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 3nfe_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 L N 3.042 124.281 121.223 0.026 0.000 2.276 2 L HA 0.579 4.919 4.340 0.000 0.000 0.286 2 L C 1.070 177.952 176.870 0.019 0.000 1.061 2 L CA -0.559 54.301 54.840 0.034 0.000 0.807 2 L CB 1.414 43.508 42.059 0.059 0.000 1.177 2 L HN 0.932 nan 8.230 nan 0.000 0.429 3 S N 0.594 116.303 115.700 0.014 0.000 2.608 3 S HA 0.079 4.549 4.470 0.000 0.000 0.261 3 S C 0.708 175.310 174.600 0.003 0.000 1.314 3 S CA -0.657 57.547 58.200 0.006 0.000 0.992 3 S CB 1.044 64.246 63.200 0.004 0.000 0.935 3 S HN 0.612 nan 8.310 nan 0.000 0.564 4 D N 0.539 120.939 120.400 -0.000 0.000 2.182 4 D HA -0.107 4.533 4.640 0.000 0.000 0.201 4 D C 1.746 178.043 176.300 -0.006 0.000 0.986 4 D CA 1.228 55.226 54.000 -0.003 0.000 0.847 4 D CB -0.206 40.592 40.800 -0.004 0.000 0.942 4 D HN 0.695 nan 8.370 nan 0.000 0.467 5 K N 0.648 121.046 120.400 -0.005 0.000 2.002 5 K HA -0.162 4.158 4.320 0.000 0.000 0.209 5 K C 1.527 178.122 176.600 -0.008 0.000 1.048 5 K CA 1.376 57.660 56.287 -0.006 0.000 0.930 5 K CB 0.120 32.617 32.500 -0.005 0.000 0.714 5 K HN -0.080 nan 8.250 nan 0.000 0.438 6 D N 0.730 121.129 120.400 -0.002 0.000 2.104 6 D HA -0.140 4.500 4.640 0.000 0.000 0.194 6 D C 1.847 178.135 176.300 -0.018 0.000 0.994 6 D CA 1.281 55.282 54.000 0.001 0.000 0.830 6 D CB 0.006 40.818 40.800 0.021 0.000 0.959 6 D HN 0.242 nan 8.370 nan 0.000 0.452 7 K N 0.551 120.941 120.400 -0.018 0.000 2.103 7 K HA -0.096 4.224 4.320 0.000 0.000 0.207 7 K C 2.107 178.675 176.600 -0.054 0.000 1.048 7 K CA 1.173 57.435 56.287 -0.041 0.000 0.930 7 K CB -0.059 32.427 32.500 -0.023 0.000 0.716 7 K HN 0.027 nan 8.250 nan 0.000 0.444 8 A N 1.415 124.215 122.820 -0.033 0.000 1.873 8 A HA -0.103 4.217 4.320 0.000 0.000 0.215 8 A C 2.376 179.941 177.584 -0.033 0.000 1.186 8 A CA 1.782 53.802 52.037 -0.029 0.000 0.616 8 A CB -0.723 18.267 19.000 -0.017 0.000 0.823 8 A HN 0.329 nan 8.150 nan 0.000 0.442 9 A N -0.516 122.286 122.820 -0.030 0.000 1.902 9 A HA -0.023 4.297 4.320 0.000 0.000 0.217 9 A C 2.200 179.759 177.584 -0.041 0.000 1.181 9 A CA 1.869 53.892 52.037 -0.024 0.000 0.623 9 A CB -0.913 18.079 19.000 -0.013 0.000 0.818 9 A HN 0.424 nan 8.150 nan 0.000 0.443 10 V N -0.116 119.741 119.914 -0.096 0.000 2.427 10 V HA -0.232 3.888 4.120 0.000 0.000 0.248 10 V C 2.597 178.609 176.094 -0.136 0.000 1.051 10 V CA 2.087 64.271 62.300 -0.193 0.000 1.048 10 V CB -0.822 30.722 31.823 -0.464 0.000 0.666 10 V HN 0.512 nan 8.190 nan 0.000 0.456 11 R N 0.220 120.663 120.500 -0.096 0.000 2.073 11 R HA -0.023 4.317 4.340 0.000 0.000 0.229 11 R C 2.432 178.742 176.300 0.016 0.000 1.120 11 R CA 1.381 57.463 56.100 -0.030 0.000 0.967 11 R CB -0.504 29.777 30.300 -0.031 0.000 0.862 11 R HN 0.517 nan 8.270 nan 0.000 0.436 12 A N 1.095 123.913 122.820 -0.004 0.000 1.968 12 A HA -0.107 4.213 4.320 0.000 0.000 0.217 12 A C 2.075 179.656 177.584 -0.004 0.000 1.169 12 A CA 0.780 52.815 52.037 -0.004 0.000 0.638 12 A CB -0.316 18.680 19.000 -0.008 0.000 0.812 12 A HN 0.227 nan 8.150 nan 0.000 0.446 13 L N -1.306 119.925 121.223 0.013 0.000 2.056 13 L HA -0.100 4.240 4.340 0.000 0.000 0.207 13 L C 2.278 179.154 176.870 0.009 0.000 1.078 13 L CA 1.687 56.535 54.840 0.013 0.000 0.749 13 L CB -0.382 41.714 42.059 0.063 0.000 0.901 13 L HN 0.691 nan 8.230 nan 0.000 0.433 14 W N -0.543 120.667 121.300 -0.151 0.000 2.388 14 W HA -0.221 4.438 4.660 -0.000 0.000 0.294 14 W C 2.643 179.082 176.519 -0.132 0.000 1.212 14 W CA 1.212 58.464 57.345 -0.155 0.000 1.271 14 W CB -0.136 29.236 29.460 -0.147 0.000 1.126 14 W HN 0.416 nan 8.180 nan 0.000 0.535 15 S N 0.829 116.497 115.700 -0.052 0.000 2.387 15 S HA -0.254 4.216 4.470 0.000 0.000 0.230 15 S C 1.758 176.229 174.600 -0.216 0.000 1.035 15 S CA 1.905 60.030 58.200 -0.125 0.000 1.014 15 S CB -0.254 62.917 63.200 -0.048 0.000 0.836 15 S HN 0.315 nan 8.310 nan 0.000 0.466 16 K N 0.482 120.751 120.400 -0.218 0.000 2.005 16 K HA 0.152 4.472 4.320 0.000 0.000 0.206 16 K C 2.176 178.519 176.600 -0.429 0.000 1.044 16 K CA 1.571 57.711 56.287 -0.244 0.000 0.942 16 K CB -0.282 32.110 32.500 -0.180 0.000 0.727 16 K HN 0.685 nan 8.250 nan 0.000 0.439 17 I N -2.294 117.883 120.570 -0.654 0.000 3.603 17 I HA 0.165 4.335 4.170 0.000 0.000 0.297 17 I C 1.762 177.292 176.117 -0.979 0.000 1.269 17 I CA 0.513 61.223 61.300 -0.983 0.000 1.361 17 I CB -0.212 37.087 38.000 -1.167 0.000 1.063 17 I HN 0.033 nan 8.210 nan 0.000 0.448 18 G N 3.511 111.496 108.800 -1.359 0.000 2.545 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.222 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.222 18 G C 1.696 176.107 174.900 -0.814 0.000 1.126 18 G CA 1.464 45.453 45.100 -1.851 0.000 0.754 18 G HN 0.668 nan 8.290 nan 0.000 0.583 19 K N 0.457 120.569 120.400 -0.480 0.000 2.097 19 K HA -0.031 4.289 4.320 0.000 0.000 0.206 19 K C 1.750 178.269 176.600 -0.136 0.000 1.049 19 K CA 1.675 57.827 56.287 -0.225 0.000 0.933 19 K CB -0.446 31.973 32.500 -0.135 0.000 0.717 19 K HN 0.290 nan 8.250 nan 0.000 0.442 20 S N 1.744 117.376 115.700 -0.113 0.000 2.679 20 S HA 0.014 4.484 4.470 0.000 0.000 0.233 20 S C 1.543 176.161 174.600 0.030 0.000 0.951 20 S CA 0.155 58.371 58.200 0.026 0.000 0.973 20 S CB 0.233 63.557 63.200 0.208 0.000 0.778 20 S HN 0.496 nan 8.310 nan 0.000 0.477 21 S N 2.206 117.896 115.700 -0.016 0.000 2.402 21 S HA -0.244 4.226 4.470 0.000 0.000 0.233 21 S C 1.338 176.012 174.600 0.123 0.000 1.030 21 S CA 1.352 59.637 58.200 0.143 0.000 1.003 21 S CB -0.399 62.986 63.200 0.308 0.000 0.813 21 S HN 0.367 nan 8.310 nan 0.000 0.477 22 D N 2.078 122.523 120.400 0.076 0.000 2.117 22 D HA 0.094 4.734 4.640 0.000 0.000 0.198 22 D C 2.295 178.626 176.300 0.051 0.000 0.982 22 D CA 1.406 55.442 54.000 0.059 0.000 0.828 22 D CB -0.641 40.182 40.800 0.039 0.000 0.967 22 D HN 0.571 nan 8.370 nan 0.000 0.464 23 A N 0.373 123.224 122.820 0.052 0.000 1.930 23 A HA -0.108 4.212 4.320 0.000 0.000 0.217 23 A C 2.326 179.944 177.584 0.058 0.000 1.175 23 A CA 0.763 52.827 52.037 0.044 0.000 0.627 23 A CB -0.572 18.451 19.000 0.038 0.000 0.815 23 A HN 0.183 nan 8.150 nan 0.000 0.443 24 I N -0.194 120.431 120.570 0.091 0.000 2.179 24 I HA -0.178 3.992 4.170 0.000 0.000 0.242 24 I C 2.728 178.886 176.117 0.068 0.000 1.088 24 I CA 1.300 62.657 61.300 0.094 0.000 1.357 24 I CB -0.613 37.473 38.000 0.143 0.000 1.051 24 I HN 0.354 nan 8.210 nan 0.000 0.409 25 G N 0.551 109.393 108.800 0.070 0.000 2.433 25 G HA2 -0.323 3.637 3.960 0.000 0.000 0.216 25 G HA3 -0.323 3.637 3.960 0.000 0.000 0.216 25 G C 1.488 176.410 174.900 0.035 0.000 1.186 25 G CA 1.047 46.174 45.100 0.046 0.000 0.779 25 G HN 0.434 nan 8.290 nan 0.000 0.543 26 N N 0.707 119.428 118.700 0.035 0.000 2.043 26 N HA -0.188 4.552 4.740 0.000 0.000 0.193 26 N C 1.891 177.418 175.510 0.029 0.000 1.037 26 N CA 1.872 54.938 53.050 0.027 0.000 0.851 26 N CB -0.329 38.169 38.487 0.018 0.000 1.027 26 N HN 0.189 nan 8.380 nan 0.000 0.422 27 D N 0.327 120.744 120.400 0.027 0.000 2.097 27 D HA -0.074 4.566 4.640 0.000 0.000 0.195 27 D C 1.863 178.182 176.300 0.032 0.000 0.989 27 D CA 1.480 55.494 54.000 0.023 0.000 0.827 27 D CB -0.352 40.457 40.800 0.016 0.000 0.966 27 D HN 0.422 nan 8.370 nan 0.000 0.456 28 A N 0.406 123.247 122.820 0.035 0.000 1.841 28 A HA -0.083 4.237 4.320 0.000 0.000 0.214 28 A C 2.626 180.252 177.584 0.070 0.000 1.195 28 A CA 1.205 53.267 52.037 0.042 0.000 0.611 28 A CB -1.009 18.012 19.000 0.034 0.000 0.835 28 A HN 0.347 nan 8.150 nan 0.000 0.443 29 L N -0.295 120.971 121.223 0.072 0.000 2.131 29 L HA -0.168 4.172 4.340 0.000 0.000 0.210 29 L C 2.884 179.810 176.870 0.092 0.000 1.092 29 L CA 1.288 56.191 54.840 0.106 0.000 0.759 29 L CB -0.315 41.813 42.059 0.115 0.000 0.903 29 L HN 0.362 nan 8.230 nan 0.000 0.435 30 S N -0.379 115.359 115.700 0.065 0.000 2.343 30 S HA -0.204 4.266 4.470 0.000 0.000 0.219 30 S C 1.990 176.638 174.600 0.080 0.000 1.033 30 S CA 1.212 59.446 58.200 0.056 0.000 1.014 30 S CB -0.244 62.977 63.200 0.036 0.000 0.915 30 S HN 0.330 nan 8.310 nan 0.000 0.435 31 R N 0.489 121.037 120.500 0.080 0.000 2.140 31 R HA -0.183 4.157 4.340 0.000 0.000 0.250 31 R C 2.471 178.878 176.300 0.178 0.000 1.150 31 R CA 1.864 58.027 56.100 0.104 0.000 0.966 31 R CB -0.435 29.918 30.300 0.089 0.000 0.869 31 R HN 0.430 nan 8.270 nan 0.000 0.445 32 M N 0.709 120.425 119.600 0.193 0.000 2.065 32 M HA -0.195 4.285 4.480 0.000 0.000 0.259 32 M C 2.230 178.707 176.300 0.295 0.000 1.071 32 M CA 1.953 57.414 55.300 0.268 0.000 1.109 32 M CB -0.189 32.533 32.600 0.203 0.000 1.313 32 M HN 0.237 nan 8.290 nan 0.000 0.408 33 I N -2.298 118.400 120.570 0.212 0.000 2.756 33 I HA -0.100 4.070 4.170 0.000 0.000 0.262 33 I C 1.622 177.832 176.117 0.155 0.000 1.225 33 I CA 0.583 62.003 61.300 0.200 0.000 1.472 33 I CB -0.502 37.588 38.000 0.151 0.000 1.094 33 I HN 0.082 nan 8.210 nan 0.000 0.454 34 V N 0.845 120.835 119.914 0.127 0.000 2.379 34 V HA -0.093 4.027 4.120 0.000 0.000 0.243 34 V C 2.471 178.589 176.094 0.041 0.000 1.035 34 V CA 1.404 63.749 62.300 0.075 0.000 1.035 34 V CB 0.061 31.916 31.823 0.053 0.000 0.673 34 V HN 0.357 nan 8.190 nan 0.000 0.457 35 V N -1.459 118.476 119.914 0.035 0.000 2.878 35 V HA 0.000 4.120 4.120 0.000 0.000 0.250 35 V C 0.484 176.335 176.094 -0.405 0.000 1.075 35 V CA 0.929 63.116 62.300 -0.188 0.000 1.096 35 V CB -0.464 31.227 31.823 -0.220 0.000 0.724 35 V HN 0.616 nan 8.190 nan 0.000 0.467 36 Y N -0.485 119.866 120.300 0.086 0.000 2.748 36 Y HA 0.419 4.969 4.550 0.000 0.000 0.359 36 Y C -2.033 173.923 175.900 0.093 0.000 1.030 36 Y CA -2.884 55.267 58.100 0.085 0.000 1.169 36 Y CB 0.485 39.002 38.460 0.095 0.000 1.127 36 Y HN 0.130 nan 8.280 nan 0.000 0.644 37 P HA -0.210 nan 4.420 nan 0.000 0.218 37 P C 1.639 179.020 177.300 0.135 0.000 1.149 37 P CA 1.300 64.479 63.100 0.132 0.000 0.817 37 P CB 0.374 32.120 31.700 0.077 0.000 0.785 38 Q N 0.577 120.454 119.800 0.127 0.000 2.297 38 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 38 Q C 1.276 177.340 176.000 0.106 0.000 0.981 38 Q CA 2.339 58.196 55.803 0.090 0.000 0.876 38 Q CB -2.026 26.760 28.738 0.080 0.000 0.921 38 Q HN 0.333 nan 8.270 nan 0.000 0.446 39 T N -2.421 112.247 114.554 0.191 0.000 3.118 39 T HA 0.102 4.452 4.350 0.000 0.000 0.260 39 T C 1.290 176.166 174.700 0.293 0.000 1.139 39 T CA 0.588 62.843 62.100 0.258 0.000 1.085 39 T CB 0.041 69.080 68.868 0.286 0.000 0.934 39 T HN 0.297 nan 8.240 nan 0.000 0.518 40 K N 1.020 121.566 120.400 0.244 0.000 2.432 40 K HA 0.192 4.513 4.320 0.000 0.000 0.196 40 K C 1.899 178.588 176.600 0.149 0.000 1.038 40 K CA 0.730 57.208 56.287 0.317 0.000 0.986 40 K CB -0.541 32.102 32.500 0.238 0.000 0.782 40 K HN 0.621 nan 8.250 nan 0.000 0.485 41 I N -2.128 118.428 120.570 -0.023 0.000 2.423 41 I HA -0.275 3.895 4.170 0.000 0.000 0.254 41 I C 1.344 177.295 176.117 -0.278 0.000 1.151 41 I CA 1.533 62.730 61.300 -0.172 0.000 1.421 41 I CB -0.616 37.205 38.000 -0.299 0.000 1.079 41 I HN 0.009 nan 8.210 nan 0.000 0.431 42 Y N 0.076 120.203 120.300 -0.288 0.000 2.571 42 Y HA 0.109 4.659 4.550 0.000 0.000 0.294 42 Y C 1.056 176.542 175.900 -0.690 0.000 1.141 42 Y CA 0.770 58.540 58.100 -0.551 0.000 1.308 42 Y CB -0.422 37.560 38.460 -0.796 0.000 1.002 42 Y HN 0.157 nan 8.280 nan 0.000 0.551 43 F N -1.826 118.115 119.950 -0.015 0.000 2.735 43 F HA 0.179 4.706 4.527 -0.000 0.000 0.304 43 F C 1.810 177.535 175.800 -0.124 0.000 1.119 43 F CA -0.299 57.539 58.000 -0.271 0.000 1.280 43 F CB -0.388 38.434 39.000 -0.298 0.000 0.994 43 F HN -0.082 nan 8.300 nan 0.000 0.520 44 S N -0.557 115.229 115.700 0.143 0.000 2.507 44 S HA -0.199 4.271 4.470 0.000 0.000 0.235 44 S C 1.757 176.451 174.600 0.155 0.000 0.988 44 S CA 1.284 59.557 58.200 0.122 0.000 0.944 44 S CB -0.854 62.375 63.200 0.050 0.000 0.762 44 S HN 0.601 nan 8.310 nan 0.000 0.526 45 H N -2.165 116.912 119.070 0.012 0.000 2.551 45 H HA 0.210 4.766 4.556 0.000 0.000 0.266 45 H C 0.104 175.574 175.328 0.236 0.000 0.964 45 H CA -0.497 55.589 56.048 0.064 0.000 1.180 45 H CB -0.636 29.124 29.762 -0.005 0.000 1.408 45 H HN 0.391 nan 8.280 nan 0.000 0.563 46 W N 3.027 124.134 121.300 -0.322 0.000 2.183 46 W HA 0.295 4.955 4.660 -0.000 0.000 0.348 46 W C -1.287 175.185 176.519 -0.078 0.000 1.257 46 W CA -2.131 55.079 57.345 -0.225 0.000 1.324 46 W CB 0.522 29.841 29.460 -0.234 0.000 1.144 46 W HN 0.085 nan 8.180 nan 0.000 0.622 47 P HA 0.057 nan 4.420 nan 0.000 0.264 47 P C -0.740 176.567 177.300 0.013 0.000 1.259 47 P CA 0.560 63.685 63.100 0.041 0.000 0.841 47 P CB 0.496 32.188 31.700 -0.014 0.000 1.232 48 D N -0.636 119.758 120.400 -0.010 0.000 2.735 48 D HA 0.156 4.796 4.640 0.000 0.000 0.291 48 D C -0.514 175.793 176.300 0.011 0.000 1.205 48 D CA -0.714 53.267 54.000 -0.031 0.000 0.777 48 D CB 0.056 40.788 40.800 -0.113 0.000 1.234 48 D HN -0.249 nan 8.370 nan 0.000 0.520 49 V N 0.684 120.655 119.914 0.095 0.000 2.149 49 V HA 0.445 4.565 4.120 0.000 0.000 0.245 49 V C 0.073 176.203 176.094 0.060 0.000 1.349 49 V CA -0.010 62.361 62.300 0.118 0.000 1.289 49 V CB -0.967 30.964 31.823 0.180 0.000 1.401 49 V HN 0.620 nan 8.190 nan 0.000 0.501 50 T N 1.831 116.399 114.554 0.023 0.000 2.889 50 T HA 0.526 4.876 4.350 0.000 0.000 0.315 50 T C -3.242 171.460 174.700 0.003 0.000 1.291 50 T CA -1.814 60.296 62.100 0.017 0.000 1.028 50 T CB 2.296 71.171 68.868 0.012 0.000 1.235 50 T HN 0.214 nan 8.240 nan 0.000 0.491 51 P HA 0.222 nan 4.420 nan 0.000 0.265 51 P C 1.262 178.560 177.300 -0.004 0.000 1.187 51 P CA 1.264 64.369 63.100 0.008 0.000 0.766 51 P CB 0.125 31.835 31.700 0.016 0.000 0.820 52 G N 1.572 110.367 108.800 -0.007 0.000 2.328 52 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 52 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 52 G C 0.529 175.411 174.900 -0.031 0.000 1.014 52 G CA 0.637 45.727 45.100 -0.015 0.000 0.620 52 G HN 0.946 nan 8.290 nan 0.000 0.530 53 S N 1.572 117.248 115.700 -0.041 0.000 2.560 53 S HA 0.349 4.819 4.470 0.000 0.000 0.276 53 S C -0.296 174.248 174.600 -0.093 0.000 1.350 53 S CA 0.265 58.424 58.200 -0.068 0.000 1.024 53 S CB 1.316 64.468 63.200 -0.080 0.000 0.864 53 S HN 0.115 nan 8.310 nan 0.000 0.536 54 P HA -0.154 nan 4.420 nan 0.000 0.216 54 P C 1.211 178.401 177.300 -0.183 0.000 1.157 54 P CA 1.736 64.758 63.100 -0.130 0.000 0.880 54 P CB -0.125 31.488 31.700 -0.145 0.000 0.791 55 N N -1.038 117.472 118.700 -0.316 0.000 2.171 55 N HA -0.082 4.658 4.740 0.000 0.000 0.184 55 N C 1.770 177.126 175.510 -0.257 0.000 1.021 55 N CA 0.852 53.584 53.050 -0.529 0.000 0.854 55 N CB -0.376 37.390 38.487 -1.201 0.000 0.994 55 N HN 0.083 nan 8.380 nan 0.000 0.426 56 I N 1.958 122.447 120.570 -0.135 0.000 2.315 56 I HA -0.198 3.972 4.170 0.000 0.000 0.248 56 I C 2.164 178.294 176.117 0.022 0.000 1.117 56 I CA 1.112 62.413 61.300 0.002 0.000 1.404 56 I CB -0.298 37.695 38.000 -0.011 0.000 1.071 56 I HN 0.106 nan 8.210 nan 0.000 0.419 57 K N 0.411 120.799 120.400 -0.020 0.000 2.209 57 K HA -0.144 4.176 4.320 0.000 0.000 0.204 57 K C 2.041 178.646 176.600 0.010 0.000 1.048 57 K CA 1.253 57.536 56.287 -0.007 0.000 0.940 57 K CB 0.083 32.567 32.500 -0.026 0.000 0.729 57 K HN 0.303 nan 8.250 nan 0.000 0.451 58 A N 0.291 123.112 122.820 0.001 0.000 1.850 58 A HA -0.150 4.170 4.320 0.000 0.000 0.212 58 A C 1.939 179.623 177.584 0.168 0.000 1.208 58 A CA 1.058 53.121 52.037 0.042 0.000 0.609 58 A CB -0.746 18.228 19.000 -0.044 0.000 0.860 58 A HN 0.385 nan 8.150 nan 0.000 0.448 59 H N -0.195 118.979 119.070 0.174 0.000 2.521 59 H HA -0.055 4.501 4.556 0.000 0.000 0.286 59 H C 1.998 177.435 175.328 0.181 0.000 1.034 59 H CA 1.118 57.334 56.048 0.279 0.000 1.278 59 H CB -0.093 29.943 29.762 0.457 0.000 1.386 59 H HN 0.441 nan 8.280 nan 0.000 0.567 60 G N 1.050 109.873 108.800 0.038 0.000 2.414 60 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 60 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 60 G C 1.768 176.662 174.900 -0.010 0.000 1.188 60 G CA 0.533 45.620 45.100 -0.021 0.000 0.783 60 G HN 0.341 nan 8.290 nan 0.000 0.537 61 K N 0.481 120.898 120.400 0.029 0.000 2.103 61 K HA -0.059 4.261 4.320 0.000 0.000 0.207 61 K C 2.512 179.138 176.600 0.043 0.000 1.048 61 K CA 1.329 57.642 56.287 0.044 0.000 0.930 61 K CB -0.103 32.427 32.500 0.050 0.000 0.716 61 K HN 0.169 nan 8.250 nan 0.000 0.444 62 K N 0.570 120.994 120.400 0.040 0.000 2.025 62 K HA -0.092 4.228 4.320 0.000 0.000 0.207 62 K C 2.064 178.668 176.600 0.007 0.000 1.049 62 K CA 1.100 57.417 56.287 0.051 0.000 0.933 62 K CB -0.220 32.349 32.500 0.114 0.000 0.714 62 K HN -0.099 nan 8.250 nan 0.000 0.438 63 V N 1.090 120.954 119.914 -0.082 0.000 2.287 63 V HA -0.268 3.852 4.120 0.000 0.000 0.248 63 V C 2.188 178.256 176.094 -0.044 0.000 1.053 63 V CA 1.542 63.787 62.300 -0.091 0.000 1.027 63 V CB -0.366 31.342 31.823 -0.191 0.000 0.646 63 V HN 0.369 nan 8.190 nan 0.000 0.447 64 M N 0.318 119.913 119.600 -0.008 0.000 2.374 64 M HA 0.003 4.483 4.480 0.000 0.000 0.264 64 M C 2.238 178.556 176.300 0.031 0.000 1.067 64 M CA 1.594 56.913 55.300 0.031 0.000 1.103 64 M CB -1.761 30.915 32.600 0.125 0.000 1.402 64 M HN 0.434 nan 8.290 nan 0.000 0.444 65 G N -0.144 108.681 108.800 0.041 0.000 2.422 65 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 65 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 65 G C 1.586 176.485 174.900 -0.001 0.000 1.140 65 G CA 0.889 46.016 45.100 0.046 0.000 0.775 65 G HN 0.534 nan 8.290 nan 0.000 0.545 66 G N 1.096 109.882 108.800 -0.022 0.000 2.402 66 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 66 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 66 G C 1.639 176.474 174.900 -0.108 0.000 1.162 66 G CA 0.720 45.788 45.100 -0.053 0.000 0.777 66 G HN 0.279 nan 8.290 nan 0.000 0.539 67 I N 1.973 122.458 120.570 -0.142 0.000 2.179 67 I HA -0.116 4.054 4.170 0.000 0.000 0.242 67 I C 3.274 179.188 176.117 -0.338 0.000 1.088 67 I CA 1.136 62.310 61.300 -0.210 0.000 1.357 67 I CB -1.302 36.551 38.000 -0.245 0.000 1.051 67 I HN 0.257 nan 8.210 nan 0.000 0.409 68 A N 0.717 123.324 122.820 -0.355 0.000 1.883 68 A HA -0.240 4.080 4.320 0.000 0.000 0.217 68 A C 2.320 179.806 177.584 -0.164 0.000 1.186 68 A CA 1.742 53.588 52.037 -0.319 0.000 0.624 68 A CB -1.016 18.021 19.000 0.061 0.000 0.822 68 A HN 0.390 nan 8.150 nan 0.000 0.444 69 L N -0.301 120.871 121.223 -0.084 0.000 2.083 69 L HA -0.051 4.289 4.340 0.000 0.000 0.209 69 L C 2.637 179.477 176.870 -0.049 0.000 1.083 69 L CA 2.159 56.971 54.840 -0.047 0.000 0.752 69 L CB -0.855 41.187 42.059 -0.028 0.000 0.899 69 L HN 0.350 nan 8.230 nan 0.000 0.433 70 A N -1.177 121.611 122.820 -0.053 0.000 1.933 70 A HA -0.135 4.185 4.320 0.000 0.000 0.218 70 A C 2.236 179.905 177.584 0.142 0.000 1.175 70 A CA 1.848 53.903 52.037 0.030 0.000 0.628 70 A CB -1.049 17.935 19.000 -0.027 0.000 0.814 70 A HN 0.307 nan 8.150 nan 0.000 0.444 71 V N 0.893 120.799 119.914 -0.014 0.000 2.407 71 V HA -0.239 3.881 4.120 0.000 0.000 0.248 71 V C 2.940 178.980 176.094 -0.090 0.000 1.055 71 V CA 2.321 64.502 62.300 -0.198 0.000 1.049 71 V CB -0.933 30.610 31.823 -0.466 0.000 0.662 71 V HN 0.823 nan 8.190 nan 0.000 0.455 72 S N -0.422 115.245 115.700 -0.055 0.000 2.428 72 S HA -0.083 4.387 4.470 0.000 0.000 0.230 72 S C 1.539 176.135 174.600 -0.006 0.000 1.014 72 S CA 0.763 58.951 58.200 -0.019 0.000 0.957 72 S CB -0.130 63.067 63.200 -0.005 0.000 0.784 72 S HN 0.429 nan 8.310 nan 0.000 0.499 73 K N 0.923 121.323 120.400 0.002 0.000 2.593 73 K HA 0.489 4.809 4.320 0.000 0.000 0.208 73 K C 0.816 177.431 176.600 0.026 0.000 1.051 73 K CA -0.242 56.048 56.287 0.006 0.000 1.111 73 K CB -0.514 31.983 32.500 -0.004 0.000 0.849 73 K HN 0.407 nan 8.250 nan 0.000 0.479 74 I N 0.619 121.212 120.570 0.039 0.000 2.657 74 I HA -0.260 3.910 4.170 0.000 0.000 0.261 74 I C 0.251 176.394 176.117 0.044 0.000 1.212 74 I CA 1.376 62.720 61.300 0.074 0.000 1.453 74 I CB 0.366 38.372 38.000 0.011 0.000 1.092 74 I HN 0.208 nan 8.210 nan 0.000 0.452 75 D N 0.325 120.736 120.400 0.019 0.000 2.339 75 D HA 0.003 4.643 4.640 0.000 0.000 0.217 75 D C -0.074 176.230 176.300 0.007 0.000 1.050 75 D CA 0.654 54.661 54.000 0.011 0.000 0.856 75 D CB 0.265 41.067 40.800 0.004 0.000 0.922 75 D HN 0.278 nan 8.370 nan 0.000 0.518 76 D N 0.010 120.413 120.400 0.005 0.000 2.914 76 D HA 0.025 4.665 4.640 0.000 0.000 0.236 76 D C 1.101 177.391 176.300 -0.016 0.000 1.405 76 D CA -0.171 53.825 54.000 -0.006 0.000 0.900 76 D CB -0.158 40.638 40.800 -0.008 0.000 1.518 76 D HN -0.112 nan 8.370 nan 0.000 0.548 77 L N 1.258 122.466 121.223 -0.025 0.000 2.083 77 L HA -0.099 4.241 4.340 0.000 0.000 0.209 77 L C 2.468 179.299 176.870 -0.066 0.000 1.083 77 L CA 1.078 55.884 54.840 -0.057 0.000 0.752 77 L CB -0.188 41.813 42.059 -0.096 0.000 0.899 77 L HN 0.213 nan 8.230 nan 0.000 0.433 78 K N 0.079 120.447 120.400 -0.053 0.000 2.009 78 K HA -0.176 4.144 4.320 0.000 0.000 0.210 78 K C 2.025 178.604 176.600 -0.035 0.000 1.049 78 K CA 2.132 58.391 56.287 -0.047 0.000 0.929 78 K CB -0.157 32.322 32.500 -0.035 0.000 0.714 78 K HN 0.139 nan 8.250 nan 0.000 0.440 79 T N -0.393 114.145 114.554 -0.026 0.000 2.812 79 T HA -0.043 4.307 4.350 0.000 0.000 0.264 79 T C 1.780 176.467 174.700 -0.022 0.000 1.042 79 T CA 1.197 63.285 62.100 -0.020 0.000 1.140 79 T CB -0.489 68.370 68.868 -0.014 0.000 0.870 79 T HN 0.533 nan 8.240 nan 0.000 0.445 80 G N 1.330 110.115 108.800 -0.026 0.000 2.448 80 G HA2 -0.045 3.915 3.960 0.000 0.000 0.219 80 G HA3 -0.045 3.915 3.960 0.000 0.000 0.219 80 G C 1.058 175.938 174.900 -0.032 0.000 1.127 80 G CA 0.451 45.536 45.100 -0.025 0.000 0.766 80 G HN 0.519 nan 8.290 nan 0.000 0.552 81 L N 0.030 121.225 121.223 -0.046 0.000 3.014 81 L HA 0.338 4.678 4.340 0.000 0.000 0.263 81 L C 1.993 178.844 176.870 -0.032 0.000 1.207 81 L CA -0.201 54.608 54.840 -0.051 0.000 1.017 81 L CB 0.158 42.158 42.059 -0.099 0.000 1.360 81 L HN 0.147 nan 8.230 nan 0.000 0.560 82 M N -0.903 118.683 119.600 -0.023 0.000 2.296 82 M HA -0.117 4.363 4.480 0.000 0.000 0.265 82 M C 1.628 177.923 176.300 -0.009 0.000 1.064 82 M CA 1.532 56.824 55.300 -0.013 0.000 1.109 82 M CB -0.492 32.098 32.600 -0.017 0.000 1.396 82 M HN 0.149 nan 8.290 nan 0.000 0.430 83 E N 1.332 121.527 120.200 -0.008 0.000 2.031 83 E HA -0.147 4.203 4.350 0.000 0.000 0.193 83 E C 1.939 178.554 176.600 0.025 0.000 0.994 83 E CA 1.233 57.632 56.400 -0.002 0.000 0.800 83 E CB -0.436 29.265 29.700 0.002 0.000 0.752 83 E HN 0.245 nan 8.360 nan 0.000 0.447 84 L N 0.376 121.625 121.223 0.044 0.000 2.093 84 L HA -0.065 4.275 4.340 0.000 0.000 0.208 84 L C 2.335 179.317 176.870 0.186 0.000 1.085 84 L CA 1.473 56.383 54.840 0.117 0.000 0.755 84 L CB -0.975 41.134 42.059 0.084 0.000 0.904 84 L HN 0.097 nan 8.230 nan 0.000 0.435 85 S N -0.723 115.039 115.700 0.103 0.000 2.370 85 S HA -0.262 4.209 4.470 0.000 0.000 0.226 85 S C 2.012 176.720 174.600 0.181 0.000 1.033 85 S CA 1.666 59.959 58.200 0.156 0.000 1.011 85 S CB -0.101 63.150 63.200 0.086 0.000 0.852 85 S HN 0.502 nan 8.310 nan 0.000 0.457 86 E N 0.651 120.885 120.200 0.057 0.000 2.274 86 E HA -0.040 4.310 4.350 0.000 0.000 0.194 86 E C 2.130 178.712 176.600 -0.029 0.000 0.996 86 E CA 0.834 57.199 56.400 -0.058 0.000 0.840 86 E CB -0.257 29.315 29.700 -0.213 0.000 0.772 86 E HN 0.540 nan 8.360 nan 0.000 0.491 87 Q N -0.685 119.135 119.800 0.034 0.000 2.079 87 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 87 Q C 1.376 177.352 176.000 -0.039 0.000 0.974 87 Q CA 1.549 57.349 55.803 -0.004 0.000 0.840 87 Q CB -0.050 28.690 28.738 0.004 0.000 0.898 87 Q HN 0.515 nan 8.270 nan 0.000 0.430 88 H N -0.665 118.440 119.070 0.058 0.000 2.502 88 H HA 0.077 4.633 4.556 0.000 0.000 0.283 88 H C 1.611 176.849 175.328 -0.149 0.000 1.015 88 H CA 0.959 57.051 56.048 0.073 0.000 1.298 88 H CB 0.139 30.089 29.762 0.314 0.000 1.411 88 H HN 0.339 nan 8.280 nan 0.000 0.556 89 A N 0.136 122.836 122.820 -0.200 0.000 1.823 89 A HA -0.117 4.203 4.320 0.000 0.000 0.214 89 A C 1.792 179.246 177.584 -0.218 0.000 1.225 89 A CA 1.166 52.811 52.037 -0.655 0.000 0.604 89 A CB -1.005 17.788 19.000 -0.345 0.000 0.878 89 A HN 0.437 nan 8.150 nan 0.000 0.450 90 Y N -0.712 119.442 120.300 -0.243 0.000 2.220 90 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 90 Y C 2.599 178.415 175.900 -0.140 0.000 1.129 90 Y CA 1.583 59.588 58.100 -0.158 0.000 1.161 90 Y CB 0.018 38.416 38.460 -0.105 0.000 0.997 90 Y HN 0.286 nan 8.280 nan 0.000 0.522 91 K N 0.263 120.685 120.400 0.037 0.000 2.098 91 K HA 0.020 4.340 4.320 0.000 0.000 0.203 91 K C 1.537 178.068 176.600 -0.116 0.000 1.051 91 K CA 0.830 57.090 56.287 -0.044 0.000 0.957 91 K CB 0.015 32.480 32.500 -0.059 0.000 0.738 91 K HN 0.209 nan 8.250 nan 0.000 0.447 92 L N -0.572 120.559 121.223 -0.153 0.000 2.425 92 L HA 0.220 4.560 4.340 0.000 0.000 0.215 92 L C 0.405 177.205 176.870 -0.117 0.000 1.065 92 L CA -0.175 54.550 54.840 -0.191 0.000 0.842 92 L CB 0.110 41.981 42.059 -0.313 0.000 1.033 92 L HN 0.067 nan 8.230 nan 0.000 0.474 93 R N 0.695 121.124 120.500 -0.118 0.000 3.422 93 R HA -0.126 4.214 4.340 0.000 0.000 0.267 93 R C -0.641 175.681 176.300 0.037 0.000 1.074 93 R CA 0.020 56.063 56.100 -0.095 0.000 0.718 93 R CB -2.093 28.160 30.300 -0.078 0.000 1.157 93 R HN 0.125 nan 8.270 nan 0.000 0.440 94 V N 1.406 121.294 119.914 -0.042 0.000 2.470 94 V HA 0.008 4.128 4.120 0.000 0.000 0.276 94 V C 0.968 177.015 176.094 -0.078 0.000 1.040 94 V CA -0.267 61.835 62.300 -0.329 0.000 1.008 94 V CB 1.271 32.735 31.823 -0.599 0.000 0.990 94 V HN 0.122 nan 8.190 nan 0.000 0.477 95 D N 7.363 127.782 120.400 0.032 0.000 2.487 95 D HA 0.071 4.711 4.640 0.000 0.000 0.243 95 D C -1.458 174.685 176.300 -0.261 0.000 1.154 95 D CA -1.665 52.344 54.000 0.015 0.000 0.876 95 D CB 1.712 42.562 40.800 0.084 0.000 1.161 95 D HN 0.242 nan 8.370 nan 0.000 0.478 96 P HA -0.159 nan 4.420 nan 0.000 0.219 96 P C 1.335 178.460 177.300 -0.292 0.000 1.146 96 P CA 1.235 64.101 63.100 -0.390 0.000 0.808 96 P CB 0.014 31.642 31.700 -0.120 0.000 0.779 97 S N -0.527 115.073 115.700 -0.166 0.000 2.402 97 S HA -0.233 4.237 4.470 0.000 0.000 0.233 97 S C 1.814 176.333 174.600 -0.134 0.000 1.030 97 S CA 1.380 59.522 58.200 -0.098 0.000 1.003 97 S CB -1.504 61.665 63.200 -0.052 0.000 0.813 97 S HN 0.187 nan 8.310 nan 0.000 0.477 98 N N 1.016 119.573 118.700 -0.238 0.000 2.364 98 N HA -0.010 4.730 4.740 0.000 0.000 0.183 98 N C 1.097 176.477 175.510 -0.217 0.000 1.022 98 N CA 1.096 54.002 53.050 -0.240 0.000 0.883 98 N CB -0.463 37.846 38.487 -0.297 0.000 0.965 98 N HN 0.435 nan 8.380 nan 0.000 0.438 99 F N 1.825 121.715 119.950 -0.101 0.000 2.146 99 F HA -0.048 4.479 4.527 0.000 0.000 0.298 99 F C 2.337 178.079 175.800 -0.096 0.000 1.096 99 F CA 0.772 58.705 58.000 -0.112 0.000 1.275 99 F CB -0.585 38.327 39.000 -0.147 0.000 1.008 99 F HN -0.102 nan 8.300 nan 0.000 0.480 100 K N 0.455 120.904 120.400 0.082 0.000 2.074 100 K HA -0.198 4.122 4.320 0.000 0.000 0.209 100 K C 2.048 178.638 176.600 -0.017 0.000 1.048 100 K CA 1.748 58.049 56.287 0.024 0.000 0.926 100 K CB -0.469 32.027 32.500 -0.006 0.000 0.713 100 K HN 0.228 nan 8.250 nan 0.000 0.444 101 I N 0.327 120.831 120.570 -0.109 0.000 2.179 101 I HA -0.265 3.905 4.170 0.000 0.000 0.242 101 I C 2.219 178.252 176.117 -0.141 0.000 1.088 101 I CA 0.684 61.815 61.300 -0.283 0.000 1.357 101 I CB -0.288 37.418 38.000 -0.491 0.000 1.051 101 I HN 0.145 nan 8.210 nan 0.000 0.409 102 L N 1.393 122.592 121.223 -0.039 0.000 2.042 102 L HA -0.214 4.126 4.340 0.000 0.000 0.210 102 L C 2.094 178.990 176.870 0.042 0.000 1.076 102 L CA 1.941 56.801 54.840 0.034 0.000 0.749 102 L CB -1.099 41.017 42.059 0.095 0.000 0.893 102 L HN 0.196 nan 8.230 nan 0.000 0.432 103 N N -0.924 117.807 118.700 0.051 0.000 2.104 103 N HA -0.242 4.498 4.740 0.000 0.000 0.190 103 N C 1.910 177.474 175.510 0.091 0.000 1.024 103 N CA 1.548 54.629 53.050 0.053 0.000 0.853 103 N CB -0.495 38.020 38.487 0.047 0.000 1.008 103 N HN 0.597 nan 8.380 nan 0.000 0.424 104 H N 0.328 119.404 119.070 0.011 0.000 2.290 104 H HA -0.003 4.553 4.556 0.000 0.000 0.298 104 H C 1.954 177.310 175.328 0.046 0.000 1.087 104 H CA 1.840 57.914 56.048 0.043 0.000 1.291 104 H CB -0.607 29.186 29.762 0.052 0.000 1.369 104 H HN 0.166 nan 8.280 nan 0.000 0.492 105 C N 0.079 119.362 119.300 -0.029 0.000 2.413 105 C HA -0.086 4.374 4.460 0.000 0.000 0.277 105 C C 2.985 177.924 174.990 -0.085 0.000 1.265 105 C CA 1.016 59.994 59.018 -0.066 0.000 1.752 105 C CB -1.115 26.658 27.740 0.055 0.000 1.998 105 C HN 0.584 nan 8.230 nan 0.000 0.489 106 I N 0.482 121.021 120.570 -0.051 0.000 2.315 106 I HA -0.184 3.986 4.170 0.000 0.000 0.248 106 I C 2.355 178.381 176.117 -0.152 0.000 1.117 106 I CA 1.375 62.639 61.300 -0.061 0.000 1.404 106 I CB -0.382 37.608 38.000 -0.018 0.000 1.071 106 I HN 0.330 nan 8.210 nan 0.000 0.419 107 L N -0.128 120.992 121.223 -0.172 0.000 2.083 107 L HA -0.192 4.148 4.340 0.000 0.000 0.209 107 L C 2.577 179.218 176.870 -0.381 0.000 1.083 107 L CA 1.018 55.673 54.840 -0.307 0.000 0.752 107 L CB -0.656 41.334 42.059 -0.116 0.000 0.899 107 L HN 0.107 nan 8.230 nan 0.000 0.433 108 V N -0.697 119.049 119.914 -0.279 0.000 2.307 108 V HA -0.217 3.903 4.120 0.000 0.000 0.245 108 V C 2.461 178.460 176.094 -0.159 0.000 1.045 108 V CA 1.392 63.566 62.300 -0.210 0.000 1.024 108 V CB -0.186 31.495 31.823 -0.236 0.000 0.651 108 V HN 0.173 nan 8.190 nan 0.000 0.449 109 V N 0.060 119.894 119.914 -0.134 0.000 2.255 109 V HA -0.297 3.823 4.120 0.000 0.000 0.247 109 V C 2.222 178.265 176.094 -0.086 0.000 1.051 109 V CA 2.407 64.660 62.300 -0.079 0.000 1.018 109 V CB -0.600 31.202 31.823 -0.034 0.000 0.641 109 V HN 0.438 nan 8.190 nan 0.000 0.445 110 I N 0.146 120.618 120.570 -0.163 0.000 2.335 110 I HA -0.248 3.922 4.170 0.000 0.000 0.251 110 I C 2.672 178.675 176.117 -0.189 0.000 1.129 110 I CA 1.781 62.987 61.300 -0.156 0.000 1.402 110 I CB -0.330 37.419 38.000 -0.418 0.000 1.069 110 I HN 0.334 nan 8.210 nan 0.000 0.424 111 S N 0.015 115.538 115.700 -0.295 0.000 2.371 111 S HA -0.177 4.293 4.470 0.000 0.000 0.224 111 S C 2.267 176.865 174.600 -0.004 0.000 1.029 111 S CA 1.903 60.066 58.200 -0.060 0.000 0.978 111 S CB -0.495 62.727 63.200 0.037 0.000 0.833 111 S HN 0.624 nan 8.310 nan 0.000 0.466 112 T N 0.596 115.125 114.554 -0.043 0.000 2.684 112 T HA -0.100 4.251 4.350 0.000 0.000 0.267 112 T C 1.878 176.521 174.700 -0.094 0.000 1.036 112 T CA 1.664 63.736 62.100 -0.047 0.000 1.148 112 T CB -0.544 68.293 68.868 -0.052 0.000 0.863 112 T HN 0.435 nan 8.240 nan 0.000 0.436 113 M N -0.238 119.286 119.600 -0.127 0.000 2.334 113 M HA 0.274 4.754 4.480 0.000 0.000 0.266 113 M C 0.154 176.078 176.300 -0.627 0.000 1.082 113 M CA 1.034 56.108 55.300 -0.376 0.000 1.141 113 M CB 0.172 32.571 32.600 -0.334 0.000 1.380 113 M HN 0.194 nan 8.290 nan 0.000 0.440 114 F N -0.255 119.679 119.950 -0.027 0.000 2.593 114 F HA 0.301 4.828 4.527 0.000 0.000 0.336 114 F C -1.782 174.059 175.800 0.068 0.000 1.491 114 F CA -1.765 56.242 58.000 0.011 0.000 1.114 114 F CB 0.157 39.161 39.000 0.006 0.000 1.468 114 F HN -0.109 nan 8.300 nan 0.000 0.579 115 P HA -0.182 nan 4.420 nan 0.000 0.219 115 P C 0.927 178.322 177.300 0.159 0.000 1.146 115 P CA 1.524 64.715 63.100 0.151 0.000 0.808 115 P CB 0.337 32.083 31.700 0.075 0.000 0.779 116 K N 0.119 120.603 120.400 0.140 0.000 2.076 116 K HA -0.086 4.234 4.320 0.000 0.000 0.204 116 K C 2.144 178.823 176.600 0.132 0.000 1.051 116 K CA 1.186 57.541 56.287 0.114 0.000 0.949 116 K CB -0.309 32.244 32.500 0.088 0.000 0.726 116 K HN 0.091 nan 8.250 nan 0.000 0.443 117 E N 0.209 120.518 120.200 0.183 0.000 2.112 117 E HA -0.062 4.288 4.350 0.000 0.000 0.190 117 E C 0.115 176.838 176.600 0.205 0.000 0.979 117 E CA 0.510 57.010 56.400 0.167 0.000 0.814 117 E CB 0.014 29.815 29.700 0.169 0.000 0.762 117 E HN 0.107 nan 8.360 nan 0.000 0.460 118 F N 2.794 122.798 119.950 0.089 0.000 2.659 118 F HA 0.114 4.641 4.527 -0.000 0.000 0.360 118 F C 0.263 176.117 175.800 0.090 0.000 1.218 118 F CA -0.596 57.450 58.000 0.077 0.000 1.317 118 F CB -0.796 38.248 39.000 0.074 0.000 1.697 118 F HN -0.186 nan 8.300 nan 0.000 0.637 119 T N 1.110 115.611 114.554 -0.089 0.000 2.788 119 T HA 0.231 4.581 4.350 0.000 0.000 0.287 119 T C -1.584 172.989 174.700 -0.211 0.000 1.007 119 T CA -1.457 60.584 62.100 -0.100 0.000 1.005 119 T CB 1.063 69.906 68.868 -0.041 0.000 1.012 119 T HN 0.126 nan 8.240 nan 0.000 0.530 120 P HA -0.052 nan 4.420 nan 0.000 0.215 120 P C 1.268 178.485 177.300 -0.138 0.000 1.153 120 P CA 1.081 64.094 63.100 -0.146 0.000 0.853 120 P CB 0.004 31.642 31.700 -0.103 0.000 0.788 121 E N -0.167 119.976 120.200 -0.096 0.000 2.077 121 E HA -0.139 4.211 4.350 0.000 0.000 0.193 121 E C 2.147 178.711 176.600 -0.060 0.000 0.989 121 E CA 1.469 57.830 56.400 -0.066 0.000 0.800 121 E CB -0.929 28.746 29.700 -0.042 0.000 0.746 121 E HN 0.158 nan 8.360 nan 0.000 0.452 122 A N 0.550 123.318 122.820 -0.087 0.000 1.933 122 A HA -0.251 4.069 4.320 0.000 0.000 0.218 122 A C 2.002 179.553 177.584 -0.055 0.000 1.175 122 A CA 1.871 53.875 52.037 -0.055 0.000 0.628 122 A CB -0.832 18.149 19.000 -0.030 0.000 0.814 122 A HN 0.459 nan 8.150 nan 0.000 0.444 123 H N -1.106 117.705 119.070 -0.432 0.000 2.290 123 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 123 H C 2.113 177.399 175.328 -0.070 0.000 1.087 123 H CA 1.744 57.531 56.048 -0.434 0.000 1.291 123 H CB -0.045 29.320 29.762 -0.662 0.000 1.369 123 H HN 0.213 nan 8.280 nan 0.000 0.492 124 V N 0.010 119.959 119.914 0.058 0.000 2.332 124 V HA -0.255 3.865 4.120 0.000 0.000 0.248 124 V C 2.243 178.389 176.094 0.088 0.000 1.055 124 V CA 2.375 64.698 62.300 0.039 0.000 1.038 124 V CB -0.502 31.300 31.823 -0.035 0.000 0.651 124 V HN 0.500 nan 8.190 nan 0.000 0.450 125 S N -0.218 115.526 115.700 0.073 0.000 2.355 125 S HA -0.141 4.329 4.470 0.000 0.000 0.222 125 S C 1.711 176.399 174.600 0.146 0.000 1.031 125 S CA 1.816 60.063 58.200 0.080 0.000 0.993 125 S CB -0.420 62.802 63.200 0.036 0.000 0.859 125 S HN 0.524 nan 8.310 nan 0.000 0.453 126 L N 2.029 123.364 121.223 0.187 0.000 2.056 126 L HA -0.078 4.262 4.340 0.000 0.000 0.207 126 L C 1.917 178.969 176.870 0.303 0.000 1.078 126 L CA 1.841 56.846 54.840 0.275 0.000 0.749 126 L CB -0.740 41.516 42.059 0.328 0.000 0.901 126 L HN 0.174 nan 8.230 nan 0.000 0.433 127 D N -0.761 119.802 120.400 0.273 0.000 2.123 127 D HA -0.221 4.419 4.640 0.000 0.000 0.196 127 D C 2.151 178.537 176.300 0.143 0.000 0.992 127 D CA 1.380 55.513 54.000 0.221 0.000 0.833 127 D CB 0.076 41.034 40.800 0.263 0.000 0.954 127 D HN 0.256 nan 8.370 nan 0.000 0.455 128 K N -0.946 119.537 120.400 0.139 0.000 2.097 128 K HA -0.136 4.184 4.320 0.000 0.000 0.206 128 K C 2.044 178.709 176.600 0.109 0.000 1.049 128 K CA 1.002 57.348 56.287 0.098 0.000 0.933 128 K CB -0.309 32.243 32.500 0.087 0.000 0.717 128 K HN 0.234 nan 8.250 nan 0.000 0.442 129 F N 1.589 121.538 119.950 -0.001 0.000 2.113 129 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 129 F C 1.677 177.444 175.800 -0.055 0.000 1.103 129 F CA 1.209 59.189 58.000 -0.033 0.000 1.248 129 F CB -0.265 38.715 39.000 -0.033 0.000 0.999 129 F HN -0.136 nan 8.300 nan 0.000 0.475 130 L N -0.398 120.710 121.223 -0.191 0.000 2.141 130 L HA -0.181 4.159 4.340 0.000 0.000 0.209 130 L C 2.516 179.232 176.870 -0.256 0.000 1.094 130 L CA 1.201 55.838 54.840 -0.339 0.000 0.763 130 L CB -0.907 41.093 42.059 -0.098 0.000 0.908 130 L HN 0.119 nan 8.230 nan 0.000 0.437 131 S N 0.075 115.699 115.700 -0.127 0.000 2.382 131 S HA -0.120 4.350 4.470 0.000 0.000 0.228 131 S C 2.037 176.536 174.600 -0.168 0.000 1.027 131 S CA 1.216 59.351 58.200 -0.109 0.000 0.991 131 S CB -0.443 62.732 63.200 -0.042 0.000 0.823 131 S HN 0.620 nan 8.310 nan 0.000 0.469 132 G N 0.959 109.645 108.800 -0.190 0.000 2.408 132 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 132 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 132 G C 1.424 176.146 174.900 -0.296 0.000 1.150 132 G CA 0.816 45.800 45.100 -0.194 0.000 0.776 132 G HN 0.425 nan 8.290 nan 0.000 0.542 133 V N 1.442 121.077 119.914 -0.465 0.000 2.358 133 V HA -0.075 4.045 4.120 0.000 0.000 0.246 133 V C 3.313 179.113 176.094 -0.489 0.000 1.047 133 V CA 1.859 63.855 62.300 -0.506 0.000 1.035 133 V CB -0.701 30.720 31.823 -0.669 0.000 0.658 133 V HN 0.458 nan 8.190 nan 0.000 0.452 134 A N -0.256 122.287 122.820 -0.462 0.000 1.908 134 A HA -0.232 4.088 4.320 0.000 0.000 0.218 134 A C 2.169 179.509 177.584 -0.407 0.000 1.181 134 A CA 2.161 53.885 52.037 -0.522 0.000 0.627 134 A CB -0.602 18.249 19.000 -0.247 0.000 0.818 134 A HN 0.433 nan 8.150 nan 0.000 0.445 135 L N -0.368 120.695 121.223 -0.266 0.000 2.017 135 L HA -0.079 4.261 4.340 0.000 0.000 0.208 135 L C 2.814 179.559 176.870 -0.208 0.000 1.073 135 L CA 2.086 56.808 54.840 -0.196 0.000 0.745 135 L CB -0.799 41.178 42.059 -0.136 0.000 0.894 135 L HN 0.371 nan 8.230 nan 0.000 0.432 136 A N -0.829 121.852 122.820 -0.230 0.000 1.908 136 A HA -0.211 4.109 4.320 0.000 0.000 0.218 136 A C 2.294 179.754 177.584 -0.207 0.000 1.181 136 A CA 2.024 53.945 52.037 -0.193 0.000 0.627 136 A CB -0.903 17.975 19.000 -0.203 0.000 0.818 136 A HN 0.476 nan 8.150 nan 0.000 0.445 137 L N -1.086 119.919 121.223 -0.363 0.000 2.201 137 L HA -0.147 4.193 4.340 0.000 0.000 0.212 137 L C 2.885 179.666 176.870 -0.148 0.000 1.105 137 L CA 0.852 55.483 54.840 -0.349 0.000 0.775 137 L CB -0.337 41.187 42.059 -0.892 0.000 0.913 137 L HN 0.457 nan 8.230 nan 0.000 0.440 138 A N -0.989 121.652 122.820 -0.299 0.000 2.167 138 A HA -0.141 4.179 4.320 0.000 0.000 0.214 138 A C 1.957 179.500 177.584 -0.069 0.000 1.151 138 A CA 0.696 52.465 52.037 -0.447 0.000 0.735 138 A CB -0.206 18.569 19.000 -0.375 0.000 0.802 138 A HN 0.242 nan 8.150 nan 0.000 0.467 139 E N 0.793 120.995 120.200 0.003 0.000 2.136 139 E HA -0.197 4.153 4.350 0.000 0.000 0.202 139 E C 1.372 178.059 176.600 0.146 0.000 1.019 139 E CA 1.307 57.738 56.400 0.052 0.000 0.819 139 E CB -0.096 29.617 29.700 0.022 0.000 0.739 139 E HN 0.458 nan 8.360 nan 0.000 0.458 140 R N -0.501 120.157 120.500 0.263 0.000 2.466 140 R HA 0.084 4.424 4.340 0.000 0.000 0.279 140 R C 0.971 177.496 176.300 0.374 0.000 0.976 140 R CA -0.035 56.220 56.100 0.258 0.000 1.081 140 R CB -0.197 30.199 30.300 0.161 0.000 1.215 140 R HN 0.275 nan 8.270 nan 0.000 0.546 141 Y N 1.270 121.642 120.300 0.120 0.000 2.314 141 Y HA 0.064 4.614 4.550 -0.000 0.000 0.294 141 Y C 1.220 177.160 175.900 0.066 0.000 1.119 141 Y CA 0.406 58.572 58.100 0.109 0.000 1.179 141 Y CB 0.340 38.851 38.460 0.085 0.000 1.025 141 Y HN 0.062 nan 8.280 nan 0.000 0.541 142 R N 0.000 120.631 120.500 0.219 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.172 56.100 0.120 0.000 0.921 142 R CB 0.000 30.363 30.300 0.105 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535