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 1vcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLVDYALL KPYLTVDEAV AGARKAEELG VAAYcVNPIY APVVRPLLRK DATA SEQUENCE VKLcVVADFP FGALPTASRI ALVSRLAEVA DEIDVVAPIG LVKSRRWAEV DATA SEQUENCE RRDLISVVGA AGGRVVKVIT EEPYLRDEER YTLYDIIAEA GAHFIKSSTG DATA SEQUENCE FAEEAYAARQ GNPVHSTPER AAAIARYIKE KGYRLGVKMA GGIRTREQAK DATA SEQUENCE AIVDAIGWGE DPARVRLGTS TPEALL 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 I N 1.331 121.953 120.570 0.087 0.000 2.454 2 I HA -0.161 4.009 4.170 0.000 0.000 0.254 2 I C 1.371 177.452 176.117 -0.060 0.000 1.156 2 I CA 2.105 63.398 61.300 -0.010 0.000 1.433 2 I CB -0.158 37.796 38.000 -0.076 0.000 1.082 2 I HN 0.396 nan 8.210 nan 0.000 0.432 3 H N -0.552 118.528 119.070 0.017 0.000 2.556 3 H HA 0.166 4.722 4.556 0.000 0.000 0.268 3 H C 1.525 176.875 175.328 0.038 0.000 0.996 3 H CA 0.752 56.816 56.048 0.025 0.000 1.157 3 H CB -0.106 29.671 29.762 0.026 0.000 1.355 3 H HN 0.309 nan 8.280 nan 0.000 0.597 4 L N -0.242 121.056 121.223 0.123 0.000 2.640 4 L HA 0.161 4.501 4.340 0.000 0.000 0.230 4 L C -0.071 176.835 176.870 0.059 0.000 1.123 4 L CA -0.113 54.789 54.840 0.103 0.000 0.900 4 L CB 0.647 42.772 42.059 0.110 0.000 1.146 4 L HN -0.011 nan 8.230 nan 0.000 0.484 5 V N 0.315 120.250 119.914 0.035 0.000 2.546 5 V HA 0.116 4.236 4.120 0.000 0.000 0.284 5 V C -0.547 175.569 176.094 0.038 0.000 1.050 5 V CA -0.216 62.100 62.300 0.026 0.000 0.981 5 V CB 1.565 33.390 31.823 0.003 0.000 0.990 5 V HN 0.062 nan 8.190 nan 0.000 0.474 6 D N 3.138 123.565 120.400 0.046 0.000 2.472 6 D HA 0.212 4.852 4.640 0.000 0.000 0.234 6 D C -0.552 175.837 176.300 0.148 0.000 1.088 6 D CA -0.265 53.768 54.000 0.054 0.000 0.882 6 D CB 0.594 41.380 40.800 -0.023 0.000 1.037 6 D HN 0.439 nan 8.370 nan 0.000 0.520 7 Y N 2.545 122.880 120.300 0.059 0.000 2.587 7 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 7 Y C -0.616 175.355 175.900 0.118 0.000 1.061 7 Y CA -1.579 56.587 58.100 0.110 0.000 1.370 7 Y CB -0.100 38.454 38.460 0.156 0.000 1.163 7 Y HN 0.337 nan 8.280 nan 0.000 0.527 8 A N 8.098 131.019 122.820 0.168 0.000 2.303 8 A HA 0.673 4.993 4.320 0.000 0.000 0.320 8 A C -1.299 176.216 177.584 -0.116 0.000 1.192 8 A CA -0.781 51.206 52.037 -0.084 0.000 0.821 8 A CB 0.352 19.332 19.000 -0.033 0.000 1.188 8 A HN 0.788 nan 8.150 nan 0.000 0.492 9 L N 4.370 125.439 121.223 -0.256 0.000 2.417 9 L HA 0.279 4.619 4.340 0.000 0.000 0.259 9 L C -0.365 176.425 176.870 -0.133 0.000 1.023 9 L CA -0.322 54.427 54.840 -0.151 0.000 0.901 9 L CB 1.141 43.095 42.059 -0.175 0.000 1.227 9 L HN 0.612 nan 8.230 nan 0.000 0.454 10 L N 0.854 122.054 121.223 -0.037 0.000 2.906 10 L HA 0.248 4.588 4.340 0.000 0.000 0.255 10 L C 0.752 177.659 176.870 0.061 0.000 1.166 10 L CA 0.085 54.916 54.840 -0.015 0.000 0.977 10 L CB -0.218 41.846 42.059 0.009 0.000 1.313 10 L HN 0.448 nan 8.230 nan 0.000 0.549 11 K N 1.949 122.351 120.400 0.003 0.000 2.436 11 K HA 0.083 4.403 4.320 0.000 0.000 0.275 11 K C -1.175 175.202 176.600 -0.372 0.000 0.999 11 K CA -1.242 54.897 56.287 -0.247 0.000 0.980 11 K CB 0.660 32.727 32.500 -0.723 0.000 0.919 11 K HN -0.076 nan 8.250 nan 0.000 0.484 12 P HA -0.133 nan 4.420 nan 0.000 0.222 12 P C 0.578 177.811 177.300 -0.111 0.000 1.147 12 P CA 1.304 64.276 63.100 -0.212 0.000 0.790 12 P CB -0.038 31.574 31.700 -0.146 0.000 0.780 13 Y N -1.709 118.633 120.300 0.070 0.000 2.470 13 Y HA 0.438 4.988 4.550 0.000 0.000 0.284 13 Y C 0.824 176.784 175.900 0.099 0.000 1.188 13 Y CA -1.755 56.389 58.100 0.073 0.000 1.269 13 Y CB -1.471 37.027 38.460 0.064 0.000 1.094 13 Y HN -0.238 nan 8.280 nan 0.000 0.518 14 L N 3.001 124.283 121.223 0.098 0.000 2.453 14 L HA 0.264 4.604 4.340 0.000 0.000 0.272 14 L C 0.636 177.641 176.870 0.226 0.000 1.182 14 L CA 0.140 55.077 54.840 0.160 0.000 0.858 14 L CB 0.611 42.738 42.059 0.115 0.000 1.120 14 L HN 0.472 nan 8.230 nan 0.000 0.474 15 T N 1.191 115.815 114.554 0.117 0.000 2.912 15 T HA 0.339 4.689 4.350 0.000 0.000 0.280 15 T C 1.306 175.887 174.700 -0.198 0.000 0.989 15 T CA -0.440 61.700 62.100 0.066 0.000 0.995 15 T CB 1.176 70.074 68.868 0.050 0.000 1.077 15 T HN 0.347 nan 8.240 nan 0.000 0.531 16 V N 1.246 121.040 119.914 -0.200 0.000 2.287 16 V HA -0.168 3.952 4.120 0.000 0.000 0.248 16 V C 2.502 178.438 176.094 -0.264 0.000 1.053 16 V CA 2.234 64.305 62.300 -0.382 0.000 1.027 16 V CB -0.859 30.898 31.823 -0.110 0.000 0.646 16 V HN 0.882 nan 8.190 nan 0.000 0.447 17 D N -0.313 120.011 120.400 -0.128 0.000 2.123 17 D HA -0.169 4.471 4.640 0.000 0.000 0.196 17 D C 2.249 178.498 176.300 -0.085 0.000 0.992 17 D CA 1.341 55.292 54.000 -0.083 0.000 0.833 17 D CB -0.181 40.596 40.800 -0.038 0.000 0.954 17 D HN 0.570 nan 8.370 nan 0.000 0.455 18 E N 0.267 120.417 120.200 -0.084 0.000 2.106 18 E HA -0.067 4.283 4.350 0.000 0.000 0.192 18 E C 2.089 178.643 176.600 -0.078 0.000 0.984 18 E CA 0.867 57.237 56.400 -0.049 0.000 0.806 18 E CB -0.008 29.690 29.700 -0.005 0.000 0.750 18 E HN 0.194 nan 8.360 nan 0.000 0.458 19 A N 0.795 123.493 122.820 -0.204 0.000 1.898 19 A HA -0.129 4.191 4.320 0.000 0.000 0.216 19 A C 2.453 179.996 177.584 -0.069 0.000 1.181 19 A CA 1.040 52.961 52.037 -0.194 0.000 0.620 19 A CB -0.527 18.083 19.000 -0.650 0.000 0.819 19 A HN 0.109 nan 8.150 nan 0.000 0.442 20 V N -0.169 119.667 119.914 -0.129 0.000 2.358 20 V HA -0.216 3.904 4.120 0.000 0.000 0.246 20 V C 3.052 179.096 176.094 -0.083 0.000 1.047 20 V CA 1.840 64.090 62.300 -0.084 0.000 1.035 20 V CB -1.202 30.572 31.823 -0.082 0.000 0.658 20 V HN 0.601 nan 8.190 nan 0.000 0.452 21 A N 0.572 123.352 122.820 -0.068 0.000 1.933 21 A HA -0.105 4.216 4.320 0.000 0.000 0.218 21 A C 2.410 179.951 177.584 -0.073 0.000 1.175 21 A CA 1.965 53.971 52.037 -0.052 0.000 0.628 21 A CB -1.203 17.785 19.000 -0.020 0.000 0.814 21 A HN 0.530 nan 8.150 nan 0.000 0.444 22 G N -0.476 108.273 108.800 -0.086 0.000 2.421 22 G HA2 -0.014 3.946 3.960 0.000 0.000 0.216 22 G HA3 -0.014 3.946 3.960 0.000 0.000 0.216 22 G C 1.768 176.243 174.900 -0.708 0.000 1.171 22 G CA 1.519 46.497 45.100 -0.202 0.000 0.775 22 G HN 0.797 nan 8.290 nan 0.000 0.543 23 A N 0.572 122.905 122.820 -0.811 0.000 1.877 23 A HA -0.034 4.286 4.320 0.000 0.000 0.216 23 A C 2.347 179.710 177.584 -0.369 0.000 1.186 23 A CA 1.883 53.445 52.037 -0.791 0.000 0.620 23 A CB -0.523 18.321 19.000 -0.260 0.000 0.822 23 A HN 0.340 nan 8.150 nan 0.000 0.443 24 R N -0.353 120.019 120.500 -0.214 0.000 2.096 24 R HA -0.192 4.148 4.340 0.000 0.000 0.240 24 R C 2.353 178.586 176.300 -0.111 0.000 1.139 24 R CA 2.039 58.065 56.100 -0.123 0.000 0.952 24 R CB -0.230 30.020 30.300 -0.083 0.000 0.854 24 R HN 0.605 nan 8.270 nan 0.000 0.436 25 K N -0.348 119.990 120.400 -0.103 0.000 2.148 25 K HA -0.083 4.237 4.320 0.000 0.000 0.204 25 K C 1.840 178.395 176.600 -0.076 0.000 1.050 25 K CA 1.208 57.458 56.287 -0.061 0.000 0.942 25 K CB -0.043 32.466 32.500 0.016 0.000 0.724 25 K HN 0.211 nan 8.250 nan 0.000 0.446 26 A N 1.538 124.297 122.820 -0.102 0.000 1.877 26 A HA -0.154 4.166 4.320 0.000 0.000 0.216 26 A C 1.957 179.492 177.584 -0.082 0.000 1.186 26 A CA 1.446 53.445 52.037 -0.063 0.000 0.620 26 A CB -0.441 18.444 19.000 -0.192 0.000 0.822 26 A HN 0.319 nan 8.150 nan 0.000 0.443 27 E N 0.132 120.274 120.200 -0.097 0.000 2.051 27 E HA -0.219 4.131 4.350 0.000 0.000 0.192 27 E C 2.093 178.656 176.600 -0.062 0.000 0.991 27 E CA 1.587 57.947 56.400 -0.067 0.000 0.799 27 E CB -0.438 29.227 29.700 -0.059 0.000 0.748 27 E HN 0.948 nan 8.360 nan 0.000 0.449 28 E N 0.556 120.716 120.200 -0.066 0.000 2.153 28 E HA -0.142 4.208 4.350 0.000 0.000 0.194 28 E C 2.213 178.770 176.600 -0.071 0.000 0.988 28 E CA 0.827 57.193 56.400 -0.058 0.000 0.811 28 E CB -0.402 29.265 29.700 -0.055 0.000 0.746 28 E HN 0.210 nan 8.360 nan 0.000 0.466 29 L N 0.254 121.418 121.223 -0.099 0.000 2.313 29 L HA 0.112 4.452 4.340 0.000 0.000 0.214 29 L C 1.446 178.207 176.870 -0.182 0.000 1.119 29 L CA 0.611 55.374 54.840 -0.129 0.000 0.809 29 L CB -0.395 41.568 42.059 -0.161 0.000 0.933 29 L HN 0.520 nan 8.230 nan 0.000 0.449 30 G N 1.078 109.773 108.800 -0.176 0.000 2.225 30 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 30 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 30 G C 0.305 174.950 174.900 -0.424 0.000 1.060 30 G CA 0.244 45.179 45.100 -0.274 0.000 0.833 30 G HN 0.241 nan 8.290 nan 0.000 0.498 31 V N -2.772 117.011 119.914 -0.218 0.000 3.319 31 V HA 0.746 4.866 4.120 0.000 0.000 0.303 31 V C 1.781 177.836 176.094 -0.065 0.000 1.094 31 V CA 0.687 62.902 62.300 -0.141 0.000 1.106 31 V CB 0.744 32.551 31.823 -0.027 0.000 1.099 31 V HN 1.420 nan 8.190 nan 0.000 0.476 32 A N 1.982 124.796 122.820 -0.010 0.000 1.898 32 A HA 0.550 4.870 4.320 0.000 0.000 0.216 32 A C 1.272 178.871 177.584 0.025 0.000 1.181 32 A CA 1.605 53.658 52.037 0.026 0.000 0.620 32 A CB -0.548 18.471 19.000 0.032 0.000 0.819 32 A HN 2.219 nan 8.150 nan 0.000 0.442 33 A N -2.937 119.907 122.820 0.040 0.000 2.601 33 A HA 0.564 4.884 4.320 0.000 0.000 0.291 33 A C -1.420 176.254 177.584 0.150 0.000 1.075 33 A CA -0.368 51.705 52.037 0.061 0.000 0.671 33 A CB 0.341 19.339 19.000 -0.004 0.000 1.277 33 A HN 0.675 nan 8.150 nan 0.000 0.417 34 Y N 0.745 121.030 120.300 -0.025 0.000 2.345 34 Y HA 0.519 5.069 4.550 -0.000 0.000 0.331 34 Y C -0.630 175.210 175.900 -0.099 0.000 0.959 34 Y CA -0.670 57.399 58.100 -0.052 0.000 1.204 34 Y CB 1.145 39.571 38.460 -0.055 0.000 1.135 34 Y HN 0.793 nan 8.280 nan 0.000 0.477 35 c N 7.072 125.442 118.600 -0.384 0.000 2.295 35 c HA 0.742 5.312 4.570 0.000 0.000 0.331 35 c C -0.043 173.672 174.090 -0.624 0.000 1.280 35 c CA -0.759 55.313 56.329 -0.429 0.000 1.746 35 c CB -0.361 41.985 42.510 -0.274 0.000 2.328 35 c HN 0.673 nan 8.230 nan 0.000 0.521 36 V N 1.846 121.448 119.914 -0.519 0.000 3.160 36 V HA 0.636 4.756 4.120 0.000 0.000 0.310 36 V C -0.599 175.318 176.094 -0.295 0.000 1.181 36 V CA -0.802 61.250 62.300 -0.413 0.000 1.047 36 V CB 1.540 33.150 31.823 -0.355 0.000 1.068 36 V HN 0.755 nan 8.190 nan 0.000 0.441 37 N N 1.858 120.417 118.700 -0.234 0.000 2.479 37 N HA 0.266 5.006 4.740 0.000 0.000 0.257 37 N C -1.863 173.522 175.510 -0.209 0.000 1.232 37 N CA -0.897 52.004 53.050 -0.248 0.000 0.920 37 N CB 1.487 39.821 38.487 -0.254 0.000 1.105 37 N HN 0.530 nan 8.380 nan 0.000 0.444 38 P HA -0.177 nan 4.420 nan 0.000 0.218 38 P C 1.519 178.735 177.300 -0.141 0.000 1.152 38 P CA 0.784 63.801 63.100 -0.139 0.000 0.857 38 P CB 0.174 31.804 31.700 -0.117 0.000 0.787 39 I N -1.917 118.515 120.570 -0.229 0.000 2.315 39 I HA -0.256 3.914 4.170 0.000 0.000 0.251 39 I C 1.313 177.322 176.117 -0.179 0.000 1.125 39 I CA 1.750 62.884 61.300 -0.278 0.000 1.392 39 I CB -0.696 37.010 38.000 -0.491 0.000 1.065 39 I HN -0.038 nan 8.210 nan 0.000 0.424 40 Y N 0.182 120.435 120.300 -0.077 0.000 2.457 40 Y HA 0.454 5.004 4.550 -0.000 0.000 0.263 40 Y C 2.193 178.059 175.900 -0.057 0.000 1.164 40 Y CA -0.112 57.951 58.100 -0.063 0.000 1.274 40 Y CB -1.231 37.184 38.460 -0.074 0.000 1.097 40 Y HN 0.169 nan 8.280 nan 0.000 0.523 41 A N 1.073 123.930 122.820 0.061 0.000 1.883 41 A HA -0.146 4.174 4.320 0.000 0.000 0.217 41 A C -0.044 177.562 177.584 0.037 0.000 1.186 41 A CA 1.632 53.682 52.037 0.021 0.000 0.624 41 A CB -1.578 17.411 19.000 -0.019 0.000 0.822 41 A HN 0.257 nan 8.150 nan 0.000 0.444 42 P HA -0.104 nan 4.420 nan 0.000 0.216 42 P C 1.728 179.053 177.300 0.041 0.000 1.153 42 P CA 1.208 64.328 63.100 0.032 0.000 0.848 42 P CB -0.089 31.627 31.700 0.027 0.000 0.787 43 V N -0.595 119.356 119.914 0.062 0.000 2.548 43 V HA -0.133 3.987 4.120 0.000 0.000 0.249 43 V C 2.021 178.135 176.094 0.034 0.000 1.055 43 V CA 1.652 63.978 62.300 0.044 0.000 1.065 43 V CB -0.648 31.203 31.823 0.047 0.000 0.681 43 V HN -0.098 nan 8.190 nan 0.000 0.462 44 V N 0.151 120.099 119.914 0.057 0.000 2.649 44 V HA -0.071 4.049 4.120 0.000 0.000 0.248 44 V C 2.513 178.643 176.094 0.061 0.000 1.054 44 V CA 1.651 63.996 62.300 0.075 0.000 1.073 44 V CB -0.679 31.237 31.823 0.155 0.000 0.699 44 V HN 0.566 nan 8.190 nan 0.000 0.463 45 R N 1.550 122.078 120.500 0.047 0.000 2.134 45 R HA -0.195 4.145 4.340 0.000 0.000 0.248 45 R C -0.262 176.051 176.300 0.022 0.000 1.143 45 R CA 2.486 58.606 56.100 0.032 0.000 0.957 45 R CB -1.807 28.506 30.300 0.022 0.000 0.867 45 R HN 0.390 nan 8.270 nan 0.000 0.441 46 P HA -0.100 nan 4.420 nan 0.000 0.220 46 P C 0.625 177.926 177.300 0.002 0.000 1.148 46 P CA 0.856 63.960 63.100 0.008 0.000 0.803 46 P CB 0.061 31.764 31.700 0.005 0.000 0.782 47 L N -1.946 119.277 121.223 0.001 0.000 2.418 47 L HA 0.074 4.414 4.340 0.000 0.000 0.218 47 L C 1.036 177.896 176.870 -0.017 0.000 1.125 47 L CA 0.818 55.649 54.840 -0.015 0.000 0.835 47 L CB -1.212 40.829 42.059 -0.031 0.000 0.953 47 L HN 0.042 nan 8.230 nan 0.000 0.454 48 L N 0.497 121.722 121.223 0.003 0.000 2.289 48 L HA 0.309 4.649 4.340 0.000 0.000 0.285 48 L C 1.349 178.224 176.870 0.008 0.000 1.049 48 L CA -0.219 54.625 54.840 0.007 0.000 0.804 48 L CB 1.297 43.378 42.059 0.036 0.000 1.195 48 L HN 0.177 nan 8.230 nan 0.000 0.428 49 R N 1.944 122.447 120.500 0.004 0.000 2.610 49 R HA 0.176 4.516 4.340 0.000 0.000 0.171 49 R C 1.529 177.836 176.300 0.012 0.000 0.892 49 R CA -0.463 55.641 56.100 0.007 0.000 1.086 49 R CB 0.023 30.325 30.300 0.003 0.000 1.320 49 R HN 0.374 nan 8.270 nan 0.000 0.582 50 K N 2.062 122.468 120.400 0.012 0.000 2.128 50 K HA 0.086 4.406 4.320 0.000 0.000 0.202 50 K C 0.662 177.276 176.600 0.024 0.000 1.050 50 K CA 0.774 57.073 56.287 0.020 0.000 0.966 50 K CB 0.413 32.927 32.500 0.024 0.000 0.759 50 K HN 0.153 nan 8.250 nan 0.000 0.454 51 V N 1.480 121.404 119.914 0.017 0.000 2.614 51 V HA 0.283 4.403 4.120 0.000 0.000 0.291 51 V C -0.385 175.730 176.094 0.035 0.000 1.049 51 V CA -1.037 61.279 62.300 0.025 0.000 1.038 51 V CB 1.079 32.915 31.823 0.021 0.000 0.980 51 V HN -0.002 nan 8.190 nan 0.000 0.481 52 K N 3.574 123.995 120.400 0.035 0.000 2.326 52 K HA 0.484 4.804 4.320 0.000 0.000 0.275 52 K C -0.495 176.126 176.600 0.035 0.000 1.018 52 K CA -0.414 55.888 56.287 0.024 0.000 0.962 52 K CB 0.952 33.455 32.500 0.005 0.000 0.953 52 K HN 0.800 nan 8.250 nan 0.000 0.475 53 L N 4.274 125.509 121.223 0.020 0.000 2.278 53 L HA 0.275 4.615 4.340 0.000 0.000 0.287 53 L C -0.949 175.901 176.870 -0.034 0.000 1.072 53 L CA -0.284 54.565 54.840 0.015 0.000 0.819 53 L CB 0.350 42.417 42.059 0.013 0.000 1.176 53 L HN 0.723 nan 8.230 nan 0.000 0.435 54 c N 7.203 125.760 118.600 -0.071 0.000 2.351 54 c HA 0.873 5.443 4.570 0.000 0.000 0.326 54 c C -0.228 173.762 174.090 -0.167 0.000 1.272 54 c CA -0.316 55.945 56.329 -0.114 0.000 1.650 54 c CB 0.372 42.810 42.510 -0.121 0.000 2.257 54 c HN 0.859 nan 8.230 nan 0.000 0.505 55 V N 5.704 125.529 119.914 -0.149 0.000 2.823 55 V HA 0.879 4.999 4.120 0.000 0.000 0.312 55 V C -0.091 175.892 176.094 -0.186 0.000 1.072 55 V CA -0.436 61.757 62.300 -0.177 0.000 0.937 55 V CB 1.082 32.827 31.823 -0.130 0.000 1.013 55 V HN 1.127 nan 8.190 nan 0.000 0.430 56 V N 1.016 120.770 119.914 -0.266 0.000 2.743 56 V HA 1.003 5.123 4.120 0.000 0.000 0.301 56 V C 0.413 176.435 176.094 -0.120 0.000 1.057 56 V CA 0.032 62.165 62.300 -0.278 0.000 1.006 56 V CB 0.854 32.239 31.823 -0.730 0.000 1.024 56 V HN 1.927 nan 8.190 nan 0.000 0.473 57 A N 1.695 124.515 122.820 -0.001 0.000 2.393 57 A HA 0.686 5.006 4.320 0.000 0.000 0.306 57 A C 0.015 177.659 177.584 0.099 0.000 1.050 57 A CA -0.003 52.053 52.037 0.032 0.000 0.724 57 A CB 1.133 20.145 19.000 0.020 0.000 1.248 57 A HN 1.401 nan 8.150 nan 0.000 0.424 58 D N -0.390 120.049 120.400 0.064 0.000 2.692 58 D HA -0.212 4.428 4.640 0.000 0.000 0.233 58 D C -0.747 175.613 176.300 0.101 0.000 1.172 58 D CA 1.401 55.435 54.000 0.057 0.000 0.636 58 D CB -1.257 39.575 40.800 0.053 0.000 1.028 58 D HN 0.509 nan 8.370 nan 0.000 0.419 59 F N 0.496 120.393 119.950 -0.089 0.000 2.450 59 F HA 0.569 5.096 4.527 -0.000 0.000 0.332 59 F C -1.405 174.250 175.800 -0.242 0.000 1.093 59 F CA -1.704 56.228 58.000 -0.113 0.000 1.003 59 F CB 1.555 40.487 39.000 -0.115 0.000 1.151 59 F HN -0.131 nan 8.300 nan 0.000 0.474 60 P HA 0.087 nan 4.420 nan 0.000 0.274 60 P C 0.868 178.058 177.300 -0.184 0.000 1.352 60 P CA 0.384 62.827 63.100 -1.094 0.000 0.947 60 P CB 0.197 31.041 31.700 -1.428 0.000 1.437 61 F N 1.261 121.054 119.950 -0.262 0.000 2.335 61 F HA 0.261 4.788 4.527 0.000 0.000 0.296 61 F C 1.993 177.749 175.800 -0.072 0.000 1.091 61 F CA 0.711 58.632 58.000 -0.132 0.000 1.399 61 F CB -1.413 37.523 39.000 -0.107 0.000 1.067 61 F HN 0.117 nan 8.300 nan 0.000 0.520 62 G N 0.287 109.171 108.800 0.140 0.000 2.249 62 G HA2 -0.165 3.795 3.960 0.000 0.000 0.273 62 G HA3 -0.165 3.795 3.960 0.000 0.000 0.273 62 G C 0.809 175.754 174.900 0.075 0.000 1.036 62 G CA 0.411 45.566 45.100 0.090 0.000 0.824 62 G HN 0.682 nan 8.290 nan 0.000 0.504 63 A N -0.441 122.440 122.820 0.102 0.000 2.610 63 A HA 0.718 5.038 4.320 0.000 0.000 0.286 63 A C 0.913 178.523 177.584 0.044 0.000 1.306 63 A CA -0.134 51.943 52.037 0.066 0.000 0.942 63 A CB 0.236 19.293 19.000 0.095 0.000 1.112 63 A HN 0.511 nan 8.150 nan 0.000 0.527 64 L N 0.403 121.647 121.223 0.035 0.000 2.399 64 L HA 0.367 4.707 4.340 0.000 0.000 0.265 64 L C -2.257 174.620 176.870 0.012 0.000 1.089 64 L CA -2.279 52.572 54.840 0.018 0.000 0.802 64 L CB 1.366 43.433 42.059 0.014 0.000 1.180 64 L HN 0.077 nan 8.230 nan 0.000 0.454 65 P HA 0.063 nan 4.420 nan 0.000 0.271 65 P C 0.440 177.744 177.300 0.007 0.000 1.218 65 P CA -0.106 62.996 63.100 0.003 0.000 0.780 65 P CB 0.655 32.355 31.700 -0.000 0.000 0.901 66 T N 1.827 116.385 114.554 0.008 0.000 2.699 66 T HA -0.259 4.091 4.350 0.000 0.000 0.268 66 T C 1.754 176.461 174.700 0.012 0.000 1.036 66 T CA 2.148 64.255 62.100 0.013 0.000 1.147 66 T CB -0.653 68.224 68.868 0.014 0.000 0.862 66 T HN 0.484 nan 8.240 nan 0.000 0.446 67 A N 1.090 123.915 122.820 0.008 0.000 1.908 67 A HA -0.128 4.192 4.320 0.000 0.000 0.218 67 A C 2.604 180.191 177.584 0.005 0.000 1.181 67 A CA 2.128 54.169 52.037 0.006 0.000 0.627 67 A CB -0.801 18.201 19.000 0.004 0.000 0.818 67 A HN 0.473 nan 8.150 nan 0.000 0.445 68 S N -0.827 114.875 115.700 0.004 0.000 2.406 68 S HA -0.084 4.386 4.470 0.000 0.000 0.228 68 S C 2.034 176.636 174.600 0.004 0.000 1.020 68 S CA 1.174 59.375 58.200 0.001 0.000 0.965 68 S CB -0.227 62.972 63.200 -0.002 0.000 0.798 68 S HN 0.609 nan 8.310 nan 0.000 0.488 69 R N 0.904 121.410 120.500 0.010 0.000 2.075 69 R HA -0.053 4.287 4.340 0.000 0.000 0.232 69 R C 2.391 178.701 176.300 0.017 0.000 1.126 69 R CA 1.592 57.702 56.100 0.016 0.000 0.963 69 R CB -0.620 29.694 30.300 0.024 0.000 0.858 69 R HN 0.568 nan 8.270 nan 0.000 0.435 70 I N -1.493 119.087 120.570 0.016 0.000 2.315 70 I HA -0.036 4.134 4.170 0.000 0.000 0.248 70 I C 2.189 178.313 176.117 0.011 0.000 1.117 70 I CA 1.545 62.855 61.300 0.017 0.000 1.404 70 I CB -0.551 37.459 38.000 0.017 0.000 1.071 70 I HN -0.036 nan 8.210 nan 0.000 0.419 71 A N 1.221 124.045 122.820 0.007 0.000 1.877 71 A HA -0.112 4.208 4.320 0.000 0.000 0.216 71 A C 2.280 179.863 177.584 -0.001 0.000 1.186 71 A CA 2.008 54.046 52.037 0.002 0.000 0.620 71 A CB -1.176 17.824 19.000 -0.001 0.000 0.822 71 A HN 0.569 nan 8.150 nan 0.000 0.443 72 L N 0.106 121.328 121.223 -0.002 0.000 1.994 72 L HA -0.118 4.222 4.340 0.000 0.000 0.208 72 L C 2.339 179.205 176.870 -0.006 0.000 1.071 72 L CA 2.176 57.011 54.840 -0.007 0.000 0.745 72 L CB -0.720 41.334 42.059 -0.007 0.000 0.892 72 L HN 0.137 nan 8.230 nan 0.000 0.431 73 V N -0.791 119.124 119.914 0.003 0.000 2.392 73 V HA -0.294 3.826 4.120 0.000 0.000 0.249 73 V C 2.799 178.895 176.094 0.004 0.000 1.059 73 V CA 1.859 64.163 62.300 0.006 0.000 1.051 73 V CB -0.884 30.949 31.823 0.018 0.000 0.658 73 V HN 0.657 nan 8.190 nan 0.000 0.455 74 S N -0.519 115.184 115.700 0.005 0.000 2.356 74 S HA -0.215 4.255 4.470 0.000 0.000 0.223 74 S C 2.187 176.786 174.600 -0.001 0.000 1.032 74 S CA 1.675 59.878 58.200 0.004 0.000 1.005 74 S CB -0.183 63.020 63.200 0.005 0.000 0.867 74 S HN 0.576 nan 8.310 nan 0.000 0.449 75 R N 0.081 120.577 120.500 -0.006 0.000 2.070 75 R HA -0.049 4.291 4.340 0.000 0.000 0.233 75 R C 2.244 178.536 176.300 -0.013 0.000 1.137 75 R CA 1.467 57.562 56.100 -0.010 0.000 0.945 75 R CB -0.826 29.465 30.300 -0.014 0.000 0.845 75 R HN 0.319 nan 8.270 nan 0.000 0.430 76 L N 0.950 122.162 121.223 -0.017 0.000 2.081 76 L HA -0.192 4.148 4.340 0.000 0.000 0.212 76 L C 2.451 179.310 176.870 -0.019 0.000 1.080 76 L CA 1.932 56.758 54.840 -0.023 0.000 0.754 76 L CB -0.911 41.130 42.059 -0.029 0.000 0.893 76 L HN 0.239 nan 8.230 nan 0.000 0.433 77 A N -1.301 121.512 122.820 -0.011 0.000 2.178 77 A HA -0.177 4.143 4.320 0.000 0.000 0.218 77 A C 2.170 179.749 177.584 -0.008 0.000 1.157 77 A CA 1.219 53.251 52.037 -0.008 0.000 0.689 77 A CB -0.472 18.528 19.000 0.000 0.000 0.787 77 A HN 0.546 nan 8.150 nan 0.000 0.465 78 E N -0.598 119.597 120.200 -0.008 0.000 2.208 78 E HA -0.086 4.264 4.350 0.000 0.000 0.193 78 E C 1.672 178.268 176.600 -0.006 0.000 0.988 78 E CA 1.499 57.896 56.400 -0.006 0.000 0.828 78 E CB -0.015 29.682 29.700 -0.005 0.000 0.763 78 E HN 0.684 nan 8.360 nan 0.000 0.478 79 V N -3.409 116.499 119.914 -0.010 0.000 3.539 79 V HA 0.422 4.542 4.120 0.000 0.000 0.262 79 V C 0.701 176.787 176.094 -0.012 0.000 1.381 79 V CA -0.103 62.191 62.300 -0.009 0.000 1.060 79 V CB 0.364 32.183 31.823 -0.008 0.000 0.842 79 V HN 0.041 nan 8.190 nan 0.000 0.445 80 A N 0.975 123.783 122.820 -0.020 0.000 2.327 80 A HA 0.490 4.810 4.320 0.000 0.000 0.283 80 A C 0.806 178.374 177.584 -0.027 0.000 1.127 80 A CA 0.122 52.143 52.037 -0.028 0.000 0.810 80 A CB 0.406 19.381 19.000 -0.042 0.000 1.066 80 A HN 0.317 nan 8.150 nan 0.000 0.492 81 D N 0.742 121.126 120.400 -0.028 0.000 2.137 81 D HA -0.014 4.626 4.640 0.000 0.000 0.202 81 D C 0.141 176.411 176.300 -0.049 0.000 0.970 81 D CA 1.366 55.348 54.000 -0.030 0.000 0.837 81 D CB 0.388 41.175 40.800 -0.021 0.000 0.981 81 D HN 0.783 nan 8.370 nan 0.000 0.475 82 E N -0.018 120.148 120.200 -0.056 0.000 2.343 82 E HA 0.612 4.962 4.350 0.000 0.000 0.270 82 E C -0.606 175.956 176.600 -0.064 0.000 0.895 82 E CA -0.564 55.794 56.400 -0.069 0.000 0.767 82 E CB 2.975 32.623 29.700 -0.087 0.000 1.248 82 E HN -0.077 nan 8.360 nan 0.000 0.440 83 I N 1.573 122.116 120.570 -0.045 0.000 2.447 83 I HA 0.241 4.411 4.170 0.000 0.000 0.287 83 I C -1.209 174.900 176.117 -0.013 0.000 1.023 83 I CA -0.874 60.405 61.300 -0.035 0.000 1.083 83 I CB 1.782 39.774 38.000 -0.013 0.000 1.245 83 I HN 0.331 nan 8.210 nan 0.000 0.434 84 D N 5.903 126.282 120.400 -0.034 0.000 2.443 84 D HA 0.298 4.938 4.640 0.000 0.000 0.221 84 D C -0.573 175.757 176.300 0.049 0.000 1.097 84 D CA 0.004 54.006 54.000 0.003 0.000 0.865 84 D CB 2.035 42.809 40.800 -0.043 0.000 1.034 84 D HN 0.085 nan 8.370 nan 0.000 0.511 85 V N 3.315 123.281 119.914 0.086 0.000 2.483 85 V HA 0.345 4.465 4.120 0.000 0.000 0.295 85 V C -0.222 175.957 176.094 0.141 0.000 1.035 85 V CA -0.597 61.769 62.300 0.109 0.000 0.896 85 V CB 1.739 33.611 31.823 0.082 0.000 0.986 85 V HN 0.245 nan 8.190 nan 0.000 0.447 86 V N 7.009 127.021 119.914 0.163 0.000 2.637 86 V HA 0.458 4.578 4.120 0.000 0.000 0.296 86 V C 0.993 177.153 176.094 0.110 0.000 1.046 86 V CA 0.256 62.643 62.300 0.145 0.000 1.066 86 V CB 0.892 32.789 31.823 0.122 0.000 0.968 86 V HN 1.142 nan 8.190 nan 0.000 0.483 87 A N 7.598 130.483 122.820 0.108 0.000 2.386 87 A HA 0.445 4.765 4.320 0.000 0.000 0.246 87 A C -1.802 175.825 177.584 0.072 0.000 1.089 87 A CA -1.228 50.867 52.037 0.096 0.000 0.790 87 A CB -0.202 18.865 19.000 0.112 0.000 1.042 87 A HN 0.741 nan 8.150 nan 0.000 0.497 88 P HA 0.134 nan 4.420 nan 0.000 0.241 88 P C 0.808 178.106 177.300 -0.004 0.000 1.760 88 P CA 0.036 63.148 63.100 0.020 0.000 1.081 88 P CB -0.219 31.485 31.700 0.008 0.000 1.975 89 I N 1.279 121.859 120.570 0.016 0.000 2.113 89 I HA -0.313 3.857 4.170 0.000 0.000 0.242 89 I C 2.569 178.652 176.117 -0.056 0.000 1.057 89 I CA 2.192 63.499 61.300 0.012 0.000 1.314 89 I CB -1.225 36.808 38.000 0.055 0.000 1.022 89 I HN 0.238 nan 8.210 nan 0.000 0.408 90 G N 1.140 109.887 108.800 -0.088 0.000 2.446 90 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 90 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 90 G C 1.675 176.492 174.900 -0.138 0.000 1.168 90 G CA 0.634 45.657 45.100 -0.128 0.000 0.771 90 G HN 0.321 nan 8.290 nan 0.000 0.551 91 L N 0.246 121.390 121.223 -0.131 0.000 2.201 91 L HA -0.043 4.297 4.340 0.000 0.000 0.212 91 L C 2.908 179.595 176.870 -0.305 0.000 1.105 91 L CA 0.176 54.908 54.840 -0.180 0.000 0.775 91 L CB -0.416 41.562 42.059 -0.134 0.000 0.913 91 L HN 0.094 nan 8.230 nan 0.000 0.440 92 V N -0.173 119.578 119.914 -0.272 0.000 2.307 92 V HA -0.212 3.908 4.120 0.000 0.000 0.245 92 V C 2.510 178.378 176.094 -0.376 0.000 1.045 92 V CA 1.482 63.535 62.300 -0.413 0.000 1.024 92 V CB -0.427 31.311 31.823 -0.143 0.000 0.651 92 V HN 0.394 nan 8.190 nan 0.000 0.449 93 K N 0.140 120.423 120.400 -0.195 0.000 2.211 93 K HA -0.049 4.271 4.320 0.000 0.000 0.203 93 K C 2.135 178.635 176.600 -0.166 0.000 1.050 93 K CA 1.291 57.503 56.287 -0.124 0.000 0.945 93 K CB -0.356 32.103 32.500 -0.069 0.000 0.732 93 K HN 0.415 nan 8.250 nan 0.000 0.451 94 S N 0.597 116.164 115.700 -0.221 0.000 2.562 94 S HA 0.026 4.496 4.470 0.000 0.000 0.221 94 S C 0.121 174.552 174.600 -0.283 0.000 0.975 94 S CA -0.033 58.044 58.200 -0.205 0.000 0.918 94 S CB 0.055 63.146 63.200 -0.182 0.000 0.772 94 S HN 0.184 nan 8.310 nan 0.000 0.531 95 R N 0.752 120.961 120.500 -0.485 0.000 3.651 95 R HA -0.110 4.230 4.340 0.000 0.000 0.292 95 R C -0.809 175.042 176.300 -0.749 0.000 1.161 95 R CA 0.316 55.963 56.100 -0.754 0.000 0.787 95 R CB -2.093 28.053 30.300 -0.255 0.000 1.249 95 R HN 0.274 nan 8.270 nan 0.000 0.476 96 R N 0.078 120.213 120.500 -0.609 0.000 4.390 96 R HA 0.083 4.423 4.340 0.000 0.000 0.229 96 R C 0.947 177.084 176.300 -0.273 0.000 1.674 96 R CA -0.148 55.759 56.100 -0.322 0.000 1.526 96 R CB -0.626 29.552 30.300 -0.202 0.000 1.418 96 R HN 0.344 nan 8.270 nan 0.000 0.790 97 W N 0.611 121.913 121.300 0.003 0.000 2.325 97 W HA -0.272 4.389 4.660 0.000 0.000 0.299 97 W C 2.169 178.694 176.519 0.010 0.000 1.215 97 W CA 1.118 58.466 57.345 0.006 0.000 1.244 97 W CB -0.154 29.311 29.460 0.008 0.000 1.140 97 W HN 0.431 nan 8.180 nan 0.000 0.523 98 A N 0.723 123.665 122.820 0.204 0.000 1.908 98 A HA -0.250 4.070 4.320 0.000 0.000 0.218 98 A C 1.776 179.412 177.584 0.086 0.000 1.181 98 A CA 1.981 54.094 52.037 0.127 0.000 0.627 98 A CB -0.752 18.299 19.000 0.084 0.000 0.818 98 A HN 0.435 nan 8.150 nan 0.000 0.445 99 E N -0.476 119.752 120.200 0.047 0.000 2.107 99 E HA -0.065 4.285 4.350 0.000 0.000 0.191 99 E C 1.952 178.573 176.600 0.035 0.000 0.982 99 E CA 0.987 57.400 56.400 0.022 0.000 0.809 99 E CB -0.250 29.440 29.700 -0.017 0.000 0.756 99 E HN 0.387 nan 8.360 nan 0.000 0.459 100 V N 2.375 122.319 119.914 0.049 0.000 2.343 100 V HA -0.287 3.833 4.120 0.000 0.000 0.247 100 V C 2.551 178.720 176.094 0.125 0.000 1.051 100 V CA 2.343 64.693 62.300 0.084 0.000 1.036 100 V CB -0.626 31.279 31.823 0.137 0.000 0.654 100 V HN 0.320 nan 8.190 nan 0.000 0.451 101 R N 0.214 120.806 120.500 0.154 0.000 2.115 101 R HA -0.090 4.250 4.340 0.000 0.000 0.226 101 R C 2.323 178.671 176.300 0.080 0.000 1.100 101 R CA 1.292 57.465 56.100 0.121 0.000 0.980 101 R CB -0.489 29.884 30.300 0.121 0.000 0.875 101 R HN 0.324 nan 8.270 nan 0.000 0.445 102 R N 0.784 121.325 120.500 0.069 0.000 2.073 102 R HA -0.155 4.185 4.340 0.000 0.000 0.234 102 R C 1.848 178.175 176.300 0.044 0.000 1.134 102 R CA 2.142 58.271 56.100 0.049 0.000 0.952 102 R CB -0.419 29.905 30.300 0.040 0.000 0.850 102 R HN 0.417 nan 8.270 nan 0.000 0.433 103 D N 0.323 120.750 120.400 0.046 0.000 2.084 103 D HA -0.153 4.487 4.640 0.000 0.000 0.194 103 D C 1.934 178.264 176.300 0.049 0.000 0.990 103 D CA 1.152 55.177 54.000 0.041 0.000 0.826 103 D CB -0.002 40.820 40.800 0.037 0.000 0.971 103 D HN 0.091 nan 8.370 nan 0.000 0.453 104 L N 0.193 121.453 121.223 0.062 0.000 2.083 104 L HA -0.106 4.234 4.340 0.000 0.000 0.209 104 L C 2.580 179.483 176.870 0.055 0.000 1.083 104 L CA 0.623 55.503 54.840 0.066 0.000 0.752 104 L CB -0.389 41.719 42.059 0.082 0.000 0.899 104 L HN 0.257 nan 8.230 nan 0.000 0.433 105 I N -0.783 119.817 120.570 0.049 0.000 2.252 105 I HA -0.256 3.914 4.170 0.000 0.000 0.245 105 I C 2.576 178.715 176.117 0.036 0.000 1.102 105 I CA 1.186 62.509 61.300 0.038 0.000 1.385 105 I CB -0.150 37.870 38.000 0.034 0.000 1.064 105 I HN 0.184 nan 8.210 nan 0.000 0.414 106 S N 0.272 115.994 115.700 0.036 0.000 2.368 106 S HA -0.113 4.357 4.470 0.000 0.000 0.224 106 S C 2.079 176.698 174.600 0.033 0.000 1.029 106 S CA 1.024 59.242 58.200 0.031 0.000 0.988 106 S CB -0.266 62.951 63.200 0.028 0.000 0.838 106 S HN 0.205 nan 8.310 nan 0.000 0.462 107 V N 1.593 121.530 119.914 0.038 0.000 2.307 107 V HA -0.120 4.000 4.120 0.000 0.000 0.245 107 V C 2.334 178.456 176.094 0.047 0.000 1.045 107 V CA 1.379 63.704 62.300 0.041 0.000 1.024 107 V CB -0.725 31.126 31.823 0.047 0.000 0.651 107 V HN 0.335 nan 8.190 nan 0.000 0.449 108 V N 0.976 120.923 119.914 0.054 0.000 2.427 108 V HA -0.152 3.968 4.120 0.000 0.000 0.248 108 V C 2.621 178.749 176.094 0.057 0.000 1.051 108 V CA 2.064 64.402 62.300 0.064 0.000 1.048 108 V CB -1.339 30.524 31.823 0.066 0.000 0.666 108 V HN 0.619 nan 8.190 nan 0.000 0.456 109 G N -0.443 108.384 108.800 0.044 0.000 2.470 109 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 109 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 109 G C 1.611 176.532 174.900 0.035 0.000 1.121 109 G CA 0.867 45.990 45.100 0.038 0.000 0.766 109 G HN 0.611 nan 8.290 nan 0.000 0.553 110 A N 0.691 123.531 122.820 0.033 0.000 2.119 110 A HA 0.504 4.824 4.320 0.000 0.000 0.216 110 A C 2.515 180.115 177.584 0.027 0.000 1.152 110 A CA 1.459 53.512 52.037 0.027 0.000 0.708 110 A CB -0.270 18.744 19.000 0.023 0.000 0.805 110 A HN 0.614 nan 8.150 nan 0.000 0.460 111 A N -0.531 122.310 122.820 0.035 0.000 2.235 111 A HA 0.388 4.708 4.320 0.000 0.000 0.208 111 A C 1.614 179.217 177.584 0.032 0.000 1.172 111 A CA 0.792 52.848 52.037 0.033 0.000 0.786 111 A CB -1.278 17.749 19.000 0.045 0.000 0.804 111 A HN 1.666 nan 8.150 nan 0.000 0.479 112 G N -0.936 107.886 108.800 0.035 0.000 2.196 112 G HA2 0.140 4.100 3.960 0.000 0.000 0.261 112 G HA3 0.140 4.100 3.960 0.000 0.000 0.261 112 G C 1.421 176.343 174.900 0.037 0.000 0.832 112 G CA 1.021 46.141 45.100 0.034 0.000 1.246 112 G HN 1.993 nan 8.290 nan 0.000 0.383 113 G N 0.208 109.043 108.800 0.058 0.000 2.299 113 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 113 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 113 G C 0.869 175.790 174.900 0.034 0.000 1.027 113 G CA 0.613 45.751 45.100 0.062 0.000 0.619 113 G HN 0.935 nan 8.290 nan 0.000 0.513 114 R N 0.586 121.089 120.500 0.005 0.000 2.784 114 R HA 0.407 4.747 4.340 0.000 0.000 0.266 114 R C 0.663 176.871 176.300 -0.153 0.000 1.044 114 R CA -0.302 55.766 56.100 -0.054 0.000 1.151 114 R CB 0.220 30.502 30.300 -0.031 0.000 1.037 114 R HN 0.248 nan 8.270 nan 0.000 0.478 115 V N 2.983 122.728 119.914 -0.282 0.000 2.479 115 V HA 0.035 4.155 4.120 0.000 0.000 0.281 115 V C 0.353 176.377 176.094 -0.116 0.000 1.031 115 V CA 0.038 62.030 62.300 -0.513 0.000 1.038 115 V CB 1.015 32.661 31.823 -0.294 0.000 0.981 115 V HN 0.321 nan 8.190 nan 0.000 0.478 116 V N 6.829 126.798 119.914 0.093 0.000 2.417 116 V HA 0.444 4.564 4.120 0.000 0.000 0.291 116 V C 0.022 176.263 176.094 0.246 0.000 1.024 116 V CA -0.925 61.475 62.300 0.166 0.000 0.861 116 V CB 1.755 33.684 31.823 0.177 0.000 0.985 116 V HN 0.822 nan 8.190 nan 0.000 0.436 117 K N 4.052 124.556 120.400 0.173 0.000 2.358 117 K HA 0.647 4.967 4.320 0.000 0.000 0.260 117 K C -1.223 175.471 176.600 0.157 0.000 0.956 117 K CA -0.718 55.693 56.287 0.205 0.000 0.834 117 K CB 2.452 35.022 32.500 0.116 0.000 1.102 117 K HN 0.392 nan 8.250 nan 0.000 0.431 118 V N 5.054 125.071 119.914 0.172 0.000 2.383 118 V HA 0.252 4.372 4.120 0.000 0.000 0.275 118 V C 0.229 176.417 176.094 0.157 0.000 1.036 118 V CA -0.721 61.669 62.300 0.150 0.000 0.889 118 V CB 0.791 32.701 31.823 0.144 0.000 0.985 118 V HN 0.648 nan 8.190 nan 0.000 0.459 119 I N 4.276 124.938 120.570 0.153 0.000 2.379 119 I HA 0.090 4.260 4.170 0.000 0.000 0.290 119 I C 1.539 177.740 176.117 0.141 0.000 1.063 119 I CA 0.281 61.673 61.300 0.154 0.000 1.351 119 I CB 1.221 39.329 38.000 0.181 0.000 1.410 119 I HN 0.660 nan 8.210 nan 0.000 0.505 120 T N 3.856 118.498 114.554 0.147 0.000 3.067 120 T HA -0.057 4.293 4.350 0.000 0.000 0.257 120 T C 0.862 175.626 174.700 0.106 0.000 1.105 120 T CA 0.278 62.469 62.100 0.151 0.000 1.104 120 T CB -0.160 68.843 68.868 0.225 0.000 0.925 120 T HN 0.681 nan 8.240 nan 0.000 0.498 121 E N 1.304 121.543 120.200 0.066 0.000 2.230 121 E HA -0.158 4.192 4.350 0.000 0.000 0.206 121 E C 0.725 177.315 176.600 -0.017 0.000 1.309 121 E CA 0.404 56.788 56.400 -0.027 0.000 0.697 121 E CB -1.371 28.291 29.700 -0.064 0.000 1.146 121 E HN 0.460 nan 8.360 nan 0.000 0.363 122 E N -0.717 119.495 120.200 0.020 0.000 2.169 122 E HA -0.184 4.166 4.350 0.000 0.000 0.202 122 E C -0.658 175.951 176.600 0.016 0.000 1.016 122 E CA 1.863 58.285 56.400 0.037 0.000 0.817 122 E CB -0.792 28.939 29.700 0.051 0.000 0.736 122 E HN 0.509 nan 8.360 nan 0.000 0.462 123 P HA -0.142 nan 4.420 nan 0.000 0.219 123 P C 0.840 178.231 177.300 0.151 0.000 1.146 123 P CA 1.120 64.200 63.100 -0.034 0.000 0.808 123 P CB -0.098 31.495 31.700 -0.178 0.000 0.779 124 Y N -1.804 118.532 120.300 0.060 0.000 2.457 124 Y HA 0.228 4.778 4.550 -0.000 0.000 0.263 124 Y C 1.190 177.123 175.900 0.054 0.000 1.164 124 Y CA -0.740 57.427 58.100 0.111 0.000 1.274 124 Y CB -0.776 37.802 38.460 0.198 0.000 1.097 124 Y HN -0.095 nan 8.280 nan 0.000 0.523 125 L N 0.356 121.677 121.223 0.162 0.000 2.352 125 L HA 0.518 4.858 4.340 0.000 0.000 0.269 125 L C 0.378 177.262 176.870 0.023 0.000 1.034 125 L CA -0.885 54.001 54.840 0.077 0.000 0.806 125 L CB 1.331 43.410 42.059 0.033 0.000 1.244 125 L HN -0.200 nan 8.230 nan 0.000 0.447 126 R N 0.124 120.631 120.500 0.012 0.000 2.787 126 R HA 0.210 4.550 4.340 0.000 0.000 0.271 126 R C -0.144 176.153 176.300 -0.005 0.000 0.993 126 R CA -0.923 55.181 56.100 0.006 0.000 0.993 126 R CB 1.529 31.837 30.300 0.015 0.000 1.155 126 R HN 0.556 nan 8.270 nan 0.000 0.486 127 D N 1.713 122.126 120.400 0.022 0.000 2.158 127 D HA -0.167 4.473 4.640 0.000 0.000 0.197 127 D C 1.104 177.447 176.300 0.072 0.000 0.995 127 D CA 1.694 55.735 54.000 0.068 0.000 0.846 127 D CB 0.255 41.142 40.800 0.146 0.000 0.941 127 D HN 0.520 nan 8.370 nan 0.000 0.456 128 E N 0.239 120.476 120.200 0.062 0.000 2.338 128 E HA -0.097 4.253 4.350 0.000 0.000 0.197 128 E C 1.647 178.289 176.600 0.069 0.000 1.007 128 E CA 0.711 57.150 56.400 0.064 0.000 0.849 128 E CB -0.062 29.687 29.700 0.080 0.000 0.774 128 E HN 0.468 nan 8.360 nan 0.000 0.506 129 E N 0.198 120.445 120.200 0.078 0.000 2.162 129 E HA 0.016 4.366 4.350 0.000 0.000 0.193 129 E C 2.023 178.576 176.600 -0.078 0.000 0.953 129 E CA 0.265 56.791 56.400 0.211 0.000 0.849 129 E CB -0.041 29.804 29.700 0.241 0.000 0.810 129 E HN 0.180 nan 8.360 nan 0.000 0.470 130 R N 0.747 121.042 120.500 -0.342 0.000 2.096 130 R HA -0.161 4.179 4.340 0.000 0.000 0.235 130 R C 1.485 176.847 176.300 -1.564 0.000 1.127 130 R CA 1.516 57.084 56.100 -0.886 0.000 0.968 130 R CB -0.515 29.252 30.300 -0.888 0.000 0.861 130 R HN 0.165 nan 8.270 nan 0.000 0.440 131 Y N 1.587 121.427 120.300 -0.766 0.000 2.337 131 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 131 Y C 2.643 178.283 175.900 -0.433 0.000 1.123 131 Y CA 1.566 59.235 58.100 -0.719 0.000 1.201 131 Y CB -0.352 37.747 38.460 -0.602 0.000 1.011 131 Y HN 0.083 nan 8.280 nan 0.000 0.545 132 T N 0.536 114.862 114.554 -0.381 0.000 2.777 132 T HA -0.166 4.184 4.350 0.000 0.000 0.266 132 T C 1.949 176.419 174.700 -0.382 0.000 1.040 132 T CA 1.295 63.086 62.100 -0.515 0.000 1.141 132 T CB -0.563 67.598 68.868 -1.178 0.000 0.868 132 T HN 0.146 nan 8.240 nan 0.000 0.444 133 L N 0.524 121.560 121.223 -0.312 0.000 2.046 133 L HA -0.045 4.295 4.340 0.000 0.000 0.208 133 L C 2.025 178.940 176.870 0.074 0.000 1.077 133 L CA 1.745 56.571 54.840 -0.022 0.000 0.747 133 L CB -1.054 41.026 42.059 0.034 0.000 0.896 133 L HN 0.230 nan 8.230 nan 0.000 0.432 134 Y N 0.096 120.397 120.300 0.001 0.000 2.207 134 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 134 Y C 2.527 178.483 175.900 0.093 0.000 1.156 134 Y CA 1.006 59.159 58.100 0.088 0.000 1.182 134 Y CB -1.308 37.261 38.460 0.182 0.000 0.979 134 Y HN 0.298 nan 8.280 nan 0.000 0.521 135 D N -0.087 120.484 120.400 0.284 0.000 2.144 135 D HA -0.139 4.501 4.640 0.000 0.000 0.199 135 D C 2.316 178.612 176.300 -0.007 0.000 0.984 135 D CA 1.139 55.241 54.000 0.170 0.000 0.834 135 D CB -0.359 40.566 40.800 0.208 0.000 0.955 135 D HN 0.327 nan 8.370 nan 0.000 0.465 136 I N 0.585 121.171 120.570 0.026 0.000 2.252 136 I HA -0.191 3.979 4.170 0.000 0.000 0.245 136 I C 2.335 178.460 176.117 0.013 0.000 1.102 136 I CA 0.597 61.916 61.300 0.031 0.000 1.385 136 I CB -0.050 38.005 38.000 0.092 0.000 1.064 136 I HN -0.059 nan 8.210 nan 0.000 0.414 137 I N 0.742 121.333 120.570 0.035 0.000 2.286 137 I HA -0.276 3.894 4.170 0.000 0.000 0.248 137 I C 2.737 178.808 176.117 -0.076 0.000 1.115 137 I CA 1.317 62.633 61.300 0.027 0.000 1.392 137 I CB -0.404 37.655 38.000 0.097 0.000 1.065 137 I HN 0.180 nan 8.210 nan 0.000 0.418 138 A N 0.043 122.723 122.820 -0.232 0.000 1.929 138 A HA -0.221 4.099 4.320 0.000 0.000 0.216 138 A C 2.283 179.713 177.584 -0.257 0.000 1.176 138 A CA 1.506 53.291 52.037 -0.422 0.000 0.628 138 A CB -0.521 17.736 19.000 -1.239 0.000 0.816 138 A HN 0.436 nan 8.150 nan 0.000 0.444 139 E N -0.143 119.948 120.200 -0.181 0.000 2.110 139 E HA -0.133 4.217 4.350 0.000 0.000 0.193 139 E C 1.985 178.558 176.600 -0.044 0.000 0.988 139 E CA 0.955 57.307 56.400 -0.079 0.000 0.804 139 E CB -0.199 29.483 29.700 -0.031 0.000 0.745 139 E HN 0.565 nan 8.360 nan 0.000 0.458 140 A N 0.004 122.804 122.820 -0.032 0.000 2.119 140 A HA 0.110 4.430 4.320 0.000 0.000 0.217 140 A C 1.657 179.233 177.584 -0.015 0.000 1.153 140 A CA 1.069 53.104 52.037 -0.004 0.000 0.692 140 A CB -0.482 18.531 19.000 0.023 0.000 0.799 140 A HN 0.447 nan 8.150 nan 0.000 0.458 141 G N -1.670 107.098 108.800 -0.053 0.000 2.212 141 G HA2 0.139 4.099 3.960 0.000 0.000 0.255 141 G HA3 0.139 4.099 3.960 0.000 0.000 0.255 141 G C 0.317 175.171 174.900 -0.077 0.000 1.062 141 G CA 0.396 45.448 45.100 -0.079 0.000 0.815 141 G HN 1.481 nan 8.290 nan 0.000 0.497 142 A N -0.694 122.104 122.820 -0.037 0.000 2.313 142 A HA 0.723 5.043 4.320 0.000 0.000 0.261 142 A C 1.086 178.652 177.584 -0.030 0.000 1.090 142 A CA 0.363 52.432 52.037 0.053 0.000 0.807 142 A CB 0.393 19.451 19.000 0.096 0.000 1.055 142 A HN 0.497 nan 8.150 nan 0.000 0.492 143 H N -0.677 118.440 119.070 0.078 0.000 2.451 143 H HA 0.208 4.764 4.556 0.000 0.000 0.294 143 H C -0.617 174.643 175.328 -0.114 0.000 1.028 143 H CA 0.952 57.013 56.048 0.020 0.000 1.349 143 H CB 0.350 30.218 29.762 0.177 0.000 1.444 143 H HN 0.560 nan 8.280 nan 0.000 0.538 144 F N -0.125 119.924 119.950 0.164 0.000 2.629 144 F HA 0.439 4.966 4.527 0.000 0.000 0.316 144 F C -0.470 175.390 175.800 0.101 0.000 1.081 144 F CA -0.859 57.216 58.000 0.124 0.000 0.954 144 F CB 2.072 41.144 39.000 0.119 0.000 1.337 144 F HN -0.254 nan 8.300 nan 0.000 0.474 145 I N 2.172 122.927 120.570 0.307 0.000 2.355 145 I HA 0.291 4.461 4.170 0.000 0.000 0.288 145 I C -0.586 175.653 176.117 0.202 0.000 0.999 145 I CA -0.667 60.748 61.300 0.191 0.000 1.163 145 I CB 1.588 39.627 38.000 0.064 0.000 1.316 145 I HN 0.413 nan 8.210 nan 0.000 0.454 146 K N 4.535 125.040 120.400 0.175 0.000 2.234 146 K HA 0.232 4.552 4.320 0.000 0.000 0.277 146 K C 1.187 177.861 176.600 0.123 0.000 1.038 146 K CA -0.256 56.114 56.287 0.138 0.000 0.888 146 K CB 1.322 33.891 32.500 0.115 0.000 1.091 146 K HN 0.724 nan 8.250 nan 0.000 0.467 147 S N 2.179 117.941 115.700 0.103 0.000 2.370 147 S HA -0.132 4.338 4.470 0.000 0.000 0.226 147 S C 0.629 175.273 174.600 0.074 0.000 1.033 147 S CA 1.147 59.400 58.200 0.087 0.000 1.011 147 S CB -0.365 62.876 63.200 0.069 0.000 0.852 147 S HN 0.681 nan 8.310 nan 0.000 0.457 148 S N -1.079 114.668 115.700 0.079 0.000 2.615 148 S HA 0.509 4.979 4.470 0.000 0.000 0.269 148 S C 0.486 175.166 174.600 0.134 0.000 1.161 148 S CA -0.173 58.062 58.200 0.059 0.000 0.817 148 S CB 1.006 64.205 63.200 -0.002 0.000 1.131 148 S HN 0.406 nan 8.310 nan 0.000 0.467 149 T N -2.478 112.155 114.554 0.131 0.000 3.014 149 T HA 0.416 4.766 4.350 0.000 0.000 0.263 149 T C 1.635 176.578 174.700 0.405 0.000 1.078 149 T CA 1.290 63.576 62.100 0.311 0.000 1.135 149 T CB -0.831 68.018 68.868 -0.030 0.000 0.895 149 T HN 2.408 nan 8.240 nan 0.000 0.480 150 G N 0.577 109.458 108.800 0.134 0.000 2.176 150 G HA2 -0.178 3.782 3.960 0.000 0.000 0.232 150 G HA3 -0.178 3.782 3.960 0.000 0.000 0.232 150 G C 0.260 174.924 174.900 -0.394 0.000 0.986 150 G CA 0.066 45.116 45.100 -0.084 0.000 0.643 150 G HN 0.552 nan 8.290 nan 0.000 0.522 151 F N 1.349 121.288 119.950 -0.018 0.000 2.775 151 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 151 F C 1.348 177.132 175.800 -0.027 0.000 1.121 151 F CA -0.390 57.602 58.000 -0.013 0.000 1.206 151 F CB 0.526 39.500 39.000 -0.043 0.000 1.052 151 F HN 0.395 nan 8.300 nan 0.000 0.524 152 A N 1.037 123.848 122.820 -0.015 0.000 2.445 152 A HA 0.202 4.522 4.320 0.000 0.000 0.242 152 A C 0.470 178.098 177.584 0.074 0.000 1.075 152 A CA -0.224 51.730 52.037 -0.138 0.000 0.777 152 A CB 0.143 18.876 19.000 -0.444 0.000 1.013 152 A HN 0.424 nan 8.150 nan 0.000 0.493 153 E N 1.504 121.883 120.200 0.299 0.000 2.259 153 E HA 0.071 4.421 4.350 0.000 0.000 0.281 153 E C 0.533 177.262 176.600 0.214 0.000 1.027 153 E CA -0.471 56.077 56.400 0.247 0.000 0.838 153 E CB 0.695 30.545 29.700 0.251 0.000 1.066 153 E HN 0.727 nan 8.360 nan 0.000 0.401 154 E N 4.139 124.400 120.200 0.102 0.000 2.077 154 E HA -0.209 4.141 4.350 0.000 0.000 0.193 154 E C 1.480 178.125 176.600 0.076 0.000 0.989 154 E CA 1.433 57.867 56.400 0.055 0.000 0.800 154 E CB -0.151 29.559 29.700 0.017 0.000 0.746 154 E HN 0.679 nan 8.360 nan 0.000 0.452 155 A N 0.682 123.555 122.820 0.088 0.000 1.841 155 A HA -0.238 4.082 4.320 0.000 0.000 0.216 155 A C 2.241 179.875 177.584 0.084 0.000 1.199 155 A CA 1.783 53.864 52.037 0.073 0.000 0.621 155 A CB -1.368 17.675 19.000 0.071 0.000 0.835 155 A HN 0.490 nan 8.150 nan 0.000 0.445 156 Y N 0.665 120.964 120.300 -0.001 0.000 2.165 156 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 156 Y C 2.695 178.606 175.900 0.018 0.000 1.155 156 Y CA 1.313 59.380 58.100 -0.055 0.000 1.164 156 Y CB -0.611 37.724 38.460 -0.208 0.000 0.978 156 Y HN 0.333 nan 8.280 nan 0.000 0.513 157 A N 0.519 123.447 122.820 0.179 0.000 1.892 157 A HA -0.219 4.101 4.320 0.000 0.000 0.218 157 A C 2.470 180.035 177.584 -0.032 0.000 1.188 157 A CA 2.340 54.461 52.037 0.140 0.000 0.631 157 A CB -1.611 17.490 19.000 0.168 0.000 0.822 157 A HN 0.620 nan 8.150 nan 0.000 0.447 158 A N -0.323 122.481 122.820 -0.027 0.000 1.908 158 A HA -0.193 4.127 4.320 0.000 0.000 0.218 158 A C 2.216 179.744 177.584 -0.093 0.000 1.181 158 A CA 1.573 53.584 52.037 -0.045 0.000 0.627 158 A CB -0.523 18.464 19.000 -0.021 0.000 0.818 158 A HN 0.569 nan 8.150 nan 0.000 0.445 159 R N -0.726 119.684 120.500 -0.151 0.000 2.127 159 R HA -0.112 4.228 4.340 0.000 0.000 0.238 159 R C 1.527 177.685 176.300 -0.236 0.000 1.134 159 R CA 1.277 57.261 56.100 -0.193 0.000 0.975 159 R CB -0.188 29.964 30.300 -0.247 0.000 0.865 159 R HN 0.506 nan 8.270 nan 0.000 0.447 160 Q N -0.582 119.035 119.800 -0.305 0.000 2.403 160 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 160 Q C 0.885 176.821 176.000 -0.107 0.000 0.932 160 Q CA 0.733 56.395 55.803 -0.236 0.000 0.945 160 Q CB 0.983 29.557 28.738 -0.274 0.000 1.045 160 Q HN 0.564 nan 8.270 nan 0.000 0.511 161 G N 1.735 110.484 108.800 -0.086 0.000 2.149 161 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 161 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 161 G C -0.148 174.739 174.900 -0.021 0.000 1.018 161 G CA -0.012 45.062 45.100 -0.042 0.000 0.728 161 G HN 0.309 nan 8.290 nan 0.000 0.508 162 N N 0.366 119.054 118.700 -0.021 0.000 2.321 162 N HA 0.623 5.363 4.740 0.000 0.000 0.290 162 N C -2.912 172.593 175.510 -0.009 0.000 1.212 162 N CA -1.276 51.772 53.050 -0.004 0.000 0.767 162 N CB 2.924 41.416 38.487 0.008 0.000 1.494 162 N HN 0.152 nan 8.380 nan 0.000 0.479 163 P HA 0.233 nan 4.420 nan 0.000 0.281 163 P C 0.452 177.708 177.300 -0.075 0.000 1.264 163 P CA -0.389 62.696 63.100 -0.026 0.000 0.824 163 P CB 1.588 33.294 31.700 0.010 0.000 1.092 164 V N 0.237 120.038 119.914 -0.189 0.000 2.878 164 V HA -0.033 4.087 4.120 0.000 0.000 0.250 164 V C 0.896 176.814 176.094 -0.294 0.000 1.075 164 V CA 1.232 63.360 62.300 -0.285 0.000 1.096 164 V CB -1.347 30.228 31.823 -0.413 0.000 0.724 164 V HN 0.580 nan 8.190 nan 0.000 0.467 165 H N -0.772 118.296 119.070 -0.004 0.000 2.488 165 H HA 0.435 4.991 4.556 0.000 0.000 0.347 165 H C 0.489 175.818 175.328 0.002 0.000 1.174 165 H CA -0.476 55.569 56.048 -0.005 0.000 1.307 165 H CB 0.712 30.473 29.762 -0.002 0.000 1.517 165 H HN 0.109 nan 8.280 nan 0.000 0.554 166 S N 1.316 117.104 115.700 0.146 0.000 2.562 166 S HA 0.185 4.655 4.470 0.000 0.000 0.281 166 S C 0.202 174.846 174.600 0.072 0.000 1.333 166 S CA -0.302 57.948 58.200 0.083 0.000 1.052 166 S CB 0.319 63.559 63.200 0.066 0.000 0.884 166 S HN 0.736 nan 8.310 nan 0.000 0.506 167 T N 0.052 114.637 114.554 0.053 0.000 2.906 167 T HA 0.493 4.843 4.350 0.000 0.000 0.295 167 T C -2.656 172.061 174.700 0.029 0.000 1.061 167 T CA -2.131 59.994 62.100 0.041 0.000 1.000 167 T CB 1.701 70.594 68.868 0.041 0.000 1.103 167 T HN 0.104 nan 8.240 nan 0.000 0.486 168 P HA -0.120 nan 4.420 nan 0.000 0.216 168 P C 1.615 178.919 177.300 0.006 0.000 1.150 168 P CA 0.977 64.082 63.100 0.009 0.000 0.837 168 P CB 0.159 31.863 31.700 0.006 0.000 0.786 169 E N 0.070 120.279 120.200 0.015 0.000 2.077 169 E HA -0.228 4.122 4.350 0.000 0.000 0.193 169 E C 2.083 178.700 176.600 0.028 0.000 0.989 169 E CA 1.219 57.631 56.400 0.019 0.000 0.800 169 E CB -0.868 28.847 29.700 0.025 0.000 0.746 169 E HN 0.124 nan 8.360 nan 0.000 0.452 170 R N 1.816 122.337 120.500 0.035 0.000 2.081 170 R HA -0.015 4.325 4.340 0.000 0.000 0.235 170 R C 2.340 178.657 176.300 0.030 0.000 1.131 170 R CA 1.931 58.059 56.100 0.046 0.000 0.960 170 R CB -0.993 29.335 30.300 0.048 0.000 0.856 170 R HN 0.219 nan 8.270 nan 0.000 0.436 171 A N 0.310 123.136 122.820 0.010 0.000 1.908 171 A HA -0.065 4.255 4.320 0.000 0.000 0.218 171 A C 2.398 179.945 177.584 -0.061 0.000 1.181 171 A CA 1.961 53.987 52.037 -0.018 0.000 0.627 171 A CB -1.134 17.858 19.000 -0.013 0.000 0.818 171 A HN 0.500 nan 8.150 nan 0.000 0.445 172 A N -0.226 122.563 122.820 -0.051 0.000 1.898 172 A HA 0.183 4.503 4.320 0.000 0.000 0.216 172 A C 2.521 180.082 177.584 -0.038 0.000 1.181 172 A CA 2.057 54.048 52.037 -0.077 0.000 0.620 172 A CB -1.059 17.912 19.000 -0.048 0.000 0.819 172 A HN 1.083 nan 8.150 nan 0.000 0.442 173 A N 0.153 122.991 122.820 0.029 0.000 1.883 173 A HA -0.145 4.175 4.320 0.000 0.000 0.217 173 A C 2.133 179.811 177.584 0.157 0.000 1.186 173 A CA 1.695 53.803 52.037 0.118 0.000 0.624 173 A CB -0.669 18.434 19.000 0.171 0.000 0.822 173 A HN 0.518 nan 8.150 nan 0.000 0.444 174 I N -0.394 120.210 120.570 0.056 0.000 2.179 174 I HA -0.261 3.909 4.170 0.000 0.000 0.242 174 I C 2.998 179.093 176.117 -0.036 0.000 1.088 174 I CA 1.091 62.361 61.300 -0.050 0.000 1.357 174 I CB -0.454 37.438 38.000 -0.179 0.000 1.051 174 I HN 0.354 nan 8.210 nan 0.000 0.409 175 A N 0.903 123.627 122.820 -0.161 0.000 1.902 175 A HA -0.204 4.116 4.320 0.000 0.000 0.217 175 A C 2.423 179.871 177.584 -0.228 0.000 1.181 175 A CA 1.478 53.274 52.037 -0.402 0.000 0.623 175 A CB -0.596 17.966 19.000 -0.731 0.000 0.818 175 A HN 0.306 nan 8.150 nan 0.000 0.443 176 R N -2.206 118.232 120.500 -0.103 0.000 2.083 176 R HA -0.182 4.158 4.340 0.000 0.000 0.237 176 R C 2.176 178.515 176.300 0.065 0.000 1.137 176 R CA 1.843 57.931 56.100 -0.021 0.000 0.951 176 R CB -0.599 29.711 30.300 0.017 0.000 0.851 176 R HN 0.729 nan 8.270 nan 0.000 0.434 177 Y N 1.423 121.751 120.300 0.047 0.000 2.145 177 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 177 Y C 2.191 178.131 175.900 0.067 0.000 1.145 177 Y CA 1.609 59.770 58.100 0.102 0.000 1.148 177 Y CB -0.163 38.493 38.460 0.326 0.000 0.981 177 Y HN -0.060 nan 8.280 nan 0.000 0.507 178 I N 0.422 121.072 120.570 0.133 0.000 2.118 178 I HA -0.386 3.784 4.170 0.000 0.000 0.241 178 I C 2.574 178.703 176.117 0.021 0.000 1.070 178 I CA 1.967 63.347 61.300 0.134 0.000 1.327 178 I CB -0.501 37.707 38.000 0.346 0.000 1.034 178 I HN 0.188 nan 8.210 nan 0.000 0.405 179 K N 1.059 121.544 120.400 0.141 0.000 2.032 179 K HA -0.244 4.076 4.320 0.000 0.000 0.209 179 K C 1.984 178.557 176.600 -0.044 0.000 1.048 179 K CA 1.884 58.255 56.287 0.141 0.000 0.927 179 K CB -0.050 32.568 32.500 0.198 0.000 0.712 179 K HN 0.342 nan 8.250 nan 0.000 0.441 180 E N -0.080 120.044 120.200 -0.126 0.000 2.106 180 E HA -0.129 4.221 4.350 0.000 0.000 0.192 180 E C 1.757 178.163 176.600 -0.324 0.000 0.984 180 E CA 0.863 57.149 56.400 -0.191 0.000 0.806 180 E CB 0.203 29.800 29.700 -0.172 0.000 0.750 180 E HN 0.147 nan 8.360 nan 0.000 0.458 181 K N -0.597 119.465 120.400 -0.563 0.000 2.418 181 K HA 0.042 4.362 4.320 0.000 0.000 0.195 181 K C 1.180 177.421 176.600 -0.598 0.000 1.035 181 K CA 0.793 56.607 56.287 -0.789 0.000 1.003 181 K CB 0.527 32.066 32.500 -1.600 0.000 0.793 181 K HN 0.272 nan 8.250 nan 0.000 0.494 182 G N 1.667 110.251 108.800 -0.360 0.000 2.160 182 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 182 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 182 G C -0.320 174.541 174.900 -0.064 0.000 1.008 182 G CA 0.008 45.008 45.100 -0.168 0.000 0.724 182 G HN 0.132 nan 8.290 nan 0.000 0.514 183 Y N -0.068 120.203 120.300 -0.048 0.000 2.397 183 Y HA 0.416 4.966 4.550 0.000 0.000 0.335 183 Y C 1.638 177.495 175.900 -0.070 0.000 1.213 183 Y CA -0.991 57.084 58.100 -0.043 0.000 1.391 183 Y CB 0.540 38.995 38.460 -0.008 0.000 1.293 183 Y HN 0.131 nan 8.280 nan 0.000 0.557 184 R N 3.628 124.172 120.500 0.074 0.000 3.235 184 R HA 0.404 4.744 4.340 0.000 0.000 0.232 184 R C -1.245 174.982 176.300 -0.122 0.000 1.475 184 R CA -0.106 55.950 56.100 -0.074 0.000 1.405 184 R CB -0.309 29.927 30.300 -0.107 0.000 1.266 184 R HN 0.520 nan 8.270 nan 0.000 0.650 185 L N 0.200 121.367 121.223 -0.093 0.000 2.455 185 L HA 0.530 4.870 4.340 0.000 0.000 0.264 185 L C 0.360 177.134 176.870 -0.159 0.000 0.968 185 L CA -0.909 53.858 54.840 -0.121 0.000 0.827 185 L CB 2.386 44.458 42.059 0.022 0.000 1.317 185 L HN 0.463 nan 8.230 nan 0.000 0.407 186 G N 1.409 109.953 108.800 -0.426 0.000 2.511 186 G HA2 0.620 4.580 3.960 0.000 0.000 0.316 186 G HA3 0.620 4.580 3.960 0.000 0.000 0.316 186 G C -1.164 173.843 174.900 0.178 0.000 1.210 186 G CA -0.424 44.461 45.100 -0.359 0.000 0.969 186 G HN 0.274 nan 8.290 nan 0.000 0.492 187 V N 0.372 120.565 119.914 0.465 0.000 2.444 187 V HA 0.473 4.593 4.120 0.000 0.000 0.294 187 V C -0.138 176.200 176.094 0.407 0.000 1.022 187 V CA -0.780 61.745 62.300 0.376 0.000 0.850 187 V CB 1.560 33.503 31.823 0.200 0.000 0.992 187 V HN 0.763 nan 8.190 nan 0.000 0.426 188 K N 5.805 126.395 120.400 0.317 0.000 2.394 188 K HA 0.611 4.931 4.320 0.000 0.000 0.260 188 K C -0.922 175.747 176.600 0.115 0.000 0.967 188 K CA -0.687 55.705 56.287 0.175 0.000 0.855 188 K CB 1.099 33.631 32.500 0.052 0.000 1.101 188 K HN 0.492 nan 8.250 nan 0.000 0.433 189 M N 2.776 122.431 119.600 0.091 0.000 2.318 189 M HA 0.550 5.030 4.480 0.000 0.000 0.347 189 M C -0.481 175.857 176.300 0.063 0.000 1.175 189 M CA -0.605 54.738 55.300 0.072 0.000 1.075 189 M CB 1.245 33.882 32.600 0.060 0.000 1.614 189 M HN 0.783 nan 8.290 nan 0.000 0.456 190 A N 1.363 124.222 122.820 0.065 0.000 2.549 190 A HA 0.862 5.182 4.320 0.000 0.000 0.297 190 A C -0.241 177.383 177.584 0.067 0.000 1.061 190 A CA -0.071 52.004 52.037 0.064 0.000 0.690 190 A CB 1.665 20.709 19.000 0.074 0.000 1.287 190 A HN 1.274 nan 8.150 nan 0.000 0.402 191 G N -0.009 108.831 108.800 0.066 0.000 3.353 191 G HA2 0.535 4.495 3.960 0.000 0.000 0.682 191 G HA3 0.535 4.495 3.960 0.000 0.000 0.682 191 G C 1.121 176.094 174.900 0.122 0.000 1.192 191 G CA 0.800 45.955 45.100 0.091 0.000 1.111 191 G HN 2.856 nan 8.290 nan 0.000 0.493 192 G N 0.240 109.086 108.800 0.077 0.000 2.148 192 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 192 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 192 G C 0.479 175.342 174.900 -0.060 0.000 0.981 192 G CA 0.512 45.564 45.100 -0.080 0.000 0.670 192 G HN 1.671 nan 8.290 nan 0.000 0.528 193 I N 0.483 121.047 120.570 -0.010 0.000 2.316 193 I HA 0.376 4.546 4.170 0.000 0.000 0.286 193 I C 1.205 177.316 176.117 -0.010 0.000 1.107 193 I CA -0.465 60.832 61.300 -0.005 0.000 1.219 193 I CB 0.624 38.634 38.000 0.017 0.000 1.455 193 I HN 0.113 nan 8.210 nan 0.000 0.498 194 R N 1.894 122.378 120.500 -0.027 0.000 2.509 194 R HA 0.149 4.489 4.340 0.000 0.000 0.297 194 R C 0.241 176.525 176.300 -0.026 0.000 0.951 194 R CA -0.054 56.032 56.100 -0.024 0.000 1.103 194 R CB 0.678 30.960 30.300 -0.030 0.000 1.283 194 R HN 0.547 nan 8.270 nan 0.000 0.534 195 T N -2.703 111.836 114.554 -0.024 0.000 2.893 195 T HA 0.294 4.644 4.350 0.000 0.000 0.291 195 T C 0.643 175.334 174.700 -0.014 0.000 1.028 195 T CA -1.061 61.026 62.100 -0.021 0.000 0.995 195 T CB 2.808 71.663 68.868 -0.022 0.000 1.051 195 T HN 0.046 nan 8.240 nan 0.000 0.470 196 R N 0.723 121.215 120.500 -0.012 0.000 2.127 196 R HA -0.146 4.194 4.340 0.000 0.000 0.238 196 R C 1.413 177.713 176.300 -0.001 0.000 1.134 196 R CA 1.892 57.988 56.100 -0.006 0.000 0.975 196 R CB -0.262 30.035 30.300 -0.006 0.000 0.865 196 R HN 0.777 nan 8.270 nan 0.000 0.447 197 E N 0.804 121.001 120.200 -0.004 0.000 2.017 197 E HA -0.210 4.140 4.350 0.000 0.000 0.193 197 E C 2.119 178.719 176.600 0.000 0.000 0.997 197 E CA 1.819 58.218 56.400 -0.001 0.000 0.804 197 E CB -0.256 29.442 29.700 -0.004 0.000 0.757 197 E HN 0.451 nan 8.360 nan 0.000 0.448 198 Q N 0.242 120.040 119.800 -0.004 0.000 2.077 198 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 198 Q C 2.267 178.271 176.000 0.007 0.000 0.989 198 Q CA 1.623 57.426 55.803 -0.001 0.000 0.853 198 Q CB -0.386 28.346 28.738 -0.010 0.000 0.907 198 Q HN 0.322 nan 8.270 nan 0.000 0.418 199 A N 1.557 124.381 122.820 0.008 0.000 1.883 199 A HA -0.294 4.026 4.320 0.000 0.000 0.217 199 A C 2.070 179.667 177.584 0.022 0.000 1.186 199 A CA 2.005 54.052 52.037 0.017 0.000 0.624 199 A CB -0.549 18.460 19.000 0.015 0.000 0.822 199 A HN 0.203 nan 8.150 nan 0.000 0.444 200 K N 0.297 120.707 120.400 0.018 0.000 2.032 200 K HA -0.079 4.241 4.320 0.000 0.000 0.209 200 K C 1.971 178.581 176.600 0.018 0.000 1.048 200 K CA 2.035 58.334 56.287 0.020 0.000 0.927 200 K CB -0.747 31.762 32.500 0.015 0.000 0.712 200 K HN 0.345 nan 8.250 nan 0.000 0.441 201 A N 0.648 123.475 122.820 0.012 0.000 1.908 201 A HA -0.124 4.196 4.320 0.000 0.000 0.218 201 A C 2.324 179.913 177.584 0.009 0.000 1.181 201 A CA 1.878 53.920 52.037 0.009 0.000 0.627 201 A CB -0.693 18.311 19.000 0.007 0.000 0.818 201 A HN 0.399 nan 8.150 nan 0.000 0.445 202 I N -0.566 120.013 120.570 0.014 0.000 2.315 202 I HA -0.183 3.987 4.170 0.000 0.000 0.248 202 I C 2.281 178.407 176.117 0.015 0.000 1.117 202 I CA 0.924 62.233 61.300 0.015 0.000 1.404 202 I CB -0.247 37.768 38.000 0.026 0.000 1.071 202 I HN 0.154 nan 8.210 nan 0.000 0.419 203 V N 0.757 120.689 119.914 0.029 0.000 2.358 203 V HA -0.271 3.849 4.120 0.000 0.000 0.246 203 V C 2.016 178.125 176.094 0.026 0.000 1.047 203 V CA 1.895 64.221 62.300 0.043 0.000 1.035 203 V CB -0.657 31.199 31.823 0.056 0.000 0.658 203 V HN 0.397 nan 8.190 nan 0.000 0.452 204 D N 0.496 120.906 120.400 0.016 0.000 2.144 204 D HA -0.092 4.548 4.640 0.000 0.000 0.200 204 D C 2.241 178.530 176.300 -0.018 0.000 0.978 204 D CA 1.553 55.556 54.000 0.006 0.000 0.833 204 D CB -0.293 40.511 40.800 0.007 0.000 0.961 204 D HN 0.440 nan 8.370 nan 0.000 0.470 205 A N 1.055 123.860 122.820 -0.024 0.000 1.877 205 A HA -0.146 4.174 4.320 0.000 0.000 0.216 205 A C 2.376 179.900 177.584 -0.099 0.000 1.186 205 A CA 0.941 52.951 52.037 -0.045 0.000 0.620 205 A CB -0.780 18.202 19.000 -0.030 0.000 0.822 205 A HN 0.183 nan 8.150 nan 0.000 0.443 206 I N -0.966 119.533 120.570 -0.118 0.000 2.286 206 I HA -0.123 4.047 4.170 0.000 0.000 0.248 206 I C 1.909 177.808 176.117 -0.364 0.000 1.115 206 I CA 1.136 62.279 61.300 -0.261 0.000 1.392 206 I CB -0.478 37.410 38.000 -0.188 0.000 1.065 206 I HN 0.540 nan 8.210 nan 0.000 0.418 207 G N -0.447 108.256 108.800 -0.161 0.000 2.143 207 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 207 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 207 G C 0.253 175.179 174.900 0.043 0.000 0.991 207 G CA 0.013 45.056 45.100 -0.094 0.000 0.689 207 G HN 0.391 nan 8.290 nan 0.000 0.522 208 W N 0.900 122.215 121.300 0.025 0.000 3.123 208 W HA 0.504 5.164 4.660 -0.000 0.000 0.383 208 W C 1.406 177.941 176.519 0.026 0.000 1.102 208 W CA -0.153 57.205 57.345 0.022 0.000 1.865 208 W CB -0.543 28.932 29.460 0.024 0.000 1.111 208 W HN 1.144 nan 8.180 nan 0.000 0.621 209 G N 1.810 110.741 108.800 0.217 0.000 2.598 209 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 209 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 209 G C -0.028 174.958 174.900 0.144 0.000 1.302 209 G CA -0.325 44.860 45.100 0.142 0.000 0.903 209 G HN 0.246 nan 8.290 nan 0.000 0.575 210 E N 1.104 121.368 120.200 0.107 0.000 2.427 210 E HA 0.258 4.608 4.350 0.000 0.000 0.259 210 E C -0.834 175.827 176.600 0.102 0.000 1.267 210 E CA -0.285 56.178 56.400 0.105 0.000 1.425 210 E CB 0.614 30.361 29.700 0.078 0.000 1.482 210 E HN 0.364 nan 8.360 nan 0.000 0.460 211 D N 1.718 122.193 120.400 0.126 0.000 2.443 211 D HA 0.126 4.766 4.640 0.000 0.000 0.221 211 D C -1.816 174.568 176.300 0.140 0.000 1.097 211 D CA -2.482 51.576 54.000 0.097 0.000 0.865 211 D CB 1.607 42.434 40.800 0.044 0.000 1.034 211 D HN 0.005 nan 8.370 nan 0.000 0.511 212 P HA -0.145 nan 4.420 nan 0.000 0.217 212 P C 0.950 178.416 177.300 0.277 0.000 1.148 212 P CA 1.074 64.285 63.100 0.185 0.000 0.828 212 P CB 0.322 32.108 31.700 0.144 0.000 0.783 213 A N -0.866 122.068 122.820 0.191 0.000 2.066 213 A HA -0.092 4.228 4.320 0.000 0.000 0.218 213 A C 2.113 179.721 177.584 0.040 0.000 1.157 213 A CA 1.208 53.351 52.037 0.176 0.000 0.670 213 A CB -0.582 18.444 19.000 0.042 0.000 0.804 213 A HN 0.120 nan 8.150 nan 0.000 0.453 214 R N -2.249 118.279 120.500 0.046 0.000 2.394 214 R HA 0.309 4.649 4.340 0.000 0.000 0.220 214 R C -0.589 175.914 176.300 0.338 0.000 0.887 214 R CA 0.366 56.418 56.100 -0.081 0.000 1.034 214 R CB 1.161 31.238 30.300 -0.373 0.000 1.179 214 R HN 0.256 nan 8.270 nan 0.000 0.561 215 V N 1.573 121.754 119.914 0.446 0.000 2.733 215 V HA 0.534 4.654 4.120 0.000 0.000 0.306 215 V C -1.619 174.676 176.094 0.334 0.000 1.084 215 V CA -0.810 61.756 62.300 0.443 0.000 0.905 215 V CB 2.078 34.109 31.823 0.347 0.000 1.010 215 V HN 0.030 nan 8.190 nan 0.000 0.424 216 R N 5.527 126.176 120.500 0.247 0.000 2.771 216 R HA 0.648 4.988 4.340 0.000 0.000 0.274 216 R C -1.630 174.712 176.300 0.071 0.000 0.987 216 R CA -0.684 55.465 56.100 0.081 0.000 0.908 216 R CB 2.166 32.392 30.300 -0.122 0.000 1.213 216 R HN 0.731 nan 8.270 nan 0.000 0.468 217 L N 1.087 122.338 121.223 0.048 0.000 2.342 217 L HA 0.493 4.833 4.340 0.000 0.000 0.276 217 L C 0.695 177.587 176.870 0.037 0.000 0.997 217 L CA -0.917 53.951 54.840 0.047 0.000 0.838 217 L CB 2.086 44.173 42.059 0.048 0.000 1.224 217 L HN 0.669 nan 8.230 nan 0.000 0.416 218 G N 1.002 109.825 108.800 0.038 0.000 2.339 218 G HA2 0.498 4.458 3.960 0.000 0.000 0.287 218 G HA3 0.498 4.458 3.960 0.000 0.000 0.287 218 G C -0.461 174.474 174.900 0.059 0.000 1.163 218 G CA -0.007 45.120 45.100 0.045 0.000 0.872 218 G HN 0.443 nan 8.290 nan 0.000 0.464 219 T N -0.638 113.967 114.554 0.086 0.000 2.885 219 T HA 0.432 4.782 4.350 0.000 0.000 0.322 219 T C 1.015 175.822 174.700 0.179 0.000 1.387 219 T CA 0.193 62.348 62.100 0.092 0.000 1.041 219 T CB 1.322 70.221 68.868 0.052 0.000 1.287 219 T HN 0.810 nan 8.240 nan 0.000 0.491 220 S N 0.615 116.412 115.700 0.161 0.000 2.540 220 S HA 0.183 4.653 4.470 0.000 0.000 0.218 220 S C 0.804 175.546 174.600 0.237 0.000 0.977 220 S CA 0.535 58.893 58.200 0.264 0.000 0.918 220 S CB -0.179 63.115 63.200 0.157 0.000 0.806 220 S HN 0.987 nan 8.310 nan 0.000 0.496 221 T N -0.104 114.497 114.554 0.078 0.000 3.466 221 T HA 0.447 4.797 4.350 0.000 0.000 0.297 221 T C -1.764 172.871 174.700 -0.109 0.000 1.640 221 T CA -1.496 60.591 62.100 -0.022 0.000 1.631 221 T CB 1.365 70.229 68.868 -0.006 0.000 0.928 221 T HN 0.002 nan 8.240 nan 0.000 0.688 222 P HA -0.184 nan 4.420 nan 0.000 0.216 222 P C 1.660 178.840 177.300 -0.199 0.000 1.153 222 P CA 1.311 64.254 63.100 -0.263 0.000 0.848 222 P CB 0.284 31.687 31.700 -0.495 0.000 0.787 223 E N 1.436 121.504 120.200 -0.221 0.000 2.171 223 E HA -0.196 4.154 4.350 0.000 0.000 0.197 223 E C 1.918 178.465 176.600 -0.090 0.000 0.997 223 E CA 1.819 58.134 56.400 -0.143 0.000 0.810 223 E CB -1.551 28.074 29.700 -0.126 0.000 0.738 223 E HN 0.224 nan 8.360 nan 0.000 0.467 224 A N 1.866 124.639 122.820 -0.079 0.000 2.125 224 A HA -0.047 4.273 4.320 0.000 0.000 0.219 224 A C 1.929 179.490 177.584 -0.040 0.000 1.156 224 A CA 1.266 53.273 52.037 -0.050 0.000 0.671 224 A CB -0.388 18.588 19.000 -0.040 0.000 0.794 224 A HN 0.372 nan 8.150 nan 0.000 0.459 225 L N -2.443 118.753 121.223 -0.045 0.000 3.154 225 L HA 0.627 4.967 4.340 0.000 0.000 0.266 225 L C -0.498 176.359 176.870 -0.023 0.000 1.300 225 L CA 0.128 54.952 54.840 -0.027 0.000 1.028 225 L CB -0.690 41.357 42.059 -0.019 0.000 1.412 225 L HN 0.276 nan 8.230 nan 0.000 0.564 226 L N 0.000 121.205 121.223 -0.030 0.000 2.949 226 L HA 0.000 4.340 4.340 0.000 0.000 0.249 226 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 226 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502