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 2h1o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILLDTNVIS EPLRPQPNER VVAWLDSLIL EDVYLSAITV AEMRLGVALL DATA SEQUENCE LNGKKKNVLH ERMEQSILPL FAGRILPFDE PVAAIYAQIR SYAKTHGKEI DATA SEQUENCE AAADGYIAAT AKQHSMTVAT RDTGSFFAAD VAVFNPWHLE HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 I N 1.298 121.985 120.570 0.193 0.000 2.603 2 I HA 0.721 4.890 4.170 -0.002 0.000 0.300 2 I C -1.340 174.932 176.117 0.259 0.000 1.017 2 I CA -1.080 60.345 61.300 0.209 0.000 1.098 2 I CB 1.946 40.092 38.000 0.243 0.000 1.279 2 I HN 0.593 nan 8.210 nan 0.000 0.437 3 L N 6.380 127.728 121.223 0.208 0.000 2.298 3 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 3 L C -0.706 176.270 176.870 0.177 0.000 1.013 3 L CA -0.195 54.765 54.840 0.200 0.000 0.824 3 L CB 1.019 43.159 42.059 0.135 0.000 1.221 3 L HN 0.429 nan 8.230 nan 0.000 0.418 4 L N 4.157 125.500 121.223 0.199 0.000 2.319 4 L HA 0.301 4.639 4.340 -0.002 0.000 0.280 4 L C -0.102 176.830 176.870 0.102 0.000 1.099 4 L CA -0.344 54.602 54.840 0.177 0.000 0.828 4 L CB 0.936 43.112 42.059 0.195 0.000 1.150 4 L HN 0.572 nan 8.230 nan 0.000 0.442 5 D N 1.512 121.963 120.400 0.085 0.000 2.253 5 D HA 0.145 4.784 4.640 -0.002 0.000 0.249 5 D C 1.127 177.478 176.300 0.085 0.000 1.049 5 D CA -0.335 53.706 54.000 0.069 0.000 0.929 5 D CB 1.728 42.546 40.800 0.031 0.000 1.176 5 D HN 0.526 nan 8.370 nan 0.000 0.437 6 T N 2.312 116.910 114.554 0.074 0.000 2.567 6 T HA -0.339 4.010 4.350 -0.002 0.000 0.261 6 T C 1.468 176.219 174.700 0.085 0.000 1.123 6 T CA 2.421 64.558 62.100 0.062 0.000 1.166 6 T CB -0.763 68.138 68.868 0.056 0.000 0.860 6 T HN 0.728 nan 8.240 nan 0.000 0.436 7 N N 1.362 120.117 118.700 0.092 0.000 2.334 7 N HA -0.090 4.649 4.740 -0.002 0.000 0.187 7 N C 1.481 177.139 175.510 0.247 0.000 1.016 7 N CA 1.161 54.281 53.050 0.117 0.000 0.879 7 N CB -0.611 37.896 38.487 0.033 0.000 0.965 7 N HN 0.343 nan 8.380 nan 0.000 0.438 8 V N 0.332 120.396 119.914 0.250 0.000 2.300 8 V HA -0.030 4.088 4.120 -0.002 0.000 0.241 8 V C 2.283 178.500 176.094 0.205 0.000 1.034 8 V CA 0.705 63.188 62.300 0.305 0.000 1.021 8 V CB -0.569 31.426 31.823 0.286 0.000 0.662 8 V HN 0.313 nan 8.190 nan 0.000 0.458 9 I N 0.701 121.364 120.570 0.155 0.000 2.502 9 I HA -0.229 3.940 4.170 -0.002 0.000 0.258 9 I C 2.227 178.400 176.117 0.093 0.000 1.172 9 I CA 1.640 63.004 61.300 0.106 0.000 1.430 9 I CB -0.532 37.487 38.000 0.032 0.000 1.086 9 I HN 0.340 nan 8.210 nan 0.000 0.440 10 S N -0.091 115.676 115.700 0.112 0.000 2.406 10 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 10 S C 1.673 176.346 174.600 0.121 0.000 1.030 10 S CA 0.565 58.825 58.200 0.101 0.000 0.958 10 S CB 0.089 63.348 63.200 0.098 0.000 0.811 10 S HN 0.372 nan 8.310 nan 0.000 0.489 11 E N 2.025 122.331 120.200 0.176 0.000 2.086 11 E HA -0.161 4.187 4.350 -0.002 0.000 0.205 11 E C -1.032 175.622 176.600 0.090 0.000 1.027 11 E CA 2.084 58.589 56.400 0.174 0.000 0.830 11 E CB -1.136 28.654 29.700 0.151 0.000 0.751 11 E HN 0.349 nan 8.360 nan 0.000 0.456 12 P HA -0.102 nan 4.420 nan 0.000 0.218 12 P C 1.109 178.436 177.300 0.045 0.000 1.149 12 P CA 1.096 64.220 63.100 0.040 0.000 0.817 12 P CB -0.040 31.683 31.700 0.037 0.000 0.785 13 L N -1.684 119.571 121.223 0.053 0.000 2.456 13 L HA -0.061 4.278 4.340 -0.002 0.000 0.224 13 L C 1.394 178.292 176.870 0.048 0.000 1.148 13 L CA 0.605 55.473 54.840 0.047 0.000 0.825 13 L CB -0.501 41.586 42.059 0.047 0.000 0.937 13 L HN -0.009 nan 8.230 nan 0.000 0.450 14 R N -0.168 120.367 120.500 0.058 0.000 2.649 14 R HA 0.121 4.460 4.340 -0.002 0.000 0.270 14 R C -1.360 174.969 176.300 0.048 0.000 1.105 14 R CA -1.539 54.596 56.100 0.059 0.000 1.193 14 R CB -0.381 29.967 30.300 0.080 0.000 1.120 14 R HN -0.213 nan 8.270 nan 0.000 0.561 15 P HA -0.218 nan 4.420 nan 0.000 0.208 15 P C 0.152 177.473 177.300 0.036 0.000 1.180 15 P CA 1.312 64.435 63.100 0.037 0.000 0.935 15 P CB 0.226 31.947 31.700 0.035 0.000 0.785 16 Q N -0.160 119.665 119.800 0.043 0.000 2.788 16 Q HA 0.183 4.522 4.340 -0.002 0.000 0.278 16 Q C -2.322 173.708 176.000 0.049 0.000 1.126 16 Q CA -1.946 53.881 55.803 0.040 0.000 1.017 16 Q CB 0.085 28.846 28.738 0.039 0.000 1.219 16 Q HN 0.197 nan 8.270 nan 0.000 0.503 17 P HA -0.081 nan 4.420 nan 0.000 0.261 17 P C 0.022 177.330 177.300 0.014 0.000 1.183 17 P CA 0.066 63.191 63.100 0.041 0.000 0.761 17 P CB 0.300 32.016 31.700 0.026 0.000 0.785 18 N N 3.160 121.866 118.700 0.011 0.000 2.315 18 N HA -0.141 4.598 4.740 -0.002 0.000 0.270 18 N C 1.255 176.695 175.510 -0.117 0.000 1.329 18 N CA 0.388 53.405 53.050 -0.056 0.000 0.860 18 N CB 0.668 39.053 38.487 -0.170 0.000 1.095 18 N HN 0.465 nan 8.380 nan 0.000 0.487 19 E N 5.002 125.164 120.200 -0.064 0.000 2.058 19 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 19 E C 1.818 178.373 176.600 -0.074 0.000 0.997 19 E CA 1.408 57.777 56.400 -0.052 0.000 0.801 19 E CB -0.305 29.382 29.700 -0.021 0.000 0.746 19 E HN 0.703 nan 8.360 nan 0.000 0.450 20 R N 0.503 120.943 120.500 -0.099 0.000 2.117 20 R HA -0.145 4.193 4.340 -0.002 0.000 0.243 20 R C 2.056 178.283 176.300 -0.122 0.000 1.143 20 R CA 1.732 57.776 56.100 -0.093 0.000 0.968 20 R CB -0.238 29.996 30.300 -0.110 0.000 0.863 20 R HN 0.256 nan 8.270 nan 0.000 0.444 21 V N -0.312 119.424 119.914 -0.297 0.000 2.379 21 V HA -0.172 3.947 4.120 -0.002 0.000 0.245 21 V C 2.290 178.357 176.094 -0.046 0.000 1.044 21 V CA 1.404 63.514 62.300 -0.318 0.000 1.036 21 V CB -0.187 31.178 31.823 -0.763 0.000 0.664 21 V HN 0.167 nan 8.190 nan 0.000 0.453 22 V N 0.452 120.326 119.914 -0.067 0.000 2.490 22 V HA -0.233 3.885 4.120 -0.002 0.000 0.250 22 V C 2.700 178.805 176.094 0.019 0.000 1.061 22 V CA 1.881 64.175 62.300 -0.010 0.000 1.064 22 V CB -0.971 30.839 31.823 -0.021 0.000 0.670 22 V HN 0.550 nan 8.190 nan 0.000 0.461 23 A N -0.937 121.902 122.820 0.031 0.000 1.902 23 A HA -0.279 4.039 4.320 -0.002 0.000 0.217 23 A C 1.962 179.601 177.584 0.091 0.000 1.181 23 A CA 1.922 53.987 52.037 0.047 0.000 0.623 23 A CB -0.892 18.139 19.000 0.051 0.000 0.818 23 A HN 0.736 nan 8.150 nan 0.000 0.443 24 W N 0.523 121.807 121.300 -0.028 0.000 2.388 24 W HA -0.088 4.571 4.660 -0.002 0.000 0.294 24 W C 1.655 178.179 176.519 0.009 0.000 1.212 24 W CA 1.615 58.969 57.345 0.016 0.000 1.271 24 W CB -0.245 29.263 29.460 0.080 0.000 1.126 24 W HN 0.245 nan 8.180 nan 0.000 0.535 25 L N 0.275 121.467 121.223 -0.053 0.000 2.141 25 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 25 L C 2.028 178.735 176.870 -0.271 0.000 1.094 25 L CA 1.469 56.157 54.840 -0.253 0.000 0.763 25 L CB -0.702 41.342 42.059 -0.025 0.000 0.908 25 L HN -0.121 nan 8.230 nan 0.000 0.437 26 D N -0.771 119.531 120.400 -0.164 0.000 2.224 26 D HA -0.103 4.536 4.640 -0.002 0.000 0.205 26 D C 2.090 178.282 176.300 -0.181 0.000 0.965 26 D CA 1.332 55.247 54.000 -0.143 0.000 0.852 26 D CB 0.068 40.820 40.800 -0.080 0.000 0.947 26 D HN 0.295 nan 8.370 nan 0.000 0.494 27 S N -0.181 115.380 115.700 -0.232 0.000 2.786 27 S HA 0.088 4.557 4.470 -0.002 0.000 0.223 27 S C 0.695 175.104 174.600 -0.319 0.000 0.956 27 S CA -0.236 57.828 58.200 -0.226 0.000 0.961 27 S CB -0.422 62.669 63.200 -0.182 0.000 0.784 27 S HN 0.069 nan 8.310 nan 0.000 0.519 28 L N 0.876 121.882 121.223 -0.362 0.000 2.322 28 L HA 0.612 4.951 4.340 -0.002 0.000 0.269 28 L C -0.224 176.501 176.870 -0.241 0.000 1.012 28 L CA -1.075 53.549 54.840 -0.361 0.000 0.815 28 L CB 1.731 43.498 42.059 -0.487 0.000 1.295 28 L HN 0.167 nan 8.230 nan 0.000 0.438 29 I N 2.219 122.666 120.570 -0.205 0.000 2.359 29 I HA 0.026 4.194 4.170 -0.002 0.000 0.284 29 I C 0.833 176.837 176.117 -0.189 0.000 1.018 29 I CA -0.514 60.685 61.300 -0.169 0.000 1.173 29 I CB 1.800 39.722 38.000 -0.130 0.000 1.326 29 I HN 0.594 nan 8.210 nan 0.000 0.462 30 L N 6.155 127.244 121.223 -0.224 0.000 2.026 30 L HA -0.295 4.043 4.340 -0.002 0.000 0.231 30 L C 2.040 178.725 176.870 -0.308 0.000 1.095 30 L CA 2.246 56.903 54.840 -0.306 0.000 0.810 30 L CB -0.399 41.462 42.059 -0.330 0.000 0.909 30 L HN 0.574 nan 8.230 nan 0.000 0.444 31 E N -0.687 119.367 120.200 -0.244 0.000 2.444 31 E HA -0.224 4.125 4.350 -0.002 0.000 0.204 31 E C 1.754 178.243 176.600 -0.185 0.000 1.049 31 E CA 1.177 57.442 56.400 -0.224 0.000 0.872 31 E CB -0.385 29.229 29.700 -0.144 0.000 0.791 31 E HN 0.624 nan 8.360 nan 0.000 0.548 32 D N -0.631 119.689 120.400 -0.132 0.000 2.392 32 D HA 0.003 4.641 4.640 -0.002 0.000 0.206 32 D C -0.300 176.054 176.300 0.089 0.000 1.046 32 D CA 0.140 54.144 54.000 0.006 0.000 0.865 32 D CB 0.703 41.492 40.800 -0.018 0.000 0.969 32 D HN -0.077 nan 8.370 nan 0.000 0.509 33 V N 1.960 121.845 119.914 -0.048 0.000 2.465 33 V HA 0.232 4.351 4.120 -0.002 0.000 0.279 33 V C -0.564 175.580 176.094 0.083 0.000 1.045 33 V CA -0.329 62.026 62.300 0.092 0.000 0.938 33 V CB 0.781 32.639 31.823 0.058 0.000 0.986 33 V HN -0.021 nan 8.190 nan 0.000 0.467 34 Y N 3.939 124.368 120.300 0.215 0.000 2.602 34 Y HA 0.744 5.293 4.550 -0.002 0.000 0.342 34 Y C -0.077 175.930 175.900 0.178 0.000 1.029 34 Y CA -0.990 57.245 58.100 0.225 0.000 1.080 34 Y CB 1.847 40.376 38.460 0.114 0.000 1.284 34 Y HN 0.376 nan 8.280 nan 0.000 0.485 35 L N 0.952 122.326 121.223 0.253 0.000 2.370 35 L HA 0.551 4.889 4.340 -0.002 0.000 0.266 35 L C -0.308 176.627 176.870 0.109 0.000 1.002 35 L CA -0.946 53.928 54.840 0.056 0.000 0.818 35 L CB 2.267 44.200 42.059 -0.211 0.000 1.325 35 L HN 0.561 nan 8.230 nan 0.000 0.418 36 S N 0.557 116.314 115.700 0.095 0.000 2.562 36 S HA 0.447 4.916 4.470 -0.002 0.000 0.275 36 S C 1.058 175.704 174.600 0.078 0.000 1.281 36 S CA 0.135 58.407 58.200 0.121 0.000 1.045 36 S CB 1.729 65.022 63.200 0.156 0.000 0.962 36 S HN 0.713 nan 8.310 nan 0.000 0.503 37 A N 5.692 128.563 122.820 0.085 0.000 1.917 37 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 37 A C 2.031 179.635 177.584 0.033 0.000 1.182 37 A CA 1.508 53.575 52.037 0.050 0.000 0.633 37 A CB -0.802 18.232 19.000 0.056 0.000 0.819 37 A HN 0.845 nan 8.150 nan 0.000 0.448 38 I N -0.139 120.461 120.570 0.050 0.000 2.118 38 I HA -0.231 3.938 4.170 -0.002 0.000 0.241 38 I C 2.579 178.723 176.117 0.045 0.000 1.070 38 I CA 2.242 63.567 61.300 0.042 0.000 1.327 38 I CB -1.987 36.070 38.000 0.095 0.000 1.034 38 I HN 0.262 nan 8.210 nan 0.000 0.405 39 T N 1.243 115.830 114.554 0.054 0.000 2.746 39 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 39 T C 2.174 176.869 174.700 -0.008 0.000 1.039 39 T CA 1.368 63.486 62.100 0.030 0.000 1.142 39 T CB -0.292 68.591 68.868 0.025 0.000 0.866 39 T HN 0.130 nan 8.240 nan 0.000 0.444 40 V N 1.877 121.775 119.914 -0.026 0.000 2.332 40 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 40 V C 2.862 178.941 176.094 -0.025 0.000 1.055 40 V CA 1.723 63.994 62.300 -0.048 0.000 1.038 40 V CB -1.389 30.405 31.823 -0.047 0.000 0.651 40 V HN 0.530 nan 8.190 nan 0.000 0.450 41 A N -0.251 122.564 122.820 -0.009 0.000 1.859 41 A HA -0.334 3.985 4.320 -0.002 0.000 0.217 41 A C 2.207 179.792 177.584 0.001 0.000 1.198 41 A CA 2.348 54.382 52.037 -0.004 0.000 0.629 41 A CB -0.734 18.265 19.000 -0.002 0.000 0.830 41 A HN 0.600 nan 8.150 nan 0.000 0.446 42 E N -1.069 119.136 120.200 0.008 0.000 2.086 42 E HA -0.262 4.086 4.350 -0.002 0.000 0.200 42 E C 2.147 178.751 176.600 0.007 0.000 1.012 42 E CA 1.866 58.274 56.400 0.013 0.000 0.812 42 E CB -0.251 29.463 29.700 0.024 0.000 0.743 42 E HN 0.685 nan 8.360 nan 0.000 0.453 43 M N -0.145 119.452 119.600 -0.005 0.000 2.067 43 M HA -0.182 4.297 4.480 -0.002 0.000 0.260 43 M C 2.306 178.601 176.300 -0.009 0.000 1.069 43 M CA 1.417 56.710 55.300 -0.011 0.000 1.117 43 M CB -0.157 32.421 32.600 -0.037 0.000 1.334 43 M HN -0.015 nan 8.290 nan 0.000 0.407 44 R N 0.130 120.619 120.500 -0.017 0.000 2.117 44 R HA -0.174 4.164 4.340 -0.002 0.000 0.243 44 R C 2.120 178.431 176.300 0.017 0.000 1.143 44 R CA 1.318 57.412 56.100 -0.011 0.000 0.968 44 R CB -0.917 29.374 30.300 -0.015 0.000 0.863 44 R HN 0.336 nan 8.270 nan 0.000 0.444 45 L N 0.118 121.350 121.223 0.016 0.000 2.131 45 L HA 0.104 4.443 4.340 -0.002 0.000 0.206 45 L C 2.099 178.983 176.870 0.025 0.000 1.087 45 L CA 1.855 56.708 54.840 0.022 0.000 0.767 45 L CB -0.896 41.172 42.059 0.016 0.000 0.917 45 L HN 0.121 nan 8.230 nan 0.000 0.441 46 G N -0.879 107.934 108.800 0.021 0.000 2.448 46 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 46 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 46 G C 1.411 176.329 174.900 0.030 0.000 1.127 46 G CA 1.100 46.214 45.100 0.023 0.000 0.766 46 G HN 0.338 nan 8.290 nan 0.000 0.552 47 V N 1.240 121.176 119.914 0.037 0.000 2.302 47 V HA 0.009 4.127 4.120 -0.002 0.000 0.243 47 V C 3.275 179.408 176.094 0.066 0.000 1.036 47 V CA 1.690 64.023 62.300 0.055 0.000 1.020 47 V CB -0.837 31.026 31.823 0.066 0.000 0.657 47 V HN 0.424 nan 8.190 nan 0.000 0.453 48 A N -0.144 122.720 122.820 0.073 0.000 1.997 48 A HA -0.222 4.097 4.320 -0.002 0.000 0.221 48 A C 2.103 179.708 177.584 0.036 0.000 1.172 48 A CA 1.899 53.973 52.037 0.062 0.000 0.645 48 A CB -0.680 18.354 19.000 0.056 0.000 0.813 48 A HN 0.542 nan 8.150 nan 0.000 0.454 49 L N -0.662 120.579 121.223 0.031 0.000 2.610 49 L HA 0.109 4.448 4.340 -0.002 0.000 0.232 49 L C 0.404 177.286 176.870 0.020 0.000 1.149 49 L CA -0.321 54.532 54.840 0.021 0.000 0.872 49 L CB -0.379 41.691 42.059 0.018 0.000 0.992 49 L HN 0.305 nan 8.230 nan 0.000 0.447 50 L N 0.560 121.797 121.223 0.024 0.000 2.417 50 L HA 0.133 4.471 4.340 -0.002 0.000 0.268 50 L C 0.277 177.156 176.870 0.015 0.000 1.158 50 L CA -0.416 54.437 54.840 0.021 0.000 0.819 50 L CB 0.738 42.813 42.059 0.027 0.000 1.112 50 L HN 0.017 nan 8.230 nan 0.000 0.458 51 L N 2.920 124.150 121.223 0.012 0.000 2.490 51 L HA 0.010 4.349 4.340 -0.002 0.000 0.274 51 L C 0.614 177.488 176.870 0.006 0.000 1.201 51 L CA -0.150 54.694 54.840 0.008 0.000 0.869 51 L CB -0.191 41.873 42.059 0.007 0.000 1.123 51 L HN 0.620 nan 8.230 nan 0.000 0.484 52 N N 2.645 121.346 118.700 0.001 0.000 2.411 52 N HA 0.184 4.922 4.740 -0.002 0.000 0.265 52 N C 0.170 175.679 175.510 -0.002 0.000 1.266 52 N CA 0.486 53.534 53.050 -0.004 0.000 0.889 52 N CB 1.069 39.550 38.487 -0.009 0.000 1.069 52 N HN 0.846 nan 8.380 nan 0.000 0.476 53 G N 1.031 109.830 108.800 -0.001 0.000 2.490 53 G HA2 0.035 3.994 3.960 -0.002 0.000 0.308 53 G HA3 0.035 3.994 3.960 -0.002 0.000 0.308 53 G C 0.381 175.283 174.900 0.003 0.000 1.286 53 G CA -0.292 44.809 45.100 0.002 0.000 0.825 53 G HN 0.225 nan 8.290 nan 0.000 0.479 54 K N 0.060 120.464 120.400 0.006 0.000 2.025 54 K HA 0.012 4.330 4.320 -0.002 0.000 0.207 54 K C 2.347 178.957 176.600 0.016 0.000 1.049 54 K CA 1.522 57.814 56.287 0.009 0.000 0.933 54 K CB -0.423 32.083 32.500 0.009 0.000 0.714 54 K HN 0.500 nan 8.250 nan 0.000 0.438 55 K N 1.175 121.586 120.400 0.018 0.000 2.044 55 K HA -0.217 4.101 4.320 -0.002 0.000 0.210 55 K C 2.115 178.735 176.600 0.033 0.000 1.049 55 K CA 1.970 58.272 56.287 0.024 0.000 0.927 55 K CB -0.115 32.398 32.500 0.022 0.000 0.713 55 K HN 0.021 nan 8.250 nan 0.000 0.443 56 K N 0.099 120.518 120.400 0.031 0.000 2.148 56 K HA -0.131 4.187 4.320 -0.002 0.000 0.204 56 K C 1.505 178.141 176.600 0.059 0.000 1.050 56 K CA 1.687 58.001 56.287 0.044 0.000 0.942 56 K CB 0.015 32.533 32.500 0.029 0.000 0.724 56 K HN 0.141 nan 8.250 nan 0.000 0.446 57 N N 0.108 118.828 118.700 0.033 0.000 2.171 57 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 57 N C 1.620 177.174 175.510 0.073 0.000 1.021 57 N CA 1.231 54.298 53.050 0.028 0.000 0.854 57 N CB -0.046 38.441 38.487 0.001 0.000 0.994 57 N HN -0.053 nan 8.380 nan 0.000 0.426 58 V N 0.818 120.766 119.914 0.057 0.000 2.270 58 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 58 V C 2.226 178.362 176.094 0.069 0.000 1.043 58 V CA 1.126 63.459 62.300 0.056 0.000 1.014 58 V CB -0.702 31.144 31.823 0.038 0.000 0.645 58 V HN 0.241 nan 8.190 nan 0.000 0.447 59 L N -0.014 121.250 121.223 0.068 0.000 2.043 59 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 59 L C 2.549 179.464 176.870 0.075 0.000 1.075 59 L CA 2.315 57.192 54.840 0.061 0.000 0.752 59 L CB -1.111 40.982 42.059 0.056 0.000 0.891 59 L HN 0.515 nan 8.230 nan 0.000 0.432 60 H N -0.444 118.634 119.070 0.012 0.000 2.353 60 H HA -0.194 4.361 4.556 -0.002 0.000 0.300 60 H C 2.087 177.422 175.328 0.012 0.000 1.090 60 H CA 2.059 58.114 56.048 0.011 0.000 1.327 60 H CB 0.181 29.948 29.762 0.009 0.000 1.383 60 H HN 0.617 nan 8.280 nan 0.000 0.508 61 E N 0.065 120.372 120.200 0.178 0.000 2.015 61 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 61 E C 2.471 179.085 176.600 0.024 0.000 0.991 61 E CA 0.303 56.769 56.400 0.110 0.000 0.802 61 E CB 0.144 29.903 29.700 0.099 0.000 0.759 61 E HN 0.249 nan 8.360 nan 0.000 0.447 62 R N 0.343 120.859 120.500 0.027 0.000 2.119 62 R HA -0.207 4.131 4.340 -0.002 0.000 0.246 62 R C 2.284 178.581 176.300 -0.005 0.000 1.146 62 R CA 1.595 57.704 56.100 0.014 0.000 0.962 62 R CB -1.023 29.290 30.300 0.021 0.000 0.863 62 R HN 0.349 nan 8.270 nan 0.000 0.442 63 M N 1.382 120.964 119.600 -0.031 0.000 2.080 63 M HA -0.150 4.328 4.480 -0.002 0.000 0.260 63 M C 1.439 177.689 176.300 -0.084 0.000 1.068 63 M CA 1.844 57.106 55.300 -0.063 0.000 1.109 63 M CB -0.156 32.378 32.600 -0.110 0.000 1.342 63 M HN -0.033 nan 8.290 nan 0.000 0.405 64 E N -0.928 119.192 120.200 -0.133 0.000 2.340 64 E HA -0.003 4.345 4.350 -0.002 0.000 0.194 64 E C 1.908 178.486 176.600 -0.037 0.000 0.996 64 E CA 0.519 56.854 56.400 -0.108 0.000 0.869 64 E CB -0.051 29.541 29.700 -0.180 0.000 0.835 64 E HN 0.624 nan 8.360 nan 0.000 0.493 65 Q N -0.528 119.261 119.800 -0.018 0.000 2.378 65 Q HA 0.214 4.552 4.340 -0.002 0.000 0.216 65 Q C 1.305 177.310 176.000 0.008 0.000 0.892 65 Q CA 0.330 56.134 55.803 0.003 0.000 0.931 65 Q CB 1.177 29.922 28.738 0.013 0.000 1.086 65 Q HN 0.054 nan 8.270 nan 0.000 0.528 66 S N -0.298 115.409 115.700 0.012 0.000 3.393 66 S HA 0.197 4.665 4.470 -0.002 0.000 0.209 66 S C 1.815 176.443 174.600 0.046 0.000 0.897 66 S CA -0.244 57.968 58.200 0.020 0.000 0.825 66 S CB -0.022 63.189 63.200 0.018 0.000 0.898 66 S HN 0.087 nan 8.310 nan 0.000 0.615 67 I N 2.909 123.516 120.570 0.061 0.000 2.139 67 I HA -0.256 3.912 4.170 -0.002 0.000 0.211 67 I C 2.211 178.452 176.117 0.206 0.000 1.000 67 I CA 1.353 62.730 61.300 0.129 0.000 1.327 67 I CB -0.871 37.179 38.000 0.082 0.000 1.052 67 I HN 0.197 nan 8.210 nan 0.000 0.385 68 L N 0.332 121.629 121.223 0.123 0.000 2.082 68 L HA -0.254 4.084 4.340 -0.002 0.000 0.223 68 L C -0.085 176.897 176.870 0.186 0.000 1.086 68 L CA 2.113 57.030 54.840 0.128 0.000 0.793 68 L CB -2.303 39.763 42.059 0.012 0.000 0.896 68 L HN 0.272 nan 8.230 nan 0.000 0.441 69 P HA -0.198 nan 4.420 nan 0.000 0.217 69 P C 1.783 179.116 177.300 0.055 0.000 1.148 69 P CA 1.327 64.464 63.100 0.062 0.000 0.828 69 P CB -0.011 31.704 31.700 0.026 0.000 0.783 70 L N -3.098 118.162 121.223 0.063 0.000 2.549 70 L HA -0.100 4.239 4.340 -0.002 0.000 0.230 70 L C 0.970 177.649 176.870 -0.319 0.000 1.162 70 L CA 0.991 55.753 54.840 -0.130 0.000 0.834 70 L CB -0.582 41.351 42.059 -0.208 0.000 0.947 70 L HN -0.016 nan 8.230 nan 0.000 0.452 71 F N -0.675 119.227 119.950 -0.080 0.000 2.735 71 F HA 0.354 4.880 4.527 -0.002 0.000 0.308 71 F C 1.277 177.022 175.800 -0.093 0.000 1.112 71 F CA -0.844 57.092 58.000 -0.107 0.000 1.235 71 F CB -0.212 38.742 39.000 -0.077 0.000 1.027 71 F HN -0.168 nan 8.300 nan 0.000 0.528 72 A N 0.455 123.314 122.820 0.066 0.000 2.566 72 A HA 0.376 4.695 4.320 -0.002 0.000 0.245 72 A C 1.626 179.212 177.584 0.003 0.000 1.056 72 A CA 1.107 53.163 52.037 0.032 0.000 0.757 72 A CB -0.754 18.250 19.000 0.007 0.000 0.979 72 A HN 1.111 nan 8.150 nan 0.000 0.508 73 G N 2.414 111.229 108.800 0.026 0.000 2.205 73 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.261 73 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.261 73 G C 0.692 175.621 174.900 0.047 0.000 0.980 73 G CA 0.640 45.756 45.100 0.026 0.000 0.632 73 G HN 0.870 nan 8.290 nan 0.000 0.533 74 R N -0.192 120.319 120.500 0.018 0.000 2.700 74 R HA 0.441 4.779 4.340 -0.002 0.000 0.377 74 R C 0.005 176.432 176.300 0.212 0.000 1.130 74 R CA -0.216 55.876 56.100 -0.013 0.000 1.055 74 R CB 0.427 30.360 30.300 -0.612 0.000 1.387 74 R HN 0.384 nan 8.270 nan 0.000 0.580 75 I N 2.327 123.005 120.570 0.180 0.000 2.354 75 I HA 0.244 4.412 4.170 -0.002 0.000 0.286 75 I C -0.153 176.053 176.117 0.147 0.000 1.007 75 I CA -0.691 60.699 61.300 0.149 0.000 1.167 75 I CB 1.494 39.544 38.000 0.084 0.000 1.320 75 I HN -0.033 nan 8.210 nan 0.000 0.458 76 L N 8.895 130.219 121.223 0.168 0.000 2.315 76 L HA 0.362 4.700 4.340 -0.002 0.000 0.283 76 L C -1.987 174.962 176.870 0.132 0.000 1.089 76 L CA -1.701 53.226 54.840 0.145 0.000 0.833 76 L CB 0.169 42.324 42.059 0.159 0.000 1.170 76 L HN 0.303 nan 8.230 nan 0.000 0.442 77 P HA -0.011 nan 4.420 nan 0.000 0.274 77 P C -0.843 176.528 177.300 0.118 0.000 1.231 77 P CA -0.305 62.855 63.100 0.100 0.000 0.790 77 P CB 0.873 32.612 31.700 0.066 0.000 0.951 78 F N 3.099 123.025 119.950 -0.041 0.000 2.425 78 F HA 0.158 4.683 4.527 -0.002 0.000 0.354 78 F C 0.154 175.903 175.800 -0.086 0.000 1.162 78 F CA -0.608 57.340 58.000 -0.086 0.000 1.250 78 F CB -0.439 38.436 39.000 -0.209 0.000 1.579 78 F HN 0.190 nan 8.300 nan 0.000 0.589 79 D N 1.497 121.759 120.400 -0.230 0.000 2.423 79 D HA 0.044 4.682 4.640 -0.002 0.000 0.255 79 D C 1.276 177.403 176.300 -0.288 0.000 1.174 79 D CA -0.434 53.462 54.000 -0.174 0.000 1.008 79 D CB 0.468 41.210 40.800 -0.096 0.000 1.101 79 D HN 0.343 nan 8.370 nan 0.000 0.516 80 E N 0.109 120.218 120.200 -0.152 0.000 2.086 80 E HA -0.182 4.167 4.350 -0.002 0.000 0.200 80 E C -0.887 175.618 176.600 -0.159 0.000 1.012 80 E CA 1.708 58.032 56.400 -0.127 0.000 0.812 80 E CB -1.465 28.199 29.700 -0.059 0.000 0.743 80 E HN 0.348 nan 8.360 nan 0.000 0.453 81 P HA -0.132 nan 4.420 nan 0.000 0.213 81 P C 1.832 179.013 177.300 -0.198 0.000 1.170 81 P CA 1.553 64.571 63.100 -0.138 0.000 0.898 81 P CB -0.142 31.485 31.700 -0.120 0.000 0.787 82 V N 0.090 119.817 119.914 -0.311 0.000 2.439 82 V HA -0.317 3.801 4.120 -0.002 0.000 0.253 82 V C 2.428 178.280 176.094 -0.403 0.000 1.074 82 V CA 2.163 64.223 62.300 -0.400 0.000 1.076 82 V CB -1.901 29.549 31.823 -0.620 0.000 0.664 82 V HN 0.127 nan 8.190 nan 0.000 0.461 83 A N 0.171 122.711 122.820 -0.467 0.000 1.877 83 A HA -0.133 4.185 4.320 -0.002 0.000 0.216 83 A C 2.494 180.142 177.584 0.105 0.000 1.186 83 A CA 2.190 54.148 52.037 -0.132 0.000 0.620 83 A CB -0.875 18.100 19.000 -0.041 0.000 0.822 83 A HN 0.610 nan 8.150 nan 0.000 0.443 84 A N 0.070 122.898 122.820 0.014 0.000 1.892 84 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 84 A C 2.144 179.757 177.584 0.048 0.000 1.188 84 A CA 1.701 53.760 52.037 0.036 0.000 0.631 84 A CB -0.678 18.316 19.000 -0.009 0.000 0.822 84 A HN 0.529 nan 8.150 nan 0.000 0.447 85 I N -1.983 118.600 120.570 0.022 0.000 2.179 85 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 85 I C 2.507 178.682 176.117 0.096 0.000 1.088 85 I CA 2.009 63.323 61.300 0.023 0.000 1.357 85 I CB -0.631 37.363 38.000 -0.010 0.000 1.051 85 I HN 0.584 nan 8.210 nan 0.000 0.409 86 Y N 2.178 122.517 120.300 0.064 0.000 2.102 86 Y HA -0.370 4.179 4.550 -0.002 0.000 0.280 86 Y C 2.541 178.508 175.900 0.111 0.000 1.178 86 Y CA 1.669 59.866 58.100 0.163 0.000 1.146 86 Y CB -0.517 38.171 38.460 0.380 0.000 0.968 86 Y HN 0.136 nan 8.280 nan 0.000 0.504 87 A N 0.415 123.302 122.820 0.112 0.000 1.917 87 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 87 A C 2.124 179.648 177.584 -0.100 0.000 1.182 87 A CA 2.384 54.405 52.037 -0.026 0.000 0.633 87 A CB -0.947 18.108 19.000 0.091 0.000 0.819 87 A HN 0.760 nan 8.150 nan 0.000 0.448 88 Q N -0.180 119.587 119.800 -0.055 0.000 2.062 88 Q HA 0.056 4.395 4.340 -0.002 0.000 0.196 88 Q C 1.735 177.692 176.000 -0.071 0.000 0.967 88 Q CA 1.646 57.417 55.803 -0.053 0.000 0.832 88 Q CB -0.747 27.959 28.738 -0.053 0.000 0.899 88 Q HN 0.548 nan 8.270 nan 0.000 0.442 89 I N 0.387 120.900 120.570 -0.095 0.000 2.300 89 I HA -0.311 3.858 4.170 -0.002 0.000 0.252 89 I C 2.537 178.584 176.117 -0.117 0.000 1.119 89 I CA 1.609 62.854 61.300 -0.092 0.000 1.384 89 I CB -0.255 37.709 38.000 -0.059 0.000 1.062 89 I HN 0.285 nan 8.210 nan 0.000 0.426 90 R N 0.146 120.511 120.500 -0.225 0.000 2.075 90 R HA -0.039 4.300 4.340 -0.002 0.000 0.220 90 R C 2.608 178.815 176.300 -0.155 0.000 1.118 90 R CA 1.428 57.379 56.100 -0.249 0.000 0.986 90 R CB -0.264 29.770 30.300 -0.442 0.000 0.884 90 R HN 0.399 nan 8.270 nan 0.000 0.439 91 S N 0.433 116.059 115.700 -0.123 0.000 2.382 91 S HA -0.212 4.257 4.470 -0.002 0.000 0.228 91 S C 1.850 176.420 174.600 -0.050 0.000 1.027 91 S CA 0.973 59.130 58.200 -0.070 0.000 0.991 91 S CB -0.681 62.495 63.200 -0.039 0.000 0.823 91 S HN 0.324 nan 8.310 nan 0.000 0.469 92 Y N 2.972 123.172 120.300 -0.167 0.000 2.036 92 Y HA -0.057 4.492 4.550 -0.002 0.000 0.273 92 Y C 2.839 178.583 175.900 -0.261 0.000 1.135 92 Y CA 1.283 59.240 58.100 -0.238 0.000 1.106 92 Y CB -1.258 37.035 38.460 -0.278 0.000 0.976 92 Y HN 0.270 nan 8.280 nan 0.000 0.483 93 A N 0.333 123.072 122.820 -0.135 0.000 1.940 93 A HA -0.386 3.933 4.320 -0.002 0.000 0.221 93 A C 2.300 179.784 177.584 -0.166 0.000 1.190 93 A CA 2.588 54.514 52.037 -0.186 0.000 0.647 93 A CB -1.060 17.856 19.000 -0.139 0.000 0.821 93 A HN 0.616 nan 8.150 nan 0.000 0.457 94 K N -0.479 119.840 120.400 -0.135 0.000 2.002 94 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 94 K C 1.438 177.992 176.600 -0.077 0.000 1.048 94 K CA 1.834 58.063 56.287 -0.096 0.000 0.930 94 K CB -0.420 32.030 32.500 -0.083 0.000 0.714 94 K HN 0.553 nan 8.250 nan 0.000 0.438 95 T N -1.415 113.091 114.554 -0.080 0.000 3.667 95 T HA 0.055 4.403 4.350 -0.002 0.000 0.240 95 T C -0.024 174.711 174.700 0.058 0.000 0.919 95 T CA 0.019 62.099 62.100 -0.032 0.000 0.928 95 T CB -0.172 68.683 68.868 -0.022 0.000 1.151 95 T HN 0.340 nan 8.240 nan 0.000 0.644 96 H N -1.451 117.468 119.070 -0.251 0.000 3.770 96 H HA 0.399 4.953 4.556 -0.002 0.000 0.264 96 H C 1.408 176.637 175.328 -0.163 0.000 1.164 96 H CA 0.090 55.983 56.048 -0.258 0.000 1.158 96 H CB 1.023 30.535 29.762 -0.417 0.000 1.653 96 H HN 0.548 nan 8.280 nan 0.000 0.795 97 G N 0.379 109.159 108.800 -0.033 0.000 2.261 97 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.228 97 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.228 97 G C -0.289 174.587 174.900 -0.040 0.000 2.090 97 G CA -0.320 44.759 45.100 -0.035 0.000 1.588 97 G HN 0.116 nan 8.290 nan 0.000 0.520 98 K N 3.013 123.388 120.400 -0.041 0.000 2.395 98 K HA 0.221 4.540 4.320 -0.002 0.000 0.283 98 K C 0.294 176.843 176.600 -0.085 0.000 1.068 98 K CA 0.306 56.563 56.287 -0.050 0.000 1.039 98 K CB 0.414 32.882 32.500 -0.052 0.000 0.924 98 K HN 0.641 nan 8.250 nan 0.000 0.468 99 E N 4.379 124.534 120.200 -0.074 0.000 2.313 99 E HA 0.243 4.591 4.350 -0.002 0.000 0.272 99 E C -0.502 176.032 176.600 -0.111 0.000 1.038 99 E CA -0.549 55.796 56.400 -0.091 0.000 0.863 99 E CB 0.733 30.389 29.700 -0.073 0.000 1.060 99 E HN 0.475 nan 8.360 nan 0.000 0.402 100 I N 2.621 123.109 120.570 -0.138 0.000 2.441 100 I HA 0.381 4.550 4.170 -0.002 0.000 0.295 100 I C -0.071 175.952 176.117 -0.157 0.000 0.994 100 I CA -1.059 60.139 61.300 -0.170 0.000 1.144 100 I CB 1.858 39.729 38.000 -0.214 0.000 1.314 100 I HN 0.549 nan 8.210 nan 0.000 0.445 101 A N 4.118 126.845 122.820 -0.156 0.000 2.450 101 A HA 0.525 4.844 4.320 -0.002 0.000 0.255 101 A C 1.365 178.838 177.584 -0.185 0.000 1.096 101 A CA 0.295 52.248 52.037 -0.140 0.000 0.778 101 A CB 0.585 19.514 19.000 -0.118 0.000 1.031 101 A HN 1.019 nan 8.150 nan 0.000 0.494 102 A N 3.173 125.875 122.820 -0.195 0.000 1.909 102 A HA -0.120 4.199 4.320 -0.002 0.000 0.221 102 A C 2.491 179.636 177.584 -0.730 0.000 1.223 102 A CA 3.271 55.087 52.037 -0.369 0.000 0.658 102 A CB -1.330 17.458 19.000 -0.354 0.000 0.831 102 A HN 1.928 nan 8.150 nan 0.000 0.462 103 A N -0.258 122.281 122.820 -0.470 0.000 1.869 103 A HA -0.287 4.031 4.320 -0.002 0.000 0.218 103 A C 1.775 179.276 177.584 -0.138 0.000 1.203 103 A CA 2.096 53.969 52.037 -0.273 0.000 0.638 103 A CB -0.886 18.068 19.000 -0.077 0.000 0.831 103 A HN 0.588 nan 8.150 nan 0.000 0.450 104 D N -0.684 119.640 120.400 -0.126 0.000 2.218 104 D HA -0.092 4.546 4.640 -0.002 0.000 0.204 104 D C 1.944 178.182 176.300 -0.102 0.000 0.976 104 D CA 1.350 55.275 54.000 -0.125 0.000 0.853 104 D CB -0.519 40.077 40.800 -0.340 0.000 0.939 104 D HN 0.517 nan 8.370 nan 0.000 0.481 105 G N -0.275 108.475 108.800 -0.084 0.000 2.403 105 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 105 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 105 G C 1.493 176.654 174.900 0.435 0.000 1.154 105 G CA 0.130 45.300 45.100 0.116 0.000 0.784 105 G HN 0.336 nan 8.290 nan 0.000 0.538 106 Y N 0.032 120.513 120.300 0.302 0.000 2.114 106 Y HA -0.116 4.432 4.550 -0.002 0.000 0.284 106 Y C 2.778 178.877 175.900 0.331 0.000 1.143 106 Y CA 0.167 58.419 58.100 0.254 0.000 1.135 106 Y CB -0.139 38.242 38.460 -0.131 0.000 0.980 106 Y HN 0.085 nan 8.280 nan 0.000 0.499 107 I N 0.343 121.176 120.570 0.437 0.000 2.127 107 I HA -0.321 3.848 4.170 -0.002 0.000 0.241 107 I C 2.588 178.967 176.117 0.436 0.000 1.075 107 I CA 1.539 63.084 61.300 0.408 0.000 1.334 107 I CB -1.089 37.173 38.000 0.438 0.000 1.040 107 I HN 0.168 nan 8.210 nan 0.000 0.405 108 A N 0.349 123.492 122.820 0.537 0.000 1.841 108 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 108 A C 2.547 180.306 177.584 0.292 0.000 1.199 108 A CA 2.558 54.876 52.037 0.468 0.000 0.621 108 A CB -1.444 17.743 19.000 0.312 0.000 0.835 108 A HN 0.429 nan 8.150 nan 0.000 0.445 109 A N -1.192 121.807 122.820 0.299 0.000 1.903 109 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 109 A C 2.334 180.015 177.584 0.163 0.000 1.191 109 A CA 2.808 54.990 52.037 0.243 0.000 0.638 109 A CB -1.608 17.637 19.000 0.407 0.000 0.823 109 A HN 0.499 nan 8.150 nan 0.000 0.451 110 T N 0.191 114.882 114.554 0.229 0.000 2.595 110 T HA -0.085 4.264 4.350 -0.002 0.000 0.264 110 T C 2.270 177.039 174.700 0.115 0.000 1.058 110 T CA 2.223 64.415 62.100 0.155 0.000 1.166 110 T CB -0.762 68.247 68.868 0.235 0.000 0.863 110 T HN 0.712 nan 8.240 nan 0.000 0.415 111 A N 1.787 124.700 122.820 0.155 0.000 1.869 111 A HA -0.284 4.035 4.320 -0.002 0.000 0.218 111 A C 2.188 179.812 177.584 0.068 0.000 1.203 111 A CA 2.649 54.757 52.037 0.119 0.000 0.638 111 A CB -0.859 18.214 19.000 0.122 0.000 0.831 111 A HN 0.574 nan 8.150 nan 0.000 0.450 112 K N -0.908 119.530 120.400 0.062 0.000 2.034 112 K HA -0.298 4.021 4.320 -0.002 0.000 0.214 112 K C 2.335 178.898 176.600 -0.063 0.000 1.051 112 K CA 2.009 58.304 56.287 0.014 0.000 0.931 112 K CB -0.327 32.183 32.500 0.017 0.000 0.715 112 K HN 0.589 nan 8.250 nan 0.000 0.446 113 Q N -0.183 119.529 119.800 -0.147 0.000 2.065 113 Q HA -0.227 4.112 4.340 -0.002 0.000 0.213 113 Q C 1.405 177.198 176.000 -0.344 0.000 1.012 113 Q CA 1.951 57.564 55.803 -0.316 0.000 0.876 113 Q CB -0.236 28.168 28.738 -0.557 0.000 0.954 113 Q HN 0.629 nan 8.270 nan 0.000 0.413 114 H N -0.162 118.880 119.070 -0.047 0.000 2.555 114 H HA 0.092 4.647 4.556 -0.002 0.000 0.283 114 H C 0.503 175.799 175.328 -0.054 0.000 1.037 114 H CA 0.795 56.801 56.048 -0.070 0.000 1.169 114 H CB -0.191 29.494 29.762 -0.130 0.000 1.375 114 H HN 0.320 nan 8.280 nan 0.000 0.582 115 S N -0.238 115.476 115.700 0.024 0.000 3.477 115 S HA -0.259 4.209 4.470 -0.002 0.000 0.371 115 S C 0.285 174.909 174.600 0.040 0.000 0.965 115 S CA 0.378 58.593 58.200 0.026 0.000 1.239 115 S CB -2.503 60.707 63.200 0.017 0.000 0.918 115 S HN 0.386 nan 8.310 nan 0.000 0.498 116 M N 0.820 120.450 119.600 0.050 0.000 2.371 116 M HA 0.439 4.918 4.480 -0.002 0.000 0.301 116 M C 0.534 176.873 176.300 0.064 0.000 1.173 116 M CA -0.365 54.964 55.300 0.048 0.000 1.020 116 M CB 1.109 33.732 32.600 0.038 0.000 1.490 116 M HN 0.257 nan 8.290 nan 0.000 0.485 117 T N 1.240 115.840 114.554 0.077 0.000 2.771 117 T HA 0.427 4.776 4.350 -0.002 0.000 0.281 117 T C -0.509 174.242 174.700 0.085 0.000 0.982 117 T CA -0.591 61.561 62.100 0.088 0.000 0.978 117 T CB 0.995 69.923 68.868 0.101 0.000 0.930 117 T HN 0.327 nan 8.240 nan 0.000 0.447 118 V N 3.297 123.220 119.914 0.015 0.000 2.432 118 V HA 0.525 4.644 4.120 -0.002 0.000 0.271 118 V C 0.524 176.585 176.094 -0.055 0.000 1.046 118 V CA -0.753 61.484 62.300 -0.105 0.000 0.945 118 V CB 0.846 32.400 31.823 -0.449 0.000 0.992 118 V HN 1.043 nan 8.190 nan 0.000 0.471 119 A N 4.285 127.128 122.820 0.037 0.000 2.260 119 A HA 0.705 5.024 4.320 -0.002 0.000 0.312 119 A C 0.100 177.675 177.584 -0.014 0.000 1.321 119 A CA -0.200 51.883 52.037 0.076 0.000 0.928 119 A CB 0.763 19.939 19.000 0.292 0.000 1.158 119 A HN 0.805 nan 8.150 nan 0.000 0.542 120 T N 0.669 115.173 114.554 -0.083 0.000 2.868 120 T HA 0.391 4.739 4.350 -0.002 0.000 0.306 120 T C 0.823 175.494 174.700 -0.049 0.000 1.224 120 T CA -0.510 61.565 62.100 -0.041 0.000 1.012 120 T CB 1.453 70.259 68.868 -0.104 0.000 1.221 120 T HN 0.676 nan 8.240 nan 0.000 0.499 121 R N 0.985 121.438 120.500 -0.078 0.000 2.200 121 R HA 0.109 4.447 4.340 -0.002 0.000 0.208 121 R C 0.191 176.346 176.300 -0.242 0.000 1.033 121 R CA 0.589 56.506 56.100 -0.306 0.000 1.000 121 R CB 0.184 29.935 30.300 -0.915 0.000 0.906 121 R HN 0.550 nan 8.270 nan 0.000 0.462 122 D N 0.869 121.214 120.400 -0.092 0.000 2.518 122 D HA 0.003 4.641 4.640 -0.002 0.000 0.230 122 D C 0.428 176.833 176.300 0.174 0.000 1.138 122 D CA 0.025 54.030 54.000 0.008 0.000 0.964 122 D CB 1.319 42.146 40.800 0.046 0.000 1.011 122 D HN 0.275 nan 8.370 nan 0.000 0.517 123 T N -1.054 113.565 114.554 0.107 0.000 3.035 123 T HA 0.047 4.396 4.350 -0.002 0.000 0.259 123 T C 2.062 176.939 174.700 0.295 0.000 1.078 123 T CA 0.667 62.898 62.100 0.217 0.000 1.132 123 T CB -0.034 68.875 68.868 0.069 0.000 0.900 123 T HN 0.209 nan 8.240 nan 0.000 0.480 124 G N 0.944 109.838 108.800 0.156 0.000 2.581 124 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.223 124 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.223 124 G C 1.723 176.884 174.900 0.434 0.000 1.094 124 G CA 1.247 46.456 45.100 0.181 0.000 0.736 124 G HN 0.597 nan 8.290 nan 0.000 0.588 125 S N -0.750 115.114 115.700 0.274 0.000 2.438 125 S HA 0.126 4.594 4.470 -0.002 0.000 0.220 125 S C 2.017 176.607 174.600 -0.018 0.000 1.045 125 S CA 0.399 58.627 58.200 0.047 0.000 0.940 125 S CB -0.335 62.741 63.200 -0.207 0.000 0.863 125 S HN 0.223 nan 8.310 nan 0.000 0.539 126 F N 2.766 122.806 119.950 0.150 0.000 2.115 126 F HA -0.116 4.410 4.527 -0.002 0.000 0.300 126 F C 2.107 177.975 175.800 0.114 0.000 1.092 126 F CA 1.781 59.849 58.000 0.114 0.000 1.245 126 F CB -1.058 38.018 39.000 0.126 0.000 0.995 126 F HN 0.466 nan 8.300 nan 0.000 0.481 127 F N 0.849 120.926 119.950 0.211 0.000 2.202 127 F HA -0.099 4.426 4.527 -0.002 0.000 0.301 127 F C 2.019 177.885 175.800 0.110 0.000 1.082 127 F CA 0.632 58.720 58.000 0.147 0.000 1.313 127 F CB -1.527 37.546 39.000 0.121 0.000 1.024 127 F HN -0.096 nan 8.300 nan 0.000 0.495 128 A N 0.374 122.590 122.820 -1.006 0.000 2.209 128 A HA 0.393 4.712 4.320 -0.002 0.000 0.212 128 A C 2.113 179.523 177.584 -0.290 0.000 1.158 128 A CA 0.849 52.382 52.037 -0.841 0.000 0.742 128 A CB -1.212 17.353 19.000 -0.725 0.000 0.790 128 A HN 0.590 nan 8.150 nan 0.000 0.472 129 A N -1.186 121.537 122.820 -0.162 0.000 2.387 129 A HA 0.406 4.725 4.320 -0.002 0.000 0.234 129 A C 0.393 177.953 177.584 -0.040 0.000 1.253 129 A CA 0.607 52.605 52.037 -0.065 0.000 0.894 129 A CB -0.227 18.761 19.000 -0.019 0.000 0.963 129 A HN 0.392 nan 8.150 nan 0.000 0.508 130 D N -1.432 118.951 120.400 -0.028 0.000 2.870 130 D HA -0.122 4.517 4.640 -0.002 0.000 0.228 130 D C -0.406 175.915 176.300 0.035 0.000 1.147 130 D CA 1.109 55.102 54.000 -0.012 0.000 0.757 130 D CB -1.402 39.330 40.800 -0.113 0.000 1.091 130 D HN 0.241 nan 8.370 nan 0.000 0.429 131 V N -0.095 119.879 119.914 0.100 0.000 2.628 131 V HA 0.771 4.889 4.120 -0.002 0.000 0.306 131 V C 0.656 176.842 176.094 0.153 0.000 1.045 131 V CA -0.646 61.730 62.300 0.126 0.000 0.905 131 V CB 2.012 33.945 31.823 0.183 0.000 0.997 131 V HN 0.270 nan 8.190 nan 0.000 0.436 132 A N 3.715 126.609 122.820 0.122 0.000 2.477 132 A HA 0.623 4.941 4.320 -0.002 0.000 0.246 132 A C -0.131 177.534 177.584 0.137 0.000 1.078 132 A CA 0.047 52.162 52.037 0.130 0.000 0.770 132 A CB 0.391 19.453 19.000 0.102 0.000 1.011 132 A HN 1.533 nan 8.150 nan 0.000 0.494 133 V N -0.109 119.902 119.914 0.162 0.000 3.040 133 V HA 0.925 5.044 4.120 -0.002 0.000 0.312 133 V C -0.928 175.282 176.094 0.194 0.000 1.115 133 V CA -0.945 61.438 62.300 0.137 0.000 0.998 133 V CB 1.768 33.686 31.823 0.158 0.000 1.042 133 V HN 1.145 nan 8.190 nan 0.000 0.433 134 F N 2.838 122.757 119.950 -0.051 0.000 2.588 134 F HA 0.630 5.156 4.527 -0.002 0.000 0.318 134 F C -0.960 174.724 175.800 -0.194 0.000 1.155 134 F CA -0.672 57.263 58.000 -0.108 0.000 0.967 134 F CB 1.971 40.890 39.000 -0.135 0.000 1.236 134 F HN 0.733 nan 8.300 nan 0.000 0.455 135 N N 7.775 125.890 118.700 -0.976 0.000 2.485 135 N HA 0.362 5.101 4.740 -0.002 0.000 0.243 135 N C -2.132 172.641 175.510 -1.228 0.000 0.987 135 N CA -2.418 50.135 53.050 -0.828 0.000 0.940 135 N CB 1.844 39.987 38.487 -0.573 0.000 1.122 135 N HN 0.378 nan 8.380 nan 0.000 0.509 136 P HA -0.032 nan 4.420 nan 0.000 0.242 136 P C 1.013 178.002 177.300 -0.519 0.000 1.197 136 P CA 0.501 63.032 63.100 -0.948 0.000 0.765 136 P CB 0.149 31.346 31.700 -0.837 0.000 0.936 137 W N -0.298 120.727 121.300 -0.458 0.000 2.576 137 W HA 0.011 4.670 4.660 -0.002 0.000 0.270 137 W C 0.973 177.417 176.519 -0.124 0.000 1.255 137 W CA 0.643 57.829 57.345 -0.264 0.000 1.314 137 W CB -0.278 28.992 29.460 -0.317 0.000 1.101 137 W HN 0.102 nan 8.180 nan 0.000 0.595 138 H N -0.066 118.945 119.070 -0.098 0.000 2.500 138 H HA 0.335 4.889 4.556 -0.002 0.000 0.351 138 H C 0.125 175.358 175.328 -0.158 0.000 1.281 138 H CA -0.257 55.721 56.048 -0.117 0.000 1.368 138 H CB 0.317 29.995 29.762 -0.140 0.000 1.616 138 H HN -0.282 nan 8.280 nan 0.000 0.591 139 L N 0.898 122.114 121.223 -0.012 0.000 2.379 139 L HA 0.196 4.534 4.340 -0.002 0.000 0.269 139 L C 0.697 177.429 176.870 -0.229 0.000 1.084 139 L CA -0.520 54.237 54.840 -0.139 0.000 0.802 139 L CB 0.661 42.581 42.059 -0.231 0.000 1.175 139 L HN 0.364 nan 8.230 nan 0.000 0.448 140 E N 1.241 121.329 120.200 -0.186 0.000 2.227 140 E HA 0.186 4.535 4.350 -0.002 0.000 0.282 140 E C -0.222 176.130 176.600 -0.414 0.000 1.015 140 E CA -0.157 56.190 56.400 -0.089 0.000 0.823 140 E CB 1.406 31.194 29.700 0.146 0.000 1.081 140 E HN 0.514 nan 8.360 nan 0.000 0.396 141 H N 0.956 119.986 119.070 -0.065 0.000 2.258 141 H HA -0.018 4.537 4.556 -0.002 0.000 0.250 141 H C -0.241 174.773 175.328 -0.523 0.000 0.908 141 H CA 0.770 56.675 56.048 -0.240 0.000 1.096 141 H CB -0.009 29.701 29.762 -0.087 0.000 1.422 141 H HN 0.761 nan 8.280 nan 0.000 0.469 142 H N 1.329 120.468 119.070 0.116 0.000 2.425 142 H HA -0.203 4.352 4.556 -0.002 0.000 0.304 142 H C -0.377 174.927 175.328 -0.040 0.000 0.891 142 H CA 0.848 56.849 56.048 -0.078 0.000 0.999 142 H CB -2.849 26.827 29.762 -0.143 0.000 1.601 142 H HN 0.730 nan 8.280 nan 0.000 0.319 143 H N 0.000 119.155 119.070 0.142 0.000 2.539 143 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 143 H CA 0.000 56.107 56.048 0.098 0.000 1.023 143 H CB 0.000 29.840 29.762 0.129 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496