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 1g8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEVKKHKFP GVYTVIDDDG SERIATKNLV PGQRVYGERV IKWEGEEYRI DATA SEQUENCE WNPNRSKLGA AIMNGLKNFP IKPGKSVLYL GIASGTTASH VSDIVGWEGK DATA SEQUENCE IFGIEFSPRV LRELVPIVEE RRNIVPILGD ATKPEEYRAL VPKVDVIFED DATA SEQUENCE VAQPTQAKIL IDNAEVYLKR GGYGMIAVKS RSIDVTKEPE QVFREVEREL DATA SEQUENCE SEYFEVIERL NLEPYEKDHA LFVVRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 V N 1.570 121.532 119.914 0.081 0.000 2.461 2 V HA 0.355 4.475 4.120 0.001 0.000 0.275 2 V C -0.220 175.872 176.094 -0.004 0.000 1.047 2 V CA -0.057 62.263 62.300 0.034 0.000 0.955 2 V CB 1.331 33.205 31.823 0.085 0.000 0.988 2 V HN 0.759 nan 8.190 nan 0.000 0.471 3 E N 3.987 124.069 120.200 -0.196 0.000 2.218 3 E HA 0.569 4.920 4.350 0.001 0.000 0.263 3 E C -1.761 174.429 176.600 -0.684 0.000 0.879 3 E CA -0.540 55.652 56.400 -0.348 0.000 0.762 3 E CB 2.088 31.698 29.700 -0.150 0.000 1.166 3 E HN 0.462 nan 8.360 nan 0.000 0.415 4 V N 5.895 124.992 119.914 -1.361 0.000 2.334 4 V HA 0.321 4.441 4.120 0.001 0.000 0.281 4 V C -0.270 175.336 176.094 -0.814 0.000 1.016 4 V CA -0.646 60.901 62.300 -1.255 0.000 0.832 4 V CB 1.059 31.719 31.823 -1.938 0.000 0.999 4 V HN 0.611 nan 8.190 nan 0.000 0.439 5 K N 3.687 123.881 120.400 -0.344 0.000 2.267 5 K HA 0.687 5.007 4.320 0.001 0.000 0.246 5 K C -0.745 175.869 176.600 0.024 0.000 0.954 5 K CA -1.092 55.120 56.287 -0.125 0.000 0.824 5 K CB 2.280 34.713 32.500 -0.111 0.000 1.167 5 K HN 0.309 nan 8.250 nan 0.000 0.431 6 K N 2.089 122.508 120.400 0.031 0.000 2.368 6 K HA 0.018 4.338 4.320 0.001 0.000 0.282 6 K C 0.078 176.619 176.600 -0.098 0.000 1.035 6 K CA -0.337 55.906 56.287 -0.074 0.000 0.973 6 K CB 0.375 32.843 32.500 -0.053 0.000 0.957 6 K HN 0.486 nan 8.250 nan 0.000 0.474 7 H N 2.697 121.624 119.070 -0.238 0.000 2.544 7 H HA 0.007 4.564 4.556 0.001 0.000 0.365 7 H C 0.980 176.175 175.328 -0.220 0.000 1.268 7 H CA 0.457 56.378 56.048 -0.211 0.000 1.400 7 H CB 1.300 30.950 29.762 -0.186 0.000 1.538 7 H HN 0.597 nan 8.280 nan 0.000 0.597 8 K N 2.155 122.183 120.400 -0.620 0.000 2.103 8 K HA -0.073 4.247 4.320 0.001 0.000 0.207 8 K C 0.019 176.575 176.600 -0.072 0.000 1.048 8 K CA 1.021 57.053 56.287 -0.425 0.000 0.930 8 K CB -0.015 32.037 32.500 -0.746 0.000 0.716 8 K HN 0.350 nan 8.250 nan 0.000 0.444 9 F N 3.172 123.307 119.950 0.309 0.000 2.420 9 F HA 0.251 4.779 4.527 0.001 0.000 0.352 9 F C -1.827 174.029 175.800 0.093 0.000 1.108 9 F CA -3.026 55.096 58.000 0.203 0.000 1.162 9 F CB 0.852 39.997 39.000 0.241 0.000 1.118 9 F HN 0.038 nan 8.300 nan 0.000 0.510 10 P HA 0.039 nan 4.420 nan 0.000 0.265 10 P C 0.685 178.032 177.300 0.079 0.000 1.193 10 P CA 0.763 63.917 63.100 0.090 0.000 0.765 10 P CB 1.040 32.787 31.700 0.078 0.000 0.823 11 G N 1.352 110.134 108.800 -0.031 0.000 2.195 11 G HA2 -0.187 3.773 3.960 0.001 0.000 0.246 11 G HA3 -0.187 3.773 3.960 0.001 0.000 0.246 11 G C -0.106 174.823 174.900 0.048 0.000 0.984 11 G CA 0.006 45.138 45.100 0.052 0.000 0.633 11 G HN 0.559 nan 8.290 nan 0.000 0.525 12 V N 0.547 120.404 119.914 -0.095 0.000 2.667 12 V HA 0.825 4.945 4.120 0.001 0.000 0.308 12 V C -0.263 175.656 176.094 -0.292 0.000 1.048 12 V CA -0.895 61.402 62.300 -0.005 0.000 0.928 12 V CB 1.511 33.329 31.823 -0.008 0.000 1.004 12 V HN 0.257 nan 8.190 nan 0.000 0.444 13 Y N 0.312 120.700 120.300 0.145 0.000 2.576 13 Y HA 0.612 5.162 4.550 0.000 0.000 0.346 13 Y C 0.305 176.228 175.900 0.038 0.000 1.018 13 Y CA -0.911 57.244 58.100 0.092 0.000 1.050 13 Y CB 2.300 40.801 38.460 0.068 0.000 1.280 13 Y HN 0.468 nan 8.280 nan 0.000 0.474 14 T N 2.339 116.967 114.554 0.123 0.000 2.772 14 T HA 0.501 4.851 4.350 0.001 0.000 0.288 14 T C -0.922 173.730 174.700 -0.080 0.000 0.994 14 T CA -0.584 61.533 62.100 0.028 0.000 0.951 14 T CB 0.557 69.423 68.868 -0.003 0.000 0.933 14 T HN 0.309 nan 8.240 nan 0.000 0.447 15 V N 5.598 125.460 119.914 -0.087 0.000 2.370 15 V HA 0.454 4.574 4.120 0.001 0.000 0.279 15 V C -0.315 175.705 176.094 -0.124 0.000 1.029 15 V CA -0.763 61.437 62.300 -0.167 0.000 0.870 15 V CB 1.107 32.850 31.823 -0.133 0.000 0.984 15 V HN 0.721 nan 8.190 nan 0.000 0.451 16 I N 5.503 125.982 120.570 -0.151 0.000 2.537 16 I HA 0.365 4.535 4.170 0.001 0.000 0.276 16 I C -0.049 176.016 176.117 -0.087 0.000 1.063 16 I CA -0.585 60.656 61.300 -0.099 0.000 1.144 16 I CB 1.032 38.977 38.000 -0.090 0.000 1.252 16 I HN 0.720 nan 8.210 nan 0.000 0.480 17 D N 3.638 124.001 120.400 -0.061 0.000 2.466 17 D HA 0.203 4.843 4.640 0.001 0.000 0.271 17 D C 0.418 176.706 176.300 -0.021 0.000 1.193 17 D CA -0.112 53.866 54.000 -0.037 0.000 1.103 17 D CB 0.718 41.504 40.800 -0.023 0.000 1.184 17 D HN 0.112 nan 8.370 nan 0.000 0.593 18 D N -1.598 118.797 120.400 -0.008 0.000 2.271 18 D HA 0.028 4.669 4.640 0.001 0.000 0.206 18 D C 0.847 177.144 176.300 -0.005 0.000 0.967 18 D CA 0.890 54.887 54.000 -0.005 0.000 0.867 18 D CB 0.226 41.027 40.800 0.002 0.000 0.960 18 D HN 0.447 nan 8.370 nan 0.000 0.509 19 D N -0.696 119.702 120.400 -0.003 0.000 2.929 19 D HA 0.079 4.719 4.640 0.001 0.000 0.291 19 D C 1.205 177.503 176.300 -0.003 0.000 1.086 19 D CA 0.375 54.375 54.000 -0.001 0.000 0.971 19 D CB 0.012 40.814 40.800 0.004 0.000 1.275 19 D HN 0.006 nan 8.370 nan 0.000 0.469 20 G N 1.007 109.805 108.800 -0.003 0.000 3.101 20 G HA2 0.402 4.363 3.960 0.001 0.000 0.272 20 G HA3 0.402 4.363 3.960 0.001 0.000 0.272 20 G C -0.211 174.680 174.900 -0.015 0.000 0.801 20 G CA -0.194 44.904 45.100 -0.003 0.000 1.978 20 G HN 0.127 nan 8.290 nan 0.000 0.591 21 S N -0.064 115.625 115.700 -0.018 0.000 2.758 21 S HA 0.417 4.888 4.470 0.001 0.000 0.292 21 S C 0.848 175.433 174.600 -0.025 0.000 1.131 21 S CA -0.490 57.693 58.200 -0.028 0.000 0.997 21 S CB 1.407 64.589 63.200 -0.029 0.000 1.111 21 S HN 0.763 nan 8.310 nan 0.000 0.552 22 E N -0.199 119.981 120.200 -0.033 0.000 2.722 22 E HA -0.242 4.109 4.350 0.001 0.000 0.265 22 E C -0.725 175.856 176.600 -0.032 0.000 1.081 22 E CA 0.564 56.944 56.400 -0.032 0.000 0.781 22 E CB -0.610 29.076 29.700 -0.023 0.000 1.372 22 E HN 0.414 nan 8.360 nan 0.000 0.423 23 R N 0.559 121.040 120.500 -0.031 0.000 2.589 23 R HA 0.611 4.951 4.340 0.001 0.000 0.293 23 R C 0.532 176.821 176.300 -0.019 0.000 0.963 23 R CA -0.462 55.621 56.100 -0.028 0.000 0.905 23 R CB 1.261 31.555 30.300 -0.009 0.000 1.144 23 R HN 0.214 nan 8.270 nan 0.000 0.459 24 I N -1.158 119.395 120.570 -0.028 0.000 2.793 24 I HA 0.920 5.091 4.170 0.001 0.000 0.313 24 I C -0.332 175.865 176.117 0.133 0.000 0.998 24 I CA -0.810 60.498 61.300 0.013 0.000 1.140 24 I CB 2.031 39.954 38.000 -0.129 0.000 1.327 24 I HN 0.659 nan 8.210 nan 0.000 0.491 25 A N 1.974 124.936 122.820 0.235 0.000 2.564 25 A HA 0.812 5.132 4.320 0.001 0.000 0.291 25 A C -0.586 177.230 177.584 0.387 0.000 1.102 25 A CA -0.249 51.964 52.037 0.294 0.000 0.660 25 A CB 1.371 20.514 19.000 0.238 0.000 1.283 25 A HN 0.946 nan 8.150 nan 0.000 0.430 26 T N -1.230 113.506 114.554 0.303 0.000 2.916 26 T HA 0.684 5.034 4.350 0.001 0.000 0.292 26 T C -0.458 174.315 174.700 0.122 0.000 1.064 26 T CA -0.801 61.468 62.100 0.282 0.000 1.011 26 T CB 1.645 70.552 68.868 0.064 0.000 1.152 26 T HN 0.783 nan 8.240 nan 0.000 0.510 27 K N 1.502 121.913 120.400 0.018 0.000 2.258 27 K HA 0.186 4.506 4.320 0.001 0.000 0.284 27 K C -0.092 176.344 176.600 -0.274 0.000 1.051 27 K CA -0.614 55.445 56.287 -0.381 0.000 0.923 27 K CB 0.411 32.669 32.500 -0.403 0.000 1.046 27 K HN 0.598 nan 8.250 nan 0.000 0.474 28 N N 4.272 122.788 118.700 -0.307 0.000 2.440 28 N HA -0.088 4.652 4.740 0.001 0.000 0.265 28 N C 0.744 176.125 175.510 -0.215 0.000 1.239 28 N CA 0.110 53.022 53.050 -0.231 0.000 0.909 28 N CB 0.673 39.049 38.487 -0.185 0.000 1.066 28 N HN 0.639 nan 8.380 nan 0.000 0.474 29 L N 4.831 125.907 121.223 -0.245 0.000 2.217 29 L HA 0.011 4.351 4.340 0.001 0.000 0.211 29 L C 0.673 177.473 176.870 -0.116 0.000 1.107 29 L CA 1.110 55.774 54.840 -0.293 0.000 0.783 29 L CB 0.101 41.828 42.059 -0.554 0.000 0.919 29 L HN 0.520 nan 8.230 nan 0.000 0.442 30 V N -2.180 117.681 119.914 -0.089 0.000 2.361 30 V HA 0.491 4.612 4.120 0.001 0.000 0.252 30 V C -2.552 173.523 176.094 -0.030 0.000 0.986 30 V CA -1.774 60.530 62.300 0.008 0.000 1.033 30 V CB -0.369 31.469 31.823 0.025 0.000 1.282 30 V HN 0.052 nan 8.190 nan 0.000 0.514 31 P HA 0.239 nan 4.420 nan 0.000 0.267 31 P C 1.001 178.284 177.300 -0.028 0.000 1.200 31 P CA 1.828 64.900 63.100 -0.047 0.000 0.772 31 P CB 1.163 32.833 31.700 -0.051 0.000 0.855 32 G N 1.991 110.773 108.800 -0.030 0.000 2.144 32 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 32 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 32 G C 0.935 175.816 174.900 -0.032 0.000 0.988 32 G CA 0.238 45.324 45.100 -0.024 0.000 0.659 32 G HN 0.528 nan 8.290 nan 0.000 0.522 33 Q N -0.345 119.430 119.800 -0.042 0.000 2.124 33 Q HA 0.065 4.405 4.340 0.001 0.000 0.202 33 Q C 1.564 177.526 176.000 -0.063 0.000 0.977 33 Q CA 0.914 56.683 55.803 -0.056 0.000 0.850 33 Q CB -0.082 28.616 28.738 -0.067 0.000 0.901 33 Q HN 0.603 nan 8.270 nan 0.000 0.429 34 R N 0.338 120.812 120.500 -0.044 0.000 3.405 34 R HA -0.147 4.194 4.340 0.001 0.000 0.258 34 R C -0.437 175.826 176.300 -0.060 0.000 1.030 34 R CA 0.392 56.473 56.100 -0.031 0.000 0.691 34 R CB -2.351 27.933 30.300 -0.026 0.000 1.093 34 R HN 0.224 nan 8.270 nan 0.000 0.448 35 V N -1.961 117.917 119.914 -0.060 0.000 2.637 35 V HA 0.128 4.248 4.120 0.001 0.000 0.296 35 V C 0.782 176.897 176.094 0.035 0.000 1.046 35 V CA -0.595 61.655 62.300 -0.083 0.000 1.066 35 V CB 0.415 32.200 31.823 -0.064 0.000 0.968 35 V HN 0.158 nan 8.190 nan 0.000 0.483 36 Y N 4.051 124.344 120.300 -0.013 0.000 2.865 36 Y HA 0.301 4.851 4.550 0.000 0.000 0.338 36 Y C 1.778 177.675 175.900 -0.005 0.000 1.269 36 Y CA 0.594 58.689 58.100 -0.007 0.000 1.585 36 Y CB 0.154 38.610 38.460 -0.006 0.000 1.224 36 Y HN 1.245 nan 8.280 nan 0.000 0.554 37 G N 2.177 111.075 108.800 0.164 0.000 2.176 37 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 37 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 37 G C -0.066 174.873 174.900 0.065 0.000 0.979 37 G CA 0.118 45.270 45.100 0.086 0.000 0.641 37 G HN 0.762 nan 8.290 nan 0.000 0.530 38 E N 0.127 120.363 120.200 0.061 0.000 2.413 38 E HA 0.430 4.781 4.350 0.001 0.000 0.263 38 E C 0.103 176.727 176.600 0.040 0.000 1.015 38 E CA -0.265 56.156 56.400 0.035 0.000 0.916 38 E CB 0.513 30.221 29.700 0.014 0.000 0.947 38 E HN 0.438 nan 8.360 nan 0.000 0.440 39 R N 2.598 123.123 120.500 0.042 0.000 2.423 39 R HA 0.304 4.645 4.340 0.001 0.000 0.293 39 R C -1.127 175.206 176.300 0.056 0.000 1.196 39 R CA -0.499 55.632 56.100 0.052 0.000 1.262 39 R CB 1.131 31.468 30.300 0.062 0.000 1.116 39 R HN 0.339 nan 8.270 nan 0.000 0.566 40 V N 3.840 123.784 119.914 0.051 0.000 2.715 40 V HA 0.530 4.650 4.120 0.001 0.000 0.310 40 V C 0.111 176.252 176.094 0.078 0.000 1.054 40 V CA -0.847 61.488 62.300 0.059 0.000 0.928 40 V CB 2.591 34.434 31.823 0.033 0.000 1.007 40 V HN 0.540 nan 8.190 nan 0.000 0.437 41 I N 3.126 123.766 120.570 0.116 0.000 2.418 41 I HA 0.418 4.588 4.170 0.001 0.000 0.287 41 I C -0.187 176.057 176.117 0.212 0.000 1.008 41 I CA -0.653 60.728 61.300 0.136 0.000 1.104 41 I CB 1.780 39.844 38.000 0.107 0.000 1.264 41 I HN 0.505 nan 8.210 nan 0.000 0.438 42 K N 5.690 126.199 120.400 0.182 0.000 2.262 42 K HA 0.275 4.595 4.320 0.001 0.000 0.282 42 K C -1.357 175.420 176.600 0.295 0.000 1.066 42 K CA -0.339 56.070 56.287 0.203 0.000 0.901 42 K CB 1.282 33.849 32.500 0.112 0.000 1.089 42 K HN 0.435 nan 8.250 nan 0.000 0.476 43 W N 3.040 124.425 121.300 0.141 0.000 2.830 43 W HA 0.138 4.799 4.660 0.001 0.000 0.335 43 W C -0.703 175.884 176.519 0.113 0.000 1.043 43 W CA -0.447 56.946 57.345 0.080 0.000 1.239 43 W CB 0.941 30.374 29.460 -0.046 0.000 1.378 43 W HN 0.726 nan 8.180 nan 0.000 0.456 44 E N 4.012 123.962 120.200 -0.418 0.000 2.297 44 E HA -0.228 4.122 4.350 0.001 0.000 0.228 44 E C 1.185 177.707 176.600 -0.129 0.000 1.213 44 E CA 1.288 57.441 56.400 -0.413 0.000 0.712 44 E CB -1.127 28.130 29.700 -0.738 0.000 1.202 44 E HN 1.157 nan 8.360 nan 0.000 0.376 45 G N -0.175 108.592 108.800 -0.055 0.000 2.184 45 G HA2 -0.349 3.611 3.960 0.001 0.000 0.264 45 G HA3 -0.349 3.611 3.960 0.001 0.000 0.264 45 G C 0.031 174.938 174.900 0.011 0.000 0.975 45 G CA 0.926 46.016 45.100 -0.018 0.000 0.642 45 G HN 0.427 nan 8.290 nan 0.000 0.536 46 E N -0.259 119.979 120.200 0.063 0.000 2.336 46 E HA 0.537 4.887 4.350 0.001 0.000 0.267 46 E C -0.636 175.961 176.600 -0.005 0.000 0.906 46 E CA -0.828 55.567 56.400 -0.008 0.000 0.781 46 E CB 1.619 31.275 29.700 -0.072 0.000 1.261 46 E HN 0.373 nan 8.360 nan 0.000 0.436 47 E N 1.135 121.232 120.200 -0.171 0.000 2.175 47 E HA 0.292 4.642 4.350 0.001 0.000 0.278 47 E C -1.302 175.076 176.600 -0.369 0.000 0.969 47 E CA -0.397 55.928 56.400 -0.125 0.000 0.796 47 E CB 1.039 30.684 29.700 -0.091 0.000 1.104 47 E HN 0.319 nan 8.360 nan 0.000 0.395 48 Y N 1.370 121.648 120.300 -0.037 0.000 2.328 48 Y HA 0.312 4.862 4.550 0.001 0.000 0.336 48 Y C 0.088 175.978 175.900 -0.017 0.000 0.960 48 Y CA -0.876 57.183 58.100 -0.068 0.000 1.134 48 Y CB 1.348 39.739 38.460 -0.114 0.000 1.166 48 Y HN 0.209 nan 8.280 nan 0.000 0.464 49 R N 3.829 124.383 120.500 0.090 0.000 2.221 49 R HA 0.393 4.733 4.340 0.001 0.000 0.327 49 R C -0.663 175.758 176.300 0.202 0.000 1.033 49 R CA -0.799 55.360 56.100 0.099 0.000 0.887 49 R CB 0.937 31.233 30.300 -0.008 0.000 1.057 49 R HN 0.528 nan 8.270 nan 0.000 0.455 50 I N 2.860 123.532 120.570 0.170 0.000 2.683 50 I HA -0.143 4.027 4.170 0.001 0.000 0.286 50 I C 0.363 176.623 176.117 0.238 0.000 1.175 50 I CA 0.070 61.472 61.300 0.170 0.000 1.429 50 I CB 0.014 38.081 38.000 0.113 0.000 1.371 50 I HN 0.540 nan 8.210 nan 0.000 0.569 51 W N 7.653 128.897 121.300 -0.094 0.000 2.357 51 W HA 0.174 4.834 4.660 0.000 0.000 0.317 51 W C 0.306 176.687 176.519 -0.230 0.000 1.101 51 W CA -0.889 56.223 57.345 -0.389 0.000 1.380 51 W CB 0.213 29.314 29.460 -0.599 0.000 1.266 51 W HN 0.460 nan 8.180 nan 0.000 0.419 52 N N 8.038 126.871 118.700 0.222 0.000 2.401 52 N HA 0.079 4.819 4.740 0.001 0.000 0.255 52 N C -1.234 174.262 175.510 -0.024 0.000 1.110 52 N CA -1.575 51.526 53.050 0.084 0.000 0.949 52 N CB 1.468 40.025 38.487 0.117 0.000 1.110 52 N HN 0.211 nan 8.380 nan 0.000 0.490 53 P HA -0.125 nan 4.420 nan 0.000 0.225 53 P C 0.756 177.911 177.300 -0.242 0.000 1.148 53 P CA 0.874 63.673 63.100 -0.501 0.000 0.779 53 P CB 0.335 31.346 31.700 -1.148 0.000 0.780 54 N N 0.395 119.075 118.700 -0.033 0.000 2.446 54 N HA -0.043 4.697 4.740 0.001 0.000 0.179 54 N C 1.433 176.978 175.510 0.058 0.000 1.054 54 N CA 0.325 53.418 53.050 0.071 0.000 0.905 54 N CB 0.123 38.669 38.487 0.099 0.000 0.973 54 N HN 0.114 nan 8.380 nan 0.000 0.448 55 R N -0.448 120.090 120.500 0.064 0.000 2.437 55 R HA 0.197 4.538 4.340 0.001 0.000 0.257 55 R C -0.319 176.065 176.300 0.141 0.000 0.927 55 R CA -0.084 56.075 56.100 0.100 0.000 1.078 55 R CB 0.770 31.138 30.300 0.113 0.000 1.161 55 R HN -0.057 nan 8.270 nan 0.000 0.529 56 S N 0.317 116.088 115.700 0.119 0.000 2.720 56 S HA 0.242 4.713 4.470 0.001 0.000 0.278 56 S C 0.319 174.945 174.600 0.043 0.000 1.172 56 S CA -0.750 57.560 58.200 0.184 0.000 1.019 56 S CB 1.236 64.694 63.200 0.430 0.000 1.049 56 S HN 0.064 nan 8.310 nan 0.000 0.483 57 K N 3.513 123.973 120.400 0.100 0.000 2.209 57 K HA 0.035 4.355 4.320 0.001 0.000 0.204 57 K C 1.487 178.057 176.600 -0.050 0.000 1.048 57 K CA 1.146 57.461 56.287 0.047 0.000 0.940 57 K CB -0.144 32.455 32.500 0.165 0.000 0.729 57 K HN 0.606 nan 8.250 nan 0.000 0.451 58 L N -0.054 121.140 121.223 -0.048 0.000 2.109 58 L HA -0.062 4.279 4.340 0.001 0.000 0.207 58 L C 2.516 179.005 176.870 -0.634 0.000 1.086 58 L CA 1.084 55.782 54.840 -0.235 0.000 0.760 58 L CB -0.697 41.286 42.059 -0.126 0.000 0.910 58 L HN 0.315 nan 8.230 nan 0.000 0.437 59 G N -0.241 108.081 108.800 -0.796 0.000 2.418 59 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 59 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 59 G C 1.781 176.118 174.900 -0.939 0.000 1.158 59 G CA 0.790 44.978 45.100 -1.518 0.000 0.771 59 G HN 0.444 nan 8.290 nan 0.000 0.545 60 A N 1.227 123.649 122.820 -0.663 0.000 1.902 60 A HA 0.260 4.580 4.320 0.001 0.000 0.217 60 A C 2.825 180.188 177.584 -0.369 0.000 1.181 60 A CA 2.278 53.935 52.037 -0.634 0.000 0.623 60 A CB -0.822 17.977 19.000 -0.335 0.000 0.818 60 A HN 0.765 nan 8.150 nan 0.000 0.443 61 A N -0.000 122.632 122.820 -0.313 0.000 1.877 61 A HA -0.099 4.221 4.320 0.001 0.000 0.216 61 A C 2.131 179.551 177.584 -0.274 0.000 1.186 61 A CA 1.566 53.467 52.037 -0.228 0.000 0.620 61 A CB -0.636 18.246 19.000 -0.196 0.000 0.822 61 A HN 0.500 nan 8.150 nan 0.000 0.443 62 I N -0.739 119.559 120.570 -0.454 0.000 2.226 62 I HA -0.301 3.870 4.170 0.001 0.000 0.245 62 I C 2.625 178.564 176.117 -0.298 0.000 1.100 62 I CA 1.576 62.626 61.300 -0.416 0.000 1.374 62 I CB -0.321 37.235 38.000 -0.739 0.000 1.057 62 I HN 0.347 nan 8.210 nan 0.000 0.413 63 M N 0.010 119.393 119.600 -0.363 0.000 2.374 63 M HA -0.127 4.353 4.480 0.001 0.000 0.264 63 M C 0.995 177.244 176.300 -0.085 0.000 1.067 63 M CA 1.197 56.362 55.300 -0.225 0.000 1.103 63 M CB -0.404 32.017 32.600 -0.299 0.000 1.402 63 M HN 0.181 nan 8.290 nan 0.000 0.444 64 N N 0.271 118.928 118.700 -0.072 0.000 2.370 64 N HA 0.117 4.857 4.740 0.001 0.000 0.198 64 N C 0.767 176.251 175.510 -0.042 0.000 1.156 64 N CA 0.658 53.700 53.050 -0.014 0.000 0.839 64 N CB 0.311 38.805 38.487 0.012 0.000 0.989 64 N HN 0.496 nan 8.380 nan 0.000 0.468 65 G N 0.383 109.148 108.800 -0.057 0.000 2.132 65 G HA2 -0.259 3.701 3.960 0.001 0.000 0.228 65 G HA3 -0.259 3.701 3.960 0.001 0.000 0.228 65 G C -0.067 174.825 174.900 -0.014 0.000 1.000 65 G CA -0.202 44.871 45.100 -0.044 0.000 0.693 65 G HN 0.342 nan 8.290 nan 0.000 0.515 66 L N 0.172 121.393 121.223 -0.004 0.000 2.615 66 L HA 0.360 4.700 4.340 0.001 0.000 0.284 66 L C 1.465 178.457 176.870 0.204 0.000 1.237 66 L CA 1.423 56.293 54.840 0.051 0.000 0.905 66 L CB 0.367 42.425 42.059 -0.002 0.000 1.149 66 L HN 0.283 nan 8.230 nan 0.000 0.499 67 K N 2.777 123.279 120.400 0.170 0.000 2.276 67 K HA 0.206 4.526 4.320 0.001 0.000 0.198 67 K C -0.145 176.642 176.600 0.310 0.000 1.052 67 K CA 0.321 56.742 56.287 0.223 0.000 0.984 67 K CB 0.261 32.820 32.500 0.098 0.000 0.836 67 K HN 0.620 nan 8.250 nan 0.000 0.490 68 N N 0.746 119.534 118.700 0.146 0.000 2.443 68 N HA 0.157 4.897 4.740 0.001 0.000 0.269 68 N C -1.730 173.690 175.510 -0.151 0.000 0.985 68 N CA -0.290 52.764 53.050 0.007 0.000 0.921 68 N CB 1.367 39.850 38.487 -0.007 0.000 1.195 68 N HN -0.068 nan 8.380 nan 0.000 0.492 69 F N 5.323 124.874 119.950 -0.665 0.000 2.676 69 F HA 0.399 4.926 4.527 0.000 0.000 0.371 69 F C -1.756 173.682 175.800 -0.604 0.000 1.141 69 F CA -2.261 55.246 58.000 -0.821 0.000 1.133 69 F CB 1.361 39.377 39.000 -1.640 0.000 1.376 69 F HN 0.315 nan 8.300 nan 0.000 0.491 70 P HA -0.016 nan 4.420 nan 0.000 0.230 70 P C 0.437 177.355 177.300 -0.637 0.000 1.158 70 P CA 0.873 63.553 63.100 -0.701 0.000 0.769 70 P CB 0.418 31.685 31.700 -0.722 0.000 0.807 71 I N 0.958 120.920 120.570 -1.013 0.000 2.363 71 I HA 0.098 4.268 4.170 0.001 0.000 0.292 71 I C 0.734 176.480 176.117 -0.619 0.000 1.075 71 I CA 0.211 61.043 61.300 -0.781 0.000 1.333 71 I CB 0.093 37.565 38.000 -0.881 0.000 1.415 71 I HN -0.127 nan 8.210 nan 0.000 0.502 72 K N 6.730 126.948 120.400 -0.303 0.000 2.433 72 K HA 0.541 4.861 4.320 0.001 0.000 0.252 72 K C -2.677 173.877 176.600 -0.077 0.000 1.015 72 K CA -1.984 54.213 56.287 -0.150 0.000 0.860 72 K CB 1.392 33.825 32.500 -0.112 0.000 1.359 72 K HN 0.106 nan 8.250 nan 0.000 0.452 73 P HA -0.048 nan 4.420 nan 0.000 0.262 73 P C 0.432 177.730 177.300 -0.004 0.000 1.182 73 P CA 1.240 64.332 63.100 -0.013 0.000 0.761 73 P CB 0.373 32.082 31.700 0.015 0.000 0.795 74 G N 1.564 110.364 108.800 -0.000 0.000 2.199 74 G HA2 -0.218 3.742 3.960 0.001 0.000 0.254 74 G HA3 -0.218 3.742 3.960 0.001 0.000 0.254 74 G C 0.260 175.176 174.900 0.026 0.000 0.982 74 G CA -0.150 44.964 45.100 0.022 0.000 0.632 74 G HN 0.466 nan 8.290 nan 0.000 0.529 75 K N 1.207 121.610 120.400 0.005 0.000 2.168 75 K HA 0.539 4.859 4.320 0.001 0.000 0.258 75 K C 0.727 177.356 176.600 0.047 0.000 1.010 75 K CA 0.398 56.697 56.287 0.020 0.000 0.929 75 K CB 1.248 33.736 32.500 -0.021 0.000 0.998 75 K HN 0.633 nan 8.250 nan 0.000 0.479 76 S N -0.398 115.359 115.700 0.096 0.000 2.489 76 S HA 0.559 5.029 4.470 0.001 0.000 0.291 76 S C -0.199 174.504 174.600 0.172 0.000 1.151 76 S CA -0.873 57.430 58.200 0.172 0.000 1.082 76 S CB 1.185 64.532 63.200 0.245 0.000 1.019 76 S HN 0.200 nan 8.310 nan 0.000 0.492 77 V N 3.518 123.558 119.914 0.211 0.000 2.577 77 V HA 0.457 4.577 4.120 0.001 0.000 0.303 77 V C -0.802 175.475 176.094 0.304 0.000 1.042 77 V CA -0.812 61.608 62.300 0.200 0.000 0.872 77 V CB 1.562 33.464 31.823 0.132 0.000 0.998 77 V HN 0.910 nan 8.190 nan 0.000 0.423 78 L N 5.426 126.797 121.223 0.247 0.000 2.257 78 L HA 0.477 4.817 4.340 0.001 0.000 0.290 78 L C -1.008 176.012 176.870 0.250 0.000 1.044 78 L CA 0.006 54.977 54.840 0.217 0.000 0.810 78 L CB 0.418 42.526 42.059 0.082 0.000 1.193 78 L HN 0.701 nan 8.230 nan 0.000 0.425 79 Y N 6.307 126.670 120.300 0.105 0.000 2.478 79 Y HA 0.478 5.028 4.550 0.000 0.000 0.329 79 Y C -0.798 175.111 175.900 0.014 0.000 0.967 79 Y CA -1.184 56.980 58.100 0.107 0.000 1.255 79 Y CB 0.913 39.461 38.460 0.147 0.000 1.103 79 Y HN 0.517 nan 8.280 nan 0.000 0.497 80 L N 6.266 127.644 121.223 0.258 0.000 2.278 80 L HA 0.425 4.766 4.340 0.001 0.000 0.287 80 L C 0.821 177.778 176.870 0.145 0.000 1.072 80 L CA -0.062 54.854 54.840 0.126 0.000 0.819 80 L CB 0.855 42.950 42.059 0.060 0.000 1.176 80 L HN 1.028 nan 8.230 nan 0.000 0.435 81 G N 3.028 111.890 108.800 0.104 0.000 2.207 81 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 81 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 81 G C 0.581 175.527 174.900 0.076 0.000 1.053 81 G CA 0.162 45.314 45.100 0.086 0.000 0.764 81 G HN 0.749 nan 8.290 nan 0.000 0.495 82 I N -0.338 120.126 120.570 -0.177 0.000 2.423 82 I HA -0.013 4.158 4.170 0.001 0.000 0.254 82 I C 2.543 178.459 176.117 -0.335 0.000 1.151 82 I CA 2.143 63.041 61.300 -0.670 0.000 1.421 82 I CB 0.028 37.606 38.000 -0.703 0.000 1.079 82 I HN 0.458 nan 8.210 nan 0.000 0.431 83 A N -0.552 122.169 122.820 -0.164 0.000 2.067 83 A HA -0.033 4.287 4.320 0.001 0.000 0.217 83 A C 1.554 179.124 177.584 -0.023 0.000 1.156 83 A CA 0.633 52.608 52.037 -0.103 0.000 0.683 83 A CB -0.413 18.523 19.000 -0.106 0.000 0.808 83 A HN 0.420 nan 8.150 nan 0.000 0.455 84 S N -0.154 115.569 115.700 0.039 0.000 2.516 84 S HA 0.443 4.913 4.470 0.001 0.000 0.282 84 S C 1.011 175.692 174.600 0.134 0.000 1.286 84 S CA 0.536 58.793 58.200 0.095 0.000 1.066 84 S CB -0.600 62.682 63.200 0.138 0.000 0.884 84 S HN 1.910 nan 8.310 nan 0.000 0.491 85 G N 4.026 112.890 108.800 0.107 0.000 2.601 85 G HA2 -0.279 3.681 3.960 0.001 0.000 0.261 85 G HA3 -0.279 3.681 3.960 0.001 0.000 0.261 85 G C 0.629 175.597 174.900 0.113 0.000 1.289 85 G CA 0.439 45.613 45.100 0.123 0.000 0.920 85 G HN 1.589 nan 8.290 nan 0.000 0.571 86 T N -3.464 111.182 114.554 0.152 0.000 3.069 86 T HA 0.324 4.674 4.350 0.001 0.000 0.252 86 T C 2.063 176.867 174.700 0.174 0.000 1.053 86 T CA 1.451 63.624 62.100 0.122 0.000 0.964 86 T CB 0.091 69.055 68.868 0.159 0.000 1.005 86 T HN 0.757 nan 8.240 nan 0.000 0.532 87 T N 2.432 117.150 114.554 0.273 0.000 2.699 87 T HA -0.067 4.283 4.350 0.001 0.000 0.268 87 T C 2.425 177.274 174.700 0.247 0.000 1.036 87 T CA 1.505 63.809 62.100 0.340 0.000 1.147 87 T CB -0.754 68.392 68.868 0.463 0.000 0.862 87 T HN 0.629 nan 8.240 nan 0.000 0.446 88 A N 2.037 124.970 122.820 0.188 0.000 1.908 88 A HA -0.166 4.154 4.320 0.001 0.000 0.218 88 A C 2.618 180.159 177.584 -0.073 0.000 1.181 88 A CA 2.441 54.508 52.037 0.050 0.000 0.627 88 A CB -1.044 17.851 19.000 -0.174 0.000 0.818 88 A HN 0.647 nan 8.150 nan 0.000 0.445 89 S N -0.833 114.762 115.700 -0.175 0.000 2.368 89 S HA -0.236 4.234 4.470 0.001 0.000 0.225 89 S C 1.885 176.224 174.600 -0.435 0.000 1.030 89 S CA 1.399 59.407 58.200 -0.321 0.000 0.999 89 S CB -0.898 62.059 63.200 -0.404 0.000 0.844 89 S HN 0.701 nan 8.310 nan 0.000 0.459 90 H N 0.734 119.577 119.070 -0.378 0.000 2.395 90 H HA 0.144 4.700 4.556 0.000 0.000 0.299 90 H C 2.427 177.498 175.328 -0.428 0.000 1.070 90 H CA 1.431 57.097 56.048 -0.636 0.000 1.356 90 H CB -0.460 28.448 29.762 -1.423 0.000 1.401 90 H HN 0.320 nan 8.280 nan 0.000 0.524 91 V N 0.569 120.412 119.914 -0.118 0.000 2.407 91 V HA -0.224 3.897 4.120 0.001 0.000 0.248 91 V C 2.746 178.784 176.094 -0.093 0.000 1.055 91 V CA 1.827 64.105 62.300 -0.037 0.000 1.049 91 V CB -0.524 31.356 31.823 0.094 0.000 0.662 91 V HN 0.388 nan 8.190 nan 0.000 0.455 92 S N -0.243 115.373 115.700 -0.140 0.000 2.368 92 S HA -0.234 4.236 4.470 0.001 0.000 0.225 92 S C 1.780 176.215 174.600 -0.275 0.000 1.030 92 S CA 1.833 59.907 58.200 -0.211 0.000 0.999 92 S CB -0.412 62.645 63.200 -0.238 0.000 0.844 92 S HN 0.636 nan 8.310 nan 0.000 0.459 93 D N 1.217 121.457 120.400 -0.266 0.000 2.104 93 D HA -0.055 4.585 4.640 0.001 0.000 0.194 93 D C 1.905 178.107 176.300 -0.163 0.000 0.994 93 D CA 1.314 55.166 54.000 -0.247 0.000 0.830 93 D CB -0.402 40.271 40.800 -0.212 0.000 0.959 93 D HN 0.482 nan 8.370 nan 0.000 0.452 94 I N 0.312 120.818 120.570 -0.107 0.000 2.163 94 I HA -0.211 3.959 4.170 0.001 0.000 0.240 94 I C 2.471 178.548 176.117 -0.066 0.000 1.081 94 I CA 0.576 61.857 61.300 -0.032 0.000 1.353 94 I CB -0.208 37.812 38.000 0.033 0.000 1.054 94 I HN -0.128 nan 8.210 nan 0.000 0.407 95 V N 0.716 120.569 119.914 -0.101 0.000 2.407 95 V HA -0.095 4.026 4.120 0.001 0.000 0.248 95 V C 1.331 177.357 176.094 -0.113 0.000 1.055 95 V CA 1.312 63.554 62.300 -0.096 0.000 1.049 95 V CB -1.602 30.165 31.823 -0.094 0.000 0.662 95 V HN 0.752 nan 8.190 nan 0.000 0.455 96 G N -1.558 107.114 108.800 -0.213 0.000 2.796 96 G HA2 -0.295 3.665 3.960 0.001 0.000 0.226 96 G HA3 -0.295 3.665 3.960 0.001 0.000 0.226 96 G C 0.040 174.790 174.900 -0.249 0.000 1.381 96 G CA 0.176 45.095 45.100 -0.300 0.000 0.867 96 G HN 0.349 nan 8.290 nan 0.000 0.552 97 W N -0.174 121.112 121.300 -0.024 0.000 2.465 97 W HA 0.161 4.821 4.660 0.000 0.000 0.268 97 W C 2.537 179.045 176.519 -0.018 0.000 1.242 97 W CA 0.803 58.132 57.345 -0.028 0.000 1.248 97 W CB 0.100 29.545 29.460 -0.024 0.000 1.118 97 W HN 0.664 nan 8.180 nan 0.000 0.587 98 E N -0.222 120.090 120.200 0.186 0.000 2.435 98 E HA 0.053 4.403 4.350 0.001 0.000 0.195 98 E C 1.425 178.076 176.600 0.084 0.000 1.029 98 E CA 0.231 56.705 56.400 0.123 0.000 0.865 98 E CB 0.013 29.770 29.700 0.095 0.000 0.833 98 E HN 0.168 nan 8.360 nan 0.000 0.510 99 G N 0.909 109.742 108.800 0.055 0.000 2.753 99 G HA2 0.521 4.481 3.960 0.001 0.000 0.285 99 G HA3 0.521 4.481 3.960 0.001 0.000 0.285 99 G C -0.889 174.016 174.900 0.008 0.000 1.344 99 G CA -0.412 44.706 45.100 0.031 0.000 1.050 99 G HN -0.073 nan 8.290 nan 0.000 0.532 100 K N -1.053 119.334 120.400 -0.021 0.000 2.562 100 K HA 0.529 4.850 4.320 0.001 0.000 0.267 100 K C -1.773 174.690 176.600 -0.229 0.000 0.938 100 K CA -0.659 55.529 56.287 -0.164 0.000 0.840 100 K CB 2.103 34.484 32.500 -0.198 0.000 1.390 100 K HN 0.358 nan 8.250 nan 0.000 0.428 101 I N 3.768 124.106 120.570 -0.387 0.000 2.447 101 I HA 0.357 4.528 4.170 0.001 0.000 0.287 101 I C -1.160 174.691 176.117 -0.443 0.000 1.023 101 I CA -0.687 60.473 61.300 -0.232 0.000 1.083 101 I CB 1.230 39.188 38.000 -0.070 0.000 1.245 101 I HN 0.417 nan 8.210 nan 0.000 0.434 102 F N 4.290 124.250 119.950 0.017 0.000 2.334 102 F HA 0.537 5.064 4.527 0.000 0.000 0.367 102 F C 0.956 176.723 175.800 -0.055 0.000 1.115 102 F CA -0.721 57.255 58.000 -0.040 0.000 1.116 102 F CB 1.443 40.402 39.000 -0.069 0.000 1.230 102 F HN 0.405 nan 8.300 nan 0.000 0.484 103 G N 4.912 113.705 108.800 -0.012 0.000 2.319 103 G HA2 0.583 4.544 3.960 0.001 0.000 0.308 103 G HA3 0.583 4.544 3.960 0.001 0.000 0.308 103 G C -0.652 174.173 174.900 -0.125 0.000 1.117 103 G CA -0.474 44.569 45.100 -0.095 0.000 0.903 103 G HN 0.409 nan 8.290 nan 0.000 0.436 104 I N 2.101 122.594 120.570 -0.128 0.000 2.354 104 I HA 0.479 4.649 4.170 0.001 0.000 0.292 104 I C -0.414 175.636 176.117 -0.111 0.000 0.989 104 I CA -0.651 60.539 61.300 -0.183 0.000 1.188 104 I CB 1.559 39.387 38.000 -0.287 0.000 1.342 104 I HN 0.334 nan 8.210 nan 0.000 0.457 105 E N 4.666 124.799 120.200 -0.113 0.000 2.356 105 E HA 0.252 4.602 4.350 0.001 0.000 0.275 105 E C -0.073 176.484 176.600 -0.073 0.000 0.904 105 E CA -0.483 55.842 56.400 -0.125 0.000 0.757 105 E CB 2.475 32.054 29.700 -0.202 0.000 1.232 105 E HN 0.481 nan 8.360 nan 0.000 0.442 106 F N -0.264 119.677 119.950 -0.015 0.000 2.698 106 F HA 0.273 4.800 4.527 0.001 0.000 0.295 106 F C 0.842 176.644 175.800 0.003 0.000 1.124 106 F CA -0.381 57.621 58.000 0.003 0.000 1.426 106 F CB 0.384 39.395 39.000 0.018 0.000 1.120 106 F HN 0.138 nan 8.300 nan 0.000 0.583 107 S N 1.760 117.149 115.700 -0.519 0.000 2.429 107 S HA 0.399 4.870 4.470 0.001 0.000 0.302 107 S C -1.744 172.763 174.600 -0.154 0.000 1.115 107 S CA -1.472 56.557 58.200 -0.286 0.000 1.095 107 S CB 1.076 63.993 63.200 -0.471 0.000 0.987 107 S HN -0.120 nan 8.310 nan 0.000 0.474 108 P HA -0.053 nan 4.420 nan 0.000 0.218 108 P C 1.464 178.729 177.300 -0.059 0.000 1.148 108 P CA 0.571 63.645 63.100 -0.044 0.000 0.822 108 P CB 0.174 31.869 31.700 -0.009 0.000 0.784 109 R N -0.052 120.413 120.500 -0.060 0.000 2.075 109 R HA -0.072 4.269 4.340 0.001 0.000 0.232 109 R C 1.891 178.143 176.300 -0.081 0.000 1.126 109 R CA 1.456 57.523 56.100 -0.056 0.000 0.963 109 R CB -1.514 28.762 30.300 -0.040 0.000 0.858 109 R HN -0.011 nan 8.270 nan 0.000 0.435 110 V N 0.663 120.500 119.914 -0.128 0.000 2.343 110 V HA -0.204 3.916 4.120 0.001 0.000 0.247 110 V C 2.291 178.312 176.094 -0.123 0.000 1.051 110 V CA 1.733 63.947 62.300 -0.143 0.000 1.036 110 V CB -0.425 31.260 31.823 -0.231 0.000 0.654 110 V HN 0.292 nan 8.190 nan 0.000 0.451 111 L N -0.534 120.615 121.223 -0.122 0.000 2.093 111 L HA -0.158 4.182 4.340 0.001 0.000 0.208 111 L C 2.731 179.555 176.870 -0.077 0.000 1.085 111 L CA 1.613 56.392 54.840 -0.102 0.000 0.755 111 L CB -0.545 41.459 42.059 -0.091 0.000 0.904 111 L HN 0.254 nan 8.230 nan 0.000 0.435 112 R N 0.522 120.984 120.500 -0.064 0.000 2.081 112 R HA -0.174 4.167 4.340 0.001 0.000 0.235 112 R C 1.950 178.221 176.300 -0.049 0.000 1.131 112 R CA 1.471 57.541 56.100 -0.049 0.000 0.960 112 R CB -0.004 30.273 30.300 -0.038 0.000 0.856 112 R HN 0.411 nan 8.270 nan 0.000 0.436 113 E N 0.093 120.261 120.200 -0.053 0.000 2.418 113 E HA -0.152 4.199 4.350 0.001 0.000 0.197 113 E C 1.530 178.098 176.600 -0.054 0.000 1.026 113 E CA 0.351 56.722 56.400 -0.047 0.000 0.862 113 E CB 0.110 29.784 29.700 -0.044 0.000 0.799 113 E HN 0.196 nan 8.360 nan 0.000 0.518 114 L N 0.147 121.330 121.223 -0.067 0.000 2.418 114 L HA -0.037 4.304 4.340 0.001 0.000 0.218 114 L C 1.828 178.655 176.870 -0.073 0.000 1.125 114 L CA 0.660 55.453 54.840 -0.077 0.000 0.835 114 L CB 0.225 42.225 42.059 -0.098 0.000 0.953 114 L HN -0.093 nan 8.230 nan 0.000 0.454 115 V N 1.737 121.614 119.914 -0.062 0.000 2.250 115 V HA -0.230 3.890 4.120 0.001 0.000 0.250 115 V C -0.183 175.878 176.094 -0.056 0.000 1.060 115 V CA 2.460 64.726 62.300 -0.056 0.000 1.030 115 V CB -2.082 29.714 31.823 -0.046 0.000 0.643 115 V HN 0.444 nan 8.190 nan 0.000 0.445 116 P HA -0.124 nan 4.420 nan 0.000 0.222 116 P C 1.586 178.847 177.300 -0.065 0.000 1.147 116 P CA 1.428 64.494 63.100 -0.057 0.000 0.790 116 P CB -0.016 31.654 31.700 -0.051 0.000 0.780 117 I N -0.478 120.050 120.570 -0.069 0.000 2.703 117 I HA -0.052 4.118 4.170 0.001 0.000 0.259 117 I C 2.210 178.272 176.117 -0.092 0.000 1.151 117 I CA 1.096 62.347 61.300 -0.081 0.000 1.470 117 I CB -0.824 37.127 38.000 -0.083 0.000 1.112 117 I HN -0.072 nan 8.210 nan 0.000 0.437 118 V N -1.369 118.493 119.914 -0.086 0.000 3.528 118 V HA 0.142 4.262 4.120 0.001 0.000 0.294 118 V C 1.907 177.966 176.094 -0.059 0.000 1.404 118 V CA 0.320 62.569 62.300 -0.086 0.000 1.065 118 V CB -0.446 31.315 31.823 -0.103 0.000 0.904 118 V HN 0.406 nan 8.190 nan 0.000 0.435 119 E N 1.661 121.830 120.200 -0.051 0.000 2.130 119 E HA -0.306 4.044 4.350 0.001 0.000 0.196 119 E C 1.748 178.340 176.600 -0.013 0.000 0.998 119 E CA 2.207 58.586 56.400 -0.035 0.000 0.806 119 E CB -0.365 29.312 29.700 -0.038 0.000 0.738 119 E HN 0.759 nan 8.360 nan 0.000 0.459 120 E N 0.423 120.618 120.200 -0.008 0.000 2.318 120 E HA 0.047 4.397 4.350 0.001 0.000 0.193 120 E C 0.498 177.161 176.600 0.106 0.000 0.998 120 E CA -0.107 56.314 56.400 0.035 0.000 0.859 120 E CB 0.220 29.933 29.700 0.020 0.000 0.812 120 E HN 0.165 nan 8.360 nan 0.000 0.492 121 R N 2.008 122.528 120.500 0.034 0.000 3.268 121 R HA 0.160 4.500 4.340 0.001 0.000 0.217 121 R C 0.673 177.012 176.300 0.065 0.000 1.568 121 R CA -0.228 55.877 56.100 0.008 0.000 1.322 121 R CB 0.197 30.428 30.300 -0.115 0.000 1.280 121 R HN -0.080 nan 8.270 nan 0.000 0.667 122 R N 1.177 121.828 120.500 0.252 0.000 2.328 122 R HA -0.095 4.246 4.340 0.001 0.000 0.207 122 R C 0.912 177.310 176.300 0.164 0.000 1.056 122 R CA 0.652 56.867 56.100 0.192 0.000 1.016 122 R CB -0.309 30.092 30.300 0.168 0.000 0.872 122 R HN 0.534 nan 8.270 nan 0.000 0.471 123 N N 0.466 119.257 118.700 0.152 0.000 2.398 123 N HA -0.015 4.725 4.740 0.001 0.000 0.188 123 N C 0.225 175.652 175.510 -0.137 0.000 1.122 123 N CA 0.194 53.251 53.050 0.011 0.000 0.866 123 N CB 0.135 38.589 38.487 -0.054 0.000 0.970 123 N HN 0.165 nan 8.380 nan 0.000 0.462 124 I N 0.786 121.279 120.570 -0.128 0.000 2.378 124 I HA 0.264 4.435 4.170 0.001 0.000 0.291 124 I C -0.779 175.233 176.117 -0.175 0.000 0.992 124 I CA -1.099 60.094 61.300 -0.179 0.000 1.154 124 I CB 2.289 40.199 38.000 -0.151 0.000 1.315 124 I HN -0.263 nan 8.210 nan 0.000 0.448 125 V N 8.105 127.877 119.914 -0.238 0.000 2.304 125 V HA 0.302 4.422 4.120 0.001 0.000 0.278 125 V C -2.375 173.662 176.094 -0.095 0.000 1.018 125 V CA -1.754 60.453 62.300 -0.154 0.000 0.814 125 V CB 1.113 32.831 31.823 -0.174 0.000 1.021 125 V HN 0.554 nan 8.190 nan 0.000 0.440 126 P HA 0.442 nan 4.420 nan 0.000 0.276 126 P C -0.649 176.617 177.300 -0.056 0.000 1.243 126 P CA 0.090 63.139 63.100 -0.084 0.000 0.768 126 P CB 0.679 32.326 31.700 -0.088 0.000 0.856 127 I N 3.305 123.831 120.570 -0.074 0.000 2.533 127 I HA 0.276 4.447 4.170 0.001 0.000 0.290 127 I C -0.389 175.666 176.117 -0.103 0.000 1.056 127 I CA -1.197 60.060 61.300 -0.071 0.000 1.057 127 I CB 2.101 40.051 38.000 -0.084 0.000 1.240 127 I HN 0.131 nan 8.210 nan 0.000 0.423 128 L N 5.768 126.959 121.223 -0.053 0.000 2.319 128 L HA 0.793 5.133 4.340 0.001 0.000 0.280 128 L C 0.182 177.047 176.870 -0.008 0.000 1.099 128 L CA 0.733 55.556 54.840 -0.028 0.000 0.828 128 L CB 0.670 42.734 42.059 0.009 0.000 1.150 128 L HN 0.750 nan 8.230 nan 0.000 0.442 129 G N 3.208 112.015 108.800 0.011 0.000 2.579 129 G HA2 0.224 4.184 3.960 0.001 0.000 0.292 129 G HA3 0.224 4.184 3.960 0.001 0.000 0.292 129 G C -2.079 172.935 174.900 0.190 0.000 1.484 129 G CA -0.691 44.470 45.100 0.102 0.000 0.813 129 G HN 0.468 nan 8.290 nan 0.000 0.515 130 D N 0.999 121.570 120.400 0.286 0.000 2.396 130 D HA 0.469 5.109 4.640 0.001 0.000 0.225 130 D C 1.415 177.895 176.300 0.301 0.000 1.121 130 D CA 0.168 54.308 54.000 0.232 0.000 0.853 130 D CB 1.551 42.437 40.800 0.143 0.000 1.043 130 D HN 0.494 nan 8.370 nan 0.000 0.500 131 A N 2.946 125.919 122.820 0.256 0.000 2.131 131 A HA -0.180 4.141 4.320 0.001 0.000 0.220 131 A C 1.947 179.644 177.584 0.187 0.000 1.158 131 A CA 2.021 54.221 52.037 0.271 0.000 0.665 131 A CB -0.567 18.540 19.000 0.180 0.000 0.795 131 A HN 0.647 nan 8.150 nan 0.000 0.460 132 T N -3.045 111.578 114.554 0.115 0.000 3.085 132 T HA 0.102 4.452 4.350 0.001 0.000 0.263 132 T C 0.746 175.467 174.700 0.035 0.000 1.127 132 T CA 0.890 63.023 62.100 0.054 0.000 1.103 132 T CB -0.178 68.700 68.868 0.017 0.000 0.921 132 T HN 0.448 nan 8.240 nan 0.000 0.510 133 K N 1.940 122.374 120.400 0.056 0.000 2.877 133 K HA 0.269 4.589 4.320 0.001 0.000 0.176 133 K C -2.177 174.358 176.600 -0.109 0.000 1.075 133 K CA -2.003 54.279 56.287 -0.008 0.000 0.939 133 K CB 1.697 34.202 32.500 0.009 0.000 1.237 133 K HN 0.083 nan 8.250 nan 0.000 0.607 134 P HA -0.284 nan 4.420 nan 0.000 0.217 134 P C 1.000 177.940 177.300 -0.600 0.000 1.148 134 P CA 1.443 64.272 63.100 -0.452 0.000 0.828 134 P CB 0.337 32.007 31.700 -0.050 0.000 0.783 135 E N 1.384 121.388 120.200 -0.326 0.000 2.209 135 E HA -0.215 4.135 4.350 0.001 0.000 0.196 135 E C 1.531 178.010 176.600 -0.202 0.000 0.993 135 E CA 1.189 57.439 56.400 -0.251 0.000 0.819 135 E CB -1.037 28.567 29.700 -0.160 0.000 0.745 135 E HN 0.405 nan 8.360 nan 0.000 0.477 136 E N 0.273 120.349 120.200 -0.206 0.000 2.265 136 E HA -0.157 4.193 4.350 0.001 0.000 0.196 136 E C 0.725 177.366 176.600 0.067 0.000 0.996 136 E CA 1.191 57.566 56.400 -0.042 0.000 0.832 136 E CB -0.333 29.398 29.700 0.052 0.000 0.756 136 E HN 0.650 nan 8.360 nan 0.000 0.491 137 Y N -1.640 118.737 120.300 0.128 0.000 2.681 137 Y HA 0.427 4.977 4.550 0.000 0.000 0.267 137 Y C 1.346 177.352 175.900 0.177 0.000 1.166 137 Y CA -0.762 57.409 58.100 0.117 0.000 1.209 137 Y CB -0.070 38.432 38.460 0.070 0.000 1.161 137 Y HN -0.207 nan 8.280 nan 0.000 0.534 138 R N 0.817 121.425 120.500 0.180 0.000 2.193 138 R HA -0.066 4.274 4.340 0.001 0.000 0.229 138 R C 2.036 178.422 176.300 0.144 0.000 1.110 138 R CA 1.146 57.359 56.100 0.188 0.000 0.988 138 R CB -0.116 30.176 30.300 -0.014 0.000 0.871 138 R HN 0.546 nan 8.270 nan 0.000 0.458 139 A N 0.706 123.592 122.820 0.111 0.000 2.119 139 A HA 0.025 4.345 4.320 0.001 0.000 0.216 139 A C 1.966 179.600 177.584 0.084 0.000 1.152 139 A CA 0.698 52.783 52.037 0.080 0.000 0.708 139 A CB -0.043 18.997 19.000 0.065 0.000 0.805 139 A HN 0.141 nan 8.150 nan 0.000 0.460 140 L N -1.022 120.265 121.223 0.107 0.000 2.269 140 L HA 0.134 4.474 4.340 0.001 0.000 0.200 140 L C 0.226 177.078 176.870 -0.029 0.000 1.069 140 L CA 0.120 55.010 54.840 0.084 0.000 0.804 140 L CB -0.365 41.766 42.059 0.118 0.000 0.987 140 L HN 0.009 nan 8.230 nan 0.000 0.468 141 V N 2.665 122.519 119.914 -0.099 0.000 2.461 141 V HA 0.236 4.357 4.120 0.001 0.000 0.275 141 V C -1.799 174.140 176.094 -0.258 0.000 1.047 141 V CA -1.234 60.761 62.300 -0.509 0.000 0.955 141 V CB 0.868 32.315 31.823 -0.627 0.000 0.988 141 V HN 0.081 nan 8.190 nan 0.000 0.471 142 P HA 0.338 nan 4.420 nan 0.000 0.297 142 P C -0.892 176.421 177.300 0.022 0.000 1.307 142 P CA -0.859 62.175 63.100 -0.110 0.000 0.773 142 P CB 1.015 32.651 31.700 -0.107 0.000 1.265 143 K N 0.060 120.503 120.400 0.073 0.000 2.401 143 K HA 0.275 4.595 4.320 0.001 0.000 0.278 143 K C 0.237 176.896 176.600 0.099 0.000 1.018 143 K CA -0.069 56.286 56.287 0.114 0.000 0.981 143 K CB 0.174 32.720 32.500 0.077 0.000 0.933 143 K HN 0.345 nan 8.250 nan 0.000 0.477 144 V N -1.260 118.734 119.914 0.133 0.000 3.103 144 V HA 0.373 4.493 4.120 0.001 0.000 0.318 144 V C 0.533 176.712 176.094 0.140 0.000 1.114 144 V CA -0.706 61.676 62.300 0.138 0.000 1.020 144 V CB 1.848 33.760 31.823 0.149 0.000 1.085 144 V HN 0.569 nan 8.190 nan 0.000 0.446 145 D N 0.397 120.878 120.400 0.136 0.000 2.240 145 D HA 0.181 4.821 4.640 0.001 0.000 0.206 145 D C 0.336 176.729 176.300 0.154 0.000 0.963 145 D CA 1.250 55.329 54.000 0.132 0.000 0.863 145 D CB 1.022 41.886 40.800 0.105 0.000 0.973 145 D HN 0.419 nan 8.370 nan 0.000 0.501 146 V N 1.073 121.070 119.914 0.139 0.000 2.932 146 V HA 0.378 4.498 4.120 0.001 0.000 0.307 146 V C -0.610 175.570 176.094 0.144 0.000 1.147 146 V CA -0.789 61.591 62.300 0.133 0.000 0.951 146 V CB 3.131 34.981 31.823 0.044 0.000 1.031 146 V HN -0.130 nan 8.190 nan 0.000 0.426 147 I N 3.990 124.650 120.570 0.149 0.000 2.389 147 I HA 0.474 4.645 4.170 0.001 0.000 0.288 147 I C -1.376 174.828 176.117 0.144 0.000 0.999 147 I CA -0.418 60.971 61.300 0.149 0.000 1.129 147 I CB 1.762 39.856 38.000 0.156 0.000 1.288 147 I HN 0.567 nan 8.210 nan 0.000 0.444 148 F N 7.043 126.957 119.950 -0.060 0.000 2.444 148 F HA 0.514 5.042 4.527 0.001 0.000 0.342 148 F C -0.368 175.368 175.800 -0.106 0.000 1.121 148 F CA -0.707 57.192 58.000 -0.169 0.000 0.997 148 F CB 1.279 40.020 39.000 -0.431 0.000 1.130 148 F HN 0.447 nan 8.300 nan 0.000 0.454 149 E N 4.495 124.219 120.200 -0.793 0.000 2.234 149 E HA 0.259 4.610 4.350 0.001 0.000 0.266 149 E C -2.015 174.180 176.600 -0.675 0.000 0.877 149 E CA -0.562 55.493 56.400 -0.575 0.000 0.758 149 E CB 1.368 30.951 29.700 -0.196 0.000 1.170 149 E HN 0.592 nan 8.360 nan 0.000 0.415 150 D N 4.589 124.729 120.400 -0.432 0.000 2.405 150 D HA 0.244 4.884 4.640 0.001 0.000 0.264 150 D C -1.776 174.514 176.300 -0.017 0.000 1.240 150 D CA -0.313 53.579 54.000 -0.179 0.000 0.893 150 D CB 0.973 41.720 40.800 -0.090 0.000 1.198 150 D HN 0.149 nan 8.370 nan 0.000 0.514 151 V N 2.076 121.993 119.914 0.004 0.000 2.419 151 V HA 0.562 4.683 4.120 0.001 0.000 0.287 151 V C 0.581 176.710 176.094 0.059 0.000 1.017 151 V CA -1.019 61.314 62.300 0.054 0.000 0.844 151 V CB 1.433 33.287 31.823 0.051 0.000 1.011 151 V HN 0.567 nan 8.190 nan 0.000 0.429 152 A N 5.149 128.017 122.820 0.080 0.000 3.048 152 A HA 0.475 4.796 4.320 0.001 0.000 0.264 152 A C 0.318 177.932 177.584 0.049 0.000 1.796 152 A CA 0.056 52.133 52.037 0.068 0.000 1.445 152 A CB -0.354 18.699 19.000 0.089 0.000 1.074 152 A HN 0.808 nan 8.150 nan 0.000 0.621 153 Q N 0.451 120.270 119.800 0.033 0.000 2.413 153 Q HA 0.297 4.637 4.340 0.001 0.000 0.276 153 Q C -2.046 173.957 176.000 0.005 0.000 1.099 153 Q CA -2.134 53.678 55.803 0.015 0.000 0.814 153 Q CB 2.282 31.026 28.738 0.010 0.000 1.379 153 Q HN 0.181 nan 8.270 nan 0.000 0.436 154 P HA -0.173 nan 4.420 nan 0.000 0.216 154 P C 0.836 178.130 177.300 -0.010 0.000 1.150 154 P CA 1.522 64.617 63.100 -0.009 0.000 0.843 154 P CB 0.125 31.817 31.700 -0.013 0.000 0.787 155 T N -3.436 111.112 114.554 -0.010 0.000 3.244 155 T HA 0.061 4.411 4.350 0.001 0.000 0.254 155 T C 1.489 176.184 174.700 -0.008 0.000 1.024 155 T CA -0.403 61.689 62.100 -0.012 0.000 0.920 155 T CB -0.856 68.003 68.868 -0.015 0.000 1.042 155 T HN 0.284 nan 8.240 nan 0.000 0.572 156 Q N 0.940 120.738 119.800 -0.004 0.000 2.181 156 Q HA -0.101 4.240 4.340 0.001 0.000 0.205 156 Q C 2.313 178.306 176.000 -0.011 0.000 0.980 156 Q CA 1.595 57.397 55.803 -0.001 0.000 0.862 156 Q CB -0.730 28.011 28.738 0.005 0.000 0.905 156 Q HN 0.609 nan 8.270 nan 0.000 0.429 157 A N 1.977 124.782 122.820 -0.025 0.000 1.898 157 A HA -0.172 4.149 4.320 0.001 0.000 0.216 157 A C 2.141 179.719 177.584 -0.009 0.000 1.181 157 A CA 1.511 53.529 52.037 -0.032 0.000 0.620 157 A CB -0.510 18.458 19.000 -0.054 0.000 0.819 157 A HN 0.410 nan 8.150 nan 0.000 0.442 158 K N -0.134 120.254 120.400 -0.020 0.000 2.097 158 K HA -0.073 4.248 4.320 0.001 0.000 0.206 158 K C 1.770 178.351 176.600 -0.031 0.000 1.049 158 K CA 1.425 57.691 56.287 -0.036 0.000 0.933 158 K CB -0.318 32.162 32.500 -0.034 0.000 0.717 158 K HN 0.490 nan 8.250 nan 0.000 0.442 159 I N 1.126 121.694 120.570 -0.005 0.000 2.226 159 I HA -0.287 3.883 4.170 0.001 0.000 0.245 159 I C 2.347 178.486 176.117 0.036 0.000 1.100 159 I CA 0.662 61.974 61.300 0.020 0.000 1.374 159 I CB -0.245 37.777 38.000 0.035 0.000 1.057 159 I HN 0.241 nan 8.210 nan 0.000 0.413 160 L N 1.000 122.247 121.223 0.041 0.000 2.017 160 L HA -0.183 4.157 4.340 0.001 0.000 0.208 160 L C 2.309 179.250 176.870 0.118 0.000 1.073 160 L CA 1.864 56.759 54.840 0.092 0.000 0.745 160 L CB -0.440 41.664 42.059 0.076 0.000 0.894 160 L HN 0.108 nan 8.230 nan 0.000 0.432 161 I N -0.371 120.202 120.570 0.005 0.000 2.179 161 I HA -0.295 3.875 4.170 0.001 0.000 0.242 161 I C 2.046 177.921 176.117 -0.404 0.000 1.088 161 I CA 1.473 62.547 61.300 -0.377 0.000 1.357 161 I CB -0.575 37.152 38.000 -0.456 0.000 1.051 161 I HN 0.291 nan 8.210 nan 0.000 0.409 162 D N 0.677 120.958 120.400 -0.197 0.000 2.117 162 D HA -0.158 4.482 4.640 0.001 0.000 0.197 162 D C 1.917 178.179 176.300 -0.063 0.000 0.987 162 D CA 1.091 55.007 54.000 -0.140 0.000 0.829 162 D CB -0.484 40.268 40.800 -0.080 0.000 0.961 162 D HN 0.346 nan 8.370 nan 0.000 0.460 163 N N 0.436 119.161 118.700 0.041 0.000 2.188 163 N HA -0.078 4.663 4.740 0.001 0.000 0.184 163 N C 1.737 177.368 175.510 0.202 0.000 1.018 163 N CA 0.929 54.095 53.050 0.193 0.000 0.858 163 N CB 0.108 38.749 38.487 0.257 0.000 0.989 163 N HN 0.080 nan 8.380 nan 0.000 0.426 164 A N 1.148 124.048 122.820 0.134 0.000 1.930 164 A HA -0.147 4.173 4.320 0.001 0.000 0.217 164 A C 2.109 179.767 177.584 0.124 0.000 1.175 164 A CA 1.341 53.498 52.037 0.201 0.000 0.627 164 A CB -0.376 18.826 19.000 0.336 0.000 0.815 164 A HN 0.206 nan 8.150 nan 0.000 0.443 165 E N -0.126 120.062 120.200 -0.019 0.000 2.150 165 E HA -0.100 4.251 4.350 0.001 0.000 0.193 165 E C 1.694 178.252 176.600 -0.071 0.000 0.985 165 E CA 1.569 57.977 56.400 0.012 0.000 0.814 165 E CB -0.210 29.449 29.700 -0.068 0.000 0.752 165 E HN 0.282 nan 8.360 nan 0.000 0.466 166 V N -0.672 119.137 119.914 -0.176 0.000 2.599 166 V HA -0.101 4.019 4.120 0.001 0.000 0.245 166 V C 1.303 177.075 176.094 -0.536 0.000 1.046 166 V CA 1.569 63.603 62.300 -0.443 0.000 1.065 166 V CB -0.361 31.008 31.823 -0.756 0.000 0.703 166 V HN 0.312 nan 8.190 nan 0.000 0.464 167 Y N -1.757 118.556 120.300 0.023 0.000 2.483 167 Y HA 0.421 4.971 4.550 0.000 0.000 0.258 167 Y C 0.679 176.615 175.900 0.060 0.000 1.083 167 Y CA -0.805 57.314 58.100 0.033 0.000 1.283 167 Y CB 0.510 38.997 38.460 0.045 0.000 1.178 167 Y HN 0.109 nan 8.280 nan 0.000 0.515 168 L N 2.528 123.889 121.223 0.231 0.000 2.360 168 L HA 0.220 4.560 4.340 0.001 0.000 0.276 168 L C -0.004 176.948 176.870 0.136 0.000 1.121 168 L CA -0.495 54.466 54.840 0.203 0.000 0.845 168 L CB 0.396 42.611 42.059 0.260 0.000 1.143 168 L HN -0.000 nan 8.230 nan 0.000 0.452 169 K N 4.196 124.665 120.400 0.115 0.000 2.319 169 K HA 0.151 4.472 4.320 0.001 0.000 0.265 169 K C 0.012 176.642 176.600 0.049 0.000 1.000 169 K CA -0.408 55.923 56.287 0.072 0.000 0.943 169 K CB 0.394 32.936 32.500 0.071 0.000 0.950 169 K HN 0.538 nan 8.250 nan 0.000 0.485 170 R N 0.536 121.046 120.500 0.017 0.000 2.522 170 R HA -0.013 4.327 4.340 0.001 0.000 0.284 170 R C 0.665 176.953 176.300 -0.021 0.000 1.032 170 R CA 1.297 57.388 56.100 -0.016 0.000 1.049 170 R CB -0.063 30.221 30.300 -0.027 0.000 0.956 170 R HN 0.883 nan 8.270 nan 0.000 0.422 171 G N 2.407 111.170 108.800 -0.061 0.000 2.225 171 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 171 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 171 G C 0.395 175.192 174.900 -0.171 0.000 0.988 171 G CA -0.030 45.007 45.100 -0.104 0.000 0.625 171 G HN 0.988 nan 8.290 nan 0.000 0.527 172 G N -0.842 107.918 108.800 -0.066 0.000 2.634 172 G HA2 0.532 4.492 3.960 0.001 0.000 0.255 172 G HA3 0.532 4.492 3.960 0.001 0.000 0.255 172 G C -0.422 174.405 174.900 -0.122 0.000 1.205 172 G CA -0.280 44.829 45.100 0.015 0.000 0.884 172 G HN 0.354 nan 8.290 nan 0.000 0.549 173 Y N -1.328 119.013 120.300 0.070 0.000 2.549 173 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 173 Y C 0.791 176.698 175.900 0.012 0.000 1.053 173 Y CA -0.348 57.771 58.100 0.033 0.000 1.105 173 Y CB 2.422 40.870 38.460 -0.020 0.000 1.258 173 Y HN 0.740 nan 8.280 nan 0.000 0.478 174 G N 1.450 110.298 108.800 0.079 0.000 2.482 174 G HA2 0.707 4.668 3.960 0.001 0.000 0.317 174 G HA3 0.707 4.668 3.960 0.001 0.000 0.317 174 G C -1.450 173.453 174.900 0.005 0.000 1.241 174 G CA -1.000 44.078 45.100 -0.038 0.000 0.967 174 G HN 0.441 nan 8.290 nan 0.000 0.482 175 M N 2.184 121.833 119.600 0.081 0.000 2.213 175 M HA 0.447 4.927 4.480 0.001 0.000 0.286 175 M C -1.305 175.112 176.300 0.195 0.000 1.008 175 M CA -0.491 54.915 55.300 0.178 0.000 0.937 175 M CB 2.757 35.515 32.600 0.264 0.000 1.600 175 M HN 0.452 nan 8.290 nan 0.000 0.450 176 I N 2.318 122.984 120.570 0.159 0.000 2.499 176 I HA 0.760 4.930 4.170 0.001 0.000 0.288 176 I C -0.970 175.260 176.117 0.189 0.000 1.048 176 I CA -0.475 60.876 61.300 0.084 0.000 1.062 176 I CB 1.565 39.572 38.000 0.012 0.000 1.238 176 I HN 0.846 nan 8.210 nan 0.000 0.426 177 A N 7.603 130.505 122.820 0.136 0.000 2.252 177 A HA 0.644 4.965 4.320 0.001 0.000 0.309 177 A C -0.919 176.779 177.584 0.191 0.000 1.285 177 A CA -0.385 51.775 52.037 0.205 0.000 0.900 177 A CB 0.679 19.824 19.000 0.241 0.000 1.157 177 A HN 0.473 nan 8.150 nan 0.000 0.536 178 V N 3.690 123.745 119.914 0.235 0.000 2.370 178 V HA 0.305 4.425 4.120 0.001 0.000 0.283 178 V C 0.328 176.510 176.094 0.147 0.000 1.023 178 V CA -0.652 61.782 62.300 0.224 0.000 0.857 178 V CB 1.456 33.498 31.823 0.366 0.000 0.985 178 V HN 0.885 nan 8.190 nan 0.000 0.443 179 K N 3.150 123.504 120.400 -0.077 0.000 2.267 179 K HA 0.228 4.549 4.320 0.001 0.000 0.282 179 K C 1.429 177.957 176.600 -0.120 0.000 1.078 179 K CA 0.175 56.184 56.287 -0.465 0.000 0.903 179 K CB 1.004 33.240 32.500 -0.441 0.000 1.111 179 K HN 0.838 nan 8.250 nan 0.000 0.475 180 S N 4.713 120.378 115.700 -0.060 0.000 2.383 180 S HA -0.193 4.277 4.470 0.001 0.000 0.229 180 S C 1.454 175.981 174.600 -0.122 0.000 1.030 180 S CA 0.898 59.002 58.200 -0.160 0.000 1.002 180 S CB -0.170 62.745 63.200 -0.474 0.000 0.829 180 S HN 0.754 nan 8.310 nan 0.000 0.467 181 R N 1.386 121.828 120.500 -0.097 0.000 2.316 181 R HA 0.065 4.405 4.340 0.001 0.000 0.202 181 R C 2.307 178.586 176.300 -0.035 0.000 1.029 181 R CA 0.997 57.063 56.100 -0.057 0.000 1.018 181 R CB -0.360 29.923 30.300 -0.028 0.000 0.888 181 R HN 0.764 nan 8.270 nan 0.000 0.471 182 S N -0.602 115.076 115.700 -0.036 0.000 2.558 182 S HA 0.090 4.560 4.470 0.001 0.000 0.217 182 S C 1.621 176.212 174.600 -0.014 0.000 0.975 182 S CA 0.230 58.423 58.200 -0.013 0.000 0.912 182 S CB 0.096 63.297 63.200 0.000 0.000 0.776 182 S HN 0.213 nan 8.310 nan 0.000 0.526 183 I N 0.240 120.795 120.570 -0.026 0.000 3.300 183 I HA 0.305 4.475 4.170 0.001 0.000 0.279 183 I C -0.179 175.918 176.117 -0.033 0.000 1.172 183 I CA 0.218 61.503 61.300 -0.025 0.000 1.431 183 I CB 0.457 38.444 38.000 -0.022 0.000 1.240 183 I HN 0.205 nan 8.210 nan 0.000 0.453 184 D N 0.258 120.629 120.400 -0.048 0.000 2.419 184 D HA 0.116 4.756 4.640 0.001 0.000 0.219 184 D C 0.423 176.692 176.300 -0.053 0.000 1.349 184 D CA -0.069 53.904 54.000 -0.046 0.000 0.964 184 D CB 1.892 42.662 40.800 -0.049 0.000 1.463 184 D HN -0.019 nan 8.370 nan 0.000 0.573 185 V N 1.745 121.637 119.914 -0.037 0.000 3.217 185 V HA 0.048 4.168 4.120 0.001 0.000 0.264 185 V C 1.638 177.713 176.094 -0.033 0.000 1.135 185 V CA 1.765 64.045 62.300 -0.034 0.000 1.142 185 V CB -0.708 31.104 31.823 -0.019 0.000 0.754 185 V HN 0.630 nan 8.190 nan 0.000 0.484 186 T N -2.820 111.715 114.554 -0.032 0.000 3.107 186 T HA 0.268 4.619 4.350 0.001 0.000 0.249 186 T C 0.588 175.268 174.700 -0.034 0.000 1.096 186 T CA -0.008 62.076 62.100 -0.028 0.000 1.012 186 T CB -0.150 68.705 68.868 -0.021 0.000 0.977 186 T HN 0.571 nan 8.240 nan 0.000 0.527 187 K N 1.176 121.547 120.400 -0.049 0.000 2.267 187 K HA 0.434 4.754 4.320 0.001 0.000 0.246 187 K C -0.523 176.030 176.600 -0.078 0.000 0.954 187 K CA -0.778 55.475 56.287 -0.057 0.000 0.824 187 K CB 1.922 34.385 32.500 -0.061 0.000 1.167 187 K HN 0.262 nan 8.250 nan 0.000 0.431 188 E N 2.021 122.179 120.200 -0.071 0.000 2.414 188 E HA -0.039 4.311 4.350 0.001 0.000 0.263 188 E C -1.837 174.669 176.600 -0.157 0.000 1.000 188 E CA -1.461 54.890 56.400 -0.082 0.000 0.914 188 E CB 0.425 30.096 29.700 -0.049 0.000 0.948 188 E HN 0.255 nan 8.360 nan 0.000 0.444 189 P HA -0.234 nan 4.420 nan 0.000 0.216 189 P C 1.063 178.010 177.300 -0.588 0.000 1.154 189 P CA 1.250 64.066 63.100 -0.474 0.000 0.865 189 P CB 0.275 31.787 31.700 -0.314 0.000 0.789 190 E N -0.489 119.606 120.200 -0.176 0.000 2.153 190 E HA -0.212 4.139 4.350 0.001 0.000 0.194 190 E C 2.068 178.680 176.600 0.020 0.000 0.988 190 E CA 1.382 57.802 56.400 0.034 0.000 0.811 190 E CB -0.534 29.214 29.700 0.080 0.000 0.746 190 E HN 0.300 nan 8.360 nan 0.000 0.466 191 Q N -0.792 118.978 119.800 -0.049 0.000 2.083 191 Q HA -0.081 4.260 4.340 0.001 0.000 0.198 191 Q C 2.226 178.208 176.000 -0.030 0.000 0.969 191 Q CA 1.376 57.169 55.803 -0.018 0.000 0.838 191 Q CB 0.131 28.851 28.738 -0.030 0.000 0.900 191 Q HN 0.208 nan 8.270 nan 0.000 0.436 192 V N 0.487 120.317 119.914 -0.140 0.000 2.343 192 V HA -0.251 3.869 4.120 0.001 0.000 0.247 192 V C 1.873 177.982 176.094 0.025 0.000 1.051 192 V CA 1.798 64.019 62.300 -0.132 0.000 1.036 192 V CB -0.641 31.015 31.823 -0.279 0.000 0.654 192 V HN 0.341 nan 8.190 nan 0.000 0.451 193 F N -0.048 119.980 119.950 0.130 0.000 2.171 193 F HA -0.181 4.347 4.527 0.001 0.000 0.300 193 F C 2.712 178.664 175.800 0.253 0.000 1.090 193 F CA 1.575 59.736 58.000 0.268 0.000 1.293 193 F CB -0.249 38.900 39.000 0.248 0.000 1.013 193 F HN 0.006 nan 8.300 nan 0.000 0.486 194 R N 0.972 121.662 120.500 0.317 0.000 2.075 194 R HA -0.149 4.191 4.340 0.001 0.000 0.232 194 R C 1.896 178.284 176.300 0.148 0.000 1.126 194 R CA 1.627 57.855 56.100 0.215 0.000 0.963 194 R CB -0.191 30.193 30.300 0.139 0.000 0.858 194 R HN 0.299 nan 8.270 nan 0.000 0.435 195 E N -0.405 119.858 120.200 0.104 0.000 2.106 195 E HA -0.139 4.211 4.350 0.001 0.000 0.192 195 E C 1.972 178.595 176.600 0.037 0.000 0.984 195 E CA 1.321 57.755 56.400 0.056 0.000 0.806 195 E CB 0.107 29.824 29.700 0.028 0.000 0.750 195 E HN 0.147 nan 8.360 nan 0.000 0.458 196 V N 1.521 121.458 119.914 0.039 0.000 2.343 196 V HA -0.277 3.843 4.120 0.001 0.000 0.247 196 V C 2.354 178.355 176.094 -0.156 0.000 1.051 196 V CA 2.057 64.304 62.300 -0.089 0.000 1.036 196 V CB -0.426 31.296 31.823 -0.170 0.000 0.654 196 V HN 0.289 nan 8.190 nan 0.000 0.451 197 E N 0.066 120.247 120.200 -0.031 0.000 2.085 197 E HA -0.254 4.096 4.350 0.001 0.000 0.194 197 E C 2.441 179.079 176.600 0.064 0.000 0.994 197 E CA 1.381 57.817 56.400 0.060 0.000 0.801 197 E CB -0.041 29.828 29.700 0.281 0.000 0.743 197 E HN 0.534 nan 8.360 nan 0.000 0.453 198 R N 0.260 120.799 120.500 0.065 0.000 2.081 198 R HA -0.154 4.186 4.340 0.001 0.000 0.235 198 R C 2.478 178.807 176.300 0.049 0.000 1.131 198 R CA 1.587 57.723 56.100 0.059 0.000 0.960 198 R CB -0.250 30.080 30.300 0.050 0.000 0.856 198 R HN 0.285 nan 8.270 nan 0.000 0.436 199 E N 1.024 121.240 120.200 0.027 0.000 2.051 199 E HA -0.167 4.184 4.350 0.001 0.000 0.192 199 E C 1.932 178.572 176.600 0.066 0.000 0.991 199 E CA 0.946 57.362 56.400 0.027 0.000 0.799 199 E CB 0.031 29.730 29.700 -0.001 0.000 0.748 199 E HN 0.262 nan 8.360 nan 0.000 0.449 200 L N 0.878 122.141 121.223 0.066 0.000 2.093 200 L HA -0.139 4.201 4.340 0.001 0.000 0.208 200 L C 2.723 179.763 176.870 0.283 0.000 1.085 200 L CA 1.242 56.205 54.840 0.204 0.000 0.755 200 L CB -0.481 41.625 42.059 0.078 0.000 0.904 200 L HN 0.244 nan 8.230 nan 0.000 0.435 201 S N -0.820 114.982 115.700 0.170 0.000 2.474 201 S HA -0.161 4.310 4.470 0.001 0.000 0.235 201 S C 1.563 176.232 174.600 0.116 0.000 0.997 201 S CA 0.828 59.121 58.200 0.154 0.000 0.949 201 S CB -0.301 62.965 63.200 0.111 0.000 0.766 201 S HN 0.496 nan 8.310 nan 0.000 0.517 202 E N -0.696 119.567 120.200 0.105 0.000 2.274 202 E HA -0.047 4.303 4.350 0.001 0.000 0.194 202 E C 1.380 178.013 176.600 0.055 0.000 0.996 202 E CA 1.000 57.440 56.400 0.066 0.000 0.840 202 E CB -0.113 29.622 29.700 0.058 0.000 0.772 202 E HN 0.822 nan 8.360 nan 0.000 0.491 203 Y N -0.921 119.320 120.300 -0.098 0.000 2.581 203 Y HA 0.186 4.737 4.550 0.001 0.000 0.271 203 Y C 0.129 175.801 175.900 -0.379 0.000 1.100 203 Y CA -0.057 57.858 58.100 -0.308 0.000 1.281 203 Y CB 0.756 38.901 38.460 -0.525 0.000 1.237 203 Y HN -0.213 nan 8.280 nan 0.000 0.514 204 F N 0.687 120.709 119.950 0.120 0.000 2.618 204 F HA 0.359 4.886 4.527 0.000 0.000 0.332 204 F C -0.104 175.709 175.800 0.022 0.000 1.061 204 F CA -1.290 56.739 58.000 0.048 0.000 0.974 204 F CB 0.904 39.977 39.000 0.122 0.000 1.310 204 F HN -0.318 nan 8.300 nan 0.000 0.491 205 E N 1.121 121.464 120.200 0.238 0.000 2.167 205 E HA 0.378 4.729 4.350 0.001 0.000 0.284 205 E C -1.428 175.268 176.600 0.160 0.000 1.016 205 E CA -0.444 56.040 56.400 0.140 0.000 0.817 205 E CB 1.312 31.060 29.700 0.079 0.000 1.080 205 E HN 0.404 nan 8.360 nan 0.000 0.397 206 V N 7.304 127.309 119.914 0.153 0.000 2.427 206 V HA 0.019 4.140 4.120 0.001 0.000 0.268 206 V C 1.247 177.420 176.094 0.131 0.000 1.046 206 V CA -0.257 62.137 62.300 0.155 0.000 0.970 206 V CB 0.801 32.737 31.823 0.188 0.000 1.001 206 V HN 0.782 nan 8.190 nan 0.000 0.476 207 I N 2.873 123.521 120.570 0.130 0.000 2.585 207 I HA 0.219 4.389 4.170 0.001 0.000 0.254 207 I C 0.951 177.119 176.117 0.086 0.000 1.129 207 I CA 1.019 62.389 61.300 0.118 0.000 1.455 207 I CB -0.157 37.938 38.000 0.159 0.000 1.111 207 I HN 0.736 nan 8.210 nan 0.000 0.433 208 E N 0.395 120.640 120.200 0.074 0.000 2.390 208 E HA 0.436 4.786 4.350 0.001 0.000 0.280 208 E C -0.920 175.641 176.600 -0.065 0.000 0.992 208 E CA -0.684 55.724 56.400 0.012 0.000 0.790 208 E CB 2.601 32.307 29.700 0.010 0.000 1.248 208 E HN 0.015 nan 8.360 nan 0.000 0.447 209 R N 3.562 123.957 120.500 -0.176 0.000 2.538 209 R HA 0.569 4.910 4.340 0.001 0.000 0.292 209 R C -2.120 173.966 176.300 -0.357 0.000 1.008 209 R CA -0.709 55.115 56.100 -0.461 0.000 0.896 209 R CB 1.209 31.204 30.300 -0.508 0.000 1.187 209 R HN 0.411 nan 8.270 nan 0.000 0.440 210 L N 3.624 124.602 121.223 -0.407 0.000 2.464 210 L HA 0.438 4.779 4.340 0.001 0.000 0.266 210 L C -1.227 175.476 176.870 -0.278 0.000 0.965 210 L CA -0.516 54.167 54.840 -0.262 0.000 0.833 210 L CB 1.990 43.950 42.059 -0.163 0.000 1.296 210 L HN 0.668 nan 8.230 nan 0.000 0.405 211 N N 4.019 122.599 118.700 -0.201 0.000 2.525 211 N HA 0.228 4.968 4.740 0.001 0.000 0.271 211 N C 0.236 175.713 175.510 -0.056 0.000 1.194 211 N CA -0.063 52.901 53.050 -0.142 0.000 0.964 211 N CB 1.105 39.558 38.487 -0.056 0.000 1.126 211 N HN 0.804 nan 8.380 nan 0.000 0.452 212 L N 1.458 122.684 121.223 0.004 0.000 2.628 212 L HA 0.135 4.475 4.340 0.001 0.000 0.229 212 L C 0.685 177.603 176.870 0.081 0.000 1.137 212 L CA -0.139 54.738 54.840 0.061 0.000 0.909 212 L CB -0.283 41.817 42.059 0.069 0.000 1.137 212 L HN 0.571 nan 8.230 nan 0.000 0.470 213 E N 1.579 121.793 120.200 0.023 0.000 2.398 213 E HA 0.039 4.389 4.350 0.001 0.000 0.263 213 E C -1.816 174.677 176.600 -0.178 0.000 1.046 213 E CA -1.411 54.958 56.400 -0.052 0.000 0.908 213 E CB 0.465 30.148 29.700 -0.028 0.000 0.963 213 E HN -0.042 nan 8.360 nan 0.000 0.431 214 P HA -0.071 nan 4.420 nan 0.000 0.255 214 P C 0.365 177.469 177.300 -0.327 0.000 1.248 214 P CA 0.584 63.477 63.100 -0.344 0.000 0.807 214 P CB -0.016 31.462 31.700 -0.370 0.000 1.150 215 Y N 0.413 120.685 120.300 -0.046 0.000 2.224 215 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 215 Y C 1.406 177.262 175.900 -0.074 0.000 1.146 215 Y CA 0.685 58.750 58.100 -0.058 0.000 1.182 215 Y CB -0.203 38.210 38.460 -0.078 0.000 0.983 215 Y HN -0.032 nan 8.280 nan 0.000 0.524 216 E N 0.148 120.371 120.200 0.038 0.000 2.369 216 E HA 0.326 4.677 4.350 0.001 0.000 0.270 216 E C -0.900 175.721 176.600 0.034 0.000 0.909 216 E CA -0.900 55.458 56.400 -0.070 0.000 0.775 216 E CB 1.958 31.475 29.700 -0.304 0.000 1.270 216 E HN -0.115 nan 8.360 nan 0.000 0.445 217 K N 1.582 122.048 120.400 0.111 0.000 2.206 217 K HA 0.252 4.572 4.320 0.001 0.000 0.264 217 K C -0.745 176.050 176.600 0.326 0.000 0.967 217 K CA -0.528 55.859 56.287 0.167 0.000 0.844 217 K CB 0.823 33.391 32.500 0.114 0.000 1.099 217 K HN 0.402 nan 8.250 nan 0.000 0.441 218 D N 1.676 122.241 120.400 0.277 0.000 2.689 218 D HA -0.192 4.449 4.640 0.001 0.000 0.237 218 D C -0.609 175.963 176.300 0.454 0.000 1.148 218 D CA 1.218 55.407 54.000 0.315 0.000 0.656 218 D CB -1.091 39.792 40.800 0.139 0.000 1.050 218 D HN 0.547 nan 8.370 nan 0.000 0.426 219 H N -0.837 118.429 119.070 0.327 0.000 2.690 219 H HA 0.797 5.353 4.556 0.001 0.000 0.368 219 H C -0.076 175.243 175.328 -0.015 0.000 1.150 219 H CA -0.145 56.058 56.048 0.258 0.000 1.174 219 H CB 1.967 31.817 29.762 0.146 0.000 1.684 219 H HN 0.174 nan 8.280 nan 0.000 0.538 220 A N 2.223 124.946 122.820 -0.162 0.000 2.486 220 A HA 0.572 4.892 4.320 0.001 0.000 0.300 220 A C -1.724 175.708 177.584 -0.254 0.000 1.048 220 A CA -0.615 51.096 52.037 -0.545 0.000 0.696 220 A CB 1.241 19.327 19.000 -1.525 0.000 1.278 220 A HN 0.525 nan 8.150 nan 0.000 0.405 221 L N 1.662 122.729 121.223 -0.260 0.000 2.307 221 L HA 0.830 5.171 4.340 0.001 0.000 0.284 221 L C -1.618 175.126 176.870 -0.210 0.000 1.023 221 L CA -0.202 54.595 54.840 -0.070 0.000 0.810 221 L CB 0.621 42.672 42.059 -0.013 0.000 1.231 221 L HN 0.542 nan 8.230 nan 0.000 0.423 222 F N 4.280 124.209 119.950 -0.034 0.000 2.469 222 F HA 0.627 5.154 4.527 0.001 0.000 0.332 222 F C -0.154 175.634 175.800 -0.020 0.000 1.103 222 F CA -0.716 57.262 58.000 -0.036 0.000 0.979 222 F CB 1.983 40.959 39.000 -0.041 0.000 1.137 222 F HN 0.081 nan 8.300 nan 0.000 0.463 223 V N 4.240 124.244 119.914 0.150 0.000 2.448 223 V HA 0.720 4.840 4.120 0.001 0.000 0.295 223 V C -0.534 175.625 176.094 0.107 0.000 1.025 223 V CA -0.767 61.597 62.300 0.107 0.000 0.859 223 V CB 1.667 33.536 31.823 0.077 0.000 0.988 223 V HN 0.639 nan 8.190 nan 0.000 0.431 224 V N 2.759 122.692 119.914 0.032 0.000 3.102 224 V HA 0.800 4.920 4.120 0.001 0.000 0.312 224 V C -0.738 175.343 176.094 -0.021 0.000 1.135 224 V CA -1.068 61.198 62.300 -0.057 0.000 1.022 224 V CB 2.251 33.807 31.823 -0.444 0.000 1.056 224 V HN 0.869 nan 8.190 nan 0.000 0.436 225 R N 1.228 121.738 120.500 0.017 0.000 2.628 225 R HA 0.496 4.836 4.340 0.001 0.000 0.288 225 R C -0.693 175.698 176.300 0.152 0.000 0.980 225 R CA -0.758 55.264 56.100 -0.130 0.000 0.891 225 R CB 2.011 32.099 30.300 -0.354 0.000 1.188 225 R HN 0.942 nan 8.270 nan 0.000 0.450 226 K N 3.363 123.844 120.400 0.133 0.000 2.150 226 K HA 0.116 4.437 4.320 0.001 0.000 0.261 226 K C -0.566 175.988 176.600 -0.077 0.000 1.127 226 K CA -0.135 56.210 56.287 0.097 0.000 0.989 226 K CB 0.288 32.865 32.500 0.128 0.000 1.475 226 K HN 0.579 nan 8.250 nan 0.000 0.391 227 T N 0.000 114.500 114.554 -0.091 0.000 3.816 227 T HA 0.000 4.350 4.350 0.001 0.000 0.228 227 T CA 0.000 62.042 62.100 -0.097 0.000 1.349 227 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 227 T HN 0.000 nan 8.240 nan 0.000 0.658