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 1agr_1_E DATA FIRST_RESID 51 DATA SEQUENCE VSQEEVKKWA ESLENLINHE CGLAAFKAFL KSEYSEENID FWISCEEYKK DATA SEQUENCE IKSPSKLSPK AKKIYNEFIS VQATKEVNLD SCTREETSRN MLEPTITCFD DATA SEQUENCE EAQKKIFNLM EKDSYRRFLK SRFYLDLT 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 51 V HA 0.000 nan 4.120 nan 0.000 0.244 51 V C 0.000 176.057 176.094 -0.063 0.000 1.182 51 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 51 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 52 S N 1.792 117.466 115.700 -0.042 0.000 2.552 52 S HA 0.065 4.536 4.470 0.001 0.000 0.289 52 S C 0.960 175.468 174.600 -0.154 0.000 1.304 52 S CA 0.584 58.743 58.200 -0.069 0.000 1.063 52 S CB 1.298 64.479 63.200 -0.033 0.000 0.848 52 S HN 0.880 nan 8.310 nan 0.000 0.499 53 Q N 2.991 122.714 119.800 -0.129 0.000 2.119 53 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 53 Q C 1.921 177.827 176.000 -0.156 0.000 0.972 53 Q CA 2.138 57.846 55.803 -0.158 0.000 0.847 53 Q CB -0.208 28.464 28.738 -0.110 0.000 0.903 53 Q HN 0.929 nan 8.270 nan 0.000 0.433 54 E N -0.636 119.500 120.200 -0.108 0.000 2.338 54 E HA -0.214 4.137 4.350 0.001 0.000 0.197 54 E C 1.302 177.838 176.600 -0.108 0.000 1.007 54 E CA 0.858 57.211 56.400 -0.079 0.000 0.849 54 E CB 0.142 29.817 29.700 -0.041 0.000 0.774 54 E HN 0.306 nan 8.360 nan 0.000 0.506 55 E N -0.044 120.051 120.200 -0.175 0.000 2.021 55 E HA -0.102 4.248 4.350 0.001 0.000 0.189 55 E C 1.990 178.199 176.600 -0.651 0.000 0.980 55 E CA 1.260 57.514 56.400 -0.244 0.000 0.803 55 E CB -0.312 29.305 29.700 -0.139 0.000 0.766 55 E HN 0.094 nan 8.360 nan 0.000 0.449 56 V N 1.617 121.018 119.914 -0.855 0.000 2.370 56 V HA -0.340 3.781 4.120 0.001 0.000 0.252 56 V C 2.211 178.149 176.094 -0.260 0.000 1.068 56 V CA 2.345 64.058 62.300 -0.979 0.000 1.061 56 V CB -0.549 30.884 31.823 -0.651 0.000 0.656 56 V HN 0.275 nan 8.190 nan 0.000 0.455 57 K N -0.008 120.309 120.400 -0.140 0.000 2.057 57 K HA -0.166 4.155 4.320 0.001 0.000 0.207 57 K C 2.170 178.837 176.600 0.112 0.000 1.049 57 K CA 1.366 57.683 56.287 0.050 0.000 0.931 57 K CB -0.240 32.264 32.500 0.006 0.000 0.714 57 K HN 0.442 nan 8.250 nan 0.000 0.440 58 K N -0.368 120.068 120.400 0.060 0.000 2.283 58 K HA -0.116 4.204 4.320 0.001 0.000 0.202 58 K C 1.744 178.538 176.600 0.323 0.000 1.048 58 K CA 0.789 57.167 56.287 0.152 0.000 0.948 58 K CB 0.007 32.585 32.500 0.130 0.000 0.742 58 K HN 0.212 nan 8.250 nan 0.000 0.458 59 W N 0.885 122.288 121.300 0.171 0.000 2.363 59 W HA -0.045 4.616 4.660 0.001 0.000 0.296 59 W C 2.224 178.829 176.519 0.143 0.000 1.212 59 W CA 0.723 58.170 57.345 0.169 0.000 1.260 59 W CB -0.880 28.754 29.460 0.290 0.000 1.131 59 W HN 0.061 nan 8.180 nan 0.000 0.530 60 A N -0.517 122.493 122.820 0.317 0.000 2.209 60 A HA -0.114 4.207 4.320 0.001 0.000 0.212 60 A C 1.836 179.509 177.584 0.148 0.000 1.158 60 A CA 1.388 53.453 52.037 0.047 0.000 0.742 60 A CB -0.600 18.351 19.000 -0.082 0.000 0.790 60 A HN 0.379 nan 8.150 nan 0.000 0.472 61 E N -0.528 119.788 120.200 0.192 0.000 2.442 61 E HA 0.112 4.462 4.350 0.001 0.000 0.195 61 E C -0.020 176.666 176.600 0.144 0.000 1.030 61 E CA 0.632 57.117 56.400 0.143 0.000 0.869 61 E CB 0.155 29.929 29.700 0.123 0.000 0.857 61 E HN 0.436 nan 8.360 nan 0.000 0.505 62 S N -1.136 114.664 115.700 0.166 0.000 2.675 62 S HA 0.001 4.472 4.470 0.001 0.000 0.297 62 S C -0.100 174.333 174.600 -0.279 0.000 1.035 62 S CA -0.743 57.466 58.200 0.014 0.000 0.852 62 S CB 0.490 63.707 63.200 0.027 0.000 1.051 62 S HN 0.117 nan 8.310 nan 0.000 0.451 63 L N 4.255 125.031 121.223 -0.744 0.000 2.131 63 L HA 0.154 4.494 4.340 0.001 0.000 0.210 63 L C 2.097 178.674 176.870 -0.488 0.000 1.092 63 L CA 2.316 56.461 54.840 -1.159 0.000 0.759 63 L CB -0.874 40.359 42.059 -1.377 0.000 0.903 63 L HN 0.891 nan 8.230 nan 0.000 0.435 64 E N -0.301 119.821 120.200 -0.129 0.000 2.033 64 E HA -0.276 4.075 4.350 0.001 0.000 0.199 64 E C 1.854 178.396 176.600 -0.097 0.000 1.011 64 E CA 1.713 58.079 56.400 -0.057 0.000 0.815 64 E CB -0.392 29.300 29.700 -0.014 0.000 0.755 64 E HN 0.546 nan 8.360 nan 0.000 0.451 65 N N 0.996 119.673 118.700 -0.039 0.000 2.036 65 N HA -0.194 4.546 4.740 0.001 0.000 0.195 65 N C 1.846 177.330 175.510 -0.044 0.000 1.037 65 N CA 0.843 53.935 53.050 0.070 0.000 0.855 65 N CB -0.630 37.984 38.487 0.213 0.000 1.033 65 N HN 0.057 nan 8.380 nan 0.000 0.423 66 L N 1.352 122.435 121.223 -0.233 0.000 1.971 66 L HA -0.116 4.225 4.340 0.001 0.000 0.215 66 L C 2.013 178.488 176.870 -0.657 0.000 1.072 66 L CA 1.524 55.999 54.840 -0.609 0.000 0.758 66 L CB -0.530 41.182 42.059 -0.579 0.000 0.889 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 I N -3.674 116.540 120.570 -0.593 0.000 2.676 67 I HA -0.099 4.072 4.170 0.001 0.000 0.259 67 I C 1.667 177.636 176.117 -0.245 0.000 1.194 67 I CA 1.109 62.080 61.300 -0.548 0.000 1.473 67 I CB -0.679 36.779 38.000 -0.903 0.000 1.096 67 I HN 0.263 nan 8.210 nan 0.000 0.443 68 N N 0.405 119.032 118.700 -0.120 0.000 2.457 68 N HA -0.091 4.649 4.740 0.001 0.000 0.180 68 N C 0.512 176.070 175.510 0.081 0.000 1.050 68 N CA 0.648 53.730 53.050 0.052 0.000 0.906 68 N CB -0.362 38.166 38.487 0.068 0.000 0.968 68 N HN 0.440 nan 8.380 nan 0.000 0.445 69 H N 2.163 121.189 119.070 -0.074 0.000 2.604 69 H HA 0.063 4.620 4.556 0.001 0.000 0.306 69 H C 1.060 176.344 175.328 -0.073 0.000 1.075 69 H CA -0.138 55.918 56.048 0.014 0.000 1.357 69 H CB 0.707 30.598 29.762 0.215 0.000 1.426 69 H HN 0.262 nan 8.280 nan 0.000 0.470 70 E N 2.536 122.983 120.200 0.413 0.000 2.147 70 E HA -0.237 4.114 4.350 0.001 0.000 0.199 70 E C 1.427 178.108 176.600 0.135 0.000 1.005 70 E CA 1.698 58.237 56.400 0.232 0.000 0.810 70 E CB -0.429 29.400 29.700 0.215 0.000 0.736 70 E HN 0.502 nan 8.360 nan 0.000 0.460 71 C N 1.214 120.599 119.300 0.141 0.000 2.462 71 C HA 0.015 4.476 4.460 0.001 0.000 0.278 71 C C 2.903 177.648 174.990 -0.407 0.000 1.253 71 C CA 0.826 59.801 59.018 -0.072 0.000 1.713 71 C CB -1.503 26.233 27.740 -0.006 0.000 2.049 71 C HN 0.721 nan 8.230 nan 0.000 0.477 72 G N 0.900 108.986 108.800 -1.190 0.000 2.628 72 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 72 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 72 G C 1.511 176.022 174.900 -0.648 0.000 1.240 72 G CA 1.322 45.455 45.100 -1.611 0.000 0.792 72 G HN 0.455 nan 8.290 nan 0.000 0.593 73 L N 1.507 122.464 121.223 -0.444 0.000 2.151 73 L HA -0.111 4.230 4.340 0.001 0.000 0.215 73 L C 3.026 179.838 176.870 -0.096 0.000 1.084 73 L CA 2.397 57.100 54.840 -0.227 0.000 0.764 73 L CB -0.647 41.347 42.059 -0.109 0.000 0.891 73 L HN 0.295 nan 8.230 nan 0.000 0.435 74 A N -0.780 121.994 122.820 -0.078 0.000 1.873 74 A HA -0.046 4.274 4.320 0.001 0.000 0.215 74 A C 2.464 180.088 177.584 0.068 0.000 1.186 74 A CA 1.808 53.854 52.037 0.016 0.000 0.616 74 A CB -1.187 17.840 19.000 0.045 0.000 0.823 74 A HN 0.580 nan 8.150 nan 0.000 0.442 75 A N -1.205 121.667 122.820 0.085 0.000 1.877 75 A HA -0.051 4.269 4.320 0.001 0.000 0.216 75 A C 2.057 179.802 177.584 0.268 0.000 1.186 75 A CA 1.692 53.908 52.037 0.298 0.000 0.620 75 A CB -0.785 18.491 19.000 0.460 0.000 0.822 75 A HN 0.583 nan 8.150 nan 0.000 0.443 76 F N 0.748 120.521 119.950 -0.294 0.000 2.095 76 F HA -0.173 4.355 4.527 0.001 0.000 0.298 76 F C 2.223 177.894 175.800 -0.215 0.000 1.104 76 F CA 2.201 59.853 58.000 -0.579 0.000 1.232 76 F CB -0.287 38.267 39.000 -0.742 0.000 0.987 76 F HN 0.252 nan 8.300 nan 0.000 0.475 77 K N -0.003 120.340 120.400 -0.094 0.000 2.147 77 K HA -0.138 4.183 4.320 0.001 0.000 0.205 77 K C 2.137 178.644 176.600 -0.155 0.000 1.049 77 K CA 1.153 57.355 56.287 -0.141 0.000 0.936 77 K CB -0.327 32.154 32.500 -0.032 0.000 0.722 77 K HN 0.295 nan 8.250 nan 0.000 0.446 78 A N 0.581 123.371 122.820 -0.050 0.000 1.898 78 A HA -0.125 4.196 4.320 0.001 0.000 0.216 78 A C 1.957 179.312 177.584 -0.381 0.000 1.181 78 A CA 1.176 53.220 52.037 0.012 0.000 0.620 78 A CB -0.755 18.449 19.000 0.340 0.000 0.819 78 A HN 0.504 nan 8.150 nan 0.000 0.442 79 F N 1.060 120.471 119.950 -0.898 0.000 2.051 79 F HA -0.159 4.369 4.527 0.001 0.000 0.296 79 F C 1.917 177.290 175.800 -0.711 0.000 1.122 79 F CA 1.824 59.064 58.000 -1.267 0.000 1.201 79 F CB -0.436 38.219 39.000 -0.574 0.000 0.978 79 F HN 0.126 nan 8.300 nan 0.000 0.472 80 L N 0.271 121.079 121.223 -0.691 0.000 2.189 80 L HA -0.262 4.079 4.340 0.001 0.000 0.214 80 L C 2.478 179.049 176.870 -0.499 0.000 1.097 80 L CA 1.767 56.204 54.840 -0.672 0.000 0.764 80 L CB -0.935 40.782 42.059 -0.568 0.000 0.900 80 L HN 0.250 nan 8.230 nan 0.000 0.436 81 K N 0.374 120.517 120.400 -0.428 0.000 2.097 81 K HA -0.152 4.168 4.320 0.001 0.000 0.205 81 K C 2.418 178.725 176.600 -0.488 0.000 1.050 81 K CA 1.502 57.574 56.287 -0.359 0.000 0.938 81 K CB 0.081 32.441 32.500 -0.234 0.000 0.718 81 K HN 0.347 nan 8.250 nan 0.000 0.442 82 S N 0.419 115.848 115.700 -0.451 0.000 2.387 82 S HA -0.085 4.386 4.470 0.001 0.000 0.226 82 S C 1.403 175.836 174.600 -0.278 0.000 1.026 82 S CA 0.817 58.809 58.200 -0.345 0.000 0.972 82 S CB -0.153 62.956 63.200 -0.152 0.000 0.814 82 S HN 0.321 nan 8.310 nan 0.000 0.477 83 E N 0.306 120.255 120.200 -0.417 0.000 2.512 83 E HA 0.043 4.394 4.350 0.001 0.000 0.195 83 E C -0.707 175.923 176.600 0.050 0.000 1.083 83 E CA -0.130 56.134 56.400 -0.225 0.000 0.873 83 E CB -0.378 29.026 29.700 -0.493 0.000 0.897 83 E HN 0.668 nan 8.360 nan 0.000 0.514 84 Y N 0.157 120.324 120.300 -0.221 0.000 3.491 84 Y HA -0.266 4.285 4.550 0.001 0.000 0.215 84 Y C 0.866 176.678 175.900 -0.147 0.000 1.219 84 Y CA 0.943 58.952 58.100 -0.151 0.000 1.485 84 Y CB -2.756 35.641 38.460 -0.105 0.000 1.450 84 Y HN 0.096 nan 8.280 nan 0.000 0.603 85 S N -1.770 113.873 115.700 -0.096 0.000 2.843 85 S HA 0.150 4.621 4.470 0.001 0.000 0.249 85 S C 1.255 175.775 174.600 -0.133 0.000 1.047 85 S CA -0.043 58.097 58.200 -0.101 0.000 1.042 85 S CB 0.323 63.445 63.200 -0.130 0.000 0.936 85 S HN 0.459 nan 8.310 nan 0.000 0.531 86 E N 2.832 122.951 120.200 -0.135 0.000 2.204 86 E HA -0.255 4.096 4.350 0.001 0.000 0.195 86 E C 1.543 178.118 176.600 -0.042 0.000 0.990 86 E CA 1.467 57.792 56.400 -0.125 0.000 0.821 86 E CB -0.568 29.063 29.700 -0.115 0.000 0.750 86 E HN 0.810 nan 8.360 nan 0.000 0.477 87 E N 1.650 121.857 120.200 0.011 0.000 2.396 87 E HA -0.196 4.155 4.350 0.001 0.000 0.200 87 E C 1.092 177.645 176.600 -0.078 0.000 1.023 87 E CA 0.784 57.225 56.400 0.068 0.000 0.857 87 E CB -0.452 29.341 29.700 0.155 0.000 0.775 87 E HN 0.281 nan 8.360 nan 0.000 0.525 88 N N 0.570 119.235 118.700 -0.059 0.000 2.173 88 N HA -0.065 4.676 4.740 0.001 0.000 0.184 88 N C 1.915 177.450 175.510 0.041 0.000 1.025 88 N CA 0.963 53.999 53.050 -0.024 0.000 0.852 88 N CB -0.250 38.225 38.487 -0.020 0.000 0.998 88 N HN 0.204 nan 8.380 nan 0.000 0.427 89 I N 2.035 122.615 120.570 0.016 0.000 2.353 89 I HA -0.148 4.023 4.170 0.001 0.000 0.248 89 I C 1.237 177.416 176.117 0.104 0.000 1.119 89 I CA 1.187 62.534 61.300 0.077 0.000 1.417 89 I CB -0.320 37.710 38.000 0.050 0.000 1.078 89 I HN -0.070 nan 8.210 nan 0.000 0.421 90 D N 0.078 120.488 120.400 0.017 0.000 2.116 90 D HA -0.287 4.354 4.640 0.001 0.000 0.193 90 D C 2.033 178.166 176.300 -0.278 0.000 0.998 90 D CA 1.613 55.628 54.000 0.026 0.000 0.836 90 D CB -0.584 40.342 40.800 0.211 0.000 0.951 90 D HN 0.406 nan 8.370 nan 0.000 0.449 91 F N -0.435 118.877 119.950 -1.064 0.000 2.216 91 F HA -0.143 4.385 4.527 0.001 0.000 0.300 91 F C 2.142 177.710 175.800 -0.386 0.000 1.085 91 F CA 1.182 58.386 58.000 -1.327 0.000 1.326 91 F CB -0.363 37.928 39.000 -1.182 0.000 1.027 91 F HN 0.055 nan 8.300 nan 0.000 0.497 92 W N 0.894 121.948 121.300 -0.411 0.000 2.409 92 W HA -0.093 4.567 4.660 0.001 0.000 0.299 92 W C 2.056 178.416 176.519 -0.264 0.000 1.203 92 W CA 2.086 59.242 57.345 -0.315 0.000 1.298 92 W CB -0.328 29.093 29.460 -0.065 0.000 1.127 92 W HN 0.039 nan 8.180 nan 0.000 0.528 93 I N 0.220 120.872 120.570 0.137 0.000 2.099 93 I HA -0.403 3.768 4.170 0.001 0.000 0.239 93 I C 2.585 178.603 176.117 -0.165 0.000 1.066 93 I CA 1.864 63.173 61.300 0.015 0.000 1.324 93 I CB -1.077 37.015 38.000 0.152 0.000 1.037 93 I HN -0.161 nan 8.210 nan 0.000 0.401 94 S N 0.016 115.643 115.700 -0.121 0.000 2.380 94 S HA -0.262 4.208 4.470 0.001 0.000 0.229 94 S C 2.081 176.530 174.600 -0.251 0.000 1.043 94 S CA 1.775 59.910 58.200 -0.108 0.000 1.038 94 S CB -0.624 62.602 63.200 0.044 0.000 0.872 94 S HN 0.506 nan 8.310 nan 0.000 0.456 95 C N 1.529 120.522 119.300 -0.512 0.000 2.446 95 C HA 0.062 4.522 4.460 0.001 0.000 0.279 95 C C 2.630 177.417 174.990 -0.339 0.000 1.366 95 C CA 0.141 58.879 59.018 -0.467 0.000 1.763 95 C CB -1.073 26.246 27.740 -0.702 0.000 1.929 95 C HN 0.523 nan 8.230 nan 0.000 0.509 96 E N 1.182 121.089 120.200 -0.489 0.000 2.107 96 E HA -0.118 4.233 4.350 0.001 0.000 0.191 96 E C 1.911 178.390 176.600 -0.201 0.000 0.982 96 E CA 0.963 57.102 56.400 -0.435 0.000 0.809 96 E CB -0.351 28.979 29.700 -0.617 0.000 0.756 96 E HN 0.702 nan 8.360 nan 0.000 0.459 97 E N 0.305 120.427 120.200 -0.129 0.000 2.001 97 E HA -0.211 4.140 4.350 0.001 0.000 0.195 97 E C 2.045 178.659 176.600 0.023 0.000 1.002 97 E CA 1.144 57.522 56.400 -0.036 0.000 0.819 97 E CB -0.467 29.235 29.700 0.003 0.000 0.769 97 E HN 0.186 nan 8.360 nan 0.000 0.454 98 Y N 2.221 122.480 120.300 -0.068 0.000 2.096 98 Y HA -0.349 4.201 4.550 0.001 0.000 0.278 98 Y C 2.083 177.968 175.900 -0.026 0.000 1.192 98 Y CA 1.958 60.054 58.100 -0.006 0.000 1.143 98 Y CB -0.003 38.500 38.460 0.072 0.000 0.963 98 Y HN -0.086 nan 8.280 nan 0.000 0.505 99 K N -0.276 120.177 120.400 0.089 0.000 2.113 99 K HA -0.208 4.113 4.320 0.001 0.000 0.208 99 K C 1.879 178.424 176.600 -0.091 0.000 1.047 99 K CA 1.598 57.870 56.287 -0.023 0.000 0.928 99 K CB -0.191 32.273 32.500 -0.060 0.000 0.716 99 K HN 0.281 nan 8.250 nan 0.000 0.446 100 K N 0.931 121.281 120.400 -0.084 0.000 2.211 100 K HA 0.014 4.335 4.320 0.001 0.000 0.203 100 K C 1.174 177.718 176.600 -0.095 0.000 1.050 100 K CA 0.368 56.606 56.287 -0.081 0.000 0.945 100 K CB -0.461 32.001 32.500 -0.064 0.000 0.732 100 K HN 0.211 nan 8.250 nan 0.000 0.451 101 I N 2.395 122.887 120.570 -0.129 0.000 2.906 101 I HA -0.210 3.960 4.170 0.001 0.000 0.302 101 I C 1.447 177.484 176.117 -0.133 0.000 1.220 101 I CA 0.606 61.819 61.300 -0.144 0.000 1.441 101 I CB 0.350 38.210 38.000 -0.233 0.000 1.336 101 I HN 0.008 nan 8.210 nan 0.000 0.565 102 K N 3.098 123.442 120.400 -0.095 0.000 2.403 102 K HA 0.077 4.398 4.320 0.001 0.000 0.199 102 K C 0.704 177.263 176.600 -0.069 0.000 1.199 102 K CA 0.271 56.512 56.287 -0.077 0.000 0.924 102 K CB 0.083 32.550 32.500 -0.055 0.000 1.137 102 K HN 0.610 nan 8.250 nan 0.000 0.510 103 S N 3.141 118.805 115.700 -0.061 0.000 2.498 103 S HA 0.089 4.559 4.470 0.001 0.000 0.281 103 S C -1.840 172.726 174.600 -0.056 0.000 1.265 103 S CA -1.053 57.118 58.200 -0.048 0.000 1.071 103 S CB 0.910 64.089 63.200 -0.035 0.000 0.894 103 S HN -0.133 nan 8.310 nan 0.000 0.491 104 P HA -0.111 nan 4.420 nan 0.000 0.216 104 P C 1.435 178.715 177.300 -0.033 0.000 1.150 104 P CA 1.383 64.456 63.100 -0.044 0.000 0.843 104 P CB 0.012 31.692 31.700 -0.032 0.000 0.787 105 S N -1.884 113.801 115.700 -0.024 0.000 2.458 105 S HA 0.062 4.533 4.470 0.001 0.000 0.223 105 S C 1.761 176.359 174.600 -0.003 0.000 1.019 105 S CA 0.386 58.580 58.200 -0.011 0.000 0.937 105 S CB -0.515 62.681 63.200 -0.007 0.000 0.788 105 S HN -0.010 nan 8.310 nan 0.000 0.511 106 K N 1.284 121.676 120.400 -0.012 0.000 2.097 106 K HA 0.162 4.483 4.320 0.001 0.000 0.205 106 K C 1.938 178.548 176.600 0.016 0.000 1.050 106 K CA 0.520 56.807 56.287 0.000 0.000 0.938 106 K CB -0.924 31.567 32.500 -0.015 0.000 0.718 106 K HN 0.305 nan 8.250 nan 0.000 0.442 107 L N 1.532 122.736 121.223 -0.031 0.000 2.021 107 L HA -0.266 4.075 4.340 0.001 0.000 0.215 107 L C 2.581 179.548 176.870 0.163 0.000 1.074 107 L CA 2.014 56.822 54.840 -0.053 0.000 0.760 107 L CB -0.895 41.077 42.059 -0.145 0.000 0.889 107 L HN 0.198 nan 8.230 nan 0.000 0.433 108 S N -0.512 115.255 115.700 0.111 0.000 2.357 108 S HA -0.007 4.464 4.470 0.001 0.000 0.221 108 S C -0.302 174.385 174.600 0.145 0.000 1.031 108 S CA 1.157 59.437 58.200 0.133 0.000 0.982 108 S CB -1.253 61.985 63.200 0.063 0.000 0.853 108 S HN 0.416 nan 8.310 nan 0.000 0.458 109 P HA -0.064 nan 4.420 nan 0.000 0.222 109 P C 1.149 178.530 177.300 0.134 0.000 1.147 109 P CA 1.123 64.281 63.100 0.096 0.000 0.790 109 P CB 0.004 31.741 31.700 0.062 0.000 0.780 110 K N 1.410 121.928 120.400 0.196 0.000 1.991 110 K HA 0.041 4.362 4.320 0.001 0.000 0.207 110 K C 2.238 179.018 176.600 0.300 0.000 1.045 110 K CA 1.675 58.111 56.287 0.249 0.000 0.937 110 K CB -1.500 31.199 32.500 0.330 0.000 0.720 110 K HN -0.085 nan 8.250 nan 0.000 0.438 111 A N 1.264 124.364 122.820 0.467 0.000 1.997 111 A HA -0.239 4.082 4.320 0.001 0.000 0.221 111 A C 1.958 179.758 177.584 0.359 0.000 1.172 111 A CA 2.131 54.389 52.037 0.369 0.000 0.645 111 A CB -0.526 18.659 19.000 0.308 0.000 0.813 111 A HN 0.430 nan 8.150 nan 0.000 0.454 112 K N -0.838 119.700 120.400 0.230 0.000 2.228 112 K HA -0.048 4.273 4.320 0.001 0.000 0.202 112 K C 2.123 178.815 176.600 0.154 0.000 1.051 112 K CA 1.052 57.438 56.287 0.166 0.000 0.960 112 K CB -0.047 32.508 32.500 0.092 0.000 0.743 112 K HN 0.525 nan 8.250 nan 0.000 0.458 113 K N 1.584 122.057 120.400 0.121 0.000 1.984 113 K HA -0.080 4.241 4.320 0.001 0.000 0.209 113 K C 2.079 178.690 176.600 0.018 0.000 1.046 113 K CA 1.047 57.365 56.287 0.053 0.000 0.934 113 K CB -0.074 32.450 32.500 0.039 0.000 0.717 113 K HN -0.018 nan 8.250 nan 0.000 0.438 114 I N 0.483 121.062 120.570 0.014 0.000 2.118 114 I HA -0.349 3.822 4.170 0.001 0.000 0.241 114 I C 2.449 178.577 176.117 0.019 0.000 1.070 114 I CA 1.673 62.929 61.300 -0.073 0.000 1.327 114 I CB -0.490 37.256 38.000 -0.423 0.000 1.034 114 I HN 0.298 nan 8.210 nan 0.000 0.405 115 Y N 2.272 122.606 120.300 0.057 0.000 2.097 115 Y HA -0.330 4.221 4.550 0.001 0.000 0.282 115 Y C 2.358 178.296 175.900 0.063 0.000 1.152 115 Y CA 2.074 60.275 58.100 0.168 0.000 1.136 115 Y CB -0.510 38.113 38.460 0.271 0.000 0.975 115 Y HN 0.183 nan 8.280 nan 0.000 0.498 116 N N 0.241 119.139 118.700 0.329 0.000 2.272 116 N HA -0.177 4.564 4.740 0.001 0.000 0.185 116 N C 1.772 177.270 175.510 -0.019 0.000 1.014 116 N CA 1.599 54.754 53.050 0.175 0.000 0.870 116 N CB -0.220 38.341 38.487 0.123 0.000 0.975 116 N HN 0.661 nan 8.380 nan 0.000 0.433 117 E N -1.608 118.513 120.200 -0.132 0.000 2.206 117 E HA 0.051 4.401 4.350 0.001 0.000 0.195 117 E C 0.376 176.789 176.600 -0.312 0.000 0.935 117 E CA 0.416 56.623 56.400 -0.322 0.000 0.875 117 E CB 0.166 29.502 29.700 -0.606 0.000 0.841 117 E HN 0.201 nan 8.360 nan 0.000 0.477 118 F N -0.217 119.679 119.950 -0.090 0.000 2.724 118 F HA 0.305 4.833 4.527 0.001 0.000 0.306 118 F C 1.721 177.321 175.800 -0.335 0.000 1.100 118 F CA -0.043 57.864 58.000 -0.155 0.000 1.255 118 F CB 0.710 39.724 39.000 0.023 0.000 1.072 118 F HN 0.027 nan 8.300 nan 0.000 0.589 119 I N -2.324 118.115 120.570 -0.218 0.000 4.433 119 I HA 0.075 4.245 4.170 0.001 0.000 0.322 119 I C 0.940 176.706 176.117 -0.585 0.000 1.284 119 I CA 0.371 61.398 61.300 -0.454 0.000 1.269 119 I CB -0.221 37.475 38.000 -0.505 0.000 1.219 119 I HN -0.125 nan 8.210 nan 0.000 0.436 120 S N 1.566 116.929 115.700 -0.562 0.000 2.549 120 S HA 0.076 4.547 4.470 0.001 0.000 0.286 120 S C 1.397 175.906 174.600 -0.152 0.000 1.314 120 S CA -0.154 57.858 58.200 -0.314 0.000 1.062 120 S CB 1.345 64.509 63.200 -0.060 0.000 0.865 120 S HN 0.080 nan 8.310 nan 0.000 0.498 121 V N 4.826 124.690 119.914 -0.082 0.000 2.660 121 V HA -0.166 3.955 4.120 0.001 0.000 0.257 121 V C 2.010 178.087 176.094 -0.029 0.000 1.088 121 V CA 2.007 64.280 62.300 -0.045 0.000 1.106 121 V CB -0.618 31.198 31.823 -0.012 0.000 0.686 121 V HN 0.882 nan 8.190 nan 0.000 0.481 122 Q N -0.625 119.166 119.800 -0.016 0.000 2.247 122 Q HA 0.370 4.711 4.340 0.001 0.000 0.204 122 Q C 0.859 176.845 176.000 -0.023 0.000 0.872 122 Q CA 0.132 55.929 55.803 -0.010 0.000 0.951 122 Q CB 0.437 29.180 28.738 0.009 0.000 1.099 122 Q HN 0.565 nan 8.270 nan 0.000 0.501 123 A N 0.973 123.765 122.820 -0.047 0.000 2.513 123 A HA 0.010 4.330 4.320 0.001 0.000 0.274 123 A C 1.156 178.712 177.584 -0.047 0.000 1.115 123 A CA 0.162 52.162 52.037 -0.062 0.000 0.792 123 A CB -0.061 18.883 19.000 -0.094 0.000 1.053 123 A HN 0.258 nan 8.150 nan 0.000 0.515 124 T N 1.984 116.511 114.554 -0.046 0.000 2.755 124 T HA -0.205 4.146 4.350 0.001 0.000 0.266 124 T C 1.139 175.830 174.700 -0.015 0.000 1.041 124 T CA 2.302 64.382 62.100 -0.033 0.000 1.147 124 T CB -0.190 68.654 68.868 -0.039 0.000 0.847 124 T HN 0.747 nan 8.240 nan 0.000 0.478 125 K N 0.994 121.387 120.400 -0.012 0.000 2.758 125 K HA 0.212 4.533 4.320 0.001 0.000 0.208 125 K C -0.140 176.539 176.600 0.131 0.000 1.091 125 K CA -0.207 56.128 56.287 0.080 0.000 1.059 125 K CB 0.716 33.304 32.500 0.147 0.000 0.801 125 K HN 0.387 nan 8.250 nan 0.000 0.470 126 E N 2.282 122.497 120.200 0.026 0.000 2.694 126 E HA -0.059 4.292 4.350 0.001 0.000 0.250 126 E C 0.143 176.717 176.600 -0.044 0.000 0.963 126 E CA -0.327 56.057 56.400 -0.026 0.000 0.949 126 E CB 0.528 30.192 29.700 -0.059 0.000 0.911 126 E HN 0.112 nan 8.360 nan 0.000 0.500 127 V N 2.714 122.552 119.914 -0.127 0.000 3.083 127 V HA 0.217 4.338 4.120 0.001 0.000 0.306 127 V C 0.307 176.298 176.094 -0.172 0.000 1.077 127 V CA -0.951 61.229 62.300 -0.200 0.000 1.073 127 V CB 1.470 33.027 31.823 -0.443 0.000 1.081 127 V HN 0.692 nan 8.190 nan 0.000 0.474 128 N N 2.653 121.273 118.700 -0.134 0.000 2.439 128 N HA 0.456 5.196 4.740 0.001 0.000 0.243 128 N C -1.116 174.340 175.510 -0.090 0.000 1.088 128 N CA -0.043 52.952 53.050 -0.092 0.000 0.940 128 N CB -0.281 38.168 38.487 -0.063 0.000 1.180 128 N HN 0.782 nan 8.380 nan 0.000 0.505 129 L N 2.036 123.206 121.223 -0.088 0.000 2.422 129 L HA 0.337 4.678 4.340 0.001 0.000 0.264 129 L C -0.493 176.351 176.870 -0.042 0.000 0.984 129 L CA -1.245 53.553 54.840 -0.069 0.000 0.819 129 L CB 2.199 44.199 42.059 -0.098 0.000 1.330 129 L HN 0.407 nan 8.230 nan 0.000 0.410 130 D N 0.865 121.252 120.400 -0.021 0.000 2.425 130 D HA -0.031 4.610 4.640 0.001 0.000 0.247 130 D C 1.002 177.299 176.300 -0.005 0.000 1.147 130 D CA -0.054 53.940 54.000 -0.010 0.000 0.879 130 D CB 1.667 42.468 40.800 0.001 0.000 1.179 130 D HN 0.466 nan 8.370 nan 0.000 0.456 131 S N 1.618 117.316 115.700 -0.004 0.000 2.429 131 S HA -0.345 4.126 4.470 0.001 0.000 0.251 131 S C 2.099 176.708 174.600 0.016 0.000 1.104 131 S CA 2.259 60.462 58.200 0.005 0.000 1.130 131 S CB -0.596 62.608 63.200 0.007 0.000 1.000 131 S HN 0.797 nan 8.310 nan 0.000 0.449 132 C N -0.120 119.190 119.300 0.016 0.000 2.429 132 C HA -0.008 4.453 4.460 0.001 0.000 0.277 132 C C 2.672 177.680 174.990 0.030 0.000 1.262 132 C CA 1.358 60.389 59.018 0.022 0.000 1.733 132 C CB -1.959 25.793 27.740 0.020 0.000 2.010 132 C HN 0.578 nan 8.230 nan 0.000 0.483 133 T N 0.470 115.041 114.554 0.028 0.000 2.777 133 T HA -0.125 4.226 4.350 0.001 0.000 0.266 133 T C 2.126 176.855 174.700 0.048 0.000 1.040 133 T CA 1.679 63.803 62.100 0.039 0.000 1.141 133 T CB -0.461 68.427 68.868 0.034 0.000 0.868 133 T HN 0.680 nan 8.240 nan 0.000 0.444 134 R N 1.079 121.595 120.500 0.028 0.000 2.096 134 R HA -0.091 4.250 4.340 0.001 0.000 0.235 134 R C 2.068 178.420 176.300 0.087 0.000 1.127 134 R CA 1.486 57.604 56.100 0.030 0.000 0.968 134 R CB -0.029 30.265 30.300 -0.010 0.000 0.861 134 R HN 0.490 nan 8.270 nan 0.000 0.440 135 E N -0.222 120.020 120.200 0.069 0.000 2.158 135 E HA -0.162 4.189 4.350 0.001 0.000 0.191 135 E C 1.754 178.397 176.600 0.073 0.000 0.982 135 E CA 0.792 57.238 56.400 0.077 0.000 0.823 135 E CB 0.064 29.794 29.700 0.051 0.000 0.766 135 E HN 0.436 nan 8.360 nan 0.000 0.468 136 E N 0.730 120.967 120.200 0.062 0.000 2.031 136 E HA -0.186 4.165 4.350 0.001 0.000 0.193 136 E C 1.817 178.455 176.600 0.063 0.000 0.994 136 E CA 1.687 58.118 56.400 0.052 0.000 0.800 136 E CB 0.068 29.797 29.700 0.048 0.000 0.752 136 E HN 0.057 nan 8.360 nan 0.000 0.447 137 T N 0.180 114.795 114.554 0.102 0.000 2.737 137 T HA -0.153 4.197 4.350 0.001 0.000 0.269 137 T C 2.016 176.824 174.700 0.179 0.000 1.040 137 T CA 1.383 63.570 62.100 0.145 0.000 1.142 137 T CB -0.241 68.778 68.868 0.250 0.000 0.861 137 T HN 0.101 nan 8.240 nan 0.000 0.456 138 S N 0.755 116.585 115.700 0.216 0.000 2.368 138 S HA -0.057 4.414 4.470 0.001 0.000 0.225 138 S C 2.172 176.780 174.600 0.012 0.000 1.030 138 S CA 0.941 59.238 58.200 0.162 0.000 0.999 138 S CB -0.151 63.157 63.200 0.180 0.000 0.844 138 S HN 0.496 nan 8.310 nan 0.000 0.459 139 R N 1.388 121.899 120.500 0.018 0.000 2.092 139 R HA 0.039 4.379 4.340 0.001 0.000 0.231 139 R C 1.815 178.093 176.300 -0.035 0.000 1.119 139 R CA 1.240 57.334 56.100 -0.011 0.000 0.970 139 R CB -0.378 29.922 30.300 0.000 0.000 0.864 139 R HN 0.293 nan 8.270 nan 0.000 0.440 140 N N 0.414 119.090 118.700 -0.041 0.000 2.272 140 N HA -0.128 4.613 4.740 0.001 0.000 0.185 140 N C 1.350 176.788 175.510 -0.119 0.000 1.014 140 N CA 1.130 54.128 53.050 -0.087 0.000 0.870 140 N CB -0.063 38.347 38.487 -0.129 0.000 0.975 140 N HN 0.131 nan 8.380 nan 0.000 0.433 141 M N 0.011 119.536 119.600 -0.125 0.000 2.630 141 M HA 0.081 4.562 4.480 0.001 0.000 0.254 141 M C 1.459 177.690 176.300 -0.116 0.000 1.092 141 M CA 0.468 55.672 55.300 -0.160 0.000 1.087 141 M CB -0.636 31.780 32.600 -0.308 0.000 1.453 141 M HN 0.158 nan 8.290 nan 0.000 0.509 142 L N -0.734 120.438 121.223 -0.086 0.000 2.270 142 L HA -0.043 4.298 4.340 0.001 0.000 0.210 142 L C 0.649 177.493 176.870 -0.044 0.000 1.104 142 L CA 0.690 55.493 54.840 -0.061 0.000 0.804 142 L CB -0.029 42.002 42.059 -0.047 0.000 0.937 142 L HN 0.188 nan 8.230 nan 0.000 0.450 143 E N -0.187 119.987 120.200 -0.043 0.000 3.284 143 E HA 0.214 4.565 4.350 0.001 0.000 0.277 143 E C -2.466 174.118 176.600 -0.025 0.000 1.218 143 E CA -1.853 54.530 56.400 -0.028 0.000 0.925 143 E CB 0.664 30.350 29.700 -0.025 0.000 1.409 143 E HN -0.163 nan 8.360 nan 0.000 0.388 144 P HA -0.059 nan 4.420 nan 0.000 0.237 144 P C -0.114 177.222 177.300 0.059 0.000 1.149 144 P CA 0.612 63.728 63.100 0.026 0.000 1.254 144 P CB -0.017 31.741 31.700 0.097 0.000 1.382 145 T N 0.028 114.598 114.554 0.027 0.000 2.793 145 T HA 0.249 4.600 4.350 0.001 0.000 0.299 145 T C 1.341 176.091 174.700 0.083 0.000 1.038 145 T CA -0.588 61.523 62.100 0.019 0.000 0.948 145 T CB 0.366 69.231 68.868 -0.006 0.000 1.231 145 T HN 0.221 nan 8.240 nan 0.000 0.538 146 I N -1.247 119.330 120.570 0.011 0.000 3.684 146 I HA 0.205 4.376 4.170 0.001 0.000 0.304 146 I C 1.550 177.754 176.117 0.145 0.000 1.278 146 I CA 0.140 61.464 61.300 0.040 0.000 1.272 146 I CB -0.658 37.289 38.000 -0.089 0.000 1.029 146 I HN 0.736 nan 8.210 nan 0.000 0.458 147 T N -3.620 110.982 114.554 0.081 0.000 3.214 147 T HA 0.141 4.492 4.350 0.001 0.000 0.264 147 T C 1.412 176.112 174.700 0.001 0.000 1.012 147 T CA -0.063 62.067 62.100 0.051 0.000 0.901 147 T CB -0.553 68.326 68.868 0.017 0.000 1.070 147 T HN 0.493 nan 8.240 nan 0.000 0.561 148 C N 0.977 120.248 119.300 -0.049 0.000 2.413 148 C HA 0.068 4.528 4.460 0.001 0.000 0.276 148 C C 1.048 175.737 174.990 -0.502 0.000 1.236 148 C CA 0.478 59.263 59.018 -0.388 0.000 1.735 148 C CB -1.278 26.013 27.740 -0.750 0.000 2.031 148 C HN 0.690 nan 8.230 nan 0.000 0.474 149 F N 0.759 120.721 119.950 0.020 0.000 2.923 149 F HA 0.293 4.821 4.527 0.001 0.000 0.314 149 F C 1.184 177.028 175.800 0.074 0.000 1.196 149 F CA -0.304 57.737 58.000 0.069 0.000 1.320 149 F CB -0.430 38.585 39.000 0.026 0.000 0.953 149 F HN 0.112 nan 8.300 nan 0.000 0.505 150 D N 0.335 120.825 120.400 0.150 0.000 2.137 150 D HA -0.093 4.548 4.640 0.001 0.000 0.202 150 D C 2.118 178.494 176.300 0.126 0.000 0.970 150 D CA 1.146 55.213 54.000 0.112 0.000 0.837 150 D CB 0.226 41.061 40.800 0.059 0.000 0.981 150 D HN 0.094 nan 8.370 nan 0.000 0.475 151 E N 0.503 120.777 120.200 0.123 0.000 2.106 151 E HA -0.057 4.294 4.350 0.001 0.000 0.192 151 E C 1.991 178.690 176.600 0.164 0.000 0.984 151 E CA 0.750 57.221 56.400 0.119 0.000 0.806 151 E CB -0.272 29.481 29.700 0.088 0.000 0.750 151 E HN 0.204 nan 8.360 nan 0.000 0.458 152 A N 0.977 123.935 122.820 0.229 0.000 1.873 152 A HA -0.193 4.128 4.320 0.001 0.000 0.215 152 A C 2.168 180.002 177.584 0.416 0.000 1.186 152 A CA 1.513 53.713 52.037 0.272 0.000 0.616 152 A CB -0.492 18.718 19.000 0.350 0.000 0.823 152 A HN 0.202 nan 8.150 nan 0.000 0.442 153 Q N -0.497 119.592 119.800 0.481 0.000 2.167 153 Q HA -0.177 4.164 4.340 0.001 0.000 0.202 153 Q C 2.143 178.356 176.000 0.354 0.000 0.970 153 Q CA 1.675 57.736 55.803 0.430 0.000 0.855 153 Q CB -0.095 28.677 28.738 0.056 0.000 0.911 153 Q HN 0.700 nan 8.270 nan 0.000 0.438 154 K N 0.046 120.596 120.400 0.251 0.000 2.025 154 K HA -0.151 4.169 4.320 0.001 0.000 0.207 154 K C 1.950 178.707 176.600 0.261 0.000 1.049 154 K CA 0.913 57.335 56.287 0.226 0.000 0.933 154 K CB 0.177 32.762 32.500 0.141 0.000 0.714 154 K HN -0.057 nan 8.250 nan 0.000 0.438 155 K N 1.293 121.815 120.400 0.203 0.000 1.971 155 K HA -0.150 4.171 4.320 0.001 0.000 0.221 155 K C 2.065 178.761 176.600 0.159 0.000 1.050 155 K CA 1.240 57.616 56.287 0.149 0.000 0.967 155 K CB -0.865 31.692 32.500 0.096 0.000 0.733 155 K HN 0.199 nan 8.250 nan 0.000 0.445 156 I N 0.808 121.482 120.570 0.173 0.000 2.381 156 I HA -0.277 3.894 4.170 0.001 0.000 0.255 156 I C 2.332 178.567 176.117 0.197 0.000 1.140 156 I CA 1.164 62.560 61.300 0.160 0.000 1.404 156 I CB -0.970 37.150 38.000 0.200 0.000 1.075 156 I HN 0.044 nan 8.210 nan 0.000 0.433 157 F N 2.496 122.537 119.950 0.153 0.000 2.113 157 F HA -0.231 4.297 4.527 0.001 0.000 0.297 157 F C 2.354 178.161 175.800 0.012 0.000 1.103 157 F CA 1.981 60.024 58.000 0.072 0.000 1.248 157 F CB -0.464 38.614 39.000 0.130 0.000 0.999 157 F HN 0.087 nan 8.300 nan 0.000 0.475 158 N N 0.745 119.475 118.700 0.049 0.000 2.166 158 N HA -0.197 4.544 4.740 0.001 0.000 0.186 158 N C 1.843 177.307 175.510 -0.076 0.000 1.019 158 N CA 1.551 54.581 53.050 -0.032 0.000 0.856 158 N CB -0.565 37.974 38.487 0.087 0.000 0.993 158 N HN 0.397 nan 8.380 nan 0.000 0.426 159 L N 0.586 121.792 121.223 -0.030 0.000 1.989 159 L HA -0.038 4.303 4.340 0.001 0.000 0.211 159 L C 2.113 178.956 176.870 -0.045 0.000 1.071 159 L CA 1.762 56.587 54.840 -0.024 0.000 0.749 159 L CB -0.778 41.277 42.059 -0.006 0.000 0.890 159 L HN 0.279 nan 8.230 nan 0.000 0.431 160 M N -1.038 118.509 119.600 -0.088 0.000 2.279 160 M HA -0.198 4.283 4.480 0.001 0.000 0.264 160 M C 2.174 178.437 176.300 -0.062 0.000 1.062 160 M CA 1.860 57.136 55.300 -0.041 0.000 1.099 160 M CB -0.358 32.217 32.600 -0.042 0.000 1.394 160 M HN 0.440 nan 8.290 nan 0.000 0.426 161 E N 0.669 120.704 120.200 -0.274 0.000 2.086 161 E HA -0.117 4.234 4.350 0.001 0.000 0.190 161 E C 1.801 178.424 176.600 0.039 0.000 0.975 161 E CA 0.741 57.007 56.400 -0.223 0.000 0.813 161 E CB 0.296 29.704 29.700 -0.487 0.000 0.768 161 E HN 0.421 nan 8.360 nan 0.000 0.457 162 K N 0.327 120.722 120.400 -0.007 0.000 2.062 162 K HA -0.084 4.236 4.320 0.001 0.000 0.205 162 K C 1.534 178.165 176.600 0.052 0.000 1.051 162 K CA 1.332 57.636 56.287 0.029 0.000 0.941 162 K CB -0.025 32.481 32.500 0.010 0.000 0.719 162 K HN 0.093 nan 8.250 nan 0.000 0.440 163 D N 0.084 120.518 120.400 0.057 0.000 2.373 163 D HA 0.022 4.662 4.640 0.001 0.000 0.265 163 D C 1.744 178.127 176.300 0.139 0.000 1.316 163 D CA 0.887 54.930 54.000 0.072 0.000 1.005 163 D CB -0.142 40.685 40.800 0.044 0.000 0.936 163 D HN -0.188 nan 8.370 nan 0.000 0.299 164 S N -0.740 115.063 115.700 0.173 0.000 2.390 164 S HA -0.278 4.192 4.470 0.001 0.000 0.234 164 S C 1.919 176.823 174.600 0.506 0.000 1.063 164 S CA 1.783 60.175 58.200 0.321 0.000 1.108 164 S CB -0.881 62.451 63.200 0.220 0.000 0.975 164 S HN 0.432 nan 8.310 nan 0.000 0.442 165 Y N 3.114 123.608 120.300 0.323 0.000 2.081 165 Y HA -0.230 4.321 4.550 0.001 0.000 0.280 165 Y C 2.333 178.326 175.900 0.155 0.000 1.163 165 Y CA 1.657 59.910 58.100 0.254 0.000 1.135 165 Y CB -0.427 37.989 38.460 -0.073 0.000 0.970 165 Y HN 0.058 nan 8.280 nan 0.000 0.498 166 R N 0.171 120.611 120.500 -0.101 0.000 2.105 166 R HA -0.162 4.179 4.340 0.001 0.000 0.239 166 R C 2.422 178.632 176.300 -0.150 0.000 1.135 166 R CA 1.731 57.696 56.100 -0.224 0.000 0.967 166 R CB -0.878 29.380 30.300 -0.071 0.000 0.861 166 R HN 0.364 nan 8.270 nan 0.000 0.442 167 R N -0.121 120.390 120.500 0.018 0.000 2.115 167 R HA -0.070 4.271 4.340 0.001 0.000 0.226 167 R C 2.089 178.316 176.300 -0.122 0.000 1.100 167 R CA 0.845 57.001 56.100 0.093 0.000 0.980 167 R CB -0.305 30.195 30.300 0.333 0.000 0.875 167 R HN 0.174 nan 8.270 nan 0.000 0.445 168 F N 0.773 120.374 119.950 -0.581 0.000 2.113 168 F HA -0.089 4.439 4.527 0.001 0.000 0.297 168 F C 1.310 176.783 175.800 -0.544 0.000 1.103 168 F CA 1.365 58.638 58.000 -1.211 0.000 1.248 168 F CB -0.149 38.390 39.000 -0.769 0.000 0.999 168 F HN -0.059 nan 8.300 nan 0.000 0.475 169 L N 0.219 121.060 121.223 -0.636 0.000 2.633 169 L HA -0.113 4.228 4.340 0.001 0.000 0.235 169 L C 1.608 178.271 176.870 -0.344 0.000 1.163 169 L CA 0.999 55.418 54.840 -0.702 0.000 0.859 169 L CB -0.632 41.012 42.059 -0.692 0.000 0.973 169 L HN 0.218 nan 8.230 nan 0.000 0.451 170 K N -0.874 119.359 120.400 -0.278 0.000 2.380 170 K HA 0.096 4.417 4.320 0.001 0.000 0.198 170 K C 1.160 177.709 176.600 -0.084 0.000 1.070 170 K CA 0.012 56.227 56.287 -0.122 0.000 1.040 170 K CB 0.728 33.182 32.500 -0.078 0.000 0.903 170 K HN 0.250 nan 8.250 nan 0.000 0.549 171 S N 1.032 116.641 115.700 -0.150 0.000 2.641 171 S HA 0.073 4.544 4.470 0.001 0.000 0.261 171 S C 1.258 175.844 174.600 -0.023 0.000 1.257 171 S CA -0.568 57.633 58.200 0.002 0.000 0.983 171 S CB 1.142 64.435 63.200 0.155 0.000 0.990 171 S HN 0.312 nan 8.310 nan 0.000 0.572 172 R N -0.530 119.982 120.500 0.020 0.000 2.093 172 R HA 0.062 4.403 4.340 0.001 0.000 0.224 172 R C 1.703 177.945 176.300 -0.096 0.000 1.101 172 R CA 1.071 57.119 56.100 -0.088 0.000 0.979 172 R CB -1.066 29.142 30.300 -0.155 0.000 0.877 172 R HN 0.556 nan 8.270 nan 0.000 0.441 173 F N 0.669 120.606 119.950 -0.022 0.000 2.135 173 F HA -0.296 4.232 4.527 0.001 0.000 0.300 173 F C 2.353 178.152 175.800 -0.003 0.000 1.074 173 F CA 1.998 60.038 58.000 0.067 0.000 1.262 173 F CB -0.531 38.623 39.000 0.257 0.000 1.013 173 F HN 0.081 nan 8.300 nan 0.000 0.489 174 Y N -0.225 119.876 120.300 -0.331 0.000 2.266 174 Y HA 0.128 4.679 4.550 0.001 0.000 0.294 174 Y C 1.927 177.742 175.900 -0.141 0.000 1.127 174 Y CA 0.904 58.796 58.100 -0.347 0.000 1.140 174 Y CB -0.492 37.444 38.460 -0.873 0.000 1.071 174 Y HN -0.112 nan 8.280 nan 0.000 0.525 175 L N 0.612 121.702 121.223 -0.221 0.000 2.456 175 L HA -0.142 4.199 4.340 0.001 0.000 0.224 175 L C 1.619 178.359 176.870 -0.217 0.000 1.148 175 L CA 1.114 55.807 54.840 -0.246 0.000 0.825 175 L CB -0.386 41.618 42.059 -0.091 0.000 0.937 175 L HN 0.286 nan 8.230 nan 0.000 0.450 176 D N 0.182 120.476 120.400 -0.177 0.000 2.317 176 D HA -0.058 4.583 4.640 0.001 0.000 0.211 176 D C 2.006 178.222 176.300 -0.140 0.000 0.966 176 D CA 0.784 54.704 54.000 -0.134 0.000 0.876 176 D CB 0.347 41.081 40.800 -0.110 0.000 0.927 176 D HN 0.345 nan 8.370 nan 0.000 0.519 177 L N -0.644 120.456 121.223 -0.206 0.000 2.477 177 L HA 0.107 4.448 4.340 0.001 0.000 0.220 177 L C 1.222 177.933 176.870 -0.266 0.000 1.106 177 L CA 0.399 55.111 54.840 -0.213 0.000 0.851 177 L CB 0.102 42.030 42.059 -0.219 0.000 0.994 177 L HN -0.193 nan 8.230 nan 0.000 0.462 178 T N 0.000 114.367 114.554 -0.312 0.000 3.816 178 T HA 0.000 4.351 4.350 0.001 0.000 0.228 178 T CA 0.000 61.947 62.100 -0.256 0.000 1.349 178 T CB 0.000 68.681 68.868 -0.312 0.000 0.612 178 T HN 0.000 nan 8.240 nan 0.000 0.658