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 2hps_1_A DATA FIRST_RESID 3 DATA SEQUENCE EITESERAYH LRKXKTRXQR VDVTGDGFIS REDYELIAVR IAKIAKLSAE DATA SEQUENCE KAEETRQEFL RVADQLGLAP GVRISVEEAA VNATDSLLKX KGEEKAXAVI DATA SEQUENCE QSLIXYDCID TDKDGYVSLP EFKAFLQAVG PDLTDDKAIT CFNTLDFNKN DATA SEQUENCE GQISRDEFLV TVNDFLFGLE ETALANAFYG DLVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.592 176.600 -0.013 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 4 I N 2.943 123.504 120.570 -0.016 0.000 2.533 4 I HA 0.328 4.497 4.170 -0.002 0.000 0.284 4 I C 1.533 177.646 176.117 -0.006 0.000 1.109 4 I CA 0.094 61.386 61.300 -0.013 0.000 1.412 4 I CB 1.351 39.335 38.000 -0.026 0.000 1.396 4 I HN 0.735 nan 8.210 nan 0.000 0.543 5 T N 2.012 116.566 114.554 0.001 0.000 2.788 5 T HA 0.159 4.508 4.350 -0.002 0.000 0.287 5 T C 1.064 175.770 174.700 0.009 0.000 1.007 5 T CA -0.697 61.405 62.100 0.003 0.000 1.005 5 T CB 1.194 70.064 68.868 0.004 0.000 1.012 5 T HN 0.525 nan 8.240 nan 0.000 0.530 6 E N 0.797 121.002 120.200 0.008 0.000 2.110 6 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 6 E C 2.524 179.138 176.600 0.025 0.000 0.988 6 E CA 1.724 58.131 56.400 0.012 0.000 0.804 6 E CB -0.523 29.181 29.700 0.008 0.000 0.745 6 E HN 0.863 nan 8.360 nan 0.000 0.458 7 S N 0.597 116.313 115.700 0.026 0.000 2.387 7 S HA -0.073 4.396 4.470 -0.002 0.000 0.226 7 S C 1.882 176.527 174.600 0.075 0.000 1.026 7 S CA 0.672 58.897 58.200 0.040 0.000 0.972 7 S CB -0.191 63.022 63.200 0.020 0.000 0.814 7 S HN 0.207 nan 8.310 nan 0.000 0.477 8 E N 1.396 121.635 120.200 0.064 0.000 2.077 8 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 8 E C 2.337 179.009 176.600 0.121 0.000 0.989 8 E CA 1.003 57.465 56.400 0.103 0.000 0.800 8 E CB -0.182 29.554 29.700 0.060 0.000 0.746 8 E HN 0.531 nan 8.360 nan 0.000 0.452 9 R N 0.713 121.252 120.500 0.065 0.000 2.081 9 R HA -0.141 4.197 4.340 -0.002 0.000 0.235 9 R C 2.265 178.602 176.300 0.062 0.000 1.131 9 R CA 1.281 57.410 56.100 0.048 0.000 0.960 9 R CB -0.203 30.105 30.300 0.013 0.000 0.856 9 R HN 0.147 nan 8.270 nan 0.000 0.436 10 A N 0.170 123.028 122.820 0.064 0.000 1.883 10 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 10 A C 2.039 179.666 177.584 0.072 0.000 1.186 10 A CA 1.526 53.597 52.037 0.056 0.000 0.624 10 A CB -0.962 18.074 19.000 0.060 0.000 0.822 10 A HN 0.625 nan 8.150 nan 0.000 0.444 11 Y N -0.457 119.842 120.300 -0.003 0.000 2.200 11 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 11 Y C 2.472 178.337 175.900 -0.058 0.000 1.137 11 Y CA 2.104 60.190 58.100 -0.023 0.000 1.163 11 Y CB -0.624 37.828 38.460 -0.014 0.000 0.988 11 Y HN 0.561 nan 8.280 nan 0.000 0.518 12 H N 0.221 119.167 119.070 -0.207 0.000 2.353 12 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 12 H C 2.180 177.314 175.328 -0.324 0.000 1.090 12 H CA 2.141 57.993 56.048 -0.327 0.000 1.327 12 H CB -0.219 29.443 29.762 -0.167 0.000 1.383 12 H HN 0.416 nan 8.280 nan 0.000 0.508 13 L N 0.246 121.417 121.223 -0.087 0.000 2.083 13 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 13 L C 2.996 179.750 176.870 -0.194 0.000 1.083 13 L CA 1.190 55.963 54.840 -0.111 0.000 0.752 13 L CB -0.369 41.661 42.059 -0.049 0.000 0.899 13 L HN 0.188 nan 8.230 nan 0.000 0.433 14 R N 0.643 121.015 120.500 -0.214 0.000 2.081 14 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 14 R C 1.071 177.201 176.300 -0.283 0.000 1.131 14 R CA 1.015 56.995 56.100 -0.200 0.000 0.960 14 R CB 0.095 30.310 30.300 -0.141 0.000 0.856 14 R HN 0.240 nan 8.270 nan 0.000 0.436 18 T N 1.758 116.269 114.554 -0.073 0.000 2.746 18 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 18 T C 1.171 175.838 174.700 -0.054 0.000 1.039 18 T CA 1.072 63.164 62.100 -0.014 0.000 1.142 18 T CB -0.201 68.702 68.868 0.059 0.000 0.866 18 T HN 0.234 nan 8.240 nan 0.000 0.444 22 R N 0.734 121.269 120.500 0.059 0.000 2.189 22 R HA 0.028 4.367 4.340 -0.002 0.000 0.223 22 R C 1.920 178.279 176.300 0.100 0.000 1.092 22 R CA 0.944 57.099 56.100 0.092 0.000 0.989 22 R CB -0.215 30.184 30.300 0.165 0.000 0.876 22 R HN 0.098 nan 8.270 nan 0.000 0.457 23 V N 0.783 120.766 119.914 0.115 0.000 2.788 23 V HA -0.094 4.025 4.120 -0.002 0.000 0.251 23 V C 0.770 176.922 176.094 0.097 0.000 1.068 23 V CA 0.773 63.164 62.300 0.152 0.000 1.090 23 V CB -0.442 31.506 31.823 0.209 0.000 0.710 23 V HN 0.108 nan 8.190 nan 0.000 0.467 24 D N 0.585 121.023 120.400 0.064 0.000 2.545 24 D HA 0.030 4.669 4.640 -0.002 0.000 0.227 24 D C 1.029 177.357 176.300 0.046 0.000 1.150 24 D CA 0.213 54.245 54.000 0.053 0.000 1.046 24 D CB 0.814 41.632 40.800 0.029 0.000 1.098 24 D HN 0.045 nan 8.370 nan 0.000 0.502 25 V N 2.935 122.877 119.914 0.047 0.000 2.809 25 V HA -0.129 3.990 4.120 -0.002 0.000 0.256 25 V C 1.973 178.083 176.094 0.027 0.000 1.080 25 V CA 2.351 64.669 62.300 0.030 0.000 1.102 25 V CB -0.271 31.565 31.823 0.022 0.000 0.705 25 V HN 0.723 nan 8.190 nan 0.000 0.475 26 T N -3.379 111.197 114.554 0.037 0.000 3.086 26 T HA 0.281 4.630 4.350 -0.002 0.000 0.250 26 T C 1.464 176.187 174.700 0.039 0.000 1.074 26 T CA 0.658 62.778 62.100 0.034 0.000 0.988 26 T CB 0.373 69.263 68.868 0.036 0.000 0.988 26 T HN 1.188 nan 8.240 nan 0.000 0.530 27 G N 3.207 112.032 108.800 0.042 0.000 2.198 27 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 27 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 27 G C 0.366 175.298 174.900 0.053 0.000 1.025 27 G CA 0.416 45.538 45.100 0.037 0.000 0.769 27 G HN 0.752 nan 8.290 nan 0.000 0.507 28 D N -0.807 119.644 120.400 0.086 0.000 2.339 28 D HA 0.343 4.982 4.640 -0.002 0.000 0.217 28 D C 1.784 178.207 176.300 0.204 0.000 1.050 28 D CA 0.538 54.622 54.000 0.140 0.000 0.856 28 D CB -0.505 40.387 40.800 0.153 0.000 0.922 28 D HN 1.529 nan 8.370 nan 0.000 0.518 29 G N -0.625 108.219 108.800 0.073 0.000 2.159 29 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.256 29 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.256 29 G C -0.152 174.512 174.900 -0.395 0.000 0.977 29 G CA 0.188 45.209 45.100 -0.132 0.000 0.652 29 G HN 0.345 nan 8.290 nan 0.000 0.531 30 F N 0.208 120.159 119.950 0.001 0.000 2.588 30 F HA 0.796 5.322 4.527 -0.001 0.000 0.314 30 F C 0.504 176.306 175.800 0.004 0.000 1.069 30 F CA -0.886 57.114 58.000 -0.001 0.000 0.931 30 F CB 1.832 40.832 39.000 -0.000 0.000 1.260 30 F HN 0.239 nan 8.300 nan 0.000 0.465 31 I N -0.677 119.999 120.570 0.177 0.000 3.074 31 I HA 0.920 5.089 4.170 -0.002 0.000 0.310 31 I C -0.884 175.293 176.117 0.101 0.000 1.153 31 I CA -0.767 60.599 61.300 0.110 0.000 0.993 31 I CB 2.410 40.443 38.000 0.054 0.000 1.237 31 I HN 0.555 nan 8.210 nan 0.000 0.443 32 S N 2.134 117.887 115.700 0.087 0.000 2.685 32 S HA 0.504 4.973 4.470 -0.002 0.000 0.282 32 S C 0.506 175.161 174.600 0.090 0.000 1.159 32 S CA -0.829 57.415 58.200 0.074 0.000 0.833 32 S CB 2.160 65.401 63.200 0.068 0.000 1.151 32 S HN 0.926 nan 8.310 nan 0.000 0.485 33 R N 1.118 121.667 120.500 0.083 0.000 2.096 33 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 33 R C 2.182 178.571 176.300 0.149 0.000 1.139 33 R CA 2.354 58.526 56.100 0.119 0.000 0.952 33 R CB -0.449 29.904 30.300 0.088 0.000 0.854 33 R HN 0.869 nan 8.270 nan 0.000 0.436 34 E N 0.103 120.363 120.200 0.099 0.000 2.204 34 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 34 E C 0.997 177.649 176.600 0.087 0.000 0.989 34 E CA 1.236 57.684 56.400 0.080 0.000 0.824 34 E CB -0.289 29.439 29.700 0.047 0.000 0.756 34 E HN 0.397 nan 8.360 nan 0.000 0.477 35 D N 0.492 120.957 120.400 0.108 0.000 2.123 35 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 35 D C 1.738 178.147 176.300 0.181 0.000 0.992 35 D CA 1.046 55.116 54.000 0.117 0.000 0.833 35 D CB -0.483 40.390 40.800 0.122 0.000 0.954 35 D HN 0.227 nan 8.370 nan 0.000 0.455 36 Y N 1.796 122.140 120.300 0.074 0.000 2.200 36 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 36 Y C 2.144 178.101 175.900 0.095 0.000 1.137 36 Y CA 1.189 59.373 58.100 0.140 0.000 1.163 36 Y CB -0.125 38.444 38.460 0.182 0.000 0.988 36 Y HN 0.013 nan 8.280 nan 0.000 0.518 37 E N -0.561 119.703 120.200 0.107 0.000 2.160 37 E HA -0.236 4.113 4.350 -0.002 0.000 0.195 37 E C 2.049 178.561 176.600 -0.145 0.000 0.991 37 E CA 1.124 57.497 56.400 -0.044 0.000 0.810 37 E CB -0.387 29.324 29.700 0.017 0.000 0.742 37 E HN 0.344 nan 8.360 nan 0.000 0.466 38 L N 1.233 122.405 121.223 -0.085 0.000 2.042 38 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 38 L C 1.997 178.748 176.870 -0.198 0.000 1.076 38 L CA 1.530 56.304 54.840 -0.109 0.000 0.749 38 L CB -0.258 41.771 42.059 -0.051 0.000 0.893 38 L HN 0.101 nan 8.230 nan 0.000 0.432 39 I N -0.412 120.007 120.570 -0.251 0.000 2.163 39 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 39 I C 2.601 178.357 176.117 -0.601 0.000 1.085 39 I CA 1.326 62.408 61.300 -0.364 0.000 1.347 39 I CB -0.718 37.106 38.000 -0.294 0.000 1.044 39 I HN 0.373 nan 8.210 nan 0.000 0.408 40 A N 0.290 122.562 122.820 -0.913 0.000 1.933 40 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 40 A C 2.434 179.772 177.584 -0.410 0.000 1.175 40 A CA 1.703 53.207 52.037 -0.887 0.000 0.628 40 A CB -0.933 17.546 19.000 -0.869 0.000 0.814 40 A HN 0.257 nan 8.150 nan 0.000 0.444 41 V N -0.048 119.687 119.914 -0.298 0.000 2.343 41 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 41 V C 2.633 178.620 176.094 -0.179 0.000 1.051 41 V CA 2.232 64.421 62.300 -0.186 0.000 1.036 41 V CB -0.784 30.957 31.823 -0.135 0.000 0.654 41 V HN 0.537 nan 8.190 nan 0.000 0.451 42 R N -0.444 119.928 120.500 -0.214 0.000 2.096 42 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 42 R C 2.246 178.406 176.300 -0.232 0.000 1.127 42 R CA 1.552 57.525 56.100 -0.212 0.000 0.968 42 R CB -0.408 29.752 30.300 -0.232 0.000 0.861 42 R HN 0.439 nan 8.270 nan 0.000 0.440 43 I N 0.596 121.014 120.570 -0.254 0.000 2.179 43 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 43 I C 2.613 178.692 176.117 -0.063 0.000 1.088 43 I CA 1.374 62.581 61.300 -0.155 0.000 1.357 43 I CB -0.398 37.551 38.000 -0.086 0.000 1.051 43 I HN 0.195 nan 8.210 nan 0.000 0.409 44 A N 0.456 123.221 122.820 -0.092 0.000 1.933 44 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 44 A C 2.369 179.924 177.584 -0.049 0.000 1.175 44 A CA 1.985 53.990 52.037 -0.054 0.000 0.628 44 A CB -0.527 18.433 19.000 -0.067 0.000 0.814 44 A HN 0.366 nan 8.150 nan 0.000 0.444 45 K N -0.801 119.555 120.400 -0.073 0.000 2.001 45 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 45 K C 1.835 178.403 176.600 -0.054 0.000 1.048 45 K CA 1.618 57.866 56.287 -0.064 0.000 0.932 45 K CB -0.294 32.158 32.500 -0.080 0.000 0.715 45 K HN 0.347 nan 8.250 nan 0.000 0.437 46 I N 0.953 121.482 120.570 -0.068 0.000 2.315 46 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 46 I C 1.784 177.903 176.117 0.004 0.000 1.117 46 I CA 1.388 62.660 61.300 -0.046 0.000 1.404 46 I CB -0.156 37.789 38.000 -0.091 0.000 1.071 46 I HN 0.219 nan 8.210 nan 0.000 0.419 47 A N -0.262 122.573 122.820 0.026 0.000 2.208 47 A HA 0.002 4.321 4.320 -0.002 0.000 0.209 47 A C 1.190 178.777 177.584 0.006 0.000 1.161 47 A CA 0.230 52.287 52.037 0.033 0.000 0.782 47 A CB -0.490 18.543 19.000 0.055 0.000 0.816 47 A HN 0.465 nan 8.150 nan 0.000 0.477 48 K N -0.531 119.865 120.400 -0.006 0.000 3.148 48 K HA -0.162 4.157 4.320 -0.002 0.000 0.267 48 K C -0.723 175.873 176.600 -0.007 0.000 0.996 48 K CA 0.387 56.668 56.287 -0.011 0.000 0.737 48 K CB -1.946 30.547 32.500 -0.010 0.000 1.308 48 K HN 0.554 nan 8.250 nan 0.000 0.470 49 L N 1.326 122.546 121.223 -0.006 0.000 2.461 49 L HA 0.026 4.365 4.340 -0.002 0.000 0.272 49 L C 1.488 178.355 176.870 -0.004 0.000 1.197 49 L CA 0.012 54.852 54.840 -0.002 0.000 0.836 49 L CB 0.615 42.675 42.059 0.001 0.000 1.105 49 L HN 0.344 nan 8.230 nan 0.000 0.477 50 S N 1.792 117.492 115.700 0.000 0.000 2.580 50 S HA 0.129 4.598 4.470 -0.002 0.000 0.266 50 S C 1.191 175.791 174.600 0.000 0.000 1.354 50 S CA -0.161 58.039 58.200 0.000 0.000 1.008 50 S CB 1.216 64.418 63.200 0.004 0.000 0.898 50 S HN 0.711 nan 8.310 nan 0.000 0.555 51 A N 0.702 123.521 122.820 -0.000 0.000 1.917 51 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 51 A C 2.189 179.776 177.584 0.005 0.000 1.182 51 A CA 1.878 53.915 52.037 -0.000 0.000 0.633 51 A CB -1.212 17.788 19.000 -0.000 0.000 0.819 51 A HN 1.019 nan 8.150 nan 0.000 0.448 52 E N -0.530 119.675 120.200 0.008 0.000 2.051 52 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 52 E C 1.833 178.444 176.600 0.018 0.000 0.991 52 E CA 1.240 57.649 56.400 0.014 0.000 0.799 52 E CB -0.059 29.649 29.700 0.014 0.000 0.748 52 E HN 0.327 nan 8.360 nan 0.000 0.449 53 K N 0.287 120.698 120.400 0.017 0.000 2.097 53 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 53 K C 2.034 178.647 176.600 0.022 0.000 1.050 53 K CA 1.022 57.323 56.287 0.023 0.000 0.938 53 K CB -0.486 32.026 32.500 0.020 0.000 0.718 53 K HN 0.201 nan 8.250 nan 0.000 0.442 54 A N 1.324 124.149 122.820 0.009 0.000 1.908 54 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 54 A C 2.188 179.773 177.584 0.002 0.000 1.181 54 A CA 2.041 54.075 52.037 -0.004 0.000 0.627 54 A CB -0.388 18.602 19.000 -0.017 0.000 0.818 54 A HN 0.338 nan 8.150 nan 0.000 0.445 55 E N 0.239 120.446 120.200 0.012 0.000 2.107 55 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 55 E C 1.837 178.461 176.600 0.041 0.000 0.982 55 E CA 1.607 58.019 56.400 0.021 0.000 0.809 55 E CB -0.298 29.414 29.700 0.020 0.000 0.756 55 E HN 0.706 nan 8.360 nan 0.000 0.459 56 E N -0.635 119.592 120.200 0.046 0.000 2.085 56 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 56 E C 1.970 178.627 176.600 0.095 0.000 0.994 56 E CA 1.708 58.147 56.400 0.064 0.000 0.801 56 E CB -0.115 29.619 29.700 0.057 0.000 0.743 56 E HN 0.285 nan 8.360 nan 0.000 0.453 57 T N 0.786 115.394 114.554 0.090 0.000 2.708 57 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 57 T C 1.829 176.627 174.700 0.163 0.000 1.037 57 T CA 1.368 63.550 62.100 0.137 0.000 1.146 57 T CB -0.217 68.689 68.868 0.063 0.000 0.865 57 T HN 0.166 nan 8.240 nan 0.000 0.435 58 R N 0.733 121.268 120.500 0.058 0.000 2.083 58 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 58 R C 2.439 178.826 176.300 0.146 0.000 1.137 58 R CA 1.405 57.540 56.100 0.058 0.000 0.951 58 R CB -0.190 30.119 30.300 0.014 0.000 0.851 58 R HN 0.299 nan 8.270 nan 0.000 0.434 59 Q N 0.295 120.167 119.800 0.120 0.000 2.124 59 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 59 Q C 1.877 177.966 176.000 0.148 0.000 0.977 59 Q CA 1.596 57.469 55.803 0.118 0.000 0.850 59 Q CB -0.137 28.652 28.738 0.084 0.000 0.901 59 Q HN 0.387 nan 8.270 nan 0.000 0.429 60 E N 0.064 120.370 120.200 0.177 0.000 2.072 60 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 60 E C 1.626 178.323 176.600 0.163 0.000 0.985 60 E CA 0.843 57.336 56.400 0.155 0.000 0.801 60 E CB -0.293 29.495 29.700 0.147 0.000 0.750 60 E HN 0.206 nan 8.360 nan 0.000 0.452 61 F N 0.466 120.454 119.950 0.065 0.000 2.161 61 F HA -0.115 4.411 4.527 -0.002 0.000 0.300 61 F C 2.093 178.028 175.800 0.225 0.000 1.089 61 F CA 1.100 59.150 58.000 0.083 0.000 1.282 61 F CB -0.349 38.573 39.000 -0.130 0.000 1.010 61 F HN 0.062 nan 8.300 nan 0.000 0.485 62 L N -0.774 120.634 121.223 0.309 0.000 2.093 62 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 62 L C 2.627 179.595 176.870 0.163 0.000 1.085 62 L CA 1.173 56.149 54.840 0.225 0.000 0.755 62 L CB -0.577 41.575 42.059 0.154 0.000 0.904 62 L HN 0.040 nan 8.230 nan 0.000 0.435 63 R N 0.040 120.621 120.500 0.135 0.000 2.073 63 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 63 R C 2.207 178.553 176.300 0.077 0.000 1.134 63 R CA 1.636 57.790 56.100 0.090 0.000 0.952 63 R CB -0.166 30.180 30.300 0.077 0.000 0.850 63 R HN 0.150 nan 8.270 nan 0.000 0.433 64 V N 0.995 120.965 119.914 0.093 0.000 2.358 64 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 64 V C 2.487 178.596 176.094 0.024 0.000 1.047 64 V CA 1.764 64.104 62.300 0.066 0.000 1.035 64 V CB -0.747 31.119 31.823 0.070 0.000 0.658 64 V HN 0.527 nan 8.190 nan 0.000 0.452 65 A N 0.159 123.037 122.820 0.097 0.000 1.917 65 A HA -0.299 4.020 4.320 -0.002 0.000 0.219 65 A C 1.976 179.543 177.584 -0.028 0.000 1.182 65 A CA 2.216 54.237 52.037 -0.027 0.000 0.633 65 A CB -0.672 18.416 19.000 0.146 0.000 0.819 65 A HN 0.547 nan 8.150 nan 0.000 0.448 66 D N -0.331 120.081 120.400 0.021 0.000 2.123 66 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 66 D C 2.204 178.499 176.300 -0.009 0.000 0.992 66 D CA 1.641 55.648 54.000 0.012 0.000 0.833 66 D CB -0.493 40.324 40.800 0.029 0.000 0.954 66 D HN 0.676 nan 8.370 nan 0.000 0.455 67 Q N -0.117 119.676 119.800 -0.012 0.000 2.170 67 Q HA -0.023 4.316 4.340 -0.002 0.000 0.203 67 Q C 2.245 178.216 176.000 -0.049 0.000 0.976 67 Q CA 0.595 56.385 55.803 -0.021 0.000 0.858 67 Q CB -0.043 28.688 28.738 -0.011 0.000 0.907 67 Q HN 0.328 nan 8.270 nan 0.000 0.433 68 L N -0.557 120.612 121.223 -0.090 0.000 2.552 68 L HA 0.078 4.417 4.340 -0.002 0.000 0.227 68 L C 1.154 177.968 176.870 -0.093 0.000 1.146 68 L CA 0.475 55.239 54.840 -0.127 0.000 0.858 68 L CB -0.256 41.655 42.059 -0.248 0.000 0.969 68 L HN 0.439 nan 8.230 nan 0.000 0.451 69 G N 0.529 109.292 108.800 -0.061 0.000 2.136 69 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 69 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 69 G C 0.312 175.193 174.900 -0.031 0.000 0.989 69 G CA -0.220 44.858 45.100 -0.036 0.000 0.682 69 G HN 0.284 nan 8.290 nan 0.000 0.522 70 L N 1.149 122.343 121.223 -0.048 0.000 2.583 70 L HA 0.544 4.883 4.340 -0.002 0.000 0.239 70 L C 1.391 178.266 176.870 0.008 0.000 1.347 70 L CA 0.011 54.835 54.840 -0.027 0.000 1.246 70 L CB -0.162 41.858 42.059 -0.065 0.000 1.496 70 L HN 0.427 nan 8.230 nan 0.000 0.413 71 A N 1.861 124.688 122.820 0.011 0.000 2.425 71 A HA 0.435 4.754 4.320 -0.002 0.000 0.242 71 A C -2.158 175.442 177.584 0.027 0.000 1.077 71 A CA -1.061 50.988 52.037 0.020 0.000 0.781 71 A CB -0.222 18.787 19.000 0.015 0.000 1.020 71 A HN 0.231 nan 8.150 nan 0.000 0.494 72 P HA 0.205 nan 4.420 nan 0.000 0.262 72 P C 1.071 178.384 177.300 0.023 0.000 1.182 72 P CA 1.951 65.069 63.100 0.030 0.000 0.761 72 P CB 0.508 32.224 31.700 0.028 0.000 0.795 73 G N 1.244 110.058 108.800 0.023 0.000 2.267 73 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.257 73 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.257 73 G C 0.227 175.136 174.900 0.014 0.000 0.998 73 G CA 0.258 45.367 45.100 0.016 0.000 0.620 73 G HN 0.733 nan 8.290 nan 0.000 0.529 74 V N -1.640 118.286 119.914 0.020 0.000 2.863 74 V HA 0.886 5.005 4.120 -0.002 0.000 0.307 74 V C 0.211 176.326 176.094 0.035 0.000 1.061 74 V CA -0.331 61.983 62.300 0.023 0.000 1.024 74 V CB 1.751 33.589 31.823 0.025 0.000 1.049 74 V HN 0.695 nan 8.190 nan 0.000 0.471 75 R N 3.876 124.403 120.500 0.045 0.000 2.483 75 R HA 0.743 5.082 4.340 -0.002 0.000 0.303 75 R C -1.007 175.395 176.300 0.170 0.000 0.987 75 R CA -0.641 55.510 56.100 0.085 0.000 0.881 75 R CB 1.549 31.858 30.300 0.014 0.000 1.177 75 R HN 1.042 nan 8.270 nan 0.000 0.451 76 I N 0.562 121.260 120.570 0.214 0.000 2.892 76 I HA 0.571 4.740 4.170 -0.002 0.000 0.306 76 I C 0.023 176.245 176.117 0.175 0.000 1.078 76 I CA -1.065 60.364 61.300 0.215 0.000 1.032 76 I CB 2.291 40.335 38.000 0.073 0.000 1.229 76 I HN 0.662 nan 8.210 nan 0.000 0.435 77 S N 2.666 118.329 115.700 -0.061 0.000 2.584 77 S HA 0.119 4.588 4.470 -0.002 0.000 0.270 77 S C 1.326 175.758 174.600 -0.280 0.000 1.346 77 S CA -0.207 57.676 58.200 -0.528 0.000 1.018 77 S CB 1.518 64.403 63.200 -0.524 0.000 0.899 77 S HN 1.032 nan 8.310 nan 0.000 0.542 78 V N -0.733 118.998 119.914 -0.305 0.000 2.392 78 V HA -0.110 4.009 4.120 -0.002 0.000 0.249 78 V C 2.314 178.318 176.094 -0.149 0.000 1.059 78 V CA 2.221 64.416 62.300 -0.175 0.000 1.051 78 V CB -1.418 30.320 31.823 -0.143 0.000 0.658 78 V HN 0.963 nan 8.190 nan 0.000 0.455 79 E N 1.005 121.107 120.200 -0.163 0.000 2.152 79 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 79 E C 2.211 178.753 176.600 -0.097 0.000 0.983 79 E CA 1.575 57.904 56.400 -0.118 0.000 0.818 79 E CB -0.375 29.262 29.700 -0.104 0.000 0.758 79 E HN 0.811 nan 8.360 nan 0.000 0.467 80 E N -0.416 119.724 120.200 -0.100 0.000 2.077 80 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 80 E C 1.894 178.453 176.600 -0.067 0.000 0.989 80 E CA 1.101 57.461 56.400 -0.067 0.000 0.800 80 E CB -0.222 29.451 29.700 -0.046 0.000 0.746 80 E HN 0.331 nan 8.360 nan 0.000 0.452 81 A N 1.128 123.899 122.820 -0.082 0.000 1.933 81 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 81 A C 2.382 179.909 177.584 -0.096 0.000 1.175 81 A CA 1.730 53.712 52.037 -0.092 0.000 0.628 81 A CB -0.749 18.186 19.000 -0.109 0.000 0.814 81 A HN 0.417 nan 8.150 nan 0.000 0.444 82 A N -0.524 122.237 122.820 -0.097 0.000 1.902 82 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 82 A C 2.230 179.773 177.584 -0.068 0.000 1.181 82 A CA 1.823 53.802 52.037 -0.096 0.000 0.623 82 A CB -0.983 17.954 19.000 -0.104 0.000 0.818 82 A HN 0.393 nan 8.150 nan 0.000 0.443 83 V N 1.061 120.940 119.914 -0.059 0.000 2.332 83 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 83 V C 2.311 178.382 176.094 -0.038 0.000 1.055 83 V CA 2.198 64.473 62.300 -0.041 0.000 1.038 83 V CB -0.987 30.813 31.823 -0.038 0.000 0.651 83 V HN 0.565 nan 8.190 nan 0.000 0.450 84 N N 0.533 119.205 118.700 -0.046 0.000 2.120 84 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 84 N C 1.887 177.371 175.510 -0.043 0.000 1.024 84 N CA 1.697 54.721 53.050 -0.044 0.000 0.852 84 N CB -0.572 37.883 38.487 -0.052 0.000 1.003 84 N HN 0.502 nan 8.380 nan 0.000 0.424 85 A N 0.481 123.269 122.820 -0.053 0.000 1.858 85 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 85 A C 2.419 180.003 177.584 0.000 0.000 1.190 85 A CA 2.137 54.149 52.037 -0.043 0.000 0.617 85 A CB -1.185 17.772 19.000 -0.073 0.000 0.827 85 A HN 0.304 nan 8.150 nan 0.000 0.443 86 T N 0.124 114.691 114.554 0.022 0.000 2.708 86 T HA -0.127 4.222 4.350 -0.002 0.000 0.266 86 T C 1.574 176.228 174.700 -0.076 0.000 1.037 86 T CA 1.583 63.698 62.100 0.024 0.000 1.146 86 T CB -0.454 68.464 68.868 0.083 0.000 0.865 86 T HN 0.452 nan 8.240 nan 0.000 0.435 87 D N 0.688 121.061 120.400 -0.045 0.000 2.097 87 D HA -0.075 4.564 4.640 -0.002 0.000 0.195 87 D C 2.389 178.670 176.300 -0.031 0.000 0.989 87 D CA 1.232 55.206 54.000 -0.043 0.000 0.827 87 D CB -0.549 40.233 40.800 -0.030 0.000 0.966 87 D HN 0.320 nan 8.370 nan 0.000 0.456 88 S N -0.329 115.360 115.700 -0.019 0.000 2.345 88 S HA -0.079 4.390 4.470 -0.002 0.000 0.220 88 S C 2.160 176.778 174.600 0.030 0.000 1.031 88 S CA 0.687 58.889 58.200 0.002 0.000 0.996 88 S CB -0.348 62.852 63.200 0.000 0.000 0.882 88 S HN 0.169 nan 8.310 nan 0.000 0.445 89 L N 0.911 122.150 121.223 0.027 0.000 2.046 89 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 89 L C 2.308 179.268 176.870 0.150 0.000 1.077 89 L CA 1.042 55.942 54.840 0.100 0.000 0.747 89 L CB -0.399 41.647 42.059 -0.021 0.000 0.896 89 L HN 0.346 nan 8.230 nan 0.000 0.432 90 L N -0.690 120.519 121.223 -0.025 0.000 2.478 90 L HA -0.055 4.284 4.340 -0.002 0.000 0.223 90 L C 1.471 178.332 176.870 -0.015 0.000 1.140 90 L CA 0.281 55.092 54.840 -0.049 0.000 0.842 90 L CB -0.312 41.628 42.059 -0.197 0.000 0.953 90 L HN 0.195 nan 8.230 nan 0.000 0.452 94 G N 2.318 111.055 108.800 -0.104 0.000 2.660 94 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.321 94 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.321 94 G C 0.894 175.751 174.900 -0.072 0.000 1.246 94 G CA 0.961 46.013 45.100 -0.080 0.000 1.000 94 G HN 0.712 nan 8.290 nan 0.000 0.550 95 E N 1.450 121.625 120.200 -0.041 0.000 2.265 95 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 95 E C 2.373 178.966 176.600 -0.011 0.000 0.996 95 E CA 1.925 58.312 56.400 -0.022 0.000 0.832 95 E CB -0.340 29.354 29.700 -0.010 0.000 0.756 95 E HN 0.760 nan 8.360 nan 0.000 0.491 96 E N 0.284 120.475 120.200 -0.016 0.000 2.118 96 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 96 E C 2.100 178.720 176.600 0.033 0.000 0.992 96 E CA 1.235 57.641 56.400 0.011 0.000 0.804 96 E CB 0.013 29.717 29.700 0.007 0.000 0.741 96 E HN 0.227 nan 8.360 nan 0.000 0.458 97 K N 0.573 120.945 120.400 -0.046 0.000 2.217 97 K HA 0.030 4.349 4.320 -0.002 0.000 0.202 97 K C 1.078 177.712 176.600 0.056 0.000 1.051 97 K CA 0.430 56.667 56.287 -0.083 0.000 0.952 97 K CB 0.051 32.251 32.500 -0.500 0.000 0.736 97 K HN 0.024 nan 8.250 nan 0.000 0.453 101 V N -1.291 118.728 119.914 0.174 0.000 3.647 101 V HA 0.257 4.376 4.120 -0.002 0.000 0.279 101 V C 1.714 177.890 176.094 0.136 0.000 1.314 101 V CA 0.557 62.952 62.300 0.158 0.000 1.125 101 V CB -0.653 31.270 31.823 0.166 0.000 0.907 101 V HN 0.318 nan 8.190 nan 0.000 0.434 102 I N 1.022 121.659 120.570 0.112 0.000 2.194 102 I HA -0.288 3.881 4.170 -0.002 0.000 0.246 102 I C 2.691 178.873 176.117 0.109 0.000 1.093 102 I CA 2.396 63.757 61.300 0.100 0.000 1.355 102 I CB -1.076 36.973 38.000 0.081 0.000 1.046 102 I HN 0.515 nan 8.210 nan 0.000 0.413 103 Q N 0.543 120.392 119.800 0.083 0.000 2.061 103 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 103 Q C 2.366 178.459 176.000 0.155 0.000 0.984 103 Q CA 2.377 58.213 55.803 0.055 0.000 0.846 103 Q CB 0.124 28.806 28.738 -0.093 0.000 0.902 103 Q HN 0.404 nan 8.270 nan 0.000 0.421 104 S N 0.415 116.239 115.700 0.208 0.000 2.383 104 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 104 S C 1.844 176.678 174.600 0.390 0.000 1.026 104 S CA 0.722 59.136 58.200 0.358 0.000 0.981 104 S CB -0.093 63.330 63.200 0.372 0.000 0.818 104 S HN 0.345 nan 8.310 nan 0.000 0.472 105 L N 0.938 122.320 121.223 0.266 0.000 2.141 105 L HA 0.035 4.374 4.340 -0.002 0.000 0.209 105 L C 1.129 178.099 176.870 0.167 0.000 1.094 105 L CA 0.520 55.487 54.840 0.212 0.000 0.763 105 L CB -0.458 41.682 42.059 0.136 0.000 0.908 105 L HN 0.249 nan 8.230 nan 0.000 0.437 109 D N 0.518 120.879 120.400 -0.066 0.000 2.158 109 D HA -0.204 4.435 4.640 -0.002 0.000 0.197 109 D C 1.941 178.131 176.300 -0.183 0.000 0.995 109 D CA 2.049 56.004 54.000 -0.076 0.000 0.846 109 D CB -0.405 40.403 40.800 0.012 0.000 0.941 109 D HN 0.478 nan 8.370 nan 0.000 0.456 110 C N 0.241 119.414 119.300 -0.213 0.000 2.435 110 C HA -0.027 4.432 4.460 -0.002 0.000 0.279 110 C C 2.789 177.607 174.990 -0.287 0.000 1.321 110 C CA -0.039 58.877 59.018 -0.169 0.000 1.752 110 C CB -0.933 26.797 27.740 -0.016 0.000 1.959 110 C HN 0.351 nan 8.230 nan 0.000 0.500 111 I N 0.405 120.603 120.570 -0.620 0.000 2.353 111 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 111 I C 0.987 176.870 176.117 -0.389 0.000 1.119 111 I CA 1.111 62.069 61.300 -0.571 0.000 1.417 111 I CB -0.464 37.037 38.000 -0.832 0.000 1.078 111 I HN 0.209 nan 8.210 nan 0.000 0.421 112 D N 1.570 121.685 120.400 -0.475 0.000 2.498 112 D HA -0.024 4.615 4.640 -0.002 0.000 0.229 112 D C 1.512 177.725 176.300 -0.146 0.000 1.188 112 D CA 0.218 54.023 54.000 -0.324 0.000 1.028 112 D CB 0.460 41.051 40.800 -0.348 0.000 1.087 112 D HN 0.257 nan 8.370 nan 0.000 0.510 113 T N -0.467 114.027 114.554 -0.099 0.000 2.867 113 T HA -0.148 4.201 4.350 -0.002 0.000 0.268 113 T C 1.126 175.812 174.700 -0.025 0.000 1.057 113 T CA 0.785 62.854 62.100 -0.052 0.000 1.136 113 T CB 0.084 68.930 68.868 -0.036 0.000 0.874 113 T HN 0.183 nan 8.240 nan 0.000 0.466 114 D N 1.172 121.566 120.400 -0.010 0.000 2.347 114 D HA 0.043 4.682 4.640 -0.002 0.000 0.213 114 D C 0.477 176.789 176.300 0.020 0.000 0.985 114 D CA 0.278 54.285 54.000 0.012 0.000 0.879 114 D CB 0.007 40.826 40.800 0.031 0.000 0.919 114 D HN 0.280 nan 8.370 nan 0.000 0.526 115 K N 1.607 122.013 120.400 0.010 0.000 3.096 115 K HA -0.162 4.157 4.320 -0.002 0.000 0.266 115 K C -0.019 176.611 176.600 0.050 0.000 1.043 115 K CA 0.953 57.253 56.287 0.022 0.000 0.758 115 K CB -1.710 30.800 32.500 0.016 0.000 1.260 115 K HN 0.423 nan 8.250 nan 0.000 0.481 116 D N -1.322 119.125 120.400 0.080 0.000 2.431 116 D HA 0.215 4.854 4.640 -0.002 0.000 0.213 116 D C 1.033 177.394 176.300 0.102 0.000 1.130 116 D CA 0.535 54.608 54.000 0.122 0.000 0.834 116 D CB 0.247 41.154 40.800 0.178 0.000 0.985 116 D HN 0.344 nan 8.370 nan 0.000 0.504 117 G N -0.237 108.598 108.800 0.057 0.000 2.136 117 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 117 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 117 G C -0.581 174.107 174.900 -0.354 0.000 0.989 117 G CA 0.225 45.270 45.100 -0.092 0.000 0.682 117 G HN 0.384 nan 8.290 nan 0.000 0.522 118 Y N -1.450 118.960 120.300 0.183 0.000 2.524 118 Y HA 0.606 5.155 4.550 -0.002 0.000 0.347 118 Y C 0.205 176.154 175.900 0.082 0.000 1.005 118 Y CA -0.740 57.455 58.100 0.158 0.000 1.025 118 Y CB 2.468 40.976 38.460 0.080 0.000 1.275 118 Y HN 0.657 nan 8.280 nan 0.000 0.460 119 V N -0.270 119.797 119.914 0.255 0.000 2.588 119 V HA 0.858 4.977 4.120 -0.002 0.000 0.304 119 V C -0.257 175.987 176.094 0.252 0.000 1.042 119 V CA -0.824 61.550 62.300 0.124 0.000 0.877 119 V CB 1.196 32.984 31.823 -0.059 0.000 0.996 119 V HN 0.816 nan 8.190 nan 0.000 0.425 120 S N 4.259 120.050 115.700 0.151 0.000 2.707 120 S HA 0.508 4.977 4.470 -0.002 0.000 0.276 120 S C 0.901 175.427 174.600 -0.122 0.000 1.179 120 S CA -0.041 58.206 58.200 0.078 0.000 0.992 120 S CB 1.518 64.711 63.200 -0.012 0.000 1.030 120 S HN 1.261 nan 8.310 nan 0.000 0.554 121 L N 1.469 122.298 121.223 -0.657 0.000 1.989 121 L HA 0.122 4.461 4.340 -0.002 0.000 0.211 121 L C -1.100 175.570 176.870 -0.332 0.000 1.071 121 L CA 1.958 56.163 54.840 -1.058 0.000 0.749 121 L CB -1.896 39.456 42.059 -1.178 0.000 0.890 121 L HN 0.528 nan 8.230 nan 0.000 0.431 122 P HA -0.192 nan 4.420 nan 0.000 0.216 122 P C 1.370 178.660 177.300 -0.015 0.000 1.153 122 P CA 1.769 64.820 63.100 -0.083 0.000 0.858 122 P CB -0.032 31.626 31.700 -0.069 0.000 0.789 123 E N -1.695 118.505 120.200 0.000 0.000 2.051 123 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 123 E C 1.891 178.553 176.600 0.104 0.000 0.991 123 E CA 0.967 57.386 56.400 0.032 0.000 0.799 123 E CB -0.642 29.061 29.700 0.005 0.000 0.748 123 E HN 0.220 nan 8.360 nan 0.000 0.449 124 F N 1.905 121.846 119.950 -0.016 0.000 2.102 124 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 124 F C 2.388 178.252 175.800 0.107 0.000 1.105 124 F CA 1.634 59.681 58.000 0.079 0.000 1.239 124 F CB 0.070 39.202 39.000 0.220 0.000 0.991 124 F HN -0.200 nan 8.300 nan 0.000 0.474 125 K N 0.400 120.999 120.400 0.333 0.000 2.057 125 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 125 K C 2.199 178.838 176.600 0.066 0.000 1.049 125 K CA 1.239 57.639 56.287 0.189 0.000 0.931 125 K CB -0.440 32.122 32.500 0.102 0.000 0.714 125 K HN 0.340 nan 8.250 nan 0.000 0.440 126 A N 0.700 123.551 122.820 0.051 0.000 1.902 126 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 126 A C 2.005 179.586 177.584 -0.004 0.000 1.181 126 A CA 1.419 53.464 52.037 0.013 0.000 0.623 126 A CB -0.792 18.217 19.000 0.015 0.000 0.818 126 A HN 0.533 nan 8.150 nan 0.000 0.443 127 F N -0.035 119.842 119.950 -0.122 0.000 2.084 127 F HA -0.106 4.420 4.527 -0.002 0.000 0.296 127 F C 1.873 177.558 175.800 -0.191 0.000 1.111 127 F CA 1.758 59.657 58.000 -0.167 0.000 1.224 127 F CB -0.261 38.608 39.000 -0.218 0.000 0.991 127 F HN 0.199 nan 8.300 nan 0.000 0.471 128 L N 0.766 121.921 121.223 -0.113 0.000 2.083 128 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 128 L C 2.145 178.891 176.870 -0.207 0.000 1.083 128 L CA 1.886 56.602 54.840 -0.207 0.000 0.752 128 L CB -0.963 40.985 42.059 -0.185 0.000 0.899 128 L HN 0.297 nan 8.230 nan 0.000 0.433 129 Q N -1.276 118.442 119.800 -0.138 0.000 2.378 129 Q HA 0.024 4.363 4.340 -0.002 0.000 0.205 129 Q C 2.098 178.005 176.000 -0.155 0.000 0.954 129 Q CA 0.783 56.519 55.803 -0.112 0.000 0.901 129 Q CB -0.055 28.649 28.738 -0.057 0.000 0.981 129 Q HN 0.669 nan 8.270 nan 0.000 0.483 130 A N 0.731 123.412 122.820 -0.230 0.000 1.874 130 A HA -0.102 4.217 4.320 -0.002 0.000 0.214 130 A C 2.273 179.674 177.584 -0.307 0.000 1.189 130 A CA 1.327 53.210 52.037 -0.256 0.000 0.615 130 A CB -0.667 18.160 19.000 -0.288 0.000 0.830 130 A HN 0.296 nan 8.150 nan 0.000 0.443 131 V N -2.704 116.942 119.914 -0.446 0.000 2.548 131 V HA 0.249 4.368 4.120 -0.002 0.000 0.249 131 V C 1.275 177.235 176.094 -0.222 0.000 1.055 131 V CA 1.393 63.465 62.300 -0.379 0.000 1.065 131 V CB -0.886 30.648 31.823 -0.480 0.000 0.681 131 V HN 0.601 nan 8.190 nan 0.000 0.462 132 G N 1.411 110.094 108.800 -0.195 0.000 4.138 132 G HA2 0.529 4.488 3.960 -0.002 0.000 0.335 132 G HA3 0.529 4.488 3.960 -0.002 0.000 0.335 132 G C -1.608 173.238 174.900 -0.091 0.000 1.517 132 G CA -0.451 44.579 45.100 -0.116 0.000 0.960 132 G HN 0.378 nan 8.290 nan 0.000 0.493 133 P HA -0.071 nan 4.420 nan 0.000 0.228 133 P C 1.089 178.365 177.300 -0.041 0.000 1.151 133 P CA 0.796 63.857 63.100 -0.065 0.000 0.770 133 P CB 0.384 32.045 31.700 -0.065 0.000 0.786 134 D N -0.348 120.031 120.400 -0.034 0.000 2.312 134 D HA -0.075 4.564 4.640 -0.002 0.000 0.211 134 D C 0.717 177.011 176.300 -0.011 0.000 0.964 134 D CA 0.205 54.194 54.000 -0.018 0.000 0.877 134 D CB -0.564 40.229 40.800 -0.011 0.000 0.924 134 D HN 0.225 nan 8.370 nan 0.000 0.515 135 L N 2.471 123.685 121.223 -0.016 0.000 2.361 135 L HA 0.142 4.481 4.340 -0.002 0.000 0.278 135 L C 1.008 177.881 176.870 0.006 0.000 1.113 135 L CA -0.530 54.309 54.840 -0.002 0.000 0.849 135 L CB 1.002 43.056 42.059 -0.008 0.000 1.155 135 L HN -0.016 nan 8.230 nan 0.000 0.452 136 T N -1.779 112.784 114.554 0.016 0.000 2.855 136 T HA -0.003 4.346 4.350 -0.002 0.000 0.314 136 T C 0.861 175.578 174.700 0.030 0.000 1.077 136 T CA -0.761 61.350 62.100 0.019 0.000 1.095 136 T CB 0.899 69.780 68.868 0.023 0.000 0.987 136 T HN 0.501 nan 8.240 nan 0.000 0.546 137 D N 0.716 121.131 120.400 0.026 0.000 2.133 137 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 137 D C 1.667 177.996 176.300 0.048 0.000 0.997 137 D CA 1.715 55.735 54.000 0.033 0.000 0.840 137 D CB -0.552 40.260 40.800 0.020 0.000 0.947 137 D HN 0.872 nan 8.370 nan 0.000 0.452 138 D N 0.674 121.099 120.400 0.043 0.000 2.106 138 D HA -0.167 4.472 4.640 -0.002 0.000 0.191 138 D C 1.776 178.118 176.300 0.070 0.000 0.997 138 D CA 1.428 55.459 54.000 0.051 0.000 0.834 138 D CB 0.102 40.927 40.800 0.041 0.000 0.956 138 D HN 0.060 nan 8.370 nan 0.000 0.448 139 K N -0.218 120.223 120.400 0.068 0.000 2.057 139 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 139 K C 2.228 178.903 176.600 0.124 0.000 1.049 139 K CA 1.170 57.507 56.287 0.083 0.000 0.931 139 K CB -0.201 32.337 32.500 0.063 0.000 0.714 139 K HN 0.187 nan 8.250 nan 0.000 0.440 140 A N 1.179 124.076 122.820 0.129 0.000 1.930 140 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 140 A C 2.083 179.837 177.584 0.284 0.000 1.175 140 A CA 1.216 53.381 52.037 0.213 0.000 0.627 140 A CB -0.449 18.649 19.000 0.163 0.000 0.815 140 A HN 0.167 nan 8.150 nan 0.000 0.443 141 I N -0.868 119.808 120.570 0.177 0.000 2.406 141 I HA -0.157 4.012 4.170 -0.002 0.000 0.249 141 I C 2.498 178.717 176.117 0.170 0.000 1.122 141 I CA 1.410 62.801 61.300 0.151 0.000 1.431 141 I CB -0.516 37.529 38.000 0.076 0.000 1.087 141 I HN 0.207 nan 8.210 nan 0.000 0.424 142 T N 0.037 114.676 114.554 0.141 0.000 2.720 142 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 142 T C 2.090 176.875 174.700 0.142 0.000 1.037 142 T CA 1.715 63.890 62.100 0.124 0.000 1.144 142 T CB -0.537 68.393 68.868 0.103 0.000 0.864 142 T HN 0.502 nan 8.240 nan 0.000 0.444 143 C N 0.758 120.178 119.300 0.200 0.000 2.436 143 C HA -0.085 4.374 4.460 -0.002 0.000 0.277 143 C C 2.335 177.415 174.990 0.149 0.000 1.241 143 C CA 0.616 59.786 59.018 0.253 0.000 1.721 143 C CB -1.606 26.364 27.740 0.383 0.000 2.043 143 C HN 0.595 nan 8.230 nan 0.000 0.472 144 F N 2.346 122.198 119.950 -0.164 0.000 2.065 144 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 144 F C 2.119 177.739 175.800 -0.299 0.000 1.112 144 F CA 2.515 60.086 58.000 -0.715 0.000 1.212 144 F CB -0.876 37.695 39.000 -0.716 0.000 0.975 144 F HN 0.335 nan 8.300 nan 0.000 0.476 145 N N -0.541 118.166 118.700 0.012 0.000 2.104 145 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 145 N C 1.650 177.101 175.510 -0.098 0.000 1.024 145 N CA 2.301 55.339 53.050 -0.020 0.000 0.853 145 N CB -0.520 38.024 38.487 0.095 0.000 1.008 145 N HN 0.357 nan 8.380 nan 0.000 0.424 146 T N 0.107 114.641 114.554 -0.034 0.000 2.777 146 T HA -0.034 4.315 4.350 -0.002 0.000 0.266 146 T C 1.629 176.334 174.700 0.009 0.000 1.040 146 T CA 0.716 62.825 62.100 0.015 0.000 1.141 146 T CB -0.215 68.696 68.868 0.071 0.000 0.868 146 T HN 0.079 nan 8.240 nan 0.000 0.444 147 L N 1.311 122.498 121.223 -0.060 0.000 2.275 147 L HA 0.080 4.419 4.340 -0.002 0.000 0.215 147 L C 1.138 177.905 176.870 -0.172 0.000 1.119 147 L CA 0.988 55.818 54.840 -0.017 0.000 0.790 147 L CB -0.511 41.571 42.059 0.038 0.000 0.919 147 L HN 0.138 nan 8.230 nan 0.000 0.443 148 D N -0.500 119.638 120.400 -0.436 0.000 2.671 148 D HA -0.090 4.549 4.640 -0.002 0.000 0.228 148 D C 1.421 177.566 176.300 -0.259 0.000 1.102 148 D CA -0.151 53.546 54.000 -0.506 0.000 1.044 148 D CB -0.288 40.072 40.800 -0.733 0.000 1.113 148 D HN 0.298 nan 8.370 nan 0.000 0.480 149 F N -0.152 119.722 119.950 -0.126 0.000 2.558 149 F HA 0.161 4.687 4.527 -0.001 0.000 0.298 149 F C 1.324 177.094 175.800 -0.049 0.000 1.119 149 F CA 0.060 58.016 58.000 -0.074 0.000 1.451 149 F CB -0.490 38.476 39.000 -0.057 0.000 1.091 149 F HN 0.018 nan 8.300 nan 0.000 0.563 150 N N 0.628 119.185 118.700 -0.238 0.000 2.398 150 N HA -0.049 4.690 4.740 -0.002 0.000 0.188 150 N C -0.095 175.373 175.510 -0.071 0.000 1.122 150 N CA 0.273 53.264 53.050 -0.098 0.000 0.866 150 N CB -0.093 38.294 38.487 -0.165 0.000 0.970 150 N HN 0.113 nan 8.380 nan 0.000 0.462 151 K N 0.880 121.224 120.400 -0.093 0.000 3.257 151 K HA -0.156 4.163 4.320 -0.002 0.000 0.270 151 K C -0.211 176.369 176.600 -0.033 0.000 0.984 151 K CA 0.217 56.473 56.287 -0.052 0.000 0.739 151 K CB -1.815 30.680 32.500 -0.009 0.000 1.351 151 K HN 0.317 nan 8.250 nan 0.000 0.463 152 N N -0.287 118.382 118.700 -0.052 0.000 2.236 152 N HA 0.057 4.796 4.740 -0.002 0.000 0.196 152 N C 1.216 176.741 175.510 0.025 0.000 1.114 152 N CA 0.929 53.967 53.050 -0.021 0.000 0.859 152 N CB 0.904 39.370 38.487 -0.034 0.000 0.982 152 N HN 0.607 nan 8.380 nan 0.000 0.493 153 G N 1.511 110.358 108.800 0.078 0.000 2.155 153 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 153 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 153 G C -0.133 174.971 174.900 0.340 0.000 0.983 153 G CA 0.817 46.049 45.100 0.220 0.000 0.676 153 G HN 0.558 nan 8.290 nan 0.000 0.528 154 Q N -1.300 118.633 119.800 0.221 0.000 2.472 154 Q HA 0.733 5.072 4.340 -0.002 0.000 0.281 154 Q C -1.132 174.929 176.000 0.100 0.000 0.997 154 Q CA -1.289 54.672 55.803 0.264 0.000 0.828 154 Q CB 1.488 30.340 28.738 0.192 0.000 1.443 154 Q HN 0.332 nan 8.270 nan 0.000 0.390 155 I N 2.295 122.950 120.570 0.142 0.000 2.362 155 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 155 I C 0.191 176.429 176.117 0.202 0.000 0.994 155 I CA -0.687 60.646 61.300 0.056 0.000 1.158 155 I CB 1.978 40.002 38.000 0.040 0.000 1.315 155 I HN 0.819 nan 8.210 nan 0.000 0.451 156 S N 5.842 121.576 115.700 0.058 0.000 2.614 156 S HA 0.288 4.757 4.470 -0.002 0.000 0.265 156 S C 1.198 175.668 174.600 -0.217 0.000 1.303 156 S CA -0.474 57.639 58.200 -0.144 0.000 1.000 156 S CB 1.495 64.556 63.200 -0.232 0.000 0.935 156 S HN 0.765 nan 8.310 nan 0.000 0.551 157 R N 0.496 120.711 120.500 -0.474 0.000 2.083 157 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 157 R C 1.133 177.207 176.300 -0.378 0.000 1.137 157 R CA 2.181 57.781 56.100 -0.833 0.000 0.951 157 R CB -0.650 29.265 30.300 -0.641 0.000 0.851 157 R HN 0.776 nan 8.270 nan 0.000 0.434 158 D N 0.246 120.512 120.400 -0.222 0.000 2.144 158 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 158 D C 1.760 178.056 176.300 -0.007 0.000 0.984 158 D CA 1.330 55.275 54.000 -0.092 0.000 0.834 158 D CB -0.126 40.637 40.800 -0.061 0.000 0.955 158 D HN 0.435 nan 8.370 nan 0.000 0.465 159 E N -0.401 119.787 120.200 -0.019 0.000 2.072 159 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 159 E C 1.874 178.571 176.600 0.163 0.000 0.985 159 E CA 0.384 56.822 56.400 0.062 0.000 0.801 159 E CB -0.179 29.337 29.700 -0.308 0.000 0.750 159 E HN 0.205 nan 8.360 nan 0.000 0.452 160 F N 1.130 121.033 119.950 -0.079 0.000 2.126 160 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 160 F C 2.036 177.782 175.800 -0.090 0.000 1.096 160 F CA 0.951 58.919 58.000 -0.052 0.000 1.255 160 F CB -0.144 38.827 39.000 -0.048 0.000 0.997 160 F HN 0.010 nan 8.300 nan 0.000 0.479 161 L N -0.252 120.963 121.223 -0.014 0.000 2.131 161 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 161 L C 2.261 179.080 176.870 -0.086 0.000 1.092 161 L CA 1.283 56.084 54.840 -0.066 0.000 0.759 161 L CB -0.870 41.182 42.059 -0.012 0.000 0.903 161 L HN 0.063 nan 8.230 nan 0.000 0.435 162 V N -0.987 118.909 119.914 -0.029 0.000 2.287 162 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 162 V C 2.450 178.468 176.094 -0.127 0.000 1.053 162 V CA 2.309 64.588 62.300 -0.035 0.000 1.027 162 V CB -0.957 30.885 31.823 0.032 0.000 0.646 162 V HN 0.508 nan 8.190 nan 0.000 0.447 163 T N -0.160 114.265 114.554 -0.214 0.000 2.708 163 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 163 T C 1.946 176.323 174.700 -0.537 0.000 1.037 163 T CA 1.667 63.531 62.100 -0.394 0.000 1.146 163 T CB -0.227 68.307 68.868 -0.556 0.000 0.865 163 T HN 0.264 nan 8.240 nan 0.000 0.435 164 V N 2.589 122.104 119.914 -0.665 0.000 2.287 164 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 164 V C 2.504 178.562 176.094 -0.061 0.000 1.053 164 V CA 1.570 63.621 62.300 -0.415 0.000 1.027 164 V CB -0.582 31.064 31.823 -0.295 0.000 0.646 164 V HN 0.503 nan 8.190 nan 0.000 0.447 165 N N -0.022 118.678 118.700 -0.000 0.000 2.120 165 N HA -0.209 4.530 4.740 -0.002 0.000 0.188 165 N C 1.703 177.314 175.510 0.167 0.000 1.024 165 N CA 1.986 55.144 53.050 0.180 0.000 0.852 165 N CB -0.279 38.309 38.487 0.168 0.000 1.003 165 N HN 0.601 nan 8.380 nan 0.000 0.424 166 D N -0.121 120.319 120.400 0.066 0.000 2.117 166 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 166 D C 1.819 178.186 176.300 0.111 0.000 0.982 166 D CA 0.603 54.651 54.000 0.080 0.000 0.828 166 D CB -0.087 40.728 40.800 0.026 0.000 0.967 166 D HN 0.118 nan 8.370 nan 0.000 0.464 167 F N 0.530 120.462 119.950 -0.030 0.000 2.102 167 F HA -0.043 4.483 4.527 -0.001 0.000 0.298 167 F C 1.869 177.615 175.800 -0.090 0.000 1.105 167 F CA 1.265 59.269 58.000 0.007 0.000 1.239 167 F CB -0.150 38.967 39.000 0.194 0.000 0.991 167 F HN -0.019 nan 8.300 nan 0.000 0.474 168 L N -1.536 119.659 121.223 -0.046 0.000 2.156 168 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 168 L C 1.482 178.060 176.870 -0.486 0.000 1.095 168 L CA 1.024 55.624 54.840 -0.399 0.000 0.770 168 L CB -0.406 41.275 42.059 -0.631 0.000 0.914 168 L HN 0.132 nan 8.230 nan 0.000 0.439 169 F N -1.087 118.934 119.950 0.118 0.000 2.784 169 F HA 0.303 4.829 4.527 -0.002 0.000 0.323 169 F C 1.536 177.393 175.800 0.096 0.000 1.085 169 F CA -0.720 57.340 58.000 0.100 0.000 1.196 169 F CB -0.394 38.630 39.000 0.040 0.000 1.053 169 F HN -0.168 nan 8.300 nan 0.000 0.578 170 G N 1.262 110.200 108.800 0.229 0.000 2.365 170 G HA2 0.319 4.278 3.960 -0.002 0.000 0.249 170 G HA3 0.319 4.278 3.960 -0.002 0.000 0.249 170 G C 0.685 175.733 174.900 0.247 0.000 1.288 170 G CA -0.213 45.002 45.100 0.193 0.000 0.887 170 G HN 0.294 nan 8.290 nan 0.000 0.524 171 L N 0.782 122.119 121.223 0.190 0.000 2.556 171 L HA 0.260 4.599 4.340 -0.002 0.000 0.226 171 L C 0.694 177.667 176.870 0.172 0.000 1.089 171 L CA 0.319 55.276 54.840 0.194 0.000 0.864 171 L CB 0.165 42.282 42.059 0.096 0.000 1.067 171 L HN 0.357 nan 8.230 nan 0.000 0.477 172 E N 0.405 120.656 120.200 0.085 0.000 2.207 172 E HA 0.207 4.556 4.350 -0.002 0.000 0.270 172 E C -0.602 175.894 176.600 -0.174 0.000 0.927 172 E CA -0.487 55.864 56.400 -0.081 0.000 0.799 172 E CB 1.481 31.144 29.700 -0.062 0.000 1.172 172 E HN -0.027 nan 8.360 nan 0.000 0.404 173 E N 1.136 121.015 120.200 -0.535 0.000 2.384 173 E HA 0.195 4.544 4.350 -0.002 0.000 0.266 173 E C -0.721 175.792 176.600 -0.145 0.000 1.012 173 E CA 0.075 56.129 56.400 -0.577 0.000 0.901 173 E CB 0.480 29.767 29.700 -0.688 0.000 0.967 173 E HN 0.559 nan 8.360 nan 0.000 0.435 174 T N 0.262 114.825 114.554 0.016 0.000 2.864 174 T HA 0.560 4.909 4.350 -0.002 0.000 0.299 174 T C 0.734 175.474 174.700 0.067 0.000 1.166 174 T CA -0.278 61.834 62.100 0.021 0.000 1.007 174 T CB 1.453 70.330 68.868 0.014 0.000 1.219 174 T HN 0.377 nan 8.240 nan 0.000 0.506 175 A N 0.788 123.629 122.820 0.035 0.000 1.940 175 A HA 0.088 4.407 4.320 -0.002 0.000 0.219 175 A C 2.182 179.820 177.584 0.090 0.000 1.176 175 A CA 1.435 53.507 52.037 0.058 0.000 0.631 175 A CB -1.138 17.882 19.000 0.032 0.000 0.814 175 A HN 0.819 nan 8.150 nan 0.000 0.446 176 L N -1.044 120.215 121.223 0.060 0.000 2.027 176 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 176 L C 3.094 180.066 176.870 0.170 0.000 1.074 176 L CA 1.080 55.963 54.840 0.071 0.000 0.745 176 L CB -0.554 41.489 42.059 -0.028 0.000 0.898 176 L HN 0.428 nan 8.230 nan 0.000 0.433 177 A N -0.025 122.924 122.820 0.215 0.000 1.969 177 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 177 A C 1.914 179.764 177.584 0.443 0.000 1.169 177 A CA 1.554 53.835 52.037 0.406 0.000 0.635 177 A CB -0.504 18.692 19.000 0.328 0.000 0.810 177 A HN 0.405 nan 8.150 nan 0.000 0.445 178 N N -0.056 118.833 118.700 0.314 0.000 2.520 178 N HA 0.030 4.769 4.740 -0.002 0.000 0.185 178 N C 1.320 176.974 175.510 0.239 0.000 1.068 178 N CA 1.181 54.395 53.050 0.273 0.000 0.911 178 N CB -0.123 38.486 38.487 0.205 0.000 0.961 178 N HN 0.527 nan 8.380 nan 0.000 0.446 179 A N -1.016 121.950 122.820 0.243 0.000 2.127 179 A HA 0.147 4.466 4.320 -0.002 0.000 0.204 179 A C 1.668 179.393 177.584 0.234 0.000 1.243 179 A CA -0.313 51.848 52.037 0.208 0.000 0.887 179 A CB -0.368 18.736 19.000 0.173 0.000 0.933 179 A HN 0.129 nan 8.150 nan 0.000 0.479 180 F N 0.185 120.161 119.950 0.045 0.000 2.091 180 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 180 F C 1.179 176.797 175.800 -0.303 0.000 1.103 180 F CA 1.330 59.253 58.000 -0.129 0.000 1.228 180 F CB -0.387 38.461 39.000 -0.253 0.000 0.984 180 F HN 0.331 nan 8.300 nan 0.000 0.477 181 Y N 0.386 120.521 120.300 -0.276 0.000 2.708 181 Y HA 0.433 4.981 4.550 -0.002 0.000 0.287 181 Y C 1.004 176.864 175.900 -0.067 0.000 1.145 181 Y CA 0.055 57.977 58.100 -0.296 0.000 1.249 181 Y CB -0.008 38.223 38.460 -0.381 0.000 1.152 181 Y HN 0.268 nan 8.280 nan 0.000 0.532 182 G N 0.223 109.077 108.800 0.090 0.000 2.698 182 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.233 182 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.233 182 G C -0.908 174.071 174.900 0.131 0.000 1.352 182 G CA -0.698 44.466 45.100 0.106 0.000 0.879 182 G HN 0.180 nan 8.290 nan 0.000 0.567 183 D N 0.735 121.198 120.400 0.105 0.000 2.450 183 D HA 0.318 4.957 4.640 -0.002 0.000 0.247 183 D C 1.290 177.650 176.300 0.101 0.000 1.162 183 D CA 0.211 54.272 54.000 0.101 0.000 0.879 183 D CB 0.451 41.298 40.800 0.078 0.000 1.163 183 D HN 0.526 nan 8.370 nan 0.000 0.472 184 L N 1.822 123.111 121.223 0.109 0.000 2.456 184 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 184 L C 0.741 177.644 176.870 0.055 0.000 1.189 184 L CA -0.508 54.384 54.840 0.087 0.000 0.846 184 L CB 0.397 42.505 42.059 0.082 0.000 1.111 184 L HN 0.185 nan 8.230 nan 0.000 0.475 185 V N -1.054 118.879 119.914 0.031 0.000 2.716 185 V HA 0.423 4.542 4.120 -0.002 0.000 0.304 185 V C 0.038 176.134 176.094 0.003 0.000 1.053 185 V CA -0.980 61.331 62.300 0.017 0.000 0.984 185 V CB 1.603 33.431 31.823 0.008 0.000 1.021 185 V HN 0.590 nan 8.190 nan 0.000 0.467 186 D N 0.000 120.403 120.400 0.004 0.000 6.856 186 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 186 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 186 D CB 0.000 40.802 40.800 0.004 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683