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 3olk_1_C 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 -0.016 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 3.092 123.480 120.400 -0.020 0.000 2.225 2 D HA 0.523 5.166 4.640 0.004 0.000 0.249 2 D C -1.531 174.757 176.300 -0.022 0.000 1.052 2 D CA -1.784 52.204 54.000 -0.020 0.000 0.909 2 D CB 1.350 42.136 40.800 -0.023 0.000 1.186 2 D HN 0.209 nan 8.370 nan 0.000 0.431 3 P HA 0.302 nan 4.420 nan 0.000 0.290 3 P C -2.440 174.852 177.300 -0.013 0.000 1.519 3 P CA -0.439 62.653 63.100 -0.013 0.000 1.189 3 P CB 0.040 31.735 31.700 -0.008 0.000 1.569 4 P HA 0.219 nan 4.420 nan 0.000 0.268 4 P C -0.410 176.882 177.300 -0.014 0.000 1.204 4 P CA 0.157 63.246 63.100 -0.017 0.000 0.768 4 P CB 0.953 32.639 31.700 -0.024 0.000 0.842 5 A N 2.565 125.380 122.820 -0.007 0.000 2.279 5 A HA 0.379 4.702 4.320 0.004 0.000 0.306 5 A C 1.201 178.783 177.584 -0.004 0.000 1.300 5 A CA -0.509 51.529 52.037 0.000 0.000 0.925 5 A CB -0.507 18.496 19.000 0.004 0.000 1.152 5 A HN 0.773 nan 8.150 nan 0.000 0.544 6 c N 0.944 119.544 118.600 -0.001 0.000 3.364 6 c HA 0.495 5.067 4.570 0.004 0.000 0.340 6 c C 1.221 175.307 174.090 -0.006 0.000 1.336 6 c CA -0.023 56.300 56.329 -0.010 0.000 1.778 6 c CB -0.844 41.654 42.510 -0.020 0.000 2.398 6 c HN 0.861 nan 8.230 nan 0.000 0.667 7 G N 1.222 110.033 108.800 0.018 0.000 2.351 7 G HA2 0.438 4.400 3.960 0.004 0.000 0.287 7 G HA3 0.438 4.400 3.960 0.004 0.000 0.287 7 G C -0.094 174.798 174.900 -0.013 0.000 1.159 7 G CA 0.119 45.226 45.100 0.011 0.000 0.929 7 G HN 0.345 nan 8.290 nan 0.000 0.435 8 S N 2.499 118.171 115.700 -0.047 0.000 2.312 8 S HA 0.325 4.797 4.470 0.004 0.000 0.211 8 S C 0.311 174.855 174.600 -0.093 0.000 1.315 8 S CA -0.384 57.781 58.200 -0.057 0.000 1.267 8 S CB -0.381 62.782 63.200 -0.062 0.000 1.072 8 S HN 0.505 nan 8.310 nan 0.000 0.490 9 I N 1.708 122.237 120.570 -0.068 0.000 2.359 9 I HA 0.324 4.496 4.170 0.004 0.000 0.294 9 I C -0.072 176.009 176.117 -0.060 0.000 0.987 9 I CA -0.817 60.434 61.300 -0.081 0.000 1.225 9 I CB 1.759 39.752 38.000 -0.011 0.000 1.366 9 I HN -0.008 nan 8.210 nan 0.000 0.466 10 V N 8.774 128.598 119.914 -0.150 0.000 2.470 10 V HA 0.131 4.253 4.120 0.004 0.000 0.276 10 V C -2.058 174.134 176.094 0.162 0.000 1.040 10 V CA -1.266 60.998 62.300 -0.060 0.000 1.008 10 V CB 0.305 31.966 31.823 -0.270 0.000 0.990 10 V HN 0.576 nan 8.190 nan 0.000 0.477 11 P HA 0.284 nan 4.420 nan 0.000 0.274 11 P C 0.733 178.085 177.300 0.086 0.000 1.237 11 P CA -0.450 62.729 63.100 0.131 0.000 0.793 11 P CB 0.727 32.458 31.700 0.051 0.000 0.977 12 R N 1.191 121.660 120.500 -0.051 0.000 2.115 12 R HA -0.221 4.122 4.340 0.004 0.000 0.239 12 R C 2.183 178.079 176.300 -0.673 0.000 1.133 12 R CA 1.749 57.523 56.100 -0.545 0.000 0.935 12 R CB -0.539 29.556 30.300 -0.341 0.000 0.853 12 R HN 0.462 nan 8.270 nan 0.000 0.433 13 R N 0.616 120.929 120.500 -0.312 0.000 2.119 13 R HA -0.216 4.126 4.340 0.004 0.000 0.246 13 R C 2.301 178.508 176.300 -0.154 0.000 1.146 13 R CA 1.794 57.764 56.100 -0.217 0.000 0.962 13 R CB -0.271 29.963 30.300 -0.110 0.000 0.863 13 R HN 0.405 nan 8.270 nan 0.000 0.442 14 E N -0.100 120.059 120.200 -0.067 0.000 2.110 14 E HA -0.181 4.172 4.350 0.004 0.000 0.193 14 E C 1.418 178.116 176.600 0.163 0.000 0.988 14 E CA 1.305 57.738 56.400 0.056 0.000 0.804 14 E CB -0.032 29.732 29.700 0.108 0.000 0.745 14 E HN 0.552 nan 8.360 nan 0.000 0.458 15 W N -0.138 121.230 121.300 0.113 0.000 3.316 15 W HA 0.333 4.996 4.660 0.004 0.000 0.327 15 W C -0.504 176.055 176.519 0.067 0.000 1.232 15 W CA -0.316 57.105 57.345 0.127 0.000 1.805 15 W CB -0.284 29.300 29.460 0.207 0.000 1.090 15 W HN -0.107 nan 8.180 nan 0.000 0.654 16 R N 0.787 121.197 120.500 -0.150 0.000 3.144 16 R HA -0.114 4.228 4.340 0.004 0.000 0.255 16 R C 0.229 176.317 176.300 -0.353 0.000 0.949 16 R CA 0.598 56.581 56.100 -0.194 0.000 0.649 16 R CB -1.979 28.307 30.300 -0.023 0.000 1.229 16 R HN 0.253 nan 8.270 nan 0.000 0.440 17 A N 1.178 123.485 122.820 -0.855 0.000 2.351 17 A HA 0.521 4.844 4.320 0.004 0.000 0.257 17 A C 0.649 178.011 177.584 -0.369 0.000 1.087 17 A CA -0.433 51.042 52.037 -0.935 0.000 0.798 17 A CB 0.503 18.578 19.000 -1.541 0.000 1.033 17 A HN 0.350 nan 8.150 nan 0.000 0.488 18 L N 1.311 122.431 121.223 -0.172 0.000 2.417 18 L HA 0.407 4.749 4.340 0.004 0.000 0.268 18 L C 1.104 177.925 176.870 -0.082 0.000 1.158 18 L CA -0.425 54.368 54.840 -0.077 0.000 0.819 18 L CB 0.974 43.033 42.059 0.000 0.000 1.112 18 L HN 0.842 nan 8.230 nan 0.000 0.458 19 A N 2.479 125.263 122.820 -0.060 0.000 2.511 19 A HA 0.177 4.500 4.320 0.004 0.000 0.242 19 A C 0.360 177.935 177.584 -0.015 0.000 1.069 19 A CA 0.079 52.087 52.037 -0.048 0.000 0.763 19 A CB 0.316 19.295 19.000 -0.035 0.000 1.001 19 A HN 0.673 nan 8.150 nan 0.000 0.498 20 S N 0.836 116.529 115.700 -0.012 0.000 2.592 20 S HA 0.222 4.694 4.470 0.004 0.000 0.271 20 S C 0.651 175.255 174.600 0.008 0.000 1.326 20 S CA -0.131 58.075 58.200 0.011 0.000 1.024 20 S CB 0.393 63.599 63.200 0.009 0.000 0.921 20 S HN 0.686 nan 8.310 nan 0.000 0.527 21 E N 1.017 121.225 120.200 0.015 0.000 2.601 21 E HA 0.167 4.520 4.350 0.004 0.000 0.219 21 E C -0.456 176.142 176.600 -0.003 0.000 0.964 21 E CA -0.240 56.165 56.400 0.008 0.000 1.050 21 E CB 0.500 30.210 29.700 0.018 0.000 1.068 21 E HN 0.550 nan 8.360 nan 0.000 0.496 22 c N 1.675 120.271 118.600 -0.007 0.000 2.637 22 c HA 0.227 4.800 4.570 0.004 0.000 0.418 22 c C 1.535 175.612 174.090 -0.021 0.000 1.319 22 c CA -0.280 56.033 56.329 -0.026 0.000 1.949 22 c CB 0.065 42.555 42.510 -0.034 0.000 2.639 22 c HN 0.386 nan 8.230 nan 0.000 0.594 23 R N 0.663 121.147 120.500 -0.027 0.000 2.513 23 R HA 0.166 4.508 4.340 0.004 0.000 0.245 23 R C 0.475 176.764 176.300 -0.017 0.000 0.908 23 R CA -0.136 55.954 56.100 -0.018 0.000 1.023 23 R CB -0.185 30.106 30.300 -0.015 0.000 1.338 23 R HN 0.796 nan 8.270 nan 0.000 0.575 24 E N 1.615 121.798 120.200 -0.028 0.000 2.404 24 E HA 0.084 4.436 4.350 0.004 0.000 0.261 24 E C -0.489 176.105 176.600 -0.010 0.000 1.074 24 E CA 0.146 56.531 56.400 -0.024 0.000 0.917 24 E CB 0.707 30.382 29.700 -0.041 0.000 0.965 24 E HN -0.047 nan 8.360 nan 0.000 0.433 25 R N 2.441 122.941 120.500 0.001 0.000 2.778 25 R HA 0.456 4.799 4.340 0.004 0.000 0.277 25 R C -0.646 175.672 176.300 0.030 0.000 0.977 25 R CA -0.884 55.227 56.100 0.019 0.000 0.950 25 R CB 1.205 31.519 30.300 0.023 0.000 1.165 25 R HN 0.463 nan 8.270 nan 0.000 0.474 26 L N 1.056 122.313 121.223 0.055 0.000 2.379 26 L HA 0.386 4.729 4.340 0.004 0.000 0.269 26 L C 0.360 177.271 176.870 0.069 0.000 1.084 26 L CA -0.508 54.377 54.840 0.076 0.000 0.802 26 L CB 1.767 43.898 42.059 0.120 0.000 1.175 26 L HN 0.722 nan 8.230 nan 0.000 0.448 27 T N -0.483 114.111 114.554 0.066 0.000 2.770 27 T HA 0.448 4.801 4.350 0.004 0.000 0.297 27 T C -0.171 174.565 174.700 0.059 0.000 0.997 27 T CA -1.001 61.130 62.100 0.052 0.000 0.949 27 T CB 0.717 69.608 68.868 0.038 0.000 0.941 27 T HN 0.645 nan 8.240 nan 0.000 0.457 28 R N 3.017 123.546 120.500 0.049 0.000 2.490 28 R HA 0.597 4.939 4.340 0.004 0.000 0.278 28 R C -2.207 174.103 176.300 0.016 0.000 1.069 28 R CA -1.534 54.586 56.100 0.033 0.000 1.080 28 R CB -0.264 30.041 30.300 0.008 0.000 1.030 28 R HN 0.408 nan 8.270 nan 0.000 0.491 29 P HA 0.083 nan 4.420 nan 0.000 0.282 29 P C -0.462 176.865 177.300 0.045 0.000 1.262 29 P CA -0.466 62.637 63.100 0.006 0.000 0.773 29 P CB 1.215 32.910 31.700 -0.008 0.000 0.879 30 V N 4.564 124.520 119.914 0.069 0.000 2.811 30 V HA 0.143 4.265 4.120 0.004 0.000 0.302 30 V C 1.983 178.149 176.094 0.121 0.000 1.063 30 V CA 0.005 62.385 62.300 0.133 0.000 1.088 30 V CB 0.974 32.911 31.823 0.190 0.000 0.982 30 V HN 0.678 nan 8.190 nan 0.000 0.485 31 R N 1.491 122.078 120.500 0.144 0.000 2.335 31 R HA 0.192 4.535 4.340 0.004 0.000 0.210 31 R C -0.700 175.509 176.300 -0.151 0.000 0.892 31 R CA 0.087 56.171 56.100 -0.027 0.000 1.048 31 R CB 0.413 30.616 30.300 -0.163 0.000 1.067 31 R HN 0.700 nan 8.270 nan 0.000 0.524 32 Y N -0.590 119.880 120.300 0.283 0.000 2.425 32 Y HA 0.444 4.996 4.550 0.003 0.000 0.344 32 Y C -0.585 175.504 175.900 0.314 0.000 0.969 32 Y CA -0.969 57.337 58.100 0.344 0.000 1.052 32 Y CB 2.428 41.162 38.460 0.456 0.000 1.215 32 Y HN -0.357 nan 8.280 nan 0.000 0.451 33 V N 3.999 124.196 119.914 0.472 0.000 2.540 33 V HA 0.539 4.661 4.120 0.004 0.000 0.302 33 V C -0.873 175.410 176.094 0.315 0.000 1.035 33 V CA -0.873 61.635 62.300 0.347 0.000 0.873 33 V CB 1.851 33.854 31.823 0.300 0.000 0.992 33 V HN 0.529 nan 8.190 nan 0.000 0.428 34 V N 5.570 125.624 119.914 0.235 0.000 2.409 34 V HA 0.461 4.584 4.120 0.004 0.000 0.291 34 V C -0.244 175.929 176.094 0.132 0.000 1.020 34 V CA -0.604 61.803 62.300 0.178 0.000 0.848 34 V CB 2.015 33.959 31.823 0.200 0.000 0.990 34 V HN 0.615 nan 8.190 nan 0.000 0.430 35 V N 4.912 124.922 119.914 0.160 0.000 2.407 35 V HA 0.724 4.846 4.120 0.004 0.000 0.278 35 V C 0.365 176.547 176.094 0.147 0.000 1.037 35 V CA -0.051 62.349 62.300 0.166 0.000 0.900 35 V CB 1.473 33.390 31.823 0.157 0.000 0.983 35 V HN 1.045 nan 8.190 nan 0.000 0.459 36 S N 3.276 119.065 115.700 0.149 0.000 2.806 36 S HA 0.857 5.330 4.470 0.004 0.000 0.306 36 S C -1.025 173.738 174.600 0.273 0.000 1.167 36 S CA -0.770 57.544 58.200 0.190 0.000 0.847 36 S CB 2.422 65.693 63.200 0.118 0.000 1.216 36 S HN 1.025 nan 8.310 nan 0.000 0.532 37 H N -1.732 117.460 119.070 0.203 0.000 2.980 37 H HA 0.569 5.128 4.556 0.004 0.000 0.367 37 H C 0.379 175.818 175.328 0.185 0.000 1.206 37 H CA -0.290 55.901 56.048 0.238 0.000 1.126 37 H CB 0.541 30.543 29.762 0.400 0.000 1.838 37 H HN 0.731 nan 8.280 nan 0.000 0.552 38 T N -2.158 112.467 114.554 0.117 0.000 3.160 38 T HA 0.269 4.621 4.350 0.004 0.000 0.257 38 T C 1.447 176.099 174.700 -0.079 0.000 1.147 38 T CA 0.641 62.792 62.100 0.084 0.000 1.064 38 T CB -0.735 68.171 68.868 0.064 0.000 0.949 38 T HN 1.354 nan 8.240 nan 0.000 0.526 39 A N -0.128 122.366 122.820 -0.543 0.000 3.100 39 A HA -0.058 4.265 4.320 0.004 0.000 0.268 39 A C 1.178 178.588 177.584 -0.290 0.000 1.227 39 A CA 1.444 53.108 52.037 -0.621 0.000 0.967 39 A CB -2.174 16.679 19.000 -0.246 0.000 1.066 39 A HN 1.142 nan 8.150 nan 0.000 0.787 40 G N -0.939 107.736 108.800 -0.209 0.000 2.940 40 G HA2 0.623 4.586 3.960 0.004 0.000 0.164 40 G HA3 0.623 4.586 3.960 0.004 0.000 0.164 40 G C 0.351 175.123 174.900 -0.215 0.000 1.326 40 G CA 0.526 45.526 45.100 -0.168 0.000 1.020 40 G HN 1.637 nan 8.290 nan 0.000 0.586 41 S N -0.387 115.196 115.700 -0.197 0.000 2.576 41 S HA 0.409 4.881 4.470 0.004 0.000 0.276 41 S C -0.048 174.440 174.600 -0.188 0.000 1.339 41 S CA -0.362 57.677 58.200 -0.269 0.000 1.039 41 S CB 0.704 63.786 63.200 -0.196 0.000 0.902 41 S HN 0.907 nan 8.310 nan 0.000 0.516 42 H N -1.172 117.848 119.070 -0.083 0.000 2.559 42 H HA 0.780 5.338 4.556 0.004 0.000 0.343 42 H C -0.050 175.261 175.328 -0.029 0.000 1.209 42 H CA -1.623 54.399 56.048 -0.044 0.000 1.287 42 H CB 0.309 30.051 29.762 -0.033 0.000 1.650 42 H HN 0.983 nan 8.280 nan 0.000 0.567 43 c N 0.893 119.610 118.600 0.196 0.000 2.608 43 c HA 0.483 5.055 4.570 0.004 0.000 0.325 43 c C -0.354 173.775 174.090 0.064 0.000 1.147 43 c CA -0.786 55.603 56.329 0.101 0.000 1.359 43 c CB 1.231 43.749 42.510 0.013 0.000 1.912 43 c HN 1.016 nan 8.230 nan 0.000 0.466 44 D N 1.238 121.666 120.400 0.047 0.000 2.559 44 D HA 0.277 4.919 4.640 0.004 0.000 0.234 44 D C 0.337 176.662 176.300 0.042 0.000 1.226 44 D CA 0.160 54.178 54.000 0.031 0.000 0.830 44 D CB 0.210 41.009 40.800 -0.002 0.000 1.028 44 D HN 0.940 nan 8.370 nan 0.000 0.492 45 T N -4.831 109.756 114.554 0.054 0.000 2.864 45 T HA 0.474 4.826 4.350 0.004 0.000 0.299 45 T C -2.559 172.197 174.700 0.093 0.000 1.166 45 T CA -1.674 60.463 62.100 0.062 0.000 1.007 45 T CB 2.290 71.187 68.868 0.048 0.000 1.219 45 T HN -0.412 nan 8.240 nan 0.000 0.506 46 P HA 0.126 nan 4.420 nan 0.000 0.223 46 P C 1.405 178.793 177.300 0.147 0.000 1.151 46 P CA 1.023 64.220 63.100 0.161 0.000 0.787 46 P CB -0.097 31.673 31.700 0.117 0.000 0.788 47 A N -0.131 122.745 122.820 0.093 0.000 1.898 47 A HA -0.103 4.219 4.320 0.004 0.000 0.214 47 A C 2.310 179.925 177.584 0.051 0.000 1.183 47 A CA 1.854 53.936 52.037 0.075 0.000 0.622 47 A CB -1.367 17.666 19.000 0.055 0.000 0.824 47 A HN 0.287 nan 8.150 nan 0.000 0.444 48 S N -0.581 115.140 115.700 0.035 0.000 2.345 48 S HA -0.187 4.285 4.470 0.004 0.000 0.219 48 S C 1.956 176.533 174.600 -0.039 0.000 1.031 48 S CA 1.335 59.540 58.200 0.009 0.000 0.984 48 S CB -1.290 61.921 63.200 0.018 0.000 0.874 48 S HN 0.534 nan 8.310 nan 0.000 0.451 49 c N 2.427 120.994 118.600 -0.055 0.000 2.413 49 c HA 0.105 4.678 4.570 0.004 0.000 0.277 49 c C 3.331 177.161 174.090 -0.432 0.000 1.265 49 c CA 0.654 56.841 56.329 -0.237 0.000 1.752 49 c CB -1.819 40.592 42.510 -0.165 0.000 1.998 49 c HN 0.752 nan 8.230 nan 0.000 0.489 50 A N -0.269 122.460 122.820 -0.150 0.000 1.940 50 A HA -0.260 4.062 4.320 0.004 0.000 0.219 50 A C 2.054 179.638 177.584 0.000 0.000 1.176 50 A CA 2.228 54.266 52.037 0.002 0.000 0.631 50 A CB -0.608 18.530 19.000 0.230 0.000 0.814 50 A HN 0.609 nan 8.150 nan 0.000 0.446 51 Q N -0.726 119.066 119.800 -0.014 0.000 2.016 51 Q HA -0.197 4.145 4.340 0.004 0.000 0.200 51 Q C 2.232 178.199 176.000 -0.055 0.000 0.978 51 Q CA 2.204 58.010 55.803 0.004 0.000 0.833 51 Q CB -0.467 28.273 28.738 0.003 0.000 0.895 51 Q HN 0.577 nan 8.270 nan 0.000 0.427 52 Q N 0.014 119.741 119.800 -0.123 0.000 2.096 52 Q HA -0.180 4.162 4.340 0.004 0.000 0.208 52 Q C 1.864 177.736 176.000 -0.215 0.000 0.993 52 Q CA 2.509 58.220 55.803 -0.153 0.000 0.862 52 Q CB -0.949 27.682 28.738 -0.178 0.000 0.915 52 Q HN 0.466 nan 8.270 nan 0.000 0.416 53 A N -0.200 122.388 122.820 -0.387 0.000 1.940 53 A HA -0.264 4.058 4.320 0.004 0.000 0.219 53 A C 2.063 179.493 177.584 -0.258 0.000 1.176 53 A CA 1.760 53.450 52.037 -0.579 0.000 0.631 53 A CB -0.593 17.707 19.000 -1.167 0.000 0.814 53 A HN 0.580 nan 8.150 nan 0.000 0.446 54 Q N -0.350 119.479 119.800 0.048 0.000 2.050 54 Q HA -0.172 4.170 4.340 0.004 0.000 0.202 54 Q C 1.925 177.995 176.000 0.117 0.000 0.980 54 Q CA 1.596 57.544 55.803 0.241 0.000 0.840 54 Q CB -0.172 28.686 28.738 0.199 0.000 0.898 54 Q HN 0.692 nan 8.270 nan 0.000 0.424 55 N N -0.123 118.598 118.700 0.035 0.000 2.084 55 N HA -0.143 4.599 4.740 0.004 0.000 0.190 55 N C 1.858 177.391 175.510 0.039 0.000 1.030 55 N CA 1.256 54.320 53.050 0.024 0.000 0.849 55 N CB -0.555 37.923 38.487 -0.015 0.000 1.012 55 N HN 0.063 nan 8.380 nan 0.000 0.423 56 V N 1.665 121.572 119.914 -0.013 0.000 2.392 56 V HA -0.220 3.903 4.120 0.004 0.000 0.249 56 V C 2.599 178.615 176.094 -0.131 0.000 1.059 56 V CA 1.600 63.883 62.300 -0.029 0.000 1.051 56 V CB -0.597 31.178 31.823 -0.079 0.000 0.658 56 V HN 0.401 nan 8.190 nan 0.000 0.455 57 Q N -0.486 119.292 119.800 -0.037 0.000 2.083 57 Q HA -0.193 4.150 4.340 0.004 0.000 0.198 57 Q C 2.511 178.578 176.000 0.112 0.000 0.969 57 Q CA 1.813 57.646 55.803 0.051 0.000 0.838 57 Q CB -0.179 28.729 28.738 0.284 0.000 0.900 57 Q HN 0.579 nan 8.270 nan 0.000 0.436 58 S N -0.329 115.447 115.700 0.127 0.000 2.365 58 S HA -0.213 4.259 4.470 0.004 0.000 0.225 58 S C 1.750 176.455 174.600 0.174 0.000 1.039 58 S CA 1.456 59.733 58.200 0.127 0.000 1.033 58 S CB -0.568 62.690 63.200 0.096 0.000 0.887 58 S HN 0.614 nan 8.310 nan 0.000 0.447 59 Y N 2.054 122.368 120.300 0.024 0.000 2.070 59 Y HA -0.170 4.382 4.550 0.004 0.000 0.280 59 Y C 2.183 178.121 175.900 0.064 0.000 1.148 59 Y CA 2.158 60.281 58.100 0.039 0.000 1.125 59 Y CB -1.439 37.061 38.460 0.067 0.000 0.975 59 Y HN 0.555 nan 8.280 nan 0.000 0.492 60 H N -1.721 117.259 119.070 -0.150 0.000 2.421 60 H HA -0.090 4.469 4.556 0.004 0.000 0.298 60 H C 2.208 177.480 175.328 -0.093 0.000 1.087 60 H CA 1.159 57.014 56.048 -0.322 0.000 1.330 60 H CB 0.220 29.940 29.762 -0.069 0.000 1.388 60 H HN 0.259 nan 8.280 nan 0.000 0.526 61 V N 0.536 120.547 119.914 0.161 0.000 2.492 61 V HA -0.086 4.037 4.120 0.004 0.000 0.241 61 V C 2.306 178.453 176.094 0.088 0.000 1.041 61 V CA 1.060 63.446 62.300 0.144 0.000 1.057 61 V CB -0.040 31.869 31.823 0.142 0.000 0.711 61 V HN 0.312 nan 8.190 nan 0.000 0.468 62 R N 0.347 120.897 120.500 0.083 0.000 2.057 62 R HA 0.009 4.351 4.340 0.004 0.000 0.224 62 R C 2.138 178.465 176.300 0.046 0.000 1.136 62 R CA 1.195 57.332 56.100 0.062 0.000 0.968 62 R CB -0.553 29.784 30.300 0.062 0.000 0.863 62 R HN 0.499 nan 8.270 nan 0.000 0.433 63 N N 1.401 120.142 118.700 0.067 0.000 2.047 63 N HA -0.090 4.653 4.740 0.004 0.000 0.193 63 N C 1.967 177.452 175.510 -0.043 0.000 1.055 63 N CA 1.209 54.294 53.050 0.058 0.000 0.847 63 N CB -0.410 38.204 38.487 0.211 0.000 1.038 63 N HN 0.128 nan 8.380 nan 0.000 0.427 64 L N 0.394 121.501 121.223 -0.194 0.000 2.552 64 L HA 0.132 4.474 4.340 0.004 0.000 0.227 64 L C 0.949 177.660 176.870 -0.264 0.000 1.146 64 L CA 0.238 54.823 54.840 -0.424 0.000 0.858 64 L CB -0.757 40.658 42.059 -1.074 0.000 0.969 64 L HN 0.287 nan 8.230 nan 0.000 0.451 65 G N -0.667 108.089 108.800 -0.073 0.000 2.273 65 G HA2 -0.252 3.710 3.960 0.004 0.000 0.280 65 G HA3 -0.252 3.710 3.960 0.004 0.000 0.280 65 G C -0.211 174.834 174.900 0.242 0.000 1.047 65 G CA -0.222 44.919 45.100 0.070 0.000 0.869 65 G HN 0.197 nan 8.290 nan 0.000 0.502 66 W N -1.234 120.057 121.300 -0.015 0.000 2.253 66 W HA 0.533 5.195 4.660 0.004 0.000 0.348 66 W C 1.914 178.434 176.519 0.002 0.000 1.229 66 W CA -1.165 56.166 57.345 -0.023 0.000 1.335 66 W CB 0.091 29.521 29.460 -0.050 0.000 1.165 66 W HN 0.549 nan 8.180 nan 0.000 0.631 67 c N -1.025 117.665 118.600 0.151 0.000 2.472 67 c HA 0.084 4.656 4.570 0.004 0.000 0.278 67 c C 0.213 174.358 174.090 0.091 0.000 1.447 67 c CA 0.662 57.036 56.329 0.074 0.000 1.773 67 c CB -1.426 41.082 42.510 -0.004 0.000 1.793 67 c HN 0.593 nan 8.230 nan 0.000 0.544 68 D N -2.363 118.129 120.400 0.153 0.000 2.993 68 D HA 0.142 4.784 4.640 0.004 0.000 0.284 68 D C -1.046 175.410 176.300 0.260 0.000 1.172 68 D CA -0.373 53.726 54.000 0.165 0.000 0.729 68 D CB 0.998 41.856 40.800 0.096 0.000 1.270 68 D HN 0.057 nan 8.370 nan 0.000 0.436 69 V N 1.818 121.878 119.914 0.243 0.000 2.720 69 V HA 0.377 4.500 4.120 0.004 0.000 0.307 69 V C 1.720 177.978 176.094 0.274 0.000 1.071 69 V CA 1.607 64.052 62.300 0.242 0.000 1.199 69 V CB 0.941 32.823 31.823 0.099 0.000 0.900 69 V HN 0.714 nan 8.190 nan 0.000 0.494 70 G N 5.664 114.757 108.800 0.488 0.000 2.422 70 G HA2 -0.179 3.784 3.960 0.004 0.000 0.218 70 G HA3 -0.179 3.784 3.960 0.004 0.000 0.218 70 G C 0.300 175.173 174.900 -0.046 0.000 1.146 70 G CA 0.606 45.748 45.100 0.070 0.000 0.769 70 G HN 0.726 nan 8.290 nan 0.000 0.547 71 Y N 0.580 121.021 120.300 0.235 0.000 2.397 71 Y HA 0.210 4.763 4.550 0.004 0.000 0.335 71 Y C 1.604 177.471 175.900 -0.056 0.000 1.213 71 Y CA -0.705 57.437 58.100 0.069 0.000 1.391 71 Y CB 0.407 38.882 38.460 0.025 0.000 1.293 71 Y HN -0.074 nan 8.280 nan 0.000 0.557 72 N N 0.897 119.589 118.700 -0.014 0.000 2.250 72 N HA -0.022 4.721 4.740 0.004 0.000 0.181 72 N C -0.714 174.351 175.510 -0.743 0.000 1.017 72 N CA 1.171 54.013 53.050 -0.348 0.000 0.866 72 N CB 0.123 38.433 38.487 -0.295 0.000 0.985 72 N HN 0.397 nan 8.380 nan 0.000 0.429 73 F N -0.399 119.489 119.950 -0.103 0.000 2.645 73 F HA 0.484 5.013 4.527 0.004 0.000 0.310 73 F C -0.918 174.793 175.800 -0.148 0.000 1.102 73 F CA -0.844 57.057 58.000 -0.164 0.000 0.952 73 F CB 1.398 40.217 39.000 -0.303 0.000 1.326 73 F HN -0.330 nan 8.300 nan 0.000 0.456 74 L N 3.562 124.814 121.223 0.047 0.000 2.408 74 L HA 0.572 4.915 4.340 0.004 0.000 0.268 74 L C -1.134 175.683 176.870 -0.088 0.000 0.986 74 L CA -0.433 54.348 54.840 -0.099 0.000 0.820 74 L CB 1.855 43.823 42.059 -0.153 0.000 1.303 74 L HN 0.291 nan 8.230 nan 0.000 0.411 75 I N 2.069 122.484 120.570 -0.257 0.000 2.321 75 I HA 0.517 4.689 4.170 0.004 0.000 0.291 75 I C 0.785 176.837 176.117 -0.108 0.000 0.998 75 I CA -0.205 60.913 61.300 -0.303 0.000 1.227 75 I CB 1.052 38.534 38.000 -0.864 0.000 1.368 75 I HN 0.654 nan 8.210 nan 0.000 0.466 76 G N 4.478 113.314 108.800 0.061 0.000 2.488 76 G HA2 0.386 4.348 3.960 0.004 0.000 0.318 76 G HA3 0.386 4.348 3.960 0.004 0.000 0.318 76 G C 0.380 175.345 174.900 0.107 0.000 1.188 76 G CA -0.333 44.835 45.100 0.113 0.000 0.944 76 G HN 0.676 nan 8.290 nan 0.000 0.495 77 E N -0.195 120.074 120.200 0.115 0.000 2.489 77 E HA -0.063 4.290 4.350 0.004 0.000 0.193 77 E C 0.934 177.576 176.600 0.070 0.000 1.057 77 E CA 0.396 56.857 56.400 0.102 0.000 0.866 77 E CB 0.380 30.127 29.700 0.079 0.000 0.916 77 E HN 0.652 nan 8.360 nan 0.000 0.500 78 D N -0.187 120.263 120.400 0.085 0.000 2.355 78 D HA -0.022 4.620 4.640 0.004 0.000 0.218 78 D C 1.362 177.695 176.300 0.055 0.000 1.004 78 D CA 0.812 54.857 54.000 0.074 0.000 0.880 78 D CB 0.116 40.981 40.800 0.109 0.000 0.911 78 D HN 0.171 nan 8.370 nan 0.000 0.528 79 G N -0.106 108.725 108.800 0.052 0.000 2.159 79 G HA2 -0.197 3.765 3.960 0.004 0.000 0.227 79 G HA3 -0.197 3.765 3.960 0.004 0.000 0.227 79 G C -0.082 174.804 174.900 -0.023 0.000 0.986 79 G CA 0.216 45.325 45.100 0.016 0.000 0.651 79 G HN 0.385 nan 8.290 nan 0.000 0.523 80 L N 0.015 121.223 121.223 -0.023 0.000 2.322 80 L HA 0.800 5.142 4.340 0.004 0.000 0.269 80 L C 0.362 177.106 176.870 -0.211 0.000 1.012 80 L CA -1.513 53.235 54.840 -0.154 0.000 0.815 80 L CB 2.053 43.953 42.059 -0.265 0.000 1.295 80 L HN -0.106 nan 8.230 nan 0.000 0.438 81 V N 1.131 120.864 119.914 -0.301 0.000 2.427 81 V HA 0.312 4.434 4.120 0.004 0.000 0.286 81 V C -0.895 174.976 176.094 -0.371 0.000 1.034 81 V CA -0.423 61.729 62.300 -0.248 0.000 0.893 81 V CB 1.197 32.874 31.823 -0.243 0.000 0.982 81 V HN 0.381 nan 8.190 nan 0.000 0.452 82 Y N 2.195 122.443 120.300 -0.087 0.000 2.328 82 Y HA 0.331 4.883 4.550 0.004 0.000 0.337 82 Y C 0.654 176.585 175.900 0.052 0.000 1.008 82 Y CA -0.531 57.506 58.100 -0.105 0.000 1.129 82 Y CB 1.199 39.388 38.460 -0.451 0.000 1.185 82 Y HN 0.652 nan 8.280 nan 0.000 0.476 83 E N 2.617 123.020 120.200 0.337 0.000 2.328 83 E HA 0.192 4.544 4.350 0.004 0.000 0.265 83 E C 0.328 177.097 176.600 0.280 0.000 1.057 83 E CA 0.087 56.677 56.400 0.315 0.000 0.916 83 E CB 0.435 30.314 29.700 0.300 0.000 0.993 83 E HN 0.946 nan 8.360 nan 0.000 0.446 84 G N 4.245 113.002 108.800 -0.071 0.000 3.380 84 G HA2 -0.006 3.956 3.960 0.004 0.000 0.188 84 G HA3 -0.006 3.956 3.960 0.004 0.000 0.188 84 G C 0.767 175.616 174.900 -0.086 0.000 1.892 84 G CA -0.321 44.773 45.100 -0.010 0.000 0.912 84 G HN 0.571 nan 8.290 nan 0.000 0.609 85 R N 0.255 120.646 120.500 -0.181 0.000 2.236 85 R HA 0.232 4.575 4.340 0.004 0.000 0.208 85 R C 1.368 177.506 176.300 -0.270 0.000 1.036 85 R CA 0.661 56.674 56.100 -0.146 0.000 1.001 85 R CB -0.273 29.975 30.300 -0.088 0.000 0.896 85 R HN 0.773 nan 8.270 nan 0.000 0.464 86 G N 0.073 108.480 108.800 -0.655 0.000 2.615 86 G HA2 -0.287 3.675 3.960 0.004 0.000 0.218 86 G HA3 -0.287 3.675 3.960 0.004 0.000 0.218 86 G C -0.005 174.586 174.900 -0.514 0.000 1.339 86 G CA -0.125 44.474 45.100 -0.835 0.000 0.884 86 G HN 0.398 nan 8.290 nan 0.000 0.559 87 W N 0.177 121.480 121.300 0.006 0.000 2.584 87 W HA 0.159 4.821 4.660 0.004 0.000 0.264 87 W C 2.375 178.933 176.519 0.064 0.000 1.264 87 W CA 0.774 58.200 57.345 0.135 0.000 1.306 87 W CB 0.058 29.631 29.460 0.188 0.000 1.110 87 W HN 0.546 nan 8.180 nan 0.000 0.606 88 N N -0.533 118.313 118.700 0.244 0.000 2.250 88 N HA 0.073 4.815 4.740 0.004 0.000 0.190 88 N C 0.079 175.641 175.510 0.086 0.000 1.116 88 N CA 0.035 53.177 53.050 0.154 0.000 0.881 88 N CB 0.433 38.996 38.487 0.126 0.000 1.006 88 N HN -0.183 nan 8.380 nan 0.000 0.491 89 I N 1.697 122.297 120.570 0.050 0.000 2.353 89 I HA 0.132 4.304 4.170 0.004 0.000 0.293 89 I C 0.422 176.551 176.117 0.020 0.000 0.992 89 I CA -0.772 60.539 61.300 0.018 0.000 1.268 89 I CB 1.235 39.229 38.000 -0.010 0.000 1.387 89 I HN 0.062 nan 8.210 nan 0.000 0.478 90 K N 4.494 124.902 120.400 0.013 0.000 2.436 90 K HA 0.242 4.564 4.320 0.004 0.000 0.282 90 K C 0.463 177.052 176.600 -0.019 0.000 1.044 90 K CA -0.030 56.265 56.287 0.013 0.000 1.028 90 K CB 0.555 33.044 32.500 -0.018 0.000 0.919 90 K HN 0.877 nan 8.250 nan 0.000 0.474 91 G N 2.031 110.857 108.800 0.044 0.000 2.588 91 G HA2 0.490 4.452 3.960 0.004 0.000 0.281 91 G HA3 0.490 4.452 3.960 0.004 0.000 0.281 91 G C -0.977 173.828 174.900 -0.158 0.000 1.236 91 G CA -0.536 44.592 45.100 0.046 0.000 0.969 91 G HN 0.708 nan 8.290 nan 0.000 0.504 92 A N -0.315 122.360 122.820 -0.242 0.000 2.842 92 A HA 0.610 4.932 4.320 0.004 0.000 0.339 92 A C 0.038 177.443 177.584 -0.299 0.000 1.177 92 A CA -0.328 51.413 52.037 -0.494 0.000 0.797 92 A CB -0.019 18.363 19.000 -1.029 0.000 1.094 92 A HN 0.988 nan 8.150 nan 0.000 0.474 93 H N -1.901 117.113 119.070 -0.093 0.000 3.794 93 H HA 0.574 5.132 4.556 0.004 0.000 0.258 93 H C 0.491 175.833 175.328 0.023 0.000 1.120 93 H CA 0.636 56.668 56.048 -0.026 0.000 1.166 93 H CB 0.622 30.414 29.762 0.051 0.000 1.517 93 H HN 0.543 nan 8.280 nan 0.000 0.615 94 A N 0.831 123.543 122.820 -0.181 0.000 2.573 94 A HA 0.689 5.012 4.320 0.004 0.000 0.269 94 A C 0.848 178.508 177.584 0.127 0.000 0.901 94 A CA 0.082 52.188 52.037 0.115 0.000 1.066 94 A CB -0.430 18.698 19.000 0.214 0.000 1.221 94 A HN 1.073 nan 8.150 nan 0.000 0.483 95 G N 0.624 109.449 108.800 0.043 0.000 2.730 95 G HA2 -0.082 3.881 3.960 0.004 0.000 0.686 95 G HA3 -0.082 3.881 3.960 0.004 0.000 0.686 95 G C -1.396 173.506 174.900 0.002 0.000 1.343 95 G CA -0.199 44.934 45.100 0.054 0.000 0.826 95 G HN 0.229 nan 8.290 nan 0.000 0.582 96 P HA -0.036 nan 4.420 nan 0.000 0.225 96 P C 1.411 178.667 177.300 -0.074 0.000 1.148 96 P CA 2.003 65.071 63.100 -0.053 0.000 0.779 96 P CB 0.102 31.775 31.700 -0.045 0.000 0.780 97 T N -2.303 112.214 114.554 -0.062 0.000 3.009 97 T HA 0.021 4.374 4.350 0.004 0.000 0.258 97 T C 1.104 175.559 174.700 -0.409 0.000 1.063 97 T CA 0.826 62.791 62.100 -0.225 0.000 1.139 97 T CB -0.408 68.311 68.868 -0.248 0.000 0.890 97 T HN 0.180 nan 8.240 nan 0.000 0.471 98 W N 1.478 122.727 121.300 -0.085 0.000 2.907 98 W HA 0.292 4.954 4.660 0.003 0.000 0.271 98 W C 1.968 178.446 176.519 -0.068 0.000 1.253 98 W CA -0.594 56.700 57.345 -0.085 0.000 1.501 98 W CB -0.194 29.237 29.460 -0.048 0.000 1.047 98 W HN 0.083 nan 8.180 nan 0.000 0.610 99 N N 1.275 119.985 118.700 0.017 0.000 2.069 99 N HA -0.148 4.594 4.740 0.004 0.000 0.191 99 N C -0.778 174.737 175.510 0.009 0.000 1.031 99 N CA 1.707 54.696 53.050 -0.102 0.000 0.852 99 N CB -2.058 36.291 38.487 -0.229 0.000 1.018 99 N HN 0.128 nan 8.380 nan 0.000 0.423 100 P HA 0.006 nan 4.420 nan 0.000 0.237 100 P C 0.967 178.294 177.300 0.045 0.000 1.178 100 P CA 0.900 64.001 63.100 0.000 0.000 0.766 100 P CB -0.110 31.565 31.700 -0.042 0.000 0.876 101 I N -3.679 116.930 120.570 0.065 0.000 4.050 101 I HA 0.343 4.515 4.170 0.004 0.000 0.327 101 I C 0.005 176.322 176.117 0.333 0.000 1.473 101 I CA -0.549 60.836 61.300 0.142 0.000 1.124 101 I CB 0.267 38.266 38.000 -0.002 0.000 1.129 101 I HN -0.156 nan 8.210 nan 0.000 0.428 102 S N 0.447 116.352 115.700 0.340 0.000 2.671 102 S HA 0.673 5.146 4.470 0.004 0.000 0.277 102 S C -1.084 173.755 174.600 0.398 0.000 1.165 102 S CA -0.771 57.697 58.200 0.447 0.000 0.822 102 S CB 2.570 66.106 63.200 0.560 0.000 1.150 102 S HN 0.089 nan 8.310 nan 0.000 0.479 103 I N 1.427 122.207 120.570 0.350 0.000 2.406 103 I HA 0.524 4.696 4.170 0.004 0.000 0.290 103 I C 0.462 176.607 176.117 0.047 0.000 0.999 103 I CA -0.221 61.230 61.300 0.252 0.000 1.124 103 I CB 1.159 39.354 38.000 0.324 0.000 1.289 103 I HN 1.032 nan 8.210 nan 0.000 0.441 104 G N 7.671 116.249 108.800 -0.370 0.000 2.384 104 G HA2 0.624 4.587 3.960 0.004 0.000 0.316 104 G HA3 0.624 4.587 3.960 0.004 0.000 0.316 104 G C -0.498 174.268 174.900 -0.223 0.000 1.160 104 G CA -0.404 44.231 45.100 -0.775 0.000 0.936 104 G HN 0.604 nan 8.290 nan 0.000 0.455 105 I N 0.356 120.891 120.570 -0.058 0.000 2.377 105 I HA 0.761 4.933 4.170 0.004 0.000 0.293 105 I C -0.341 175.733 176.117 -0.071 0.000 0.987 105 I CA -0.719 60.568 61.300 -0.021 0.000 1.185 105 I CB 2.387 40.391 38.000 0.007 0.000 1.341 105 I HN 0.283 nan 8.210 nan 0.000 0.455 106 S N 5.937 121.484 115.700 -0.255 0.000 2.478 106 S HA 0.605 5.077 4.470 0.004 0.000 0.312 106 S C -0.795 173.685 174.600 -0.199 0.000 1.094 106 S CA -0.526 57.465 58.200 -0.349 0.000 1.081 106 S CB 0.587 63.017 63.200 -1.285 0.000 1.007 106 S HN 0.499 nan 8.310 nan 0.000 0.475 107 F N 4.147 124.052 119.950 -0.074 0.000 2.438 107 F HA 0.342 4.871 4.527 0.004 0.000 0.356 107 F C 0.993 176.878 175.800 0.141 0.000 1.099 107 F CA -0.417 57.593 58.000 0.015 0.000 1.185 107 F CB 0.858 39.802 39.000 -0.093 0.000 1.115 107 F HN 0.328 nan 8.300 nan 0.000 0.526 108 M N 4.294 124.022 119.600 0.213 0.000 2.341 108 M HA 0.394 4.877 4.480 0.004 0.000 0.336 108 M C 0.451 176.900 176.300 0.248 0.000 1.489 108 M CA 0.219 55.605 55.300 0.143 0.000 1.278 108 M CB -0.314 32.280 32.600 -0.009 0.000 1.657 108 M HN 0.869 nan 8.290 nan 0.000 0.455 109 G N 2.320 111.205 108.800 0.142 0.000 2.369 109 G HA2 -0.069 3.894 3.960 0.004 0.000 0.295 109 G HA3 -0.069 3.894 3.960 0.004 0.000 0.295 109 G C -1.939 172.722 174.900 -0.399 0.000 1.298 109 G CA -0.951 44.088 45.100 -0.103 0.000 0.940 109 G HN 0.546 nan 8.290 nan 0.000 0.536 110 N N -0.186 118.151 118.700 -0.606 0.000 2.446 110 N HA 0.496 5.239 4.740 0.004 0.000 0.265 110 N C -0.867 174.324 175.510 -0.530 0.000 0.975 110 N CA -0.469 52.270 53.050 -0.519 0.000 0.928 110 N CB 1.050 39.349 38.487 -0.314 0.000 1.160 110 N HN 0.454 nan 8.380 nan 0.000 0.495 111 Y N 2.616 123.120 120.300 0.339 0.000 2.756 111 Y HA 0.253 4.805 4.550 0.004 0.000 0.300 111 Y C 1.636 177.608 175.900 0.122 0.000 1.113 111 Y CA -0.361 57.856 58.100 0.196 0.000 1.291 111 Y CB 0.362 38.895 38.460 0.121 0.000 1.175 111 Y HN 0.433 nan 8.280 nan 0.000 0.534 112 M N -0.066 119.639 119.600 0.175 0.000 2.254 112 M HA -0.030 4.453 4.480 0.004 0.000 0.265 112 M C 0.299 176.641 176.300 0.070 0.000 1.066 112 M CA 1.282 56.646 55.300 0.108 0.000 1.123 112 M CB -0.168 32.484 32.600 0.086 0.000 1.388 112 M HN 0.255 nan 8.290 nan 0.000 0.425 113 N N 0.942 119.675 118.700 0.056 0.000 2.599 113 N HA 0.303 5.045 4.740 0.004 0.000 0.309 113 N C -1.028 174.512 175.510 0.049 0.000 1.743 113 N CA 0.047 53.121 53.050 0.041 0.000 0.918 113 N CB 1.062 39.560 38.487 0.019 0.000 1.339 113 N HN 0.240 nan 8.380 nan 0.000 0.493 114 R N -0.886 119.670 120.500 0.095 0.000 2.833 114 R HA 0.228 4.571 4.340 0.004 0.000 0.259 114 R C -1.022 175.424 176.300 0.244 0.000 1.047 114 R CA -0.753 55.425 56.100 0.130 0.000 0.916 114 R CB 1.232 31.593 30.300 0.101 0.000 1.259 114 R HN -0.052 nan 8.270 nan 0.000 0.482 115 V N -0.527 119.496 119.914 0.182 0.000 2.713 115 V HA 0.716 4.838 4.120 0.004 0.000 0.307 115 V C -2.313 173.891 176.094 0.184 0.000 1.052 115 V CA -2.265 60.113 62.300 0.131 0.000 0.967 115 V CB 1.172 33.017 31.823 0.037 0.000 1.019 115 V HN 0.588 nan 8.190 nan 0.000 0.459 116 P HA 0.373 nan 4.420 nan 0.000 0.278 116 P C -2.654 174.693 177.300 0.078 0.000 1.238 116 P CA -1.793 61.340 63.100 0.055 0.000 0.794 116 P CB -0.022 31.498 31.700 -0.301 0.000 0.955 117 P HA 0.040 nan 4.420 nan 0.000 0.267 117 P C -2.025 175.319 177.300 0.073 0.000 1.201 117 P CA -0.987 62.156 63.100 0.071 0.000 0.775 117 P CB -0.405 31.331 31.700 0.059 0.000 0.854 118 P HA -0.162 nan 4.420 nan 0.000 0.218 118 P C 1.554 178.885 177.300 0.053 0.000 1.146 118 P CA 1.758 64.890 63.100 0.053 0.000 0.813 118 P CB -0.184 31.536 31.700 0.034 0.000 0.778 119 R N -0.787 119.741 120.500 0.047 0.000 2.148 119 R HA 0.119 4.462 4.340 0.004 0.000 0.223 119 R C 2.048 178.376 176.300 0.047 0.000 1.088 119 R CA 1.289 57.410 56.100 0.034 0.000 0.985 119 R CB -1.237 29.078 30.300 0.025 0.000 0.880 119 R HN 0.044 nan 8.270 nan 0.000 0.451 120 A N 2.063 124.937 122.820 0.089 0.000 1.897 120 A HA 0.039 4.361 4.320 0.004 0.000 0.215 120 A C 2.261 179.963 177.584 0.196 0.000 1.181 120 A CA 0.746 52.857 52.037 0.125 0.000 0.620 120 A CB -0.371 18.759 19.000 0.216 0.000 0.821 120 A HN 0.238 nan 8.150 nan 0.000 0.443 121 L N -0.996 120.367 121.223 0.234 0.000 2.027 121 L HA -0.174 4.169 4.340 0.004 0.000 0.206 121 L C 2.884 179.818 176.870 0.107 0.000 1.074 121 L CA 1.355 56.356 54.840 0.269 0.000 0.745 121 L CB -0.510 41.673 42.059 0.207 0.000 0.898 121 L HN 0.354 nan 8.230 nan 0.000 0.433 122 R N -0.079 120.445 120.500 0.041 0.000 2.081 122 R HA -0.158 4.185 4.340 0.004 0.000 0.235 122 R C 2.430 178.703 176.300 -0.045 0.000 1.131 122 R CA 1.334 57.422 56.100 -0.020 0.000 0.960 122 R CB -0.522 29.768 30.300 -0.017 0.000 0.856 122 R HN 0.366 nan 8.270 nan 0.000 0.436 123 A N 1.459 124.256 122.820 -0.037 0.000 1.873 123 A HA -0.206 4.116 4.320 0.004 0.000 0.218 123 A C 2.419 179.934 177.584 -0.116 0.000 1.193 123 A CA 2.004 53.990 52.037 -0.084 0.000 0.629 123 A CB -0.832 18.110 19.000 -0.097 0.000 0.826 123 A HN 0.421 nan 8.150 nan 0.000 0.447 124 A N -1.281 121.484 122.820 -0.092 0.000 1.908 124 A HA -0.216 4.106 4.320 0.004 0.000 0.218 124 A C 2.158 179.684 177.584 -0.096 0.000 1.181 124 A CA 1.765 53.755 52.037 -0.077 0.000 0.627 124 A CB -0.532 18.550 19.000 0.136 0.000 0.818 124 A HN 0.576 nan 8.150 nan 0.000 0.445 125 Q N -0.577 119.131 119.800 -0.154 0.000 2.046 125 Q HA -0.199 4.144 4.340 0.004 0.000 0.200 125 Q C 1.992 177.910 176.000 -0.137 0.000 0.975 125 Q CA 1.749 57.417 55.803 -0.225 0.000 0.836 125 Q CB -0.608 27.952 28.738 -0.296 0.000 0.896 125 Q HN 0.813 nan 8.270 nan 0.000 0.428 126 N N 0.911 119.543 118.700 -0.113 0.000 2.166 126 N HA -0.170 4.572 4.740 0.004 0.000 0.186 126 N C 1.678 177.134 175.510 -0.091 0.000 1.019 126 N CA 0.649 53.645 53.050 -0.090 0.000 0.856 126 N CB -0.198 38.241 38.487 -0.080 0.000 0.993 126 N HN 0.125 nan 8.380 nan 0.000 0.426 127 L N 0.404 121.555 121.223 -0.120 0.000 2.046 127 L HA 0.005 4.347 4.340 0.004 0.000 0.208 127 L C 1.785 178.630 176.870 -0.042 0.000 1.077 127 L CA 1.590 56.344 54.840 -0.144 0.000 0.747 127 L CB -0.626 41.265 42.059 -0.279 0.000 0.896 127 L HN 0.309 nan 8.230 nan 0.000 0.432 128 L N -0.858 120.315 121.223 -0.084 0.000 2.240 128 L HA -0.031 4.311 4.340 0.004 0.000 0.211 128 L C 2.580 179.353 176.870 -0.162 0.000 1.106 128 L CA 0.735 55.485 54.840 -0.149 0.000 0.793 128 L CB -0.858 41.091 42.059 -0.183 0.000 0.927 128 L HN 0.365 nan 8.230 nan 0.000 0.446 129 A N -0.658 122.107 122.820 -0.092 0.000 1.897 129 A HA -0.230 4.092 4.320 0.004 0.000 0.215 129 A C 2.489 180.017 177.584 -0.093 0.000 1.181 129 A CA 1.493 53.490 52.037 -0.066 0.000 0.620 129 A CB -1.130 17.840 19.000 -0.050 0.000 0.821 129 A HN 0.505 nan 8.150 nan 0.000 0.443 130 c N -0.503 118.049 118.600 -0.080 0.000 2.386 130 c HA -0.078 4.494 4.570 0.004 0.000 0.279 130 c C 3.020 176.973 174.090 -0.228 0.000 1.208 130 c CA 1.551 57.832 56.329 -0.080 0.000 1.747 130 c CB -1.563 40.963 42.510 0.027 0.000 2.046 130 c HN 0.640 nan 8.230 nan 0.000 0.453 131 G N -0.251 108.344 108.800 -0.342 0.000 2.556 131 G HA2 -0.254 3.708 3.960 0.004 0.000 0.220 131 G HA3 -0.254 3.708 3.960 0.004 0.000 0.220 131 G C 1.688 176.218 174.900 -0.616 0.000 1.156 131 G CA 1.631 46.135 45.100 -0.994 0.000 0.766 131 G HN 0.507 nan 8.290 nan 0.000 0.583 132 V N 1.373 121.076 119.914 -0.353 0.000 2.358 132 V HA -0.090 4.032 4.120 0.004 0.000 0.246 132 V C 3.322 179.314 176.094 -0.170 0.000 1.047 132 V CA 2.009 64.187 62.300 -0.203 0.000 1.035 132 V CB -0.856 30.927 31.823 -0.067 0.000 0.658 132 V HN 0.514 nan 8.190 nan 0.000 0.452 133 A N -0.251 122.473 122.820 -0.159 0.000 1.940 133 A HA -0.156 4.167 4.320 0.004 0.000 0.219 133 A C 2.159 179.657 177.584 -0.143 0.000 1.176 133 A CA 1.746 53.712 52.037 -0.119 0.000 0.631 133 A CB -0.521 18.423 19.000 -0.094 0.000 0.814 133 A HN 0.524 nan 8.150 nan 0.000 0.446 134 L N -1.744 119.345 121.223 -0.223 0.000 2.395 134 L HA 0.108 4.451 4.340 0.004 0.000 0.218 134 L C 1.829 178.570 176.870 -0.216 0.000 1.130 134 L CA 0.687 55.391 54.840 -0.227 0.000 0.826 134 L CB -0.305 41.551 42.059 -0.338 0.000 0.941 134 L HN 0.627 nan 8.230 nan 0.000 0.451 135 G N -0.912 107.748 108.800 -0.234 0.000 2.157 135 G HA2 -0.296 3.667 3.960 0.004 0.000 0.239 135 G HA3 -0.296 3.667 3.960 0.004 0.000 0.239 135 G C 0.963 175.740 174.900 -0.206 0.000 0.982 135 G CA 0.372 45.369 45.100 -0.172 0.000 0.650 135 G HN 0.389 nan 8.290 nan 0.000 0.527 136 A N -0.775 121.823 122.820 -0.371 0.000 2.014 136 A HA 0.600 4.923 4.320 0.004 0.000 0.218 136 A C 1.172 178.611 177.584 -0.242 0.000 1.163 136 A CA 1.322 53.127 52.037 -0.386 0.000 0.652 136 A CB 0.032 18.491 19.000 -0.902 0.000 0.808 136 A HN 0.789 nan 8.150 nan 0.000 0.449 137 L N -1.255 119.807 121.223 -0.269 0.000 2.341 137 L HA 0.444 4.786 4.340 0.004 0.000 0.267 137 L C 0.213 177.057 176.870 -0.043 0.000 1.009 137 L CA -1.023 53.733 54.840 -0.140 0.000 0.819 137 L CB 1.750 43.640 42.059 -0.283 0.000 1.323 137 L HN 0.104 nan 8.230 nan 0.000 0.425 138 R N 0.034 120.564 120.500 0.051 0.000 2.543 138 R HA 0.048 4.391 4.340 0.004 0.000 0.277 138 R C 1.292 177.680 176.300 0.146 0.000 1.074 138 R CA 0.284 56.427 56.100 0.072 0.000 1.076 138 R CB 0.991 31.329 30.300 0.062 0.000 0.993 138 R HN 0.845 nan 8.270 nan 0.000 0.459 139 S N 1.687 117.442 115.700 0.091 0.000 2.420 139 S HA -0.188 4.284 4.470 0.004 0.000 0.237 139 S C 0.923 175.612 174.600 0.148 0.000 1.023 139 S CA 1.402 59.671 58.200 0.114 0.000 0.991 139 S CB -0.228 63.007 63.200 0.059 0.000 0.792 139 S HN 0.794 nan 8.310 nan 0.000 0.488 140 N N 0.889 119.650 118.700 0.102 0.000 2.538 140 N HA 0.116 4.859 4.740 0.004 0.000 0.291 140 N C -0.217 175.308 175.510 0.026 0.000 1.323 140 N CA -0.968 52.117 53.050 0.058 0.000 0.934 140 N CB -1.090 37.401 38.487 0.006 0.000 1.255 140 N HN 0.655 nan 8.380 nan 0.000 0.509 141 Y N -0.093 120.250 120.300 0.070 0.000 2.607 141 Y HA 0.272 4.825 4.550 0.004 0.000 0.348 141 Y C -0.100 175.851 175.900 0.085 0.000 1.261 141 Y CA -0.657 57.442 58.100 -0.002 0.000 1.480 141 Y CB 0.402 38.840 38.460 -0.036 0.000 1.358 141 Y HN 0.045 nan 8.280 nan 0.000 0.630 142 E N 1.657 121.915 120.200 0.097 0.000 2.187 142 E HA 0.516 4.869 4.350 0.004 0.000 0.268 142 E C -1.378 175.408 176.600 0.309 0.000 0.896 142 E CA -1.142 55.321 56.400 0.105 0.000 0.766 142 E CB 2.375 32.073 29.700 -0.004 0.000 1.142 142 E HN 0.517 nan 8.360 nan 0.000 0.408 143 V N 4.198 124.293 119.914 0.301 0.000 2.407 143 V HA 0.272 4.395 4.120 0.004 0.000 0.278 143 V C 0.013 176.216 176.094 0.181 0.000 1.037 143 V CA -0.590 61.930 62.300 0.368 0.000 0.900 143 V CB 0.874 33.023 31.823 0.545 0.000 0.983 143 V HN 0.514 nan 8.190 nan 0.000 0.459 144 K N 2.778 123.285 120.400 0.178 0.000 2.281 144 K HA 0.651 4.973 4.320 0.004 0.000 0.242 144 K C 0.159 176.869 176.600 0.183 0.000 0.971 144 K CA -0.452 55.871 56.287 0.060 0.000 0.834 144 K CB 2.346 34.759 32.500 -0.145 0.000 1.181 144 K HN 0.782 nan 8.250 nan 0.000 0.435 145 G N -0.427 108.535 108.800 0.270 0.000 2.400 145 G HA2 0.113 4.075 3.960 0.004 0.000 0.301 145 G HA3 0.113 4.075 3.960 0.004 0.000 0.301 145 G C 0.714 175.723 174.900 0.180 0.000 1.154 145 G CA -0.236 45.038 45.100 0.289 0.000 0.852 145 G HN 0.846 nan 8.290 nan 0.000 0.511 146 H N 1.396 120.496 119.070 0.049 0.000 2.394 146 H HA -0.208 4.350 4.556 0.004 0.000 0.297 146 H C 2.528 177.827 175.328 -0.048 0.000 1.113 146 H CA 1.772 57.834 56.048 0.023 0.000 1.277 146 H CB 0.327 30.134 29.762 0.074 0.000 1.370 146 H HN 0.614 nan 8.280 nan 0.000 0.506 147 R N 0.173 120.626 120.500 -0.078 0.000 2.280 147 R HA -0.053 4.289 4.340 0.004 0.000 0.207 147 R C 0.777 176.976 176.300 -0.169 0.000 1.043 147 R CA 1.391 57.355 56.100 -0.228 0.000 1.006 147 R CB 0.096 30.174 30.300 -0.370 0.000 0.885 147 R HN 0.348 nan 8.270 nan 0.000 0.467 148 D N 1.032 121.379 120.400 -0.089 0.000 2.347 148 D HA -0.030 4.612 4.640 0.004 0.000 0.213 148 D C 1.572 177.773 176.300 -0.165 0.000 0.985 148 D CA 1.045 55.000 54.000 -0.075 0.000 0.879 148 D CB 0.887 41.688 40.800 0.002 0.000 0.919 148 D HN 0.354 nan 8.370 nan 0.000 0.526 149 V N -3.517 116.273 119.914 -0.207 0.000 3.548 149 V HA 0.306 4.428 4.120 0.004 0.000 0.279 149 V C 0.439 176.490 176.094 -0.073 0.000 1.446 149 V CA -0.201 61.925 62.300 -0.291 0.000 1.023 149 V CB 0.723 32.077 31.823 -0.783 0.000 0.820 149 V HN -0.159 nan 8.190 nan 0.000 0.438 150 Q N 0.965 120.725 119.800 -0.067 0.000 2.462 150 Q HA 0.422 4.764 4.340 0.004 0.000 0.285 150 Q C -3.068 172.848 176.000 -0.139 0.000 1.035 150 Q CA -1.785 53.984 55.803 -0.057 0.000 0.799 150 Q CB 3.437 32.169 28.738 -0.011 0.000 1.452 150 Q HN 0.131 nan 8.270 nan 0.000 0.404 151 P HA 0.063 nan 4.420 nan 0.000 0.277 151 P C -0.755 176.458 177.300 -0.145 0.000 1.354 151 P CA 0.366 63.403 63.100 -0.105 0.000 0.891 151 P CB 0.565 32.233 31.700 -0.054 0.000 1.058 152 T N 2.064 116.501 114.554 -0.194 0.000 2.775 152 T HA 0.213 4.565 4.350 0.004 0.000 0.320 152 T C 0.762 175.361 174.700 -0.169 0.000 1.597 152 T CA -0.620 61.368 62.100 -0.186 0.000 1.022 152 T CB 0.592 69.261 68.868 -0.332 0.000 1.485 152 T HN 0.071 nan 8.240 nan 0.000 0.494 153 L N 1.433 122.605 121.223 -0.086 0.000 2.313 153 L HA 0.206 4.548 4.340 0.004 0.000 0.214 153 L C 1.707 178.486 176.870 -0.152 0.000 1.119 153 L CA 0.327 55.115 54.840 -0.087 0.000 0.809 153 L CB -0.212 41.851 42.059 0.006 0.000 0.933 153 L HN 0.656 nan 8.230 nan 0.000 0.449 154 S N 1.100 116.745 115.700 -0.092 0.000 2.573 154 S HA -0.001 4.471 4.470 0.004 0.000 0.297 154 S C -1.240 173.263 174.600 -0.161 0.000 1.280 154 S CA -0.941 57.159 58.200 -0.166 0.000 1.061 154 S CB 0.601 64.008 63.200 0.345 0.000 0.812 154 S HN 0.079 nan 8.310 nan 0.000 0.500 155 P HA 0.219 nan 4.420 nan 0.000 0.249 155 P C 0.462 177.340 177.300 -0.703 0.000 1.229 155 P CA 0.583 63.452 63.100 -0.385 0.000 0.788 155 P CB -0.544 31.085 31.700 -0.119 0.000 1.072 156 G N 0.587 109.100 108.800 -0.478 0.000 2.640 156 G HA2 -0.133 3.830 3.960 0.004 0.000 0.686 156 G HA3 -0.133 3.830 3.960 0.004 0.000 0.686 156 G C -0.276 174.608 174.900 -0.027 0.000 1.229 156 G CA -0.394 44.609 45.100 -0.161 0.000 0.796 156 G HN -0.127 nan 8.290 nan 0.000 0.654 157 D N 0.367 120.778 120.400 0.018 0.000 2.092 157 D HA -0.104 4.538 4.640 0.004 0.000 0.193 157 D C 2.647 178.971 176.300 0.040 0.000 0.994 157 D CA 1.533 55.559 54.000 0.043 0.000 0.828 157 D CB 0.090 40.908 40.800 0.029 0.000 0.963 157 D HN 0.394 nan 8.370 nan 0.000 0.450 158 R N 0.056 120.574 120.500 0.030 0.000 2.073 158 R HA -0.066 4.276 4.340 0.004 0.000 0.234 158 R C 2.289 178.540 176.300 -0.081 0.000 1.134 158 R CA 0.457 56.554 56.100 -0.005 0.000 0.952 158 R CB -1.246 29.078 30.300 0.040 0.000 0.850 158 R HN 0.262 nan 8.270 nan 0.000 0.433 159 L N 0.123 121.289 121.223 -0.096 0.000 2.109 159 L HA -0.107 4.235 4.340 0.004 0.000 0.207 159 L C 2.237 178.920 176.870 -0.311 0.000 1.086 159 L CA 1.489 56.156 54.840 -0.288 0.000 0.760 159 L CB -0.822 40.983 42.059 -0.423 0.000 0.910 159 L HN 0.096 nan 8.230 nan 0.000 0.437 160 Y N 0.673 120.797 120.300 -0.293 0.000 2.224 160 Y HA -0.262 4.290 4.550 0.003 0.000 0.289 160 Y C 2.566 178.263 175.900 -0.338 0.000 1.146 160 Y CA 2.142 60.062 58.100 -0.300 0.000 1.182 160 Y CB -0.237 38.101 38.460 -0.204 0.000 0.983 160 Y HN 0.470 nan 8.280 nan 0.000 0.524 161 E N -0.094 119.933 120.200 -0.288 0.000 2.085 161 E HA -0.224 4.128 4.350 0.004 0.000 0.194 161 E C 2.113 178.468 176.600 -0.408 0.000 0.994 161 E CA 1.833 58.041 56.400 -0.319 0.000 0.801 161 E CB -0.318 29.292 29.700 -0.149 0.000 0.743 161 E HN 0.593 nan 8.360 nan 0.000 0.453 162 I N 1.212 121.550 120.570 -0.387 0.000 2.202 162 I HA -0.239 3.934 4.170 0.004 0.000 0.242 162 I C 2.479 178.157 176.117 -0.731 0.000 1.091 162 I CA 0.955 62.026 61.300 -0.382 0.000 1.368 162 I CB -0.299 37.548 38.000 -0.255 0.000 1.058 162 I HN 0.291 nan 8.210 nan 0.000 0.410 163 I N -1.384 118.542 120.570 -1.072 0.000 2.756 163 I HA -0.232 3.940 4.170 0.004 0.000 0.262 163 I C 1.999 177.369 176.117 -1.245 0.000 1.225 163 I CA 1.344 61.666 61.300 -1.630 0.000 1.472 163 I CB -0.581 36.653 38.000 -1.277 0.000 1.094 163 I HN 0.289 nan 8.210 nan 0.000 0.454 164 Q N 1.218 120.295 119.800 -1.205 0.000 2.435 164 Q HA -0.079 4.264 4.340 0.004 0.000 0.207 164 Q C 2.100 177.728 176.000 -0.620 0.000 0.956 164 Q CA 1.686 56.654 55.803 -1.393 0.000 0.917 164 Q CB 0.024 28.088 28.738 -1.124 0.000 0.997 164 Q HN 0.803 nan 8.270 nan 0.000 0.497 165 T N -3.252 111.081 114.554 -0.369 0.000 3.057 165 T HA -0.023 4.329 4.350 0.004 0.000 0.254 165 T C 0.303 175.098 174.700 0.159 0.000 1.094 165 T CA -0.469 61.590 62.100 -0.069 0.000 1.088 165 T CB -0.016 68.841 68.868 -0.018 0.000 0.934 165 T HN 0.063 nan 8.240 nan 0.000 0.497 166 W N 2.632 123.896 121.300 -0.060 0.000 2.293 166 W HA 0.420 5.082 4.660 0.004 0.000 0.342 166 W C 1.946 178.500 176.519 0.058 0.000 1.274 166 W CA -1.077 56.289 57.345 0.034 0.000 1.290 166 W CB -0.058 29.460 29.460 0.096 0.000 1.176 166 W HN 0.155 nan 8.180 nan 0.000 0.570 167 S N 1.702 117.523 115.700 0.203 0.000 2.368 167 S HA -0.281 4.191 4.470 0.004 0.000 0.226 167 S C 1.423 175.968 174.600 -0.092 0.000 1.044 167 S CA 2.008 60.207 58.200 -0.001 0.000 1.062 167 S CB -0.286 62.839 63.200 -0.125 0.000 0.931 167 S HN 0.545 nan 8.310 nan 0.000 0.440 168 H N -1.383 117.715 119.070 0.047 0.000 2.547 168 H HA 0.233 4.791 4.556 0.004 0.000 0.266 168 H C 0.112 175.498 175.328 0.097 0.000 0.988 168 H CA 0.233 56.243 56.048 -0.062 0.000 1.147 168 H CB -0.299 29.225 29.762 -0.396 0.000 1.365 168 H HN 0.481 nan 8.280 nan 0.000 0.589 169 Y N 1.796 122.208 120.300 0.186 0.000 2.597 169 Y HA 0.179 4.731 4.550 0.004 0.000 0.336 169 Y C 0.268 176.213 175.900 0.075 0.000 1.216 169 Y CA -0.480 57.700 58.100 0.134 0.000 1.463 169 Y CB 0.335 38.830 38.460 0.059 0.000 1.303 169 Y HN 0.009 nan 8.280 nan 0.000 0.576 170 R N 4.893 124.966 120.500 -0.713 0.000 2.483 170 R HA 0.625 4.968 4.340 0.004 0.000 0.303 170 R C -0.558 175.366 176.300 -0.626 0.000 0.987 170 R CA -0.064 55.767 56.100 -0.449 0.000 0.881 170 R CB 0.510 30.723 30.300 -0.145 0.000 1.177 170 R HN 0.952 nan 8.270 nan 0.000 0.451 171 A N 0.000 122.638 122.820 -0.304 0.000 2.254 171 A HA 0.000 4.322 4.320 0.004 0.000 0.244 171 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 171 A CB 0.000 19.012 19.000 0.021 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486