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 3a8i_1_E DATA FIRST_RESID 1 DATA SEQUENCE SNVPAELKYS KEHEWLRKEA DGTYTVGITE HAQELLGDMV FVDLPEVGAT DATA SEQUENCE VSAGDDCAVA ESVXAASDIY APVSGEIVAV NDALSDSPEL VNSEPYAGGW DATA SEQUENCE IFKIKASDES ELESLLDATA YEALLEDE 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 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 N N 1.477 120.217 118.700 0.066 0.000 2.223 2 N HA 0.148 4.888 4.740 0.001 0.000 0.185 2 N C 0.114 175.732 175.510 0.180 0.000 1.016 2 N CA 1.447 54.592 53.050 0.159 0.000 0.863 2 N CB -0.002 38.556 38.487 0.117 0.000 0.983 2 N HN 0.412 nan 8.380 nan 0.000 0.429 3 V N 1.317 121.240 119.914 0.015 0.000 2.538 3 V HA 0.294 4.415 4.120 0.001 0.000 0.265 3 V C -2.415 173.619 176.094 -0.099 0.000 0.977 3 V CA -1.582 60.706 62.300 -0.020 0.000 0.852 3 V CB 1.376 33.195 31.823 -0.007 0.000 1.058 3 V HN -0.067 nan 8.190 nan 0.000 0.462 4 P HA 0.127 nan 4.420 nan 0.000 0.267 4 P C 0.952 178.220 177.300 -0.052 0.000 1.201 4 P CA 0.360 63.317 63.100 -0.237 0.000 0.775 4 P CB 1.003 32.435 31.700 -0.447 0.000 0.854 5 A N 3.347 126.139 122.820 -0.047 0.000 1.877 5 A HA -0.178 4.143 4.320 0.001 0.000 0.216 5 A C 1.743 179.339 177.584 0.021 0.000 1.186 5 A CA 1.539 53.578 52.037 0.003 0.000 0.620 5 A CB -0.987 18.005 19.000 -0.014 0.000 0.822 5 A HN 0.677 nan 8.150 nan 0.000 0.443 6 E N 0.535 120.719 120.200 -0.028 0.000 2.478 6 E HA 0.003 4.353 4.350 0.001 0.000 0.198 6 E C 0.356 176.936 176.600 -0.035 0.000 1.046 6 E CA 0.060 56.443 56.400 -0.028 0.000 0.870 6 E CB -0.505 29.164 29.700 -0.052 0.000 0.818 6 E HN 0.587 nan 8.360 nan 0.000 0.527 7 L N 1.315 122.497 121.223 -0.068 0.000 2.421 7 L HA 0.285 4.625 4.340 0.001 0.000 0.263 7 L C 0.698 177.449 176.870 -0.199 0.000 1.122 7 L CA -0.846 53.872 54.840 -0.202 0.000 0.804 7 L CB 0.711 42.462 42.059 -0.513 0.000 1.150 7 L HN -0.191 nan 8.230 nan 0.000 0.457 8 K N 0.931 121.188 120.400 -0.237 0.000 2.139 8 K HA 0.574 4.895 4.320 0.001 0.000 0.243 8 K C -1.285 175.061 176.600 -0.423 0.000 0.983 8 K CA -0.588 55.612 56.287 -0.145 0.000 0.890 8 K CB 1.499 33.986 32.500 -0.021 0.000 1.090 8 K HN 0.290 nan 8.250 nan 0.000 0.445 9 Y N -1.254 119.049 120.300 0.005 0.000 2.504 9 Y HA 0.254 4.804 4.550 0.000 0.000 0.344 9 Y C 0.448 176.296 175.900 -0.087 0.000 1.023 9 Y CA -0.653 57.389 58.100 -0.097 0.000 1.020 9 Y CB 2.361 40.656 38.460 -0.275 0.000 1.282 9 Y HN 0.668 nan 8.280 nan 0.000 0.454 10 S N 1.379 117.096 115.700 0.028 0.000 2.776 10 S HA 0.743 5.213 4.470 0.001 0.000 0.306 10 S C -0.667 173.925 174.600 -0.013 0.000 1.114 10 S CA -0.656 57.548 58.200 0.006 0.000 0.973 10 S CB 1.170 64.362 63.200 -0.013 0.000 1.250 10 S HN 0.691 nan 8.310 nan 0.000 0.549 11 K N 0.203 120.579 120.400 -0.040 0.000 3.257 11 K HA 0.560 4.880 4.320 0.001 0.000 0.196 11 K C -0.073 176.438 176.600 -0.147 0.000 1.089 11 K CA -0.032 56.176 56.287 -0.131 0.000 0.959 11 K CB 0.119 32.583 32.500 -0.061 0.000 0.719 11 K HN 0.567 nan 8.250 nan 0.000 0.446 12 E N 0.553 120.720 120.200 -0.056 0.000 4.807 12 E HA -0.320 4.030 4.350 0.001 0.000 0.171 12 E C -0.312 176.393 176.600 0.175 0.000 1.266 12 E CA 2.230 58.669 56.400 0.065 0.000 2.327 12 E CB -1.324 28.414 29.700 0.064 0.000 1.829 12 E HN 0.661 nan 8.360 nan 0.000 0.414 13 H N 0.014 119.206 119.070 0.202 0.000 2.826 13 H HA -0.136 4.421 4.556 0.001 0.000 0.306 13 H C -0.535 174.879 175.328 0.144 0.000 1.235 13 H CA 1.464 57.658 56.048 0.244 0.000 1.150 13 H CB -1.992 27.983 29.762 0.357 0.000 1.409 13 H HN 0.472 nan 8.280 nan 0.000 0.420 14 E N 0.334 120.602 120.200 0.113 0.000 2.235 14 E HA 0.444 4.795 4.350 0.001 0.000 0.265 14 E C 0.632 177.257 176.600 0.041 0.000 0.940 14 E CA -0.934 55.473 56.400 0.012 0.000 0.819 14 E CB 1.754 31.393 29.700 -0.101 0.000 1.206 14 E HN 0.340 nan 8.360 nan 0.000 0.409 15 W N 1.294 122.554 121.300 -0.067 0.000 2.736 15 W HA 0.720 5.380 4.660 -0.000 0.000 0.355 15 W C -1.697 174.712 176.519 -0.182 0.000 1.102 15 W CA -1.118 56.098 57.345 -0.216 0.000 1.164 15 W CB 0.231 29.602 29.460 -0.148 0.000 1.422 15 W HN 0.248 nan 8.180 nan 0.000 0.572 16 L N 2.240 123.548 121.223 0.142 0.000 2.436 16 L HA 0.491 4.832 4.340 0.001 0.000 0.268 16 L C -0.267 176.789 176.870 0.309 0.000 0.974 16 L CA -0.830 54.113 54.840 0.172 0.000 0.826 16 L CB 2.135 44.210 42.059 0.026 0.000 1.291 16 L HN 0.563 nan 8.230 nan 0.000 0.406 17 R N 2.314 123.033 120.500 0.365 0.000 2.437 17 R HA 0.449 4.790 4.340 0.001 0.000 0.310 17 R C -0.652 175.682 176.300 0.056 0.000 0.955 17 R CA -0.724 55.496 56.100 0.200 0.000 0.851 17 R CB 1.268 31.678 30.300 0.182 0.000 1.161 17 R HN 0.572 nan 8.270 nan 0.000 0.446 18 K N 3.570 123.915 120.400 -0.092 0.000 2.349 18 K HA 0.059 4.379 4.320 0.001 0.000 0.288 18 K C -0.580 175.840 176.600 -0.299 0.000 1.058 18 K CA -0.229 55.766 56.287 -0.487 0.000 0.953 18 K CB 0.743 32.983 32.500 -0.434 0.000 0.997 18 K HN 0.550 nan 8.250 nan 0.000 0.477 19 E N 2.232 122.237 120.200 -0.325 0.000 2.314 19 E HA 0.091 4.442 4.350 0.001 0.000 0.262 19 E C 0.840 177.333 176.600 -0.178 0.000 1.093 19 E CA -0.032 56.245 56.400 -0.205 0.000 0.908 19 E CB 1.234 30.825 29.700 -0.181 0.000 1.091 19 E HN 0.745 nan 8.360 nan 0.000 0.425 20 A N 1.642 124.387 122.820 -0.125 0.000 2.024 20 A HA -0.204 4.117 4.320 0.001 0.000 0.220 20 A C 1.252 178.781 177.584 -0.092 0.000 1.164 20 A CA 2.017 53.996 52.037 -0.097 0.000 0.643 20 A CB -0.429 18.528 19.000 -0.072 0.000 0.806 20 A HN 0.580 nan 8.150 nan 0.000 0.451 21 D N -2.179 118.162 120.400 -0.097 0.000 2.319 21 D HA 0.276 4.916 4.640 0.001 0.000 0.230 21 D C 1.154 177.400 176.300 -0.091 0.000 1.094 21 D CA 0.891 54.844 54.000 -0.078 0.000 0.856 21 D CB -0.570 40.193 40.800 -0.062 0.000 0.915 21 D HN 0.736 nan 8.370 nan 0.000 0.517 22 G N 0.268 108.983 108.800 -0.142 0.000 2.225 22 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 22 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 22 G C 0.651 175.419 174.900 -0.220 0.000 0.988 22 G CA 0.707 45.707 45.100 -0.167 0.000 0.625 22 G HN 0.806 nan 8.290 nan 0.000 0.527 23 T N -1.734 112.716 114.554 -0.172 0.000 2.726 23 T HA 0.555 4.905 4.350 0.001 0.000 0.294 23 T C -0.033 174.490 174.700 -0.295 0.000 1.013 23 T CA 0.007 62.043 62.100 -0.107 0.000 0.996 23 T CB 1.306 70.151 68.868 -0.039 0.000 1.016 23 T HN 0.435 nan 8.240 nan 0.000 0.529 24 Y N -0.620 119.669 120.300 -0.019 0.000 2.376 24 Y HA 0.442 4.992 4.550 0.001 0.000 0.340 24 Y C 0.654 176.508 175.900 -0.076 0.000 0.965 24 Y CA -0.856 57.223 58.100 -0.036 0.000 1.078 24 Y CB 2.221 40.666 38.460 -0.025 0.000 1.193 24 Y HN 0.716 nan 8.280 nan 0.000 0.452 25 T N 3.791 118.362 114.554 0.028 0.000 2.806 25 T HA 0.572 4.922 4.350 0.001 0.000 0.290 25 T C -0.573 173.978 174.700 -0.248 0.000 0.966 25 T CA -0.509 61.530 62.100 -0.103 0.000 1.060 25 T CB 0.664 69.463 68.868 -0.115 0.000 0.927 25 T HN 0.305 nan 8.240 nan 0.000 0.485 26 V N 2.057 121.631 119.914 -0.567 0.000 2.735 26 V HA 0.944 5.065 4.120 0.001 0.000 0.310 26 V C 0.473 175.813 176.094 -1.257 0.000 1.061 26 V CA -0.516 61.161 62.300 -1.037 0.000 0.913 26 V CB 1.993 33.139 31.823 -1.127 0.000 1.005 26 V HN 1.098 nan 8.190 nan 0.000 0.428 27 G N 2.672 110.461 108.800 -1.685 0.000 2.619 27 G HA2 0.716 4.677 3.960 0.001 0.000 0.305 27 G HA3 0.716 4.677 3.960 0.001 0.000 0.305 27 G C -1.271 173.143 174.900 -0.811 0.000 1.330 27 G CA -0.537 43.941 45.100 -1.035 0.000 0.789 27 G HN 0.937 nan 8.290 nan 0.000 0.487 28 I N -1.368 119.087 120.570 -0.193 0.000 2.822 28 I HA 0.804 4.975 4.170 0.001 0.000 0.312 28 I C 0.585 176.865 176.117 0.270 0.000 1.011 28 I CA -0.748 60.568 61.300 0.026 0.000 1.105 28 I CB 2.086 40.106 38.000 0.033 0.000 1.291 28 I HN 0.640 nan 8.210 nan 0.000 0.474 29 T N -1.063 113.677 114.554 0.310 0.000 2.847 29 T HA 0.167 4.518 4.350 0.001 0.000 0.279 29 T C 0.882 175.642 174.700 0.099 0.000 0.984 29 T CA -0.398 61.890 62.100 0.313 0.000 0.988 29 T CB 1.558 70.766 68.868 0.568 0.000 1.040 29 T HN 0.784 nan 8.240 nan 0.000 0.528 30 E N 0.053 120.286 120.200 0.056 0.000 2.118 30 E HA -0.274 4.076 4.350 0.001 0.000 0.195 30 E C 1.799 178.476 176.600 0.128 0.000 0.992 30 E CA 1.759 58.202 56.400 0.071 0.000 0.804 30 E CB -0.337 29.474 29.700 0.184 0.000 0.741 30 E HN 0.938 nan 8.360 nan 0.000 0.458 31 H N -0.073 119.086 119.070 0.148 0.000 2.389 31 H HA 0.023 4.580 4.556 0.001 0.000 0.299 31 H C 1.749 177.079 175.328 0.003 0.000 1.081 31 H CA 2.033 58.124 56.048 0.072 0.000 1.345 31 H CB -0.136 29.674 29.762 0.081 0.000 1.393 31 H HN 0.166 nan 8.280 nan 0.000 0.520 32 A N 0.557 123.302 122.820 -0.125 0.000 1.873 32 A HA -0.209 4.112 4.320 0.001 0.000 0.215 32 A C 2.363 179.850 177.584 -0.161 0.000 1.186 32 A CA 1.704 53.623 52.037 -0.198 0.000 0.616 32 A CB -0.638 18.400 19.000 0.064 0.000 0.823 32 A HN 0.708 nan 8.150 nan 0.000 0.442 33 Q N 0.508 120.262 119.800 -0.077 0.000 2.167 33 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 33 Q C 1.592 177.544 176.000 -0.080 0.000 0.970 33 Q CA 2.129 57.893 55.803 -0.064 0.000 0.855 33 Q CB -0.573 28.140 28.738 -0.042 0.000 0.911 33 Q HN 0.694 nan 8.270 nan 0.000 0.438 34 E N 0.913 121.057 120.200 -0.094 0.000 2.077 34 E HA -0.170 4.181 4.350 0.001 0.000 0.193 34 E C 1.898 178.436 176.600 -0.105 0.000 0.989 34 E CA 1.418 57.774 56.400 -0.075 0.000 0.800 34 E CB -0.444 29.232 29.700 -0.039 0.000 0.746 34 E HN 0.482 nan 8.360 nan 0.000 0.452 35 L N 0.367 121.473 121.223 -0.195 0.000 2.217 35 L HA -0.026 4.314 4.340 0.001 0.000 0.211 35 L C 2.037 178.845 176.870 -0.102 0.000 1.107 35 L CA 1.360 56.096 54.840 -0.173 0.000 0.783 35 L CB -0.507 41.368 42.059 -0.307 0.000 0.919 35 L HN 0.395 nan 8.230 nan 0.000 0.442 36 L N 1.180 122.346 121.223 -0.094 0.000 2.109 36 L HA 0.286 4.626 4.340 0.001 0.000 0.207 36 L C 1.173 178.016 176.870 -0.044 0.000 1.086 36 L CA 1.336 56.142 54.840 -0.056 0.000 0.760 36 L CB -0.729 41.301 42.059 -0.048 0.000 0.910 36 L HN 0.530 nan 8.230 nan 0.000 0.437 37 G N -0.685 108.087 108.800 -0.046 0.000 2.796 37 G HA2 -0.223 3.737 3.960 0.001 0.000 0.571 37 G HA3 -0.223 3.737 3.960 0.001 0.000 0.571 37 G C -0.932 173.943 174.900 -0.041 0.000 1.370 37 G CA -0.318 44.759 45.100 -0.038 0.000 0.856 37 G HN 0.286 nan 8.290 nan 0.000 0.538 38 D N 0.442 120.816 120.400 -0.043 0.000 2.531 38 D HA 0.174 4.814 4.640 0.001 0.000 0.239 38 D C 1.004 177.264 176.300 -0.067 0.000 1.144 38 D CA 0.693 54.660 54.000 -0.055 0.000 0.869 38 D CB 0.527 41.292 40.800 -0.059 0.000 1.160 38 D HN 0.516 nan 8.370 nan 0.000 0.484 39 M N 2.638 122.194 119.600 -0.074 0.000 2.211 39 M HA 0.050 4.530 4.480 0.001 0.000 0.356 39 M C 1.051 177.261 176.300 -0.151 0.000 1.216 39 M CA -0.389 54.860 55.300 -0.086 0.000 1.134 39 M CB 1.252 33.811 32.600 -0.069 0.000 1.564 39 M HN 0.287 nan 8.290 nan 0.000 0.463 40 V N 1.948 121.735 119.914 -0.212 0.000 3.379 40 V HA 0.392 4.512 4.120 0.001 0.000 0.249 40 V C -0.173 175.448 176.094 -0.789 0.000 1.184 40 V CA 0.211 62.230 62.300 -0.468 0.000 1.106 40 V CB -0.012 31.491 31.823 -0.534 0.000 0.826 40 V HN 0.694 nan 8.190 nan 0.000 0.465 41 F N -0.694 119.237 119.950 -0.033 0.000 2.631 41 F HA 0.806 5.333 4.527 -0.000 0.000 0.308 41 F C -0.636 175.138 175.800 -0.043 0.000 1.097 41 F CA -0.965 57.013 58.000 -0.037 0.000 0.952 41 F CB 2.184 41.164 39.000 -0.033 0.000 1.307 41 F HN -0.132 nan 8.300 nan 0.000 0.450 42 V N 2.096 122.103 119.914 0.154 0.000 2.709 42 V HA 0.559 4.679 4.120 0.001 0.000 0.308 42 V C -1.531 174.589 176.094 0.043 0.000 1.062 42 V CA -0.462 61.878 62.300 0.066 0.000 0.901 42 V CB 2.015 33.841 31.823 0.005 0.000 1.003 42 V HN 0.717 nan 8.190 nan 0.000 0.425 43 D N 6.781 127.188 120.400 0.011 0.000 2.349 43 D HA 0.433 5.074 4.640 0.001 0.000 0.232 43 D C -0.360 175.923 176.300 -0.028 0.000 1.071 43 D CA 0.025 54.015 54.000 -0.017 0.000 0.832 43 D CB 2.053 42.832 40.800 -0.036 0.000 1.086 43 D HN 0.409 nan 8.370 nan 0.000 0.504 44 L N 3.379 124.584 121.223 -0.030 0.000 2.379 44 L HA 0.395 4.735 4.340 0.001 0.000 0.269 44 L C -1.642 175.192 176.870 -0.061 0.000 1.084 44 L CA -1.551 53.270 54.840 -0.032 0.000 0.802 44 L CB 0.790 42.835 42.059 -0.023 0.000 1.175 44 L HN 0.159 nan 8.230 nan 0.000 0.448 45 P HA 0.112 nan 4.420 nan 0.000 0.275 45 P C -1.022 176.227 177.300 -0.084 0.000 1.266 45 P CA -0.518 62.506 63.100 -0.126 0.000 0.793 45 P CB 0.591 32.151 31.700 -0.235 0.000 1.074 46 E N -0.210 119.945 120.200 -0.076 0.000 2.313 46 E HA 0.194 4.544 4.350 0.001 0.000 0.276 46 E C -0.209 176.367 176.600 -0.040 0.000 1.031 46 E CA -0.726 55.646 56.400 -0.046 0.000 0.857 46 E CB 0.863 30.539 29.700 -0.040 0.000 1.040 46 E HN 0.141 nan 8.360 nan 0.000 0.408 47 V N 2.073 121.979 119.914 -0.012 0.000 2.673 47 V HA 0.167 4.287 4.120 0.001 0.000 0.303 47 V C 1.533 177.624 176.094 -0.005 0.000 1.046 47 V CA 1.649 63.952 62.300 0.004 0.000 1.126 47 V CB 0.430 32.269 31.823 0.028 0.000 0.934 47 V HN 1.046 nan 8.190 nan 0.000 0.487 48 G N 3.487 112.284 108.800 -0.004 0.000 2.195 48 G HA2 -0.127 3.833 3.960 0.001 0.000 0.246 48 G HA3 -0.127 3.833 3.960 0.001 0.000 0.246 48 G C 0.451 175.339 174.900 -0.020 0.000 0.984 48 G CA 0.136 45.232 45.100 -0.007 0.000 0.633 48 G HN 1.599 nan 8.290 nan 0.000 0.525 49 A N 0.911 123.708 122.820 -0.038 0.000 2.488 49 A HA 0.575 4.895 4.320 0.001 0.000 0.249 49 A C 0.824 178.377 177.584 -0.051 0.000 1.083 49 A CA 1.284 53.289 52.037 -0.053 0.000 0.768 49 A CB 0.152 19.103 19.000 -0.083 0.000 1.017 49 A HN 0.893 nan 8.150 nan 0.000 0.496 50 T N 2.595 117.127 114.554 -0.038 0.000 2.794 50 T HA 0.458 4.809 4.350 0.001 0.000 0.296 50 T C 0.339 175.014 174.700 -0.043 0.000 0.949 50 T CA -0.035 62.046 62.100 -0.031 0.000 1.101 50 T CB 0.549 69.406 68.868 -0.018 0.000 0.905 50 T HN 1.153 nan 8.240 nan 0.000 0.516 51 V N 0.589 120.476 119.914 -0.044 0.000 2.815 51 V HA 0.846 4.967 4.120 0.001 0.000 0.314 51 V C -0.177 175.909 176.094 -0.014 0.000 1.064 51 V CA -0.909 61.366 62.300 -0.042 0.000 0.952 51 V CB 2.171 33.948 31.823 -0.076 0.000 1.020 51 V HN 0.766 nan 8.190 nan 0.000 0.439 52 S N 1.831 117.529 115.700 -0.003 0.000 2.565 52 S HA 0.793 5.264 4.470 0.001 0.000 0.290 52 S C 0.390 175.003 174.600 0.021 0.000 1.150 52 S CA -0.064 58.141 58.200 0.007 0.000 1.058 52 S CB 1.522 64.726 63.200 0.007 0.000 1.032 52 S HN 1.607 nan 8.310 nan 0.000 0.510 53 A N 1.263 124.095 122.820 0.020 0.000 2.565 53 A HA 0.454 4.775 4.320 0.001 0.000 0.237 53 A C 1.546 179.150 177.584 0.034 0.000 1.053 53 A CA 0.606 52.660 52.037 0.028 0.000 0.755 53 A CB -1.104 17.901 19.000 0.008 0.000 0.980 53 A HN 1.847 nan 8.150 nan 0.000 0.506 54 G N 1.946 110.783 108.800 0.060 0.000 2.241 54 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 54 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 54 G C 0.004 175.004 174.900 0.166 0.000 0.998 54 G CA 0.340 45.476 45.100 0.060 0.000 0.621 54 G HN 0.880 nan 8.290 nan 0.000 0.519 55 D N 2.705 123.184 120.400 0.132 0.000 2.455 55 D HA 0.353 4.994 4.640 0.001 0.000 0.241 55 D C 0.416 176.824 176.300 0.181 0.000 1.138 55 D CA 0.506 54.581 54.000 0.125 0.000 0.877 55 D CB 0.675 41.497 40.800 0.036 0.000 1.187 55 D HN 0.570 nan 8.370 nan 0.000 0.451 56 D N 0.737 121.211 120.400 0.122 0.000 2.352 56 D HA 0.042 4.682 4.640 0.001 0.000 0.245 56 D C 0.591 176.818 176.300 -0.121 0.000 1.224 56 D CA -0.592 53.329 54.000 -0.131 0.000 0.879 56 D CB 0.327 41.021 40.800 -0.176 0.000 1.057 56 D HN 0.390 nan 8.370 nan 0.000 0.491 57 C N 1.370 120.582 119.300 -0.147 0.000 3.098 57 C HA 0.829 5.290 4.460 0.001 0.000 0.265 57 C C 0.198 175.094 174.990 -0.157 0.000 1.572 57 C CA -0.277 58.648 59.018 -0.156 0.000 1.788 57 C CB -1.143 26.469 27.740 -0.214 0.000 2.982 57 C HN 0.830 nan 8.230 nan 0.000 0.532 58 A N -0.049 122.695 122.820 -0.126 0.000 2.581 58 A HA 0.696 5.017 4.320 0.001 0.000 0.294 58 A C -1.653 175.880 177.584 -0.087 0.000 1.035 58 A CA -0.227 51.765 52.037 -0.076 0.000 0.684 58 A CB 0.493 19.493 19.000 -0.000 0.000 1.282 58 A HN 0.720 nan 8.150 nan 0.000 0.417 59 V N 0.637 120.517 119.914 -0.056 0.000 2.577 59 V HA 0.757 4.878 4.120 0.001 0.000 0.303 59 V C 0.346 176.431 176.094 -0.015 0.000 1.042 59 V CA -0.106 62.163 62.300 -0.051 0.000 0.872 59 V CB 1.637 33.431 31.823 -0.047 0.000 0.998 59 V HN 1.809 nan 8.190 nan 0.000 0.423 60 A N 3.424 126.237 122.820 -0.013 0.000 2.292 60 A HA 0.792 5.112 4.320 0.001 0.000 0.319 60 A C -0.365 177.233 177.584 0.024 0.000 1.206 60 A CA -0.448 51.593 52.037 0.007 0.000 0.835 60 A CB 0.912 19.907 19.000 -0.008 0.000 1.164 60 A HN 0.887 nan 8.150 nan 0.000 0.505 61 E N 1.453 121.688 120.200 0.059 0.000 2.166 61 E HA 0.527 4.877 4.350 0.001 0.000 0.275 61 E C 0.102 176.720 176.600 0.030 0.000 0.941 61 E CA -0.324 56.122 56.400 0.077 0.000 0.784 61 E CB 1.172 30.980 29.700 0.181 0.000 1.115 61 E HN 0.775 nan 8.360 nan 0.000 0.399 62 S N 2.255 117.964 115.700 0.014 0.000 2.766 62 S HA 0.529 5.000 4.470 0.001 0.000 0.307 62 S C 0.157 174.752 174.600 -0.008 0.000 1.121 62 S CA -0.871 57.319 58.200 -0.017 0.000 0.980 62 S CB 0.971 64.160 63.200 -0.019 0.000 1.159 62 S HN 0.310 nan 8.310 nan 0.000 0.546 66 A N 0.410 123.242 122.820 0.020 0.000 2.306 66 A HA 0.863 5.183 4.320 0.001 0.000 0.314 66 A C 0.232 177.821 177.584 0.009 0.000 1.164 66 A CA 0.284 52.331 52.037 0.017 0.000 0.822 66 A CB 0.347 19.354 19.000 0.011 0.000 1.130 66 A HN 2.384 nan 8.150 nan 0.000 0.496 67 S N 1.732 117.431 115.700 -0.001 0.000 2.546 67 S HA 0.512 4.982 4.470 0.001 0.000 0.272 67 S C -1.391 173.178 174.600 -0.051 0.000 1.140 67 S CA -0.947 57.249 58.200 -0.007 0.000 0.920 67 S CB 1.325 64.534 63.200 0.014 0.000 1.083 67 S HN 0.547 nan 8.310 nan 0.000 0.476 68 D N 1.905 122.242 120.400 -0.105 0.000 2.414 68 D HA 0.382 5.022 4.640 0.001 0.000 0.242 68 D C -0.201 175.861 176.300 -0.398 0.000 1.129 68 D CA 0.301 54.117 54.000 -0.306 0.000 0.885 68 D CB 0.621 41.132 40.800 -0.482 0.000 1.198 68 D HN 0.597 nan 8.370 nan 0.000 0.437 69 I N 2.195 122.533 120.570 -0.386 0.000 2.406 69 I HA 0.209 4.380 4.170 0.001 0.000 0.290 69 I C -0.674 175.279 176.117 -0.274 0.000 0.999 69 I CA -0.791 60.388 61.300 -0.202 0.000 1.124 69 I CB 0.898 38.883 38.000 -0.024 0.000 1.289 69 I HN 0.184 nan 8.210 nan 0.000 0.441 70 Y N 3.868 124.221 120.300 0.087 0.000 2.457 70 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 70 Y C 0.644 176.615 175.900 0.118 0.000 1.119 70 Y CA -0.924 57.220 58.100 0.075 0.000 1.143 70 Y CB 1.479 39.971 38.460 0.052 0.000 1.230 70 Y HN 0.563 nan 8.280 nan 0.000 0.469 71 A N 4.490 127.461 122.820 0.250 0.000 2.491 71 A HA 0.190 4.510 4.320 0.001 0.000 0.261 71 A C -1.706 175.979 177.584 0.168 0.000 1.101 71 A CA -1.041 51.130 52.037 0.224 0.000 0.772 71 A CB -0.150 18.908 19.000 0.097 0.000 1.043 71 A HN 0.615 nan 8.150 nan 0.000 0.501 72 P HA -0.005 nan 4.420 nan 0.000 0.222 72 P C 0.353 177.657 177.300 0.007 0.000 1.153 72 P CA 1.424 64.550 63.100 0.044 0.000 0.798 72 P CB -0.300 31.388 31.700 -0.020 0.000 0.796 73 V N -4.697 115.226 119.914 0.015 0.000 3.130 73 V HA 0.613 4.734 4.120 0.001 0.000 0.310 73 V C -0.243 175.859 176.094 0.014 0.000 1.158 73 V CA -1.137 61.152 62.300 -0.019 0.000 1.029 73 V CB 1.590 33.354 31.823 -0.098 0.000 1.057 73 V HN -0.230 nan 8.190 nan 0.000 0.436 74 S N 0.901 116.601 115.700 0.001 0.000 2.565 74 S HA 0.857 5.328 4.470 0.001 0.000 0.276 74 S C 0.409 175.018 174.600 0.016 0.000 1.326 74 S CA 0.543 58.748 58.200 0.008 0.000 1.045 74 S CB 0.813 64.015 63.200 0.003 0.000 0.918 74 S HN 1.802 nan 8.310 nan 0.000 0.505 75 G N 1.453 110.264 108.800 0.018 0.000 2.333 75 G HA2 0.330 4.291 3.960 0.001 0.000 0.288 75 G HA3 0.330 4.291 3.960 0.001 0.000 0.288 75 G C -1.965 172.946 174.900 0.019 0.000 1.286 75 G CA -0.799 44.319 45.100 0.030 0.000 0.865 75 G HN 0.589 nan 8.290 nan 0.000 0.506 76 E N -0.177 120.041 120.200 0.030 0.000 2.183 76 E HA 0.513 4.863 4.350 0.001 0.000 0.271 76 E C -0.175 176.440 176.600 0.025 0.000 0.919 76 E CA -0.899 55.510 56.400 0.014 0.000 0.781 76 E CB 1.165 30.876 29.700 0.018 0.000 1.140 76 E HN 0.298 nan 8.360 nan 0.000 0.402 77 I N 6.060 126.622 120.570 -0.014 0.000 2.505 77 I HA -0.045 4.126 4.170 0.001 0.000 0.287 77 I C 1.314 177.455 176.117 0.041 0.000 1.104 77 I CA 0.396 61.693 61.300 -0.005 0.000 1.387 77 I CB 0.523 38.463 38.000 -0.101 0.000 1.404 77 I HN 0.522 nan 8.210 nan 0.000 0.528 78 V N 3.727 123.693 119.914 0.087 0.000 3.307 78 V HA 0.563 4.684 4.120 0.001 0.000 0.253 78 V C 0.716 176.870 176.094 0.100 0.000 1.149 78 V CA 0.503 62.847 62.300 0.075 0.000 1.112 78 V CB 0.153 32.012 31.823 0.060 0.000 0.777 78 V HN 0.725 nan 8.190 nan 0.000 0.464 79 A N 0.252 123.171 122.820 0.164 0.000 2.606 79 A HA 0.852 5.173 4.320 0.001 0.000 0.293 79 A C -0.885 176.906 177.584 0.346 0.000 1.082 79 A CA 0.038 52.212 52.037 0.229 0.000 0.685 79 A CB 2.069 21.208 19.000 0.232 0.000 1.284 79 A HN 1.385 nan 8.150 nan 0.000 0.408 80 V N -0.746 119.352 119.914 0.307 0.000 2.962 80 V HA 0.716 4.836 4.120 0.001 0.000 0.313 80 V C -0.462 175.627 176.094 -0.009 0.000 1.099 80 V CA -1.015 61.414 62.300 0.215 0.000 0.971 80 V CB 2.062 33.935 31.823 0.084 0.000 1.028 80 V HN 0.841 nan 8.190 nan 0.000 0.430 81 N N 2.566 120.959 118.700 -0.511 0.000 2.508 81 N HA 0.181 4.921 4.740 0.001 0.000 0.253 81 N C 0.604 175.886 175.510 -0.380 0.000 1.145 81 N CA 0.092 52.562 53.050 -0.967 0.000 0.973 81 N CB 0.276 37.778 38.487 -1.641 0.000 1.305 81 N HN 0.766 nan 8.380 nan 0.000 0.506 82 D N 1.955 122.251 120.400 -0.173 0.000 2.348 82 D HA -0.081 4.560 4.640 0.001 0.000 0.216 82 D C 1.296 177.545 176.300 -0.085 0.000 0.970 82 D CA 0.387 54.337 54.000 -0.083 0.000 0.889 82 D CB 0.209 41.002 40.800 -0.013 0.000 0.912 82 D HN 0.627 nan 8.370 nan 0.000 0.524 83 A N 0.635 123.384 122.820 -0.119 0.000 2.125 83 A HA -0.087 4.234 4.320 0.001 0.000 0.219 83 A C 2.233 179.754 177.584 -0.105 0.000 1.156 83 A CA 0.544 52.526 52.037 -0.091 0.000 0.671 83 A CB -0.521 18.427 19.000 -0.087 0.000 0.794 83 A HN 0.214 nan 8.150 nan 0.000 0.459 84 L N -0.638 120.495 121.223 -0.150 0.000 2.291 84 L HA -0.087 4.254 4.340 0.001 0.000 0.214 84 L C 2.588 179.425 176.870 -0.055 0.000 1.120 84 L CA 0.856 55.624 54.840 -0.119 0.000 0.799 84 L CB -0.335 41.632 42.059 -0.152 0.000 0.925 84 L HN 0.285 nan 8.230 nan 0.000 0.446 85 S N 0.026 115.706 115.700 -0.033 0.000 2.370 85 S HA -0.184 4.287 4.470 0.001 0.000 0.226 85 S C 1.382 175.994 174.600 0.021 0.000 1.033 85 S CA 1.620 59.830 58.200 0.016 0.000 1.011 85 S CB -0.180 63.026 63.200 0.011 0.000 0.852 85 S HN 0.540 nan 8.310 nan 0.000 0.457 86 D N 0.122 120.518 120.400 -0.006 0.000 2.338 86 D HA 0.133 4.774 4.640 0.001 0.000 0.208 86 D C 0.120 176.401 176.300 -0.031 0.000 0.997 86 D CA 0.434 54.429 54.000 -0.009 0.000 0.880 86 D CB 0.236 41.032 40.800 -0.006 0.000 0.980 86 D HN 0.197 nan 8.370 nan 0.000 0.509 87 S N 1.746 117.420 115.700 -0.043 0.000 2.327 87 S HA 0.173 4.643 4.470 0.001 0.000 0.203 87 S C -1.925 172.634 174.600 -0.068 0.000 1.326 87 S CA -0.809 57.360 58.200 -0.051 0.000 1.248 87 S CB 1.684 64.861 63.200 -0.038 0.000 1.199 87 S HN 0.077 nan 8.310 nan 0.000 0.422 88 P HA -0.132 nan 4.420 nan 0.000 0.223 88 P C 1.362 178.611 177.300 -0.083 0.000 1.151 88 P CA 0.846 63.892 63.100 -0.089 0.000 0.787 88 P CB 0.126 31.758 31.700 -0.114 0.000 0.788 89 E N 0.750 120.902 120.200 -0.080 0.000 2.401 89 E HA -0.128 4.222 4.350 0.001 0.000 0.199 89 E C 1.865 178.439 176.600 -0.044 0.000 1.023 89 E CA 0.555 56.917 56.400 -0.063 0.000 0.859 89 E CB -1.177 28.487 29.700 -0.060 0.000 0.780 89 E HN 0.307 nan 8.360 nan 0.000 0.523 90 L N 0.818 122.015 121.223 -0.043 0.000 2.191 90 L HA -0.149 4.192 4.340 0.001 0.000 0.212 90 L C 2.518 179.378 176.870 -0.018 0.000 1.103 90 L CA 0.619 55.444 54.840 -0.025 0.000 0.769 90 L CB -0.281 41.760 42.059 -0.031 0.000 0.908 90 L HN 0.014 nan 8.230 nan 0.000 0.438 91 V N 0.147 120.040 119.914 -0.035 0.000 2.490 91 V HA -0.288 3.833 4.120 0.001 0.000 0.250 91 V C 1.857 177.937 176.094 -0.025 0.000 1.061 91 V CA 2.220 64.506 62.300 -0.025 0.000 1.064 91 V CB -0.730 31.069 31.823 -0.039 0.000 0.670 91 V HN 0.558 nan 8.190 nan 0.000 0.461 92 N N 0.357 119.039 118.700 -0.030 0.000 2.220 92 N HA -0.110 4.631 4.740 0.001 0.000 0.182 92 N C 1.986 177.486 175.510 -0.016 0.000 1.023 92 N CA 1.330 54.363 53.050 -0.028 0.000 0.856 92 N CB -0.204 38.264 38.487 -0.032 0.000 0.997 92 N HN 0.546 nan 8.380 nan 0.000 0.429 93 S N 0.027 115.721 115.700 -0.010 0.000 2.425 93 S HA 0.073 4.543 4.470 0.001 0.000 0.225 93 S C 0.649 175.260 174.600 0.018 0.000 1.024 93 S CA 0.604 58.806 58.200 0.004 0.000 0.951 93 S CB 0.095 63.297 63.200 0.003 0.000 0.796 93 S HN 0.206 nan 8.310 nan 0.000 0.498 94 E N 1.489 121.700 120.200 0.019 0.000 3.909 94 E HA 0.205 4.555 4.350 0.001 0.000 0.236 94 E C -2.361 174.262 176.600 0.038 0.000 1.222 94 E CA -1.553 54.874 56.400 0.044 0.000 1.205 94 E CB 1.496 31.236 29.700 0.066 0.000 1.249 94 E HN 0.339 nan 8.360 nan 0.000 0.411 95 P HA -0.150 nan 4.420 nan 0.000 0.225 95 P C 0.427 177.687 177.300 -0.068 0.000 1.148 95 P CA 1.160 64.198 63.100 -0.105 0.000 0.779 95 P CB 0.106 31.604 31.700 -0.337 0.000 0.780 96 Y N -1.491 118.814 120.300 0.009 0.000 2.444 96 Y HA 0.454 5.005 4.550 0.001 0.000 0.249 96 Y C 2.026 177.821 175.900 -0.176 0.000 1.134 96 Y CA -0.000 57.855 58.100 -0.408 0.000 1.261 96 Y CB -0.071 38.061 38.460 -0.547 0.000 1.143 96 Y HN -0.013 nan 8.280 nan 0.000 0.523 97 A N -0.429 122.500 122.820 0.181 0.000 2.611 97 A HA 0.522 4.842 4.320 0.001 0.000 0.208 97 A C 2.187 179.983 177.584 0.354 0.000 1.958 97 A CA 0.406 52.568 52.037 0.209 0.000 1.718 97 A CB -1.010 18.066 19.000 0.126 0.000 1.357 97 A HN 0.143 nan 8.150 nan 0.000 0.428 98 G N -0.367 108.578 108.800 0.242 0.000 2.479 98 G HA2 0.094 4.054 3.960 0.001 0.000 0.220 98 G HA3 0.094 4.054 3.960 0.001 0.000 0.220 98 G C 1.114 176.082 174.900 0.113 0.000 1.115 98 G CA 1.394 46.620 45.100 0.211 0.000 0.757 98 G HN 1.098 nan 8.290 nan 0.000 0.560 99 G N 0.373 109.261 108.800 0.147 0.000 3.141 99 G HA2 0.187 4.147 3.960 0.001 0.000 0.218 99 G HA3 0.187 4.147 3.960 0.001 0.000 0.218 99 G C 0.787 175.741 174.900 0.090 0.000 1.170 99 G CA -0.419 44.714 45.100 0.055 0.000 0.769 99 G HN 0.494 nan 8.290 nan 0.000 0.546 100 W N 0.321 121.731 121.300 0.183 0.000 2.253 100 W HA 0.169 4.830 4.660 0.002 0.000 0.348 100 W C -0.083 176.407 176.519 -0.049 0.000 1.267 100 W CA -0.720 56.678 57.345 0.089 0.000 1.298 100 W CB 0.301 29.860 29.460 0.165 0.000 1.181 100 W HN -0.111 nan 8.180 nan 0.000 0.585 101 I N 2.252 122.792 120.570 -0.049 0.000 3.132 101 I HA 0.214 4.385 4.170 0.001 0.000 0.255 101 I C 0.570 176.761 176.117 0.123 0.000 1.118 101 I CA 0.341 61.566 61.300 -0.126 0.000 1.463 101 I CB -1.308 36.635 38.000 -0.096 0.000 1.356 101 I HN 0.488 nan 8.210 nan 0.000 0.463 102 F N 0.139 120.227 119.950 0.229 0.000 2.715 102 F HA 0.728 5.256 4.527 0.000 0.000 0.318 102 F C -0.824 175.153 175.800 0.295 0.000 1.141 102 F CA -1.439 56.752 58.000 0.319 0.000 0.950 102 F CB 1.110 40.176 39.000 0.111 0.000 1.374 102 F HN -0.328 nan 8.300 nan 0.000 0.477 103 K N 1.580 122.287 120.400 0.512 0.000 2.316 103 K HA 0.726 5.046 4.320 0.001 0.000 0.251 103 K C -1.714 175.082 176.600 0.326 0.000 0.934 103 K CA -0.820 55.615 56.287 0.247 0.000 0.802 103 K CB 3.029 35.562 32.500 0.055 0.000 1.171 103 K HN 0.815 nan 8.250 nan 0.000 0.426 104 I N 1.321 122.049 120.570 0.262 0.000 2.582 104 I HA 0.303 4.474 4.170 0.001 0.000 0.292 104 I C -1.325 174.904 176.117 0.186 0.000 1.066 104 I CA -0.851 60.591 61.300 0.237 0.000 1.053 104 I CB 1.637 39.816 38.000 0.300 0.000 1.241 104 I HN 0.471 nan 8.210 nan 0.000 0.421 105 K N 6.590 127.069 120.400 0.131 0.000 2.263 105 K HA 0.621 4.942 4.320 0.001 0.000 0.282 105 K C -0.393 176.279 176.600 0.120 0.000 1.089 105 K CA -0.282 56.075 56.287 0.116 0.000 0.907 105 K CB 0.996 33.538 32.500 0.069 0.000 1.148 105 K HN 0.666 nan 8.250 nan 0.000 0.470 106 A N 2.895 125.815 122.820 0.167 0.000 2.425 106 A HA 0.168 4.488 4.320 0.001 0.000 0.249 106 A C 0.663 178.289 177.584 0.070 0.000 1.084 106 A CA 0.073 52.171 52.037 0.101 0.000 0.781 106 A CB 0.322 19.366 19.000 0.073 0.000 1.019 106 A HN 0.899 nan 8.150 nan 0.000 0.490 107 S N -0.025 115.698 115.700 0.038 0.000 2.559 107 S HA 0.253 4.724 4.470 0.001 0.000 0.226 107 S C -0.244 174.368 174.600 0.021 0.000 1.000 107 S CA 0.246 58.463 58.200 0.029 0.000 0.948 107 S CB 0.146 63.358 63.200 0.021 0.000 0.870 107 S HN 0.701 nan 8.310 nan 0.000 0.497 108 D N 0.903 121.312 120.400 0.015 0.000 2.365 108 D HA 0.214 4.854 4.640 0.001 0.000 0.235 108 D C 0.435 176.736 176.300 0.000 0.000 1.368 108 D CA -0.197 53.806 54.000 0.006 0.000 1.001 108 D CB 1.383 42.182 40.800 -0.001 0.000 1.364 108 D HN -0.048 nan 8.370 nan 0.000 0.577 109 E N 0.863 121.070 120.200 0.012 0.000 2.153 109 E HA -0.143 4.207 4.350 0.001 0.000 0.194 109 E C 1.675 178.276 176.600 0.001 0.000 0.988 109 E CA 1.130 57.538 56.400 0.014 0.000 0.811 109 E CB 0.279 29.995 29.700 0.027 0.000 0.746 109 E HN 0.564 nan 8.360 nan 0.000 0.466 110 S N 0.521 116.221 115.700 -0.000 0.000 2.399 110 S HA -0.160 4.311 4.470 0.001 0.000 0.231 110 S C 1.760 176.353 174.600 -0.012 0.000 1.022 110 S CA 1.037 59.236 58.200 -0.003 0.000 0.983 110 S CB -0.164 63.036 63.200 -0.000 0.000 0.803 110 S HN 0.234 nan 8.310 nan 0.000 0.480 111 E N 1.328 121.515 120.200 -0.022 0.000 2.047 111 E HA 0.016 4.367 4.350 0.001 0.000 0.191 111 E C 2.106 178.673 176.600 -0.055 0.000 0.987 111 E CA 1.279 57.658 56.400 -0.035 0.000 0.799 111 E CB -0.398 29.277 29.700 -0.042 0.000 0.752 111 E HN 0.482 nan 8.360 nan 0.000 0.449 112 L N 1.075 122.251 121.223 -0.077 0.000 2.081 112 L HA -0.241 4.099 4.340 0.001 0.000 0.212 112 L C 2.138 178.981 176.870 -0.045 0.000 1.080 112 L CA 1.348 56.123 54.840 -0.109 0.000 0.754 112 L CB -0.388 41.608 42.059 -0.104 0.000 0.893 112 L HN 0.147 nan 8.230 nan 0.000 0.433 113 E N -0.886 119.304 120.200 -0.017 0.000 2.418 113 E HA -0.077 4.274 4.350 0.001 0.000 0.197 113 E C 1.588 178.192 176.600 0.006 0.000 1.026 113 E CA 0.583 56.985 56.400 0.004 0.000 0.862 113 E CB 0.152 29.857 29.700 0.009 0.000 0.799 113 E HN 0.305 nan 8.360 nan 0.000 0.518 114 S N 0.302 116.000 115.700 -0.003 0.000 2.554 114 S HA 0.186 4.656 4.470 0.001 0.000 0.226 114 S C 0.435 175.040 174.600 0.009 0.000 0.980 114 S CA -0.277 57.926 58.200 0.005 0.000 0.939 114 S CB 0.364 63.564 63.200 0.001 0.000 0.832 114 S HN 0.109 nan 8.310 nan 0.000 0.486 115 L N 2.568 123.791 121.223 -0.000 0.000 2.439 115 L HA 0.194 4.534 4.340 0.001 0.000 0.269 115 L C 0.250 177.158 176.870 0.062 0.000 1.179 115 L CA -0.409 54.437 54.840 0.011 0.000 0.828 115 L CB 0.265 42.304 42.059 -0.034 0.000 1.106 115 L HN 0.084 nan 8.230 nan 0.000 0.467 116 L N 2.012 123.302 121.223 0.112 0.000 2.472 116 L HA 0.179 4.520 4.340 0.001 0.000 0.260 116 L C 0.138 177.154 176.870 0.243 0.000 1.209 116 L CA 0.045 54.989 54.840 0.173 0.000 0.817 116 L CB 0.384 42.577 42.059 0.223 0.000 1.106 116 L HN 0.683 nan 8.230 nan 0.000 0.479 117 D N 0.028 120.573 120.400 0.241 0.000 2.467 117 D HA 0.331 4.972 4.640 0.001 0.000 0.245 117 D C 0.661 177.156 176.300 0.324 0.000 1.038 117 D CA -0.397 53.770 54.000 0.278 0.000 1.038 117 D CB 1.487 42.379 40.800 0.153 0.000 1.278 117 D HN 0.425 nan 8.370 nan 0.000 0.564 118 A N 0.529 123.549 122.820 0.332 0.000 1.971 118 A HA -0.244 4.077 4.320 0.001 0.000 0.222 118 A C 2.030 179.642 177.584 0.047 0.000 1.182 118 A CA 2.727 54.888 52.037 0.207 0.000 0.649 118 A CB -1.216 17.883 19.000 0.164 0.000 0.818 118 A HN 0.689 nan 8.150 nan 0.000 0.458 119 T N -0.178 114.414 114.554 0.063 0.000 2.732 119 T HA 0.117 4.468 4.350 0.001 0.000 0.261 119 T C 2.278 176.985 174.700 0.013 0.000 1.040 119 T CA 1.471 63.584 62.100 0.022 0.000 1.145 119 T CB -0.537 68.346 68.868 0.025 0.000 0.866 119 T HN 0.639 nan 8.240 nan 0.000 0.427 120 A N 0.288 123.141 122.820 0.055 0.000 2.019 120 A HA -0.097 4.224 4.320 0.001 0.000 0.219 120 A C 2.081 179.701 177.584 0.060 0.000 1.164 120 A CA 1.357 53.427 52.037 0.055 0.000 0.644 120 A CB -0.846 18.205 19.000 0.086 0.000 0.805 120 A HN 0.560 nan 8.150 nan 0.000 0.449 121 Y N 0.505 120.744 120.300 -0.102 0.000 2.176 121 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 121 Y C 2.084 177.875 175.900 -0.182 0.000 1.122 121 Y CA 1.796 59.774 58.100 -0.203 0.000 1.128 121 Y CB -0.414 37.698 38.460 -0.580 0.000 1.005 121 Y HN 0.445 nan 8.280 nan 0.000 0.509 122 E N -0.348 119.685 120.200 -0.278 0.000 2.396 122 E HA -0.149 4.201 4.350 0.001 0.000 0.200 122 E C 1.884 178.340 176.600 -0.240 0.000 1.023 122 E CA 0.612 56.840 56.400 -0.287 0.000 0.857 122 E CB -0.164 29.445 29.700 -0.151 0.000 0.775 122 E HN 0.517 nan 8.360 nan 0.000 0.525 123 A N 0.088 122.795 122.820 -0.190 0.000 2.178 123 A HA 0.009 4.329 4.320 0.001 0.000 0.211 123 A C 1.838 179.330 177.584 -0.154 0.000 1.157 123 A CA 0.296 52.254 52.037 -0.132 0.000 0.780 123 A CB 0.118 19.075 19.000 -0.072 0.000 0.828 123 A HN 0.167 nan 8.150 nan 0.000 0.476 124 L N -0.783 120.291 121.223 -0.249 0.000 2.316 124 L HA 0.241 4.581 4.340 0.001 0.000 0.207 124 L C 2.044 178.766 176.870 -0.248 0.000 1.070 124 L CA 1.206 55.917 54.840 -0.215 0.000 0.820 124 L CB -0.321 41.621 42.059 -0.196 0.000 0.992 124 L HN 0.369 nan 8.230 nan 0.000 0.466 125 L N -1.153 119.828 121.223 -0.402 0.000 2.044 125 L HA -0.068 4.273 4.340 0.001 0.000 0.205 125 L C 2.406 179.141 176.870 -0.226 0.000 1.075 125 L CA 0.830 55.450 54.840 -0.367 0.000 0.747 125 L CB -0.830 40.961 42.059 -0.445 0.000 0.903 125 L HN 0.164 nan 8.230 nan 0.000 0.435 126 E N 0.355 120.435 120.200 -0.200 0.000 2.110 126 E HA -0.264 4.087 4.350 0.001 0.000 0.193 126 E C 1.758 178.300 176.600 -0.096 0.000 0.988 126 E CA 1.238 57.561 56.400 -0.128 0.000 0.804 126 E CB -0.348 29.284 29.700 -0.114 0.000 0.745 126 E HN 0.451 nan 8.360 nan 0.000 0.458 127 D N 0.414 120.755 120.400 -0.099 0.000 2.182 127 D HA -0.135 4.506 4.640 0.001 0.000 0.201 127 D C 0.562 176.831 176.300 -0.051 0.000 0.986 127 D CA 1.055 55.016 54.000 -0.065 0.000 0.847 127 D CB 0.468 41.233 40.800 -0.058 0.000 0.942 127 D HN 0.045 nan 8.370 nan 0.000 0.467 128 E N 0.000 120.163 120.200 -0.061 0.000 2.725 128 E HA 0.000 4.350 4.350 0.001 0.000 0.291 128 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 128 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440