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 2r90_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 1.058 121.448 120.400 -0.017 0.000 2.429 2 D HA 0.357 4.997 4.640 0.000 0.000 0.255 2 D C -2.192 174.093 176.300 -0.024 0.000 1.257 2 D CA -0.721 53.266 54.000 -0.021 0.000 0.890 2 D CB 1.634 42.421 40.800 -0.021 0.000 1.267 2 D HN 0.194 nan 8.370 nan 0.000 0.521 3 P HA 0.436 nan 4.420 nan 0.000 0.346 3 P C -1.648 175.630 177.300 -0.037 0.000 1.325 3 P CA -0.521 62.562 63.100 -0.027 0.000 0.803 3 P CB 0.164 31.851 31.700 -0.022 0.000 1.856 4 P HA 0.031 nan 4.420 nan 0.000 0.202 4 P C -0.138 177.136 177.300 -0.044 0.000 1.189 4 P CA 1.724 64.794 63.100 -0.049 0.000 0.921 4 P CB -0.511 31.167 31.700 -0.037 0.000 0.756 5 A N -3.827 118.974 122.820 -0.031 0.000 3.095 5 A HA -0.184 4.136 4.320 0.000 0.000 0.248 5 A C 0.693 178.258 177.584 -0.032 0.000 1.369 5 A CA 0.301 52.322 52.037 -0.028 0.000 0.843 5 A CB -2.510 16.473 19.000 -0.029 0.000 1.064 5 A HN 0.360 nan 8.150 nan 0.000 0.636 6 c N -0.401 118.182 118.600 -0.029 0.000 2.705 6 c HA 0.519 5.089 4.570 0.000 0.000 0.382 6 c C 2.097 176.177 174.090 -0.017 0.000 1.322 6 c CA 0.546 56.860 56.329 -0.025 0.000 2.290 6 c CB 0.046 42.556 42.510 0.001 0.000 2.650 6 c HN 1.238 nan 8.230 nan 0.000 0.695 7 G N 1.082 109.869 108.800 -0.022 0.000 2.447 7 G HA2 0.320 4.280 3.960 0.000 0.000 0.269 7 G HA3 0.320 4.280 3.960 0.000 0.000 0.269 7 G C -0.515 174.373 174.900 -0.021 0.000 1.455 7 G CA -0.034 45.047 45.100 -0.031 0.000 1.061 7 G HN 0.738 nan 8.290 nan 0.000 0.545 8 S N -0.381 115.297 115.700 -0.037 0.000 2.669 8 S HA 0.429 4.899 4.470 0.000 0.000 0.315 8 S C -0.142 174.424 174.600 -0.056 0.000 1.106 8 S CA -0.278 57.903 58.200 -0.033 0.000 1.107 8 S CB 0.573 63.753 63.200 -0.032 0.000 0.990 8 S HN 0.385 nan 8.310 nan 0.000 0.471 9 I N 2.962 123.518 120.570 -0.024 0.000 2.428 9 I HA 0.276 4.447 4.170 0.000 0.000 0.289 9 I C -0.085 176.014 176.117 -0.030 0.000 1.019 9 I CA -0.687 60.601 61.300 -0.020 0.000 1.351 9 I CB 1.280 39.335 38.000 0.091 0.000 1.412 9 I HN 0.204 nan 8.210 nan 0.000 0.513 10 V N 8.402 128.252 119.914 -0.106 0.000 2.427 10 V HA 0.175 4.295 4.120 0.000 0.000 0.268 10 V C -1.979 174.193 176.094 0.131 0.000 1.046 10 V CA -1.367 60.907 62.300 -0.043 0.000 0.970 10 V CB 0.478 32.180 31.823 -0.202 0.000 1.001 10 V HN 0.594 nan 8.190 nan 0.000 0.476 11 P HA 0.302 nan 4.420 nan 0.000 0.277 11 P C 0.694 177.900 177.300 -0.157 0.000 1.276 11 P CA -0.414 62.695 63.100 0.015 0.000 0.788 11 P CB 0.876 32.562 31.700 -0.024 0.000 1.114 12 R N 0.418 120.727 120.500 -0.317 0.000 2.064 12 R HA -0.157 4.183 4.340 0.000 0.000 0.228 12 R C 2.315 178.212 176.300 -0.671 0.000 1.144 12 R CA 1.811 57.453 56.100 -0.763 0.000 0.932 12 R CB -0.724 29.274 30.300 -0.503 0.000 0.833 12 R HN 0.465 nan 8.270 nan 0.000 0.429 13 R N 1.136 121.427 120.500 -0.348 0.000 2.159 13 R HA -0.150 4.190 4.340 0.000 0.000 0.237 13 R C 1.820 178.010 176.300 -0.182 0.000 1.131 13 R CA 1.809 57.764 56.100 -0.242 0.000 0.982 13 R CB -0.581 29.635 30.300 -0.141 0.000 0.868 13 R HN 0.373 nan 8.270 nan 0.000 0.453 14 E N 1.053 121.168 120.200 -0.141 0.000 2.204 14 E HA -0.151 4.199 4.350 0.000 0.000 0.195 14 E C 0.456 177.118 176.600 0.104 0.000 0.990 14 E CA 1.237 57.633 56.400 -0.007 0.000 0.821 14 E CB 0.052 29.783 29.700 0.052 0.000 0.750 14 E HN 0.765 nan 8.360 nan 0.000 0.477 15 W N -0.351 120.995 121.300 0.076 0.000 2.771 15 W HA 0.400 5.060 4.660 0.000 0.000 0.412 15 W C -0.600 175.949 176.519 0.050 0.000 0.965 15 W CA -0.622 56.775 57.345 0.088 0.000 2.045 15 W CB -0.199 29.356 29.460 0.160 0.000 1.176 15 W HN -0.112 nan 8.180 nan 0.000 0.634 16 R N 0.734 121.193 120.500 -0.069 0.000 3.525 16 R HA -0.186 4.154 4.340 0.000 0.000 0.276 16 R C 0.526 176.753 176.300 -0.122 0.000 1.116 16 R CA 0.898 56.953 56.100 -0.075 0.000 0.745 16 R CB -2.221 28.102 30.300 0.038 0.000 1.185 16 R HN 0.281 nan 8.270 nan 0.000 0.454 17 A N 1.100 123.616 122.820 -0.508 0.000 2.540 17 A HA 0.292 4.612 4.320 0.000 0.000 0.239 17 A C 1.041 178.516 177.584 -0.182 0.000 1.061 17 A CA -0.027 51.731 52.037 -0.464 0.000 0.758 17 A CB 0.282 18.644 19.000 -1.064 0.000 0.991 17 A HN 0.324 nan 8.150 nan 0.000 0.502 18 L N 1.437 122.642 121.223 -0.030 0.000 2.474 18 L HA 0.355 4.695 4.340 0.000 0.000 0.259 18 L C 1.259 178.107 176.870 -0.037 0.000 1.232 18 L CA -0.227 54.603 54.840 -0.016 0.000 0.821 18 L CB 0.205 42.283 42.059 0.032 0.000 1.108 18 L HN 0.812 nan 8.230 nan 0.000 0.495 19 A N 1.431 124.234 122.820 -0.028 0.000 2.548 19 A HA 0.164 4.484 4.320 0.000 0.000 0.247 19 A C 0.438 178.017 177.584 -0.008 0.000 1.067 19 A CA 0.077 52.097 52.037 -0.029 0.000 0.757 19 A CB 0.124 19.112 19.000 -0.019 0.000 0.996 19 A HN 0.639 nan 8.150 nan 0.000 0.504 20 S N 0.804 116.495 115.700 -0.016 0.000 2.579 20 S HA 0.163 4.633 4.470 0.000 0.000 0.275 20 S C 0.773 175.378 174.600 0.007 0.000 1.345 20 S CA -0.102 58.101 58.200 0.004 0.000 1.031 20 S CB 0.246 63.441 63.200 -0.008 0.000 0.892 20 S HN 0.688 nan 8.310 nan 0.000 0.529 21 E N 0.944 121.155 120.200 0.018 0.000 2.641 21 E HA 0.139 4.489 4.350 0.000 0.000 0.224 21 E C -0.330 176.275 176.600 0.008 0.000 0.951 21 E CA -0.059 56.350 56.400 0.015 0.000 1.102 21 E CB 0.407 30.123 29.700 0.027 0.000 1.091 21 E HN 0.585 nan 8.360 nan 0.000 0.507 22 c N 0.937 119.539 118.600 0.004 0.000 2.601 22 c HA 0.353 4.923 4.570 0.000 0.000 0.409 22 c C 1.598 175.684 174.090 -0.008 0.000 1.293 22 c CA -0.264 56.060 56.329 -0.008 0.000 2.101 22 c CB 0.393 42.894 42.510 -0.015 0.000 2.639 22 c HN 0.344 nan 8.230 nan 0.000 0.592 23 R N -0.348 120.146 120.500 -0.011 0.000 2.544 23 R HA 0.120 4.460 4.340 0.000 0.000 0.303 23 R C 0.173 176.470 176.300 -0.005 0.000 0.939 23 R CA -0.125 55.972 56.100 -0.006 0.000 1.102 23 R CB 0.337 30.634 30.300 -0.006 0.000 1.440 23 R HN 0.768 nan 8.270 nan 0.000 0.532 24 E N 1.227 121.420 120.200 -0.012 0.000 2.360 24 E HA 0.113 4.463 4.350 0.000 0.000 0.269 24 E C -0.697 175.906 176.600 0.005 0.000 1.022 24 E CA 0.026 56.420 56.400 -0.010 0.000 0.887 24 E CB 0.778 30.461 29.700 -0.028 0.000 0.990 24 E HN -0.102 nan 8.360 nan 0.000 0.426 25 R N 3.576 124.085 120.500 0.015 0.000 2.437 25 R HA 0.357 4.697 4.340 0.000 0.000 0.310 25 R C -1.007 175.321 176.300 0.047 0.000 0.955 25 R CA -0.504 55.615 56.100 0.032 0.000 0.851 25 R CB 0.716 31.034 30.300 0.030 0.000 1.161 25 R HN 0.496 nan 8.270 nan 0.000 0.446 26 L N 2.691 123.956 121.223 0.070 0.000 2.439 26 L HA 0.273 4.613 4.340 0.000 0.000 0.269 26 L C 0.518 177.438 176.870 0.083 0.000 1.179 26 L CA -0.143 54.753 54.840 0.092 0.000 0.828 26 L CB 1.198 43.338 42.059 0.135 0.000 1.106 26 L HN 0.725 nan 8.230 nan 0.000 0.467 27 T N 1.737 116.338 114.554 0.078 0.000 2.767 27 T HA 0.443 4.793 4.350 0.000 0.000 0.284 27 T C -0.140 174.603 174.700 0.072 0.000 0.973 27 T CA -1.006 61.132 62.100 0.063 0.000 0.996 27 T CB 1.037 69.933 68.868 0.047 0.000 0.927 27 T HN 0.706 nan 8.240 nan 0.000 0.456 28 R N 3.549 124.085 120.500 0.060 0.000 2.674 28 R HA 0.658 4.998 4.340 0.000 0.000 0.266 28 R C -2.288 174.028 176.300 0.028 0.000 1.016 28 R CA -1.653 54.477 56.100 0.050 0.000 1.062 28 R CB -0.089 30.233 30.300 0.037 0.000 1.142 28 R HN 0.523 nan 8.270 nan 0.000 0.517 29 P HA 0.101 nan 4.420 nan 0.000 0.272 29 P C -0.547 176.783 177.300 0.051 0.000 1.223 29 P CA -0.468 62.641 63.100 0.014 0.000 0.784 29 P CB 0.877 32.575 31.700 -0.003 0.000 0.923 30 V N 3.135 123.092 119.914 0.072 0.000 2.539 30 V HA 0.268 4.389 4.120 0.000 0.000 0.292 30 V C 1.977 178.135 176.094 0.108 0.000 1.045 30 V CA -0.341 62.036 62.300 0.129 0.000 0.945 30 V CB 1.260 33.200 31.823 0.196 0.000 0.993 30 V HN 0.655 nan 8.190 nan 0.000 0.464 31 R N 2.217 122.765 120.500 0.080 0.000 2.156 31 R HA 0.142 4.482 4.340 0.000 0.000 0.207 31 R C -0.378 175.803 176.300 -0.198 0.000 1.040 31 R CA 0.551 56.570 56.100 -0.136 0.000 1.013 31 R CB 0.280 30.334 30.300 -0.411 0.000 0.931 31 R HN 0.685 nan 8.270 nan 0.000 0.465 32 Y N -0.616 119.873 120.300 0.316 0.000 2.468 32 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 32 Y C -0.560 175.543 175.900 0.338 0.000 1.021 32 Y CA -1.137 57.175 58.100 0.354 0.000 1.079 32 Y CB 2.225 40.943 38.460 0.430 0.000 1.226 32 Y HN -0.352 nan 8.280 nan 0.000 0.460 33 V N 2.936 123.146 119.914 0.494 0.000 2.577 33 V HA 0.449 4.569 4.120 0.000 0.000 0.303 33 V C -0.916 175.365 176.094 0.313 0.000 1.042 33 V CA -0.946 61.577 62.300 0.372 0.000 0.872 33 V CB 1.708 33.741 31.823 0.351 0.000 0.998 33 V HN 0.527 nan 8.190 nan 0.000 0.423 34 V N 5.220 125.284 119.914 0.249 0.000 2.328 34 V HA 0.360 4.480 4.120 0.000 0.000 0.278 34 V C 0.056 176.245 176.094 0.158 0.000 1.021 34 V CA -0.630 61.782 62.300 0.188 0.000 0.838 34 V CB 1.697 33.659 31.823 0.232 0.000 0.999 34 V HN 0.632 nan 8.190 nan 0.000 0.447 35 V N 5.437 125.449 119.914 0.163 0.000 2.455 35 V HA 0.393 4.513 4.120 0.000 0.000 0.273 35 V C 0.510 176.672 176.094 0.114 0.000 1.045 35 V CA 0.305 62.692 62.300 0.146 0.000 0.976 35 V CB 1.263 33.136 31.823 0.082 0.000 0.993 35 V HN 1.024 nan 8.190 nan 0.000 0.475 36 S N 3.899 119.667 115.700 0.113 0.000 2.751 36 S HA 0.755 5.225 4.470 0.000 0.000 0.310 36 S C -0.675 174.043 174.600 0.197 0.000 1.128 36 S CA -0.839 57.436 58.200 0.124 0.000 0.931 36 S CB 1.801 65.067 63.200 0.109 0.000 1.177 36 S HN 0.991 nan 8.310 nan 0.000 0.530 37 H N -2.511 116.655 119.070 0.161 0.000 2.961 37 H HA 0.504 5.060 4.556 0.000 0.000 0.371 37 H C 0.291 175.720 175.328 0.169 0.000 1.190 37 H CA -0.730 55.422 56.048 0.173 0.000 1.138 37 H CB 1.201 31.123 29.762 0.267 0.000 1.816 37 H HN 0.554 nan 8.280 nan 0.000 0.551 38 T N -0.450 114.202 114.554 0.162 0.000 2.951 38 T HA 0.128 4.478 4.350 0.000 0.000 0.268 38 T C 1.524 176.245 174.700 0.034 0.000 1.073 38 T CA 0.471 62.653 62.100 0.135 0.000 1.134 38 T CB -0.333 68.570 68.868 0.059 0.000 0.884 38 T HN 1.309 nan 8.240 nan 0.000 0.479 39 A N 0.413 123.033 122.820 -0.333 0.000 2.925 39 A HA 0.104 4.424 4.320 0.000 0.000 0.265 39 A C 0.823 178.302 177.584 -0.175 0.000 1.419 39 A CA 0.946 52.752 52.037 -0.386 0.000 0.807 39 A CB -1.980 16.956 19.000 -0.107 0.000 1.043 39 A HN 1.172 nan 8.150 nan 0.000 0.600 40 G N -1.033 107.680 108.800 -0.145 0.000 3.212 40 G HA2 0.761 4.721 3.960 0.000 0.000 0.188 40 G HA3 0.761 4.721 3.960 0.000 0.000 0.188 40 G C 0.115 174.964 174.900 -0.085 0.000 1.254 40 G CA 0.379 45.426 45.100 -0.089 0.000 0.957 40 G HN 1.431 nan 8.290 nan 0.000 0.596 41 S N -0.724 114.967 115.700 -0.016 0.000 2.610 41 S HA 0.507 4.977 4.470 0.000 0.000 0.273 41 S C -0.107 174.599 174.600 0.177 0.000 1.274 41 S CA -0.604 57.663 58.200 0.110 0.000 1.023 41 S CB 0.783 64.027 63.200 0.074 0.000 0.962 41 S HN 0.882 nan 8.310 nan 0.000 0.523 42 H N -1.855 117.161 119.070 -0.091 0.000 2.669 42 H HA 0.829 5.385 4.556 0.000 0.000 0.318 42 H C -0.150 175.148 175.328 -0.050 0.000 1.429 42 H CA -1.414 54.600 56.048 -0.057 0.000 1.460 42 H CB 0.829 30.561 29.762 -0.051 0.000 1.784 42 H HN 0.915 nan 8.280 nan 0.000 0.750 43 c N -0.078 118.490 118.600 -0.054 0.000 3.170 43 c HA 0.373 4.943 4.570 0.000 0.000 0.319 43 c C -0.813 173.239 174.090 -0.064 0.000 1.260 43 c CA -0.757 55.491 56.329 -0.135 0.000 1.374 43 c CB 1.865 44.302 42.510 -0.122 0.000 1.739 43 c HN 1.059 nan 8.230 nan 0.000 0.479 44 D N 0.053 120.412 120.400 -0.068 0.000 2.692 44 D HA 0.288 4.928 4.640 0.000 0.000 0.290 44 D C 0.063 176.361 176.300 -0.002 0.000 1.455 44 D CA 0.247 54.238 54.000 -0.015 0.000 0.796 44 D CB 0.141 40.928 40.800 -0.022 0.000 1.131 44 D HN 1.060 nan 8.370 nan 0.000 0.467 45 T N -4.046 110.506 114.554 -0.003 0.000 2.923 45 T HA 0.458 4.808 4.350 0.000 0.000 0.311 45 T C -2.568 172.157 174.700 0.041 0.000 1.183 45 T CA -1.623 60.486 62.100 0.015 0.000 1.020 45 T CB 2.588 71.456 68.868 0.000 0.000 1.165 45 T HN -0.424 nan 8.240 nan 0.000 0.482 46 P HA -0.043 nan 4.420 nan 0.000 0.217 46 P C 1.519 178.886 177.300 0.112 0.000 1.148 46 P CA 1.547 64.726 63.100 0.133 0.000 0.828 46 P CB -0.087 31.673 31.700 0.099 0.000 0.783 47 A N -0.173 122.681 122.820 0.056 0.000 1.855 47 A HA -0.131 4.189 4.320 0.000 0.000 0.213 47 A C 2.393 179.977 177.584 -0.000 0.000 1.195 47 A CA 2.094 54.153 52.037 0.037 0.000 0.610 47 A CB -1.477 17.537 19.000 0.023 0.000 0.837 47 A HN 0.311 nan 8.150 nan 0.000 0.444 48 S N -0.830 114.854 115.700 -0.027 0.000 2.368 48 S HA -0.181 4.289 4.470 0.000 0.000 0.224 48 S C 1.952 176.479 174.600 -0.121 0.000 1.029 48 S CA 1.364 59.525 58.200 -0.066 0.000 0.988 48 S CB -1.262 61.893 63.200 -0.075 0.000 0.838 48 S HN 0.531 nan 8.310 nan 0.000 0.462 49 c N 2.177 120.693 118.600 -0.141 0.000 2.425 49 c HA 0.214 4.784 4.570 0.000 0.000 0.277 49 c C 3.270 177.031 174.090 -0.548 0.000 1.280 49 c CA 0.615 56.748 56.329 -0.326 0.000 1.744 49 c CB -1.708 40.640 42.510 -0.271 0.000 1.989 49 c HN 0.763 nan 8.230 nan 0.000 0.491 50 A N -0.969 121.688 122.820 -0.273 0.000 2.067 50 A HA -0.154 4.166 4.320 0.000 0.000 0.219 50 A C 2.217 179.729 177.584 -0.121 0.000 1.158 50 A CA 1.207 53.149 52.037 -0.159 0.000 0.661 50 A CB -0.417 18.692 19.000 0.181 0.000 0.801 50 A HN 0.640 nan 8.150 nan 0.000 0.452 51 Q N -0.797 118.934 119.800 -0.115 0.000 2.008 51 Q HA -0.136 4.204 4.340 0.000 0.000 0.196 51 Q C 2.237 178.157 176.000 -0.134 0.000 0.973 51 Q CA 1.182 56.943 55.803 -0.072 0.000 0.826 51 Q CB -0.389 28.316 28.738 -0.056 0.000 0.894 51 Q HN 0.611 nan 8.270 nan 0.000 0.439 52 Q N 0.293 119.975 119.800 -0.197 0.000 2.062 52 Q HA -0.189 4.151 4.340 0.000 0.000 0.209 52 Q C 1.964 177.794 176.000 -0.283 0.000 0.996 52 Q CA 1.929 57.604 55.803 -0.212 0.000 0.859 52 Q CB -0.595 28.002 28.738 -0.235 0.000 0.920 52 Q HN 0.402 nan 8.270 nan 0.000 0.415 53 A N 0.873 123.394 122.820 -0.498 0.000 1.927 53 A HA -0.303 4.017 4.320 0.000 0.000 0.220 53 A C 2.041 179.358 177.584 -0.445 0.000 1.185 53 A CA 2.232 53.847 52.037 -0.703 0.000 0.639 53 A CB -0.657 17.537 19.000 -1.344 0.000 0.820 53 A HN 0.585 nan 8.150 nan 0.000 0.451 54 Q N -0.428 119.261 119.800 -0.185 0.000 2.083 54 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 54 Q C 1.903 177.926 176.000 0.037 0.000 0.969 54 Q CA 1.430 57.273 55.803 0.067 0.000 0.838 54 Q CB -0.361 28.467 28.738 0.149 0.000 0.900 54 Q HN 0.855 nan 8.270 nan 0.000 0.436 55 N N 0.626 119.318 118.700 -0.012 0.000 2.007 55 N HA -0.187 4.553 4.740 0.000 0.000 0.197 55 N C 1.879 177.418 175.510 0.048 0.000 1.050 55 N CA 1.615 54.673 53.050 0.013 0.000 0.856 55 N CB -0.355 38.120 38.487 -0.021 0.000 1.050 55 N HN -0.059 nan 8.380 nan 0.000 0.423 56 V N 1.343 121.256 119.914 -0.001 0.000 2.370 56 V HA -0.305 3.816 4.120 0.000 0.000 0.252 56 V C 2.496 178.543 176.094 -0.078 0.000 1.068 56 V CA 1.737 64.039 62.300 0.003 0.000 1.061 56 V CB -0.702 31.077 31.823 -0.073 0.000 0.656 56 V HN 0.416 nan 8.190 nan 0.000 0.455 57 Q N -0.010 119.770 119.800 -0.034 0.000 2.079 57 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 57 Q C 2.504 178.571 176.000 0.112 0.000 0.974 57 Q CA 2.106 57.937 55.803 0.045 0.000 0.840 57 Q CB -0.050 28.809 28.738 0.201 0.000 0.898 57 Q HN 0.850 nan 8.270 nan 0.000 0.430 58 S N -0.160 115.615 115.700 0.126 0.000 2.371 58 S HA -0.178 4.292 4.470 0.000 0.000 0.224 58 S C 1.870 176.566 174.600 0.160 0.000 1.029 58 S CA 1.000 59.277 58.200 0.128 0.000 0.978 58 S CB -0.955 62.310 63.200 0.108 0.000 0.833 58 S HN 0.525 nan 8.310 nan 0.000 0.466 59 Y N 3.121 123.457 120.300 0.061 0.000 2.114 59 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 59 Y C 2.251 178.174 175.900 0.038 0.000 1.165 59 Y CA 1.747 59.881 58.100 0.056 0.000 1.148 59 Y CB -1.207 37.320 38.460 0.111 0.000 0.972 59 Y HN 0.468 nan 8.280 nan 0.000 0.504 60 H N -2.067 116.832 119.070 -0.284 0.000 2.462 60 H HA -0.052 4.504 4.556 0.000 0.000 0.292 60 H C 2.216 177.387 175.328 -0.262 0.000 1.049 60 H CA 1.100 56.863 56.048 -0.474 0.000 1.334 60 H CB 0.230 29.906 29.762 -0.143 0.000 1.404 60 H HN 0.380 nan 8.280 nan 0.000 0.544 61 V N 1.302 121.245 119.914 0.050 0.000 2.922 61 V HA -0.057 4.063 4.120 0.000 0.000 0.242 61 V C 2.233 178.346 176.094 0.031 0.000 1.094 61 V CA 0.706 63.055 62.300 0.080 0.000 1.106 61 V CB 0.105 32.001 31.823 0.122 0.000 0.799 61 V HN 0.367 nan 8.190 nan 0.000 0.474 62 R N -0.510 120.001 120.500 0.019 0.000 2.103 62 R HA 0.159 4.499 4.340 0.000 0.000 0.212 62 R C 1.912 178.202 176.300 -0.016 0.000 1.107 62 R CA 1.125 57.234 56.100 0.016 0.000 1.025 62 R CB -0.867 29.455 30.300 0.036 0.000 0.929 62 R HN 0.467 nan 8.270 nan 0.000 0.456 63 N N 1.342 120.030 118.700 -0.020 0.000 2.025 63 N HA -0.076 4.664 4.740 0.000 0.000 0.194 63 N C 1.731 177.146 175.510 -0.159 0.000 1.044 63 N CA 1.483 54.514 53.050 -0.033 0.000 0.851 63 N CB -0.060 38.486 38.487 0.099 0.000 1.036 63 N HN 0.125 nan 8.380 nan 0.000 0.422 64 L N -0.587 120.413 121.223 -0.371 0.000 2.509 64 L HA 0.238 4.578 4.340 0.000 0.000 0.222 64 L C 1.068 177.753 176.870 -0.309 0.000 1.123 64 L CA 0.062 54.584 54.840 -0.530 0.000 0.856 64 L CB -0.246 41.079 42.059 -1.222 0.000 0.985 64 L HN 0.256 nan 8.230 nan 0.000 0.456 65 G N -0.463 108.250 108.800 -0.145 0.000 2.246 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 65 G C -0.246 174.772 174.900 0.197 0.000 1.055 65 G CA -0.269 44.846 45.100 0.025 0.000 0.851 65 G HN 0.174 nan 8.290 nan 0.000 0.500 66 W N -1.231 120.048 121.300 -0.036 0.000 2.213 66 W HA 0.548 5.209 4.660 0.000 0.000 0.356 66 W C 1.917 178.433 176.519 -0.004 0.000 1.273 66 W CA -1.062 56.265 57.345 -0.029 0.000 1.391 66 W CB 0.048 29.482 29.460 -0.045 0.000 1.187 66 W HN 0.575 nan 8.180 nan 0.000 0.649 67 c N -0.906 117.815 118.600 0.203 0.000 2.522 67 c HA 0.112 4.682 4.570 0.000 0.000 0.271 67 c C 0.197 174.352 174.090 0.108 0.000 1.425 67 c CA 0.560 56.952 56.329 0.106 0.000 1.751 67 c CB -1.396 41.133 42.510 0.033 0.000 1.775 67 c HN 0.571 nan 8.230 nan 0.000 0.557 68 D N -1.973 118.527 120.400 0.168 0.000 2.890 68 D HA 0.140 4.780 4.640 0.000 0.000 0.306 68 D C -0.938 175.501 176.300 0.231 0.000 1.280 68 D CA -0.217 53.876 54.000 0.154 0.000 0.742 68 D CB 1.085 41.939 40.800 0.090 0.000 1.266 68 D HN 0.110 nan 8.370 nan 0.000 0.433 69 V N 0.989 121.021 119.914 0.197 0.000 3.032 69 V HA 0.447 4.567 4.120 0.000 0.000 0.307 69 V C 1.569 177.798 176.094 0.225 0.000 1.097 69 V CA 1.487 63.889 62.300 0.171 0.000 1.191 69 V CB 1.073 32.952 31.823 0.095 0.000 0.964 69 V HN 0.707 nan 8.190 nan 0.000 0.494 70 G N 4.373 113.389 108.800 0.359 0.000 2.403 70 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 70 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 70 G C 0.340 175.199 174.900 -0.068 0.000 1.154 70 G CA 0.477 45.685 45.100 0.179 0.000 0.784 70 G HN 0.731 nan 8.290 nan 0.000 0.538 71 Y N -0.054 120.353 120.300 0.178 0.000 2.298 71 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 71 Y C 1.442 177.305 175.900 -0.062 0.000 1.293 71 Y CA -0.419 57.709 58.100 0.046 0.000 1.388 71 Y CB 0.653 39.126 38.460 0.022 0.000 1.309 71 Y HN -0.078 nan 8.280 nan 0.000 0.544 72 N N -0.312 118.392 118.700 0.008 0.000 2.368 72 N HA 0.130 4.870 4.740 0.000 0.000 0.176 72 N C -1.202 173.929 175.510 -0.632 0.000 1.021 72 N CA 0.636 53.520 53.050 -0.277 0.000 0.888 72 N CB 0.268 38.634 38.487 -0.202 0.000 0.995 72 N HN 0.384 nan 8.380 nan 0.000 0.437 73 F N -0.291 119.608 119.950 -0.085 0.000 2.596 73 F HA 0.450 4.977 4.527 0.000 0.000 0.311 73 F C -1.226 174.506 175.800 -0.113 0.000 1.116 73 F CA -0.919 57.002 58.000 -0.132 0.000 0.957 73 F CB 1.604 40.438 39.000 -0.276 0.000 1.250 73 F HN -0.307 nan 8.300 nan 0.000 0.444 74 L N 4.623 125.898 121.223 0.088 0.000 2.341 74 L HA 0.557 4.897 4.340 0.000 0.000 0.278 74 L C -0.865 175.985 176.870 -0.033 0.000 1.005 74 L CA -0.590 54.217 54.840 -0.055 0.000 0.818 74 L CB 1.345 43.328 42.059 -0.128 0.000 1.259 74 L HN 0.350 nan 8.230 nan 0.000 0.418 75 I N 2.228 122.674 120.570 -0.207 0.000 2.385 75 I HA 0.511 4.681 4.170 0.000 0.000 0.294 75 I C 0.746 176.763 176.117 -0.168 0.000 0.988 75 I CA -0.281 60.834 61.300 -0.308 0.000 1.265 75 I CB 1.223 38.667 38.000 -0.926 0.000 1.388 75 I HN 0.606 nan 8.210 nan 0.000 0.480 76 G N 4.064 112.864 108.800 -0.000 0.000 2.441 76 G HA2 0.434 4.394 3.960 0.000 0.000 0.334 76 G HA3 0.434 4.394 3.960 0.000 0.000 0.334 76 G C 0.304 175.238 174.900 0.056 0.000 1.161 76 G CA -0.345 44.784 45.100 0.049 0.000 0.935 76 G HN 0.667 nan 8.290 nan 0.000 0.488 77 E N 0.160 120.416 120.200 0.095 0.000 2.502 77 E HA -0.074 4.276 4.350 0.000 0.000 0.194 77 E C 0.960 177.613 176.600 0.088 0.000 1.062 77 E CA 0.488 56.965 56.400 0.128 0.000 0.867 77 E CB 0.376 30.188 29.700 0.187 0.000 0.888 77 E HN 0.666 nan 8.360 nan 0.000 0.510 78 D N -0.036 120.411 120.400 0.079 0.000 2.347 78 D HA -0.045 4.596 4.640 0.000 0.000 0.215 78 D C 1.382 177.717 176.300 0.058 0.000 0.976 78 D CA 0.884 54.926 54.000 0.070 0.000 0.884 78 D CB -0.025 40.833 40.800 0.096 0.000 0.915 78 D HN 0.184 nan 8.370 nan 0.000 0.526 79 G N -0.329 108.502 108.800 0.051 0.000 2.144 79 G HA2 -0.186 3.775 3.960 0.000 0.000 0.218 79 G HA3 -0.186 3.775 3.960 0.000 0.000 0.218 79 G C -0.114 174.774 174.900 -0.019 0.000 0.988 79 G CA 0.151 45.261 45.100 0.017 0.000 0.659 79 G HN 0.376 nan 8.290 nan 0.000 0.522 80 L N -0.067 121.148 121.223 -0.013 0.000 2.319 80 L HA 0.800 5.140 4.340 0.000 0.000 0.267 80 L C 0.204 176.967 176.870 -0.177 0.000 1.011 80 L CA -1.493 53.268 54.840 -0.131 0.000 0.818 80 L CB 2.179 44.097 42.059 -0.235 0.000 1.316 80 L HN -0.104 nan 8.230 nan 0.000 0.432 81 V N 1.149 120.900 119.914 -0.271 0.000 2.370 81 V HA 0.288 4.408 4.120 0.000 0.000 0.283 81 V C -0.988 174.933 176.094 -0.288 0.000 1.023 81 V CA -0.463 61.726 62.300 -0.184 0.000 0.857 81 V CB 1.195 32.927 31.823 -0.152 0.000 0.985 81 V HN 0.368 nan 8.190 nan 0.000 0.443 82 Y N 2.699 122.990 120.300 -0.016 0.000 2.404 82 Y HA 0.272 4.822 4.550 0.000 0.000 0.344 82 Y C 0.829 176.835 175.900 0.176 0.000 0.970 82 Y CA -0.578 57.532 58.100 0.017 0.000 1.180 82 Y CB 0.684 38.930 38.460 -0.358 0.000 1.138 82 Y HN 0.690 nan 8.280 nan 0.000 0.510 83 E N 2.744 123.179 120.200 0.391 0.000 2.729 83 E HA 0.032 4.382 4.350 0.000 0.000 0.246 83 E C 0.629 177.342 176.600 0.188 0.000 0.984 83 E CA 0.299 56.839 56.400 0.234 0.000 0.951 83 E CB 0.395 30.205 29.700 0.182 0.000 0.914 83 E HN 0.928 nan 8.360 nan 0.000 0.509 84 G N 4.386 113.063 108.800 -0.204 0.000 3.229 84 G HA2 -0.047 3.913 3.960 0.000 0.000 0.165 84 G HA3 -0.047 3.913 3.960 0.000 0.000 0.165 84 G C 0.438 175.238 174.900 -0.167 0.000 1.753 84 G CA -0.175 44.876 45.100 -0.082 0.000 1.054 84 G HN 0.726 nan 8.290 nan 0.000 0.544 85 R N 0.096 120.468 120.500 -0.215 0.000 2.356 85 R HA 0.425 4.765 4.340 0.000 0.000 0.234 85 R C 1.044 177.171 176.300 -0.288 0.000 0.929 85 R CA 0.379 56.378 56.100 -0.169 0.000 1.084 85 R CB -0.507 29.752 30.300 -0.069 0.000 1.105 85 R HN 0.976 nan 8.270 nan 0.000 0.515 86 G N 1.182 109.580 108.800 -0.670 0.000 2.698 86 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 86 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 86 G C 0.003 174.678 174.900 -0.375 0.000 1.352 86 G CA -0.053 44.561 45.100 -0.810 0.000 0.879 86 G HN 0.417 nan 8.290 nan 0.000 0.567 87 W N 0.166 121.533 121.300 0.112 0.000 2.519 87 W HA 0.101 4.761 4.660 0.000 0.000 0.266 87 W C 2.345 178.922 176.519 0.097 0.000 1.253 87 W CA 0.661 58.127 57.345 0.201 0.000 1.274 87 W CB 0.022 29.604 29.460 0.202 0.000 1.114 87 W HN 0.463 nan 8.180 nan 0.000 0.596 88 N N -0.440 118.412 118.700 0.254 0.000 2.220 88 N HA 0.085 4.825 4.740 0.000 0.000 0.195 88 N C 0.100 175.668 175.510 0.097 0.000 1.123 88 N CA 0.540 53.688 53.050 0.163 0.000 0.874 88 N CB 0.864 39.430 38.487 0.132 0.000 0.995 88 N HN -0.029 nan 8.380 nan 0.000 0.498 89 I N 1.526 122.135 120.570 0.064 0.000 2.404 89 I HA 0.182 4.352 4.170 0.000 0.000 0.293 89 I C 0.625 176.767 176.117 0.042 0.000 0.992 89 I CA -0.804 60.517 61.300 0.035 0.000 1.149 89 I CB 2.014 40.015 38.000 0.002 0.000 1.315 89 I HN -0.192 nan 8.210 nan 0.000 0.446 90 K N 4.118 124.541 120.400 0.039 0.000 2.436 90 K HA 0.304 4.624 4.320 0.000 0.000 0.282 90 K C 0.093 176.701 176.600 0.013 0.000 1.044 90 K CA 0.120 56.433 56.287 0.042 0.000 1.028 90 K CB 0.483 32.992 32.500 0.015 0.000 0.919 90 K HN 0.913 nan 8.250 nan 0.000 0.474 91 G N 2.058 110.895 108.800 0.062 0.000 2.495 91 G HA2 0.535 4.495 3.960 0.000 0.000 0.318 91 G HA3 0.535 4.495 3.960 0.000 0.000 0.318 91 G C -1.046 173.873 174.900 0.032 0.000 1.257 91 G CA -0.830 44.291 45.100 0.035 0.000 0.962 91 G HN 0.738 nan 8.290 nan 0.000 0.483 92 A N 1.475 124.179 122.820 -0.192 0.000 2.655 92 A HA 0.475 4.795 4.320 0.000 0.000 0.297 92 A C 0.734 178.229 177.584 -0.149 0.000 1.461 92 A CA 0.370 52.187 52.037 -0.366 0.000 1.146 92 A CB -0.710 17.671 19.000 -1.032 0.000 1.108 92 A HN 1.139 nan 8.150 nan 0.000 0.550 93 H N -0.755 118.266 119.070 -0.082 0.000 3.436 93 H HA 0.578 5.134 4.556 0.000 0.000 0.244 93 H C 0.346 175.696 175.328 0.036 0.000 1.009 93 H CA 0.482 56.508 56.048 -0.037 0.000 1.129 93 H CB 0.622 30.394 29.762 0.016 0.000 1.473 93 H HN 0.639 nan 8.280 nan 0.000 0.510 94 A N 1.242 123.852 122.820 -0.350 0.000 3.453 94 A HA 0.644 4.965 4.320 0.000 0.000 0.262 94 A C 0.685 178.301 177.584 0.053 0.000 1.026 94 A CA -0.073 51.951 52.037 -0.021 0.000 0.938 94 A CB -0.490 18.520 19.000 0.018 0.000 1.246 94 A HN 1.107 nan 8.150 nan 0.000 0.546 95 G N 1.687 110.509 108.800 0.036 0.000 2.825 95 G HA2 -0.128 3.832 3.960 0.000 0.000 0.684 95 G HA3 -0.128 3.832 3.960 0.000 0.000 0.684 95 G C -1.115 173.792 174.900 0.012 0.000 1.528 95 G CA -0.194 44.938 45.100 0.053 0.000 0.963 95 G HN 0.466 nan 8.290 nan 0.000 0.577 96 P HA -0.044 nan 4.420 nan 0.000 0.231 96 P C 1.405 178.664 177.300 -0.068 0.000 1.158 96 P CA 1.791 64.863 63.100 -0.046 0.000 0.763 96 P CB 0.088 31.762 31.700 -0.043 0.000 0.805 97 T N -2.127 112.386 114.554 -0.069 0.000 2.976 97 T HA 0.001 4.351 4.350 0.000 0.000 0.257 97 T C 1.121 175.562 174.700 -0.432 0.000 1.051 97 T CA 1.013 62.960 62.100 -0.255 0.000 1.141 97 T CB -0.374 68.307 68.868 -0.311 0.000 0.881 97 T HN 0.207 nan 8.240 nan 0.000 0.461 98 W N 1.312 122.560 121.300 -0.086 0.000 2.735 98 W HA 0.298 4.958 4.660 0.000 0.000 0.264 98 W C 2.045 178.526 176.519 -0.063 0.000 1.233 98 W CA -0.619 56.678 57.345 -0.080 0.000 1.408 98 W CB -0.421 28.993 29.460 -0.078 0.000 1.038 98 W HN 0.048 nan 8.180 nan 0.000 0.603 99 N N 1.265 119.986 118.700 0.035 0.000 2.069 99 N HA -0.188 4.553 4.740 0.000 0.000 0.196 99 N C -0.816 174.740 175.510 0.076 0.000 1.024 99 N CA 1.973 54.994 53.050 -0.049 0.000 0.869 99 N CB -2.012 36.396 38.487 -0.130 0.000 1.035 99 N HN 0.164 nan 8.380 nan 0.000 0.434 100 P HA 0.044 nan 4.420 nan 0.000 0.241 100 P C 0.660 178.022 177.300 0.103 0.000 1.191 100 P CA 0.877 64.008 63.100 0.053 0.000 0.771 100 P CB -0.050 31.651 31.700 0.000 0.000 0.929 101 I N -3.239 117.423 120.570 0.154 0.000 3.426 101 I HA 0.388 4.558 4.170 0.000 0.000 0.329 101 I C -0.179 176.193 176.117 0.424 0.000 1.553 101 I CA -0.657 60.788 61.300 0.240 0.000 1.019 101 I CB 0.350 38.465 38.000 0.192 0.000 1.376 101 I HN -0.182 nan 8.210 nan 0.000 0.525 102 S N 0.108 116.054 115.700 0.410 0.000 2.615 102 S HA 0.732 5.202 4.470 0.000 0.000 0.269 102 S C -1.361 173.502 174.600 0.438 0.000 1.161 102 S CA -0.720 57.779 58.200 0.497 0.000 0.817 102 S CB 2.262 65.832 63.200 0.616 0.000 1.131 102 S HN 0.115 nan 8.310 nan 0.000 0.467 103 I N 1.269 122.052 120.570 0.354 0.000 2.378 103 I HA 0.660 4.830 4.170 0.000 0.000 0.291 103 I C 0.475 176.535 176.117 -0.095 0.000 0.992 103 I CA -0.032 61.384 61.300 0.194 0.000 1.154 103 I CB 1.487 39.652 38.000 0.274 0.000 1.315 103 I HN 0.994 nan 8.210 nan 0.000 0.448 104 G N 7.963 116.431 108.800 -0.554 0.000 2.319 104 G HA2 0.594 4.555 3.960 0.000 0.000 0.308 104 G HA3 0.594 4.555 3.960 0.000 0.000 0.308 104 G C -0.676 174.150 174.900 -0.123 0.000 1.117 104 G CA -0.388 44.217 45.100 -0.825 0.000 0.903 104 G HN 0.691 nan 8.290 nan 0.000 0.436 105 I N 0.411 120.982 120.570 0.002 0.000 2.439 105 I HA 0.689 4.859 4.170 0.000 0.000 0.285 105 I C -0.545 175.581 176.117 0.014 0.000 1.021 105 I CA -0.718 60.615 61.300 0.054 0.000 1.091 105 I CB 2.318 40.369 38.000 0.086 0.000 1.242 105 I HN 0.301 nan 8.210 nan 0.000 0.439 106 S N 5.703 121.275 115.700 -0.214 0.000 2.451 106 S HA 0.585 5.055 4.470 0.000 0.000 0.301 106 S C -0.818 173.701 174.600 -0.135 0.000 1.116 106 S CA -0.422 57.552 58.200 -0.377 0.000 1.093 106 S CB 0.657 62.939 63.200 -1.531 0.000 1.017 106 S HN 0.509 nan 8.310 nan 0.000 0.482 107 F N 4.972 124.852 119.950 -0.117 0.000 2.406 107 F HA 0.355 4.882 4.527 0.000 0.000 0.358 107 F C 0.826 176.668 175.800 0.070 0.000 1.161 107 F CA -0.464 57.511 58.000 -0.043 0.000 1.185 107 F CB 0.142 39.059 39.000 -0.140 0.000 1.421 107 F HN 0.517 nan 8.300 nan 0.000 0.576 108 M N 3.461 123.115 119.600 0.090 0.000 2.453 108 M HA 0.160 4.640 4.480 0.000 0.000 0.420 108 M C 0.876 177.310 176.300 0.224 0.000 1.649 108 M CA 1.152 56.498 55.300 0.077 0.000 0.937 108 M CB -0.856 31.713 32.600 -0.053 0.000 2.111 108 M HN 0.796 nan 8.290 nan 0.000 0.497 109 G N 2.597 111.470 108.800 0.121 0.000 2.325 109 G HA2 -0.063 3.898 3.960 0.000 0.000 0.285 109 G HA3 -0.063 3.898 3.960 0.000 0.000 0.285 109 G C -1.899 172.812 174.900 -0.315 0.000 1.303 109 G CA -0.914 44.148 45.100 -0.064 0.000 0.970 109 G HN 0.684 nan 8.290 nan 0.000 0.490 110 N N -0.368 117.934 118.700 -0.662 0.000 2.461 110 N HA 0.499 5.239 4.740 0.000 0.000 0.284 110 N C -1.276 173.840 175.510 -0.656 0.000 1.049 110 N CA -0.518 52.167 53.050 -0.607 0.000 0.889 110 N CB 1.402 39.639 38.487 -0.417 0.000 1.365 110 N HN 0.476 nan 8.380 nan 0.000 0.499 111 Y N 3.131 123.510 120.300 0.133 0.000 2.781 111 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 111 Y C 1.586 177.523 175.900 0.063 0.000 1.019 111 Y CA -0.387 57.771 58.100 0.096 0.000 1.372 111 Y CB 0.473 38.987 38.460 0.091 0.000 1.260 111 Y HN 0.443 nan 8.280 nan 0.000 0.546 112 M N 0.029 119.685 119.600 0.094 0.000 2.334 112 M HA -0.006 4.474 4.480 0.000 0.000 0.266 112 M C 0.762 177.073 176.300 0.018 0.000 1.082 112 M CA 1.289 56.622 55.300 0.056 0.000 1.141 112 M CB -0.192 32.428 32.600 0.034 0.000 1.380 112 M HN 0.541 nan 8.290 nan 0.000 0.440 113 N N -0.734 117.957 118.700 -0.014 0.000 2.118 113 N HA 0.113 4.853 4.740 0.000 0.000 0.226 113 N C 0.392 175.888 175.510 -0.023 0.000 1.305 113 N CA -0.117 52.920 53.050 -0.021 0.000 0.890 113 N CB 1.376 39.839 38.487 -0.040 0.000 1.118 113 N HN 0.179 nan 8.380 nan 0.000 0.511 114 R N 2.227 122.707 120.500 -0.033 0.000 2.599 114 R HA 0.406 4.747 4.340 0.000 0.000 0.295 114 R C -0.679 175.722 176.300 0.168 0.000 0.963 114 R CA -0.493 55.594 56.100 -0.023 0.000 0.883 114 R CB 1.884 32.051 30.300 -0.222 0.000 1.171 114 R HN -0.076 nan 8.270 nan 0.000 0.450 115 V N 1.816 121.835 119.914 0.175 0.000 2.716 115 V HA 0.655 4.775 4.120 0.000 0.000 0.304 115 V C -2.456 173.822 176.094 0.307 0.000 1.053 115 V CA -2.283 60.145 62.300 0.213 0.000 0.984 115 V CB 1.153 33.038 31.823 0.104 0.000 1.021 115 V HN 0.702 nan 8.190 nan 0.000 0.467 116 P HA 0.487 nan 4.420 nan 0.000 0.279 116 P C -2.792 174.628 177.300 0.200 0.000 1.252 116 P CA -1.641 61.627 63.100 0.281 0.000 0.811 116 P CB 0.053 31.813 31.700 0.100 0.000 1.035 117 P HA 0.196 nan 4.420 nan 0.000 0.274 117 P C -2.051 175.328 177.300 0.130 0.000 1.231 117 P CA -1.595 61.590 63.100 0.142 0.000 0.790 117 P CB -0.519 31.258 31.700 0.128 0.000 0.951 118 P HA -0.216 nan 4.420 nan 0.000 0.217 118 P C 1.488 178.841 177.300 0.089 0.000 1.158 118 P CA 1.798 64.951 63.100 0.089 0.000 0.887 118 P CB -0.084 31.654 31.700 0.063 0.000 0.792 119 R N -0.544 120.000 120.500 0.074 0.000 2.136 119 R HA -0.225 4.115 4.340 0.000 0.000 0.242 119 R C 2.334 178.673 176.300 0.065 0.000 1.131 119 R CA 2.233 58.367 56.100 0.056 0.000 0.937 119 R CB -1.580 28.752 30.300 0.052 0.000 0.863 119 R HN 0.158 nan 8.270 nan 0.000 0.435 120 A N 1.020 123.904 122.820 0.107 0.000 1.859 120 A HA -0.210 4.110 4.320 0.000 0.000 0.217 120 A C 2.222 179.922 177.584 0.193 0.000 1.198 120 A CA 1.816 53.928 52.037 0.125 0.000 0.629 120 A CB -0.886 18.278 19.000 0.273 0.000 0.830 120 A HN 0.250 nan 8.150 nan 0.000 0.446 121 L N -1.432 119.959 121.223 0.279 0.000 2.013 121 L HA -0.253 4.087 4.340 0.000 0.000 0.212 121 L C 2.903 179.860 176.870 0.144 0.000 1.073 121 L CA 2.064 57.094 54.840 0.316 0.000 0.753 121 L CB -0.758 41.457 42.059 0.259 0.000 0.890 121 L HN 0.401 nan 8.230 nan 0.000 0.432 122 R N -0.029 120.509 120.500 0.064 0.000 2.096 122 R HA -0.112 4.228 4.340 0.000 0.000 0.235 122 R C 2.485 178.762 176.300 -0.039 0.000 1.127 122 R CA 1.248 57.343 56.100 -0.009 0.000 0.968 122 R CB -0.453 29.843 30.300 -0.007 0.000 0.861 122 R HN 0.379 nan 8.270 nan 0.000 0.440 123 A N 1.186 123.986 122.820 -0.034 0.000 1.940 123 A HA -0.165 4.155 4.320 0.000 0.000 0.219 123 A C 2.329 179.845 177.584 -0.112 0.000 1.176 123 A CA 1.858 53.845 52.037 -0.083 0.000 0.631 123 A CB -0.578 18.360 19.000 -0.103 0.000 0.814 123 A HN 0.419 nan 8.150 nan 0.000 0.446 124 A N -1.255 121.520 122.820 -0.074 0.000 1.872 124 A HA -0.118 4.202 4.320 0.000 0.000 0.214 124 A C 2.132 179.658 177.584 -0.096 0.000 1.187 124 A CA 1.673 53.686 52.037 -0.039 0.000 0.614 124 A CB -0.530 18.618 19.000 0.247 0.000 0.826 124 A HN 0.553 nan 8.150 nan 0.000 0.442 125 Q N -0.437 119.256 119.800 -0.177 0.000 2.084 125 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 125 Q C 2.094 177.984 176.000 -0.183 0.000 0.978 125 Q CA 1.926 57.551 55.803 -0.296 0.000 0.844 125 Q CB -0.242 28.286 28.738 -0.349 0.000 0.898 125 Q HN 0.734 nan 8.270 nan 0.000 0.426 126 N N -0.248 118.371 118.700 -0.135 0.000 2.036 126 N HA -0.202 4.538 4.740 0.000 0.000 0.195 126 N C 1.447 176.895 175.510 -0.104 0.000 1.037 126 N CA 1.116 54.102 53.050 -0.105 0.000 0.855 126 N CB -0.278 38.157 38.487 -0.087 0.000 1.033 126 N HN 0.193 nan 8.380 nan 0.000 0.423 127 L N 0.557 121.708 121.223 -0.119 0.000 2.081 127 L HA -0.116 4.224 4.340 0.000 0.000 0.212 127 L C 1.788 178.637 176.870 -0.035 0.000 1.080 127 L CA 1.557 56.325 54.840 -0.120 0.000 0.754 127 L CB -0.553 41.356 42.059 -0.249 0.000 0.893 127 L HN 0.302 nan 8.230 nan 0.000 0.433 128 L N -1.021 120.142 121.223 -0.100 0.000 2.044 128 L HA -0.123 4.217 4.340 0.000 0.000 0.205 128 L C 2.708 179.441 176.870 -0.229 0.000 1.075 128 L CA 1.072 55.806 54.840 -0.176 0.000 0.747 128 L CB -1.011 40.917 42.059 -0.217 0.000 0.903 128 L HN 0.366 nan 8.230 nan 0.000 0.435 129 A N -0.367 122.358 122.820 -0.159 0.000 1.917 129 A HA -0.329 3.991 4.320 0.000 0.000 0.219 129 A C 2.544 180.037 177.584 -0.152 0.000 1.182 129 A CA 2.041 54.001 52.037 -0.129 0.000 0.633 129 A CB -1.392 17.553 19.000 -0.092 0.000 0.819 129 A HN 0.650 nan 8.150 nan 0.000 0.448 130 c N -0.338 118.181 118.600 -0.135 0.000 2.413 130 c HA 0.003 4.573 4.570 0.000 0.000 0.276 130 c C 2.883 176.788 174.090 -0.308 0.000 1.248 130 c CA 1.341 57.586 56.329 -0.141 0.000 1.742 130 c CB -1.696 40.787 42.510 -0.045 0.000 2.017 130 c HN 0.603 nan 8.230 nan 0.000 0.481 131 G N 0.025 108.565 108.800 -0.434 0.000 2.448 131 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 131 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 131 G C 1.630 176.131 174.900 -0.666 0.000 1.127 131 G CA 1.407 45.896 45.100 -1.018 0.000 0.766 131 G HN 0.527 nan 8.290 nan 0.000 0.552 132 V N 1.248 120.918 119.914 -0.406 0.000 2.331 132 V HA 0.024 4.144 4.120 0.000 0.000 0.242 132 V C 3.258 179.225 176.094 -0.211 0.000 1.034 132 V CA 1.573 63.721 62.300 -0.253 0.000 1.027 132 V CB -0.897 30.848 31.823 -0.130 0.000 0.667 132 V HN 0.414 nan 8.190 nan 0.000 0.457 133 A N -0.031 122.674 122.820 -0.192 0.000 2.042 133 A HA -0.191 4.129 4.320 0.000 0.000 0.222 133 A C 2.053 179.534 177.584 -0.172 0.000 1.167 133 A CA 1.920 53.869 52.037 -0.148 0.000 0.649 133 A CB -0.593 18.331 19.000 -0.125 0.000 0.809 133 A HN 0.559 nan 8.150 nan 0.000 0.457 134 L N -1.588 119.475 121.223 -0.266 0.000 2.607 134 L HA 0.265 4.606 4.340 0.000 0.000 0.228 134 L C 1.540 178.265 176.870 -0.241 0.000 1.123 134 L CA 0.364 55.046 54.840 -0.264 0.000 0.890 134 L CB -0.102 41.731 42.059 -0.375 0.000 1.103 134 L HN 0.531 nan 8.230 nan 0.000 0.468 135 G N 0.359 109.025 108.800 -0.224 0.000 2.179 135 G HA2 -0.345 3.615 3.960 0.000 0.000 0.257 135 G HA3 -0.345 3.615 3.960 0.000 0.000 0.257 135 G C 0.890 175.680 174.900 -0.183 0.000 1.010 135 G CA 0.544 45.547 45.100 -0.161 0.000 0.736 135 G HN 0.466 nan 8.290 nan 0.000 0.513 136 A N -1.133 121.492 122.820 -0.325 0.000 1.956 136 A HA 0.674 4.994 4.320 0.000 0.000 0.212 136 A C 1.161 178.633 177.584 -0.187 0.000 1.188 136 A CA 0.847 52.706 52.037 -0.296 0.000 0.675 136 A CB 0.281 18.882 19.000 -0.665 0.000 0.845 136 A HN 0.632 nan 8.150 nan 0.000 0.455 137 L N 0.208 121.262 121.223 -0.283 0.000 2.325 137 L HA 0.415 4.755 4.340 0.000 0.000 0.278 137 L C 0.403 177.226 176.870 -0.077 0.000 1.023 137 L CA -0.852 53.891 54.840 -0.162 0.000 0.811 137 L CB 1.660 43.511 42.059 -0.347 0.000 1.249 137 L HN 0.352 nan 8.230 nan 0.000 0.431 138 R N 0.714 121.231 120.500 0.028 0.000 2.590 138 R HA 0.000 4.341 4.340 0.000 0.000 0.274 138 R C 1.308 177.700 176.300 0.153 0.000 1.061 138 R CA 0.496 56.633 56.100 0.062 0.000 1.081 138 R CB 0.983 31.319 30.300 0.059 0.000 0.984 138 R HN 0.814 nan 8.270 nan 0.000 0.448 139 S N 2.525 118.300 115.700 0.124 0.000 2.399 139 S HA -0.209 4.261 4.470 0.000 0.000 0.231 139 S C 0.964 175.742 174.600 0.296 0.000 1.022 139 S CA 1.352 59.669 58.200 0.196 0.000 0.983 139 S CB -0.510 62.752 63.200 0.103 0.000 0.803 139 S HN 0.888 nan 8.310 nan 0.000 0.480 140 N N 0.471 119.272 118.700 0.169 0.000 2.378 140 N HA 0.129 4.869 4.740 0.000 0.000 0.243 140 N C 0.062 175.606 175.510 0.057 0.000 1.137 140 N CA -0.905 52.188 53.050 0.072 0.000 0.862 140 N CB -0.339 38.140 38.487 -0.013 0.000 1.116 140 N HN 0.672 nan 8.380 nan 0.000 0.499 141 Y N 0.252 120.641 120.300 0.149 0.000 2.709 141 Y HA 0.102 4.652 4.550 0.000 0.000 0.348 141 Y C -0.241 175.780 175.900 0.201 0.000 1.267 141 Y CA -0.596 57.547 58.100 0.072 0.000 1.486 141 Y CB 0.432 38.907 38.460 0.024 0.000 1.356 141 Y HN 0.084 nan 8.280 nan 0.000 0.639 142 E N 1.661 121.897 120.200 0.059 0.000 2.238 142 E HA 0.540 4.890 4.350 0.000 0.000 0.267 142 E C -1.422 175.343 176.600 0.275 0.000 0.887 142 E CA -1.223 55.224 56.400 0.078 0.000 0.769 142 E CB 2.620 32.368 29.700 0.080 0.000 1.187 142 E HN 0.515 nan 8.360 nan 0.000 0.416 143 V N 2.897 122.955 119.914 0.239 0.000 2.394 143 V HA 0.321 4.441 4.120 0.000 0.000 0.282 143 V C -0.347 175.820 176.094 0.120 0.000 1.031 143 V CA -0.513 61.980 62.300 0.322 0.000 0.881 143 V CB 1.169 33.296 31.823 0.506 0.000 0.982 143 V HN 0.573 nan 8.190 nan 0.000 0.451 144 K N 2.955 123.432 120.400 0.128 0.000 2.507 144 K HA 0.597 4.917 4.320 0.000 0.000 0.252 144 K C 0.354 177.038 176.600 0.139 0.000 0.943 144 K CA -0.329 55.959 56.287 0.003 0.000 0.808 144 K CB 1.982 34.371 32.500 -0.186 0.000 1.142 144 K HN 0.882 nan 8.250 nan 0.000 0.426 145 G N 0.643 109.637 108.800 0.323 0.000 2.630 145 G HA2 -0.119 3.841 3.960 0.000 0.000 0.236 145 G HA3 -0.119 3.841 3.960 0.000 0.000 0.236 145 G C 0.552 175.559 174.900 0.179 0.000 1.248 145 G CA 0.053 45.332 45.100 0.299 0.000 0.844 145 G HN 0.935 nan 8.290 nan 0.000 0.588 146 H N 0.996 120.087 119.070 0.035 0.000 2.352 146 H HA -0.146 4.410 4.556 0.000 0.000 0.299 146 H C 2.580 177.872 175.328 -0.061 0.000 1.097 146 H CA 1.439 57.487 56.048 0.000 0.000 1.311 146 H CB 0.241 30.026 29.762 0.038 0.000 1.377 146 H HN 0.606 nan 8.280 nan 0.000 0.504 147 R N 0.173 120.623 120.500 -0.084 0.000 2.339 147 R HA -0.050 4.290 4.340 0.000 0.000 0.199 147 R C 0.431 176.647 176.300 -0.139 0.000 1.018 147 R CA 1.313 57.285 56.100 -0.215 0.000 1.036 147 R CB 0.107 30.203 30.300 -0.341 0.000 0.899 147 R HN 0.289 nan 8.270 nan 0.000 0.473 148 D N 0.736 121.101 120.400 -0.058 0.000 2.350 148 D HA -0.011 4.629 4.640 0.000 0.000 0.213 148 D C 1.421 177.642 176.300 -0.132 0.000 1.031 148 D CA 0.737 54.712 54.000 -0.042 0.000 0.861 148 D CB 1.113 41.933 40.800 0.033 0.000 0.926 148 D HN 0.316 nan 8.370 nan 0.000 0.520 149 V N -3.951 115.851 119.914 -0.187 0.000 3.382 149 V HA 0.365 4.485 4.120 0.000 0.000 0.296 149 V C 0.177 176.234 176.094 -0.061 0.000 1.529 149 V CA -0.249 61.901 62.300 -0.250 0.000 1.048 149 V CB 0.626 31.926 31.823 -0.871 0.000 0.878 149 V HN -0.174 nan 8.190 nan 0.000 0.442 150 Q N 0.170 119.924 119.800 -0.076 0.000 2.522 150 Q HA 0.416 4.756 4.340 0.000 0.000 0.285 150 Q C -3.085 172.831 176.000 -0.141 0.000 0.982 150 Q CA -1.664 54.100 55.803 -0.064 0.000 0.805 150 Q CB 3.209 31.929 28.738 -0.029 0.000 1.457 150 Q HN 0.068 nan 8.270 nan 0.000 0.394 151 P HA 0.060 nan 4.420 nan 0.000 0.266 151 P C -1.014 176.195 177.300 -0.151 0.000 1.419 151 P CA 0.763 63.801 63.100 -0.103 0.000 1.112 151 P CB 0.142 31.810 31.700 -0.053 0.000 1.438 152 T N 2.187 116.617 114.554 -0.207 0.000 2.977 152 T HA 0.176 4.527 4.350 0.000 0.000 0.345 152 T C 0.319 174.892 174.700 -0.211 0.000 1.562 152 T CA -0.467 61.504 62.100 -0.215 0.000 1.090 152 T CB 0.574 69.223 68.868 -0.365 0.000 1.383 152 T HN -0.192 nan 8.240 nan 0.000 0.484 153 L N 2.672 123.811 121.223 -0.140 0.000 2.395 153 L HA 0.291 4.632 4.340 0.000 0.000 0.218 153 L C 1.713 178.455 176.870 -0.213 0.000 1.130 153 L CA 1.124 55.875 54.840 -0.148 0.000 0.826 153 L CB -0.700 41.322 42.059 -0.062 0.000 0.941 153 L HN 0.732 nan 8.230 nan 0.000 0.451 154 S N 0.327 115.906 115.700 -0.202 0.000 2.558 154 S HA 0.004 4.474 4.470 0.000 0.000 0.291 154 S C -1.492 172.961 174.600 -0.245 0.000 1.306 154 S CA -0.754 57.251 58.200 -0.325 0.000 1.056 154 S CB 0.636 63.927 63.200 0.152 0.000 0.836 154 S HN 0.048 nan 8.310 nan 0.000 0.504 155 P HA 0.250 nan 4.420 nan 0.000 0.241 155 P C 0.279 177.243 177.300 -0.560 0.000 1.191 155 P CA 0.675 63.503 63.100 -0.454 0.000 0.771 155 P CB -0.247 31.345 31.700 -0.180 0.000 0.929 156 G N 0.365 108.962 108.800 -0.339 0.000 3.187 156 G HA2 -0.121 3.839 3.960 0.000 0.000 0.682 156 G HA3 -0.121 3.839 3.960 0.000 0.000 0.682 156 G C 0.026 174.924 174.900 -0.004 0.000 1.266 156 G CA -0.499 44.578 45.100 -0.037 0.000 0.902 156 G HN -0.122 nan 8.290 nan 0.000 0.589 157 D N 0.950 121.346 120.400 -0.007 0.000 2.191 157 D HA -0.175 4.465 4.640 0.000 0.000 0.195 157 D C 2.396 178.720 176.300 0.039 0.000 1.003 157 D CA 1.341 55.347 54.000 0.011 0.000 0.867 157 D CB 0.174 40.972 40.800 -0.003 0.000 0.926 157 D HN 0.431 nan 8.370 nan 0.000 0.450 158 R N -0.054 120.469 120.500 0.037 0.000 2.093 158 R HA 0.005 4.345 4.340 0.000 0.000 0.224 158 R C 2.360 178.632 176.300 -0.047 0.000 1.101 158 R CA 0.151 56.261 56.100 0.016 0.000 0.979 158 R CB -0.836 29.495 30.300 0.052 0.000 0.877 158 R HN 0.244 nan 8.270 nan 0.000 0.441 159 L N -0.033 121.150 121.223 -0.067 0.000 2.109 159 L HA -0.110 4.230 4.340 0.000 0.000 0.207 159 L C 2.132 178.821 176.870 -0.303 0.000 1.086 159 L CA 1.470 56.149 54.840 -0.267 0.000 0.760 159 L CB -0.633 41.184 42.059 -0.403 0.000 0.910 159 L HN 0.059 nan 8.230 nan 0.000 0.437 160 Y N 0.704 120.822 120.300 -0.303 0.000 2.181 160 Y HA -0.251 4.300 4.550 0.000 0.000 0.288 160 Y C 2.419 178.101 175.900 -0.363 0.000 1.146 160 Y CA 2.144 60.049 58.100 -0.326 0.000 1.164 160 Y CB -0.124 38.202 38.460 -0.223 0.000 0.982 160 Y HN 0.353 nan 8.280 nan 0.000 0.515 161 E N -0.483 119.571 120.200 -0.243 0.000 2.153 161 E HA -0.197 4.153 4.350 0.000 0.000 0.194 161 E C 2.034 178.401 176.600 -0.388 0.000 0.988 161 E CA 1.253 57.476 56.400 -0.294 0.000 0.811 161 E CB -0.085 29.533 29.700 -0.136 0.000 0.746 161 E HN 0.419 nan 8.360 nan 0.000 0.466 162 I N 1.137 121.476 120.570 -0.386 0.000 2.163 162 I HA -0.217 3.953 4.170 0.000 0.000 0.240 162 I C 2.644 178.293 176.117 -0.780 0.000 1.081 162 I CA 1.141 62.195 61.300 -0.409 0.000 1.353 162 I CB -1.186 36.623 38.000 -0.318 0.000 1.054 162 I HN 0.229 nan 8.210 nan 0.000 0.407 163 I N -0.966 118.936 120.570 -1.114 0.000 2.614 163 I HA -0.206 3.965 4.170 0.000 0.000 0.258 163 I C 2.193 177.563 176.117 -1.246 0.000 1.189 163 I CA 1.220 61.503 61.300 -1.694 0.000 1.462 163 I CB -0.582 36.636 38.000 -1.302 0.000 1.092 163 I HN 0.222 nan 8.210 nan 0.000 0.442 164 Q N 0.650 119.713 119.800 -1.228 0.000 2.369 164 Q HA -0.106 4.235 4.340 0.000 0.000 0.206 164 Q C 1.900 177.545 176.000 -0.591 0.000 0.963 164 Q CA 1.511 56.475 55.803 -1.398 0.000 0.894 164 Q CB 0.029 28.068 28.738 -1.165 0.000 0.965 164 Q HN 0.514 nan 8.270 nan 0.000 0.475 165 T N 0.045 114.351 114.554 -0.413 0.000 3.113 165 T HA -0.040 4.310 4.350 0.000 0.000 0.256 165 T C -0.196 174.615 174.700 0.184 0.000 1.131 165 T CA -0.021 62.024 62.100 -0.091 0.000 1.074 165 T CB 0.056 68.890 68.868 -0.058 0.000 0.944 165 T HN 0.189 nan 8.240 nan 0.000 0.516 166 W N 1.540 122.821 121.300 -0.032 0.000 2.086 166 W HA 0.304 4.964 4.660 0.000 0.000 0.355 166 W C 1.574 178.151 176.519 0.096 0.000 1.313 166 W CA -1.378 56.004 57.345 0.062 0.000 1.358 166 W CB -0.083 29.442 29.460 0.108 0.000 1.166 166 W HN 0.001 nan 8.180 nan 0.000 0.630 167 S N -0.411 115.472 115.700 0.305 0.000 2.558 167 S HA -0.027 4.443 4.470 0.000 0.000 0.217 167 S C 0.877 175.461 174.600 -0.027 0.000 0.975 167 S CA 0.553 58.821 58.200 0.113 0.000 0.912 167 S CB -0.218 63.002 63.200 0.033 0.000 0.776 167 S HN 0.512 nan 8.310 nan 0.000 0.526 168 H N -0.691 118.408 119.070 0.048 0.000 2.755 168 H HA 0.220 4.777 4.556 0.000 0.000 0.273 168 H C -0.526 174.824 175.328 0.037 0.000 1.055 168 H CA -0.444 55.532 56.048 -0.120 0.000 1.191 168 H CB 0.281 29.750 29.762 -0.488 0.000 1.536 168 H HN 0.420 nan 8.280 nan 0.000 0.529 169 Y N 2.857 123.260 120.300 0.172 0.000 2.544 169 Y HA 0.101 4.651 4.550 0.000 0.000 0.330 169 Y C 0.305 176.236 175.900 0.051 0.000 1.136 169 Y CA 0.269 58.432 58.100 0.104 0.000 1.417 169 Y CB 0.252 38.727 38.460 0.024 0.000 1.229 169 Y HN 0.071 nan 8.280 nan 0.000 0.532 170 R N 5.148 125.271 120.500 -0.628 0.000 3.072 170 R HA 0.580 4.920 4.340 0.000 0.000 0.293 170 R C -2.070 174.021 176.300 -0.348 0.000 1.210 170 R CA -0.121 55.742 56.100 -0.394 0.000 1.121 170 R CB -0.027 30.198 30.300 -0.126 0.000 1.286 170 R HN 0.786 nan 8.270 nan 0.000 0.393 171 A N 0.000 122.579 122.820 -0.402 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 171 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486