2.545 227 Y HA 0.445 4.995 4.550 -0.001 0.000 0.348 227 Y C -0.950 174.589 175.900 -0.601 0.000 1.002 227 Y CA -1.188 56.660 58.100 -0.420 0.000 1.039 227 Y CB 1.815 40.197 38.460 -0.130 0.000 1.271 227 Y HN -0.221 nan 8.280 nan 0.000 0.467 228 F N 0.781 120.967 119.950 0.394 0.000 2.588 228 F HA 0.589 5.116 4.527 -0.001 0.000 0.310 228 F C -0.626 175.359 175.800 0.308 0.000 1.082 228 F CA -0.867 57.339 58.000 0.343 0.000 0.929 228 F CB 2.402 41.616 39.000 0.356 0.000 1.254 228 F HN 0.316 nan 8.300 nan 0.000 0.455 229 Q N 1.447 121.492 119.800 0.408 0.000 2.320 229 Q HA 0.698 5.038 4.340 -0.001 0.000 0.272 229 Q C -1.011 175.109 176.000 0.199 0.000 1.023 229 Q CA -0.680 55.279 55.803 0.261 0.000 0.855 229 Q CB 2.852 31.640 28.738 0.084 0.000 1.367 229 Q HN 1.088 nan 8.270 nan 0.000 0.406 230 G N 0.870 109.760 108.800 0.151 0.000 2.336 230 G HA2 0.040 4.000 3.960 -0.001 0.000 0.300 230 G HA3 0.040 4.000 3.960 -0.001 0.000 0.300 230 G C -0.930 174.008 174.900 0.064 0.000 1.375 230 G CA -0.599 44.530 45.100 0.049 0.000 0.885 230 G HN 0.534 nan 8.290 nan 0.000 0.599 231 Y N -0.446 119.949 120.300 0.159 0.000 2.151 231 Y HA -0.169 4.380 4.550 -0.001 0.000 0.284 231 Y C 2.627 178.602 175.900 0.124 0.000 1.166 231 Y CA 2.557 60.737 58.100 0.134 0.000 1.163 231 Y CB -0.534 37.996 38.460 0.116 0.000 0.974 231 Y HN 0.630 nan 8.280 nan 0.000 0.511 232 Y N 0.094 120.501 120.300 0.178 0.000 2.207 232 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 232 Y C 1.940 177.851 175.900 0.018 0.000 1.156 232 Y CA 1.474 59.619 58.100 0.074 0.000 1.182 232 Y CB -0.456 38.020 38.460 0.026 0.000 0.979 232 Y HN 0.044 nan 8.280 nan 0.000 0.521 233 L N -1.427 119.822 121.223 0.043 0.000 2.013 233 L HA 0.050 4.390 4.340 -0.001 0.000 0.204 233 L C -0.097 176.742 176.870 -0.053 0.000 1.081 233 L CA 0.517 55.276 54.840 -0.135 0.000 0.751 233 L CB -0.404 41.596 42.059 -0.098 0.000 0.901 233 L HN -0.162 nan 8.230 nan 0.000 0.440 234 V N -0.316 119.689 119.914 0.151 0.000 2.697 234 V HA 0.154 4.274 4.120 -0.001 0.000 0.300 234 V C -0.284 175.935 176.094 0.207 0.000 1.115 234 V CA -0.881 61.542 62.300 0.205 0.000 0.912 234 V CB 1.871 33.899 31.823 0.342 0.000 1.024 234 V HN 0.407 nan 8.190 nan 0.000 0.431 235 S N 5.420 121.249 115.700 0.215 0.000 2.589 235 S HA 0.487 4.956 4.470 -0.001 0.000 0.265 235 S C -2.541 172.190 174.600 0.218 0.000 1.342 235 S CA -0.803 57.550 58.200 0.255 0.000 1.005 235 S CB 0.521 63.911 63.200 0.318 0.000 0.909 235 S HN 0.546 nan 8.310 nan 0.000 0.555 236 P HA 0.305 nan 4.420 nan 0.000 0.276 236 P C -0.536 176.914 177.300 0.250 0.000 1.230 236 P CA -0.278 62.977 63.100 0.258 0.000 0.776 236 P CB 0.999 32.878 31.700 0.298 0.000 0.888 237 S N 0.821 116.574 115.700 0.089 0.000 2.704 237 S HA 0.364 4.834 4.470 -0.001 0.000 0.296 237 S C 0.719 174.931 174.600 -0.647 0.000 1.138 237 S CA -0.641 57.426 58.200 -0.221 0.000 0.875 237 S CB 1.464 64.621 63.200 -0.071 0.000 1.151 237 S HN 0.436 nan 8.310 nan 0.000 0.500 238 E N 0.093 119.751 120.200 -0.904 0.000 2.489 238 E HA 0.133 4.483 4.350 -0.001 0.000 0.193 238 E C -0.347 176.064 176.600 -0.315 0.000 1.057 238 E CA 0.259 56.213 56.400 -0.744 0.000 0.866 238 E CB -0.222 29.106 29.700 -0.621 0.000 0.916 238 E HN 0.593 nan 8.360 nan 0.000 0.500 239 T N 0.933 115.307 114.554 -0.300 0.000 2.876 239 T HA 0.448 4.798 4.350 -0.001 0.000 0.289 239 T C -0.211 174.296 174.700 -0.322 0.000 1.014 239 T CA -0.701 61.174 62.100 -0.375 0.000 0.986 239 T CB 1.025 69.759 68.868 -0.224 0.000 1.021 239 T HN -0.007 nan 8.240 nan 0.000 0.458 240 F N 1.610 121.271 119.950 -0.481 0.000 2.506 240 F HA 0.296 4.823 4.527 -0.001 0.000 0.351 240 F C 0.742 176.472 175.800 -0.117 0.000 1.136 240 F CA -0.891 56.825 58.000 -0.474 0.000 1.298 240 F CB 0.423 39.077 39.000 -0.577 0.000 1.145 240 F HN 0.180 nan 8.300 nan 0.000 0.593 241 L N 1.204 122.604 121.223 0.295 0.000 2.416 241 L HA 0.341 4.681 4.340 -0.001 0.000 0.263 241 L C -0.257 176.706 176.870 0.155 0.000 1.065 241 L CA -1.241 53.717 54.840 0.197 0.000 0.798 241 L CB 0.704 42.895 42.059 0.221 0.000 1.267 241 L HN 0.457 nan 8.230 nan 0.000 0.467 242 E N 0.217 120.482 120.200 0.108 0.000 2.414 242 E HA 0.044 4.394 4.350 -0.001 0.000 0.263 242 E C 0.618 177.268 176.600 0.083 0.000 1.000 242 E CA 0.219 56.668 56.400 0.081 0.000 0.914 242 E CB 0.414 30.152 29.700 0.064 0.000 0.948 242 E HN 0.287 nan 8.360 nan 0.000 0.444 243 R N 1.735 122.270 120.500 0.059 0.000 2.189 243 R HA -0.085 4.254 4.340 -0.001 0.000 0.223 243 R C -0.065 176.276 176.300 0.069 0.000 1.092 243 R CA 0.880 57.003 56.100 0.038 0.000 0.989 243 R CB 0.214 30.525 30.300 0.018 0.000 0.876 243 R HN 0.451 nan 8.270 nan 0.000 0.457 244 D N 0.086 120.532 120.400 0.076 0.000 2.388 244 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 244 D C 1.392 177.747 176.300 0.092 0.000 1.133 244 D CA 0.038 54.088 54.000 0.084 0.000 0.831 244 D CB 0.513 41.347 40.800 0.056 0.000 0.962 244 D HN -0.084 nan 8.370 nan 0.000 0.502 245 V N 0.158 120.145 119.914 0.121 0.000 2.370 245 V HA -0.243 3.876 4.120 -0.001 0.000 0.252 245 V C 1.372 177.513 176.094 0.078 0.000 1.068 245 V CA 1.714 64.083 62.300 0.114 0.000 1.061 245 V CB 0.060 31.980 31.823 0.162 0.000 0.656 245 V HN 0.164 nan 8.190 nan 0.000 0.455 246 L N -1.136 120.144 121.223 0.095 0.000 2.966 246 L HA 0.306 4.646 4.340 -0.001 0.000 0.262 246 L C 1.835 178.651 176.870 -0.090 0.000 1.165 246 L CA 0.937 55.744 54.840 -0.054 0.000 0.978 246 L CB -0.255 41.663 42.059 -0.236 0.000 1.337 246 L HN 0.226 nan 8.230 nan 0.000 0.563 247 K N -0.466 119.929 120.400 -0.009 0.000 2.059 247 K HA -0.263 4.057 4.320 -0.001 0.000 0.212 247 K C 1.730 178.283 176.600 -0.077 0.000 1.050 247 K CA 1.855 58.131 56.287 -0.019 0.000 0.927 247 K CB 0.255 32.771 32.500 0.027 0.000 0.714 247 K HN 0.271 nan 8.250 nan 0.000 0.447 248 Q N 0.035 119.791 119.800 -0.073 0.000 2.049 248 Q HA -0.140 4.199 4.340 -0.001 0.000 0.198 248 Q C 2.123 178.039 176.000 -0.141 0.000 0.971 248 Q CA 1.355 57.108 55.803 -0.084 0.000 0.833 248 Q CB -0.388 28.315 28.738 -0.059 0.000 0.896 248 Q HN 0.379 nan 8.270 nan 0.000 0.434 249 R N 0.468 120.863 120.500 -0.175 0.000 2.073 249 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 249 R C 2.311 178.407 176.300 -0.340 0.000 1.134 249 R CA 1.029 56.992 56.100 -0.229 0.000 0.952 249 R CB -0.212 29.946 30.300 -0.236 0.000 0.850 249 R HN 0.213 nan 8.270 nan 0.000 0.433 250 L N 0.685 121.651 121.223 -0.428 0.000 2.027 250 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 250 L C 2.743 179.139 176.870 -0.791 0.000 1.074 250 L CA 1.142 55.527 54.840 -0.759 0.000 0.745 250 L CB -0.480 41.135 42.059 -0.739 0.000 0.898 250 L HN 0.155 nan 8.230 nan 0.000 0.433 251 K N -0.008 120.163 120.400 -0.383 0.000 2.044 251 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 251 K C 2.192 178.741 176.600 -0.085 0.000 1.049 251 K CA 2.291 58.473 56.287 -0.175 0.000 0.927 251 K CB -0.479 32.005 32.500 -0.027 0.000 0.713 251 K HN 0.507 nan 8.250 nan 0.000 0.443 252 T N -2.081 112.414 114.554 -0.098 0.000 2.896 252 T HA -0.076 4.273 4.350 -0.001 0.000 0.263 252 T C 1.885 176.464 174.700 -0.201 0.000 1.050 252 T CA 1.119 63.201 62.100 -0.030 0.000 1.140 252 T CB 0.008 68.825 68.868 -0.085 0.000 0.877 252 T HN 0.260 nan 8.240 nan 0.000 0.457 253 E N -0.298 119.669 120.200 -0.389 0.000 2.153 253 E HA -0.071 4.278 4.350 -0.001 0.000 0.194 253 E C 1.520 177.598 176.600 -0.870 0.000 0.988 253 E CA 0.967 57.009 56.400 -0.596 0.000 0.811 253 E CB -0.212 29.164 29.700 -0.539 0.000 0.746 253 E HN 0.538 nan 8.360 nan 0.000 0.466 254 F N -0.157 119.405 119.950 -0.646 0.000 2.259 254 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 254 F C 1.987 177.432 175.800 -0.593 0.000 1.088 254 F CA 1.169 58.757 58.000 -0.686 0.000 1.358 254 F CB -1.022 37.719 39.000 -0.431 0.000 1.040 254 F HN 0.169 nan 8.300 nan 0.000 0.505 255 H N -0.426 118.546 119.070 -0.163 0.000 2.421 255 H HA -0.148 4.407 4.556 -0.001 0.000 0.298 255 H C 2.128 177.364 175.328 -0.154 0.000 1.087 255 H CA 1.684 57.665 56.048 -0.111 0.000 1.330 255 H CB -0.054 29.659 29.762 -0.081 0.000 1.388 255 H HN 0.320 nan 8.280 nan 0.000 0.526 256 Q N -0.136 119.560 119.800 -0.174 0.000 2.050 256 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 256 Q C 1.842 177.782 176.000 -0.099 0.000 0.980 256 Q CA 1.560 57.253 55.803 -0.183 0.000 0.840 256 Q CB -0.204 28.339 28.738 -0.325 0.000 0.898 256 Q HN 0.519 nan 8.270 nan 0.000 0.424 257 F N 0.598 120.408 119.950 -0.234 0.000 2.126 257 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 257 F C 2.206 177.858 175.800 -0.248 0.000 1.096 257 F CA 0.516 58.270 58.000 -0.409 0.000 1.255 257 F CB -0.238 38.050 39.000 -1.187 0.000 0.997 257 F HN 0.050 nan 8.300 nan 0.000 0.479 258 I N 0.333 120.876 120.570 -0.044 0.000 2.142 258 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 258 I C 2.672 178.902 176.117 0.189 0.000 1.078 258 I CA 1.957 63.372 61.300 0.192 0.000 1.343 258 I CB -0.927 37.179 38.000 0.177 0.000 1.046 258 I HN 0.237 nan 8.210 nan 0.000 0.405 259 T N -2.238 112.402 114.554 0.145 0.000 2.788 259 T HA -0.297 4.052 4.350 -0.001 0.000 0.268 259 T C 1.819 176.613 174.700 0.156 0.000 1.044 259 T CA 1.804 63.983 62.100 0.131 0.000 1.139 259 T CB -0.707 68.221 68.868 0.101 0.000 0.867 259 T HN 0.413 nan 8.240 nan 0.000 0.454 260 H N 1.350 120.480 119.070 0.099 0.000 2.428 260 H HA 0.082 4.638 4.556 -0.001 0.000 0.296 260 H C 2.284 177.692 175.328 0.133 0.000 1.062 260 H CA 1.434 57.548 56.048 0.111 0.000 1.350 260 H CB -0.072 29.767 29.762 0.128 0.000 1.403 260 H HN 0.260 nan 8.280 nan 0.000 0.533 261 E N 0.465 120.752 120.200 0.145 0.000 2.112 261 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 261 E C 2.063 178.699 176.600 0.060 0.000 0.979 261 E CA 0.409 56.873 56.400 0.108 0.000 0.814 261 E CB 0.114 29.977 29.700 0.273 0.000 0.762 261 E HN 0.422 nan 8.360 nan 0.000 0.460 262 K N 1.131 121.584 120.400 0.088 0.000 2.009 262 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 262 K C 2.126 178.748 176.600 0.037 0.000 1.049 262 K CA 1.090 57.416 56.287 0.065 0.000 0.929 262 K CB -0.450 32.096 32.500 0.076 0.000 0.714 262 K HN 0.059 nan 8.250 nan 0.000 0.440 263 K N 1.447 121.860 120.400 0.021 0.000 2.103 263 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 263 K C 2.193 178.780 176.600 -0.022 0.000 1.048 263 K CA 1.621 57.912 56.287 0.006 0.000 0.930 263 K CB -0.007 32.496 32.500 0.004 0.000 0.716 263 K HN 0.012 nan 8.250 nan 0.000 0.444 264 K N 0.444 120.791 120.400 -0.088 0.000 2.097 264 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 264 K C 2.048 178.652 176.600 0.007 0.000 1.050 264 K CA 0.988 57.226 56.287 -0.082 0.000 0.938 264 K CB 0.024 32.428 32.500 -0.160 0.000 0.718 264 K HN 0.130 nan 8.250 nan 0.000 0.442 265 L N 0.657 121.894 121.223 0.024 0.000 2.156 265 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 265 L C 2.053 178.988 176.870 0.108 0.000 1.095 265 L CA 1.274 56.147 54.840 0.054 0.000 0.770 265 L CB -0.154 41.923 42.059 0.029 0.000 0.914 265 L HN 0.238 nan 8.230 nan 0.000 0.439 266 E N -1.092 119.173 120.200 0.108 0.000 2.170 266 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 266 E C 2.147 178.864 176.600 0.195 0.000 0.981 266 E CA 1.345 57.850 56.400 0.177 0.000 0.830 266 E CB -0.036 29.743 29.700 0.131 0.000 0.775 266 E HN 0.379 nan 8.360 nan 0.000 0.470 267 T N 0.202 114.836 114.554 0.134 0.000 2.746 267 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 267 T C 2.060 176.869 174.700 0.182 0.000 1.039 267 T CA 1.143 63.324 62.100 0.134 0.000 1.142 267 T CB -0.213 68.709 68.868 0.090 0.000 0.866 267 T HN -0.047 nan 8.240 nan 0.000 0.444 268 V N 0.469 120.492 119.914 0.183 0.000 2.295 268 V HA -0.060 4.059 4.120 -0.001 0.000 0.246 268 V C 2.204 178.479 176.094 0.302 0.000 1.049 268 V CA 2.111 64.555 62.300 0.240 0.000 1.024 268 V CB -0.925 31.015 31.823 0.196 0.000 0.648 268 V HN 0.673 nan 8.190 nan 0.000 0.447 269 Y N 1.089 121.473 120.300 0.140 0.000 2.165 269 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 269 Y C 2.672 178.637 175.900 0.108 0.000 1.155 269 Y CA 2.236 60.399 58.100 0.105 0.000 1.164 269 Y CB -0.331 38.163 38.460 0.058 0.000 0.978 269 Y HN 0.344 nan 8.280 nan 0.000 0.513 270 E N -0.789 119.412 120.200 0.003 0.000 2.058 270 E HA -0.358 3.992 4.350 -0.001 0.000 0.194 270 E C 2.131 178.709 176.600 -0.037 0.000 0.997 270 E CA 1.838 58.191 56.400 -0.078 0.000 0.801 270 E CB -0.587 29.145 29.700 0.054 0.000 0.746 270 E HN 0.763 nan 8.360 nan 0.000 0.450 271 H N -0.190 118.906 119.070 0.043 0.000 2.353 271 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 271 H C 2.389 177.751 175.328 0.056 0.000 1.090 271 H CA 1.984 58.116 56.048 0.140 0.000 1.327 271 H CB -0.116 29.816 29.762 0.282 0.000 1.383 271 H HN 0.087 nan 8.280 nan 0.000 0.508 272 S N -0.417 115.296 115.700 0.020 0.000 2.370 272 S HA -0.184 4.286 4.470 -0.001 0.000 0.226 272 S C 2.018 176.518 174.600 -0.166 0.000 1.033 272 S CA 1.450 59.393 58.200 -0.428 0.000 1.011 272 S CB -0.173 62.851 63.200 -0.295 0.000 0.852 272 S HN 0.472 nan 8.310 nan 0.000 0.457 273 E N 1.049 121.117 120.200 -0.219 0.000 2.017 273 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 273 E C 2.367 178.950 176.600 -0.028 0.000 0.997 273 E CA 1.212 57.522 56.400 -0.149 0.000 0.804 273 E CB -0.598 28.924 29.700 -0.296 0.000 0.757 273 E HN 0.682 nan 8.360 nan 0.000 0.448 274 Q N -0.556 119.193 119.800 -0.084 0.000 2.181 274 Q HA -0.148 4.192 4.340 -0.001 0.000 0.205 274 Q C 2.078 178.017 176.000 -0.101 0.000 0.980 274 Q CA 0.888 56.632 55.803 -0.098 0.000 0.862 274 Q CB -0.209 28.440 28.738 -0.148 0.000 0.905 274 Q HN 0.199 nan 8.270 nan 0.000 0.429 275 F N -0.030 119.780 119.950 -0.233 0.000 2.113 275 F HA -0.262 4.264 4.527 -0.001 0.000 0.297 275 F C 2.229 177.813 175.800 -0.360 0.000 1.103 275 F CA 1.358 59.174 58.000 -0.306 0.000 1.248 275 F CB -0.305 38.474 39.000 -0.369 0.000 0.999 275 F HN 0.078 nan 8.300 nan 0.000 0.475 276 Y N 1.492 121.732 120.300 -0.101 0.000 2.165 276 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 276 Y C 2.183 178.092 175.900 0.014 0.000 1.155 276 Y CA 2.004 60.158 58.100 0.090 0.000 1.164 276 Y CB -0.522 38.088 38.460 0.249 0.000 0.978 276 Y HN -0.009 nan 8.280 nan 0.000 0.513 277 K N -0.315 119.992 120.400 -0.155 0.000 2.057 277 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 277 K C 2.233 178.679 176.600 -0.257 0.000 1.050 277 K CA 1.440 57.596 56.287 -0.218 0.000 0.935 277 K CB -0.266 32.175 32.500 -0.099 0.000 0.715 277 K HN 0.159 nan 8.250 nan 0.000 0.439 278 R N 1.538 121.846 120.500 -0.321 0.000 2.083 278 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 278 R C 2.055 178.106 176.300 -0.416 0.000 1.137 278 R CA 1.376 57.249 56.100 -0.377 0.000 0.951 278 R CB -0.700 29.299 30.300 -0.501 0.000 0.851 278 R HN -0.040 nan 8.270 nan 0.000 0.434 279 V N 0.147 119.753 119.914 -0.514 0.000 2.358 279 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 279 V C 2.153 177.959 176.094 -0.480 0.000 1.047 279 V CA 2.232 64.232 62.300 -0.500 0.000 1.035 279 V CB -0.742 30.790 31.823 -0.485 0.000 0.658 279 V HN 0.506 nan 8.190 nan 0.000 0.452 280 H N 0.250 118.999 119.070 -0.536 0.000 2.352 280 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 280 H C 2.388 177.561 175.328 -0.259 0.000 1.097 280 H CA 2.235 58.046 56.048 -0.395 0.000 1.311 280 H CB -0.014 29.462 29.762 -0.478 0.000 1.377 280 H HN 0.471 nan 8.280 nan 0.000 0.504 281 Q N -0.344 119.321 119.800 -0.225 0.000 2.030 281 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 281 Q C 2.585 178.452 176.000 -0.222 0.000 0.986 281 Q CA 1.348 57.027 55.803 -0.207 0.000 0.843 281 Q CB -0.248 28.394 28.738 -0.160 0.000 0.904 281 Q HN 0.601 nan 8.270 nan 0.000 0.420 282 A N 0.460 123.137 122.820 -0.238 0.000 1.851 282 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 282 A C 2.355 179.854 177.584 -0.143 0.000 1.195 282 A CA 1.811 53.725 52.037 -0.205 0.000 0.622 282 A CB -1.060 17.790 19.000 -0.250 0.000 0.831 282 A HN 0.214 nan 8.150 nan 0.000 0.444 283 V N 0.641 120.453 119.914 -0.170 0.000 2.214 283 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 283 V C 3.037 179.064 176.094 -0.111 0.000 1.051 283 V CA 2.923 65.201 62.300 -0.035 0.000 1.003 283 V CB -1.870 29.861 31.823 -0.153 0.000 0.635 283 V HN 0.845 nan 8.190 nan 0.000 0.447 284 T N -1.682 112.728 114.554 -0.240 0.000 2.721 284 T HA -0.301 4.048 4.350 -0.001 0.000 0.268 284 T C 2.017 176.623 174.700 -0.157 0.000 1.038 284 T CA 2.216 64.175 62.100 -0.235 0.000 1.145 284 T CB -0.718 67.933 68.868 -0.361 0.000 0.858 284 T HN 0.485 nan 8.240 nan 0.000 0.459 285 S N 1.025 116.640 115.700 -0.142 0.000 2.345 285 S HA 0.044 4.514 4.470 -0.001 0.000 0.220 285 S C 2.098 176.660 174.600 -0.063 0.000 1.031 285 S CA 1.000 59.141 58.200 -0.099 0.000 0.996 285 S CB -0.642 62.497 63.200 -0.102 0.000 0.882 285 S HN 0.568 nan 8.310 nan 0.000 0.445 286 L N 0.665 121.871 121.223 -0.027 0.000 2.093 286 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 286 L C 3.025 179.910 176.870 0.024 0.000 1.085 286 L CA 1.128 55.992 54.840 0.040 0.000 0.755 286 L CB -0.311 41.841 42.059 0.154 0.000 0.904 286 L HN 0.293 nan 8.230 nan 0.000 0.435 287 R N -0.166 120.299 120.500 -0.058 0.000 2.161 287 R HA -0.020 4.319 4.340 -0.001 0.000 0.213 287 R C 0.934 177.163 176.300 -0.118 0.000 1.055 287 R CA 0.085 56.087 56.100 -0.163 0.000 0.996 287 R CB 0.021 30.133 30.300 -0.315 0.000 0.901 287 R HN 0.162 nan 8.270 nan 0.000 0.456 288 K N 1.927 122.269 120.400 -0.096 0.000 2.451 288 K HA -0.065 4.254 4.320 -0.001 0.000 0.280 288 K C -0.113 176.451 176.600 -0.060 0.000 1.020 288 K CA 0.190 56.430 56.287 -0.079 0.000 1.008 288 K CB 0.320 32.775 32.500 -0.075 0.000 0.917 288 K HN 0.061 nan 8.250 nan 0.000 0.478 289 N N 1.491 120.158 118.700 -0.054 0.000 2.708 289 N HA -0.272 4.467 4.740 -0.001 0.000 0.251 289 N C -1.405 174.082 175.510 -0.039 0.000 1.123 289 N CA 1.106 54.130 53.050 -0.042 0.000 0.739 289 N CB -1.261 37.204 38.487 -0.036 0.000 1.113 289 N HN 0.641 nan 8.380 nan 0.000 0.561 290 N N 0.214 118.887 118.700 -0.046 0.000 2.354 290 N HA 0.447 5.187 4.740 -0.001 0.000 0.287 290 N C 0.344 175.830 175.510 -0.040 0.000 1.016 290 N CA -0.531 52.497 53.050 -0.036 0.000 0.871 290 N CB 0.894 39.365 38.487 -0.027 0.000 1.299 290 N HN 0.067 nan 8.380 nan 0.000 0.482 291 L N 1.227 122.433 121.223 -0.028 0.000 2.685 291 L HA 0.278 4.618 4.340 -0.001 0.000 0.233 291 L C 0.370 177.230 176.870 -0.017 0.000 1.173 291 L CA -0.174 54.651 54.840 -0.026 0.000 0.961 291 L CB -0.370 41.677 42.059 -0.020 0.000 1.217 291 L HN 0.461 nan 8.230 nan 0.000 0.478 292 S N -1.204 114.490 115.700 -0.011 0.000 2.585 292 S HA 0.489 4.959 4.470 -0.001 0.000 0.277 292 S C 0.465 175.074 174.600 0.015 0.000 1.241 292 S CA -0.750 57.452 58.200 0.004 0.000 1.041 292 S CB 1.579 64.786 63.200 0.011 0.000 0.987 292 S HN 0.255 nan 8.310 nan 0.000 0.512 293 S N 1.171 116.885 115.700 0.023 0.000 2.592 293 S HA 0.051 4.520 4.470 -0.001 0.000 0.256 293 S C 0.410 175.060 174.600 0.083 0.000 1.369 293 S CA -0.087 58.136 58.200 0.039 0.000 0.984 293 S CB -0.081 63.142 63.200 0.039 0.000 0.919 293 S HN 0.704 nan 8.310 nan 0.000 0.576 294 D N 0.726 121.187 120.400 0.101 0.000 2.097 294 D HA -0.102 4.538 4.640 -0.001 0.000 0.195 294 D C 1.525 177.949 176.300 0.208 0.000 0.989 294 D CA 1.501 55.609 54.000 0.180 0.000 0.827 294 D CB -0.529 40.370 40.800 0.165 0.000 0.966 294 D HN 0.639 nan 8.370 nan 0.000 0.456 295 D N 0.664 121.146 120.400 0.136 0.000 2.144 295 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 295 D C 1.325 177.605 176.300 -0.032 0.000 0.984 295 D CA 0.833 54.882 54.000 0.082 0.000 0.834 295 D CB 0.006 40.839 40.800 0.055 0.000 0.955 295 D HN 0.195 nan 8.370 nan 0.000 0.465 296 D N 0.025 120.416 120.400 -0.015 0.000 2.183 296 D HA -0.104 4.535 4.640 -0.001 0.000 0.203 296 D C 1.805 178.102 176.300 -0.004 0.000 0.969 296 D CA 0.196 54.170 54.000 -0.043 0.000 0.842 296 D CB -0.378 40.408 40.800 -0.023 0.000 0.957 296 D HN 0.206 nan 8.370 nan 0.000 0.484 297 F N 2.262 122.172 119.950 -0.067 0.000 2.134 297 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 297 F C 2.094 177.838 175.800 -0.095 0.000 1.097 297 F CA 1.141 59.096 58.000 -0.075 0.000 1.264 297 F CB -0.438 38.529 39.000 -0.056 0.000 1.001 297 F HN -0.043 nan 8.300 nan 0.000 0.479 298 I N -1.249 119.080 120.570 -0.402 0.000 2.546 298 I HA -0.146 4.024 4.170 -0.001 0.000 0.255 298 I C 2.005 177.866 176.117 -0.426 0.000 1.163 298 I CA 1.240 62.232 61.300 -0.513 0.000 1.457 298 I CB -0.760 37.137 38.000 -0.171 0.000 1.092 298 I HN 0.052 nan 8.210 nan 0.000 0.434 299 K N 1.791 122.018 120.400 -0.289 0.000 2.097 299 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 299 K C 2.129 178.517 176.600 -0.352 0.000 1.049 299 K CA 1.553 57.674 56.287 -0.276 0.000 0.933 299 K CB -0.127 32.264 32.500 -0.183 0.000 0.717 299 K HN 0.401 nan 8.250 nan 0.000 0.442 300 K N 0.563 120.769 120.400 -0.323 0.000 2.062 300 K HA -0.082 4.238 4.320 -0.001 0.000 0.205 300 K C 2.093 178.455 176.600 -0.397 0.000 1.051 300 K CA 0.627 56.738 56.287 -0.294 0.000 0.941 300 K CB -0.142 32.244 32.500 -0.189 0.000 0.719 300 K HN -0.016 nan 8.250 nan 0.000 0.440 301 L N 1.569 122.450 121.223 -0.570 0.000 2.012 301 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 301 L C 2.258 178.805 176.870 -0.539 0.000 1.073 301 L CA 1.826 56.315 54.840 -0.585 0.000 0.748 301 L CB -0.731 40.841 42.059 -0.812 0.000 0.891 301 L HN 0.146 nan 8.230 nan 0.000 0.431 302 A N -0.822 121.582 122.820 -0.694 0.000 1.892 302 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 302 A C 2.167 179.208 177.584 -0.905 0.000 1.188 302 A CA 2.000 53.381 52.037 -1.094 0.000 0.631 302 A CB -0.654 17.283 19.000 -1.771 0.000 0.822 302 A HN 0.564 nan 8.150 nan 0.000 0.447 303 E N -0.732 119.074 120.200 -0.657 0.000 2.106 303 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 303 E C 1.971 178.450 176.600 -0.201 0.000 0.984 303 E CA 1.432 57.634 56.400 -0.331 0.000 0.806 303 E CB -0.273 29.292 29.700 -0.225 0.000 0.750 303 E HN 0.748 nan 8.360 nan 0.000 0.458 304 E N 0.776 120.830 120.200 -0.243 0.000 2.106 304 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 304 E C 1.509 178.000 176.600 -0.182 0.000 0.984 304 E CA 0.740 57.024 56.400 -0.193 0.000 0.806 304 E CB -0.015 29.555 29.700 -0.216 0.000 0.750 304 E HN 0.155 nan 8.360 nan 0.000 0.458 305 L N 0.388 121.482 121.223 -0.216 0.000 2.791 305 L HA 0.151 4.490 4.340 -0.001 0.000 0.239 305 L C 1.779 178.632 176.870 -0.027 0.000 1.203 305 L CA 0.251 54.990 54.840 -0.168 0.000 1.002 305 L CB -0.127 41.804 42.059 -0.214 0.000 1.295 305 L HN 0.155 nan 8.230 nan 0.000 0.504 306 T N -0.037 114.542 114.554 0.042 0.000 2.721 306 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 306 T C 1.364 176.199 174.700 0.225 0.000 1.038 306 T CA 2.029 64.312 62.100 0.305 0.000 1.145 306 T CB -0.036 69.031 68.868 0.330 0.000 0.858 306 T HN 0.340 nan 8.240 nan 0.000 0.459 307 D N -0.036 120.420 120.400 0.094 0.000 2.317 307 D HA 0.040 4.679 4.640 -0.001 0.000 0.211 307 D C 1.716 178.037 176.300 0.036 0.000 0.966 307 D CA 0.953 54.996 54.000 0.072 0.000 0.876 307 D CB -0.098 40.740 40.800 0.064 0.000 0.927 307 D HN 0.703 nan 8.370 nan 0.000 0.519 308 C N -0.551 118.704 119.300 -0.074 0.000 3.240 308 C HA 0.612 5.071 4.460 -0.001 0.000 0.271 308 C C 0.587 175.495 174.990 -0.136 0.000 1.534 308 C CA -0.721 58.066 59.018 -0.384 0.000 1.796 308 C CB -0.991 26.284 27.740 -0.775 0.000 2.892 308 C HN 0.022 nan 8.230 nan 0.000 0.566 309 S N 0.010 115.774 115.700 0.106 0.000 2.638 309 S HA 0.822 5.292 4.470 -0.001 0.000 0.274 309 S C -0.492 174.319 174.600 0.351 0.000 1.157 309 S CA -0.208 58.132 58.200 0.234 0.000 0.826 309 S CB 1.192 64.520 63.200 0.214 0.000 1.139 309 S HN 0.982 nan 8.310 nan 0.000 0.474 310 F N -1.322 118.700 119.950 0.121 0.000 2.925 310 F HA 0.586 5.112 4.527 -0.001 0.000 0.355 310 F C 0.021 175.811 175.800 -0.016 0.000 1.073 310 F CA -0.675 57.200 58.000 -0.208 0.000 1.127 310 F CB 0.577 39.371 39.000 -0.344 0.000 1.123 310 F HN 0.651 nan 8.300 nan 0.000 0.551 311 R N 1.776 122.051 120.500 -0.375 0.000 2.548 311 R HA 0.692 5.031 4.340 -0.001 0.000 0.280 311 R C -2.064 174.287 176.300 0.085 0.000 1.061 311 R CA -0.548 55.506 56.100 -0.077 0.000 0.915 311 R CB 2.270 32.396 30.300 -0.290 0.000 1.210 311 R HN 0.300 nan 8.270 nan 0.000 0.442 312 I N 4.893 125.586 120.570 0.204 0.000 2.619 312 I HA 0.498 4.667 4.170 -0.001 0.000 0.292 312 I C -1.106 175.185 176.117 0.290 0.000 1.100 312 I CA -0.902 60.483 61.300 0.141 0.000 1.043 312 I CB 1.980 39.956 38.000 -0.040 0.000 1.239 312 I HN 0.721 nan 8.210 nan 0.000 0.420 316 D N 0.410 121.079 120.400 0.448 0.000 2.506 316 D HA 0.380 5.020 4.640 -0.001 0.000 0.272 316 D C 0.852 177.418 176.300 0.442 0.000 1.214 316 D CA -0.345 53.889 54.000 0.390 0.000 1.067 316 D CB 0.321 41.271 40.800 0.249 0.000 1.117 316 D HN 0.649 nan 8.370 nan 0.000 0.578 317 E N -0.382 120.041 120.200 0.371 0.000 2.171 317 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 317 E C 1.057 177.795 176.600 0.230 0.000 0.997 317 E CA 1.490 58.068 56.400 0.297 0.000 0.810 317 E CB -0.333 29.502 29.700 0.226 0.000 0.738 317 E HN 0.611 nan 8.360 nan 0.000 0.467 318 E N -0.572 119.768 120.200 0.234 0.000 2.463 318 E HA 0.183 4.533 4.350 -0.001 0.000 0.193 318 E C 0.705 177.441 176.600 0.227 0.000 1.041 318 E CA 0.245 56.764 56.400 0.200 0.000 0.879 318 E CB 0.620 30.401 29.700 0.134 0.000 0.997 318 E HN 0.392 nan 8.360 nan 0.000 0.478 319 G N 1.967 110.984 108.800 0.361 0.000 2.175 319 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.244 319 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.244 319 G C -0.257 174.733 174.900 0.150 0.000 0.982 319 G CA -0.213 45.045 45.100 0.263 0.000 0.641 319 G HN 0.191 nan 8.290 nan 0.000 0.527 320 D N 1.007 121.517 120.400 0.182 0.000 2.371 320 D HA 0.334 4.974 4.640 -0.001 0.000 0.256 320 D C 0.727 177.176 176.300 0.249 0.000 1.193 320 D CA 0.218 54.300 54.000 0.138 0.000 0.881 320 D CB 0.974 41.843 40.800 0.116 0.000 1.143 320 D HN 0.500 nan 8.370 nan 0.000 0.473 321 Q N 2.442 122.388 119.800 0.244 0.000 2.271 321 Q HA 0.080 4.420 4.340 -0.001 0.000 0.273 321 Q C 0.763 176.938 176.000 0.292 0.000 1.051 321 Q CA -0.102 55.924 55.803 0.372 0.000 0.901 321 Q CB 0.559 29.544 28.738 0.411 0.000 1.174 321 Q HN 0.520 nan 8.270 nan 0.000 0.385 322 L N 2.812 124.226 121.223 0.318 0.000 2.509 322 L HA 0.093 4.433 4.340 -0.001 0.000 0.222 322 L C 0.758 177.776 176.870 0.246 0.000 1.123 322 L CA 0.345 55.333 54.840 0.247 0.000 0.856 322 L CB -0.057 42.140 42.059 0.230 0.000 0.985 322 L HN 0.680 nan 8.230 nan 0.000 0.456 323 T N -4.060 110.674 114.554 0.300 0.000 2.883 323 T HA 0.631 4.980 4.350 -0.001 0.000 0.296 323 T C 0.256 175.152 174.700 0.325 0.000 1.117 323 T CA -0.328 61.958 62.100 0.310 0.000 1.006 323 T CB 1.807 70.875 68.868 0.333 0.000 1.191 323 T HN 0.006 nan 8.240 nan 0.000 0.508 324 G N 0.645 109.653 108.800 0.346 0.000 2.570 324 G HA2 0.415 4.374 3.960 -0.001 0.000 0.276 324 G HA3 0.415 4.374 3.960 -0.001 0.000 0.276 324 G C -0.345 174.720 174.900 0.274 0.000 1.346 324 G CA -0.605 44.642 45.100 0.246 0.000 1.034 324 G HN 0.757 nan 8.290 nan 0.000 0.512 325 N N -1.092 117.691 118.700 0.139 0.000 2.466 325 N HA 0.471 5.210 4.740 -0.001 0.000 0.294 325 N C -0.103 175.555 175.510 0.246 0.000 1.129 325 N CA -0.451 52.664 53.050 0.108 0.000 0.931 325 N CB 1.883 40.211 38.487 -0.265 0.000 1.193 325 N HN 0.451 nan 8.380 nan 0.000 0.500 326 V N -0.708 119.392 119.914 0.311 0.000 2.513 326 V HA 0.739 4.858 4.120 -0.001 0.000 0.299 326 V C -0.832 175.607 176.094 0.574 0.000 1.035 326 V CA -0.754 61.794 62.300 0.414 0.000 0.889 326 V CB 1.058 33.028 31.823 0.245 0.000 0.988 326 V HN 0.514 nan 8.190 nan 0.000 0.440 327 F N 3.364 123.586 119.950 0.453 0.000 2.561 327 F HA 0.599 5.126 4.527 -0.001 0.000 0.313 327 F C -0.344 175.482 175.800 0.044 0.000 1.126 327 F CA -0.876 57.275 58.000 0.252 0.000 0.918 327 F CB 2.099 41.164 39.000 0.110 0.000 1.199 327 F HN 0.705 nan 8.300 nan 0.000 0.444 328 K N 5.830 125.609 120.400 -1.034 0.000 2.268 328 K HA 0.252 4.571 4.320 -0.001 0.000 0.276 328 K C -1.029 175.004 176.600 -0.945 0.000 1.080 328 K CA -0.407 55.119 56.287 -1.267 0.000 0.910 328 K CB 0.738 32.148 32.500 -1.816 0.000 1.163 328 K HN 0.811 nan 8.250 nan 0.000 0.465 329 Q N 4.378 123.884 119.800 -0.491 0.000 2.341 329 Q HA 0.130 4.470 4.340 -0.001 0.000 0.268 329 Q C -1.157 174.761 176.000 -0.138 0.000 1.013 329 Q CA -0.280 55.406 55.803 -0.195 0.000 0.798 329 Q CB 1.000 29.852 28.738 0.190 0.000 1.253 329 Q HN 0.709 nan 8.270 nan 0.000 0.457 330 D N 3.553 123.871 120.400 -0.137 0.000 2.708 330 D HA -0.204 4.436 4.640 -0.001 0.000 0.236 330 D C 0.698 176.929 176.300 -0.115 0.000 1.146 330 D CA 1.947 55.890 54.000 -0.095 0.000 0.662 330 D CB -1.149 39.629 40.800 -0.036 0.000 1.059 330 D HN 1.078 nan 8.370 nan 0.000 0.428 331 G N -1.117 107.569 108.800 -0.190 0.000 2.179 331 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 331 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 331 G C -0.068 174.724 174.900 -0.180 0.000 0.977 331 G CA 0.451 45.445 45.100 -0.176 0.000 0.641 331 G HN 0.426 nan 8.290 nan 0.000 0.533 332 E N -0.741 119.342 120.200 -0.196 0.000 2.234 332 E HA 0.431 4.780 4.350 -0.001 0.000 0.266 332 E C -0.644 175.878 176.600 -0.130 0.000 0.877 332 E CA -0.901 55.443 56.400 -0.094 0.000 0.758 332 E CB 1.052 30.754 29.700 0.003 0.000 1.170 332 E HN 0.296 nan 8.360 nan 0.000 0.415 333 W N 2.634 123.953 121.300 0.032 0.000 2.216 333 W HA 0.319 4.979 4.660 -0.001 0.000 0.326 333 W C 0.517 177.101 176.519 0.109 0.000 1.319 333 W CA 0.031 57.408 57.345 0.053 0.000 1.213 333 W CB 0.473 29.953 29.460 0.033 0.000 1.171 333 W HN 0.343 nan 8.180 nan 0.000 0.557 334 I N 2.243 123.072 120.570 0.431 0.000 2.892 334 I HA 0.297 4.466 4.170 -0.001 0.000 0.306 334 I C -1.269 175.109 176.117 0.435 0.000 1.078 334 I CA -1.480 60.041 61.300 0.369 0.000 1.032 334 I CB 2.102 40.294 38.000 0.320 0.000 1.229 334 I HN 0.230 nan 8.210 nan 0.000 0.435 335 Y N 3.372 123.803 120.300 0.219 0.000 2.331 335 Y HA 0.452 5.002 4.550 -0.001 0.000 0.334 335 Y C -1.072 174.937 175.900 0.182 0.000 0.960 335 Y CA -0.717 57.498 58.100 0.191 0.000 1.130 335 Y CB 1.298 39.844 38.460 0.144 0.000 1.164 335 Y HN 0.435 nan 8.280 nan 0.000 0.458 336 Q N 8.938 128.550 119.800 -0.313 0.000 2.560 336 Q HA 0.260 4.599 4.340 -0.001 0.000 0.238 336 Q C -2.049 173.722 176.000 -0.382 0.000 1.079 336 Q CA -2.054 53.616 55.803 -0.221 0.000 0.866 336 Q CB 1.433 30.255 28.738 0.141 0.000 1.153 336 Q HN 0.525 nan 8.270 nan 0.000 0.530 337 P HA -0.259 nan 4.420 nan 0.000 0.218 337 P C 0.987 178.241 177.300 -0.076 0.000 1.149 337 P CA 1.290 64.170 63.100 -0.367 0.000 0.817 337 P CB 0.324 31.918 31.700 -0.176 0.000 0.785 338 E N 0.047 120.195 120.200 -0.086 0.000 2.267 338 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 338 E C 1.407 177.921 176.600 -0.144 0.000 0.998 338 E CA 1.232 57.558 56.400 -0.124 0.000 0.830 338 E CB -1.385 28.194 29.700 -0.202 0.000 0.751 338 E HN 0.334 nan 8.360 nan 0.000 0.491 339 Y N 1.559 121.838 120.300 -0.036 0.000 2.616 339 Y HA 0.163 4.713 4.550 -0.001 0.000 0.296 339 Y C 1.544 177.477 175.900 0.054 0.000 1.154 339 Y CA 0.444 58.557 58.100 0.022 0.000 1.325 339 Y CB -0.112 38.372 38.460 0.041 0.000 1.007 339 Y HN 0.061 nan 8.280 nan 0.000 0.542 340 A N 0.579 123.498 122.820 0.163 0.000 2.440 340 A HA 0.267 4.586 4.320 -0.001 0.000 0.251 340 A C 0.843 178.471 177.584 0.072 0.000 1.089 340 A CA 0.221 52.347 52.037 0.148 0.000 0.779 340 A CB -0.076 19.010 19.000 0.144 0.000 1.022 340 A HN 0.655 nan 8.150 nan 0.000 0.492 341 E N -0.498 119.745 120.200 0.072 0.000 4.223 341 E HA -0.164 4.186 4.350 -0.001 0.000 0.379 341 E C -0.013 176.546 176.600 -0.068 0.000 0.610 341 E CA 1.415 57.823 56.400 0.013 0.000 1.397 341 E CB -1.306 28.395 29.700 0.002 0.000 1.803 341 E HN 0.821 nan 8.360 nan 0.000 0.385 342 K N 1.210 121.542 120.400 -0.115 0.000 2.319 342 K HA 0.194 4.514 4.320 -0.001 0.000 0.265 342 K C 0.079 176.389 176.600 -0.483 0.000 1.000 342 K CA -0.034 56.053 56.287 -0.333 0.000 0.943 342 K CB 0.373 32.623 32.500 -0.416 0.000 0.950 342 K HN 0.019 nan 8.250 nan 0.000 0.485 343 N N 1.666 120.002 118.700 -0.606 0.000 2.342 343 N HA 0.157 4.896 4.740 -0.001 0.000 0.293 343 N C -0.844 174.278 175.510 -0.647 0.000 1.026 343 N CA -0.427 52.332 53.050 -0.485 0.000 0.857 343 N CB 0.815 39.191 38.487 -0.186 0.000 1.256 343 N HN 0.548 nan 8.380 nan 0.000 0.484 344 W N 1.743 122.806 121.300 -0.395 0.000 2.991 344 W HA 0.275 4.934 4.660 -0.001 0.000 0.391 344 W C 1.572 177.280 176.519 -1.351 0.000 1.054 344 W CA -0.408 56.379 57.345 -0.929 0.000 1.856 344 W CB 0.575 29.411 29.460 -1.039 0.000 1.132 344 W HN 0.468 nan 8.180 nan 0.000 0.601 345 S N 0.858 116.184 115.700 -0.624 0.000 2.474 345 S HA -0.130 4.339 4.470 -0.001 0.000 0.235 345 S C 1.515 176.022 174.600 -0.155 0.000 0.997 345 S CA 1.124 59.112 58.200 -0.354 0.000 0.949 345 S CB -0.377 62.793 63.200 -0.049 0.000 0.766 345 S HN 0.543 nan 8.310 nan 0.000 0.517 346 W N 1.663 122.917 121.300 -0.076 0.000 2.584 346 W HA 0.231 4.891 4.660 -0.001 0.000 0.264 346 W C 0.208 176.732 176.519 0.007 0.000 1.264 346 W CA -0.459 56.871 57.345 -0.024 0.000 1.306 346 W CB -0.677 28.761 29.460 -0.036 0.000 1.110 346 W HN 0.067 nan 8.180 nan 0.000 0.606 347 R N 2.394 122.455 120.500 -0.733 0.000 2.570 347 R HA 0.099 4.438 4.340 -0.001 0.000 0.277 347 R C -2.142 174.052 176.300 -0.176 0.000 1.039 347 R CA -1.376 54.408 56.100 -0.526 0.000 1.065 347 R CB -0.325 29.593 30.300 -0.637 0.000 0.964 347 R HN -0.261 nan 8.270 nan 0.000 0.428 348 P HA -0.080 nan 4.420 nan 0.000 0.265 348 P C -0.848 176.319 177.300 -0.221 0.000 1.193 348 P CA 0.404 63.316 63.100 -0.314 0.000 0.765 348 P CB 0.236 31.613 31.700 -0.539 0.000 0.823 349 Y N -0.564 119.751 120.300 0.026 0.000 4.884 349 Y HA -0.269 4.280 4.550 -0.001 0.000 0.276 349 Y C 1.386 177.313 175.900 0.045 0.000 0.915 349 Y CA 0.422 58.536 58.100 0.024 0.000 1.768 349 Y CB -3.176 35.285 38.460 0.001 0.000 1.172 349 Y HN 0.335 nan 8.280 nan 0.000 0.470 350 F N 0.386 120.367 119.950 0.051 0.000 2.075 350 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 350 F C 2.037 177.852 175.800 0.024 0.000 1.113 350 F CA 2.366 60.371 58.000 0.009 0.000 1.218 350 F CB -0.305 38.642 39.000 -0.088 0.000 0.984 350 F HN 0.056 nan 8.300 nan 0.000 0.472 351 L N -0.226 121.132 121.223 0.225 0.000 2.156 351 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 351 L C 2.411 179.292 176.870 0.018 0.000 1.095 351 L CA 1.205 56.114 54.840 0.114 0.000 0.770 351 L CB -0.708 41.442 42.059 0.152 0.000 0.914 351 L HN 0.239 nan 8.230 nan 0.000 0.439 352 E N 0.469 120.702 120.200 0.055 0.000 2.051 352 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 352 E C 1.854 178.460 176.600 0.009 0.000 0.991 352 E CA 1.119 57.547 56.400 0.047 0.000 0.799 352 E CB 0.166 29.932 29.700 0.111 0.000 0.748 352 E HN 0.452 nan 8.360 nan 0.000 0.449 353 N N 0.709 119.415 118.700 0.009 0.000 2.084 353 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 353 N C 1.181 176.646 175.510 -0.076 0.000 1.030 353 N CA 0.675 53.758 53.050 0.055 0.000 0.849 353 N CB -0.330 38.190 38.487 0.056 0.000 1.012 353 N HN 0.158 nan 8.380 nan 0.000 0.423 359 N N 0.431 119.142 118.700 0.017 0.000 2.463 359 N HA 0.014 4.754 4.740 -0.001 0.000 0.183 359 N C 1.479 176.982 175.510 -0.011 0.000 1.064 359 N CA 0.489 53.540 53.050 0.001 0.000 0.879 359 N CB 0.573 39.057 38.487 -0.005 0.000 1.148 359 N HN 0.083 nan 8.380 nan 0.000 0.451 360 L N 1.347 122.564 121.223 -0.011 0.000 2.307 360 L HA 0.231 4.571 4.340 -0.001 0.000 0.211 360 L C 0.493 177.335 176.870 -0.047 0.000 1.099 360 L CA 1.047 55.871 54.840 -0.027 0.000 0.816 360 L CB 0.070 42.118 42.059 -0.018 0.000 0.952 360 L HN -0.008 nan 8.230 nan 0.000 0.455 361 R N -0.346 120.126 120.500 -0.047 0.000 3.770 361 R HA -0.155 4.185 4.340 -0.001 0.000 0.305 361 R C -0.614 175.598 176.300 -0.146 0.000 1.184 361 R CA 0.742 56.795 56.100 -0.079 0.000 0.823 361 R CB -1.597 28.670 30.300 -0.055 0.000 1.285 361 R HN 0.326 nan 8.270 nan 0.000 0.499 362 K N -0.608 119.680 120.400 -0.187 0.000 2.444 362 K HA 0.553 4.873 4.320 -0.001 0.000 0.252 362 K C 0.526 176.934 176.600 -0.320 0.000 0.993 362 K CA -0.187 55.865 56.287 -0.392 0.000 0.847 362 K CB 1.896 34.149 32.500 -0.412 0.000 1.340 362 K HN 0.091 nan 8.250 nan 0.000 0.446 363 G N 0.214 108.772 108.800 -0.404 0.000 2.537 363 G HA2 0.768 4.727 3.960 -0.001 0.000 0.297 363 G HA3 0.768 4.727 3.960 -0.001 0.000 0.297 363 G C -0.891 173.747 174.900 -0.437 0.000 1.310 363 G CA -0.456 44.354 45.100 -0.483 0.000 1.027 363 G HN 0.479 nan 8.290 nan 0.000 0.505 364 F N -3.622 115.863 119.950 -0.775 0.000 0.000 364 F HA 0.519 5.045 4.527 -0.001 0.000 0.000 364 F C -1.866 173.788 175.800 -0.244 0.000 0.000 364 F CA -2.205 55.565 58.000 -0.382 0.000 0.000 364 F CB 0.455 39.347 39.000 -0.180 0.000 0.000 364 F HN 0.365 nan 8.300 nan 0.000 0.000 365 F N 2.396 122.554 119.950 0.347 0.000 2.443 365 F HA 0.545 5.072 4.527 -0.001 0.000 0.353 365 F C 1.116 177.073 175.800 0.262 0.000 1.101 365 F CA -0.622 57.546 58.000 0.281 0.000 1.226 365 F CB 1.280 40.417 39.000 0.229 0.000 1.140 365 F HN 0.766 nan 8.300 nan 0.000 0.557 366 S N 2.154 118.105 115.700 0.418 0.000 2.634 366 S HA 0.261 4.730 4.470 -0.001 0.000 0.261 366 S C -0.228 174.506 174.600 0.223 0.000 1.271 366 S CA -0.962 57.405 58.200 0.279 0.000 0.985 366 S CB 0.721 64.096 63.200 0.292 0.000 0.968 366 S HN 0.583 nan 8.310 nan 0.000 0.568 367 D N 0.063 120.556 120.400 0.154 0.000 2.411 367 D HA 0.177 4.816 4.640 -0.001 0.000 0.251 367 D C -0.010 176.412 176.300 0.203 0.000 1.201 367 D CA -0.694 53.383 54.000 0.129 0.000 0.996 367 D CB 0.113 40.953 40.800 0.067 0.000 1.101 367 D HN 0.540 nan 8.370 nan 0.000 0.504 368 L N 0.751 122.049 121.223 0.126 0.000 2.477 368 L HA 0.132 4.471 4.340 -0.001 0.000 0.272 368 L C -0.308 176.683 176.870 0.202 0.000 1.157 368 L CA 0.006 54.917 54.840 0.118 0.000 0.889 368 L CB -0.561 41.543 42.059 0.076 0.000 1.158 368 L HN 0.413 nan 8.230 nan 0.000 0.473 369 Y N 1.042 121.371 120.300 0.049 0.000 2.644 369 Y HA 0.574 5.123 4.550 -0.001 0.000 0.338 369 Y C -0.493 175.443 175.900 0.059 0.000 1.119 369 Y CA -1.310 56.812 58.100 0.037 0.000 1.060 369 Y CB 1.553 40.053 38.460 0.066 0.000 1.294 369 Y HN 0.301 nan 8.280 nan 0.000 0.472 370 S N 1.421 117.172 115.700 0.084 0.000 2.452 370 S HA 0.175 4.645 4.470 -0.001 0.000 0.284 370 S C -0.857 173.757 174.600 0.024 0.000 1.171 370 S CA -0.535 57.666 58.200 0.002 0.000 1.064 370 S CB -0.164 63.071 63.200 0.058 0.000 0.967 370 S HN 0.766 nan 8.310 nan 0.000 0.484 371 D N 4.250 124.621 120.400 -0.049 0.000 2.371 371 D HA 0.083 4.723 4.640 -0.001 0.000 0.256 371 D C 1.339 177.715 176.300 0.127 0.000 1.193 371 D CA -0.015 54.028 54.000 0.072 0.000 0.881 371 D CB 0.492 41.378 40.800 0.144 0.000 1.143 371 D HN 0.568 nan 8.370 nan 0.000 0.473 372 L N 2.892 124.218 121.223 0.171 0.000 2.131 372 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 372 L C 1.894 178.843 176.870 0.133 0.000 1.092 372 L CA 1.241 56.174 54.840 0.155 0.000 0.759 372 L CB -0.171 42.000 42.059 0.186 0.000 0.903 372 L HN 0.625 nan 8.230 nan 0.000 0.435 373 E N -0.915 119.375 120.200 0.150 0.000 2.030 373 E HA -0.150 4.200 4.350 -0.001 0.000 0.189 373 E C 2.098 178.774 176.600 0.127 0.000 0.974 373 E CA 1.641 58.122 56.400 0.134 0.000 0.807 373 E CB -0.063 29.717 29.700 0.133 0.000 0.771 373 E HN 0.489 nan 8.360 nan 0.000 0.451 374 T N -2.367 112.279 114.554 0.153 0.000 2.942 374 T HA 0.092 4.441 4.350 -0.001 0.000 0.265 374 T C 1.605 176.314 174.700 0.015 0.000 1.062 374 T CA 0.773 62.922 62.100 0.082 0.000 1.139 374 T CB 0.107 68.972 68.868 -0.005 0.000 0.883 374 T HN 0.335 nan 8.240 nan 0.000 0.468 375 G N 1.911 110.723 108.800 0.019 0.000 2.142 375 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.225 375 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.225 375 G C -0.264 174.604 174.900 -0.053 0.000 1.015 375 G CA 0.241 45.339 45.100 -0.003 0.000 0.716 375 G HN 1.037 nan 8.290 nan 0.000 0.508 379 R N 0.179 120.629 120.500 -0.083 0.000 2.673 379 R HA 0.742 5.081 4.340 -0.001 0.000 0.281 379 R C -1.472 174.878 176.300 0.083 0.000 0.991 379 R CA -0.876 55.210 56.100 -0.023 0.000 0.896 379 R CB 2.617 32.785 30.300 -0.220 0.000 1.201 379 R HN 0.750 nan 8.270 nan 0.000 0.457 380 T N 2.226 116.943 114.554 0.271 0.000 2.824 380 T HA 0.384 4.734 4.350 -0.001 0.000 0.280 380 T C -1.234 173.674 174.700 0.346 0.000 0.995 380 T CA -0.358 61.927 62.100 0.309 0.000 1.009 380 T CB 0.759 69.861 68.868 0.391 0.000 0.955 380 T HN 0.292 nan 8.240 nan 0.000 0.452 381 F N 2.552 122.616 119.950 0.189 0.000 2.411 381 F HA 0.535 5.062 4.527 -0.001 0.000 0.352 381 F C -0.064 175.763 175.800 0.045 0.000 1.123 381 F CA -0.550 57.570 58.000 0.201 0.000 1.044 381 F CB 1.034 40.184 39.000 0.250 0.000 1.135 381 F HN 0.405 nan 8.300 nan 0.000 0.461 382 S N 6.420 121.642 115.700 -0.796 0.000 2.442 382 S HA 0.369 4.838 4.470 -0.001 0.000 0.297 382 S C -1.558 172.511 174.600 -0.885 0.000 1.131 382 S CA -0.383 57.314 58.200 -0.839 0.000 1.092 382 S CB 0.822 63.465 63.200 -0.928 0.000 0.998 382 S HN 0.621 nan 8.310 nan 0.000 0.478 383 Y N 5.115 125.058 120.300 -0.595 0.000 2.361 383 Y HA 0.525 5.074 4.550 -0.001 0.000 0.337 383 Y C -2.724 173.068 175.900 -0.180 0.000 0.965 383 Y CA -2.008 55.942 58.100 -0.250 0.000 1.091 383 Y CB 1.588 40.092 38.460 0.074 0.000 1.182 383 Y HN 0.437 nan 8.280 nan 0.000 0.450 387 D N 0.887 121.224 120.400 -0.105 0.000 2.746 387 D HA -0.142 4.498 4.640 -0.001 0.000 0.236 387 D C -0.100 176.140 176.300 -0.100 0.000 1.129 387 D CA 1.265 55.217 54.000 -0.079 0.000 0.691 387 D CB -0.586 40.177 40.800 -0.061 0.000 1.077 387 D HN 0.509 nan 8.370 nan 0.000 0.432 391 L N 3.633 124.670 121.223 -0.311 0.000 2.329 391 L HA 0.829 5.169 4.340 -0.001 0.000 0.279 391 L C -1.868 174.599 176.870 -0.672 0.000 1.014 391 L CA -0.617 54.082 54.840 -0.235 0.000 0.814 391 L CB 0.702 42.794 42.059 0.055 0.000 1.257 391 L HN 0.444 nan 8.230 nan 0.000 0.424 392 F N 5.670 125.478 119.950 -0.237 0.000 2.518 392 F HA 0.593 5.120 4.527 -0.001 0.000 0.323 392 F C -0.327 175.342 175.800 -0.218 0.000 1.129 392 F CA -0.477 57.320 58.000 -0.340 0.000 0.920 392 F CB 1.599 40.118 39.000 -0.802 0.000 1.160 392 F HN 0.196 nan 8.300 nan 0.000 0.440 393 I N 3.473 124.130 120.570 0.145 0.000 2.439 393 I HA 0.279 4.448 4.170 -0.001 0.000 0.283 393 I C -1.093 175.122 176.117 0.164 0.000 1.023 393 I CA -0.715 60.678 61.300 0.156 0.000 1.100 393 I CB 1.344 39.491 38.000 0.245 0.000 1.238 393 I HN 0.421 nan 8.210 nan 0.000 0.445 394 D N 7.438 127.861 120.400 0.038 0.000 2.264 394 D HA 0.435 5.075 4.640 -0.001 0.000 0.250 394 D C -0.263 176.066 176.300 0.049 0.000 1.113 394 D CA -0.067 53.921 54.000 -0.020 0.000 0.871 394 D CB 1.733 42.340 40.800 -0.322 0.000 1.167 394 D HN 0.277 nan 8.370 nan 0.000 0.447 395 L N 3.693 125.017 121.223 0.167 0.000 2.309 395 L HA 0.425 4.764 4.340 -0.001 0.000 0.282 395 L C -2.160 174.921 176.870 0.351 0.000 1.036 395 L CA -1.933 53.023 54.840 0.193 0.000 0.806 395 L CB 1.496 43.553 42.059 -0.003 0.000 1.220 395 L HN 0.070 nan 8.230 nan 0.000 0.429 396 P HA -0.010 nan 4.420 nan 0.000 0.274 396 P C 0.205 177.552 177.300 0.080 0.000 1.237 396 P CA -0.287 62.856 63.100 0.073 0.000 0.793 396 P CB 0.900 32.585 31.700 -0.026 0.000 0.977 397 Y N 1.924 122.177 120.300 -0.079 0.000 2.256 397 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 397 Y C 2.500 178.412 175.900 0.019 0.000 1.155 397 Y CA 2.571 60.668 58.100 -0.004 0.000 1.203 397 Y CB -0.441 38.024 38.460 0.008 0.000 0.980 397 Y HN 0.401 nan 8.280 nan 0.000 0.530 398 S N -1.318 114.408 115.700 0.044 0.000 2.442 398 S HA -0.262 4.208 4.470 -0.001 0.000 0.236 398 S C 1.781 176.082 174.600 -0.499 0.000 1.007 398 S CA 1.172 59.246 58.200 -0.209 0.000 0.965 398 S CB -0.995 62.190 63.200 -0.026 0.000 0.773 398 S HN 0.712 nan 8.310 nan 0.000 0.504 399 Y N 1.120 121.214 120.300 -0.344 0.000 2.262 399 Y HA 0.222 4.772 4.550 -0.001 0.000 0.295 399 Y C 1.907 177.605 175.900 -0.336 0.000 1.121 399 Y CA 0.396 58.329 58.100 -0.278 0.000 1.144 399 Y CB -0.335 38.071 38.460 -0.091 0.000 1.043 399 Y HN 0.137 nan 8.280 nan 0.000 0.528 400 L N 0.611 121.642 121.223 -0.319 0.000 2.013 400 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 400 L C 2.537 179.126 176.870 -0.468 0.000 1.073 400 L CA 2.258 56.853 54.840 -0.409 0.000 0.753 400 L CB -2.061 39.822 42.059 -0.294 0.000 0.890 400 L HN 0.629 nan 8.230 nan 0.000 0.432 401 Y N 0.903 120.893 120.300 -0.517 0.000 2.421 401 Y HA -0.094 4.455 4.550 -0.001 0.000 0.292 401 Y C 1.895 177.622 175.900 -0.288 0.000 1.136 401 Y CA 0.885 58.716 58.100 -0.448 0.000 1.255 401 Y CB -1.316 36.807 38.460 -0.561 0.000 0.991 401 Y HN 0.545 nan 8.280 nan 0.000 0.552 402 E N -0.029 119.847 120.200 -0.541 0.000 2.465 402 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 402 E C -0.139 176.292 176.600 -0.282 0.000 1.053 402 E CA -0.221 55.987 56.400 -0.319 0.000 0.869 402 E CB 0.027 29.519 29.700 -0.348 0.000 0.977 402 E HN 0.356 nan 8.360 nan 0.000 0.483 403 Q N 1.534 121.125 119.800 -0.348 0.000 2.226 403 Q HA 0.239 4.579 4.340 -0.001 0.000 0.256 403 Q C -0.974 174.943 176.000 -0.139 0.000 0.962 403 Q CA -0.598 55.052 55.803 -0.255 0.000 0.887 403 Q CB 1.305 29.785 28.738 -0.429 0.000 1.282 403 Q HN 0.093 nan 8.270 nan 0.000 0.449 404 D N 0.352 120.726 120.400 -0.044 0.000 2.371 404 D HA 0.358 4.998 4.640 -0.001 0.000 0.256 404 D C 0.839 177.128 176.300 -0.018 0.000 1.193 404 D CA 0.853 54.847 54.000 -0.011 0.000 0.881 404 D CB 0.380 41.198 40.800 0.030 0.000 1.143 404 D HN 0.736 nan 8.370 nan 0.000 0.473 405 G N 2.130 110.914 108.800 -0.027 0.000 2.176 405 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 405 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 405 G C 0.594 175.468 174.900 -0.044 0.000 1.024 405 G CA -0.181 44.910 45.100 -0.016 0.000 0.755 405 G HN 0.536 nan 8.290 nan 0.000 0.507 406 L N -0.787 120.369 121.223 -0.112 0.000 2.667 406 L HA 0.467 4.807 4.340 -0.001 0.000 0.232 406 L C 1.270 178.071 176.870 -0.115 0.000 1.138 406 L CA 0.086 54.834 54.840 -0.155 0.000 0.921 406 L CB -0.012 41.858 42.059 -0.314 0.000 1.180 406 L HN 0.299 nan 8.230 nan 0.000 0.487 407 I N 0.000 120.531 120.570 -0.065 0.000 2.984 407 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 407 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 407 I CB 0.000 38.005 38.000 0.008 0.000 1.214 407 I HN 0.000 nan 8.210 nan 0.000 0.494