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 2i6a_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVRENILFGM GNPLLDISAV VDKDFLDKYS LKPNDQILAE DKHKELFDEL DATA SEQUENCE VKKFKVEYHA GGSTQNSIKV AQWMIQQPHK AATFFGCIGI DKFGEILKRK DATA SEQUENCE AAEAHVDAHY YEQNEQPTGT CAACITGDNR SLIANLAAAN CYKKEKHLDL DATA SEQUENCE EKNWMLVEKA RVCYIAGFFL TVSPESVLKV AHHASENNRI FTLNLSAPFI DATA SEQUENCE SQFYKESLMK VMPYVDILFG NETEAATFAR EQGFETKDIK EIAKKTQALP DATA SEQUENCE KMNSKRQRIV IFTQGRDDTI MATESEVTAF AVLDQDQKEI IDTNGAGDAF DATA SEQUENCE VGGFLSQLVS DKPLTECIRA GHYAASIIIR RTGCTFPEKP DFH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.025 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 3 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 4 V N 0.125 120.026 119.914 -0.022 0.000 2.638 4 V HA 0.929 5.061 4.120 0.020 0.000 0.306 4 V C -0.150 175.941 176.094 -0.005 0.000 1.052 4 V CA -1.112 61.180 62.300 -0.013 0.000 0.885 4 V CB 1.265 33.080 31.823 -0.014 0.000 0.999 4 V HN 0.418 nan 8.190 nan 0.000 0.424 5 R N 2.703 123.204 120.500 0.002 0.000 2.697 5 R HA 0.493 4.845 4.340 0.020 0.000 0.262 5 R C 0.212 176.526 176.300 0.022 0.000 1.255 5 R CA -0.610 55.495 56.100 0.009 0.000 1.136 5 R CB 0.017 30.323 30.300 0.009 0.000 1.169 5 R HN 0.853 nan 8.270 nan 0.000 0.594 6 E N 0.580 120.799 120.200 0.032 0.000 2.343 6 E HA 0.153 4.515 4.350 0.020 0.000 0.269 6 E C -0.608 176.025 176.600 0.054 0.000 1.047 6 E CA -0.334 56.097 56.400 0.052 0.000 0.874 6 E CB 0.271 30.011 29.700 0.066 0.000 1.033 6 E HN 0.598 nan 8.360 nan 0.000 0.409 7 N N 0.031 118.773 118.700 0.070 0.000 2.878 7 N HA -0.227 4.525 4.740 0.020 0.000 0.247 7 N C 0.530 176.074 175.510 0.057 0.000 1.021 7 N CA 0.713 53.807 53.050 0.072 0.000 0.873 7 N CB -1.259 37.265 38.487 0.062 0.000 1.128 7 N HN 0.631 nan 8.380 nan 0.000 0.571 8 I N 0.134 120.733 120.570 0.048 0.000 2.756 8 I HA -0.064 4.118 4.170 0.020 0.000 0.262 8 I C 0.309 176.462 176.117 0.059 0.000 1.225 8 I CA 1.109 62.434 61.300 0.043 0.000 1.472 8 I CB 0.150 38.168 38.000 0.029 0.000 1.094 8 I HN 0.225 nan 8.210 nan 0.000 0.454 9 L N 0.645 121.909 121.223 0.069 0.000 2.356 9 L HA 0.356 4.708 4.340 0.020 0.000 0.277 9 L C -1.377 175.554 176.870 0.102 0.000 0.996 9 L CA -0.641 54.245 54.840 0.077 0.000 0.822 9 L CB 2.134 44.218 42.059 0.042 0.000 1.256 9 L HN -0.111 nan 8.230 nan 0.000 0.413 10 F N 3.548 123.480 119.950 -0.030 0.000 2.522 10 F HA 0.828 5.366 4.527 0.019 0.000 0.324 10 F C -0.062 175.700 175.800 -0.063 0.000 1.077 10 F CA -0.268 57.669 58.000 -0.105 0.000 0.944 10 F CB 2.115 41.008 39.000 -0.179 0.000 1.175 10 F HN 0.402 nan 8.300 nan 0.000 0.468 11 G N 5.610 113.543 108.800 -1.445 0.000 2.733 11 G HA2 0.603 4.575 3.960 0.020 0.000 0.297 11 G HA3 0.603 4.575 3.960 0.020 0.000 0.297 11 G C -1.941 172.149 174.900 -1.349 0.000 1.422 11 G CA -0.981 43.538 45.100 -0.969 0.000 0.942 11 G HN 0.908 nan 8.290 nan 0.000 0.510 12 M N 0.879 119.930 119.600 -0.914 0.000 2.421 12 M HA 0.876 5.368 4.480 0.020 0.000 0.287 12 M C -0.353 175.369 176.300 -0.964 0.000 1.183 12 M CA -0.541 54.150 55.300 -1.015 0.000 0.916 12 M CB 2.272 34.412 32.600 -0.767 0.000 1.701 12 M HN 1.609 nan 8.290 nan 0.000 0.470 13 G N 1.256 109.375 108.800 -1.135 0.000 2.341 13 G HA2 0.265 4.237 3.960 0.020 0.000 0.299 13 G HA3 0.265 4.237 3.960 0.020 0.000 0.299 13 G C -1.999 172.764 174.900 -0.228 0.000 1.274 13 G CA -0.932 43.724 45.100 -0.740 0.000 0.853 13 G HN 0.720 nan 8.290 nan 0.000 0.493 14 N N 2.344 121.143 118.700 0.166 0.000 2.401 14 N HA 0.357 5.109 4.740 0.020 0.000 0.255 14 N C -2.523 173.132 175.510 0.242 0.000 1.110 14 N CA -0.965 52.225 53.050 0.234 0.000 0.949 14 N CB 1.423 40.026 38.487 0.193 0.000 1.110 14 N HN 0.156 nan 8.380 nan 0.000 0.490 15 P HA 0.208 nan 4.420 nan 0.000 0.277 15 P C -0.335 177.042 177.300 0.128 0.000 1.354 15 P CA 0.017 63.291 63.100 0.291 0.000 0.891 15 P CB 0.463 32.421 31.700 0.430 0.000 1.058 16 L N 3.238 124.496 121.223 0.059 0.000 2.322 16 L HA 0.565 4.917 4.340 0.020 0.000 0.269 16 L C 0.231 177.086 176.870 -0.025 0.000 1.012 16 L CA -1.341 53.506 54.840 0.012 0.000 0.815 16 L CB 1.651 43.704 42.059 -0.010 0.000 1.295 16 L HN 0.145 nan 8.230 nan 0.000 0.438 17 L N 1.250 122.439 121.223 -0.056 0.000 2.298 17 L HA 0.423 4.775 4.340 0.020 0.000 0.284 17 L C -0.866 175.958 176.870 -0.078 0.000 1.013 17 L CA -0.220 54.547 54.840 -0.123 0.000 0.824 17 L CB 0.976 42.843 42.059 -0.321 0.000 1.221 17 L HN 0.378 nan 8.230 nan 0.000 0.418 18 D N 6.255 126.638 120.400 -0.030 0.000 2.390 18 D HA 0.286 4.938 4.640 0.020 0.000 0.249 18 D C -0.205 176.098 176.300 0.006 0.000 1.144 18 D CA 0.688 54.692 54.000 0.006 0.000 0.880 18 D CB 1.220 42.032 40.800 0.020 0.000 1.182 18 D HN 0.420 nan 8.370 nan 0.000 0.451 19 I N 1.726 122.298 120.570 0.004 0.000 2.390 19 I HA 0.135 4.317 4.170 0.020 0.000 0.283 19 I C 0.175 176.228 176.117 -0.108 0.000 1.016 19 I CA -0.620 60.633 61.300 -0.078 0.000 1.151 19 I CB 1.031 39.044 38.000 0.021 0.000 1.293 19 I HN 0.165 nan 8.210 nan 0.000 0.458 20 S N 5.043 120.655 115.700 -0.146 0.000 2.532 20 S HA 0.960 5.442 4.470 0.020 0.000 0.301 20 S C -0.572 173.936 174.600 -0.153 0.000 1.083 20 S CA -0.521 57.606 58.200 -0.121 0.000 1.025 20 S CB 2.632 65.794 63.200 -0.063 0.000 1.056 20 S HN 0.774 nan 8.310 nan 0.000 0.494 21 A N 1.800 124.521 122.820 -0.165 0.000 2.610 21 A HA 0.710 5.042 4.320 0.020 0.000 0.291 21 A C -1.200 176.277 177.584 -0.177 0.000 1.086 21 A CA -0.769 51.170 52.037 -0.162 0.000 0.677 21 A CB 1.161 20.036 19.000 -0.209 0.000 1.278 21 A HN 1.026 nan 8.150 nan 0.000 0.414 22 V N 1.658 121.507 119.914 -0.108 0.000 2.432 22 V HA 0.514 4.646 4.120 0.020 0.000 0.275 22 V C 0.611 176.620 176.094 -0.140 0.000 1.043 22 V CA 0.207 62.454 62.300 -0.088 0.000 0.925 22 V CB 0.722 32.538 31.823 -0.012 0.000 0.985 22 V HN 1.236 nan 8.190 nan 0.000 0.466 23 V N 2.039 121.811 119.914 -0.237 0.000 3.285 23 V HA 0.858 4.990 4.120 0.020 0.000 0.302 23 V C -0.964 175.135 176.094 0.009 0.000 1.247 23 V CA -0.779 61.293 62.300 -0.381 0.000 1.035 23 V CB 2.311 33.680 31.823 -0.757 0.000 1.223 23 V HN 0.811 nan 8.190 nan 0.000 0.475 24 D N -1.401 119.076 120.400 0.128 0.000 2.601 24 D HA 0.280 4.933 4.640 0.020 0.000 0.230 24 D C 0.374 176.783 176.300 0.183 0.000 1.106 24 D CA -0.644 53.458 54.000 0.170 0.000 0.873 24 D CB 2.178 43.102 40.800 0.206 0.000 1.515 24 D HN 0.653 nan 8.370 nan 0.000 0.468 25 K N 0.426 120.899 120.400 0.122 0.000 2.293 25 K HA -0.220 4.112 4.320 0.020 0.000 0.204 25 K C 0.525 177.191 176.600 0.111 0.000 1.045 25 K CA 1.751 58.097 56.287 0.099 0.000 0.933 25 K CB 0.010 32.549 32.500 0.065 0.000 0.736 25 K HN 0.276 nan 8.250 nan 0.000 0.463 26 D N -0.677 119.813 120.400 0.149 0.000 2.194 26 D HA -0.086 4.566 4.640 0.020 0.000 0.204 26 D C 1.313 177.721 176.300 0.180 0.000 0.964 26 D CA 0.582 54.662 54.000 0.134 0.000 0.846 26 D CB -0.122 40.760 40.800 0.138 0.000 0.962 26 D HN 0.189 nan 8.370 nan 0.000 0.490 27 F N 1.295 121.318 119.950 0.121 0.000 2.113 27 F HA -0.060 4.479 4.527 0.020 0.000 0.297 27 F C 1.991 177.886 175.800 0.158 0.000 1.103 27 F CA 1.089 59.185 58.000 0.161 0.000 1.248 27 F CB -0.350 38.699 39.000 0.082 0.000 0.999 27 F HN -0.120 nan 8.300 nan 0.000 0.475 28 L N -0.217 121.058 121.223 0.086 0.000 2.042 28 L HA -0.240 4.112 4.340 0.020 0.000 0.210 28 L C 2.008 178.867 176.870 -0.018 0.000 1.076 28 L CA 1.623 56.467 54.840 0.005 0.000 0.749 28 L CB -0.889 41.199 42.059 0.049 0.000 0.893 28 L HN 0.084 nan 8.230 nan 0.000 0.432 29 D N -0.210 120.184 120.400 -0.010 0.000 2.224 29 D HA -0.128 4.524 4.640 0.020 0.000 0.205 29 D C 2.153 178.392 176.300 -0.101 0.000 0.965 29 D CA 0.845 54.826 54.000 -0.032 0.000 0.852 29 D CB 0.009 40.803 40.800 -0.011 0.000 0.947 29 D HN 0.048 nan 8.370 nan 0.000 0.494 30 K N -0.244 120.046 120.400 -0.184 0.000 2.097 30 K HA -0.075 4.257 4.320 0.020 0.000 0.206 30 K C 0.941 177.219 176.600 -0.537 0.000 1.049 30 K CA 0.883 56.932 56.287 -0.395 0.000 0.933 30 K CB -0.241 31.919 32.500 -0.568 0.000 0.717 30 K HN 0.288 nan 8.250 nan 0.000 0.442 31 Y N 0.672 120.857 120.300 -0.192 0.000 2.625 31 Y HA 0.153 4.716 4.550 0.021 0.000 0.285 31 Y C 0.014 175.889 175.900 -0.041 0.000 1.168 31 Y CA -0.268 57.756 58.100 -0.126 0.000 1.250 31 Y CB -0.336 38.007 38.460 -0.194 0.000 1.130 31 Y HN -0.067 nan 8.280 nan 0.000 0.526 32 S N -0.171 115.545 115.700 0.027 0.000 3.410 32 S HA -0.247 4.235 4.470 0.020 0.000 0.369 32 S C -0.246 174.396 174.600 0.070 0.000 0.961 32 S CA 0.284 58.505 58.200 0.035 0.000 1.248 32 S CB -2.536 60.678 63.200 0.023 0.000 0.914 32 S HN 0.427 nan 8.310 nan 0.000 0.497 33 L N 0.260 121.512 121.223 0.049 0.000 2.375 33 L HA 0.530 4.882 4.340 0.020 0.000 0.268 33 L C 0.711 177.597 176.870 0.026 0.000 1.058 33 L CA -0.918 53.941 54.840 0.031 0.000 0.803 33 L CB 0.826 42.876 42.059 -0.016 0.000 1.212 33 L HN 0.172 nan 8.230 nan 0.000 0.451 34 K N 2.049 122.465 120.400 0.028 0.000 2.185 34 K HA 0.274 4.606 4.320 0.020 0.000 0.269 34 K C -1.762 174.852 176.600 0.022 0.000 0.987 34 K CA -1.706 54.598 56.287 0.029 0.000 0.865 34 K CB 1.578 34.101 32.500 0.038 0.000 1.090 34 K HN 0.276 nan 8.250 nan 0.000 0.450 35 P HA -0.276 nan 4.420 nan 0.000 0.222 35 P C -0.394 176.914 177.300 0.013 0.000 1.155 35 P CA 1.646 64.756 63.100 0.017 0.000 0.890 35 P CB 0.151 31.861 31.700 0.017 0.000 0.790 36 N N -0.622 118.090 118.700 0.019 0.000 2.519 36 N HA 0.413 5.165 4.740 0.020 0.000 0.286 36 N C -1.489 174.043 175.510 0.035 0.000 1.079 36 N CA -0.425 52.638 53.050 0.021 0.000 0.878 36 N CB 1.218 39.715 38.487 0.017 0.000 1.375 36 N HN -0.124 nan 8.380 nan 0.000 0.514 37 D N 0.777 121.205 120.400 0.046 0.000 2.808 37 D HA 0.232 4.884 4.640 0.020 0.000 0.294 37 D C -1.748 174.614 176.300 0.103 0.000 1.278 37 D CA -0.229 53.817 54.000 0.076 0.000 0.756 37 D CB 1.112 41.955 40.800 0.071 0.000 1.271 37 D HN 0.342 nan 8.370 nan 0.000 0.425 38 Q N 0.722 120.627 119.800 0.175 0.000 2.269 38 Q HA 0.625 4.977 4.340 0.020 0.000 0.263 38 Q C -0.759 175.469 176.000 0.381 0.000 0.983 38 Q CA -0.651 55.304 55.803 0.254 0.000 0.777 38 Q CB 2.332 31.265 28.738 0.324 0.000 1.273 38 Q HN 0.535 nan 8.270 nan 0.000 0.440 39 I N -1.627 119.076 120.570 0.222 0.000 3.191 39 I HA 0.597 4.779 4.170 0.020 0.000 0.313 39 I C -1.379 174.675 176.117 -0.105 0.000 1.193 39 I CA -1.346 59.979 61.300 0.042 0.000 0.968 39 I CB 1.796 39.787 38.000 -0.015 0.000 1.262 39 I HN 0.384 nan 8.210 nan 0.000 0.456 40 L N 2.886 123.897 121.223 -0.352 0.000 2.325 40 L HA 0.671 5.023 4.340 0.020 0.000 0.279 40 L C 0.689 177.512 176.870 -0.079 0.000 1.054 40 L CA -0.817 53.898 54.840 -0.208 0.000 0.804 40 L CB 1.701 43.589 42.059 -0.285 0.000 1.200 40 L HN 0.923 nan 8.230 nan 0.000 0.436 41 A N 3.596 126.427 122.820 0.019 0.000 2.483 41 A HA 0.273 4.605 4.320 0.020 0.000 0.238 41 A C 0.049 177.780 177.584 0.245 0.000 1.070 41 A CA -0.076 52.058 52.037 0.161 0.000 0.770 41 A CB 0.199 19.344 19.000 0.242 0.000 1.008 41 A HN 0.752 nan 8.150 nan 0.000 0.497 42 E N 0.691 121.189 120.200 0.497 0.000 2.370 42 E HA 0.193 4.555 4.350 0.020 0.000 0.259 42 E C -0.227 176.413 176.600 0.067 0.000 0.947 42 E CA -0.873 55.622 56.400 0.157 0.000 0.809 42 E CB 0.604 30.313 29.700 0.016 0.000 1.300 42 E HN 0.660 nan 8.360 nan 0.000 0.419 43 D N 0.743 121.137 120.400 -0.010 0.000 2.144 43 D HA -0.134 4.518 4.640 0.020 0.000 0.199 43 D C 0.919 177.204 176.300 -0.025 0.000 0.984 43 D CA 1.304 55.303 54.000 -0.001 0.000 0.834 43 D CB 0.125 40.918 40.800 -0.012 0.000 0.955 43 D HN 0.343 nan 8.370 nan 0.000 0.465 44 K N 0.270 120.578 120.400 -0.154 0.000 2.632 44 K HA -0.019 4.313 4.320 0.020 0.000 0.196 44 K C 0.810 177.304 176.600 -0.177 0.000 1.023 44 K CA 0.633 56.807 56.287 -0.189 0.000 1.098 44 K CB 0.027 32.358 32.500 -0.282 0.000 0.862 44 K HN 0.256 nan 8.250 nan 0.000 0.504 45 H N 0.067 119.217 119.070 0.134 0.000 3.457 45 H HA 0.186 4.754 4.556 0.020 0.000 0.255 45 H C 1.119 176.530 175.328 0.138 0.000 1.082 45 H CA -0.306 55.800 56.048 0.096 0.000 1.189 45 H CB 0.515 30.318 29.762 0.068 0.000 1.511 45 H HN 0.093 nan 8.280 nan 0.000 0.527 46 K N 1.310 121.871 120.400 0.267 0.000 2.107 46 K HA -0.240 4.092 4.320 0.020 0.000 0.211 46 K C 1.749 178.504 176.600 0.259 0.000 1.049 46 K CA 1.752 58.187 56.287 0.247 0.000 0.927 46 K CB 0.082 32.673 32.500 0.151 0.000 0.714 46 K HN 0.325 nan 8.250 nan 0.000 0.452 47 E N 0.849 121.197 120.200 0.246 0.000 2.268 47 E HA -0.122 4.240 4.350 0.020 0.000 0.195 47 E C 1.988 178.711 176.600 0.204 0.000 0.995 47 E CA 0.199 56.762 56.400 0.271 0.000 0.836 47 E CB 0.034 29.950 29.700 0.360 0.000 0.763 47 E HN 0.238 nan 8.360 nan 0.000 0.491 48 L N -0.169 120.977 121.223 -0.127 0.000 2.012 48 L HA -0.202 4.150 4.340 0.020 0.000 0.210 48 L C 1.811 178.508 176.870 -0.288 0.000 1.073 48 L CA 1.395 55.786 54.840 -0.747 0.000 0.748 48 L CB -0.191 41.184 42.059 -1.141 0.000 0.891 48 L HN 0.157 nan 8.230 nan 0.000 0.431 49 F N 0.125 120.067 119.950 -0.013 0.000 2.186 49 F HA -0.218 4.321 4.527 0.020 0.000 0.299 49 F C 2.371 178.236 175.800 0.107 0.000 1.090 49 F CA 1.363 59.395 58.000 0.054 0.000 1.307 49 F CB -0.567 38.466 39.000 0.055 0.000 1.019 49 F HN 0.172 nan 8.300 nan 0.000 0.489 50 D N 0.328 120.894 120.400 0.277 0.000 2.097 50 D HA -0.178 4.474 4.640 0.020 0.000 0.197 50 D C 2.060 178.485 176.300 0.208 0.000 0.984 50 D CA 1.735 55.868 54.000 0.221 0.000 0.826 50 D CB -0.513 40.401 40.800 0.190 0.000 0.973 50 D HN 0.539 nan 8.370 nan 0.000 0.460 51 E N 0.671 121.018 120.200 0.246 0.000 2.358 51 E HA -0.079 4.283 4.350 0.020 0.000 0.195 51 E C 2.206 178.984 176.600 0.296 0.000 1.010 51 E CA 0.170 56.740 56.400 0.283 0.000 0.856 51 E CB -0.274 29.652 29.700 0.377 0.000 0.795 51 E HN 0.146 nan 8.360 nan 0.000 0.504 52 L N 1.228 122.586 121.223 0.225 0.000 2.027 52 L HA -0.121 4.231 4.340 0.020 0.000 0.206 52 L C 2.192 179.146 176.870 0.139 0.000 1.074 52 L CA 1.433 56.293 54.840 0.034 0.000 0.745 52 L CB -0.232 41.767 42.059 -0.101 0.000 0.898 52 L HN 0.088 nan 8.230 nan 0.000 0.433 53 V N -0.619 119.378 119.914 0.138 0.000 2.453 53 V HA -0.172 3.960 4.120 0.020 0.000 0.247 53 V C 2.512 178.680 176.094 0.124 0.000 1.048 53 V CA 1.799 64.179 62.300 0.133 0.000 1.049 53 V CB -0.903 31.030 31.823 0.184 0.000 0.672 53 V HN 0.414 nan 8.190 nan 0.000 0.457 54 K N 0.405 120.881 120.400 0.127 0.000 2.103 54 K HA -0.024 4.308 4.320 0.020 0.000 0.204 54 K C 1.906 178.516 176.600 0.016 0.000 1.052 54 K CA 0.961 57.298 56.287 0.084 0.000 0.945 54 K CB -0.049 32.508 32.500 0.095 0.000 0.722 54 K HN 0.427 nan 8.250 nan 0.000 0.443 55 K N -0.486 119.908 120.400 -0.009 0.000 2.355 55 K HA 0.156 4.488 4.320 0.020 0.000 0.198 55 K C -0.194 176.007 176.600 -0.666 0.000 1.039 55 K CA 0.138 56.232 56.287 -0.323 0.000 1.075 55 K CB 0.570 32.800 32.500 -0.449 0.000 0.870 55 K HN -0.070 nan 8.250 nan 0.000 0.540 56 F N 0.825 120.707 119.950 -0.114 0.000 2.620 56 F HA 0.340 4.878 4.527 0.019 0.000 0.320 56 F C 0.134 175.875 175.800 -0.099 0.000 1.069 56 F CA -1.219 56.701 58.000 -0.134 0.000 0.953 56 F CB 1.074 39.936 39.000 -0.230 0.000 1.322 56 F HN -0.446 nan 8.300 nan 0.000 0.479 57 K N 1.768 122.234 120.400 0.110 0.000 2.142 57 K HA 0.306 4.638 4.320 0.020 0.000 0.250 57 K C -0.527 176.065 176.600 -0.013 0.000 1.148 57 K CA -0.173 56.134 56.287 0.035 0.000 1.040 57 K CB 0.739 33.256 32.500 0.028 0.000 1.569 57 K HN 0.391 nan 8.250 nan 0.000 0.361 58 V N 2.165 122.041 119.914 -0.064 0.000 2.834 58 V HA 0.140 4.272 4.120 0.020 0.000 0.301 58 V C -0.053 175.839 176.094 -0.336 0.000 1.066 58 V CA -0.034 62.145 62.300 -0.202 0.000 1.052 58 V CB 1.285 32.963 31.823 -0.242 0.000 1.021 58 V HN 0.624 nan 8.190 nan 0.000 0.480 59 E N 2.900 122.847 120.200 -0.422 0.000 2.392 59 E HA 0.494 4.856 4.350 0.020 0.000 0.269 59 E C -2.049 174.183 176.600 -0.613 0.000 0.924 59 E CA -0.591 55.547 56.400 -0.436 0.000 0.784 59 E CB 2.528 32.135 29.700 -0.155 0.000 1.292 59 E HN 0.650 nan 8.360 nan 0.000 0.447 60 Y N 0.425 120.536 120.300 -0.315 0.000 2.409 60 Y HA 0.448 5.011 4.550 0.022 0.000 0.343 60 Y C -0.161 175.363 175.900 -0.626 0.000 0.973 60 Y CA -0.698 57.181 58.100 -0.369 0.000 1.064 60 Y CB 1.522 39.786 38.460 -0.326 0.000 1.207 60 Y HN 0.331 nan 8.280 nan 0.000 0.452 61 H N 0.875 119.939 119.070 -0.010 0.000 3.026 61 H HA 0.500 5.068 4.556 0.020 0.000 0.352 61 H C -0.757 174.520 175.328 -0.086 0.000 1.090 61 H CA -1.127 54.883 56.048 -0.063 0.000 1.268 61 H CB 1.890 31.604 29.762 -0.081 0.000 1.816 61 H HN 0.884 nan 8.280 nan 0.000 0.518 62 A N 2.327 125.152 122.820 0.008 0.000 2.565 62 A HA 0.454 4.786 4.320 0.020 0.000 0.237 62 A C 0.842 178.405 177.584 -0.036 0.000 1.053 62 A CA 1.021 53.035 52.037 -0.038 0.000 0.755 62 A CB 0.068 19.033 19.000 -0.058 0.000 0.980 62 A HN 0.818 nan 8.150 nan 0.000 0.506 63 G N -0.021 108.750 108.800 -0.048 0.000 3.195 63 G HA2 0.764 4.736 3.960 0.020 0.000 0.217 63 G HA3 0.764 4.736 3.960 0.020 0.000 0.217 63 G C 0.220 175.082 174.900 -0.063 0.000 1.166 63 G CA -0.150 44.917 45.100 -0.054 0.000 0.812 63 G HN 2.359 nan 8.290 nan 0.000 0.617 64 G N -1.138 107.635 108.800 -0.045 0.000 3.436 64 G HA2 0.195 4.167 3.960 0.020 0.000 0.685 64 G HA3 0.195 4.167 3.960 0.020 0.000 0.685 64 G C 0.734 175.628 174.900 -0.011 0.000 1.039 64 G CA 0.670 45.757 45.100 -0.022 0.000 0.879 64 G HN 1.508 nan 8.290 nan 0.000 0.478 65 S N 1.255 116.999 115.700 0.073 0.000 2.377 65 S HA -0.207 4.275 4.470 0.020 0.000 0.224 65 S C 2.760 177.417 174.600 0.095 0.000 1.042 65 S CA 2.961 61.248 58.200 0.144 0.000 1.086 65 S CB -0.424 63.003 63.200 0.378 0.000 0.995 65 S HN 1.202 nan 8.310 nan 0.000 0.428 66 T N 1.556 116.181 114.554 0.119 0.000 2.665 66 T HA -0.210 4.152 4.350 0.020 0.000 0.268 66 T C 1.959 176.607 174.700 -0.086 0.000 1.035 66 T CA 1.915 64.078 62.100 0.105 0.000 1.151 66 T CB -0.522 68.390 68.868 0.074 0.000 0.862 66 T HN 0.596 nan 8.240 nan 0.000 0.438 67 Q N 0.666 120.250 119.800 -0.359 0.000 2.096 67 Q HA -0.178 4.174 4.340 0.020 0.000 0.204 67 Q C 2.109 177.860 176.000 -0.416 0.000 0.982 67 Q CA 1.509 56.803 55.803 -0.849 0.000 0.850 67 Q CB -0.072 28.157 28.738 -0.849 0.000 0.901 67 Q HN 0.408 nan 8.270 nan 0.000 0.422 68 N N -0.337 118.225 118.700 -0.229 0.000 2.084 68 N HA -0.096 4.656 4.740 0.020 0.000 0.190 68 N C 1.820 177.243 175.510 -0.144 0.000 1.030 68 N CA 1.524 54.475 53.050 -0.165 0.000 0.849 68 N CB -0.460 37.959 38.487 -0.112 0.000 1.012 68 N HN 0.103 nan 8.380 nan 0.000 0.423 69 S N 0.709 116.341 115.700 -0.113 0.000 2.382 69 S HA 0.046 4.528 4.470 0.020 0.000 0.228 69 S C 1.848 176.373 174.600 -0.125 0.000 1.027 69 S CA 0.431 58.548 58.200 -0.137 0.000 0.991 69 S CB -0.025 63.072 63.200 -0.172 0.000 0.823 69 S HN 0.222 nan 8.310 nan 0.000 0.469 70 I N 1.525 122.029 120.570 -0.111 0.000 2.439 70 I HA -0.084 4.098 4.170 0.020 0.000 0.251 70 I C 2.138 178.205 176.117 -0.083 0.000 1.139 70 I CA 1.253 62.499 61.300 -0.089 0.000 1.438 70 I CB -0.784 37.161 38.000 -0.091 0.000 1.085 70 I HN 0.287 nan 8.210 nan 0.000 0.427 71 K N 0.421 120.748 120.400 -0.122 0.000 2.025 71 K HA -0.101 4.231 4.320 0.020 0.000 0.207 71 K C 2.118 178.716 176.600 -0.004 0.000 1.049 71 K CA 1.064 57.301 56.287 -0.083 0.000 0.933 71 K CB -0.082 32.338 32.500 -0.135 0.000 0.714 71 K HN 0.102 nan 8.250 nan 0.000 0.438 72 V N 1.403 121.299 119.914 -0.030 0.000 2.407 72 V HA -0.256 3.876 4.120 0.020 0.000 0.248 72 V C 2.308 178.478 176.094 0.127 0.000 1.055 72 V CA 1.949 64.276 62.300 0.045 0.000 1.049 72 V CB -0.687 31.107 31.823 -0.049 0.000 0.662 72 V HN 0.353 nan 8.190 nan 0.000 0.455 73 A N -0.269 122.568 122.820 0.028 0.000 1.858 73 A HA -0.311 4.021 4.320 0.020 0.000 0.216 73 A C 2.207 179.827 177.584 0.061 0.000 1.190 73 A CA 2.261 54.306 52.037 0.014 0.000 0.617 73 A CB -0.638 18.343 19.000 -0.032 0.000 0.827 73 A HN 0.506 nan 8.150 nan 0.000 0.443 74 Q N -1.153 118.692 119.800 0.075 0.000 2.061 74 Q HA -0.229 4.123 4.340 0.020 0.000 0.204 74 Q C 1.781 177.874 176.000 0.155 0.000 0.984 74 Q CA 2.349 58.211 55.803 0.099 0.000 0.846 74 Q CB -0.708 28.085 28.738 0.093 0.000 0.902 74 Q HN 0.742 nan 8.270 nan 0.000 0.421 75 W N -0.129 121.171 121.300 0.000 0.000 2.338 75 W HA -0.196 4.474 4.660 0.016 0.000 0.304 75 W C 1.707 178.243 176.519 0.029 0.000 1.212 75 W CA 2.048 59.404 57.345 0.019 0.000 1.264 75 W CB -0.162 29.295 29.460 -0.006 0.000 1.142 75 W HN 0.168 nan 8.180 nan 0.000 0.512 76 M N -0.327 119.310 119.600 0.061 0.000 2.200 76 M HA -0.132 4.360 4.480 0.020 0.000 0.265 76 M C 2.015 178.220 176.300 -0.158 0.000 1.066 76 M CA 1.341 56.548 55.300 -0.156 0.000 1.127 76 M CB -1.352 31.248 32.600 0.000 0.000 1.379 76 M HN 0.090 nan 8.290 nan 0.000 0.420 77 I N -0.413 120.117 120.570 -0.066 0.000 2.127 77 I HA -0.343 3.839 4.170 0.020 0.000 0.241 77 I C 1.904 177.973 176.117 -0.080 0.000 1.075 77 I CA 1.357 62.621 61.300 -0.060 0.000 1.334 77 I CB -0.385 37.609 38.000 -0.009 0.000 1.040 77 I HN 0.326 nan 8.210 nan 0.000 0.405 78 Q N -0.308 119.462 119.800 -0.050 0.000 1.384 78 Q HA -0.286 4.066 4.340 0.020 0.000 0.281 78 Q C 0.093 176.119 176.000 0.044 0.000 0.927 78 Q CA 1.686 57.470 55.803 -0.032 0.000 0.937 78 Q CB -0.855 27.809 28.738 -0.124 0.000 2.700 78 Q HN 0.460 nan 8.270 nan 0.000 0.494 79 Q N 2.661 122.443 119.800 -0.030 0.000 2.261 79 Q HA 0.545 4.897 4.340 0.020 0.000 0.252 79 Q C -2.085 173.888 176.000 -0.045 0.000 0.915 79 Q CA -1.172 54.591 55.803 -0.065 0.000 0.915 79 Q CB 1.292 29.955 28.738 -0.125 0.000 1.204 79 Q HN 0.393 nan 8.270 nan 0.000 0.421 80 P HA 0.211 nan 4.420 nan 0.000 0.284 80 P C -0.923 176.422 177.300 0.075 0.000 1.292 80 P CA -0.510 62.559 63.100 -0.053 0.000 0.800 80 P CB 0.674 32.350 31.700 -0.041 0.000 1.188 81 H N -0.061 118.973 119.070 -0.060 0.000 2.615 81 H HA 0.216 4.783 4.556 0.018 0.000 0.363 81 H C 0.642 175.988 175.328 0.029 0.000 1.148 81 H CA 0.070 56.095 56.048 -0.039 0.000 1.401 81 H CB 0.146 29.850 29.762 -0.097 0.000 1.461 81 H HN 0.447 nan 8.280 nan 0.000 0.588 82 K N -0.040 120.465 120.400 0.175 0.000 3.230 82 K HA -0.212 4.120 4.320 0.020 0.000 0.285 82 K C 0.871 177.535 176.600 0.107 0.000 1.196 82 K CA 0.550 56.915 56.287 0.131 0.000 0.838 82 K CB -1.297 31.285 32.500 0.136 0.000 1.262 82 K HN 0.672 nan 8.250 nan 0.000 0.492 83 A N 0.254 123.132 122.820 0.096 0.000 2.066 83 A HA 0.236 4.568 4.320 0.020 0.000 0.218 83 A C 0.938 178.561 177.584 0.064 0.000 1.157 83 A CA 1.341 53.419 52.037 0.068 0.000 0.670 83 A CB 0.136 19.167 19.000 0.052 0.000 0.804 83 A HN 0.469 nan 8.150 nan 0.000 0.453 84 A N -0.431 122.429 122.820 0.067 0.000 2.318 84 A HA 0.620 4.952 4.320 0.020 0.000 0.317 84 A C -0.046 177.576 177.584 0.063 0.000 1.159 84 A CA -0.320 51.748 52.037 0.051 0.000 0.799 84 A CB 0.662 19.681 19.000 0.031 0.000 1.194 84 A HN 0.124 nan 8.150 nan 0.000 0.479 85 T N 1.369 115.955 114.554 0.053 0.000 2.929 85 T HA 0.656 5.018 4.350 0.020 0.000 0.284 85 T C -1.170 173.487 174.700 -0.071 0.000 1.014 85 T CA 0.039 62.178 62.100 0.065 0.000 1.051 85 T CB 0.731 69.688 68.868 0.148 0.000 1.028 85 T HN 0.572 nan 8.240 nan 0.000 0.485 86 F N 2.865 122.696 119.950 -0.199 0.000 2.689 86 F HA 0.564 5.102 4.527 0.018 0.000 0.332 86 F C -2.185 173.583 175.800 -0.054 0.000 1.209 86 F CA -1.378 56.437 58.000 -0.309 0.000 1.028 86 F CB 0.843 39.696 39.000 -0.246 0.000 1.291 86 F HN 0.363 nan 8.300 nan 0.000 0.500 87 F N 3.572 122.898 119.950 -1.040 0.000 2.458 87 F HA 0.910 5.448 4.527 0.018 0.000 0.330 87 F C 0.597 175.723 175.800 -1.124 0.000 1.082 87 F CA -1.360 56.207 58.000 -0.722 0.000 0.995 87 F CB 1.679 40.584 39.000 -0.159 0.000 1.170 87 F HN 0.680 nan 8.300 nan 0.000 0.478 88 G N 0.003 108.602 108.800 -0.334 0.000 2.368 88 G HA2 0.359 4.331 3.960 0.020 0.000 0.293 88 G HA3 0.359 4.331 3.960 0.020 0.000 0.293 88 G C -2.295 172.796 174.900 0.319 0.000 1.467 88 G CA -0.770 44.274 45.100 -0.093 0.000 0.804 88 G HN 0.828 nan 8.290 nan 0.000 0.535 89 C N 0.714 120.246 119.300 0.387 0.000 2.350 89 C HA 0.890 5.362 4.460 0.020 0.000 0.348 89 C C 0.509 175.660 174.990 0.268 0.000 1.260 89 C CA -0.409 58.844 59.018 0.391 0.000 1.966 89 C CB -1.203 26.782 27.740 0.408 0.000 2.380 89 C HN 0.709 nan 8.230 nan 0.000 0.535 90 I N 2.851 123.531 120.570 0.183 0.000 3.343 90 I HA 0.872 5.054 4.170 0.020 0.000 0.315 90 I C 0.215 176.355 176.117 0.039 0.000 1.153 90 I CA -0.802 60.532 61.300 0.057 0.000 0.952 90 I CB 1.583 39.514 38.000 -0.115 0.000 1.287 90 I HN 0.661 nan 8.210 nan 0.000 0.472 91 G N 1.063 109.865 108.800 0.004 0.000 2.461 91 G HA2 0.667 4.639 3.960 0.020 0.000 0.329 91 G HA3 0.667 4.639 3.960 0.020 0.000 0.329 91 G C -0.707 174.167 174.900 -0.043 0.000 1.170 91 G CA -0.850 44.243 45.100 -0.012 0.000 0.935 91 G HN 0.576 nan 8.290 nan 0.000 0.492 92 I N 2.509 123.048 120.570 -0.051 0.000 2.241 92 I HA 0.243 4.425 4.170 0.020 0.000 0.294 92 I C -0.625 175.451 176.117 -0.068 0.000 1.145 92 I CA -0.168 61.096 61.300 -0.060 0.000 1.261 92 I CB -0.147 37.818 38.000 -0.058 0.000 1.475 92 I HN 0.597 nan 8.210 nan 0.000 0.533 93 D N 3.202 123.555 120.400 -0.077 0.000 2.779 93 D HA 0.104 4.756 4.640 0.020 0.000 0.331 93 D C 0.536 176.769 176.300 -0.111 0.000 1.331 93 D CA -0.898 53.036 54.000 -0.111 0.000 0.866 93 D CB 0.801 41.510 40.800 -0.152 0.000 1.409 93 D HN -0.003 nan 8.370 nan 0.000 0.486 94 K N -0.785 119.514 120.400 -0.170 0.000 2.052 94 K HA -0.194 4.138 4.320 0.020 0.000 0.215 94 K C 1.627 178.247 176.600 0.034 0.000 1.053 94 K CA 1.815 58.027 56.287 -0.125 0.000 0.934 94 K CB -0.333 32.034 32.500 -0.221 0.000 0.717 94 K HN 0.297 nan 8.250 nan 0.000 0.450 95 F N 0.519 120.394 119.950 -0.125 0.000 2.171 95 F HA -0.005 4.532 4.527 0.016 0.000 0.300 95 F C 2.520 178.245 175.800 -0.125 0.000 1.090 95 F CA 1.072 58.994 58.000 -0.130 0.000 1.293 95 F CB -1.498 37.434 39.000 -0.113 0.000 1.013 95 F HN 0.236 nan 8.300 nan 0.000 0.486 96 G N -0.405 108.434 108.800 0.066 0.000 2.433 96 G HA2 -0.298 3.674 3.960 0.020 0.000 0.216 96 G HA3 -0.298 3.674 3.960 0.020 0.000 0.216 96 G C 1.609 176.456 174.900 -0.089 0.000 1.186 96 G CA 0.974 46.037 45.100 -0.062 0.000 0.779 96 G HN 0.260 nan 8.290 nan 0.000 0.543 97 E N 0.512 120.683 120.200 -0.048 0.000 2.130 97 E HA -0.103 4.259 4.350 0.020 0.000 0.196 97 E C 2.496 179.075 176.600 -0.035 0.000 0.998 97 E CA 0.756 57.132 56.400 -0.041 0.000 0.806 97 E CB -0.318 29.365 29.700 -0.029 0.000 0.738 97 E HN 0.561 nan 8.360 nan 0.000 0.459 98 I N -0.168 120.390 120.570 -0.019 0.000 2.202 98 I HA -0.278 3.904 4.170 0.020 0.000 0.242 98 I C 2.255 178.340 176.117 -0.053 0.000 1.091 98 I CA 0.900 62.182 61.300 -0.031 0.000 1.368 98 I CB -0.336 37.646 38.000 -0.030 0.000 1.058 98 I HN 0.144 nan 8.210 nan 0.000 0.410 99 L N 0.598 121.777 121.223 -0.075 0.000 2.046 99 L HA -0.226 4.126 4.340 0.020 0.000 0.208 99 L C 2.517 179.349 176.870 -0.063 0.000 1.077 99 L CA 1.638 56.422 54.840 -0.092 0.000 0.747 99 L CB -0.574 41.392 42.059 -0.156 0.000 0.896 99 L HN 0.225 nan 8.230 nan 0.000 0.432 100 K N -0.332 120.007 120.400 -0.102 0.000 2.155 100 K HA -0.166 4.166 4.320 0.020 0.000 0.203 100 K C 2.170 178.799 176.600 0.049 0.000 1.052 100 K CA 0.873 57.180 56.287 0.033 0.000 0.948 100 K CB -0.145 32.361 32.500 0.010 0.000 0.728 100 K HN 0.156 nan 8.250 nan 0.000 0.448 101 R N 1.621 122.121 120.500 0.000 0.000 2.073 101 R HA -0.092 4.261 4.340 0.020 0.000 0.234 101 R C 1.800 178.086 176.300 -0.023 0.000 1.134 101 R CA 1.424 57.518 56.100 -0.009 0.000 0.952 101 R CB 0.115 30.402 30.300 -0.021 0.000 0.850 101 R HN -0.079 nan 8.270 nan 0.000 0.433 102 K N 0.115 120.496 120.400 -0.031 0.000 2.209 102 K HA -0.085 4.247 4.320 0.020 0.000 0.204 102 K C 1.866 178.434 176.600 -0.054 0.000 1.048 102 K CA 1.224 57.480 56.287 -0.052 0.000 0.940 102 K CB -0.092 32.375 32.500 -0.055 0.000 0.729 102 K HN 0.330 nan 8.250 nan 0.000 0.451 103 A N 1.216 124.035 122.820 -0.002 0.000 1.898 103 A HA 0.056 4.388 4.320 0.020 0.000 0.214 103 A C 2.381 179.948 177.584 -0.028 0.000 1.183 103 A CA 1.454 53.498 52.037 0.013 0.000 0.622 103 A CB -0.396 18.695 19.000 0.152 0.000 0.824 103 A HN 0.255 nan 8.150 nan 0.000 0.444 104 A N 0.178 122.990 122.820 -0.014 0.000 1.969 104 A HA -0.129 4.203 4.320 0.020 0.000 0.218 104 A C 1.768 179.267 177.584 -0.142 0.000 1.169 104 A CA 1.489 53.505 52.037 -0.034 0.000 0.635 104 A CB -0.471 18.532 19.000 0.004 0.000 0.810 104 A HN 0.630 nan 8.150 nan 0.000 0.445 105 E N -0.409 119.687 120.200 -0.174 0.000 2.482 105 E HA 0.102 4.464 4.350 0.020 0.000 0.196 105 E C 1.634 177.956 176.600 -0.463 0.000 1.047 105 E CA 0.493 56.721 56.400 -0.287 0.000 0.869 105 E CB -0.085 29.517 29.700 -0.163 0.000 0.836 105 E HN 0.616 nan 8.360 nan 0.000 0.520 106 A N 0.302 122.917 122.820 -0.341 0.000 2.267 106 A HA 0.015 4.347 4.320 0.020 0.000 0.213 106 A C 0.046 177.487 177.584 -0.237 0.000 1.192 106 A CA -0.034 51.845 52.037 -0.263 0.000 0.851 106 A CB -0.070 18.851 19.000 -0.131 0.000 0.881 106 A HN 0.287 nan 8.150 nan 0.000 0.494 107 H N -1.886 117.113 119.070 -0.117 0.000 3.022 107 H HA -0.130 4.435 4.556 0.015 0.000 0.258 107 H C -0.191 175.095 175.328 -0.070 0.000 1.212 107 H CA 0.664 56.600 56.048 -0.187 0.000 1.126 107 H CB -2.501 26.981 29.762 -0.467 0.000 1.267 107 H HN 0.273 nan 8.280 nan 0.000 0.345 108 V N 1.230 121.157 119.914 0.021 0.000 2.607 108 V HA 0.076 4.208 4.120 0.020 0.000 0.289 108 V C 1.188 177.303 176.094 0.034 0.000 1.053 108 V CA -0.295 62.025 62.300 0.032 0.000 0.996 108 V CB 1.844 33.663 31.823 -0.006 0.000 0.995 108 V HN 0.150 nan 8.190 nan 0.000 0.476 109 D N 3.716 124.150 120.400 0.056 0.000 2.551 109 D HA 0.364 5.016 4.640 0.020 0.000 0.223 109 D C 0.252 176.518 176.300 -0.057 0.000 1.144 109 D CA 0.007 54.027 54.000 0.032 0.000 1.025 109 D CB 0.301 41.197 40.800 0.161 0.000 1.085 109 D HN 0.729 nan 8.370 nan 0.000 0.506 110 A N 3.922 126.640 122.820 -0.170 0.000 2.331 110 A HA 0.415 4.747 4.320 0.020 0.000 0.283 110 A C -0.364 176.921 177.584 -0.498 0.000 1.142 110 A CA -0.397 51.502 52.037 -0.229 0.000 0.812 110 A CB 0.507 19.411 19.000 -0.160 0.000 1.074 110 A HN 0.568 nan 8.150 nan 0.000 0.497 111 H N 2.473 121.536 119.070 -0.012 0.000 2.953 111 H HA 0.280 4.850 4.556 0.023 0.000 0.290 111 H C -1.481 173.839 175.328 -0.013 0.000 1.113 111 H CA -0.030 56.069 56.048 0.084 0.000 1.454 111 H CB 0.487 30.369 29.762 0.200 0.000 1.525 111 H HN 0.687 nan 8.280 nan 0.000 0.505 112 Y N 0.695 121.147 120.300 0.253 0.000 2.354 112 Y HA 0.141 4.700 4.550 0.015 0.000 0.322 112 Y C 0.189 176.185 175.900 0.161 0.000 1.253 112 Y CA -0.882 57.307 58.100 0.148 0.000 1.272 112 Y CB 1.014 39.556 38.460 0.136 0.000 1.255 112 Y HN 0.489 nan 8.280 nan 0.000 0.500 113 Y N 1.886 122.255 120.300 0.114 0.000 2.327 113 Y HA 0.339 4.902 4.550 0.022 0.000 0.336 113 Y C -0.607 175.368 175.900 0.125 0.000 1.035 113 Y CA -0.855 57.310 58.100 0.108 0.000 1.165 113 Y CB 0.515 38.956 38.460 -0.031 0.000 1.181 113 Y HN 0.606 nan 8.280 nan 0.000 0.494 114 E N 4.698 124.682 120.200 -0.361 0.000 2.207 114 E HA 0.437 4.799 4.350 0.020 0.000 0.270 114 E C -1.210 175.142 176.600 -0.412 0.000 0.927 114 E CA -1.004 55.243 56.400 -0.255 0.000 0.799 114 E CB 1.682 31.312 29.700 -0.117 0.000 1.172 114 E HN 0.591 nan 8.360 nan 0.000 0.404 115 Q N 0.757 120.450 119.800 -0.180 0.000 2.534 115 Q HA 0.384 4.737 4.340 0.020 0.000 0.290 115 Q C -0.657 175.316 176.000 -0.045 0.000 0.991 115 Q CA -0.800 54.937 55.803 -0.111 0.000 0.783 115 Q CB 0.498 29.229 28.738 -0.013 0.000 1.470 115 Q HN 0.302 nan 8.270 nan 0.000 0.406 116 N N -0.141 118.541 118.700 -0.030 0.000 2.368 116 N HA 0.002 4.755 4.740 0.020 0.000 0.178 116 N C 0.195 175.699 175.510 -0.010 0.000 1.076 116 N CA 0.546 53.581 53.050 -0.025 0.000 0.889 116 N CB 0.514 38.984 38.487 -0.028 0.000 1.040 116 N HN 0.584 nan 8.380 nan 0.000 0.463 117 E N 1.043 121.247 120.200 0.008 0.000 2.077 117 E HA -0.017 4.345 4.350 0.020 0.000 0.193 117 E C 0.479 177.086 176.600 0.012 0.000 0.989 117 E CA 1.144 57.552 56.400 0.014 0.000 0.800 117 E CB 0.082 29.800 29.700 0.029 0.000 0.746 117 E HN 0.215 nan 8.360 nan 0.000 0.452 118 Q N 0.400 120.213 119.800 0.023 0.000 2.312 118 Q HA 0.326 4.678 4.340 0.020 0.000 0.263 118 Q C -2.385 173.620 176.000 0.008 0.000 0.995 118 Q CA -2.341 53.474 55.803 0.020 0.000 0.853 118 Q CB 1.800 30.564 28.738 0.044 0.000 1.300 118 Q HN 0.075 nan 8.270 nan 0.000 0.448 119 P HA 0.083 nan 4.420 nan 0.000 0.276 119 P C -0.404 176.903 177.300 0.011 0.000 1.244 119 P CA -0.260 62.827 63.100 -0.021 0.000 0.801 119 P CB 0.514 32.189 31.700 -0.042 0.000 1.006 120 T N 1.240 115.810 114.554 0.027 0.000 2.946 120 T HA 0.217 4.579 4.350 0.020 0.000 0.311 120 T C 1.090 175.836 174.700 0.077 0.000 1.063 120 T CA 0.678 62.817 62.100 0.066 0.000 1.139 120 T CB -0.162 68.764 68.868 0.098 0.000 0.994 120 T HN 0.559 nan 8.240 nan 0.000 0.547 121 G N 2.251 111.084 108.800 0.055 0.000 2.527 121 G HA2 0.493 4.465 3.960 0.020 0.000 0.248 121 G HA3 0.493 4.465 3.960 0.020 0.000 0.248 121 G C 0.003 174.907 174.900 0.007 0.000 1.231 121 G CA -0.545 44.566 45.100 0.018 0.000 0.838 121 G HN 0.868 nan 8.290 nan 0.000 0.570 122 T N -2.735 111.787 114.554 -0.052 0.000 2.896 122 T HA 0.510 4.872 4.350 0.020 0.000 0.297 122 T C -1.045 173.658 174.700 0.005 0.000 1.108 122 T CA -0.879 61.203 62.100 -0.029 0.000 1.004 122 T CB 1.716 70.574 68.868 -0.017 0.000 1.159 122 T HN 0.737 nan 8.240 nan 0.000 0.499 123 C N 2.301 121.651 119.300 0.084 0.000 2.364 123 C HA 0.834 5.306 4.460 0.020 0.000 0.324 123 C C 0.504 175.596 174.990 0.170 0.000 1.234 123 C CA -0.288 58.810 59.018 0.133 0.000 1.417 123 C CB -0.688 27.065 27.740 0.022 0.000 2.101 123 C HN 1.242 nan 8.230 nan 0.000 0.466 124 A N 4.285 127.238 122.820 0.222 0.000 2.366 124 A HA 0.683 5.015 4.320 0.020 0.000 0.272 124 A C 0.271 177.826 177.584 -0.049 0.000 1.135 124 A CA 0.102 52.146 52.037 0.011 0.000 0.804 124 A CB 0.398 19.219 19.000 -0.300 0.000 1.064 124 A HN 1.724 nan 8.150 nan 0.000 0.499 125 A N 2.486 125.267 122.820 -0.066 0.000 2.644 125 A HA 0.486 4.818 4.320 0.020 0.000 0.343 125 A C -0.245 177.281 177.584 -0.097 0.000 1.324 125 A CA -0.361 51.637 52.037 -0.066 0.000 0.846 125 A CB -0.446 18.522 19.000 -0.053 0.000 1.128 125 A HN 0.835 nan 8.150 nan 0.000 0.484 126 C N 3.397 122.639 119.300 -0.096 0.000 2.492 126 C HA 0.314 4.786 4.460 0.020 0.000 0.362 126 C C 0.644 175.584 174.990 -0.082 0.000 1.207 126 C CA -0.425 58.529 59.018 -0.106 0.000 1.626 126 C CB -2.093 25.633 27.740 -0.022 0.000 2.239 126 C HN 0.627 nan 8.230 nan 0.000 0.547 127 I N 4.177 124.683 120.570 -0.107 0.000 2.342 127 I HA 0.382 4.564 4.170 0.020 0.000 0.291 127 I C 0.601 176.685 176.117 -0.054 0.000 1.010 127 I CA 0.397 61.655 61.300 -0.070 0.000 1.308 127 I CB 1.025 38.986 38.000 -0.066 0.000 1.400 127 I HN 0.647 nan 8.210 nan 0.000 0.488 128 T N 1.971 116.509 114.554 -0.026 0.000 2.890 128 T HA 0.629 4.991 4.350 0.020 0.000 0.295 128 T C 0.525 175.223 174.700 -0.003 0.000 0.993 128 T CA -0.116 61.980 62.100 -0.007 0.000 0.979 128 T CB 1.637 70.510 68.868 0.009 0.000 0.967 128 T HN 1.035 nan 8.240 nan 0.000 0.441 129 G N 4.048 112.847 108.800 -0.001 0.000 2.686 129 G HA2 -0.324 3.648 3.960 0.020 0.000 0.329 129 G HA3 -0.324 3.648 3.960 0.020 0.000 0.329 129 G C 0.255 175.151 174.900 -0.007 0.000 1.187 129 G CA 0.856 45.956 45.100 -0.000 0.000 0.965 129 G HN 0.744 nan 8.290 nan 0.000 0.549 130 D N 1.893 122.290 120.400 -0.006 0.000 2.479 130 D HA 0.268 4.920 4.640 0.020 0.000 0.218 130 D C 0.341 176.635 176.300 -0.010 0.000 1.177 130 D CA -0.084 53.910 54.000 -0.010 0.000 0.830 130 D CB 0.008 40.803 40.800 -0.007 0.000 1.014 130 D HN 0.489 nan 8.370 nan 0.000 0.503 131 N N 0.254 118.949 118.700 -0.008 0.000 2.456 131 N HA 0.550 5.302 4.740 0.020 0.000 0.296 131 N C -0.441 175.062 175.510 -0.012 0.000 1.102 131 N CA -0.533 52.514 53.050 -0.005 0.000 0.924 131 N CB 1.627 40.115 38.487 0.002 0.000 1.186 131 N HN -0.217 nan 8.380 nan 0.000 0.492 132 R N 0.420 120.915 120.500 -0.009 0.000 2.483 132 R HA 0.419 4.771 4.340 0.020 0.000 0.303 132 R C -1.284 175.013 176.300 -0.006 0.000 0.987 132 R CA -0.647 55.444 56.100 -0.016 0.000 0.881 132 R CB 1.891 32.180 30.300 -0.019 0.000 1.177 132 R HN 0.394 nan 8.270 nan 0.000 0.451 133 S N 4.694 120.384 115.700 -0.016 0.000 2.520 133 S HA 0.451 4.933 4.470 0.020 0.000 0.324 133 S C -0.453 174.127 174.600 -0.034 0.000 1.069 133 S CA -0.658 57.533 58.200 -0.015 0.000 1.121 133 S CB 0.289 63.477 63.200 -0.019 0.000 0.971 133 S HN 0.420 nan 8.310 nan 0.000 0.463 134 L N 5.469 126.686 121.223 -0.010 0.000 2.296 134 L HA 0.621 4.973 4.340 0.020 0.000 0.286 134 L C -1.081 175.776 176.870 -0.022 0.000 1.023 134 L CA -0.845 53.987 54.840 -0.012 0.000 0.812 134 L CB 1.421 43.494 42.059 0.023 0.000 1.223 134 L HN 0.521 nan 8.230 nan 0.000 0.421 135 I N 2.881 123.418 120.570 -0.056 0.000 2.418 135 I HA 0.499 4.681 4.170 0.020 0.000 0.287 135 I C 0.181 176.364 176.117 0.110 0.000 1.008 135 I CA -0.188 61.075 61.300 -0.062 0.000 1.104 135 I CB 1.916 39.758 38.000 -0.264 0.000 1.264 135 I HN 0.554 nan 8.210 nan 0.000 0.438 136 A N 4.357 127.222 122.820 0.075 0.000 2.290 136 A HA 0.628 4.960 4.320 0.020 0.000 0.310 136 A C -0.150 177.468 177.584 0.056 0.000 1.202 136 A CA -0.428 51.648 52.037 0.064 0.000 0.837 136 A CB 0.243 19.219 19.000 -0.040 0.000 1.139 136 A HN 0.724 nan 8.150 nan 0.000 0.509 137 N N 2.921 121.589 118.700 -0.053 0.000 2.707 137 N HA 0.338 5.090 4.740 0.020 0.000 0.235 137 N C 0.641 176.079 175.510 -0.120 0.000 1.028 137 N CA -0.490 52.445 53.050 -0.192 0.000 0.906 137 N CB 0.078 38.164 38.487 -0.667 0.000 1.131 137 N HN 0.605 nan 8.380 nan 0.000 0.509 138 L N 2.488 123.687 121.223 -0.040 0.000 2.012 138 L HA -0.170 4.182 4.340 0.020 0.000 0.210 138 L C 1.911 178.787 176.870 0.008 0.000 1.073 138 L CA 1.372 56.214 54.840 0.004 0.000 0.748 138 L CB -0.992 41.092 42.059 0.042 0.000 0.891 138 L HN 0.742 nan 8.230 nan 0.000 0.431 139 A N -0.127 122.691 122.820 -0.004 0.000 5.093 139 A HA -0.456 3.876 4.320 0.020 0.000 0.329 139 A C 1.882 179.494 177.584 0.045 0.000 1.836 139 A CA 2.125 54.164 52.037 0.003 0.000 0.707 139 A CB -2.080 16.904 19.000 -0.025 0.000 1.389 139 A HN 0.458 nan 8.150 nan 0.000 0.383 140 A N -1.171 121.685 122.820 0.059 0.000 1.969 140 A HA 0.362 4.694 4.320 0.020 0.000 0.218 140 A C 2.662 180.334 177.584 0.147 0.000 1.169 140 A CA 2.534 54.630 52.037 0.099 0.000 0.635 140 A CB -1.198 17.857 19.000 0.090 0.000 0.810 140 A HN 2.389 nan 8.150 nan 0.000 0.445 141 A N 0.313 123.217 122.820 0.140 0.000 1.978 141 A HA -0.232 4.100 4.320 0.020 0.000 0.220 141 A C 1.920 179.641 177.584 0.227 0.000 1.170 141 A CA 1.648 53.806 52.037 0.201 0.000 0.636 141 A CB -0.760 18.344 19.000 0.174 0.000 0.810 141 A HN 0.694 nan 8.150 nan 0.000 0.448 142 N N -0.105 118.687 118.700 0.152 0.000 2.521 142 N HA -0.079 4.673 4.740 0.020 0.000 0.188 142 N C 0.584 176.164 175.510 0.118 0.000 1.146 142 N CA 1.002 54.123 53.050 0.118 0.000 0.893 142 N CB -0.169 38.365 38.487 0.078 0.000 0.975 142 N HN 0.586 nan 8.380 nan 0.000 0.451 143 C N 0.311 119.702 119.300 0.151 0.000 2.353 143 C HA 0.300 4.772 4.460 0.020 0.000 0.338 143 C C 0.342 175.380 174.990 0.081 0.000 1.343 143 C CA -1.205 57.882 59.018 0.113 0.000 1.760 143 C CB -2.809 25.013 27.740 0.136 0.000 2.111 143 C HN 0.220 nan 8.230 nan 0.000 0.576 144 Y N 2.375 122.692 120.300 0.028 0.000 2.336 144 Y HA 0.474 5.035 4.550 0.018 0.000 0.335 144 Y C 0.088 175.957 175.900 -0.051 0.000 1.046 144 Y CA 0.417 58.519 58.100 0.004 0.000 1.198 144 Y CB 0.379 38.975 38.460 0.228 0.000 1.182 144 Y HN 0.145 nan 8.280 nan 0.000 0.502 145 K N 6.448 126.541 120.400 -0.512 0.000 2.426 145 K HA 0.157 4.489 4.320 0.020 0.000 0.254 145 K C 0.393 176.772 176.600 -0.370 0.000 0.936 145 K CA -0.741 55.367 56.287 -0.297 0.000 0.801 145 K CB 1.877 34.203 32.500 -0.290 0.000 1.139 145 K HN 0.817 nan 8.250 nan 0.000 0.424 146 K N 2.048 122.412 120.400 -0.060 0.000 2.097 146 K HA -0.173 4.159 4.320 0.020 0.000 0.206 146 K C 1.086 177.649 176.600 -0.063 0.000 1.049 146 K CA 1.510 57.822 56.287 0.042 0.000 0.933 146 K CB 0.156 32.742 32.500 0.144 0.000 0.717 146 K HN 0.546 nan 8.250 nan 0.000 0.442 147 E N 2.635 122.776 120.200 -0.099 0.000 2.204 147 E HA -0.208 4.154 4.350 0.020 0.000 0.195 147 E C 1.064 177.595 176.600 -0.115 0.000 0.990 147 E CA 1.291 57.632 56.400 -0.097 0.000 0.821 147 E CB -0.174 29.475 29.700 -0.085 0.000 0.750 147 E HN 0.687 nan 8.360 nan 0.000 0.477 148 K N -0.751 119.537 120.400 -0.188 0.000 2.387 148 K HA 0.146 4.478 4.320 0.020 0.000 0.198 148 K C 1.390 177.900 176.600 -0.150 0.000 1.022 148 K CA 0.215 56.395 56.287 -0.179 0.000 1.128 148 K CB 0.351 32.691 32.500 -0.266 0.000 0.853 148 K HN 0.164 nan 8.250 nan 0.000 0.523 149 H N -0.064 118.832 119.070 -0.290 0.000 2.039 149 H HA 0.061 4.628 4.556 0.018 0.000 0.141 149 H C 1.463 176.742 175.328 -0.082 0.000 1.103 149 H CA -0.006 55.912 56.048 -0.218 0.000 1.115 149 H CB 0.069 29.601 29.762 -0.383 0.000 0.802 149 H HN 0.088 nan 8.280 nan 0.000 0.282 150 L N 2.514 123.893 121.223 0.260 0.000 2.043 150 L HA -0.138 4.214 4.340 0.020 0.000 0.212 150 L C 1.318 178.354 176.870 0.276 0.000 1.075 150 L CA 2.385 57.490 54.840 0.440 0.000 0.752 150 L CB -0.635 41.802 42.059 0.630 0.000 0.891 150 L HN 0.291 nan 8.230 nan 0.000 0.432 151 D N -0.390 120.061 120.400 0.085 0.000 2.348 151 D HA -0.005 4.647 4.640 0.020 0.000 0.216 151 D C 0.786 177.072 176.300 -0.025 0.000 0.970 151 D CA 0.383 54.364 54.000 -0.033 0.000 0.889 151 D CB -0.203 40.539 40.800 -0.097 0.000 0.912 151 D HN 0.300 nan 8.370 nan 0.000 0.524 152 L N 1.584 122.781 121.223 -0.042 0.000 2.462 152 L HA 0.020 4.372 4.340 0.020 0.000 0.272 152 L C 1.952 178.817 176.870 -0.009 0.000 1.166 152 L CA -0.056 54.745 54.840 -0.064 0.000 0.880 152 L CB 0.802 42.776 42.059 -0.142 0.000 1.142 152 L HN -0.009 nan 8.230 nan 0.000 0.473 153 E N 3.916 124.120 120.200 0.006 0.000 2.136 153 E HA -0.305 4.057 4.350 0.020 0.000 0.202 153 E C 1.812 178.426 176.600 0.023 0.000 1.019 153 E CA 2.427 58.854 56.400 0.046 0.000 0.819 153 E CB 0.178 29.894 29.700 0.027 0.000 0.739 153 E HN 0.756 nan 8.360 nan 0.000 0.458 154 K N 0.065 120.444 120.400 -0.036 0.000 2.057 154 K HA -0.149 4.184 4.320 0.020 0.000 0.207 154 K C 1.726 178.261 176.600 -0.109 0.000 1.049 154 K CA 1.925 58.168 56.287 -0.072 0.000 0.931 154 K CB -0.370 32.075 32.500 -0.092 0.000 0.714 154 K HN 0.196 nan 8.250 nan 0.000 0.440 155 N N -0.002 118.608 118.700 -0.151 0.000 2.148 155 N HA -0.119 4.633 4.740 0.020 0.000 0.186 155 N C 1.574 177.143 175.510 0.099 0.000 1.031 155 N CA 0.794 53.763 53.050 -0.136 0.000 0.848 155 N CB -0.253 37.921 38.487 -0.522 0.000 1.005 155 N HN 0.304 nan 8.380 nan 0.000 0.427 156 W N 2.332 123.602 121.300 -0.050 0.000 2.364 156 W HA -0.104 4.568 4.660 0.020 0.000 0.281 156 W C 1.888 178.338 176.519 -0.116 0.000 1.219 156 W CA 0.838 58.139 57.345 -0.074 0.000 1.220 156 W CB -0.153 29.251 29.460 -0.093 0.000 1.127 156 W HN 0.126 nan 8.180 nan 0.000 0.556 157 M N 0.612 120.146 119.600 -0.111 0.000 2.065 157 M HA -0.297 4.195 4.480 0.020 0.000 0.259 157 M C 2.347 178.501 176.300 -0.243 0.000 1.071 157 M CA 2.186 57.397 55.300 -0.148 0.000 1.109 157 M CB -0.857 31.711 32.600 -0.053 0.000 1.313 157 M HN -0.111 nan 8.290 nan 0.000 0.408 158 L N -0.755 120.367 121.223 -0.169 0.000 2.021 158 L HA -0.296 4.056 4.340 0.020 0.000 0.215 158 L C 2.317 178.987 176.870 -0.334 0.000 1.074 158 L CA 1.548 56.302 54.840 -0.142 0.000 0.760 158 L CB -1.187 40.887 42.059 0.026 0.000 0.889 158 L HN 0.256 nan 8.230 nan 0.000 0.433 159 V N -0.103 119.412 119.914 -0.665 0.000 2.324 159 V HA -0.289 3.843 4.120 0.020 0.000 0.250 159 V C 2.354 177.953 176.094 -0.825 0.000 1.060 159 V CA 1.957 63.590 62.300 -1.111 0.000 1.042 159 V CB -0.624 30.194 31.823 -1.674 0.000 0.650 159 V HN 0.517 nan 8.190 nan 0.000 0.450 160 E N -0.033 119.708 120.200 -0.764 0.000 2.338 160 E HA -0.173 4.189 4.350 0.020 0.000 0.197 160 E C 2.031 178.542 176.600 -0.148 0.000 1.007 160 E CA 0.614 56.779 56.400 -0.392 0.000 0.849 160 E CB -0.146 29.382 29.700 -0.287 0.000 0.774 160 E HN 0.637 nan 8.360 nan 0.000 0.506 161 K N 0.822 121.123 120.400 -0.165 0.000 2.296 161 K HA 0.087 4.419 4.320 0.020 0.000 0.200 161 K C 0.926 177.511 176.600 -0.025 0.000 1.048 161 K CA 0.171 56.419 56.287 -0.066 0.000 0.966 161 K CB 0.241 32.710 32.500 -0.051 0.000 0.754 161 K HN -0.049 nan 8.250 nan 0.000 0.466 162 A N 1.586 124.383 122.820 -0.039 0.000 2.450 162 A HA 0.124 4.456 4.320 0.020 0.000 0.255 162 A C 0.802 178.419 177.584 0.056 0.000 1.096 162 A CA -0.214 51.841 52.037 0.030 0.000 0.778 162 A CB 0.484 19.525 19.000 0.069 0.000 1.031 162 A HN 0.087 nan 8.150 nan 0.000 0.494 163 R N 1.062 121.600 120.500 0.064 0.000 2.189 163 R HA 0.171 4.523 4.340 0.020 0.000 0.203 163 R C -0.353 176.001 176.300 0.090 0.000 1.012 163 R CA 0.743 56.882 56.100 0.063 0.000 1.015 163 R CB 0.095 30.422 30.300 0.045 0.000 0.938 163 R HN 0.524 nan 8.270 nan 0.000 0.472 164 V N 0.501 120.480 119.914 0.109 0.000 2.686 164 V HA 0.310 4.442 4.120 0.020 0.000 0.306 164 V C -0.513 175.686 176.094 0.174 0.000 1.065 164 V CA -0.885 61.495 62.300 0.133 0.000 0.894 164 V CB 2.606 34.495 31.823 0.109 0.000 1.004 164 V HN 0.068 nan 8.190 nan 0.000 0.424 165 C N 3.968 123.395 119.300 0.212 0.000 2.561 165 C HA 0.791 5.263 4.460 0.020 0.000 0.319 165 C C -0.878 174.173 174.990 0.103 0.000 1.198 165 C CA -0.853 58.317 59.018 0.253 0.000 1.665 165 C CB 1.282 29.298 27.740 0.460 0.000 2.258 165 C HN 0.876 nan 8.230 nan 0.000 0.493 166 Y N 2.467 122.705 120.300 -0.103 0.000 2.362 166 Y HA 0.767 5.328 4.550 0.019 0.000 0.326 166 Y C -1.287 174.498 175.900 -0.192 0.000 1.083 166 Y CA -0.922 57.060 58.100 -0.197 0.000 1.073 166 Y CB 0.596 38.978 38.460 -0.129 0.000 1.211 166 Y HN 0.661 nan 8.280 nan 0.000 0.433 167 I N 5.698 125.756 120.570 -0.853 0.000 2.466 167 I HA 0.712 4.894 4.170 0.020 0.000 0.289 167 I C -0.258 175.405 176.117 -0.756 0.000 1.026 167 I CA -1.113 59.793 61.300 -0.656 0.000 1.078 167 I CB 2.053 39.974 38.000 -0.132 0.000 1.249 167 I HN 0.803 nan 8.210 nan 0.000 0.429 168 A N 3.800 126.268 122.820 -0.587 0.000 2.388 168 A HA 0.509 4.841 4.320 0.020 0.000 0.257 168 A C 1.441 178.950 177.584 -0.126 0.000 1.095 168 A CA 0.207 52.056 52.037 -0.313 0.000 0.791 168 A CB 0.426 19.394 19.000 -0.053 0.000 1.029 168 A HN 1.020 nan 8.150 nan 0.000 0.489 169 G N 0.822 109.503 108.800 -0.198 0.000 2.475 169 G HA2 -0.240 3.732 3.960 0.020 0.000 0.220 169 G HA3 -0.240 3.732 3.960 0.020 0.000 0.220 169 G C 1.188 176.044 174.900 -0.073 0.000 1.125 169 G CA 1.202 46.212 45.100 -0.150 0.000 0.755 169 G HN 0.731 nan 8.290 nan 0.000 0.565 170 F N -0.525 119.371 119.950 -0.090 0.000 2.085 170 F HA -0.177 4.362 4.527 0.020 0.000 0.299 170 F C 2.204 178.032 175.800 0.046 0.000 1.096 170 F CA 0.976 58.938 58.000 -0.063 0.000 1.227 170 F CB -0.328 38.675 39.000 0.005 0.000 0.983 170 F HN 0.166 nan 8.300 nan 0.000 0.482 171 F N 0.643 120.680 119.950 0.145 0.000 2.583 171 F HA -0.111 4.429 4.527 0.021 0.000 0.297 171 F C 1.694 177.537 175.800 0.072 0.000 1.131 171 F CA 0.773 58.819 58.000 0.076 0.000 1.467 171 F CB -0.483 38.528 39.000 0.020 0.000 1.097 171 F HN -0.111 nan 8.300 nan 0.000 0.586 172 L N -0.554 120.700 121.223 0.051 0.000 2.217 172 L HA -0.155 4.197 4.340 0.020 0.000 0.211 172 L C 2.507 179.383 176.870 0.011 0.000 1.107 172 L CA 1.540 56.395 54.840 0.024 0.000 0.783 172 L CB -0.875 41.233 42.059 0.081 0.000 0.919 172 L HN 0.243 nan 8.230 nan 0.000 0.442 173 T N -4.210 110.306 114.554 -0.063 0.000 3.085 173 T HA -0.003 4.359 4.350 0.020 0.000 0.263 173 T C 1.520 176.237 174.700 0.028 0.000 1.127 173 T CA 0.629 62.738 62.100 0.015 0.000 1.103 173 T CB 0.037 68.838 68.868 -0.111 0.000 0.921 173 T HN 0.070 nan 8.240 nan 0.000 0.510 174 V N 0.055 119.876 119.914 -0.155 0.000 2.490 174 V HA 0.354 4.486 4.120 0.020 0.000 0.238 174 V C 1.286 177.208 176.094 -0.287 0.000 1.056 174 V CA 0.785 62.937 62.300 -0.248 0.000 1.075 174 V CB 0.422 32.031 31.823 -0.358 0.000 0.746 174 V HN 0.511 nan 8.190 nan 0.000 0.479 175 S N -0.241 115.141 115.700 -0.530 0.000 2.356 175 S HA 0.380 4.862 4.470 0.020 0.000 0.171 175 S C -2.236 172.275 174.600 -0.148 0.000 1.399 175 S CA -0.869 57.170 58.200 -0.269 0.000 1.225 175 S CB 1.286 64.391 63.200 -0.159 0.000 1.271 175 S HN 0.121 nan 8.310 nan 0.000 0.427 176 P HA -0.045 nan 4.420 nan 0.000 0.220 176 P C 0.828 178.171 177.300 0.071 0.000 1.148 176 P CA 0.997 64.124 63.100 0.045 0.000 0.803 176 P CB 0.249 31.993 31.700 0.074 0.000 0.782 177 E N -0.943 119.292 120.200 0.058 0.000 2.107 177 E HA -0.088 4.274 4.350 0.020 0.000 0.191 177 E C 2.082 178.743 176.600 0.101 0.000 0.982 177 E CA 1.218 57.655 56.400 0.062 0.000 0.809 177 E CB -0.854 28.871 29.700 0.041 0.000 0.756 177 E HN 0.163 nan 8.360 nan 0.000 0.459 178 S N 0.170 115.976 115.700 0.177 0.000 2.345 178 S HA -0.133 4.349 4.470 0.020 0.000 0.220 178 S C 2.187 176.960 174.600 0.288 0.000 1.031 178 S CA 1.133 59.513 58.200 0.301 0.000 0.996 178 S CB -0.368 63.130 63.200 0.497 0.000 0.882 178 S HN 0.056 nan 8.310 nan 0.000 0.445 179 V N 2.344 122.427 119.914 0.283 0.000 2.252 179 V HA -0.210 3.922 4.120 0.020 0.000 0.249 179 V C 2.266 178.412 176.094 0.086 0.000 1.056 179 V CA 1.690 64.155 62.300 0.276 0.000 1.022 179 V CB -0.817 31.176 31.823 0.284 0.000 0.641 179 V HN 0.381 nan 8.190 nan 0.000 0.445 180 L N -0.282 120.969 121.223 0.046 0.000 2.042 180 L HA -0.250 4.102 4.340 0.020 0.000 0.210 180 L C 2.668 179.472 176.870 -0.110 0.000 1.076 180 L CA 2.176 56.975 54.840 -0.069 0.000 0.749 180 L CB -0.515 41.545 42.059 0.001 0.000 0.893 180 L HN 0.350 nan 8.230 nan 0.000 0.432 181 K N -0.292 120.105 120.400 -0.005 0.000 2.057 181 K HA -0.174 4.159 4.320 0.020 0.000 0.207 181 K C 1.877 178.568 176.600 0.151 0.000 1.049 181 K CA 1.694 57.988 56.287 0.012 0.000 0.931 181 K CB 0.040 32.538 32.500 -0.003 0.000 0.714 181 K HN 0.140 nan 8.250 nan 0.000 0.440 182 V N 1.056 121.080 119.914 0.183 0.000 2.270 182 V HA -0.181 3.951 4.120 0.020 0.000 0.245 182 V C 2.480 178.531 176.094 -0.072 0.000 1.043 182 V CA 1.913 64.339 62.300 0.210 0.000 1.014 182 V CB -0.866 31.139 31.823 0.302 0.000 0.645 182 V HN 0.472 nan 8.190 nan 0.000 0.447 183 A N -0.808 121.657 122.820 -0.593 0.000 1.933 183 A HA -0.274 4.058 4.320 0.020 0.000 0.218 183 A C 2.266 179.403 177.584 -0.746 0.000 1.175 183 A CA 1.902 53.201 52.037 -1.230 0.000 0.628 183 A CB -0.879 16.931 19.000 -1.982 0.000 0.814 183 A HN 0.690 nan 8.150 nan 0.000 0.444 184 H N -1.001 117.612 119.070 -0.762 0.000 2.321 184 H HA -0.216 4.352 4.556 0.020 0.000 0.300 184 H C 2.065 177.304 175.328 -0.148 0.000 1.087 184 H CA 2.308 58.016 56.048 -0.566 0.000 1.319 184 H CB -0.417 29.123 29.762 -0.369 0.000 1.379 184 H HN 0.742 nan 8.280 nan 0.000 0.501 185 H N 0.444 119.569 119.070 0.093 0.000 2.319 185 H HA -0.123 4.445 4.556 0.021 0.000 0.297 185 H C 2.257 177.622 175.328 0.062 0.000 1.097 185 H CA 2.485 58.634 56.048 0.167 0.000 1.285 185 H CB -0.405 29.551 29.762 0.323 0.000 1.368 185 H HN 0.409 nan 8.280 nan 0.000 0.495 186 A N -0.514 122.308 122.820 0.003 0.000 1.908 186 A HA -0.219 4.114 4.320 0.020 0.000 0.218 186 A C 2.645 180.200 177.584 -0.048 0.000 1.181 186 A CA 1.968 54.007 52.037 0.003 0.000 0.627 186 A CB -1.301 17.801 19.000 0.170 0.000 0.818 186 A HN 0.537 nan 8.150 nan 0.000 0.445 187 S N -0.656 115.005 115.700 -0.065 0.000 2.363 187 S HA -0.214 4.268 4.470 0.020 0.000 0.218 187 S C 1.933 176.478 174.600 -0.092 0.000 1.035 187 S CA 1.621 59.798 58.200 -0.038 0.000 1.043 187 S CB -0.473 62.726 63.200 -0.001 0.000 0.986 187 S HN 0.635 nan 8.310 nan 0.000 0.423 188 E N 0.634 120.738 120.200 -0.160 0.000 2.169 188 E HA -0.167 4.195 4.350 0.020 0.000 0.202 188 E C 1.063 177.601 176.600 -0.104 0.000 1.016 188 E CA 1.201 57.534 56.400 -0.111 0.000 0.817 188 E CB -0.261 29.404 29.700 -0.058 0.000 0.736 188 E HN 0.542 nan 8.360 nan 0.000 0.462 189 N N 0.443 119.038 118.700 -0.175 0.000 2.203 189 N HA -0.022 4.730 4.740 0.020 0.000 0.207 189 N C -0.192 175.268 175.510 -0.084 0.000 1.130 189 N CA -0.004 52.953 53.050 -0.156 0.000 0.861 189 N CB 0.542 38.856 38.487 -0.289 0.000 1.005 189 N HN 0.065 nan 8.380 nan 0.000 0.507 190 N N 1.239 119.906 118.700 -0.055 0.000 2.727 190 N HA -0.181 4.571 4.740 0.020 0.000 0.249 190 N C -0.710 174.806 175.510 0.010 0.000 1.048 190 N CA 0.514 53.557 53.050 -0.011 0.000 0.714 190 N CB -0.591 37.893 38.487 -0.006 0.000 0.959 190 N HN 0.172 nan 8.380 nan 0.000 0.544 191 R N 0.126 120.636 120.500 0.018 0.000 2.607 191 R HA 0.562 4.914 4.340 0.020 0.000 0.261 191 R C 0.384 176.752 176.300 0.114 0.000 1.051 191 R CA -0.648 55.490 56.100 0.063 0.000 1.110 191 R CB 0.604 30.953 30.300 0.082 0.000 1.158 191 R HN 0.245 nan 8.270 nan 0.000 0.543 192 I N 2.075 122.725 120.570 0.134 0.000 2.312 192 I HA 0.207 4.389 4.170 0.020 0.000 0.291 192 I C -0.398 175.861 176.117 0.236 0.000 1.031 192 I CA -0.343 61.052 61.300 0.158 0.000 1.293 192 I CB 0.357 38.428 38.000 0.119 0.000 1.403 192 I HN 0.258 nan 8.210 nan 0.000 0.484 193 F N 6.659 126.674 119.950 0.108 0.000 2.410 193 F HA 0.464 5.002 4.527 0.020 0.000 0.349 193 F C 0.435 176.316 175.800 0.135 0.000 1.117 193 F CA -0.397 57.682 58.000 0.132 0.000 1.104 193 F CB 1.335 40.413 39.000 0.129 0.000 1.122 193 F HN 0.520 nan 8.300 nan 0.000 0.483 194 T N 4.829 119.038 114.554 -0.575 0.000 2.893 194 T HA 0.772 5.134 4.350 0.020 0.000 0.291 194 T C -1.501 172.971 174.700 -0.380 0.000 1.028 194 T CA -0.792 61.159 62.100 -0.248 0.000 0.995 194 T CB 1.859 70.829 68.868 0.170 0.000 1.051 194 T HN 0.678 nan 8.240 nan 0.000 0.470 195 L N 1.769 122.945 121.223 -0.078 0.000 2.415 195 L HA 0.690 5.042 4.340 0.020 0.000 0.256 195 L C -1.258 175.692 176.870 0.133 0.000 1.010 195 L CA -0.617 54.168 54.840 -0.091 0.000 0.826 195 L CB 2.453 44.474 42.059 -0.064 0.000 1.405 195 L HN 0.876 nan 8.230 nan 0.000 0.410 196 N N 2.239 120.950 118.700 0.019 0.000 2.335 196 N HA 0.405 5.157 4.740 0.020 0.000 0.304 196 N C 0.313 175.752 175.510 -0.118 0.000 1.135 196 N CA -0.459 52.623 53.050 0.053 0.000 0.817 196 N CB 2.087 40.608 38.487 0.056 0.000 1.294 196 N HN 0.748 nan 8.380 nan 0.000 0.497 197 L N 1.542 122.687 121.223 -0.130 0.000 2.313 197 L HA -0.080 4.272 4.340 0.020 0.000 0.214 197 L C 1.280 177.928 176.870 -0.370 0.000 1.119 197 L CA 0.448 55.157 54.840 -0.219 0.000 0.809 197 L CB -0.214 41.739 42.059 -0.177 0.000 0.933 197 L HN 0.680 nan 8.230 nan 0.000 0.449 198 S N -1.016 114.416 115.700 -0.447 0.000 1.797 198 S HA -0.307 4.175 4.470 0.020 0.000 0.222 198 S C 0.465 174.603 174.600 -0.771 0.000 0.922 198 S CA 1.574 59.248 58.200 -0.878 0.000 1.575 198 S CB -0.899 61.240 63.200 -1.769 0.000 2.104 198 S HN 0.697 nan 8.310 nan 0.000 0.544 199 A N -0.362 122.079 122.820 -0.633 0.000 2.608 199 A HA 0.683 5.015 4.320 0.020 0.000 0.292 199 A C -2.761 174.657 177.584 -0.278 0.000 1.066 199 A CA -0.687 51.128 52.037 -0.370 0.000 0.676 199 A CB 0.564 19.367 19.000 -0.328 0.000 1.277 199 A HN 0.051 nan 8.150 nan 0.000 0.413 200 P HA -0.092 nan 4.420 nan 0.000 0.215 200 P C 1.421 178.726 177.300 0.008 0.000 1.153 200 P CA 1.816 64.894 63.100 -0.036 0.000 0.853 200 P CB -0.227 31.483 31.700 0.017 0.000 0.788 201 F N -0.640 119.332 119.950 0.038 0.000 2.287 201 F HA -0.165 4.373 4.527 0.019 0.000 0.301 201 F C 1.568 177.491 175.800 0.205 0.000 1.069 201 F CA 1.104 59.172 58.000 0.113 0.000 1.372 201 F CB -1.492 37.707 39.000 0.331 0.000 1.056 201 F HN -0.153 nan 8.300 nan 0.000 0.523 202 I N -0.205 120.345 120.570 -0.034 0.000 2.617 202 I HA -0.120 4.062 4.170 0.020 0.000 0.256 202 I C 2.242 178.456 176.117 0.163 0.000 1.167 202 I CA 0.873 62.198 61.300 0.042 0.000 1.469 202 I CB -1.256 36.580 38.000 -0.274 0.000 1.098 202 I HN 0.255 nan 8.210 nan 0.000 0.436 203 S N 0.260 115.998 115.700 0.063 0.000 2.425 203 S HA -0.046 4.436 4.470 0.020 0.000 0.225 203 S C 1.893 176.486 174.600 -0.011 0.000 1.024 203 S CA 0.693 58.941 58.200 0.080 0.000 0.951 203 S CB 0.148 63.393 63.200 0.075 0.000 0.796 203 S HN 0.484 nan 8.310 nan 0.000 0.498 204 Q N -0.477 119.239 119.800 -0.140 0.000 2.096 204 Q HA 0.067 4.419 4.340 0.020 0.000 0.197 204 Q C 0.876 176.643 176.000 -0.389 0.000 0.964 204 Q CA 1.135 56.679 55.803 -0.431 0.000 0.838 204 Q CB -0.063 28.135 28.738 -0.900 0.000 0.906 204 Q HN 0.551 nan 8.270 nan 0.000 0.444 205 F N -2.566 117.531 119.950 0.244 0.000 2.724 205 F HA 0.172 4.711 4.527 0.020 0.000 0.306 205 F C 0.295 175.959 175.800 -0.228 0.000 1.100 205 F CA -0.244 57.777 58.000 0.036 0.000 1.255 205 F CB 0.553 39.567 39.000 0.022 0.000 1.072 205 F HN -0.050 nan 8.300 nan 0.000 0.589 206 Y N 0.569 121.025 120.300 0.261 0.000 2.698 206 Y HA 0.262 4.824 4.550 0.021 0.000 0.261 206 Y C 1.416 177.398 175.900 0.136 0.000 1.104 206 Y CA -1.464 56.754 58.100 0.196 0.000 1.145 206 Y CB -0.610 37.977 38.460 0.211 0.000 1.191 206 Y HN -0.007 nan 8.280 nan 0.000 0.564 207 K N 0.054 120.572 120.400 0.197 0.000 2.152 207 K HA -0.218 4.114 4.320 0.020 0.000 0.206 207 K C 1.575 178.258 176.600 0.139 0.000 1.048 207 K CA 1.813 58.189 56.287 0.149 0.000 0.933 207 K CB 0.071 32.610 32.500 0.066 0.000 0.721 207 K HN 0.387 nan 8.250 nan 0.000 0.447 208 E N 1.401 121.671 120.200 0.118 0.000 2.038 208 E HA -0.166 4.196 4.350 0.020 0.000 0.195 208 E C 1.917 178.595 176.600 0.130 0.000 1.000 208 E CA 1.781 58.243 56.400 0.103 0.000 0.803 208 E CB 0.069 29.813 29.700 0.074 0.000 0.750 208 E HN 0.345 nan 8.360 nan 0.000 0.448 209 S N 0.818 116.614 115.700 0.159 0.000 2.382 209 S HA -0.172 4.310 4.470 0.020 0.000 0.228 209 S C 1.862 176.568 174.600 0.178 0.000 1.027 209 S CA 0.847 59.148 58.200 0.169 0.000 0.991 209 S CB -0.266 63.052 63.200 0.197 0.000 0.823 209 S HN 0.218 nan 8.310 nan 0.000 0.469 210 L N 1.445 122.782 121.223 0.191 0.000 1.994 210 L HA 0.060 4.412 4.340 0.020 0.000 0.208 210 L C 2.027 179.011 176.870 0.189 0.000 1.071 210 L CA 1.785 56.736 54.840 0.184 0.000 0.745 210 L CB -0.556 41.620 42.059 0.195 0.000 0.892 210 L HN 0.187 nan 8.230 nan 0.000 0.431 211 M N -0.826 118.884 119.600 0.184 0.000 2.557 211 M HA -0.115 4.377 4.480 0.020 0.000 0.259 211 M C 2.038 178.424 176.300 0.143 0.000 1.086 211 M CA 1.088 56.490 55.300 0.169 0.000 1.096 211 M CB -0.943 31.738 32.600 0.135 0.000 1.424 211 M HN 0.303 nan 8.290 nan 0.000 0.488 212 K N -0.310 120.181 120.400 0.151 0.000 2.314 212 K HA 0.035 4.367 4.320 0.020 0.000 0.198 212 K C 1.655 178.383 176.600 0.213 0.000 1.045 212 K CA 0.420 56.798 56.287 0.153 0.000 0.988 212 K CB 0.562 33.148 32.500 0.143 0.000 0.783 212 K HN 0.125 nan 8.250 nan 0.000 0.484 213 V N 0.545 120.596 119.914 0.230 0.000 2.825 213 V HA -0.090 4.042 4.120 0.020 0.000 0.246 213 V C 1.973 178.248 176.094 0.303 0.000 1.068 213 V CA 0.627 63.113 62.300 0.309 0.000 1.088 213 V CB -0.075 31.914 31.823 0.276 0.000 0.733 213 V HN 0.278 nan 8.190 nan 0.000 0.468 214 M N 1.369 121.097 119.600 0.214 0.000 2.143 214 M HA -0.140 4.352 4.480 0.020 0.000 0.258 214 M C -0.700 175.676 176.300 0.126 0.000 1.071 214 M CA 2.382 57.787 55.300 0.174 0.000 1.088 214 M CB -1.297 31.406 32.600 0.172 0.000 1.360 214 M HN 0.179 nan 8.290 nan 0.000 0.404 215 P HA -0.077 nan 4.420 nan 0.000 0.234 215 P C 0.288 177.487 177.300 -0.168 0.000 1.167 215 P CA 1.322 64.356 63.100 -0.111 0.000 0.763 215 P CB -0.221 31.327 31.700 -0.252 0.000 0.835 216 Y N -2.358 117.991 120.300 0.081 0.000 2.458 216 Y HA 0.092 4.655 4.550 0.021 0.000 0.254 216 Y C 0.946 176.972 175.900 0.210 0.000 1.120 216 Y CA -0.324 57.816 58.100 0.067 0.000 1.282 216 Y CB 0.221 38.646 38.460 -0.060 0.000 1.109 216 Y HN -0.385 nan 8.280 nan 0.000 0.526 217 V N 2.578 122.719 119.914 0.377 0.000 2.421 217 V HA -0.086 4.046 4.120 0.020 0.000 0.271 217 V C 0.500 176.692 176.094 0.164 0.000 1.031 217 V CA 0.242 62.741 62.300 0.331 0.000 1.032 217 V CB 0.470 32.410 31.823 0.196 0.000 1.009 217 V HN 0.360 nan 8.190 nan 0.000 0.477 218 D N 3.855 124.349 120.400 0.156 0.000 2.137 218 D HA 0.117 4.769 4.640 0.020 0.000 0.202 218 D C 0.552 176.824 176.300 -0.046 0.000 0.970 218 D CA 1.364 55.403 54.000 0.064 0.000 0.837 218 D CB 0.570 41.427 40.800 0.095 0.000 0.981 218 D HN 0.453 nan 8.370 nan 0.000 0.475 219 I N 1.423 121.923 120.570 -0.117 0.000 2.447 219 I HA 0.221 4.403 4.170 0.020 0.000 0.287 219 I C -1.002 174.854 176.117 -0.435 0.000 1.023 219 I CA -0.910 60.183 61.300 -0.345 0.000 1.083 219 I CB 2.571 40.276 38.000 -0.491 0.000 1.245 219 I HN -0.210 nan 8.210 nan 0.000 0.434 220 L N 7.088 128.027 121.223 -0.473 0.000 2.296 220 L HA 0.598 4.950 4.340 0.020 0.000 0.286 220 L C -1.070 175.481 176.870 -0.533 0.000 1.023 220 L CA 0.194 54.808 54.840 -0.377 0.000 0.812 220 L CB 0.837 42.745 42.059 -0.251 0.000 1.223 220 L HN 0.276 nan 8.230 nan 0.000 0.421 221 F N 2.915 122.757 119.950 -0.180 0.000 2.509 221 F HA 0.919 5.459 4.527 0.021 0.000 0.334 221 F C 0.971 176.758 175.800 -0.021 0.000 1.060 221 F CA 0.093 57.997 58.000 -0.160 0.000 0.997 221 F CB 1.954 40.879 39.000 -0.124 0.000 1.271 221 F HN 0.610 nan 8.300 nan 0.000 0.488 222 G N 0.364 109.333 108.800 0.283 0.000 2.336 222 G HA2 0.188 4.160 3.960 0.020 0.000 0.300 222 G HA3 0.188 4.160 3.960 0.020 0.000 0.300 222 G C -2.134 172.882 174.900 0.194 0.000 1.375 222 G CA -1.070 44.147 45.100 0.194 0.000 0.885 222 G HN 0.911 nan 8.290 nan 0.000 0.599 223 N N -1.460 117.255 118.700 0.025 0.000 2.681 223 N HA 0.513 5.265 4.740 0.020 0.000 0.311 223 N C 0.933 176.375 175.510 -0.112 0.000 1.303 223 N CA 0.113 53.153 53.050 -0.018 0.000 0.926 223 N CB 1.310 39.773 38.487 -0.040 0.000 1.136 223 N HN 0.454 nan 8.380 nan 0.000 0.592 224 E N -0.527 119.617 120.200 -0.094 0.000 2.072 224 E HA -0.153 4.209 4.350 0.020 0.000 0.190 224 E C 1.901 178.409 176.600 -0.152 0.000 0.982 224 E CA 2.055 58.372 56.400 -0.139 0.000 0.803 224 E CB -0.833 28.827 29.700 -0.067 0.000 0.755 224 E HN 0.782 nan 8.360 nan 0.000 0.453 225 T N -0.794 113.699 114.554 -0.101 0.000 2.821 225 T HA -0.101 4.261 4.350 0.020 0.000 0.267 225 T C 1.708 176.346 174.700 -0.104 0.000 1.046 225 T CA 1.237 63.289 62.100 -0.080 0.000 1.139 225 T CB -0.271 68.572 68.868 -0.042 0.000 0.871 225 T HN 0.153 nan 8.240 nan 0.000 0.454 226 E N 1.662 121.783 120.200 -0.132 0.000 2.072 226 E HA 0.150 4.512 4.350 0.020 0.000 0.190 226 E C 2.599 179.093 176.600 -0.177 0.000 0.982 226 E CA 0.948 57.264 56.400 -0.141 0.000 0.803 226 E CB -0.386 29.224 29.700 -0.148 0.000 0.755 226 E HN 0.645 nan 8.360 nan 0.000 0.453 227 A N 1.339 123.941 122.820 -0.364 0.000 1.933 227 A HA -0.092 4.240 4.320 0.020 0.000 0.218 227 A C 2.349 179.800 177.584 -0.222 0.000 1.175 227 A CA 1.620 53.324 52.037 -0.555 0.000 0.628 227 A CB -0.671 17.514 19.000 -1.359 0.000 0.814 227 A HN 0.290 nan 8.150 nan 0.000 0.444 228 A N -0.737 121.977 122.820 -0.176 0.000 1.858 228 A HA -0.086 4.246 4.320 0.020 0.000 0.216 228 A C 2.319 179.859 177.584 -0.073 0.000 1.190 228 A CA 2.325 54.307 52.037 -0.091 0.000 0.617 228 A CB -1.433 17.522 19.000 -0.075 0.000 0.827 228 A HN 0.426 nan 8.150 nan 0.000 0.443 229 T N -0.545 113.967 114.554 -0.069 0.000 2.699 229 T HA -0.192 4.170 4.350 0.020 0.000 0.268 229 T C 1.629 176.284 174.700 -0.076 0.000 1.036 229 T CA 1.732 63.792 62.100 -0.066 0.000 1.147 229 T CB -0.452 68.384 68.868 -0.053 0.000 0.862 229 T HN 0.464 nan 8.240 nan 0.000 0.446 230 F N 2.259 122.085 119.950 -0.206 0.000 2.134 230 F HA 0.034 4.574 4.527 0.021 0.000 0.299 230 F C 2.432 177.998 175.800 -0.390 0.000 1.097 230 F CA 0.815 58.664 58.000 -0.251 0.000 1.264 230 F CB -0.806 38.067 39.000 -0.211 0.000 1.001 230 F HN 0.147 nan 8.300 nan 0.000 0.479 231 A N 0.980 123.590 122.820 -0.350 0.000 1.859 231 A HA -0.270 4.062 4.320 0.020 0.000 0.217 231 A C 2.450 179.798 177.584 -0.394 0.000 1.198 231 A CA 2.071 53.829 52.037 -0.464 0.000 0.629 231 A CB -1.125 17.878 19.000 0.005 0.000 0.830 231 A HN 0.475 nan 8.150 nan 0.000 0.446 232 R N -0.618 119.756 120.500 -0.210 0.000 2.096 232 R HA -0.185 4.167 4.340 0.020 0.000 0.240 232 R C 1.915 178.091 176.300 -0.206 0.000 1.139 232 R CA 1.840 57.849 56.100 -0.150 0.000 0.952 232 R CB -0.277 29.965 30.300 -0.098 0.000 0.854 232 R HN 0.513 nan 8.270 nan 0.000 0.436 233 E N 0.172 120.208 120.200 -0.274 0.000 2.204 233 E HA -0.157 4.205 4.350 0.020 0.000 0.194 233 E C 1.778 178.171 176.600 -0.346 0.000 0.989 233 E CA 0.846 57.087 56.400 -0.265 0.000 0.824 233 E CB 0.039 29.594 29.700 -0.242 0.000 0.756 233 E HN 0.395 nan 8.360 nan 0.000 0.477 234 Q N -0.613 118.835 119.800 -0.586 0.000 2.360 234 Q HA 0.120 4.472 4.340 0.020 0.000 0.202 234 Q C 0.786 176.631 176.000 -0.259 0.000 0.915 234 Q CA 0.549 55.995 55.803 -0.595 0.000 0.943 234 Q CB 0.652 28.643 28.738 -1.246 0.000 1.064 234 Q HN 0.368 nan 8.270 nan 0.000 0.511 235 G N 1.013 109.719 108.800 -0.158 0.000 2.221 235 G HA2 -0.268 3.704 3.960 0.020 0.000 0.265 235 G HA3 -0.268 3.704 3.960 0.020 0.000 0.265 235 G C 0.405 175.428 174.900 0.206 0.000 1.041 235 G CA 0.235 45.342 45.100 0.012 0.000 0.807 235 G HN 0.279 nan 8.290 nan 0.000 0.502 236 F N 0.513 120.409 119.950 -0.089 0.000 2.234 236 F HA 0.113 4.652 4.527 0.020 0.000 0.299 236 F C 1.787 177.568 175.800 -0.032 0.000 1.087 236 F CA 1.199 59.167 58.000 -0.053 0.000 1.340 236 F CB -0.132 38.838 39.000 -0.050 0.000 1.031 236 F HN 0.463 nan 8.300 nan 0.000 0.500 237 E N 0.414 120.713 120.200 0.164 0.000 2.340 237 E HA -0.236 4.126 4.350 0.020 0.000 0.240 237 E C 0.109 176.749 176.600 0.066 0.000 1.154 237 E CA 0.976 57.422 56.400 0.077 0.000 0.717 237 E CB -2.097 27.633 29.700 0.051 0.000 1.250 237 E HN 0.326 nan 8.360 nan 0.000 0.386 238 T N -1.443 113.164 114.554 0.089 0.000 3.291 238 T HA 0.374 4.736 4.350 0.020 0.000 0.344 238 T C -0.029 174.710 174.700 0.065 0.000 1.293 238 T CA -0.664 61.476 62.100 0.066 0.000 1.108 238 T CB 1.125 70.030 68.868 0.062 0.000 1.231 238 T HN 0.068 nan 8.240 nan 0.000 0.474 239 K N 2.356 122.779 120.400 0.039 0.000 2.372 239 K HA 0.193 4.525 4.320 0.020 0.000 0.200 239 K C -0.159 176.456 176.600 0.026 0.000 1.022 239 K CA -0.223 56.079 56.287 0.025 0.000 1.125 239 K CB 0.354 32.861 32.500 0.012 0.000 0.855 239 K HN 0.554 nan 8.250 nan 0.000 0.524 240 D N 0.877 121.300 120.400 0.039 0.000 2.295 240 D HA 0.055 4.707 4.640 0.020 0.000 0.248 240 D C 0.926 177.261 176.300 0.060 0.000 1.154 240 D CA -0.262 53.762 54.000 0.040 0.000 0.857 240 D CB 0.854 41.675 40.800 0.035 0.000 1.117 240 D HN -0.098 nan 8.370 nan 0.000 0.468 241 I N 4.472 125.076 120.570 0.056 0.000 2.127 241 I HA -0.235 3.947 4.170 0.020 0.000 0.241 241 I C 1.864 178.079 176.117 0.162 0.000 1.075 241 I CA 1.589 62.940 61.300 0.084 0.000 1.334 241 I CB 0.029 38.071 38.000 0.071 0.000 1.040 241 I HN 0.466 nan 8.210 nan 0.000 0.405 242 K N -0.217 120.260 120.400 0.129 0.000 2.063 242 K HA -0.255 4.077 4.320 0.020 0.000 0.208 242 K C 2.113 178.780 176.600 0.111 0.000 1.048 242 K CA 1.697 58.059 56.287 0.125 0.000 0.928 242 K CB -0.290 32.258 32.500 0.080 0.000 0.713 242 K HN 0.272 nan 8.250 nan 0.000 0.442 243 E N 1.398 121.647 120.200 0.083 0.000 2.110 243 E HA -0.113 4.249 4.350 0.020 0.000 0.193 243 E C 1.718 178.362 176.600 0.074 0.000 0.988 243 E CA 1.057 57.487 56.400 0.050 0.000 0.804 243 E CB -0.112 29.604 29.700 0.027 0.000 0.745 243 E HN 0.268 nan 8.360 nan 0.000 0.458 244 I N -0.007 120.662 120.570 0.166 0.000 2.353 244 I HA -0.191 3.991 4.170 0.020 0.000 0.248 244 I C 2.266 178.633 176.117 0.417 0.000 1.119 244 I CA 0.953 62.440 61.300 0.312 0.000 1.417 244 I CB -0.319 37.862 38.000 0.303 0.000 1.078 244 I HN 0.136 nan 8.210 nan 0.000 0.421 245 A N 0.423 123.499 122.820 0.427 0.000 2.015 245 A HA -0.213 4.119 4.320 0.020 0.000 0.219 245 A C 2.402 180.070 177.584 0.140 0.000 1.163 245 A CA 1.469 53.722 52.037 0.360 0.000 0.646 245 A CB -0.398 18.752 19.000 0.250 0.000 0.806 245 A HN 0.313 nan 8.150 nan 0.000 0.448 246 K N 0.053 120.514 120.400 0.102 0.000 2.076 246 K HA -0.074 4.258 4.320 0.020 0.000 0.204 246 K C 1.781 178.375 176.600 -0.010 0.000 1.051 246 K CA 1.342 57.647 56.287 0.029 0.000 0.949 246 K CB -0.121 32.383 32.500 0.007 0.000 0.726 246 K HN 0.475 nan 8.250 nan 0.000 0.443 247 K N -0.203 120.151 120.400 -0.076 0.000 2.155 247 K HA -0.025 4.307 4.320 0.020 0.000 0.203 247 K C 2.012 178.605 176.600 -0.012 0.000 1.052 247 K CA 1.546 57.685 56.287 -0.246 0.000 0.948 247 K CB -0.045 31.945 32.500 -0.850 0.000 0.728 247 K HN 0.102 nan 8.250 nan 0.000 0.448 248 T N 1.743 116.448 114.554 0.251 0.000 2.746 248 T HA -0.216 4.146 4.350 0.020 0.000 0.267 248 T C 1.940 176.756 174.700 0.193 0.000 1.039 248 T CA 1.789 64.146 62.100 0.427 0.000 1.142 248 T CB -0.234 68.934 68.868 0.502 0.000 0.866 248 T HN 0.345 nan 8.240 nan 0.000 0.444 249 Q N 1.909 121.761 119.800 0.087 0.000 2.226 249 Q HA 0.084 4.436 4.340 0.020 0.000 0.204 249 Q C 1.904 177.922 176.000 0.029 0.000 0.975 249 Q CA 1.646 57.461 55.803 0.021 0.000 0.866 249 Q CB -0.495 28.233 28.738 -0.016 0.000 0.915 249 Q HN 0.474 nan 8.270 nan 0.000 0.440 250 A N 0.191 123.031 122.820 0.034 0.000 2.251 250 A HA 0.261 4.593 4.320 0.020 0.000 0.209 250 A C 0.483 178.092 177.584 0.042 0.000 1.187 250 A CA -0.349 51.699 52.037 0.019 0.000 0.823 250 A CB -0.255 18.738 19.000 -0.011 0.000 0.846 250 A HN 0.382 nan 8.150 nan 0.000 0.486 251 L N 0.801 122.079 121.223 0.090 0.000 2.499 251 L HA 0.094 4.446 4.340 0.020 0.000 0.281 251 L C -2.012 174.897 176.870 0.064 0.000 1.234 251 L CA -1.433 53.476 54.840 0.115 0.000 0.839 251 L CB -0.121 42.054 42.059 0.194 0.000 1.104 251 L HN 0.084 nan 8.230 nan 0.000 0.500 252 P HA 0.012 nan 4.420 nan 0.000 0.262 252 P C -0.941 176.357 177.300 -0.004 0.000 1.182 252 P CA 0.394 63.503 63.100 0.015 0.000 0.761 252 P CB 0.420 32.126 31.700 0.009 0.000 0.795 253 K N 2.560 122.947 120.400 -0.022 0.000 2.259 253 K HA 0.373 4.705 4.320 0.020 0.000 0.252 253 K C 0.870 177.419 176.600 -0.085 0.000 0.936 253 K CA -0.687 55.575 56.287 -0.043 0.000 0.810 253 K CB 1.184 33.677 32.500 -0.011 0.000 1.143 253 K HN 0.163 nan 8.250 nan 0.000 0.427 254 M N 2.245 121.750 119.600 -0.159 0.000 2.115 254 M HA 0.009 4.501 4.480 0.020 0.000 0.261 254 M C 0.332 176.579 176.300 -0.088 0.000 1.079 254 M CA 1.503 56.683 55.300 -0.200 0.000 1.143 254 M CB -0.096 32.225 32.600 -0.466 0.000 1.332 254 M HN 0.559 nan 8.290 nan 0.000 0.421 255 N N 0.159 118.834 118.700 -0.042 0.000 2.439 255 N HA 0.092 4.844 4.740 0.020 0.000 0.243 255 N C 0.141 175.650 175.510 -0.002 0.000 1.088 255 N CA 0.344 53.390 53.050 -0.007 0.000 0.940 255 N CB 0.522 39.023 38.487 0.023 0.000 1.180 255 N HN 0.309 nan 8.380 nan 0.000 0.505 256 S N 2.664 118.359 115.700 -0.008 0.000 2.603 256 S HA 0.021 4.503 4.470 0.020 0.000 0.229 256 S C 1.245 175.846 174.600 0.002 0.000 0.972 256 S CA 0.363 58.561 58.200 -0.004 0.000 0.935 256 S CB -0.099 63.097 63.200 -0.006 0.000 0.769 256 S HN 0.557 nan 8.310 nan 0.000 0.536 257 K N 0.766 121.169 120.400 0.005 0.000 2.305 257 K HA 0.164 4.496 4.320 0.020 0.000 0.199 257 K C 0.260 176.866 176.600 0.011 0.000 1.047 257 K CA 0.468 56.759 56.287 0.007 0.000 0.976 257 K CB 0.204 32.708 32.500 0.006 0.000 0.765 257 K HN 0.354 nan 8.250 nan 0.000 0.474 258 R N 0.996 121.506 120.500 0.016 0.000 2.483 258 R HA 0.171 4.524 4.340 0.020 0.000 0.303 258 R C -1.090 175.220 176.300 0.015 0.000 0.987 258 R CA -0.696 55.416 56.100 0.020 0.000 0.881 258 R CB 1.750 32.070 30.300 0.033 0.000 1.177 258 R HN -0.114 nan 8.270 nan 0.000 0.451 259 Q N 2.801 122.607 119.800 0.009 0.000 2.288 259 Q HA 0.131 4.483 4.340 0.020 0.000 0.258 259 Q C -0.174 175.824 176.000 -0.004 0.000 0.957 259 Q CA -0.068 55.737 55.803 0.003 0.000 0.919 259 Q CB 0.765 29.503 28.738 0.001 0.000 1.185 259 Q HN 0.343 nan 8.270 nan 0.000 0.408 260 R N 3.282 123.778 120.500 -0.007 0.000 2.817 260 R HA 0.144 4.496 4.340 0.020 0.000 0.264 260 R C -0.436 175.829 176.300 -0.058 0.000 1.009 260 R CA 0.271 56.354 56.100 -0.028 0.000 1.133 260 R CB 0.389 30.676 30.300 -0.022 0.000 1.013 260 R HN 0.683 nan 8.270 nan 0.000 0.453 261 I N 2.890 123.393 120.570 -0.112 0.000 2.689 261 I HA 0.326 4.508 4.170 0.020 0.000 0.299 261 I C -0.824 175.120 176.117 -0.288 0.000 1.059 261 I CA -0.977 60.227 61.300 -0.160 0.000 1.055 261 I CB 2.256 40.170 38.000 -0.144 0.000 1.243 261 I HN 0.325 nan 8.210 nan 0.000 0.425 262 V N 6.401 126.117 119.914 -0.330 0.000 2.577 262 V HA 0.491 4.623 4.120 0.020 0.000 0.303 262 V C -0.426 175.305 176.094 -0.606 0.000 1.042 262 V CA -0.429 61.550 62.300 -0.534 0.000 0.872 262 V CB 2.611 34.122 31.823 -0.520 0.000 0.998 262 V HN 0.476 nan 8.190 nan 0.000 0.423 263 I N 5.334 125.455 120.570 -0.748 0.000 2.420 263 I HA 0.471 4.653 4.170 0.020 0.000 0.282 263 I C -1.282 174.564 176.117 -0.451 0.000 1.019 263 I CA -0.178 60.810 61.300 -0.520 0.000 1.130 263 I CB 1.212 38.994 38.000 -0.362 0.000 1.262 263 I HN 0.399 nan 8.210 nan 0.000 0.454 264 F N 3.862 123.759 119.950 -0.088 0.000 2.420 264 F HA 0.440 4.979 4.527 0.020 0.000 0.342 264 F C 0.904 176.624 175.800 -0.134 0.000 1.113 264 F CA -1.129 56.817 58.000 -0.089 0.000 1.059 264 F CB 1.594 40.569 39.000 -0.041 0.000 1.128 264 F HN 0.289 nan 8.300 nan 0.000 0.475 265 T N -0.184 114.374 114.554 0.006 0.000 2.907 265 T HA 0.473 4.835 4.350 0.020 0.000 0.284 265 T C -0.153 174.536 174.700 -0.019 0.000 1.004 265 T CA -0.747 61.283 62.100 -0.117 0.000 1.063 265 T CB 1.627 70.323 68.868 -0.286 0.000 0.992 265 T HN 0.666 nan 8.240 nan 0.000 0.483 266 Q N 1.054 120.851 119.800 -0.005 0.000 2.144 266 Q HA 0.394 4.746 4.340 0.020 0.000 0.305 266 Q C 1.172 177.172 176.000 0.001 0.000 0.876 266 Q CA -0.283 55.523 55.803 0.005 0.000 1.130 266 Q CB 0.570 29.323 28.738 0.025 0.000 1.267 266 Q HN 1.223 nan 8.270 nan 0.000 0.433 267 G N 1.991 110.787 108.800 -0.006 0.000 2.601 267 G HA2 -0.422 3.550 3.960 0.020 0.000 0.306 267 G HA3 -0.422 3.550 3.960 0.020 0.000 0.306 267 G C 0.595 175.498 174.900 0.006 0.000 1.172 267 G CA 0.389 45.489 45.100 -0.000 0.000 0.966 267 G HN 0.452 nan 8.290 nan 0.000 0.542 268 R N 1.363 121.864 120.500 0.002 0.000 2.317 268 R HA 0.244 4.596 4.340 0.020 0.000 0.208 268 R C -0.125 176.174 176.300 -0.002 0.000 0.914 268 R CA 0.248 56.346 56.100 -0.003 0.000 1.060 268 R CB 0.131 30.429 30.300 -0.004 0.000 1.015 268 R HN 0.401 nan 8.270 nan 0.000 0.498 269 D N 0.942 121.347 120.400 0.007 0.000 2.332 269 D HA 0.081 4.733 4.640 0.020 0.000 0.252 269 D C -0.280 176.041 176.300 0.035 0.000 1.050 269 D CA -0.354 53.656 54.000 0.016 0.000 0.970 269 D CB 0.843 41.654 40.800 0.019 0.000 1.141 269 D HN -0.088 nan 8.370 nan 0.000 0.485 270 D N 0.165 120.594 120.400 0.049 0.000 2.474 270 D HA -0.018 4.634 4.640 0.020 0.000 0.232 270 D C 0.043 176.425 176.300 0.136 0.000 1.177 270 D CA 0.731 54.789 54.000 0.096 0.000 0.876 270 D CB 0.290 41.147 40.800 0.095 0.000 1.208 270 D HN 0.048 nan 8.370 nan 0.000 0.464 271 T N 1.426 116.118 114.554 0.230 0.000 2.837 271 T HA 0.486 4.848 4.350 0.020 0.000 0.285 271 T C 0.416 175.269 174.700 0.255 0.000 0.984 271 T CA -0.428 61.791 62.100 0.197 0.000 1.049 271 T CB 0.520 69.537 68.868 0.247 0.000 0.947 271 T HN 0.114 nan 8.240 nan 0.000 0.472 272 I N 3.323 124.000 120.570 0.179 0.000 2.460 272 I HA 0.542 4.724 4.170 0.020 0.000 0.298 272 I C -0.070 176.103 176.117 0.094 0.000 0.989 272 I CA -0.521 60.893 61.300 0.189 0.000 1.173 272 I CB 1.672 39.785 38.000 0.188 0.000 1.338 272 I HN 0.462 nan 8.210 nan 0.000 0.456 273 M N 5.720 125.401 119.600 0.135 0.000 2.263 273 M HA 0.815 5.307 4.480 0.020 0.000 0.295 273 M C -1.733 174.588 176.300 0.034 0.000 1.028 273 M CA -0.469 54.846 55.300 0.023 0.000 0.921 273 M CB 1.741 34.381 32.600 0.066 0.000 1.601 273 M HN 0.675 nan 8.290 nan 0.000 0.440 274 A N 3.067 125.854 122.820 -0.056 0.000 2.330 274 A HA 0.904 5.236 4.320 0.020 0.000 0.327 274 A C -0.309 177.252 177.584 -0.037 0.000 1.155 274 A CA -0.341 51.682 52.037 -0.024 0.000 0.803 274 A CB 1.226 20.207 19.000 -0.031 0.000 1.208 274 A HN 0.894 nan 8.150 nan 0.000 0.477 275 T N -1.812 112.739 114.554 -0.006 0.000 2.693 275 T HA 0.444 4.806 4.350 0.020 0.000 0.278 275 T C 0.841 175.540 174.700 -0.002 0.000 0.994 275 T CA 0.020 62.115 62.100 -0.007 0.000 1.033 275 T CB 1.073 69.948 68.868 0.012 0.000 1.342 275 T HN 0.590 nan 8.240 nan 0.000 0.538 276 E N 0.365 120.565 120.200 -0.001 0.000 2.077 276 E HA -0.138 4.224 4.350 0.020 0.000 0.193 276 E C 1.947 178.549 176.600 0.004 0.000 0.989 276 E CA 1.590 57.990 56.400 0.001 0.000 0.800 276 E CB -0.204 29.497 29.700 0.001 0.000 0.746 276 E HN 0.599 nan 8.360 nan 0.000 0.452 277 S N 0.059 115.764 115.700 0.009 0.000 2.344 277 S HA -0.067 4.415 4.470 0.020 0.000 0.217 277 S C 0.858 175.465 174.600 0.013 0.000 1.033 277 S CA 1.084 59.290 58.200 0.011 0.000 1.017 277 S CB -0.021 63.189 63.200 0.017 0.000 0.941 277 S HN 0.282 nan 8.310 nan 0.000 0.430 278 E N -1.136 119.076 120.200 0.020 0.000 2.435 278 E HA 0.504 4.866 4.350 0.020 0.000 0.272 278 E C -1.809 174.812 176.600 0.035 0.000 1.031 278 E CA -0.591 55.824 56.400 0.024 0.000 0.872 278 E CB 2.063 31.778 29.700 0.024 0.000 1.588 278 E HN -0.073 nan 8.360 nan 0.000 0.460 279 V N 1.089 121.026 119.914 0.038 0.000 2.448 279 V HA 0.511 4.643 4.120 0.020 0.000 0.295 279 V C -0.390 175.741 176.094 0.061 0.000 1.025 279 V CA -0.342 61.991 62.300 0.055 0.000 0.859 279 V CB 1.575 33.429 31.823 0.051 0.000 0.988 279 V HN 0.621 nan 8.190 nan 0.000 0.431 280 T N 3.178 117.798 114.554 0.109 0.000 2.906 280 T HA 0.821 5.183 4.350 0.020 0.000 0.295 280 T C -0.397 174.375 174.700 0.120 0.000 1.075 280 T CA -0.350 61.789 62.100 0.065 0.000 1.005 280 T CB 2.046 70.955 68.868 0.068 0.000 1.136 280 T HN 0.946 nan 8.240 nan 0.000 0.498 281 A N 1.501 124.279 122.820 -0.069 0.000 2.380 281 A HA 0.912 5.244 4.320 0.020 0.000 0.315 281 A C -1.635 175.812 177.584 -0.229 0.000 1.101 281 A CA -0.629 51.432 52.037 0.040 0.000 0.771 281 A CB 0.818 19.835 19.000 0.029 0.000 1.287 281 A HN 0.718 nan 8.150 nan 0.000 0.436 282 F N 1.022 121.044 119.950 0.120 0.000 2.659 282 F HA 0.544 5.084 4.527 0.021 0.000 0.342 282 F C 0.702 176.579 175.800 0.128 0.000 1.168 282 F CA -0.317 57.781 58.000 0.164 0.000 1.003 282 F CB 1.745 40.916 39.000 0.286 0.000 1.267 282 F HN 0.790 nan 8.300 nan 0.000 0.463 283 A N 2.618 125.520 122.820 0.136 0.000 2.483 283 A HA 0.515 4.847 4.320 0.020 0.000 0.238 283 A C 0.135 177.651 177.584 -0.114 0.000 1.070 283 A CA -0.297 51.755 52.037 0.024 0.000 0.770 283 A CB 0.276 19.277 19.000 0.002 0.000 1.008 283 A HN 0.541 nan 8.150 nan 0.000 0.497 284 V N 2.502 122.279 119.914 -0.227 0.000 3.133 284 V HA 0.074 4.206 4.120 0.020 0.000 0.305 284 V C 0.998 176.959 176.094 -0.222 0.000 1.084 284 V CA -0.447 61.575 62.300 -0.463 0.000 1.089 284 V CB 0.964 32.650 31.823 -0.230 0.000 1.073 284 V HN 0.754 nan 8.190 nan 0.000 0.477 285 L N 2.090 123.215 121.223 -0.164 0.000 2.499 285 L HA 0.069 4.421 4.340 0.020 0.000 0.273 285 L C 0.665 177.530 176.870 -0.008 0.000 1.195 285 L CA -0.063 54.768 54.840 -0.016 0.000 0.882 285 L CB 0.217 42.314 42.059 0.064 0.000 1.133 285 L HN 0.672 nan 8.230 nan 0.000 0.483 286 D N 4.191 124.595 120.400 0.007 0.000 2.738 286 D HA -0.073 4.579 4.640 0.020 0.000 0.226 286 D C 0.727 177.036 176.300 0.014 0.000 1.070 286 D CA 0.367 54.371 54.000 0.008 0.000 1.153 286 D CB 0.125 40.932 40.800 0.012 0.000 1.141 286 D HN 0.523 nan 8.370 nan 0.000 0.459 287 Q N -0.181 119.625 119.800 0.009 0.000 2.412 287 Q HA 0.100 4.452 4.340 0.020 0.000 0.298 287 Q C -0.090 175.911 176.000 0.002 0.000 0.938 287 Q CA -0.581 55.227 55.803 0.009 0.000 0.968 287 Q CB 0.300 29.042 28.738 0.007 0.000 1.187 287 Q HN 0.036 nan 8.270 nan 0.000 0.421 288 D N 2.359 122.761 120.400 0.003 0.000 2.232 288 D HA -0.193 4.459 4.640 0.020 0.000 0.242 288 D C 0.957 177.257 176.300 -0.001 0.000 1.330 288 D CA 0.810 54.810 54.000 0.000 0.000 0.954 288 D CB 0.221 41.022 40.800 0.002 0.000 1.202 288 D HN 0.533 nan 8.370 nan 0.000 0.530 289 Q N -1.589 118.211 119.800 -0.001 0.000 2.222 289 Q HA -0.384 3.968 4.340 0.020 0.000 0.207 289 Q C 0.716 176.713 176.000 -0.006 0.000 0.743 289 Q CA 2.089 57.891 55.803 -0.002 0.000 1.425 289 Q CB -1.570 27.168 28.738 0.000 0.000 1.853 289 Q HN 0.414 nan 8.270 nan 0.000 0.628 290 K N 1.771 122.166 120.400 -0.008 0.000 2.362 290 K HA -0.105 4.227 4.320 0.020 0.000 0.200 290 K C 1.050 177.640 176.600 -0.016 0.000 1.046 290 K CA 1.537 57.816 56.287 -0.014 0.000 0.952 290 K CB -0.363 32.127 32.500 -0.016 0.000 0.753 290 K HN 0.774 nan 8.250 nan 0.000 0.466 291 E N 1.104 121.297 120.200 -0.012 0.000 3.626 291 E HA -0.360 4.002 4.350 0.020 0.000 0.491 291 E C 0.478 177.067 176.600 -0.018 0.000 1.665 291 E CA 2.135 58.527 56.400 -0.013 0.000 1.182 291 E CB -1.680 28.014 29.700 -0.010 0.000 1.106 291 E HN 0.300 nan 8.360 nan 0.000 0.367 292 I N 3.141 123.698 120.570 -0.021 0.000 2.908 292 I HA 0.000 4.182 4.170 0.020 0.000 0.291 292 I C 0.658 176.752 176.117 -0.038 0.000 0.976 292 I CA 0.676 61.959 61.300 -0.028 0.000 2.557 292 I CB -1.790 36.193 38.000 -0.030 0.000 1.609 292 I HN 0.232 nan 8.210 nan 0.000 1.132 293 I N -0.817 119.732 120.570 -0.034 0.000 2.310 293 I HA 0.306 4.488 4.170 0.020 0.000 0.287 293 I C 0.250 176.343 176.117 -0.040 0.000 1.073 293 I CA -0.708 60.568 61.300 -0.041 0.000 1.216 293 I CB 0.630 38.611 38.000 -0.033 0.000 1.415 293 I HN -0.002 nan 8.210 nan 0.000 0.480 294 D N 5.162 125.530 120.400 -0.053 0.000 2.536 294 D HA -0.073 4.580 4.640 0.020 0.000 0.260 294 D C 1.100 177.379 176.300 -0.035 0.000 1.270 294 D CA 0.597 54.568 54.000 -0.049 0.000 0.934 294 D CB 1.009 41.766 40.800 -0.072 0.000 1.129 294 D HN 0.714 nan 8.370 nan 0.000 0.533 295 T N 3.078 117.619 114.554 -0.021 0.000 2.708 295 T HA -0.174 4.188 4.350 0.020 0.000 0.266 295 T C 1.599 176.295 174.700 -0.007 0.000 1.037 295 T CA 1.518 63.611 62.100 -0.011 0.000 1.146 295 T CB -0.346 68.518 68.868 -0.006 0.000 0.865 295 T HN 0.516 nan 8.240 nan 0.000 0.435 296 N N 0.834 119.532 118.700 -0.002 0.000 2.043 296 N HA -0.078 4.674 4.740 0.020 0.000 0.193 296 N C 2.271 177.781 175.510 -0.000 0.000 1.037 296 N CA 1.063 54.121 53.050 0.013 0.000 0.851 296 N CB -0.419 38.087 38.487 0.031 0.000 1.027 296 N HN 0.423 nan 8.380 nan 0.000 0.422 297 G N 0.479 109.264 108.800 -0.025 0.000 2.442 297 G HA2 -0.232 3.740 3.960 0.020 0.000 0.219 297 G HA3 -0.232 3.740 3.960 0.020 0.000 0.219 297 G C 1.540 176.413 174.900 -0.045 0.000 1.141 297 G CA 0.938 46.008 45.100 -0.050 0.000 0.763 297 G HN 0.407 nan 8.290 nan 0.000 0.554 298 A N 0.863 123.665 122.820 -0.029 0.000 1.930 298 A HA 0.198 4.530 4.320 0.020 0.000 0.217 298 A C 2.697 180.301 177.584 0.034 0.000 1.175 298 A CA 1.962 53.996 52.037 -0.004 0.000 0.627 298 A CB -1.037 17.968 19.000 0.008 0.000 0.815 298 A HN 0.512 nan 8.150 nan 0.000 0.443 299 G N 0.205 109.015 108.800 0.017 0.000 2.514 299 G HA2 -0.319 3.653 3.960 0.020 0.000 0.217 299 G HA3 -0.319 3.653 3.960 0.020 0.000 0.217 299 G C 1.135 176.046 174.900 0.017 0.000 1.198 299 G CA 1.310 46.422 45.100 0.019 0.000 0.780 299 G HN 0.449 nan 8.290 nan 0.000 0.565 300 D N 0.858 121.249 120.400 -0.015 0.000 2.149 300 D HA -0.044 4.608 4.640 0.020 0.000 0.198 300 D C 2.739 178.982 176.300 -0.096 0.000 0.990 300 D CA 1.279 55.246 54.000 -0.055 0.000 0.839 300 D CB -0.392 40.384 40.800 -0.039 0.000 0.948 300 D HN 0.340 nan 8.370 nan 0.000 0.460 301 A N 0.057 122.837 122.820 -0.066 0.000 1.898 301 A HA -0.079 4.253 4.320 0.020 0.000 0.214 301 A C 2.058 179.593 177.584 -0.082 0.000 1.183 301 A CA 0.609 52.593 52.037 -0.089 0.000 0.622 301 A CB -0.901 18.041 19.000 -0.097 0.000 0.824 301 A HN 0.225 nan 8.150 nan 0.000 0.444 302 F N 1.213 121.092 119.950 -0.118 0.000 2.043 302 F HA -0.266 4.273 4.527 0.020 0.000 0.297 302 F C 2.228 177.922 175.800 -0.177 0.000 1.118 302 F CA 2.493 60.430 58.000 -0.105 0.000 1.202 302 F CB -0.511 38.440 39.000 -0.083 0.000 0.965 302 F HN 0.043 nan 8.300 nan 0.000 0.482 303 V N 0.728 120.513 119.914 -0.215 0.000 2.282 303 V HA -0.305 3.827 4.120 0.020 0.000 0.249 303 V C 2.771 178.550 176.094 -0.524 0.000 1.057 303 V CA 2.039 63.947 62.300 -0.653 0.000 1.032 303 V CB -1.866 29.367 31.823 -0.984 0.000 0.645 303 V HN 0.615 nan 8.190 nan 0.000 0.447 304 G N -0.009 108.574 108.800 -0.361 0.000 2.440 304 G HA2 -0.166 3.806 3.960 0.020 0.000 0.218 304 G HA3 -0.166 3.806 3.960 0.020 0.000 0.218 304 G C 1.625 176.429 174.900 -0.160 0.000 1.154 304 G CA 0.982 45.945 45.100 -0.228 0.000 0.767 304 G HN 0.606 nan 8.290 nan 0.000 0.552 305 G N 0.194 108.887 108.800 -0.178 0.000 2.422 305 G HA2 -0.177 3.795 3.960 0.020 0.000 0.218 305 G HA3 -0.177 3.795 3.960 0.020 0.000 0.218 305 G C 1.610 176.379 174.900 -0.218 0.000 1.146 305 G CA 0.886 45.897 45.100 -0.149 0.000 0.769 305 G HN 0.348 nan 8.290 nan 0.000 0.547 306 F N 1.270 120.930 119.950 -0.483 0.000 2.075 306 F HA 0.042 4.580 4.527 0.019 0.000 0.297 306 F C 2.515 178.189 175.800 -0.210 0.000 1.113 306 F CA 1.164 58.932 58.000 -0.385 0.000 1.218 306 F CB -0.264 38.507 39.000 -0.382 0.000 0.984 306 F HN 0.030 nan 8.300 nan 0.000 0.472 307 L N -0.032 121.247 121.223 0.093 0.000 2.042 307 L HA -0.260 4.092 4.340 0.020 0.000 0.210 307 L C 2.789 179.637 176.870 -0.037 0.000 1.076 307 L CA 1.573 56.441 54.840 0.046 0.000 0.749 307 L CB -1.266 40.742 42.059 -0.084 0.000 0.893 307 L HN 0.355 nan 8.230 nan 0.000 0.432 308 S N -0.687 114.968 115.700 -0.074 0.000 2.402 308 S HA -0.252 4.230 4.470 0.020 0.000 0.233 308 S C 1.918 176.458 174.600 -0.099 0.000 1.030 308 S CA 1.284 59.441 58.200 -0.071 0.000 1.003 308 S CB -0.180 62.985 63.200 -0.059 0.000 0.813 308 S HN 0.448 nan 8.310 nan 0.000 0.477 309 Q N 0.415 120.120 119.800 -0.158 0.000 2.226 309 Q HA 0.303 4.655 4.340 0.020 0.000 0.199 309 Q C 2.308 178.207 176.000 -0.169 0.000 0.945 309 Q CA 0.521 56.213 55.803 -0.184 0.000 0.861 309 Q CB -0.796 27.784 28.738 -0.264 0.000 0.953 309 Q HN 0.501 nan 8.270 nan 0.000 0.490 310 L N 0.841 121.949 121.223 -0.192 0.000 2.187 310 L HA -0.107 4.245 4.340 0.020 0.000 0.213 310 L C 1.979 178.828 176.870 -0.035 0.000 1.100 310 L CA 1.001 55.774 54.840 -0.113 0.000 0.765 310 L CB -0.180 41.887 42.059 0.014 0.000 0.904 310 L HN 0.037 nan 8.230 nan 0.000 0.437 311 V N -0.165 119.731 119.914 -0.030 0.000 2.970 311 V HA -0.115 4.017 4.120 0.020 0.000 0.260 311 V C 1.900 177.983 176.094 -0.018 0.000 1.100 311 V CA 1.489 63.785 62.300 -0.006 0.000 1.122 311 V CB 0.006 31.827 31.823 -0.004 0.000 0.721 311 V HN 0.707 nan 8.190 nan 0.000 0.483 312 S N -2.270 113.405 115.700 -0.042 0.000 2.741 312 S HA 0.231 4.713 4.470 0.020 0.000 0.247 312 S C 0.211 174.781 174.600 -0.050 0.000 1.050 312 S CA 0.149 58.324 58.200 -0.043 0.000 1.025 312 S CB 0.081 63.250 63.200 -0.052 0.000 0.897 312 S HN 0.508 nan 8.310 nan 0.000 0.508 313 D N 1.331 121.703 120.400 -0.047 0.000 2.911 313 D HA -0.117 4.535 4.640 0.020 0.000 0.227 313 D C -0.253 176.006 176.300 -0.068 0.000 1.164 313 D CA 0.896 54.868 54.000 -0.047 0.000 0.782 313 D CB -0.516 40.266 40.800 -0.031 0.000 1.094 313 D HN 0.371 nan 8.370 nan 0.000 0.425 314 K N 0.242 120.582 120.400 -0.100 0.000 2.219 314 K HA 0.332 4.664 4.320 0.020 0.000 0.258 314 K C -2.179 174.346 176.600 -0.125 0.000 1.008 314 K CA -1.350 54.868 56.287 -0.114 0.000 0.928 314 K CB -0.284 32.130 32.500 -0.144 0.000 0.983 314 K HN 0.046 nan 8.250 nan 0.000 0.484 315 P HA 0.082 nan 4.420 nan 0.000 0.268 315 P C 0.855 178.070 177.300 -0.142 0.000 1.205 315 P CA -0.063 62.985 63.100 -0.087 0.000 0.771 315 P CB 0.369 32.038 31.700 -0.051 0.000 0.858 316 L N 1.253 122.403 121.223 -0.122 0.000 2.211 316 L HA -0.256 4.096 4.340 0.020 0.000 0.216 316 L C 2.018 178.762 176.870 -0.210 0.000 1.092 316 L CA 1.794 56.533 54.840 -0.169 0.000 0.767 316 L CB -1.163 40.873 42.059 -0.038 0.000 0.894 316 L HN 0.458 nan 8.230 nan 0.000 0.437 317 T N -1.381 113.107 114.554 -0.110 0.000 2.857 317 T HA -0.168 4.194 4.350 0.020 0.000 0.266 317 T C 1.807 176.445 174.700 -0.103 0.000 1.048 317 T CA 1.281 63.347 62.100 -0.057 0.000 1.139 317 T CB 0.008 68.938 68.868 0.102 0.000 0.874 317 T HN 0.246 nan 8.240 nan 0.000 0.455 318 E N 0.290 120.412 120.200 -0.131 0.000 2.107 318 E HA -0.051 4.311 4.350 0.020 0.000 0.191 318 E C 2.204 178.646 176.600 -0.263 0.000 0.982 318 E CA 0.753 57.062 56.400 -0.152 0.000 0.809 318 E CB -0.504 29.116 29.700 -0.133 0.000 0.756 318 E HN 0.483 nan 8.360 nan 0.000 0.459 319 C N 0.424 119.463 119.300 -0.434 0.000 2.436 319 C HA -0.060 4.412 4.460 0.020 0.000 0.277 319 C C 2.499 177.137 174.990 -0.587 0.000 1.241 319 C CA 0.464 59.026 59.018 -0.760 0.000 1.721 319 C CB -0.974 25.812 27.740 -1.591 0.000 2.043 319 C HN 0.461 nan 8.230 nan 0.000 0.472 320 I N 0.559 120.888 120.570 -0.402 0.000 2.264 320 I HA -0.223 3.959 4.170 0.020 0.000 0.248 320 I C 2.872 178.826 176.117 -0.272 0.000 1.111 320 I CA 1.521 62.670 61.300 -0.251 0.000 1.382 320 I CB -0.834 36.923 38.000 -0.406 0.000 1.060 320 I HN 0.435 nan 8.210 nan 0.000 0.418 321 R N 0.860 121.275 120.500 -0.143 0.000 2.075 321 R HA -0.118 4.234 4.340 0.020 0.000 0.232 321 R C 2.412 178.719 176.300 0.013 0.000 1.126 321 R CA 1.518 57.628 56.100 0.018 0.000 0.963 321 R CB -0.130 30.186 30.300 0.026 0.000 0.858 321 R HN 0.333 nan 8.270 nan 0.000 0.435 322 A N -0.076 122.685 122.820 -0.099 0.000 1.969 322 A HA -0.032 4.300 4.320 0.020 0.000 0.218 322 A C 2.214 179.745 177.584 -0.088 0.000 1.169 322 A CA 1.529 53.541 52.037 -0.041 0.000 0.635 322 A CB -0.797 18.134 19.000 -0.114 0.000 0.810 322 A HN 0.537 nan 8.150 nan 0.000 0.445 323 G N -1.200 107.377 108.800 -0.371 0.000 2.402 323 G HA2 -0.233 3.739 3.960 0.020 0.000 0.216 323 G HA3 -0.233 3.739 3.960 0.020 0.000 0.216 323 G C 1.499 176.277 174.900 -0.202 0.000 1.162 323 G CA 1.077 45.733 45.100 -0.741 0.000 0.777 323 G HN 0.600 nan 8.290 nan 0.000 0.539 324 H N -0.959 118.167 119.070 0.093 0.000 2.353 324 H HA -0.089 4.479 4.556 0.020 0.000 0.300 324 H C 2.119 177.525 175.328 0.129 0.000 1.090 324 H CA 1.267 57.442 56.048 0.212 0.000 1.327 324 H CB -0.627 29.267 29.762 0.220 0.000 1.383 324 H HN 0.465 nan 8.280 nan 0.000 0.508 325 Y N 1.354 121.747 120.300 0.156 0.000 2.089 325 Y HA -0.199 4.363 4.550 0.019 0.000 0.282 325 Y C 2.675 178.640 175.900 0.110 0.000 1.139 325 Y CA 1.634 59.802 58.100 0.113 0.000 1.123 325 Y CB -0.781 37.723 38.460 0.075 0.000 0.980 325 Y HN 0.132 nan 8.280 nan 0.000 0.493 326 A N 1.128 123.847 122.820 -0.169 0.000 1.884 326 A HA -0.287 4.045 4.320 0.020 0.000 0.219 326 A C 2.496 179.966 177.584 -0.190 0.000 1.197 326 A CA 2.891 54.816 52.037 -0.186 0.000 0.637 326 A CB -1.778 17.189 19.000 -0.055 0.000 0.827 326 A HN 0.758 nan 8.150 nan 0.000 0.450 327 A N -0.042 122.746 122.820 -0.054 0.000 1.940 327 A HA -0.125 4.207 4.320 0.020 0.000 0.219 327 A C 2.457 180.003 177.584 -0.063 0.000 1.176 327 A CA 2.560 54.593 52.037 -0.005 0.000 0.631 327 A CB -0.944 18.144 19.000 0.146 0.000 0.814 327 A HN 1.164 nan 8.150 nan 0.000 0.446 328 S N -1.316 114.329 115.700 -0.091 0.000 2.461 328 S HA 0.064 4.546 4.470 0.020 0.000 0.228 328 S C 1.586 176.092 174.600 -0.157 0.000 1.005 328 S CA 0.900 59.045 58.200 -0.092 0.000 0.942 328 S CB -0.197 62.980 63.200 -0.038 0.000 0.776 328 S HN 0.332 nan 8.310 nan 0.000 0.514 329 I N 1.583 121.984 120.570 -0.282 0.000 3.325 329 I HA 0.269 4.451 4.170 0.020 0.000 0.237 329 I C 0.805 176.753 176.117 -0.281 0.000 1.068 329 I CA 0.008 61.138 61.300 -0.283 0.000 1.511 329 I CB -0.934 36.818 38.000 -0.414 0.000 1.409 329 I HN 0.221 nan 8.210 nan 0.000 0.464 330 I N 4.544 124.892 120.570 -0.371 0.000 2.886 330 I HA -0.074 4.108 4.170 0.020 0.000 0.293 330 I C -0.253 175.714 176.117 -0.250 0.000 1.157 330 I CA 0.895 61.971 61.300 -0.374 0.000 1.472 330 I CB -1.513 36.215 38.000 -0.453 0.000 1.492 330 I HN 0.102 nan 8.210 nan 0.000 0.652 331 I N 5.994 126.432 120.570 -0.219 0.000 2.448 331 I HA 0.342 4.524 4.170 0.020 0.000 0.281 331 I C 0.611 176.619 176.117 -0.182 0.000 1.027 331 I CA -0.517 60.681 61.300 -0.170 0.000 1.111 331 I CB 1.206 39.127 38.000 -0.131 0.000 1.236 331 I HN 0.357 nan 8.210 nan 0.000 0.452 332 R N 5.433 125.811 120.500 -0.204 0.000 2.543 332 R HA 0.465 4.817 4.340 0.020 0.000 0.277 332 R C -0.422 175.749 176.300 -0.214 0.000 1.074 332 R CA -0.197 55.746 56.100 -0.262 0.000 1.076 332 R CB 0.635 30.724 30.300 -0.353 0.000 0.993 332 R HN 0.514 nan 8.270 nan 0.000 0.459 333 R N 1.293 121.667 120.500 -0.210 0.000 2.837 333 R HA 0.314 4.666 4.340 0.020 0.000 0.271 333 R C -0.654 175.589 176.300 -0.095 0.000 0.993 333 R CA -0.857 55.166 56.100 -0.129 0.000 0.931 333 R CB 2.016 32.264 30.300 -0.088 0.000 1.206 333 R HN 0.517 nan 8.270 nan 0.000 0.474 334 T N -0.098 114.424 114.554 -0.054 0.000 2.909 334 T HA 0.371 4.733 4.350 0.020 0.000 0.289 334 T C 0.842 175.546 174.700 0.006 0.000 1.005 334 T CA 0.976 63.066 62.100 -0.017 0.000 1.084 334 T CB 0.945 69.800 68.868 -0.022 0.000 0.975 334 T HN 0.789 nan 8.240 nan 0.000 0.509 335 G N 1.159 109.976 108.800 0.028 0.000 2.198 335 G HA2 -0.278 3.694 3.960 0.020 0.000 0.260 335 G HA3 -0.278 3.694 3.960 0.020 0.000 0.260 335 G C 1.094 176.026 174.900 0.054 0.000 1.025 335 G CA 0.284 45.413 45.100 0.048 0.000 0.769 335 G HN 0.809 nan 8.290 nan 0.000 0.507 336 C N -0.268 119.043 119.300 0.018 0.000 2.576 336 C HA 0.313 4.785 4.460 0.020 0.000 0.281 336 C C 2.215 177.096 174.990 -0.182 0.000 1.292 336 C CA 1.433 60.427 59.018 -0.039 0.000 1.697 336 C CB -0.833 26.883 27.740 -0.041 0.000 2.109 336 C HN 0.978 nan 8.230 nan 0.000 0.497 337 T N 0.188 114.629 114.554 -0.189 0.000 2.910 337 T HA 0.462 4.824 4.350 0.020 0.000 0.293 337 T C -0.610 173.981 174.700 -0.183 0.000 1.015 337 T CA -0.184 61.695 62.100 -0.367 0.000 1.094 337 T CB 0.174 68.903 68.868 -0.232 0.000 0.968 337 T HN 0.326 nan 8.240 nan 0.000 0.521 338 F N 1.848 121.797 119.950 -0.002 0.000 2.385 338 F HA 0.454 4.993 4.527 0.020 0.000 0.336 338 F C -1.631 174.174 175.800 0.009 0.000 1.100 338 F CA -2.567 55.433 58.000 0.000 0.000 1.116 338 F CB 0.251 39.250 39.000 -0.002 0.000 1.166 338 F HN 0.403 nan 8.300 nan 0.000 0.511 339 P HA 0.023 nan 4.420 nan 0.000 0.265 339 P C 0.211 177.587 177.300 0.126 0.000 1.193 339 P CA 0.080 63.261 63.100 0.136 0.000 0.765 339 P CB 0.622 32.384 31.700 0.103 0.000 0.823 340 E N 1.204 121.467 120.200 0.104 0.000 2.085 340 E HA -0.144 4.218 4.350 0.020 0.000 0.194 340 E C 0.169 176.807 176.600 0.064 0.000 0.994 340 E CA 1.177 57.623 56.400 0.077 0.000 0.801 340 E CB 0.029 29.763 29.700 0.057 0.000 0.743 340 E HN 0.400 nan 8.360 nan 0.000 0.453 341 K N 0.791 121.227 120.400 0.061 0.000 2.328 341 K HA 0.391 4.723 4.320 0.020 0.000 0.246 341 K C -2.481 174.142 176.600 0.038 0.000 0.955 341 K CA -2.364 53.949 56.287 0.044 0.000 0.817 341 K CB 1.009 33.532 32.500 0.038 0.000 1.208 341 K HN -0.104 nan 8.250 nan 0.000 0.432 342 P HA 0.243 nan 4.420 nan 0.000 0.282 342 P C -0.969 176.324 177.300 -0.011 0.000 1.249 342 P CA -0.287 62.823 63.100 0.017 0.000 0.806 342 P CB 0.683 32.397 31.700 0.022 0.000 0.984 343 D N 1.328 121.702 120.400 -0.045 0.000 2.551 343 D HA 0.172 4.824 4.640 0.020 0.000 0.294 343 D C -0.149 175.991 176.300 -0.266 0.000 1.201 343 D CA -0.480 53.398 54.000 -0.203 0.000 0.941 343 D CB -0.494 40.224 40.800 -0.137 0.000 0.995 343 D HN 0.137 nan 8.370 nan 0.000 0.502 344 F N 2.444 122.180 119.950 -0.356 0.000 2.553 344 F HA 0.268 4.807 4.527 0.019 0.000 0.282 344 F C 0.507 176.226 175.800 -0.135 0.000 1.089 344 F CA 0.667 58.539 58.000 -0.214 0.000 1.411 344 F CB 0.054 38.997 39.000 -0.094 0.000 1.125 344 F HN 0.203 nan 8.300 nan 0.000 0.610 345 H N 0.000 118.899 119.070 -0.285 0.000 2.539 345 H HA 0.000 4.568 4.556 0.021 0.000 0.296 345 H CA 0.000 55.849 56.048 -0.331 0.000 1.023 345 H CB 0.000 29.598 29.762 -0.274 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496