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 2j9x_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX XLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.633 176.600 0.056 0.000 1.382 2 E CA 0.000 56.448 56.400 0.080 0.000 0.976 2 E CB 0.000 29.751 29.700 0.085 0.000 0.812 3 R N -0.583 119.917 120.500 0.001 0.000 2.091 3 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 3 R C 1.335 177.555 176.300 -0.134 0.000 1.136 3 R CA 1.884 57.921 56.100 -0.104 0.000 0.959 3 R CB -0.178 29.995 30.300 -0.212 0.000 0.856 3 R HN 0.602 nan 8.270 nan 0.000 0.437 4 Y N 0.665 120.976 120.300 0.019 0.000 2.220 4 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 4 Y C 3.109 179.047 175.900 0.064 0.000 1.129 4 Y CA 1.598 59.695 58.100 -0.005 0.000 1.161 4 Y CB -0.783 37.787 38.460 0.183 0.000 0.997 4 Y HN 0.287 nan 8.280 nan 0.000 0.522 5 E N 0.697 121.074 120.200 0.295 0.000 2.077 5 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 5 E C 1.736 178.433 176.600 0.162 0.000 0.989 5 E CA 1.738 58.289 56.400 0.250 0.000 0.800 5 E CB -0.897 28.913 29.700 0.182 0.000 0.746 5 E HN 0.504 nan 8.360 nan 0.000 0.452 6 N N -0.184 118.566 118.700 0.084 0.000 2.188 6 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 6 N C 1.863 177.377 175.510 0.005 0.000 1.018 6 N CA 1.331 54.405 53.050 0.040 0.000 0.858 6 N CB -0.255 38.239 38.487 0.010 0.000 0.989 6 N HN 0.403 nan 8.380 nan 0.000 0.426 7 L N 0.163 121.345 121.223 -0.069 0.000 2.005 7 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 7 L C 1.736 178.542 176.870 -0.107 0.000 1.072 7 L CA 1.512 56.253 54.840 -0.165 0.000 0.744 7 L CB -0.782 41.062 42.059 -0.357 0.000 0.895 7 L HN -0.102 nan 8.230 nan 0.000 0.433 8 F N 0.127 120.127 119.950 0.082 0.000 2.269 8 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 8 F C 2.475 178.305 175.800 0.051 0.000 1.082 8 F CA 0.947 58.989 58.000 0.070 0.000 1.360 8 F CB -1.429 37.624 39.000 0.088 0.000 1.041 8 F HN 0.226 nan 8.300 nan 0.000 0.512 9 A N -0.271 122.674 122.820 0.208 0.000 1.873 9 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 9 A C 2.168 179.806 177.584 0.090 0.000 1.186 9 A CA 1.495 53.610 52.037 0.131 0.000 0.616 9 A CB -0.782 18.277 19.000 0.099 0.000 0.823 9 A HN 0.405 nan 8.150 nan 0.000 0.442 10 Q N -0.287 119.551 119.800 0.064 0.000 2.050 10 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 10 Q C 2.112 178.141 176.000 0.047 0.000 0.980 10 Q CA 1.528 57.355 55.803 0.039 0.000 0.840 10 Q CB -0.381 28.365 28.738 0.013 0.000 0.898 10 Q HN 0.653 nan 8.270 nan 0.000 0.424 11 L N 0.688 121.949 121.223 0.063 0.000 2.042 11 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 11 L C 2.263 179.185 176.870 0.086 0.000 1.076 11 L CA 1.184 56.070 54.840 0.077 0.000 0.749 11 L CB -0.497 41.632 42.059 0.116 0.000 0.893 11 L HN 0.315 nan 8.230 nan 0.000 0.432 12 N N 0.080 118.844 118.700 0.107 0.000 2.104 12 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 12 N C 1.482 177.024 175.510 0.054 0.000 1.024 12 N CA 1.671 54.770 53.050 0.082 0.000 0.853 12 N CB -0.027 38.512 38.487 0.085 0.000 1.008 12 N HN 0.216 nan 8.380 nan 0.000 0.424 13 D N -0.503 119.926 120.400 0.049 0.000 2.097 13 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 13 D C 1.951 178.268 176.300 0.028 0.000 0.989 13 D CA 1.743 55.764 54.000 0.035 0.000 0.827 13 D CB -0.556 40.262 40.800 0.031 0.000 0.966 13 D HN 0.462 nan 8.370 nan 0.000 0.456 14 R N 0.493 121.011 120.500 0.030 0.000 2.339 14 R HA 0.229 4.569 4.340 -0.001 0.000 0.199 14 R C 1.554 177.868 176.300 0.024 0.000 1.018 14 R CA 1.450 57.564 56.100 0.023 0.000 1.036 14 R CB -1.751 28.562 30.300 0.021 0.000 0.899 14 R HN 0.399 nan 8.270 nan 0.000 0.473 15 R N 0.688 121.206 120.500 0.030 0.000 3.516 15 R HA -0.202 4.138 4.340 -0.001 0.000 0.271 15 R C 0.099 176.417 176.300 0.030 0.000 1.098 15 R CA 1.871 57.988 56.100 0.029 0.000 0.732 15 R CB -3.104 27.207 30.300 0.019 0.000 1.152 15 R HN 1.082 nan 8.270 nan 0.000 0.455 16 E N -1.221 119.004 120.200 0.040 0.000 2.320 16 E HA 0.755 5.105 4.350 -0.001 0.000 0.264 16 E C 0.623 177.262 176.600 0.066 0.000 0.923 16 E CA -0.652 55.773 56.400 0.041 0.000 0.796 16 E CB 1.926 31.644 29.700 0.031 0.000 1.262 16 E HN 0.533 nan 8.360 nan 0.000 0.428 17 G N -0.106 108.733 108.800 0.065 0.000 2.522 17 G HA2 0.551 4.510 3.960 -0.001 0.000 0.304 17 G HA3 0.551 4.510 3.960 -0.001 0.000 0.304 17 G C -0.875 174.090 174.900 0.109 0.000 1.210 17 G CA -0.517 44.640 45.100 0.095 0.000 0.960 17 G HN 0.621 nan 8.290 nan 0.000 0.497 18 A N -0.638 122.266 122.820 0.140 0.000 2.312 18 A HA 0.668 4.988 4.320 -0.001 0.000 0.326 18 A C -1.373 176.290 177.584 0.132 0.000 1.172 18 A CA -0.555 51.546 52.037 0.107 0.000 0.821 18 A CB 1.096 20.141 19.000 0.075 0.000 1.166 18 A HN 0.760 nan 8.150 nan 0.000 0.493 19 F N 3.034 122.962 119.950 -0.036 0.000 2.426 19 F HA 0.581 5.108 4.527 -0.001 0.000 0.348 19 F C -0.840 174.931 175.800 -0.048 0.000 1.124 19 F CA -1.021 56.952 58.000 -0.045 0.000 1.008 19 F CB 1.655 40.618 39.000 -0.062 0.000 1.139 19 F HN 0.230 nan 8.300 nan 0.000 0.452 20 V N 8.868 128.343 119.914 -0.733 0.000 2.325 20 V HA 0.366 4.486 4.120 -0.001 0.000 0.280 20 V C -2.176 173.491 176.094 -0.712 0.000 1.016 20 V CA -1.593 60.350 62.300 -0.594 0.000 0.818 20 V CB 1.097 32.725 31.823 -0.326 0.000 1.019 20 V HN 0.618 nan 8.190 nan 0.000 0.434 21 P HA 0.323 nan 4.420 nan 0.000 0.276 21 P C -1.094 176.166 177.300 -0.067 0.000 1.244 21 P CA -0.301 62.587 63.100 -0.353 0.000 0.801 21 P CB 1.442 33.038 31.700 -0.173 0.000 1.006 22 F N 3.050 122.954 119.950 -0.078 0.000 2.540 22 F HA 0.557 5.084 4.527 -0.001 0.000 0.317 22 F C -1.170 174.626 175.800 -0.007 0.000 1.104 22 F CA -0.640 57.343 58.000 -0.028 0.000 0.913 22 F CB 1.667 40.674 39.000 0.012 0.000 1.170 22 F HN 0.299 nan 8.300 nan 0.000 0.450 23 V N 1.023 120.365 119.914 -0.954 0.000 3.147 23 V HA 0.637 4.756 4.120 -0.001 0.000 0.306 23 V C -0.854 174.690 176.094 -0.916 0.000 1.209 23 V CA -0.809 61.121 62.300 -0.618 0.000 1.023 23 V CB 1.336 32.991 31.823 -0.280 0.000 1.059 23 V HN 0.778 nan 8.190 nan 0.000 0.435 24 T N 3.864 118.167 114.554 -0.417 0.000 2.771 24 T HA 0.568 4.918 4.350 -0.001 0.000 0.291 24 T C 0.060 174.632 174.700 -0.214 0.000 0.954 24 T CA -0.180 61.762 62.100 -0.263 0.000 1.045 24 T CB 0.668 69.504 68.868 -0.053 0.000 0.917 24 T HN 0.640 nan 8.240 nan 0.000 0.484 25 L N 3.114 124.212 121.223 -0.209 0.000 2.513 25 L HA 0.321 4.660 4.340 -0.001 0.000 0.272 25 L C 1.512 178.300 176.870 -0.137 0.000 1.187 25 L CA 0.616 55.356 54.840 -0.168 0.000 0.895 25 L CB 0.063 42.022 42.059 -0.168 0.000 1.147 25 L HN 1.067 nan 8.230 nan 0.000 0.483 26 G N 2.039 110.772 108.800 -0.111 0.000 2.176 26 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.232 26 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.232 26 G C -0.213 174.635 174.900 -0.086 0.000 0.986 26 G CA 0.037 45.081 45.100 -0.093 0.000 0.643 26 G HN 0.686 nan 8.290 nan 0.000 0.522 27 D N 0.332 120.680 120.400 -0.086 0.000 2.303 27 D HA 0.585 5.224 4.640 -0.001 0.000 0.236 27 D C -0.593 175.678 176.300 -0.048 0.000 1.068 27 D CA -2.018 51.944 54.000 -0.064 0.000 0.830 27 D CB 1.848 42.611 40.800 -0.062 0.000 1.109 27 D HN 0.036 nan 8.370 nan 0.000 0.496 28 P HA 0.212 nan 4.420 nan 0.000 0.245 28 P C 0.214 177.500 177.300 -0.024 0.000 1.206 28 P CA 0.080 63.165 63.100 -0.025 0.000 0.781 28 P CB 0.674 32.365 31.700 -0.014 0.000 0.994 29 G N -0.940 107.843 108.800 -0.029 0.000 2.608 29 G HA2 0.362 4.322 3.960 -0.001 0.000 0.291 29 G HA3 0.362 4.322 3.960 -0.001 0.000 0.291 29 G C 0.359 175.241 174.900 -0.030 0.000 1.425 29 G CA -0.623 44.462 45.100 -0.024 0.000 0.787 29 G HN -0.141 nan 8.290 nan 0.000 0.484 30 I N 0.238 120.794 120.570 -0.024 0.000 2.113 30 I HA -0.139 4.031 4.170 -0.001 0.000 0.238 30 I C 2.618 178.722 176.117 -0.022 0.000 1.070 30 I CA 1.195 62.480 61.300 -0.026 0.000 1.332 30 I CB -0.097 37.894 38.000 -0.015 0.000 1.044 30 I HN 0.482 nan 8.210 nan 0.000 0.402 31 E N 0.526 120.717 120.200 -0.014 0.000 2.038 31 E HA -0.305 4.045 4.350 -0.001 0.000 0.195 31 E C 2.061 178.654 176.600 -0.013 0.000 1.000 31 E CA 1.473 57.866 56.400 -0.011 0.000 0.803 31 E CB -0.549 29.147 29.700 -0.006 0.000 0.750 31 E HN 0.417 nan 8.360 nan 0.000 0.448 32 Q N 0.938 120.730 119.800 -0.014 0.000 2.170 32 Q HA -0.092 4.248 4.340 -0.001 0.000 0.203 32 Q C 2.188 178.175 176.000 -0.022 0.000 0.976 32 Q CA 1.677 57.471 55.803 -0.014 0.000 0.858 32 Q CB -0.401 28.329 28.738 -0.013 0.000 0.907 32 Q HN 0.134 nan 8.270 nan 0.000 0.433 33 S N -1.066 114.614 115.700 -0.032 0.000 2.383 33 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 33 S C 1.736 176.309 174.600 -0.044 0.000 1.026 33 S CA 0.962 59.133 58.200 -0.048 0.000 0.981 33 S CB -0.215 62.946 63.200 -0.065 0.000 0.818 33 S HN 0.501 nan 8.310 nan 0.000 0.472 34 L N 0.734 121.938 121.223 -0.031 0.000 2.046 34 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 34 L C 2.653 179.521 176.870 -0.004 0.000 1.077 34 L CA 1.399 56.228 54.840 -0.018 0.000 0.747 34 L CB -0.411 41.642 42.059 -0.010 0.000 0.896 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 K N 0.188 120.586 120.400 -0.003 0.000 2.025 35 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 35 K C 2.068 178.669 176.600 0.003 0.000 1.049 35 K CA 1.239 57.529 56.287 0.006 0.000 0.933 35 K CB -0.190 32.312 32.500 0.003 0.000 0.714 35 K HN 0.198 nan 8.250 nan 0.000 0.438 36 I N 1.219 121.784 120.570 -0.009 0.000 2.194 36 I HA -0.322 3.848 4.170 -0.001 0.000 0.246 36 I C 2.215 178.321 176.117 -0.018 0.000 1.093 36 I CA 1.443 62.737 61.300 -0.010 0.000 1.355 36 I CB -0.278 37.709 38.000 -0.023 0.000 1.046 36 I HN 0.160 nan 8.210 nan 0.000 0.413 37 I N 0.177 120.725 120.570 -0.037 0.000 2.439 37 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 37 I C 1.937 178.015 176.117 -0.064 0.000 1.139 37 I CA 1.091 62.351 61.300 -0.065 0.000 1.438 37 I CB -0.433 37.516 38.000 -0.086 0.000 1.085 37 I HN 0.210 nan 8.210 nan 0.000 0.427 38 D N 0.450 120.849 120.400 -0.002 0.000 2.144 38 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 38 D C 2.209 178.524 176.300 0.025 0.000 0.978 38 D CA 1.362 55.394 54.000 0.053 0.000 0.833 38 D CB -0.200 40.666 40.800 0.110 0.000 0.961 38 D HN 0.216 nan 8.370 nan 0.000 0.470 39 T N 0.975 115.540 114.554 0.019 0.000 2.821 39 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 39 T C 1.911 176.625 174.700 0.024 0.000 1.046 39 T CA 0.381 62.496 62.100 0.025 0.000 1.139 39 T CB -0.108 68.777 68.868 0.028 0.000 0.871 39 T HN 0.002 nan 8.240 nan 0.000 0.454 40 L N 0.634 121.864 121.223 0.011 0.000 2.083 40 L HA 0.050 4.389 4.340 -0.001 0.000 0.209 40 L C 2.206 179.075 176.870 -0.002 0.000 1.083 40 L CA 1.409 56.265 54.840 0.026 0.000 0.752 40 L CB -0.638 41.420 42.059 -0.001 0.000 0.899 40 L HN 0.321 nan 8.230 nan 0.000 0.433 41 I N -1.124 119.405 120.570 -0.069 0.000 2.286 41 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 41 I C 2.057 178.159 176.117 -0.024 0.000 1.104 41 I CA 1.288 62.523 61.300 -0.108 0.000 1.397 41 I CB -0.265 37.550 38.000 -0.310 0.000 1.072 41 I HN 0.227 nan 8.210 nan 0.000 0.417 42 D N 1.001 121.408 120.400 0.011 0.000 2.178 42 D HA -0.115 4.525 4.640 -0.001 0.000 0.202 42 D C 2.115 178.428 176.300 0.022 0.000 0.974 42 D CA 1.165 55.184 54.000 0.031 0.000 0.841 42 D CB 0.144 40.968 40.800 0.040 0.000 0.953 42 D HN 0.282 nan 8.370 nan 0.000 0.478 43 A N -0.932 121.904 122.820 0.025 0.000 2.119 43 A HA 0.352 4.671 4.320 -0.001 0.000 0.217 43 A C 1.803 179.401 177.584 0.022 0.000 1.153 43 A CA 1.345 53.397 52.037 0.025 0.000 0.692 43 A CB -0.166 18.860 19.000 0.043 0.000 0.799 43 A HN 0.416 nan 8.150 nan 0.000 0.458 44 G N -2.805 106.016 108.800 0.034 0.000 2.276 44 G HA2 0.275 4.234 3.960 -0.001 0.000 0.177 44 G HA3 0.275 4.234 3.960 -0.001 0.000 0.177 44 G C 0.228 175.179 174.900 0.086 0.000 1.017 44 G CA -0.046 45.078 45.100 0.041 0.000 0.750 44 G HN 1.313 nan 8.290 nan 0.000 0.506 45 A N 0.565 123.432 122.820 0.078 0.000 2.524 45 A HA 0.503 4.822 4.320 -0.001 0.000 0.250 45 A C 1.149 178.713 177.584 -0.033 0.000 1.078 45 A CA 0.837 52.901 52.037 0.045 0.000 0.761 45 A CB 0.260 19.234 19.000 -0.044 0.000 1.012 45 A HN 0.200 nan 8.150 nan 0.000 0.500 46 D N 1.058 121.432 120.400 -0.043 0.000 2.249 46 D HA 0.263 4.902 4.640 -0.001 0.000 0.205 46 D C 0.756 176.962 176.300 -0.157 0.000 0.962 46 D CA 1.770 55.717 54.000 -0.088 0.000 0.860 46 D CB 0.332 41.088 40.800 -0.074 0.000 0.955 46 D HN 0.748 nan 8.370 nan 0.000 0.505 47 A N -0.256 122.459 122.820 -0.175 0.000 2.586 47 A HA 0.635 4.954 4.320 -0.001 0.000 0.290 47 A C -1.685 175.794 177.584 -0.176 0.000 1.086 47 A CA -0.634 51.288 52.037 -0.192 0.000 0.665 47 A CB 0.868 19.758 19.000 -0.184 0.000 1.279 47 A HN 0.023 nan 8.150 nan 0.000 0.423 48 L N 0.156 121.294 121.223 -0.142 0.000 2.342 48 L HA 0.773 5.113 4.340 -0.001 0.000 0.271 48 L C -0.536 176.316 176.870 -0.031 0.000 1.008 48 L CA -0.699 54.070 54.840 -0.118 0.000 0.818 48 L CB 2.109 44.085 42.059 -0.138 0.000 1.296 48 L HN 0.824 nan 8.230 nan 0.000 0.427 49 E N 2.537 122.733 120.200 -0.007 0.000 2.220 49 E HA 0.611 4.960 4.350 -0.001 0.000 0.256 49 E C -1.727 174.879 176.600 0.009 0.000 0.881 49 E CA -0.218 56.271 56.400 0.147 0.000 0.766 49 E CB 1.279 31.162 29.700 0.305 0.000 1.187 49 E HN 0.391 nan 8.360 nan 0.000 0.419 50 L N 2.907 124.112 121.223 -0.029 0.000 2.362 50 L HA 0.822 5.161 4.340 -0.001 0.000 0.271 50 L C 0.510 177.317 176.870 -0.105 0.000 1.002 50 L CA -1.201 53.481 54.840 -0.264 0.000 0.818 50 L CB 2.337 44.270 42.059 -0.210 0.000 1.298 50 L HN 0.608 nan 8.230 nan 0.000 0.420 51 G N 1.243 109.893 108.800 -0.251 0.000 2.417 51 G HA2 0.621 4.580 3.960 -0.001 0.000 0.334 51 G HA3 0.621 4.580 3.960 -0.001 0.000 0.334 51 G C -1.161 173.743 174.900 0.006 0.000 1.150 51 G CA -0.451 44.706 45.100 0.095 0.000 0.923 51 G HN 0.271 nan 8.290 nan 0.000 0.485 52 V N 2.718 122.684 119.914 0.087 0.000 2.384 52 V HA 0.288 4.407 4.120 -0.001 0.000 0.287 52 V C -2.006 174.161 176.094 0.122 0.000 1.020 52 V CA -1.491 60.844 62.300 0.058 0.000 0.850 52 V CB 1.916 33.797 31.823 0.096 0.000 0.987 52 V HN 0.590 nan 8.190 nan 0.000 0.436 53 P HA -0.030 nan 4.420 nan 0.000 0.257 53 P C -1.040 176.401 177.300 0.234 0.000 1.162 53 P CA 0.567 63.581 63.100 -0.143 0.000 0.762 53 P CB -0.055 31.191 31.700 -0.758 0.000 0.753 54 F N 2.746 122.808 119.950 0.187 0.000 2.540 54 F HA 0.288 4.815 4.527 -0.001 0.000 0.317 54 F C 1.458 177.417 175.800 0.265 0.000 1.104 54 F CA -0.779 57.372 58.000 0.252 0.000 0.913 54 F CB 1.431 40.487 39.000 0.094 0.000 1.170 54 F HN 0.296 nan 8.300 nan 0.000 0.450 55 S N 1.634 117.000 115.700 -0.557 0.000 2.387 55 S HA -0.150 4.320 4.470 -0.001 0.000 0.230 55 S C 0.073 174.306 174.600 -0.611 0.000 1.035 55 S CA 1.611 59.456 58.200 -0.590 0.000 1.014 55 S CB -0.349 62.466 63.200 -0.643 0.000 0.836 55 S HN 0.665 nan 8.310 nan 0.000 0.466 56 D N 2.533 122.315 120.400 -1.029 0.000 2.400 56 D HA 0.249 4.888 4.640 -0.001 0.000 0.272 56 D C -2.974 173.124 176.300 -0.337 0.000 1.220 56 D CA -1.183 52.521 54.000 -0.493 0.000 0.897 56 D CB 1.621 42.211 40.800 -0.350 0.000 1.134 56 D HN 0.331 nan 8.370 nan 0.000 0.507 57 P HA 0.110 nan 4.420 nan 0.000 0.252 57 P C 0.843 178.054 177.300 -0.149 0.000 1.727 57 P CA -0.466 62.322 63.100 -0.521 0.000 1.134 57 P CB 0.694 32.336 31.700 -0.096 0.000 1.876 58 L N 2.305 123.476 121.223 -0.086 0.000 2.549 58 L HA -0.016 4.324 4.340 -0.001 0.000 0.229 58 L C 2.207 179.182 176.870 0.175 0.000 1.158 58 L CA 1.338 56.228 54.840 0.083 0.000 0.842 58 L CB -1.050 41.065 42.059 0.094 0.000 0.952 58 L HN 0.285 nan 8.230 nan 0.000 0.452 59 A N -2.517 120.491 122.820 0.314 0.000 2.387 59 A HA 0.162 4.482 4.320 -0.001 0.000 0.234 59 A C 0.343 178.026 177.584 0.166 0.000 1.253 59 A CA -0.165 52.025 52.037 0.254 0.000 0.894 59 A CB -0.127 19.024 19.000 0.251 0.000 0.963 59 A HN 0.163 nan 8.150 nan 0.000 0.508 60 D N -0.189 120.292 120.400 0.134 0.000 2.248 60 D HA 0.472 5.111 4.640 -0.001 0.000 0.246 60 D C 0.424 176.723 176.300 -0.002 0.000 1.027 60 D CA 0.072 54.086 54.000 0.024 0.000 0.853 60 D CB 1.972 42.814 40.800 0.071 0.000 1.243 60 D HN 0.186 nan 8.370 nan 0.000 0.462 61 G N 1.071 109.841 108.800 -0.051 0.000 2.510 61 G HA2 0.242 4.202 3.960 -0.001 0.000 0.280 61 G HA3 0.242 4.202 3.960 -0.001 0.000 0.280 61 G C -1.712 173.178 174.900 -0.017 0.000 1.386 61 G CA -0.718 44.362 45.100 -0.032 0.000 1.047 61 G HN 0.205 nan 8.290 nan 0.000 0.527 62 P HA -0.098 nan 4.420 nan 0.000 0.214 62 P C 2.142 179.442 177.300 0.001 0.000 1.163 62 P CA 2.282 65.380 63.100 -0.004 0.000 0.889 62 P CB -0.093 31.604 31.700 -0.005 0.000 0.790 63 T N -0.047 114.503 114.554 -0.007 0.000 2.597 63 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 63 T C 1.746 176.459 174.700 0.022 0.000 1.053 63 T CA 1.505 63.605 62.100 -0.000 0.000 1.165 63 T CB -1.097 67.764 68.868 -0.012 0.000 0.863 63 T HN 0.107 nan 8.240 nan 0.000 0.427 64 I N 0.675 121.260 120.570 0.025 0.000 2.761 64 I HA -0.095 4.075 4.170 -0.001 0.000 0.261 64 I C 2.743 178.904 176.117 0.074 0.000 1.198 64 I CA 0.832 62.176 61.300 0.073 0.000 1.482 64 I CB -0.402 37.640 38.000 0.071 0.000 1.100 64 I HN 0.323 nan 8.210 nan 0.000 0.445 65 Q N 0.746 120.573 119.800 0.046 0.000 2.050 65 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 65 Q C 1.969 178.000 176.000 0.051 0.000 0.980 65 Q CA 1.380 57.210 55.803 0.046 0.000 0.840 65 Q CB -0.034 28.717 28.738 0.023 0.000 0.898 65 Q HN 0.498 nan 8.270 nan 0.000 0.424 66 N N 0.347 119.069 118.700 0.037 0.000 2.223 66 N HA -0.120 4.620 4.740 -0.001 0.000 0.185 66 N C 1.591 177.121 175.510 0.033 0.000 1.016 66 N CA 1.162 54.232 53.050 0.033 0.000 0.863 66 N CB -0.200 38.299 38.487 0.020 0.000 0.983 66 N HN 0.214 nan 8.380 nan 0.000 0.429 67 A N 1.377 124.219 122.820 0.036 0.000 1.902 67 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 67 A C 2.095 179.676 177.584 -0.004 0.000 1.181 67 A CA 1.550 53.602 52.037 0.024 0.000 0.623 67 A CB -0.586 18.448 19.000 0.057 0.000 0.818 67 A HN 0.253 nan 8.150 nan 0.000 0.443 68 N N -0.047 118.662 118.700 0.016 0.000 2.188 68 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 68 N C 1.565 177.077 175.510 0.003 0.000 1.018 68 N CA 1.202 54.226 53.050 -0.044 0.000 0.858 68 N CB -0.363 38.163 38.487 0.065 0.000 0.989 68 N HN 0.487 nan 8.380 nan 0.000 0.426 69 L N 0.349 121.642 121.223 0.118 0.000 2.017 69 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 69 L C 2.353 179.296 176.870 0.122 0.000 1.073 69 L CA 1.152 56.102 54.840 0.182 0.000 0.745 69 L CB -0.321 41.801 42.059 0.105 0.000 0.894 69 L HN 0.175 nan 8.230 nan 0.000 0.432 70 R N -0.002 120.526 120.500 0.046 0.000 2.083 70 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 70 R C 2.412 178.710 176.300 -0.004 0.000 1.137 70 R CA 1.506 57.618 56.100 0.021 0.000 0.951 70 R CB -0.557 29.744 30.300 0.001 0.000 0.851 70 R HN 0.370 nan 8.270 nan 0.000 0.434 71 A N 0.493 123.266 122.820 -0.079 0.000 1.972 71 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 71 A C 1.835 179.340 177.584 -0.132 0.000 1.169 71 A CA 1.248 53.192 52.037 -0.155 0.000 0.635 71 A CB -0.500 18.331 19.000 -0.283 0.000 0.810 71 A HN 0.194 nan 8.150 nan 0.000 0.446 72 F N -0.070 119.887 119.950 0.012 0.000 2.259 72 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 72 F C 2.714 178.516 175.800 0.004 0.000 1.088 72 F CA 0.319 58.323 58.000 0.008 0.000 1.358 72 F CB -0.714 38.284 39.000 -0.003 0.000 1.040 72 F HN 0.257 nan 8.300 nan 0.000 0.505 73 A N -0.169 122.758 122.820 0.179 0.000 1.933 73 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 73 A C 2.193 179.820 177.584 0.073 0.000 1.175 73 A CA 1.483 53.580 52.037 0.101 0.000 0.628 73 A CB -1.121 17.918 19.000 0.066 0.000 0.814 73 A HN 0.218 nan 8.150 nan 0.000 0.444 74 A N -1.341 121.513 122.820 0.057 0.000 2.276 74 A HA 0.425 4.744 4.320 -0.001 0.000 0.212 74 A C 1.667 179.279 177.584 0.047 0.000 1.230 74 A CA 1.005 53.063 52.037 0.035 0.000 0.844 74 A CB -1.280 17.725 19.000 0.008 0.000 0.860 74 A HN 1.846 nan 8.150 nan 0.000 0.486 75 G N -0.916 107.937 108.800 0.087 0.000 2.203 75 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.263 75 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.263 75 G C 0.251 175.211 174.900 0.101 0.000 1.012 75 G CA 0.302 45.467 45.100 0.108 0.000 0.749 75 G HN 0.809 nan 8.290 nan 0.000 0.512 76 V N 1.833 121.781 119.914 0.057 0.000 2.493 76 V HA 0.446 4.565 4.120 -0.001 0.000 0.292 76 V C 1.248 177.371 176.094 0.050 0.000 1.016 76 V CA 0.823 63.126 62.300 0.004 0.000 1.097 76 V CB 0.518 32.284 31.823 -0.096 0.000 0.947 76 V HN 0.792 nan 8.190 nan 0.000 0.479 77 T N 3.139 117.740 114.554 0.079 0.000 2.949 77 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 77 T C -2.014 172.761 174.700 0.125 0.000 1.034 77 T CA -2.173 60.009 62.100 0.136 0.000 1.018 77 T CB 2.137 71.087 68.868 0.135 0.000 1.135 77 T HN 0.321 nan 8.240 nan 0.000 0.532 78 P HA 0.073 nan 4.420 nan 0.000 0.218 78 P C 1.582 179.052 177.300 0.283 0.000 1.149 78 P CA 1.188 64.429 63.100 0.234 0.000 0.817 78 P CB -0.243 31.638 31.700 0.302 0.000 0.785 79 A N -0.066 122.880 122.820 0.211 0.000 1.902 79 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 79 A C 2.184 179.864 177.584 0.159 0.000 1.181 79 A CA 1.549 53.696 52.037 0.182 0.000 0.623 79 A CB -1.255 17.807 19.000 0.103 0.000 0.818 79 A HN 0.207 nan 8.150 nan 0.000 0.443 80 Q N -1.107 118.756 119.800 0.105 0.000 2.167 80 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 80 Q C 2.237 178.257 176.000 0.033 0.000 0.970 80 Q CA 1.393 57.233 55.803 0.060 0.000 0.855 80 Q CB -0.455 28.307 28.738 0.039 0.000 0.911 80 Q HN 0.748 nan 8.270 nan 0.000 0.438 81 C N -0.119 119.192 119.300 0.019 0.000 2.425 81 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 81 C C 2.194 177.073 174.990 -0.186 0.000 1.280 81 C CA 0.464 59.423 59.018 -0.098 0.000 1.744 81 C CB -0.955 26.699 27.740 -0.143 0.000 1.989 81 C HN 0.425 nan 8.230 nan 0.000 0.491 82 F N 1.047 120.978 119.950 -0.032 0.000 2.456 82 F HA -0.030 4.497 4.527 -0.001 0.000 0.298 82 F C 2.348 178.121 175.800 -0.046 0.000 1.104 82 F CA 1.196 59.162 58.000 -0.057 0.000 1.435 82 F CB -0.425 38.526 39.000 -0.081 0.000 1.078 82 F HN 0.342 nan 8.300 nan 0.000 0.546 83 E N -0.376 119.892 120.200 0.113 0.000 2.107 83 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 83 E C 2.193 178.804 176.600 0.017 0.000 0.982 83 E CA 1.040 57.476 56.400 0.060 0.000 0.809 83 E CB -0.130 29.598 29.700 0.046 0.000 0.756 83 E HN 0.410 nan 8.360 nan 0.000 0.459 84 M N 0.437 120.029 119.600 -0.013 0.000 2.132 84 M HA -0.145 4.334 4.480 -0.001 0.000 0.263 84 M C 2.274 178.545 176.300 -0.048 0.000 1.065 84 M CA 1.285 56.562 55.300 -0.037 0.000 1.122 84 M CB -0.216 32.345 32.600 -0.065 0.000 1.365 84 M HN 0.111 nan 8.290 nan 0.000 0.411 85 L N -0.145 121.028 121.223 -0.085 0.000 2.083 85 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 85 L C 2.817 179.673 176.870 -0.024 0.000 1.083 85 L CA 1.095 55.882 54.840 -0.089 0.000 0.752 85 L CB -0.830 41.122 42.059 -0.178 0.000 0.899 85 L HN 0.307 nan 8.230 nan 0.000 0.433 86 A N 0.086 122.910 122.820 0.005 0.000 1.898 86 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 86 A C 2.236 179.825 177.584 0.008 0.000 1.181 86 A CA 1.358 53.406 52.037 0.019 0.000 0.620 86 A CB -0.627 18.392 19.000 0.032 0.000 0.819 86 A HN 0.347 nan 8.150 nan 0.000 0.442 87 L N -0.576 120.649 121.223 0.004 0.000 2.056 87 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 87 L C 2.484 179.362 176.870 0.012 0.000 1.078 87 L CA 1.235 56.076 54.840 0.001 0.000 0.749 87 L CB -0.552 41.506 42.059 -0.002 0.000 0.901 87 L HN 0.365 nan 8.230 nan 0.000 0.433 88 I N -0.261 120.324 120.570 0.025 0.000 2.226 88 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 88 I C 2.761 178.946 176.117 0.113 0.000 1.100 88 I CA 1.023 62.375 61.300 0.087 0.000 1.374 88 I CB -0.259 37.760 38.000 0.031 0.000 1.057 88 I HN 0.231 nan 8.210 nan 0.000 0.413 89 R N 1.413 121.939 120.500 0.044 0.000 2.148 89 R HA -0.159 4.180 4.340 -0.001 0.000 0.223 89 R C 1.981 178.289 176.300 0.013 0.000 1.088 89 R CA 1.418 57.538 56.100 0.033 0.000 0.985 89 R CB -0.453 29.854 30.300 0.013 0.000 0.880 89 R HN 0.415 nan 8.270 nan 0.000 0.451 90 E N -0.034 120.164 120.200 -0.004 0.000 2.274 90 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 90 E C 1.001 177.556 176.600 -0.075 0.000 0.996 90 E CA 0.918 57.301 56.400 -0.029 0.000 0.840 90 E CB 0.197 29.883 29.700 -0.024 0.000 0.772 90 E HN 0.317 nan 8.360 nan 0.000 0.491 91 K N -0.832 119.493 120.400 -0.124 0.000 2.308 91 K HA 0.087 4.406 4.320 -0.001 0.000 0.197 91 K C 0.048 176.330 176.600 -0.530 0.000 1.049 91 K CA 0.366 56.456 56.287 -0.329 0.000 0.991 91 K CB 0.524 32.778 32.500 -0.411 0.000 0.836 91 K HN 0.096 nan 8.250 nan 0.000 0.500 92 H N 0.725 119.775 119.070 -0.034 0.000 2.675 92 H HA 0.135 4.690 4.556 -0.001 0.000 0.258 92 H C -2.152 173.150 175.328 -0.044 0.000 1.271 92 H CA -1.780 54.243 56.048 -0.040 0.000 1.462 92 H CB 1.265 30.998 29.762 -0.049 0.000 1.467 92 H HN 0.017 nan 8.280 nan 0.000 0.501 93 P HA -0.114 nan 4.420 nan 0.000 0.223 93 P C 1.306 178.603 177.300 -0.004 0.000 1.151 93 P CA 1.125 64.229 63.100 0.006 0.000 0.787 93 P CB 0.315 32.010 31.700 -0.009 0.000 0.788 94 T N -4.216 110.336 114.554 -0.003 0.000 2.990 94 T HA 0.177 4.527 4.350 -0.001 0.000 0.250 94 T C 0.951 175.605 174.700 -0.076 0.000 1.041 94 T CA -0.368 61.711 62.100 -0.035 0.000 1.010 94 T CB -0.598 68.252 68.868 -0.029 0.000 1.003 94 T HN -0.022 nan 8.240 nan 0.000 0.499 95 I N 3.686 124.217 120.570 -0.066 0.000 2.683 95 I HA 0.238 4.407 4.170 -0.001 0.000 0.286 95 I C -2.582 173.414 176.117 -0.201 0.000 1.175 95 I CA -2.427 58.794 61.300 -0.132 0.000 1.429 95 I CB 1.146 39.065 38.000 -0.135 0.000 1.371 95 I HN 0.020 nan 8.210 nan 0.000 0.569 96 P HA 0.292 nan 4.420 nan 0.000 0.281 96 P C -1.054 176.040 177.300 -0.344 0.000 1.252 96 P CA 0.091 62.876 63.100 -0.526 0.000 0.778 96 P CB 0.566 31.662 31.700 -1.007 0.000 0.895 97 I N 2.759 123.192 120.570 -0.228 0.000 2.389 97 I HA 0.517 4.686 4.170 -0.001 0.000 0.288 97 I C 0.676 176.844 176.117 0.085 0.000 0.999 97 I CA -0.355 60.903 61.300 -0.070 0.000 1.129 97 I CB 1.965 39.928 38.000 -0.062 0.000 1.288 97 I HN 0.341 nan 8.210 nan 0.000 0.444 98 G N 6.976 115.881 108.800 0.176 0.000 2.461 98 G HA2 0.731 4.691 3.960 -0.001 0.000 0.323 98 G HA3 0.731 4.691 3.960 -0.001 0.000 0.323 98 G C -0.946 174.074 174.900 0.200 0.000 1.229 98 G CA -0.529 44.758 45.100 0.312 0.000 0.941 98 G HN 0.400 nan 8.290 nan 0.000 0.477 99 L N 1.513 122.845 121.223 0.181 0.000 2.325 99 L HA 0.542 4.882 4.340 -0.001 0.000 0.278 99 L C -0.351 176.610 176.870 0.151 0.000 1.023 99 L CA -0.884 54.033 54.840 0.129 0.000 0.811 99 L CB 2.183 44.299 42.059 0.095 0.000 1.249 99 L HN 0.310 nan 8.230 nan 0.000 0.431 100 L N 4.286 125.605 121.223 0.161 0.000 2.295 100 L HA 0.482 4.821 4.340 -0.001 0.000 0.281 100 L C -0.646 176.218 176.870 -0.010 0.000 1.018 100 L CA -0.236 54.659 54.840 0.092 0.000 0.841 100 L CB 0.745 42.931 42.059 0.212 0.000 1.218 100 L HN 0.582 nan 8.230 nan 0.000 0.424 101 M N 3.326 122.841 119.600 -0.142 0.000 2.724 101 M HA 0.402 4.882 4.480 -0.001 0.000 0.310 101 M C -1.162 174.856 176.300 -0.471 0.000 1.217 101 M CA -0.499 54.680 55.300 -0.203 0.000 0.894 101 M CB 1.742 34.241 32.600 -0.169 0.000 1.719 101 M HN 0.279 nan 8.290 nan 0.000 0.479 102 Y N -0.466 119.657 120.300 -0.294 0.000 2.342 102 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 102 Y C 1.285 176.897 175.900 -0.481 0.000 1.067 102 Y CA -0.038 57.794 58.100 -0.446 0.000 1.128 102 Y CB 1.591 39.579 38.460 -0.786 0.000 1.200 102 Y HN 0.892 nan 8.280 nan 0.000 0.464 103 A N 2.674 125.339 122.820 -0.257 0.000 1.915 103 A HA -0.309 4.010 4.320 -0.001 0.000 0.220 103 A C 2.141 179.689 177.584 -0.061 0.000 1.198 103 A CA 2.460 54.385 52.037 -0.186 0.000 0.647 103 A CB -0.778 18.121 19.000 -0.169 0.000 0.825 103 A HN 0.962 nan 8.150 nan 0.000 0.456 104 N N -0.736 117.893 118.700 -0.119 0.000 2.149 104 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 104 N C 1.557 177.095 175.510 0.048 0.000 1.019 104 N CA 1.439 54.520 53.050 0.052 0.000 0.857 104 N CB -0.143 38.432 38.487 0.146 0.000 0.997 104 N HN 0.303 nan 8.380 nan 0.000 0.426 105 L N 0.809 121.955 121.223 -0.128 0.000 2.131 105 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 105 L C 2.206 178.973 176.870 -0.172 0.000 1.092 105 L CA 0.870 55.685 54.840 -0.041 0.000 0.759 105 L CB -0.732 41.310 42.059 -0.028 0.000 0.903 105 L HN 0.034 nan 8.230 nan 0.000 0.435 106 V N -1.733 117.949 119.914 -0.387 0.000 2.407 106 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 106 V C 2.152 178.179 176.094 -0.111 0.000 1.041 106 V CA 1.201 63.074 62.300 -0.712 0.000 1.040 106 V CB -0.563 30.920 31.823 -0.566 0.000 0.671 106 V HN 0.349 nan 8.190 nan 0.000 0.455 107 F N 1.757 121.671 119.950 -0.060 0.000 2.293 107 F HA -0.041 4.486 4.527 -0.001 0.000 0.297 107 F C 2.142 177.943 175.800 0.002 0.000 1.089 107 F CA 1.320 59.314 58.000 -0.010 0.000 1.377 107 F CB -0.405 38.629 39.000 0.058 0.000 1.051 107 F HN 0.210 nan 8.300 nan 0.000 0.511 108 N N 1.428 120.146 118.700 0.030 0.000 2.055 108 N HA -0.339 4.401 4.740 -0.001 0.000 0.200 108 N C 1.319 176.742 175.510 -0.144 0.000 1.037 108 N CA 2.883 55.914 53.050 -0.032 0.000 0.881 108 N CB -1.128 37.405 38.487 0.076 0.000 1.075 108 N HN 0.447 nan 8.380 nan 0.000 0.470 109 N N -1.107 117.543 118.700 -0.082 0.000 2.276 109 N HA 0.430 5.170 4.740 -0.001 0.000 0.212 109 N C 0.425 175.862 175.510 -0.121 0.000 1.127 109 N CA 0.568 53.566 53.050 -0.087 0.000 0.834 109 N CB -0.032 38.436 38.487 -0.032 0.000 1.014 109 N HN 0.754 nan 8.380 nan 0.000 0.491 110 G N -0.335 108.345 108.800 -0.200 0.000 3.367 110 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.686 110 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.686 110 G C 0.540 175.405 174.900 -0.058 0.000 1.146 110 G CA -0.225 44.767 45.100 -0.179 0.000 0.913 110 G HN 0.287 nan 8.290 nan 0.000 0.554 111 I N 0.957 121.493 120.570 -0.056 0.000 2.151 111 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 111 I C 2.445 178.695 176.117 0.223 0.000 1.080 111 I CA 2.165 63.504 61.300 0.065 0.000 1.339 111 I CB -0.173 37.763 38.000 -0.106 0.000 1.039 111 I HN 0.713 nan 8.210 nan 0.000 0.409 112 D N 0.698 121.171 120.400 0.121 0.000 2.117 112 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 112 D C 2.183 178.497 176.300 0.023 0.000 0.987 112 D CA 1.448 55.536 54.000 0.147 0.000 0.829 112 D CB 0.039 40.921 40.800 0.136 0.000 0.961 112 D HN 0.313 nan 8.370 nan 0.000 0.460 113 A N -0.453 122.368 122.820 0.001 0.000 1.940 113 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 113 A C 2.098 179.610 177.584 -0.120 0.000 1.176 113 A CA 1.115 53.108 52.037 -0.073 0.000 0.631 113 A CB -1.092 17.872 19.000 -0.061 0.000 0.814 113 A HN 0.435 nan 8.150 nan 0.000 0.446 114 F N -0.786 119.059 119.950 -0.174 0.000 2.102 114 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 114 F C 2.063 177.685 175.800 -0.296 0.000 1.105 114 F CA 1.824 59.673 58.000 -0.251 0.000 1.239 114 F CB -0.345 38.519 39.000 -0.227 0.000 0.991 114 F HN 0.298 nan 8.300 nan 0.000 0.474 115 Y N -0.068 120.221 120.300 -0.018 0.000 2.373 115 Y HA -0.020 4.530 4.550 -0.001 0.000 0.293 115 Y C 2.461 178.092 175.900 -0.448 0.000 1.129 115 Y CA 0.900 58.924 58.100 -0.126 0.000 1.226 115 Y CB -1.003 37.474 38.460 0.029 0.000 1.000 115 Y HN 0.163 nan 8.280 nan 0.000 0.549 116 A N 0.052 122.504 122.820 -0.613 0.000 1.930 116 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 116 A C 2.180 179.602 177.584 -0.270 0.000 1.175 116 A CA 1.714 53.404 52.037 -0.578 0.000 0.627 116 A CB -0.468 18.290 19.000 -0.403 0.000 0.815 116 A HN 0.331 nan 8.150 nan 0.000 0.443 117 R N -0.406 119.867 120.500 -0.379 0.000 2.090 117 R HA -0.074 4.266 4.340 -0.001 0.000 0.228 117 R C 1.976 178.100 176.300 -0.292 0.000 1.110 117 R CA 1.985 57.815 56.100 -0.451 0.000 0.973 117 R CB -1.271 28.505 30.300 -0.875 0.000 0.869 117 R HN 0.521 nan 8.270 nan 0.000 0.440 118 C N 0.462 119.605 119.300 -0.262 0.000 2.413 118 C HA -0.080 4.380 4.460 -0.001 0.000 0.276 118 C C 2.498 177.518 174.990 0.049 0.000 1.248 118 C CA 1.226 60.245 59.018 0.002 0.000 1.742 118 C CB -0.832 26.887 27.740 -0.036 0.000 2.017 118 C HN 0.675 nan 8.230 nan 0.000 0.481 119 E N 0.688 120.912 120.200 0.041 0.000 2.110 119 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 119 E C 2.443 179.075 176.600 0.054 0.000 0.988 119 E CA 1.750 58.202 56.400 0.087 0.000 0.804 119 E CB -0.211 29.579 29.700 0.150 0.000 0.745 119 E HN 0.691 nan 8.360 nan 0.000 0.458 120 Q N 0.293 120.102 119.800 0.016 0.000 2.170 120 Q HA -0.086 4.253 4.340 -0.001 0.000 0.203 120 Q C 2.220 178.235 176.000 0.024 0.000 0.976 120 Q CA 1.846 57.654 55.803 0.008 0.000 0.858 120 Q CB -0.960 27.758 28.738 -0.033 0.000 0.907 120 Q HN 0.424 nan 8.270 nan 0.000 0.433 121 V N -4.344 115.600 119.914 0.050 0.000 3.649 121 V HA 0.577 4.696 4.120 -0.001 0.000 0.275 121 V C 1.589 177.711 176.094 0.047 0.000 1.281 121 V CA 1.020 63.361 62.300 0.068 0.000 1.143 121 V CB -0.187 31.723 31.823 0.146 0.000 0.892 121 V HN 1.231 nan 8.190 nan 0.000 0.441 122 G N -0.123 108.704 108.800 0.046 0.000 2.134 122 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.209 122 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.209 122 G C -0.003 174.917 174.900 0.034 0.000 0.993 122 G CA -0.066 45.055 45.100 0.035 0.000 0.669 122 G HN 0.671 nan 8.290 nan 0.000 0.519 123 V N 1.004 120.950 119.914 0.052 0.000 2.715 123 V HA 0.248 4.368 4.120 -0.001 0.000 0.299 123 V C 1.185 177.341 176.094 0.103 0.000 1.054 123 V CA 0.706 63.042 62.300 0.061 0.000 1.077 123 V CB 1.387 33.250 31.823 0.066 0.000 0.972 123 V HN 0.322 nan 8.190 nan 0.000 0.484 124 D N 1.342 121.814 120.400 0.119 0.000 2.324 124 D HA 0.093 4.732 4.640 -0.001 0.000 0.212 124 D C 0.749 177.266 176.300 0.362 0.000 0.984 124 D CA 0.861 54.977 54.000 0.194 0.000 0.885 124 D CB 0.850 41.676 40.800 0.043 0.000 0.996 124 D HN 0.678 nan 8.370 nan 0.000 0.505 125 S N -0.570 115.358 115.700 0.381 0.000 2.607 125 S HA 0.631 5.101 4.470 -0.001 0.000 0.273 125 S C -1.058 173.701 174.600 0.264 0.000 1.148 125 S CA -0.744 57.657 58.200 0.335 0.000 0.833 125 S CB 2.629 66.040 63.200 0.352 0.000 1.130 125 S HN -0.165 nan 8.310 nan 0.000 0.470 126 V N 1.559 121.597 119.914 0.207 0.000 2.668 126 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 126 V C -1.117 174.997 176.094 0.033 0.000 1.071 126 V CA -0.622 61.788 62.300 0.184 0.000 0.894 126 V CB 1.687 33.702 31.823 0.320 0.000 1.008 126 V HN 0.937 nan 8.190 nan 0.000 0.425 127 L N 5.612 126.826 121.223 -0.015 0.000 2.325 127 L HA 0.699 5.038 4.340 -0.001 0.000 0.281 127 L C -1.050 175.693 176.870 -0.211 0.000 1.004 127 L CA -0.580 54.169 54.840 -0.153 0.000 0.823 127 L CB 1.760 43.764 42.059 -0.091 0.000 1.236 127 L HN 0.504 nan 8.230 nan 0.000 0.415 128 V N 5.773 125.499 119.914 -0.312 0.000 2.294 128 V HA 0.260 4.379 4.120 -0.001 0.000 0.272 128 V C 1.198 177.043 176.094 -0.415 0.000 1.027 128 V CA 0.063 62.128 62.300 -0.391 0.000 0.823 128 V CB 0.786 32.306 31.823 -0.506 0.000 1.030 128 V HN 1.003 nan 8.190 nan 0.000 0.457 129 A N 4.085 126.620 122.820 -0.474 0.000 1.958 129 A HA -0.189 4.131 4.320 -0.001 0.000 0.221 129 A C 1.503 178.918 177.584 -0.282 0.000 1.178 129 A CA 2.165 53.943 52.037 -0.431 0.000 0.642 129 A CB -0.230 18.394 19.000 -0.626 0.000 0.816 129 A HN 0.911 nan 8.150 nan 0.000 0.453 130 D N -1.175 119.074 120.400 -0.253 0.000 2.525 130 D HA 0.270 4.910 4.640 -0.001 0.000 0.229 130 D C -0.473 175.717 176.300 -0.183 0.000 1.202 130 D CA -0.191 53.733 54.000 -0.126 0.000 0.828 130 D CB -0.128 40.682 40.800 0.017 0.000 1.008 130 D HN 0.059 nan 8.370 nan 0.000 0.493 131 V N 2.773 122.523 119.914 -0.272 0.000 2.325 131 V HA 0.306 4.425 4.120 -0.001 0.000 0.280 131 V C -2.052 173.934 176.094 -0.179 0.000 1.016 131 V CA -1.285 60.832 62.300 -0.305 0.000 0.818 131 V CB 1.823 33.265 31.823 -0.635 0.000 1.019 131 V HN 0.121 nan 8.190 nan 0.000 0.434 132 P HA 0.168 nan 4.420 nan 0.000 0.275 132 P C 1.328 178.662 177.300 0.056 0.000 1.266 132 P CA -0.121 62.972 63.100 -0.012 0.000 0.793 132 P CB 1.425 33.115 31.700 -0.017 0.000 1.074 133 V N -1.372 118.608 119.914 0.109 0.000 2.469 133 V HA -0.261 3.858 4.120 -0.001 0.000 0.251 133 V C 1.969 178.075 176.094 0.020 0.000 1.064 133 V CA 2.044 64.401 62.300 0.095 0.000 1.066 133 V CB -1.729 30.092 31.823 -0.003 0.000 0.667 133 V HN 0.366 nan 8.190 nan 0.000 0.461 134 E N 0.625 120.835 120.200 0.015 0.000 2.209 134 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 134 E C 2.008 178.613 176.600 0.009 0.000 0.993 134 E CA 1.539 57.941 56.400 0.004 0.000 0.819 134 E CB -0.162 29.539 29.700 0.002 0.000 0.745 134 E HN 0.717 nan 8.360 nan 0.000 0.477 135 E N -0.852 119.360 120.200 0.020 0.000 2.538 135 E HA 0.085 4.434 4.350 -0.001 0.000 0.207 135 E C 1.269 177.945 176.600 0.127 0.000 1.002 135 E CA 0.289 56.719 56.400 0.050 0.000 0.952 135 E CB 0.733 30.447 29.700 0.024 0.000 1.031 135 E HN 0.218 nan 8.360 nan 0.000 0.476 136 S N 0.299 116.061 115.700 0.104 0.000 2.489 136 S HA 0.022 4.492 4.470 -0.001 0.000 0.228 136 S C 2.148 176.865 174.600 0.195 0.000 0.995 136 S CA 0.631 58.945 58.200 0.191 0.000 0.934 136 S CB 0.042 63.411 63.200 0.282 0.000 0.771 136 S HN 0.185 nan 8.310 nan 0.000 0.522 137 A N 4.112 126.964 122.820 0.053 0.000 1.873 137 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 137 A C 0.562 178.156 177.584 0.016 0.000 1.269 137 A CA 2.225 54.255 52.037 -0.012 0.000 0.671 137 A CB -2.125 16.857 19.000 -0.030 0.000 0.842 137 A HN 0.634 nan 8.150 nan 0.000 0.460 138 P HA -0.144 nan 4.420 nan 0.000 0.218 138 P C 1.198 178.396 177.300 -0.169 0.000 1.148 138 P CA 1.366 64.399 63.100 -0.112 0.000 0.822 138 P CB -0.252 31.327 31.700 -0.201 0.000 0.784 139 F N 1.411 121.356 119.950 -0.008 0.000 2.149 139 F HA -0.010 4.517 4.527 -0.001 0.000 0.294 139 F C 2.945 178.607 175.800 -0.229 0.000 1.095 139 F CA 1.215 59.197 58.000 -0.030 0.000 1.276 139 F CB -1.109 37.924 39.000 0.055 0.000 1.023 139 F HN -0.154 nan 8.300 nan 0.000 0.480 140 R N 0.759 121.312 120.500 0.088 0.000 2.096 140 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 140 R C 1.773 178.032 176.300 -0.068 0.000 1.127 140 R CA 1.775 57.886 56.100 0.018 0.000 0.968 140 R CB -0.890 29.503 30.300 0.154 0.000 0.861 140 R HN 0.329 nan 8.270 nan 0.000 0.440 141 Q N 0.662 120.421 119.800 -0.069 0.000 2.079 141 Q HA -0.035 4.304 4.340 -0.001 0.000 0.200 141 Q C 2.384 178.321 176.000 -0.104 0.000 0.974 141 Q CA 1.705 57.467 55.803 -0.068 0.000 0.840 141 Q CB -0.130 28.578 28.738 -0.051 0.000 0.898 141 Q HN 0.554 nan 8.270 nan 0.000 0.430 142 A N 1.072 123.786 122.820 -0.177 0.000 1.902 142 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 142 A C 2.281 179.726 177.584 -0.231 0.000 1.181 142 A CA 1.532 53.482 52.037 -0.145 0.000 0.623 142 A CB -0.847 18.066 19.000 -0.145 0.000 0.818 142 A HN 0.394 nan 8.150 nan 0.000 0.443 143 A N 0.052 122.463 122.820 -0.682 0.000 1.851 143 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 143 A C 2.163 179.723 177.584 -0.040 0.000 1.195 143 A CA 1.639 53.403 52.037 -0.455 0.000 0.622 143 A CB -0.800 17.968 19.000 -0.386 0.000 0.831 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -1.104 120.091 121.223 -0.046 0.000 2.079 144 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 144 L C 2.800 179.668 176.870 -0.004 0.000 1.081 144 L CA 1.460 56.306 54.840 0.010 0.000 0.752 144 L CB -0.505 41.561 42.059 0.012 0.000 0.896 144 L HN 0.351 nan 8.230 nan 0.000 0.433 145 R N -0.763 119.711 120.500 -0.043 0.000 2.152 145 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 145 R C 0.895 177.035 176.300 -0.267 0.000 1.117 145 R CA 1.001 57.010 56.100 -0.151 0.000 0.981 145 R CB -0.191 29.987 30.300 -0.204 0.000 0.870 145 R HN 0.484 nan 8.270 nan 0.000 0.451 146 H N -0.088 119.003 119.070 0.035 0.000 2.469 146 H HA 0.230 4.786 4.556 -0.001 0.000 0.286 146 H C -0.316 175.063 175.328 0.084 0.000 1.106 146 H CA -0.403 55.687 56.048 0.071 0.000 1.055 146 H CB 0.182 30.015 29.762 0.119 0.000 1.618 146 H HN 0.103 nan 8.280 nan 0.000 0.559 147 N N 0.923 119.700 118.700 0.128 0.000 2.721 147 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 147 N C -0.853 174.755 175.510 0.163 0.000 1.072 147 N CA 0.598 53.721 53.050 0.121 0.000 0.710 147 N CB -0.946 37.602 38.487 0.100 0.000 0.993 147 N HN 0.352 nan 8.380 nan 0.000 0.547 148 I N 0.345 121.031 120.570 0.193 0.000 2.377 148 I HA 0.401 4.570 4.170 -0.001 0.000 0.293 148 I C 0.884 177.116 176.117 0.190 0.000 0.987 148 I CA -1.213 60.229 61.300 0.237 0.000 1.185 148 I CB 1.453 39.674 38.000 0.369 0.000 1.341 148 I HN 0.076 nan 8.210 nan 0.000 0.455 149 A N 9.438 132.379 122.820 0.202 0.000 2.404 149 A HA 0.524 4.843 4.320 -0.001 0.000 0.273 149 A C -2.274 175.351 177.584 0.069 0.000 1.144 149 A CA -1.121 50.995 52.037 0.133 0.000 0.806 149 A CB -0.346 18.733 19.000 0.131 0.000 1.080 149 A HN 0.427 nan 8.150 nan 0.000 0.509 150 P HA 0.248 nan 4.420 nan 0.000 0.287 150 P C -0.685 176.434 177.300 -0.300 0.000 1.294 150 P CA -0.070 62.962 63.100 -0.113 0.000 0.776 150 P CB 0.964 32.630 31.700 -0.056 0.000 0.889 151 I N 4.829 125.135 120.570 -0.439 0.000 2.365 151 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 151 I C 0.443 176.172 176.117 -0.646 0.000 1.004 151 I CA -0.531 60.468 61.300 -0.503 0.000 1.311 151 I CB -0.281 37.424 38.000 -0.492 0.000 1.401 151 I HN 0.233 nan 8.210 nan 0.000 0.491 152 F N 5.518 125.386 119.950 -0.137 0.000 2.522 152 F HA 0.534 5.061 4.527 -0.001 0.000 0.324 152 F C 0.504 176.276 175.800 -0.047 0.000 1.077 152 F CA -0.678 57.274 58.000 -0.079 0.000 0.944 152 F CB 1.619 40.602 39.000 -0.029 0.000 1.175 152 F HN 0.188 nan 8.300 nan 0.000 0.468 153 I N 2.251 122.890 120.570 0.116 0.000 2.396 153 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 153 I C -0.541 175.621 176.117 0.075 0.000 0.999 153 I CA -0.478 60.860 61.300 0.063 0.000 1.310 153 I CB 1.232 39.166 38.000 -0.110 0.000 1.404 153 I HN 0.546 nan 8.210 nan 0.000 0.496 154 C N 9.787 129.137 119.300 0.082 0.000 2.206 154 C HA 0.495 4.955 4.460 -0.001 0.000 0.324 154 C C -1.996 173.005 174.990 0.018 0.000 1.120 154 C CA -2.026 57.019 59.018 0.044 0.000 1.546 154 C CB -0.132 27.635 27.740 0.044 0.000 2.023 154 C HN 0.509 nan 8.230 nan 0.000 0.448 155 P HA 0.265 nan 4.420 nan 0.000 0.274 155 P C -2.165 175.129 177.300 -0.010 0.000 1.237 155 P CA -1.058 62.023 63.100 -0.031 0.000 0.793 155 P CB 0.740 32.414 31.700 -0.043 0.000 0.977 156 P HA -0.114 nan 4.420 nan 0.000 0.225 156 P C 0.550 177.861 177.300 0.019 0.000 1.148 156 P CA 1.294 64.401 63.100 0.011 0.000 0.779 156 P CB -0.210 31.498 31.700 0.013 0.000 0.780 157 N N -0.455 118.251 118.700 0.010 0.000 2.320 157 N HA 0.194 4.934 4.740 -0.001 0.000 0.237 157 N C 0.082 175.601 175.510 0.015 0.000 1.129 157 N CA -0.652 52.407 53.050 0.015 0.000 0.854 157 N CB -0.493 37.999 38.487 0.009 0.000 1.083 157 N HN -0.088 nan 8.380 nan 0.000 0.504 158 A N 0.817 123.646 122.820 0.015 0.000 2.440 158 A HA 0.357 4.677 4.320 -0.001 0.000 0.251 158 A C 0.072 177.671 177.584 0.024 0.000 1.089 158 A CA -0.428 51.616 52.037 0.012 0.000 0.779 158 A CB 0.097 19.102 19.000 0.007 0.000 1.022 158 A HN 0.575 nan 8.150 nan 0.000 0.492 159 D N 0.970 121.380 120.400 0.016 0.000 2.478 159 D HA 0.235 4.874 4.640 -0.001 0.000 0.263 159 D C 0.475 176.787 176.300 0.020 0.000 1.153 159 D CA -0.413 53.602 54.000 0.025 0.000 1.038 159 D CB 0.306 41.114 40.800 0.012 0.000 1.120 159 D HN 0.412 nan 8.370 nan 0.000 0.564 160 D N -1.071 119.348 120.400 0.030 0.000 2.123 160 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 160 D C 1.094 177.352 176.300 -0.069 0.000 0.992 160 D CA 1.295 55.309 54.000 0.024 0.000 0.833 160 D CB 0.065 40.892 40.800 0.046 0.000 0.954 160 D HN 0.320 nan 8.370 nan 0.000 0.455 161 D N -0.305 120.052 120.400 -0.071 0.000 2.123 161 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 161 D C 2.056 178.281 176.300 -0.125 0.000 0.992 161 D CA 0.503 54.437 54.000 -0.110 0.000 0.833 161 D CB -0.283 40.474 40.800 -0.071 0.000 0.954 161 D HN 0.242 nan 8.370 nan 0.000 0.455 162 L N 0.723 121.899 121.223 -0.079 0.000 2.056 162 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 162 L C 2.083 178.897 176.870 -0.093 0.000 1.078 162 L CA 1.090 55.886 54.840 -0.073 0.000 0.749 162 L CB -0.556 41.483 42.059 -0.034 0.000 0.901 162 L HN -0.036 nan 8.230 nan 0.000 0.433 163 L N -0.177 121.007 121.223 -0.065 0.000 2.013 163 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 163 L C 2.790 179.579 176.870 -0.135 0.000 1.073 163 L CA 1.847 56.674 54.840 -0.021 0.000 0.753 163 L CB -1.276 40.858 42.059 0.126 0.000 0.890 163 L HN 0.369 nan 8.230 nan 0.000 0.432 164 R N -0.934 119.357 120.500 -0.348 0.000 2.081 164 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 164 R C 2.233 178.284 176.300 -0.415 0.000 1.131 164 R CA 1.219 57.004 56.100 -0.525 0.000 0.960 164 R CB -0.242 29.692 30.300 -0.611 0.000 0.856 164 R HN 0.527 nan 8.270 nan 0.000 0.436 165 Q N 0.061 119.639 119.800 -0.370 0.000 2.020 165 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 165 Q C 2.250 177.952 176.000 -0.497 0.000 0.982 165 Q CA 1.643 57.146 55.803 -0.500 0.000 0.838 165 Q CB -0.135 28.471 28.738 -0.220 0.000 0.899 165 Q HN 0.156 nan 8.270 nan 0.000 0.423 166 V N 1.123 120.866 119.914 -0.285 0.000 2.332 166 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 166 V C 2.274 178.272 176.094 -0.160 0.000 1.055 166 V CA 1.839 64.010 62.300 -0.217 0.000 1.038 166 V CB -1.029 30.758 31.823 -0.060 0.000 0.651 166 V HN 0.425 nan 8.190 nan 0.000 0.450 167 A N 0.641 123.368 122.820 -0.154 0.000 1.877 167 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 167 A C 2.529 180.036 177.584 -0.129 0.000 1.186 167 A CA 2.543 54.525 52.037 -0.091 0.000 0.620 167 A CB -0.696 18.285 19.000 -0.032 0.000 0.822 167 A HN 0.696 nan 8.150 nan 0.000 0.443 168 S N -1.908 113.631 115.700 -0.268 0.000 2.425 168 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 168 S C 1.845 176.340 174.600 -0.175 0.000 1.024 168 S CA 1.023 59.064 58.200 -0.265 0.000 0.951 168 S CB -0.648 62.311 63.200 -0.402 0.000 0.796 168 S HN 0.494 nan 8.310 nan 0.000 0.498 169 Y N 2.958 123.144 120.300 -0.190 0.000 2.286 169 Y HA 0.362 4.912 4.550 -0.000 0.000 0.293 169 Y C 1.967 177.903 175.900 0.061 0.000 1.124 169 Y CA -0.627 57.362 58.100 -0.184 0.000 1.178 169 Y CB -1.240 36.857 38.460 -0.605 0.000 1.010 169 Y HN 0.372 nan 8.280 nan 0.000 0.536 170 G N 0.446 109.381 108.800 0.224 0.000 2.594 170 G HA2 0.425 4.385 3.960 -0.001 0.000 0.243 170 G HA3 0.425 4.385 3.960 -0.001 0.000 0.243 170 G C -0.548 174.446 174.900 0.156 0.000 1.229 170 G CA -0.214 45.092 45.100 0.342 0.000 0.843 170 G HN 0.082 nan 8.290 nan 0.000 0.578 171 R N -1.164 119.390 120.500 0.091 0.000 2.799 171 R HA 0.648 4.988 4.340 -0.001 0.000 0.270 171 R C 0.894 177.164 176.300 -0.049 0.000 1.010 171 R CA 0.612 56.742 56.100 0.050 0.000 0.916 171 R CB 1.591 31.943 30.300 0.086 0.000 1.228 171 R HN 1.300 nan 8.270 nan 0.000 0.469 172 G N 0.478 109.277 108.800 -0.001 0.000 5.452 172 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.310 172 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.310 172 G C -0.723 174.152 174.900 -0.042 0.000 1.392 172 G CA 1.086 46.097 45.100 -0.148 0.000 0.942 172 G HN 0.951 nan 8.290 nan 0.000 0.776 173 Y N -1.473 118.694 120.300 -0.222 0.000 2.656 173 Y HA 0.737 5.287 4.550 -0.001 0.000 0.334 173 Y C -0.540 175.334 175.900 -0.042 0.000 1.179 173 Y CA -0.553 57.487 58.100 -0.100 0.000 1.050 173 Y CB 0.815 39.266 38.460 -0.015 0.000 1.308 173 Y HN 0.332 nan 8.280 nan 0.000 0.456 174 T N 2.569 117.177 114.554 0.091 0.000 2.771 174 T HA 0.215 4.565 4.350 -0.001 0.000 0.281 174 T C -1.609 173.228 174.700 0.229 0.000 0.982 174 T CA -0.333 61.805 62.100 0.063 0.000 0.978 174 T CB 0.278 69.175 68.868 0.048 0.000 0.930 174 T HN 0.572 nan 8.240 nan 0.000 0.447 175 Y N 4.265 124.622 120.300 0.095 0.000 2.539 175 Y HA 0.415 4.965 4.550 -0.001 0.000 0.352 175 Y C -0.388 175.549 175.900 0.060 0.000 1.004 175 Y CA -1.364 56.840 58.100 0.174 0.000 1.278 175 Y CB 0.153 38.688 38.460 0.126 0.000 1.136 175 Y HN 0.454 nan 8.280 nan 0.000 0.528 176 L N 7.623 128.907 121.223 0.102 0.000 2.268 176 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 176 L C -0.829 176.097 176.870 0.093 0.000 1.064 176 L CA -0.044 54.843 54.840 0.079 0.000 0.824 176 L CB 0.132 42.196 42.059 0.010 0.000 1.202 176 L HN 0.604 nan 8.230 nan 0.000 0.433 177 L N 4.175 125.459 121.223 0.103 0.000 2.453 177 L HA 0.089 4.429 4.340 -0.001 0.000 0.272 177 L C 1.312 178.188 176.870 0.010 0.000 1.182 177 L CA 0.099 54.938 54.840 -0.002 0.000 0.858 177 L CB 1.157 43.109 42.059 -0.178 0.000 1.120 177 L HN 0.813 nan 8.230 nan 0.000 0.474 178 S N 3.253 118.987 115.700 0.057 0.000 2.414 178 S HA 0.030 4.499 4.470 -0.001 0.000 0.227 178 S C 0.371 175.016 174.600 0.073 0.000 1.022 178 S CA 0.473 58.725 58.200 0.086 0.000 0.958 178 S CB 0.094 63.382 63.200 0.147 0.000 0.797 178 S HN 0.741 nan 8.310 nan 0.000 0.493 179 R N 0.244 120.786 120.500 0.070 0.000 2.756 179 R HA 0.545 4.884 4.340 -0.001 0.000 0.273 179 R C -0.806 175.518 176.300 0.041 0.000 1.030 179 R CA -0.777 55.365 56.100 0.070 0.000 0.887 179 R CB 0.542 30.912 30.300 0.116 0.000 1.274 179 R HN 0.100 nan 8.270 nan 0.000 0.461 180 S N -0.687 115.045 115.700 0.054 0.000 2.661 180 S HA 0.787 5.256 4.470 -0.001 0.000 0.265 180 S C 0.774 175.448 174.600 0.124 0.000 1.225 180 S CA 0.177 58.406 58.200 0.048 0.000 0.986 180 S CB 0.806 64.029 63.200 0.039 0.000 1.008 180 S HN 1.473 nan 8.310 nan 0.000 0.565 181 G N -1.067 107.809 108.800 0.126 0.000 2.627 181 G HA2 0.075 4.034 3.960 -0.001 0.000 0.214 181 G HA3 0.075 4.034 3.960 -0.001 0.000 0.214 181 G C -0.318 174.753 174.900 0.285 0.000 1.331 181 G CA -0.224 44.975 45.100 0.165 0.000 0.891 181 G HN 2.073 nan 8.290 nan 0.000 0.539 182 V N -2.510 117.526 119.914 0.203 0.000 3.177 182 V HA 0.926 5.046 4.120 -0.001 0.000 0.319 182 V C 1.213 177.210 176.094 -0.162 0.000 1.125 182 V CA 0.294 62.680 62.300 0.144 0.000 1.029 182 V CB 1.126 32.981 31.823 0.054 0.000 1.119 182 V HN 2.329 nan 8.190 nan 0.000 0.452 183 T N -0.853 113.370 114.554 -0.552 0.000 2.939 183 T HA 0.517 4.866 4.350 -0.001 0.000 0.319 183 T C 0.323 174.817 174.700 -0.344 0.000 1.082 183 T CA 0.420 62.034 62.100 -0.811 0.000 1.133 183 T CB 0.219 68.688 68.868 -0.665 0.000 1.019 183 T HN 2.335 nan 8.240 nan 0.000 0.548 184 G N 0.235 108.872 108.800 -0.273 0.000 2.219 184 G HA2 0.586 4.545 3.960 -0.001 0.000 0.304 184 G HA3 0.586 4.545 3.960 -0.001 0.000 0.304 184 G C 0.268 175.129 174.900 -0.065 0.000 1.712 184 G CA -0.179 44.849 45.100 -0.119 0.000 0.905 184 G HN 0.932 nan 8.290 nan 0.000 0.706 185 A N 1.194 123.992 122.820 -0.037 0.000 1.929 185 A HA 0.354 4.674 4.320 -0.001 0.000 0.216 185 A C 2.308 179.900 177.584 0.014 0.000 1.176 185 A CA 2.660 54.697 52.037 0.001 0.000 0.628 185 A CB -0.606 18.392 19.000 -0.003 0.000 0.816 185 A HN 1.619 nan 8.150 nan 0.000 0.444 186 E N 0.087 120.289 120.200 0.003 0.000 2.204 186 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 186 E C 0.976 177.589 176.600 0.022 0.000 0.990 186 E CA 0.940 57.347 56.400 0.012 0.000 0.821 186 E CB -0.599 29.104 29.700 0.005 0.000 0.750 186 E HN 0.531 nan 8.360 nan 0.000 0.477 187 N N 1.011 119.726 118.700 0.025 0.000 2.469 187 N HA 0.093 4.833 4.740 -0.001 0.000 0.239 187 N C -1.063 174.483 175.510 0.060 0.000 1.053 187 N CA -0.247 52.827 53.050 0.041 0.000 0.937 187 N CB 0.338 38.851 38.487 0.044 0.000 1.163 187 N HN 0.286 nan 8.380 nan 0.000 0.509 188 R N 1.747 122.283 120.500 0.059 0.000 2.265 188 R HA 0.375 4.715 4.340 -0.001 0.000 0.319 188 R C 0.913 177.256 176.300 0.071 0.000 1.006 188 R CA -0.783 55.358 56.100 0.069 0.000 0.880 188 R CB 1.044 31.380 30.300 0.059 0.000 1.077 188 R HN 0.428 nan 8.270 nan 0.000 0.454 194 H N -0.476 118.619 119.070 0.041 0.000 2.353 194 H HA -0.272 4.283 4.556 -0.001 0.000 0.298 194 H C 2.020 177.375 175.328 0.046 0.000 1.103 194 H CA 2.737 58.805 56.048 0.033 0.000 1.293 194 H CB -0.654 29.130 29.762 0.035 0.000 1.372 194 H HN 0.599 nan 8.280 nan 0.000 0.501 195 H N 0.583 119.644 119.070 -0.016 0.000 2.290 195 H HA -0.040 4.516 4.556 -0.001 0.000 0.298 195 H C 2.450 177.763 175.328 -0.026 0.000 1.087 195 H CA 1.895 57.930 56.048 -0.022 0.000 1.291 195 H CB -0.586 29.167 29.762 -0.014 0.000 1.369 195 H HN 0.477 nan 8.280 nan 0.000 0.492 196 L N -0.211 120.893 121.223 -0.199 0.000 2.042 196 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 196 L C 2.666 179.432 176.870 -0.172 0.000 1.076 196 L CA 1.536 56.238 54.840 -0.230 0.000 0.749 196 L CB -0.474 41.540 42.059 -0.076 0.000 0.893 196 L HN 0.347 nan 8.230 nan 0.000 0.432 197 I N 0.185 120.693 120.570 -0.102 0.000 2.264 197 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 197 I C 3.100 179.150 176.117 -0.112 0.000 1.111 197 I CA 1.674 62.924 61.300 -0.083 0.000 1.382 197 I CB -0.699 37.271 38.000 -0.050 0.000 1.060 197 I HN 0.381 nan 8.210 nan 0.000 0.418 198 E N 1.157 121.278 120.200 -0.131 0.000 2.072 198 E HA -0.248 4.102 4.350 -0.001 0.000 0.190 198 E C 2.089 178.555 176.600 -0.224 0.000 0.982 198 E CA 1.378 57.694 56.400 -0.140 0.000 0.803 198 E CB -0.417 29.229 29.700 -0.089 0.000 0.755 198 E HN 0.262 nan 8.360 nan 0.000 0.453 199 K N -0.078 120.135 120.400 -0.312 0.000 2.063 199 K HA 0.063 4.382 4.320 -0.001 0.000 0.208 199 K C 2.119 178.495 176.600 -0.373 0.000 1.048 199 K CA 1.007 57.043 56.287 -0.418 0.000 0.928 199 K CB -0.503 31.776 32.500 -0.369 0.000 0.713 199 K HN 0.419 nan 8.250 nan 0.000 0.442 200 L N 0.402 121.522 121.223 -0.172 0.000 2.046 200 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 200 L C 2.118 178.933 176.870 -0.092 0.000 1.077 200 L CA 1.521 56.323 54.840 -0.064 0.000 0.747 200 L CB -0.325 41.705 42.059 -0.048 0.000 0.896 200 L HN 0.153 nan 8.230 nan 0.000 0.432 201 K N -0.345 119.978 120.400 -0.130 0.000 2.148 201 K HA -0.221 4.099 4.320 -0.001 0.000 0.204 201 K C 1.992 178.508 176.600 -0.139 0.000 1.050 201 K CA 1.223 57.442 56.287 -0.113 0.000 0.942 201 K CB -0.128 32.309 32.500 -0.105 0.000 0.724 201 K HN 0.330 nan 8.250 nan 0.000 0.446 202 E N 0.353 120.403 120.200 -0.250 0.000 2.077 202 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 202 E C 0.875 177.334 176.600 -0.235 0.000 0.989 202 E CA 1.134 57.344 56.400 -0.315 0.000 0.800 202 E CB 0.073 29.447 29.700 -0.544 0.000 0.746 202 E HN 0.324 nan 8.360 nan 0.000 0.452 203 Y N -1.152 119.108 120.300 -0.066 0.000 2.462 203 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 203 Y C 0.834 176.692 175.900 -0.071 0.000 1.195 203 Y CA 0.890 58.947 58.100 -0.072 0.000 1.276 203 Y CB -1.133 37.273 38.460 -0.089 0.000 1.082 203 Y HN 0.318 nan 8.280 nan 0.000 0.514 204 H N -1.681 117.413 119.070 0.041 0.000 2.756 204 H HA 0.086 4.642 4.556 -0.001 0.000 0.315 204 H C 0.711 176.044 175.328 0.007 0.000 1.210 204 H CA -0.044 56.010 56.048 0.010 0.000 1.150 204 H CB -1.812 27.958 29.762 0.013 0.000 1.463 204 H HN 0.643 nan 8.280 nan 0.000 0.427 205 A N 0.406 123.229 122.820 0.005 0.000 2.322 205 A HA 0.896 5.215 4.320 -0.001 0.000 0.269 205 A C 1.418 178.985 177.584 -0.029 0.000 1.094 205 A CA 0.358 52.393 52.037 -0.004 0.000 0.807 205 A CB 0.091 19.094 19.000 0.005 0.000 1.047 205 A HN 2.497 nan 8.150 nan 0.000 0.487 206 A N 2.335 125.143 122.820 -0.021 0.000 2.507 206 A HA 0.471 4.790 4.320 -0.001 0.000 0.235 206 A C -2.184 175.335 177.584 -0.109 0.000 1.070 206 A CA -0.734 51.278 52.037 -0.042 0.000 0.768 206 A CB -0.909 18.082 19.000 -0.015 0.000 1.011 206 A HN 0.637 nan 8.150 nan 0.000 0.502 207 P HA 0.128 nan 4.420 nan 0.000 0.264 207 P C -0.457 176.693 177.300 -0.250 0.000 1.173 207 P CA 0.982 63.805 63.100 -0.462 0.000 0.761 207 P CB 0.401 31.322 31.700 -1.298 0.000 0.794 208 A N 4.185 126.900 122.820 -0.175 0.000 2.290 208 A HA 0.553 4.873 4.320 -0.001 0.000 0.310 208 A C -0.566 176.998 177.584 -0.034 0.000 1.202 208 A CA -0.491 51.518 52.037 -0.048 0.000 0.837 208 A CB 0.005 18.978 19.000 -0.044 0.000 1.139 208 A HN 0.491 nan 8.150 nan 0.000 0.509 209 L N 2.386 123.611 121.223 0.003 0.000 2.333 209 L HA 0.409 4.749 4.340 -0.001 0.000 0.280 209 L C 0.236 176.991 176.870 -0.191 0.000 1.004 209 L CA -0.389 54.394 54.840 -0.094 0.000 0.820 209 L CB 1.812 43.739 42.059 -0.220 0.000 1.247 209 L HN 0.870 nan 8.230 nan 0.000 0.416 210 Q N 1.631 121.348 119.800 -0.137 0.000 2.261 210 Q HA 0.604 4.943 4.340 -0.001 0.000 0.252 210 Q C -0.439 175.460 176.000 -0.168 0.000 0.915 210 Q CA -0.338 55.391 55.803 -0.123 0.000 0.915 210 Q CB 1.772 30.496 28.738 -0.023 0.000 1.204 210 Q HN 0.808 nan 8.270 nan 0.000 0.421 211 G N 1.959 110.684 108.800 -0.126 0.000 2.659 211 G HA2 0.687 4.646 3.960 -0.001 0.000 0.296 211 G HA3 0.687 4.646 3.960 -0.001 0.000 0.296 211 G C -1.629 173.578 174.900 0.512 0.000 1.369 211 G CA -0.459 44.702 45.100 0.102 0.000 0.937 211 G HN 0.597 nan 8.290 nan 0.000 0.485 212 F N -0.576 119.451 119.950 0.128 0.000 2.162 212 F HA 0.160 4.687 4.527 -0.001 0.000 0.528 212 F C 1.190 177.034 175.800 0.074 0.000 1.298 212 F CA 0.791 58.850 58.000 0.099 0.000 1.692 212 F CB -0.782 38.284 39.000 0.110 0.000 2.719 212 F HN 2.069 nan 8.300 nan 0.000 0.721 213 G N 2.039 110.912 108.800 0.122 0.000 2.205 213 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 213 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 213 G C 0.140 175.109 174.900 0.115 0.000 0.980 213 G CA -0.061 45.102 45.100 0.105 0.000 0.632 213 G HN 0.830 nan 8.290 nan 0.000 0.533 214 I N 2.656 123.308 120.570 0.138 0.000 2.483 214 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 214 I C 1.314 177.546 176.117 0.193 0.000 1.112 214 I CA 1.305 62.695 61.300 0.151 0.000 1.350 214 I CB 0.291 38.387 38.000 0.160 0.000 1.419 214 I HN 0.432 nan 8.210 nan 0.000 0.523 215 S N 2.635 118.448 115.700 0.189 0.000 2.960 215 S HA 0.230 4.700 4.470 -0.001 0.000 0.256 215 S C 0.246 175.033 174.600 0.311 0.000 1.017 215 S CA -0.411 57.948 58.200 0.265 0.000 1.144 215 S CB 0.201 63.491 63.200 0.151 0.000 1.109 215 S HN 0.594 nan 8.310 nan 0.000 0.638 216 S N 0.047 115.861 115.700 0.191 0.000 2.546 216 S HA 0.670 5.140 4.470 -0.001 0.000 0.274 216 S C -2.853 171.750 174.600 0.005 0.000 1.121 216 S CA -1.214 57.058 58.200 0.119 0.000 0.887 216 S CB 1.652 64.906 63.200 0.091 0.000 1.094 216 S HN -0.113 nan 8.310 nan 0.000 0.474 217 P HA -0.066 nan 4.420 nan 0.000 0.216 217 P C 1.865 179.129 177.300 -0.061 0.000 1.150 217 P CA 2.513 65.533 63.100 -0.132 0.000 0.843 217 P CB -0.171 31.442 31.700 -0.145 0.000 0.787 218 E N 0.301 120.487 120.200 -0.024 0.000 2.085 218 E HA -0.304 4.046 4.350 -0.001 0.000 0.194 218 E C 1.980 178.584 176.600 0.007 0.000 0.994 218 E CA 1.725 58.121 56.400 -0.006 0.000 0.801 218 E CB -1.728 27.976 29.700 0.007 0.000 0.743 218 E HN 0.453 nan 8.360 nan 0.000 0.453 219 Q N -0.428 119.386 119.800 0.022 0.000 2.167 219 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 219 Q C 2.516 178.539 176.000 0.038 0.000 0.970 219 Q CA 1.326 57.153 55.803 0.039 0.000 0.855 219 Q CB -0.082 28.695 28.738 0.065 0.000 0.911 219 Q HN 0.505 nan 8.270 nan 0.000 0.438 220 V N 0.214 120.141 119.914 0.022 0.000 2.270 220 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 220 V C 2.139 178.242 176.094 0.016 0.000 1.043 220 V CA 1.997 64.314 62.300 0.028 0.000 1.014 220 V CB -0.602 31.209 31.823 -0.021 0.000 0.645 220 V HN 0.291 nan 8.190 nan 0.000 0.447 221 S N 0.526 116.222 115.700 -0.006 0.000 2.370 221 S HA -0.219 4.251 4.470 -0.001 0.000 0.226 221 S C 2.230 176.834 174.600 0.007 0.000 1.033 221 S CA 1.506 59.704 58.200 -0.004 0.000 1.011 221 S CB -0.625 62.566 63.200 -0.014 0.000 0.852 221 S HN 0.652 nan 8.310 nan 0.000 0.457 222 A N 1.814 124.641 122.820 0.011 0.000 1.883 222 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 222 A C 2.408 180.002 177.584 0.018 0.000 1.186 222 A CA 1.887 53.933 52.037 0.015 0.000 0.624 222 A CB -1.256 17.756 19.000 0.020 0.000 0.822 222 A HN 0.538 nan 8.150 nan 0.000 0.444 223 A N -0.602 122.232 122.820 0.023 0.000 1.883 223 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 223 A C 2.254 179.848 177.584 0.016 0.000 1.186 223 A CA 1.968 54.018 52.037 0.022 0.000 0.624 223 A CB -1.066 17.951 19.000 0.029 0.000 0.822 223 A HN 0.451 nan 8.150 nan 0.000 0.444 224 V N -0.034 119.892 119.914 0.020 0.000 2.295 224 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 224 V C 3.299 179.399 176.094 0.010 0.000 1.049 224 V CA 2.619 64.930 62.300 0.018 0.000 1.024 224 V CB -1.599 30.238 31.823 0.024 0.000 0.648 224 V HN 0.739 nan 8.190 nan 0.000 0.447 225 R N 0.304 120.809 120.500 0.009 0.000 2.105 225 R HA -0.052 4.287 4.340 -0.001 0.000 0.239 225 R C 2.238 178.541 176.300 0.004 0.000 1.135 225 R CA 1.978 58.082 56.100 0.006 0.000 0.967 225 R CB -1.556 28.747 30.300 0.006 0.000 0.861 225 R HN 0.653 nan 8.270 nan 0.000 0.442 226 A N -1.483 121.340 122.820 0.006 0.000 2.168 226 A HA 0.393 4.713 4.320 -0.001 0.000 0.215 226 A C 2.145 179.726 177.584 -0.003 0.000 1.152 226 A CA 1.538 53.578 52.037 0.004 0.000 0.716 226 A CB -0.305 18.700 19.000 0.009 0.000 0.794 226 A HN 1.688 nan 8.150 nan 0.000 0.465 227 G N -2.530 106.266 108.800 -0.007 0.000 2.284 227 G HA2 0.187 4.146 3.960 -0.001 0.000 0.201 227 G HA3 0.187 4.146 3.960 -0.001 0.000 0.201 227 G C 0.466 175.351 174.900 -0.026 0.000 0.998 227 G CA 0.043 45.132 45.100 -0.018 0.000 0.651 227 G HN 1.490 nan 8.290 nan 0.000 0.489 228 A N 0.719 123.528 122.820 -0.019 0.000 2.498 228 A HA 0.701 5.021 4.320 -0.001 0.000 0.239 228 A C 1.695 179.269 177.584 -0.016 0.000 1.068 228 A CA 1.217 53.239 52.037 -0.025 0.000 0.766 228 A CB 0.595 19.588 19.000 -0.012 0.000 1.003 228 A HN 1.773 nan 8.150 nan 0.000 0.497 229 A N 1.830 124.624 122.820 -0.043 0.000 2.209 229 A HA 0.469 4.789 4.320 -0.001 0.000 0.212 229 A C 1.192 178.846 177.584 0.116 0.000 1.158 229 A CA 1.497 53.529 52.037 -0.009 0.000 0.742 229 A CB -0.597 18.269 19.000 -0.224 0.000 0.790 229 A HN 2.352 nan 8.150 nan 0.000 0.472 230 G N -3.193 105.652 108.800 0.074 0.000 2.315 230 G HA2 0.618 4.578 3.960 -0.001 0.000 0.294 230 G HA3 0.618 4.578 3.960 -0.001 0.000 0.294 230 G C -1.234 173.686 174.900 0.033 0.000 1.300 230 G CA -0.008 45.145 45.100 0.088 0.000 0.843 230 G HN 1.191 nan 8.290 nan 0.000 0.527 231 A N -0.858 121.987 122.820 0.042 0.000 2.498 231 A HA 0.887 5.206 4.320 -0.001 0.000 0.298 231 A C -1.014 176.540 177.584 -0.049 0.000 1.075 231 A CA -0.636 51.411 52.037 0.016 0.000 0.714 231 A CB 1.345 20.403 19.000 0.097 0.000 1.299 231 A HN 0.964 nan 8.150 nan 0.000 0.407 232 I N 0.815 121.333 120.570 -0.086 0.000 2.474 232 I HA 0.556 4.726 4.170 -0.001 0.000 0.294 232 I C 0.073 176.203 176.117 0.021 0.000 1.005 232 I CA -0.482 60.746 61.300 -0.119 0.000 1.113 232 I CB 2.194 40.108 38.000 -0.142 0.000 1.289 232 I HN 0.508 nan 8.210 nan 0.000 0.436 233 S N 3.061 118.779 115.700 0.030 0.000 2.647 233 S HA 0.695 5.165 4.470 -0.001 0.000 0.300 233 S C 0.191 174.912 174.600 0.200 0.000 1.129 233 S CA -0.297 58.016 58.200 0.189 0.000 1.029 233 S CB 1.422 64.877 63.200 0.425 0.000 1.007 233 S HN 0.865 nan 8.310 nan 0.000 0.484 234 G N 2.192 111.092 108.800 0.166 0.000 2.732 234 G HA2 0.089 4.049 3.960 -0.001 0.000 0.206 234 G HA3 0.089 4.049 3.960 -0.001 0.000 0.206 234 G C 1.299 176.307 174.900 0.180 0.000 1.253 234 G CA 0.405 45.651 45.100 0.243 0.000 0.796 234 G HN 0.639 nan 8.290 nan 0.000 0.616 235 S N 1.519 117.249 115.700 0.049 0.000 2.387 235 S HA -0.136 4.334 4.470 -0.001 0.000 0.230 235 S C 2.688 177.294 174.600 0.009 0.000 1.035 235 S CA 1.593 59.803 58.200 0.017 0.000 1.014 235 S CB -0.402 62.771 63.200 -0.045 0.000 0.836 235 S HN 0.604 nan 8.310 nan 0.000 0.466 236 A N 1.582 124.416 122.820 0.024 0.000 1.902 236 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 236 A C 2.020 179.487 177.584 -0.195 0.000 1.181 236 A CA 1.159 53.147 52.037 -0.082 0.000 0.623 236 A CB -0.540 18.480 19.000 0.033 0.000 0.818 236 A HN 0.415 nan 8.150 nan 0.000 0.443 237 I N -0.147 120.425 120.570 0.003 0.000 2.163 237 I HA -0.161 4.008 4.170 -0.001 0.000 0.240 237 I C 2.504 178.616 176.117 -0.007 0.000 1.081 237 I CA 1.194 62.514 61.300 0.034 0.000 1.353 237 I CB -1.359 36.751 38.000 0.184 0.000 1.054 237 I HN 0.139 nan 8.210 nan 0.000 0.407 238 V N 1.669 121.605 119.914 0.038 0.000 2.469 238 V HA -0.299 3.821 4.120 -0.001 0.000 0.251 238 V C 3.057 179.143 176.094 -0.014 0.000 1.064 238 V CA 2.432 64.749 62.300 0.028 0.000 1.066 238 V CB -1.462 30.406 31.823 0.075 0.000 0.667 238 V HN 0.579 nan 8.190 nan 0.000 0.461 239 K N 0.114 120.487 120.400 -0.045 0.000 2.148 239 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 239 K C 1.842 178.396 176.600 -0.077 0.000 1.050 239 K CA 1.825 58.074 56.287 -0.063 0.000 0.942 239 K CB -0.756 31.692 32.500 -0.086 0.000 0.724 239 K HN 0.589 nan 8.250 nan 0.000 0.446 240 I N 0.069 120.574 120.570 -0.107 0.000 2.546 240 I HA -0.117 4.052 4.170 -0.001 0.000 0.255 240 I C 2.345 178.433 176.117 -0.048 0.000 1.163 240 I CA 0.863 62.106 61.300 -0.096 0.000 1.457 240 I CB -0.186 37.739 38.000 -0.126 0.000 1.092 240 I HN 0.218 nan 8.210 nan 0.000 0.434 241 I N 1.315 121.864 120.570 -0.035 0.000 2.202 241 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 241 I C 2.687 178.794 176.117 -0.018 0.000 1.091 241 I CA 1.712 63.000 61.300 -0.020 0.000 1.368 241 I CB -0.358 37.633 38.000 -0.015 0.000 1.058 241 I HN 0.336 nan 8.210 nan 0.000 0.410 242 E N 2.410 122.599 120.200 -0.019 0.000 2.152 242 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 242 E C 1.947 178.538 176.600 -0.016 0.000 0.983 242 E CA 0.972 57.364 56.400 -0.014 0.000 0.818 242 E CB -0.307 29.386 29.700 -0.011 0.000 0.758 242 E HN 0.566 nan 8.360 nan 0.000 0.467 243 K N 0.091 120.477 120.400 -0.023 0.000 2.366 243 K HA 0.026 4.346 4.320 -0.001 0.000 0.198 243 K C 0.866 177.455 176.600 -0.017 0.000 1.044 243 K CA 0.844 57.118 56.287 -0.022 0.000 0.973 243 K CB 0.056 32.537 32.500 -0.032 0.000 0.767 243 K HN -0.002 nan 8.250 nan 0.000 0.475 244 N N 0.740 119.430 118.700 -0.016 0.000 2.338 244 N HA 0.071 4.811 4.740 -0.001 0.000 0.251 244 N C 0.527 176.033 175.510 -0.008 0.000 1.199 244 N CA -0.074 52.970 53.050 -0.011 0.000 0.879 244 N CB 0.704 39.185 38.487 -0.011 0.000 1.159 244 N HN 0.043 nan 8.380 nan 0.000 0.514 245 L N 1.362 122.581 121.223 -0.008 0.000 2.127 245 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 245 L C 2.273 179.141 176.870 -0.004 0.000 1.089 245 L CA 1.413 56.249 54.840 -0.006 0.000 0.757 245 L CB -0.582 41.474 42.059 -0.005 0.000 0.899 245 L HN 0.189 nan 8.230 nan 0.000 0.434 246 A N -1.748 121.070 122.820 -0.004 0.000 1.970 246 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 246 A C 1.307 178.890 177.584 -0.002 0.000 1.170 246 A CA 0.984 53.020 52.037 -0.002 0.000 0.645 246 A CB -0.392 18.607 19.000 -0.002 0.000 0.816 246 A HN 0.444 nan 8.150 nan 0.000 0.447 247 S N -1.129 114.570 115.700 -0.002 0.000 2.406 247 S HA 0.503 4.972 4.470 -0.001 0.000 0.224 247 S C -2.264 172.336 174.600 -0.001 0.000 1.426 247 S CA -1.232 56.967 58.200 -0.001 0.000 1.179 247 S CB 1.386 64.585 63.200 -0.001 0.000 1.042 247 S HN 0.026 nan 8.310 nan 0.000 0.479 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 1.949 179.251 177.300 0.002 0.000 1.150 248 P CA 2.220 65.320 63.100 -0.000 0.000 0.843 248 P CB -0.014 31.686 31.700 -0.000 0.000 0.787 249 K N 0.084 120.485 120.400 0.003 0.000 2.002 249 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 249 K C 2.195 178.799 176.600 0.007 0.000 1.048 249 K CA 2.122 58.412 56.287 0.005 0.000 0.930 249 K CB -1.976 30.527 32.500 0.004 0.000 0.714 249 K HN 0.146 nan 8.250 nan 0.000 0.438 250 Q N -0.476 119.327 119.800 0.005 0.000 2.291 250 Q HA 0.029 4.368 4.340 -0.001 0.000 0.205 250 Q C 2.013 178.017 176.000 0.007 0.000 0.970 250 Q CA 1.757 57.564 55.803 0.006 0.000 0.876 250 Q CB -0.228 28.511 28.738 0.003 0.000 0.935 250 Q HN 0.691 nan 8.270 nan 0.000 0.455 251 M N -0.885 118.717 119.600 0.004 0.000 2.059 251 M HA -0.168 4.312 4.480 -0.001 0.000 0.259 251 M C 1.565 177.872 176.300 0.013 0.000 1.072 251 M CA 1.558 56.861 55.300 0.004 0.000 1.117 251 M CB -0.098 32.502 32.600 -0.000 0.000 1.320 251 M HN 0.350 nan 8.290 nan 0.000 0.408 252 L N 0.153 121.384 121.223 0.015 0.000 2.046 252 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 252 L C 2.805 179.693 176.870 0.030 0.000 1.077 252 L CA 1.252 56.105 54.840 0.022 0.000 0.747 252 L CB -1.220 40.849 42.059 0.017 0.000 0.896 252 L HN 0.426 nan 8.230 nan 0.000 0.432 253 A N 0.433 123.268 122.820 0.024 0.000 1.883 253 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 253 A C 2.442 180.049 177.584 0.038 0.000 1.186 253 A CA 2.346 54.399 52.037 0.027 0.000 0.624 253 A CB -0.954 18.058 19.000 0.019 0.000 0.822 253 A HN 0.454 nan 8.150 nan 0.000 0.444 254 E N -0.173 120.048 120.200 0.035 0.000 2.110 254 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 254 E C 1.965 178.616 176.600 0.086 0.000 0.988 254 E CA 1.337 57.764 56.400 0.045 0.000 0.804 254 E CB -0.804 28.906 29.700 0.017 0.000 0.745 254 E HN 0.634 nan 8.360 nan 0.000 0.458 255 L N -0.632 120.639 121.223 0.080 0.000 2.027 255 L HA -0.107 4.233 4.340 -0.001 0.000 0.206 255 L C 3.016 179.977 176.870 0.151 0.000 1.074 255 L CA 1.776 56.693 54.840 0.129 0.000 0.745 255 L CB -0.285 41.827 42.059 0.088 0.000 0.898 255 L HN 0.334 nan 8.230 nan 0.000 0.433 256 R N -0.292 120.263 120.500 0.092 0.000 2.083 256 R HA -0.220 4.120 4.340 -0.001 0.000 0.237 256 R C 2.549 178.886 176.300 0.062 0.000 1.137 256 R CA 1.969 58.109 56.100 0.068 0.000 0.951 256 R CB -0.389 29.936 30.300 0.042 0.000 0.851 256 R HN 0.234 nan 8.270 nan 0.000 0.434 257 S N -0.282 115.461 115.700 0.071 0.000 2.365 257 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 257 S C 1.730 176.374 174.600 0.073 0.000 1.039 257 S CA 1.611 59.847 58.200 0.060 0.000 1.033 257 S CB -0.512 62.730 63.200 0.070 0.000 0.887 257 S HN 0.497 nan 8.310 nan 0.000 0.447 258 F N 1.921 121.859 119.950 -0.021 0.000 2.113 258 F HA -0.009 4.518 4.527 -0.000 0.000 0.297 258 F C 2.157 177.907 175.800 -0.084 0.000 1.103 258 F CA 1.497 59.475 58.000 -0.036 0.000 1.248 258 F CB -0.668 38.332 39.000 0.001 0.000 0.999 258 F HN 0.081 nan 8.300 nan 0.000 0.475 259 V N 0.434 120.314 119.914 -0.057 0.000 2.343 259 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 259 V C 2.669 178.571 176.094 -0.320 0.000 1.051 259 V CA 1.999 64.200 62.300 -0.166 0.000 1.036 259 V CB -1.235 30.670 31.823 0.137 0.000 0.654 259 V HN 0.577 nan 8.190 nan 0.000 0.451 260 S N 1.325 116.920 115.700 -0.175 0.000 2.370 260 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 260 S C 2.130 176.582 174.600 -0.247 0.000 1.033 260 S CA 1.469 59.573 58.200 -0.160 0.000 1.011 260 S CB -0.693 62.459 63.200 -0.081 0.000 0.852 260 S HN 0.587 nan 8.310 nan 0.000 0.457 261 A N 2.131 124.778 122.820 -0.288 0.000 1.902 261 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 261 A C 2.391 179.704 177.584 -0.452 0.000 1.181 261 A CA 1.756 53.611 52.037 -0.303 0.000 0.623 261 A CB -0.657 18.190 19.000 -0.256 0.000 0.818 261 A HN 0.498 nan 8.150 nan 0.000 0.443 262 M N -0.750 118.387 119.600 -0.771 0.000 2.132 262 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 262 M C 2.100 177.892 176.300 -0.848 0.000 1.065 262 M CA 1.859 56.555 55.300 -1.006 0.000 1.122 262 M CB -0.914 30.601 32.600 -1.809 0.000 1.365 262 M HN 0.434 nan 8.290 nan 0.000 0.411 263 K N 1.055 121.009 120.400 -0.743 0.000 2.025 263 K HA 0.024 4.343 4.320 -0.001 0.000 0.207 263 K C 1.875 178.364 176.600 -0.186 0.000 1.049 263 K CA 1.861 57.952 56.287 -0.327 0.000 0.933 263 K CB -0.701 31.713 32.500 -0.144 0.000 0.714 263 K HN 0.170 nan 8.250 nan 0.000 0.438 264 A N 0.755 123.461 122.820 -0.190 0.000 1.948 264 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 264 A C 2.341 179.860 177.584 -0.108 0.000 1.177 264 A CA 2.184 54.148 52.037 -0.121 0.000 0.636 264 A CB -1.115 17.816 19.000 -0.115 0.000 0.815 264 A HN 0.450 nan 8.150 nan 0.000 0.449 265 A N 0.039 122.769 122.820 -0.150 0.000 2.178 265 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 265 A C 2.223 179.765 177.584 -0.070 0.000 1.157 265 A CA 1.894 53.863 52.037 -0.112 0.000 0.689 265 A CB -0.685 18.228 19.000 -0.145 0.000 0.787 265 A HN 1.041 nan 8.150 nan 0.000 0.465 266 S N -1.371 114.292 115.700 -0.062 0.000 2.575 266 S HA 0.120 4.589 4.470 -0.001 0.000 0.215 266 S C 1.672 176.272 174.600 -0.000 0.000 0.966 266 S CA 0.057 58.252 58.200 -0.008 0.000 0.911 266 S CB -0.097 63.123 63.200 0.034 0.000 0.780 266 S HN 0.615 nan 8.310 nan 0.000 0.514 267 R N 1.275 121.765 120.500 -0.017 0.000 2.057 267 R HA 0.536 4.876 4.340 -0.001 0.000 0.224 267 R C 0.870 177.166 176.300 -0.006 0.000 1.136 267 R CA 1.067 57.162 56.100 -0.009 0.000 0.968 267 R CB -0.090 30.199 30.300 -0.018 0.000 0.863 267 R HN 0.508 nan 8.270 nan 0.000 0.433 268 A N 0.000 122.812 122.820 -0.013 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 nan 52.037 nan 0.000 0.836 268 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486