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 1y7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 3.312 124.553 121.223 0.031 0.000 2.319 2 L HA 0.603 4.941 4.340 -0.002 0.000 0.280 2 L C 0.958 177.844 176.870 0.026 0.000 1.099 2 L CA 0.077 54.942 54.840 0.042 0.000 0.828 2 L CB 1.683 43.786 42.059 0.074 0.000 1.150 2 L HN 1.010 nan 8.230 nan 0.000 0.442 3 S N 2.951 118.663 115.700 0.019 0.000 2.652 3 S HA 0.391 4.860 4.470 -0.002 0.000 0.270 3 S C -1.910 172.694 174.600 0.007 0.000 1.243 3 S CA -1.259 56.947 58.200 0.010 0.000 0.999 3 S CB 1.458 64.661 63.200 0.006 0.000 0.973 3 S HN 0.365 nan 8.310 nan 0.000 0.544 4 P HA -0.128 nan 4.420 nan 0.000 0.215 4 P C 1.682 178.980 177.300 -0.004 0.000 1.157 4 P CA 2.229 65.328 63.100 -0.000 0.000 0.874 4 P CB -0.342 31.357 31.700 -0.001 0.000 0.790 5 A N 0.040 122.858 122.820 -0.003 0.000 1.873 5 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 5 A C 2.119 179.699 177.584 -0.007 0.000 1.193 5 A CA 2.471 54.505 52.037 -0.006 0.000 0.629 5 A CB -1.657 17.340 19.000 -0.006 0.000 0.826 5 A HN 0.118 nan 8.150 nan 0.000 0.447 6 D N -0.457 119.942 120.400 -0.001 0.000 2.116 6 D HA -0.166 4.473 4.640 -0.002 0.000 0.193 6 D C 1.961 178.251 176.300 -0.016 0.000 0.998 6 D CA 1.769 55.771 54.000 0.003 0.000 0.836 6 D CB -0.289 40.526 40.800 0.025 0.000 0.951 6 D HN 0.500 nan 8.370 nan 0.000 0.449 7 K N -0.118 120.273 120.400 -0.015 0.000 2.032 7 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 7 K C 2.234 178.806 176.600 -0.047 0.000 1.048 7 K CA 1.466 57.732 56.287 -0.036 0.000 0.927 7 K CB -0.262 32.228 32.500 -0.017 0.000 0.712 7 K HN 0.038 nan 8.250 nan 0.000 0.441 8 T N 0.756 115.294 114.554 -0.027 0.000 2.746 8 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 8 T C 1.443 176.130 174.700 -0.023 0.000 1.039 8 T CA 1.699 63.786 62.100 -0.022 0.000 1.142 8 T CB -0.437 68.423 68.868 -0.013 0.000 0.866 8 T HN 0.339 nan 8.240 nan 0.000 0.444 9 N N 0.425 119.110 118.700 -0.024 0.000 2.069 9 N HA -0.095 4.644 4.740 -0.002 0.000 0.191 9 N C 1.878 177.375 175.510 -0.023 0.000 1.031 9 N CA 1.015 54.054 53.050 -0.018 0.000 0.852 9 N CB -0.263 38.215 38.487 -0.015 0.000 1.018 9 N HN 0.111 nan 8.380 nan 0.000 0.423 10 V N 1.724 121.593 119.914 -0.075 0.000 2.343 10 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 10 V C 2.122 178.161 176.094 -0.091 0.000 1.051 10 V CA 1.561 63.763 62.300 -0.162 0.000 1.036 10 V CB -0.370 31.188 31.823 -0.443 0.000 0.654 10 V HN 0.280 nan 8.190 nan 0.000 0.451 11 K N -0.040 120.315 120.400 -0.076 0.000 2.097 11 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 11 K C 2.265 178.891 176.600 0.044 0.000 1.049 11 K CA 1.446 57.724 56.287 -0.014 0.000 0.933 11 K CB -0.324 32.158 32.500 -0.030 0.000 0.717 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 A N 1.506 124.342 122.820 0.026 0.000 1.854 12 A HA -0.039 4.280 4.320 -0.002 0.000 0.214 12 A C 2.389 180.007 177.584 0.056 0.000 1.192 12 A CA 1.681 53.738 52.037 0.034 0.000 0.611 12 A CB -0.637 18.374 19.000 0.019 0.000 0.832 12 A HN 0.300 nan 8.150 nan 0.000 0.442 13 A N -1.693 121.172 122.820 0.075 0.000 1.898 13 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 13 A C 2.130 179.784 177.584 0.116 0.000 1.181 13 A CA 1.324 53.424 52.037 0.105 0.000 0.620 13 A CB -0.852 18.233 19.000 0.141 0.000 0.819 13 A HN 0.818 nan 8.150 nan 0.000 0.442 14 W N 0.890 122.181 121.300 -0.015 0.000 2.402 14 W HA -0.107 4.552 4.660 -0.001 0.000 0.286 14 W C 2.068 178.587 176.519 -0.001 0.000 1.221 14 W CA 1.392 58.731 57.345 -0.010 0.000 1.257 14 W CB -0.473 28.945 29.460 -0.069 0.000 1.120 14 W HN 0.396 nan 8.180 nan 0.000 0.551 15 G N 1.213 110.078 108.800 0.109 0.000 2.476 15 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.218 15 G C 1.584 176.466 174.900 -0.030 0.000 1.164 15 G CA 0.999 46.125 45.100 0.043 0.000 0.768 15 G HN 0.054 nan 8.290 nan 0.000 0.560 16 K N 0.355 120.736 120.400 -0.030 0.000 2.148 16 K HA 0.038 4.357 4.320 -0.002 0.000 0.204 16 K C 2.622 179.173 176.600 -0.081 0.000 1.050 16 K CA 0.498 56.767 56.287 -0.031 0.000 0.942 16 K CB -0.889 31.616 32.500 0.007 0.000 0.724 16 K HN 0.299 nan 8.250 nan 0.000 0.446 17 V N 0.707 120.491 119.914 -0.217 0.000 2.287 17 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 17 V C 1.852 177.749 176.094 -0.328 0.000 1.053 17 V CA 1.912 63.988 62.300 -0.374 0.000 1.027 17 V CB -1.289 29.994 31.823 -0.900 0.000 0.646 17 V HN 0.592 nan 8.190 nan 0.000 0.447 18 G N 0.052 108.680 108.800 -0.287 0.000 2.651 18 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.315 18 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.315 18 G C 1.011 175.762 174.900 -0.250 0.000 1.258 18 G CA 0.685 45.674 45.100 -0.184 0.000 1.002 18 G HN 1.294 nan 8.290 nan 0.000 0.551 19 A N -0.693 121.961 122.820 -0.276 0.000 2.239 19 A HA 0.241 4.560 4.320 -0.002 0.000 0.209 19 A C 1.611 178.846 177.584 -0.581 0.000 1.171 19 A CA 1.775 53.589 52.037 -0.371 0.000 0.768 19 A CB -0.455 18.322 19.000 -0.371 0.000 0.790 19 A HN 0.700 nan 8.150 nan 0.000 0.478 20 H N -1.433 117.327 119.070 -0.516 0.000 2.622 20 H HA 0.271 4.826 4.556 -0.002 0.000 0.269 20 H C 2.290 177.040 175.328 -0.962 0.000 0.977 20 H CA 0.585 56.136 56.048 -0.829 0.000 1.179 20 H CB 0.053 29.002 29.762 -1.355 0.000 1.458 20 H HN 0.539 nan 8.280 nan 0.000 0.531 21 A N 1.408 123.878 122.820 -0.584 0.000 1.915 21 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 21 A C 2.728 180.218 177.584 -0.157 0.000 1.198 21 A CA 2.031 53.844 52.037 -0.373 0.000 0.647 21 A CB -1.299 17.609 19.000 -0.153 0.000 0.825 21 A HN 0.467 nan 8.150 nan 0.000 0.456 22 G N -0.237 108.483 108.800 -0.135 0.000 2.491 22 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.218 22 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.218 22 G C 1.510 176.388 174.900 -0.037 0.000 1.180 22 G CA 1.387 46.452 45.100 -0.058 0.000 0.774 22 G HN 0.819 nan 8.290 nan 0.000 0.562 23 E N -0.383 119.769 120.200 -0.079 0.000 2.110 23 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 23 E C 2.125 178.797 176.600 0.119 0.000 0.988 23 E CA 0.843 57.248 56.400 0.008 0.000 0.804 23 E CB -0.557 29.154 29.700 0.017 0.000 0.745 23 E HN 0.730 nan 8.360 nan 0.000 0.458 24 Y N 0.261 120.490 120.300 -0.118 0.000 2.373 24 Y HA -0.010 4.539 4.550 -0.002 0.000 0.293 24 Y C 2.599 178.470 175.900 -0.049 0.000 1.129 24 Y CA 0.019 58.030 58.100 -0.147 0.000 1.226 24 Y CB -0.023 38.289 38.460 -0.247 0.000 1.000 24 Y HN 0.244 nan 8.280 nan 0.000 0.549 25 G N 0.164 109.042 108.800 0.129 0.000 2.394 25 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.215 25 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.215 25 G C 1.847 176.781 174.900 0.056 0.000 1.165 25 G CA 0.795 45.954 45.100 0.098 0.000 0.784 25 G HN 0.407 nan 8.290 nan 0.000 0.535 26 A N 0.725 123.576 122.820 0.053 0.000 1.902 26 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 26 A C 2.146 179.744 177.584 0.023 0.000 1.181 26 A CA 2.010 54.072 52.037 0.041 0.000 0.623 26 A CB -0.436 18.585 19.000 0.035 0.000 0.818 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N -0.091 120.134 120.200 0.042 0.000 2.106 27 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 27 E C 2.083 178.680 176.600 -0.006 0.000 0.984 27 E CA 0.913 57.333 56.400 0.034 0.000 0.806 27 E CB -0.242 29.502 29.700 0.073 0.000 0.750 27 E HN 0.520 nan 8.360 nan 0.000 0.458 28 A N 1.064 123.878 122.820 -0.009 0.000 1.933 28 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 28 A C 2.167 179.678 177.584 -0.121 0.000 1.175 28 A CA 0.998 53.010 52.037 -0.043 0.000 0.628 28 A CB -0.538 18.458 19.000 -0.007 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 L N -1.070 120.053 121.223 -0.167 0.000 2.005 29 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 29 L C 2.657 179.197 176.870 -0.550 0.000 1.072 29 L CA 1.885 56.461 54.840 -0.440 0.000 0.744 29 L CB -0.583 41.285 42.059 -0.319 0.000 0.895 29 L HN 0.536 nan 8.230 nan 0.000 0.433 30 E N 0.278 120.371 120.200 -0.179 0.000 2.058 30 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 30 E C 2.373 178.970 176.600 -0.005 0.000 0.997 30 E CA 1.304 57.713 56.400 0.015 0.000 0.801 30 E CB 0.076 29.819 29.700 0.072 0.000 0.746 30 E HN 0.289 nan 8.360 nan 0.000 0.450 31 R N -0.085 120.389 120.500 -0.043 0.000 2.096 31 R HA -0.178 4.161 4.340 -0.002 0.000 0.240 31 R C 2.558 178.856 176.300 -0.003 0.000 1.139 31 R CA 1.895 57.980 56.100 -0.024 0.000 0.952 31 R CB -0.369 29.909 30.300 -0.036 0.000 0.854 31 R HN 0.364 nan 8.270 nan 0.000 0.436 32 M N -0.070 119.503 119.600 -0.045 0.000 2.175 32 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 32 M C 1.324 177.702 176.300 0.131 0.000 1.063 32 M CA 1.666 57.013 55.300 0.077 0.000 1.119 32 M CB 0.028 32.565 32.600 -0.105 0.000 1.377 32 M HN 0.014 nan 8.290 nan 0.000 0.415 33 F N 0.673 120.680 119.950 0.095 0.000 2.186 33 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 33 F C 2.112 177.941 175.800 0.049 0.000 1.090 33 F CA 1.084 59.123 58.000 0.065 0.000 1.307 33 F CB -1.088 37.919 39.000 0.013 0.000 1.019 33 F HN 0.137 nan 8.300 nan 0.000 0.489 34 L N -1.170 120.164 121.223 0.185 0.000 2.072 34 L HA -0.142 4.197 4.340 -0.002 0.000 0.205 34 L C 2.265 179.117 176.870 -0.031 0.000 1.079 34 L CA 1.378 56.262 54.840 0.072 0.000 0.752 34 L CB -0.737 41.350 42.059 0.047 0.000 0.906 34 L HN 0.062 nan 8.230 nan 0.000 0.436 35 S N -0.904 114.711 115.700 -0.142 0.000 2.458 35 S HA 0.083 4.552 4.470 -0.002 0.000 0.223 35 S C 0.278 174.486 174.600 -0.653 0.000 1.019 35 S CA 0.470 58.381 58.200 -0.481 0.000 0.937 35 S CB 0.108 62.852 63.200 -0.761 0.000 0.788 35 S HN 0.219 nan 8.310 nan 0.000 0.511 36 F N 0.485 120.494 119.950 0.097 0.000 2.769 36 F HA 0.411 4.937 4.527 -0.001 0.000 0.358 36 F C -2.581 173.309 175.800 0.150 0.000 1.285 36 F CA -2.161 55.902 58.000 0.106 0.000 1.199 36 F CB 1.081 40.139 39.000 0.096 0.000 1.558 36 F HN -0.109 nan 8.300 nan 0.000 0.583 37 P HA -0.147 nan 4.420 nan 0.000 0.223 37 P C 1.766 179.188 177.300 0.203 0.000 1.144 37 P CA 1.479 64.701 63.100 0.202 0.000 0.783 37 P CB 0.008 31.778 31.700 0.117 0.000 0.771 38 T N -4.336 110.349 114.554 0.218 0.000 2.962 38 T HA -0.122 4.227 4.350 -0.002 0.000 0.270 38 T C 1.683 176.531 174.700 0.246 0.000 1.088 38 T CA 1.676 63.886 62.100 0.183 0.000 1.127 38 T CB -1.596 67.368 68.868 0.161 0.000 0.883 38 T HN 0.198 nan 8.240 nan 0.000 0.493 39 T N -0.372 114.391 114.554 0.348 0.000 3.035 39 T HA 0.110 4.459 4.350 -0.002 0.000 0.268 39 T C 1.816 176.870 174.700 0.590 0.000 1.109 39 T CA 0.488 62.878 62.100 0.484 0.000 1.119 39 T CB -0.415 68.703 68.868 0.415 0.000 0.900 39 T HN 0.399 nan 8.240 nan 0.000 0.503 40 K N 1.255 121.884 120.400 0.382 0.000 2.283 40 K HA -0.058 4.261 4.320 -0.002 0.000 0.202 40 K C 2.592 179.258 176.600 0.109 0.000 1.048 40 K CA 1.517 57.894 56.287 0.149 0.000 0.948 40 K CB -0.392 32.095 32.500 -0.022 0.000 0.742 40 K HN 0.683 nan 8.250 nan 0.000 0.458 41 T N -1.823 112.761 114.554 0.050 0.000 2.977 41 T HA -0.162 4.187 4.350 -0.002 0.000 0.271 41 T C 1.447 175.972 174.700 -0.292 0.000 1.105 41 T CA 0.966 62.973 62.100 -0.155 0.000 1.116 41 T CB -0.292 68.416 68.868 -0.265 0.000 0.878 41 T HN 0.183 nan 8.240 nan 0.000 0.509 42 Y N -0.056 120.241 120.300 -0.006 0.000 2.482 42 Y HA 0.425 4.974 4.550 -0.001 0.000 0.270 42 Y C 0.425 176.036 175.900 -0.482 0.000 1.152 42 Y CA -0.828 57.121 58.100 -0.252 0.000 1.292 42 Y CB 0.154 38.395 38.460 -0.366 0.000 1.070 42 Y HN 0.255 nan 8.280 nan 0.000 0.528 43 F N -0.098 119.823 119.950 -0.048 0.000 2.688 43 F HA 0.345 4.871 4.527 -0.002 0.000 0.376 43 F C -1.841 173.886 175.800 -0.122 0.000 1.428 43 F CA -2.216 55.611 58.000 -0.288 0.000 1.156 43 F CB 0.539 39.081 39.000 -0.763 0.000 1.141 43 F HN -0.127 nan 8.300 nan 0.000 0.521 44 P HA -0.194 nan 4.420 nan 0.000 0.220 44 P C 1.278 178.710 177.300 0.221 0.000 1.148 44 P CA 1.657 64.847 63.100 0.150 0.000 0.803 44 P CB -0.156 31.594 31.700 0.084 0.000 0.782 45 H N -2.901 116.243 119.070 0.124 0.000 2.547 45 H HA 0.165 4.720 4.556 -0.002 0.000 0.266 45 H C 0.195 175.730 175.328 0.346 0.000 0.988 45 H CA -0.487 55.679 56.048 0.195 0.000 1.147 45 H CB -0.956 28.918 29.762 0.186 0.000 1.365 45 H HN 0.022 nan 8.280 nan 0.000 0.589 46 F N 2.047 121.829 119.950 -0.280 0.000 2.399 46 F HA 0.228 4.754 4.527 -0.002 0.000 0.328 46 F C 0.366 176.085 175.800 -0.135 0.000 1.084 46 F CA -1.764 56.095 58.000 -0.236 0.000 1.053 46 F CB 1.316 40.159 39.000 -0.262 0.000 1.209 46 F HN -0.007 nan 8.300 nan 0.000 0.502 47 D N 2.885 123.284 120.400 -0.001 0.000 2.365 47 D HA 0.206 4.845 4.640 -0.002 0.000 0.237 47 D C 0.172 176.468 176.300 -0.007 0.000 1.190 47 D CA 0.114 54.100 54.000 -0.022 0.000 0.867 47 D CB 0.335 41.100 40.800 -0.058 0.000 1.050 47 D HN 0.476 nan 8.370 nan 0.000 0.491 48 L N 2.712 123.923 121.223 -0.021 0.000 2.653 48 L HA 0.119 4.458 4.340 -0.002 0.000 0.231 48 L C 0.923 177.802 176.870 0.015 0.000 1.153 48 L CA -0.336 54.474 54.840 -0.050 0.000 0.933 48 L CB -0.476 41.435 42.059 -0.246 0.000 1.175 48 L HN 0.341 nan 8.230 nan 0.000 0.473 49 S N -1.756 113.957 115.700 0.021 0.000 2.572 49 S HA 0.007 4.476 4.470 -0.002 0.000 0.279 49 S C 0.109 174.755 174.600 0.077 0.000 1.341 49 S CA -0.466 57.767 58.200 0.054 0.000 1.043 49 S CB 0.452 63.676 63.200 0.040 0.000 0.887 49 S HN 0.362 nan 8.310 nan 0.000 0.516 50 H N 1.648 120.736 119.070 0.030 0.000 3.187 50 H HA 0.324 4.879 4.556 -0.002 0.000 0.286 50 H C 1.588 176.932 175.328 0.027 0.000 0.944 50 H CA 1.669 57.738 56.048 0.035 0.000 1.429 50 H CB -0.617 29.161 29.762 0.027 0.000 1.483 50 H HN 1.277 nan 8.280 nan 0.000 0.555 51 G N 3.440 112.004 108.800 -0.393 0.000 2.137 51 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.237 51 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.237 51 G C 0.385 175.224 174.900 -0.103 0.000 1.002 51 G CA 0.363 45.303 45.100 -0.266 0.000 0.702 51 G HN 0.904 nan 8.290 nan 0.000 0.515 52 S N -0.194 115.465 115.700 -0.068 0.000 2.549 52 S HA 0.550 5.019 4.470 -0.002 0.000 0.286 52 S C 1.841 176.402 174.600 -0.065 0.000 1.314 52 S CA 0.725 58.893 58.200 -0.052 0.000 1.062 52 S CB 1.020 64.198 63.200 -0.038 0.000 0.865 52 S HN 1.663 nan 8.310 nan 0.000 0.498 53 A N 4.092 126.866 122.820 -0.077 0.000 2.014 53 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 53 A C 2.137 179.656 177.584 -0.108 0.000 1.163 53 A CA 1.279 53.272 52.037 -0.074 0.000 0.652 53 A CB -0.624 18.338 19.000 -0.063 0.000 0.808 53 A HN 0.938 nan 8.150 nan 0.000 0.449 54 Q N -0.512 119.165 119.800 -0.206 0.000 2.084 54 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 54 Q C 2.029 177.885 176.000 -0.241 0.000 0.978 54 Q CA 1.749 57.294 55.803 -0.429 0.000 0.844 54 Q CB -0.181 28.016 28.738 -0.902 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.426 55 V N 0.950 120.829 119.914 -0.059 0.000 2.358 55 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 55 V C 2.144 178.313 176.094 0.126 0.000 1.047 55 V CA 1.439 63.833 62.300 0.156 0.000 1.035 55 V CB -0.447 31.477 31.823 0.169 0.000 0.658 55 V HN 0.249 nan 8.190 nan 0.000 0.452 56 K N 0.782 121.207 120.400 0.041 0.000 2.009 56 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 56 K C 2.287 178.916 176.600 0.048 0.000 1.049 56 K CA 1.770 58.073 56.287 0.026 0.000 0.929 56 K CB -1.148 31.347 32.500 -0.009 0.000 0.714 56 K HN 0.533 nan 8.250 nan 0.000 0.440 57 G N 0.230 109.057 108.800 0.045 0.000 2.418 57 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 57 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 57 G C 1.552 176.539 174.900 0.145 0.000 1.158 57 G CA 1.293 46.433 45.100 0.066 0.000 0.771 57 G HN 0.400 nan 8.290 nan 0.000 0.545 58 H N 0.532 119.683 119.070 0.134 0.000 2.363 58 H HA 0.066 4.621 4.556 -0.002 0.000 0.301 58 H C 2.731 178.164 175.328 0.174 0.000 1.074 58 H CA 1.671 57.864 56.048 0.242 0.000 1.354 58 H CB -0.515 29.531 29.762 0.473 0.000 1.397 58 H HN 0.226 nan 8.280 nan 0.000 0.516 59 G N 0.544 109.401 108.800 0.094 0.000 2.450 59 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 59 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 59 G C 1.711 176.614 174.900 0.005 0.000 1.130 59 G CA 0.764 45.880 45.100 0.026 0.000 0.760 59 G HN 0.373 nan 8.290 nan 0.000 0.557 60 K N 0.650 121.058 120.400 0.014 0.000 2.057 60 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 60 K C 2.482 179.093 176.600 0.018 0.000 1.050 60 K CA 0.985 57.284 56.287 0.019 0.000 0.935 60 K CB -0.174 32.338 32.500 0.019 0.000 0.715 60 K HN 0.192 nan 8.250 nan 0.000 0.439 61 K N 0.452 120.846 120.400 -0.010 0.000 2.063 61 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 61 K C 2.122 178.707 176.600 -0.025 0.000 1.048 61 K CA 1.377 57.659 56.287 -0.010 0.000 0.928 61 K CB -0.220 32.274 32.500 -0.010 0.000 0.713 61 K HN 0.020 nan 8.250 nan 0.000 0.442 62 V N 1.569 121.423 119.914 -0.099 0.000 2.358 62 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 62 V C 2.496 178.626 176.094 0.061 0.000 1.047 62 V CA 1.952 64.228 62.300 -0.040 0.000 1.035 62 V CB -0.720 31.051 31.823 -0.088 0.000 0.658 62 V HN 0.334 nan 8.190 nan 0.000 0.452 63 A N -0.077 122.808 122.820 0.108 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 63 A C 1.965 179.691 177.584 0.236 0.000 1.181 63 A CA 1.975 54.166 52.037 0.256 0.000 0.623 63 A CB -0.645 18.495 19.000 0.234 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.114 120.596 120.400 0.137 0.000 2.149 64 D HA -0.069 4.570 4.640 -0.002 0.000 0.198 64 D C 2.163 178.512 176.300 0.080 0.000 0.990 64 D CA 1.524 55.592 54.000 0.112 0.000 0.839 64 D CB -0.338 40.509 40.800 0.078 0.000 0.948 64 D HN 0.439 nan 8.370 nan 0.000 0.460 65 A N 0.269 123.123 122.820 0.057 0.000 1.929 65 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 65 A C 2.346 179.917 177.584 -0.023 0.000 1.176 65 A CA 0.666 52.720 52.037 0.029 0.000 0.628 65 A CB -0.589 18.432 19.000 0.036 0.000 0.816 65 A HN 0.191 nan 8.150 nan 0.000 0.444 66 L N -0.756 120.427 121.223 -0.066 0.000 2.027 66 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 66 L C 2.774 179.392 176.870 -0.420 0.000 1.074 66 L CA 1.785 56.475 54.840 -0.250 0.000 0.745 66 L CB -1.025 40.818 42.059 -0.360 0.000 0.898 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 T N -0.600 113.791 114.554 -0.272 0.000 2.720 67 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 67 T C 1.676 176.335 174.700 -0.067 0.000 1.037 67 T CA 1.854 63.877 62.100 -0.129 0.000 1.144 67 T CB -0.339 68.707 68.868 0.298 0.000 0.864 67 T HN 0.277 nan 8.240 nan 0.000 0.444 68 N N 1.097 119.800 118.700 0.005 0.000 2.188 68 N HA -0.006 4.733 4.740 -0.002 0.000 0.184 68 N C 1.868 177.441 175.510 0.105 0.000 1.018 68 N CA 1.265 54.366 53.050 0.084 0.000 0.858 68 N CB -0.360 38.188 38.487 0.101 0.000 0.989 68 N HN 0.365 nan 8.380 nan 0.000 0.426 69 A N -0.297 122.545 122.820 0.038 0.000 1.930 69 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 69 A C 2.309 179.960 177.584 0.112 0.000 1.175 69 A CA 1.292 53.384 52.037 0.091 0.000 0.627 69 A CB -0.667 18.363 19.000 0.050 0.000 0.815 69 A HN 0.170 nan 8.150 nan 0.000 0.443 70 V N -0.144 119.752 119.914 -0.030 0.000 2.358 70 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 70 V C 3.018 179.044 176.094 -0.113 0.000 1.047 70 V CA 1.761 63.962 62.300 -0.165 0.000 1.035 70 V CB -1.191 30.390 31.823 -0.404 0.000 0.658 70 V HN 0.587 nan 8.190 nan 0.000 0.452 71 A N -1.180 121.567 122.820 -0.121 0.000 1.972 71 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 71 A C 1.689 179.005 177.584 -0.448 0.000 1.169 71 A CA 1.479 53.368 52.037 -0.246 0.000 0.635 71 A CB -0.483 18.370 19.000 -0.244 0.000 0.810 71 A HN 0.710 nan 8.150 nan 0.000 0.446 72 H N -1.443 117.628 119.070 0.002 0.000 2.481 72 H HA 0.210 4.765 4.556 -0.002 0.000 0.273 72 H C 1.329 176.669 175.328 0.020 0.000 1.145 72 H CA 0.097 56.151 56.048 0.009 0.000 0.964 72 H CB 0.213 29.980 29.762 0.008 0.000 1.722 72 H HN 0.216 nan 8.280 nan 0.000 0.573 73 V N 0.798 120.752 119.914 0.066 0.000 2.527 73 V HA -0.237 3.882 4.120 -0.002 0.000 0.255 73 V C 1.268 177.406 176.094 0.073 0.000 1.081 73 V CA 2.110 64.457 62.300 0.078 0.000 1.092 73 V CB 0.038 31.875 31.823 0.022 0.000 0.673 73 V HN 0.470 nan 8.190 nan 0.000 0.470 74 D N -0.989 119.449 120.400 0.064 0.000 2.339 74 D HA 0.051 4.690 4.640 -0.002 0.000 0.217 74 D C 0.408 176.744 176.300 0.059 0.000 1.050 74 D CA 0.567 54.599 54.000 0.052 0.000 0.856 74 D CB 0.449 41.272 40.800 0.038 0.000 0.922 74 D HN 0.539 nan 8.370 nan 0.000 0.518 75 D N -0.165 120.284 120.400 0.082 0.000 3.007 75 D HA 0.124 4.763 4.640 -0.002 0.000 0.363 75 D C 1.480 177.803 176.300 0.039 0.000 1.474 75 D CA -0.077 53.956 54.000 0.054 0.000 0.767 75 D CB 0.134 40.968 40.800 0.058 0.000 1.227 75 D HN -0.187 nan 8.370 nan 0.000 0.471 76 M N 0.018 119.644 119.600 0.043 0.000 2.108 76 M HA -0.048 4.431 4.480 -0.002 0.000 0.261 76 M C -0.813 175.475 176.300 -0.020 0.000 1.066 76 M CA 1.783 57.095 55.300 0.019 0.000 1.107 76 M CB -1.221 31.387 32.600 0.013 0.000 1.356 76 M HN 0.109 nan 8.290 nan 0.000 0.406 77 P HA -0.131 nan 4.420 nan 0.000 0.216 77 P C 0.808 178.089 177.300 -0.032 0.000 1.153 77 P CA 1.284 64.364 63.100 -0.034 0.000 0.858 77 P CB -0.195 31.488 31.700 -0.029 0.000 0.789 78 N N -0.691 117.989 118.700 -0.034 0.000 2.220 78 N HA -0.017 4.722 4.740 -0.002 0.000 0.182 78 N C 1.781 177.246 175.510 -0.076 0.000 1.023 78 N CA 1.289 54.311 53.050 -0.047 0.000 0.856 78 N CB -0.929 37.531 38.487 -0.046 0.000 0.997 78 N HN 0.022 nan 8.380 nan 0.000 0.429 79 A N 1.146 123.906 122.820 -0.101 0.000 2.024 79 A HA -0.031 4.288 4.320 -0.002 0.000 0.220 79 A C 1.962 179.506 177.584 -0.067 0.000 1.164 79 A CA 1.031 52.978 52.037 -0.149 0.000 0.643 79 A CB -0.455 18.451 19.000 -0.157 0.000 0.806 79 A HN 0.232 nan 8.150 nan 0.000 0.451 80 L N -1.398 119.800 121.223 -0.041 0.000 2.728 80 L HA 0.122 4.461 4.340 -0.002 0.000 0.238 80 L C 2.166 179.030 176.870 -0.010 0.000 1.143 80 L CA 0.135 54.961 54.840 -0.023 0.000 0.937 80 L CB 0.010 42.046 42.059 -0.038 0.000 1.225 80 L HN 0.261 nan 8.230 nan 0.000 0.507 81 S N 1.140 116.832 115.700 -0.014 0.000 2.393 81 S HA -0.340 4.129 4.470 -0.002 0.000 0.234 81 S C 2.212 176.827 174.600 0.024 0.000 1.064 81 S CA 2.115 60.315 58.200 0.001 0.000 1.088 81 S CB -0.023 63.175 63.200 -0.003 0.000 0.939 81 S HN 0.588 nan 8.310 nan 0.000 0.448 82 A N 0.166 123.003 122.820 0.029 0.000 1.933 82 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 82 A C 2.070 179.701 177.584 0.078 0.000 1.175 82 A CA 1.379 53.446 52.037 0.049 0.000 0.628 82 A CB -0.562 18.462 19.000 0.040 0.000 0.814 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 L N -0.774 120.505 121.223 0.092 0.000 2.156 83 L HA 0.001 4.340 4.340 -0.002 0.000 0.208 83 L C 2.657 179.668 176.870 0.236 0.000 1.095 83 L CA 1.930 56.879 54.840 0.182 0.000 0.770 83 L CB -0.455 41.691 42.059 0.145 0.000 0.914 83 L HN 0.353 nan 8.230 nan 0.000 0.439 84 S N -1.025 114.737 115.700 0.104 0.000 2.368 84 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 84 S C 1.701 176.320 174.600 0.031 0.000 1.029 84 S CA 1.400 59.635 58.200 0.058 0.000 0.988 84 S CB -0.219 62.982 63.200 0.001 0.000 0.838 84 S HN 0.492 nan 8.310 nan 0.000 0.462 85 D N 0.923 121.336 120.400 0.022 0.000 2.097 85 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 85 D C 1.982 178.259 176.300 -0.038 0.000 0.984 85 D CA 0.876 54.868 54.000 -0.012 0.000 0.826 85 D CB -0.477 40.398 40.800 0.125 0.000 0.973 85 D HN 0.340 nan 8.370 nan 0.000 0.460 86 L N 0.613 121.860 121.223 0.041 0.000 2.012 86 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 86 L C 2.137 178.954 176.870 -0.090 0.000 1.073 86 L CA 1.944 56.782 54.840 -0.004 0.000 0.748 86 L CB -0.466 41.597 42.059 0.006 0.000 0.891 86 L HN 0.048 nan 8.230 nan 0.000 0.431 87 H N -0.905 118.161 119.070 -0.007 0.000 2.357 87 H HA 0.032 4.587 4.556 -0.001 0.000 0.301 87 H C 2.160 177.358 175.328 -0.215 0.000 1.082 87 H CA 1.456 57.529 56.048 0.042 0.000 1.342 87 H CB -0.301 29.617 29.762 0.260 0.000 1.389 87 H HN 0.515 nan 8.280 nan 0.000 0.511 88 A N -0.034 122.616 122.820 -0.283 0.000 1.898 88 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 88 A C 1.550 178.741 177.584 -0.656 0.000 1.181 88 A CA 1.771 53.336 52.037 -0.787 0.000 0.620 88 A CB -0.428 18.143 19.000 -0.714 0.000 0.819 88 A HN 0.569 nan 8.150 nan 0.000 0.442 89 H N -2.254 116.713 119.070 -0.171 0.000 2.557 89 H HA 0.195 4.750 4.556 -0.002 0.000 0.281 89 H C 2.019 177.281 175.328 -0.112 0.000 0.990 89 H CA 1.007 56.979 56.048 -0.127 0.000 1.278 89 H CB 0.436 30.154 29.762 -0.073 0.000 1.451 89 H HN 0.423 nan 8.280 nan 0.000 0.516 90 K N 0.921 121.311 120.400 -0.017 0.000 2.267 90 K HA 0.085 4.404 4.320 -0.002 0.000 0.213 90 K C 1.751 178.302 176.600 -0.082 0.000 1.060 90 K CA 0.204 56.466 56.287 -0.043 0.000 0.935 90 K CB 0.218 32.693 32.500 -0.042 0.000 1.096 90 K HN 0.083 nan 8.250 nan 0.000 0.468 91 L N 1.030 122.177 121.223 -0.126 0.000 2.017 91 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 91 L C 0.707 177.552 176.870 -0.040 0.000 1.073 91 L CA 1.001 55.768 54.840 -0.122 0.000 0.745 91 L CB -0.491 41.418 42.059 -0.250 0.000 0.894 91 L HN 0.297 nan 8.230 nan 0.000 0.432 92 R N -0.361 120.088 120.500 -0.085 0.000 3.322 92 R HA -0.143 4.196 4.340 -0.002 0.000 0.253 92 R C -0.619 175.769 176.300 0.147 0.000 0.987 92 R CA -0.166 55.883 56.100 -0.086 0.000 0.666 92 R CB -1.882 28.371 30.300 -0.078 0.000 1.072 92 R HN 0.087 nan 8.270 nan 0.000 0.447 93 V N 1.241 121.266 119.914 0.185 0.000 2.529 93 V HA -0.035 4.084 4.120 -0.002 0.000 0.292 93 V C 1.217 177.503 176.094 0.320 0.000 1.028 93 V CA 0.042 62.315 62.300 -0.045 0.000 1.074 93 V CB 1.029 32.715 31.823 -0.230 0.000 0.958 93 V HN 0.249 nan 8.190 nan 0.000 0.481 94 D N 6.666 127.211 120.400 0.243 0.000 2.455 94 D HA 0.035 4.674 4.640 -0.002 0.000 0.241 94 D C -1.524 174.915 176.300 0.231 0.000 1.138 94 D CA -1.217 52.950 54.000 0.278 0.000 0.877 94 D CB 1.865 42.813 40.800 0.248 0.000 1.187 94 D HN 0.252 nan 8.370 nan 0.000 0.451 95 P HA -0.201 nan 4.420 nan 0.000 0.217 95 P C 1.549 178.934 177.300 0.141 0.000 1.151 95 P CA 1.282 64.388 63.100 0.010 0.000 0.849 95 P CB 0.011 31.611 31.700 -0.166 0.000 0.787 96 V N -2.218 117.748 119.914 0.087 0.000 2.568 96 V HA -0.263 3.856 4.120 -0.002 0.000 0.253 96 V C 1.495 177.606 176.094 0.029 0.000 1.072 96 V CA 2.236 64.564 62.300 0.047 0.000 1.084 96 V CB -1.941 29.899 31.823 0.029 0.000 0.676 96 V HN 0.040 nan 8.190 nan 0.000 0.469 97 N N 0.240 118.959 118.700 0.032 0.000 2.453 97 N HA 0.058 4.797 4.740 -0.002 0.000 0.183 97 N C 1.348 176.731 175.510 -0.212 0.000 1.041 97 N CA 1.445 54.427 53.050 -0.114 0.000 0.900 97 N CB -0.456 37.926 38.487 -0.175 0.000 0.961 97 N HN 0.596 nan 8.380 nan 0.000 0.443 98 F N 1.384 121.256 119.950 -0.129 0.000 2.146 98 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 98 F C 2.281 178.013 175.800 -0.114 0.000 1.096 98 F CA 0.933 58.855 58.000 -0.131 0.000 1.275 98 F CB -0.180 38.719 39.000 -0.169 0.000 1.008 98 F HN 0.040 nan 8.300 nan 0.000 0.480 99 K N 1.026 121.457 120.400 0.052 0.000 2.147 99 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 99 K C 1.592 178.140 176.600 -0.086 0.000 1.049 99 K CA 1.767 58.045 56.287 -0.014 0.000 0.936 99 K CB -0.857 31.624 32.500 -0.031 0.000 0.722 99 K HN 0.312 nan 8.250 nan 0.000 0.446 100 L N 0.060 121.155 121.223 -0.213 0.000 2.109 100 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 100 L C 2.460 179.231 176.870 -0.166 0.000 1.086 100 L CA 0.533 55.113 54.840 -0.434 0.000 0.760 100 L CB -0.527 41.121 42.059 -0.686 0.000 0.910 100 L HN 0.205 nan 8.230 nan 0.000 0.437 101 L N -0.628 120.523 121.223 -0.119 0.000 2.044 101 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 101 L C 2.612 179.483 176.870 0.003 0.000 1.075 101 L CA 1.618 56.418 54.840 -0.068 0.000 0.747 101 L CB -0.489 41.496 42.059 -0.124 0.000 0.903 101 L HN 0.045 nan 8.230 nan 0.000 0.435 102 S N -0.905 114.808 115.700 0.022 0.000 2.368 102 S HA -0.343 4.126 4.470 -0.002 0.000 0.226 102 S C 1.959 176.624 174.600 0.109 0.000 1.044 102 S CA 1.759 60.002 58.200 0.070 0.000 1.062 102 S CB -0.769 62.474 63.200 0.072 0.000 0.931 102 S HN 0.773 nan 8.310 nan 0.000 0.440 103 H N 0.662 119.750 119.070 0.031 0.000 2.289 103 H HA -0.114 4.441 4.556 -0.002 0.000 0.296 103 H C 2.120 177.498 175.328 0.083 0.000 1.091 103 H CA 1.935 58.026 56.048 0.071 0.000 1.274 103 H CB -0.823 28.984 29.762 0.076 0.000 1.364 103 H HN 0.407 nan 8.280 nan 0.000 0.490 104 C N 0.093 119.376 119.300 -0.028 0.000 2.432 104 C HA -0.035 4.424 4.460 -0.002 0.000 0.282 104 C C 2.736 177.669 174.990 -0.096 0.000 1.388 104 C CA 0.358 59.321 59.018 -0.091 0.000 1.777 104 C CB -1.148 26.613 27.740 0.035 0.000 1.882 104 C HN 0.525 nan 8.230 nan 0.000 0.520 105 L N 0.299 121.504 121.223 -0.031 0.000 2.072 105 L HA 0.011 4.350 4.340 -0.002 0.000 0.205 105 L C 2.358 179.216 176.870 -0.020 0.000 1.079 105 L CA 1.585 56.440 54.840 0.024 0.000 0.752 105 L CB -1.121 41.002 42.059 0.107 0.000 0.906 105 L HN 0.304 nan 8.230 nan 0.000 0.436 106 L N -1.763 119.440 121.223 -0.035 0.000 2.046 106 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 106 L C 2.434 179.089 176.870 -0.359 0.000 1.077 106 L CA 0.860 55.648 54.840 -0.086 0.000 0.747 106 L CB -0.451 41.639 42.059 0.051 0.000 0.896 106 L HN 0.079 nan 8.230 nan 0.000 0.432 107 V N -0.562 119.146 119.914 -0.343 0.000 2.358 107 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 107 V C 2.536 178.426 176.094 -0.340 0.000 1.047 107 V CA 2.271 64.352 62.300 -0.365 0.000 1.035 107 V CB -0.607 31.017 31.823 -0.332 0.000 0.658 107 V HN 0.497 nan 8.190 nan 0.000 0.452 108 T N 0.547 114.951 114.554 -0.250 0.000 2.708 108 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 108 T C 1.900 176.439 174.700 -0.267 0.000 1.037 108 T CA 1.623 63.605 62.100 -0.196 0.000 1.146 108 T CB -0.326 68.477 68.868 -0.108 0.000 0.865 108 T HN 0.288 nan 8.240 nan 0.000 0.435 109 L N 0.825 121.864 121.223 -0.306 0.000 2.046 109 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 109 L C 3.110 179.668 176.870 -0.520 0.000 1.077 109 L CA 1.256 55.902 54.840 -0.323 0.000 0.747 109 L CB -0.778 41.200 42.059 -0.134 0.000 0.896 109 L HN 0.254 nan 8.230 nan 0.000 0.432 110 A N 0.188 122.439 122.820 -0.948 0.000 1.908 110 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 110 A C 2.474 179.753 177.584 -0.507 0.000 1.181 110 A CA 1.928 53.294 52.037 -1.118 0.000 0.627 110 A CB -0.764 17.513 19.000 -1.205 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.445 111 A N -2.282 120.270 122.820 -0.446 0.000 2.121 111 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 111 A C 1.891 179.162 177.584 -0.522 0.000 1.154 111 A CA 1.443 53.225 52.037 -0.425 0.000 0.679 111 A CB -0.570 18.162 19.000 -0.448 0.000 0.795 111 A HN 0.707 nan 8.150 nan 0.000 0.458 112 H N -1.902 116.933 119.070 -0.391 0.000 3.017 112 H HA 0.327 4.882 4.556 -0.002 0.000 0.255 112 H C -0.249 174.948 175.328 -0.218 0.000 0.990 112 H CA 0.242 56.068 56.048 -0.370 0.000 1.205 112 H CB 0.534 29.854 29.762 -0.736 0.000 1.460 112 H HN 0.305 nan 8.280 nan 0.000 0.478 113 L N 3.337 124.521 121.223 -0.066 0.000 2.556 113 L HA 0.224 4.563 4.340 -0.002 0.000 0.243 113 L C -1.767 175.132 176.870 0.048 0.000 1.331 113 L CA -1.327 53.521 54.840 0.013 0.000 0.927 113 L CB 1.598 43.694 42.059 0.061 0.000 1.219 113 L HN -0.064 nan 8.230 nan 0.000 0.490 114 P HA -0.180 nan 4.420 nan 0.000 0.216 114 P C 1.403 178.745 177.300 0.071 0.000 1.153 114 P CA 1.362 64.484 63.100 0.037 0.000 0.848 114 P CB 0.583 32.276 31.700 -0.010 0.000 0.787 115 A N 0.941 123.791 122.820 0.050 0.000 1.930 115 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 115 A C 2.117 179.736 177.584 0.060 0.000 1.175 115 A CA 1.396 53.460 52.037 0.045 0.000 0.627 115 A CB -0.756 18.261 19.000 0.029 0.000 0.815 115 A HN 0.208 nan 8.150 nan 0.000 0.443 116 E N -1.125 119.125 120.200 0.083 0.000 2.250 116 E HA -0.009 4.340 4.350 -0.002 0.000 0.192 116 E C 0.322 176.992 176.600 0.116 0.000 0.986 116 E CA -0.002 56.450 56.400 0.087 0.000 0.849 116 E CB -0.532 29.221 29.700 0.089 0.000 0.797 116 E HN 0.498 nan 8.360 nan 0.000 0.482 117 F N 4.489 124.441 119.950 0.004 0.000 2.591 117 F HA 0.006 4.532 4.527 -0.001 0.000 0.378 117 F C 0.618 176.438 175.800 0.033 0.000 1.181 117 F CA -0.101 57.902 58.000 0.006 0.000 1.340 117 F CB -0.632 38.345 39.000 -0.037 0.000 1.749 117 F HN -0.186 nan 8.300 nan 0.000 0.662 118 T N 0.058 114.534 114.554 -0.130 0.000 2.849 118 T HA 0.268 4.617 4.350 -0.002 0.000 0.284 118 T C -1.499 173.093 174.700 -0.180 0.000 1.004 118 T CA -1.716 60.325 62.100 -0.098 0.000 1.021 118 T CB 1.421 70.260 68.868 -0.049 0.000 1.013 118 T HN 0.036 nan 8.240 nan 0.000 0.527 119 P HA -0.085 nan 4.420 nan 0.000 0.216 119 P C 1.670 178.901 177.300 -0.114 0.000 1.153 119 P CA 1.753 64.802 63.100 -0.086 0.000 0.858 119 P CB -0.343 31.326 31.700 -0.051 0.000 0.789 120 A N -0.807 121.959 122.820 -0.089 0.000 1.877 120 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 120 A C 2.379 179.918 177.584 -0.076 0.000 1.186 120 A CA 1.871 53.865 52.037 -0.071 0.000 0.620 120 A CB -1.649 17.323 19.000 -0.048 0.000 0.822 120 A HN 0.038 nan 8.150 nan 0.000 0.443 121 V N -0.458 119.393 119.914 -0.105 0.000 2.307 121 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 121 V C 2.416 178.424 176.094 -0.143 0.000 1.045 121 V CA 2.261 64.498 62.300 -0.105 0.000 1.024 121 V CB -1.039 30.723 31.823 -0.103 0.000 0.651 121 V HN 0.862 nan 8.190 nan 0.000 0.449 122 H N 0.297 119.067 119.070 -0.501 0.000 2.289 122 H HA -0.240 4.315 4.556 -0.001 0.000 0.296 122 H C 2.244 177.477 175.328 -0.159 0.000 1.091 122 H CA 1.697 57.389 56.048 -0.593 0.000 1.274 122 H CB 0.039 29.382 29.762 -0.697 0.000 1.364 122 H HN 0.416 nan 8.280 nan 0.000 0.490 123 A N 0.077 122.872 122.820 -0.042 0.000 1.908 123 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 123 A C 2.614 180.219 177.584 0.034 0.000 1.181 123 A CA 1.867 53.871 52.037 -0.054 0.000 0.627 123 A CB -0.816 18.127 19.000 -0.094 0.000 0.818 123 A HN 0.514 nan 8.150 nan 0.000 0.445 124 S N -0.321 115.399 115.700 0.034 0.000 2.368 124 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 124 S C 1.811 176.493 174.600 0.137 0.000 1.029 124 S CA 1.307 59.543 58.200 0.061 0.000 0.988 124 S CB -0.388 62.825 63.200 0.022 0.000 0.838 124 S HN 0.498 nan 8.310 nan 0.000 0.462 125 L N 0.896 122.220 121.223 0.168 0.000 2.141 125 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 125 L C 2.280 179.343 176.870 0.322 0.000 1.094 125 L CA 1.244 56.252 54.840 0.281 0.000 0.763 125 L CB -0.424 41.817 42.059 0.305 0.000 0.908 125 L HN 0.290 nan 8.230 nan 0.000 0.437 126 D N 0.099 120.657 120.400 0.262 0.000 2.103 126 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 126 D C 2.153 178.545 176.300 0.153 0.000 0.978 126 D CA 1.234 55.368 54.000 0.224 0.000 0.829 126 D CB 0.227 41.170 40.800 0.238 0.000 0.981 126 D HN 0.047 nan 8.370 nan 0.000 0.464 127 K N -0.679 119.801 120.400 0.133 0.000 2.063 127 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 127 K C 2.004 178.676 176.600 0.119 0.000 1.048 127 K CA 0.964 57.309 56.287 0.096 0.000 0.928 127 K CB -0.344 32.201 32.500 0.075 0.000 0.713 127 K HN 0.170 nan 8.250 nan 0.000 0.442 128 F N 1.988 121.953 119.950 0.024 0.000 2.046 128 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 128 F C 1.751 177.551 175.800 0.001 0.000 1.123 128 F CA 1.514 59.518 58.000 0.007 0.000 1.199 128 F CB -0.493 38.517 39.000 0.016 0.000 0.972 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N 0.037 121.207 121.223 -0.088 0.000 2.079 129 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 129 L C 2.782 179.556 176.870 -0.160 0.000 1.081 129 L CA 1.188 55.919 54.840 -0.183 0.000 0.752 129 L CB -1.288 40.790 42.059 0.032 0.000 0.896 129 L HN 0.322 nan 8.230 nan 0.000 0.433 130 A N -0.836 121.937 122.820 -0.079 0.000 1.902 130 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 130 A C 2.534 180.036 177.584 -0.137 0.000 1.181 130 A CA 2.115 54.105 52.037 -0.077 0.000 0.623 130 A CB -0.593 18.388 19.000 -0.032 0.000 0.818 130 A HN 0.347 nan 8.150 nan 0.000 0.443 131 S N -0.610 114.995 115.700 -0.158 0.000 2.356 131 S HA -0.126 4.343 4.470 -0.002 0.000 0.223 131 S C 1.957 176.412 174.600 -0.242 0.000 1.032 131 S CA 1.411 59.509 58.200 -0.170 0.000 1.005 131 S CB -0.458 62.662 63.200 -0.134 0.000 0.867 131 S HN 0.341 nan 8.310 nan 0.000 0.449 132 V N 1.601 121.295 119.914 -0.366 0.000 2.255 132 V HA -0.193 3.926 4.120 -0.002 0.000 0.247 132 V C 2.433 178.362 176.094 -0.274 0.000 1.051 132 V CA 2.088 64.170 62.300 -0.363 0.000 1.018 132 V CB -0.977 30.541 31.823 -0.508 0.000 0.641 132 V HN 0.430 nan 8.190 nan 0.000 0.445 133 S N -0.426 115.126 115.700 -0.246 0.000 2.383 133 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 133 S C 2.041 176.361 174.600 -0.466 0.000 1.030 133 S CA 1.970 59.983 58.200 -0.312 0.000 1.002 133 S CB -0.460 62.649 63.200 -0.150 0.000 0.829 133 S HN 0.711 nan 8.310 nan 0.000 0.467 134 T N 1.844 116.205 114.554 -0.321 0.000 2.821 134 T HA -0.029 4.320 4.350 -0.002 0.000 0.267 134 T C 1.923 176.458 174.700 -0.276 0.000 1.046 134 T CA 1.035 62.962 62.100 -0.288 0.000 1.139 134 T CB -0.339 68.416 68.868 -0.188 0.000 0.871 134 T HN 0.182 nan 8.240 nan 0.000 0.454 135 V N 1.562 121.332 119.914 -0.240 0.000 2.307 135 V HA -0.062 4.057 4.120 -0.002 0.000 0.245 135 V C 2.426 178.395 176.094 -0.209 0.000 1.045 135 V CA 1.392 63.582 62.300 -0.183 0.000 1.024 135 V CB -0.600 31.136 31.823 -0.145 0.000 0.651 135 V HN 0.451 nan 8.190 nan 0.000 0.449 136 L N -0.435 120.612 121.223 -0.294 0.000 2.353 136 L HA -0.132 4.207 4.340 -0.002 0.000 0.220 136 L C 2.122 178.775 176.870 -0.362 0.000 1.133 136 L CA 1.442 56.093 54.840 -0.315 0.000 0.798 136 L CB -0.568 41.265 42.059 -0.377 0.000 0.922 136 L HN 0.341 nan 8.230 nan 0.000 0.445 137 T N -1.997 112.236 114.554 -0.535 0.000 3.010 137 T HA 0.006 4.355 4.350 -0.002 0.000 0.257 137 T C 1.872 176.380 174.700 -0.320 0.000 1.020 137 T CA 0.707 62.371 62.100 -0.726 0.000 0.938 137 T CB 0.272 68.549 68.868 -0.985 0.000 1.049 137 T HN 0.450 nan 8.240 nan 0.000 0.522 138 S N 1.742 117.334 115.700 -0.181 0.000 2.419 138 S HA -0.048 4.421 4.470 -0.002 0.000 0.235 138 S C 1.506 176.101 174.600 -0.007 0.000 1.019 138 S CA 0.929 59.073 58.200 -0.093 0.000 0.982 138 S CB -0.294 62.855 63.200 -0.086 0.000 0.789 138 S HN 0.394 nan 8.310 nan 0.000 0.490 139 K N -0.407 120.021 120.400 0.046 0.000 2.437 139 K HA 0.323 4.642 4.320 -0.002 0.000 0.205 139 K C 0.540 177.182 176.600 0.071 0.000 1.026 139 K CA -0.230 56.084 56.287 0.046 0.000 1.153 139 K CB -0.020 32.470 32.500 -0.016 0.000 0.863 139 K HN 0.414 nan 8.250 nan 0.000 0.502 140 Y N 1.699 121.941 120.300 -0.098 0.000 2.242 140 Y HA -0.195 4.354 4.550 -0.001 0.000 0.291 140 Y C 1.021 176.910 175.900 -0.018 0.000 1.137 140 Y CA 0.782 58.840 58.100 -0.071 0.000 1.181 140 Y CB 0.370 38.784 38.460 -0.076 0.000 0.989 140 Y HN 0.103 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.579 120.500 0.131 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.148 56.100 0.080 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535