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 1mnj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNTILT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE F 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.863 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 L N 1.042 122.192 121.223 -0.121 0.000 2.334 2 L HA 0.719 5.059 4.340 -0.001 0.000 0.272 2 L C 1.277 178.082 176.870 -0.107 0.000 1.020 2 L CA -0.594 54.055 54.840 -0.318 0.000 0.812 2 L CB 1.783 43.250 42.059 -0.986 0.000 1.264 2 L HN 0.845 nan 8.230 nan 0.000 0.439 3 S N -0.556 115.085 115.700 -0.099 0.000 2.608 3 S HA 0.138 4.607 4.470 -0.001 0.000 0.261 3 S C 0.562 175.223 174.600 0.101 0.000 1.314 3 S CA -0.449 57.760 58.200 0.015 0.000 0.992 3 S CB 0.579 63.771 63.200 -0.013 0.000 0.935 3 S HN 0.604 nan 8.310 nan 0.000 0.564 4 D N 1.503 121.998 120.400 0.157 0.000 2.182 4 D HA 0.013 4.653 4.640 -0.001 0.000 0.201 4 D C 2.054 178.447 176.300 0.155 0.000 0.986 4 D CA 1.631 55.754 54.000 0.205 0.000 0.847 4 D CB -0.980 39.896 40.800 0.127 0.000 0.942 4 D HN 0.767 nan 8.370 nan 0.000 0.467 5 G N 0.533 109.380 108.800 0.079 0.000 2.408 5 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 5 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 5 G C 1.562 176.480 174.900 0.031 0.000 1.150 5 G CA 0.425 45.554 45.100 0.048 0.000 0.776 5 G HN 0.280 nan 8.290 nan 0.000 0.542 6 E N -0.478 119.707 120.200 -0.025 0.000 2.072 6 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 6 E C 2.168 178.706 176.600 -0.103 0.000 0.982 6 E CA 0.483 56.812 56.400 -0.119 0.000 0.803 6 E CB -0.189 29.365 29.700 -0.242 0.000 0.755 6 E HN 0.677 nan 8.360 nan 0.000 0.453 7 W N 1.242 122.545 121.300 0.006 0.000 2.342 7 W HA -0.221 4.438 4.660 -0.001 0.000 0.297 7 W C 2.533 179.063 176.519 0.018 0.000 1.213 7 W CA 0.413 57.761 57.345 0.005 0.000 1.251 7 W CB 0.004 29.462 29.460 -0.004 0.000 1.136 7 W HN 0.111 nan 8.180 nan 0.000 0.526 8 Q N 0.260 120.210 119.800 0.251 0.000 2.030 8 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 8 Q C 2.179 178.258 176.000 0.132 0.000 0.986 8 Q CA 1.688 57.587 55.803 0.160 0.000 0.843 8 Q CB -1.020 27.782 28.738 0.108 0.000 0.904 8 Q HN 0.355 nan 8.270 nan 0.000 0.420 9 L N -0.805 120.475 121.223 0.096 0.000 2.079 9 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 9 L C 2.223 179.170 176.870 0.128 0.000 1.081 9 L CA 0.796 55.686 54.840 0.083 0.000 0.752 9 L CB -0.530 41.550 42.059 0.034 0.000 0.896 9 L HN 0.099 nan 8.230 nan 0.000 0.433 10 V N 0.154 120.151 119.914 0.138 0.000 2.261 10 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 10 V C 2.334 178.576 176.094 0.247 0.000 1.047 10 V CA 1.728 64.139 62.300 0.186 0.000 1.015 10 V CB -0.353 31.572 31.823 0.169 0.000 0.642 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N -0.086 121.281 121.223 0.239 0.000 2.201 11 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 11 L C 2.178 179.161 176.870 0.189 0.000 1.105 11 L CA 1.527 56.501 54.840 0.223 0.000 0.775 11 L CB -0.762 41.400 42.059 0.171 0.000 0.913 11 L HN 0.467 nan 8.230 nan 0.000 0.440 12 N N -0.568 118.220 118.700 0.147 0.000 2.135 12 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 12 N C 1.897 177.455 175.510 0.080 0.000 1.027 12 N CA 0.776 53.883 53.050 0.096 0.000 0.849 12 N CB -0.005 38.528 38.487 0.077 0.000 1.002 12 N HN 0.011 nan 8.380 nan 0.000 0.425 13 V N 0.908 120.896 119.914 0.125 0.000 2.407 13 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 13 V C 1.807 177.891 176.094 -0.016 0.000 1.055 13 V CA 1.321 63.666 62.300 0.074 0.000 1.049 13 V CB -0.483 31.478 31.823 0.230 0.000 0.662 13 V HN 0.577 nan 8.190 nan 0.000 0.455 14 W N 0.787 122.045 121.300 -0.071 0.000 2.374 14 W HA -0.128 4.532 4.660 -0.001 0.000 0.288 14 W C 2.127 178.568 176.519 -0.131 0.000 1.218 14 W CA 1.338 58.623 57.345 -0.101 0.000 1.245 14 W CB -0.354 29.082 29.460 -0.040 0.000 1.126 14 W HN 0.398 nan 8.180 nan 0.000 0.545 15 G N 0.768 109.531 108.800 -0.061 0.000 2.450 15 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 15 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 15 G C 1.611 176.350 174.900 -0.269 0.000 1.130 15 G CA 0.702 45.732 45.100 -0.117 0.000 0.760 15 G HN 0.131 nan 8.290 nan 0.000 0.557 16 K N 0.214 120.387 120.400 -0.379 0.000 2.103 16 K HA 0.034 4.354 4.320 -0.001 0.000 0.204 16 K C 2.580 178.760 176.600 -0.699 0.000 1.052 16 K CA 0.715 56.694 56.287 -0.514 0.000 0.945 16 K CB -0.524 31.486 32.500 -0.817 0.000 0.722 16 K HN 0.283 nan 8.250 nan 0.000 0.443 17 V N 1.926 121.239 119.914 -1.002 0.000 2.427 17 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 17 V C 2.020 177.622 176.094 -0.821 0.000 1.051 17 V CA 1.605 63.092 62.300 -1.357 0.000 1.048 17 V CB -0.448 30.266 31.823 -1.849 0.000 0.666 17 V HN 0.344 nan 8.190 nan 0.000 0.456 18 E N 0.166 119.982 120.200 -0.638 0.000 2.338 18 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 18 E C 2.134 178.625 176.600 -0.182 0.000 1.007 18 E CA 0.969 57.181 56.400 -0.313 0.000 0.849 18 E CB -0.181 29.410 29.700 -0.181 0.000 0.774 18 E HN 0.616 nan 8.360 nan 0.000 0.506 19 A N 0.968 123.679 122.820 -0.181 0.000 2.167 19 A HA -0.080 4.240 4.320 -0.001 0.000 0.214 19 A C 0.685 178.243 177.584 -0.043 0.000 1.151 19 A CA 0.728 52.713 52.037 -0.088 0.000 0.735 19 A CB 0.387 19.348 19.000 -0.065 0.000 0.802 19 A HN 0.094 nan 8.150 nan 0.000 0.467 20 D N -1.513 118.856 120.400 -0.051 0.000 3.036 20 D HA 0.196 4.835 4.640 -0.001 0.000 0.244 20 D C 0.559 176.892 176.300 0.056 0.000 1.337 20 D CA -0.181 53.845 54.000 0.043 0.000 0.829 20 D CB 0.051 40.925 40.800 0.123 0.000 1.478 20 D HN -0.137 nan 8.370 nan 0.000 0.570 21 V N 1.266 121.164 119.914 -0.027 0.000 2.307 21 V HA -0.097 4.023 4.120 -0.001 0.000 0.245 21 V C 2.616 178.723 176.094 0.023 0.000 1.045 21 V CA 2.115 64.394 62.300 -0.034 0.000 1.024 21 V CB -0.603 31.204 31.823 -0.027 0.000 0.651 21 V HN 0.537 nan 8.190 nan 0.000 0.449 22 A N 0.554 123.388 122.820 0.022 0.000 1.969 22 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 22 A C 2.378 179.962 177.584 -0.001 0.000 1.169 22 A CA 1.809 53.855 52.037 0.016 0.000 0.635 22 A CB -1.074 17.933 19.000 0.013 0.000 0.810 22 A HN 0.525 nan 8.150 nan 0.000 0.445 23 G N -1.204 107.598 108.800 0.002 0.000 2.402 23 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 23 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 23 G C 1.384 176.226 174.900 -0.097 0.000 1.162 23 G CA 1.229 46.297 45.100 -0.054 0.000 0.777 23 G HN 0.668 nan 8.290 nan 0.000 0.539 24 H N 0.229 119.240 119.070 -0.099 0.000 2.389 24 H HA 0.075 4.631 4.556 -0.001 0.000 0.299 24 H C 2.799 178.066 175.328 -0.102 0.000 1.081 24 H CA 1.143 57.122 56.048 -0.116 0.000 1.345 24 H CB -0.406 29.259 29.762 -0.162 0.000 1.393 24 H HN 0.340 nan 8.280 nan 0.000 0.520 25 G N 0.251 109.069 108.800 0.030 0.000 2.514 25 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.217 25 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.217 25 G C 1.593 176.451 174.900 -0.070 0.000 1.198 25 G CA 1.031 46.129 45.100 -0.003 0.000 0.780 25 G HN 0.457 nan 8.290 nan 0.000 0.565 26 Q N -0.150 119.601 119.800 -0.081 0.000 2.020 26 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 26 Q C 2.435 178.341 176.000 -0.156 0.000 0.982 26 Q CA 1.574 57.300 55.803 -0.128 0.000 0.838 26 Q CB -0.259 28.416 28.738 -0.105 0.000 0.899 26 Q HN 0.485 nan 8.270 nan 0.000 0.423 27 E N -0.147 119.967 120.200 -0.143 0.000 2.118 27 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 27 E C 2.144 178.653 176.600 -0.153 0.000 0.992 27 E CA 1.288 57.596 56.400 -0.153 0.000 0.804 27 E CB -0.038 29.559 29.700 -0.171 0.000 0.741 27 E HN 0.271 nan 8.360 nan 0.000 0.458 28 V N 1.474 121.308 119.914 -0.133 0.000 2.270 28 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 28 V C 2.508 178.458 176.094 -0.240 0.000 1.043 28 V CA 1.393 63.618 62.300 -0.125 0.000 1.014 28 V CB -0.447 31.340 31.823 -0.059 0.000 0.645 28 V HN 0.222 nan 8.190 nan 0.000 0.447 29 L N -0.717 120.310 121.223 -0.327 0.000 2.046 29 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 29 L C 2.358 178.779 176.870 -0.749 0.000 1.077 29 L CA 1.623 56.053 54.840 -0.682 0.000 0.747 29 L CB -0.518 41.157 42.059 -0.640 0.000 0.896 29 L HN 0.274 nan 8.230 nan 0.000 0.432 30 I N -0.794 119.558 120.570 -0.363 0.000 2.264 30 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 30 I C 2.791 178.814 176.117 -0.156 0.000 1.111 30 I CA 1.011 62.205 61.300 -0.177 0.000 1.382 30 I CB -0.352 37.573 38.000 -0.124 0.000 1.060 30 I HN 0.241 nan 8.210 nan 0.000 0.418 31 R N 0.288 120.684 120.500 -0.173 0.000 2.092 31 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 31 R C 2.254 178.490 176.300 -0.105 0.000 1.119 31 R CA 1.187 57.218 56.100 -0.116 0.000 0.970 31 R CB -0.827 29.418 30.300 -0.092 0.000 0.864 31 R HN 0.295 nan 8.270 nan 0.000 0.440 32 L N 0.264 121.373 121.223 -0.190 0.000 2.017 32 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 32 L C 1.930 178.799 176.870 -0.002 0.000 1.073 32 L CA 1.742 56.516 54.840 -0.111 0.000 0.745 32 L CB -0.586 41.313 42.059 -0.266 0.000 0.894 32 L HN -0.065 nan 8.230 nan 0.000 0.432 33 F N 0.289 120.210 119.950 -0.049 0.000 2.186 33 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 33 F C 2.404 178.153 175.800 -0.085 0.000 1.090 33 F CA 1.091 59.051 58.000 -0.066 0.000 1.307 33 F CB -0.974 37.960 39.000 -0.111 0.000 1.019 33 F HN 0.122 nan 8.300 nan 0.000 0.489 34 K N -0.429 120.015 120.400 0.073 0.000 2.062 34 K HA 0.003 4.323 4.320 -0.001 0.000 0.205 34 K C 2.389 178.926 176.600 -0.104 0.000 1.051 34 K CA 1.113 57.390 56.287 -0.017 0.000 0.941 34 K CB -0.708 31.764 32.500 -0.046 0.000 0.719 34 K HN 0.316 nan 8.250 nan 0.000 0.440 35 G N 0.138 108.836 108.800 -0.169 0.000 2.464 35 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.217 35 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.217 35 G C 0.455 174.871 174.900 -0.807 0.000 1.138 35 G CA 0.350 45.178 45.100 -0.452 0.000 0.793 35 G HN 0.306 nan 8.290 nan 0.000 0.539 36 H N -0.332 118.623 119.070 -0.192 0.000 2.661 36 H HA 0.143 4.699 4.556 -0.001 0.000 0.243 36 H C -2.009 173.286 175.328 -0.056 0.000 1.410 36 H CA -1.056 54.836 56.048 -0.260 0.000 1.509 36 H CB 1.961 31.335 29.762 -0.648 0.000 1.761 36 H HN 0.148 nan 8.280 nan 0.000 0.576 37 P HA -0.212 nan 4.420 nan 0.000 0.218 37 P C 1.481 178.831 177.300 0.082 0.000 1.148 37 P CA 1.241 64.380 63.100 0.066 0.000 0.822 37 P CB 0.432 32.140 31.700 0.013 0.000 0.784 38 E N 0.877 121.137 120.200 0.100 0.000 2.265 38 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 38 E C 1.511 178.203 176.600 0.152 0.000 0.996 38 E CA 1.973 58.461 56.400 0.146 0.000 0.832 38 E CB -1.658 28.165 29.700 0.206 0.000 0.756 38 E HN 0.331 nan 8.360 nan 0.000 0.491 39 T N -0.660 113.948 114.554 0.090 0.000 2.995 39 T HA -0.079 4.271 4.350 -0.001 0.000 0.269 39 T C 1.915 176.857 174.700 0.404 0.000 1.091 39 T CA 0.760 62.923 62.100 0.106 0.000 1.128 39 T CB -0.310 68.591 68.868 0.055 0.000 0.891 39 T HN 0.102 nan 8.240 nan 0.000 0.492 40 L N 2.073 123.429 121.223 0.223 0.000 2.079 40 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 40 L C 2.278 179.234 176.870 0.143 0.000 1.081 40 L CA 1.731 56.514 54.840 -0.094 0.000 0.752 40 L CB -0.929 40.906 42.059 -0.373 0.000 0.896 40 L HN 0.363 nan 8.230 nan 0.000 0.433 41 E N -0.756 119.536 120.200 0.154 0.000 2.333 41 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 41 E C 1.420 178.118 176.600 0.163 0.000 1.007 41 E CA 0.662 57.150 56.400 0.147 0.000 0.845 41 E CB -0.083 29.701 29.700 0.139 0.000 0.766 41 E HN 0.430 nan 8.360 nan 0.000 0.507 42 K N 0.197 120.724 120.400 0.211 0.000 2.459 42 K HA 0.044 4.364 4.320 -0.001 0.000 0.193 42 K C -0.099 176.386 176.600 -0.191 0.000 1.030 42 K CA 0.356 56.651 56.287 0.013 0.000 1.026 42 K CB 0.075 32.551 32.500 -0.039 0.000 0.809 42 K HN 0.089 nan 8.250 nan 0.000 0.504 43 F N 1.887 121.890 119.950 0.088 0.000 2.293 43 F HA 0.174 4.701 4.527 -0.000 0.000 0.370 43 F C 0.973 176.704 175.800 -0.115 0.000 1.090 43 F CA -0.824 57.169 58.000 -0.012 0.000 1.133 43 F CB 1.152 40.269 39.000 0.193 0.000 1.360 43 F HN -0.173 nan 8.300 nan 0.000 0.489 44 D N 1.520 121.914 120.400 -0.010 0.000 2.092 44 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 44 D C 2.071 178.337 176.300 -0.057 0.000 0.994 44 D CA 1.383 55.371 54.000 -0.021 0.000 0.828 44 D CB 0.010 40.790 40.800 -0.033 0.000 0.963 44 D HN 0.425 nan 8.370 nan 0.000 0.450 45 K N -0.675 119.592 120.400 -0.223 0.000 2.442 45 K HA -0.136 4.184 4.320 -0.001 0.000 0.200 45 K C 0.329 176.749 176.600 -0.299 0.000 1.045 45 K CA 0.850 56.934 56.287 -0.339 0.000 0.937 45 K CB 0.022 32.191 32.500 -0.552 0.000 0.757 45 K HN 0.114 nan 8.250 nan 0.000 0.474 46 F N -0.826 119.220 119.950 0.160 0.000 2.772 46 F HA 0.249 4.776 4.527 -0.001 0.000 0.316 46 F C 0.778 176.539 175.800 -0.066 0.000 1.114 46 F CA -0.615 57.375 58.000 -0.015 0.000 1.191 46 F CB 0.415 39.314 39.000 -0.168 0.000 1.065 46 F HN -0.200 nan 8.300 nan 0.000 0.534 47 K N 0.330 120.821 120.400 0.153 0.000 2.209 47 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 47 K C 2.006 178.652 176.600 0.078 0.000 1.048 47 K CA 1.507 57.845 56.287 0.086 0.000 0.940 47 K CB -0.483 32.068 32.500 0.085 0.000 0.729 47 K HN 0.447 nan 8.250 nan 0.000 0.451 48 H N 0.950 120.043 119.070 0.038 0.000 2.521 48 H HA -0.023 4.532 4.556 -0.001 0.000 0.286 48 H C 0.146 175.487 175.328 0.022 0.000 1.034 48 H CA 0.321 56.387 56.048 0.030 0.000 1.278 48 H CB -0.467 29.319 29.762 0.040 0.000 1.386 48 H HN 0.068 nan 8.280 nan 0.000 0.567 49 L N 2.659 123.718 121.223 -0.273 0.000 2.313 49 L HA 0.128 4.468 4.340 -0.001 0.000 0.282 49 L C 0.858 177.650 176.870 -0.130 0.000 1.092 49 L CA -0.463 54.218 54.840 -0.264 0.000 0.831 49 L CB 1.037 42.902 42.059 -0.323 0.000 1.159 49 L HN 0.028 nan 8.230 nan 0.000 0.442 50 K N 0.948 121.302 120.400 -0.076 0.000 2.354 50 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 50 K C 0.452 177.022 176.600 -0.050 0.000 1.045 50 K CA 0.196 56.457 56.287 -0.044 0.000 1.026 50 K CB 0.443 32.934 32.500 -0.014 0.000 0.866 50 K HN 0.651 nan 8.250 nan 0.000 0.530 51 S N -0.246 115.419 115.700 -0.059 0.000 2.685 51 S HA 0.266 4.736 4.470 -0.001 0.000 0.282 51 S C 0.864 175.428 174.600 -0.060 0.000 1.159 51 S CA -0.829 57.342 58.200 -0.049 0.000 0.833 51 S CB 2.325 65.503 63.200 -0.035 0.000 1.151 51 S HN 0.094 nan 8.310 nan 0.000 0.485 52 E N 0.634 120.805 120.200 -0.049 0.000 2.106 52 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 52 E C 0.759 177.324 176.600 -0.057 0.000 0.984 52 E CA 1.751 58.120 56.400 -0.052 0.000 0.806 52 E CB -0.369 29.303 29.700 -0.046 0.000 0.750 52 E HN 0.711 nan 8.360 nan 0.000 0.458 53 D N 0.157 120.528 120.400 -0.048 0.000 2.144 53 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 53 D C 1.587 177.860 176.300 -0.046 0.000 0.978 53 D CA 1.251 55.226 54.000 -0.043 0.000 0.833 53 D CB 0.130 40.910 40.800 -0.032 0.000 0.961 53 D HN 0.324 nan 8.370 nan 0.000 0.470 54 E N -0.380 119.788 120.200 -0.053 0.000 2.152 54 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 54 E C 1.916 178.461 176.600 -0.093 0.000 0.983 54 E CA 0.481 56.845 56.400 -0.060 0.000 0.818 54 E CB 0.002 29.663 29.700 -0.066 0.000 0.758 54 E HN 0.336 nan 8.360 nan 0.000 0.467 55 M N 0.772 120.306 119.600 -0.111 0.000 2.132 55 M HA -0.143 4.337 4.480 -0.001 0.000 0.263 55 M C 1.975 178.200 176.300 -0.124 0.000 1.065 55 M CA 1.426 56.639 55.300 -0.145 0.000 1.122 55 M CB 0.019 32.551 32.600 -0.113 0.000 1.365 55 M HN -0.086 nan 8.290 nan 0.000 0.411 56 K N -0.216 120.130 120.400 -0.090 0.000 2.283 56 K HA -0.020 4.300 4.320 -0.001 0.000 0.202 56 K C 1.687 178.250 176.600 -0.061 0.000 1.048 56 K CA 1.187 57.427 56.287 -0.078 0.000 0.948 56 K CB -0.064 32.397 32.500 -0.065 0.000 0.742 56 K HN 0.301 nan 8.250 nan 0.000 0.458 57 A N 0.899 123.689 122.820 -0.050 0.000 2.169 57 A HA 0.036 4.356 4.320 -0.001 0.000 0.210 57 A C 1.026 178.602 177.584 -0.013 0.000 1.168 57 A CA -0.117 51.904 52.037 -0.026 0.000 0.813 57 A CB 0.295 19.287 19.000 -0.014 0.000 0.861 57 A HN 0.121 nan 8.150 nan 0.000 0.481 58 S N 0.369 116.050 115.700 -0.031 0.000 2.509 58 S HA 0.052 4.522 4.470 -0.001 0.000 0.287 58 S C 0.948 175.557 174.600 0.016 0.000 1.248 58 S CA 0.012 58.211 58.200 -0.001 0.000 1.089 58 S CB 0.431 63.597 63.200 -0.056 0.000 0.900 58 S HN 0.548 nan 8.310 nan 0.000 0.496 59 E N 3.138 123.375 120.200 0.062 0.000 2.046 59 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 59 E C 0.916 177.580 176.600 0.106 0.000 0.982 59 E CA 1.201 57.640 56.400 0.065 0.000 0.800 59 E CB 0.056 29.797 29.700 0.069 0.000 0.756 59 E HN 0.727 nan 8.360 nan 0.000 0.449 60 D N 0.593 121.102 120.400 0.182 0.000 2.144 60 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 60 D C 1.971 178.479 176.300 0.348 0.000 0.984 60 D CA 0.522 54.699 54.000 0.295 0.000 0.834 60 D CB -0.181 40.856 40.800 0.396 0.000 0.955 60 D HN 0.167 nan 8.370 nan 0.000 0.465 61 L N 0.672 121.963 121.223 0.112 0.000 2.042 61 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 61 L C 2.234 179.066 176.870 -0.063 0.000 1.076 61 L CA 1.531 56.209 54.840 -0.271 0.000 0.749 61 L CB -0.083 41.608 42.059 -0.613 0.000 0.893 61 L HN -0.085 nan 8.230 nan 0.000 0.432 62 K N -0.078 120.307 120.400 -0.025 0.000 2.103 62 K HA -0.288 4.031 4.320 -0.001 0.000 0.207 62 K C 2.243 178.865 176.600 0.037 0.000 1.048 62 K CA 1.946 58.227 56.287 -0.010 0.000 0.930 62 K CB -0.047 32.450 32.500 -0.005 0.000 0.716 62 K HN 0.237 nan 8.250 nan 0.000 0.444 63 K N 0.007 120.455 120.400 0.080 0.000 2.062 63 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 63 K C 1.774 178.452 176.600 0.130 0.000 1.051 63 K CA 1.201 57.550 56.287 0.102 0.000 0.941 63 K CB 0.121 32.687 32.500 0.109 0.000 0.719 63 K HN -0.025 nan 8.250 nan 0.000 0.440 64 V N 0.846 120.873 119.914 0.188 0.000 2.358 64 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 64 V C 2.418 178.606 176.094 0.158 0.000 1.047 64 V CA 2.064 64.503 62.300 0.232 0.000 1.035 64 V CB -0.949 31.117 31.823 0.406 0.000 0.658 64 V HN 0.626 nan 8.190 nan 0.000 0.452 65 G N 0.114 108.964 108.800 0.083 0.000 2.440 65 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.218 65 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.218 65 G C 1.528 176.464 174.900 0.060 0.000 1.154 65 G CA 1.094 46.212 45.100 0.030 0.000 0.767 65 G HN 0.529 nan 8.290 nan 0.000 0.552 66 N N 0.104 118.842 118.700 0.064 0.000 2.058 66 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 66 N C 2.200 177.762 175.510 0.087 0.000 1.037 66 N CA 1.937 55.027 53.050 0.066 0.000 0.848 66 N CB -0.318 38.203 38.487 0.057 0.000 1.021 66 N HN 0.231 nan 8.380 nan 0.000 0.422 67 T N 2.003 116.617 114.554 0.100 0.000 2.652 67 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 67 T C 2.090 176.859 174.700 0.116 0.000 1.039 67 T CA 1.297 63.462 62.100 0.109 0.000 1.153 67 T CB -0.214 68.730 68.868 0.127 0.000 0.863 67 T HN 0.235 nan 8.240 nan 0.000 0.428 68 I N 0.665 121.313 120.570 0.130 0.000 2.163 68 I HA -0.150 4.019 4.170 -0.001 0.000 0.243 68 I C 2.266 178.445 176.117 0.102 0.000 1.085 68 I CA 1.362 62.737 61.300 0.125 0.000 1.347 68 I CB -0.386 37.702 38.000 0.147 0.000 1.044 68 I HN 0.213 nan 8.210 nan 0.000 0.408 69 L N -0.368 120.931 121.223 0.128 0.000 2.179 69 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 69 L C 2.564 179.579 176.870 0.243 0.000 1.096 69 L CA 1.024 55.990 54.840 0.210 0.000 0.779 69 L CB -0.833 41.353 42.059 0.211 0.000 0.922 69 L HN 0.239 nan 8.230 nan 0.000 0.443 70 T N 0.297 114.945 114.554 0.157 0.000 2.708 70 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 70 T C 2.059 176.814 174.700 0.091 0.000 1.037 70 T CA 1.484 63.665 62.100 0.135 0.000 1.146 70 T CB -0.139 68.787 68.868 0.097 0.000 0.865 70 T HN 0.435 nan 8.240 nan 0.000 0.435 71 A N 1.247 124.102 122.820 0.060 0.000 1.877 71 A HA -0.011 4.308 4.320 -0.001 0.000 0.216 71 A C 2.244 179.786 177.584 -0.069 0.000 1.186 71 A CA 1.309 53.356 52.037 0.016 0.000 0.620 71 A CB -0.894 18.126 19.000 0.034 0.000 0.822 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 L N 0.290 121.439 121.223 -0.125 0.000 2.012 72 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 72 L C 2.418 179.022 176.870 -0.444 0.000 1.073 72 L CA 2.433 57.069 54.840 -0.340 0.000 0.748 72 L CB -1.129 40.733 42.059 -0.329 0.000 0.891 72 L HN 0.321 nan 8.230 nan 0.000 0.431 73 G N -1.331 107.292 108.800 -0.293 0.000 2.442 73 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 73 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 73 G C 1.498 176.250 174.900 -0.246 0.000 1.141 73 G CA 0.637 45.503 45.100 -0.390 0.000 0.763 73 G HN 0.612 nan 8.290 nan 0.000 0.554 74 G N 0.926 109.661 108.800 -0.108 0.000 2.404 74 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.215 74 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.215 74 G C 1.767 176.612 174.900 -0.093 0.000 1.174 74 G CA 0.711 45.774 45.100 -0.063 0.000 0.780 74 G HN 0.433 nan 8.290 nan 0.000 0.537 75 I N 0.432 120.928 120.570 -0.124 0.000 2.286 75 I HA -0.098 4.071 4.170 -0.001 0.000 0.248 75 I C 2.646 178.704 176.117 -0.098 0.000 1.115 75 I CA 0.539 61.788 61.300 -0.085 0.000 1.392 75 I CB -0.124 37.797 38.000 -0.130 0.000 1.065 75 I HN 0.125 nan 8.210 nan 0.000 0.418 76 L N 0.451 121.541 121.223 -0.222 0.000 2.083 76 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 76 L C 2.353 179.103 176.870 -0.200 0.000 1.083 76 L CA 1.436 56.161 54.840 -0.191 0.000 0.752 76 L CB -0.509 41.282 42.059 -0.447 0.000 0.899 76 L HN 0.205 nan 8.230 nan 0.000 0.433 77 K N -0.279 120.005 120.400 -0.193 0.000 2.439 77 K HA -0.095 4.224 4.320 -0.001 0.000 0.197 77 K C 1.734 178.215 176.600 -0.200 0.000 1.041 77 K CA 0.501 56.694 56.287 -0.156 0.000 0.970 77 K CB 0.114 32.564 32.500 -0.083 0.000 0.773 77 K HN 0.125 nan 8.250 nan 0.000 0.479 78 K N 0.896 121.177 120.400 -0.198 0.000 2.365 78 K HA 0.014 4.334 4.320 -0.001 0.000 0.197 78 K C 0.043 176.408 176.600 -0.393 0.000 1.042 78 K CA 0.374 56.553 56.287 -0.181 0.000 0.987 78 K CB 0.030 32.488 32.500 -0.070 0.000 0.779 78 K HN 0.053 nan 8.250 nan 0.000 0.484 79 K N 0.075 120.016 120.400 -0.765 0.000 3.419 79 K HA -0.233 4.087 4.320 -0.001 0.000 0.272 79 K C 0.648 176.531 176.600 -1.195 0.000 0.973 79 K CA 0.225 55.456 56.287 -1.759 0.000 0.749 79 K CB -1.910 29.607 32.500 -1.639 0.000 1.403 79 K HN 0.494 nan 8.250 nan 0.000 0.456 80 G N -0.291 108.125 108.800 -0.640 0.000 2.268 80 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.240 80 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.240 80 G C 0.037 174.376 174.900 -0.936 0.000 1.010 80 G CA 0.417 45.162 45.100 -0.592 0.000 0.618 80 G HN 0.659 nan 8.290 nan 0.000 0.516 81 H N 1.374 120.182 119.070 -0.437 0.000 2.794 81 H HA 0.382 4.937 4.556 -0.001 0.000 0.256 81 H C 1.267 176.473 175.328 -0.203 0.000 1.637 81 H CA 0.369 56.236 56.048 -0.302 0.000 1.222 81 H CB -0.435 29.206 29.762 -0.201 0.000 1.545 81 H HN 0.775 nan 8.280 nan 0.000 0.518 82 H N -1.135 117.945 119.070 0.017 0.000 2.472 82 H HA 0.178 4.734 4.556 -0.001 0.000 0.287 82 H C 1.012 176.360 175.328 0.034 0.000 1.112 82 H CA -0.162 55.897 56.048 0.019 0.000 1.021 82 H CB 0.471 30.242 29.762 0.016 0.000 1.635 82 H HN 0.468 nan 8.280 nan 0.000 0.559 83 E N 1.784 122.111 120.200 0.212 0.000 2.077 83 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 83 E C 2.153 178.824 176.600 0.119 0.000 0.989 83 E CA 1.244 57.748 56.400 0.173 0.000 0.800 83 E CB 0.114 29.870 29.700 0.094 0.000 0.746 83 E HN 0.608 nan 8.360 nan 0.000 0.452 84 A N 0.979 123.854 122.820 0.093 0.000 1.902 84 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 84 A C 1.888 179.513 177.584 0.068 0.000 1.181 84 A CA 1.726 53.802 52.037 0.066 0.000 0.623 84 A CB -0.387 18.643 19.000 0.050 0.000 0.818 84 A HN 0.171 nan 8.150 nan 0.000 0.443 85 E N -0.399 119.850 120.200 0.081 0.000 2.158 85 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 85 E C 1.830 178.469 176.600 0.065 0.000 0.982 85 E CA 0.708 57.148 56.400 0.068 0.000 0.823 85 E CB -0.310 29.427 29.700 0.063 0.000 0.766 85 E HN 0.640 nan 8.360 nan 0.000 0.468 86 L N 0.042 121.306 121.223 0.069 0.000 2.446 86 L HA 0.003 4.343 4.340 -0.001 0.000 0.219 86 L C 1.502 178.396 176.870 0.040 0.000 1.116 86 L CA 0.871 55.730 54.840 0.032 0.000 0.844 86 L CB -0.067 41.973 42.059 -0.032 0.000 0.970 86 L HN 0.088 nan 8.230 nan 0.000 0.457 87 T N 1.386 115.974 114.554 0.056 0.000 2.674 87 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 87 T C -0.691 174.048 174.700 0.064 0.000 1.039 87 T CA 1.669 63.804 62.100 0.057 0.000 1.150 87 T CB -1.048 67.851 68.868 0.051 0.000 0.864 87 T HN 0.370 nan 8.240 nan 0.000 0.427 88 P HA 0.015 nan 4.420 nan 0.000 0.217 88 P C 1.660 179.025 177.300 0.108 0.000 1.150 88 P CA 0.664 63.806 63.100 0.070 0.000 0.832 88 P CB -0.163 31.576 31.700 0.066 0.000 0.787 89 L N -0.218 121.073 121.223 0.114 0.000 2.056 89 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 89 L C 2.479 179.464 176.870 0.191 0.000 1.078 89 L CA 1.903 56.828 54.840 0.142 0.000 0.749 89 L CB -1.379 40.720 42.059 0.066 0.000 0.901 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.335 121.576 122.820 0.151 0.000 1.902 90 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 90 A C 2.197 179.911 177.584 0.217 0.000 1.181 90 A CA 1.793 54.001 52.037 0.284 0.000 0.623 90 A CB -0.530 18.605 19.000 0.224 0.000 0.818 90 A HN 0.590 nan 8.150 nan 0.000 0.443 91 Q N -0.028 119.835 119.800 0.105 0.000 2.020 91 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 91 Q C 2.596 178.562 176.000 -0.058 0.000 0.982 91 Q CA 2.311 58.114 55.803 -0.001 0.000 0.838 91 Q CB -0.274 28.465 28.738 0.000 0.000 0.899 91 Q HN 0.856 nan 8.270 nan 0.000 0.423 92 S N -0.208 115.508 115.700 0.028 0.000 2.356 92 S HA -0.223 4.247 4.470 -0.001 0.000 0.223 92 S C 1.659 176.160 174.600 -0.165 0.000 1.032 92 S CA 1.524 59.669 58.200 -0.092 0.000 1.005 92 S CB -0.522 62.703 63.200 0.042 0.000 0.867 92 S HN 0.412 nan 8.310 nan 0.000 0.449 93 H N 1.982 121.075 119.070 0.038 0.000 2.389 93 H HA 0.360 4.915 4.556 -0.001 0.000 0.299 93 H C 2.453 177.615 175.328 -0.277 0.000 1.081 93 H CA 1.144 57.247 56.048 0.091 0.000 1.345 93 H CB -0.775 29.165 29.762 0.295 0.000 1.393 93 H HN 0.591 nan 8.280 nan 0.000 0.520 94 A N 0.148 122.676 122.820 -0.486 0.000 1.819 94 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 94 A C 2.566 179.442 177.584 -1.179 0.000 1.226 94 A CA 2.497 53.677 52.037 -1.428 0.000 0.608 94 A CB -1.267 17.091 19.000 -1.071 0.000 0.877 94 A HN 0.548 nan 8.150 nan 0.000 0.452 95 T N -2.807 111.349 114.554 -0.662 0.000 2.904 95 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 95 T C 1.833 176.300 174.700 -0.389 0.000 1.059 95 T CA 1.753 63.584 62.100 -0.448 0.000 1.137 95 T CB -0.070 68.629 68.868 -0.282 0.000 0.879 95 T HN 0.425 nan 8.240 nan 0.000 0.467 96 K N -0.501 119.629 120.400 -0.449 0.000 2.157 96 K HA 0.041 4.361 4.320 -0.001 0.000 0.207 96 K C 2.429 178.730 176.600 -0.498 0.000 1.030 96 K CA 0.454 56.440 56.287 -0.502 0.000 0.965 96 K CB -0.029 32.050 32.500 -0.702 0.000 0.877 96 K HN 0.392 nan 8.250 nan 0.000 0.460 97 H N 1.441 120.327 119.070 -0.306 0.000 2.470 97 H HA 0.086 4.641 4.556 -0.001 0.000 0.289 97 H C -0.011 175.184 175.328 -0.222 0.000 1.033 97 H CA 0.719 56.589 56.048 -0.298 0.000 1.331 97 H CB 0.181 29.674 29.762 -0.447 0.000 1.414 97 H HN 0.199 nan 8.280 nan 0.000 0.545 98 K N 0.622 120.888 120.400 -0.222 0.000 3.372 98 K HA -0.127 4.192 4.320 -0.001 0.000 0.272 98 K C -0.752 175.861 176.600 0.022 0.000 1.037 98 K CA 0.195 56.331 56.287 -0.252 0.000 0.777 98 K CB -1.591 30.826 32.500 -0.140 0.000 1.347 98 K HN 0.183 nan 8.250 nan 0.000 0.460 99 I N 2.150 122.791 120.570 0.120 0.000 2.312 99 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 99 I C -1.428 174.907 176.117 0.364 0.000 1.031 99 I CA -2.600 58.859 61.300 0.264 0.000 1.293 99 I CB 0.059 38.300 38.000 0.402 0.000 1.403 99 I HN 0.028 nan 8.210 nan 0.000 0.484 100 P HA -0.024 nan 4.420 nan 0.000 0.269 100 P C 1.170 178.486 177.300 0.026 0.000 1.215 100 P CA -0.049 63.021 63.100 -0.051 0.000 0.780 100 P CB 1.064 32.496 31.700 -0.446 0.000 0.898 101 V N 2.399 122.337 119.914 0.040 0.000 2.626 101 V HA -0.257 3.862 4.120 -0.001 0.000 0.252 101 V C 2.001 178.014 176.094 -0.134 0.000 1.067 101 V CA 2.070 64.333 62.300 -0.061 0.000 1.081 101 V CB -1.357 30.376 31.823 -0.150 0.000 0.686 101 V HN 0.627 nan 8.190 nan 0.000 0.468 102 K N -1.203 119.071 120.400 -0.209 0.000 2.211 102 K HA -0.204 4.115 4.320 -0.001 0.000 0.204 102 K C 2.034 178.305 176.600 -0.548 0.000 1.047 102 K CA 2.061 58.124 56.287 -0.373 0.000 0.935 102 K CB -0.726 31.528 32.500 -0.410 0.000 0.728 102 K HN 0.484 nan 8.250 nan 0.000 0.452 103 Y N 1.614 121.641 120.300 -0.455 0.000 2.293 103 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 103 Y C 2.074 177.932 175.900 -0.070 0.000 1.137 103 Y CA 0.116 58.069 58.100 -0.245 0.000 1.202 103 Y CB -0.443 38.065 38.460 0.079 0.000 0.990 103 Y HN -0.020 nan 8.280 nan 0.000 0.537 104 L N -0.333 120.959 121.223 0.114 0.000 2.093 104 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 104 L C 2.090 179.007 176.870 0.079 0.000 1.085 104 L CA 1.468 56.381 54.840 0.121 0.000 0.755 104 L CB -0.484 41.587 42.059 0.021 0.000 0.904 104 L HN 0.233 nan 8.230 nan 0.000 0.435 105 E N -0.269 119.901 120.200 -0.050 0.000 2.106 105 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 105 E C 2.137 178.803 176.600 0.111 0.000 0.984 105 E CA 0.934 57.330 56.400 -0.007 0.000 0.806 105 E CB -0.160 29.502 29.700 -0.064 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.458 106 F N 1.062 120.987 119.950 -0.041 0.000 2.134 106 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 106 F C 2.270 178.044 175.800 -0.043 0.000 1.097 106 F CA 0.473 58.357 58.000 -0.194 0.000 1.264 106 F CB -0.712 38.027 39.000 -0.436 0.000 1.001 106 F HN 0.012 nan 8.300 nan 0.000 0.479 107 I N -1.016 119.690 120.570 0.226 0.000 2.439 107 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 107 I C 2.283 178.478 176.117 0.130 0.000 1.139 107 I CA 0.787 62.178 61.300 0.153 0.000 1.438 107 I CB -0.198 37.898 38.000 0.160 0.000 1.085 107 I HN -0.010 nan 8.210 nan 0.000 0.427 108 S N 0.471 116.257 115.700 0.143 0.000 2.359 108 S HA -0.289 4.180 4.470 -0.001 0.000 0.224 108 S C 1.834 176.511 174.600 0.128 0.000 1.035 108 S CA 1.955 60.231 58.200 0.127 0.000 1.018 108 S CB -0.323 62.958 63.200 0.135 0.000 0.876 108 S HN 0.602 nan 8.310 nan 0.000 0.448 109 E N 1.387 121.675 120.200 0.147 0.000 2.072 109 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 109 E C 2.102 178.775 176.600 0.122 0.000 0.985 109 E CA 1.032 57.521 56.400 0.149 0.000 0.801 109 E CB -0.332 29.480 29.700 0.186 0.000 0.750 109 E HN 0.445 nan 8.360 nan 0.000 0.452 110 A N 1.094 123.979 122.820 0.108 0.000 1.933 110 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 110 A C 2.180 179.788 177.584 0.039 0.000 1.175 110 A CA 1.319 53.389 52.037 0.055 0.000 0.628 110 A CB -0.618 18.395 19.000 0.022 0.000 0.814 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 I N -0.347 120.260 120.570 0.061 0.000 2.127 111 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 111 I C 2.311 178.452 176.117 0.038 0.000 1.075 111 I CA 1.539 62.878 61.300 0.064 0.000 1.334 111 I CB -0.299 37.766 38.000 0.108 0.000 1.040 111 I HN 0.308 nan 8.210 nan 0.000 0.405 112 I N 0.083 120.705 120.570 0.086 0.000 2.226 112 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 112 I C 2.583 178.753 176.117 0.088 0.000 1.100 112 I CA 1.482 62.859 61.300 0.128 0.000 1.374 112 I CB -0.394 37.748 38.000 0.237 0.000 1.057 112 I HN 0.310 nan 8.210 nan 0.000 0.413 113 Q N -0.056 119.787 119.800 0.072 0.000 2.084 113 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 113 Q C 2.396 178.385 176.000 -0.017 0.000 0.978 113 Q CA 1.622 57.450 55.803 0.041 0.000 0.844 113 Q CB -0.134 28.620 28.738 0.027 0.000 0.898 113 Q HN 0.383 nan 8.270 nan 0.000 0.426 114 V N 0.848 120.735 119.914 -0.046 0.000 2.358 114 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 114 V C 2.116 178.138 176.094 -0.121 0.000 1.047 114 V CA 1.421 63.669 62.300 -0.086 0.000 1.035 114 V CB -0.457 31.325 31.823 -0.068 0.000 0.658 114 V HN 0.345 nan 8.190 nan 0.000 0.452 115 L N -0.256 120.853 121.223 -0.190 0.000 2.093 115 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 115 L C 2.650 179.342 176.870 -0.297 0.000 1.085 115 L CA 1.651 56.283 54.840 -0.348 0.000 0.755 115 L CB -0.652 40.823 42.059 -0.974 0.000 0.904 115 L HN 0.368 nan 8.230 nan 0.000 0.435 116 Q N 0.380 120.086 119.800 -0.155 0.000 2.061 116 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 116 Q C 2.239 178.266 176.000 0.045 0.000 0.984 116 Q CA 2.510 58.408 55.803 0.159 0.000 0.846 116 Q CB -0.271 28.601 28.738 0.223 0.000 0.902 116 Q HN 0.346 nan 8.270 nan 0.000 0.421 117 S N 0.175 115.853 115.700 -0.037 0.000 2.345 117 S HA -0.093 4.377 4.470 -0.001 0.000 0.220 117 S C 1.717 176.218 174.600 -0.166 0.000 1.031 117 S CA 1.564 59.715 58.200 -0.082 0.000 0.996 117 S CB -0.172 62.966 63.200 -0.104 0.000 0.882 117 S HN 0.433 nan 8.310 nan 0.000 0.445 118 K N 0.033 120.253 120.400 -0.299 0.000 2.262 118 K HA 0.077 4.397 4.320 -0.001 0.000 0.200 118 K C 0.119 176.341 176.600 -0.630 0.000 1.049 118 K CA 0.706 56.669 56.287 -0.541 0.000 0.979 118 K CB 0.093 32.105 32.500 -0.812 0.000 0.773 118 K HN 0.417 nan 8.250 nan 0.000 0.474 119 H N 0.296 119.352 119.070 -0.022 0.000 2.471 119 H HA 0.158 4.713 4.556 -0.001 0.000 0.234 119 H C -2.076 173.302 175.328 0.083 0.000 1.388 119 H CA -1.727 54.332 56.048 0.017 0.000 1.198 119 H CB 0.673 30.433 29.762 -0.005 0.000 1.714 119 H HN 0.040 nan 8.280 nan 0.000 0.536 120 P HA -0.145 nan 4.420 nan 0.000 0.216 120 P C 1.815 179.199 177.300 0.141 0.000 1.153 120 P CA 1.410 64.595 63.100 0.141 0.000 0.858 120 P CB -0.027 31.716 31.700 0.073 0.000 0.789 121 G N -0.251 108.617 108.800 0.113 0.000 2.471 121 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 121 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 121 G C 0.621 175.588 174.900 0.112 0.000 1.125 121 G CA 0.756 45.912 45.100 0.092 0.000 0.775 121 G HN 0.284 nan 8.290 nan 0.000 0.548 122 D N -1.520 118.976 120.400 0.161 0.000 2.398 122 D HA 0.165 4.804 4.640 -0.001 0.000 0.210 122 D C -0.177 176.276 176.300 0.255 0.000 1.094 122 D CA -0.344 53.750 54.000 0.155 0.000 0.839 122 D CB 0.341 41.208 40.800 0.111 0.000 0.963 122 D HN 0.183 nan 8.370 nan 0.000 0.506 123 F N 1.634 121.621 119.950 0.062 0.000 2.532 123 F HA 0.488 5.015 4.527 -0.001 0.000 0.313 123 F C 0.855 176.678 175.800 0.039 0.000 1.301 123 F CA -1.022 57.013 58.000 0.058 0.000 1.154 123 F CB -0.030 39.022 39.000 0.086 0.000 1.335 123 F HN -0.157 nan 8.300 nan 0.000 0.542 124 G N 0.773 109.539 108.800 -0.057 0.000 2.553 124 G HA2 0.363 4.322 3.960 -0.001 0.000 0.278 124 G HA3 0.363 4.322 3.960 -0.001 0.000 0.278 124 G C 1.078 175.855 174.900 -0.206 0.000 1.349 124 G CA -0.038 45.001 45.100 -0.102 0.000 1.037 124 G HN 0.565 nan 8.290 nan 0.000 0.508 125 A N -0.645 122.096 122.820 -0.132 0.000 1.917 125 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 125 A C 2.036 179.523 177.584 -0.162 0.000 1.182 125 A CA 2.425 54.379 52.037 -0.139 0.000 0.633 125 A CB -0.577 18.373 19.000 -0.083 0.000 0.819 125 A HN 0.546 nan 8.150 nan 0.000 0.448 126 D N -0.208 120.116 120.400 -0.127 0.000 2.084 126 D HA -0.028 4.611 4.640 -0.001 0.000 0.196 126 D C 2.302 178.517 176.300 -0.141 0.000 0.985 126 D CA 1.656 55.590 54.000 -0.110 0.000 0.826 126 D CB -0.567 40.194 40.800 -0.066 0.000 0.978 126 D HN 0.408 nan 8.370 nan 0.000 0.456 127 A N 0.678 123.404 122.820 -0.157 0.000 1.972 127 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 127 A C 2.132 179.522 177.584 -0.323 0.000 1.169 127 A CA 1.458 53.420 52.037 -0.126 0.000 0.635 127 A CB -0.578 18.419 19.000 -0.005 0.000 0.810 127 A HN 0.216 nan 8.150 nan 0.000 0.446 128 Q N -0.908 118.525 119.800 -0.612 0.000 2.050 128 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 128 Q C 2.241 178.089 176.000 -0.255 0.000 0.980 128 Q CA 1.442 56.829 55.803 -0.693 0.000 0.840 128 Q CB -0.450 27.956 28.738 -0.553 0.000 0.898 128 Q HN 0.678 nan 8.270 nan 0.000 0.424 129 G N 0.125 108.811 108.800 -0.190 0.000 2.408 129 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 129 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 129 G C 1.415 176.250 174.900 -0.109 0.000 1.150 129 G CA 0.805 45.835 45.100 -0.117 0.000 0.776 129 G HN 0.423 nan 8.290 nan 0.000 0.542 130 A N 0.507 123.257 122.820 -0.117 0.000 1.855 130 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 130 A C 2.322 179.843 177.584 -0.106 0.000 1.191 130 A CA 2.226 54.181 52.037 -0.137 0.000 0.613 130 A CB -0.416 18.518 19.000 -0.110 0.000 0.829 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.304 119.908 119.600 0.006 0.000 2.108 131 M HA -0.119 4.361 4.480 -0.001 0.000 0.261 131 M C 2.296 178.631 176.300 0.058 0.000 1.066 131 M CA 2.354 57.715 55.300 0.101 0.000 1.107 131 M CB -0.533 32.277 32.600 0.350 0.000 1.356 131 M HN 0.448 nan 8.290 nan 0.000 0.406 132 S N -0.368 115.360 115.700 0.047 0.000 2.382 132 S HA -0.175 4.295 4.470 -0.001 0.000 0.228 132 S C 1.992 176.587 174.600 -0.009 0.000 1.027 132 S CA 1.632 59.854 58.200 0.037 0.000 0.991 132 S CB -0.312 62.903 63.200 0.025 0.000 0.823 132 S HN 0.639 nan 8.310 nan 0.000 0.469 133 K N 0.640 121.000 120.400 -0.067 0.000 2.097 133 K HA 0.088 4.408 4.320 -0.001 0.000 0.205 133 K C 2.433 178.963 176.600 -0.116 0.000 1.050 133 K CA 1.083 57.310 56.287 -0.100 0.000 0.938 133 K CB -0.370 32.031 32.500 -0.164 0.000 0.718 133 K HN 0.480 nan 8.250 nan 0.000 0.442 134 A N 1.142 123.861 122.820 -0.167 0.000 1.930 134 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 134 A C 2.027 179.631 177.584 0.033 0.000 1.175 134 A CA 1.062 53.014 52.037 -0.140 0.000 0.627 134 A CB -0.460 18.416 19.000 -0.207 0.000 0.815 134 A HN 0.143 nan 8.150 nan 0.000 0.443 135 L N -0.878 120.368 121.223 0.037 0.000 2.156 135 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 135 L C 2.545 179.506 176.870 0.151 0.000 1.095 135 L CA 1.557 56.458 54.840 0.103 0.000 0.770 135 L CB -0.378 41.732 42.059 0.084 0.000 0.914 135 L HN 0.599 nan 8.230 nan 0.000 0.439 136 E N 0.722 120.969 120.200 0.078 0.000 2.107 136 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 136 E C 2.207 178.838 176.600 0.051 0.000 0.982 136 E CA 0.805 57.237 56.400 0.053 0.000 0.809 136 E CB 0.032 29.743 29.700 0.019 0.000 0.756 136 E HN 0.309 nan 8.360 nan 0.000 0.459 137 L N 0.675 121.943 121.223 0.075 0.000 2.012 137 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 137 L C 2.115 179.066 176.870 0.136 0.000 1.073 137 L CA 1.987 56.893 54.840 0.111 0.000 0.748 137 L CB -0.916 41.237 42.059 0.158 0.000 0.891 137 L HN 0.313 nan 8.230 nan 0.000 0.431 138 F N 0.545 120.498 119.950 0.005 0.000 2.102 138 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 138 F C 2.496 178.224 175.800 -0.119 0.000 1.105 138 F CA 1.836 59.772 58.000 -0.107 0.000 1.239 138 F CB -0.350 38.566 39.000 -0.140 0.000 0.991 138 F HN 0.020 nan 8.300 nan 0.000 0.474 139 R N 0.475 120.860 120.500 -0.192 0.000 2.081 139 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 139 R C 1.993 178.108 176.300 -0.309 0.000 1.131 139 R CA 1.861 57.751 56.100 -0.349 0.000 0.960 139 R CB -0.958 29.270 30.300 -0.119 0.000 0.856 139 R HN 0.489 nan 8.270 nan 0.000 0.436 140 N N 0.405 119.008 118.700 -0.162 0.000 2.120 140 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 140 N C 1.104 176.529 175.510 -0.142 0.000 1.024 140 N CA 1.116 54.093 53.050 -0.121 0.000 0.852 140 N CB -0.048 38.409 38.487 -0.050 0.000 1.003 140 N HN 0.131 nan 8.380 nan 0.000 0.424 141 D N 0.360 120.680 120.400 -0.132 0.000 2.219 141 D HA -0.064 4.576 4.640 -0.001 0.000 0.205 141 D C 1.918 178.078 176.300 -0.234 0.000 0.970 141 D CA 0.724 54.664 54.000 -0.101 0.000 0.851 141 D CB -0.022 40.801 40.800 0.038 0.000 0.943 141 D HN 0.235 nan 8.370 nan 0.000 0.488 142 M N 0.395 119.721 119.600 -0.457 0.000 2.099 142 M HA -0.045 4.434 4.480 -0.001 0.000 0.262 142 M C 2.297 178.270 176.300 -0.544 0.000 1.067 142 M CA 0.808 55.758 55.300 -0.582 0.000 1.124 142 M CB -0.919 31.144 32.600 -0.895 0.000 1.353 142 M HN -0.022 nan 8.290 nan 0.000 0.410 143 A N 0.258 122.804 122.820 -0.456 0.000 1.940 143 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 143 A C 2.406 179.941 177.584 -0.081 0.000 1.176 143 A CA 2.131 54.002 52.037 -0.278 0.000 0.631 143 A CB -0.838 18.044 19.000 -0.197 0.000 0.814 143 A HN 0.497 nan 8.150 nan 0.000 0.446 144 A N -0.476 122.302 122.820 -0.070 0.000 1.873 144 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 144 A C 2.105 179.711 177.584 0.037 0.000 1.186 144 A CA 2.056 54.086 52.037 -0.011 0.000 0.616 144 A CB -0.418 18.573 19.000 -0.015 0.000 0.823 144 A HN 0.464 nan 8.150 nan 0.000 0.442 145 K N -1.572 118.848 120.400 0.033 0.000 2.057 145 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 145 K C 1.847 178.591 176.600 0.240 0.000 1.049 145 K CA 1.583 57.931 56.287 0.102 0.000 0.931 145 K CB -0.386 32.164 32.500 0.083 0.000 0.714 145 K HN 0.503 nan 8.250 nan 0.000 0.440 146 Y N 1.315 121.640 120.300 0.041 0.000 2.145 146 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 146 Y C 2.224 178.179 175.900 0.091 0.000 1.145 146 Y CA 1.127 59.302 58.100 0.125 0.000 1.148 146 Y CB -0.443 38.107 38.460 0.151 0.000 0.981 146 Y HN -0.003 nan 8.280 nan 0.000 0.507 147 K N 1.098 121.626 120.400 0.214 0.000 2.032 147 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 147 K C 1.963 178.608 176.600 0.075 0.000 1.048 147 K CA 1.800 58.145 56.287 0.096 0.000 0.927 147 K CB -0.364 32.168 32.500 0.054 0.000 0.712 147 K HN 0.445 nan 8.250 nan 0.000 0.441 148 E N 0.210 120.458 120.200 0.079 0.000 2.110 148 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 148 E C 2.102 178.734 176.600 0.054 0.000 0.988 148 E CA 0.922 57.356 56.400 0.057 0.000 0.804 148 E CB -0.001 29.733 29.700 0.057 0.000 0.745 148 E HN 0.280 nan 8.360 nan 0.000 0.458 149 L N -0.960 120.308 121.223 0.074 0.000 2.376 149 L HA 0.025 4.365 4.340 -0.001 0.000 0.219 149 L C 1.529 178.428 176.870 0.048 0.000 1.133 149 L CA 0.631 55.500 54.840 0.050 0.000 0.816 149 L CB -0.004 42.079 42.059 0.040 0.000 0.933 149 L HN 0.410 nan 8.230 nan 0.000 0.449 150 G N -0.382 108.456 108.800 0.063 0.000 2.141 150 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.242 150 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.242 150 G C 0.047 174.992 174.900 0.074 0.000 0.982 150 G CA 0.086 45.215 45.100 0.049 0.000 0.662 150 G HN 0.237 nan 8.290 nan 0.000 0.527 151 F N 0.000 119.895 119.950 -0.092 0.000 2.286 151 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 151 F CA 0.000 57.911 58.000 -0.149 0.000 1.383 151 F CB 0.000 38.817 39.000 -0.305 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574