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 3kem_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 Q N 4.389 124.198 119.800 0.016 0.000 2.288 2 Q HA 0.595 4.936 4.340 0.000 0.000 0.254 2 Q C -1.529 174.482 176.000 0.017 0.000 0.932 2 Q CA -0.300 55.511 55.803 0.014 0.000 0.902 2 Q CB 1.103 29.849 28.738 0.013 0.000 1.203 2 Q HN 0.773 nan 8.270 nan 0.000 0.415 3 I N 4.916 125.495 120.570 0.015 0.000 2.355 3 I HA 0.211 4.382 4.170 0.000 0.000 0.288 3 I C -1.057 175.070 176.117 0.015 0.000 0.999 3 I CA -0.805 60.506 61.300 0.017 0.000 1.163 3 I CB 1.139 39.148 38.000 0.014 0.000 1.316 3 I HN 0.507 nan 8.210 nan 0.000 0.454 4 L N 7.468 128.703 121.223 0.019 0.000 2.325 4 L HA 0.526 4.867 4.340 0.000 0.000 0.278 4 L C -0.619 176.261 176.870 0.017 0.000 1.023 4 L CA -0.640 54.209 54.840 0.016 0.000 0.811 4 L CB 1.561 43.630 42.059 0.017 0.000 1.249 4 L HN 0.329 nan 8.230 nan 0.000 0.431 5 L N 2.636 123.868 121.223 0.014 0.000 2.349 5 L HA 0.697 5.038 4.340 0.000 0.000 0.278 5 L C 0.200 177.079 176.870 0.015 0.000 0.996 5 L CA -0.549 54.299 54.840 0.014 0.000 0.825 5 L CB 1.337 43.402 42.059 0.009 0.000 1.243 5 L HN 0.705 nan 8.230 nan 0.000 0.412 6 A N 3.393 126.223 122.820 0.017 0.000 2.445 6 A HA 0.393 4.713 4.320 0.000 0.000 0.242 6 A C 0.081 177.676 177.584 0.019 0.000 1.075 6 A CA -0.044 52.004 52.037 0.018 0.000 0.777 6 A CB 0.002 19.013 19.000 0.019 0.000 1.013 6 A HN 0.839 nan 8.150 nan 0.000 0.493 7 N N 2.243 120.955 118.700 0.020 0.000 2.480 7 N HA 0.442 5.183 4.740 0.000 0.000 0.289 7 N C -3.030 172.497 175.510 0.028 0.000 1.073 7 N CA -1.443 51.621 53.050 0.023 0.000 0.885 7 N CB 2.359 40.858 38.487 0.020 0.000 1.421 7 N HN 0.495 nan 8.380 nan 0.000 0.503 8 P HA 0.373 nan 4.420 nan 0.000 0.279 8 P C -1.315 176.008 177.300 0.038 0.000 1.276 8 P CA -0.285 62.840 63.100 0.042 0.000 0.801 8 P CB 1.496 33.232 31.700 0.060 0.000 1.127 9 R N -2.130 118.397 120.500 0.045 0.000 2.733 9 R HA 0.650 4.990 4.340 0.000 0.000 0.272 9 R C -0.047 176.294 176.300 0.068 0.000 1.029 9 R CA -0.378 55.750 56.100 0.047 0.000 0.888 9 R CB 0.254 30.575 30.300 0.034 0.000 1.251 9 R HN 0.731 nan 8.270 nan 0.000 0.464 10 G N 0.365 109.217 108.800 0.087 0.000 2.598 10 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 10 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 10 G C -0.674 174.386 174.900 0.267 0.000 1.302 10 G CA -0.091 45.095 45.100 0.144 0.000 0.903 10 G HN 0.480 nan 8.290 nan 0.000 0.575 11 F N 1.566 121.542 119.950 0.043 0.000 2.537 11 F HA 0.248 4.775 4.527 0.000 0.000 0.402 11 F C 1.953 177.783 175.800 0.050 0.000 1.005 11 F CA -0.098 57.932 58.000 0.049 0.000 1.203 11 F CB -0.929 38.103 39.000 0.053 0.000 0.955 11 F HN 0.876 nan 8.300 nan 0.000 0.547 12 C N 1.897 121.270 119.300 0.122 0.000 2.354 12 C HA 0.845 5.305 4.460 0.000 0.000 0.381 12 C C 1.491 176.534 174.990 0.088 0.000 1.240 12 C CA -0.321 58.752 59.018 0.092 0.000 2.089 12 C CB 0.693 28.429 27.740 -0.006 0.000 2.234 12 C HN 0.958 nan 8.230 nan 0.000 0.544 13 A N 0.801 123.707 122.820 0.143 0.000 1.933 13 A HA 0.174 4.494 4.320 0.000 0.000 0.218 13 A C 2.165 179.884 177.584 0.225 0.000 1.175 13 A CA 2.206 54.267 52.037 0.041 0.000 0.628 13 A CB -1.519 17.238 19.000 -0.407 0.000 0.814 13 A HN 1.439 nan 8.150 nan 0.000 0.444 14 G N -0.527 108.459 108.800 0.311 0.000 2.421 14 G HA2 -0.123 3.838 3.960 0.000 0.000 0.216 14 G HA3 -0.123 3.838 3.960 0.000 0.000 0.216 14 G C 1.533 176.432 174.900 -0.000 0.000 1.171 14 G CA 1.235 46.465 45.100 0.216 0.000 0.775 14 G HN 0.299 nan 8.290 nan 0.000 0.543 15 V N 1.300 121.141 119.914 -0.122 0.000 2.295 15 V HA -0.195 3.925 4.120 0.000 0.000 0.246 15 V C 2.549 178.403 176.094 -0.399 0.000 1.049 15 V CA 2.219 64.327 62.300 -0.319 0.000 1.024 15 V CB -0.364 31.156 31.823 -0.505 0.000 0.648 15 V HN 0.497 nan 8.190 nan 0.000 0.447 16 D N -0.137 120.048 120.400 -0.358 0.000 2.149 16 D HA -0.255 4.385 4.640 0.000 0.000 0.198 16 D C 2.323 178.599 176.300 -0.039 0.000 0.990 16 D CA 1.745 55.638 54.000 -0.178 0.000 0.839 16 D CB 0.104 40.923 40.800 0.032 0.000 0.948 16 D HN 0.420 nan 8.370 nan 0.000 0.460 17 R N 0.324 120.828 120.500 0.006 0.000 2.057 17 R HA -0.053 4.287 4.340 0.000 0.000 0.229 17 R C 2.441 178.744 176.300 0.005 0.000 1.136 17 R CA 1.384 57.511 56.100 0.043 0.000 0.952 17 R CB -0.344 30.024 30.300 0.113 0.000 0.848 17 R HN 0.085 nan 8.270 nan 0.000 0.430 18 A N 1.370 124.175 122.820 -0.025 0.000 1.917 18 A HA -0.176 4.144 4.320 0.000 0.000 0.219 18 A C 2.196 179.778 177.584 -0.003 0.000 1.182 18 A CA 1.706 53.730 52.037 -0.022 0.000 0.633 18 A CB -0.627 18.338 19.000 -0.058 0.000 0.819 18 A HN 0.414 nan 8.150 nan 0.000 0.448 19 I N -0.476 120.080 120.570 -0.023 0.000 2.179 19 I HA -0.212 3.959 4.170 0.000 0.000 0.242 19 I C 2.616 178.752 176.117 0.031 0.000 1.088 19 I CA 1.529 62.842 61.300 0.022 0.000 1.357 19 I CB -0.415 37.603 38.000 0.030 0.000 1.051 19 I HN 0.225 nan 8.210 nan 0.000 0.409 20 S N 0.771 116.485 115.700 0.024 0.000 2.419 20 S HA -0.103 4.367 4.470 0.000 0.000 0.233 20 S C 1.973 176.566 174.600 -0.013 0.000 1.016 20 S CA 1.126 59.337 58.200 0.018 0.000 0.974 20 S CB -0.280 62.935 63.200 0.026 0.000 0.786 20 S HN 0.332 nan 8.310 nan 0.000 0.492 21 I N 0.764 121.324 120.570 -0.017 0.000 2.202 21 I HA -0.135 4.035 4.170 0.000 0.000 0.242 21 I C 2.139 178.218 176.117 -0.063 0.000 1.091 21 I CA 0.970 62.239 61.300 -0.052 0.000 1.368 21 I CB -0.387 37.597 38.000 -0.026 0.000 1.058 21 I HN 0.166 nan 8.210 nan 0.000 0.410 22 V N 0.787 120.691 119.914 -0.016 0.000 2.307 22 V HA -0.253 3.868 4.120 0.000 0.000 0.245 22 V C 2.315 178.396 176.094 -0.022 0.000 1.045 22 V CA 1.821 64.113 62.300 -0.012 0.000 1.024 22 V CB -0.716 31.126 31.823 0.032 0.000 0.651 22 V HN 0.428 nan 8.190 nan 0.000 0.449 23 E N 0.478 120.674 120.200 -0.006 0.000 2.058 23 E HA -0.244 4.106 4.350 0.000 0.000 0.194 23 E C 2.106 178.683 176.600 -0.038 0.000 0.997 23 E CA 1.604 57.998 56.400 -0.010 0.000 0.801 23 E CB -0.290 29.416 29.700 0.009 0.000 0.746 23 E HN 0.567 nan 8.360 nan 0.000 0.450 24 N N 0.719 119.383 118.700 -0.059 0.000 2.120 24 N HA -0.128 4.613 4.740 0.000 0.000 0.188 24 N C 1.619 177.050 175.510 -0.132 0.000 1.024 24 N CA 1.341 54.333 53.050 -0.097 0.000 0.852 24 N CB -0.383 38.037 38.487 -0.111 0.000 1.003 24 N HN 0.169 nan 8.380 nan 0.000 0.424 25 A N 0.755 123.501 122.820 -0.123 0.000 1.902 25 A HA -0.037 4.283 4.320 0.000 0.000 0.217 25 A C 2.292 179.889 177.584 0.023 0.000 1.181 25 A CA 0.878 52.883 52.037 -0.053 0.000 0.623 25 A CB -0.767 18.201 19.000 -0.053 0.000 0.818 25 A HN 0.228 nan 8.150 nan 0.000 0.443 26 L N -0.821 120.396 121.223 -0.010 0.000 2.042 26 L HA -0.224 4.116 4.340 0.000 0.000 0.210 26 L C 3.034 179.888 176.870 -0.027 0.000 1.076 26 L CA 1.173 56.011 54.840 -0.004 0.000 0.749 26 L CB -0.383 41.664 42.059 -0.020 0.000 0.893 26 L HN 0.457 nan 8.230 nan 0.000 0.432 27 A N -0.494 122.289 122.820 -0.061 0.000 2.014 27 A HA -0.100 4.221 4.320 0.000 0.000 0.218 27 A C 2.060 179.562 177.584 -0.137 0.000 1.163 27 A CA 0.998 52.987 52.037 -0.080 0.000 0.652 27 A CB -0.265 18.690 19.000 -0.075 0.000 0.808 27 A HN 0.290 nan 8.150 nan 0.000 0.449 28 I N -2.153 118.276 120.570 -0.235 0.000 2.494 28 I HA -0.053 4.117 4.170 0.000 0.000 0.250 28 I C 1.546 177.353 176.117 -0.517 0.000 1.112 28 I CA 1.293 62.317 61.300 -0.459 0.000 1.438 28 I CB -1.335 36.200 38.000 -0.774 0.000 1.111 28 I HN 0.414 nan 8.210 nan 0.000 0.431 29 Y N 0.972 121.259 120.300 -0.022 0.000 2.467 29 Y HA 0.519 5.070 4.550 0.000 0.000 0.250 29 Y C 1.491 177.390 175.900 -0.002 0.000 1.155 29 Y CA -0.026 58.074 58.100 0.001 0.000 1.249 29 Y CB -0.326 38.149 38.460 0.024 0.000 1.146 29 Y HN 0.230 nan 8.280 nan 0.000 0.524 30 G N 1.022 109.872 108.800 0.084 0.000 2.860 30 G HA2 0.017 3.978 3.960 0.000 0.000 0.553 30 G HA3 0.017 3.978 3.960 0.000 0.000 0.553 30 G C -0.092 174.841 174.900 0.054 0.000 1.439 30 G CA -0.714 44.416 45.100 0.049 0.000 0.879 30 G HN 0.616 nan 8.290 nan 0.000 0.545 31 A N 1.252 124.083 122.820 0.018 0.000 2.304 31 A HA 0.843 5.163 4.320 0.000 0.000 0.271 31 A C -0.540 177.050 177.584 0.009 0.000 1.091 31 A CA -0.037 51.996 52.037 -0.006 0.000 0.812 31 A CB 0.105 19.087 19.000 -0.030 0.000 1.056 31 A HN 1.119 nan 8.150 nan 0.000 0.489 32 P HA 0.597 nan 4.420 nan 0.000 0.280 32 P C -1.240 176.021 177.300 -0.065 0.000 1.272 32 P CA -0.321 62.723 63.100 -0.093 0.000 0.819 32 P CB 1.018 32.616 31.700 -0.169 0.000 1.122 33 I N 1.306 121.772 120.570 -0.173 0.000 2.497 33 I HA 0.212 4.382 4.170 0.000 0.000 0.284 33 I C -0.516 175.464 176.117 -0.230 0.000 1.060 33 I CA -0.876 60.370 61.300 -0.090 0.000 1.071 33 I CB 0.914 38.873 38.000 -0.068 0.000 1.216 33 I HN 0.316 nan 8.210 nan 0.000 0.442 34 Y N 5.073 125.309 120.300 -0.106 0.000 2.309 34 Y HA 0.421 4.971 4.550 0.000 0.000 0.327 34 Y C 0.536 176.353 175.900 -0.138 0.000 1.172 34 Y CA -0.230 57.795 58.100 -0.125 0.000 1.280 34 Y CB 1.181 39.604 38.460 -0.061 0.000 1.234 34 Y HN 0.208 nan 8.280 nan 0.000 0.512 35 V N 4.318 124.177 119.914 -0.092 0.000 2.525 35 V HA 0.375 4.495 4.120 0.000 0.000 0.299 35 V C -0.342 175.851 176.094 0.165 0.000 1.034 35 V CA -1.380 60.899 62.300 -0.036 0.000 0.863 35 V CB 1.689 33.322 31.823 -0.317 0.000 0.999 35 V HN 0.657 nan 8.190 nan 0.000 0.423 36 R N 4.957 125.622 120.500 0.275 0.000 2.248 36 R HA 0.316 4.656 4.340 0.000 0.000 0.337 36 R C 0.056 176.607 176.300 0.418 0.000 1.085 36 R CA 0.239 56.535 56.100 0.325 0.000 0.934 36 R CB -0.217 30.290 30.300 0.346 0.000 1.034 36 R HN 1.006 nan 8.270 nan 0.000 0.465 37 H N 1.637 120.873 119.070 0.276 0.000 4.850 37 H HA -0.170 4.387 4.556 0.000 0.000 0.264 37 H C -1.168 174.383 175.328 0.373 0.000 0.536 37 H CA 0.537 56.740 56.048 0.258 0.000 0.699 37 H CB 0.201 30.079 29.762 0.194 0.000 0.876 37 H HN 0.798 nan 8.280 nan 0.000 0.309 38 E N 2.709 122.851 120.200 -0.096 0.000 2.558 38 E HA 0.013 4.363 4.350 0.000 0.000 0.255 38 E C 1.331 178.137 176.600 0.343 0.000 0.968 38 E CA 0.571 56.948 56.400 -0.038 0.000 0.939 38 E CB 1.111 30.715 29.700 -0.160 0.000 0.921 38 E HN 0.382 nan 8.360 nan 0.000 0.477 39 V N 4.500 124.644 119.914 0.383 0.000 2.317 39 V HA -0.190 3.930 4.120 0.000 0.000 0.251 39 V C 0.679 176.872 176.094 0.165 0.000 1.065 39 V CA 2.135 64.633 62.300 0.330 0.000 1.049 39 V CB 0.099 32.118 31.823 0.327 0.000 0.651 39 V HN 0.489 nan 8.190 nan 0.000 0.450 40 V N -3.521 116.488 119.914 0.158 0.000 3.049 40 V HA 0.507 4.627 4.120 0.000 0.000 0.309 40 V C -0.234 175.991 176.094 0.219 0.000 1.148 40 V CA -0.972 61.390 62.300 0.103 0.000 0.990 40 V CB 1.325 33.144 31.823 -0.008 0.000 1.039 40 V HN 0.370 nan 8.190 nan 0.000 0.430 41 H N 2.527 121.770 119.070 0.288 0.000 3.220 41 H HA 0.396 4.952 4.556 0.001 0.000 0.225 41 H C -0.182 175.205 175.328 0.098 0.000 1.869 41 H CA 0.306 56.440 56.048 0.144 0.000 1.428 41 H CB -0.064 29.788 29.762 0.148 0.000 1.792 41 H HN 0.736 nan 8.280 nan 0.000 0.595 42 N N 0.711 119.516 118.700 0.175 0.000 2.519 42 N HA 0.056 4.797 4.740 0.000 0.000 0.291 42 N C 0.931 176.487 175.510 0.077 0.000 1.107 42 N CA -0.800 52.339 53.050 0.148 0.000 0.904 42 N CB 1.037 39.645 38.487 0.203 0.000 1.500 42 N HN 0.381 nan 8.380 nan 0.000 0.510 43 R N 2.512 123.053 120.500 0.068 0.000 2.115 43 R HA -0.158 4.182 4.340 0.000 0.000 0.230 43 R C 1.237 177.570 176.300 0.055 0.000 1.111 43 R CA 1.137 57.251 56.100 0.023 0.000 0.976 43 R CB -0.581 29.737 30.300 0.030 0.000 0.870 43 R HN 0.630 nan 8.270 nan 0.000 0.445 44 Y N 1.883 122.194 120.300 0.019 0.000 2.163 44 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 44 Y C 2.150 178.073 175.900 0.038 0.000 1.136 44 Y CA 1.532 59.649 58.100 0.029 0.000 1.147 44 Y CB -0.287 38.197 38.460 0.041 0.000 0.987 44 Y HN -0.118 nan 8.280 nan 0.000 0.509 45 V N -0.742 119.167 119.914 -0.008 0.000 2.343 45 V HA -0.308 3.812 4.120 0.000 0.000 0.247 45 V C 2.360 178.384 176.094 -0.116 0.000 1.051 45 V CA 1.781 64.042 62.300 -0.064 0.000 1.036 45 V CB -0.893 30.999 31.823 0.116 0.000 0.654 45 V HN 0.359 nan 8.190 nan 0.000 0.451 46 V N 0.057 119.877 119.914 -0.156 0.000 2.270 46 V HA -0.225 3.895 4.120 0.000 0.000 0.245 46 V C 2.289 178.263 176.094 -0.199 0.000 1.043 46 V CA 2.153 64.249 62.300 -0.340 0.000 1.014 46 V CB -0.727 30.788 31.823 -0.514 0.000 0.645 46 V HN 0.512 nan 8.190 nan 0.000 0.447 47 D N -0.184 120.127 120.400 -0.148 0.000 2.149 47 D HA -0.161 4.479 4.640 0.000 0.000 0.198 47 D C 2.400 178.652 176.300 -0.081 0.000 0.990 47 D CA 1.778 55.728 54.000 -0.083 0.000 0.839 47 D CB -0.334 40.434 40.800 -0.054 0.000 0.948 47 D HN 0.396 nan 8.370 nan 0.000 0.460 48 S N -0.288 115.303 115.700 -0.180 0.000 2.343 48 S HA -0.089 4.382 4.470 0.000 0.000 0.219 48 S C 2.085 176.656 174.600 -0.048 0.000 1.033 48 S CA 0.746 58.836 58.200 -0.184 0.000 1.014 48 S CB -0.369 62.602 63.200 -0.381 0.000 0.915 48 S HN 0.192 nan 8.310 nan 0.000 0.435 49 L N 1.084 122.320 121.223 0.023 0.000 2.191 49 L HA -0.051 4.289 4.340 0.000 0.000 0.212 49 L C 2.836 179.803 176.870 0.161 0.000 1.103 49 L CA 1.384 56.299 54.840 0.125 0.000 0.769 49 L CB -0.457 41.767 42.059 0.275 0.000 0.908 49 L HN 0.361 nan 8.230 nan 0.000 0.438 50 R N 0.563 121.195 120.500 0.220 0.000 2.092 50 R HA -0.161 4.179 4.340 0.000 0.000 0.231 50 R C 1.996 178.330 176.300 0.058 0.000 1.119 50 R CA 1.304 57.514 56.100 0.184 0.000 0.970 50 R CB 0.013 30.424 30.300 0.184 0.000 0.864 50 R HN 0.397 nan 8.270 nan 0.000 0.440 51 E N -0.115 120.103 120.200 0.030 0.000 2.204 51 E HA -0.142 4.209 4.350 0.000 0.000 0.194 51 E C 1.521 178.121 176.600 0.000 0.000 0.989 51 E CA 0.902 57.306 56.400 0.007 0.000 0.824 51 E CB 0.141 29.837 29.700 -0.007 0.000 0.756 51 E HN 0.316 nan 8.360 nan 0.000 0.477 52 R N -0.552 119.949 120.500 0.002 0.000 2.320 52 R HA 0.135 4.475 4.340 0.000 0.000 0.211 52 R C 0.870 177.156 176.300 -0.022 0.000 0.931 52 R CA 0.493 56.588 56.100 -0.007 0.000 1.071 52 R CB 0.654 30.951 30.300 -0.004 0.000 1.025 52 R HN 0.209 nan 8.270 nan 0.000 0.495 53 G N 0.121 108.902 108.800 -0.032 0.000 2.159 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 53 G C 0.114 174.930 174.900 -0.140 0.000 0.986 53 G CA -0.164 44.894 45.100 -0.070 0.000 0.651 53 G HN 0.458 nan 8.290 nan 0.000 0.523 54 A N 0.914 123.647 122.820 -0.146 0.000 2.320 54 A HA 0.698 5.018 4.320 0.000 0.000 0.287 54 A C 0.265 177.591 177.584 -0.431 0.000 1.181 54 A CA -0.219 51.619 52.037 -0.332 0.000 0.831 54 A CB 0.336 19.119 19.000 -0.363 0.000 1.102 54 A HN 0.556 nan 8.150 nan 0.000 0.513 55 I N 3.306 123.525 120.570 -0.585 0.000 2.328 55 I HA 0.238 4.408 4.170 0.000 0.000 0.287 55 I C -0.929 174.924 176.117 -0.441 0.000 1.012 55 I CA -0.409 60.609 61.300 -0.471 0.000 1.195 55 I CB 0.257 37.842 38.000 -0.690 0.000 1.350 55 I HN 0.458 nan 8.210 nan 0.000 0.464 56 F N 7.718 127.642 119.950 -0.043 0.000 2.390 56 F HA 0.400 4.927 4.527 0.001 0.000 0.361 56 F C 0.590 176.421 175.800 0.051 0.000 1.124 56 F CA -0.684 57.327 58.000 0.019 0.000 1.149 56 F CB 0.561 39.561 39.000 -0.001 0.000 1.160 56 F HN 0.336 nan 8.300 nan 0.000 0.501 57 I N -0.833 119.871 120.570 0.223 0.000 3.133 57 I HA 0.655 4.825 4.170 0.000 0.000 0.311 57 I C 0.409 176.641 176.117 0.192 0.000 1.072 57 I CA -0.819 60.599 61.300 0.196 0.000 1.015 57 I CB 1.353 39.483 38.000 0.217 0.000 1.233 57 I HN 0.297 nan 8.210 nan 0.000 0.473 58 E N -0.414 119.878 120.200 0.152 0.000 2.372 58 E HA 0.248 4.598 4.350 0.000 0.000 0.201 58 E C -0.175 176.503 176.600 0.128 0.000 0.938 58 E CA 0.723 57.215 56.400 0.153 0.000 0.944 58 E CB 0.471 30.243 29.700 0.120 0.000 0.937 58 E HN 0.695 nan 8.360 nan 0.000 0.495 59 Q N -0.286 119.576 119.800 0.105 0.000 2.377 59 Q HA 0.401 4.742 4.340 0.000 0.000 0.271 59 Q C 0.664 176.708 176.000 0.074 0.000 1.077 59 Q CA -0.460 55.390 55.803 0.078 0.000 0.820 59 Q CB 2.010 30.780 28.738 0.053 0.000 1.347 59 Q HN 0.080 nan 8.270 nan 0.000 0.444 60 I N 0.507 121.114 120.570 0.062 0.000 2.454 60 I HA -0.246 3.924 4.170 0.000 0.000 0.254 60 I C 1.956 178.074 176.117 0.001 0.000 1.156 60 I CA 1.266 62.593 61.300 0.045 0.000 1.433 60 I CB -0.175 37.857 38.000 0.054 0.000 1.082 60 I HN 0.608 nan 8.210 nan 0.000 0.432 61 S N -0.022 115.682 115.700 0.007 0.000 2.595 61 S HA -0.078 4.393 4.470 0.000 0.000 0.235 61 S C 1.330 175.923 174.600 -0.012 0.000 0.974 61 S CA 0.584 58.779 58.200 -0.008 0.000 0.942 61 S CB -0.415 62.786 63.200 0.002 0.000 0.766 61 S HN 0.545 nan 8.310 nan 0.000 0.536 62 E N 0.423 120.623 120.200 -0.000 0.000 2.474 62 E HA 0.189 4.539 4.350 0.000 0.000 0.195 62 E C -0.601 175.964 176.600 -0.059 0.000 1.039 62 E CA -0.097 56.313 56.400 0.016 0.000 0.881 62 E CB 0.728 30.476 29.700 0.079 0.000 0.970 62 E HN 0.355 nan 8.360 nan 0.000 0.486 63 V N 3.067 122.882 119.914 -0.166 0.000 2.427 63 V HA 0.236 4.357 4.120 0.000 0.000 0.286 63 V C -2.202 173.661 176.094 -0.384 0.000 1.034 63 V CA -2.006 60.013 62.300 -0.469 0.000 0.893 63 V CB 1.166 32.765 31.823 -0.374 0.000 0.982 63 V HN -0.033 nan 8.190 nan 0.000 0.452 64 P HA 0.193 nan 4.420 nan 0.000 0.274 64 P C -0.584 176.592 177.300 -0.206 0.000 1.237 64 P CA -0.454 62.491 63.100 -0.258 0.000 0.793 64 P CB 0.449 32.026 31.700 -0.205 0.000 0.977 65 D N 0.800 121.126 120.400 -0.124 0.000 2.399 65 D HA 0.204 4.844 4.640 0.000 0.000 0.241 65 D C 1.494 177.739 176.300 -0.091 0.000 1.133 65 D CA 1.224 55.166 54.000 -0.097 0.000 0.890 65 D CB 0.273 41.033 40.800 -0.066 0.000 1.201 65 D HN 0.687 nan 8.370 nan 0.000 0.432 66 G N 0.586 109.333 108.800 -0.088 0.000 2.168 66 G HA2 -0.194 3.766 3.960 0.000 0.000 0.263 66 G HA3 -0.194 3.766 3.960 0.000 0.000 0.263 66 G C 0.472 175.323 174.900 -0.081 0.000 0.977 66 G CA 0.518 45.571 45.100 -0.078 0.000 0.659 66 G HN 0.813 nan 8.290 nan 0.000 0.533 67 A N -0.192 122.565 122.820 -0.105 0.000 2.257 67 A HA 0.778 5.098 4.320 0.000 0.000 0.289 67 A C 0.475 178.017 177.584 -0.070 0.000 1.095 67 A CA -0.482 51.512 52.037 -0.072 0.000 0.836 67 A CB 0.580 19.479 19.000 -0.168 0.000 1.111 67 A HN 0.525 nan 8.150 nan 0.000 0.497 68 I N 1.066 121.638 120.570 0.004 0.000 2.353 68 I HA 0.322 4.492 4.170 0.000 0.000 0.293 68 I C -0.239 175.906 176.117 0.048 0.000 0.992 68 I CA 0.062 61.352 61.300 -0.016 0.000 1.268 68 I CB 0.829 38.835 38.000 0.010 0.000 1.387 68 I HN 0.475 nan 8.210 nan 0.000 0.478 69 L N 6.909 128.115 121.223 -0.029 0.000 2.365 69 L HA 0.564 4.905 4.340 0.000 0.000 0.273 69 L C -1.076 175.739 176.870 -0.093 0.000 1.000 69 L CA -0.650 54.174 54.840 -0.026 0.000 0.819 69 L CB 2.287 44.297 42.059 -0.081 0.000 1.284 69 L HN 0.321 nan 8.230 nan 0.000 0.418 70 I N 4.056 124.615 120.570 -0.018 0.000 2.465 70 I HA 0.340 4.510 4.170 0.000 0.000 0.291 70 I C -0.221 175.955 176.117 0.098 0.000 1.014 70 I CA -0.374 60.920 61.300 -0.010 0.000 1.093 70 I CB 1.592 39.628 38.000 0.061 0.000 1.267 70 I HN 0.425 nan 8.210 nan 0.000 0.431 71 F N 3.419 123.432 119.950 0.105 0.000 2.399 71 F HA 0.206 4.733 4.527 0.000 0.000 0.342 71 F C 1.447 177.311 175.800 0.108 0.000 1.106 71 F CA -0.619 57.442 58.000 0.102 0.000 1.196 71 F CB 1.452 40.497 39.000 0.075 0.000 1.163 71 F HN 0.558 nan 8.300 nan 0.000 0.547 72 S N 2.188 118.098 115.700 0.350 0.000 2.600 72 S HA 0.287 4.758 4.470 0.000 0.000 0.265 72 S C 1.034 175.677 174.600 0.071 0.000 1.325 72 S CA -0.368 57.982 58.200 0.250 0.000 1.002 72 S CB 1.445 64.906 63.200 0.436 0.000 0.921 72 S HN 0.795 nan 8.310 nan 0.000 0.554 73 A N 0.736 123.464 122.820 -0.152 0.000 2.024 73 A HA -0.102 4.219 4.320 0.000 0.000 0.220 73 A C 1.728 179.113 177.584 -0.330 0.000 1.164 73 A CA 1.922 53.788 52.037 -0.284 0.000 0.643 73 A CB -1.446 17.319 19.000 -0.393 0.000 0.806 73 A HN 1.017 nan 8.150 nan 0.000 0.451 74 H N -0.840 118.218 119.070 -0.019 0.000 2.524 74 H HA 0.377 4.933 4.556 0.000 0.000 0.282 74 H C 1.359 176.688 175.328 0.001 0.000 1.016 74 H CA 0.430 56.465 56.048 -0.020 0.000 1.270 74 H CB -0.265 29.449 29.762 -0.079 0.000 1.394 74 H HN 0.792 nan 8.280 nan 0.000 0.568 75 G N -0.227 108.619 108.800 0.076 0.000 2.707 75 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 75 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 75 G C -0.678 174.250 174.900 0.046 0.000 1.315 75 G CA -0.511 44.636 45.100 0.079 0.000 0.832 75 G HN 0.803 nan 8.290 nan 0.000 0.573 76 V N -2.430 117.470 119.914 -0.023 0.000 3.007 76 V HA 0.969 5.089 4.120 0.000 0.000 0.311 76 V C 0.647 176.643 176.094 -0.163 0.000 1.120 76 V CA 0.237 62.423 62.300 -0.190 0.000 0.980 76 V CB 1.408 32.887 31.823 -0.574 0.000 1.033 76 V HN 2.578 nan 8.190 nan 0.000 0.429 77 S N 1.992 117.593 115.700 -0.166 0.000 2.596 77 S HA 0.203 4.674 4.470 0.000 0.000 0.260 77 S C 0.786 175.293 174.600 -0.155 0.000 1.336 77 S CA -0.135 57.970 58.200 -0.157 0.000 0.993 77 S CB 0.855 63.986 63.200 -0.114 0.000 0.923 77 S HN 0.849 nan 8.310 nan 0.000 0.567 78 Q N 0.599 120.325 119.800 -0.124 0.000 2.167 78 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 78 Q C 2.538 178.494 176.000 -0.073 0.000 0.970 78 Q CA 1.547 57.296 55.803 -0.090 0.000 0.855 78 Q CB -1.102 27.591 28.738 -0.075 0.000 0.911 78 Q HN 0.897 nan 8.270 nan 0.000 0.438 79 A N 0.552 123.329 122.820 -0.071 0.000 1.851 79 A HA -0.168 4.152 4.320 0.000 0.000 0.216 79 A C 2.435 179.988 177.584 -0.053 0.000 1.195 79 A CA 1.865 53.871 52.037 -0.052 0.000 0.622 79 A CB -0.926 18.046 19.000 -0.046 0.000 0.831 79 A HN 0.204 nan 8.150 nan 0.000 0.444 80 V N 0.125 119.989 119.914 -0.082 0.000 2.287 80 V HA -0.299 3.821 4.120 0.000 0.000 0.248 80 V C 2.699 178.745 176.094 -0.079 0.000 1.053 80 V CA 2.480 64.726 62.300 -0.090 0.000 1.027 80 V CB -0.852 30.875 31.823 -0.160 0.000 0.646 80 V HN 0.678 nan 8.190 nan 0.000 0.447 81 R N 0.163 120.580 120.500 -0.138 0.000 2.091 81 R HA -0.185 4.155 4.340 0.000 0.000 0.238 81 R C 2.219 178.556 176.300 0.062 0.000 1.136 81 R CA 1.974 58.063 56.100 -0.018 0.000 0.959 81 R CB -0.267 30.010 30.300 -0.039 0.000 0.856 81 R HN 0.554 nan 8.270 nan 0.000 0.437 82 N N 0.665 119.370 118.700 0.010 0.000 2.142 82 N HA -0.193 4.548 4.740 0.000 0.000 0.186 82 N C 1.555 177.075 175.510 0.017 0.000 1.023 82 N CA 1.246 54.303 53.050 0.011 0.000 0.852 82 N CB -0.253 38.229 38.487 -0.009 0.000 0.998 82 N HN 0.417 nan 8.380 nan 0.000 0.424 83 E N 0.748 120.956 120.200 0.014 0.000 2.085 83 E HA -0.134 4.216 4.350 0.000 0.000 0.194 83 E C 1.759 178.379 176.600 0.033 0.000 0.994 83 E CA 1.096 57.505 56.400 0.015 0.000 0.801 83 E CB 0.019 29.726 29.700 0.011 0.000 0.743 83 E HN 0.329 nan 8.360 nan 0.000 0.453 84 A N 1.108 123.974 122.820 0.077 0.000 1.898 84 A HA -0.186 4.134 4.320 0.000 0.000 0.216 84 A C 1.996 179.605 177.584 0.042 0.000 1.181 84 A CA 1.547 53.644 52.037 0.101 0.000 0.620 84 A CB -0.281 18.885 19.000 0.276 0.000 0.819 84 A HN 0.127 nan 8.150 nan 0.000 0.442 85 K N 0.400 120.827 120.400 0.045 0.000 2.097 85 K HA -0.111 4.210 4.320 0.000 0.000 0.205 85 K C 2.315 178.908 176.600 -0.011 0.000 1.050 85 K CA 1.556 57.848 56.287 0.008 0.000 0.938 85 K CB -0.211 32.297 32.500 0.014 0.000 0.718 85 K HN 0.651 nan 8.250 nan 0.000 0.442 86 S N 0.586 116.283 115.700 -0.005 0.000 2.447 86 S HA -0.025 4.445 4.470 0.000 0.000 0.233 86 S C 0.989 175.576 174.600 -0.021 0.000 1.006 86 S CA 0.291 58.483 58.200 -0.014 0.000 0.957 86 S CB -0.045 63.149 63.200 -0.010 0.000 0.773 86 S HN 0.053 nan 8.310 nan 0.000 0.507 87 R N 1.755 122.242 120.500 -0.023 0.000 2.543 87 R HA 0.307 4.647 4.340 0.000 0.000 0.268 87 R C -0.688 175.583 176.300 -0.050 0.000 1.067 87 R CA -0.534 55.544 56.100 -0.036 0.000 1.142 87 R CB 0.050 30.327 30.300 -0.037 0.000 1.110 87 R HN 0.214 nan 8.270 nan 0.000 0.549 88 D N 2.187 122.553 120.400 -0.058 0.000 2.551 88 D HA 0.201 4.841 4.640 0.000 0.000 0.223 88 D C -0.683 175.564 176.300 -0.087 0.000 1.144 88 D CA 0.079 54.039 54.000 -0.067 0.000 1.025 88 D CB -0.559 40.206 40.800 -0.059 0.000 1.085 88 D HN 0.228 nan 8.370 nan 0.000 0.506 89 L N 0.885 122.048 121.223 -0.101 0.000 2.371 89 L HA 0.439 4.780 4.340 0.000 0.000 0.262 89 L C 0.183 176.947 176.870 -0.177 0.000 1.006 89 L CA -0.945 53.816 54.840 -0.131 0.000 0.818 89 L CB 2.473 44.459 42.059 -0.121 0.000 1.354 89 L HN -0.115 nan 8.230 nan 0.000 0.415 90 T N 2.136 116.557 114.554 -0.220 0.000 2.733 90 T HA 0.448 4.798 4.350 0.000 0.000 0.294 90 T C -0.292 174.153 174.700 -0.426 0.000 0.956 90 T CA -0.430 61.468 62.100 -0.336 0.000 0.987 90 T CB 1.178 69.839 68.868 -0.345 0.000 0.920 90 T HN 0.391 nan 8.240 nan 0.000 0.470 91 V N 1.442 121.026 119.914 -0.549 0.000 2.581 91 V HA 0.863 4.984 4.120 0.000 0.000 0.303 91 V C -1.293 174.330 176.094 -0.785 0.000 1.041 91 V CA -1.020 60.919 62.300 -0.602 0.000 0.907 91 V CB 1.234 32.709 31.823 -0.579 0.000 0.994 91 V HN 0.650 nan 8.190 nan 0.000 0.442 92 F N 2.246 121.999 119.950 -0.327 0.000 2.518 92 F HA 0.540 5.067 4.527 0.000 0.000 0.323 92 F C -0.137 175.517 175.800 -0.243 0.000 1.129 92 F CA -0.624 57.255 58.000 -0.202 0.000 0.920 92 F CB 1.855 40.791 39.000 -0.106 0.000 1.160 92 F HN 0.637 nan 8.300 nan 0.000 0.440 93 D N 2.598 123.020 120.400 0.037 0.000 2.380 93 D HA 0.432 5.073 4.640 0.000 0.000 0.230 93 D C 0.433 176.804 176.300 0.119 0.000 1.154 93 D CA 0.022 54.089 54.000 0.111 0.000 0.859 93 D CB 1.630 42.542 40.800 0.187 0.000 1.045 93 D HN 0.623 nan 8.370 nan 0.000 0.495 94 A N 3.248 126.145 122.820 0.128 0.000 2.275 94 A HA 0.111 4.432 4.320 0.000 0.000 0.212 94 A C 1.043 178.640 177.584 0.021 0.000 1.201 94 A CA -0.144 51.932 52.037 0.066 0.000 0.843 94 A CB -0.278 18.761 19.000 0.065 0.000 0.873 94 A HN 0.494 nan 8.150 nan 0.000 0.492 95 T N 0.737 115.319 114.554 0.047 0.000 2.891 95 T HA 0.029 4.380 4.350 0.000 0.000 0.296 95 T C 0.520 175.151 174.700 -0.114 0.000 1.025 95 T CA 0.344 62.423 62.100 -0.035 0.000 1.149 95 T CB -0.155 68.690 68.868 -0.038 0.000 1.007 95 T HN 0.478 nan 8.240 nan 0.000 0.528 96 C N 6.946 126.156 119.300 -0.150 0.000 2.642 96 C HA 0.161 4.621 4.460 0.000 0.000 0.420 96 C C -0.722 174.105 174.990 -0.272 0.000 1.349 96 C CA -1.692 57.219 59.018 -0.179 0.000 1.821 96 C CB -0.027 27.648 27.740 -0.109 0.000 2.637 96 C HN 0.708 nan 8.230 nan 0.000 0.605 97 P HA -0.113 nan 4.420 nan 0.000 0.217 97 P C 1.341 178.456 177.300 -0.308 0.000 1.148 97 P CA 1.191 63.992 63.100 -0.498 0.000 0.828 97 P CB 0.040 31.147 31.700 -0.987 0.000 0.783 98 L N -1.724 119.370 121.223 -0.214 0.000 2.291 98 L HA -0.072 4.268 4.340 0.000 0.000 0.214 98 L C 2.247 179.069 176.870 -0.079 0.000 1.120 98 L CA 1.399 56.211 54.840 -0.048 0.000 0.799 98 L CB -1.341 40.780 42.059 0.102 0.000 0.925 98 L HN -0.110 nan 8.230 nan 0.000 0.446 99 V N -1.329 118.496 119.914 -0.149 0.000 2.346 99 V HA -0.200 3.921 4.120 0.000 0.000 0.244 99 V C 2.374 178.244 176.094 -0.373 0.000 1.037 99 V CA 1.810 63.984 62.300 -0.211 0.000 1.029 99 V CB -0.578 31.102 31.823 -0.238 0.000 0.663 99 V HN 0.395 nan 8.190 nan 0.000 0.454 100 T N -0.162 114.159 114.554 -0.388 0.000 2.737 100 T HA -0.303 4.047 4.350 0.000 0.000 0.269 100 T C 1.927 176.548 174.700 -0.132 0.000 1.040 100 T CA 2.038 63.941 62.100 -0.329 0.000 1.142 100 T CB -0.251 68.497 68.868 -0.200 0.000 0.861 100 T HN 0.438 nan 8.240 nan 0.000 0.456 101 K N 0.677 121.014 120.400 -0.104 0.000 2.032 101 K HA -0.128 4.192 4.320 0.000 0.000 0.209 101 K C 2.170 178.771 176.600 0.002 0.000 1.048 101 K CA 1.417 57.681 56.287 -0.039 0.000 0.927 101 K CB -0.302 32.180 32.500 -0.030 0.000 0.712 101 K HN 0.195 nan 8.250 nan 0.000 0.441 102 V N 0.875 120.797 119.914 0.013 0.000 2.343 102 V HA -0.229 3.892 4.120 0.000 0.000 0.247 102 V C 2.142 178.324 176.094 0.148 0.000 1.051 102 V CA 1.963 64.303 62.300 0.068 0.000 1.036 102 V CB -0.838 31.035 31.823 0.084 0.000 0.654 102 V HN 0.386 nan 8.190 nan 0.000 0.451 103 H N -0.219 118.841 119.070 -0.015 0.000 2.319 103 H HA -0.166 4.390 4.556 0.000 0.000 0.297 103 H C 2.324 177.641 175.328 -0.018 0.000 1.097 103 H CA 1.885 57.924 56.048 -0.015 0.000 1.285 103 H CB -0.478 29.271 29.762 -0.022 0.000 1.368 103 H HN 0.223 nan 8.280 nan 0.000 0.495 104 M N 0.244 119.914 119.600 0.116 0.000 2.149 104 M HA -0.141 4.340 4.480 0.000 0.000 0.261 104 M C 1.887 178.198 176.300 0.018 0.000 1.064 104 M CA 1.319 56.645 55.300 0.044 0.000 1.102 104 M CB -0.553 32.060 32.600 0.020 0.000 1.369 104 M HN 0.285 nan 8.290 nan 0.000 0.408 105 E N 0.078 120.291 120.200 0.021 0.000 2.106 105 E HA -0.068 4.283 4.350 0.000 0.000 0.192 105 E C 2.373 178.980 176.600 0.013 0.000 0.984 105 E CA 0.911 57.313 56.400 0.003 0.000 0.806 105 E CB -0.483 29.211 29.700 -0.011 0.000 0.750 105 E HN 0.329 nan 8.360 nan 0.000 0.458 106 V N 1.614 121.548 119.914 0.033 0.000 2.427 106 V HA -0.218 3.902 4.120 0.000 0.000 0.248 106 V C 2.410 178.509 176.094 0.010 0.000 1.051 106 V CA 1.696 64.033 62.300 0.062 0.000 1.048 106 V CB -0.775 31.081 31.823 0.054 0.000 0.666 106 V HN 0.232 nan 8.190 nan 0.000 0.456 107 A N -0.137 122.663 122.820 -0.033 0.000 1.902 107 A HA -0.244 4.076 4.320 0.000 0.000 0.217 107 A C 2.398 179.919 177.584 -0.105 0.000 1.181 107 A CA 1.984 53.967 52.037 -0.089 0.000 0.623 107 A CB -0.544 18.423 19.000 -0.056 0.000 0.818 107 A HN 0.474 nan 8.150 nan 0.000 0.443 108 R N -0.428 120.037 120.500 -0.059 0.000 2.080 108 R HA -0.135 4.205 4.340 0.000 0.000 0.236 108 R C 2.357 178.617 176.300 -0.066 0.000 1.137 108 R CA 1.542 57.609 56.100 -0.055 0.000 0.943 108 R CB -0.436 29.846 30.300 -0.030 0.000 0.846 108 R HN 0.444 nan 8.270 nan 0.000 0.431 109 A N -0.225 122.573 122.820 -0.035 0.000 1.940 109 A HA -0.187 4.133 4.320 0.000 0.000 0.219 109 A C 2.173 179.692 177.584 -0.108 0.000 1.176 109 A CA 1.970 54.011 52.037 0.007 0.000 0.631 109 A CB -0.768 18.308 19.000 0.126 0.000 0.814 109 A HN 0.473 nan 8.150 nan 0.000 0.446 110 S N -0.883 114.588 115.700 -0.381 0.000 2.368 110 S HA -0.184 4.287 4.470 0.000 0.000 0.225 110 S C 2.199 176.544 174.600 -0.425 0.000 1.030 110 S CA 1.473 59.137 58.200 -0.893 0.000 0.999 110 S CB -0.324 62.292 63.200 -0.974 0.000 0.844 110 S HN 0.620 nan 8.310 nan 0.000 0.459 111 R N 0.364 120.715 120.500 -0.249 0.000 2.080 111 R HA 0.043 4.383 4.340 0.000 0.000 0.236 111 R C 2.521 178.757 176.300 -0.107 0.000 1.137 111 R CA 1.561 57.571 56.100 -0.151 0.000 0.943 111 R CB -0.258 29.980 30.300 -0.104 0.000 0.846 111 R HN 0.362 nan 8.270 nan 0.000 0.431 112 R N -0.422 120.029 120.500 -0.082 0.000 2.341 112 R HA -0.035 4.306 4.340 0.000 0.000 0.213 112 R C 1.125 177.411 176.300 -0.023 0.000 1.082 112 R CA 0.696 56.773 56.100 -0.040 0.000 1.017 112 R CB -0.028 30.261 30.300 -0.019 0.000 0.860 112 R HN 0.507 nan 8.270 nan 0.000 0.473 113 G N 1.506 110.279 108.800 -0.045 0.000 2.166 113 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 113 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 113 G C -0.317 174.636 174.900 0.088 0.000 0.986 113 G CA 0.293 45.398 45.100 0.008 0.000 0.683 113 G HN 0.430 nan 8.290 nan 0.000 0.527 114 E N 0.582 120.841 120.200 0.098 0.000 2.266 114 E HA 0.403 4.754 4.350 0.000 0.000 0.277 114 E C 0.165 176.893 176.600 0.214 0.000 1.018 114 E CA -0.569 55.903 56.400 0.120 0.000 0.840 114 E CB 1.023 30.766 29.700 0.073 0.000 1.082 114 E HN 0.556 nan 8.360 nan 0.000 0.395 115 E N 1.189 121.475 120.200 0.143 0.000 2.373 115 E HA 0.170 4.520 4.350 0.000 0.000 0.267 115 E C -0.714 175.924 176.600 0.062 0.000 1.032 115 E CA 0.156 56.614 56.400 0.097 0.000 0.889 115 E CB 0.980 30.765 29.700 0.142 0.000 0.984 115 E HN 0.226 nan 8.360 nan 0.000 0.425 116 S N 2.142 117.823 115.700 -0.032 0.000 2.542 116 S HA 0.511 4.981 4.470 0.000 0.000 0.293 116 S C -0.714 173.896 174.600 0.017 0.000 1.089 116 S CA -0.760 57.444 58.200 0.007 0.000 0.961 116 S CB 1.024 64.249 63.200 0.040 0.000 1.062 116 S HN 0.287 nan 8.310 nan 0.000 0.483 117 I N 2.917 123.532 120.570 0.075 0.000 2.436 117 I HA 0.434 4.604 4.170 0.000 0.000 0.289 117 I C -0.856 175.321 176.117 0.101 0.000 1.010 117 I CA -0.686 60.669 61.300 0.092 0.000 1.098 117 I CB 1.418 39.450 38.000 0.052 0.000 1.266 117 I HN 0.471 nan 8.210 nan 0.000 0.434 118 L N 7.978 129.233 121.223 0.053 0.000 2.307 118 L HA 0.584 4.925 4.340 0.000 0.000 0.284 118 L C -0.763 176.116 176.870 0.015 0.000 1.023 118 L CA -0.163 54.705 54.840 0.047 0.000 0.810 118 L CB 1.190 43.256 42.059 0.012 0.000 1.231 118 L HN 0.310 nan 8.230 nan 0.000 0.423 119 I N 5.514 126.091 120.570 0.011 0.000 2.304 119 I HA 0.784 4.954 4.170 0.000 0.000 0.291 119 I C 0.720 176.772 176.117 -0.108 0.000 1.018 119 I CA 0.193 61.456 61.300 -0.061 0.000 1.260 119 I CB 0.777 38.733 38.000 -0.075 0.000 1.390 119 I HN 0.756 nan 8.210 nan 0.000 0.475 120 G N 4.273 112.978 108.800 -0.157 0.000 2.489 120 G HA2 0.376 4.336 3.960 0.000 0.000 0.305 120 G HA3 0.376 4.336 3.960 0.000 0.000 0.305 120 G C -1.669 173.086 174.900 -0.242 0.000 1.311 120 G CA -0.771 44.175 45.100 -0.257 0.000 0.813 120 G HN 0.502 nan 8.290 nan 0.000 0.480 121 H N 0.195 119.256 119.070 -0.014 0.000 2.504 121 H HA 0.599 5.155 4.556 0.001 0.000 0.322 121 H C 0.758 176.112 175.328 0.043 0.000 1.055 121 H CA -0.067 55.987 56.048 0.011 0.000 1.231 121 H CB 1.699 31.470 29.762 0.015 0.000 1.417 121 H HN 0.758 nan 8.280 nan 0.000 0.472 122 A N 2.707 125.618 122.820 0.151 0.000 2.565 122 A HA 0.339 4.659 4.320 0.000 0.000 0.237 122 A C 1.615 179.260 177.584 0.102 0.000 1.053 122 A CA 0.859 52.953 52.037 0.096 0.000 0.755 122 A CB -0.697 18.341 19.000 0.063 0.000 0.980 122 A HN 1.156 nan 8.150 nan 0.000 0.506 123 G N 0.370 109.218 108.800 0.080 0.000 2.268 123 G HA2 -0.256 3.705 3.960 0.000 0.000 0.240 123 G HA3 -0.256 3.705 3.960 0.000 0.000 0.240 123 G C 0.464 175.407 174.900 0.072 0.000 1.010 123 G CA 0.501 45.638 45.100 0.061 0.000 0.618 123 G HN 1.369 nan 8.290 nan 0.000 0.516 124 H N 3.463 122.557 119.070 0.039 0.000 2.848 124 H HA 0.223 4.779 4.556 0.000 0.000 0.341 124 H C -0.504 174.823 175.328 -0.001 0.000 1.060 124 H CA -0.380 55.692 56.048 0.039 0.000 1.444 124 H CB 1.684 31.503 29.762 0.094 0.000 1.446 124 H HN 0.191 nan 8.280 nan 0.000 0.583 125 P HA -0.183 nan 4.420 nan 0.000 0.218 125 P C 1.223 178.573 177.300 0.084 0.000 1.148 125 P CA 1.290 64.286 63.100 -0.174 0.000 0.822 125 P CB 0.272 31.610 31.700 -0.603 0.000 0.784 126 E N 0.079 120.518 120.200 0.397 0.000 2.077 126 E HA -0.111 4.240 4.350 0.000 0.000 0.193 126 E C 1.987 178.699 176.600 0.187 0.000 0.989 126 E CA 0.977 57.557 56.400 0.301 0.000 0.800 126 E CB -0.265 29.597 29.700 0.271 0.000 0.746 126 E HN -0.036 nan 8.360 nan 0.000 0.452 127 V N 1.522 121.543 119.914 0.179 0.000 2.343 127 V HA -0.247 3.874 4.120 0.000 0.000 0.247 127 V C 2.453 178.574 176.094 0.046 0.000 1.051 127 V CA 2.220 64.571 62.300 0.085 0.000 1.036 127 V CB -0.579 31.295 31.823 0.084 0.000 0.654 127 V HN 0.396 nan 8.190 nan 0.000 0.451 128 E N 0.361 120.588 120.200 0.045 0.000 2.077 128 E HA -0.188 4.163 4.350 0.000 0.000 0.193 128 E C 2.253 178.833 176.600 -0.033 0.000 0.989 128 E CA 1.496 57.894 56.400 -0.003 0.000 0.800 128 E CB -0.398 29.293 29.700 -0.015 0.000 0.746 128 E HN 0.573 nan 8.360 nan 0.000 0.452 129 G N -0.149 108.645 108.800 -0.011 0.000 2.402 129 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 129 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 129 G C 1.616 176.374 174.900 -0.236 0.000 1.162 129 G CA 1.226 46.291 45.100 -0.059 0.000 0.777 129 G HN 0.267 nan 8.290 nan 0.000 0.539 130 T N 1.676 116.159 114.554 -0.118 0.000 2.737 130 T HA -0.071 4.279 4.350 0.000 0.000 0.265 130 T C 2.552 177.163 174.700 -0.148 0.000 1.038 130 T CA 1.175 63.160 62.100 -0.192 0.000 1.144 130 T CB -0.180 68.713 68.868 0.042 0.000 0.866 130 T HN 0.032 nan 8.240 nan 0.000 0.434 131 M N 1.143 120.695 119.600 -0.080 0.000 2.213 131 M HA 0.013 4.493 4.480 0.000 0.000 0.263 131 M C 2.618 178.877 176.300 -0.068 0.000 1.062 131 M CA 1.236 56.495 55.300 -0.068 0.000 1.105 131 M CB -1.547 31.016 32.600 -0.061 0.000 1.385 131 M HN 0.371 nan 8.290 nan 0.000 0.417 132 G N -0.226 108.512 108.800 -0.103 0.000 2.776 132 G HA2 -0.119 3.841 3.960 0.000 0.000 0.209 132 G HA3 -0.119 3.841 3.960 0.000 0.000 0.209 132 G C 1.331 176.156 174.900 -0.126 0.000 1.145 132 G CA 0.205 45.243 45.100 -0.103 0.000 0.791 132 G HN 0.415 nan 8.290 nan 0.000 0.530 133 Q N -0.873 118.835 119.800 -0.153 0.000 2.392 133 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 133 Q C -0.477 175.489 176.000 -0.057 0.000 0.917 133 Q CA -0.226 55.486 55.803 -0.151 0.000 0.939 133 Q CB 0.360 28.958 28.738 -0.233 0.000 1.063 133 Q HN 0.635 nan 8.270 nan 0.000 0.516 134 Y N 1.067 121.291 120.300 -0.127 0.000 2.328 134 Y HA 0.164 4.714 4.550 0.001 0.000 0.337 134 Y C 0.736 176.577 175.900 -0.098 0.000 1.008 134 Y CA -0.169 57.867 58.100 -0.106 0.000 1.129 134 Y CB 1.094 39.484 38.460 -0.116 0.000 1.185 134 Y HN -0.014 nan 8.280 nan 0.000 0.476 135 S N 1.645 117.276 115.700 -0.114 0.000 2.817 135 S HA 0.121 4.591 4.470 0.000 0.000 0.262 135 S C -0.129 174.442 174.600 -0.049 0.000 1.051 135 S CA -0.617 57.563 58.200 -0.033 0.000 1.185 135 S CB -0.443 62.717 63.200 -0.068 0.000 1.152 135 S HN 0.747 nan 8.310 nan 0.000 0.653 136 N N 2.897 121.495 118.700 -0.170 0.000 2.405 136 N HA 0.237 4.978 4.740 0.000 0.000 0.260 136 N C -1.963 173.597 175.510 0.083 0.000 1.152 136 N CA -1.626 51.371 53.050 -0.087 0.000 0.948 136 N CB 1.084 39.451 38.487 -0.199 0.000 1.111 136 N HN 0.000 nan 8.380 nan 0.000 0.485 137 P HA -0.166 nan 4.420 nan 0.000 0.216 137 P C 0.302 177.637 177.300 0.057 0.000 1.150 137 P CA 1.196 64.325 63.100 0.048 0.000 0.837 137 P CB 0.219 31.931 31.700 0.020 0.000 0.786 138 E N -0.719 119.512 120.200 0.052 0.000 2.338 138 E HA -0.015 4.335 4.350 0.000 0.000 0.197 138 E C 1.506 178.157 176.600 0.085 0.000 1.007 138 E CA 0.703 57.135 56.400 0.053 0.000 0.849 138 E CB -0.283 29.437 29.700 0.032 0.000 0.774 138 E HN 0.295 nan 8.360 nan 0.000 0.506 139 G N 0.485 109.372 108.800 0.146 0.000 3.227 139 G HA2 0.553 4.513 3.960 0.000 0.000 0.171 139 G HA3 0.553 4.513 3.960 0.000 0.000 0.171 139 G C -0.122 174.833 174.900 0.091 0.000 1.463 139 G CA 0.129 45.351 45.100 0.203 0.000 1.016 139 G HN 0.258 nan 8.290 nan 0.000 0.594 140 G N -1.632 107.101 108.800 -0.112 0.000 2.633 140 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 140 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 140 G C -1.718 172.463 174.900 -1.199 0.000 1.501 140 G CA -0.540 44.205 45.100 -0.590 0.000 0.887 140 G HN 0.673 nan 8.290 nan 0.000 0.561 141 M N 1.936 120.712 119.600 -1.374 0.000 2.106 141 M HA 0.716 5.196 4.480 0.000 0.000 0.288 141 M C -1.988 173.774 176.300 -0.898 0.000 0.941 141 M CA -0.932 53.734 55.300 -1.057 0.000 0.934 141 M CB 0.822 32.921 32.600 -0.834 0.000 1.551 141 M HN 0.476 nan 8.290 nan 0.000 0.437 142 Y N 3.795 123.969 120.300 -0.210 0.000 2.509 142 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 142 Y C -0.980 174.865 175.900 -0.092 0.000 1.038 142 Y CA -1.219 56.805 58.100 -0.128 0.000 1.089 142 Y CB 1.474 39.867 38.460 -0.111 0.000 1.241 142 Y HN 0.625 nan 8.280 nan 0.000 0.468 143 L N 3.788 125.060 121.223 0.083 0.000 2.329 143 L HA 0.866 5.206 4.340 0.000 0.000 0.279 143 L C -0.970 175.917 176.870 0.029 0.000 1.014 143 L CA -0.818 54.042 54.840 0.033 0.000 0.814 143 L CB 1.538 43.604 42.059 0.012 0.000 1.257 143 L HN 0.526 nan 8.230 nan 0.000 0.424 144 V N 1.356 121.268 119.914 -0.004 0.000 2.789 144 V HA 0.653 4.773 4.120 0.000 0.000 0.311 144 V C -0.030 176.031 176.094 -0.055 0.000 1.073 144 V CA -0.375 61.905 62.300 -0.033 0.000 0.921 144 V CB 1.759 33.545 31.823 -0.062 0.000 1.009 144 V HN 0.894 nan 8.190 nan 0.000 0.426 145 E N 2.208 122.379 120.200 -0.047 0.000 2.434 145 E HA 0.264 4.614 4.350 0.000 0.000 0.207 145 E C 0.546 177.111 176.600 -0.057 0.000 0.929 145 E CA 0.762 57.144 56.400 -0.032 0.000 1.001 145 E CB 1.116 30.850 29.700 0.057 0.000 1.016 145 E HN 0.956 nan 8.360 nan 0.000 0.502 146 S N -0.783 114.857 115.700 -0.101 0.000 2.671 146 S HA 0.314 4.784 4.470 0.000 0.000 0.277 146 S C -2.573 171.859 174.600 -0.281 0.000 1.165 146 S CA -1.259 56.854 58.200 -0.146 0.000 0.822 146 S CB 1.770 64.914 63.200 -0.094 0.000 1.150 146 S HN -0.320 nan 8.310 nan 0.000 0.479 147 P HA -0.024 nan 4.420 nan 0.000 0.218 147 P C 0.795 177.460 177.300 -1.059 0.000 1.149 147 P CA 1.054 63.677 63.100 -0.794 0.000 0.817 147 P CB -0.035 31.295 31.700 -0.617 0.000 0.785 148 D N -0.572 119.540 120.400 -0.480 0.000 2.123 148 D HA -0.165 4.475 4.640 0.000 0.000 0.196 148 D C 1.341 177.563 176.300 -0.130 0.000 0.992 148 D CA 1.179 55.072 54.000 -0.177 0.000 0.833 148 D CB -0.303 40.495 40.800 -0.005 0.000 0.954 148 D HN 0.151 nan 8.370 nan 0.000 0.455 149 D N 0.062 120.366 120.400 -0.161 0.000 2.117 149 D HA -0.098 4.542 4.640 0.000 0.000 0.198 149 D C 2.341 178.585 176.300 -0.093 0.000 0.982 149 D CA 0.346 54.296 54.000 -0.083 0.000 0.828 149 D CB -0.220 40.538 40.800 -0.070 0.000 0.967 149 D HN 0.090 nan 8.370 nan 0.000 0.464 150 V N 0.277 120.045 119.914 -0.243 0.000 2.332 150 V HA -0.226 3.894 4.120 0.000 0.000 0.248 150 V C 2.151 178.246 176.094 0.002 0.000 1.055 150 V CA 1.382 63.568 62.300 -0.190 0.000 1.038 150 V CB -0.800 30.750 31.823 -0.456 0.000 0.651 150 V HN 0.346 nan 8.190 nan 0.000 0.450 151 W N 0.251 121.526 121.300 -0.041 0.000 2.421 151 W HA -0.119 4.541 4.660 0.000 0.000 0.270 151 W C 2.329 178.819 176.519 -0.050 0.000 1.233 151 W CA 0.402 57.708 57.345 -0.065 0.000 1.226 151 W CB -0.138 29.290 29.460 -0.053 0.000 1.121 151 W HN 0.213 nan 8.180 nan 0.000 0.579 152 K N -0.115 120.398 120.400 0.188 0.000 2.352 152 K HA 0.118 4.438 4.320 0.000 0.000 0.194 152 K C 0.811 177.456 176.600 0.076 0.000 1.038 152 K CA -0.107 56.245 56.287 0.108 0.000 1.023 152 K CB 0.164 32.712 32.500 0.080 0.000 0.840 152 K HN 0.044 nan 8.250 nan 0.000 0.519 153 L N 2.868 124.142 121.223 0.085 0.000 2.453 153 L HA 0.031 4.371 4.340 0.000 0.000 0.272 153 L C -0.144 176.790 176.870 0.106 0.000 1.182 153 L CA 0.363 55.240 54.840 0.062 0.000 0.858 153 L CB 0.611 42.718 42.059 0.079 0.000 1.120 153 L HN 0.183 nan 8.230 nan 0.000 0.474 154 T N 2.298 116.846 114.554 -0.010 0.000 2.886 154 T HA 0.573 4.923 4.350 0.000 0.000 0.292 154 T C -0.670 173.932 174.700 -0.163 0.000 1.012 154 T CA -0.708 61.400 62.100 0.012 0.000 0.982 154 T CB 1.883 70.757 68.868 0.009 0.000 1.018 154 T HN 0.381 nan 8.240 nan 0.000 0.451 155 V N 2.502 122.348 119.914 -0.114 0.000 3.113 155 V HA 0.523 4.643 4.120 0.000 0.000 0.316 155 V C 0.815 176.875 176.094 -0.056 0.000 1.125 155 V CA -0.890 61.263 62.300 -0.245 0.000 1.026 155 V CB 2.174 33.775 31.823 -0.371 0.000 1.080 155 V HN 1.017 nan 8.190 nan 0.000 0.444 156 K N 1.724 122.122 120.400 -0.004 0.000 2.031 156 K HA 0.044 4.364 4.320 0.000 0.000 0.205 156 K C 0.341 176.960 176.600 0.031 0.000 1.049 156 K CA 1.313 57.621 56.287 0.036 0.000 0.939 156 K CB 0.022 32.563 32.500 0.068 0.000 0.717 156 K HN 0.551 nan 8.250 nan 0.000 0.438 157 N N 0.778 119.492 118.700 0.023 0.000 2.640 157 N HA -0.007 4.733 4.740 0.000 0.000 0.262 157 N C -0.540 174.978 175.510 0.014 0.000 1.174 157 N CA -0.238 52.829 53.050 0.029 0.000 0.791 157 N CB 0.909 39.416 38.487 0.034 0.000 1.279 157 N HN 0.127 nan 8.380 nan 0.000 0.535 158 E N 1.086 121.307 120.200 0.035 0.000 2.526 158 E HA -0.035 4.315 4.350 0.000 0.000 0.198 158 E C -0.009 176.631 176.600 0.067 0.000 1.091 158 E CA 0.501 56.927 56.400 0.042 0.000 0.880 158 E CB 0.221 30.063 29.700 0.237 0.000 0.873 158 E HN 0.489 nan 8.360 nan 0.000 0.527 159 E N 1.434 121.665 120.200 0.053 0.000 2.250 159 E HA 0.036 4.386 4.350 0.000 0.000 0.192 159 E C 0.230 176.854 176.600 0.040 0.000 0.986 159 E CA 0.588 57.019 56.400 0.052 0.000 0.849 159 E CB 0.240 29.967 29.700 0.044 0.000 0.797 159 E HN 0.238 nan 8.360 nan 0.000 0.482 160 K N 1.128 121.546 120.400 0.030 0.000 2.499 160 K HA 0.403 4.723 4.320 0.000 0.000 0.215 160 K C -0.659 175.951 176.600 0.017 0.000 1.041 160 K CA -0.095 56.208 56.287 0.027 0.000 1.031 160 K CB 1.213 33.732 32.500 0.031 0.000 1.479 160 K HN -0.096 nan 8.250 nan 0.000 0.518 161 L N 1.809 123.038 121.223 0.010 0.000 2.436 161 L HA 0.463 4.803 4.340 0.000 0.000 0.268 161 L C -0.797 176.087 176.870 0.024 0.000 0.974 161 L CA -0.425 54.406 54.840 -0.016 0.000 0.826 161 L CB 2.193 44.185 42.059 -0.112 0.000 1.291 161 L HN 0.561 nan 8.230 nan 0.000 0.406 162 S N 2.469 118.189 115.700 0.034 0.000 2.632 162 S HA 0.801 5.272 4.470 0.000 0.000 0.289 162 S C -0.867 173.796 174.600 0.106 0.000 1.115 162 S CA -0.672 57.550 58.200 0.037 0.000 0.889 162 S CB 2.305 65.499 63.200 -0.010 0.000 1.116 162 S HN 0.472 nan 8.310 nan 0.000 0.486 163 F N -0.543 119.402 119.950 -0.007 0.000 2.613 163 F HA 0.963 5.490 4.527 0.001 0.000 0.314 163 F C -1.345 174.454 175.800 -0.001 0.000 1.075 163 F CA -1.326 56.667 58.000 -0.011 0.000 0.945 163 F CB 1.339 40.330 39.000 -0.015 0.000 1.310 163 F HN 0.587 nan 8.300 nan 0.000 0.467 164 M N 1.389 121.120 119.600 0.219 0.000 2.664 164 M HA 0.689 5.169 4.480 0.000 0.000 0.279 164 M C -0.537 175.883 176.300 0.200 0.000 1.275 164 M CA -0.367 54.993 55.300 0.099 0.000 0.829 164 M CB 2.607 35.229 32.600 0.037 0.000 1.727 164 M HN 0.887 nan 8.290 nan 0.000 0.459 165 T N -2.494 112.134 114.554 0.123 0.000 2.901 165 T HA 0.649 4.999 4.350 0.000 0.000 0.293 165 T C -0.826 173.884 174.700 0.018 0.000 1.084 165 T CA -0.960 61.185 62.100 0.075 0.000 1.008 165 T CB 1.680 70.598 68.868 0.084 0.000 1.170 165 T HN 0.704 nan 8.240 nan 0.000 0.509 166 Q N 0.266 120.043 119.800 -0.038 0.000 2.394 166 Q HA 0.279 4.619 4.340 0.000 0.000 0.248 166 Q C 1.362 177.333 176.000 -0.048 0.000 0.992 166 Q CA 0.305 56.070 55.803 -0.064 0.000 0.888 166 Q CB 0.914 29.558 28.738 -0.157 0.000 1.257 166 Q HN 0.968 nan 8.270 nan 0.000 0.462 167 T N -2.422 112.109 114.554 -0.037 0.000 3.067 167 T HA -0.051 4.299 4.350 0.000 0.000 0.261 167 T C 1.182 175.860 174.700 -0.036 0.000 1.110 167 T CA 0.991 63.076 62.100 -0.024 0.000 1.113 167 T CB -0.121 68.740 68.868 -0.012 0.000 0.917 167 T HN 0.694 nan 8.240 nan 0.000 0.499 168 T N 0.112 114.635 114.554 -0.053 0.000 3.215 168 T HA 0.513 4.863 4.350 0.000 0.000 0.271 168 T C 0.399 175.086 174.700 -0.022 0.000 1.012 168 T CA -0.696 61.383 62.100 -0.034 0.000 0.899 168 T CB -0.502 68.358 68.868 -0.013 0.000 1.089 168 T HN 0.314 nan 8.240 nan 0.000 0.552 169 L N 1.502 122.698 121.223 -0.045 0.000 2.475 169 L HA 0.444 4.784 4.340 0.000 0.000 0.253 169 L C 1.056 177.925 176.870 -0.002 0.000 1.198 169 L CA -0.937 53.882 54.840 -0.035 0.000 0.814 169 L CB 0.470 42.466 42.059 -0.104 0.000 1.134 169 L HN 0.246 nan 8.230 nan 0.000 0.478 170 S N -0.101 115.610 115.700 0.018 0.000 2.488 170 S HA 0.092 4.563 4.470 0.000 0.000 0.278 170 S C 1.049 175.648 174.600 -0.001 0.000 1.259 170 S CA -0.796 57.412 58.200 0.014 0.000 1.061 170 S CB 0.911 64.125 63.200 0.022 0.000 0.910 170 S HN 0.382 nan 8.310 nan 0.000 0.491 171 V N 4.835 124.749 119.914 -0.000 0.000 2.287 171 V HA -0.155 3.966 4.120 0.000 0.000 0.248 171 V C 2.110 178.203 176.094 -0.002 0.000 1.053 171 V CA 2.333 64.633 62.300 0.001 0.000 1.027 171 V CB -0.873 30.954 31.823 0.006 0.000 0.646 171 V HN 0.797 nan 8.190 nan 0.000 0.447 172 D N -0.093 120.306 120.400 -0.002 0.000 2.097 172 D HA -0.142 4.498 4.640 0.000 0.000 0.195 172 D C 1.948 178.240 176.300 -0.014 0.000 0.989 172 D CA 1.381 55.377 54.000 -0.005 0.000 0.827 172 D CB -0.350 40.447 40.800 -0.004 0.000 0.966 172 D HN 0.416 nan 8.370 nan 0.000 0.456 173 D N -0.524 119.867 120.400 -0.014 0.000 2.117 173 D HA -0.080 4.561 4.640 0.000 0.000 0.198 173 D C 1.979 178.252 176.300 -0.046 0.000 0.982 173 D CA 1.081 55.067 54.000 -0.023 0.000 0.828 173 D CB -0.594 40.203 40.800 -0.005 0.000 0.967 173 D HN 0.141 nan 8.370 nan 0.000 0.464 174 T N -0.192 114.336 114.554 -0.044 0.000 2.788 174 T HA -0.159 4.191 4.350 0.000 0.000 0.268 174 T C 2.005 176.664 174.700 -0.069 0.000 1.044 174 T CA 1.454 63.516 62.100 -0.064 0.000 1.139 174 T CB -0.293 68.550 68.868 -0.042 0.000 0.867 174 T HN 0.054 nan 8.240 nan 0.000 0.454 175 S N 0.897 116.572 115.700 -0.041 0.000 2.368 175 S HA -0.174 4.297 4.470 0.000 0.000 0.225 175 S C 1.718 176.283 174.600 -0.058 0.000 1.030 175 S CA 1.435 59.614 58.200 -0.035 0.000 0.999 175 S CB -0.511 62.682 63.200 -0.012 0.000 0.844 175 S HN 0.390 nan 8.310 nan 0.000 0.459 176 D N 0.675 121.039 120.400 -0.059 0.000 2.117 176 D HA -0.046 4.595 4.640 0.000 0.000 0.198 176 D C 2.078 178.301 176.300 -0.129 0.000 0.982 176 D CA 1.003 54.962 54.000 -0.069 0.000 0.828 176 D CB -0.598 40.169 40.800 -0.054 0.000 0.967 176 D HN 0.307 nan 8.370 nan 0.000 0.464 177 V N 1.544 121.361 119.914 -0.161 0.000 2.343 177 V HA -0.206 3.914 4.120 0.000 0.000 0.247 177 V C 2.437 178.369 176.094 -0.271 0.000 1.051 177 V CA 0.930 63.088 62.300 -0.236 0.000 1.036 177 V CB -0.255 31.441 31.823 -0.211 0.000 0.654 177 V HN 0.178 nan 8.190 nan 0.000 0.451 178 I N 0.294 120.710 120.570 -0.256 0.000 2.163 178 I HA -0.226 3.945 4.170 0.000 0.000 0.243 178 I C 2.349 178.347 176.117 -0.198 0.000 1.085 178 I CA 1.752 62.856 61.300 -0.327 0.000 1.347 178 I CB -1.399 36.466 38.000 -0.226 0.000 1.044 178 I HN 0.337 nan 8.210 nan 0.000 0.408 179 D N 1.154 121.485 120.400 -0.114 0.000 2.133 179 D HA -0.167 4.473 4.640 0.000 0.000 0.195 179 D C 2.269 178.550 176.300 -0.031 0.000 0.997 179 D CA 1.775 55.749 54.000 -0.045 0.000 0.840 179 D CB -0.123 40.669 40.800 -0.014 0.000 0.947 179 D HN 0.348 nan 8.370 nan 0.000 0.452 180 A N 0.539 123.290 122.820 -0.114 0.000 1.877 180 A HA -0.133 4.188 4.320 0.000 0.000 0.216 180 A C 2.446 179.973 177.584 -0.095 0.000 1.186 180 A CA 0.976 52.911 52.037 -0.169 0.000 0.620 180 A CB -0.840 17.705 19.000 -0.758 0.000 0.822 180 A HN 0.219 nan 8.150 nan 0.000 0.443 181 L N -1.017 120.123 121.223 -0.138 0.000 2.012 181 L HA -0.228 4.113 4.340 0.000 0.000 0.210 181 L C 2.861 179.788 176.870 0.096 0.000 1.073 181 L CA 1.696 56.538 54.840 0.004 0.000 0.748 181 L CB -0.434 41.535 42.059 -0.149 0.000 0.891 181 L HN 0.359 nan 8.230 nan 0.000 0.431 182 R N -0.253 120.267 120.500 0.033 0.000 2.148 182 R HA -0.110 4.230 4.340 0.000 0.000 0.223 182 R C 2.192 178.533 176.300 0.068 0.000 1.088 182 R CA 0.868 57.015 56.100 0.078 0.000 0.985 182 R CB -0.065 30.272 30.300 0.061 0.000 0.880 182 R HN 0.386 nan 8.270 nan 0.000 0.451 183 K N -0.058 120.377 120.400 0.060 0.000 2.186 183 K HA -0.048 4.272 4.320 0.000 0.000 0.202 183 K C 2.112 178.709 176.600 -0.005 0.000 1.052 183 K CA 0.631 56.949 56.287 0.051 0.000 0.965 183 K CB 0.079 32.640 32.500 0.102 0.000 0.746 183 K HN 0.031 nan 8.250 nan 0.000 0.457 184 R N 0.092 120.560 120.500 -0.054 0.000 2.100 184 R HA 0.038 4.378 4.340 0.000 0.000 0.220 184 R C -0.113 175.859 176.300 -0.546 0.000 1.091 184 R CA 0.817 56.714 56.100 -0.340 0.000 0.986 184 R CB 0.348 30.344 30.300 -0.507 0.000 0.888 184 R HN 0.002 nan 8.270 nan 0.000 0.444 185 F N 1.461 121.440 119.950 0.047 0.000 2.449 185 F HA 0.375 4.902 4.527 0.000 0.000 0.344 185 F C -1.639 174.186 175.800 0.041 0.000 1.180 185 F CA -2.238 55.782 58.000 0.034 0.000 1.209 185 F CB 1.859 40.874 39.000 0.024 0.000 1.440 185 F HN -0.020 nan 8.300 nan 0.000 0.526 186 P HA -0.209 nan 4.420 nan 0.000 0.220 186 P C 0.682 178.054 177.300 0.120 0.000 1.144 186 P CA 1.442 64.609 63.100 0.111 0.000 0.800 186 P CB 0.276 32.017 31.700 0.067 0.000 0.772 187 K N -0.904 119.578 120.400 0.137 0.000 2.397 187 K HA 0.203 4.524 4.320 0.000 0.000 0.202 187 K C 0.984 177.654 176.600 0.116 0.000 1.022 187 K CA -0.545 55.807 56.287 0.109 0.000 1.141 187 K CB 0.008 32.561 32.500 0.089 0.000 0.857 187 K HN 0.190 nan 8.250 nan 0.000 0.514 188 I N 1.490 122.155 120.570 0.159 0.000 2.692 188 I HA -0.029 4.141 4.170 0.000 0.000 0.284 188 I C -0.482 175.735 176.117 0.168 0.000 1.159 188 I CA -0.194 61.205 61.300 0.165 0.000 1.423 188 I CB 0.693 38.829 38.000 0.228 0.000 1.380 188 I HN -0.247 nan 8.210 nan 0.000 0.580 189 V N 6.671 126.655 119.914 0.117 0.000 2.715 189 V HA 0.884 5.005 4.120 0.000 0.000 0.310 189 V C 0.419 176.444 176.094 -0.114 0.000 1.054 189 V CA -0.048 62.275 62.300 0.038 0.000 0.928 189 V CB 1.320 33.141 31.823 -0.002 0.000 1.007 189 V HN 1.000 nan 8.190 nan 0.000 0.437 190 G N 3.346 111.990 108.800 -0.259 0.000 2.634 190 G HA2 0.687 4.648 3.960 0.000 0.000 0.309 190 G HA3 0.687 4.648 3.960 0.000 0.000 0.309 190 G C -3.092 171.564 174.900 -0.406 0.000 1.299 190 G CA -0.674 43.975 45.100 -0.751 0.000 0.798 190 G HN 0.575 nan 8.290 nan 0.000 0.490 191 P HA 0.236 nan 4.420 nan 0.000 0.275 191 P C 0.474 177.736 177.300 -0.062 0.000 1.270 191 P CA -0.432 62.569 63.100 -0.165 0.000 0.791 191 P CB 1.335 32.959 31.700 -0.127 0.000 1.089 192 R N -0.306 120.187 120.500 -0.012 0.000 2.105 192 R HA -0.136 4.204 4.340 0.000 0.000 0.239 192 R C 2.084 178.422 176.300 0.063 0.000 1.135 192 R CA 1.718 57.833 56.100 0.025 0.000 0.967 192 R CB -0.097 30.217 30.300 0.023 0.000 0.861 192 R HN 0.533 nan 8.270 nan 0.000 0.442 193 K N -0.796 119.647 120.400 0.072 0.000 2.641 193 K HA -0.002 4.318 4.320 0.000 0.000 0.222 193 K C -0.751 175.947 176.600 0.164 0.000 1.474 193 K CA 0.709 57.061 56.287 0.108 0.000 0.873 193 K CB 0.817 33.361 32.500 0.073 0.000 1.817 193 K HN 0.093 nan 8.250 nan 0.000 0.419 194 D N -1.663 118.806 120.400 0.115 0.000 2.851 194 D HA 0.158 4.799 4.640 0.000 0.000 0.339 194 D C -0.670 175.672 176.300 0.071 0.000 1.347 194 D CA -0.564 53.521 54.000 0.142 0.000 0.888 194 D CB 0.272 41.149 40.800 0.128 0.000 1.431 194 D HN -0.098 nan 8.370 nan 0.000 0.509 195 D N -0.689 119.751 120.400 0.067 0.000 2.363 195 D HA 0.192 4.832 4.640 0.000 0.000 0.214 195 D C 0.132 176.452 176.300 0.034 0.000 1.093 195 D CA -0.047 53.977 54.000 0.039 0.000 0.837 195 D CB 0.218 41.036 40.800 0.030 0.000 0.948 195 D HN 0.225 nan 8.370 nan 0.000 0.507 196 I N 2.336 122.926 120.570 0.033 0.000 2.668 196 I HA -0.095 4.075 4.170 0.000 0.000 0.285 196 I C 1.420 177.551 176.117 0.023 0.000 1.168 196 I CA -0.453 60.855 61.300 0.014 0.000 1.424 196 I CB -0.118 37.888 38.000 0.009 0.000 1.377 196 I HN 0.126 nan 8.210 nan 0.000 0.560 197 C N 6.285 125.588 119.300 0.005 0.000 2.649 197 C HA 0.196 4.657 4.460 0.000 0.000 0.377 197 C C 1.973 176.941 174.990 -0.036 0.000 1.321 197 C CA -0.467 58.565 59.018 0.022 0.000 2.368 197 C CB -0.121 27.614 27.740 -0.009 0.000 2.597 197 C HN 0.901 nan 8.230 nan 0.000 0.678 198 Y N 1.243 121.565 120.300 0.037 0.000 2.114 198 Y HA -0.054 4.496 4.550 0.001 0.000 0.282 198 Y C 2.177 178.091 175.900 0.024 0.000 1.165 198 Y CA 1.988 60.103 58.100 0.025 0.000 1.148 198 Y CB -1.456 37.014 38.460 0.017 0.000 0.972 198 Y HN 0.744 nan 8.280 nan 0.000 0.504 199 A N 0.560 122.512 122.820 -1.447 0.000 1.902 199 A HA -0.167 4.153 4.320 0.000 0.000 0.217 199 A C 2.226 179.612 177.584 -0.330 0.000 1.181 199 A CA 2.341 53.840 52.037 -0.898 0.000 0.623 199 A CB -1.451 17.000 19.000 -0.915 0.000 0.818 199 A HN 0.594 nan 8.150 nan 0.000 0.443 200 T N -0.384 114.017 114.554 -0.254 0.000 2.821 200 T HA -0.095 4.256 4.350 0.000 0.000 0.267 200 T C 2.013 176.674 174.700 -0.066 0.000 1.046 200 T CA 1.850 63.883 62.100 -0.112 0.000 1.139 200 T CB -0.462 68.360 68.868 -0.076 0.000 0.871 200 T HN 0.556 nan 8.240 nan 0.000 0.454 201 T N 2.648 117.166 114.554 -0.060 0.000 2.708 201 T HA -0.097 4.254 4.350 0.000 0.000 0.266 201 T C 2.040 176.739 174.700 -0.002 0.000 1.037 201 T CA 1.032 63.125 62.100 -0.012 0.000 1.146 201 T CB -0.347 68.531 68.868 0.018 0.000 0.865 201 T HN 0.319 nan 8.240 nan 0.000 0.435 202 N N 1.091 119.789 118.700 -0.004 0.000 2.188 202 N HA -0.013 4.728 4.740 0.000 0.000 0.184 202 N C 2.014 177.530 175.510 0.010 0.000 1.018 202 N CA 0.908 53.971 53.050 0.021 0.000 0.858 202 N CB -0.249 38.272 38.487 0.057 0.000 0.989 202 N HN 0.372 nan 8.380 nan 0.000 0.426 203 R N 0.760 121.253 120.500 -0.010 0.000 2.115 203 R HA 0.015 4.356 4.340 0.000 0.000 0.230 203 R C 2.197 178.499 176.300 0.004 0.000 1.111 203 R CA 0.950 57.050 56.100 0.000 0.000 0.976 203 R CB -0.082 30.215 30.300 -0.005 0.000 0.870 203 R HN 0.367 nan 8.270 nan 0.000 0.445 204 Q N 0.094 119.893 119.800 -0.001 0.000 2.083 204 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 204 Q C 1.973 177.976 176.000 0.005 0.000 0.969 204 Q CA 1.290 57.094 55.803 0.001 0.000 0.838 204 Q CB 0.081 28.819 28.738 -0.000 0.000 0.900 204 Q HN 0.355 nan 8.270 nan 0.000 0.436 205 E N 0.202 120.406 120.200 0.008 0.000 2.077 205 E HA -0.213 4.137 4.350 0.000 0.000 0.193 205 E C 1.803 178.410 176.600 0.012 0.000 0.989 205 E CA 1.002 57.409 56.400 0.012 0.000 0.800 205 E CB -0.029 29.681 29.700 0.018 0.000 0.746 205 E HN 0.347 nan 8.360 nan 0.000 0.452 206 A N 0.650 123.478 122.820 0.014 0.000 1.898 206 A HA -0.104 4.217 4.320 0.000 0.000 0.216 206 A C 2.336 179.927 177.584 0.012 0.000 1.181 206 A CA 1.244 53.290 52.037 0.015 0.000 0.620 206 A CB -0.617 18.395 19.000 0.019 0.000 0.819 206 A HN 0.283 nan 8.150 nan 0.000 0.442 207 V N 0.003 119.923 119.914 0.009 0.000 2.667 207 V HA -0.151 3.969 4.120 0.000 0.000 0.252 207 V C 2.503 178.598 176.094 0.001 0.000 1.065 207 V CA 2.143 64.447 62.300 0.006 0.000 1.083 207 V CB -0.671 31.154 31.823 0.003 0.000 0.692 207 V HN 0.694 nan 8.190 nan 0.000 0.468 208 R N 0.110 120.611 120.500 0.002 0.000 2.066 208 R HA -0.098 4.242 4.340 0.000 0.000 0.232 208 R C 2.251 178.552 176.300 0.002 0.000 1.131 208 R CA 1.770 57.870 56.100 -0.000 0.000 0.955 208 R CB -0.541 29.760 30.300 0.001 0.000 0.851 208 R HN 0.513 nan 8.270 nan 0.000 0.432 209 A N 1.204 124.027 122.820 0.006 0.000 1.902 209 A HA -0.158 4.162 4.320 0.000 0.000 0.217 209 A C 2.071 179.659 177.584 0.007 0.000 1.181 209 A CA 1.283 53.324 52.037 0.007 0.000 0.623 209 A CB -0.635 18.371 19.000 0.009 0.000 0.818 209 A HN 0.405 nan 8.150 nan 0.000 0.443 210 L N -0.185 121.042 121.223 0.008 0.000 2.017 210 L HA -0.099 4.241 4.340 0.000 0.000 0.208 210 L C 2.720 179.593 176.870 0.006 0.000 1.073 210 L CA 2.255 57.100 54.840 0.009 0.000 0.745 210 L CB -0.689 41.377 42.059 0.011 0.000 0.894 210 L HN 0.347 nan 8.230 nan 0.000 0.432 211 A N -0.054 122.766 122.820 0.001 0.000 1.940 211 A HA -0.235 4.085 4.320 0.000 0.000 0.219 211 A C 1.811 179.394 177.584 -0.002 0.000 1.176 211 A CA 1.667 53.702 52.037 -0.004 0.000 0.631 211 A CB -0.883 18.110 19.000 -0.012 0.000 0.814 211 A HN 0.738 nan 8.150 nan 0.000 0.446 212 E N -0.773 119.427 120.200 -0.000 0.000 2.382 212 E HA 0.014 4.364 4.350 0.000 0.000 0.190 212 E C 1.064 177.666 176.600 0.004 0.000 1.125 212 E CA 0.668 57.069 56.400 0.001 0.000 0.929 212 E CB -0.077 29.624 29.700 0.001 0.000 1.053 212 E HN 0.798 nan 8.360 nan 0.000 0.475 213 Q N -0.070 119.733 119.800 0.006 0.000 2.181 213 Q HA 0.230 4.571 4.340 0.000 0.000 0.244 213 Q C -0.283 175.724 176.000 0.011 0.000 0.745 213 Q CA 0.251 56.059 55.803 0.008 0.000 0.934 213 Q CB 1.002 29.746 28.738 0.009 0.000 1.220 213 Q HN 0.269 nan 8.270 nan 0.000 0.478 214 A N 0.484 123.311 122.820 0.012 0.000 2.324 214 A HA 0.399 4.720 4.320 0.000 0.000 0.330 214 A C 0.051 177.646 177.584 0.017 0.000 1.165 214 A CA -0.415 51.633 52.037 0.018 0.000 0.813 214 A CB 0.980 19.993 19.000 0.022 0.000 1.197 214 A HN 0.348 nan 8.150 nan 0.000 0.484 215 E N 0.548 120.763 120.200 0.025 0.000 2.076 215 E HA 0.043 4.393 4.350 0.000 0.000 0.190 215 E C -0.236 176.383 176.600 0.031 0.000 0.979 215 E CA 0.910 57.326 56.400 0.026 0.000 0.807 215 E CB 0.057 29.778 29.700 0.034 0.000 0.761 215 E HN 0.387 nan 8.360 nan 0.000 0.454 216 V N 1.702 121.648 119.914 0.053 0.000 2.604 216 V HA 0.267 4.387 4.120 0.000 0.000 0.305 216 V C -0.490 175.647 176.094 0.071 0.000 1.043 216 V CA -0.809 61.539 62.300 0.079 0.000 0.888 216 V CB 2.204 34.117 31.823 0.149 0.000 0.995 216 V HN -0.112 nan 8.190 nan 0.000 0.429 217 V N 5.946 125.890 119.914 0.050 0.000 2.448 217 V HA 0.488 4.609 4.120 0.000 0.000 0.295 217 V C -0.359 175.782 176.094 0.079 0.000 1.025 217 V CA -0.493 61.832 62.300 0.042 0.000 0.859 217 V CB 1.750 33.570 31.823 -0.005 0.000 0.988 217 V HN 0.620 nan 8.190 nan 0.000 0.431 218 L N 5.581 126.862 121.223 0.097 0.000 2.280 218 L HA 0.567 4.908 4.340 0.000 0.000 0.287 218 L C -0.619 176.299 176.870 0.081 0.000 1.023 218 L CA -0.685 54.230 54.840 0.124 0.000 0.819 218 L CB 1.782 43.926 42.059 0.143 0.000 1.212 218 L HN 0.356 nan 8.230 nan 0.000 0.420 219 V N 4.613 124.571 119.914 0.073 0.000 2.328 219 V HA 0.213 4.333 4.120 0.000 0.000 0.278 219 V C 0.301 176.438 176.094 0.072 0.000 1.021 219 V CA -0.664 61.669 62.300 0.056 0.000 0.838 219 V CB 1.773 33.616 31.823 0.034 0.000 0.999 219 V HN 0.405 nan 8.190 nan 0.000 0.447 220 V N 5.171 125.125 119.914 0.067 0.000 2.415 220 V HA 0.752 4.872 4.120 0.000 0.000 0.267 220 V C 0.846 176.989 176.094 0.081 0.000 1.042 220 V CA 0.633 62.974 62.300 0.069 0.000 1.000 220 V CB 0.402 32.253 31.823 0.047 0.000 1.015 220 V HN 1.086 nan 8.190 nan 0.000 0.478 221 G N 3.154 112.008 108.800 0.089 0.000 2.489 221 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 221 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 221 G C -0.989 173.970 174.900 0.098 0.000 1.487 221 G CA -0.632 44.531 45.100 0.105 0.000 0.795 221 G HN 0.510 nan 8.290 nan 0.000 0.513 222 S N -0.218 115.545 115.700 0.106 0.000 2.617 222 S HA 0.321 4.792 4.470 0.000 0.000 0.269 222 S C 1.259 175.891 174.600 0.054 0.000 1.292 222 S CA -0.528 57.720 58.200 0.079 0.000 1.010 222 S CB 1.634 64.881 63.200 0.079 0.000 0.944 222 S HN 0.571 nan 8.310 nan 0.000 0.536 223 K N 2.338 122.754 120.400 0.027 0.000 2.160 223 K HA -0.105 4.216 4.320 0.000 0.000 0.206 223 K C 1.439 178.024 176.600 -0.025 0.000 1.047 223 K CA 1.369 57.659 56.287 0.006 0.000 0.930 223 K CB -0.339 32.160 32.500 -0.003 0.000 0.720 223 K HN 0.657 nan 8.250 nan 0.000 0.450 224 N N -0.813 117.843 118.700 -0.073 0.000 2.314 224 N HA -0.027 4.714 4.740 0.000 0.000 0.200 224 N C -0.443 174.978 175.510 -0.148 0.000 1.135 224 N CA 0.052 52.986 53.050 -0.192 0.000 0.835 224 N CB 0.222 38.479 38.487 -0.383 0.000 0.989 224 N HN -0.126 nan 8.380 nan 0.000 0.478 225 S N -0.054 115.687 115.700 0.069 0.000 2.411 225 S HA 0.191 4.661 4.470 0.000 0.000 0.294 225 S C 1.133 175.863 174.600 0.216 0.000 1.115 225 S CA -0.523 57.828 58.200 0.251 0.000 1.071 225 S CB 0.608 63.941 63.200 0.222 0.000 0.967 225 S HN 0.324 nan 8.310 nan 0.000 0.488 226 S N 5.067 120.958 115.700 0.318 0.000 2.353 226 S HA -0.224 4.246 4.470 0.000 0.000 0.222 226 S C 1.827 176.506 174.600 0.133 0.000 1.035 226 S CA 2.428 60.756 58.200 0.213 0.000 1.025 226 S CB -0.776 62.530 63.200 0.177 0.000 0.902 226 S HN 0.987 nan 8.310 nan 0.000 0.440 227 N N 0.544 119.322 118.700 0.130 0.000 2.166 227 N HA -0.046 4.694 4.740 0.000 0.000 0.186 227 N C 1.681 177.234 175.510 0.070 0.000 1.019 227 N CA 1.827 54.924 53.050 0.079 0.000 0.856 227 N CB -0.696 37.828 38.487 0.061 0.000 0.993 227 N HN 0.300 nan 8.380 nan 0.000 0.426 228 S N 0.407 116.162 115.700 0.091 0.000 2.368 228 S HA -0.099 4.371 4.470 0.000 0.000 0.225 228 S C 1.576 176.204 174.600 0.046 0.000 1.030 228 S CA 1.327 59.571 58.200 0.073 0.000 0.999 228 S CB -0.611 62.644 63.200 0.091 0.000 0.844 228 S HN 0.453 nan 8.310 nan 0.000 0.459 229 N N 1.135 119.862 118.700 0.045 0.000 2.104 229 N HA -0.039 4.701 4.740 0.000 0.000 0.190 229 N C 1.781 177.292 175.510 0.002 0.000 1.024 229 N CA 0.891 53.949 53.050 0.013 0.000 0.853 229 N CB -0.112 38.377 38.487 0.003 0.000 1.008 229 N HN 0.165 nan 8.380 nan 0.000 0.424 230 R N 0.127 120.639 120.500 0.021 0.000 2.105 230 R HA -0.058 4.283 4.340 0.000 0.000 0.239 230 R C 1.710 178.011 176.300 0.001 0.000 1.135 230 R CA 0.656 56.765 56.100 0.016 0.000 0.967 230 R CB -0.967 29.352 30.300 0.032 0.000 0.861 230 R HN 0.249 nan 8.270 nan 0.000 0.442 231 L N 0.571 121.798 121.223 0.006 0.000 2.017 231 L HA -0.085 4.255 4.340 0.000 0.000 0.208 231 L C 2.494 179.352 176.870 -0.021 0.000 1.073 231 L CA 1.971 56.811 54.840 -0.001 0.000 0.745 231 L CB -1.231 40.836 42.059 0.012 0.000 0.894 231 L HN 0.142 nan 8.230 nan 0.000 0.432 232 A N -1.094 121.708 122.820 -0.030 0.000 1.877 232 A HA -0.214 4.107 4.320 0.000 0.000 0.216 232 A C 2.225 179.758 177.584 -0.085 0.000 1.186 232 A CA 1.583 53.579 52.037 -0.069 0.000 0.620 232 A CB -0.513 18.440 19.000 -0.079 0.000 0.822 232 A HN 0.482 nan 8.150 nan 0.000 0.443 233 E N -0.503 119.659 120.200 -0.064 0.000 2.049 233 E HA -0.229 4.121 4.350 0.000 0.000 0.198 233 E C 2.030 178.597 176.600 -0.055 0.000 1.007 233 E CA 1.333 57.696 56.400 -0.063 0.000 0.809 233 E CB -0.335 29.340 29.700 -0.041 0.000 0.749 233 E HN 0.613 nan 8.360 nan 0.000 0.450 234 L N 0.553 121.753 121.223 -0.038 0.000 2.013 234 L HA -0.278 4.062 4.340 0.000 0.000 0.212 234 L C 2.401 179.247 176.870 -0.040 0.000 1.073 234 L CA 1.712 56.533 54.840 -0.031 0.000 0.753 234 L CB -0.280 41.768 42.059 -0.018 0.000 0.890 234 L HN 0.131 nan 8.230 nan 0.000 0.432 235 A N -1.001 121.789 122.820 -0.050 0.000 1.902 235 A HA -0.266 4.054 4.320 0.000 0.000 0.217 235 A C 2.097 179.633 177.584 -0.079 0.000 1.181 235 A CA 1.761 53.763 52.037 -0.058 0.000 0.623 235 A CB -0.579 18.383 19.000 -0.063 0.000 0.818 235 A HN 0.632 nan 8.150 nan 0.000 0.443 236 Q N -0.767 118.970 119.800 -0.106 0.000 2.096 236 Q HA -0.172 4.169 4.340 0.000 0.000 0.204 236 Q C 2.178 178.127 176.000 -0.086 0.000 0.982 236 Q CA 1.685 57.413 55.803 -0.125 0.000 0.850 236 Q CB -0.176 28.472 28.738 -0.150 0.000 0.901 236 Q HN 0.585 nan 8.270 nan 0.000 0.422 237 R N -0.238 120.222 120.500 -0.066 0.000 2.328 237 R HA 0.010 4.350 4.340 0.000 0.000 0.207 237 R C 1.323 177.600 176.300 -0.038 0.000 1.056 237 R CA 0.730 56.802 56.100 -0.048 0.000 1.016 237 R CB 0.108 30.385 30.300 -0.037 0.000 0.872 237 R HN 0.264 nan 8.270 nan 0.000 0.471 238 M N -0.948 118.627 119.600 -0.041 0.000 2.453 238 M HA 0.200 4.680 4.480 0.000 0.000 0.239 238 M C 0.600 176.881 176.300 -0.032 0.000 1.151 238 M CA 0.246 55.527 55.300 -0.031 0.000 0.989 238 M CB 1.315 33.899 32.600 -0.026 0.000 1.548 238 M HN 0.360 nan 8.290 nan 0.000 0.479 239 G N 0.847 109.621 108.800 -0.042 0.000 2.141 239 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 239 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 239 G C -0.151 174.720 174.900 -0.048 0.000 0.982 239 G CA -0.119 44.956 45.100 -0.041 0.000 0.662 239 G HN 0.313 nan 8.290 nan 0.000 0.527 240 K N 0.349 120.711 120.400 -0.063 0.000 2.156 240 K HA 0.510 4.830 4.320 0.000 0.000 0.254 240 K C 0.614 177.136 176.600 -0.129 0.000 0.950 240 K CA -0.876 55.370 56.287 -0.069 0.000 0.849 240 K CB 1.244 33.712 32.500 -0.052 0.000 1.100 240 K HN 0.310 nan 8.250 nan 0.000 0.434 241 R N 0.789 121.210 120.500 -0.131 0.000 2.347 241 R HA 0.378 4.718 4.340 0.000 0.000 0.304 241 R C -0.260 175.811 176.300 -0.381 0.000 1.072 241 R CA -0.120 55.810 56.100 -0.283 0.000 0.980 241 R CB 0.731 30.956 30.300 -0.125 0.000 0.986 241 R HN 0.645 nan 8.270 nan 0.000 0.448 242 A N 3.737 126.146 122.820 -0.685 0.000 2.414 242 A HA 0.729 5.050 4.320 0.000 0.000 0.306 242 A C -1.321 175.709 177.584 -0.925 0.000 1.054 242 A CA -0.651 51.067 52.037 -0.531 0.000 0.724 242 A CB 0.979 19.809 19.000 -0.283 0.000 1.267 242 A HN 0.561 nan 8.150 nan 0.000 0.418 243 F N 0.886 120.664 119.950 -0.286 0.000 2.565 243 F HA 0.517 5.044 4.527 0.000 0.000 0.313 243 F C -0.134 175.583 175.800 -0.138 0.000 1.091 243 F CA -0.657 57.140 58.000 -0.339 0.000 0.915 243 F CB 2.101 40.653 39.000 -0.747 0.000 1.208 243 F HN 0.454 nan 8.300 nan 0.000 0.453 244 L N 5.827 127.095 121.223 0.076 0.000 2.257 244 L HA 0.552 4.892 4.340 0.000 0.000 0.290 244 L C -0.903 176.054 176.870 0.144 0.000 1.044 244 L CA -0.690 54.200 54.840 0.084 0.000 0.810 244 L CB 0.580 42.667 42.059 0.047 0.000 1.193 244 L HN 0.500 nan 8.230 nan 0.000 0.425 245 I N 1.051 121.710 120.570 0.147 0.000 2.689 245 I HA 0.348 4.519 4.170 0.000 0.000 0.299 245 I C -0.004 176.177 176.117 0.106 0.000 1.059 245 I CA -0.608 60.787 61.300 0.158 0.000 1.055 245 I CB 1.762 39.886 38.000 0.207 0.000 1.243 245 I HN 0.495 nan 8.210 nan 0.000 0.425 246 D N 2.469 122.923 120.400 0.091 0.000 2.249 246 D HA 0.006 4.646 4.640 0.000 0.000 0.205 246 D C -0.265 176.060 176.300 0.041 0.000 0.962 246 D CA 1.366 55.409 54.000 0.072 0.000 0.860 246 D CB 0.728 41.570 40.800 0.071 0.000 0.955 246 D HN 0.858 nan 8.370 nan 0.000 0.505 247 D N -2.759 117.660 120.400 0.032 0.000 2.725 247 D HA 0.269 4.909 4.640 0.000 0.000 0.292 247 D C 0.423 176.723 176.300 -0.001 0.000 1.288 247 D CA -0.415 53.581 54.000 -0.008 0.000 0.784 247 D CB 0.547 41.328 40.800 -0.033 0.000 1.308 247 D HN -0.176 nan 8.370 nan 0.000 0.429 248 A N -0.071 122.734 122.820 -0.024 0.000 1.986 248 A HA -0.243 4.078 4.320 0.000 0.000 0.220 248 A C 1.697 179.255 177.584 -0.043 0.000 1.171 248 A CA 1.804 53.825 52.037 -0.027 0.000 0.640 248 A CB -0.819 18.157 19.000 -0.039 0.000 0.811 248 A HN 0.524 nan 8.150 nan 0.000 0.451 249 K N -0.403 119.973 120.400 -0.041 0.000 2.280 249 K HA -0.137 4.183 4.320 0.000 0.000 0.202 249 K C 0.871 177.424 176.600 -0.077 0.000 1.047 249 K CA 1.269 57.522 56.287 -0.056 0.000 0.942 249 K CB -0.157 32.322 32.500 -0.036 0.000 0.739 249 K HN 0.473 nan 8.250 nan 0.000 0.457 250 D N 0.579 120.953 120.400 -0.044 0.000 2.317 250 D HA -0.032 4.609 4.640 0.000 0.000 0.211 250 D C 0.220 176.403 176.300 -0.194 0.000 0.966 250 D CA 0.488 54.464 54.000 -0.040 0.000 0.876 250 D CB 0.024 40.879 40.800 0.091 0.000 0.927 250 D HN 0.051 nan 8.370 nan 0.000 0.519 251 I N 2.220 122.677 120.570 -0.188 0.000 2.587 251 I HA -0.078 4.093 4.170 0.000 0.000 0.284 251 I C 0.655 176.357 176.117 -0.692 0.000 1.134 251 I CA 0.329 61.416 61.300 -0.354 0.000 1.410 251 I CB 0.143 38.072 38.000 -0.117 0.000 1.392 251 I HN -0.228 nan 8.210 nan 0.000 0.545 252 Q N 6.006 124.941 119.800 -1.442 0.000 2.271 252 Q HA 0.246 4.586 4.340 0.000 0.000 0.258 252 Q C 0.768 176.298 176.000 -0.784 0.000 0.936 252 Q CA -0.580 54.505 55.803 -1.197 0.000 0.909 252 Q CB 1.509 29.247 28.738 -1.668 0.000 1.253 252 Q HN 0.544 nan 8.270 nan 0.000 0.440 253 E N 1.696 121.643 120.200 -0.422 0.000 2.114 253 E HA -0.289 4.062 4.350 0.000 0.000 0.199 253 E C 1.532 178.042 176.600 -0.150 0.000 1.008 253 E CA 1.100 57.365 56.400 -0.225 0.000 0.810 253 E CB 0.177 29.785 29.700 -0.153 0.000 0.739 253 E HN 0.598 nan 8.360 nan 0.000 0.456 254 E N 0.377 120.475 120.200 -0.170 0.000 2.209 254 E HA -0.201 4.149 4.350 0.000 0.000 0.196 254 E C 1.570 178.250 176.600 0.134 0.000 0.993 254 E CA 0.949 57.339 56.400 -0.017 0.000 0.819 254 E CB -0.050 29.655 29.700 0.009 0.000 0.745 254 E HN 0.373 nan 8.360 nan 0.000 0.477 255 W N 0.502 121.720 121.300 -0.136 0.000 2.342 255 W HA -0.139 4.521 4.660 0.000 0.000 0.297 255 W C 2.299 178.792 176.519 -0.043 0.000 1.213 255 W CA 1.592 58.845 57.345 -0.154 0.000 1.251 255 W CB -1.017 28.166 29.460 -0.462 0.000 1.136 255 W HN 0.092 nan 8.180 nan 0.000 0.526 256 V N -1.980 118.037 119.914 0.171 0.000 3.578 256 V HA 0.239 4.360 4.120 0.000 0.000 0.290 256 V C 0.735 176.868 176.094 0.066 0.000 1.376 256 V CA -0.505 61.861 62.300 0.110 0.000 1.083 256 V CB -0.685 31.186 31.823 0.080 0.000 0.911 256 V HN -0.062 nan 8.190 nan 0.000 0.433 257 K N 2.233 122.667 120.400 0.056 0.000 2.453 257 K HA 0.000 4.320 4.320 0.000 0.000 0.280 257 K C 0.484 177.108 176.600 0.040 0.000 1.045 257 K CA 0.935 57.242 56.287 0.034 0.000 1.059 257 K CB -0.212 32.304 32.500 0.026 0.000 0.901 257 K HN 0.639 nan 8.250 nan 0.000 0.475 258 E N 0.224 120.441 120.200 0.029 0.000 2.791 258 E HA -0.193 4.157 4.350 0.000 0.000 0.271 258 E C -0.816 175.804 176.600 0.034 0.000 1.044 258 E CA 0.324 56.740 56.400 0.027 0.000 0.814 258 E CB -1.427 28.288 29.700 0.026 0.000 1.400 258 E HN 0.268 nan 8.360 nan 0.000 0.423 259 V N 0.982 120.920 119.914 0.040 0.000 2.383 259 V HA 0.077 4.198 4.120 0.000 0.000 0.275 259 V C 1.263 177.378 176.094 0.034 0.000 1.036 259 V CA -0.020 62.307 62.300 0.045 0.000 0.889 259 V CB 1.539 33.400 31.823 0.063 0.000 0.985 259 V HN 0.174 nan 8.190 nan 0.000 0.459 260 K N 2.466 122.884 120.400 0.029 0.000 2.305 260 K HA 0.122 4.442 4.320 0.000 0.000 0.199 260 K C 0.469 177.083 176.600 0.023 0.000 1.047 260 K CA 0.581 56.882 56.287 0.023 0.000 0.976 260 K CB 0.276 32.787 32.500 0.019 0.000 0.765 260 K HN 0.609 nan 8.250 nan 0.000 0.474 261 C N 0.613 119.930 119.300 0.028 0.000 2.599 261 C HA 0.453 4.913 4.460 0.000 0.000 0.354 261 C C -1.233 173.778 174.990 0.036 0.000 1.092 261 C CA -0.827 58.208 59.018 0.028 0.000 1.280 261 C CB 0.782 28.535 27.740 0.022 0.000 1.829 261 C HN 0.081 nan 8.230 nan 0.000 0.454 262 V N 6.225 126.163 119.914 0.039 0.000 2.555 262 V HA 0.934 5.054 4.120 0.000 0.000 0.302 262 V C 0.383 176.503 176.094 0.044 0.000 1.038 262 V CA 0.612 62.943 62.300 0.052 0.000 0.887 262 V CB 1.812 33.674 31.823 0.065 0.000 0.991 262 V HN 1.176 nan 8.190 nan 0.000 0.434 263 G N 3.940 112.767 108.800 0.045 0.000 2.420 263 G HA2 0.637 4.597 3.960 0.000 0.000 0.331 263 G HA3 0.637 4.597 3.960 0.000 0.000 0.331 263 G C -1.340 173.586 174.900 0.043 0.000 1.168 263 G CA -0.454 44.668 45.100 0.036 0.000 0.936 263 G HN 1.165 nan 8.290 nan 0.000 0.479 264 V N 0.823 120.759 119.914 0.036 0.000 2.709 264 V HA 0.883 5.003 4.120 0.000 0.000 0.308 264 V C -0.381 175.731 176.094 0.030 0.000 1.062 264 V CA -0.115 62.208 62.300 0.039 0.000 0.901 264 V CB 1.935 33.781 31.823 0.038 0.000 1.003 264 V HN 1.037 nan 8.190 nan 0.000 0.425 265 T N 4.206 118.780 114.554 0.034 0.000 2.716 265 T HA 0.925 5.275 4.350 0.000 0.000 0.286 265 T C -1.017 173.706 174.700 0.038 0.000 1.052 265 T CA 0.093 62.211 62.100 0.031 0.000 1.024 265 T CB 1.843 70.728 68.868 0.028 0.000 1.349 265 T HN 1.762 nan 8.240 nan 0.000 0.525 266 A N 0.179 123.024 122.820 0.043 0.000 2.549 266 A HA 0.802 5.122 4.320 0.000 0.000 0.297 266 A C 0.212 177.841 177.584 0.075 0.000 1.061 266 A CA -0.235 51.837 52.037 0.058 0.000 0.690 266 A CB 1.215 20.245 19.000 0.050 0.000 1.287 266 A HN 1.151 nan 8.150 nan 0.000 0.402 267 G N -0.363 108.493 108.800 0.093 0.000 2.651 267 G HA2 0.521 4.481 3.960 0.000 0.000 0.260 267 G HA3 0.521 4.481 3.960 0.000 0.000 0.260 267 G C 1.106 176.087 174.900 0.135 0.000 1.216 267 G CA 0.231 45.392 45.100 0.102 0.000 0.913 267 G HN 1.761 nan 8.290 nan 0.000 0.535 268 A N -0.503 122.384 122.820 0.111 0.000 2.125 268 A HA 0.059 4.379 4.320 0.000 0.000 0.219 268 A C 2.241 179.915 177.584 0.150 0.000 1.156 268 A CA 2.042 54.145 52.037 0.110 0.000 0.671 268 A CB -0.282 18.735 19.000 0.029 0.000 0.794 268 A HN 1.163 nan 8.150 nan 0.000 0.459 269 S N -1.639 114.170 115.700 0.180 0.000 2.554 269 S HA 0.609 5.080 4.470 0.000 0.000 0.226 269 S C 0.508 175.349 174.600 0.402 0.000 0.980 269 S CA 0.235 58.551 58.200 0.194 0.000 0.939 269 S CB -0.021 63.267 63.200 0.147 0.000 0.832 269 S HN 0.770 nan 8.310 nan 0.000 0.486 270 A N 2.893 125.949 122.820 0.393 0.000 2.252 270 A HA 0.732 5.053 4.320 0.000 0.000 0.309 270 A C -2.843 174.830 177.584 0.149 0.000 1.285 270 A CA -1.876 50.331 52.037 0.284 0.000 0.900 270 A CB 0.178 19.269 19.000 0.153 0.000 1.157 270 A HN 0.239 nan 8.150 nan 0.000 0.536 271 P HA 0.063 nan 4.420 nan 0.000 0.269 271 P C 0.284 177.414 177.300 -0.283 0.000 1.209 271 P CA 0.112 62.976 63.100 -0.394 0.000 0.776 271 P CB 0.754 32.413 31.700 -0.070 0.000 0.876 272 D N 2.022 122.216 120.400 -0.344 0.000 2.178 272 D HA -0.181 4.460 4.640 0.000 0.000 0.201 272 D C 1.545 177.754 176.300 -0.152 0.000 0.980 272 D CA 0.855 54.738 54.000 -0.196 0.000 0.842 272 D CB -0.442 40.254 40.800 -0.173 0.000 0.948 272 D HN 0.220 nan 8.370 nan 0.000 0.472 273 I N 0.275 120.746 120.570 -0.164 0.000 2.315 273 I HA -0.232 3.939 4.170 0.000 0.000 0.251 273 I C 1.826 177.829 176.117 -0.189 0.000 1.125 273 I CA 1.294 62.503 61.300 -0.153 0.000 1.392 273 I CB -0.203 37.711 38.000 -0.144 0.000 1.065 273 I HN 0.180 nan 8.210 nan 0.000 0.424 274 L N -1.136 119.950 121.223 -0.229 0.000 2.093 274 L HA -0.178 4.162 4.340 0.000 0.000 0.208 274 L C 2.487 179.291 176.870 -0.111 0.000 1.085 274 L CA 0.935 55.651 54.840 -0.206 0.000 0.755 274 L CB -0.712 41.236 42.059 -0.184 0.000 0.904 274 L HN 0.098 nan 8.230 nan 0.000 0.435 275 V N -0.543 119.319 119.914 -0.087 0.000 2.358 275 V HA -0.286 3.834 4.120 0.000 0.000 0.246 275 V C 2.438 178.503 176.094 -0.049 0.000 1.047 275 V CA 1.559 63.829 62.300 -0.050 0.000 1.035 275 V CB -0.557 31.241 31.823 -0.040 0.000 0.658 275 V HN 0.474 nan 8.190 nan 0.000 0.452 276 Q N 0.095 119.857 119.800 -0.064 0.000 2.112 276 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 276 Q C 2.108 178.078 176.000 -0.051 0.000 0.987 276 Q CA 2.143 57.914 55.803 -0.053 0.000 0.858 276 Q CB -0.262 28.440 28.738 -0.060 0.000 0.905 276 Q HN 0.693 nan 8.270 nan 0.000 0.420 277 N N -0.717 117.943 118.700 -0.067 0.000 2.270 277 N HA -0.095 4.645 4.740 0.000 0.000 0.181 277 N C 1.589 177.073 175.510 -0.044 0.000 1.016 277 N CA 0.646 53.659 53.050 -0.061 0.000 0.870 277 N CB 0.126 38.562 38.487 -0.084 0.000 0.979 277 N HN -0.029 nan 8.380 nan 0.000 0.431 278 V N -0.081 119.811 119.914 -0.037 0.000 2.358 278 V HA -0.148 3.973 4.120 0.000 0.000 0.246 278 V C 2.081 178.170 176.094 -0.009 0.000 1.047 278 V CA 1.130 63.421 62.300 -0.015 0.000 1.035 278 V CB -0.339 31.486 31.823 0.003 0.000 0.658 278 V HN 0.123 nan 8.190 nan 0.000 0.452 279 V N 0.364 120.270 119.914 -0.012 0.000 2.343 279 V HA -0.274 3.847 4.120 0.000 0.000 0.247 279 V C 2.712 178.799 176.094 -0.012 0.000 1.051 279 V CA 2.032 64.328 62.300 -0.008 0.000 1.036 279 V CB -1.165 30.651 31.823 -0.011 0.000 0.654 279 V HN 0.564 nan 8.190 nan 0.000 0.451 280 A N 0.594 123.402 122.820 -0.020 0.000 1.883 280 A HA -0.301 4.020 4.320 0.000 0.000 0.217 280 A C 2.314 179.885 177.584 -0.022 0.000 1.186 280 A CA 2.426 54.450 52.037 -0.021 0.000 0.624 280 A CB -0.559 18.425 19.000 -0.027 0.000 0.822 280 A HN 0.535 nan 8.150 nan 0.000 0.444 281 R N 0.040 120.525 120.500 -0.025 0.000 2.070 281 R HA -0.034 4.307 4.340 0.000 0.000 0.233 281 R C 1.933 178.219 176.300 -0.023 0.000 1.137 281 R CA 1.874 57.956 56.100 -0.029 0.000 0.945 281 R CB -0.870 29.409 30.300 -0.035 0.000 0.845 281 R HN 0.464 nan 8.270 nan 0.000 0.430 282 L N 0.363 121.579 121.223 -0.011 0.000 2.081 282 L HA -0.244 4.096 4.340 0.000 0.000 0.212 282 L C 2.720 179.587 176.870 -0.005 0.000 1.080 282 L CA 1.828 56.667 54.840 -0.002 0.000 0.754 282 L CB -0.518 41.549 42.059 0.013 0.000 0.893 282 L HN 0.425 nan 8.230 nan 0.000 0.433 283 Q N -0.300 119.496 119.800 -0.007 0.000 2.119 283 Q HA -0.242 4.099 4.340 0.000 0.000 0.201 283 Q C 2.132 178.125 176.000 -0.011 0.000 0.972 283 Q CA 1.606 57.405 55.803 -0.007 0.000 0.847 283 Q CB -0.068 28.665 28.738 -0.008 0.000 0.903 283 Q HN 0.644 nan 8.270 nan 0.000 0.433 284 Q N -0.383 119.408 119.800 -0.017 0.000 2.482 284 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 284 Q C 0.894 176.881 176.000 -0.021 0.000 0.961 284 Q CA 0.490 56.282 55.803 -0.019 0.000 0.945 284 Q CB 0.208 28.932 28.738 -0.024 0.000 1.012 284 Q HN 0.206 nan 8.270 nan 0.000 0.515 285 L N 0.137 121.348 121.223 -0.020 0.000 2.700 285 L HA 0.385 4.725 4.340 0.000 0.000 0.234 285 L C 1.028 177.892 176.870 -0.011 0.000 1.156 285 L CA 1.087 55.914 54.840 -0.021 0.000 0.946 285 L CB 0.564 42.607 42.059 -0.026 0.000 1.216 285 L HN 0.473 nan 8.230 nan 0.000 0.493 286 G N -1.843 106.952 108.800 -0.008 0.000 2.231 286 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 286 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 286 G C 0.790 175.691 174.900 0.001 0.000 0.996 286 G CA -0.264 44.834 45.100 -0.003 0.000 0.645 286 G HN 0.630 nan 8.290 nan 0.000 0.498 287 G N 0.443 109.244 108.800 0.002 0.000 2.527 287 G HA2 0.634 4.594 3.960 0.000 0.000 0.248 287 G HA3 0.634 4.594 3.960 0.000 0.000 0.248 287 G C 0.809 175.710 174.900 0.003 0.000 1.231 287 G CA 0.630 45.733 45.100 0.006 0.000 0.838 287 G HN 1.137 nan 8.290 nan 0.000 0.570 288 G N -0.856 107.946 108.800 0.004 0.000 2.849 288 G HA2 0.438 4.398 3.960 0.000 0.000 0.174 288 G HA3 0.438 4.398 3.960 0.000 0.000 0.174 288 G C -0.084 174.817 174.900 0.001 0.000 1.370 288 G CA -0.458 44.643 45.100 0.002 0.000 1.040 288 G HN 0.628 nan 8.290 nan 0.000 0.582 289 E N 0.454 120.655 120.200 0.001 0.000 2.384 289 E HA 0.347 4.697 4.350 0.000 0.000 0.266 289 E C 0.207 176.808 176.600 0.002 0.000 1.012 289 E CA -0.355 56.045 56.400 0.000 0.000 0.901 289 E CB 0.938 30.637 29.700 -0.000 0.000 0.967 289 E HN 0.452 nan 8.360 nan 0.000 0.435 290 A N 5.871 128.692 122.820 0.001 0.000 2.454 290 A HA 0.248 4.568 4.320 0.000 0.000 0.260 290 A C -0.032 177.554 177.584 0.003 0.000 1.106 290 A CA -0.287 51.752 52.037 0.003 0.000 0.780 290 A CB 0.125 19.125 19.000 0.000 0.000 1.044 290 A HN 0.492 nan 8.150 nan 0.000 0.498 291 I N 4.774 125.348 120.570 0.006 0.000 2.330 291 I HA 0.298 4.469 4.170 0.000 0.000 0.289 291 I C -2.440 173.681 176.117 0.007 0.000 1.001 291 I CA -2.532 58.772 61.300 0.006 0.000 1.193 291 I CB 1.151 39.156 38.000 0.007 0.000 1.345 291 I HN 0.326 nan 8.210 nan 0.000 0.461 292 P HA 0.355 nan 4.420 nan 0.000 0.286 292 P C -0.247 177.058 177.300 0.008 0.000 1.269 292 P CA -0.421 62.683 63.100 0.007 0.000 0.787 292 P CB 0.925 32.629 31.700 0.005 0.000 0.920 293 L N 2.178 123.407 121.223 0.010 0.000 2.456 293 L HA 0.282 4.623 4.340 0.000 0.000 0.257 293 L C 1.111 177.988 176.870 0.011 0.000 1.162 293 L CA -0.746 54.101 54.840 0.011 0.000 0.808 293 L CB 0.270 42.337 42.059 0.012 0.000 1.136 293 L HN 0.421 nan 8.230 nan 0.000 0.466 294 E N 0.357 120.563 120.200 0.011 0.000 2.373 294 E HA 0.515 4.865 4.350 0.000 0.000 0.267 294 E C -0.231 176.377 176.600 0.014 0.000 1.032 294 E CA -0.385 56.021 56.400 0.011 0.000 0.889 294 E CB 1.071 30.777 29.700 0.010 0.000 0.984 294 E HN 0.644 nan 8.360 nan 0.000 0.425 295 G N 1.412 110.222 108.800 0.016 0.000 2.704 295 G HA2 0.422 4.383 3.960 0.000 0.000 0.293 295 G HA3 0.422 4.383 3.960 0.000 0.000 0.293 295 G C -1.234 173.679 174.900 0.022 0.000 1.421 295 G CA -1.291 43.821 45.100 0.020 0.000 0.870 295 G HN 0.700 nan 8.290 nan 0.000 0.492 296 R N 0.315 120.831 120.500 0.027 0.000 2.585 296 R HA 0.180 4.520 4.340 0.000 0.000 0.275 296 R C 0.694 177.014 176.300 0.034 0.000 1.018 296 R CA 0.222 56.340 56.100 0.031 0.000 1.072 296 R CB 0.303 30.627 30.300 0.040 0.000 0.953 296 R HN 0.669 nan 8.270 nan 0.000 0.419 297 E N 2.957 123.171 120.200 0.024 0.000 2.331 297 E HA 0.123 4.473 4.350 0.000 0.000 0.272 297 E C -1.032 175.581 176.600 0.021 0.000 1.036 297 E CA -0.578 55.833 56.400 0.019 0.000 0.864 297 E CB 1.170 30.872 29.700 0.004 0.000 1.035 297 E HN 0.594 nan 8.360 nan 0.000 0.408 298 E N 2.043 122.257 120.200 0.024 0.000 2.187 298 E HA 0.169 4.519 4.350 0.000 0.000 0.268 298 E C -0.677 175.893 176.600 -0.050 0.000 0.896 298 E CA -0.756 55.650 56.400 0.010 0.000 0.766 298 E CB 1.168 30.937 29.700 0.114 0.000 1.142 298 E HN 0.715 nan 8.360 nan 0.000 0.408 299 N N 1.700 120.322 118.700 -0.129 0.000 2.240 299 N HA 0.107 4.847 4.740 0.000 0.000 0.240 299 N C -0.512 174.876 175.510 -0.203 0.000 1.277 299 N CA -0.201 52.772 53.050 -0.127 0.000 0.873 299 N CB 0.502 38.931 38.487 -0.096 0.000 1.222 299 N HN 0.263 nan 8.380 nan 0.000 0.507 300 I N 1.224 121.595 120.570 -0.332 0.000 2.474 300 I HA 0.354 4.524 4.170 0.000 0.000 0.287 300 I C -0.104 175.759 176.117 -0.423 0.000 1.048 300 I CA -0.878 60.139 61.300 -0.472 0.000 1.383 300 I CB 1.178 38.688 38.000 -0.817 0.000 1.412 300 I HN -0.150 nan 8.210 nan 0.000 0.531 301 V N 7.149 126.813 119.914 -0.417 0.000 2.668 301 V HA 0.405 4.525 4.120 0.000 0.000 0.304 301 V C -0.660 175.291 176.094 -0.239 0.000 1.071 301 V CA -0.602 61.527 62.300 -0.284 0.000 0.894 301 V CB 2.133 33.890 31.823 -0.110 0.000 1.008 301 V HN 0.401 nan 8.190 nan 0.000 0.425 302 F N 2.468 122.420 119.950 0.004 0.000 2.411 302 F HA 0.490 5.017 4.527 0.000 0.000 0.352 302 F C 0.810 176.610 175.800 0.001 0.000 1.123 302 F CA -0.611 57.389 58.000 0.000 0.000 1.044 302 F CB 1.456 40.458 39.000 0.004 0.000 1.135 302 F HN 0.468 nan 8.300 nan 0.000 0.461 303 E N 1.832 122.149 120.200 0.195 0.000 2.349 303 E HA 0.296 4.646 4.350 0.000 0.000 0.265 303 E C -0.589 176.058 176.600 0.079 0.000 1.064 303 E CA -0.651 55.811 56.400 0.104 0.000 0.886 303 E CB 1.564 31.307 29.700 0.071 0.000 1.036 303 E HN 0.275 nan 8.360 nan 0.000 0.413 304 V N 3.833 123.776 119.914 0.048 0.000 2.924 304 V HA 0.109 4.229 4.120 0.000 0.000 0.305 304 V C -1.778 174.329 176.094 0.021 0.000 1.073 304 V CA -1.360 60.954 62.300 0.023 0.000 1.098 304 V CB 0.278 32.099 31.823 -0.004 0.000 1.000 304 V HN 0.699 nan 8.190 nan 0.000 0.484 305 P HA 0.050 nan 4.420 nan 0.000 0.267 305 P C 0.483 177.802 177.300 0.032 0.000 1.200 305 P CA -0.291 62.836 63.100 0.045 0.000 0.772 305 P CB 0.507 32.263 31.700 0.093 0.000 0.855 306 K N 2.141 122.565 120.400 0.041 0.000 2.113 306 K HA -0.205 4.115 4.320 0.000 0.000 0.208 306 K C 1.235 177.855 176.600 0.034 0.000 1.047 306 K CA 1.679 57.984 56.287 0.031 0.000 0.928 306 K CB -0.552 31.968 32.500 0.034 0.000 0.716 306 K HN 0.378 nan 8.250 nan 0.000 0.446 307 E N 0.570 120.817 120.200 0.077 0.000 2.455 307 E HA -0.088 4.262 4.350 0.000 0.000 0.202 307 E C 1.080 177.692 176.600 0.019 0.000 1.045 307 E CA 0.662 57.133 56.400 0.118 0.000 0.872 307 E CB -0.075 29.802 29.700 0.294 0.000 0.792 307 E HN 0.430 nan 8.360 nan 0.000 0.542 308 L N 0.185 121.370 121.223 -0.063 0.000 3.184 308 L HA 0.210 4.550 4.340 0.000 0.000 0.283 308 L C 0.318 177.123 176.870 -0.109 0.000 1.218 308 L CA -0.351 54.392 54.840 -0.162 0.000 1.028 308 L CB 0.467 42.362 42.059 -0.273 0.000 1.400 308 L HN -0.108 nan 8.230 nan 0.000 0.591 309 R N 0.192 120.654 120.500 -0.063 0.000 2.694 309 R HA 0.423 4.763 4.340 0.000 0.000 0.268 309 R C -0.435 175.827 176.300 -0.063 0.000 1.061 309 R CA -0.036 56.035 56.100 -0.047 0.000 1.133 309 R CB 1.234 31.520 30.300 -0.024 0.000 1.020 309 R HN -0.116 nan 8.270 nan 0.000 0.475 310 V N 0.000 119.884 119.914 -0.051 0.000 2.409 310 V HA 0.000 4.120 4.120 0.000 0.000 0.244 310 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 310 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556