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 3ksf_1_C DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.684 174.700 -0.027 0.000 1.109 3 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 4 I N 2.113 122.665 120.570 -0.030 0.000 2.418 4 I HA 0.400 4.569 4.170 -0.001 0.000 0.287 4 I C -0.202 175.897 176.117 -0.031 0.000 1.008 4 I CA -1.020 60.256 61.300 -0.039 0.000 1.104 4 I CB 1.478 39.445 38.000 -0.055 0.000 1.264 4 I HN 0.254 nan 8.210 nan 0.000 0.438 5 N N 7.270 125.950 118.700 -0.033 0.000 2.497 5 N HA 0.219 4.958 4.740 -0.001 0.000 0.268 5 N C -2.329 173.157 175.510 -0.041 0.000 1.171 5 N CA -1.117 51.913 53.050 -0.032 0.000 0.948 5 N CB 0.386 38.853 38.487 -0.033 0.000 1.069 5 N HN 0.284 nan 8.380 nan 0.000 0.460 6 P HA 0.003 nan 4.420 nan 0.000 0.264 6 P C -0.364 176.880 177.300 -0.093 0.000 1.183 6 P CA 0.413 63.488 63.100 -0.041 0.000 0.763 6 P CB 0.418 32.103 31.700 -0.024 0.000 0.807 7 T N 2.441 116.904 114.554 -0.152 0.000 2.845 7 T HA 0.187 4.536 4.350 -0.001 0.000 0.288 7 T C 0.332 174.820 174.700 -0.355 0.000 0.980 7 T CA -0.419 61.474 62.100 -0.343 0.000 1.071 7 T CB 0.095 68.551 68.868 -0.687 0.000 0.941 7 T HN 0.342 nan 8.240 nan 0.000 0.487 8 N N 2.190 120.709 118.700 -0.302 0.000 2.918 8 N HA 0.151 4.891 4.740 -0.001 0.000 0.247 8 N C 0.235 175.616 175.510 -0.216 0.000 1.117 8 N CA -0.335 52.601 53.050 -0.191 0.000 1.005 8 N CB 0.131 38.550 38.487 -0.112 0.000 1.297 8 N HN 0.534 nan 8.380 nan 0.000 0.513 9 Y N 0.974 121.184 120.300 -0.151 0.000 2.352 9 Y HA -0.136 4.413 4.550 -0.000 0.000 0.292 9 Y C 2.397 178.184 175.900 -0.187 0.000 1.136 9 Y CA 0.976 58.947 58.100 -0.215 0.000 1.227 9 Y CB -0.141 38.012 38.460 -0.511 0.000 0.991 9 Y HN 0.454 nan 8.280 nan 0.000 0.545 10 T N 0.175 114.710 114.554 -0.031 0.000 2.746 10 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 10 T C 1.956 176.657 174.700 0.002 0.000 1.039 10 T CA 1.347 63.439 62.100 -0.014 0.000 1.142 10 T CB -0.552 68.307 68.868 -0.015 0.000 0.866 10 T HN 0.176 nan 8.240 nan 0.000 0.444 11 L N 0.987 122.202 121.223 -0.014 0.000 2.056 11 L HA 0.126 4.466 4.340 -0.001 0.000 0.207 11 L C 2.111 178.981 176.870 -0.000 0.000 1.078 11 L CA 1.363 56.196 54.840 -0.012 0.000 0.749 11 L CB -0.852 41.189 42.059 -0.029 0.000 0.901 11 L HN 0.147 nan 8.230 nan 0.000 0.433 12 L N -0.266 120.957 121.223 0.001 0.000 2.046 12 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 12 L C 2.440 179.349 176.870 0.066 0.000 1.077 12 L CA 1.853 56.712 54.840 0.030 0.000 0.747 12 L CB -0.729 41.355 42.059 0.042 0.000 0.896 12 L HN 0.260 nan 8.230 nan 0.000 0.432 13 K N -0.722 119.729 120.400 0.084 0.000 2.097 13 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 13 K C 2.103 178.732 176.600 0.048 0.000 1.050 13 K CA 1.382 57.716 56.287 0.079 0.000 0.938 13 K CB -0.103 32.448 32.500 0.085 0.000 0.718 13 K HN 0.328 nan 8.250 nan 0.000 0.442 14 K N 0.873 121.293 120.400 0.034 0.000 2.097 14 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 14 K C 2.156 178.766 176.600 0.016 0.000 1.050 14 K CA 1.219 57.519 56.287 0.022 0.000 0.938 14 K CB 0.064 32.573 32.500 0.014 0.000 0.718 14 K HN 0.213 nan 8.250 nan 0.000 0.442 15 Q N -0.025 119.784 119.800 0.016 0.000 2.172 15 Q HA -0.039 4.301 4.340 -0.001 0.000 0.200 15 Q C 2.112 178.120 176.000 0.014 0.000 0.964 15 Q CA 1.021 56.830 55.803 0.010 0.000 0.855 15 Q CB -0.018 28.723 28.738 0.005 0.000 0.918 15 Q HN 0.284 nan 8.270 nan 0.000 0.444 16 A N 1.443 124.279 122.820 0.027 0.000 1.877 16 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 16 A C 2.344 179.938 177.584 0.016 0.000 1.186 16 A CA 1.598 53.653 52.037 0.030 0.000 0.620 16 A CB -0.887 18.146 19.000 0.054 0.000 0.822 16 A HN 0.381 nan 8.150 nan 0.000 0.443 17 A N -0.479 122.352 122.820 0.017 0.000 1.883 17 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 17 A C 2.449 180.031 177.584 -0.004 0.000 1.186 17 A CA 2.283 54.324 52.037 0.007 0.000 0.624 17 A CB -0.976 18.032 19.000 0.013 0.000 0.822 17 A HN 0.467 nan 8.150 nan 0.000 0.444 18 S N -0.541 115.158 115.700 -0.001 0.000 2.402 18 S HA -0.050 4.419 4.470 -0.001 0.000 0.229 18 S C 1.833 176.425 174.600 -0.013 0.000 1.021 18 S CA 1.050 59.246 58.200 -0.006 0.000 0.974 18 S CB -0.378 62.820 63.200 -0.003 0.000 0.800 18 S HN 0.513 nan 8.310 nan 0.000 0.484 19 L N 1.573 122.789 121.223 -0.011 0.000 2.017 19 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 19 L C 1.690 178.543 176.870 -0.029 0.000 1.073 19 L CA 1.594 56.425 54.840 -0.016 0.000 0.745 19 L CB -0.176 41.877 42.059 -0.010 0.000 0.894 19 L HN 0.416 nan 8.230 nan 0.000 0.432 20 I N -2.966 117.582 120.570 -0.037 0.000 3.889 20 I HA 0.182 4.351 4.170 -0.001 0.000 0.332 20 I C 0.596 176.657 176.117 -0.093 0.000 1.493 20 I CA -0.468 60.793 61.300 -0.065 0.000 1.158 20 I CB -0.077 37.880 38.000 -0.072 0.000 1.117 20 I HN 0.144 nan 8.210 nan 0.000 0.411 21 E N 2.454 122.616 120.200 -0.064 0.000 2.376 21 E HA -0.047 4.302 4.350 -0.001 0.000 0.266 21 E C -0.146 176.411 176.600 -0.072 0.000 1.009 21 E CA 0.263 56.626 56.400 -0.062 0.000 0.902 21 E CB 0.349 30.032 29.700 -0.027 0.000 0.972 21 E HN 0.431 nan 8.360 nan 0.000 0.439 22 D N 1.736 122.083 120.400 -0.088 0.000 2.911 22 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 22 D C -0.664 175.584 176.300 -0.087 0.000 1.041 22 D CA 1.007 54.991 54.000 -0.027 0.000 1.013 22 D CB -0.465 40.344 40.800 0.015 0.000 1.093 22 D HN 0.510 nan 8.370 nan 0.000 0.431 23 E N -0.409 119.639 120.200 -0.252 0.000 2.214 23 E HA 0.477 4.827 4.350 -0.001 0.000 0.274 23 E C 0.505 176.805 176.600 -0.501 0.000 0.977 23 E CA -0.231 56.047 56.400 -0.204 0.000 0.827 23 E CB 1.117 30.749 29.700 -0.114 0.000 1.130 23 E HN 0.340 nan 8.360 nan 0.000 0.394 24 H N -1.078 118.011 119.070 0.031 0.000 3.540 24 H HA 0.082 4.637 4.556 -0.001 0.000 0.259 24 H C -0.419 174.927 175.328 0.030 0.000 1.197 24 H CA -0.239 55.822 56.048 0.021 0.000 1.136 24 H CB 0.275 30.047 29.762 0.016 0.000 1.605 24 H HN 0.424 nan 8.280 nan 0.000 0.657 25 H N 1.515 120.605 119.070 0.033 0.000 2.944 25 H HA 0.047 4.603 4.556 -0.001 0.000 0.278 25 H C 1.538 176.841 175.328 -0.042 0.000 1.083 25 H CA -0.052 55.996 56.048 0.000 0.000 1.479 25 H CB 0.542 30.296 29.762 -0.013 0.000 1.486 25 H HN 0.241 nan 8.280 nan 0.000 0.493 26 M N 4.545 123.944 119.600 -0.334 0.000 2.082 26 M HA -0.201 4.278 4.480 -0.001 0.000 0.258 26 M C 0.915 177.048 176.300 -0.279 0.000 1.069 26 M CA 1.725 56.859 55.300 -0.276 0.000 1.102 26 M CB 0.014 32.467 32.600 -0.245 0.000 1.336 26 M HN 0.676 nan 8.290 nan 0.000 0.404 27 I N 0.723 121.070 120.570 -0.372 0.000 2.226 27 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 27 I C 2.745 178.872 176.117 0.016 0.000 1.100 27 I CA 1.596 62.814 61.300 -0.136 0.000 1.374 27 I CB -1.950 36.033 38.000 -0.028 0.000 1.057 27 I HN 0.371 nan 8.210 nan 0.000 0.413 28 A N 0.916 123.896 122.820 0.268 0.000 1.902 28 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 28 A C 2.395 179.979 177.584 0.000 0.000 1.181 28 A CA 1.372 53.489 52.037 0.133 0.000 0.623 28 A CB -0.741 18.345 19.000 0.144 0.000 0.818 28 A HN 0.363 nan 8.150 nan 0.000 0.443 29 I N -0.901 119.649 120.570 -0.035 0.000 2.226 29 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 29 I C 2.248 178.257 176.117 -0.180 0.000 1.100 29 I CA 0.898 62.138 61.300 -0.101 0.000 1.374 29 I CB -0.253 37.673 38.000 -0.122 0.000 1.057 29 I HN 0.227 nan 8.210 nan 0.000 0.413 30 L N 0.092 121.138 121.223 -0.296 0.000 2.056 30 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 30 L C 2.666 179.409 176.870 -0.212 0.000 1.078 30 L CA 1.657 56.167 54.840 -0.550 0.000 0.749 30 L CB -0.923 40.709 42.059 -0.712 0.000 0.901 30 L HN 0.109 nan 8.230 nan 0.000 0.433 31 S N -0.358 115.271 115.700 -0.119 0.000 2.348 31 S HA -0.160 4.310 4.470 -0.001 0.000 0.221 31 S C 1.798 176.374 174.600 -0.040 0.000 1.033 31 S CA 1.324 59.486 58.200 -0.063 0.000 1.010 31 S CB -0.350 62.810 63.200 -0.068 0.000 0.891 31 S HN 0.442 nan 8.310 nan 0.000 0.442 32 N N 0.946 119.620 118.700 -0.042 0.000 2.188 32 N HA 0.066 4.806 4.740 -0.001 0.000 0.184 32 N C 1.550 177.062 175.510 0.004 0.000 1.018 32 N CA 0.877 53.911 53.050 -0.027 0.000 0.858 32 N CB -0.314 38.155 38.487 -0.031 0.000 0.989 32 N HN 0.232 nan 8.380 nan 0.000 0.426 33 M N 0.416 120.031 119.600 0.025 0.000 2.229 33 M HA -0.031 4.449 4.480 -0.001 0.000 0.264 33 M C 2.085 178.491 176.300 0.176 0.000 1.063 33 M CA 0.852 56.214 55.300 0.105 0.000 1.114 33 M CB -1.188 31.494 32.600 0.137 0.000 1.387 33 M HN 0.181 nan 8.290 nan 0.000 0.420 34 S N 0.601 116.431 115.700 0.216 0.000 2.368 34 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 34 S C 2.128 176.731 174.600 0.004 0.000 1.030 34 S CA 1.284 59.564 58.200 0.133 0.000 0.999 34 S CB -0.708 62.544 63.200 0.086 0.000 0.844 34 S HN 0.423 nan 8.310 nan 0.000 0.459 35 A N 1.827 124.638 122.820 -0.014 0.000 1.873 35 A HA 0.130 4.450 4.320 -0.001 0.000 0.215 35 A C 2.256 179.830 177.584 -0.017 0.000 1.186 35 A CA 1.467 53.481 52.037 -0.038 0.000 0.616 35 A CB -0.951 18.020 19.000 -0.048 0.000 0.823 35 A HN 0.505 nan 8.150 nan 0.000 0.442 36 L N -0.200 121.026 121.223 0.005 0.000 2.079 36 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 36 L C 2.293 179.174 176.870 0.018 0.000 1.081 36 L CA 1.620 56.467 54.840 0.011 0.000 0.752 36 L CB -0.353 41.720 42.059 0.023 0.000 0.896 36 L HN 0.416 nan 8.230 nan 0.000 0.433 37 L N -0.785 120.458 121.223 0.034 0.000 2.056 37 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 37 L C 2.328 179.208 176.870 0.017 0.000 1.078 37 L CA 1.489 56.352 54.840 0.039 0.000 0.749 37 L CB -0.732 41.354 42.059 0.044 0.000 0.901 37 L HN 0.380 nan 8.230 nan 0.000 0.433 38 N N 0.186 118.882 118.700 -0.008 0.000 2.166 38 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 38 N C 1.311 176.812 175.510 -0.015 0.000 1.019 38 N CA 1.343 54.382 53.050 -0.019 0.000 0.856 38 N CB -0.024 38.431 38.487 -0.054 0.000 0.993 38 N HN 0.201 nan 8.380 nan 0.000 0.426 39 D N -0.860 119.529 120.400 -0.018 0.000 2.363 39 D HA 0.029 4.668 4.640 -0.001 0.000 0.220 39 D C 0.467 176.753 176.300 -0.023 0.000 0.994 39 D CA 0.536 54.523 54.000 -0.021 0.000 0.890 39 D CB -0.034 40.753 40.800 -0.023 0.000 0.906 39 D HN 0.376 nan 8.370 nan 0.000 0.530 40 N N -0.388 118.298 118.700 -0.022 0.000 2.143 40 N HA 0.112 4.851 4.740 -0.001 0.000 0.222 40 N C -0.168 175.306 175.510 -0.059 0.000 1.264 40 N CA -0.033 52.990 53.050 -0.044 0.000 0.897 40 N CB 1.832 40.289 38.487 -0.050 0.000 1.092 40 N HN 0.113 nan 8.380 nan 0.000 0.516 41 L N 1.520 122.732 121.223 -0.018 0.000 2.287 41 L HA 0.343 4.683 4.340 -0.001 0.000 0.287 41 L C -0.317 176.556 176.870 0.004 0.000 1.022 41 L CA -0.717 54.125 54.840 0.003 0.000 0.814 41 L CB 1.757 43.868 42.059 0.087 0.000 1.217 41 L HN -0.125 nan 8.230 nan 0.000 0.420 42 D N 2.057 122.446 120.400 -0.018 0.000 2.312 42 D HA 0.193 4.833 4.640 -0.001 0.000 0.248 42 D C 0.192 176.478 176.300 -0.023 0.000 1.086 42 D CA 0.100 54.088 54.000 -0.019 0.000 0.948 42 D CB 1.073 41.853 40.800 -0.032 0.000 1.162 42 D HN 0.379 nan 8.370 nan 0.000 0.446 43 Q N -0.193 119.596 119.800 -0.019 0.000 2.478 43 Q HA -0.162 4.178 4.340 -0.001 0.000 0.286 43 Q C -1.261 174.722 176.000 -0.028 0.000 1.299 43 Q CA 0.961 56.744 55.803 -0.034 0.000 0.826 43 Q CB -1.727 26.965 28.738 -0.075 0.000 1.199 43 Q HN 0.503 nan 8.270 nan 0.000 0.451 44 I N -3.019 117.572 120.570 0.036 0.000 2.730 44 I HA 0.627 4.796 4.170 -0.001 0.000 0.298 44 I C 0.805 176.995 176.117 0.122 0.000 1.089 44 I CA -0.549 60.813 61.300 0.103 0.000 1.041 44 I CB 2.058 40.165 38.000 0.178 0.000 1.235 44 I HN 0.092 nan 8.210 nan 0.000 0.423 45 N N 2.716 121.521 118.700 0.176 0.000 2.171 45 N HA 0.127 4.866 4.740 -0.001 0.000 0.212 45 N C -0.862 174.838 175.510 0.317 0.000 1.184 45 N CA -0.079 53.095 53.050 0.207 0.000 0.888 45 N CB 0.759 39.363 38.487 0.196 0.000 1.038 45 N HN 0.882 nan 8.380 nan 0.000 0.517 46 W N 0.567 121.916 121.300 0.083 0.000 3.800 46 W HA 0.522 5.182 4.660 -0.001 0.000 0.299 46 W C -2.124 174.430 176.519 0.058 0.000 1.231 46 W CA -0.735 56.653 57.345 0.072 0.000 1.232 46 W CB 1.340 30.824 29.460 0.040 0.000 1.291 46 W HN -0.155 nan 8.180 nan 0.000 0.514 47 V N 6.802 126.579 119.914 -0.230 0.000 2.711 47 V HA 0.972 5.091 4.120 -0.001 0.000 0.304 47 V C -0.460 175.266 176.094 -0.613 0.000 1.097 47 V CA 0.529 62.703 62.300 -0.210 0.000 0.906 47 V CB 1.116 32.873 31.823 -0.109 0.000 1.015 47 V HN 1.096 nan 8.190 nan 0.000 0.427 48 G N 4.979 113.460 108.800 -0.531 0.000 2.500 48 G HA2 0.634 4.593 3.960 -0.001 0.000 0.299 48 G HA3 0.634 4.593 3.960 -0.001 0.000 0.299 48 G C -1.914 172.691 174.900 -0.491 0.000 1.242 48 G CA -0.477 44.328 45.100 -0.491 0.000 0.859 48 G HN 0.697 nan 8.290 nan 0.000 0.481 49 F N -1.059 118.954 119.950 0.104 0.000 2.613 49 F HA 0.745 5.271 4.527 -0.001 0.000 0.314 49 F C -1.137 174.685 175.800 0.037 0.000 1.075 49 F CA -0.762 57.316 58.000 0.131 0.000 0.945 49 F CB 2.486 41.514 39.000 0.047 0.000 1.310 49 F HN 0.376 nan 8.300 nan 0.000 0.467 50 Y N 1.621 122.086 120.300 0.275 0.000 2.462 50 Y HA 0.684 5.233 4.550 -0.001 0.000 0.346 50 Y C -1.068 174.899 175.900 0.112 0.000 0.976 50 Y CA -0.961 57.232 58.100 0.154 0.000 1.044 50 Y CB 1.862 40.364 38.460 0.071 0.000 1.230 50 Y HN 0.268 nan 8.280 nan 0.000 0.455 51 L N 3.614 124.947 121.223 0.182 0.000 2.334 51 L HA 0.452 4.791 4.340 -0.001 0.000 0.276 51 L C -0.567 176.354 176.870 0.085 0.000 1.014 51 L CA -0.544 54.356 54.840 0.100 0.000 0.815 51 L CB 1.587 43.672 42.059 0.043 0.000 1.268 51 L HN 0.543 nan 8.230 nan 0.000 0.428 52 L N 3.324 124.575 121.223 0.048 0.000 2.361 52 L HA 0.351 4.690 4.340 -0.001 0.000 0.278 52 L C -0.535 176.354 176.870 0.031 0.000 1.113 52 L CA 0.237 55.097 54.840 0.033 0.000 0.849 52 L CB 0.181 42.241 42.059 0.003 0.000 1.155 52 L HN 0.689 nan 8.230 nan 0.000 0.452 53 E N 3.957 124.183 120.200 0.043 0.000 2.311 53 E HA 0.185 4.535 4.350 -0.001 0.000 0.281 53 E C -1.109 175.520 176.600 0.048 0.000 0.905 53 E CA -0.754 55.671 56.400 0.042 0.000 0.778 53 E CB 1.747 31.476 29.700 0.048 0.000 1.240 53 E HN 0.469 nan 8.360 nan 0.000 0.410 54 Q N 2.136 121.958 119.800 0.036 0.000 2.452 54 Q HA -0.242 4.098 4.340 -0.001 0.000 0.318 54 Q C -0.569 175.450 176.000 0.031 0.000 1.386 54 Q CA 0.645 56.468 55.803 0.033 0.000 0.872 54 Q CB -1.770 26.992 28.738 0.039 0.000 1.151 54 Q HN 0.698 nan 8.270 nan 0.000 0.417 55 N N -0.953 117.762 118.700 0.025 0.000 2.725 55 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 55 N C -0.240 175.285 175.510 0.024 0.000 1.103 55 N CA 1.862 54.924 53.050 0.020 0.000 0.707 55 N CB -0.670 37.826 38.487 0.014 0.000 1.043 55 N HN 0.900 nan 8.380 nan 0.000 0.553 56 E N -1.271 118.951 120.200 0.038 0.000 2.407 56 E HA 0.549 4.898 4.350 -0.001 0.000 0.279 56 E C -1.105 175.534 176.600 0.065 0.000 1.012 56 E CA -0.939 55.491 56.400 0.050 0.000 0.800 56 E CB 0.925 30.674 29.700 0.081 0.000 1.276 56 E HN 0.061 nan 8.360 nan 0.000 0.452 57 L N 2.050 123.310 121.223 0.063 0.000 2.292 57 L HA 0.451 4.790 4.340 -0.001 0.000 0.284 57 L C -0.775 176.208 176.870 0.188 0.000 1.065 57 L CA -0.906 53.999 54.840 0.108 0.000 0.806 57 L CB 0.708 42.786 42.059 0.032 0.000 1.175 57 L HN 0.505 nan 8.230 nan 0.000 0.431 58 I N 3.914 124.599 120.570 0.192 0.000 2.433 58 I HA 0.236 4.406 4.170 -0.001 0.000 0.292 58 I C -0.145 176.013 176.117 0.069 0.000 1.001 58 I CA -0.593 60.763 61.300 0.094 0.000 1.119 58 I CB 1.659 39.664 38.000 0.009 0.000 1.289 58 I HN 0.312 nan 8.210 nan 0.000 0.438 59 L N 5.744 126.923 121.223 -0.074 0.000 2.615 59 L HA 0.384 4.723 4.340 -0.001 0.000 0.284 59 L C 0.531 177.299 176.870 -0.169 0.000 1.237 59 L CA 1.048 55.651 54.840 -0.394 0.000 0.905 59 L CB -0.415 41.506 42.059 -0.231 0.000 1.149 59 L HN 0.772 nan 8.230 nan 0.000 0.499 60 G N 4.127 112.833 108.800 -0.157 0.000 3.175 60 G HA2 0.614 4.574 3.960 -0.001 0.000 0.255 60 G HA3 0.614 4.574 3.960 -0.001 0.000 0.255 60 G C -2.926 172.062 174.900 0.147 0.000 1.352 60 G CA -1.276 43.838 45.100 0.024 0.000 1.037 60 G HN 0.522 nan 8.290 nan 0.000 0.556 61 P HA 0.322 nan 4.420 nan 0.000 0.264 61 P C -0.926 176.451 177.300 0.128 0.000 1.183 61 P CA 0.460 63.583 63.100 0.038 0.000 0.763 61 P CB 0.207 31.901 31.700 -0.011 0.000 0.807 62 F N -0.352 119.488 119.950 -0.183 0.000 2.741 62 F HA 0.591 5.117 4.527 -0.001 0.000 0.313 62 F C -1.541 173.989 175.800 -0.451 0.000 1.153 62 F CA -1.163 56.548 58.000 -0.480 0.000 0.931 62 F CB 1.118 39.544 39.000 -0.956 0.000 1.335 62 F HN -0.001 nan 8.300 nan 0.000 0.460 63 Q N 1.461 121.029 119.800 -0.387 0.000 2.325 63 Q HA 0.708 5.048 4.340 -0.001 0.000 0.270 63 Q C -0.010 175.830 176.000 -0.265 0.000 1.020 63 Q CA -0.146 55.468 55.803 -0.314 0.000 0.785 63 Q CB 1.436 30.040 28.738 -0.224 0.000 1.259 63 Q HN 1.281 nan 8.270 nan 0.000 0.452 64 G N 1.631 110.361 108.800 -0.116 0.000 2.332 64 G HA2 0.017 3.976 3.960 -0.001 0.000 0.265 64 G HA3 0.017 3.976 3.960 -0.001 0.000 0.265 64 G C -1.439 173.513 174.900 0.087 0.000 1.329 64 G CA -0.918 44.149 45.100 -0.055 0.000 0.949 64 G HN 0.600 nan 8.290 nan 0.000 0.476 65 H N 0.929 120.271 119.070 0.454 0.000 2.495 65 H HA 0.551 5.106 4.556 -0.001 0.000 0.350 65 H C -2.040 173.546 175.328 0.431 0.000 1.202 65 H CA -1.044 55.228 56.048 0.374 0.000 1.322 65 H CB 0.709 30.609 29.762 0.230 0.000 1.544 65 H HN 0.341 nan 8.280 nan 0.000 0.565 66 P HA 0.028 nan 4.420 nan 0.000 0.263 66 P C -1.084 176.289 177.300 0.122 0.000 1.168 66 P CA 0.532 63.824 63.100 0.319 0.000 0.759 66 P CB 0.463 32.301 31.700 0.230 0.000 0.782 67 A N 2.786 125.589 122.820 -0.030 0.000 2.387 67 A HA 0.519 4.838 4.320 -0.001 0.000 0.303 67 A C -0.470 177.063 177.584 -0.084 0.000 1.145 67 A CA -0.568 51.362 52.037 -0.178 0.000 0.801 67 A CB 0.813 19.538 19.000 -0.459 0.000 1.342 67 A HN 0.547 nan 8.150 nan 0.000 0.440 68 C N 0.559 119.806 119.300 -0.089 0.000 2.653 68 C HA 0.288 4.748 4.460 -0.001 0.000 0.421 68 C C 2.005 177.027 174.990 0.053 0.000 1.334 68 C CA -0.135 58.875 59.018 -0.014 0.000 1.885 68 C CB -0.140 27.573 27.740 -0.045 0.000 2.645 68 C HN 0.555 nan 8.230 nan 0.000 0.601 69 V N 2.386 122.315 119.914 0.026 0.000 2.379 69 V HA -0.042 4.078 4.120 -0.001 0.000 0.243 69 V C 0.509 176.511 176.094 -0.154 0.000 1.035 69 V CA 1.456 63.702 62.300 -0.091 0.000 1.035 69 V CB -0.612 31.067 31.823 -0.241 0.000 0.673 69 V HN 0.833 nan 8.190 nan 0.000 0.457 70 H N -0.551 118.574 119.070 0.092 0.000 2.488 70 H HA 0.662 5.217 4.556 -0.001 0.000 0.322 70 H C -0.568 174.765 175.328 0.008 0.000 1.078 70 H CA -0.340 55.747 56.048 0.065 0.000 1.260 70 H CB 1.089 30.871 29.762 0.032 0.000 1.425 70 H HN 0.152 nan 8.280 nan 0.000 0.471 71 I N 5.089 125.705 120.570 0.076 0.000 2.439 71 I HA 0.262 4.431 4.170 -0.001 0.000 0.283 71 I C -2.543 173.555 176.117 -0.032 0.000 1.023 71 I CA -2.235 59.029 61.300 -0.060 0.000 1.100 71 I CB 2.160 40.001 38.000 -0.265 0.000 1.238 71 I HN 0.361 nan 8.210 nan 0.000 0.445 72 P HA 0.140 nan 4.420 nan 0.000 0.271 72 P C -0.272 177.010 177.300 -0.030 0.000 1.218 72 P CA -0.286 62.805 63.100 -0.016 0.000 0.780 72 P CB 0.465 32.155 31.700 -0.017 0.000 0.901 73 I N 1.710 122.271 120.570 -0.015 0.000 2.813 73 I HA 0.047 4.216 4.170 -0.001 0.000 0.287 73 I C 1.904 178.017 176.117 -0.007 0.000 1.196 73 I CA 1.078 62.369 61.300 -0.014 0.000 1.421 73 I CB -0.960 37.038 38.000 -0.004 0.000 1.365 73 I HN 0.791 nan 8.210 nan 0.000 0.591 74 G N 5.469 114.270 108.800 0.001 0.000 2.257 74 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 74 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 74 G C 0.482 175.402 174.900 0.034 0.000 0.984 74 G CA 0.098 45.211 45.100 0.022 0.000 0.626 74 G HN 0.598 nan 8.290 nan 0.000 0.540 75 K N 0.799 121.201 120.400 0.005 0.000 2.213 75 K HA 0.558 4.877 4.320 -0.001 0.000 0.270 75 K C 0.790 177.371 176.600 -0.032 0.000 1.002 75 K CA 0.107 56.394 56.287 0.000 0.000 0.868 75 K CB 1.530 34.013 32.500 -0.029 0.000 1.093 75 K HN 1.378 nan 8.250 nan 0.000 0.454 76 G N 0.382 109.191 108.800 0.016 0.000 2.760 76 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 76 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 76 G C 0.613 175.401 174.900 -0.187 0.000 1.359 76 G CA -0.503 44.549 45.100 -0.080 0.000 0.861 76 G HN 0.291 nan 8.290 nan 0.000 0.541 77 V N -0.232 119.384 119.914 -0.496 0.000 2.358 77 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 77 V C 3.077 178.986 176.094 -0.308 0.000 1.047 77 V CA 2.673 64.552 62.300 -0.702 0.000 1.035 77 V CB -0.854 30.509 31.823 -0.767 0.000 0.658 77 V HN 0.901 nan 8.190 nan 0.000 0.452 78 C N 0.879 120.009 119.300 -0.284 0.000 2.446 78 C HA -0.003 4.457 4.460 -0.001 0.000 0.277 78 C C 2.951 177.845 174.990 -0.161 0.000 1.275 78 C CA 0.803 59.679 59.018 -0.237 0.000 1.727 78 C CB -1.566 25.949 27.740 -0.375 0.000 2.010 78 C HN 0.671 nan 8.230 nan 0.000 0.486 79 G N -0.061 108.650 108.800 -0.148 0.000 2.422 79 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 79 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 79 G C 1.671 176.561 174.900 -0.017 0.000 1.146 79 G CA 1.632 46.686 45.100 -0.077 0.000 0.769 79 G HN 0.516 nan 8.290 nan 0.000 0.547 80 T N 1.366 115.934 114.554 0.023 0.000 2.904 80 T HA 0.165 4.514 4.350 -0.001 0.000 0.267 80 T C 2.784 177.520 174.700 0.060 0.000 1.059 80 T CA 1.067 63.225 62.100 0.097 0.000 1.137 80 T CB -0.166 68.873 68.868 0.284 0.000 0.879 80 T HN 0.351 nan 8.240 nan 0.000 0.467 81 A N 1.638 124.465 122.820 0.013 0.000 1.902 81 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 81 A C 2.633 180.214 177.584 -0.004 0.000 1.181 81 A CA 1.811 53.849 52.037 0.003 0.000 0.623 81 A CB -0.925 18.052 19.000 -0.038 0.000 0.818 81 A HN 0.481 nan 8.150 nan 0.000 0.443 82 V N -1.409 118.490 119.914 -0.026 0.000 2.407 82 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 82 V C 2.459 178.550 176.094 -0.004 0.000 1.041 82 V CA 2.202 64.481 62.300 -0.036 0.000 1.040 82 V CB -1.237 30.558 31.823 -0.048 0.000 0.671 82 V HN 0.654 nan 8.190 nan 0.000 0.455 83 S N 0.553 116.259 115.700 0.009 0.000 2.368 83 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 83 S C 1.900 176.521 174.600 0.035 0.000 1.030 83 S CA 1.768 59.981 58.200 0.022 0.000 0.999 83 S CB -0.707 62.509 63.200 0.026 0.000 0.844 83 S HN 0.742 nan 8.310 nan 0.000 0.459 84 E N 0.691 120.917 120.200 0.044 0.000 2.371 84 E HA 0.163 4.512 4.350 -0.001 0.000 0.194 84 E C 0.040 176.685 176.600 0.075 0.000 1.012 84 E CA -0.144 56.288 56.400 0.054 0.000 0.860 84 E CB 0.018 29.753 29.700 0.058 0.000 0.811 84 E HN 0.426 nan 8.360 nan 0.000 0.502 85 R N 0.298 120.846 120.500 0.079 0.000 3.641 85 R HA -0.193 4.146 4.340 -0.001 0.000 0.286 85 R C -0.506 175.914 176.300 0.201 0.000 1.153 85 R CA 0.674 56.862 56.100 0.147 0.000 0.775 85 R CB -1.632 28.792 30.300 0.207 0.000 1.215 85 R HN 0.083 nan 8.270 nan 0.000 0.474 86 R N -0.940 119.634 120.500 0.123 0.000 2.774 86 R HA 0.349 4.689 4.340 -0.001 0.000 0.272 86 R C -0.457 175.888 176.300 0.075 0.000 1.000 86 R CA -0.983 55.183 56.100 0.110 0.000 0.906 86 R CB 1.566 31.912 30.300 0.076 0.000 1.227 86 R HN -0.110 nan 8.270 nan 0.000 0.468 87 T N 2.751 117.343 114.554 0.064 0.000 2.928 87 T HA 0.050 4.399 4.350 -0.001 0.000 0.305 87 T C -0.226 174.487 174.700 0.022 0.000 1.035 87 T CA 0.036 62.152 62.100 0.028 0.000 1.145 87 T CB 0.432 69.308 68.868 0.012 0.000 0.963 87 T HN 0.184 nan 8.240 nan 0.000 0.545 88 Q N 2.366 122.166 119.800 -0.001 0.000 2.333 88 Q HA 0.454 4.793 4.340 -0.001 0.000 0.268 88 Q C -1.042 174.951 176.000 -0.012 0.000 1.007 88 Q CA -0.537 55.278 55.803 0.020 0.000 0.810 88 Q CB 2.140 30.885 28.738 0.012 0.000 1.264 88 Q HN 0.399 nan 8.270 nan 0.000 0.452 89 V N 3.022 122.954 119.914 0.030 0.000 2.326 89 V HA 0.332 4.452 4.120 -0.001 0.000 0.281 89 V C -0.124 176.019 176.094 0.082 0.000 1.015 89 V CA -0.742 61.581 62.300 0.037 0.000 0.823 89 V CB 1.664 33.519 31.823 0.053 0.000 1.009 89 V HN 0.458 nan 8.190 nan 0.000 0.436 90 V N 4.305 124.263 119.914 0.074 0.000 2.350 90 V HA 0.471 4.590 4.120 -0.001 0.000 0.276 90 V C 1.124 177.268 176.094 0.083 0.000 1.028 90 V CA 0.305 62.655 62.300 0.083 0.000 0.860 90 V CB 1.201 33.025 31.823 0.002 0.000 0.990 90 V HN 0.921 nan 8.190 nan 0.000 0.453 91 A N 3.283 126.146 122.820 0.072 0.000 1.975 91 A HA 0.087 4.407 4.320 -0.001 0.000 0.215 91 A C 0.870 178.464 177.584 0.017 0.000 1.170 91 A CA 0.927 52.995 52.037 0.053 0.000 0.656 91 A CB 0.029 19.056 19.000 0.046 0.000 0.821 91 A HN 0.728 nan 8.150 nan 0.000 0.449 92 D N -0.959 119.443 120.400 0.004 0.000 2.386 92 D HA 0.344 4.984 4.640 -0.001 0.000 0.247 92 D C 0.693 176.933 176.300 -0.101 0.000 1.336 92 D CA -0.310 53.668 54.000 -0.036 0.000 0.976 92 D CB 1.413 42.226 40.800 0.022 0.000 1.257 92 D HN -0.118 nan 8.370 nan 0.000 0.570 93 V N 3.332 123.075 119.914 -0.286 0.000 2.568 93 V HA -0.213 3.907 4.120 -0.001 0.000 0.253 93 V C 1.887 177.717 176.094 -0.440 0.000 1.072 93 V CA 1.363 63.381 62.300 -0.470 0.000 1.084 93 V CB -0.651 30.750 31.823 -0.704 0.000 0.676 93 V HN 0.645 nan 8.190 nan 0.000 0.469 94 H N -0.299 118.714 119.070 -0.095 0.000 2.559 94 H HA 0.027 4.583 4.556 -0.001 0.000 0.273 94 H C 1.962 177.298 175.328 0.014 0.000 1.000 94 H CA 0.754 56.788 56.048 -0.024 0.000 1.195 94 H CB 0.150 29.910 29.762 -0.004 0.000 1.368 94 H HN 0.481 nan 8.280 nan 0.000 0.592 95 Q N -0.249 119.600 119.800 0.082 0.000 2.319 95 Q HA 0.039 4.379 4.340 -0.001 0.000 0.209 95 Q C 0.068 176.102 176.000 0.058 0.000 0.884 95 Q CA -0.263 55.579 55.803 0.065 0.000 0.938 95 Q CB 0.123 28.888 28.738 0.045 0.000 1.098 95 Q HN 0.236 nan 8.270 nan 0.000 0.517 96 F N 3.049 122.955 119.950 -0.073 0.000 2.438 96 F HA 0.181 4.707 4.527 -0.000 0.000 0.360 96 F C 0.609 176.418 175.800 0.016 0.000 1.118 96 F CA -1.149 56.820 58.000 -0.053 0.000 1.164 96 F CB 0.465 39.391 39.000 -0.123 0.000 1.131 96 F HN -0.288 nan 8.300 nan 0.000 0.527 97 K N 4.870 125.088 120.400 -0.304 0.000 2.569 97 K HA 0.173 4.492 4.320 -0.001 0.000 0.280 97 K C 0.763 177.400 176.600 0.061 0.000 0.984 97 K CA 1.068 57.267 56.287 -0.146 0.000 1.064 97 K CB -0.089 32.257 32.500 -0.256 0.000 0.866 97 K HN 1.010 nan 8.250 nan 0.000 0.492 98 G N 3.917 112.775 108.800 0.097 0.000 2.372 98 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.297 98 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.297 98 G C -0.666 174.375 174.900 0.235 0.000 1.005 98 G CA 0.727 45.906 45.100 0.130 0.000 1.173 98 G HN 0.886 nan 8.290 nan 0.000 0.511 99 H N 0.111 119.265 119.070 0.140 0.000 2.877 99 H HA 0.594 5.150 4.556 -0.001 0.000 0.347 99 H C -0.608 174.762 175.328 0.069 0.000 1.042 99 H CA -0.782 55.334 56.048 0.113 0.000 1.276 99 H CB 1.342 31.209 29.762 0.174 0.000 1.681 99 H HN 0.243 nan 8.280 nan 0.000 0.521 100 I N 3.076 123.541 120.570 -0.175 0.000 2.603 100 I HA 0.458 4.627 4.170 -0.001 0.000 0.300 100 I C 0.733 176.799 176.117 -0.085 0.000 1.017 100 I CA -1.145 60.147 61.300 -0.014 0.000 1.098 100 I CB 1.839 39.807 38.000 -0.054 0.000 1.279 100 I HN 0.647 nan 8.210 nan 0.000 0.437 101 A N 2.882 125.770 122.820 0.114 0.000 2.547 101 A HA 0.035 4.355 4.320 -0.001 0.000 0.233 101 A C 0.728 178.303 177.584 -0.015 0.000 1.067 101 A CA 0.190 52.303 52.037 0.126 0.000 0.763 101 A CB 0.129 19.206 19.000 0.129 0.000 1.007 101 A HN 1.051 nan 8.150 nan 0.000 0.506 102 C N -0.387 118.898 119.300 -0.024 0.000 3.505 102 C HA 0.399 4.859 4.460 -0.001 0.000 0.571 102 C C 0.105 175.052 174.990 -0.073 0.000 1.337 102 C CA 0.717 59.682 59.018 -0.089 0.000 2.562 102 C CB -0.605 27.038 27.740 -0.163 0.000 3.703 102 C HN 0.974 nan 8.230 nan 0.000 0.526 103 D N 0.036 120.405 120.400 -0.051 0.000 2.473 103 D HA 0.578 5.217 4.640 -0.001 0.000 0.253 103 D C 0.792 177.101 176.300 0.014 0.000 1.233 103 D CA 0.415 54.393 54.000 -0.037 0.000 0.908 103 D CB 1.789 42.545 40.800 -0.074 0.000 1.170 103 D HN 0.306 nan 8.370 nan 0.000 0.558 104 A N 4.178 127.012 122.820 0.023 0.000 2.042 104 A HA -0.252 4.067 4.320 -0.001 0.000 0.222 104 A C 1.757 179.379 177.584 0.064 0.000 1.167 104 A CA 1.378 53.443 52.037 0.047 0.000 0.649 104 A CB -0.423 18.592 19.000 0.025 0.000 0.809 104 A HN 0.738 nan 8.150 nan 0.000 0.457 105 N N 0.233 118.963 118.700 0.050 0.000 2.300 105 N HA -0.025 4.715 4.740 -0.001 0.000 0.179 105 N C 0.169 175.717 175.510 0.063 0.000 1.016 105 N CA 0.527 53.613 53.050 0.059 0.000 0.876 105 N CB -0.143 38.380 38.487 0.060 0.000 0.979 105 N HN 0.307 nan 8.380 nan 0.000 0.432 106 S N 1.388 117.116 115.700 0.047 0.000 2.525 106 S HA 0.071 4.540 4.470 -0.001 0.000 0.285 106 S C 1.131 175.714 174.600 -0.029 0.000 1.283 106 S CA 0.108 58.318 58.200 0.018 0.000 1.072 106 S CB 1.041 64.233 63.200 -0.013 0.000 0.867 106 S HN 0.197 nan 8.310 nan 0.000 0.492 107 K N 1.233 121.611 120.400 -0.037 0.000 2.380 107 K HA 0.162 4.481 4.320 -0.001 0.000 0.200 107 K C 0.775 177.300 176.600 -0.124 0.000 1.201 107 K CA 0.444 56.678 56.287 -0.089 0.000 0.916 107 K CB -0.042 32.458 32.500 0.001 0.000 1.187 107 K HN 0.674 nan 8.250 nan 0.000 0.498 108 S N 0.279 115.958 115.700 -0.036 0.000 2.638 108 S HA 0.648 5.117 4.470 -0.001 0.000 0.302 108 S C -0.799 173.885 174.600 0.139 0.000 1.096 108 S CA -0.711 57.505 58.200 0.028 0.000 0.953 108 S CB 2.966 66.193 63.200 0.046 0.000 1.107 108 S HN 0.150 nan 8.310 nan 0.000 0.503 109 E N -0.158 120.155 120.200 0.189 0.000 2.380 109 E HA 0.546 4.896 4.350 -0.001 0.000 0.281 109 E C -2.110 174.468 176.600 -0.037 0.000 0.999 109 E CA -0.727 55.747 56.400 0.124 0.000 0.800 109 E CB 2.020 31.685 29.700 -0.057 0.000 1.228 109 E HN 0.771 nan 8.360 nan 0.000 0.436 110 I N 3.418 123.796 120.570 -0.321 0.000 2.533 110 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 110 I C -1.745 174.202 176.117 -0.282 0.000 1.056 110 I CA -0.805 60.259 61.300 -0.393 0.000 1.057 110 I CB 1.691 39.229 38.000 -0.770 0.000 1.240 110 I HN 0.333 nan 8.210 nan 0.000 0.423 111 V N 7.506 127.312 119.914 -0.181 0.000 2.531 111 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 111 V C -0.552 175.492 176.094 -0.084 0.000 1.034 111 V CA -0.620 61.603 62.300 -0.129 0.000 0.865 111 V CB 1.799 33.549 31.823 -0.122 0.000 0.995 111 V HN 0.462 nan 8.190 nan 0.000 0.424 112 V N 6.903 126.780 119.914 -0.062 0.000 2.409 112 V HA 0.423 4.542 4.120 -0.001 0.000 0.291 112 V C -2.470 173.631 176.094 0.013 0.000 1.020 112 V CA -2.114 60.179 62.300 -0.012 0.000 0.848 112 V CB 2.009 33.828 31.823 -0.006 0.000 0.990 112 V HN 0.702 nan 8.190 nan 0.000 0.430 113 P HA 0.335 nan 4.420 nan 0.000 0.271 113 P C -0.651 176.596 177.300 -0.088 0.000 1.216 113 P CA 0.018 63.055 63.100 -0.106 0.000 0.776 113 P CB 0.631 32.228 31.700 -0.173 0.000 0.881 114 I N 3.347 123.803 120.570 -0.189 0.000 2.378 114 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 114 I C -0.204 175.781 176.117 -0.220 0.000 0.992 114 I CA -0.516 60.752 61.300 -0.052 0.000 1.154 114 I CB 0.633 38.652 38.000 0.032 0.000 1.315 114 I HN 0.177 nan 8.210 nan 0.000 0.448 115 F N 4.906 124.877 119.950 0.034 0.000 2.523 115 F HA 0.624 5.150 4.527 -0.001 0.000 0.329 115 F C 0.119 175.931 175.800 0.019 0.000 1.061 115 F CA -0.817 57.198 58.000 0.025 0.000 0.967 115 F CB 1.641 40.653 39.000 0.020 0.000 1.218 115 F HN 0.254 nan 8.300 nan 0.000 0.480 116 K N 1.510 122.039 120.400 0.215 0.000 2.588 116 K HA 0.203 4.523 4.320 -0.001 0.000 0.250 116 K C -1.453 175.216 176.600 0.115 0.000 0.972 116 K CA -0.454 55.908 56.287 0.124 0.000 0.821 116 K CB 1.014 33.554 32.500 0.067 0.000 1.249 116 K HN 0.722 nan 8.250 nan 0.000 0.442 117 D N 4.064 124.518 120.400 0.090 0.000 2.723 117 D HA -0.182 4.457 4.640 -0.001 0.000 0.236 117 D C -0.635 175.717 176.300 0.087 0.000 1.138 117 D CA 1.616 55.657 54.000 0.068 0.000 0.676 117 D CB -0.606 40.225 40.800 0.051 0.000 1.069 117 D HN 0.961 nan 8.370 nan 0.000 0.430 118 D N -1.803 118.666 120.400 0.114 0.000 3.046 118 D HA -0.212 4.427 4.640 -0.001 0.000 0.210 118 D C 0.196 176.657 176.300 0.269 0.000 1.124 118 D CA 1.353 55.428 54.000 0.124 0.000 0.986 118 D CB -0.780 40.046 40.800 0.043 0.000 1.118 118 D HN 0.523 nan 8.370 nan 0.000 0.416 119 K N 0.242 120.800 120.400 0.262 0.000 2.221 119 K HA 0.575 4.894 4.320 -0.001 0.000 0.258 119 K C 0.514 177.177 176.600 0.106 0.000 0.944 119 K CA -0.776 55.627 56.287 0.193 0.000 0.823 119 K CB 1.991 34.545 32.500 0.091 0.000 1.113 119 K HN -0.020 nan 8.250 nan 0.000 0.431 120 I N 4.529 125.054 120.570 -0.074 0.000 2.618 120 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 120 I C 1.333 177.351 176.117 -0.166 0.000 1.146 120 I CA 0.383 61.464 61.300 -0.365 0.000 1.425 120 I CB 0.318 38.102 38.000 -0.361 0.000 1.383 120 I HN 0.682 nan 8.210 nan 0.000 0.562 121 I N 2.151 122.627 120.570 -0.157 0.000 4.227 121 I HA 0.587 4.756 4.170 -0.001 0.000 0.334 121 I C 0.684 176.775 176.117 -0.044 0.000 1.341 121 I CA -0.136 61.123 61.300 -0.067 0.000 1.123 121 I CB 0.548 38.526 38.000 -0.037 0.000 1.097 121 I HN 0.644 nan 8.210 nan 0.000 0.399 122 G N 1.264 110.026 108.800 -0.064 0.000 2.323 122 G HA2 0.467 4.426 3.960 -0.001 0.000 0.291 122 G HA3 0.467 4.426 3.960 -0.001 0.000 0.291 122 G C -1.534 173.379 174.900 0.023 0.000 1.278 122 G CA 0.058 45.170 45.100 0.020 0.000 0.860 122 G HN 0.526 nan 8.290 nan 0.000 0.504 123 V N -2.567 117.430 119.914 0.138 0.000 3.087 123 V HA 0.867 4.986 4.120 -0.001 0.000 0.306 123 V C -1.096 175.114 176.094 0.193 0.000 1.187 123 V CA -1.104 61.265 62.300 0.116 0.000 0.999 123 V CB 1.610 33.458 31.823 0.042 0.000 1.049 123 V HN 1.726 nan 8.190 nan 0.000 0.431 124 L N 2.335 123.596 121.223 0.063 0.000 2.289 124 L HA 0.904 5.244 4.340 -0.001 0.000 0.285 124 L C -0.757 176.033 176.870 -0.133 0.000 1.049 124 L CA 0.514 55.233 54.840 -0.200 0.000 0.804 124 L CB 1.000 42.962 42.059 -0.160 0.000 1.195 124 L HN 1.009 nan 8.230 nan 0.000 0.428 125 D N 4.806 125.142 120.400 -0.106 0.000 2.629 125 D HA 0.547 5.187 4.640 -0.001 0.000 0.250 125 D C -1.282 175.082 176.300 0.107 0.000 1.126 125 D CA -0.106 53.920 54.000 0.042 0.000 0.852 125 D CB 1.172 42.105 40.800 0.221 0.000 1.335 125 D HN 0.539 nan 8.370 nan 0.000 0.518 126 I N 2.939 123.517 120.570 0.014 0.000 2.478 126 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 126 I C -0.726 175.504 176.117 0.188 0.000 1.042 126 I CA -0.894 60.465 61.300 0.099 0.000 1.067 126 I CB 1.913 39.877 38.000 -0.060 0.000 1.233 126 I HN 0.174 nan 8.210 nan 0.000 0.431 127 D N 5.244 125.830 120.400 0.310 0.000 2.181 127 D HA 0.712 5.352 4.640 -0.001 0.000 0.248 127 D C -0.484 175.991 176.300 0.292 0.000 1.020 127 D CA -0.224 53.933 54.000 0.261 0.000 0.891 127 D CB 2.649 43.549 40.800 0.167 0.000 1.187 127 D HN 0.592 nan 8.370 nan 0.000 0.443 128 A N 1.881 124.826 122.820 0.208 0.000 2.414 128 A HA 0.558 4.877 4.320 -0.001 0.000 0.306 128 A C -2.255 175.354 177.584 0.042 0.000 1.054 128 A CA -1.299 50.787 52.037 0.082 0.000 0.724 128 A CB 2.153 21.087 19.000 -0.110 0.000 1.267 128 A HN 0.296 nan 8.150 nan 0.000 0.418 129 P HA 0.111 nan 4.420 nan 0.000 0.249 129 P C -0.034 177.273 177.300 0.013 0.000 1.241 129 P CA 0.642 63.762 63.100 0.034 0.000 0.781 129 P CB -0.509 31.218 31.700 0.045 0.000 1.088 130 I N -3.685 116.874 120.570 -0.017 0.000 2.934 130 I HA 0.564 4.734 4.170 -0.001 0.000 0.306 130 I C -0.229 175.866 176.117 -0.037 0.000 1.110 130 I CA -1.260 60.026 61.300 -0.024 0.000 1.019 130 I CB 2.274 40.249 38.000 -0.042 0.000 1.227 130 I HN -0.327 nan 8.210 nan 0.000 0.434 131 T N -1.128 113.414 114.554 -0.019 0.000 2.868 131 T HA 0.235 4.585 4.350 -0.001 0.000 0.292 131 T C 0.336 175.016 174.700 -0.033 0.000 1.028 131 T CA 0.173 62.263 62.100 -0.016 0.000 1.059 131 T CB 0.842 69.716 68.868 0.010 0.000 0.991 131 T HN 0.974 nan 8.240 nan 0.000 0.531 132 D N -0.532 119.858 120.400 -0.017 0.000 2.701 132 D HA -0.193 4.446 4.640 -0.001 0.000 0.235 132 D C 0.983 177.242 176.300 -0.068 0.000 1.155 132 D CA 0.909 54.903 54.000 -0.011 0.000 0.649 132 D CB -0.485 40.315 40.800 0.000 0.000 1.050 132 D HN 0.727 nan 8.370 nan 0.000 0.425 133 R N -0.135 120.260 120.500 -0.174 0.000 2.090 133 R HA 0.087 4.427 4.340 -0.001 0.000 0.228 133 R C 0.207 176.216 176.300 -0.484 0.000 1.110 133 R CA 1.199 57.049 56.100 -0.416 0.000 0.973 133 R CB -0.007 29.851 30.300 -0.737 0.000 0.869 133 R HN 0.211 nan 8.270 nan 0.000 0.440 134 F N 1.747 121.719 119.950 0.037 0.000 2.404 134 F HA 0.276 4.803 4.527 -0.001 0.000 0.354 134 F C 0.031 175.855 175.800 0.040 0.000 1.122 134 F CA -1.477 56.552 58.000 0.048 0.000 1.080 134 F CB 1.122 40.147 39.000 0.041 0.000 1.131 134 F HN 0.130 nan 8.300 nan 0.000 0.471 135 D N 0.207 120.730 120.400 0.205 0.000 2.564 135 D HA 0.184 4.823 4.640 -0.001 0.000 0.273 135 D C 0.519 176.884 176.300 0.108 0.000 1.192 135 D CA -0.558 53.518 54.000 0.127 0.000 1.080 135 D CB 0.515 41.370 40.800 0.091 0.000 1.160 135 D HN 0.305 nan 8.370 nan 0.000 0.607 136 D N -0.983 119.453 120.400 0.061 0.000 2.178 136 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 136 D C 1.397 177.690 176.300 -0.012 0.000 0.980 136 D CA 1.059 55.071 54.000 0.020 0.000 0.842 136 D CB -0.189 40.615 40.800 0.007 0.000 0.948 136 D HN 0.427 nan 8.370 nan 0.000 0.472 137 N N 1.033 119.750 118.700 0.028 0.000 2.084 137 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 137 N C 1.246 176.753 175.510 -0.006 0.000 1.030 137 N CA 1.339 54.401 53.050 0.021 0.000 0.849 137 N CB 0.104 38.681 38.487 0.150 0.000 1.012 137 N HN -0.028 nan 8.380 nan 0.000 0.423 138 D N 0.224 120.695 120.400 0.118 0.000 2.117 138 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 138 D C 1.683 177.953 176.300 -0.050 0.000 0.987 138 D CA 0.880 54.959 54.000 0.132 0.000 0.829 138 D CB -0.247 40.790 40.800 0.394 0.000 0.961 138 D HN 0.433 nan 8.370 nan 0.000 0.460 139 K N 1.068 121.454 120.400 -0.024 0.000 2.044 139 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 139 K C 2.053 178.568 176.600 -0.142 0.000 1.049 139 K CA 1.618 57.862 56.287 -0.071 0.000 0.927 139 K CB -0.031 32.447 32.500 -0.036 0.000 0.713 139 K HN 0.079 nan 8.250 nan 0.000 0.443 140 E N -0.314 119.757 120.200 -0.215 0.000 2.038 140 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 140 E C 1.782 178.155 176.600 -0.379 0.000 1.000 140 E CA 1.858 58.069 56.400 -0.315 0.000 0.803 140 E CB -0.136 29.300 29.700 -0.441 0.000 0.750 140 E HN 0.576 nan 8.360 nan 0.000 0.448 141 H N -0.203 118.659 119.070 -0.345 0.000 2.462 141 H HA 0.041 4.597 4.556 -0.000 0.000 0.292 141 H C 2.115 177.240 175.328 -0.338 0.000 1.049 141 H CA 0.995 56.768 56.048 -0.459 0.000 1.334 141 H CB 0.155 29.300 29.762 -1.028 0.000 1.404 141 H HN 0.160 nan 8.280 nan 0.000 0.544 142 L N 0.399 121.500 121.223 -0.203 0.000 2.156 142 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 142 L C 2.024 178.881 176.870 -0.022 0.000 1.095 142 L CA 1.168 55.975 54.840 -0.055 0.000 0.770 142 L CB -0.187 41.842 42.059 -0.050 0.000 0.914 142 L HN 0.388 nan 8.230 nan 0.000 0.439 143 E N 0.270 120.440 120.200 -0.049 0.000 2.106 143 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 143 E C 2.309 178.915 176.600 0.010 0.000 0.984 143 E CA 1.057 57.451 56.400 -0.010 0.000 0.806 143 E CB -0.115 29.569 29.700 -0.027 0.000 0.750 143 E HN 0.483 nan 8.360 nan 0.000 0.458 144 A N 1.179 123.994 122.820 -0.008 0.000 1.969 144 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 144 A C 2.132 179.747 177.584 0.052 0.000 1.169 144 A CA 0.912 52.962 52.037 0.022 0.000 0.635 144 A CB -0.462 18.559 19.000 0.035 0.000 0.810 144 A HN 0.129 nan 8.150 nan 0.000 0.445 145 I N -0.642 119.965 120.570 0.062 0.000 2.353 145 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 145 I C 2.192 178.365 176.117 0.093 0.000 1.119 145 I CA 0.743 62.096 61.300 0.088 0.000 1.417 145 I CB -0.129 37.941 38.000 0.117 0.000 1.078 145 I HN 0.132 nan 8.210 nan 0.000 0.421 146 V N 0.907 120.878 119.914 0.094 0.000 2.515 146 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 146 V C 2.326 178.479 176.094 0.099 0.000 1.058 146 V CA 1.675 64.045 62.300 0.117 0.000 1.064 146 V CB -0.618 31.278 31.823 0.122 0.000 0.675 146 V HN 0.385 nan 8.190 nan 0.000 0.461 147 K N -0.327 120.120 120.400 0.078 0.000 2.217 147 K HA -0.003 4.317 4.320 -0.001 0.000 0.202 147 K C 1.998 178.630 176.600 0.054 0.000 1.051 147 K CA 1.132 57.458 56.287 0.065 0.000 0.952 147 K CB -0.159 32.368 32.500 0.045 0.000 0.736 147 K HN 0.413 nan 8.250 nan 0.000 0.453 148 I N 0.943 121.544 120.570 0.052 0.000 2.252 148 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 148 I C 2.172 178.306 176.117 0.028 0.000 1.102 148 I CA 1.246 62.569 61.300 0.039 0.000 1.385 148 I CB -0.208 37.818 38.000 0.044 0.000 1.064 148 I HN 0.101 nan 8.210 nan 0.000 0.414 149 I N 0.621 121.215 120.570 0.039 0.000 2.226 149 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 149 I C 2.432 178.557 176.117 0.014 0.000 1.100 149 I CA 1.472 62.781 61.300 0.014 0.000 1.374 149 I CB -0.392 37.625 38.000 0.029 0.000 1.057 149 I HN 0.231 nan 8.210 nan 0.000 0.413 150 E N 0.804 121.032 120.200 0.047 0.000 2.118 150 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 150 E C 2.046 178.676 176.600 0.050 0.000 0.992 150 E CA 0.951 57.386 56.400 0.059 0.000 0.804 150 E CB -0.008 29.748 29.700 0.093 0.000 0.741 150 E HN 0.327 nan 8.360 nan 0.000 0.458 151 K N 0.615 121.040 120.400 0.042 0.000 2.152 151 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 151 K C 1.943 178.575 176.600 0.054 0.000 1.048 151 K CA 1.043 57.356 56.287 0.044 0.000 0.933 151 K CB -0.138 32.381 32.500 0.033 0.000 0.721 151 K HN 0.175 nan 8.250 nan 0.000 0.447 152 Q N 0.047 119.855 119.800 0.014 0.000 2.389 152 Q HA 0.126 4.465 4.340 -0.001 0.000 0.204 152 Q C 2.027 178.083 176.000 0.093 0.000 0.944 152 Q CA 0.525 56.312 55.803 -0.027 0.000 0.908 152 Q CB 0.232 28.866 28.738 -0.175 0.000 1.002 152 Q HN 0.332 nan 8.270 nan 0.000 0.493 153 L N -0.095 121.165 121.223 0.061 0.000 2.529 153 L HA 0.226 4.565 4.340 -0.001 0.000 0.223 153 L C 1.185 178.098 176.870 0.072 0.000 1.113 153 L CA -0.236 54.639 54.840 0.058 0.000 0.861 153 L CB -0.249 41.816 42.059 0.011 0.000 1.012 153 L HN -0.063 nan 8.230 nan 0.000 0.461 154 A N 0.000 122.869 122.820 0.082 0.000 2.254 154 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 154 A CA 0.000 52.075 52.037 0.063 0.000 0.836 154 A CB 0.000 19.036 19.000 0.060 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486