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 3gkf_1_M DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.916 174.900 0.026 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 K N 0.656 121.090 120.400 0.057 0.000 2.164 11 K HA 0.507 4.828 4.320 0.001 0.000 0.258 11 K C -1.629 175.000 176.600 0.049 0.000 0.951 11 K CA -0.782 55.517 56.287 0.019 0.000 0.844 11 K CB 1.991 34.536 32.500 0.075 0.000 1.099 11 K HN 0.056 nan 8.250 nan 0.000 0.435 12 D N 2.460 122.814 120.400 -0.078 0.000 2.440 12 D HA 0.201 4.842 4.640 0.001 0.000 0.239 12 D C -0.450 175.786 176.300 -0.107 0.000 1.084 12 D CA -0.442 53.555 54.000 -0.005 0.000 0.843 12 D CB 0.488 41.283 40.800 -0.008 0.000 1.097 12 D HN 0.363 nan 8.370 nan 0.000 0.531 13 F N 2.050 122.001 119.950 0.002 0.000 2.765 13 F HA 0.194 4.722 4.527 0.001 0.000 0.302 13 F C 1.375 177.176 175.800 0.003 0.000 1.111 13 F CA -0.489 57.512 58.000 0.002 0.000 1.359 13 F CB 0.052 39.052 39.000 0.001 0.000 1.097 13 F HN 0.322 nan 8.300 nan 0.000 0.577 14 R N 1.386 121.973 120.500 0.145 0.000 3.188 14 R HA -0.224 4.117 4.340 0.001 0.000 0.247 14 R C 0.673 177.028 176.300 0.093 0.000 0.918 14 R CA 0.836 56.988 56.100 0.087 0.000 0.629 14 R CB -2.147 28.183 30.300 0.049 0.000 1.087 14 R HN 0.426 nan 8.270 nan 0.000 0.462 15 T N -2.227 112.386 114.554 0.099 0.000 2.962 15 T HA -0.170 4.181 4.350 0.001 0.000 0.270 15 T C 1.256 175.982 174.700 0.043 0.000 1.088 15 T CA 0.997 63.137 62.100 0.067 0.000 1.127 15 T CB -0.242 68.651 68.868 0.042 0.000 0.883 15 T HN 0.632 nan 8.240 nan 0.000 0.493 16 D N 0.622 121.046 120.400 0.039 0.000 2.348 16 D HA -0.066 4.574 4.640 0.001 0.000 0.216 16 D C 0.896 177.212 176.300 0.027 0.000 0.970 16 D CA 0.383 54.399 54.000 0.028 0.000 0.889 16 D CB -0.137 40.678 40.800 0.025 0.000 0.912 16 D HN 0.423 nan 8.370 nan 0.000 0.524 17 Q N 1.155 120.974 119.800 0.033 0.000 2.339 17 Q HA 0.335 4.676 4.340 0.001 0.000 0.268 17 Q C -2.655 173.364 176.000 0.032 0.000 1.027 17 Q CA -1.866 53.954 55.803 0.029 0.000 0.759 17 Q CB 2.581 31.335 28.738 0.027 0.000 1.244 17 Q HN 0.040 nan 8.270 nan 0.000 0.464 18 P HA 0.081 nan 4.420 nan 0.000 0.290 18 P C -1.119 176.198 177.300 0.028 0.000 1.276 18 P CA -0.510 62.607 63.100 0.029 0.000 0.808 18 P CB 1.110 32.824 31.700 0.022 0.000 0.966 19 Q N 2.576 122.395 119.800 0.032 0.000 2.315 19 Q HA 0.072 4.413 4.340 0.001 0.000 0.289 19 Q C -0.762 175.255 176.000 0.028 0.000 1.044 19 Q CA 0.513 56.335 55.803 0.031 0.000 0.920 19 Q CB 0.423 29.182 28.738 0.034 0.000 1.214 19 Q HN 0.324 nan 8.270 nan 0.000 0.392 20 K N 3.046 123.464 120.400 0.029 0.000 2.422 20 K HA 0.362 4.683 4.320 0.001 0.000 0.251 20 K C -1.302 175.318 176.600 0.034 0.000 0.933 20 K CA -0.866 55.438 56.287 0.028 0.000 0.798 20 K CB 1.300 33.815 32.500 0.025 0.000 1.238 20 K HN 0.611 nan 8.250 nan 0.000 0.428 21 N N 2.529 121.250 118.700 0.035 0.000 2.458 21 N HA 0.216 4.957 4.740 0.001 0.000 0.270 21 N C -0.717 174.821 175.510 0.047 0.000 1.102 21 N CA -0.237 52.839 53.050 0.044 0.000 0.967 21 N CB 0.470 38.982 38.487 0.042 0.000 1.078 21 N HN 0.402 nan 8.380 nan 0.000 0.471 22 I N 4.006 124.612 120.570 0.059 0.000 2.517 22 I HA 0.107 4.278 4.170 0.001 0.000 0.285 22 I C -1.510 174.653 176.117 0.076 0.000 1.106 22 I CA -1.157 60.179 61.300 0.061 0.000 1.402 22 I CB -0.022 38.020 38.000 0.069 0.000 1.399 22 I HN 0.366 nan 8.210 nan 0.000 0.535 23 P HA 0.066 nan 4.420 nan 0.000 0.269 23 P C -0.931 176.432 177.300 0.105 0.000 1.209 23 P CA -0.178 62.962 63.100 0.068 0.000 0.776 23 P CB 0.317 32.032 31.700 0.024 0.000 0.876 24 F N 2.043 121.969 119.950 -0.041 0.000 2.361 24 F HA 0.246 4.774 4.527 0.001 0.000 0.364 24 F C 1.271 177.030 175.800 -0.069 0.000 1.117 24 F CA -0.218 57.744 58.000 -0.062 0.000 1.071 24 F CB 0.914 39.868 39.000 -0.077 0.000 1.188 24 F HN 0.306 nan 8.300 nan 0.000 0.464 25 T N 2.849 117.135 114.554 -0.446 0.000 3.044 25 T HA 0.103 4.454 4.350 0.001 0.000 0.250 25 T C 0.674 175.175 174.700 -0.331 0.000 1.081 25 T CA -0.195 61.734 62.100 -0.285 0.000 1.040 25 T CB -0.190 68.547 68.868 -0.218 0.000 0.962 25 T HN 0.361 nan 8.240 nan 0.000 0.506 26 L N 3.007 123.887 121.223 -0.572 0.000 2.615 26 L HA 0.140 4.481 4.340 0.001 0.000 0.284 26 L C 0.570 177.303 176.870 -0.229 0.000 1.237 26 L CA -0.011 54.577 54.840 -0.421 0.000 0.905 26 L CB -0.103 41.683 42.059 -0.454 0.000 1.149 26 L HN 0.227 nan 8.230 nan 0.000 0.499 27 K N 4.805 125.061 120.400 -0.240 0.000 2.419 27 K HA 0.254 4.575 4.320 0.001 0.000 0.282 27 K C 1.037 177.559 176.600 -0.130 0.000 1.056 27 K CA 0.801 56.987 56.287 -0.168 0.000 1.035 27 K CB -0.201 32.192 32.500 -0.178 0.000 0.921 27 K HN 0.969 nan 8.250 nan 0.000 0.472 28 G N 3.131 111.885 108.800 -0.078 0.000 2.162 28 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 28 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 28 G C 0.355 175.238 174.900 -0.029 0.000 0.976 28 G CA 0.236 45.302 45.100 -0.056 0.000 0.655 28 G HN 0.678 nan 8.290 nan 0.000 0.533 29 C N 0.952 120.259 119.300 0.011 0.000 2.647 29 C HA 0.607 5.067 4.460 0.001 0.000 0.296 29 C C 2.281 177.347 174.990 0.128 0.000 1.403 29 C CA 0.089 59.146 59.018 0.065 0.000 1.781 29 C CB -0.421 27.401 27.740 0.136 0.000 2.464 29 C HN 0.733 nan 8.230 nan 0.000 0.559 30 G N 0.459 109.315 108.800 0.094 0.000 2.712 30 G HA2 0.269 4.229 3.960 0.001 0.000 0.212 30 G HA3 0.269 4.229 3.960 0.001 0.000 0.212 30 G C 1.002 175.909 174.900 0.011 0.000 1.142 30 G CA 0.920 46.081 45.100 0.101 0.000 0.789 30 G HN 0.624 nan 8.290 nan 0.000 0.535 31 A N 0.332 123.140 122.820 -0.021 0.000 2.793 31 A HA 0.687 5.007 4.320 0.001 0.000 0.301 31 A C 0.077 177.625 177.584 -0.059 0.000 1.172 31 A CA -0.409 51.607 52.037 -0.035 0.000 0.973 31 A CB -0.011 18.976 19.000 -0.022 0.000 1.164 31 A HN 0.200 nan 8.150 nan 0.000 0.542 32 L N -0.445 120.714 121.223 -0.107 0.000 2.330 32 L HA 0.433 4.773 4.340 0.001 0.000 0.271 32 L C 0.008 176.799 176.870 -0.132 0.000 1.013 32 L CA -1.072 53.696 54.840 -0.120 0.000 0.816 32 L CB 1.430 43.398 42.059 -0.151 0.000 1.287 32 L HN 0.310 nan 8.230 nan 0.000 0.435 33 D N -0.007 120.348 120.400 -0.074 0.000 2.378 33 D HA -0.106 4.535 4.640 0.001 0.000 0.238 33 D C 0.628 176.915 176.300 -0.022 0.000 1.180 33 D CA 0.283 54.273 54.000 -0.017 0.000 0.895 33 D CB 0.847 41.658 40.800 0.018 0.000 1.192 33 D HN 0.434 nan 8.370 nan 0.000 0.438 34 W N 2.310 123.539 121.300 -0.119 0.000 2.318 34 W HA -0.125 4.535 4.660 0.001 0.000 0.313 34 W C 2.119 178.570 176.519 -0.114 0.000 1.221 34 W CA 1.964 59.232 57.345 -0.128 0.000 1.266 34 W CB -0.524 28.887 29.460 -0.082 0.000 1.150 34 W HN 0.560 nan 8.180 nan 0.000 0.496 35 G N 0.267 109.297 108.800 0.383 0.000 2.446 35 G HA2 -0.358 3.603 3.960 0.001 0.000 0.217 35 G HA3 -0.358 3.603 3.960 0.001 0.000 0.217 35 G C 1.451 176.340 174.900 -0.018 0.000 1.168 35 G CA 1.207 46.466 45.100 0.265 0.000 0.771 35 G HN 0.395 nan 8.290 nan 0.000 0.551 36 M N -0.054 119.513 119.600 -0.055 0.000 2.132 36 M HA -0.041 4.440 4.480 0.001 0.000 0.263 36 M C 2.685 178.871 176.300 -0.190 0.000 1.065 36 M CA 1.521 56.764 55.300 -0.095 0.000 1.122 36 M CB -0.107 32.446 32.600 -0.078 0.000 1.365 36 M HN 0.245 nan 8.290 nan 0.000 0.411 37 Q N -0.997 118.586 119.800 -0.362 0.000 2.170 37 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 37 Q C 2.190 177.917 176.000 -0.455 0.000 0.976 37 Q CA 1.720 57.173 55.803 -0.583 0.000 0.858 37 Q CB -0.176 27.901 28.738 -1.102 0.000 0.907 37 Q HN 0.586 nan 8.270 nan 0.000 0.433 38 S N 0.403 115.756 115.700 -0.579 0.000 2.355 38 S HA -0.135 4.336 4.470 0.001 0.000 0.222 38 S C 1.839 176.329 174.600 -0.183 0.000 1.031 38 S CA 1.024 58.911 58.200 -0.522 0.000 0.993 38 S CB 0.060 62.834 63.200 -0.709 0.000 0.859 38 S HN 0.273 nan 8.310 nan 0.000 0.453 39 R N 0.284 120.718 120.500 -0.110 0.000 2.081 39 R HA 0.061 4.402 4.340 0.001 0.000 0.235 39 R C 2.360 178.669 176.300 0.015 0.000 1.131 39 R CA 1.452 57.534 56.100 -0.030 0.000 0.960 39 R CB -0.449 29.841 30.300 -0.016 0.000 0.856 39 R HN 0.401 nan 8.270 nan 0.000 0.436 40 L N -0.013 121.235 121.223 0.043 0.000 2.083 40 L HA -0.167 4.174 4.340 0.001 0.000 0.209 40 L C 2.272 179.279 176.870 0.228 0.000 1.083 40 L CA 1.098 56.043 54.840 0.176 0.000 0.752 40 L CB -0.301 41.866 42.059 0.180 0.000 0.899 40 L HN 0.153 nan 8.230 nan 0.000 0.433 41 S N -0.662 115.131 115.700 0.154 0.000 2.419 41 S HA -0.110 4.361 4.470 0.001 0.000 0.233 41 S C 2.016 176.659 174.600 0.072 0.000 1.016 41 S CA 0.889 59.169 58.200 0.133 0.000 0.974 41 S CB -0.146 63.110 63.200 0.094 0.000 0.786 41 S HN 0.349 nan 8.310 nan 0.000 0.492 42 R N 0.482 121.006 120.500 0.039 0.000 2.092 42 R HA 0.042 4.383 4.340 0.001 0.000 0.231 42 R C 2.043 178.340 176.300 -0.006 0.000 1.119 42 R CA 1.144 57.253 56.100 0.015 0.000 0.970 42 R CB -0.359 29.942 30.300 0.001 0.000 0.864 42 R HN 0.430 nan 8.270 nan 0.000 0.440 43 I N -0.471 120.091 120.570 -0.013 0.000 2.296 43 I HA -0.106 4.065 4.170 0.001 0.000 0.242 43 I C 0.319 176.264 176.117 -0.287 0.000 1.087 43 I CA 0.772 61.971 61.300 -0.169 0.000 1.393 43 I CB -0.007 37.856 38.000 -0.229 0.000 1.093 43 I HN -0.092 nan 8.210 nan 0.000 0.421 44 F N 2.141 122.080 119.950 -0.018 0.000 2.391 44 F HA 0.237 4.765 4.527 0.001 0.000 0.359 44 F C 0.732 176.487 175.800 -0.076 0.000 1.122 44 F CA -0.811 57.159 58.000 -0.050 0.000 1.120 44 F CB 0.135 39.094 39.000 -0.068 0.000 1.142 44 F HN 0.002 nan 8.300 nan 0.000 0.483 45 N N 5.688 124.412 118.700 0.039 0.000 2.411 45 N HA -0.011 4.730 4.740 0.001 0.000 0.261 45 N C -1.885 173.592 175.510 -0.054 0.000 1.248 45 N CA -1.032 52.002 53.050 -0.027 0.000 0.885 45 N CB 1.284 39.697 38.487 -0.123 0.000 1.062 45 N HN 0.224 nan 8.380 nan 0.000 0.471 46 P HA -0.106 nan 4.420 nan 0.000 0.216 46 P C 1.106 178.341 177.300 -0.108 0.000 1.153 46 P CA 1.282 64.321 63.100 -0.103 0.000 0.848 46 P CB 0.336 31.999 31.700 -0.062 0.000 0.787 47 K N -0.479 119.877 120.400 -0.073 0.000 2.009 47 K HA -0.101 4.219 4.320 0.001 0.000 0.210 47 K C 2.104 178.647 176.600 -0.094 0.000 1.049 47 K CA 2.355 58.603 56.287 -0.064 0.000 0.929 47 K CB -1.648 30.836 32.500 -0.026 0.000 0.714 47 K HN 0.315 nan 8.250 nan 0.000 0.440 48 T N -3.051 111.419 114.554 -0.140 0.000 3.037 48 T HA 0.182 4.533 4.350 0.001 0.000 0.251 48 T C 1.249 175.852 174.700 -0.161 0.000 1.079 48 T CA 0.827 62.823 62.100 -0.173 0.000 1.067 48 T CB 0.241 68.925 68.868 -0.306 0.000 0.948 48 T HN 0.374 nan 8.240 nan 0.000 0.496 49 G N 1.274 109.989 108.800 -0.142 0.000 2.198 49 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 49 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 49 G C -0.159 174.747 174.900 0.010 0.000 1.025 49 G CA 0.553 45.591 45.100 -0.104 0.000 0.769 49 G HN 0.754 nan 8.290 nan 0.000 0.507 50 K N -1.342 119.055 120.400 -0.005 0.000 2.480 50 K HA 0.792 5.112 4.320 0.001 0.000 0.258 50 K C -0.713 175.894 176.600 0.011 0.000 0.990 50 K CA -0.564 55.766 56.287 0.071 0.000 0.857 50 K CB 2.248 34.701 32.500 -0.079 0.000 1.384 50 K HN 0.102 nan 8.250 nan 0.000 0.446 51 T N 0.241 114.819 114.554 0.041 0.000 2.916 51 T HA 0.446 4.797 4.350 0.001 0.000 0.305 51 T C -1.678 173.055 174.700 0.055 0.000 1.119 51 T CA -0.576 61.508 62.100 -0.027 0.000 1.008 51 T CB 1.346 69.945 68.868 -0.449 0.000 1.129 51 T HN 0.175 nan 8.240 nan 0.000 0.480 52 V N 5.592 125.546 119.914 0.066 0.000 2.347 52 V HA 0.506 4.627 4.120 0.001 0.000 0.280 52 V C 0.115 176.210 176.094 0.002 0.000 1.021 52 V CA -0.664 61.645 62.300 0.015 0.000 0.847 52 V CB 1.231 33.032 31.823 -0.036 0.000 0.990 52 V HN 0.871 nan 8.190 nan 0.000 0.444 53 M N 6.149 125.754 119.600 0.008 0.000 2.268 53 M HA 0.572 5.053 4.480 0.001 0.000 0.344 53 M C -1.419 174.940 176.300 0.098 0.000 1.106 53 M CA -0.903 54.408 55.300 0.018 0.000 1.010 53 M CB 1.517 34.102 32.600 -0.025 0.000 1.649 53 M HN 0.572 nan 8.290 nan 0.000 0.443 54 L N 5.777 127.093 121.223 0.155 0.000 2.287 54 L HA 0.623 4.964 4.340 0.001 0.000 0.280 54 L C -0.844 176.233 176.870 0.344 0.000 1.055 54 L CA 0.059 55.065 54.840 0.276 0.000 0.863 54 L CB 0.664 42.920 42.059 0.327 0.000 1.245 54 L HN 0.751 nan 8.230 nan 0.000 0.432 55 A N 5.387 128.380 122.820 0.288 0.000 2.260 55 A HA 0.607 4.927 4.320 0.001 0.000 0.308 55 A C -0.492 177.250 177.584 0.264 0.000 1.254 55 A CA -0.459 51.666 52.037 0.146 0.000 0.874 55 A CB -0.226 18.812 19.000 0.064 0.000 1.153 55 A HN 0.732 nan 8.150 nan 0.000 0.527 56 F N 1.405 121.339 119.950 -0.027 0.000 2.679 56 F HA 0.321 4.848 4.527 0.001 0.000 0.354 56 F C 0.263 176.053 175.800 -0.018 0.000 1.423 56 F CA -0.968 56.993 58.000 -0.065 0.000 1.141 56 F CB 0.570 39.480 39.000 -0.151 0.000 1.168 56 F HN 0.451 nan 8.300 nan 0.000 0.530 57 D N -1.079 119.181 120.400 -0.233 0.000 2.349 57 D HA -0.086 4.555 4.640 0.001 0.000 0.214 57 D C 1.239 177.626 176.300 0.145 0.000 1.063 57 D CA 0.161 54.099 54.000 -0.104 0.000 0.847 57 D CB -0.686 40.030 40.800 -0.140 0.000 0.933 57 D HN 0.526 nan 8.370 nan 0.000 0.513 58 H N 1.037 120.225 119.070 0.197 0.000 2.489 58 H HA -0.008 4.549 4.556 0.001 0.000 0.293 58 H C 2.156 177.441 175.328 -0.071 0.000 1.066 58 H CA 1.181 57.304 56.048 0.124 0.000 1.305 58 H CB -0.263 29.536 29.762 0.062 0.000 1.386 58 H HN 0.329 nan 8.280 nan 0.000 0.551 59 G N 1.573 110.459 108.800 0.143 0.000 2.479 59 G HA2 -0.324 3.637 3.960 0.001 0.000 0.220 59 G HA3 -0.324 3.637 3.960 0.001 0.000 0.220 59 G C 1.569 176.514 174.900 0.074 0.000 1.115 59 G CA 0.883 46.017 45.100 0.057 0.000 0.757 59 G HN 0.634 nan 8.290 nan 0.000 0.560 60 Y N 1.095 121.472 120.300 0.129 0.000 2.274 60 Y HA -0.002 4.548 4.550 0.001 0.000 0.290 60 Y C 1.898 177.965 175.900 0.279 0.000 1.145 60 Y CA 1.284 59.494 58.100 0.183 0.000 1.203 60 Y CB -0.607 37.958 38.460 0.176 0.000 0.984 60 Y HN 0.313 nan 8.280 nan 0.000 0.533 61 F N -1.764 117.935 119.950 -0.418 0.000 2.746 61 F HA 0.458 4.986 4.527 0.002 0.000 0.320 61 F C 1.382 177.099 175.800 -0.139 0.000 1.097 61 F CA -0.413 57.430 58.000 -0.262 0.000 1.195 61 F CB -0.065 38.694 39.000 -0.402 0.000 1.056 61 F HN -0.024 nan 8.300 nan 0.000 0.562 62 Q N 1.377 120.758 119.800 -0.698 0.000 2.280 62 Q HA 0.372 4.713 4.340 0.001 0.000 0.228 62 Q C 1.178 177.030 176.000 -0.248 0.000 0.857 62 Q CA 0.290 55.733 55.803 -0.599 0.000 0.939 62 Q CB 1.241 29.521 28.738 -0.764 0.000 1.114 62 Q HN 0.605 nan 8.270 nan 0.000 0.514 63 G N 2.152 110.868 108.800 -0.141 0.000 2.598 63 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 63 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 63 G C -2.530 172.343 174.900 -0.044 0.000 1.302 63 G CA -0.735 44.330 45.100 -0.059 0.000 0.903 63 G HN 0.103 nan 8.290 nan 0.000 0.575 64 P HA 0.342 nan 4.420 nan 0.000 0.241 64 P C 0.480 177.772 177.300 -0.014 0.000 1.760 64 P CA 0.106 63.203 63.100 -0.006 0.000 1.081 64 P CB 0.211 31.912 31.700 0.001 0.000 1.975 65 T N 1.640 116.180 114.554 -0.023 0.000 2.855 65 T HA 0.059 4.410 4.350 0.001 0.000 0.322 65 T C 0.575 175.286 174.700 0.019 0.000 1.088 65 T CA 0.422 62.509 62.100 -0.021 0.000 1.104 65 T CB -0.008 68.837 68.868 -0.038 0.000 0.996 65 T HN 0.223 nan 8.240 nan 0.000 0.549 66 T N 2.549 117.117 114.554 0.023 0.000 2.867 66 T HA 0.390 4.740 4.350 0.001 0.000 0.297 66 T C 1.501 176.266 174.700 0.108 0.000 0.989 66 T CA 0.490 62.615 62.100 0.041 0.000 1.159 66 T CB 0.265 69.143 68.868 0.017 0.000 0.928 66 T HN 0.961 nan 8.240 nan 0.000 0.538 67 G N 2.546 111.409 108.800 0.105 0.000 2.241 67 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 67 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 67 G C 0.543 175.536 174.900 0.156 0.000 0.998 67 G CA 0.051 45.264 45.100 0.188 0.000 0.621 67 G HN 0.674 nan 8.290 nan 0.000 0.519 68 L N 0.427 121.698 121.223 0.081 0.000 2.769 68 L HA 0.434 4.774 4.340 0.001 0.000 0.240 68 L C 1.914 178.795 176.870 0.018 0.000 1.163 68 L CA 0.147 54.989 54.840 0.004 0.000 0.962 68 L CB 0.457 42.515 42.059 -0.001 0.000 1.258 68 L HN 0.099 nan 8.230 nan 0.000 0.513 69 E N 0.942 121.154 120.200 0.021 0.000 2.038 69 E HA -0.073 4.277 4.350 0.001 0.000 0.195 69 E C 0.593 177.199 176.600 0.010 0.000 1.000 69 E CA 1.169 57.577 56.400 0.014 0.000 0.803 69 E CB 0.131 29.837 29.700 0.010 0.000 0.750 69 E HN 0.153 nan 8.360 nan 0.000 0.448 70 R N 0.818 121.318 120.500 -0.001 0.000 2.443 70 R HA 0.196 4.537 4.340 0.001 0.000 0.287 70 R C 0.491 176.774 176.300 -0.029 0.000 1.425 70 R CA -0.199 55.897 56.100 -0.007 0.000 1.300 70 R CB 0.659 30.951 30.300 -0.013 0.000 1.129 70 R HN 0.134 nan 8.270 nan 0.000 0.577 71 I N 1.636 122.197 120.570 -0.016 0.000 2.208 71 I HA -0.310 3.861 4.170 0.001 0.000 0.245 71 I C 1.853 177.924 176.117 -0.078 0.000 1.097 71 I CA 1.640 62.905 61.300 -0.058 0.000 1.363 71 I CB -0.579 37.443 38.000 0.036 0.000 1.051 71 I HN 0.480 nan 8.210 nan 0.000 0.413 72 D N 0.521 120.908 120.400 -0.021 0.000 2.263 72 D HA -0.180 4.461 4.640 0.001 0.000 0.208 72 D C 2.069 178.329 176.300 -0.067 0.000 0.971 72 D CA 1.246 55.237 54.000 -0.015 0.000 0.867 72 D CB -0.236 40.572 40.800 0.013 0.000 0.929 72 D HN 0.388 nan 8.370 nan 0.000 0.492 73 I N -0.329 120.196 120.570 -0.076 0.000 3.136 73 I HA -0.040 4.131 4.170 0.001 0.000 0.262 73 I C 2.092 178.139 176.117 -0.117 0.000 1.132 73 I CA 0.051 61.301 61.300 -0.083 0.000 1.450 73 I CB 0.032 38.001 38.000 -0.051 0.000 1.315 73 I HN -0.176 nan 8.210 nan 0.000 0.460 74 N N 0.887 119.522 118.700 -0.109 0.000 2.058 74 N HA -0.107 4.634 4.740 0.001 0.000 0.191 74 N C 1.598 176.996 175.510 -0.186 0.000 1.037 74 N CA 1.599 54.583 53.050 -0.110 0.000 0.848 74 N CB 0.106 38.553 38.487 -0.067 0.000 1.021 74 N HN 0.140 nan 8.380 nan 0.000 0.422 75 I N -0.162 120.234 120.570 -0.291 0.000 3.035 75 I HA 0.152 4.323 4.170 0.001 0.000 0.271 75 I C 2.040 177.609 176.117 -0.913 0.000 1.190 75 I CA 0.366 61.377 61.300 -0.481 0.000 1.472 75 I CB -1.430 36.221 38.000 -0.581 0.000 1.116 75 I HN 0.048 nan 8.210 nan 0.000 0.443 76 A N 2.770 125.103 122.820 -0.812 0.000 1.892 76 A HA -0.142 4.179 4.320 0.001 0.000 0.218 76 A C 0.088 177.138 177.584 -0.890 0.000 1.188 76 A CA 1.933 53.328 52.037 -1.069 0.000 0.631 76 A CB -2.121 16.661 19.000 -0.364 0.000 0.822 76 A HN 0.294 nan 8.150 nan 0.000 0.447 77 P HA -0.113 nan 4.420 nan 0.000 0.221 77 P C 1.302 178.503 177.300 -0.165 0.000 1.145 77 P CA 0.824 63.786 63.100 -0.230 0.000 0.795 77 P CB -0.199 31.423 31.700 -0.130 0.000 0.775 78 L N -2.647 118.398 121.223 -0.298 0.000 2.313 78 L HA -0.044 4.296 4.340 0.001 0.000 0.214 78 L C 2.329 179.246 176.870 0.079 0.000 1.119 78 L CA 0.734 55.546 54.840 -0.046 0.000 0.809 78 L CB -0.848 41.156 42.059 -0.093 0.000 0.933 78 L HN -0.117 nan 8.230 nan 0.000 0.449 79 F N 1.411 121.357 119.950 -0.006 0.000 2.095 79 F HA -0.237 4.291 4.527 0.001 0.000 0.298 79 F C 2.524 178.287 175.800 -0.061 0.000 1.104 79 F CA 1.253 59.243 58.000 -0.018 0.000 1.232 79 F CB -1.107 37.877 39.000 -0.027 0.000 0.987 79 F HN 0.262 nan 8.300 nan 0.000 0.475 80 E N -0.791 119.408 120.200 -0.001 0.000 2.267 80 E HA -0.205 4.146 4.350 0.001 0.000 0.197 80 E C 0.992 177.419 176.600 -0.288 0.000 0.998 80 E CA 1.563 57.837 56.400 -0.209 0.000 0.830 80 E CB -0.679 28.789 29.700 -0.386 0.000 0.751 80 E HN 0.558 nan 8.360 nan 0.000 0.491 81 H N 0.264 119.375 119.070 0.068 0.000 2.517 81 H HA 0.496 5.053 4.556 0.001 0.000 0.282 81 H C 0.146 175.495 175.328 0.035 0.000 1.023 81 H CA 0.263 56.334 56.048 0.038 0.000 1.169 81 H CB 0.310 30.088 29.762 0.026 0.000 1.454 81 H HN 0.144 nan 8.280 nan 0.000 0.556 82 A N 0.641 123.536 122.820 0.126 0.000 2.340 82 A HA 0.269 4.590 4.320 0.001 0.000 0.331 82 A C 0.463 178.077 177.584 0.050 0.000 1.140 82 A CA -0.676 51.422 52.037 0.101 0.000 0.801 82 A CB 1.466 20.558 19.000 0.155 0.000 1.234 82 A HN 0.006 nan 8.150 nan 0.000 0.469 83 D N -0.141 120.273 120.400 0.023 0.000 2.137 83 D HA 0.055 4.695 4.640 0.001 0.000 0.202 83 D C 0.292 176.584 176.300 -0.014 0.000 0.970 83 D CA 1.762 55.767 54.000 0.009 0.000 0.837 83 D CB 0.427 41.235 40.800 0.013 0.000 0.981 83 D HN 0.295 nan 8.370 nan 0.000 0.475 84 V N 0.632 120.533 119.914 -0.020 0.000 2.932 84 V HA 0.337 4.457 4.120 0.001 0.000 0.307 84 V C -1.528 174.564 176.094 -0.003 0.000 1.147 84 V CA -0.807 61.466 62.300 -0.044 0.000 0.951 84 V CB 2.102 33.858 31.823 -0.112 0.000 1.031 84 V HN -0.109 nan 8.190 nan 0.000 0.426 85 L N 5.933 127.146 121.223 -0.016 0.000 2.334 85 L HA 0.685 5.026 4.340 0.001 0.000 0.275 85 L C -0.260 176.540 176.870 -0.116 0.000 1.036 85 L CA -0.505 54.347 54.840 0.021 0.000 0.807 85 L CB 1.738 43.798 42.059 0.002 0.000 1.231 85 L HN 0.724 nan 8.230 nan 0.000 0.438 86 M N 4.198 123.663 119.600 -0.225 0.000 2.151 86 M HA 0.581 5.062 4.480 0.001 0.000 0.290 86 M C -1.082 174.777 176.300 -0.735 0.000 0.965 86 M CA -0.256 54.828 55.300 -0.360 0.000 0.930 86 M CB 1.323 33.793 32.600 -0.217 0.000 1.560 86 M HN 0.919 nan 8.290 nan 0.000 0.438 87 C N 0.199 119.122 119.300 -0.629 0.000 3.314 87 C HA 0.875 5.336 4.460 0.001 0.000 0.344 87 C C 0.342 175.140 174.990 -0.319 0.000 1.461 87 C CA -0.338 58.282 59.018 -0.664 0.000 1.249 87 C CB 1.335 28.513 27.740 -0.936 0.000 1.632 87 C HN 0.934 nan 8.230 nan 0.000 0.452 88 T N -0.991 113.444 114.554 -0.198 0.000 2.868 88 T HA 0.353 4.704 4.350 0.001 0.000 0.292 88 T C 1.159 175.807 174.700 -0.088 0.000 1.028 88 T CA 0.096 62.127 62.100 -0.114 0.000 1.059 88 T CB 0.667 69.516 68.868 -0.031 0.000 0.991 88 T HN 1.126 nan 8.240 nan 0.000 0.531 89 R N 0.715 121.172 120.500 -0.071 0.000 2.148 89 R HA 0.049 4.389 4.340 0.001 0.000 0.227 89 R C 2.238 178.524 176.300 -0.022 0.000 1.103 89 R CA 1.313 57.382 56.100 -0.052 0.000 0.983 89 R CB -1.160 29.112 30.300 -0.047 0.000 0.874 89 R HN 0.710 nan 8.270 nan 0.000 0.451 90 G N 1.985 110.781 108.800 -0.007 0.000 2.414 90 G HA2 -0.151 3.810 3.960 0.001 0.000 0.215 90 G HA3 -0.151 3.810 3.960 0.001 0.000 0.215 90 G C 1.495 176.412 174.900 0.029 0.000 1.188 90 G CA 0.628 45.736 45.100 0.014 0.000 0.783 90 G HN 0.142 nan 8.290 nan 0.000 0.537 91 I N 0.575 121.169 120.570 0.040 0.000 2.226 91 I HA -0.101 4.070 4.170 0.001 0.000 0.245 91 I C 2.714 178.880 176.117 0.081 0.000 1.100 91 I CA 0.869 62.219 61.300 0.082 0.000 1.374 91 I CB -0.884 37.190 38.000 0.124 0.000 1.057 91 I HN 0.156 nan 8.210 nan 0.000 0.413 92 L N 1.050 122.292 121.223 0.032 0.000 1.989 92 L HA -0.219 4.122 4.340 0.001 0.000 0.211 92 L C 2.766 179.645 176.870 0.014 0.000 1.071 92 L CA 1.892 56.738 54.840 0.010 0.000 0.749 92 L CB -0.548 41.484 42.059 -0.045 0.000 0.890 92 L HN 0.089 nan 8.230 nan 0.000 0.431 93 R N -0.756 119.749 120.500 0.008 0.000 2.081 93 R HA -0.120 4.221 4.340 0.001 0.000 0.235 93 R C 2.363 178.677 176.300 0.024 0.000 1.131 93 R CA 1.611 57.717 56.100 0.010 0.000 0.960 93 R CB -0.429 29.874 30.300 0.005 0.000 0.856 93 R HN 0.662 nan 8.270 nan 0.000 0.436 94 S N 0.026 115.748 115.700 0.036 0.000 2.377 94 S HA -0.067 4.403 4.470 0.001 0.000 0.223 94 S C 1.843 176.476 174.600 0.055 0.000 1.030 94 S CA 1.122 59.347 58.200 0.042 0.000 0.970 94 S CB -0.029 63.197 63.200 0.044 0.000 0.830 94 S HN 0.262 nan 8.310 nan 0.000 0.473 95 V N -1.646 118.315 119.914 0.079 0.000 3.337 95 V HA 0.526 4.647 4.120 0.001 0.000 0.307 95 V C -0.219 175.965 176.094 0.150 0.000 1.505 95 V CA -0.658 61.704 62.300 0.102 0.000 1.072 95 V CB 0.193 32.079 31.823 0.105 0.000 0.929 95 V HN 0.248 nan 8.190 nan 0.000 0.455 96 V N 2.795 122.778 119.914 0.116 0.000 2.350 96 V HA 0.496 4.617 4.120 0.001 0.000 0.276 96 V C -2.459 173.659 176.094 0.040 0.000 1.028 96 V CA -1.750 60.595 62.300 0.076 0.000 0.860 96 V CB 1.205 32.996 31.823 -0.053 0.000 0.990 96 V HN 0.279 nan 8.190 nan 0.000 0.453 97 P HA 0.248 nan 4.420 nan 0.000 0.276 97 P C -2.105 175.199 177.300 0.008 0.000 1.243 97 P CA -1.488 61.644 63.100 0.053 0.000 0.768 97 P CB 0.554 32.306 31.700 0.088 0.000 0.856 98 P HA -0.226 nan 4.420 nan 0.000 0.216 98 P C 1.066 178.361 177.300 -0.007 0.000 1.150 98 P CA 1.671 64.764 63.100 -0.012 0.000 0.843 98 P CB -0.275 31.423 31.700 -0.004 0.000 0.787 99 A N -1.229 121.597 122.820 0.008 0.000 2.239 99 A HA -0.079 4.241 4.320 0.001 0.000 0.209 99 A C 1.881 179.475 177.584 0.017 0.000 1.171 99 A CA 1.411 53.455 52.037 0.013 0.000 0.768 99 A CB -1.600 17.412 19.000 0.020 0.000 0.790 99 A HN 0.182 nan 8.150 nan 0.000 0.478 100 T N 0.236 114.799 114.554 0.015 0.000 2.897 100 T HA -0.173 4.178 4.350 0.001 0.000 0.271 100 T C 1.079 175.780 174.700 0.001 0.000 1.084 100 T CA 1.140 63.256 62.100 0.026 0.000 1.123 100 T CB -0.498 68.343 68.868 -0.045 0.000 0.865 100 T HN 0.685 nan 8.240 nan 0.000 0.496 101 N N 0.698 119.389 118.700 -0.014 0.000 2.721 101 N HA -0.177 4.564 4.740 0.001 0.000 0.249 101 N C -0.303 175.197 175.510 -0.016 0.000 1.072 101 N CA 0.466 53.509 53.050 -0.011 0.000 0.710 101 N CB -0.741 37.747 38.487 0.002 0.000 0.993 101 N HN 0.425 nan 8.380 nan 0.000 0.547 102 R N -0.130 120.347 120.500 -0.038 0.000 2.670 102 R HA 0.595 4.935 4.340 0.001 0.000 0.289 102 R C -2.464 173.804 176.300 -0.053 0.000 0.965 102 R CA -1.921 54.157 56.100 -0.037 0.000 0.899 102 R CB 1.163 31.441 30.300 -0.036 0.000 1.173 102 R HN -0.044 nan 8.270 nan 0.000 0.456 103 P HA 0.011 nan 4.420 nan 0.000 0.268 103 P C -1.095 176.163 177.300 -0.070 0.000 1.204 103 P CA -0.350 62.720 63.100 -0.049 0.000 0.768 103 P CB 0.771 32.444 31.700 -0.045 0.000 0.842 104 V N 1.669 121.536 119.914 -0.079 0.000 2.715 104 V HA 0.573 4.694 4.120 0.001 0.000 0.310 104 V C -0.647 175.387 176.094 -0.101 0.000 1.054 104 V CA -0.855 61.384 62.300 -0.103 0.000 0.928 104 V CB 2.290 34.039 31.823 -0.122 0.000 1.007 104 V HN 0.168 nan 8.190 nan 0.000 0.437 105 V N 6.170 126.010 119.914 -0.123 0.000 2.328 105 V HA 0.379 4.500 4.120 0.001 0.000 0.278 105 V C 0.220 176.225 176.094 -0.149 0.000 1.021 105 V CA -0.426 61.802 62.300 -0.119 0.000 0.838 105 V CB 1.142 32.895 31.823 -0.116 0.000 0.999 105 V HN 0.837 nan 8.190 nan 0.000 0.447 106 L N 5.122 126.266 121.223 -0.132 0.000 2.410 106 L HA 0.352 4.692 4.340 0.001 0.000 0.273 106 L C 0.814 177.585 176.870 -0.164 0.000 1.144 106 L CA -0.320 54.431 54.840 -0.147 0.000 0.863 106 L CB 0.661 42.651 42.059 -0.115 0.000 1.140 106 L HN 0.650 nan 8.230 nan 0.000 0.463 107 R N 4.063 124.441 120.500 -0.203 0.000 2.370 107 R HA 0.251 4.592 4.340 0.001 0.000 0.309 107 R C 0.031 176.184 176.300 -0.245 0.000 1.059 107 R CA 0.487 56.437 56.100 -0.251 0.000 0.981 107 R CB 0.814 30.926 30.300 -0.313 0.000 0.972 107 R HN 0.643 nan 8.270 nan 0.000 0.437 108 A N 3.368 126.050 122.820 -0.231 0.000 2.589 108 A HA 0.270 4.590 4.320 0.001 0.000 0.283 108 A C -0.415 177.060 177.584 -0.181 0.000 1.187 108 A CA 0.049 51.981 52.037 -0.175 0.000 0.957 108 A CB -0.081 18.845 19.000 -0.124 0.000 1.175 108 A HN 0.797 nan 8.150 nan 0.000 0.532 109 S N -1.564 113.972 115.700 -0.274 0.000 2.638 109 S HA 0.950 5.421 4.470 0.001 0.000 0.302 109 S C 0.085 174.509 174.600 -0.293 0.000 1.096 109 S CA -0.168 57.901 58.200 -0.217 0.000 0.953 109 S CB 2.000 65.098 63.200 -0.170 0.000 1.107 109 S HN 1.538 nan 8.310 nan 0.000 0.503 110 G N -0.713 108.051 108.800 -0.059 0.000 2.356 110 G HA2 0.619 4.580 3.960 0.001 0.000 0.281 110 G HA3 0.619 4.580 3.960 0.001 0.000 0.281 110 G C -0.020 174.962 174.900 0.136 0.000 1.246 110 G CA 0.198 45.382 45.100 0.140 0.000 0.889 110 G HN 2.106 nan 8.290 nan 0.000 0.486 111 A N -1.063 121.847 122.820 0.150 0.000 3.028 111 A HA -0.078 4.243 4.320 0.001 0.000 0.248 111 A C 0.412 178.035 177.584 0.066 0.000 1.316 111 A CA 1.828 53.912 52.037 0.079 0.000 1.003 111 A CB -2.520 16.495 19.000 0.025 0.000 1.148 111 A HN 2.467 nan 8.150 nan 0.000 0.828 112 N N 0.010 118.786 118.700 0.126 0.000 2.432 112 N HA 0.814 5.555 4.740 0.001 0.000 0.292 112 N C -0.351 175.253 175.510 0.157 0.000 1.193 112 N CA 0.026 53.131 53.050 0.091 0.000 0.878 112 N CB 1.412 39.923 38.487 0.041 0.000 1.252 112 N HN 0.592 nan 8.380 nan 0.000 0.520 113 S N -0.881 114.899 115.700 0.134 0.000 2.667 113 S HA 0.422 4.893 4.470 0.001 0.000 0.292 113 S C 1.174 175.870 174.600 0.159 0.000 1.126 113 S CA -0.972 57.309 58.200 0.134 0.000 0.881 113 S CB 0.988 64.229 63.200 0.069 0.000 1.132 113 S HN 0.675 nan 8.310 nan 0.000 0.492 114 I N -1.275 119.359 120.570 0.106 0.000 3.444 114 I HA 0.166 4.337 4.170 0.001 0.000 0.287 114 I C 0.699 176.853 176.117 0.061 0.000 1.302 114 I CA 0.802 62.160 61.300 0.096 0.000 1.368 114 I CB -0.524 37.479 38.000 0.004 0.000 1.048 114 I HN 0.449 nan 8.210 nan 0.000 0.487 115 L N 1.183 122.435 121.223 0.049 0.000 2.592 115 L HA 0.411 4.751 4.340 0.001 0.000 0.227 115 L C 1.111 178.004 176.870 0.038 0.000 1.127 115 L CA 0.123 54.984 54.840 0.035 0.000 0.884 115 L CB -0.215 41.860 42.059 0.026 0.000 1.065 115 L HN 0.437 nan 8.230 nan 0.000 0.457 116 A N -0.288 122.561 122.820 0.048 0.000 2.525 116 A HA 0.471 4.792 4.320 0.001 0.000 0.291 116 A C -0.903 176.708 177.584 0.044 0.000 1.268 116 A CA -0.493 51.569 52.037 0.042 0.000 0.712 116 A CB 0.809 19.829 19.000 0.033 0.000 1.320 116 A HN 0.035 nan 8.150 nan 0.000 0.456 117 E N -0.274 119.955 120.200 0.048 0.000 2.417 117 E HA 0.152 4.503 4.350 0.001 0.000 0.261 117 E C 0.580 177.172 176.600 -0.012 0.000 1.000 117 E CA 0.030 56.459 56.400 0.049 0.000 0.919 117 E CB 0.536 30.325 29.700 0.148 0.000 0.955 117 E HN 0.647 nan 8.360 nan 0.000 0.455 118 L N 3.969 125.161 121.223 -0.050 0.000 2.093 118 L HA -0.106 4.234 4.340 0.001 0.000 0.208 118 L C 1.843 178.474 176.870 -0.400 0.000 1.085 118 L CA 2.272 57.037 54.840 -0.126 0.000 0.755 118 L CB -0.512 41.510 42.059 -0.062 0.000 0.904 118 L HN 0.701 nan 8.230 nan 0.000 0.435 119 S N -1.207 114.160 115.700 -0.555 0.000 2.607 119 S HA -0.020 4.451 4.470 0.001 0.000 0.224 119 S C 1.117 175.477 174.600 -0.400 0.000 0.969 119 S CA 0.102 57.645 58.200 -1.095 0.000 0.927 119 S CB -1.011 61.743 63.200 -0.744 0.000 0.772 119 S HN 0.508 nan 8.310 nan 0.000 0.533 120 N N 2.945 121.467 118.700 -0.297 0.000 3.050 120 N HA 0.172 4.913 4.740 0.001 0.000 0.289 120 N C -0.781 174.583 175.510 -0.244 0.000 1.209 120 N CA 0.110 52.855 53.050 -0.508 0.000 1.154 120 N CB -0.258 37.874 38.487 -0.592 0.000 1.444 120 N HN 0.562 nan 8.380 nan 0.000 0.529 121 E N 0.106 120.248 120.200 -0.096 0.000 2.207 121 E HA 0.721 5.071 4.350 0.001 0.000 0.270 121 E C -0.933 175.663 176.600 -0.006 0.000 0.927 121 E CA -1.012 55.400 56.400 0.021 0.000 0.799 121 E CB 1.733 31.529 29.700 0.161 0.000 1.172 121 E HN 0.442 nan 8.360 nan 0.000 0.404 122 A N 1.566 124.382 122.820 -0.006 0.000 2.435 122 A HA 0.541 4.861 4.320 0.001 0.000 0.296 122 A C -0.724 176.846 177.584 -0.023 0.000 1.147 122 A CA -0.652 51.375 52.037 -0.016 0.000 0.775 122 A CB 1.129 20.115 19.000 -0.022 0.000 1.340 122 A HN 0.380 nan 8.150 nan 0.000 0.427 123 V N 0.897 120.794 119.914 -0.029 0.000 2.585 123 V HA 0.315 4.436 4.120 0.001 0.000 0.296 123 V C 1.260 177.328 176.094 -0.043 0.000 1.035 123 V CA 1.095 63.369 62.300 -0.044 0.000 1.084 123 V CB 0.983 32.782 31.823 -0.040 0.000 0.953 123 V HN 1.161 nan 8.190 nan 0.000 0.483 124 A N 5.860 128.642 122.820 -0.063 0.000 2.390 124 A HA 0.588 4.909 4.320 0.001 0.000 0.232 124 A C 0.039 177.592 177.584 -0.051 0.000 1.233 124 A CA 0.232 52.235 52.037 -0.056 0.000 0.907 124 A CB -0.048 18.901 19.000 -0.083 0.000 0.967 124 A HN 0.902 nan 8.150 nan 0.000 0.512 125 L N -3.822 117.369 121.223 -0.053 0.000 2.710 125 L HA 0.629 4.970 4.340 0.001 0.000 0.260 125 L C -0.421 176.425 176.870 -0.040 0.000 0.993 125 L CA -1.074 53.740 54.840 -0.044 0.000 0.877 125 L CB 0.669 42.698 42.059 -0.050 0.000 1.461 125 L HN 0.075 nan 8.230 nan 0.000 0.413 126 S N 0.498 116.180 115.700 -0.031 0.000 2.580 126 S HA 0.408 4.878 4.470 0.001 0.000 0.274 126 S C 1.060 175.642 174.600 -0.030 0.000 1.329 126 S CA -0.053 58.131 58.200 -0.028 0.000 1.036 126 S CB 0.874 64.062 63.200 -0.021 0.000 0.919 126 S HN 0.916 nan 8.310 nan 0.000 0.515 127 M N 1.568 121.151 119.600 -0.029 0.000 2.202 127 M HA -0.119 4.361 4.480 0.001 0.000 0.262 127 M C 1.498 177.784 176.300 -0.024 0.000 1.063 127 M CA 2.087 57.370 55.300 -0.028 0.000 1.097 127 M CB -1.130 31.456 32.600 -0.025 0.000 1.382 127 M HN 0.965 nan 8.290 nan 0.000 0.413 128 D N -0.333 120.055 120.400 -0.020 0.000 2.126 128 D HA -0.266 4.375 4.640 0.001 0.000 0.190 128 D C 1.646 177.935 176.300 -0.018 0.000 1.001 128 D CA 2.138 56.128 54.000 -0.017 0.000 0.841 128 D CB -0.325 40.466 40.800 -0.015 0.000 0.949 128 D HN 0.531 nan 8.370 nan 0.000 0.446 129 D N -1.210 119.177 120.400 -0.021 0.000 2.194 129 D HA 0.084 4.725 4.640 0.001 0.000 0.204 129 D C 1.948 178.231 176.300 -0.028 0.000 0.964 129 D CA 1.166 55.152 54.000 -0.023 0.000 0.846 129 D CB -0.343 40.443 40.800 -0.024 0.000 0.962 129 D HN 0.289 nan 8.370 nan 0.000 0.490 130 A N -0.078 122.722 122.820 -0.032 0.000 1.902 130 A HA -0.129 4.191 4.320 0.001 0.000 0.217 130 A C 2.447 180.013 177.584 -0.030 0.000 1.181 130 A CA 1.420 53.434 52.037 -0.038 0.000 0.623 130 A CB -0.731 18.244 19.000 -0.042 0.000 0.818 130 A HN 0.195 nan 8.150 nan 0.000 0.443 131 V N -0.234 119.666 119.914 -0.022 0.000 2.453 131 V HA -0.187 3.933 4.120 0.001 0.000 0.247 131 V C 2.602 178.688 176.094 -0.014 0.000 1.048 131 V CA 2.058 64.349 62.300 -0.015 0.000 1.049 131 V CB -0.717 31.100 31.823 -0.011 0.000 0.672 131 V HN 0.669 nan 8.190 nan 0.000 0.457 132 R N -0.185 120.306 120.500 -0.015 0.000 2.152 132 R HA -0.068 4.273 4.340 0.001 0.000 0.232 132 R C 1.801 178.091 176.300 -0.016 0.000 1.117 132 R CA 1.293 57.385 56.100 -0.013 0.000 0.981 132 R CB -0.113 30.179 30.300 -0.014 0.000 0.870 132 R HN 0.441 nan 8.270 nan 0.000 0.451 133 L N 0.811 122.021 121.223 -0.022 0.000 2.629 133 L HA 0.087 4.428 4.340 0.001 0.000 0.230 133 L C 0.109 176.963 176.870 -0.027 0.000 1.151 133 L CA -0.184 54.640 54.840 -0.026 0.000 0.924 133 L CB -0.110 41.927 42.059 -0.036 0.000 1.137 133 L HN 0.288 nan 8.230 nan 0.000 0.457 134 N N 0.346 119.034 118.700 -0.020 0.000 2.738 134 N HA -0.179 4.562 4.740 0.001 0.000 0.249 134 N C -0.211 175.285 175.510 -0.024 0.000 1.047 134 N CA 0.567 53.608 53.050 -0.015 0.000 0.707 134 N CB -0.893 37.587 38.487 -0.012 0.000 0.937 134 N HN 0.198 nan 8.380 nan 0.000 0.545 135 S N -0.711 114.971 115.700 -0.030 0.000 2.593 135 S HA 0.174 4.645 4.470 0.001 0.000 0.269 135 S C 1.453 176.034 174.600 -0.032 0.000 1.334 135 S CA -0.257 57.918 58.200 -0.042 0.000 1.015 135 S CB 1.318 64.488 63.200 -0.050 0.000 0.912 135 S HN 0.478 nan 8.310 nan 0.000 0.541 136 C N 1.302 120.579 119.300 -0.038 0.000 2.590 136 C HA 0.604 5.065 4.460 0.001 0.000 0.272 136 C C 1.177 176.152 174.990 -0.024 0.000 1.338 136 C CA 0.297 59.299 59.018 -0.027 0.000 1.746 136 C CB -1.388 26.333 27.740 -0.032 0.000 2.020 136 C HN 0.909 nan 8.230 nan 0.000 0.531 137 A N -0.372 122.425 122.820 -0.038 0.000 2.586 137 A HA 0.611 4.932 4.320 0.001 0.000 0.291 137 A C -1.250 176.300 177.584 -0.057 0.000 1.062 137 A CA -0.154 51.862 52.037 -0.036 0.000 0.666 137 A CB 0.480 19.466 19.000 -0.023 0.000 1.281 137 A HN 0.617 nan 8.150 nan 0.000 0.421 138 V N -1.849 118.030 119.914 -0.058 0.000 2.680 138 V HA 0.992 5.113 4.120 0.001 0.000 0.309 138 V C 0.074 176.118 176.094 -0.083 0.000 1.052 138 V CA -0.218 62.035 62.300 -0.077 0.000 0.908 138 V CB 1.089 32.870 31.823 -0.070 0.000 1.001 138 V HN 2.311 nan 8.190 nan 0.000 0.431 139 A N 2.819 125.573 122.820 -0.110 0.000 2.374 139 A HA 1.075 5.396 4.320 0.001 0.000 0.317 139 A C -0.134 177.363 177.584 -0.145 0.000 1.094 139 A CA -0.178 51.788 52.037 -0.118 0.000 0.765 139 A CB 1.737 20.661 19.000 -0.126 0.000 1.268 139 A HN 2.385 nan 8.150 nan 0.000 0.438 140 A N 1.053 123.794 122.820 -0.131 0.000 2.566 140 A HA 0.749 5.070 4.320 0.001 0.000 0.292 140 A C -1.203 176.294 177.584 -0.144 0.000 1.112 140 A CA -0.613 51.338 52.037 -0.143 0.000 0.707 140 A CB 1.232 20.166 19.000 -0.109 0.000 1.302 140 A HN 0.721 nan 8.150 nan 0.000 0.409 141 Q N 0.220 119.923 119.800 -0.162 0.000 2.230 141 Q HA 0.511 4.852 4.340 0.001 0.000 0.253 141 Q C -0.901 174.915 176.000 -0.307 0.000 0.919 141 Q CA -0.498 55.136 55.803 -0.280 0.000 0.908 141 Q CB 2.155 30.656 28.738 -0.396 0.000 1.245 141 Q HN 0.700 nan 8.270 nan 0.000 0.437 142 V N 3.079 122.788 119.914 -0.341 0.000 2.628 142 V HA 0.431 4.551 4.120 0.001 0.000 0.306 142 V C -1.687 174.230 176.094 -0.294 0.000 1.045 142 V CA -0.473 61.709 62.300 -0.196 0.000 0.905 142 V CB 1.244 33.018 31.823 -0.081 0.000 0.997 142 V HN 0.722 nan 8.190 nan 0.000 0.436 143 Y N 6.574 126.934 120.300 0.099 0.000 2.658 143 Y HA 0.491 5.042 4.550 0.001 0.000 0.362 143 Y C 0.375 176.361 175.900 0.143 0.000 1.017 143 Y CA -1.031 57.151 58.100 0.137 0.000 1.134 143 Y CB 0.520 39.057 38.460 0.129 0.000 1.144 143 Y HN 0.396 nan 8.280 nan 0.000 0.655 144 I N 1.041 121.760 120.570 0.249 0.000 2.752 144 I HA 0.073 4.244 4.170 0.001 0.000 0.287 144 I C 1.483 177.775 176.117 0.292 0.000 1.188 144 I CA 0.955 62.380 61.300 0.209 0.000 1.427 144 I CB 0.061 38.112 38.000 0.087 0.000 1.365 144 I HN 0.839 nan 8.210 nan 0.000 0.585 145 G N 4.455 113.377 108.800 0.202 0.000 2.234 145 G HA2 -0.261 3.700 3.960 0.001 0.000 0.260 145 G HA3 -0.261 3.700 3.960 0.001 0.000 0.260 145 G C 0.521 175.485 174.900 0.107 0.000 0.987 145 G CA 0.463 45.655 45.100 0.154 0.000 0.625 145 G HN 0.611 nan 8.290 nan 0.000 0.532 146 S N -0.544 115.243 115.700 0.144 0.000 2.681 146 S HA 0.468 4.938 4.470 0.001 0.000 0.270 146 S C 1.246 175.856 174.600 0.018 0.000 1.209 146 S CA 0.329 58.575 58.200 0.078 0.000 0.988 146 S CB 1.732 64.985 63.200 0.088 0.000 1.006 146 S HN 0.470 nan 8.310 nan 0.000 0.558 147 E N -0.225 119.935 120.200 -0.068 0.000 2.110 147 E HA -0.182 4.169 4.350 0.001 0.000 0.193 147 E C -0.132 176.263 176.600 -0.341 0.000 0.988 147 E CA 1.403 57.661 56.400 -0.236 0.000 0.804 147 E CB -0.078 29.409 29.700 -0.354 0.000 0.745 147 E HN 0.706 nan 8.360 nan 0.000 0.458 148 Y N 0.670 120.973 120.300 0.006 0.000 2.811 148 Y HA 0.172 4.722 4.550 0.001 0.000 0.330 148 Y C 1.382 177.352 175.900 0.116 0.000 1.081 148 Y CA -0.182 57.945 58.100 0.045 0.000 1.408 148 Y CB 0.191 38.651 38.460 -0.000 0.000 1.235 148 Y HN 0.153 nan 8.280 nan 0.000 0.529 149 E N -0.205 120.124 120.200 0.215 0.000 2.150 149 E HA -0.285 4.066 4.350 0.001 0.000 0.193 149 E C 1.534 178.264 176.600 0.217 0.000 0.985 149 E CA 1.332 57.871 56.400 0.231 0.000 0.814 149 E CB 0.089 29.895 29.700 0.176 0.000 0.752 149 E HN 0.703 nan 8.360 nan 0.000 0.466 150 H N 0.374 119.510 119.070 0.110 0.000 2.326 150 H HA -0.114 4.442 4.556 0.001 0.000 0.301 150 H C 2.158 177.547 175.328 0.101 0.000 1.081 150 H CA 2.248 58.348 56.048 0.086 0.000 1.334 150 H CB -0.096 29.705 29.762 0.065 0.000 1.385 150 H HN 0.067 nan 8.280 nan 0.000 0.504 151 Q N 0.509 120.396 119.800 0.145 0.000 2.096 151 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 151 Q C 2.584 178.608 176.000 0.040 0.000 0.982 151 Q CA 2.142 57.986 55.803 0.069 0.000 0.850 151 Q CB -0.631 28.204 28.738 0.161 0.000 0.901 151 Q HN 0.626 nan 8.270 nan 0.000 0.422 152 S N -0.873 114.901 115.700 0.123 0.000 2.382 152 S HA -0.129 4.341 4.470 0.001 0.000 0.228 152 S C 2.009 176.625 174.600 0.027 0.000 1.027 152 S CA 1.315 59.590 58.200 0.124 0.000 0.991 152 S CB -0.574 62.779 63.200 0.254 0.000 0.823 152 S HN 0.439 nan 8.310 nan 0.000 0.469 153 I N 1.601 122.169 120.570 -0.003 0.000 2.286 153 I HA -0.084 4.087 4.170 0.001 0.000 0.245 153 I C 2.738 178.808 176.117 -0.080 0.000 1.104 153 I CA 1.068 62.343 61.300 -0.042 0.000 1.397 153 I CB -0.297 37.678 38.000 -0.041 0.000 1.072 153 I HN 0.212 nan 8.210 nan 0.000 0.417 154 K N 0.780 121.096 120.400 -0.139 0.000 2.127 154 K HA -0.219 4.101 4.320 0.001 0.000 0.208 154 K C 1.890 178.447 176.600 -0.072 0.000 1.047 154 K CA 1.608 57.815 56.287 -0.133 0.000 0.927 154 K CB -0.276 32.116 32.500 -0.181 0.000 0.716 154 K HN 0.311 nan 8.250 nan 0.000 0.450 155 N N 0.867 119.537 118.700 -0.051 0.000 2.120 155 N HA -0.127 4.614 4.740 0.001 0.000 0.188 155 N C 1.734 177.216 175.510 -0.046 0.000 1.024 155 N CA 0.947 53.973 53.050 -0.040 0.000 0.852 155 N CB -0.193 38.279 38.487 -0.025 0.000 1.003 155 N HN 0.078 nan 8.380 nan 0.000 0.424 156 I N 1.524 122.066 120.570 -0.048 0.000 2.142 156 I HA -0.192 3.979 4.170 0.001 0.000 0.240 156 I C 2.294 178.384 176.117 -0.045 0.000 1.078 156 I CA 0.739 62.009 61.300 -0.049 0.000 1.343 156 I CB -1.050 36.921 38.000 -0.049 0.000 1.046 156 I HN 0.080 nan 8.210 nan 0.000 0.405 157 I N 0.542 121.084 120.570 -0.046 0.000 2.113 157 I HA -0.415 3.755 4.170 0.001 0.000 0.242 157 I C 2.767 178.862 176.117 -0.037 0.000 1.064 157 I CA 1.998 63.273 61.300 -0.041 0.000 1.320 157 I CB -0.375 37.597 38.000 -0.047 0.000 1.028 157 I HN 0.391 nan 8.210 nan 0.000 0.406 158 Q N 1.008 120.785 119.800 -0.039 0.000 2.124 158 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 158 Q C 2.261 178.241 176.000 -0.033 0.000 0.977 158 Q CA 1.538 57.321 55.803 -0.033 0.000 0.850 158 Q CB -0.145 28.573 28.738 -0.032 0.000 0.901 158 Q HN 0.543 nan 8.270 nan 0.000 0.429 159 L N 0.046 121.246 121.223 -0.038 0.000 2.141 159 L HA -0.116 4.225 4.340 0.001 0.000 0.209 159 L C 2.321 179.171 176.870 -0.035 0.000 1.094 159 L CA 0.527 55.344 54.840 -0.039 0.000 0.763 159 L CB -0.119 41.911 42.059 -0.048 0.000 0.908 159 L HN 0.178 nan 8.230 nan 0.000 0.437 160 V N -0.683 119.211 119.914 -0.033 0.000 2.379 160 V HA -0.235 3.885 4.120 0.001 0.000 0.245 160 V C 2.038 178.117 176.094 -0.025 0.000 1.044 160 V CA 1.542 63.825 62.300 -0.029 0.000 1.036 160 V CB -0.438 31.367 31.823 -0.030 0.000 0.664 160 V HN 0.387 nan 8.190 nan 0.000 0.453 161 D N 0.717 121.102 120.400 -0.024 0.000 2.123 161 D HA -0.150 4.491 4.640 0.001 0.000 0.196 161 D C 2.182 178.470 176.300 -0.019 0.000 0.992 161 D CA 1.795 55.783 54.000 -0.020 0.000 0.833 161 D CB -0.175 40.613 40.800 -0.019 0.000 0.954 161 D HN 0.455 nan 8.370 nan 0.000 0.455 162 A N 0.349 123.156 122.820 -0.021 0.000 1.930 162 A HA 0.108 4.429 4.320 0.001 0.000 0.215 162 A C 2.332 179.905 177.584 -0.019 0.000 1.176 162 A CA 1.667 53.692 52.037 -0.020 0.000 0.632 162 A CB -0.744 18.243 19.000 -0.022 0.000 0.819 162 A HN 0.289 nan 8.150 nan 0.000 0.445 163 G N -0.977 107.810 108.800 -0.022 0.000 2.422 163 G HA2 -0.120 3.841 3.960 0.001 0.000 0.218 163 G HA3 -0.120 3.841 3.960 0.001 0.000 0.218 163 G C 1.438 176.328 174.900 -0.017 0.000 1.140 163 G CA 1.050 46.137 45.100 -0.021 0.000 0.775 163 G HN 0.308 nan 8.290 nan 0.000 0.545 164 M N 0.599 120.188 119.600 -0.018 0.000 2.229 164 M HA 0.063 4.543 4.480 0.001 0.000 0.264 164 M C 2.254 178.547 176.300 -0.011 0.000 1.063 164 M CA 0.921 56.212 55.300 -0.016 0.000 1.114 164 M CB -0.688 31.902 32.600 -0.017 0.000 1.387 164 M HN 0.208 nan 8.290 nan 0.000 0.420 165 K N -0.910 119.484 120.400 -0.011 0.000 2.283 165 K HA -0.036 4.284 4.320 0.001 0.000 0.202 165 K C 1.695 178.292 176.600 -0.005 0.000 1.048 165 K CA 0.780 57.062 56.287 -0.008 0.000 0.948 165 K CB 0.275 32.770 32.500 -0.009 0.000 0.742 165 K HN 0.151 nan 8.250 nan 0.000 0.458 166 V N -0.850 119.061 119.914 -0.005 0.000 3.411 166 V HA 0.166 4.286 4.120 0.001 0.000 0.287 166 V C 0.456 176.553 176.094 0.005 0.000 1.543 166 V CA 0.696 62.996 62.300 -0.001 0.000 1.028 166 V CB 1.119 32.939 31.823 -0.005 0.000 0.840 166 V HN 0.483 nan 8.190 nan 0.000 0.435 167 G N 1.310 110.110 108.800 0.001 0.000 2.130 167 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 167 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 167 G C -0.127 174.769 174.900 -0.006 0.000 0.999 167 G CA 0.376 45.477 45.100 0.003 0.000 0.686 167 G HN 0.423 nan 8.290 nan 0.000 0.515 168 M N 1.684 121.278 119.600 -0.011 0.000 2.061 168 M HA 0.591 5.071 4.480 0.001 0.000 0.346 168 M C -2.301 173.988 176.300 -0.018 0.000 1.112 168 M CA -2.804 52.486 55.300 -0.015 0.000 1.021 168 M CB 1.172 33.761 32.600 -0.019 0.000 1.530 168 M HN -0.047 nan 8.290 nan 0.000 0.437 169 P HA 0.233 nan 4.420 nan 0.000 0.272 169 P C -1.026 176.264 177.300 -0.016 0.000 1.223 169 P CA -0.224 62.871 63.100 -0.009 0.000 0.784 169 P CB 0.563 32.270 31.700 0.012 0.000 0.923 170 T N 2.566 117.109 114.554 -0.018 0.000 2.807 170 T HA 0.511 4.861 4.350 0.001 0.000 0.279 170 T C -0.311 174.374 174.700 -0.025 0.000 0.993 170 T CA -0.404 61.678 62.100 -0.029 0.000 0.970 170 T CB 0.595 69.442 68.868 -0.036 0.000 0.950 170 T HN 0.316 nan 8.240 nan 0.000 0.441 171 M N 3.219 122.798 119.600 -0.035 0.000 2.149 171 M HA 0.650 5.131 4.480 0.001 0.000 0.342 171 M C -0.641 175.624 176.300 -0.057 0.000 1.068 171 M CA -0.827 54.453 55.300 -0.034 0.000 0.991 171 M CB 0.786 33.366 32.600 -0.035 0.000 1.596 171 M HN 0.704 nan 8.290 nan 0.000 0.439 172 A N 5.293 128.080 122.820 -0.055 0.000 2.274 172 A HA 0.642 4.962 4.320 0.001 0.000 0.309 172 A C -0.837 176.698 177.584 -0.082 0.000 1.226 172 A CA -0.605 51.389 52.037 -0.072 0.000 0.853 172 A CB 0.518 19.481 19.000 -0.062 0.000 1.146 172 A HN 0.648 nan 8.150 nan 0.000 0.518 173 V N 2.567 122.416 119.914 -0.109 0.000 2.435 173 V HA 0.481 4.602 4.120 0.001 0.000 0.290 173 V C 0.698 176.716 176.094 -0.128 0.000 1.030 173 V CA -0.301 61.927 62.300 -0.119 0.000 0.881 173 V CB 1.512 33.262 31.823 -0.122 0.000 0.983 173 V HN 0.965 nan 8.190 nan 0.000 0.445 174 T N 1.448 115.960 114.554 -0.069 0.000 2.723 174 T HA 0.591 4.941 4.350 0.001 0.000 0.297 174 T C 0.342 175.124 174.700 0.136 0.000 0.925 174 T CA -0.235 61.887 62.100 0.036 0.000 1.030 174 T CB 0.707 69.694 68.868 0.197 0.000 0.905 174 T HN 0.944 nan 8.240 nan 0.000 0.502 175 G N 2.291 111.075 108.800 -0.027 0.000 2.412 175 G HA2 0.619 4.580 3.960 0.001 0.000 0.318 175 G HA3 0.619 4.580 3.960 0.001 0.000 0.318 175 G C -0.701 174.425 174.900 0.377 0.000 1.146 175 G CA -0.758 44.418 45.100 0.127 0.000 0.882 175 G HN 0.812 nan 8.290 nan 0.000 0.501 183 D N -1.330 119.017 120.400 -0.088 0.000 2.506 183 D HA 0.019 4.660 4.640 0.001 0.000 0.254 183 D C 0.747 177.146 176.300 0.164 0.000 1.089 183 D CA -0.634 53.415 54.000 0.082 0.000 1.050 183 D CB 0.652 41.479 40.800 0.045 0.000 1.221 183 D HN -0.079 nan 8.370 nan 0.000 0.589 184 Q N 0.370 120.284 119.800 0.191 0.000 2.030 184 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 184 Q C 2.049 178.134 176.000 0.141 0.000 0.986 184 Q CA 2.113 58.042 55.803 0.209 0.000 0.843 184 Q CB -0.202 28.612 28.738 0.127 0.000 0.904 184 Q HN 0.688 nan 8.270 nan 0.000 0.420 185 R N -0.796 119.756 120.500 0.086 0.000 2.117 185 R HA -0.230 4.110 4.340 0.001 0.000 0.243 185 R C 2.246 178.568 176.300 0.036 0.000 1.143 185 R CA 1.791 57.921 56.100 0.051 0.000 0.968 185 R CB -1.116 29.210 30.300 0.043 0.000 0.863 185 R HN 0.411 nan 8.270 nan 0.000 0.444 186 Y N 0.933 121.178 120.300 -0.091 0.000 2.133 186 Y HA -0.156 4.394 4.550 0.001 0.000 0.287 186 Y C 1.754 177.566 175.900 -0.145 0.000 1.134 186 Y CA 1.685 59.678 58.100 -0.178 0.000 1.133 186 Y CB -0.453 37.798 38.460 -0.348 0.000 0.987 186 Y HN -0.026 nan 8.280 nan 0.000 0.502 187 F N 0.003 119.946 119.950 -0.011 0.000 2.269 187 F HA -0.178 4.350 4.527 0.001 0.000 0.301 187 F C 2.692 178.400 175.800 -0.153 0.000 1.082 187 F CA 1.490 59.429 58.000 -0.101 0.000 1.360 187 F CB -1.142 37.927 39.000 0.115 0.000 1.041 187 F HN 0.016 nan 8.300 nan 0.000 0.512 188 S N 0.378 116.109 115.700 0.051 0.000 2.353 188 S HA -0.206 4.265 4.470 0.001 0.000 0.222 188 S C 2.122 176.675 174.600 -0.077 0.000 1.035 188 S CA 1.344 59.533 58.200 -0.017 0.000 1.025 188 S CB -0.705 62.486 63.200 -0.015 0.000 0.902 188 S HN 0.336 nan 8.310 nan 0.000 0.440 189 L N 1.565 122.709 121.223 -0.132 0.000 1.989 189 L HA -0.139 4.202 4.340 0.001 0.000 0.211 189 L C 2.342 179.110 176.870 -0.170 0.000 1.071 189 L CA 2.127 56.880 54.840 -0.145 0.000 0.749 189 L CB -0.814 41.145 42.059 -0.168 0.000 0.890 189 L HN 0.270 nan 8.230 nan 0.000 0.431 190 A N -1.120 121.528 122.820 -0.288 0.000 1.877 190 A HA -0.209 4.111 4.320 0.001 0.000 0.216 190 A C 2.338 179.867 177.584 -0.091 0.000 1.186 190 A CA 2.417 54.326 52.037 -0.213 0.000 0.620 190 A CB -1.413 17.404 19.000 -0.306 0.000 0.822 190 A HN 0.629 nan 8.150 nan 0.000 0.443 191 T N -1.756 112.765 114.554 -0.054 0.000 2.821 191 T HA -0.160 4.191 4.350 0.001 0.000 0.267 191 T C 1.945 176.614 174.700 -0.052 0.000 1.046 191 T CA 1.503 63.581 62.100 -0.037 0.000 1.139 191 T CB -0.251 68.598 68.868 -0.032 0.000 0.871 191 T HN 0.403 nan 8.240 nan 0.000 0.454 192 R N 1.484 121.949 120.500 -0.058 0.000 2.073 192 R HA 0.211 4.551 4.340 0.001 0.000 0.229 192 R C 2.327 178.599 176.300 -0.047 0.000 1.120 192 R CA 1.076 57.143 56.100 -0.054 0.000 0.967 192 R CB -0.952 29.316 30.300 -0.053 0.000 0.862 192 R HN 0.527 nan 8.270 nan 0.000 0.436 193 I N 0.526 121.067 120.570 -0.049 0.000 2.163 193 I HA -0.256 3.915 4.170 0.001 0.000 0.243 193 I C 2.318 178.413 176.117 -0.036 0.000 1.085 193 I CA 1.429 62.706 61.300 -0.038 0.000 1.347 193 I CB -0.707 37.272 38.000 -0.036 0.000 1.044 193 I HN 0.311 nan 8.210 nan 0.000 0.408 194 A N 1.075 123.870 122.820 -0.041 0.000 1.865 194 A HA -0.226 4.094 4.320 0.001 0.000 0.217 194 A C 2.577 180.138 177.584 -0.040 0.000 1.191 194 A CA 2.270 54.283 52.037 -0.041 0.000 0.623 194 A CB -0.932 18.041 19.000 -0.045 0.000 0.826 194 A HN 0.459 nan 8.150 nan 0.000 0.444 195 A N -0.650 122.144 122.820 -0.042 0.000 1.902 195 A HA -0.155 4.166 4.320 0.001 0.000 0.217 195 A C 1.989 179.550 177.584 -0.038 0.000 1.181 195 A CA 2.082 54.094 52.037 -0.042 0.000 0.623 195 A CB -0.526 18.445 19.000 -0.048 0.000 0.818 195 A HN 0.614 nan 8.150 nan 0.000 0.443 196 E N -1.082 119.096 120.200 -0.036 0.000 2.077 196 E HA -0.183 4.167 4.350 0.001 0.000 0.193 196 E C 1.939 178.523 176.600 -0.027 0.000 0.989 196 E CA 1.460 57.842 56.400 -0.031 0.000 0.800 196 E CB -0.206 29.477 29.700 -0.029 0.000 0.746 196 E HN 0.367 nan 8.360 nan 0.000 0.452 197 M N -1.147 118.436 119.600 -0.028 0.000 2.202 197 M HA 0.005 4.485 4.480 0.001 0.000 0.262 197 M C 1.658 177.941 176.300 -0.028 0.000 1.063 197 M CA 1.865 57.149 55.300 -0.027 0.000 1.097 197 M CB -0.454 32.128 32.600 -0.030 0.000 1.382 197 M HN 0.388 nan 8.290 nan 0.000 0.413 198 G N -2.080 106.701 108.800 -0.031 0.000 2.870 198 G HA2 0.109 4.069 3.960 0.001 0.000 0.216 198 G HA3 0.109 4.069 3.960 0.001 0.000 0.216 198 G C 0.149 175.030 174.900 -0.032 0.000 0.973 198 G CA -0.111 44.971 45.100 -0.030 0.000 0.807 198 G HN 0.734 nan 8.290 nan 0.000 0.573 199 A N 0.243 123.043 122.820 -0.034 0.000 2.488 199 A HA 0.593 4.914 4.320 0.001 0.000 0.249 199 A C 1.237 178.803 177.584 -0.030 0.000 1.083 199 A CA 0.862 52.880 52.037 -0.033 0.000 0.768 199 A CB 0.487 19.465 19.000 -0.036 0.000 1.017 199 A HN 0.303 nan 8.150 nan 0.000 0.496 200 Q N 0.954 120.740 119.800 -0.023 0.000 2.269 200 Q HA 0.201 4.542 4.340 0.001 0.000 0.201 200 Q C -0.133 175.859 176.000 -0.014 0.000 0.946 200 Q CA 1.147 56.937 55.803 -0.021 0.000 0.877 200 Q CB 0.050 28.781 28.738 -0.011 0.000 0.963 200 Q HN 0.795 nan 8.270 nan 0.000 0.472 201 I N 0.521 121.098 120.570 0.013 0.000 2.509 201 I HA 0.324 4.495 4.170 0.001 0.000 0.293 201 I C -0.844 175.280 176.117 0.013 0.000 1.020 201 I CA -1.035 60.294 61.300 0.047 0.000 1.088 201 I CB 1.984 40.067 38.000 0.139 0.000 1.267 201 I HN -0.103 nan 8.210 nan 0.000 0.430 202 I N 4.824 125.398 120.570 0.007 0.000 2.378 202 I HA 0.372 4.543 4.170 0.001 0.000 0.291 202 I C -0.141 175.966 176.117 -0.016 0.000 0.992 202 I CA -0.640 60.649 61.300 -0.020 0.000 1.154 202 I CB 1.589 39.568 38.000 -0.036 0.000 1.315 202 I HN 0.595 nan 8.210 nan 0.000 0.448 203 K N 3.991 124.361 120.400 -0.050 0.000 2.244 203 K HA 0.657 4.977 4.320 0.001 0.000 0.260 203 K C -0.530 175.975 176.600 -0.158 0.000 0.951 203 K CA -0.171 56.067 56.287 -0.081 0.000 0.826 203 K CB 1.690 34.134 32.500 -0.093 0.000 1.108 203 K HN 0.775 nan 8.250 nan 0.000 0.433 204 T N 1.868 116.298 114.554 -0.206 0.000 2.645 204 T HA 0.399 4.750 4.350 0.001 0.000 0.300 204 T C -1.710 172.702 174.700 -0.480 0.000 1.210 204 T CA -0.548 61.343 62.100 -0.349 0.000 1.034 204 T CB 0.253 68.995 68.868 -0.210 0.000 1.537 204 T HN 0.370 nan 8.240 nan 0.000 0.492 205 Y N 0.539 120.611 120.300 -0.379 0.000 2.419 205 Y HA 0.579 5.129 4.550 0.001 0.000 0.328 205 Y C -0.123 175.627 175.900 -0.250 0.000 1.162 205 Y CA -0.796 57.124 58.100 -0.301 0.000 1.174 205 Y CB 0.775 39.048 38.460 -0.312 0.000 1.228 205 Y HN 0.627 nan 8.280 nan 0.000 0.473 206 Y N 1.202 121.461 120.300 -0.067 0.000 2.336 206 Y HA 0.509 5.060 4.550 0.001 0.000 0.331 206 Y C -0.847 175.011 175.900 -0.070 0.000 1.211 206 Y CA -0.357 57.567 58.100 -0.293 0.000 1.346 206 Y CB 0.713 38.939 38.460 -0.389 0.000 1.271 206 Y HN 0.364 nan 8.280 nan 0.000 0.538 207 V N 6.512 125.846 119.914 -0.968 0.000 2.577 207 V HA 0.133 4.254 4.120 0.001 0.000 0.303 207 V C 0.286 176.046 176.094 -0.557 0.000 1.042 207 V CA -0.584 61.490 62.300 -0.376 0.000 0.872 207 V CB 1.809 33.663 31.823 0.051 0.000 0.998 207 V HN 0.961 nan 8.190 nan 0.000 0.423 208 E N 2.656 122.811 120.200 -0.075 0.000 2.204 208 E HA -0.054 4.296 4.350 0.001 0.000 0.194 208 E C 0.814 177.453 176.600 0.065 0.000 0.989 208 E CA 0.913 57.375 56.400 0.104 0.000 0.824 208 E CB 0.312 30.110 29.700 0.164 0.000 0.756 208 E HN 0.410 nan 8.360 nan 0.000 0.477 209 K N -0.877 119.547 120.400 0.040 0.000 2.413 209 K HA 0.308 4.628 4.320 0.001 0.000 0.257 209 K C -0.379 176.257 176.600 0.061 0.000 0.946 209 K CA 0.275 56.598 56.287 0.060 0.000 0.823 209 K CB 1.423 33.960 32.500 0.063 0.000 1.109 209 K HN 0.171 nan 8.250 nan 0.000 0.427 210 G N 4.044 112.886 108.800 0.070 0.000 2.141 210 G HA2 -0.275 3.686 3.960 0.001 0.000 0.231 210 G HA3 -0.275 3.686 3.960 0.001 0.000 0.231 210 G C 0.326 175.269 174.900 0.072 0.000 0.984 210 G CA 0.161 45.300 45.100 0.066 0.000 0.660 210 G HN 0.682 nan 8.290 nan 0.000 0.525 211 F N 1.566 121.453 119.950 -0.106 0.000 2.202 211 F HA -0.034 4.493 4.527 0.001 0.000 0.301 211 F C 2.380 178.149 175.800 -0.052 0.000 1.082 211 F CA 2.413 60.328 58.000 -0.141 0.000 1.313 211 F CB 0.056 38.883 39.000 -0.289 0.000 1.024 211 F HN 0.431 nan 8.300 nan 0.000 0.495 212 E N -0.075 120.124 120.200 -0.001 0.000 2.085 212 E HA -0.258 4.092 4.350 0.001 0.000 0.194 212 E C 2.286 178.805 176.600 -0.136 0.000 0.994 212 E CA 1.474 57.833 56.400 -0.068 0.000 0.801 212 E CB -0.325 29.385 29.700 0.016 0.000 0.743 212 E HN 0.469 nan 8.360 nan 0.000 0.453 213 R N 0.500 120.945 120.500 -0.092 0.000 2.096 213 R HA -0.062 4.279 4.340 0.001 0.000 0.235 213 R C 2.472 178.692 176.300 -0.134 0.000 1.127 213 R CA 0.928 56.978 56.100 -0.082 0.000 0.968 213 R CB -0.235 30.043 30.300 -0.036 0.000 0.861 213 R HN 0.195 nan 8.270 nan 0.000 0.440 214 I N -0.131 120.316 120.570 -0.205 0.000 2.142 214 I HA -0.279 3.892 4.170 0.001 0.000 0.240 214 I C 2.171 178.099 176.117 -0.314 0.000 1.078 214 I CA 1.280 62.431 61.300 -0.248 0.000 1.343 214 I CB -0.373 37.440 38.000 -0.313 0.000 1.046 214 I HN 0.002 nan 8.210 nan 0.000 0.405 215 V N 1.179 120.806 119.914 -0.478 0.000 2.287 215 V HA -0.320 3.800 4.120 0.001 0.000 0.248 215 V C 2.734 178.708 176.094 -0.200 0.000 1.053 215 V CA 2.137 64.225 62.300 -0.354 0.000 1.027 215 V CB -0.944 30.666 31.823 -0.355 0.000 0.646 215 V HN 0.515 nan 8.190 nan 0.000 0.447 216 A N 0.205 122.925 122.820 -0.168 0.000 1.933 216 A HA -0.102 4.218 4.320 0.001 0.000 0.218 216 A C 2.318 179.845 177.584 -0.094 0.000 1.175 216 A CA 1.905 53.877 52.037 -0.109 0.000 0.628 216 A CB -1.036 17.914 19.000 -0.083 0.000 0.814 216 A HN 0.569 nan 8.150 nan 0.000 0.444 217 G N -1.907 106.833 108.800 -0.100 0.000 2.650 217 G HA2 0.087 4.047 3.960 0.001 0.000 0.214 217 G HA3 0.087 4.047 3.960 0.001 0.000 0.214 217 G C 0.594 175.445 174.900 -0.081 0.000 1.136 217 G CA 0.789 45.842 45.100 -0.079 0.000 0.789 217 G HN 0.518 nan 8.290 nan 0.000 0.536 218 C N 1.969 121.209 119.300 -0.100 0.000 2.369 218 C HA 0.566 5.027 4.460 0.001 0.000 0.358 218 C C -1.067 173.870 174.990 -0.087 0.000 1.274 218 C CA -1.929 57.034 59.018 -0.092 0.000 1.935 218 C CB 1.575 29.251 27.740 -0.107 0.000 2.431 218 C HN 0.228 nan 8.230 nan 0.000 0.545 219 P HA 0.084 nan 4.420 nan 0.000 0.255 219 P C -0.118 177.133 177.300 -0.081 0.000 1.248 219 P CA 0.643 63.700 63.100 -0.071 0.000 0.807 219 P CB -0.108 31.558 31.700 -0.057 0.000 1.150 220 V N -5.331 114.529 119.914 -0.090 0.000 3.160 220 V HA 0.699 4.819 4.120 0.001 0.000 0.310 220 V C -3.160 172.857 176.094 -0.128 0.000 1.181 220 V CA -3.400 58.836 62.300 -0.107 0.000 1.047 220 V CB 1.194 32.967 31.823 -0.083 0.000 1.068 220 V HN -0.370 nan 8.190 nan 0.000 0.441 221 P HA 0.333 nan 4.420 nan 0.000 0.265 221 P C -0.701 176.566 177.300 -0.053 0.000 1.193 221 P CA 0.516 63.489 63.100 -0.211 0.000 0.765 221 P CB 0.261 31.638 31.700 -0.539 0.000 0.823 222 I N 2.847 123.413 120.570 -0.005 0.000 2.441 222 I HA 0.315 4.486 4.170 0.001 0.000 0.295 222 I C -0.380 175.813 176.117 0.127 0.000 0.994 222 I CA -0.852 60.474 61.300 0.044 0.000 1.144 222 I CB 1.880 39.880 38.000 -0.001 0.000 1.314 222 I HN -0.022 nan 8.210 nan 0.000 0.445 223 V N 6.853 126.835 119.914 0.113 0.000 2.628 223 V HA 0.489 4.610 4.120 0.001 0.000 0.306 223 V C -0.270 175.855 176.094 0.052 0.000 1.045 223 V CA -0.668 61.693 62.300 0.102 0.000 0.905 223 V CB 2.212 34.078 31.823 0.071 0.000 0.997 223 V HN 0.546 nan 8.190 nan 0.000 0.436 224 I N 1.983 122.586 120.570 0.055 0.000 2.412 224 I HA 0.931 5.102 4.170 0.001 0.000 0.296 224 I C 0.195 176.297 176.117 -0.024 0.000 0.987 224 I CA -0.434 60.873 61.300 0.012 0.000 1.180 224 I CB 1.701 39.732 38.000 0.051 0.000 1.340 224 I HN 0.595 nan 8.210 nan 0.000 0.455 225 A N 4.103 126.854 122.820 -0.115 0.000 2.316 225 A HA 0.620 4.941 4.320 0.001 0.000 0.284 225 A C 1.189 178.858 177.584 0.142 0.000 1.115 225 A CA 0.024 52.044 52.037 -0.027 0.000 0.812 225 A CB 0.751 19.639 19.000 -0.187 0.000 1.064 225 A HN 1.053 nan 8.150 nan 0.000 0.489 226 G N 0.510 109.415 108.800 0.175 0.000 2.403 226 G HA2 0.420 4.381 3.960 0.001 0.000 0.216 226 G HA3 0.420 4.381 3.960 0.001 0.000 0.216 226 G C 1.144 176.164 174.900 0.201 0.000 1.154 226 G CA 0.984 46.173 45.100 0.149 0.000 0.784 226 G HN 2.302 nan 8.290 nan 0.000 0.538 227 G N 0.139 109.113 108.800 0.291 0.000 2.584 227 G HA2 -0.167 3.793 3.960 0.001 0.000 0.229 227 G HA3 -0.167 3.793 3.960 0.001 0.000 0.229 227 G C 0.132 175.091 174.900 0.099 0.000 1.320 227 G CA 0.077 45.304 45.100 0.212 0.000 0.891 227 G HN 1.081 nan 8.290 nan 0.000 0.573 228 K N 0.266 120.692 120.400 0.043 0.000 2.380 228 K HA 0.482 4.803 4.320 0.001 0.000 0.267 228 K C 0.464 177.049 176.600 -0.025 0.000 0.990 228 K CA 0.272 56.562 56.287 0.005 0.000 0.946 228 K CB 0.584 33.083 32.500 -0.002 0.000 0.937 228 K HN 0.669 nan 8.250 nan 0.000 0.491 229 K N 2.266 122.630 120.400 -0.061 0.000 2.448 229 K HA 0.080 4.400 4.320 0.001 0.000 0.278 229 K C -0.994 175.572 176.600 -0.057 0.000 1.009 229 K CA 0.244 56.479 56.287 -0.088 0.000 0.995 229 K CB 0.195 32.627 32.500 -0.112 0.000 0.917 229 K HN 0.596 nan 8.250 nan 0.000 0.481 230 L N 5.696 126.882 121.223 -0.061 0.000 2.309 230 L HA 0.582 4.922 4.340 0.001 0.000 0.261 230 L C -2.114 174.727 176.870 -0.048 0.000 1.021 230 L CA -2.782 52.033 54.840 -0.042 0.000 0.823 230 L CB 2.025 44.063 42.059 -0.035 0.000 1.366 230 L HN 0.681 nan 8.230 nan 0.000 0.423 231 P HA 0.022 nan 4.420 nan 0.000 0.265 231 P C -0.310 176.967 177.300 -0.039 0.000 1.193 231 P CA 0.041 63.136 63.100 -0.009 0.000 0.765 231 P CB 0.930 32.645 31.700 0.025 0.000 0.823 232 E N 2.405 122.548 120.200 -0.096 0.000 2.070 232 E HA -0.228 4.123 4.350 0.001 0.000 0.197 232 E C 2.086 178.620 176.600 -0.110 0.000 1.004 232 E CA 1.316 57.563 56.400 -0.255 0.000 0.805 232 E CB -0.481 28.798 29.700 -0.702 0.000 0.744 232 E HN 0.394 nan 8.360 nan 0.000 0.451 233 R N 0.971 121.543 120.500 0.121 0.000 2.113 233 R HA -0.235 4.106 4.340 0.001 0.000 0.244 233 R C 1.848 178.191 176.300 0.071 0.000 1.142 233 R CA 1.973 58.234 56.100 0.268 0.000 0.953 233 R CB -0.209 30.249 30.300 0.263 0.000 0.860 233 R HN 0.359 nan 8.270 nan 0.000 0.438 234 E N -0.581 119.634 120.200 0.024 0.000 2.107 234 E HA -0.116 4.234 4.350 0.001 0.000 0.191 234 E C 1.981 178.558 176.600 -0.037 0.000 0.982 234 E CA 0.956 57.350 56.400 -0.010 0.000 0.809 234 E CB -0.089 29.605 29.700 -0.009 0.000 0.756 234 E HN 0.433 nan 8.360 nan 0.000 0.459 235 A N 1.491 124.278 122.820 -0.055 0.000 1.877 235 A HA -0.166 4.155 4.320 0.001 0.000 0.216 235 A C 2.224 179.767 177.584 -0.069 0.000 1.186 235 A CA 1.055 53.047 52.037 -0.075 0.000 0.620 235 A CB -0.727 18.213 19.000 -0.100 0.000 0.822 235 A HN 0.120 nan 8.150 nan 0.000 0.443 236 L N -0.751 120.437 121.223 -0.059 0.000 2.042 236 L HA -0.216 4.124 4.340 0.001 0.000 0.210 236 L C 2.760 179.651 176.870 0.036 0.000 1.076 236 L CA 1.616 56.449 54.840 -0.013 0.000 0.749 236 L CB -0.595 41.465 42.059 0.001 0.000 0.893 236 L HN 0.429 nan 8.230 nan 0.000 0.432 237 E N 0.242 120.448 120.200 0.010 0.000 2.058 237 E HA -0.291 4.060 4.350 0.001 0.000 0.194 237 E C 2.167 178.759 176.600 -0.014 0.000 0.997 237 E CA 1.846 58.255 56.400 0.016 0.000 0.801 237 E CB -0.168 29.515 29.700 -0.029 0.000 0.746 237 E HN 0.485 nan 8.360 nan 0.000 0.450 238 M N -0.074 119.448 119.600 -0.129 0.000 2.080 238 M HA -0.210 4.270 4.480 0.001 0.000 0.260 238 M C 2.496 178.598 176.300 -0.330 0.000 1.068 238 M CA 1.753 56.844 55.300 -0.348 0.000 1.109 238 M CB -0.358 32.069 32.600 -0.288 0.000 1.342 238 M HN 0.130 nan 8.290 nan 0.000 0.405 239 C N -0.050 119.168 119.300 -0.138 0.000 2.413 239 C HA -0.219 4.242 4.460 0.001 0.000 0.277 239 C C 2.322 177.288 174.990 -0.041 0.000 1.228 239 C CA 1.341 60.310 59.018 -0.081 0.000 1.731 239 C CB -1.581 26.152 27.740 -0.012 0.000 2.042 239 C HN 0.924 nan 8.230 nan 0.000 0.468 240 W N 1.019 122.250 121.300 -0.116 0.000 2.338 240 W HA -0.205 4.456 4.660 0.001 0.000 0.304 240 W C 2.546 179.022 176.519 -0.072 0.000 1.212 240 W CA 1.698 59.004 57.345 -0.065 0.000 1.264 240 W CB -0.322 29.112 29.460 -0.043 0.000 1.142 240 W HN 0.338 nan 8.180 nan 0.000 0.512 241 Q N 0.057 119.952 119.800 0.158 0.000 2.050 241 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 241 Q C 2.399 178.345 176.000 -0.090 0.000 0.980 241 Q CA 1.907 57.739 55.803 0.048 0.000 0.840 241 Q CB -1.388 27.301 28.738 -0.082 0.000 0.898 241 Q HN 0.436 nan 8.270 nan 0.000 0.424 242 A N 1.423 124.097 122.820 -0.243 0.000 1.865 242 A HA -0.188 4.133 4.320 0.001 0.000 0.217 242 A C 2.098 179.705 177.584 0.038 0.000 1.191 242 A CA 1.428 53.407 52.037 -0.096 0.000 0.623 242 A CB -0.580 18.311 19.000 -0.182 0.000 0.826 242 A HN 0.256 nan 8.150 nan 0.000 0.444 243 I N 0.352 120.861 120.570 -0.103 0.000 2.142 243 I HA -0.228 3.943 4.170 0.001 0.000 0.240 243 I C 2.198 178.189 176.117 -0.211 0.000 1.078 243 I CA 2.175 63.394 61.300 -0.134 0.000 1.343 243 I CB -1.676 36.199 38.000 -0.209 0.000 1.046 243 I HN 0.418 nan 8.210 nan 0.000 0.405 244 D N 0.733 120.860 120.400 -0.455 0.000 2.190 244 D HA -0.240 4.400 4.640 0.001 0.000 0.200 244 D C 1.851 178.061 176.300 -0.149 0.000 0.992 244 D CA 1.337 55.047 54.000 -0.484 0.000 0.854 244 D CB 0.017 40.274 40.800 -0.905 0.000 0.936 244 D HN 0.429 nan 8.370 nan 0.000 0.462 245 Q N -1.560 118.247 119.800 0.011 0.000 2.246 245 Q HA 0.319 4.659 4.340 0.001 0.000 0.202 245 Q C 0.884 176.975 176.000 0.151 0.000 0.883 245 Q CA 0.350 56.250 55.803 0.162 0.000 0.952 245 Q CB 0.938 29.915 28.738 0.397 0.000 1.078 245 Q HN 0.356 nan 8.270 nan 0.000 0.493 246 G N 0.300 109.146 108.800 0.077 0.000 2.144 246 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 246 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 246 G C 0.229 175.162 174.900 0.055 0.000 0.988 246 G CA -0.177 44.938 45.100 0.026 0.000 0.659 246 G HN 0.492 nan 8.290 nan 0.000 0.522 247 A N 0.159 123.085 122.820 0.177 0.000 2.425 247 A HA 0.695 5.016 4.320 0.001 0.000 0.242 247 A C 1.440 179.084 177.584 0.100 0.000 1.077 247 A CA 1.152 53.302 52.037 0.188 0.000 0.781 247 A CB 0.489 19.673 19.000 0.306 0.000 1.020 247 A HN 0.968 nan 8.150 nan 0.000 0.494 248 S N 0.103 115.874 115.700 0.118 0.000 2.535 248 S HA 0.431 4.902 4.470 0.001 0.000 0.214 248 S C 0.723 175.469 174.600 0.244 0.000 0.980 248 S CA 0.464 58.757 58.200 0.154 0.000 0.907 248 S CB 0.127 63.401 63.200 0.124 0.000 0.790 248 S HN 1.461 nan 8.310 nan 0.000 0.510 249 G N 0.785 109.693 108.800 0.180 0.000 2.523 249 G HA2 0.505 4.466 3.960 0.001 0.000 0.291 249 G HA3 0.505 4.466 3.960 0.001 0.000 0.291 249 G C -1.627 173.318 174.900 0.075 0.000 1.450 249 G CA -0.307 44.859 45.100 0.111 0.000 0.790 249 G HN 0.502 nan 8.290 nan 0.000 0.496 250 V N -1.742 118.198 119.914 0.044 0.000 2.789 250 V HA 0.858 4.979 4.120 0.001 0.000 0.311 250 V C -1.638 174.474 176.094 0.032 0.000 1.073 250 V CA -0.964 61.355 62.300 0.033 0.000 0.921 250 V CB 2.149 33.983 31.823 0.018 0.000 1.009 250 V HN 0.819 nan 8.190 nan 0.000 0.426 251 D N 5.113 125.537 120.400 0.040 0.000 2.440 251 D HA 0.460 5.101 4.640 0.001 0.000 0.239 251 D C -0.480 175.882 176.300 0.102 0.000 1.084 251 D CA -0.476 53.567 54.000 0.072 0.000 0.843 251 D CB 1.456 42.296 40.800 0.068 0.000 1.097 251 D HN 0.552 nan 8.370 nan 0.000 0.531 252 M N 3.756 123.421 119.600 0.108 0.000 2.069 252 M HA 0.341 4.822 4.480 0.001 0.000 0.349 252 M C 1.088 177.505 176.300 0.195 0.000 1.194 252 M CA -0.485 54.875 55.300 0.100 0.000 1.081 252 M CB 0.793 33.412 32.600 0.032 0.000 1.500 252 M HN 0.551 nan 8.290 nan 0.000 0.438 253 G N 2.938 111.907 108.800 0.281 0.000 2.583 253 G HA2 -0.050 3.911 3.960 0.001 0.000 0.215 253 G HA3 -0.050 3.911 3.960 0.001 0.000 0.215 253 G C 1.398 176.247 174.900 -0.086 0.000 1.481 253 G CA 0.144 45.644 45.100 0.667 0.000 0.948 253 G HN 0.530 nan 8.290 nan 0.000 0.511 254 R N 0.598 120.814 120.500 -0.473 0.000 2.119 254 R HA -0.048 4.292 4.340 0.001 0.000 0.246 254 R C 2.289 178.133 176.300 -0.759 0.000 1.146 254 R CA 1.376 56.816 56.100 -1.100 0.000 0.962 254 R CB -0.382 29.679 30.300 -0.398 0.000 0.863 254 R HN 0.282 nan 8.270 nan 0.000 0.442 255 N N -0.054 118.434 118.700 -0.353 0.000 2.585 255 N HA -0.099 4.641 4.740 0.001 0.000 0.188 255 N C 1.122 176.499 175.510 -0.221 0.000 1.102 255 N CA 0.996 53.907 53.050 -0.231 0.000 0.920 255 N CB 0.201 38.613 38.487 -0.126 0.000 0.963 255 N HN 0.326 nan 8.380 nan 0.000 0.447 256 I N -0.780 119.637 120.570 -0.254 0.000 3.523 256 I HA -0.052 4.119 4.170 0.001 0.000 0.244 256 I C 1.662 177.718 176.117 -0.102 0.000 1.110 256 I CA 0.209 61.448 61.300 -0.102 0.000 1.517 256 I CB -0.586 37.459 38.000 0.074 0.000 1.505 256 I HN -0.090 nan 8.210 nan 0.000 0.460 257 F N 1.255 121.208 119.950 0.005 0.000 2.333 257 F HA -0.106 4.421 4.527 0.001 0.000 0.300 257 F C 2.245 178.028 175.800 -0.030 0.000 1.083 257 F CA 0.873 58.863 58.000 -0.017 0.000 1.395 257 F CB -0.996 38.002 39.000 -0.003 0.000 1.056 257 F HN 0.084 nan 8.300 nan 0.000 0.529 258 Q N 0.443 120.021 119.800 -0.370 0.000 2.354 258 Q HA 0.065 4.406 4.340 0.001 0.000 0.203 258 Q C 1.028 176.947 176.000 -0.135 0.000 0.933 258 Q CA 0.154 55.822 55.803 -0.225 0.000 0.901 258 Q CB 0.163 28.714 28.738 -0.313 0.000 1.007 258 Q HN 0.373 nan 8.270 nan 0.000 0.495 259 S N 0.945 116.567 115.700 -0.130 0.000 2.563 259 S HA -0.072 4.399 4.470 0.001 0.000 0.284 259 S C 0.545 175.126 174.600 -0.032 0.000 1.331 259 S CA -0.356 57.812 58.200 -0.054 0.000 1.047 259 S CB 0.477 63.654 63.200 -0.039 0.000 0.859 259 S HN 0.189 nan 8.310 nan 0.000 0.514 260 D N 1.378 121.770 120.400 -0.013 0.000 2.264 260 D HA -0.033 4.607 4.640 0.001 0.000 0.208 260 D C 0.193 176.255 176.300 -0.397 0.000 0.966 260 D CA 1.160 55.050 54.000 -0.182 0.000 0.864 260 D CB -0.046 40.635 40.800 -0.198 0.000 0.933 260 D HN 0.623 nan 8.370 nan 0.000 0.499 261 H N -0.640 118.457 119.070 0.045 0.000 2.348 261 H HA 0.191 4.748 4.556 0.002 0.000 0.232 261 H C -1.750 173.612 175.328 0.058 0.000 1.419 261 H CA -1.388 54.688 56.048 0.045 0.000 1.416 261 H CB 1.610 31.400 29.762 0.046 0.000 1.510 261 H HN -0.026 nan 8.280 nan 0.000 0.507 262 P HA -0.172 nan 4.420 nan 0.000 0.213 262 P C 1.906 179.205 177.300 -0.001 0.000 1.170 262 P CA 0.736 63.851 63.100 0.025 0.000 0.898 262 P CB 0.474 32.175 31.700 0.002 0.000 0.787 263 V N 0.090 119.972 119.914 -0.053 0.000 2.332 263 V HA -0.278 3.843 4.120 0.001 0.000 0.248 263 V C 2.468 178.483 176.094 -0.131 0.000 1.055 263 V CA 2.247 64.428 62.300 -0.198 0.000 1.038 263 V CB -1.770 29.879 31.823 -0.290 0.000 0.651 263 V HN 0.101 nan 8.190 nan 0.000 0.450 264 A N -0.595 122.223 122.820 -0.004 0.000 1.908 264 A HA -0.299 4.021 4.320 0.001 0.000 0.218 264 A C 2.163 179.826 177.584 0.132 0.000 1.181 264 A CA 2.475 54.553 52.037 0.068 0.000 0.627 264 A CB -0.571 18.486 19.000 0.096 0.000 0.818 264 A HN 0.467 nan 8.150 nan 0.000 0.445 265 M N -0.241 119.425 119.600 0.110 0.000 2.080 265 M HA -0.118 4.363 4.480 0.001 0.000 0.260 265 M C 2.105 178.374 176.300 -0.052 0.000 1.068 265 M CA 1.864 57.126 55.300 -0.065 0.000 1.109 265 M CB -0.676 31.848 32.600 -0.127 0.000 1.342 265 M HN 0.455 nan 8.290 nan 0.000 0.405 266 M N -0.307 119.272 119.600 -0.034 0.000 2.117 266 M HA -0.252 4.229 4.480 0.001 0.000 0.262 266 M C 1.889 178.178 176.300 -0.018 0.000 1.065 266 M CA 1.715 57.003 55.300 -0.020 0.000 1.114 266 M CB -0.705 31.893 32.600 -0.002 0.000 1.361 266 M HN 0.226 nan 8.290 nan 0.000 0.408 267 K N 0.643 121.028 120.400 -0.025 0.000 2.097 267 K HA -0.063 4.257 4.320 0.001 0.000 0.206 267 K C 2.160 178.778 176.600 0.030 0.000 1.049 267 K CA 1.468 57.759 56.287 0.007 0.000 0.933 267 K CB -0.492 32.008 32.500 -0.000 0.000 0.717 267 K HN 0.297 nan 8.250 nan 0.000 0.442 268 A N 1.791 124.625 122.820 0.023 0.000 1.865 268 A HA -0.146 4.175 4.320 0.001 0.000 0.217 268 A C 2.538 180.134 177.584 0.019 0.000 1.191 268 A CA 1.800 53.852 52.037 0.025 0.000 0.623 268 A CB -0.883 18.096 19.000 -0.035 0.000 0.826 268 A HN 0.082 nan 8.150 nan 0.000 0.444 269 V N 0.507 120.414 119.914 -0.012 0.000 2.343 269 V HA -0.320 3.800 4.120 0.001 0.000 0.247 269 V C 2.671 178.754 176.094 -0.018 0.000 1.051 269 V CA 2.118 64.412 62.300 -0.010 0.000 1.036 269 V CB -1.089 30.721 31.823 -0.020 0.000 0.654 269 V HN 0.624 nan 8.190 nan 0.000 0.451 270 Q N 0.356 120.128 119.800 -0.046 0.000 2.077 270 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 270 Q C 2.487 178.449 176.000 -0.063 0.000 0.989 270 Q CA 2.051 57.769 55.803 -0.142 0.000 0.853 270 Q CB -0.582 28.093 28.738 -0.105 0.000 0.907 270 Q HN 0.665 nan 8.270 nan 0.000 0.418 271 A N 0.877 123.745 122.820 0.080 0.000 1.858 271 A HA -0.142 4.179 4.320 0.001 0.000 0.216 271 A C 2.470 180.143 177.584 0.148 0.000 1.190 271 A CA 1.621 53.771 52.037 0.187 0.000 0.617 271 A CB -0.873 18.231 19.000 0.173 0.000 0.827 271 A HN 0.204 nan 8.150 nan 0.000 0.443 272 V N -0.417 119.570 119.914 0.122 0.000 2.287 272 V HA -0.245 3.876 4.120 0.001 0.000 0.248 272 V C 2.584 178.718 176.094 0.067 0.000 1.053 272 V CA 2.115 64.501 62.300 0.142 0.000 1.027 272 V CB -0.754 31.158 31.823 0.149 0.000 0.646 272 V HN 0.386 nan 8.190 nan 0.000 0.447 273 V N -0.608 119.335 119.914 0.048 0.000 2.239 273 V HA -0.234 3.887 4.120 0.001 0.000 0.242 273 V C 2.225 178.377 176.094 0.095 0.000 1.038 273 V CA 2.216 64.560 62.300 0.072 0.000 1.002 273 V CB -0.827 31.081 31.823 0.142 0.000 0.641 273 V HN 0.613 nan 8.190 nan 0.000 0.449 274 H N -1.297 117.646 119.070 -0.211 0.000 2.384 274 H HA 0.002 4.558 4.556 0.001 0.000 0.300 274 H C 2.017 177.174 175.328 -0.285 0.000 1.057 274 H CA 1.302 57.151 56.048 -0.332 0.000 1.370 274 H CB 0.235 29.630 29.762 -0.612 0.000 1.417 274 H HN 0.491 nan 8.280 nan 0.000 0.527 275 H N -0.529 118.643 119.070 0.169 0.000 2.622 275 H HA 0.095 4.651 4.556 0.001 0.000 0.269 275 H C 0.721 176.105 175.328 0.093 0.000 0.977 275 H CA -0.029 56.085 56.048 0.110 0.000 1.179 275 H CB 0.585 30.405 29.762 0.097 0.000 1.458 275 H HN 0.359 nan 8.280 nan 0.000 0.531 276 N N 0.547 119.347 118.700 0.168 0.000 2.984 276 N HA -0.160 4.581 4.740 0.001 0.000 0.227 276 N C -0.239 175.407 175.510 0.226 0.000 0.903 276 N CA 0.464 53.602 53.050 0.148 0.000 0.995 276 N CB -0.584 37.979 38.487 0.127 0.000 1.065 276 N HN 0.363 nan 8.380 nan 0.000 0.585 277 E N 1.330 121.669 120.200 0.231 0.000 2.467 277 E HA -0.018 4.333 4.350 0.001 0.000 0.264 277 E C 0.857 177.653 176.600 0.325 0.000 1.020 277 E CA 0.603 57.137 56.400 0.224 0.000 0.945 277 E CB 0.511 30.318 29.700 0.178 0.000 0.942 277 E HN 0.351 nan 8.360 nan 0.000 0.449 278 T N -0.214 114.474 114.554 0.222 0.000 2.868 278 T HA 0.292 4.643 4.350 0.001 0.000 0.292 278 T C 1.341 176.011 174.700 -0.050 0.000 1.028 278 T CA -0.011 62.122 62.100 0.054 0.000 1.059 278 T CB 1.199 70.021 68.868 -0.077 0.000 0.991 278 T HN 0.412 nan 8.240 nan 0.000 0.531 279 A N 2.846 125.460 122.820 -0.344 0.000 1.903 279 A HA -0.145 4.176 4.320 0.001 0.000 0.219 279 A C 2.020 179.588 177.584 -0.026 0.000 1.191 279 A CA 2.343 54.303 52.037 -0.129 0.000 0.638 279 A CB -1.191 17.668 19.000 -0.235 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.711 119.635 120.400 -0.089 0.000 2.084 280 D HA -0.133 4.507 4.640 0.001 0.000 0.194 280 D C 2.209 178.536 176.300 0.046 0.000 0.990 280 D CA 1.346 55.325 54.000 -0.034 0.000 0.826 280 D CB -0.436 40.311 40.800 -0.089 0.000 0.971 280 D HN 0.436 nan 8.370 nan 0.000 0.453 281 R N 0.683 121.203 120.500 0.032 0.000 2.094 281 R HA -0.145 4.196 4.340 0.001 0.000 0.239 281 R C 2.309 178.675 176.300 0.110 0.000 1.137 281 R CA 1.412 57.551 56.100 0.064 0.000 0.943 281 R CB -0.542 29.793 30.300 0.059 0.000 0.850 281 R HN 0.154 nan 8.270 nan 0.000 0.433 282 A N 0.874 123.765 122.820 0.119 0.000 1.869 282 A HA -0.282 4.039 4.320 0.001 0.000 0.218 282 A C 2.066 179.753 177.584 0.172 0.000 1.203 282 A CA 1.768 53.884 52.037 0.132 0.000 0.638 282 A CB -1.170 17.907 19.000 0.129 0.000 0.831 282 A HN 0.561 nan 8.150 nan 0.000 0.450 283 Y N 0.642 120.977 120.300 0.059 0.000 2.151 283 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 283 Y C 2.378 178.368 175.900 0.150 0.000 1.166 283 Y CA 2.299 60.467 58.100 0.113 0.000 1.163 283 Y CB -0.162 38.336 38.460 0.062 0.000 0.974 283 Y HN 0.509 nan 8.280 nan 0.000 0.511 284 E N 0.188 120.644 120.200 0.427 0.000 2.051 284 E HA -0.228 4.123 4.350 0.001 0.000 0.192 284 E C 2.236 178.916 176.600 0.133 0.000 0.991 284 E CA 1.420 57.983 56.400 0.272 0.000 0.799 284 E CB -0.384 29.395 29.700 0.131 0.000 0.748 284 E HN 0.526 nan 8.360 nan 0.000 0.449 285 L N 0.734 122.017 121.223 0.102 0.000 2.362 285 L HA -0.133 4.207 4.340 0.001 0.000 0.219 285 L C 2.141 179.028 176.870 0.029 0.000 1.134 285 L CA 1.590 56.458 54.840 0.047 0.000 0.807 285 L CB -1.268 40.821 42.059 0.050 0.000 0.927 285 L HN 0.140 nan 8.230 nan 0.000 0.447 286 Y N 1.504 121.749 120.300 -0.091 0.000 2.070 286 Y HA -0.248 4.303 4.550 0.001 0.000 0.280 286 Y C 2.470 178.239 175.900 -0.219 0.000 1.148 286 Y CA 2.198 60.168 58.100 -0.217 0.000 1.125 286 Y CB -0.829 37.355 38.460 -0.461 0.000 0.975 286 Y HN 0.163 nan 8.280 nan 0.000 0.492 287 L N -0.227 120.686 121.223 -0.517 0.000 2.083 287 L HA -0.220 4.121 4.340 0.001 0.000 0.209 287 L C 2.959 179.652 176.870 -0.295 0.000 1.083 287 L CA 1.765 56.310 54.840 -0.493 0.000 0.752 287 L CB -0.920 41.070 42.059 -0.116 0.000 0.899 287 L HN 0.391 nan 8.230 nan 0.000 0.433 288 S N -0.268 115.341 115.700 -0.151 0.000 2.368 288 S HA -0.252 4.218 4.470 0.001 0.000 0.226 288 S C 1.937 176.463 174.600 -0.123 0.000 1.044 288 S CA 1.785 59.925 58.200 -0.099 0.000 1.062 288 S CB -0.206 62.969 63.200 -0.043 0.000 0.931 288 S HN 0.418 nan 8.310 nan 0.000 0.440 289 E N 1.257 121.373 120.200 -0.140 0.000 2.358 289 E HA 0.101 4.451 4.350 0.001 0.000 0.195 289 E C 0.899 177.422 176.600 -0.129 0.000 1.010 289 E CA 0.326 56.662 56.400 -0.107 0.000 0.856 289 E CB -0.183 29.478 29.700 -0.065 0.000 0.795 289 E HN 0.635 nan 8.360 nan 0.000 0.504 290 K N 0.000 120.250 120.400 -0.250 0.000 2.780 290 K HA 0.000 4.321 4.320 0.001 0.000 0.191 290 K CA 0.000 56.154 56.287 -0.223 0.000 0.838 290 K CB 0.000 32.160 32.500 -0.566 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543