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 3gr9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MINYPLASST WDDLEYKAIQ SVLDSKMFTM GEYVKQYETQ FAKTFGSKYA DATA SEQUENCE VMVSSGSTAN LLMIAALFFT KKPRLKKGDE IIVPAVSWST TYYPLQQYGL DATA SEQUENCE RVKFVDIDIN TLNIDIESLK EAVTDSTKAI LTVNLLGNPN NFDEINKIIG DATA SEQUENCE GRDIILLEDN CESMGATFNN KCAGTFGLMG TFSSFYNXHI ATMEGGCIVT DATA SEQUENCE DDEEIYHILL CIRAHGWTRN LPKKNKVTGV KSDDQFEESF KFVLPGYNVR DATA SEQUENCE PLEMSGAIGI EQLKKLPRFI SVRRKNAEYF LDKFKDHPYL DVQQETGESS DATA SEQUENCE WFGFSFIIKK DSGVIRKQLV ENLNSAGIEC RPIVTGNFLK NTDVLKYFDY DATA SEQUENCE TVHNNVDNAE YLDKNGLFVG NHQIELFDEI DYLREVLK 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 I N 4.643 125.251 120.570 0.063 0.000 2.471 2 I HA 0.011 4.170 4.170 -0.019 0.000 0.294 2 I C 0.493 176.672 176.117 0.103 0.000 1.123 2 I CA 0.511 61.866 61.300 0.092 0.000 1.336 2 I CB 0.148 38.197 38.000 0.082 0.000 1.430 2 I HN 0.849 nan 8.210 nan 0.000 0.533 3 N N 4.995 123.783 118.700 0.146 0.000 2.173 3 N HA -0.126 4.603 4.740 -0.019 0.000 0.184 3 N C -0.223 175.423 175.510 0.226 0.000 1.025 3 N CA 1.063 54.199 53.050 0.144 0.000 0.852 3 N CB 0.152 38.733 38.487 0.156 0.000 0.998 3 N HN 0.474 nan 8.380 nan 0.000 0.427 4 Y N 1.727 122.114 120.300 0.145 0.000 2.488 4 Y HA 0.414 4.952 4.550 -0.019 0.000 0.330 4 Y C -2.813 173.179 175.900 0.153 0.000 1.013 4 Y CA -3.379 54.821 58.100 0.167 0.000 1.304 4 Y CB 0.804 39.385 38.460 0.202 0.000 1.098 4 Y HN 0.012 nan 8.280 nan 0.000 0.498 5 P HA 0.208 nan 4.420 nan 0.000 0.278 5 P C 0.447 177.958 177.300 0.352 0.000 1.258 5 P CA -0.292 62.959 63.100 0.252 0.000 0.811 5 P CB 2.170 33.919 31.700 0.081 0.000 1.063 6 L N -0.147 121.205 121.223 0.214 0.000 2.240 6 L HA 0.094 4.423 4.340 -0.019 0.000 0.211 6 L C 1.454 178.430 176.870 0.176 0.000 1.106 6 L CA 1.283 56.259 54.840 0.227 0.000 0.793 6 L CB -0.485 41.676 42.059 0.169 0.000 0.927 6 L HN 0.451 nan 8.230 nan 0.000 0.446 7 A N -1.530 121.258 122.820 -0.053 0.000 2.389 7 A HA 0.834 5.143 4.320 -0.019 0.000 0.293 7 A C -0.431 176.837 177.584 -0.527 0.000 1.186 7 A CA 0.142 51.991 52.037 -0.314 0.000 0.828 7 A CB 1.574 20.365 19.000 -0.348 0.000 1.369 7 A HN 0.043 nan 8.150 nan 0.000 0.446 8 S N -0.925 114.439 115.700 -0.561 0.000 2.595 8 S HA 0.576 5.035 4.470 -0.019 0.000 0.270 8 S C -0.689 173.677 174.600 -0.389 0.000 1.145 8 S CA 0.110 58.033 58.200 -0.463 0.000 0.825 8 S CB 0.814 63.663 63.200 -0.586 0.000 1.107 8 S HN 1.581 nan 8.310 nan 0.000 0.461 9 S N 0.395 115.944 115.700 -0.252 0.000 2.562 9 S HA 0.543 5.001 4.470 -0.019 0.000 0.275 9 S C 1.157 175.654 174.600 -0.172 0.000 1.281 9 S CA 0.205 58.285 58.200 -0.200 0.000 1.045 9 S CB 0.640 63.787 63.200 -0.090 0.000 0.962 9 S HN 1.177 nan 8.310 nan 0.000 0.503 10 T N 1.232 115.715 114.554 -0.118 0.000 3.105 10 T HA 0.278 4.617 4.350 -0.019 0.000 0.253 10 T C -0.036 174.889 174.700 0.375 0.000 1.047 10 T CA -0.487 61.590 62.100 -0.039 0.000 0.944 10 T CB -0.138 68.707 68.868 -0.039 0.000 1.016 10 T HN 0.447 nan 8.240 nan 0.000 0.544 11 W N 3.329 124.640 121.300 0.018 0.000 2.415 11 W HA 0.644 5.293 4.660 -0.019 0.000 0.355 11 W C -0.047 176.538 176.519 0.110 0.000 1.161 11 W CA -1.181 56.198 57.345 0.056 0.000 1.315 11 W CB 0.892 30.346 29.460 -0.011 0.000 1.261 11 W HN 0.321 nan 8.180 nan 0.000 0.636 12 D N -1.767 118.834 120.400 0.336 0.000 2.759 12 D HA 0.061 4.690 4.640 -0.019 0.000 0.321 12 D C 0.597 177.062 176.300 0.275 0.000 1.267 12 D CA -0.430 53.732 54.000 0.270 0.000 0.933 12 D CB 0.093 40.996 40.800 0.173 0.000 1.431 12 D HN 0.331 nan 8.370 nan 0.000 0.504 13 D N -0.129 120.403 120.400 0.220 0.000 2.280 13 D HA -0.195 4.434 4.640 -0.019 0.000 0.206 13 D C 1.774 178.142 176.300 0.115 0.000 0.988 13 D CA 0.702 54.824 54.000 0.204 0.000 0.886 13 D CB -0.023 40.837 40.800 0.100 0.000 0.914 13 D HN 0.317 nan 8.370 nan 0.000 0.473 14 L N 0.341 121.586 121.223 0.038 0.000 1.970 14 L HA -0.217 4.112 4.340 -0.019 0.000 0.212 14 L C 2.559 179.327 176.870 -0.170 0.000 1.071 14 L CA 1.989 56.801 54.840 -0.047 0.000 0.751 14 L CB -0.514 41.515 42.059 -0.050 0.000 0.889 14 L HN -0.009 nan 8.230 nan 0.000 0.432 15 E N -0.661 119.325 120.200 -0.358 0.000 2.118 15 E HA -0.242 4.096 4.350 -0.019 0.000 0.195 15 E C 1.934 178.127 176.600 -0.678 0.000 0.992 15 E CA 1.359 57.303 56.400 -0.760 0.000 0.804 15 E CB -0.439 28.293 29.700 -1.613 0.000 0.741 15 E HN 0.407 nan 8.360 nan 0.000 0.458 16 Y N 0.727 120.865 120.300 -0.271 0.000 2.224 16 Y HA -0.187 4.352 4.550 -0.018 0.000 0.289 16 Y C 2.268 178.103 175.900 -0.109 0.000 1.146 16 Y CA 1.395 59.422 58.100 -0.120 0.000 1.182 16 Y CB -0.227 38.228 38.460 -0.009 0.000 0.983 16 Y HN -0.080 nan 8.280 nan 0.000 0.524 17 K N 0.237 120.656 120.400 0.032 0.000 2.057 17 K HA -0.092 4.217 4.320 -0.019 0.000 0.206 17 K C 2.252 178.811 176.600 -0.069 0.000 1.050 17 K CA 1.186 57.472 56.287 -0.002 0.000 0.935 17 K CB -0.486 32.013 32.500 -0.001 0.000 0.715 17 K HN 0.184 nan 8.250 nan 0.000 0.439 18 A N 0.512 123.239 122.820 -0.155 0.000 1.978 18 A HA -0.134 4.175 4.320 -0.019 0.000 0.220 18 A C 2.147 179.571 177.584 -0.267 0.000 1.170 18 A CA 1.593 53.491 52.037 -0.232 0.000 0.636 18 A CB -0.646 18.171 19.000 -0.304 0.000 0.810 18 A HN 0.354 nan 8.150 nan 0.000 0.448 19 I N -1.237 119.204 120.570 -0.214 0.000 2.353 19 I HA -0.218 3.941 4.170 -0.019 0.000 0.248 19 I C 2.741 178.832 176.117 -0.044 0.000 1.119 19 I CA 1.195 62.413 61.300 -0.137 0.000 1.417 19 I CB -0.191 37.750 38.000 -0.098 0.000 1.078 19 I HN 0.275 nan 8.210 nan 0.000 0.421 20 Q N 0.899 120.688 119.800 -0.017 0.000 2.020 20 Q HA -0.164 4.165 4.340 -0.019 0.000 0.202 20 Q C 2.391 178.402 176.000 0.018 0.000 0.982 20 Q CA 2.125 57.942 55.803 0.023 0.000 0.838 20 Q CB -0.514 28.242 28.738 0.029 0.000 0.899 20 Q HN 0.379 nan 8.270 nan 0.000 0.423 21 S N -0.527 115.165 115.700 -0.013 0.000 2.392 21 S HA -0.162 4.297 4.470 -0.019 0.000 0.232 21 S C 1.964 176.585 174.600 0.033 0.000 1.041 21 S CA 1.442 59.651 58.200 0.014 0.000 1.026 21 S CB -0.432 62.763 63.200 -0.009 0.000 0.845 21 S HN 0.234 nan 8.310 nan 0.000 0.465 22 V N 1.829 121.714 119.914 -0.048 0.000 2.453 22 V HA -0.083 4.026 4.120 -0.019 0.000 0.247 22 V C 2.087 178.226 176.094 0.075 0.000 1.048 22 V CA 1.257 63.558 62.300 0.001 0.000 1.049 22 V CB -0.772 30.997 31.823 -0.089 0.000 0.672 22 V HN 0.421 nan 8.190 nan 0.000 0.457 23 L N 0.147 121.450 121.223 0.132 0.000 2.046 23 L HA -0.142 4.187 4.340 -0.019 0.000 0.208 23 L C 1.367 178.316 176.870 0.132 0.000 1.077 23 L CA 1.311 56.282 54.840 0.219 0.000 0.747 23 L CB -0.707 41.453 42.059 0.168 0.000 0.896 23 L HN 0.341 nan 8.230 nan 0.000 0.432 24 D N -1.142 119.304 120.400 0.076 0.000 2.504 24 D HA -0.022 4.607 4.640 -0.019 0.000 0.243 24 D C 1.413 177.729 176.300 0.026 0.000 1.203 24 D CA 0.383 54.414 54.000 0.052 0.000 0.847 24 D CB 0.455 41.283 40.800 0.047 0.000 0.973 24 D HN 0.128 nan 8.370 nan 0.000 0.490 25 S N 0.059 115.753 115.700 -0.010 0.000 2.648 25 S HA 0.002 4.461 4.470 -0.019 0.000 0.270 25 S C 0.340 174.839 174.600 -0.169 0.000 1.080 25 S CA -0.354 57.813 58.200 -0.055 0.000 1.159 25 S CB -0.046 63.141 63.200 -0.020 0.000 1.091 25 S HN 0.083 nan 8.310 nan 0.000 0.605 26 K N 0.240 120.503 120.400 -0.230 0.000 3.035 26 K HA -0.190 4.119 4.320 -0.019 0.000 0.262 26 K C -0.596 175.404 176.600 -1.000 0.000 1.024 26 K CA 1.005 57.047 56.287 -0.408 0.000 0.748 26 K CB -1.696 30.778 32.500 -0.043 0.000 1.247 26 K HN 0.412 nan 8.250 nan 0.000 0.482 27 M N 0.530 119.433 119.600 -1.161 0.000 2.007 27 M HA 0.357 4.825 4.480 -0.019 0.000 0.285 27 M C -0.491 175.424 176.300 -0.642 0.000 0.893 27 M CA -0.811 54.035 55.300 -0.756 0.000 0.925 27 M CB 0.812 33.234 32.600 -0.295 0.000 1.568 27 M HN 0.108 nan 8.290 nan 0.000 0.414 28 F N -1.021 118.971 119.950 0.069 0.000 2.505 28 F HA 0.307 4.823 4.527 -0.019 0.000 0.289 28 F C 1.285 177.127 175.800 0.070 0.000 1.101 28 F CA -0.170 57.868 58.000 0.064 0.000 1.446 28 F CB -0.486 38.544 39.000 0.049 0.000 1.123 28 F HN 0.267 nan 8.300 nan 0.000 0.564 29 T N 2.808 117.486 114.554 0.208 0.000 2.856 29 T HA 0.080 4.418 4.350 -0.019 0.000 0.306 29 T C 0.233 175.010 174.700 0.128 0.000 1.062 29 T CA -0.552 61.646 62.100 0.164 0.000 1.083 29 T CB 0.478 69.438 68.868 0.154 0.000 0.984 29 T HN 0.161 nan 8.240 nan 0.000 0.542 30 M N 2.818 122.494 119.600 0.127 0.000 2.366 30 M HA 0.143 4.612 4.480 -0.019 0.000 0.414 30 M C 0.541 176.902 176.300 0.102 0.000 1.578 30 M CA 0.925 56.294 55.300 0.115 0.000 0.892 30 M CB -0.710 31.959 32.600 0.116 0.000 2.082 30 M HN 0.805 nan 8.290 nan 0.000 0.498 31 G N 3.517 112.374 108.800 0.095 0.000 3.400 31 G HA2 0.174 4.123 3.960 -0.019 0.000 0.167 31 G HA3 0.174 4.123 3.960 -0.019 0.000 0.167 31 G C -0.002 174.920 174.900 0.038 0.000 1.196 31 G CA -0.282 44.853 45.100 0.059 0.000 1.174 31 G HN 0.549 nan 8.290 nan 0.000 0.681 32 E N 0.020 120.200 120.200 -0.034 0.000 2.072 32 E HA 0.026 4.365 4.350 -0.019 0.000 0.190 32 E C 2.114 178.656 176.600 -0.098 0.000 0.982 32 E CA 0.990 57.321 56.400 -0.114 0.000 0.803 32 E CB -0.379 29.175 29.700 -0.243 0.000 0.755 32 E HN 0.465 nan 8.360 nan 0.000 0.453 33 Y N 0.812 121.134 120.300 0.037 0.000 2.114 33 Y HA -0.200 4.339 4.550 -0.019 0.000 0.284 33 Y C 2.523 178.480 175.900 0.094 0.000 1.143 33 Y CA 0.879 59.008 58.100 0.048 0.000 1.135 33 Y CB -0.939 37.529 38.460 0.013 0.000 0.980 33 Y HN -0.166 nan 8.280 nan 0.000 0.499 34 V N 0.456 120.511 119.914 0.235 0.000 2.220 34 V HA -0.384 3.725 4.120 -0.019 0.000 0.250 34 V C 2.474 178.702 176.094 0.223 0.000 1.056 34 V CA 2.333 64.751 62.300 0.197 0.000 1.016 34 V CB -0.654 31.253 31.823 0.139 0.000 0.639 34 V HN 0.339 nan 8.190 nan 0.000 0.446 35 K N -0.460 120.029 120.400 0.149 0.000 2.113 35 K HA -0.297 4.012 4.320 -0.019 0.000 0.208 35 K C 2.306 178.981 176.600 0.125 0.000 1.047 35 K CA 2.297 58.660 56.287 0.128 0.000 0.928 35 K CB -0.146 32.404 32.500 0.083 0.000 0.716 35 K HN 0.667 nan 8.250 nan 0.000 0.446 36 Q N -0.614 119.259 119.800 0.121 0.000 2.123 36 Q HA -0.203 4.126 4.340 -0.019 0.000 0.199 36 Q C 1.982 178.078 176.000 0.160 0.000 0.966 36 Q CA 1.212 57.079 55.803 0.105 0.000 0.845 36 Q CB -0.290 28.497 28.738 0.083 0.000 0.907 36 Q HN 0.336 nan 8.270 nan 0.000 0.439 37 Y N 1.595 121.956 120.300 0.101 0.000 2.089 37 Y HA -0.219 4.322 4.550 -0.016 0.000 0.282 37 Y C 1.796 177.776 175.900 0.132 0.000 1.139 37 Y CA 2.313 60.485 58.100 0.121 0.000 1.123 37 Y CB -0.298 38.227 38.460 0.108 0.000 0.980 37 Y HN 0.228 nan 8.280 nan 0.000 0.493 38 E N -0.781 119.463 120.200 0.075 0.000 2.065 38 E HA -0.267 4.072 4.350 -0.019 0.000 0.201 38 E C 2.064 178.662 176.600 -0.003 0.000 1.016 38 E CA 2.352 58.747 56.400 -0.008 0.000 0.818 38 E CB -0.368 29.397 29.700 0.108 0.000 0.749 38 E HN 0.489 nan 8.360 nan 0.000 0.453 39 T N 1.041 115.611 114.554 0.028 0.000 2.665 39 T HA -0.198 4.141 4.350 -0.019 0.000 0.268 39 T C 1.819 176.510 174.700 -0.014 0.000 1.035 39 T CA 1.219 63.326 62.100 0.013 0.000 1.151 39 T CB -0.166 68.717 68.868 0.024 0.000 0.862 39 T HN 0.083 nan 8.240 nan 0.000 0.438 40 Q N -0.233 119.552 119.800 -0.024 0.000 2.119 40 Q HA 0.056 4.385 4.340 -0.019 0.000 0.201 40 Q C 2.025 177.993 176.000 -0.052 0.000 0.972 40 Q CA 1.049 56.826 55.803 -0.042 0.000 0.847 40 Q CB -0.561 28.163 28.738 -0.023 0.000 0.903 40 Q HN 0.572 nan 8.270 nan 0.000 0.433 41 F N 0.883 120.665 119.950 -0.280 0.000 2.084 41 F HA -0.161 4.356 4.527 -0.018 0.000 0.296 41 F C 2.163 177.951 175.800 -0.019 0.000 1.111 41 F CA 1.504 59.359 58.000 -0.241 0.000 1.224 41 F CB -0.221 38.425 39.000 -0.590 0.000 0.991 41 F HN 0.062 nan 8.300 nan 0.000 0.471 42 A N -0.133 122.768 122.820 0.135 0.000 1.933 42 A HA -0.208 4.101 4.320 -0.019 0.000 0.218 42 A C 2.218 179.795 177.584 -0.012 0.000 1.175 42 A CA 1.794 53.868 52.037 0.061 0.000 0.628 42 A CB -0.790 18.211 19.000 0.002 0.000 0.814 42 A HN 0.471 nan 8.150 nan 0.000 0.444 43 K N -0.818 119.557 120.400 -0.042 0.000 1.985 43 K HA -0.137 4.172 4.320 -0.019 0.000 0.210 43 K C 2.073 178.598 176.600 -0.125 0.000 1.047 43 K CA 1.942 58.179 56.287 -0.083 0.000 0.932 43 K CB -0.474 31.979 32.500 -0.079 0.000 0.716 43 K HN 0.375 nan 8.250 nan 0.000 0.439 44 T N 0.634 115.089 114.554 -0.166 0.000 2.665 44 T HA -0.157 4.182 4.350 -0.019 0.000 0.268 44 T C 1.476 175.838 174.700 -0.563 0.000 1.035 44 T CA 1.878 63.743 62.100 -0.393 0.000 1.151 44 T CB -0.322 68.205 68.868 -0.569 0.000 0.862 44 T HN 0.197 nan 8.240 nan 0.000 0.438 45 F N 0.597 120.342 119.950 -0.341 0.000 2.558 45 F HA 0.323 4.838 4.527 -0.021 0.000 0.298 45 F C 2.018 177.718 175.800 -0.166 0.000 1.119 45 F CA 0.297 58.136 58.000 -0.268 0.000 1.451 45 F CB -0.476 38.295 39.000 -0.383 0.000 1.091 45 F HN 0.332 nan 8.300 nan 0.000 0.563 46 G N 0.625 109.404 108.800 -0.035 0.000 2.140 46 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.211 46 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.211 46 G C 0.115 174.972 174.900 -0.072 0.000 1.013 46 G CA 0.123 45.180 45.100 -0.071 0.000 0.705 46 G HN 0.588 nan 8.290 nan 0.000 0.508 47 S N -1.519 114.149 115.700 -0.054 0.000 2.689 47 S HA 0.744 5.203 4.470 -0.019 0.000 0.306 47 S C 1.113 175.598 174.600 -0.192 0.000 1.104 47 S CA -0.106 58.042 58.200 -0.088 0.000 0.973 47 S CB 2.213 65.405 63.200 -0.013 0.000 1.121 47 S HN 0.154 nan 8.310 nan 0.000 0.523 48 K N -0.612 119.596 120.400 -0.320 0.000 2.057 48 K HA 0.054 4.362 4.320 -0.019 0.000 0.206 48 K C -0.512 175.581 176.600 -0.844 0.000 1.050 48 K CA 1.376 57.250 56.287 -0.689 0.000 0.935 48 K CB -0.137 31.715 32.500 -1.081 0.000 0.715 48 K HN 0.627 nan 8.250 nan 0.000 0.439 49 Y N -1.244 118.919 120.300 -0.227 0.000 2.545 49 Y HA 0.581 5.122 4.550 -0.014 0.000 0.348 49 Y C -0.647 175.159 175.900 -0.156 0.000 1.002 49 Y CA -1.488 56.385 58.100 -0.379 0.000 1.039 49 Y CB 2.199 40.217 38.460 -0.735 0.000 1.271 49 Y HN -0.137 nan 8.280 nan 0.000 0.467 50 A N 1.137 124.006 122.820 0.083 0.000 2.459 50 A HA 0.774 5.083 4.320 -0.019 0.000 0.296 50 A C -2.034 175.632 177.584 0.137 0.000 1.039 50 A CA -0.677 51.418 52.037 0.097 0.000 0.698 50 A CB 1.150 20.188 19.000 0.063 0.000 1.261 50 A HN 0.476 nan 8.150 nan 0.000 0.405 51 V N 3.672 123.647 119.914 0.102 0.000 2.409 51 V HA 0.424 4.533 4.120 -0.019 0.000 0.291 51 V C 0.235 176.326 176.094 -0.006 0.000 1.020 51 V CA -0.354 62.011 62.300 0.109 0.000 0.848 51 V CB 1.563 33.475 31.823 0.148 0.000 0.990 51 V HN 0.979 nan 8.190 nan 0.000 0.430 52 M N 6.155 125.771 119.600 0.027 0.000 2.211 52 M HA 0.578 5.047 4.480 -0.019 0.000 0.356 52 M C -0.441 175.868 176.300 0.014 0.000 1.216 52 M CA -0.011 55.298 55.300 0.015 0.000 1.134 52 M CB 1.218 33.887 32.600 0.114 0.000 1.564 52 M HN 0.690 nan 8.290 nan 0.000 0.463 53 V N 1.137 121.048 119.914 -0.004 0.000 3.119 53 V HA 0.569 4.678 4.120 -0.019 0.000 0.311 53 V C 0.683 176.777 176.094 0.000 0.000 1.259 53 V CA 0.024 62.323 62.300 -0.001 0.000 1.067 53 V CB 0.954 32.772 31.823 -0.009 0.000 1.123 53 V HN 0.939 nan 8.190 nan 0.000 0.463 54 S N 0.185 115.881 115.700 -0.007 0.000 2.399 54 S HA 0.067 4.526 4.470 -0.019 0.000 0.231 54 S C 0.798 175.407 174.600 0.014 0.000 1.022 54 S CA 1.003 59.204 58.200 0.001 0.000 0.983 54 S CB -0.729 62.463 63.200 -0.013 0.000 0.803 54 S HN 2.306 nan 8.310 nan 0.000 0.480 55 S N -2.413 113.291 115.700 0.006 0.000 2.615 55 S HA 0.627 5.086 4.470 -0.019 0.000 0.268 55 S C 0.790 175.394 174.600 0.007 0.000 1.146 55 S CA -0.492 57.718 58.200 0.017 0.000 0.818 55 S CB 0.637 63.831 63.200 -0.009 0.000 1.111 55 S HN 0.349 nan 8.310 nan 0.000 0.465 56 G N 1.025 109.831 108.800 0.010 0.000 2.448 56 G HA2 -0.043 3.906 3.960 -0.019 0.000 0.219 56 G HA3 -0.043 3.906 3.960 -0.019 0.000 0.219 56 G C 1.190 176.075 174.900 -0.024 0.000 1.127 56 G CA 1.104 46.205 45.100 0.002 0.000 0.766 56 G HN 0.787 nan 8.290 nan 0.000 0.552 57 S N 0.903 116.586 115.700 -0.028 0.000 2.356 57 S HA -0.175 4.284 4.470 -0.019 0.000 0.223 57 S C 2.703 177.281 174.600 -0.036 0.000 1.032 57 S CA 1.969 60.162 58.200 -0.010 0.000 1.005 57 S CB -0.730 62.487 63.200 0.028 0.000 0.867 57 S HN 0.676 nan 8.310 nan 0.000 0.449 58 T N 1.774 116.298 114.554 -0.051 0.000 2.788 58 T HA -0.018 4.321 4.350 -0.019 0.000 0.268 58 T C 2.001 176.659 174.700 -0.070 0.000 1.044 58 T CA 1.097 63.143 62.100 -0.090 0.000 1.139 58 T CB -0.723 68.088 68.868 -0.095 0.000 0.867 58 T HN 0.389 nan 8.240 nan 0.000 0.454 59 A N 3.124 125.922 122.820 -0.037 0.000 1.873 59 A HA -0.240 4.069 4.320 -0.019 0.000 0.218 59 A C 2.402 179.967 177.584 -0.031 0.000 1.193 59 A CA 2.023 54.049 52.037 -0.018 0.000 0.629 59 A CB -0.948 18.055 19.000 0.005 0.000 0.826 59 A HN 0.500 nan 8.150 nan 0.000 0.447 60 N N -0.385 118.287 118.700 -0.047 0.000 2.120 60 N HA -0.121 4.608 4.740 -0.019 0.000 0.188 60 N C 1.573 177.041 175.510 -0.070 0.000 1.024 60 N CA 1.359 54.371 53.050 -0.063 0.000 0.852 60 N CB -0.669 37.772 38.487 -0.077 0.000 1.003 60 N HN 0.395 nan 8.380 nan 0.000 0.424 61 L N 0.794 121.972 121.223 -0.076 0.000 1.971 61 L HA -0.142 4.187 4.340 -0.019 0.000 0.215 61 L C 1.840 178.651 176.870 -0.097 0.000 1.072 61 L CA 1.558 56.338 54.840 -0.100 0.000 0.758 61 L CB -0.853 41.091 42.059 -0.192 0.000 0.889 61 L HN 0.052 nan 8.230 nan 0.000 0.433 62 L N -1.214 119.975 121.223 -0.057 0.000 2.141 62 L HA -0.154 4.175 4.340 -0.019 0.000 0.209 62 L C 2.515 179.386 176.870 0.002 0.000 1.094 62 L CA 2.064 56.918 54.840 0.023 0.000 0.763 62 L CB -0.882 41.204 42.059 0.045 0.000 0.908 62 L HN 0.503 nan 8.230 nan 0.000 0.437 63 M N -1.492 118.093 119.600 -0.024 0.000 2.117 63 M HA -0.219 4.250 4.480 -0.019 0.000 0.262 63 M C 1.922 178.188 176.300 -0.057 0.000 1.065 63 M CA 1.849 57.136 55.300 -0.021 0.000 1.114 63 M CB -0.044 32.540 32.600 -0.026 0.000 1.361 63 M HN 0.075 nan 8.290 nan 0.000 0.408 64 I N 1.255 121.753 120.570 -0.120 0.000 2.193 64 I HA -0.131 4.028 4.170 -0.019 0.000 0.240 64 I C 2.906 178.868 176.117 -0.258 0.000 1.084 64 I CA 1.445 62.644 61.300 -0.169 0.000 1.365 64 I CB -2.091 35.775 38.000 -0.225 0.000 1.064 64 I HN 0.439 nan 8.210 nan 0.000 0.410 65 A N 1.364 123.863 122.820 -0.536 0.000 1.881 65 A HA -0.314 3.995 4.320 -0.019 0.000 0.219 65 A C 2.595 180.024 177.584 -0.258 0.000 1.215 65 A CA 3.139 54.840 52.037 -0.561 0.000 0.648 65 A CB -1.246 17.745 19.000 -0.015 0.000 0.832 65 A HN 0.456 nan 8.150 nan 0.000 0.455 66 A N -0.280 122.540 122.820 0.001 0.000 1.915 66 A HA -0.228 4.081 4.320 -0.019 0.000 0.220 66 A C 2.121 179.694 177.584 -0.018 0.000 1.198 66 A CA 2.011 54.110 52.037 0.104 0.000 0.647 66 A CB -0.956 18.108 19.000 0.105 0.000 0.825 66 A HN 0.642 nan 8.150 nan 0.000 0.456 67 L N -2.420 118.767 121.223 -0.059 0.000 2.261 67 L HA -0.167 4.162 4.340 -0.019 0.000 0.216 67 L C 2.142 178.835 176.870 -0.295 0.000 1.114 67 L CA 0.984 55.734 54.840 -0.149 0.000 0.777 67 L CB -0.570 41.369 42.059 -0.200 0.000 0.910 67 L HN 0.356 nan 8.230 nan 0.000 0.440 68 F N -1.283 118.400 119.950 -0.444 0.000 2.615 68 F HA 0.003 4.519 4.527 -0.018 0.000 0.297 68 F C 1.489 177.066 175.800 -0.371 0.000 1.124 68 F CA 0.603 58.319 58.000 -0.473 0.000 1.451 68 F CB -0.080 38.528 39.000 -0.653 0.000 1.103 68 F HN -0.032 nan 8.300 nan 0.000 0.569 69 F N -0.617 119.442 119.950 0.181 0.000 2.695 69 F HA 0.169 4.684 4.527 -0.019 0.000 0.303 69 F C 1.210 177.049 175.800 0.064 0.000 1.091 69 F CA -0.932 57.137 58.000 0.115 0.000 1.300 69 F CB -1.717 37.347 39.000 0.107 0.000 1.071 69 F HN -0.294 nan 8.300 nan 0.000 0.578 70 T N -2.028 112.612 114.554 0.142 0.000 2.932 70 T HA 0.054 4.393 4.350 -0.019 0.000 0.312 70 T C 1.298 176.048 174.700 0.083 0.000 1.071 70 T CA -0.451 61.700 62.100 0.086 0.000 1.128 70 T CB 1.199 70.079 68.868 0.020 0.000 0.984 70 T HN 0.142 nan 8.240 nan 0.000 0.549 71 K N 0.294 120.734 120.400 0.067 0.000 2.152 71 K HA -0.043 4.266 4.320 -0.019 0.000 0.206 71 K C 0.880 177.505 176.600 0.041 0.000 1.048 71 K CA 1.080 57.402 56.287 0.059 0.000 0.933 71 K CB -0.015 32.513 32.500 0.047 0.000 0.721 71 K HN 0.301 nan 8.250 nan 0.000 0.447 72 K N 1.292 121.707 120.400 0.025 0.000 2.291 72 K HA 0.147 4.456 4.320 -0.019 0.000 0.242 72 K C -2.751 173.841 176.600 -0.012 0.000 1.098 72 K CA -2.982 53.309 56.287 0.006 0.000 1.036 72 K CB 0.731 33.230 32.500 -0.001 0.000 1.655 72 K HN -0.166 nan 8.250 nan 0.000 0.432 73 P HA -0.031 nan 4.420 nan 0.000 0.256 73 P C -0.120 177.107 177.300 -0.121 0.000 1.173 73 P CA 0.265 63.328 63.100 -0.061 0.000 0.768 73 P CB 0.696 32.371 31.700 -0.041 0.000 0.758 74 R N 2.217 122.619 120.500 -0.164 0.000 2.200 74 R HA 0.175 4.503 4.340 -0.019 0.000 0.208 74 R C 0.680 176.824 176.300 -0.260 0.000 1.033 74 R CA 0.526 56.523 56.100 -0.171 0.000 1.000 74 R CB -0.025 30.200 30.300 -0.126 0.000 0.906 74 R HN 0.425 nan 8.270 nan 0.000 0.462 75 L N 0.893 121.832 121.223 -0.474 0.000 2.388 75 L HA 0.387 4.716 4.340 -0.019 0.000 0.264 75 L C -1.102 175.299 176.870 -0.781 0.000 0.998 75 L CA -1.051 53.416 54.840 -0.622 0.000 0.817 75 L CB 2.144 43.711 42.059 -0.820 0.000 1.338 75 L HN -0.078 nan 8.230 nan 0.000 0.414 76 K N 0.764 120.920 120.400 -0.406 0.000 2.439 76 K HA 0.584 4.893 4.320 -0.019 0.000 0.260 76 K C -1.471 175.191 176.600 0.104 0.000 1.032 76 K CA -1.131 55.083 56.287 -0.121 0.000 0.882 76 K CB 0.966 33.447 32.500 -0.030 0.000 1.420 76 K HN 0.211 nan 8.250 nan 0.000 0.455 77 K N 0.055 120.597 120.400 0.236 0.000 2.219 77 K HA 0.393 4.702 4.320 -0.019 0.000 0.258 77 K C 0.667 177.340 176.600 0.120 0.000 1.008 77 K CA 0.041 56.457 56.287 0.215 0.000 0.928 77 K CB 0.365 32.970 32.500 0.175 0.000 0.983 77 K HN 0.946 nan 8.250 nan 0.000 0.484 78 G N 0.737 109.604 108.800 0.111 0.000 2.320 78 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.242 78 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.242 78 G C -0.278 174.665 174.900 0.071 0.000 1.033 78 G CA 0.330 45.478 45.100 0.080 0.000 0.620 78 G HN 0.690 nan 8.290 nan 0.000 0.517 79 D N 1.645 122.084 120.400 0.065 0.000 2.583 79 D HA 0.358 4.987 4.640 -0.019 0.000 0.232 79 D C 0.651 176.979 176.300 0.047 0.000 1.128 79 D CA 0.629 54.648 54.000 0.033 0.000 0.859 79 D CB 0.632 41.423 40.800 -0.014 0.000 1.169 79 D HN 0.622 nan 8.370 nan 0.000 0.481 80 E N 2.173 122.392 120.200 0.031 0.000 2.259 80 E HA 0.393 4.732 4.350 -0.019 0.000 0.281 80 E C -0.808 175.805 176.600 0.022 0.000 1.027 80 E CA -0.584 55.839 56.400 0.038 0.000 0.838 80 E CB 0.780 30.501 29.700 0.034 0.000 1.066 80 E HN 0.462 nan 8.360 nan 0.000 0.401 81 I N 5.164 125.750 120.570 0.026 0.000 2.545 81 I HA 0.404 4.563 4.170 -0.019 0.000 0.292 81 I C -1.243 174.855 176.117 -0.032 0.000 1.040 81 I CA -0.928 60.371 61.300 -0.001 0.000 1.068 81 I CB 1.225 39.228 38.000 0.005 0.000 1.251 81 I HN 0.556 nan 8.210 nan 0.000 0.424 82 I N 8.064 128.604 120.570 -0.050 0.000 2.336 82 I HA 0.429 4.588 4.170 -0.019 0.000 0.292 82 I C -0.482 175.573 176.117 -0.105 0.000 0.991 82 I CA -0.758 60.495 61.300 -0.078 0.000 1.227 82 I CB 1.593 39.556 38.000 -0.063 0.000 1.366 82 I HN 0.382 nan 8.210 nan 0.000 0.466 83 V N 4.605 124.423 119.914 -0.160 0.000 2.962 83 V HA 0.657 4.766 4.120 -0.019 0.000 0.313 83 V C -2.710 173.348 176.094 -0.060 0.000 1.099 83 V CA -2.355 59.865 62.300 -0.133 0.000 0.971 83 V CB 1.748 33.478 31.823 -0.155 0.000 1.028 83 V HN 0.465 nan 8.190 nan 0.000 0.430 84 P HA 0.262 nan 4.420 nan 0.000 0.274 84 P C 0.593 178.033 177.300 0.234 0.000 1.231 84 P CA 0.055 63.198 63.100 0.071 0.000 0.790 84 P CB 1.511 33.216 31.700 0.009 0.000 0.951 85 A N 2.289 125.274 122.820 0.275 0.000 2.178 85 A HA 0.021 4.330 4.320 -0.019 0.000 0.218 85 A C 0.861 178.615 177.584 0.284 0.000 1.157 85 A CA 1.142 53.392 52.037 0.355 0.000 0.689 85 A CB -0.551 18.575 19.000 0.211 0.000 0.787 85 A HN 0.415 nan 8.150 nan 0.000 0.465 86 V N -0.027 120.016 119.914 0.215 0.000 2.376 86 V HA 0.636 4.745 4.120 -0.019 0.000 0.287 86 V C -0.181 175.975 176.094 0.103 0.000 1.015 86 V CA 0.097 62.496 62.300 0.165 0.000 0.834 86 V CB 1.004 32.882 31.823 0.092 0.000 1.001 86 V HN 0.364 nan 8.190 nan 0.000 0.428 87 S N 4.170 119.931 115.700 0.101 0.000 2.661 87 S HA 0.449 4.908 4.470 -0.019 0.000 0.268 87 S C -1.814 172.744 174.600 -0.070 0.000 1.162 87 S CA -0.636 57.514 58.200 -0.085 0.000 0.817 87 S CB 1.310 64.310 63.200 -0.334 0.000 1.141 87 S HN 0.748 nan 8.310 nan 0.000 0.477 88 W N 2.623 123.749 121.300 -0.289 0.000 2.190 88 W HA 0.203 4.852 4.660 -0.019 0.000 0.330 88 W C 1.551 177.852 176.519 -0.363 0.000 1.299 88 W CA 0.570 57.770 57.345 -0.242 0.000 1.215 88 W CB 1.070 30.386 29.460 -0.240 0.000 1.147 88 W HN 1.030 nan 8.180 nan 0.000 0.563 89 S N 1.513 116.570 115.700 -1.071 0.000 2.389 89 S HA -0.339 4.120 4.470 -0.019 0.000 0.231 89 S C 1.680 175.697 174.600 -0.972 0.000 1.052 89 S CA 2.379 60.043 58.200 -0.895 0.000 1.053 89 S CB -1.281 61.429 63.200 -0.816 0.000 0.886 89 S HN 0.687 nan 8.310 nan 0.000 0.456 90 T N -1.943 112.220 114.554 -0.651 0.000 3.155 90 T HA 0.059 4.397 4.350 -0.019 0.000 0.264 90 T C 1.392 175.916 174.700 -0.294 0.000 1.160 90 T CA 1.204 63.105 62.100 -0.331 0.000 1.075 90 T CB -0.903 67.984 68.868 0.032 0.000 0.921 90 T HN 0.461 nan 8.240 nan 0.000 0.533 91 T N 0.791 115.036 114.554 -0.515 0.000 2.937 91 T HA 0.094 4.433 4.350 -0.019 0.000 0.260 91 T C 1.080 175.464 174.700 -0.527 0.000 1.051 91 T CA 0.873 62.626 62.100 -0.578 0.000 1.141 91 T CB -0.271 68.064 68.868 -0.889 0.000 0.879 91 T HN 0.605 nan 8.240 nan 0.000 0.459 92 Y N -0.238 119.895 120.300 -0.277 0.000 2.231 92 Y HA 0.096 4.635 4.550 -0.018 0.000 0.294 92 Y C 2.264 178.307 175.900 0.238 0.000 1.120 92 Y CA -0.062 58.025 58.100 -0.021 0.000 1.141 92 Y CB -0.944 37.495 38.460 -0.034 0.000 1.022 92 Y HN 0.101 nan 8.280 nan 0.000 0.523 93 Y N 0.080 120.562 120.300 0.305 0.000 2.096 93 Y HA -0.213 4.326 4.550 -0.018 0.000 0.278 93 Y C -0.460 175.455 175.900 0.025 0.000 1.192 93 Y CA 0.912 59.104 58.100 0.154 0.000 1.143 93 Y CB -2.587 35.931 38.460 0.096 0.000 0.963 93 Y HN 0.194 nan 8.280 nan 0.000 0.505 94 P HA -0.124 nan 4.420 nan 0.000 0.217 94 P C 1.840 179.233 177.300 0.155 0.000 1.150 94 P CA 1.390 64.587 63.100 0.161 0.000 0.832 94 P CB -0.201 31.541 31.700 0.070 0.000 0.787 95 L N -0.453 120.842 121.223 0.121 0.000 2.021 95 L HA -0.254 4.075 4.340 -0.019 0.000 0.215 95 L C 2.811 179.722 176.870 0.069 0.000 1.074 95 L CA 1.758 56.672 54.840 0.124 0.000 0.760 95 L CB -1.195 40.964 42.059 0.167 0.000 0.889 95 L HN 0.078 nan 8.230 nan 0.000 0.433 96 Q N 0.401 120.143 119.800 -0.096 0.000 2.123 96 Q HA -0.210 4.119 4.340 -0.019 0.000 0.199 96 Q C 2.035 177.938 176.000 -0.162 0.000 0.966 96 Q CA 1.484 57.095 55.803 -0.320 0.000 0.845 96 Q CB 0.022 28.180 28.738 -0.967 0.000 0.907 96 Q HN 0.586 nan 8.270 nan 0.000 0.439 97 Q N -1.162 118.599 119.800 -0.065 0.000 2.488 97 Q HA -0.096 4.233 4.340 -0.019 0.000 0.211 97 Q C 0.424 176.273 176.000 -0.251 0.000 0.967 97 Q CA 0.729 56.472 55.803 -0.101 0.000 0.926 97 Q CB 0.180 28.905 28.738 -0.022 0.000 0.992 97 Q HN 0.361 nan 8.270 nan 0.000 0.506 98 Y N -1.347 118.862 120.300 -0.151 0.000 2.481 98 Y HA 0.280 4.820 4.550 -0.017 0.000 0.247 98 Y C 1.303 177.128 175.900 -0.125 0.000 1.151 98 Y CA 0.213 58.161 58.100 -0.255 0.000 1.238 98 Y CB 1.275 39.484 38.460 -0.417 0.000 1.179 98 Y HN 0.097 nan 8.280 nan 0.000 0.524 99 G N 0.817 109.627 108.800 0.016 0.000 2.136 99 G HA2 -0.276 3.673 3.960 -0.019 0.000 0.242 99 G HA3 -0.276 3.673 3.960 -0.019 0.000 0.242 99 G C -0.007 174.973 174.900 0.132 0.000 0.989 99 G CA 0.051 45.184 45.100 0.055 0.000 0.682 99 G HN 0.228 nan 8.290 nan 0.000 0.522 100 L N -0.513 120.809 121.223 0.164 0.000 2.439 100 L HA 0.586 4.915 4.340 -0.019 0.000 0.261 100 L C 1.152 178.112 176.870 0.150 0.000 1.153 100 L CA -0.876 54.066 54.840 0.171 0.000 0.808 100 L CB 0.796 42.967 42.059 0.185 0.000 1.126 100 L HN 0.295 nan 8.230 nan 0.000 0.460 101 R N 0.827 121.410 120.500 0.137 0.000 2.312 101 R HA 0.563 4.892 4.340 -0.019 0.000 0.311 101 R C -1.509 174.887 176.300 0.161 0.000 1.004 101 R CA -0.515 55.678 56.100 0.155 0.000 0.902 101 R CB 1.294 31.665 30.300 0.118 0.000 1.073 101 R HN 0.400 nan 8.270 nan 0.000 0.457 102 V N 4.725 124.783 119.914 0.239 0.000 2.435 102 V HA 0.356 4.465 4.120 -0.019 0.000 0.290 102 V C -0.242 175.949 176.094 0.163 0.000 1.030 102 V CA -0.665 61.733 62.300 0.164 0.000 0.881 102 V CB 1.536 33.483 31.823 0.207 0.000 0.983 102 V HN 0.725 nan 8.190 nan 0.000 0.445 103 K N 4.073 124.484 120.400 0.018 0.000 2.394 103 K HA 0.559 4.868 4.320 -0.019 0.000 0.260 103 K C -1.517 175.078 176.600 -0.008 0.000 0.967 103 K CA -0.475 55.870 56.287 0.097 0.000 0.855 103 K CB 0.971 33.523 32.500 0.088 0.000 1.101 103 K HN 0.464 nan 8.250 nan 0.000 0.433 104 F N 2.514 122.553 119.950 0.148 0.000 2.379 104 F HA 0.412 4.929 4.527 -0.018 0.000 0.332 104 F C 0.073 175.942 175.800 0.114 0.000 1.096 104 F CA -0.582 57.487 58.000 0.117 0.000 1.105 104 F CB 1.640 40.702 39.000 0.102 0.000 1.189 104 F HN 0.042 nan 8.300 nan 0.000 0.515 105 V N 1.807 121.875 119.914 0.256 0.000 2.686 105 V HA 0.207 4.316 4.120 -0.019 0.000 0.306 105 V C -0.364 175.817 176.094 0.145 0.000 1.065 105 V CA -1.090 61.302 62.300 0.154 0.000 0.894 105 V CB 1.732 33.557 31.823 0.003 0.000 1.004 105 V HN 0.632 nan 8.190 nan 0.000 0.424 106 D N 2.275 122.758 120.400 0.138 0.000 2.319 106 D HA 0.146 4.775 4.640 -0.019 0.000 0.235 106 D C -0.195 176.144 176.300 0.064 0.000 1.304 106 D CA 0.318 54.380 54.000 0.104 0.000 0.894 106 D CB 0.694 41.550 40.800 0.094 0.000 1.183 106 D HN 0.509 nan 8.370 nan 0.000 0.472 107 I N -1.533 119.069 120.570 0.053 0.000 2.750 107 I HA 0.354 4.513 4.170 -0.019 0.000 0.308 107 I C -0.088 176.035 176.117 0.010 0.000 1.016 107 I CA -0.874 60.441 61.300 0.024 0.000 1.098 107 I CB 1.188 39.206 38.000 0.030 0.000 1.279 107 I HN 0.058 nan 8.210 nan 0.000 0.454 108 D N 3.588 123.979 120.400 -0.014 0.000 2.343 108 D HA 0.058 4.687 4.640 -0.019 0.000 0.255 108 D C 1.107 177.400 176.300 -0.011 0.000 1.187 108 D CA -0.135 53.854 54.000 -0.019 0.000 0.875 108 D CB 0.978 41.755 40.800 -0.038 0.000 1.136 108 D HN 0.583 nan 8.370 nan 0.000 0.469 109 I N 4.981 125.543 120.570 -0.013 0.000 2.194 109 I HA -0.280 3.879 4.170 -0.019 0.000 0.246 109 I C 1.844 177.960 176.117 -0.001 0.000 1.093 109 I CA 1.110 62.400 61.300 -0.016 0.000 1.355 109 I CB -0.625 37.337 38.000 -0.064 0.000 1.046 109 I HN 0.525 nan 8.210 nan 0.000 0.413 110 N N -0.218 118.480 118.700 -0.002 0.000 2.109 110 N HA -0.140 4.589 4.740 -0.019 0.000 0.188 110 N C 1.733 177.256 175.510 0.023 0.000 1.034 110 N CA 2.321 55.382 53.050 0.018 0.000 0.846 110 N CB -0.232 38.266 38.487 0.018 0.000 1.010 110 N HN 0.472 nan 8.380 nan 0.000 0.425 111 T N -0.907 113.645 114.554 -0.004 0.000 3.054 111 T HA 0.162 4.501 4.350 -0.019 0.000 0.259 111 T C 1.326 176.001 174.700 -0.042 0.000 1.092 111 T CA 0.195 62.277 62.100 -0.029 0.000 1.121 111 T CB 0.036 68.867 68.868 -0.063 0.000 0.912 111 T HN 0.286 nan 8.240 nan 0.000 0.489 112 L N -0.901 120.306 121.223 -0.026 0.000 5.081 112 L HA -0.175 4.154 4.340 -0.019 0.000 0.423 112 L C -0.111 176.728 176.870 -0.051 0.000 1.019 112 L CA 0.385 55.213 54.840 -0.021 0.000 1.223 112 L CB -2.319 39.733 42.059 -0.011 0.000 1.940 112 L HN 0.382 nan 8.230 nan 0.000 0.675 113 N N 0.275 118.924 118.700 -0.085 0.000 2.478 113 N HA 0.477 5.206 4.740 -0.019 0.000 0.275 113 N C 0.113 175.564 175.510 -0.098 0.000 1.221 113 N CA -0.608 52.371 53.050 -0.119 0.000 0.979 113 N CB 1.049 39.422 38.487 -0.190 0.000 1.202 113 N HN 0.096 nan 8.380 nan 0.000 0.564 114 I N 0.844 121.347 120.570 -0.111 0.000 2.919 114 I HA -0.213 3.945 4.170 -0.019 0.000 0.303 114 I C 0.363 176.429 176.117 -0.085 0.000 1.221 114 I CA 0.399 61.650 61.300 -0.083 0.000 1.444 114 I CB 0.211 38.155 38.000 -0.093 0.000 1.331 114 I HN 0.440 nan 8.210 nan 0.000 0.572 115 D N 6.056 126.426 120.400 -0.050 0.000 2.371 115 D HA 0.026 4.655 4.640 -0.019 0.000 0.256 115 D C 0.903 177.163 176.300 -0.067 0.000 1.193 115 D CA 0.150 54.122 54.000 -0.047 0.000 0.881 115 D CB 0.795 41.587 40.800 -0.012 0.000 1.143 115 D HN 0.406 nan 8.370 nan 0.000 0.473 116 I N 3.133 123.658 120.570 -0.075 0.000 2.394 116 I HA -0.146 4.012 4.170 -0.019 0.000 0.251 116 I C 2.079 178.160 176.117 -0.059 0.000 1.136 116 I CA 0.941 62.193 61.300 -0.081 0.000 1.425 116 I CB 0.007 37.953 38.000 -0.089 0.000 1.079 116 I HN 0.538 nan 8.210 nan 0.000 0.425 117 E N -0.236 119.942 120.200 -0.037 0.000 2.347 117 E HA -0.063 4.276 4.350 -0.019 0.000 0.196 117 E C 2.185 178.776 176.600 -0.015 0.000 1.008 117 E CA 0.684 57.074 56.400 -0.018 0.000 0.852 117 E CB 0.097 29.797 29.700 0.001 0.000 0.783 117 E HN 0.421 nan 8.360 nan 0.000 0.505 118 S N 0.732 116.409 115.700 -0.038 0.000 2.439 118 S HA -0.035 4.424 4.470 -0.019 0.000 0.224 118 S C 1.776 176.216 174.600 -0.267 0.000 1.029 118 S CA -0.055 58.098 58.200 -0.078 0.000 0.946 118 S CB 0.063 63.246 63.200 -0.029 0.000 0.797 118 S HN 0.088 nan 8.310 nan 0.000 0.504 119 L N 2.770 123.887 121.223 -0.177 0.000 1.961 119 L HA -0.024 4.305 4.340 -0.019 0.000 0.210 119 L C 2.289 179.078 176.870 -0.135 0.000 1.072 119 L CA 1.852 56.590 54.840 -0.170 0.000 0.749 119 L CB -0.821 41.167 42.059 -0.118 0.000 0.889 119 L HN 0.141 nan 8.230 nan 0.000 0.432 120 K N -0.796 119.553 120.400 -0.084 0.000 2.097 120 K HA -0.319 3.990 4.320 -0.019 0.000 0.214 120 K C 2.054 178.633 176.600 -0.034 0.000 1.052 120 K CA 2.399 58.657 56.287 -0.047 0.000 0.932 120 K CB -0.060 32.424 32.500 -0.026 0.000 0.716 120 K HN 0.337 nan 8.250 nan 0.000 0.455 121 E N -0.429 119.752 120.200 -0.031 0.000 2.008 121 E HA -0.046 4.293 4.350 -0.019 0.000 0.191 121 E C 1.738 178.349 176.600 0.019 0.000 0.986 121 E CA 1.342 57.769 56.400 0.045 0.000 0.807 121 E CB -0.292 29.515 29.700 0.178 0.000 0.766 121 E HN 0.397 nan 8.360 nan 0.000 0.450 122 A N 0.497 123.172 122.820 -0.241 0.000 2.148 122 A HA -0.118 4.190 4.320 -0.019 0.000 0.222 122 A C 0.920 178.454 177.584 -0.083 0.000 1.161 122 A CA 0.791 52.637 52.037 -0.318 0.000 0.662 122 A CB -0.445 18.055 19.000 -0.834 0.000 0.799 122 A HN 0.105 nan 8.150 nan 0.000 0.466 123 V N 0.873 120.748 119.914 -0.066 0.000 2.546 123 V HA 0.465 4.574 4.120 -0.019 0.000 0.284 123 V C 0.737 176.831 176.094 0.000 0.000 1.050 123 V CA 0.309 62.591 62.300 -0.030 0.000 0.981 123 V CB 1.174 32.976 31.823 -0.036 0.000 0.990 123 V HN 0.652 nan 8.190 nan 0.000 0.474 124 T N -0.031 114.527 114.554 0.007 0.000 2.645 124 T HA 0.374 4.713 4.350 -0.019 0.000 0.273 124 T C 0.342 175.048 174.700 0.009 0.000 0.960 124 T CA -0.614 61.495 62.100 0.015 0.000 1.051 124 T CB 1.412 70.296 68.868 0.025 0.000 1.366 124 T HN 0.407 nan 8.240 nan 0.000 0.536 125 D N 0.444 120.851 120.400 0.011 0.000 2.289 125 D HA 0.054 4.683 4.640 -0.019 0.000 0.207 125 D C 1.703 178.007 176.300 0.007 0.000 0.966 125 D CA 0.721 54.725 54.000 0.007 0.000 0.868 125 D CB -0.033 40.772 40.800 0.008 0.000 0.943 125 D HN 0.492 nan 8.370 nan 0.000 0.514 126 S N 0.110 115.817 115.700 0.012 0.000 2.650 126 S HA -0.006 4.453 4.470 -0.019 0.000 0.219 126 S C 0.236 174.843 174.600 0.011 0.000 0.960 126 S CA -0.150 58.058 58.200 0.013 0.000 0.925 126 S CB -0.275 62.937 63.200 0.021 0.000 0.775 126 S HN 0.000 nan 8.310 nan 0.000 0.525 127 T N 3.069 117.626 114.554 0.005 0.000 2.727 127 T HA 0.296 4.635 4.350 -0.019 0.000 0.298 127 T C 0.829 175.523 174.700 -0.009 0.000 0.942 127 T CA -0.756 61.344 62.100 -0.001 0.000 0.997 127 T CB 1.362 70.226 68.868 -0.005 0.000 0.917 127 T HN 0.184 nan 8.240 nan 0.000 0.487 128 K N 1.525 121.917 120.400 -0.013 0.000 2.211 128 K HA 0.410 4.719 4.320 -0.019 0.000 0.201 128 K C 0.863 177.445 176.600 -0.031 0.000 1.052 128 K CA 0.202 56.474 56.287 -0.026 0.000 0.973 128 K CB 0.269 32.747 32.500 -0.037 0.000 0.766 128 K HN 0.665 nan 8.250 nan 0.000 0.466 129 A N 0.588 123.392 122.820 -0.026 0.000 2.586 129 A HA 0.703 5.011 4.320 -0.019 0.000 0.290 129 A C -1.606 175.961 177.584 -0.028 0.000 1.086 129 A CA -0.743 51.277 52.037 -0.028 0.000 0.665 129 A CB 1.038 20.017 19.000 -0.036 0.000 1.279 129 A HN 0.081 nan 8.150 nan 0.000 0.423 130 I N 1.124 121.677 120.570 -0.028 0.000 2.503 130 I HA 0.269 4.427 4.170 -0.019 0.000 0.282 130 I C -1.138 174.956 176.117 -0.038 0.000 1.059 130 I CA -0.537 60.742 61.300 -0.035 0.000 1.081 130 I CB 1.812 39.792 38.000 -0.033 0.000 1.210 130 I HN 0.518 nan 8.210 nan 0.000 0.450 131 L N 8.092 129.281 121.223 -0.057 0.000 2.295 131 L HA 0.408 4.737 4.340 -0.019 0.000 0.288 131 L C 0.550 177.369 176.870 -0.085 0.000 1.079 131 L CA 0.314 55.111 54.840 -0.072 0.000 0.830 131 L CB 0.412 42.415 42.059 -0.093 0.000 1.200 131 L HN 0.677 nan 8.230 nan 0.000 0.438 132 T N 2.214 116.732 114.554 -0.060 0.000 2.934 132 T HA 0.733 5.072 4.350 -0.019 0.000 0.283 132 T C -0.218 174.425 174.700 -0.095 0.000 1.005 132 T CA -0.749 61.309 62.100 -0.070 0.000 1.041 132 T CB 1.590 70.440 68.868 -0.031 0.000 1.042 132 T HN 0.309 nan 8.240 nan 0.000 0.505 133 V N 2.687 122.527 119.914 -0.123 0.000 2.588 133 V HA 0.421 4.530 4.120 -0.019 0.000 0.304 133 V C -0.557 175.452 176.094 -0.143 0.000 1.042 133 V CA -1.158 61.054 62.300 -0.146 0.000 0.877 133 V CB 1.915 33.632 31.823 -0.177 0.000 0.996 133 V HN 0.902 nan 8.190 nan 0.000 0.425 134 N N 3.856 122.476 118.700 -0.133 0.000 2.437 134 N HA 0.365 5.094 4.740 -0.019 0.000 0.243 134 N C -0.600 174.810 175.510 -0.166 0.000 1.041 134 N CA -0.321 52.648 53.050 -0.135 0.000 0.940 134 N CB 1.569 40.014 38.487 -0.070 0.000 1.133 134 N HN 0.517 nan 8.380 nan 0.000 0.506 135 L N 3.361 124.481 121.223 -0.172 0.000 2.367 135 L HA 0.174 4.503 4.340 -0.019 0.000 0.275 135 L C 0.878 177.638 176.870 -0.183 0.000 1.129 135 L CA 0.096 54.827 54.840 -0.182 0.000 0.839 135 L CB 0.210 42.182 42.059 -0.145 0.000 1.133 135 L HN 0.541 nan 8.230 nan 0.000 0.453 136 L N 5.341 126.423 121.223 -0.235 0.000 3.781 136 L HA -0.326 4.003 4.340 -0.019 0.000 0.426 136 L C 1.161 178.023 176.870 -0.012 0.000 1.197 136 L CA 0.535 55.312 54.840 -0.105 0.000 0.907 136 L CB -2.504 39.601 42.059 0.077 0.000 1.812 136 L HN 1.085 nan 8.230 nan 0.000 0.956 137 G N -1.638 107.139 108.800 -0.040 0.000 2.213 137 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.236 137 G HA3 -0.310 3.639 3.960 -0.019 0.000 0.236 137 G C 0.085 174.895 174.900 -0.149 0.000 0.991 137 G CA 0.263 45.352 45.100 -0.019 0.000 0.629 137 G HN 0.490 nan 8.290 nan 0.000 0.517 138 N N 2.463 121.031 118.700 -0.220 0.000 2.422 138 N HA 0.539 5.268 4.740 -0.019 0.000 0.264 138 N C -2.198 173.218 175.510 -0.156 0.000 1.063 138 N CA -1.682 51.233 53.050 -0.225 0.000 0.959 138 N CB 1.598 39.924 38.487 -0.269 0.000 1.087 138 N HN 0.176 nan 8.380 nan 0.000 0.483 139 P HA 0.086 nan 4.420 nan 0.000 0.274 139 P C -0.469 176.553 177.300 -0.464 0.000 1.231 139 P CA -0.222 62.792 63.100 -0.142 0.000 0.790 139 P CB 0.656 32.392 31.700 0.060 0.000 0.951 140 N N 1.805 119.985 118.700 -0.866 0.000 2.482 140 N HA 0.014 4.743 4.740 -0.019 0.000 0.260 140 N C 0.369 174.879 175.510 -1.667 0.000 1.236 140 N CA 0.012 52.360 53.050 -1.170 0.000 0.938 140 N CB 0.237 37.893 38.487 -1.384 0.000 1.128 140 N HN 0.398 nan 8.380 nan 0.000 0.448 141 N N 2.236 120.260 118.700 -1.127 0.000 2.605 141 N HA 0.010 4.739 4.740 -0.019 0.000 0.258 141 N C 0.242 175.162 175.510 -0.983 0.000 1.156 141 N CA -0.090 52.318 53.050 -1.071 0.000 1.008 141 N CB -0.355 37.911 38.487 -0.369 0.000 1.354 141 N HN 0.351 nan 8.380 nan 0.000 0.509 142 F N 0.720 120.022 119.950 -1.080 0.000 2.583 142 F HA -0.069 4.448 4.527 -0.017 0.000 0.297 142 F C 1.883 177.583 175.800 -0.167 0.000 1.131 142 F CA 0.322 57.950 58.000 -0.621 0.000 1.467 142 F CB 0.112 38.462 39.000 -1.083 0.000 1.097 142 F HN 0.351 nan 8.300 nan 0.000 0.586 143 D N 0.376 120.843 120.400 0.111 0.000 2.084 143 D HA -0.115 4.513 4.640 -0.019 0.000 0.199 143 D C 2.183 178.529 176.300 0.076 0.000 0.981 143 D CA 1.168 55.284 54.000 0.194 0.000 0.841 143 D CB -0.244 40.718 40.800 0.271 0.000 0.997 143 D HN 0.286 nan 8.370 nan 0.000 0.454 144 E N 1.123 121.333 120.200 0.018 0.000 2.038 144 E HA -0.163 4.176 4.350 -0.019 0.000 0.195 144 E C 2.440 179.024 176.600 -0.027 0.000 1.000 144 E CA 0.676 57.069 56.400 -0.012 0.000 0.803 144 E CB -0.271 29.402 29.700 -0.045 0.000 0.750 144 E HN 0.321 nan 8.360 nan 0.000 0.448 145 I N 2.003 122.527 120.570 -0.075 0.000 2.121 145 I HA -0.334 3.825 4.170 -0.019 0.000 0.243 145 I C 1.994 178.112 176.117 0.002 0.000 1.047 145 I CA 1.555 62.821 61.300 -0.057 0.000 1.308 145 I CB -1.433 36.524 38.000 -0.072 0.000 1.015 145 I HN 0.096 nan 8.210 nan 0.000 0.410 146 N N 1.374 120.100 118.700 0.043 0.000 2.069 146 N HA -0.170 4.559 4.740 -0.019 0.000 0.191 146 N C 1.768 177.301 175.510 0.039 0.000 1.031 146 N CA 1.422 54.509 53.050 0.061 0.000 0.852 146 N CB -0.334 38.212 38.487 0.098 0.000 1.018 146 N HN 0.454 nan 8.380 nan 0.000 0.423 147 K N 0.857 121.278 120.400 0.035 0.000 1.987 147 K HA -0.078 4.231 4.320 -0.019 0.000 0.216 147 K C 2.066 178.673 176.600 0.012 0.000 1.051 147 K CA 1.148 57.450 56.287 0.024 0.000 0.942 147 K CB -0.375 32.137 32.500 0.021 0.000 0.722 147 K HN 0.134 nan 8.250 nan 0.000 0.444 148 I N 1.091 121.661 120.570 -0.000 0.000 2.300 148 I HA -0.305 3.854 4.170 -0.019 0.000 0.252 148 I C 2.135 178.249 176.117 -0.005 0.000 1.119 148 I CA 1.435 62.729 61.300 -0.010 0.000 1.384 148 I CB -0.364 37.620 38.000 -0.027 0.000 1.062 148 I HN 0.257 nan 8.210 nan 0.000 0.426 149 I N -0.002 120.570 120.570 0.003 0.000 3.428 149 I HA -0.040 4.119 4.170 -0.019 0.000 0.286 149 I C 1.831 177.955 176.117 0.011 0.000 1.287 149 I CA 0.603 61.907 61.300 0.007 0.000 1.396 149 I CB -0.517 37.493 38.000 0.016 0.000 1.062 149 I HN 0.434 nan 8.210 nan 0.000 0.471 150 G N 1.373 110.181 108.800 0.013 0.000 2.646 150 G HA2 -0.259 3.690 3.960 -0.019 0.000 0.324 150 G HA3 -0.259 3.690 3.960 -0.019 0.000 0.324 150 G C 0.664 175.575 174.900 0.019 0.000 1.195 150 G CA 0.328 45.437 45.100 0.015 0.000 0.976 150 G HN 0.859 nan 8.290 nan 0.000 0.546 151 G N -1.097 107.712 108.800 0.015 0.000 2.246 151 G HA2 0.343 4.292 3.960 -0.019 0.000 0.196 151 G HA3 0.343 4.292 3.960 -0.019 0.000 0.196 151 G C 0.212 175.116 174.900 0.007 0.000 1.180 151 G CA 0.590 45.696 45.100 0.010 0.000 1.291 151 G HN 1.471 nan 8.290 nan 0.000 0.508 152 R N 1.166 121.669 120.500 0.005 0.000 2.890 152 R HA 0.086 4.415 4.340 -0.019 0.000 0.271 152 R C -0.135 176.165 176.300 0.000 0.000 0.983 152 R CA 0.303 56.404 56.100 0.002 0.000 1.145 152 R CB -0.261 30.039 30.300 -0.001 0.000 1.050 152 R HN 0.587 nan 8.270 nan 0.000 0.465 153 D N 1.362 121.760 120.400 -0.004 0.000 2.896 153 D HA 0.188 4.817 4.640 -0.019 0.000 0.240 153 D C -0.382 175.910 176.300 -0.012 0.000 1.193 153 D CA -0.109 53.887 54.000 -0.007 0.000 0.983 153 D CB -0.266 40.528 40.800 -0.011 0.000 1.074 153 D HN 0.249 nan 8.370 nan 0.000 0.496 154 I N 2.182 122.747 120.570 -0.008 0.000 2.336 154 I HA 0.281 4.440 4.170 -0.019 0.000 0.292 154 I C 0.715 176.826 176.117 -0.010 0.000 0.991 154 I CA -0.823 60.470 61.300 -0.012 0.000 1.227 154 I CB 1.667 39.661 38.000 -0.009 0.000 1.366 154 I HN -0.084 nan 8.210 nan 0.000 0.466 155 I N 6.183 126.741 120.570 -0.020 0.000 2.779 155 I HA 0.148 4.307 4.170 -0.019 0.000 0.285 155 I C -0.308 175.804 176.117 -0.008 0.000 1.134 155 I CA -0.119 61.170 61.300 -0.018 0.000 1.398 155 I CB 0.808 38.787 38.000 -0.035 0.000 1.404 155 I HN 0.409 nan 8.210 nan 0.000 0.587 156 L N 6.891 128.116 121.223 0.003 0.000 2.372 156 L HA 0.578 4.907 4.340 -0.019 0.000 0.274 156 L C -1.156 175.720 176.870 0.010 0.000 0.988 156 L CA -0.101 54.748 54.840 0.016 0.000 0.833 156 L CB 0.957 43.044 42.059 0.047 0.000 1.236 156 L HN 0.411 nan 8.230 nan 0.000 0.410 157 L N 3.592 124.813 121.223 -0.003 0.000 2.333 157 L HA 0.686 5.015 4.340 -0.019 0.000 0.269 157 L C -0.564 176.294 176.870 -0.019 0.000 1.010 157 L CA -0.727 54.103 54.840 -0.016 0.000 0.818 157 L CB 1.897 43.937 42.059 -0.033 0.000 1.306 157 L HN 0.490 nan 8.230 nan 0.000 0.430 158 E N 0.719 120.896 120.200 -0.037 0.000 2.199 158 E HA 0.243 4.582 4.350 -0.019 0.000 0.265 158 E C -1.512 175.018 176.600 -0.116 0.000 0.882 158 E CA -0.745 55.622 56.400 -0.055 0.000 0.759 158 E CB 2.372 32.041 29.700 -0.051 0.000 1.148 158 E HN 0.442 nan 8.360 nan 0.000 0.412 159 D N 2.624 122.941 120.400 -0.138 0.000 2.380 159 D HA 0.064 4.693 4.640 -0.019 0.000 0.230 159 D C -0.308 175.867 176.300 -0.207 0.000 1.154 159 D CA -0.296 53.598 54.000 -0.176 0.000 0.859 159 D CB 0.509 41.196 40.800 -0.188 0.000 1.045 159 D HN 0.302 nan 8.370 nan 0.000 0.495 160 N N 2.767 121.290 118.700 -0.295 0.000 2.328 160 N HA 0.052 4.781 4.740 -0.019 0.000 0.247 160 N C 0.555 175.864 175.510 -0.335 0.000 1.165 160 N CA -0.313 52.523 53.050 -0.357 0.000 0.873 160 N CB -0.245 37.918 38.487 -0.540 0.000 1.125 160 N HN 0.364 nan 8.380 nan 0.000 0.513 161 C N -0.343 118.824 119.300 -0.221 0.000 2.430 161 C HA 0.052 4.501 4.460 -0.019 0.000 0.288 161 C C 2.026 176.983 174.990 -0.056 0.000 1.448 161 C CA 0.579 59.536 59.018 -0.102 0.000 1.784 161 C CB -0.800 26.877 27.740 -0.105 0.000 1.776 161 C HN 0.560 nan 8.230 nan 0.000 0.547 162 E N -0.464 119.647 120.200 -0.149 0.000 2.447 162 E HA 0.033 4.372 4.350 -0.019 0.000 0.204 162 E C 0.807 177.444 176.600 0.062 0.000 0.977 162 E CA 0.168 56.440 56.400 -0.214 0.000 0.950 162 E CB 0.341 29.722 29.700 -0.532 0.000 0.975 162 E HN 0.416 nan 8.360 nan 0.000 0.496 163 S N 1.158 116.844 115.700 -0.023 0.000 2.457 163 S HA 0.230 4.689 4.470 -0.019 0.000 0.237 163 S C -0.084 174.458 174.600 -0.097 0.000 1.213 163 S CA -0.356 57.820 58.200 -0.041 0.000 1.218 163 S CB 0.089 63.256 63.200 -0.055 0.000 0.922 163 S HN 0.233 nan 8.310 nan 0.000 0.488 164 M N 1.844 121.359 119.600 -0.141 0.000 2.252 164 M HA 0.403 4.872 4.480 -0.019 0.000 0.348 164 M C 1.154 177.426 176.300 -0.046 0.000 1.334 164 M CA 1.715 57.086 55.300 0.118 0.000 1.071 164 M CB -0.117 32.647 32.600 0.273 0.000 1.763 164 M HN 0.566 nan 8.290 nan 0.000 0.452 165 G N 2.780 111.718 108.800 0.230 0.000 2.258 165 G HA2 -0.221 3.728 3.960 -0.019 0.000 0.233 165 G HA3 -0.221 3.728 3.960 -0.019 0.000 0.233 165 G C 0.240 175.191 174.900 0.084 0.000 1.006 165 G CA 0.093 45.251 45.100 0.097 0.000 0.620 165 G HN 1.288 nan 8.290 nan 0.000 0.511 166 A N 0.433 123.305 122.820 0.086 0.000 2.466 166 A HA 0.672 4.981 4.320 -0.019 0.000 0.238 166 A C 0.867 178.551 177.584 0.168 0.000 1.074 166 A CA 1.761 53.865 52.037 0.111 0.000 0.774 166 A CB 0.214 19.262 19.000 0.079 0.000 1.015 166 A HN 2.006 nan 8.150 nan 0.000 0.498 167 T N -1.978 112.692 114.554 0.194 0.000 2.883 167 T HA 0.688 5.027 4.350 -0.019 0.000 0.296 167 T C -1.006 173.910 174.700 0.359 0.000 1.117 167 T CA -0.479 61.769 62.100 0.247 0.000 1.006 167 T CB 1.431 70.391 68.868 0.153 0.000 1.191 167 T HN 1.283 nan 8.240 nan 0.000 0.508 168 F N 1.690 121.793 119.950 0.256 0.000 2.689 168 F HA 0.503 5.019 4.527 -0.019 0.000 0.332 168 F C -0.330 175.637 175.800 0.278 0.000 1.209 168 F CA -0.544 57.603 58.000 0.244 0.000 1.028 168 F CB 1.019 40.181 39.000 0.269 0.000 1.291 168 F HN 0.794 nan 8.300 nan 0.000 0.500 169 N N 4.039 122.580 118.700 -0.265 0.000 2.754 169 N HA -0.301 4.428 4.740 -0.019 0.000 0.248 169 N C -0.361 175.150 175.510 0.001 0.000 1.093 169 N CA 1.417 54.361 53.050 -0.178 0.000 0.699 169 N CB -1.551 36.831 38.487 -0.176 0.000 1.016 169 N HN 0.861 nan 8.380 nan 0.000 0.552 170 N N -2.159 116.559 118.700 0.029 0.000 2.735 170 N HA -0.274 4.455 4.740 -0.019 0.000 0.248 170 N C -0.442 175.089 175.510 0.036 0.000 1.083 170 N CA 1.347 54.415 53.050 0.029 0.000 0.703 170 N CB -0.446 38.038 38.487 -0.005 0.000 1.005 170 N HN 0.612 nan 8.380 nan 0.000 0.550 171 K N 0.002 120.470 120.400 0.114 0.000 2.426 171 K HA 0.576 4.884 4.320 -0.019 0.000 0.251 171 K C -0.905 175.773 176.600 0.130 0.000 0.941 171 K CA -0.684 55.618 56.287 0.025 0.000 0.808 171 K CB 1.530 33.938 32.500 -0.154 0.000 1.265 171 K HN 0.154 nan 8.250 nan 0.000 0.432 172 C N 3.109 122.432 119.300 0.038 0.000 2.514 172 C HA 0.503 4.952 4.460 -0.019 0.000 0.392 172 C C 0.668 175.789 174.990 0.219 0.000 1.294 172 C CA -0.595 58.509 59.018 0.144 0.000 1.957 172 C CB -0.182 27.645 27.740 0.145 0.000 2.541 172 C HN 0.842 nan 8.230 nan 0.000 0.569 173 A N 2.938 125.940 122.820 0.302 0.000 2.425 173 A HA 0.501 4.809 4.320 -0.019 0.000 0.242 173 A C 1.362 179.028 177.584 0.136 0.000 1.077 173 A CA 0.684 52.883 52.037 0.271 0.000 0.781 173 A CB -0.352 18.774 19.000 0.211 0.000 1.020 173 A HN 2.170 nan 8.150 nan 0.000 0.494 174 G N -0.110 108.701 108.800 0.017 0.000 2.217 174 G HA2 -0.259 3.690 3.960 -0.019 0.000 0.246 174 G HA3 -0.259 3.690 3.960 -0.019 0.000 0.246 174 G C 0.923 175.851 174.900 0.045 0.000 0.990 174 G CA 1.291 46.352 45.100 -0.065 0.000 0.627 174 G HN 2.079 nan 8.290 nan 0.000 0.522 175 T N -2.421 112.135 114.554 0.003 0.000 3.023 175 T HA 0.463 4.802 4.350 -0.019 0.000 0.253 175 T C 1.775 176.304 174.700 -0.285 0.000 1.038 175 T CA 0.911 62.937 62.100 -0.123 0.000 0.962 175 T CB -0.185 68.597 68.868 -0.143 0.000 1.018 175 T HN 0.160 nan 8.240 nan 0.000 0.521 176 F N 2.687 122.448 119.950 -0.315 0.000 2.293 176 F HA 0.393 4.913 4.527 -0.011 0.000 0.297 176 F C 1.997 177.667 175.800 -0.218 0.000 1.089 176 F CA -0.089 57.700 58.000 -0.353 0.000 1.377 176 F CB -0.691 37.832 39.000 -0.795 0.000 1.051 176 F HN 0.322 nan 8.300 nan 0.000 0.511 177 G N -0.103 108.692 108.800 -0.009 0.000 2.580 177 G HA2 0.274 4.223 3.960 -0.019 0.000 0.278 177 G HA3 0.274 4.223 3.960 -0.019 0.000 0.278 177 G C 0.588 175.490 174.900 0.003 0.000 1.212 177 G CA -0.452 44.651 45.100 0.004 0.000 0.939 177 G HN 0.208 nan 8.290 nan 0.000 0.513 178 L N -0.982 120.245 121.223 0.008 0.000 2.362 178 L HA 0.378 4.707 4.340 -0.019 0.000 0.219 178 L C 0.844 177.729 176.870 0.025 0.000 1.134 178 L CA 1.209 56.056 54.840 0.012 0.000 0.807 178 L CB -0.408 41.654 42.059 0.005 0.000 0.927 178 L HN 0.468 nan 8.230 nan 0.000 0.447 179 M N -2.060 117.552 119.600 0.021 0.000 2.643 179 M HA 0.552 5.021 4.480 -0.019 0.000 0.276 179 M C -0.735 175.579 176.300 0.023 0.000 1.200 179 M CA -0.199 55.125 55.300 0.040 0.000 0.863 179 M CB 2.283 34.906 32.600 0.039 0.000 1.711 179 M HN -0.098 nan 8.290 nan 0.000 0.492 180 G N 0.762 109.593 108.800 0.052 0.000 2.701 180 G HA2 0.698 4.647 3.960 -0.019 0.000 0.300 180 G HA3 0.698 4.647 3.960 -0.019 0.000 0.300 180 G C -1.193 173.728 174.900 0.036 0.000 1.410 180 G CA -0.516 44.581 45.100 -0.004 0.000 1.014 180 G HN 0.695 nan 8.290 nan 0.000 0.509 181 T N -0.973 113.519 114.554 -0.103 0.000 2.888 181 T HA 0.830 5.169 4.350 -0.019 0.000 0.284 181 T C -0.877 173.709 174.700 -0.191 0.000 1.017 181 T CA -0.707 61.379 62.100 -0.023 0.000 1.022 181 T CB 1.592 70.434 68.868 -0.044 0.000 1.013 181 T HN 0.231 nan 8.240 nan 0.000 0.465 182 F N 0.416 120.366 119.950 -0.000 0.000 2.620 182 F HA 0.754 5.268 4.527 -0.021 0.000 0.320 182 F C 0.391 176.215 175.800 0.039 0.000 1.069 182 F CA -0.949 57.079 58.000 0.047 0.000 0.953 182 F CB 2.496 41.587 39.000 0.151 0.000 1.322 182 F HN 0.769 nan 8.300 nan 0.000 0.479 183 S N -0.207 115.661 115.700 0.279 0.000 2.536 183 S HA 0.599 5.058 4.470 -0.019 0.000 0.287 183 S C -0.540 174.224 174.600 0.272 0.000 1.101 183 S CA -0.378 57.942 58.200 0.201 0.000 0.950 183 S CB 1.260 64.525 63.200 0.109 0.000 1.056 183 S HN 0.680 nan 8.310 nan 0.000 0.481 184 S N 3.737 119.586 115.700 0.249 0.000 2.661 184 S HA 0.343 4.802 4.470 -0.019 0.000 0.245 184 S C -0.281 174.463 174.600 0.239 0.000 1.117 184 S CA -0.576 57.777 58.200 0.255 0.000 1.091 184 S CB -0.521 62.815 63.200 0.227 0.000 0.887 184 S HN 0.628 nan 8.310 nan 0.000 0.491 185 F N 2.216 122.222 119.950 0.094 0.000 2.440 185 F HA 0.363 4.879 4.527 -0.019 0.000 0.323 185 F C 1.650 177.510 175.800 0.101 0.000 1.192 185 F CA -1.041 57.003 58.000 0.074 0.000 1.252 185 F CB 0.190 39.198 39.000 0.012 0.000 1.214 185 F HN 0.196 nan 8.300 nan 0.000 0.578 186 Y N 3.113 122.653 120.300 -1.267 0.000 1.980 186 Y HA -0.372 4.167 4.550 -0.018 0.000 0.249 186 Y C 1.205 176.770 175.900 -0.558 0.000 1.215 186 Y CA 2.400 59.898 58.100 -1.003 0.000 1.075 186 Y CB -1.111 36.569 38.460 -1.301 0.000 0.894 186 Y HN 0.727 nan 8.280 nan 0.000 0.503 190 I N -0.686 120.127 120.570 0.405 0.000 3.042 190 I HA 0.931 5.090 4.170 -0.019 0.000 0.310 190 I C -1.232 175.062 176.117 0.295 0.000 1.117 190 I CA -1.126 60.413 61.300 0.399 0.000 1.003 190 I CB 2.841 41.109 38.000 0.447 0.000 1.228 190 I HN 0.138 nan 8.210 nan 0.000 0.443 191 A N 1.750 124.757 122.820 0.313 0.000 2.486 191 A HA 0.756 5.065 4.320 -0.019 0.000 0.300 191 A C -0.230 177.591 177.584 0.395 0.000 1.048 191 A CA -0.040 52.153 52.037 0.259 0.000 0.696 191 A CB 1.549 20.599 19.000 0.083 0.000 1.278 191 A HN 0.995 nan 8.150 nan 0.000 0.405 192 T N -0.577 114.141 114.554 0.274 0.000 3.533 192 T HA 0.477 4.816 4.350 -0.019 0.000 0.275 192 T C 0.853 175.682 174.700 0.215 0.000 1.000 192 T CA 0.621 62.875 62.100 0.257 0.000 1.015 192 T CB -0.909 67.997 68.868 0.063 0.000 1.153 192 T HN 0.995 nan 8.240 nan 0.000 0.504 193 M N -0.558 119.150 119.600 0.180 0.000 6.638 193 M HA -0.224 4.244 4.480 -0.019 0.000 0.135 193 M C -0.253 176.109 176.300 0.104 0.000 0.536 193 M CA 1.917 57.247 55.300 0.050 0.000 1.191 193 M CB -1.137 31.513 32.600 0.085 0.000 0.951 193 M HN 0.470 nan 8.290 nan 0.000 0.253 194 E N -0.035 120.252 120.200 0.146 0.000 2.367 194 E HA 0.682 5.021 4.350 -0.019 0.000 0.273 194 E C -0.446 176.234 176.600 0.133 0.000 0.903 194 E CA 0.167 56.692 56.400 0.207 0.000 0.764 194 E CB 2.615 32.425 29.700 0.184 0.000 1.252 194 E HN 0.595 nan 8.360 nan 0.000 0.446 195 G N -0.240 108.641 108.800 0.136 0.000 2.340 195 G HA2 0.485 4.434 3.960 -0.019 0.000 0.300 195 G HA3 0.485 4.434 3.960 -0.019 0.000 0.300 195 G C -1.166 173.786 174.900 0.088 0.000 1.488 195 G CA -0.173 44.973 45.100 0.077 0.000 0.878 195 G HN 0.678 nan 8.290 nan 0.000 0.618 196 G N -1.676 107.152 108.800 0.046 0.000 2.660 196 G HA2 0.742 4.691 3.960 -0.019 0.000 0.290 196 G HA3 0.742 4.691 3.960 -0.019 0.000 0.290 196 G C -1.182 173.697 174.900 -0.036 0.000 1.432 196 G CA 0.170 45.299 45.100 0.047 0.000 0.807 196 G HN 1.382 nan 8.290 nan 0.000 0.485 197 C N -0.891 118.366 119.300 -0.071 0.000 3.318 197 C HA 0.841 5.290 4.460 -0.019 0.000 0.329 197 C C -0.904 174.064 174.990 -0.038 0.000 1.449 197 C CA -0.535 58.338 59.018 -0.241 0.000 1.397 197 C CB 1.503 28.651 27.740 -0.987 0.000 1.810 197 C HN 0.672 nan 8.230 nan 0.000 0.449 198 I N 1.647 122.192 120.570 -0.041 0.000 2.752 198 I HA 0.606 4.764 4.170 -0.019 0.000 0.295 198 I C -0.890 175.301 176.117 0.124 0.000 1.219 198 I CA -0.519 60.839 61.300 0.097 0.000 1.030 198 I CB 1.858 39.909 38.000 0.085 0.000 1.259 198 I HN 0.552 nan 8.210 nan 0.000 0.423 199 V N 1.540 121.574 119.914 0.199 0.000 2.962 199 V HA 0.974 5.083 4.120 -0.019 0.000 0.313 199 V C -0.722 175.468 176.094 0.160 0.000 1.099 199 V CA -0.209 62.208 62.300 0.194 0.000 0.971 199 V CB 2.053 34.029 31.823 0.255 0.000 1.028 199 V HN 0.953 nan 8.190 nan 0.000 0.430 200 T N 0.758 115.406 114.554 0.157 0.000 2.831 200 T HA 0.358 4.697 4.350 -0.019 0.000 0.333 200 T C -1.154 173.675 174.700 0.216 0.000 1.684 200 T CA -0.048 62.142 62.100 0.151 0.000 1.049 200 T CB 1.996 70.955 68.868 0.151 0.000 1.518 200 T HN 0.862 nan 8.240 nan 0.000 0.491 201 D N 1.089 121.583 120.400 0.157 0.000 2.395 201 D HA 0.150 4.779 4.640 -0.019 0.000 0.213 201 D C -0.251 176.217 176.300 0.280 0.000 1.110 201 D CA -0.074 54.012 54.000 0.142 0.000 0.835 201 D CB 0.511 41.306 40.800 -0.009 0.000 0.965 201 D HN 0.479 nan 8.370 nan 0.000 0.505 202 D N 1.543 122.074 120.400 0.218 0.000 2.339 202 D HA 0.028 4.656 4.640 -0.019 0.000 0.241 202 D C 0.883 177.176 176.300 -0.012 0.000 1.183 202 D CA -0.004 54.059 54.000 0.104 0.000 0.859 202 D CB 1.383 42.217 40.800 0.057 0.000 1.067 202 D HN -0.002 nan 8.370 nan 0.000 0.484 203 E N 2.503 122.653 120.200 -0.083 0.000 2.204 203 E HA -0.142 4.197 4.350 -0.019 0.000 0.194 203 E C 1.342 177.712 176.600 -0.384 0.000 0.989 203 E CA 0.571 56.758 56.400 -0.354 0.000 0.824 203 E CB 0.431 29.969 29.700 -0.271 0.000 0.756 203 E HN 0.594 nan 8.360 nan 0.000 0.477 204 E N 0.462 120.556 120.200 -0.176 0.000 2.006 204 E HA -0.190 4.149 4.350 -0.019 0.000 0.192 204 E C 2.122 178.705 176.600 -0.028 0.000 0.993 204 E CA 0.917 57.258 56.400 -0.098 0.000 0.808 204 E CB 0.052 29.738 29.700 -0.024 0.000 0.764 204 E HN 0.171 nan 8.360 nan 0.000 0.449 205 I N 0.946 121.520 120.570 0.006 0.000 2.113 205 I HA -0.330 3.829 4.170 -0.019 0.000 0.242 205 I C 2.559 178.719 176.117 0.072 0.000 1.064 205 I CA 1.562 62.895 61.300 0.055 0.000 1.320 205 I CB -1.592 36.448 38.000 0.065 0.000 1.028 205 I HN 0.323 nan 8.210 nan 0.000 0.406 206 Y N 1.809 122.036 120.300 -0.122 0.000 2.139 206 Y HA -0.296 4.245 4.550 -0.015 0.000 0.282 206 Y C 2.794 178.707 175.900 0.022 0.000 1.179 206 Y CA 1.992 60.003 58.100 -0.148 0.000 1.161 206 Y CB -0.946 37.180 38.460 -0.557 0.000 0.970 206 Y HN 0.307 nan 8.280 nan 0.000 0.511 207 H N -0.958 117.945 119.070 -0.277 0.000 2.326 207 H HA -0.124 4.422 4.556 -0.017 0.000 0.301 207 H C 2.420 177.647 175.328 -0.169 0.000 1.081 207 H CA 1.186 57.055 56.048 -0.298 0.000 1.334 207 H CB -0.098 29.573 29.762 -0.151 0.000 1.385 207 H HN 0.314 nan 8.280 nan 0.000 0.504 208 I N 1.026 121.642 120.570 0.078 0.000 2.118 208 I HA -0.346 3.813 4.170 -0.019 0.000 0.241 208 I C 2.305 178.452 176.117 0.050 0.000 1.070 208 I CA 1.258 62.610 61.300 0.085 0.000 1.327 208 I CB -0.320 37.776 38.000 0.160 0.000 1.034 208 I HN 0.222 nan 8.210 nan 0.000 0.405 209 L N 0.105 121.351 121.223 0.039 0.000 2.021 209 L HA -0.288 4.041 4.340 -0.019 0.000 0.215 209 L C 2.537 179.392 176.870 -0.024 0.000 1.074 209 L CA 1.425 56.284 54.840 0.031 0.000 0.760 209 L CB -0.697 41.393 42.059 0.052 0.000 0.889 209 L HN 0.332 nan 8.230 nan 0.000 0.433 210 L N -1.097 120.056 121.223 -0.118 0.000 2.127 210 L HA -0.288 4.041 4.340 -0.019 0.000 0.211 210 L C 2.786 179.638 176.870 -0.029 0.000 1.089 210 L CA 1.263 56.035 54.840 -0.113 0.000 0.757 210 L CB -0.776 41.135 42.059 -0.246 0.000 0.899 210 L HN 0.550 nan 8.230 nan 0.000 0.434 211 C N 1.065 120.349 119.300 -0.028 0.000 2.587 211 C HA -0.091 4.358 4.460 -0.019 0.000 0.282 211 C C 2.695 177.657 174.990 -0.046 0.000 1.277 211 C CA 0.508 59.525 59.018 -0.002 0.000 1.702 211 C CB -0.624 27.108 27.740 -0.013 0.000 2.113 211 C HN 0.561 nan 8.230 nan 0.000 0.490 212 I N 0.597 121.147 120.570 -0.034 0.000 3.241 212 I HA -0.020 4.139 4.170 -0.019 0.000 0.280 212 I C 2.295 178.418 176.117 0.010 0.000 1.320 212 I CA 1.453 62.734 61.300 -0.031 0.000 1.413 212 I CB -0.708 37.322 38.000 0.049 0.000 1.060 212 I HN 0.421 nan 8.210 nan 0.000 0.500 213 R N 2.326 122.811 120.500 -0.025 0.000 2.200 213 R HA 0.247 4.576 4.340 -0.019 0.000 0.208 213 R C 0.522 176.722 176.300 -0.165 0.000 1.033 213 R CA 0.895 56.973 56.100 -0.036 0.000 1.000 213 R CB 0.169 30.457 30.300 -0.020 0.000 0.906 213 R HN 0.429 nan 8.270 nan 0.000 0.462 214 A N 0.870 123.510 122.820 -0.299 0.000 2.855 214 A HA 0.341 4.650 4.320 -0.019 0.000 0.313 214 A C -0.745 176.299 177.584 -0.900 0.000 1.173 214 A CA -0.661 50.997 52.037 -0.631 0.000 0.753 214 A CB 0.041 18.773 19.000 -0.446 0.000 1.200 214 A HN 0.595 nan 8.150 nan 0.000 0.442 215 H N 0.660 119.412 119.070 -0.529 0.000 3.612 215 H HA -0.286 4.259 4.556 -0.018 0.000 0.212 215 H C 1.373 176.579 175.328 -0.203 0.000 1.041 215 H CA 1.612 57.403 56.048 -0.429 0.000 1.205 215 H CB -1.454 28.007 29.762 -0.501 0.000 1.159 215 H HN 2.156 nan 8.280 nan 0.000 0.323 216 G N 0.106 108.833 108.800 -0.121 0.000 2.147 216 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.244 216 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.244 216 G C 0.132 175.172 174.900 0.233 0.000 1.005 216 G CA 0.856 45.963 45.100 0.010 0.000 0.713 216 G HN 0.694 nan 8.290 nan 0.000 0.515 217 W N -0.416 120.985 121.300 0.169 0.000 2.225 217 W HA 0.736 5.385 4.660 -0.020 0.000 0.377 217 W C 1.080 177.544 176.519 -0.092 0.000 1.418 217 W CA -0.320 57.020 57.345 -0.007 0.000 1.562 217 W CB -0.003 29.412 29.460 -0.076 0.000 1.297 217 W HN 0.506 nan 8.180 nan 0.000 0.686 218 T N -1.799 112.833 114.554 0.130 0.000 3.040 218 T HA 0.122 4.461 4.350 -0.019 0.000 0.250 218 T C 1.367 175.934 174.700 -0.222 0.000 1.058 218 T CA 0.025 62.094 62.100 -0.052 0.000 0.988 218 T CB -0.205 68.582 68.868 -0.134 0.000 0.993 218 T HN 0.490 nan 8.240 nan 0.000 0.519 219 R N 1.988 122.122 120.500 -0.610 0.000 2.154 219 R HA -0.093 4.235 4.340 -0.019 0.000 0.248 219 R C 0.869 176.989 176.300 -0.299 0.000 1.155 219 R CA 1.818 57.502 56.100 -0.694 0.000 0.979 219 R CB -0.769 28.748 30.300 -1.306 0.000 0.869 219 R HN 0.595 nan 8.270 nan 0.000 0.452 220 N N 0.306 118.970 118.700 -0.060 0.000 2.295 220 N HA 0.176 4.905 4.740 -0.019 0.000 0.221 220 N C -0.261 175.190 175.510 -0.100 0.000 1.129 220 N CA -0.136 52.904 53.050 -0.018 0.000 0.836 220 N CB 0.410 38.961 38.487 0.107 0.000 1.040 220 N HN 0.039 nan 8.380 nan 0.000 0.494 221 L N 0.402 121.538 121.223 -0.144 0.000 2.365 221 L HA 0.602 4.931 4.340 -0.019 0.000 0.267 221 L C -2.221 174.530 176.870 -0.198 0.000 1.033 221 L CA -2.030 52.679 54.840 -0.218 0.000 0.802 221 L CB 1.402 43.342 42.059 -0.198 0.000 1.267 221 L HN -0.126 nan 8.230 nan 0.000 0.457 222 P HA 0.296 nan 4.420 nan 0.000 0.290 222 P C -0.295 176.944 177.300 -0.102 0.000 1.283 222 P CA -0.754 62.264 63.100 -0.137 0.000 0.869 222 P CB 1.062 32.697 31.700 -0.108 0.000 1.100 223 K N 0.550 120.911 120.400 -0.065 0.000 2.107 223 K HA -0.157 4.151 4.320 -0.019 0.000 0.211 223 K C 0.709 177.290 176.600 -0.033 0.000 1.049 223 K CA 1.477 57.734 56.287 -0.050 0.000 0.927 223 K CB -0.005 32.475 32.500 -0.032 0.000 0.714 223 K HN 0.335 nan 8.250 nan 0.000 0.452 224 K N 1.627 122.020 120.400 -0.012 0.000 2.483 224 K HA 0.128 4.437 4.320 -0.019 0.000 0.256 224 K C -1.402 175.223 176.600 0.042 0.000 0.961 224 K CA -0.301 55.996 56.287 0.015 0.000 0.873 224 K CB 1.104 33.623 32.500 0.031 0.000 1.107 224 K HN 0.223 nan 8.250 nan 0.000 0.432 225 N N 0.940 119.666 118.700 0.044 0.000 2.357 225 N HA 0.295 5.024 4.740 -0.019 0.000 0.284 225 N C -0.042 175.600 175.510 0.221 0.000 1.236 225 N CA -0.875 52.247 53.050 0.119 0.000 0.774 225 N CB 1.129 39.529 38.487 -0.146 0.000 1.534 225 N HN 0.031 nan 8.380 nan 0.000 0.478 226 K N 0.406 121.070 120.400 0.440 0.000 2.611 226 K HA 0.078 4.387 4.320 -0.019 0.000 0.193 226 K C 0.380 177.058 176.600 0.131 0.000 1.026 226 K CA 0.241 56.633 56.287 0.175 0.000 1.063 226 K CB -0.431 32.085 32.500 0.028 0.000 0.839 226 K HN 0.491 nan 8.250 nan 0.000 0.505 227 V N -0.018 119.973 119.914 0.128 0.000 2.743 227 V HA -0.090 4.019 4.120 -0.019 0.000 0.237 227 V C 1.991 178.108 176.094 0.038 0.000 1.113 227 V CA 1.669 64.012 62.300 0.071 0.000 1.141 227 V CB 0.278 32.132 31.823 0.051 0.000 0.873 227 V HN 0.346 nan 8.190 nan 0.000 0.486 228 T N -3.031 111.534 114.554 0.019 0.000 3.023 228 T HA 0.504 4.843 4.350 -0.019 0.000 0.249 228 T C 1.390 176.096 174.700 0.010 0.000 1.050 228 T CA 1.158 63.261 62.100 0.005 0.000 1.088 228 T CB 1.080 69.936 68.868 -0.019 0.000 0.946 228 T HN 0.893 nan 8.240 nan 0.000 0.480 229 G N 1.484 110.295 108.800 0.018 0.000 3.662 229 G HA2 -0.178 3.771 3.960 -0.019 0.000 0.251 229 G HA3 -0.178 3.771 3.960 -0.019 0.000 0.251 229 G C -0.399 174.506 174.900 0.009 0.000 1.815 229 G CA -0.275 44.837 45.100 0.021 0.000 1.373 229 G HN 1.081 nan 8.290 nan 0.000 0.571 230 V N 1.658 121.570 119.914 -0.003 0.000 2.443 230 V HA 0.563 4.672 4.120 -0.019 0.000 0.293 230 V C -0.008 176.070 176.094 -0.027 0.000 1.021 230 V CA -1.202 61.090 62.300 -0.013 0.000 0.848 230 V CB 1.514 33.333 31.823 -0.007 0.000 0.998 230 V HN 0.599 nan 8.190 nan 0.000 0.424 231 K N 2.391 122.765 120.400 -0.044 0.000 2.350 231 K HA 0.361 4.670 4.320 -0.019 0.000 0.279 231 K C 0.691 177.261 176.600 -0.051 0.000 1.027 231 K CA 0.013 56.264 56.287 -0.061 0.000 0.969 231 K CB 1.277 33.723 32.500 -0.089 0.000 0.954 231 K HN 0.776 nan 8.250 nan 0.000 0.474 232 S N 1.375 117.047 115.700 -0.048 0.000 2.617 232 S HA 0.005 4.464 4.470 -0.019 0.000 0.259 232 S C 0.416 174.991 174.600 -0.041 0.000 1.301 232 S CA -0.261 57.919 58.200 -0.034 0.000 0.984 232 S CB 0.555 63.741 63.200 -0.023 0.000 0.954 232 S HN 0.561 nan 8.310 nan 0.000 0.572 233 D N 0.036 120.419 120.400 -0.028 0.000 2.369 233 D HA 0.074 4.703 4.640 -0.019 0.000 0.211 233 D C -0.466 175.824 176.300 -0.016 0.000 1.077 233 D CA 0.150 54.133 54.000 -0.029 0.000 0.842 233 D CB 0.002 40.788 40.800 -0.024 0.000 0.947 233 D HN 0.640 nan 8.370 nan 0.000 0.509 234 D N 1.660 122.059 120.400 -0.002 0.000 2.416 234 D HA -0.029 4.600 4.640 -0.019 0.000 0.240 234 D C 1.401 177.729 176.300 0.046 0.000 1.250 234 D CA -0.014 54.005 54.000 0.031 0.000 0.967 234 D CB 0.920 41.748 40.800 0.046 0.000 1.059 234 D HN -0.225 nan 8.370 nan 0.000 0.512 235 Q N 3.192 123.016 119.800 0.040 0.000 2.012 235 Q HA -0.261 4.068 4.340 -0.019 0.000 0.211 235 Q C 1.422 177.484 176.000 0.103 0.000 1.009 235 Q CA 1.901 57.719 55.803 0.025 0.000 0.866 235 Q CB -0.683 28.081 28.738 0.043 0.000 0.945 235 Q HN 0.667 nan 8.270 nan 0.000 0.414 236 F N 0.109 120.091 119.950 0.052 0.000 2.167 236 F HA -0.301 4.215 4.527 -0.019 0.000 0.301 236 F C 2.096 177.993 175.800 0.162 0.000 1.066 236 F CA 2.217 60.285 58.000 0.113 0.000 1.285 236 F CB -0.038 38.989 39.000 0.045 0.000 1.032 236 F HN 0.335 nan 8.300 nan 0.000 0.495 237 E N -0.950 119.356 120.200 0.177 0.000 2.256 237 E HA -0.043 4.296 4.350 -0.019 0.000 0.198 237 E C 1.897 178.494 176.600 -0.006 0.000 0.908 237 E CA 0.499 56.959 56.400 0.100 0.000 0.915 237 E CB -0.092 29.672 29.700 0.107 0.000 0.890 237 E HN 0.281 nan 8.360 nan 0.000 0.484 238 E N -0.189 119.971 120.200 -0.066 0.000 2.268 238 E HA -0.020 4.319 4.350 -0.019 0.000 0.195 238 E C 1.373 177.773 176.600 -0.334 0.000 0.995 238 E CA 1.120 57.422 56.400 -0.164 0.000 0.836 238 E CB -0.094 29.524 29.700 -0.137 0.000 0.763 238 E HN 0.054 nan 8.360 nan 0.000 0.491 239 S N -0.773 114.657 115.700 -0.450 0.000 2.522 239 S HA 0.026 4.485 4.470 -0.019 0.000 0.227 239 S C -0.075 173.720 174.600 -1.342 0.000 0.986 239 S CA 0.338 57.993 58.200 -0.908 0.000 0.929 239 S CB -0.047 62.538 63.200 -1.025 0.000 0.769 239 S HN 0.289 nan 8.310 nan 0.000 0.529 240 F N 1.133 120.845 119.950 -0.396 0.000 2.835 240 F HA 0.422 4.938 4.527 -0.018 0.000 0.342 240 F C 0.077 175.473 175.800 -0.673 0.000 1.202 240 F CA -0.745 56.961 58.000 -0.490 0.000 1.240 240 F CB 0.279 39.112 39.000 -0.278 0.000 1.005 240 F HN -0.168 nan 8.300 nan 0.000 0.507 241 K N 1.126 121.174 120.400 -0.587 0.000 2.213 241 K HA 0.564 4.873 4.320 -0.019 0.000 0.270 241 K C -1.354 174.899 176.600 -0.579 0.000 1.002 241 K CA -0.319 55.714 56.287 -0.423 0.000 0.868 241 K CB 0.692 33.065 32.500 -0.211 0.000 1.093 241 K HN -0.041 nan 8.250 nan 0.000 0.454 242 F N 4.512 124.502 119.950 0.067 0.000 2.402 242 F HA 0.202 4.717 4.527 -0.019 0.000 0.355 242 F C 0.828 176.629 175.800 0.003 0.000 1.123 242 F CA -0.855 57.176 58.000 0.051 0.000 1.021 242 F CB 1.695 40.722 39.000 0.045 0.000 1.160 242 F HN 0.352 nan 8.300 nan 0.000 0.451 243 V N 0.582 120.574 119.914 0.130 0.000 3.548 243 V HA 0.489 4.597 4.120 -0.019 0.000 0.279 243 V C -0.133 175.934 176.094 -0.046 0.000 1.446 243 V CA -0.010 62.310 62.300 0.034 0.000 1.023 243 V CB -0.012 31.816 31.823 0.009 0.000 0.820 243 V HN 0.527 nan 8.190 nan 0.000 0.438 244 L N 1.083 122.248 121.223 -0.098 0.000 2.482 244 L HA 0.572 4.901 4.340 -0.019 0.000 0.263 244 L C -2.928 173.754 176.870 -0.313 0.000 0.957 244 L CA -1.634 53.016 54.840 -0.316 0.000 0.836 244 L CB 3.006 44.785 42.059 -0.467 0.000 1.324 244 L HN -0.100 nan 8.230 nan 0.000 0.406 245 P HA 0.170 nan 4.420 nan 0.000 0.268 245 P C -0.075 176.982 177.300 -0.406 0.000 1.485 245 P CA 0.036 62.953 63.100 -0.305 0.000 1.102 245 P CB 0.741 32.324 31.700 -0.195 0.000 1.501 246 G N 1.602 110.164 108.800 -0.396 0.000 3.019 246 G HA2 0.587 4.536 3.960 -0.019 0.000 0.152 246 G HA3 0.587 4.536 3.960 -0.019 0.000 0.152 246 G C -1.291 173.228 174.900 -0.634 0.000 1.320 246 G CA -0.252 44.598 45.100 -0.418 0.000 1.013 246 G HN 0.271 nan 8.290 nan 0.000 0.593 247 Y N -1.987 118.221 120.300 -0.153 0.000 2.728 247 Y HA 0.487 5.026 4.550 -0.019 0.000 0.330 247 Y C -0.569 175.125 175.900 -0.344 0.000 1.234 247 Y CA -1.120 56.871 58.100 -0.182 0.000 1.070 247 Y CB 1.886 40.285 38.460 -0.103 0.000 1.300 247 Y HN 0.398 nan 8.280 nan 0.000 0.467 248 N N 0.991 119.608 118.700 -0.138 0.000 2.626 248 N HA 0.386 5.115 4.740 -0.019 0.000 0.242 248 N C -1.005 174.422 175.510 -0.138 0.000 1.005 248 N CA -0.285 52.564 53.050 -0.334 0.000 0.905 248 N CB 0.865 39.126 38.487 -0.376 0.000 1.128 248 N HN 0.514 nan 8.380 nan 0.000 0.512 249 V N 0.902 120.748 119.914 -0.113 0.000 2.909 249 V HA 0.483 4.592 4.120 -0.019 0.000 0.362 249 V C 0.513 176.578 176.094 -0.048 0.000 1.356 249 V CA -0.753 61.505 62.300 -0.070 0.000 1.195 249 V CB -0.701 31.076 31.823 -0.076 0.000 1.256 249 V HN 0.290 nan 8.190 nan 0.000 0.567 250 R N 2.252 122.721 120.500 -0.052 0.000 2.679 250 R HA 0.376 4.705 4.340 -0.019 0.000 0.268 250 R C -2.366 173.943 176.300 0.014 0.000 1.044 250 R CA -1.049 55.048 56.100 -0.005 0.000 1.105 250 R CB 0.107 30.422 30.300 0.024 0.000 0.989 250 R HN 0.332 nan 8.270 nan 0.000 0.447 251 P HA 0.222 nan 4.420 nan 0.000 0.280 251 P C -0.518 176.812 177.300 0.049 0.000 1.272 251 P CA -0.561 62.556 63.100 0.029 0.000 0.819 251 P CB 0.730 32.441 31.700 0.018 0.000 1.122 252 L N 0.769 122.021 121.223 0.048 0.000 2.399 252 L HA 0.209 4.538 4.340 -0.019 0.000 0.266 252 L C 1.985 178.896 176.870 0.069 0.000 1.114 252 L CA -0.274 54.610 54.840 0.073 0.000 0.804 252 L CB 0.679 42.781 42.059 0.072 0.000 1.146 252 L HN 0.414 nan 8.230 nan 0.000 0.451 253 E N 1.572 121.837 120.200 0.108 0.000 2.077 253 E HA -0.243 4.096 4.350 -0.019 0.000 0.193 253 E C 1.955 178.586 176.600 0.052 0.000 0.989 253 E CA 1.760 58.234 56.400 0.122 0.000 0.800 253 E CB 0.009 29.803 29.700 0.157 0.000 0.746 253 E HN 0.575 nan 8.360 nan 0.000 0.452 254 M N -0.432 119.187 119.600 0.030 0.000 2.108 254 M HA -0.185 4.284 4.480 -0.019 0.000 0.261 254 M C 2.096 178.332 176.300 -0.107 0.000 1.066 254 M CA 1.792 57.057 55.300 -0.058 0.000 1.107 254 M CB -0.006 32.602 32.600 0.013 0.000 1.356 254 M HN 0.067 nan 8.290 nan 0.000 0.406 255 S N -0.091 115.574 115.700 -0.059 0.000 2.383 255 S HA -0.045 4.414 4.470 -0.019 0.000 0.227 255 S C 1.870 176.339 174.600 -0.217 0.000 1.026 255 S CA 1.079 59.222 58.200 -0.095 0.000 0.981 255 S CB -0.838 62.329 63.200 -0.054 0.000 0.818 255 S HN 0.730 nan 8.310 nan 0.000 0.472 256 G N 1.979 110.677 108.800 -0.170 0.000 2.491 256 G HA2 -0.193 3.756 3.960 -0.019 0.000 0.218 256 G HA3 -0.193 3.756 3.960 -0.019 0.000 0.218 256 G C 1.609 176.404 174.900 -0.175 0.000 1.180 256 G CA 1.147 46.124 45.100 -0.204 0.000 0.774 256 G HN 0.583 nan 8.290 nan 0.000 0.562 257 A N 0.816 123.542 122.820 -0.157 0.000 1.859 257 A HA -0.102 4.207 4.320 -0.019 0.000 0.217 257 A C 2.418 179.848 177.584 -0.257 0.000 1.198 257 A CA 1.897 53.740 52.037 -0.323 0.000 0.629 257 A CB -0.561 18.010 19.000 -0.715 0.000 0.830 257 A HN 0.355 nan 8.150 nan 0.000 0.446 258 I N 0.129 120.527 120.570 -0.286 0.000 2.264 258 I HA -0.193 3.966 4.170 -0.019 0.000 0.248 258 I C 2.649 178.659 176.117 -0.179 0.000 1.111 258 I CA 1.338 62.447 61.300 -0.318 0.000 1.382 258 I CB -0.581 37.236 38.000 -0.305 0.000 1.060 258 I HN 0.370 nan 8.210 nan 0.000 0.418 259 G N 0.724 109.404 108.800 -0.200 0.000 2.469 259 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.219 259 G HA3 -0.254 3.695 3.960 -0.019 0.000 0.219 259 G C 1.751 176.790 174.900 0.233 0.000 1.150 259 G CA 0.950 45.969 45.100 -0.135 0.000 0.763 259 G HN 0.378 nan 8.290 nan 0.000 0.561 260 I N 0.569 121.261 120.570 0.204 0.000 2.208 260 I HA -0.153 4.005 4.170 -0.019 0.000 0.245 260 I C 2.723 178.905 176.117 0.108 0.000 1.097 260 I CA 1.199 62.642 61.300 0.238 0.000 1.363 260 I CB -0.109 38.013 38.000 0.203 0.000 1.051 260 I HN 0.181 nan 8.210 nan 0.000 0.413 261 E N 0.280 120.490 120.200 0.018 0.000 2.152 261 E HA -0.174 4.165 4.350 -0.019 0.000 0.192 261 E C 2.155 178.751 176.600 -0.006 0.000 0.983 261 E CA 0.744 57.128 56.400 -0.027 0.000 0.818 261 E CB -0.205 29.427 29.700 -0.112 0.000 0.758 261 E HN 0.542 nan 8.360 nan 0.000 0.467 262 Q N 0.533 120.360 119.800 0.045 0.000 2.119 262 Q HA -0.032 4.297 4.340 -0.019 0.000 0.201 262 Q C 2.451 178.482 176.000 0.051 0.000 0.972 262 Q CA 0.548 56.418 55.803 0.111 0.000 0.847 262 Q CB -0.198 28.679 28.738 0.232 0.000 0.903 262 Q HN 0.344 nan 8.270 nan 0.000 0.433 263 L N 0.735 122.020 121.223 0.102 0.000 2.083 263 L HA -0.192 4.137 4.340 -0.019 0.000 0.209 263 L C 2.274 179.101 176.870 -0.072 0.000 1.083 263 L CA 1.197 56.068 54.840 0.053 0.000 0.752 263 L CB -0.314 41.810 42.059 0.108 0.000 0.899 263 L HN 0.209 nan 8.230 nan 0.000 0.433 264 K N 0.477 120.834 120.400 -0.071 0.000 2.211 264 K HA -0.148 4.161 4.320 -0.019 0.000 0.203 264 K C 1.749 178.230 176.600 -0.198 0.000 1.050 264 K CA 1.031 57.254 56.287 -0.108 0.000 0.945 264 K CB 0.023 32.481 32.500 -0.070 0.000 0.732 264 K HN 0.457 nan 8.250 nan 0.000 0.451 265 K N 0.405 120.611 120.400 -0.323 0.000 2.379 265 K HA 0.042 4.351 4.320 -0.019 0.000 0.194 265 K C 1.721 177.759 176.600 -0.936 0.000 1.031 265 K CA -0.151 55.757 56.287 -0.632 0.000 1.037 265 K CB 0.005 32.022 32.500 -0.806 0.000 0.824 265 K HN -0.109 nan 8.250 nan 0.000 0.516 266 L N 3.053 123.932 121.223 -0.572 0.000 1.997 266 L HA -0.206 4.123 4.340 -0.019 0.000 0.227 266 L C -1.056 175.694 176.870 -0.199 0.000 1.087 266 L CA 2.163 56.810 54.840 -0.323 0.000 0.797 266 L CB -1.293 40.687 42.059 -0.132 0.000 0.902 266 L HN 0.040 nan 8.230 nan 0.000 0.441 267 P HA -0.249 nan 4.420 nan 0.000 0.217 267 P C 1.687 178.977 177.300 -0.018 0.000 1.162 267 P CA 2.221 65.274 63.100 -0.079 0.000 0.901 267 P CB -0.230 31.413 31.700 -0.095 0.000 0.793 268 R N -1.124 119.334 120.500 -0.071 0.000 2.082 268 R HA -0.173 4.156 4.340 -0.019 0.000 0.234 268 R C 2.191 178.615 176.300 0.207 0.000 1.136 268 R CA 1.879 58.004 56.100 0.041 0.000 0.935 268 R CB -0.994 29.320 30.300 0.023 0.000 0.842 268 R HN -0.011 nan 8.270 nan 0.000 0.430 269 F N 1.158 121.146 119.950 0.063 0.000 2.087 269 F HA -0.232 4.285 4.527 -0.018 0.000 0.299 269 F C 2.286 178.151 175.800 0.108 0.000 1.100 269 F CA 0.996 59.045 58.000 0.083 0.000 1.226 269 F CB -0.877 38.192 39.000 0.116 0.000 0.983 269 F HN 0.114 nan 8.300 nan 0.000 0.479 270 I N -0.833 119.928 120.570 0.318 0.000 2.353 270 I HA -0.252 3.907 4.170 -0.019 0.000 0.248 270 I C 2.612 178.847 176.117 0.197 0.000 1.119 270 I CA 1.403 62.853 61.300 0.250 0.000 1.417 270 I CB -0.555 37.554 38.000 0.181 0.000 1.078 270 I HN 0.146 nan 8.210 nan 0.000 0.421 271 S N 0.735 116.525 115.700 0.151 0.000 2.383 271 S HA -0.106 4.353 4.470 -0.019 0.000 0.227 271 S C 2.057 176.731 174.600 0.123 0.000 1.026 271 S CA 1.249 59.523 58.200 0.123 0.000 0.981 271 S CB -0.277 62.976 63.200 0.088 0.000 0.818 271 S HN 0.225 nan 8.310 nan 0.000 0.472 272 V N 2.016 122.003 119.914 0.122 0.000 2.358 272 V HA -0.051 4.058 4.120 -0.019 0.000 0.246 272 V C 2.821 178.957 176.094 0.070 0.000 1.047 272 V CA 1.928 64.271 62.300 0.072 0.000 1.035 272 V CB -0.786 31.072 31.823 0.060 0.000 0.658 272 V HN 0.434 nan 8.190 nan 0.000 0.452 273 R N -0.139 120.434 120.500 0.122 0.000 2.096 273 R HA -0.094 4.234 4.340 -0.019 0.000 0.235 273 R C 2.504 178.903 176.300 0.166 0.000 1.127 273 R CA 1.362 57.542 56.100 0.132 0.000 0.968 273 R CB -0.295 30.121 30.300 0.193 0.000 0.861 273 R HN 0.438 nan 8.270 nan 0.000 0.440 274 R N 0.260 120.878 120.500 0.197 0.000 2.189 274 R HA -0.023 4.306 4.340 -0.019 0.000 0.218 274 R C 2.021 178.379 176.300 0.096 0.000 1.074 274 R CA 0.800 57.007 56.100 0.178 0.000 0.991 274 R CB 0.080 30.522 30.300 0.237 0.000 0.883 274 R HN 0.116 nan 8.270 nan 0.000 0.457 275 K N 0.180 120.655 120.400 0.124 0.000 2.076 275 K HA -0.016 4.293 4.320 -0.019 0.000 0.204 275 K C 1.568 178.315 176.600 0.245 0.000 1.051 275 K CA 0.777 57.168 56.287 0.173 0.000 0.949 275 K CB 0.064 32.670 32.500 0.177 0.000 0.726 275 K HN 0.112 nan 8.250 nan 0.000 0.443 276 N N 1.233 120.033 118.700 0.166 0.000 2.084 276 N HA -0.155 4.574 4.740 -0.019 0.000 0.190 276 N C 1.750 177.384 175.510 0.208 0.000 1.030 276 N CA 1.357 54.536 53.050 0.216 0.000 0.849 276 N CB -0.341 38.232 38.487 0.143 0.000 1.012 276 N HN 0.155 nan 8.380 nan 0.000 0.423 277 A N 1.448 124.313 122.820 0.075 0.000 1.859 277 A HA -0.244 4.065 4.320 -0.019 0.000 0.217 277 A C 2.139 179.624 177.584 -0.166 0.000 1.198 277 A CA 1.938 53.827 52.037 -0.247 0.000 0.629 277 A CB -0.922 17.448 19.000 -1.050 0.000 0.830 277 A HN 0.456 nan 8.150 nan 0.000 0.446 278 E N -1.664 118.495 120.200 -0.068 0.000 2.065 278 E HA -0.288 4.051 4.350 -0.019 0.000 0.201 278 E C 1.904 178.554 176.600 0.084 0.000 1.016 278 E CA 1.975 58.387 56.400 0.020 0.000 0.818 278 E CB -0.366 29.374 29.700 0.066 0.000 0.749 278 E HN 0.706 nan 8.360 nan 0.000 0.453 279 Y N 0.340 120.649 120.300 0.015 0.000 2.097 279 Y HA -0.282 4.257 4.550 -0.019 0.000 0.282 279 Y C 2.076 177.966 175.900 -0.018 0.000 1.152 279 Y CA 2.163 60.250 58.100 -0.022 0.000 1.136 279 Y CB -0.853 37.644 38.460 0.061 0.000 0.975 279 Y HN 0.184 nan 8.280 nan 0.000 0.498 280 F N 0.432 120.364 119.950 -0.029 0.000 2.027 280 F HA -0.342 4.174 4.527 -0.019 0.000 0.297 280 F C 2.060 177.767 175.800 -0.156 0.000 1.129 280 F CA 2.353 60.225 58.000 -0.212 0.000 1.195 280 F CB -0.979 37.612 39.000 -0.682 0.000 0.960 280 F HN 0.059 nan 8.300 nan 0.000 0.485 281 L N 0.211 121.373 121.223 -0.101 0.000 2.129 281 L HA -0.276 4.053 4.340 -0.019 0.000 0.212 281 L C 2.114 178.871 176.870 -0.190 0.000 1.087 281 L CA 2.005 56.746 54.840 -0.166 0.000 0.757 281 L CB -0.970 41.078 42.059 -0.017 0.000 0.896 281 L HN 0.307 nan 8.230 nan 0.000 0.434 282 D N -0.530 119.754 120.400 -0.193 0.000 2.269 282 D HA -0.141 4.487 4.640 -0.019 0.000 0.208 282 D C 2.144 178.249 176.300 -0.326 0.000 0.963 282 D CA 0.801 54.672 54.000 -0.215 0.000 0.864 282 D CB 0.263 40.953 40.800 -0.182 0.000 0.936 282 D HN 0.096 nan 8.370 nan 0.000 0.505 283 K N -0.576 119.547 120.400 -0.461 0.000 2.166 283 K HA 0.011 4.320 4.320 -0.019 0.000 0.201 283 K C 0.761 176.980 176.600 -0.635 0.000 1.052 283 K CA 0.424 56.351 56.287 -0.599 0.000 0.969 283 K CB 0.012 32.061 32.500 -0.752 0.000 0.761 283 K HN 0.260 nan 8.250 nan 0.000 0.459 284 F N 1.746 121.452 119.950 -0.407 0.000 2.645 284 F HA 0.157 4.673 4.527 -0.019 0.000 0.300 284 F C 1.932 177.625 175.800 -0.177 0.000 1.115 284 F CA -0.108 57.717 58.000 -0.292 0.000 1.355 284 F CB 0.059 38.799 39.000 -0.434 0.000 1.026 284 F HN -0.059 nan 8.300 nan 0.000 0.536 285 K N 0.675 121.032 120.400 -0.072 0.000 2.000 285 K HA -0.209 4.100 4.320 -0.019 0.000 0.218 285 K C 0.619 177.220 176.600 0.001 0.000 1.053 285 K CA 2.206 58.471 56.287 -0.036 0.000 0.946 285 K CB -0.091 32.367 32.500 -0.070 0.000 0.723 285 K HN 0.051 nan 8.250 nan 0.000 0.446 286 D N 0.216 120.599 120.400 -0.028 0.000 2.615 286 D HA -0.004 4.625 4.640 -0.019 0.000 0.236 286 D C -0.602 175.685 176.300 -0.022 0.000 1.233 286 D CA -0.106 53.883 54.000 -0.019 0.000 0.829 286 D CB -0.187 40.584 40.800 -0.047 0.000 1.024 286 D HN 0.309 nan 8.370 nan 0.000 0.490 287 H N 2.735 121.779 119.070 -0.044 0.000 3.192 287 H HA -0.044 4.501 4.556 -0.019 0.000 0.295 287 H C -1.137 174.141 175.328 -0.082 0.000 0.943 287 H CA -0.487 55.514 56.048 -0.079 0.000 1.416 287 H CB 1.280 31.027 29.762 -0.025 0.000 1.434 287 H HN 0.059 nan 8.280 nan 0.000 0.565 288 P HA -0.186 nan 4.420 nan 0.000 0.220 288 P C 0.115 177.552 177.300 0.229 0.000 1.144 288 P CA 1.630 64.686 63.100 -0.073 0.000 0.800 288 P CB -0.090 31.558 31.700 -0.087 0.000 0.772 289 Y N -3.243 117.301 120.300 0.406 0.000 2.888 289 Y HA 0.562 5.101 4.550 -0.018 0.000 0.260 289 Y C -0.373 175.651 175.900 0.208 0.000 1.113 289 Y CA -1.087 57.188 58.100 0.291 0.000 1.237 289 Y CB -0.368 38.206 38.460 0.191 0.000 1.307 289 Y HN -0.303 nan 8.280 nan 0.000 0.580 290 L N 2.256 123.551 121.223 0.120 0.000 2.470 290 L HA 0.497 4.826 4.340 -0.019 0.000 0.268 290 L C -1.184 175.730 176.870 0.073 0.000 0.964 290 L CA -0.884 53.941 54.840 -0.023 0.000 0.839 290 L CB 2.022 43.840 42.059 -0.402 0.000 1.276 290 L HN 0.018 nan 8.230 nan 0.000 0.403 291 D N 2.105 122.581 120.400 0.127 0.000 2.253 291 D HA 0.532 5.161 4.640 -0.019 0.000 0.249 291 D C 0.018 176.405 176.300 0.146 0.000 1.049 291 D CA -0.219 53.855 54.000 0.123 0.000 0.929 291 D CB 2.898 43.755 40.800 0.096 0.000 1.176 291 D HN 0.282 nan 8.370 nan 0.000 0.437 292 V N -1.047 118.948 119.914 0.135 0.000 3.234 292 V HA 0.425 4.533 4.120 -0.019 0.000 0.317 292 V C -0.082 176.129 176.094 0.194 0.000 1.147 292 V CA -1.088 61.308 62.300 0.161 0.000 1.037 292 V CB 1.358 33.284 31.823 0.173 0.000 1.148 292 V HN 0.470 nan 8.190 nan 0.000 0.455 293 Q N 1.193 121.159 119.800 0.276 0.000 2.288 293 Q HA 0.252 4.581 4.340 -0.019 0.000 0.258 293 Q C -0.078 176.070 176.000 0.246 0.000 0.957 293 Q CA -0.170 55.763 55.803 0.218 0.000 0.919 293 Q CB 0.845 29.691 28.738 0.180 0.000 1.185 293 Q HN 0.851 nan 8.270 nan 0.000 0.408 294 Q N 4.061 123.947 119.800 0.144 0.000 2.295 294 Q HA 0.055 4.383 4.340 -0.019 0.000 0.259 294 Q C -0.783 175.282 176.000 0.108 0.000 0.976 294 Q CA -0.202 55.689 55.803 0.147 0.000 0.923 294 Q CB 0.914 29.708 28.738 0.092 0.000 1.185 294 Q HN 0.716 nan 8.270 nan 0.000 0.410 295 E N 3.135 123.444 120.200 0.182 0.000 2.344 295 E HA 0.085 4.424 4.350 -0.019 0.000 0.270 295 E C -1.076 175.575 176.600 0.086 0.000 1.021 295 E CA 0.086 56.556 56.400 0.117 0.000 0.887 295 E CB 0.806 30.693 29.700 0.313 0.000 0.997 295 E HN 0.559 nan 8.360 nan 0.000 0.429 296 T N 3.735 118.305 114.554 0.028 0.000 2.792 296 T HA 0.505 4.844 4.350 -0.019 0.000 0.280 296 T C 0.431 175.223 174.700 0.154 0.000 0.990 296 T CA -0.023 62.122 62.100 0.075 0.000 0.960 296 T CB 1.424 70.281 68.868 -0.017 0.000 0.939 296 T HN 0.871 nan 8.240 nan 0.000 0.439 297 G N 4.191 113.136 108.800 0.243 0.000 2.620 297 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.315 297 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.315 297 G C -0.420 174.589 174.900 0.182 0.000 1.179 297 G CA 0.375 45.628 45.100 0.254 0.000 0.971 297 G HN 0.723 nan 8.290 nan 0.000 0.544 298 E N 0.160 120.473 120.200 0.188 0.000 2.761 298 E HA 0.533 4.872 4.350 -0.019 0.000 0.266 298 E C -0.309 176.377 176.600 0.144 0.000 1.097 298 E CA 0.108 56.615 56.400 0.178 0.000 0.773 298 E CB 1.462 31.259 29.700 0.162 0.000 1.453 298 E HN 0.517 nan 8.360 nan 0.000 0.388 299 S N 1.030 116.769 115.700 0.065 0.000 2.568 299 S HA 0.040 4.498 4.470 -0.019 0.000 0.282 299 S C 0.981 175.590 174.600 0.015 0.000 1.338 299 S CA -0.075 58.036 58.200 -0.147 0.000 1.045 299 S CB 0.449 63.218 63.200 -0.719 0.000 0.873 299 S HN 0.498 nan 8.310 nan 0.000 0.516 300 S N 3.349 119.074 115.700 0.041 0.000 2.618 300 S HA 0.139 4.598 4.470 -0.019 0.000 0.242 300 S C -0.445 174.408 174.600 0.421 0.000 0.972 300 S CA -0.671 57.678 58.200 0.248 0.000 1.004 300 S CB -0.871 62.389 63.200 0.100 0.000 0.778 300 S HN 0.809 nan 8.310 nan 0.000 0.459 301 W N 1.164 122.587 121.300 0.204 0.000 5.644 301 W HA -0.273 4.376 4.660 -0.019 0.000 0.428 301 W C 0.666 177.188 176.519 0.005 0.000 1.813 301 W CA -0.087 57.304 57.345 0.075 0.000 0.890 301 W CB -2.180 27.282 29.460 0.002 0.000 2.889 301 W HN 0.546 nan 8.180 nan 0.000 1.114 302 F N 1.499 121.482 119.950 0.055 0.000 2.146 302 F HA 0.219 4.735 4.527 -0.019 0.000 0.298 302 F C 1.600 177.345 175.800 -0.091 0.000 1.096 302 F CA 1.932 59.912 58.000 -0.033 0.000 1.275 302 F CB 0.177 39.214 39.000 0.062 0.000 1.008 302 F HN 0.127 nan 8.300 nan 0.000 0.480 303 G N -1.308 107.478 108.800 -0.022 0.000 2.523 303 G HA2 0.404 4.353 3.960 -0.019 0.000 0.291 303 G HA3 0.404 4.353 3.960 -0.019 0.000 0.291 303 G C -1.988 172.484 174.900 -0.714 0.000 1.450 303 G CA -0.937 43.810 45.100 -0.587 0.000 0.790 303 G HN -0.024 nan 8.290 nan 0.000 0.496 304 F N 1.611 121.159 119.950 -0.670 0.000 2.410 304 F HA 0.640 5.155 4.527 -0.019 0.000 0.349 304 F C 0.987 176.422 175.800 -0.609 0.000 1.117 304 F CA -0.864 56.743 58.000 -0.654 0.000 1.104 304 F CB 2.013 40.213 39.000 -1.333 0.000 1.122 304 F HN 0.462 nan 8.300 nan 0.000 0.483 305 S N 2.818 118.447 115.700 -0.119 0.000 2.608 305 S HA 0.834 5.293 4.470 -0.019 0.000 0.291 305 S C -1.147 173.284 174.600 -0.282 0.000 1.146 305 S CA -0.466 57.727 58.200 -0.012 0.000 1.043 305 S CB 1.038 64.347 63.200 0.182 0.000 1.037 305 S HN 0.353 nan 8.310 nan 0.000 0.520 306 F N 0.372 120.406 119.950 0.139 0.000 2.588 306 F HA 0.618 5.134 4.527 -0.018 0.000 0.310 306 F C -0.309 175.541 175.800 0.083 0.000 1.082 306 F CA -1.051 56.977 58.000 0.046 0.000 0.929 306 F CB 2.038 41.007 39.000 -0.053 0.000 1.254 306 F HN 0.522 nan 8.300 nan 0.000 0.455 307 I N 4.067 124.814 120.570 0.295 0.000 2.468 307 I HA 0.331 4.490 4.170 -0.019 0.000 0.284 307 I C -0.795 175.467 176.117 0.243 0.000 1.038 307 I CA -0.617 60.836 61.300 0.255 0.000 1.083 307 I CB 1.765 39.889 38.000 0.207 0.000 1.223 307 I HN 0.413 nan 8.210 nan 0.000 0.443 308 I N 6.949 127.674 120.570 0.258 0.000 2.664 308 I HA -0.026 4.133 4.170 -0.019 0.000 0.284 308 I C 0.899 177.193 176.117 0.295 0.000 1.154 308 I CA 0.309 61.757 61.300 0.247 0.000 1.402 308 I CB -0.062 38.050 38.000 0.186 0.000 1.395 308 I HN 0.386 nan 8.210 nan 0.000 0.545 309 K N 6.235 126.787 120.400 0.252 0.000 2.527 309 K HA -0.017 4.292 4.320 -0.019 0.000 0.278 309 K C 0.373 177.105 176.600 0.219 0.000 0.981 309 K CA 0.000 56.411 56.287 0.206 0.000 1.009 309 K CB 0.376 32.986 32.500 0.184 0.000 0.895 309 K HN 0.441 nan 8.250 nan 0.000 0.493 310 K N 3.023 123.525 120.400 0.170 0.000 2.315 310 K HA -0.052 4.257 4.320 -0.019 0.000 0.291 310 K C -0.928 175.751 176.600 0.132 0.000 1.074 310 K CA 0.508 56.915 56.287 0.200 0.000 0.936 310 K CB 0.110 32.663 32.500 0.087 0.000 1.049 310 K HN 0.591 nan 8.250 nan 0.000 0.471 311 D N 0.346 120.823 120.400 0.128 0.000 2.844 311 D HA -0.165 4.464 4.640 -0.019 0.000 0.194 311 D C 1.018 177.361 176.300 0.070 0.000 0.922 311 D CA 1.213 55.263 54.000 0.082 0.000 0.981 311 D CB -0.992 39.848 40.800 0.066 0.000 1.033 311 D HN 0.571 nan 8.370 nan 0.000 0.461 312 S N 0.063 115.818 115.700 0.091 0.000 2.359 312 S HA 0.070 4.528 4.470 -0.019 0.000 0.224 312 S C 2.026 176.637 174.600 0.018 0.000 1.035 312 S CA 2.360 60.608 58.200 0.079 0.000 1.018 312 S CB -0.123 63.155 63.200 0.130 0.000 0.876 312 S HN 1.338 nan 8.310 nan 0.000 0.448 313 G N -0.026 108.776 108.800 0.005 0.000 2.134 313 G HA2 -0.151 3.797 3.960 -0.019 0.000 0.209 313 G HA3 -0.151 3.797 3.960 -0.019 0.000 0.209 313 G C 0.097 174.954 174.900 -0.070 0.000 0.993 313 G CA 0.309 45.391 45.100 -0.029 0.000 0.669 313 G HN 1.720 nan 8.290 nan 0.000 0.519 314 V N -0.700 119.168 119.914 -0.078 0.000 2.581 314 V HA 0.862 4.971 4.120 -0.019 0.000 0.303 314 V C 0.261 176.320 176.094 -0.059 0.000 1.041 314 V CA -1.490 60.740 62.300 -0.117 0.000 0.907 314 V CB 1.786 33.464 31.823 -0.241 0.000 0.994 314 V HN 0.307 nan 8.190 nan 0.000 0.442 315 I N 5.811 126.346 120.570 -0.059 0.000 2.336 315 I HA 0.509 4.668 4.170 -0.019 0.000 0.292 315 I C 1.561 177.664 176.117 -0.023 0.000 0.991 315 I CA -0.713 60.564 61.300 -0.038 0.000 1.227 315 I CB 1.508 39.486 38.000 -0.036 0.000 1.366 315 I HN 0.815 nan 8.210 nan 0.000 0.466 316 R N 4.451 124.943 120.500 -0.013 0.000 2.168 316 R HA -0.223 4.106 4.340 -0.019 0.000 0.242 316 R C 1.859 178.162 176.300 0.005 0.000 1.123 316 R CA 1.922 58.026 56.100 0.005 0.000 0.928 316 R CB -0.186 30.116 30.300 0.004 0.000 0.873 316 R HN 0.560 nan 8.270 nan 0.000 0.434 317 K N 0.099 120.499 120.400 -0.001 0.000 2.163 317 K HA -0.236 4.073 4.320 -0.019 0.000 0.210 317 K C 1.994 178.595 176.600 0.000 0.000 1.048 317 K CA 1.676 57.964 56.287 0.001 0.000 0.928 317 K CB -0.139 32.357 32.500 -0.006 0.000 0.716 317 K HN 0.340 nan 8.250 nan 0.000 0.459 318 Q N 0.176 119.971 119.800 -0.009 0.000 2.123 318 Q HA 0.076 4.405 4.340 -0.019 0.000 0.196 318 Q C 2.435 178.431 176.000 -0.007 0.000 0.958 318 Q CA 0.618 56.414 55.803 -0.011 0.000 0.841 318 Q CB -0.353 28.370 28.738 -0.026 0.000 0.915 318 Q HN 0.314 nan 8.270 nan 0.000 0.455 319 L N -0.020 121.199 121.223 -0.007 0.000 1.956 319 L HA -0.231 4.098 4.340 -0.019 0.000 0.216 319 L C 2.423 179.292 176.870 -0.003 0.000 1.073 319 L CA 1.352 56.190 54.840 -0.004 0.000 0.762 319 L CB -0.951 41.108 42.059 0.000 0.000 0.889 319 L HN 0.044 nan 8.230 nan 0.000 0.433 320 V N -0.068 119.851 119.914 0.010 0.000 2.250 320 V HA -0.366 3.743 4.120 -0.019 0.000 0.250 320 V C 2.423 178.528 176.094 0.018 0.000 1.060 320 V CA 2.192 64.504 62.300 0.020 0.000 1.030 320 V CB -0.651 31.192 31.823 0.033 0.000 0.643 320 V HN 0.479 nan 8.190 nan 0.000 0.445 321 E N 0.241 120.450 120.200 0.015 0.000 2.065 321 E HA -0.278 4.061 4.350 -0.019 0.000 0.201 321 E C 2.064 178.675 176.600 0.017 0.000 1.016 321 E CA 1.930 58.340 56.400 0.017 0.000 0.818 321 E CB -0.390 29.317 29.700 0.012 0.000 0.749 321 E HN 0.755 nan 8.360 nan 0.000 0.453 322 N N 0.634 119.340 118.700 0.009 0.000 2.061 322 N HA -0.200 4.529 4.740 -0.019 0.000 0.193 322 N C 2.096 177.609 175.510 0.006 0.000 1.030 322 N CA 0.879 53.934 53.050 0.007 0.000 0.856 322 N CB -0.264 38.222 38.487 -0.001 0.000 1.023 322 N HN 0.080 nan 8.380 nan 0.000 0.424 323 L N 1.091 122.312 121.223 -0.003 0.000 1.990 323 L HA -0.226 4.103 4.340 -0.019 0.000 0.213 323 L C 1.925 178.815 176.870 0.033 0.000 1.072 323 L CA 1.524 56.361 54.840 -0.005 0.000 0.755 323 L CB -0.620 41.432 42.059 -0.012 0.000 0.889 323 L HN 0.213 nan 8.230 nan 0.000 0.432 324 N N -0.601 118.123 118.700 0.040 0.000 2.084 324 N HA -0.180 4.549 4.740 -0.019 0.000 0.190 324 N C 1.931 177.480 175.510 0.065 0.000 1.030 324 N CA 1.670 54.753 53.050 0.056 0.000 0.849 324 N CB -0.087 38.430 38.487 0.049 0.000 1.012 324 N HN 0.288 nan 8.380 nan 0.000 0.423 325 S N 0.516 116.249 115.700 0.055 0.000 2.387 325 S HA -0.174 4.285 4.470 -0.019 0.000 0.230 325 S C 1.983 176.638 174.600 0.092 0.000 1.035 325 S CA 1.182 59.419 58.200 0.062 0.000 1.014 325 S CB -0.541 62.688 63.200 0.049 0.000 0.836 325 S HN 0.441 nan 8.310 nan 0.000 0.466 326 A N 0.807 123.689 122.820 0.102 0.000 2.206 326 A HA 0.497 4.806 4.320 -0.019 0.000 0.211 326 A C 1.781 179.524 177.584 0.264 0.000 1.158 326 A CA 0.748 52.896 52.037 0.184 0.000 0.761 326 A CB -1.031 18.028 19.000 0.099 0.000 0.801 326 A HN 1.399 nan 8.150 nan 0.000 0.473 327 G N -1.170 107.738 108.800 0.180 0.000 2.131 327 G HA2 -0.191 3.758 3.960 -0.019 0.000 0.223 327 G HA3 -0.191 3.758 3.960 -0.019 0.000 0.223 327 G C -0.035 174.989 174.900 0.206 0.000 0.990 327 G CA 0.159 45.369 45.100 0.183 0.000 0.671 327 G HN 0.493 nan 8.290 nan 0.000 0.521 328 I N 0.901 121.566 120.570 0.159 0.000 2.339 328 I HA 0.382 4.541 4.170 -0.019 0.000 0.290 328 I C 0.462 176.611 176.117 0.054 0.000 0.994 328 I CA -0.699 60.661 61.300 0.101 0.000 1.191 328 I CB 1.554 39.569 38.000 0.025 0.000 1.343 328 I HN 0.073 nan 8.210 nan 0.000 0.458 329 E N 5.362 125.598 120.200 0.061 0.000 2.331 329 E HA 0.442 4.781 4.350 -0.019 0.000 0.272 329 E C -0.864 175.755 176.600 0.032 0.000 1.036 329 E CA -0.275 56.167 56.400 0.071 0.000 0.864 329 E CB 1.238 31.006 29.700 0.113 0.000 1.035 329 E HN 0.783 nan 8.360 nan 0.000 0.408 330 C N 1.866 121.212 119.300 0.077 0.000 3.321 330 C HA 0.877 5.326 4.460 -0.019 0.000 0.329 330 C C -1.102 173.987 174.990 0.165 0.000 1.394 330 C CA -0.954 58.126 59.018 0.105 0.000 1.291 330 C CB 1.102 28.887 27.740 0.074 0.000 1.606 330 C HN 1.075 nan 8.230 nan 0.000 0.463 331 R N -0.659 119.982 120.500 0.235 0.000 2.826 331 R HA 0.846 5.174 4.340 -0.019 0.000 0.269 331 R C -3.392 173.049 176.300 0.236 0.000 1.031 331 R CA -1.166 55.067 56.100 0.222 0.000 0.900 331 R CB 0.113 30.569 30.300 0.260 0.000 1.318 331 R HN 0.458 nan 8.270 nan 0.000 0.447 332 P HA 0.294 nan 4.420 nan 0.000 0.278 332 P C -0.458 176.923 177.300 0.135 0.000 1.266 332 P CA -0.623 62.569 63.100 0.153 0.000 0.807 332 P CB 0.482 32.247 31.700 0.108 0.000 1.094 333 I N 1.625 122.269 120.570 0.124 0.000 2.389 333 I HA -0.019 4.140 4.170 -0.019 0.000 0.295 333 I C 0.781 176.888 176.117 -0.017 0.000 1.117 333 I CA 0.250 61.582 61.300 0.054 0.000 1.317 333 I CB -0.859 37.210 38.000 0.114 0.000 1.431 333 I HN 0.247 nan 8.210 nan 0.000 0.521 334 V N 3.360 123.195 119.914 -0.133 0.000 0.689 334 V HA -0.427 3.682 4.120 -0.019 0.000 0.092 334 V C 1.307 177.460 176.094 0.098 0.000 0.794 334 V CA 1.966 64.246 62.300 -0.033 0.000 3.101 334 V CB -1.629 30.179 31.823 -0.025 0.000 0.198 334 V HN 0.905 nan 8.190 nan 0.000 0.106 335 T N -0.591 114.035 114.554 0.121 0.000 3.174 335 T HA 0.562 4.900 4.350 -0.019 0.000 0.269 335 T C 0.971 175.724 174.700 0.089 0.000 1.017 335 T CA 1.299 63.466 62.100 0.112 0.000 0.899 335 T CB 0.083 69.002 68.868 0.085 0.000 1.077 335 T HN 2.809 nan 8.240 nan 0.000 0.552 336 G N 2.379 111.229 108.800 0.083 0.000 2.539 336 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.256 336 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.256 336 G C -0.377 174.570 174.900 0.078 0.000 1.233 336 G CA -0.250 44.892 45.100 0.070 0.000 0.936 336 G HN 0.834 nan 8.290 nan 0.000 0.571 337 N N 0.823 119.546 118.700 0.040 0.000 2.401 337 N HA 0.383 5.112 4.740 -0.019 0.000 0.255 337 N C 0.987 176.488 175.510 -0.014 0.000 1.110 337 N CA -0.113 52.952 53.050 0.024 0.000 0.949 337 N CB 0.179 38.655 38.487 -0.018 0.000 1.110 337 N HN 0.497 nan 8.380 nan 0.000 0.490 338 F N 3.939 123.797 119.950 -0.154 0.000 2.161 338 F HA -0.117 4.399 4.527 -0.017 0.000 0.300 338 F C 1.645 177.198 175.800 -0.412 0.000 1.089 338 F CA 0.916 58.749 58.000 -0.279 0.000 1.282 338 F CB 0.125 38.899 39.000 -0.377 0.000 1.010 338 F HN 0.505 nan 8.300 nan 0.000 0.485 339 L N 0.727 121.699 121.223 -0.418 0.000 2.261 339 L HA -0.230 4.099 4.340 -0.019 0.000 0.216 339 L C 2.314 178.907 176.870 -0.461 0.000 1.114 339 L CA 1.794 56.298 54.840 -0.561 0.000 0.777 339 L CB -1.815 39.973 42.059 -0.452 0.000 0.910 339 L HN 0.294 nan 8.230 nan 0.000 0.440 340 K N 0.397 120.583 120.400 -0.356 0.000 2.360 340 K HA -0.135 4.174 4.320 -0.019 0.000 0.201 340 K C 0.524 176.922 176.600 -0.338 0.000 1.046 340 K CA 0.808 56.928 56.287 -0.277 0.000 0.945 340 K CB -0.103 32.282 32.500 -0.191 0.000 0.750 340 K HN 0.327 nan 8.250 nan 0.000 0.464 341 N N 2.490 120.873 118.700 -0.529 0.000 3.050 341 N HA -0.010 4.718 4.740 -0.019 0.000 0.289 341 N C 0.010 175.266 175.510 -0.424 0.000 1.209 341 N CA 0.238 52.987 53.050 -0.502 0.000 1.154 341 N CB 0.966 39.008 38.487 -0.742 0.000 1.444 341 N HN 0.228 nan 8.380 nan 0.000 0.529 342 T N 0.777 115.159 114.554 -0.287 0.000 2.565 342 T HA -0.222 4.117 4.350 -0.019 0.000 0.265 342 T C 1.090 175.692 174.700 -0.163 0.000 1.082 342 T CA 1.484 63.457 62.100 -0.212 0.000 1.173 342 T CB -0.201 68.586 68.868 -0.135 0.000 0.864 342 T HN 0.351 nan 8.240 nan 0.000 0.425 343 D N 0.279 120.611 120.400 -0.114 0.000 2.157 343 D HA -0.108 4.521 4.640 -0.019 0.000 0.191 343 D C 2.086 178.414 176.300 0.047 0.000 1.004 343 D CA 0.926 54.901 54.000 -0.042 0.000 0.854 343 D CB -0.755 40.031 40.800 -0.023 0.000 0.936 343 D HN 0.202 nan 8.370 nan 0.000 0.446 344 V N -0.077 119.856 119.914 0.031 0.000 2.591 344 V HA -0.094 4.015 4.120 -0.019 0.000 0.249 344 V C 2.084 178.351 176.094 0.288 0.000 1.053 344 V CA 0.950 63.378 62.300 0.213 0.000 1.068 344 V CB -0.173 31.731 31.823 0.135 0.000 0.689 344 V HN 0.188 nan 8.190 nan 0.000 0.462 345 L N -0.350 120.819 121.223 -0.090 0.000 2.362 345 L HA -0.117 4.212 4.340 -0.019 0.000 0.219 345 L C 2.439 179.358 176.870 0.082 0.000 1.134 345 L CA 0.957 55.656 54.840 -0.235 0.000 0.807 345 L CB -0.509 41.116 42.059 -0.724 0.000 0.927 345 L HN 0.229 nan 8.230 nan 0.000 0.447 346 K N -0.138 120.269 120.400 0.013 0.000 2.127 346 K HA -0.208 4.101 4.320 -0.019 0.000 0.208 346 K C 1.675 178.208 176.600 -0.111 0.000 1.047 346 K CA 1.800 58.015 56.287 -0.121 0.000 0.927 346 K CB -0.382 31.857 32.500 -0.436 0.000 0.716 346 K HN 0.309 nan 8.250 nan 0.000 0.450 347 Y N -1.538 118.899 120.300 0.229 0.000 2.519 347 Y HA 0.127 4.666 4.550 -0.019 0.000 0.287 347 Y C 0.429 176.466 175.900 0.229 0.000 1.128 347 Y CA -0.311 57.905 58.100 0.193 0.000 1.282 347 Y CB 0.034 38.559 38.460 0.108 0.000 1.027 347 Y HN -0.168 nan 8.280 nan 0.000 0.551 348 F N 0.429 120.531 119.950 0.253 0.000 2.368 348 F HA 0.238 4.754 4.527 -0.019 0.000 0.315 348 F C 0.261 176.253 175.800 0.320 0.000 1.145 348 F CA -1.485 56.681 58.000 0.276 0.000 1.095 348 F CB 0.428 39.582 39.000 0.257 0.000 1.286 348 F HN -0.217 nan 8.300 nan 0.000 0.530 349 D N 0.938 121.614 120.400 0.459 0.000 2.472 349 D HA 0.242 4.871 4.640 -0.019 0.000 0.234 349 D C -1.450 175.111 176.300 0.435 0.000 1.088 349 D CA -0.180 54.020 54.000 0.333 0.000 0.882 349 D CB -0.187 40.729 40.800 0.194 0.000 1.037 349 D HN 0.321 nan 8.370 nan 0.000 0.520 350 Y N 0.301 120.754 120.300 0.255 0.000 2.576 350 Y HA 0.777 5.316 4.550 -0.019 0.000 0.346 350 Y C -0.969 175.054 175.900 0.204 0.000 1.018 350 Y CA -1.180 57.093 58.100 0.287 0.000 1.050 350 Y CB 1.527 40.245 38.460 0.431 0.000 1.280 350 Y HN 0.082 nan 8.280 nan 0.000 0.474 351 T N 1.479 116.158 114.554 0.207 0.000 2.896 351 T HA 0.730 5.069 4.350 -0.019 0.000 0.297 351 T C -2.004 172.876 174.700 0.299 0.000 1.108 351 T CA -0.583 61.556 62.100 0.066 0.000 1.004 351 T CB 1.422 70.321 68.868 0.052 0.000 1.159 351 T HN 0.697 nan 8.240 nan 0.000 0.499 352 V N 4.311 124.338 119.914 0.188 0.000 2.487 352 V HA 0.393 4.502 4.120 -0.019 0.000 0.298 352 V C -0.153 176.053 176.094 0.186 0.000 1.028 352 V CA -0.966 61.488 62.300 0.256 0.000 0.860 352 V CB 1.465 33.383 31.823 0.159 0.000 0.991 352 V HN 0.916 nan 8.190 nan 0.000 0.427 353 H N 5.477 124.625 119.070 0.131 0.000 2.722 353 H HA 0.160 4.706 4.556 -0.018 0.000 0.328 353 H C 1.041 176.406 175.328 0.061 0.000 1.067 353 H CA 1.133 57.228 56.048 0.079 0.000 1.447 353 H CB 0.859 30.665 29.762 0.073 0.000 1.469 353 H HN 0.920 nan 8.280 nan 0.000 0.544 354 N N 3.876 122.293 118.700 -0.472 0.000 2.158 354 N HA -0.390 4.339 4.740 -0.019 0.000 0.156 354 N C -0.770 174.697 175.510 -0.073 0.000 0.401 354 N CA 2.835 55.713 53.050 -0.288 0.000 1.448 354 N CB -1.035 37.270 38.487 -0.304 0.000 1.330 354 N HN 0.962 nan 8.380 nan 0.000 0.408 355 N N -2.135 116.568 118.700 0.006 0.000 2.972 355 N HA 0.515 5.244 4.740 -0.019 0.000 0.262 355 N C -0.867 174.683 175.510 0.067 0.000 1.478 355 N CA -0.112 52.955 53.050 0.027 0.000 0.841 355 N CB 1.361 39.856 38.487 0.013 0.000 1.512 355 N HN 0.537 nan 8.380 nan 0.000 0.548 356 V N -3.428 116.517 119.914 0.052 0.000 2.838 356 V HA 0.402 4.511 4.120 -0.019 0.000 0.363 356 V C -0.068 176.060 176.094 0.058 0.000 1.324 356 V CA -0.493 61.844 62.300 0.062 0.000 1.220 356 V CB -0.004 31.848 31.823 0.050 0.000 1.328 356 V HN 0.566 nan 8.190 nan 0.000 0.595 357 D N 1.743 122.178 120.400 0.059 0.000 2.172 357 D HA -0.187 4.441 4.640 -0.019 0.000 0.196 357 D C 1.738 178.103 176.300 0.108 0.000 0.999 357 D CA 1.755 55.799 54.000 0.075 0.000 0.856 357 D CB 0.015 40.857 40.800 0.070 0.000 0.934 357 D HN 0.474 nan 8.370 nan 0.000 0.453 358 N N 0.711 119.463 118.700 0.088 0.000 2.084 358 N HA -0.101 4.628 4.740 -0.019 0.000 0.190 358 N C 1.813 177.398 175.510 0.125 0.000 1.030 358 N CA 1.408 54.514 53.050 0.093 0.000 0.849 358 N CB -0.447 38.070 38.487 0.049 0.000 1.012 358 N HN 0.164 nan 8.380 nan 0.000 0.423 359 A N 0.989 123.868 122.820 0.098 0.000 1.902 359 A HA -0.134 4.175 4.320 -0.019 0.000 0.217 359 A C 2.135 179.774 177.584 0.091 0.000 1.181 359 A CA 1.423 53.516 52.037 0.092 0.000 0.623 359 A CB -0.614 18.430 19.000 0.075 0.000 0.818 359 A HN 0.344 nan 8.150 nan 0.000 0.443 360 E N -1.744 118.502 120.200 0.076 0.000 2.118 360 E HA -0.242 4.096 4.350 -0.019 0.000 0.195 360 E C 1.757 178.399 176.600 0.070 0.000 0.992 360 E CA 1.542 57.971 56.400 0.049 0.000 0.804 360 E CB -0.266 29.459 29.700 0.041 0.000 0.741 360 E HN 0.760 nan 8.360 nan 0.000 0.458 361 Y N 0.824 121.138 120.300 0.023 0.000 2.163 361 Y HA -0.172 4.367 4.550 -0.018 0.000 0.288 361 Y C 2.077 178.002 175.900 0.041 0.000 1.136 361 Y CA 1.632 59.750 58.100 0.031 0.000 1.147 361 Y CB -0.237 38.244 38.460 0.036 0.000 0.987 361 Y HN 0.089 nan 8.280 nan 0.000 0.509 362 L N -0.365 121.054 121.223 0.327 0.000 2.083 362 L HA -0.193 4.136 4.340 -0.019 0.000 0.209 362 L C 2.219 179.157 176.870 0.112 0.000 1.083 362 L CA 2.201 57.184 54.840 0.237 0.000 0.752 362 L CB -0.729 41.437 42.059 0.179 0.000 0.899 362 L HN 0.269 nan 8.230 nan 0.000 0.433 363 D N 0.504 120.944 120.400 0.066 0.000 2.182 363 D HA -0.213 4.416 4.640 -0.019 0.000 0.201 363 D C 1.347 177.645 176.300 -0.003 0.000 0.986 363 D CA 1.488 55.504 54.000 0.027 0.000 0.847 363 D CB 0.201 41.003 40.800 0.003 0.000 0.942 363 D HN 0.592 nan 8.370 nan 0.000 0.467 364 K N -0.777 119.591 120.400 -0.053 0.000 2.374 364 K HA 0.170 4.479 4.320 -0.019 0.000 0.202 364 K C 0.764 177.309 176.600 -0.091 0.000 1.040 364 K CA -0.178 56.062 56.287 -0.077 0.000 1.085 364 K CB 0.727 33.164 32.500 -0.105 0.000 0.873 364 K HN 0.017 nan 8.250 nan 0.000 0.539 365 N N 1.076 119.724 118.700 -0.086 0.000 2.143 365 N HA 0.046 4.774 4.740 -0.019 0.000 0.222 365 N C 0.332 175.911 175.510 0.115 0.000 1.264 365 N CA 0.059 53.091 53.050 -0.029 0.000 0.897 365 N CB 1.529 39.938 38.487 -0.130 0.000 1.092 365 N HN 0.129 nan 8.380 nan 0.000 0.516 366 G N 1.149 110.031 108.800 0.137 0.000 2.425 366 G HA2 0.591 4.540 3.960 -0.019 0.000 0.302 366 G HA3 0.591 4.540 3.960 -0.019 0.000 0.302 366 G C -0.676 174.338 174.900 0.189 0.000 1.159 366 G CA -0.072 45.142 45.100 0.190 0.000 0.865 366 G HN 0.008 nan 8.290 nan 0.000 0.515 367 L N -0.558 120.818 121.223 0.254 0.000 2.479 367 L HA 0.777 5.106 4.340 -0.019 0.000 0.255 367 L C -0.980 176.118 176.870 0.380 0.000 1.026 367 L CA -1.578 53.432 54.840 0.284 0.000 0.842 367 L CB 1.385 43.587 42.059 0.238 0.000 1.444 367 L HN 0.538 nan 8.230 nan 0.000 0.409 368 F N 1.515 121.559 119.950 0.156 0.000 2.578 368 F HA 0.878 5.394 4.527 -0.019 0.000 0.311 368 F C -1.022 174.831 175.800 0.089 0.000 1.094 368 F CA -0.870 57.196 58.000 0.109 0.000 0.923 368 F CB 1.971 41.030 39.000 0.098 0.000 1.230 368 F HN 0.599 nan 8.300 nan 0.000 0.450 369 V N 2.652 122.180 119.914 -0.643 0.000 2.914 369 V HA 0.974 5.083 4.120 -0.019 0.000 0.314 369 V C 0.045 175.579 176.094 -0.933 0.000 1.084 369 V CA -0.346 61.624 62.300 -0.550 0.000 0.963 369 V CB 1.171 32.766 31.823 -0.379 0.000 1.025 369 V HN 1.180 nan 8.190 nan 0.000 0.432 370 G N 1.748 110.247 108.800 -0.502 0.000 2.569 370 G HA2 0.387 4.336 3.960 -0.019 0.000 0.249 370 G HA3 0.387 4.336 3.960 -0.019 0.000 0.249 370 G C -0.531 174.061 174.900 -0.514 0.000 1.216 370 G CA -0.243 44.588 45.100 -0.449 0.000 0.845 370 G HN 1.061 nan 8.290 nan 0.000 0.568 371 N N -0.691 117.538 118.700 -0.786 0.000 2.269 371 N HA 0.393 5.122 4.740 -0.019 0.000 0.304 371 N C -0.872 174.236 175.510 -0.670 0.000 1.072 371 N CA -0.641 51.947 53.050 -0.769 0.000 0.802 371 N CB 1.288 39.228 38.487 -0.912 0.000 1.348 371 N HN 0.503 nan 8.380 nan 0.000 0.484 372 H N 0.353 119.299 119.070 -0.206 0.000 2.864 372 H HA 0.232 4.777 4.556 -0.019 0.000 0.354 372 H C 0.103 175.313 175.328 -0.196 0.000 1.208 372 H CA -0.507 55.399 56.048 -0.237 0.000 1.191 372 H CB 1.176 30.794 29.762 -0.240 0.000 1.889 372 H HN 0.557 nan 8.280 nan 0.000 0.574 373 Q N 1.004 120.741 119.800 -0.106 0.000 2.373 373 Q HA 0.097 4.425 4.340 -0.019 0.000 0.206 373 Q C 0.294 176.234 176.000 -0.100 0.000 0.942 373 Q CA 0.405 56.124 55.803 -0.141 0.000 0.953 373 Q CB -0.568 27.878 28.738 -0.486 0.000 1.022 373 Q HN 0.596 nan 8.270 nan 0.000 0.502 374 I N -2.075 118.439 120.570 -0.094 0.000 2.646 374 I HA 0.473 4.632 4.170 -0.019 0.000 0.299 374 I C -0.353 175.658 176.117 -0.176 0.000 1.036 374 I CA -1.476 59.757 61.300 -0.112 0.000 1.074 374 I CB 2.026 39.963 38.000 -0.106 0.000 1.258 374 I HN -0.012 nan 8.210 nan 0.000 0.430 375 E N 5.726 125.772 120.200 -0.257 0.000 2.608 375 E HA -0.013 4.326 4.350 -0.019 0.000 0.259 375 E C -0.971 175.377 176.600 -0.420 0.000 0.951 375 E CA 0.345 56.451 56.400 -0.490 0.000 0.945 375 E CB 0.645 30.003 29.700 -0.569 0.000 0.916 375 E HN 0.818 nan 8.360 nan 0.000 0.477 376 L N 4.463 125.388 121.223 -0.498 0.000 3.267 376 L HA 0.183 4.512 4.340 -0.019 0.000 0.289 376 L C 0.356 177.184 176.870 -0.070 0.000 1.260 376 L CA -0.583 54.105 54.840 -0.253 0.000 1.034 376 L CB 0.005 41.933 42.059 -0.219 0.000 1.413 376 L HN 0.617 nan 8.230 nan 0.000 0.594 377 F N 0.957 120.787 119.950 -0.201 0.000 2.154 377 F HA -0.229 4.286 4.527 -0.019 0.000 0.301 377 F C 1.937 177.699 175.800 -0.062 0.000 1.087 377 F CA 1.290 59.058 58.000 -0.386 0.000 1.274 377 F CB -0.562 38.120 39.000 -0.530 0.000 1.009 377 F HN 0.229 nan 8.300 nan 0.000 0.485 378 D N -0.372 120.126 120.400 0.163 0.000 2.107 378 D HA -0.097 4.532 4.640 -0.019 0.000 0.204 378 D C 2.081 178.518 176.300 0.227 0.000 0.978 378 D CA 1.178 55.277 54.000 0.165 0.000 0.852 378 D CB -0.220 40.626 40.800 0.078 0.000 1.008 378 D HN 0.056 nan 8.370 nan 0.000 0.458 379 E N 0.245 120.543 120.200 0.163 0.000 2.169 379 E HA -0.195 4.144 4.350 -0.019 0.000 0.202 379 E C 2.005 178.883 176.600 0.462 0.000 1.016 379 E CA 0.747 57.292 56.400 0.241 0.000 0.817 379 E CB -0.203 29.423 29.700 -0.123 0.000 0.736 379 E HN 0.391 nan 8.360 nan 0.000 0.462 380 I N 0.432 121.251 120.570 0.414 0.000 2.235 380 I HA -0.204 3.954 4.170 -0.019 0.000 0.241 380 I C 1.657 178.000 176.117 0.377 0.000 1.085 380 I CA 0.965 62.570 61.300 0.508 0.000 1.378 380 I CB -0.091 38.236 38.000 0.544 0.000 1.076 380 I HN -0.009 nan 8.210 nan 0.000 0.415 381 D N 0.083 120.695 120.400 0.354 0.000 2.172 381 D HA -0.281 4.348 4.640 -0.019 0.000 0.196 381 D C 1.882 178.314 176.300 0.219 0.000 0.999 381 D CA 1.513 55.640 54.000 0.211 0.000 0.856 381 D CB -0.320 40.628 40.800 0.248 0.000 0.934 381 D HN 0.351 nan 8.370 nan 0.000 0.453 382 Y N 0.807 121.206 120.300 0.166 0.000 2.242 382 Y HA -0.105 4.434 4.550 -0.019 0.000 0.291 382 Y C 2.102 178.102 175.900 0.167 0.000 1.137 382 Y CA 0.766 58.954 58.100 0.147 0.000 1.181 382 Y CB -0.576 37.982 38.460 0.164 0.000 0.989 382 Y HN -0.055 nan 8.280 nan 0.000 0.527 383 L N 0.592 121.920 121.223 0.177 0.000 2.083 383 L HA -0.133 4.196 4.340 -0.019 0.000 0.209 383 L C 2.533 179.481 176.870 0.129 0.000 1.083 383 L CA 1.913 56.822 54.840 0.115 0.000 0.752 383 L CB -0.583 41.700 42.059 0.374 0.000 0.899 383 L HN 0.152 nan 8.230 nan 0.000 0.433 384 R N -0.623 119.923 120.500 0.077 0.000 2.189 384 R HA -0.078 4.251 4.340 -0.019 0.000 0.218 384 R C 1.990 178.226 176.300 -0.107 0.000 1.074 384 R CA 1.037 57.042 56.100 -0.159 0.000 0.991 384 R CB -0.203 29.737 30.300 -0.599 0.000 0.883 384 R HN 0.362 nan 8.270 nan 0.000 0.457 385 E N -0.399 119.755 120.200 -0.078 0.000 2.122 385 E HA -0.055 4.283 4.350 -0.019 0.000 0.190 385 E C 1.867 178.425 176.600 -0.070 0.000 0.977 385 E CA 1.078 57.443 56.400 -0.059 0.000 0.820 385 E CB 0.010 29.705 29.700 -0.008 0.000 0.770 385 E HN 0.179 nan 8.360 nan 0.000 0.462 386 V N 1.260 121.078 119.914 -0.160 0.000 2.427 386 V HA -0.161 3.948 4.120 -0.019 0.000 0.248 386 V C 1.868 177.942 176.094 -0.034 0.000 1.051 386 V CA 1.052 63.264 62.300 -0.146 0.000 1.048 386 V CB -0.259 31.397 31.823 -0.278 0.000 0.666 386 V HN 0.165 nan 8.190 nan 0.000 0.456 387 L N 0.658 121.879 121.223 -0.003 0.000 2.955 387 L HA 0.174 4.503 4.340 -0.019 0.000 0.238 387 L C 0.844 177.830 176.870 0.192 0.000 1.359 387 L CA 0.164 55.051 54.840 0.080 0.000 1.214 387 L CB -0.396 41.646 42.059 -0.028 0.000 1.600 387 L HN 0.108 nan 8.230 nan 0.000 0.442 388 K N 0.000 120.482 120.400 0.137 0.000 2.780 388 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 388 K CA 0.000 56.350 56.287 0.105 0.000 0.838 388 K CB 0.000 32.515 32.500 0.025 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543