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 1o4z_1_A DATA FIRST_RESID 59 DATA SEQUENCE DWKDIPVPAD AGPNMKWEFQ EISDNFEYEA PADNKGSEFL EKWDDFYHNA DATA SEQUENCE WAGPGLTEWK RDRSYVADGE LKMWATRKPG SDKINMGCIT SKTRVVYPVY DATA SEQUENCE IEARAKVMNS TLASDVWLLS ADDTQEIDIL EAYGADYSES AGKDHSYFSK DATA SEQUENCE KVHISHHVFI RDPFQDYQPK DAGSWFEDGT VWNKEFHRFG VYWRDPWHLE DATA SEQUENCE YYIDGVLVRT VSGKDIIDPK HFTNTTDPGN TEIDTRTGLN KEMDIIINTE DATA SEQUENCE DQTWRSSPAS GLQSNTYTPT DNELSNIENN TFGVDWIRIY KPVEK 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 59 D HA 0.000 nan 4.640 nan 0.000 0.175 59 D C 0.000 176.355 176.300 0.092 0.000 2.045 59 D CA 0.000 54.059 54.000 0.098 0.000 0.868 59 D CB 0.000 40.828 40.800 0.046 0.000 0.688 60 W N 3.922 125.075 121.300 -0.245 0.000 2.331 60 W HA -0.079 4.596 4.660 0.025 0.000 0.291 60 W C 0.527 176.794 176.519 -0.420 0.000 1.214 60 W CA 1.118 58.146 57.345 -0.529 0.000 1.228 60 W CB -0.944 27.839 29.460 -1.128 0.000 1.135 60 W HN 0.394 nan 8.180 nan 0.000 0.537 61 K N 0.276 120.290 120.400 -0.643 0.000 2.365 61 K HA -0.068 4.267 4.320 0.025 0.000 0.197 61 K C 1.254 177.687 176.600 -0.278 0.000 1.042 61 K CA 1.090 57.017 56.287 -0.600 0.000 0.987 61 K CB -0.152 31.842 32.500 -0.844 0.000 0.779 61 K HN -0.037 nan 8.250 nan 0.000 0.484 62 D N 1.078 121.370 120.400 -0.180 0.000 2.312 62 D HA -0.020 4.635 4.640 0.025 0.000 0.211 62 D C 0.572 176.818 176.300 -0.091 0.000 0.964 62 D CA 0.637 54.573 54.000 -0.107 0.000 0.877 62 D CB 0.059 40.827 40.800 -0.055 0.000 0.924 62 D HN 0.182 nan 8.370 nan 0.000 0.515 63 I N 2.627 123.141 120.570 -0.093 0.000 2.452 63 I HA 0.078 4.263 4.170 0.025 0.000 0.287 63 I C -1.972 174.058 176.117 -0.144 0.000 1.079 63 I CA -1.710 59.554 61.300 -0.059 0.000 1.387 63 I CB 0.507 38.522 38.000 0.026 0.000 1.404 63 I HN -0.318 nan 8.210 nan 0.000 0.522 64 P HA -0.023 nan 4.420 nan 0.000 0.267 64 P C -0.517 176.557 177.300 -0.376 0.000 1.200 64 P CA -0.237 62.728 63.100 -0.225 0.000 0.772 64 P CB 0.524 32.133 31.700 -0.151 0.000 0.855 65 V N 3.953 123.494 119.914 -0.623 0.000 2.498 65 V HA 0.302 4.437 4.120 0.025 0.000 0.279 65 V C -1.566 174.010 176.094 -0.863 0.000 1.048 65 V CA -1.434 60.260 62.300 -1.010 0.000 0.967 65 V CB 0.981 31.742 31.823 -1.770 0.000 0.988 65 V HN 0.530 nan 8.190 nan 0.000 0.473 66 P HA 0.227 nan 4.420 nan 0.000 0.235 66 P C 0.506 177.403 177.300 -0.673 0.000 1.177 66 P CA 0.565 63.280 63.100 -0.642 0.000 0.785 66 P CB 0.318 31.681 31.700 -0.562 0.000 0.885 67 A N 0.599 122.803 122.820 -1.026 0.000 2.313 67 A HA 0.276 4.611 4.320 0.025 0.000 0.261 67 A C -0.048 177.531 177.584 -0.008 0.000 1.090 67 A CA -0.226 51.536 52.037 -0.458 0.000 0.807 67 A CB -0.144 18.493 19.000 -0.606 0.000 1.055 67 A HN -0.052 nan 8.150 nan 0.000 0.492 68 D N 0.891 121.400 120.400 0.183 0.000 2.359 68 D HA 0.475 5.130 4.640 0.025 0.000 0.230 68 D C 0.966 177.306 176.300 0.067 0.000 1.118 68 D CA 0.385 54.485 54.000 0.166 0.000 0.844 68 D CB 1.319 42.212 40.800 0.156 0.000 1.059 68 D HN 0.456 nan 8.370 nan 0.000 0.493 69 A N 2.998 125.681 122.820 -0.229 0.000 2.070 69 A HA 0.369 4.704 4.320 0.025 0.000 0.220 69 A C 1.269 178.624 177.584 -0.382 0.000 1.159 69 A CA 1.242 52.783 52.037 -0.827 0.000 0.656 69 A CB -0.594 17.588 19.000 -1.363 0.000 0.800 69 A HN 0.938 nan 8.150 nan 0.000 0.453 70 G N -1.826 106.862 108.800 -0.186 0.000 2.462 70 G HA2 0.127 4.102 3.960 0.025 0.000 0.685 70 G HA3 0.127 4.102 3.960 0.025 0.000 0.685 70 G C -3.293 171.543 174.900 -0.106 0.000 1.295 70 G CA -0.485 44.553 45.100 -0.103 0.000 0.941 70 G HN 0.282 nan 8.290 nan 0.000 0.554 71 P HA 0.226 nan 4.420 nan 0.000 0.276 71 P C 0.494 177.750 177.300 -0.075 0.000 1.243 71 P CA 0.239 63.303 63.100 -0.061 0.000 0.768 71 P CB 0.689 32.364 31.700 -0.041 0.000 0.856 72 N N 1.613 120.269 118.700 -0.073 0.000 2.721 72 N HA -0.132 4.623 4.740 0.025 0.000 0.249 72 N C -0.716 174.731 175.510 -0.105 0.000 1.072 72 N CA 0.408 53.412 53.050 -0.076 0.000 0.710 72 N CB -0.519 37.933 38.487 -0.059 0.000 0.993 72 N HN 0.420 nan 8.380 nan 0.000 0.547 73 M N 0.723 120.234 119.600 -0.148 0.000 2.664 73 M HA 0.406 4.901 4.480 0.025 0.000 0.314 73 M C 0.128 176.269 176.300 -0.264 0.000 1.200 73 M CA -0.500 54.669 55.300 -0.217 0.000 0.916 73 M CB 2.105 34.531 32.600 -0.291 0.000 1.717 73 M HN 0.097 nan 8.290 nan 0.000 0.470 74 K N 0.041 120.269 120.400 -0.286 0.000 2.433 74 K HA 0.639 4.974 4.320 0.025 0.000 0.252 74 K C -1.923 174.473 176.600 -0.340 0.000 1.015 74 K CA -0.819 55.306 56.287 -0.269 0.000 0.860 74 K CB 1.562 34.001 32.500 -0.102 0.000 1.359 74 K HN 0.594 nan 8.250 nan 0.000 0.452 75 W N 1.522 122.779 121.300 -0.071 0.000 2.331 75 W HA 0.252 4.927 4.660 0.024 0.000 0.306 75 W C -0.102 176.498 176.519 0.135 0.000 1.162 75 W CA -0.169 57.167 57.345 -0.014 0.000 1.232 75 W CB 1.247 30.594 29.460 -0.188 0.000 1.235 75 W HN 0.582 nan 8.180 nan 0.000 0.479 76 E N 4.547 124.987 120.200 0.399 0.000 2.113 76 E HA 0.161 4.526 4.350 0.025 0.000 0.273 76 E C -0.890 175.856 176.600 0.244 0.000 0.924 76 E CA -1.035 55.526 56.400 0.270 0.000 0.764 76 E CB 0.623 30.387 29.700 0.108 0.000 1.104 76 E HN 0.351 nan 8.360 nan 0.000 0.406 77 F N 4.099 124.035 119.950 -0.024 0.000 2.608 77 F HA -0.029 4.513 4.527 0.025 0.000 0.380 77 F C -0.039 175.564 175.800 -0.329 0.000 1.083 77 F CA 0.407 58.108 58.000 -0.497 0.000 1.266 77 F CB 0.556 39.295 39.000 -0.434 0.000 1.076 77 F HN 0.416 nan 8.300 nan 0.000 0.574 78 Q N 5.659 124.858 119.800 -1.002 0.000 2.241 78 Q HA 0.134 4.489 4.340 0.025 0.000 0.254 78 Q C 0.802 176.278 176.000 -0.874 0.000 0.917 78 Q CA -0.488 54.910 55.803 -0.675 0.000 0.919 78 Q CB 1.472 29.933 28.738 -0.462 0.000 1.237 78 Q HN 0.674 nan 8.270 nan 0.000 0.434 79 E N 1.670 121.626 120.200 -0.407 0.000 2.347 79 E HA -0.090 4.275 4.350 0.025 0.000 0.196 79 E C 1.572 178.040 176.600 -0.219 0.000 1.008 79 E CA 0.455 56.725 56.400 -0.217 0.000 0.852 79 E CB -0.012 29.646 29.700 -0.070 0.000 0.783 79 E HN 0.660 nan 8.360 nan 0.000 0.505 80 I N -1.214 119.184 120.570 -0.287 0.000 2.916 80 I HA -0.036 4.149 4.170 0.025 0.000 0.267 80 I C 0.766 176.736 176.117 -0.245 0.000 1.263 80 I CA -0.027 61.103 61.300 -0.283 0.000 1.471 80 I CB -0.178 37.642 38.000 -0.300 0.000 1.089 80 I HN -0.287 nan 8.210 nan 0.000 0.468 81 S N 1.587 117.121 115.700 -0.276 0.000 2.560 81 S HA 0.068 4.553 4.470 0.025 0.000 0.276 81 S C 0.001 174.728 174.600 0.211 0.000 1.350 81 S CA 0.132 58.302 58.200 -0.051 0.000 1.024 81 S CB 0.414 63.431 63.200 -0.306 0.000 0.864 81 S HN 0.467 nan 8.310 nan 0.000 0.536 82 D N 0.135 120.715 120.400 0.300 0.000 2.891 82 D HA 0.232 4.887 4.640 0.025 0.000 0.224 82 D C -0.498 175.525 176.300 -0.462 0.000 1.321 82 D CA -0.630 53.335 54.000 -0.058 0.000 0.929 82 D CB 0.832 41.488 40.800 -0.239 0.000 1.551 82 D HN 0.456 nan 8.370 nan 0.000 0.574 83 N N 2.967 121.266 118.700 -0.668 0.000 2.235 83 N HA 0.038 4.793 4.740 0.025 0.000 0.209 83 N C 0.120 175.431 175.510 -0.331 0.000 1.122 83 N CA -0.302 52.286 53.050 -0.770 0.000 0.845 83 N CB -0.538 37.011 38.487 -1.562 0.000 1.004 83 N HN 0.359 nan 8.380 nan 0.000 0.499 84 F N 0.345 120.212 119.950 -0.138 0.000 3.067 84 F HA -0.180 4.361 4.527 0.025 0.000 0.279 84 F C 0.301 175.811 175.800 -0.482 0.000 0.945 84 F CA 0.292 58.026 58.000 -0.443 0.000 0.948 84 F CB -2.068 36.710 39.000 -0.370 0.000 0.898 84 F HN 0.179 nan 8.300 nan 0.000 0.746 85 E N 0.223 120.342 120.200 -0.136 0.000 2.311 85 E HA 0.112 4.477 4.350 0.025 0.000 0.198 85 E C 0.120 176.765 176.600 0.075 0.000 1.115 85 E CA 0.185 56.558 56.400 -0.046 0.000 1.140 85 E CB -0.199 29.491 29.700 -0.017 0.000 1.204 85 E HN 0.653 nan 8.360 nan 0.000 0.446 86 Y N -2.025 118.337 120.300 0.103 0.000 2.693 86 Y HA 0.636 5.201 4.550 0.025 0.000 0.331 86 Y C 0.144 176.111 175.900 0.111 0.000 1.092 86 Y CA -1.489 56.675 58.100 0.106 0.000 1.131 86 Y CB 0.738 39.279 38.460 0.134 0.000 1.318 86 Y HN -0.321 nan 8.280 nan 0.000 0.510 87 E N 0.710 121.095 120.200 0.308 0.000 2.179 87 E HA 0.633 4.998 4.350 0.025 0.000 0.275 87 E C -1.263 175.519 176.600 0.305 0.000 0.945 87 E CA -0.824 55.698 56.400 0.203 0.000 0.792 87 E CB 1.906 31.686 29.700 0.133 0.000 1.125 87 E HN 0.792 nan 8.360 nan 0.000 0.397 88 A N 4.476 127.431 122.820 0.224 0.000 2.745 88 A HA 0.477 4.812 4.320 0.025 0.000 0.301 88 A C -2.599 175.039 177.584 0.091 0.000 1.188 88 A CA -1.491 50.657 52.037 0.185 0.000 0.746 88 A CB 0.681 19.815 19.000 0.224 0.000 1.207 88 A HN 0.241 nan 8.150 nan 0.000 0.432 89 P HA 0.173 nan 4.420 nan 0.000 0.267 89 P C 1.224 178.542 177.300 0.029 0.000 1.200 89 P CA 0.622 63.749 63.100 0.045 0.000 0.772 89 P CB 0.977 32.694 31.700 0.028 0.000 0.855 90 A N 3.513 126.355 122.820 0.037 0.000 1.908 90 A HA -0.215 4.120 4.320 0.025 0.000 0.218 90 A C 1.515 179.129 177.584 0.050 0.000 1.181 90 A CA 2.238 54.325 52.037 0.084 0.000 0.627 90 A CB -1.156 17.934 19.000 0.150 0.000 0.818 90 A HN 0.652 nan 8.150 nan 0.000 0.445 91 D N -2.264 118.160 120.400 0.040 0.000 2.339 91 D HA 0.065 4.720 4.640 0.025 0.000 0.217 91 D C 0.109 176.428 176.300 0.032 0.000 1.050 91 D CA 0.279 54.302 54.000 0.038 0.000 0.856 91 D CB -0.244 40.579 40.800 0.038 0.000 0.922 91 D HN 0.260 nan 8.370 nan 0.000 0.518 92 N N 0.396 119.112 118.700 0.026 0.000 2.751 92 N HA 0.087 4.842 4.740 0.025 0.000 0.238 92 N C 0.471 176.003 175.510 0.036 0.000 1.351 92 N CA -0.314 52.757 53.050 0.035 0.000 0.751 92 N CB 1.035 39.544 38.487 0.037 0.000 1.342 92 N HN -0.251 nan 8.380 nan 0.000 0.540 93 K N 0.838 121.251 120.400 0.021 0.000 2.057 93 K HA 0.142 4.477 4.320 0.025 0.000 0.206 93 K C 0.888 177.560 176.600 0.120 0.000 1.050 93 K CA 1.160 57.436 56.287 -0.018 0.000 0.935 93 K CB -0.409 31.990 32.500 -0.168 0.000 0.715 93 K HN 0.733 nan 8.250 nan 0.000 0.439 94 G N -0.101 108.783 108.800 0.140 0.000 2.712 94 G HA2 -0.215 3.759 3.960 0.025 0.000 0.683 94 G HA3 -0.215 3.759 3.960 0.025 0.000 0.683 94 G C 0.504 175.499 174.900 0.159 0.000 1.320 94 G CA -0.104 45.077 45.100 0.136 0.000 0.847 94 G HN 0.073 nan 8.290 nan 0.000 0.553 95 S N -0.425 115.331 115.700 0.092 0.000 2.395 95 S HA -0.002 4.483 4.470 0.025 0.000 0.225 95 S C 2.016 176.621 174.600 0.008 0.000 1.027 95 S CA 1.635 59.870 58.200 0.057 0.000 0.965 95 S CB -0.164 63.051 63.200 0.026 0.000 0.812 95 S HN 0.567 nan 8.310 nan 0.000 0.482 96 E N 0.307 120.469 120.200 -0.064 0.000 2.051 96 E HA -0.150 4.215 4.350 0.025 0.000 0.192 96 E C 1.782 178.210 176.600 -0.286 0.000 0.991 96 E CA 1.000 57.233 56.400 -0.280 0.000 0.799 96 E CB -0.239 29.131 29.700 -0.550 0.000 0.748 96 E HN 0.561 nan 8.360 nan 0.000 0.449 97 F N 1.262 121.087 119.950 -0.208 0.000 2.102 97 F HA -0.157 4.385 4.527 0.025 0.000 0.298 97 F C 2.109 178.043 175.800 0.224 0.000 1.105 97 F CA 1.206 59.321 58.000 0.191 0.000 1.239 97 F CB -0.136 39.086 39.000 0.370 0.000 0.991 97 F HN -0.087 nan 8.300 nan 0.000 0.474 98 L N 0.488 121.870 121.223 0.264 0.000 2.478 98 L HA -0.101 4.254 4.340 0.025 0.000 0.223 98 L C 2.337 179.201 176.870 -0.010 0.000 1.140 98 L CA 1.138 56.074 54.840 0.160 0.000 0.842 98 L CB -0.784 41.412 42.059 0.230 0.000 0.953 98 L HN 0.349 nan 8.230 nan 0.000 0.452 99 E N 0.555 120.718 120.200 -0.061 0.000 2.150 99 E HA -0.202 4.163 4.350 0.025 0.000 0.193 99 E C 1.772 178.246 176.600 -0.210 0.000 0.985 99 E CA 1.070 57.402 56.400 -0.112 0.000 0.814 99 E CB 0.055 29.693 29.700 -0.104 0.000 0.752 99 E HN 0.398 nan 8.360 nan 0.000 0.466 100 K N -1.020 119.187 120.400 -0.322 0.000 2.370 100 K HA 0.153 4.488 4.320 0.025 0.000 0.194 100 K C -0.508 175.552 176.600 -0.901 0.000 1.070 100 K CA 0.151 56.059 56.287 -0.632 0.000 0.998 100 K CB 0.525 32.584 32.500 -0.736 0.000 0.911 100 K HN 0.075 nan 8.250 nan 0.000 0.533 101 W N 0.960 122.024 121.300 -0.394 0.000 3.022 101 W HA 0.251 4.926 4.660 0.025 0.000 0.335 101 W C -0.903 175.439 176.519 -0.295 0.000 1.133 101 W CA -0.919 56.140 57.345 -0.477 0.000 1.219 101 W CB 1.204 30.066 29.460 -0.997 0.000 1.409 101 W HN -0.194 nan 8.180 nan 0.000 0.507 102 D N 1.747 122.270 120.400 0.204 0.000 2.193 102 D HA 0.105 4.760 4.640 0.025 0.000 0.244 102 D C 0.200 176.758 176.300 0.430 0.000 1.064 102 D CA -0.351 53.828 54.000 0.299 0.000 0.845 102 D CB 1.158 42.082 40.800 0.207 0.000 1.148 102 D HN 0.428 nan 8.370 nan 0.000 0.464 103 D N 3.192 123.911 120.400 0.531 0.000 2.870 103 D HA 0.109 4.764 4.640 0.025 0.000 0.241 103 D C -0.381 176.144 176.300 0.374 0.000 1.234 103 D CA -0.308 53.957 54.000 0.442 0.000 0.844 103 D CB -0.775 40.215 40.800 0.317 0.000 1.051 103 D HN 0.106 nan 8.370 nan 0.000 0.469 104 F N -0.249 119.781 119.950 0.135 0.000 2.726 104 F HA 0.398 4.940 4.527 0.025 0.000 0.324 104 F C -0.917 174.907 175.800 0.039 0.000 1.140 104 F CA -1.739 56.312 58.000 0.084 0.000 0.964 104 F CB 0.987 40.070 39.000 0.139 0.000 1.399 104 F HN -0.131 nan 8.300 nan 0.000 0.491 105 Y N 1.673 121.679 120.300 -0.491 0.000 2.385 105 Y HA 0.108 4.673 4.550 0.024 0.000 0.346 105 Y C 1.853 177.872 175.900 0.198 0.000 1.270 105 Y CA 0.555 58.470 58.100 -0.308 0.000 1.472 105 Y CB 0.318 38.514 38.460 -0.439 0.000 1.354 105 Y HN 0.644 nan 8.280 nan 0.000 0.611 106 H N 1.507 120.240 119.070 -0.561 0.000 2.556 106 H HA 0.142 4.713 4.556 0.024 0.000 0.268 106 H C -0.478 174.781 175.328 -0.115 0.000 0.996 106 H CA 0.257 56.126 56.048 -0.298 0.000 1.157 106 H CB -0.250 29.293 29.762 -0.366 0.000 1.355 106 H HN 0.652 nan 8.280 nan 0.000 0.597 107 N N -0.510 118.384 118.700 0.325 0.000 3.229 107 N HA 0.347 5.102 4.740 0.025 0.000 0.315 107 N C 0.115 176.012 175.510 0.645 0.000 1.520 107 N CA -0.412 52.870 53.050 0.386 0.000 0.769 107 N CB 1.332 40.005 38.487 0.309 0.000 1.766 107 N HN 0.036 nan 8.380 nan 0.000 0.618 108 A N -0.816 122.302 122.820 0.497 0.000 2.238 108 A HA 0.018 4.353 4.320 0.025 0.000 0.208 108 A C -0.012 177.973 177.584 0.668 0.000 1.177 108 A CA -0.236 52.093 52.037 0.486 0.000 0.804 108 A CB -0.920 18.216 19.000 0.227 0.000 0.823 108 A HN 0.607 nan 8.150 nan 0.000 0.482 109 W N 0.229 121.851 121.300 0.537 0.000 2.295 109 W HA 0.240 4.916 4.660 0.027 0.000 0.335 109 W C 0.875 177.679 176.519 0.474 0.000 1.351 109 W CA -0.041 57.546 57.345 0.404 0.000 1.273 109 W CB 0.531 30.198 29.460 0.345 0.000 1.214 109 W HN 0.184 nan 8.180 nan 0.000 0.563 110 A N 4.996 127.760 122.820 -0.094 0.000 2.308 110 A HA 0.567 4.902 4.320 0.025 0.000 0.217 110 A C 0.891 177.743 177.584 -1.220 0.000 1.216 110 A CA 0.736 52.650 52.037 -0.205 0.000 0.864 110 A CB -0.771 18.204 19.000 -0.041 0.000 0.902 110 A HN 1.552 nan 8.150 nan 0.000 0.499 111 G N -0.790 106.644 108.800 -2.277 0.000 2.408 111 G HA2 0.139 4.114 3.960 0.025 0.000 0.682 111 G HA3 0.139 4.114 3.960 0.025 0.000 0.682 111 G C -3.454 170.330 174.900 -1.859 0.000 1.303 111 G CA -0.414 42.852 45.100 -3.056 0.000 0.966 111 G HN 0.188 nan 8.290 nan 0.000 0.560 112 P HA 0.540 nan 4.420 nan 0.000 0.278 112 P C 1.346 178.450 177.300 -0.326 0.000 1.266 112 P CA 1.292 64.181 63.100 -0.350 0.000 0.807 112 P CB 0.901 32.547 31.700 -0.091 0.000 1.094 113 G N 0.612 109.319 108.800 -0.154 0.000 2.684 113 G HA2 -0.325 3.650 3.960 0.025 0.000 0.332 113 G HA3 -0.325 3.650 3.960 0.025 0.000 0.332 113 G C 0.871 175.650 174.900 -0.201 0.000 1.306 113 G CA 0.699 45.710 45.100 -0.147 0.000 1.002 113 G HN 0.530 nan 8.290 nan 0.000 0.545 114 L N 1.922 123.021 121.223 -0.205 0.000 2.591 114 L HA 0.161 4.515 4.340 0.025 0.000 0.228 114 L C 1.249 177.954 176.870 -0.275 0.000 1.133 114 L CA 0.402 55.119 54.840 -0.205 0.000 0.880 114 L CB -0.561 41.401 42.059 -0.162 0.000 1.033 114 L HN 0.411 nan 8.230 nan 0.000 0.450 115 T N 1.008 115.324 114.554 -0.397 0.000 2.888 115 T HA 0.013 4.378 4.350 0.025 0.000 0.301 115 T C 0.286 174.629 174.700 -0.595 0.000 1.001 115 T CA 0.230 61.989 62.100 -0.569 0.000 1.147 115 T CB 0.889 69.210 68.868 -0.911 0.000 0.931 115 T HN 0.190 nan 8.240 nan 0.000 0.541 116 E N 2.954 122.880 120.200 -0.456 0.000 2.518 116 E HA 0.146 4.511 4.350 0.025 0.000 0.240 116 E C -0.698 175.801 176.600 -0.169 0.000 0.996 116 E CA -0.730 55.480 56.400 -0.316 0.000 0.768 116 E CB 0.570 30.170 29.700 -0.166 0.000 1.329 116 E HN 0.537 nan 8.360 nan 0.000 0.408 117 W N 3.251 124.435 121.300 -0.194 0.000 2.170 117 W HA 0.221 4.896 4.660 0.024 0.000 0.342 117 W C 0.339 176.904 176.519 0.076 0.000 1.294 117 W CA -0.233 56.986 57.345 -0.211 0.000 1.246 117 W CB 0.655 29.768 29.460 -0.578 0.000 1.156 117 W HN 0.298 nan 8.180 nan 0.000 0.572 118 K N 2.334 122.915 120.400 0.301 0.000 2.501 118 K HA 0.273 4.608 4.320 0.025 0.000 0.252 118 K C 0.975 177.723 176.600 0.247 0.000 0.934 118 K CA -0.939 55.518 56.287 0.283 0.000 0.797 118 K CB 2.151 34.697 32.500 0.076 0.000 1.270 118 K HN 0.344 nan 8.250 nan 0.000 0.431 119 R N 0.581 121.256 120.500 0.292 0.000 2.091 119 R HA -0.162 4.193 4.340 0.025 0.000 0.238 119 R C 0.587 176.954 176.300 0.111 0.000 1.136 119 R CA 2.141 58.374 56.100 0.222 0.000 0.959 119 R CB 0.028 30.433 30.300 0.174 0.000 0.856 119 R HN 0.615 nan 8.270 nan 0.000 0.437 120 D N -0.373 120.070 120.400 0.071 0.000 2.325 120 D HA -0.046 4.609 4.640 0.025 0.000 0.234 120 D C 1.000 177.289 176.300 -0.019 0.000 1.122 120 D CA 0.192 54.225 54.000 0.055 0.000 0.850 120 D CB 0.133 40.964 40.800 0.053 0.000 0.921 120 D HN -0.096 nan 8.370 nan 0.000 0.513 121 R N 0.218 120.645 120.500 -0.123 0.000 2.432 121 R HA 0.211 4.566 4.340 0.025 0.000 0.260 121 R C 0.025 176.351 176.300 0.043 0.000 0.935 121 R CA 0.009 55.855 56.100 -0.423 0.000 1.080 121 R CB 0.257 30.244 30.300 -0.523 0.000 1.155 121 R HN 0.309 nan 8.270 nan 0.000 0.531 122 S N -0.054 115.754 115.700 0.180 0.000 2.566 122 S HA 0.763 5.248 4.470 0.025 0.000 0.298 122 S C -0.669 174.109 174.600 0.296 0.000 1.083 122 S CA -0.726 57.602 58.200 0.213 0.000 0.978 122 S CB 1.924 65.147 63.200 0.038 0.000 1.073 122 S HN 0.230 nan 8.310 nan 0.000 0.491 123 Y N -1.369 118.902 120.300 -0.048 0.000 2.713 123 Y HA 0.760 5.325 4.550 0.025 0.000 0.335 123 Y C -1.485 174.313 175.900 -0.170 0.000 1.222 123 Y CA -1.460 56.569 58.100 -0.117 0.000 1.061 123 Y CB 0.729 39.169 38.460 -0.033 0.000 1.314 123 Y HN 0.974 nan 8.280 nan 0.000 0.453 124 V N 0.400 120.242 119.914 -0.120 0.000 2.588 124 V HA 1.055 5.190 4.120 0.025 0.000 0.304 124 V C -1.075 174.953 176.094 -0.111 0.000 1.042 124 V CA -0.104 62.032 62.300 -0.273 0.000 0.877 124 V CB 0.737 32.386 31.823 -0.290 0.000 0.996 124 V HN 1.942 nan 8.190 nan 0.000 0.425 125 A N 3.485 126.201 122.820 -0.174 0.000 2.589 125 A HA 0.754 5.088 4.320 0.025 0.000 0.296 125 A C -0.346 177.185 177.584 -0.088 0.000 1.062 125 A CA 0.119 52.128 52.037 -0.047 0.000 0.686 125 A CB 1.289 20.352 19.000 0.105 0.000 1.282 125 A HN 1.436 nan 8.150 nan 0.000 0.404 126 D N 0.540 120.909 120.400 -0.051 0.000 2.772 126 D HA -0.181 4.474 4.640 0.025 0.000 0.233 126 D C 1.046 177.296 176.300 -0.084 0.000 1.143 126 D CA 2.754 56.723 54.000 -0.051 0.000 0.700 126 D CB -1.457 39.322 40.800 -0.035 0.000 1.076 126 D HN 2.331 nan 8.370 nan 0.000 0.430 127 G N -0.335 108.404 108.800 -0.100 0.000 2.159 127 G HA2 -0.302 3.673 3.960 0.025 0.000 0.256 127 G HA3 -0.302 3.673 3.960 0.025 0.000 0.256 127 G C -0.060 174.765 174.900 -0.126 0.000 0.977 127 G CA 0.601 45.635 45.100 -0.110 0.000 0.652 127 G HN 0.530 nan 8.290 nan 0.000 0.531 128 E N -0.836 119.255 120.200 -0.182 0.000 2.314 128 E HA 0.565 4.930 4.350 0.025 0.000 0.272 128 E C -0.590 175.710 176.600 -0.500 0.000 0.884 128 E CA -1.235 55.008 56.400 -0.263 0.000 0.753 128 E CB 2.317 31.883 29.700 -0.223 0.000 1.213 128 E HN 0.248 nan 8.360 nan 0.000 0.432 129 L N 2.232 122.920 121.223 -0.890 0.000 2.410 129 L HA 0.236 4.591 4.340 0.025 0.000 0.273 129 L C -0.882 175.540 176.870 -0.746 0.000 1.144 129 L CA 0.758 54.934 54.840 -1.107 0.000 0.863 129 L CB -0.014 40.967 42.059 -1.797 0.000 1.140 129 L HN 0.425 nan 8.230 nan 0.000 0.463 130 K N 5.792 125.739 120.400 -0.755 0.000 2.385 130 K HA 0.716 5.051 4.320 0.025 0.000 0.248 130 K C -1.256 175.125 176.600 -0.366 0.000 0.955 130 K CA -0.779 55.115 56.287 -0.655 0.000 0.816 130 K CB 2.316 34.222 32.500 -0.990 0.000 1.250 130 K HN 0.663 nan 8.250 nan 0.000 0.434 131 M N 2.693 122.302 119.600 0.015 0.000 2.294 131 M HA 0.331 4.826 4.480 0.025 0.000 0.280 131 M C -2.212 174.347 176.300 0.432 0.000 1.085 131 M CA -0.472 54.976 55.300 0.248 0.000 0.969 131 M CB 1.397 34.074 32.600 0.128 0.000 1.770 131 M HN 0.844 nan 8.290 nan 0.000 0.485 132 W N 3.755 125.140 121.300 0.142 0.000 3.032 132 W HA 0.951 5.626 4.660 0.025 0.000 0.341 132 W C -2.033 174.535 176.519 0.083 0.000 1.202 132 W CA -0.809 56.605 57.345 0.114 0.000 1.132 132 W CB 1.127 30.661 29.460 0.123 0.000 1.465 132 W HN 0.741 nan 8.180 nan 0.000 0.576 133 A N 2.139 124.961 122.820 0.002 0.000 2.343 133 A HA 0.833 5.168 4.320 0.025 0.000 0.316 133 A C -0.600 176.928 177.584 -0.092 0.000 1.104 133 A CA -0.359 51.596 52.037 -0.137 0.000 0.768 133 A CB 1.147 20.129 19.000 -0.030 0.000 1.213 133 A HN 0.920 nan 8.150 nan 0.000 0.456 134 T N -0.510 113.939 114.554 -0.174 0.000 2.909 134 T HA 0.657 5.022 4.350 0.025 0.000 0.299 134 T C -0.275 174.381 174.700 -0.074 0.000 1.073 134 T CA -0.837 61.226 62.100 -0.062 0.000 0.999 134 T CB 1.285 70.138 68.868 -0.025 0.000 1.098 134 T HN 0.767 nan 8.240 nan 0.000 0.477 135 R N 1.309 121.786 120.500 -0.038 0.000 2.570 135 R HA 0.217 4.572 4.340 0.025 0.000 0.277 135 R C 0.249 176.519 176.300 -0.050 0.000 1.039 135 R CA -0.295 55.777 56.100 -0.047 0.000 1.065 135 R CB 0.389 30.671 30.300 -0.031 0.000 0.964 135 R HN 0.744 nan 8.270 nan 0.000 0.428 136 K N 6.100 126.463 120.400 -0.062 0.000 2.383 136 K HA 0.154 4.489 4.320 0.025 0.000 0.286 136 K C -2.168 174.409 176.600 -0.038 0.000 1.051 136 K CA -1.637 54.618 56.287 -0.054 0.000 0.974 136 K CB 0.701 33.164 32.500 -0.063 0.000 0.968 136 K HN 0.354 nan 8.250 nan 0.000 0.475 137 P HA -0.005 nan 4.420 nan 0.000 0.262 137 P C 0.171 177.458 177.300 -0.021 0.000 1.182 137 P CA 0.752 63.840 63.100 -0.019 0.000 0.761 137 P CB 0.690 32.383 31.700 -0.012 0.000 0.795 138 G N 1.343 110.131 108.800 -0.020 0.000 2.153 138 G HA2 -0.205 3.770 3.960 0.025 0.000 0.252 138 G HA3 -0.205 3.770 3.960 0.025 0.000 0.252 138 G C 0.242 175.126 174.900 -0.027 0.000 0.994 138 G CA 0.359 45.447 45.100 -0.021 0.000 0.698 138 G HN 0.827 nan 8.290 nan 0.000 0.521 139 S N -1.706 113.974 115.700 -0.033 0.000 2.618 139 S HA 0.600 5.085 4.470 0.025 0.000 0.277 139 S C 0.327 174.898 174.600 -0.049 0.000 1.138 139 S CA 0.161 58.336 58.200 -0.042 0.000 0.844 139 S CB 1.366 64.537 63.200 -0.048 0.000 1.127 139 S HN -0.021 nan 8.310 nan 0.000 0.474 140 D N 1.233 121.600 120.400 -0.056 0.000 2.323 140 D HA 0.139 4.794 4.640 0.025 0.000 0.209 140 D C 0.170 176.421 176.300 -0.082 0.000 0.973 140 D CA 0.660 54.621 54.000 -0.065 0.000 0.874 140 D CB 0.119 40.879 40.800 -0.067 0.000 0.930 140 D HN 0.388 nan 8.370 nan 0.000 0.521 141 K N 0.415 120.761 120.400 -0.089 0.000 2.276 141 K HA 0.288 4.623 4.320 0.025 0.000 0.259 141 K C 0.200 176.731 176.600 -0.115 0.000 1.001 141 K CA 0.146 56.364 56.287 -0.116 0.000 0.927 141 K CB 1.040 33.467 32.500 -0.121 0.000 0.969 141 K HN -0.079 nan 8.250 nan 0.000 0.490 142 I N 2.047 122.531 120.570 -0.144 0.000 2.410 142 I HA 0.164 4.349 4.170 0.025 0.000 0.286 142 I C -0.598 175.422 176.117 -0.162 0.000 1.009 142 I CA -0.752 60.466 61.300 -0.137 0.000 1.111 142 I CB 1.756 39.679 38.000 -0.130 0.000 1.262 142 I HN 0.562 nan 8.210 nan 0.000 0.443 143 N N 7.133 125.744 118.700 -0.148 0.000 2.518 143 N HA 0.606 5.361 4.740 0.025 0.000 0.266 143 N C -0.675 174.720 175.510 -0.193 0.000 1.196 143 N CA -0.076 52.880 53.050 -0.156 0.000 0.947 143 N CB 1.007 39.402 38.487 -0.154 0.000 1.098 143 N HN 0.501 nan 8.380 nan 0.000 0.450 144 M N 0.138 119.664 119.600 -0.124 0.000 2.603 144 M HA 0.372 4.866 4.480 0.025 0.000 0.275 144 M C -0.738 175.601 176.300 0.065 0.000 1.226 144 M CA -0.702 54.566 55.300 -0.054 0.000 0.870 144 M CB 2.122 34.739 32.600 0.028 0.000 1.716 144 M HN 0.617 nan 8.290 nan 0.000 0.482 145 G N 0.356 109.181 108.800 0.042 0.000 2.476 145 G HA2 0.551 4.526 3.960 0.025 0.000 0.269 145 G HA3 0.551 4.526 3.960 0.025 0.000 0.269 145 G C -1.523 173.324 174.900 -0.087 0.000 1.195 145 G CA -0.246 44.864 45.100 0.017 0.000 0.843 145 G HN 0.805 nan 8.290 nan 0.000 0.545 146 C N 2.880 122.025 119.300 -0.258 0.000 2.871 146 C HA 0.608 5.083 4.460 0.025 0.000 0.378 146 C C -0.468 174.375 174.990 -0.245 0.000 1.052 146 C CA -0.969 57.750 59.018 -0.499 0.000 1.250 146 C CB -0.318 26.581 27.740 -1.401 0.000 1.689 146 C HN 0.843 nan 8.230 nan 0.000 0.506 147 I N 3.199 123.687 120.570 -0.136 0.000 2.740 147 I HA 0.889 5.074 4.170 0.025 0.000 0.303 147 I C -0.558 175.582 176.117 0.039 0.000 1.044 147 I CA -0.136 61.181 61.300 0.027 0.000 1.064 147 I CB 2.610 40.659 38.000 0.081 0.000 1.249 147 I HN 0.517 nan 8.210 nan 0.000 0.433 148 T N 2.640 117.306 114.554 0.188 0.000 2.886 148 T HA 0.375 4.740 4.350 0.025 0.000 0.292 148 T C -0.244 174.636 174.700 0.300 0.000 1.012 148 T CA -0.586 61.617 62.100 0.172 0.000 0.982 148 T CB 1.602 70.477 68.868 0.011 0.000 1.018 148 T HN 0.860 nan 8.240 nan 0.000 0.451 149 S N 1.890 117.694 115.700 0.173 0.000 2.572 149 S HA 0.217 4.702 4.470 0.025 0.000 0.279 149 S C 0.935 175.421 174.600 -0.191 0.000 1.341 149 S CA -0.439 57.606 58.200 -0.258 0.000 1.043 149 S CB 0.896 63.875 63.200 -0.369 0.000 0.887 149 S HN 0.674 nan 8.310 nan 0.000 0.516 150 K N 0.829 121.057 120.400 -0.288 0.000 2.365 150 K HA 0.133 4.468 4.320 0.025 0.000 0.197 150 K C 0.158 176.659 176.600 -0.165 0.000 1.042 150 K CA 0.611 56.790 56.287 -0.179 0.000 0.987 150 K CB 0.140 32.529 32.500 -0.184 0.000 0.779 150 K HN 0.694 nan 8.250 nan 0.000 0.484 151 T N 0.939 115.365 114.554 -0.214 0.000 2.855 151 T HA 0.387 4.752 4.350 0.025 0.000 0.281 151 T C -0.451 174.170 174.700 -0.132 0.000 1.007 151 T CA -0.813 61.187 62.100 -0.166 0.000 1.009 151 T CB 1.564 70.315 68.868 -0.195 0.000 0.983 151 T HN -0.006 nan 8.240 nan 0.000 0.455 152 R N 1.072 121.523 120.500 -0.083 0.000 2.573 152 R HA 0.725 5.080 4.340 0.025 0.000 0.272 152 R C -0.292 175.991 176.300 -0.027 0.000 1.009 152 R CA -0.763 55.316 56.100 -0.035 0.000 1.059 152 R CB 1.199 31.494 30.300 -0.007 0.000 1.112 152 R HN 0.505 nan 8.270 nan 0.000 0.517 153 V N -1.581 118.356 119.914 0.039 0.000 2.919 153 V HA 0.809 4.944 4.120 0.025 0.000 0.316 153 V C -0.358 175.781 176.094 0.076 0.000 1.077 153 V CA -0.810 61.520 62.300 0.049 0.000 0.977 153 V CB 1.903 33.793 31.823 0.111 0.000 1.039 153 V HN 0.500 nan 8.190 nan 0.000 0.441 154 V N 2.958 122.786 119.914 -0.142 0.000 3.147 154 V HA 0.590 4.725 4.120 0.025 0.000 0.306 154 V C -0.774 174.794 176.094 -0.877 0.000 1.209 154 V CA -0.838 61.131 62.300 -0.552 0.000 1.023 154 V CB 2.361 33.896 31.823 -0.479 0.000 1.059 154 V HN 1.280 nan 8.190 nan 0.000 0.435 155 Y N 4.543 123.919 120.300 -1.539 0.000 2.652 155 Y HA 0.549 5.114 4.550 0.025 0.000 0.344 155 Y C -2.288 173.341 175.900 -0.452 0.000 1.254 155 Y CA -1.897 55.563 58.100 -1.067 0.000 1.480 155 Y CB -0.597 37.078 38.460 -1.308 0.000 1.345 155 Y HN 0.459 nan 8.280 nan 0.000 0.617 156 P HA 0.310 nan 4.420 nan 0.000 0.280 156 P C -1.181 176.247 177.300 0.213 0.000 1.244 156 P CA -0.299 62.881 63.100 0.132 0.000 0.784 156 P CB 1.981 33.830 31.700 0.249 0.000 0.913 157 V N 4.333 124.501 119.914 0.425 0.000 2.950 157 V HA 0.360 4.495 4.120 0.025 0.000 0.295 157 V C -2.104 174.348 176.094 0.595 0.000 1.297 157 V CA -0.753 61.805 62.300 0.430 0.000 0.962 157 V CB 2.092 34.041 31.823 0.210 0.000 1.081 157 V HN 0.483 nan 8.190 nan 0.000 0.432 158 Y N 6.763 127.245 120.300 0.303 0.000 2.328 158 Y HA 0.796 5.361 4.550 0.025 0.000 0.337 158 Y C -0.468 175.515 175.900 0.138 0.000 0.966 158 Y CA -0.793 57.363 58.100 0.093 0.000 1.136 158 Y CB 1.430 39.580 38.460 -0.517 0.000 1.170 158 Y HN 0.592 nan 8.280 nan 0.000 0.470 159 I N 6.056 126.374 120.570 -0.419 0.000 2.466 159 I HA 0.397 4.582 4.170 0.025 0.000 0.289 159 I C -1.016 174.908 176.117 -0.321 0.000 1.026 159 I CA -0.748 60.436 61.300 -0.194 0.000 1.078 159 I CB 2.117 40.131 38.000 0.024 0.000 1.249 159 I HN 0.583 nan 8.210 nan 0.000 0.429 160 E N 5.031 125.215 120.200 -0.027 0.000 2.278 160 E HA 0.723 5.088 4.350 0.025 0.000 0.272 160 E C -1.623 175.222 176.600 0.407 0.000 0.890 160 E CA -0.689 55.804 56.400 0.155 0.000 0.770 160 E CB 2.153 32.019 29.700 0.277 0.000 1.212 160 E HN 0.730 nan 8.360 nan 0.000 0.415 161 A N 4.493 127.503 122.820 0.317 0.000 2.330 161 A HA 0.546 4.881 4.320 0.025 0.000 0.327 161 A C -0.544 177.050 177.584 0.016 0.000 1.155 161 A CA -0.685 51.504 52.037 0.253 0.000 0.803 161 A CB 1.053 20.213 19.000 0.268 0.000 1.208 161 A HN 0.663 nan 8.150 nan 0.000 0.477 162 R N 1.854 122.067 120.500 -0.478 0.000 2.198 162 R HA 0.592 4.946 4.340 0.025 0.000 0.339 162 R C -0.485 175.779 176.300 -0.061 0.000 1.020 162 R CA 0.179 55.933 56.100 -0.578 0.000 0.864 162 R CB 0.538 29.902 30.300 -1.560 0.000 1.105 162 R HN 0.909 nan 8.270 nan 0.000 0.463 163 A N 4.036 127.032 122.820 0.292 0.000 2.539 163 A HA 0.439 4.774 4.320 0.025 0.000 0.296 163 A C -1.470 176.256 177.584 0.237 0.000 1.073 163 A CA -0.864 51.366 52.037 0.322 0.000 0.700 163 A CB 1.713 20.909 19.000 0.326 0.000 1.296 163 A HN 0.654 nan 8.150 nan 0.000 0.405 164 K N 1.863 122.167 120.400 -0.160 0.000 2.449 164 K HA 0.530 4.865 4.320 0.025 0.000 0.257 164 K C -1.005 175.685 176.600 0.149 0.000 0.989 164 K CA -0.438 55.667 56.287 -0.303 0.000 0.916 164 K CB 1.156 32.989 32.500 -1.111 0.000 1.136 164 K HN 0.524 nan 8.250 nan 0.000 0.439 165 V N 5.892 125.945 119.914 0.232 0.000 2.644 165 V HA -0.075 4.060 4.120 0.025 0.000 0.305 165 V C 0.921 177.067 176.094 0.087 0.000 1.053 165 V CA 0.501 62.870 62.300 0.114 0.000 1.186 165 V CB 0.285 32.181 31.823 0.122 0.000 0.895 165 V HN 0.852 nan 8.190 nan 0.000 0.490 166 M N 4.044 123.652 119.600 0.014 0.000 2.252 166 M HA 0.067 4.562 4.480 0.025 0.000 0.333 166 M C 0.829 177.155 176.300 0.044 0.000 1.111 166 M CA 0.128 55.450 55.300 0.037 0.000 1.140 166 M CB -0.086 32.514 32.600 -0.000 0.000 1.538 166 M HN 0.616 nan 8.290 nan 0.000 0.448 167 N N 1.835 120.568 118.700 0.054 0.000 3.178 167 N HA 0.127 4.882 4.740 0.025 0.000 0.300 167 N C -1.457 174.069 175.510 0.028 0.000 1.242 167 N CA 0.024 53.109 53.050 0.059 0.000 1.192 167 N CB 0.170 38.695 38.487 0.063 0.000 1.463 167 N HN 0.603 nan 8.380 nan 0.000 0.539 168 S N -0.785 114.914 115.700 -0.001 0.000 2.570 168 S HA 0.299 4.784 4.470 0.025 0.000 0.270 168 S C 1.013 175.552 174.600 -0.101 0.000 1.149 168 S CA -0.442 57.730 58.200 -0.047 0.000 0.837 168 S CB 0.508 63.693 63.200 -0.026 0.000 1.124 168 S HN 0.391 nan 8.310 nan 0.000 0.465 169 T N 1.396 115.850 114.554 -0.166 0.000 3.035 169 T HA 0.226 4.591 4.350 0.025 0.000 0.268 169 T C 1.007 175.685 174.700 -0.037 0.000 1.109 169 T CA 0.372 62.355 62.100 -0.195 0.000 1.119 169 T CB -0.594 68.143 68.868 -0.217 0.000 0.900 169 T HN 0.463 nan 8.240 nan 0.000 0.503 170 L N 1.613 122.808 121.223 -0.047 0.000 2.467 170 L HA 0.461 4.816 4.340 0.025 0.000 0.270 170 L C 0.924 177.751 176.870 -0.073 0.000 1.205 170 L CA -0.871 53.944 54.840 -0.042 0.000 0.828 170 L CB 0.107 42.125 42.059 -0.069 0.000 1.101 170 L HN 0.217 nan 8.230 nan 0.000 0.479 171 A N 2.172 124.915 122.820 -0.128 0.000 2.401 171 A HA 0.405 4.740 4.320 0.025 0.000 0.259 171 A C 0.006 177.326 177.584 -0.439 0.000 1.103 171 A CA -0.237 51.538 52.037 -0.438 0.000 0.789 171 A CB 0.228 18.994 19.000 -0.391 0.000 1.035 171 A HN 0.653 nan 8.150 nan 0.000 0.491 172 S N 2.193 117.514 115.700 -0.632 0.000 2.422 172 S HA 0.478 4.963 4.470 0.025 0.000 0.308 172 S C -1.016 173.129 174.600 -0.758 0.000 1.097 172 S CA -0.639 56.962 58.200 -0.999 0.000 1.099 172 S CB 0.628 63.043 63.200 -1.308 0.000 0.976 172 S HN 0.683 nan 8.310 nan 0.000 0.471 173 D N 1.978 122.099 120.400 -0.465 0.000 2.649 173 D HA 0.456 5.111 4.640 0.025 0.000 0.249 173 D C -0.983 175.480 176.300 0.270 0.000 1.112 173 D CA -0.326 53.614 54.000 -0.100 0.000 0.850 173 D CB 2.122 42.874 40.800 -0.080 0.000 1.399 173 D HN 0.216 nan 8.370 nan 0.000 0.503 174 V N 3.599 123.674 119.914 0.268 0.000 2.443 174 V HA 0.595 4.729 4.120 0.025 0.000 0.293 174 V C -0.601 175.737 176.094 0.408 0.000 1.021 174 V CA -0.747 61.762 62.300 0.349 0.000 0.848 174 V CB 1.452 33.428 31.823 0.256 0.000 0.998 174 V HN 0.537 nan 8.190 nan 0.000 0.424 175 W N 4.701 126.045 121.300 0.074 0.000 2.988 175 W HA 0.850 5.524 4.660 0.024 0.000 0.355 175 W C -2.419 174.148 176.519 0.080 0.000 1.233 175 W CA -1.545 55.839 57.345 0.064 0.000 1.176 175 W CB 1.341 30.837 29.460 0.061 0.000 1.477 175 W HN 0.370 nan 8.180 nan 0.000 0.582 176 L N 2.181 123.510 121.223 0.178 0.000 2.381 176 L HA 0.764 5.119 4.340 0.025 0.000 0.268 176 L C -1.165 175.736 176.870 0.053 0.000 0.997 176 L CA -1.084 53.757 54.840 0.002 0.000 0.818 176 L CB 1.873 43.934 42.059 0.003 0.000 1.310 176 L HN 0.279 nan 8.230 nan 0.000 0.416 177 L N 2.059 123.254 121.223 -0.047 0.000 2.505 177 L HA 0.509 4.864 4.340 0.025 0.000 0.266 177 L C 0.035 176.972 176.870 0.112 0.000 0.954 177 L CA -0.081 54.798 54.840 0.066 0.000 0.852 177 L CB 2.304 44.304 42.059 -0.100 0.000 1.282 177 L HN 0.742 nan 8.230 nan 0.000 0.403 178 S N 3.283 119.091 115.700 0.179 0.000 2.584 178 S HA 0.473 4.958 4.470 0.025 0.000 0.270 178 S C 1.354 176.061 174.600 0.179 0.000 1.346 178 S CA 0.100 58.402 58.200 0.171 0.000 1.018 178 S CB 1.221 64.525 63.200 0.173 0.000 0.899 178 S HN 1.041 nan 8.310 nan 0.000 0.542 179 A N 1.456 124.330 122.820 0.089 0.000 1.972 179 A HA -0.093 4.242 4.320 0.025 0.000 0.219 179 A C 1.640 179.185 177.584 -0.065 0.000 1.169 179 A CA 1.629 53.643 52.037 -0.038 0.000 0.635 179 A CB -0.986 17.982 19.000 -0.054 0.000 0.810 179 A HN 0.989 nan 8.150 nan 0.000 0.446 180 D N -1.777 118.640 120.400 0.029 0.000 2.328 180 D HA 0.060 4.715 4.640 0.025 0.000 0.221 180 D C -0.342 176.010 176.300 0.086 0.000 1.072 180 D CA 0.536 54.557 54.000 0.036 0.000 0.850 180 D CB -0.340 40.488 40.800 0.046 0.000 0.922 180 D HN 0.332 nan 8.370 nan 0.000 0.516 181 D N -0.633 119.856 120.400 0.149 0.000 3.076 181 D HA -0.177 4.478 4.640 0.025 0.000 0.218 181 D C 0.980 177.401 176.300 0.202 0.000 1.156 181 D CA 1.544 55.646 54.000 0.170 0.000 0.921 181 D CB -1.946 38.906 40.800 0.086 0.000 1.113 181 D HN 0.581 nan 8.370 nan 0.000 0.418 182 T N -3.611 111.107 114.554 0.273 0.000 3.044 182 T HA 0.151 4.516 4.350 0.025 0.000 0.250 182 T C 0.714 175.686 174.700 0.454 0.000 1.081 182 T CA 0.232 62.556 62.100 0.374 0.000 1.040 182 T CB 0.785 69.790 68.868 0.228 0.000 0.962 182 T HN 0.172 nan 8.240 nan 0.000 0.506 183 Q N 0.330 120.364 119.800 0.390 0.000 2.331 183 Q HA 0.623 4.978 4.340 0.025 0.000 0.272 183 Q C -1.473 174.714 176.000 0.312 0.000 1.062 183 Q CA -0.627 55.354 55.803 0.296 0.000 0.806 183 Q CB 2.850 31.691 28.738 0.171 0.000 1.312 183 Q HN 0.438 nan 8.270 nan 0.000 0.431 184 E N 2.779 123.152 120.200 0.288 0.000 2.321 184 E HA 0.495 4.860 4.350 0.025 0.000 0.278 184 E C -1.624 175.081 176.600 0.175 0.000 0.902 184 E CA -0.497 56.107 56.400 0.340 0.000 0.758 184 E CB 1.609 31.683 29.700 0.623 0.000 1.213 184 E HN 0.561 nan 8.360 nan 0.000 0.426 185 I N 3.551 124.187 120.570 0.111 0.000 2.418 185 I HA 0.259 4.444 4.170 0.025 0.000 0.287 185 I C -1.020 175.196 176.117 0.165 0.000 1.008 185 I CA -0.788 60.535 61.300 0.040 0.000 1.104 185 I CB 1.675 39.545 38.000 -0.217 0.000 1.264 185 I HN 0.365 nan 8.210 nan 0.000 0.438 186 D N 7.815 128.291 120.400 0.127 0.000 2.396 186 D HA 0.297 4.952 4.640 0.025 0.000 0.225 186 D C 1.075 177.442 176.300 0.112 0.000 1.121 186 D CA -0.134 53.916 54.000 0.084 0.000 0.853 186 D CB 2.149 42.853 40.800 -0.160 0.000 1.043 186 D HN 0.429 nan 8.370 nan 0.000 0.500 187 I N 1.188 121.858 120.570 0.166 0.000 2.333 187 I HA -0.106 4.079 4.170 0.025 0.000 0.246 187 I C 0.678 176.833 176.117 0.063 0.000 1.106 187 I CA 0.819 62.240 61.300 0.201 0.000 1.411 187 I CB 0.230 38.341 38.000 0.185 0.000 1.082 187 I HN 0.187 nan 8.210 nan 0.000 0.420 188 L N 0.529 121.711 121.223 -0.067 0.000 2.476 188 L HA 0.464 4.819 4.340 0.025 0.000 0.269 188 L C -0.871 175.805 176.870 -0.323 0.000 0.965 188 L CA -0.169 54.478 54.840 -0.322 0.000 0.845 188 L CB 1.649 43.411 42.059 -0.495 0.000 1.259 188 L HN 0.041 nan 8.230 nan 0.000 0.403 189 E N 4.439 124.393 120.200 -0.410 0.000 2.283 189 E HA 0.809 5.174 4.350 0.025 0.000 0.258 189 E C -1.888 174.431 176.600 -0.469 0.000 0.893 189 E CA -0.553 55.586 56.400 -0.434 0.000 0.798 189 E CB 1.623 31.103 29.700 -0.367 0.000 1.242 189 E HN 0.894 nan 8.360 nan 0.000 0.414 190 A N 4.124 126.579 122.820 -0.609 0.000 2.488 190 A HA 0.538 4.873 4.320 0.025 0.000 0.298 190 A C -1.965 175.300 177.584 -0.531 0.000 1.044 190 A CA -0.656 51.125 52.037 -0.427 0.000 0.693 190 A CB 0.778 19.581 19.000 -0.329 0.000 1.272 190 A HN 0.577 nan 8.150 nan 0.000 0.402 191 Y N 1.577 121.936 120.300 0.098 0.000 2.721 191 Y HA 0.457 5.022 4.550 0.024 0.000 0.328 191 Y C 1.383 177.418 175.900 0.225 0.000 1.003 191 Y CA -0.175 57.976 58.100 0.085 0.000 1.275 191 Y CB 1.397 39.852 38.460 -0.008 0.000 1.097 191 Y HN 0.768 nan 8.280 nan 0.000 0.514 192 G N 1.213 110.141 108.800 0.214 0.000 2.985 192 G HA2 0.255 4.230 3.960 0.025 0.000 0.209 192 G HA3 0.255 4.230 3.960 0.025 0.000 0.209 192 G C 0.703 175.749 174.900 0.243 0.000 1.165 192 G CA 0.095 45.346 45.100 0.252 0.000 0.776 192 G HN 0.670 nan 8.290 nan 0.000 0.541 193 A N 0.666 123.591 122.820 0.174 0.000 2.511 193 A HA 0.300 4.635 4.320 0.025 0.000 0.242 193 A C 1.175 178.902 177.584 0.239 0.000 1.069 193 A CA 0.001 52.087 52.037 0.081 0.000 0.763 193 A CB 0.431 19.318 19.000 -0.189 0.000 1.001 193 A HN 0.189 nan 8.150 nan 0.000 0.498 194 D N -0.452 120.065 120.400 0.195 0.000 2.178 194 D HA -0.034 4.621 4.640 0.025 0.000 0.201 194 D C -0.040 176.450 176.300 0.316 0.000 0.980 194 D CA 2.042 56.179 54.000 0.228 0.000 0.842 194 D CB -0.004 40.897 40.800 0.169 0.000 0.948 194 D HN 0.616 nan 8.370 nan 0.000 0.472 195 Y N -0.743 119.622 120.300 0.109 0.000 2.581 195 Y HA 0.324 4.889 4.550 0.025 0.000 0.337 195 Y C -1.397 174.521 175.900 0.029 0.000 1.108 195 Y CA -1.104 57.060 58.100 0.107 0.000 1.033 195 Y CB 2.008 40.510 38.460 0.069 0.000 1.318 195 Y HN -0.310 nan 8.280 nan 0.000 0.459 196 S N 3.611 118.869 115.700 -0.736 0.000 2.659 196 S HA 0.341 4.826 4.470 0.025 0.000 0.312 196 S C -0.023 174.223 174.600 -0.589 0.000 1.114 196 S CA -0.492 57.437 58.200 -0.453 0.000 1.063 196 S CB 0.970 64.102 63.200 -0.113 0.000 0.996 196 S HN 0.891 nan 8.310 nan 0.000 0.478 197 E N 2.378 122.473 120.200 -0.175 0.000 2.107 197 E HA -0.110 4.254 4.350 0.025 0.000 0.191 197 E C 2.087 178.645 176.600 -0.070 0.000 0.982 197 E CA 1.319 57.720 56.400 0.001 0.000 0.809 197 E CB -0.039 29.724 29.700 0.106 0.000 0.756 197 E HN 0.861 nan 8.360 nan 0.000 0.459 198 S N 1.274 116.913 115.700 -0.102 0.000 2.374 198 S HA -0.182 4.303 4.470 0.025 0.000 0.227 198 S C 2.156 176.654 174.600 -0.170 0.000 1.037 198 S CA 1.202 59.328 58.200 -0.125 0.000 1.024 198 S CB -0.205 62.910 63.200 -0.142 0.000 0.861 198 S HN 0.272 nan 8.310 nan 0.000 0.456 199 A N 0.728 123.421 122.820 -0.212 0.000 2.195 199 A HA 0.571 4.906 4.320 0.025 0.000 0.210 199 A C 1.666 179.160 177.584 -0.150 0.000 1.165 199 A CA 0.536 52.424 52.037 -0.248 0.000 0.806 199 A CB -1.033 17.758 19.000 -0.349 0.000 0.847 199 A HN 1.657 nan 8.150 nan 0.000 0.482 200 G N 0.436 109.145 108.800 -0.153 0.000 2.314 200 G HA2 -0.250 3.725 3.960 0.025 0.000 0.292 200 G HA3 -0.250 3.725 3.960 0.025 0.000 0.292 200 G C -0.113 174.756 174.900 -0.051 0.000 1.059 200 G CA 0.851 45.918 45.100 -0.055 0.000 0.982 200 G HN 1.183 nan 8.290 nan 0.000 0.505 201 K N -1.047 119.183 120.400 -0.283 0.000 2.556 201 K HA 0.592 4.927 4.320 0.025 0.000 0.274 201 K C -0.883 175.641 176.600 -0.126 0.000 0.966 201 K CA -1.138 55.108 56.287 -0.067 0.000 0.865 201 K CB 1.384 33.906 32.500 0.038 0.000 1.444 201 K HN -0.012 nan 8.250 nan 0.000 0.433 202 D N 1.057 121.585 120.400 0.213 0.000 2.493 202 D HA -0.115 4.540 4.640 0.025 0.000 0.240 202 D C -0.242 176.177 176.300 0.200 0.000 1.142 202 D CA 0.477 54.644 54.000 0.279 0.000 0.872 202 D CB 0.486 41.414 40.800 0.213 0.000 1.173 202 D HN 0.690 nan 8.370 nan 0.000 0.467 203 H N 2.278 121.417 119.070 0.114 0.000 2.469 203 H HA 0.103 4.674 4.556 0.025 0.000 0.286 203 H C 0.832 176.249 175.328 0.148 0.000 1.106 203 H CA 0.297 56.412 56.048 0.112 0.000 1.055 203 H CB 0.359 30.168 29.762 0.077 0.000 1.618 203 H HN 0.427 nan 8.280 nan 0.000 0.559 204 S N -0.747 115.028 115.700 0.126 0.000 2.489 204 S HA -0.164 4.320 4.470 0.025 0.000 0.228 204 S C 1.888 176.479 174.600 -0.016 0.000 0.995 204 S CA 0.110 58.358 58.200 0.080 0.000 0.934 204 S CB -0.664 62.577 63.200 0.070 0.000 0.771 204 S HN 0.517 nan 8.310 nan 0.000 0.522 205 Y N 1.780 121.940 120.300 -0.234 0.000 2.151 205 Y HA -0.187 4.377 4.550 0.025 0.000 0.284 205 Y C 1.513 177.105 175.900 -0.512 0.000 1.166 205 Y CA 1.740 59.579 58.100 -0.435 0.000 1.163 205 Y CB -0.409 37.663 38.460 -0.647 0.000 0.974 205 Y HN 0.290 nan 8.280 nan 0.000 0.511 206 F N -1.044 118.763 119.950 -0.238 0.000 2.446 206 F HA -0.001 4.541 4.527 0.024 0.000 0.292 206 F C 2.767 178.618 175.800 0.085 0.000 1.096 206 F CA 0.949 58.843 58.000 -0.177 0.000 1.438 206 F CB -0.986 37.741 39.000 -0.455 0.000 1.107 206 F HN 0.094 nan 8.300 nan 0.000 0.546 207 S N 0.121 115.989 115.700 0.280 0.000 2.419 207 S HA -0.177 4.308 4.470 0.025 0.000 0.233 207 S C 1.564 176.354 174.600 0.317 0.000 1.016 207 S CA 1.101 59.497 58.200 0.325 0.000 0.974 207 S CB -0.467 62.888 63.200 0.258 0.000 0.786 207 S HN 0.388 nan 8.310 nan 0.000 0.492 208 K N 0.545 121.069 120.400 0.207 0.000 2.372 208 K HA 0.293 4.628 4.320 0.025 0.000 0.200 208 K C -0.173 176.675 176.600 0.413 0.000 1.022 208 K CA 0.043 56.433 56.287 0.172 0.000 1.125 208 K CB 0.419 32.908 32.500 -0.017 0.000 0.855 208 K HN 0.327 nan 8.250 nan 0.000 0.524 209 K N 0.918 121.580 120.400 0.436 0.000 2.259 209 K HA 0.440 4.775 4.320 0.025 0.000 0.249 209 K C -1.077 175.705 176.600 0.304 0.000 0.942 209 K CA -0.784 55.738 56.287 0.392 0.000 0.816 209 K CB 2.784 35.468 32.500 0.306 0.000 1.155 209 K HN -0.250 nan 8.250 nan 0.000 0.428 210 V N 2.257 122.245 119.914 0.122 0.000 2.444 210 V HA 0.148 4.283 4.120 0.025 0.000 0.294 210 V C -0.546 175.474 176.094 -0.122 0.000 1.022 210 V CA -0.808 61.395 62.300 -0.161 0.000 0.850 210 V CB 1.237 32.790 31.823 -0.450 0.000 0.992 210 V HN 0.763 nan 8.190 nan 0.000 0.426 211 H N 6.233 125.024 119.070 -0.465 0.000 2.742 211 H HA 0.580 5.150 4.556 0.025 0.000 0.302 211 H C -0.537 174.425 175.328 -0.611 0.000 1.069 211 H CA -0.626 54.904 56.048 -0.862 0.000 1.446 211 H CB 0.822 29.870 29.762 -1.189 0.000 1.462 211 H HN 0.697 nan 8.280 nan 0.000 0.499 212 I N 2.663 122.894 120.570 -0.565 0.000 2.439 212 I HA 0.497 4.682 4.170 0.025 0.000 0.285 212 I C -0.616 174.996 176.117 -0.843 0.000 1.021 212 I CA -0.555 60.281 61.300 -0.774 0.000 1.091 212 I CB 1.853 39.283 38.000 -0.949 0.000 1.242 212 I HN 0.347 nan 8.210 nan 0.000 0.439 213 S N 3.415 118.721 115.700 -0.657 0.000 2.727 213 S HA 0.714 5.199 4.470 0.025 0.000 0.278 213 S C -1.623 172.881 174.600 -0.160 0.000 1.186 213 S CA -0.575 57.341 58.200 -0.472 0.000 0.836 213 S CB 1.542 64.240 63.200 -0.837 0.000 1.186 213 S HN 1.028 nan 8.310 nan 0.000 0.499 214 H N -0.481 118.359 119.070 -0.384 0.000 3.064 214 H HA 0.675 5.246 4.556 0.024 0.000 0.352 214 H C -1.564 173.440 175.328 -0.540 0.000 1.260 214 H CA -0.833 55.033 56.048 -0.304 0.000 1.160 214 H CB 0.752 30.427 29.762 -0.144 0.000 1.879 214 H HN 0.511 nan 8.280 nan 0.000 0.544 215 H N 1.286 120.231 119.070 -0.208 0.000 2.622 215 H HA 0.529 5.100 4.556 0.024 0.000 0.363 215 H C -0.518 174.676 175.328 -0.223 0.000 1.151 215 H CA -0.696 55.106 56.048 -0.410 0.000 1.184 215 H CB 2.538 31.917 29.762 -0.639 0.000 1.643 215 H HN 0.632 nan 8.280 nan 0.000 0.531 216 V N 0.217 120.068 119.914 -0.105 0.000 2.555 216 V HA 0.619 4.754 4.120 0.025 0.000 0.302 216 V C -0.865 175.194 176.094 -0.059 0.000 1.038 216 V CA -0.829 61.501 62.300 0.049 0.000 0.887 216 V CB 1.348 33.303 31.823 0.219 0.000 0.991 216 V HN 0.397 nan 8.190 nan 0.000 0.434 217 F N 3.134 123.225 119.950 0.235 0.000 2.546 217 F HA 0.736 5.277 4.527 0.024 0.000 0.320 217 F C 0.027 175.759 175.800 -0.113 0.000 1.076 217 F CA -0.883 57.137 58.000 0.032 0.000 0.928 217 F CB 2.091 41.099 39.000 0.014 0.000 1.189 217 F HN 0.393 nan 8.300 nan 0.000 0.465 218 I N 3.270 123.717 120.570 -0.205 0.000 2.377 218 I HA 0.399 4.584 4.170 0.025 0.000 0.293 218 I C 0.865 176.917 176.117 -0.108 0.000 0.987 218 I CA -0.688 60.480 61.300 -0.219 0.000 1.185 218 I CB 1.718 39.445 38.000 -0.454 0.000 1.341 218 I HN 0.603 nan 8.210 nan 0.000 0.455 219 R N 2.622 123.121 120.500 -0.001 0.000 2.128 219 R HA -0.007 4.348 4.340 0.025 0.000 0.211 219 R C 1.282 177.617 176.300 0.059 0.000 1.067 219 R CA 0.672 56.812 56.100 0.067 0.000 1.010 219 R CB -0.118 30.216 30.300 0.056 0.000 0.922 219 R HN 0.668 nan 8.270 nan 0.000 0.457 220 D N 1.109 121.519 120.400 0.016 0.000 2.088 220 D HA -0.050 4.605 4.640 0.025 0.000 0.191 220 D C -1.243 175.073 176.300 0.028 0.000 0.992 220 D CA 1.025 55.035 54.000 0.017 0.000 0.831 220 D CB -0.822 39.980 40.800 0.004 0.000 0.973 220 D HN 0.183 nan 8.370 nan 0.000 0.447 221 P HA 0.190 nan 4.420 nan 0.000 0.297 221 P C -0.681 176.650 177.300 0.052 0.000 1.331 221 P CA -0.602 62.522 63.100 0.041 0.000 0.803 221 P CB 0.245 31.955 31.700 0.016 0.000 0.929 222 F N 3.309 123.245 119.950 -0.024 0.000 2.571 222 F HA 0.108 4.652 4.527 0.028 0.000 0.384 222 F C 0.222 176.032 175.800 0.017 0.000 1.058 222 F CA 0.855 58.851 58.000 -0.006 0.000 1.200 222 F CB 0.403 39.400 39.000 -0.006 0.000 1.077 222 F HN 0.302 nan 8.300 nan 0.000 0.558 223 Q N 4.027 123.397 119.800 -0.716 0.000 2.421 223 Q HA 0.320 4.674 4.340 0.025 0.000 0.280 223 Q C -1.845 173.823 176.000 -0.554 0.000 1.085 223 Q CA -1.108 54.357 55.803 -0.563 0.000 0.807 223 Q CB 2.487 30.912 28.738 -0.522 0.000 1.405 223 Q HN 0.606 nan 8.270 nan 0.000 0.419 224 D N 1.032 121.359 120.400 -0.122 0.000 2.855 224 D HA 0.269 4.924 4.640 0.025 0.000 0.241 224 D C -2.094 174.294 176.300 0.147 0.000 1.277 224 D CA -0.268 53.697 54.000 -0.059 0.000 0.918 224 D CB 1.026 41.833 40.800 0.011 0.000 1.462 224 D HN 0.426 nan 8.370 nan 0.000 0.559 225 Y N 3.285 123.559 120.300 -0.042 0.000 2.446 225 Y HA 0.568 5.136 4.550 0.030 0.000 0.345 225 Y C -1.083 174.676 175.900 -0.234 0.000 0.984 225 Y CA -0.435 57.568 58.100 -0.161 0.000 1.058 225 Y CB 1.363 39.592 38.460 -0.386 0.000 1.220 225 Y HN 0.479 nan 8.280 nan 0.000 0.455 226 Q N 4.758 123.761 119.800 -1.328 0.000 2.482 226 Q HA 0.623 4.978 4.340 0.025 0.000 0.286 226 Q C -3.183 171.961 176.000 -1.426 0.000 1.007 226 Q CA -2.639 52.322 55.803 -1.403 0.000 0.801 226 Q CB 2.488 30.667 28.738 -0.932 0.000 1.455 226 Q HN 0.342 nan 8.270 nan 0.000 0.398 227 P HA 0.072 nan 4.420 nan 0.000 0.268 227 P C -0.674 176.484 177.300 -0.236 0.000 1.204 227 P CA -0.113 62.787 63.100 -0.333 0.000 0.768 227 P CB 0.555 32.199 31.700 -0.095 0.000 0.842 228 K N 0.922 121.252 120.400 -0.116 0.000 2.447 228 K HA 0.080 4.415 4.320 0.025 0.000 0.205 228 K C 0.324 176.939 176.600 0.026 0.000 1.059 228 K CA -0.072 56.191 56.287 -0.039 0.000 1.065 228 K CB 0.493 32.958 32.500 -0.058 0.000 0.885 228 K HN 0.627 nan 8.250 nan 0.000 0.545 229 D N 0.241 120.658 120.400 0.028 0.000 2.361 229 D HA -0.008 4.647 4.640 0.025 0.000 0.239 229 D C 0.878 177.229 176.300 0.084 0.000 1.200 229 D CA 0.053 54.081 54.000 0.046 0.000 0.915 229 D CB 1.175 42.000 40.800 0.042 0.000 1.170 229 D HN -0.064 nan 8.370 nan 0.000 0.444 230 A N 1.252 124.115 122.820 0.072 0.000 1.969 230 A HA 0.004 4.339 4.320 0.025 0.000 0.218 230 A C 2.147 179.808 177.584 0.128 0.000 1.169 230 A CA 1.617 53.708 52.037 0.091 0.000 0.635 230 A CB -1.122 17.900 19.000 0.036 0.000 0.810 230 A HN 0.748 nan 8.150 nan 0.000 0.445 231 G N 0.069 108.925 108.800 0.094 0.000 2.535 231 G HA2 -0.118 3.857 3.960 0.025 0.000 0.218 231 G HA3 -0.118 3.857 3.960 0.025 0.000 0.218 231 G C 1.687 176.633 174.900 0.077 0.000 1.122 231 G CA 1.368 46.526 45.100 0.096 0.000 0.769 231 G HN 0.839 nan 8.290 nan 0.000 0.549 232 S N -1.254 114.482 115.700 0.060 0.000 2.515 232 S HA 0.007 4.492 4.470 0.025 0.000 0.231 232 S C 0.308 174.822 174.600 -0.144 0.000 0.987 232 S CA -0.176 57.986 58.200 -0.063 0.000 0.936 232 S CB -0.210 62.950 63.200 -0.067 0.000 0.766 232 S HN 0.343 nan 8.310 nan 0.000 0.528 233 W N 1.697 122.997 121.300 -0.000 0.000 2.322 233 W HA 0.560 5.235 4.660 0.024 0.000 0.321 233 W C -0.560 175.978 176.519 0.032 0.000 0.991 233 W CA -1.693 55.651 57.345 -0.002 0.000 1.448 233 W CB 0.078 29.480 29.460 -0.096 0.000 1.239 233 W HN 0.093 nan 8.180 nan 0.000 0.399 234 F N 3.945 123.946 119.950 0.086 0.000 2.456 234 F HA 0.323 4.865 4.527 0.025 0.000 0.358 234 F C 0.260 176.181 175.800 0.202 0.000 1.095 234 F CA -0.145 57.913 58.000 0.096 0.000 1.216 234 F CB 0.625 39.645 39.000 0.034 0.000 1.125 234 F HN 0.353 nan 8.300 nan 0.000 0.549 235 E N 4.626 124.370 120.200 -0.760 0.000 2.278 235 E HA 0.170 4.535 4.350 0.025 0.000 0.272 235 E C -1.085 175.098 176.600 -0.694 0.000 0.890 235 E CA -0.553 55.565 56.400 -0.471 0.000 0.770 235 E CB 1.342 30.914 29.700 -0.214 0.000 1.212 235 E HN 0.662 nan 8.360 nan 0.000 0.415 236 D N 2.609 122.755 120.400 -0.423 0.000 2.431 236 D HA 0.215 4.870 4.640 0.025 0.000 0.227 236 D C 1.147 177.351 176.300 -0.160 0.000 1.030 236 D CA 1.289 55.147 54.000 -0.237 0.000 0.897 236 D CB 0.847 41.624 40.800 -0.037 0.000 1.058 236 D HN 0.746 nan 8.370 nan 0.000 0.500 237 G N -0.083 108.609 108.800 -0.179 0.000 2.238 237 G HA2 -0.219 3.755 3.960 0.025 0.000 0.217 237 G HA3 -0.219 3.755 3.960 0.025 0.000 0.217 237 G C 0.520 175.281 174.900 -0.231 0.000 0.996 237 G CA 0.243 45.249 45.100 -0.157 0.000 0.632 237 G HN 0.271 nan 8.290 nan 0.000 0.503 238 T N 1.782 116.103 114.554 -0.388 0.000 2.853 238 T HA 0.422 4.787 4.350 0.025 0.000 0.298 238 T C 0.530 174.766 174.700 -0.773 0.000 0.978 238 T CA 0.199 61.905 62.100 -0.658 0.000 1.152 238 T CB 2.050 70.175 68.868 -1.239 0.000 0.914 238 T HN 0.474 nan 8.240 nan 0.000 0.539 239 V N 5.259 124.908 119.914 -0.442 0.000 2.353 239 V HA 0.095 4.230 4.120 0.025 0.000 0.264 239 V C 0.536 176.529 176.094 -0.169 0.000 1.049 239 V CA -0.593 61.560 62.300 -0.246 0.000 0.896 239 V CB 0.300 32.088 31.823 -0.058 0.000 1.025 239 V HN 1.018 nan 8.190 nan 0.000 0.475 240 W N 2.853 124.262 121.300 0.181 0.000 2.392 240 W HA -0.139 4.537 4.660 0.026 0.000 0.279 240 W C 2.228 178.892 176.519 0.241 0.000 1.225 240 W CA 1.059 58.564 57.345 0.267 0.000 1.233 240 W CB -0.254 29.363 29.460 0.261 0.000 1.122 240 W HN 0.753 nan 8.180 nan 0.000 0.561 241 N N 0.963 119.846 118.700 0.306 0.000 2.512 241 N HA -0.107 4.648 4.740 0.025 0.000 0.183 241 N C 1.275 176.847 175.510 0.105 0.000 1.073 241 N CA 0.783 53.944 53.050 0.185 0.000 0.911 241 N CB -0.391 38.182 38.487 0.143 0.000 0.964 241 N HN 0.257 nan 8.380 nan 0.000 0.447 242 K N -0.131 120.332 120.400 0.106 0.000 2.228 242 K HA 0.087 4.422 4.320 0.025 0.000 0.202 242 K C 0.131 176.744 176.600 0.020 0.000 1.051 242 K CA 0.782 57.101 56.287 0.054 0.000 0.960 242 K CB 0.236 32.765 32.500 0.048 0.000 0.743 242 K HN 0.276 nan 8.250 nan 0.000 0.458 243 E N -0.444 119.760 120.200 0.008 0.000 2.429 243 E HA 0.213 4.577 4.350 0.025 0.000 0.276 243 E C -0.961 175.516 176.600 -0.205 0.000 0.953 243 E CA -0.799 55.539 56.400 -0.104 0.000 0.787 243 E CB 0.942 30.515 29.700 -0.212 0.000 1.307 243 E HN -0.125 nan 8.360 nan 0.000 0.458 244 F N 1.845 121.710 119.950 -0.141 0.000 2.538 244 F HA 0.107 4.649 4.527 0.025 0.000 0.371 244 F C 1.172 176.777 175.800 -0.325 0.000 1.087 244 F CA 0.747 58.672 58.000 -0.125 0.000 1.250 244 F CB 0.396 39.318 39.000 -0.129 0.000 1.110 244 F HN 0.120 nan 8.300 nan 0.000 0.570 245 H N 2.473 121.662 119.070 0.198 0.000 2.834 245 H HA 0.491 5.062 4.556 0.025 0.000 0.369 245 H C -0.410 174.718 175.328 -0.333 0.000 1.174 245 H CA -1.040 54.962 56.048 -0.078 0.000 1.165 245 H CB 1.737 31.401 29.762 -0.163 0.000 1.820 245 H HN 0.430 nan 8.280 nan 0.000 0.558 246 R N 1.418 121.764 120.500 -0.257 0.000 2.229 246 R HA 0.328 4.683 4.340 0.025 0.000 0.328 246 R C -1.002 175.059 176.300 -0.398 0.000 1.009 246 R CA -0.423 55.553 56.100 -0.206 0.000 0.864 246 R CB 0.551 30.881 30.300 0.050 0.000 1.085 246 R HN 0.231 nan 8.270 nan 0.000 0.453 247 F N 0.795 120.824 119.950 0.133 0.000 2.477 247 F HA 0.534 5.076 4.527 0.025 0.000 0.335 247 F C 0.783 176.656 175.800 0.122 0.000 1.130 247 F CA -0.701 57.362 58.000 0.105 0.000 0.948 247 F CB 2.279 41.311 39.000 0.054 0.000 1.154 247 F HN 0.543 nan 8.300 nan 0.000 0.439 248 G N 1.218 110.189 108.800 0.285 0.000 2.574 248 G HA2 0.656 4.631 3.960 0.025 0.000 0.299 248 G HA3 0.656 4.631 3.960 0.025 0.000 0.299 248 G C -2.153 172.832 174.900 0.142 0.000 1.298 248 G CA -1.065 44.094 45.100 0.098 0.000 0.952 248 G HN 0.561 nan 8.290 nan 0.000 0.477 249 V N 0.808 120.673 119.914 -0.082 0.000 2.760 249 V HA 0.587 4.722 4.120 0.025 0.000 0.309 249 V C -1.742 174.475 176.094 0.205 0.000 1.077 249 V CA -0.976 61.325 62.300 0.002 0.000 0.910 249 V CB 1.866 33.586 31.823 -0.172 0.000 1.008 249 V HN 0.742 nan 8.190 nan 0.000 0.424 250 Y N 7.175 127.678 120.300 0.339 0.000 2.518 250 Y HA 0.384 4.950 4.550 0.027 0.000 0.344 250 Y C -0.630 175.498 175.900 0.380 0.000 0.982 250 Y CA -1.915 56.464 58.100 0.466 0.000 1.234 250 Y CB 0.826 39.633 38.460 0.577 0.000 1.114 250 Y HN 0.817 nan 8.280 nan 0.000 0.515 251 W N 8.967 130.396 121.300 0.216 0.000 2.365 251 W HA 0.308 4.982 4.660 0.023 0.000 0.371 251 W C 0.992 177.489 176.519 -0.036 0.000 1.006 251 W CA -0.954 56.412 57.345 0.035 0.000 1.528 251 W CB 0.117 29.637 29.460 0.100 0.000 1.497 251 W HN 0.770 nan 8.180 nan 0.000 0.367 252 R N 2.349 122.712 120.500 -0.229 0.000 2.062 252 R HA -0.007 4.348 4.340 0.025 0.000 0.226 252 R C -0.229 175.961 176.300 -0.183 0.000 1.125 252 R CA 1.986 57.768 56.100 -0.529 0.000 0.966 252 R CB 0.254 30.132 30.300 -0.704 0.000 0.861 252 R HN 0.547 nan 8.270 nan 0.000 0.433 253 D N -3.875 116.408 120.400 -0.195 0.000 2.692 253 D HA 0.175 4.830 4.640 0.025 0.000 0.303 253 D C -2.415 173.613 176.300 -0.454 0.000 1.278 253 D CA -1.389 52.295 54.000 -0.527 0.000 0.852 253 D CB 1.251 41.884 40.800 -0.278 0.000 1.375 253 D HN -0.312 nan 8.370 nan 0.000 0.453 254 P HA 0.042 nan 4.420 nan 0.000 0.226 254 P C -0.191 176.708 177.300 -0.668 0.000 1.146 254 P CA 0.977 63.706 63.100 -0.619 0.000 0.773 254 P CB -0.013 31.192 31.700 -0.825 0.000 0.772 255 W N -2.675 118.588 121.300 -0.061 0.000 2.653 255 W HA 0.285 4.958 4.660 0.021 0.000 0.391 255 W C 0.218 176.755 176.519 0.032 0.000 0.962 255 W CA -0.356 56.970 57.345 -0.030 0.000 1.900 255 W CB 0.221 29.664 29.460 -0.029 0.000 1.176 255 W HN -0.037 nan 8.180 nan 0.000 0.582 256 H N 0.463 119.570 119.070 0.061 0.000 3.149 256 H HA 0.490 5.060 4.556 0.024 0.000 0.334 256 H C -1.307 174.008 175.328 -0.020 0.000 1.000 256 H CA -0.493 55.569 56.048 0.023 0.000 1.415 256 H CB 0.709 30.474 29.762 0.005 0.000 1.819 256 H HN -0.165 nan 8.280 nan 0.000 0.486 257 L N 4.269 125.349 121.223 -0.238 0.000 2.386 257 L HA 0.521 4.876 4.340 0.025 0.000 0.271 257 L C -0.639 176.071 176.870 -0.267 0.000 0.993 257 L CA -0.706 54.008 54.840 -0.210 0.000 0.819 257 L CB 2.390 44.290 42.059 -0.266 0.000 1.294 257 L HN 0.628 nan 8.230 nan 0.000 0.414 258 E N 1.999 122.118 120.200 -0.135 0.000 2.224 258 E HA 0.438 4.803 4.350 0.025 0.000 0.265 258 E C -1.769 174.730 176.600 -0.168 0.000 0.878 258 E CA -0.681 55.677 56.400 -0.070 0.000 0.759 258 E CB 2.319 32.152 29.700 0.222 0.000 1.164 258 E HN 0.308 nan 8.360 nan 0.000 0.414 259 Y N 1.451 121.660 120.300 -0.152 0.000 2.330 259 Y HA 0.370 4.935 4.550 0.024 0.000 0.336 259 Y C -0.694 175.032 175.900 -0.289 0.000 1.036 259 Y CA -0.578 57.474 58.100 -0.081 0.000 1.125 259 Y CB 0.925 39.333 38.460 -0.087 0.000 1.194 259 Y HN 0.446 nan 8.280 nan 0.000 0.469 260 Y N 3.308 123.732 120.300 0.208 0.000 2.361 260 Y HA 0.603 5.168 4.550 0.025 0.000 0.337 260 Y C -0.511 175.426 175.900 0.062 0.000 0.965 260 Y CA -1.001 57.178 58.100 0.131 0.000 1.091 260 Y CB 1.445 40.032 38.460 0.212 0.000 1.182 260 Y HN 0.385 nan 8.280 nan 0.000 0.450 261 I N 3.481 124.084 120.570 0.055 0.000 2.433 261 I HA 0.242 4.427 4.170 0.025 0.000 0.292 261 I C -0.651 175.475 176.117 0.015 0.000 1.001 261 I CA -0.764 60.494 61.300 -0.069 0.000 1.119 261 I CB 1.629 39.480 38.000 -0.248 0.000 1.289 261 I HN 0.669 nan 8.210 nan 0.000 0.438 262 D N 5.376 125.787 120.400 0.018 0.000 2.701 262 D HA -0.207 4.448 4.640 0.025 0.000 0.235 262 D C 1.100 177.476 176.300 0.126 0.000 1.155 262 D CA 1.692 55.755 54.000 0.105 0.000 0.649 262 D CB -0.905 39.993 40.800 0.162 0.000 1.050 262 D HN 1.151 nan 8.370 nan 0.000 0.425 263 G N -2.410 106.478 108.800 0.146 0.000 2.159 263 G HA2 -0.274 3.701 3.960 0.025 0.000 0.256 263 G HA3 -0.274 3.701 3.960 0.025 0.000 0.256 263 G C 0.280 175.291 174.900 0.186 0.000 0.977 263 G CA 0.260 45.436 45.100 0.127 0.000 0.652 263 G HN 0.605 nan 8.290 nan 0.000 0.531 264 V N 1.730 121.775 119.914 0.219 0.000 2.495 264 V HA 0.535 4.670 4.120 0.025 0.000 0.298 264 V C 0.835 177.026 176.094 0.162 0.000 1.031 264 V CA -0.961 61.453 62.300 0.190 0.000 0.871 264 V CB 1.957 33.844 31.823 0.107 0.000 0.988 264 V HN 0.341 nan 8.190 nan 0.000 0.432 265 L N 5.988 127.274 121.223 0.106 0.000 2.500 265 L HA 0.143 4.498 4.340 0.025 0.000 0.272 265 L C 0.993 177.766 176.870 -0.161 0.000 1.149 265 L CA 0.417 55.104 54.840 -0.255 0.000 0.897 265 L CB 1.344 43.308 42.059 -0.158 0.000 1.178 265 L HN 0.779 nan 8.230 nan 0.000 0.473 266 V N 2.260 122.031 119.914 -0.237 0.000 3.635 266 V HA 0.371 4.506 4.120 0.025 0.000 0.266 266 V C 0.523 176.579 176.094 -0.062 0.000 1.316 266 V CA -0.194 61.989 62.300 -0.195 0.000 1.060 266 V CB 0.188 31.645 31.823 -0.610 0.000 0.820 266 V HN 0.883 nan 8.190 nan 0.000 0.447 267 R N -0.422 120.041 120.500 -0.062 0.000 2.633 267 R HA 0.547 4.902 4.340 0.025 0.000 0.255 267 R C -1.638 174.690 176.300 0.048 0.000 1.106 267 R CA 0.041 56.155 56.100 0.022 0.000 0.959 267 R CB 1.989 32.300 30.300 0.019 0.000 1.259 267 R HN 0.228 nan 8.270 nan 0.000 0.453 268 T N 3.167 117.737 114.554 0.026 0.000 2.809 268 T HA 0.398 4.763 4.350 0.025 0.000 0.284 268 T C -1.150 173.533 174.700 -0.028 0.000 0.992 268 T CA -0.516 61.563 62.100 -0.035 0.000 0.957 268 T CB 1.575 70.418 68.868 -0.041 0.000 0.942 268 T HN 0.236 nan 8.240 nan 0.000 0.439 269 V N 3.288 123.164 119.914 -0.064 0.000 2.304 269 V HA 0.595 4.730 4.120 0.025 0.000 0.278 269 V C -0.077 175.948 176.094 -0.115 0.000 1.018 269 V CA -0.435 61.853 62.300 -0.020 0.000 0.814 269 V CB 1.167 33.041 31.823 0.085 0.000 1.021 269 V HN 0.877 nan 8.190 nan 0.000 0.440 270 S N 3.346 119.013 115.700 -0.054 0.000 2.557 270 S HA 0.890 5.375 4.470 0.025 0.000 0.291 270 S C -0.112 174.537 174.600 0.082 0.000 1.116 270 S CA 0.361 58.567 58.200 0.010 0.000 0.992 270 S CB 1.449 64.679 63.200 0.051 0.000 1.028 270 S HN 1.702 nan 8.310 nan 0.000 0.484 271 G N 3.595 112.475 108.800 0.133 0.000 2.629 271 G HA2 -0.108 3.867 3.960 0.025 0.000 0.686 271 G HA3 -0.108 3.867 3.960 0.025 0.000 0.686 271 G C -0.015 174.885 174.900 0.000 0.000 1.232 271 G CA -0.222 44.889 45.100 0.017 0.000 0.803 271 G HN 0.684 nan 8.290 nan 0.000 0.638 272 K N -0.218 119.985 120.400 -0.329 0.000 2.063 272 K HA -0.046 4.289 4.320 0.025 0.000 0.208 272 K C 2.013 178.549 176.600 -0.107 0.000 1.048 272 K CA 2.007 58.019 56.287 -0.459 0.000 0.928 272 K CB -0.120 31.961 32.500 -0.698 0.000 0.713 272 K HN 0.490 nan 8.250 nan 0.000 0.442 273 D N 0.159 120.508 120.400 -0.086 0.000 2.178 273 D HA -0.143 4.512 4.640 0.025 0.000 0.201 273 D C 1.675 177.983 176.300 0.012 0.000 0.980 273 D CA 0.960 54.937 54.000 -0.039 0.000 0.842 273 D CB 0.111 40.892 40.800 -0.032 0.000 0.948 273 D HN 0.226 nan 8.370 nan 0.000 0.472 274 I N -0.492 120.125 120.570 0.079 0.000 3.526 274 I HA -0.039 4.146 4.170 0.025 0.000 0.294 274 I C 1.680 177.995 176.117 0.331 0.000 1.229 274 I CA 0.150 61.562 61.300 0.187 0.000 1.408 274 I CB 0.456 38.551 38.000 0.158 0.000 1.127 274 I HN -0.173 nan 8.210 nan 0.000 0.439 275 I N 0.568 121.310 120.570 0.287 0.000 2.277 275 I HA -0.093 4.092 4.170 0.025 0.000 0.243 275 I C 0.361 176.696 176.117 0.363 0.000 1.094 275 I CA 1.354 62.864 61.300 0.350 0.000 1.393 275 I CB -0.494 37.701 38.000 0.326 0.000 1.078 275 I HN 0.280 nan 8.210 nan 0.000 0.417 276 D N 0.139 120.659 120.400 0.199 0.000 3.118 276 D HA 0.136 4.791 4.640 0.025 0.000 0.286 276 D C -1.875 174.341 176.300 -0.140 0.000 1.255 276 D CA -1.311 52.658 54.000 -0.051 0.000 0.748 276 D CB 0.681 41.598 40.800 0.194 0.000 1.332 276 D HN -0.045 nan 8.370 nan 0.000 0.575 277 P HA -0.106 nan 4.420 nan 0.000 0.222 277 P C 0.640 177.788 177.300 -0.253 0.000 1.147 277 P CA 0.712 63.673 63.100 -0.233 0.000 0.790 277 P CB 0.308 31.842 31.700 -0.277 0.000 0.780 278 K N -1.418 118.712 120.400 -0.450 0.000 2.387 278 K HA 0.064 4.399 4.320 0.025 0.000 0.198 278 K C -0.052 176.466 176.600 -0.137 0.000 1.022 278 K CA -0.172 55.855 56.287 -0.435 0.000 1.128 278 K CB -0.495 31.521 32.500 -0.806 0.000 0.853 278 K HN 0.330 nan 8.250 nan 0.000 0.523 279 H N -0.778 118.223 119.070 -0.116 0.000 2.741 279 H HA -0.176 4.387 4.556 0.011 0.000 0.305 279 H C 0.313 175.780 175.328 0.232 0.000 1.169 279 H CA -0.287 55.800 56.048 0.065 0.000 1.144 279 H CB -1.357 28.447 29.762 0.070 0.000 1.397 279 H HN 0.196 nan 8.280 nan 0.000 0.409 280 F N 0.647 120.659 119.950 0.103 0.000 2.365 280 F HA -0.100 4.439 4.527 0.019 0.000 0.300 280 F C 2.763 178.612 175.800 0.082 0.000 1.090 280 F CA 1.827 59.870 58.000 0.071 0.000 1.408 280 F CB -0.420 38.603 39.000 0.038 0.000 1.060 280 F HN 0.382 nan 8.300 nan 0.000 0.534 281 T N -3.012 111.705 114.554 0.273 0.000 3.188 281 T HA 0.077 4.442 4.350 0.025 0.000 0.250 281 T C 0.568 175.351 174.700 0.138 0.000 1.077 281 T CA -0.345 61.857 62.100 0.170 0.000 0.967 281 T CB -0.734 68.197 68.868 0.106 0.000 1.006 281 T HN -0.173 nan 8.240 nan 0.000 0.552 282 N N 3.301 122.094 118.700 0.155 0.000 2.357 282 N HA 0.038 4.793 4.740 0.025 0.000 0.257 282 N C 1.615 177.181 175.510 0.093 0.000 1.250 282 N CA 0.587 53.706 53.050 0.115 0.000 0.862 282 N CB 1.380 39.947 38.487 0.135 0.000 1.066 282 N HN 0.542 nan 8.380 nan 0.000 0.468 283 T N -1.807 112.791 114.554 0.075 0.000 2.915 283 T HA -0.089 4.276 4.350 0.025 0.000 0.269 283 T C 0.982 175.716 174.700 0.056 0.000 1.071 283 T CA 0.807 62.944 62.100 0.062 0.000 1.132 283 T CB -0.001 68.899 68.868 0.054 0.000 0.878 283 T HN 0.418 nan 8.240 nan 0.000 0.479 284 T N 1.384 115.973 114.554 0.059 0.000 2.809 284 T HA 0.404 4.768 4.350 0.025 0.000 0.284 284 T C -1.319 173.420 174.700 0.065 0.000 0.992 284 T CA -0.393 61.739 62.100 0.054 0.000 0.957 284 T CB 0.574 69.469 68.868 0.045 0.000 0.942 284 T HN 0.300 nan 8.240 nan 0.000 0.439 285 D N 4.366 124.800 120.400 0.057 0.000 3.187 285 D HA -0.084 4.571 4.640 0.025 0.000 0.244 285 D C -2.671 173.679 176.300 0.084 0.000 1.114 285 D CA -0.141 53.895 54.000 0.060 0.000 0.920 285 D CB -0.166 40.668 40.800 0.057 0.000 0.970 285 D HN 0.376 nan 8.370 nan 0.000 0.418 286 P HA 0.374 nan 4.420 nan 0.000 0.268 286 P C 1.134 178.509 177.300 0.124 0.000 1.204 286 P CA 1.161 64.326 63.100 0.109 0.000 0.768 286 P CB 0.894 32.619 31.700 0.043 0.000 0.842 287 G N 1.917 110.873 108.800 0.260 0.000 2.176 287 G HA2 -0.222 3.753 3.960 0.025 0.000 0.232 287 G HA3 -0.222 3.753 3.960 0.025 0.000 0.232 287 G C 0.289 175.277 174.900 0.145 0.000 0.986 287 G CA -0.372 44.901 45.100 0.289 0.000 0.643 287 G HN 0.643 nan 8.290 nan 0.000 0.522 288 N N 1.336 120.110 118.700 0.123 0.000 2.462 288 N HA 0.423 5.178 4.740 0.025 0.000 0.242 288 N C 1.600 177.140 175.510 0.051 0.000 1.010 288 N CA 0.557 53.647 53.050 0.068 0.000 0.939 288 N CB 1.073 39.608 38.487 0.079 0.000 1.127 288 N HN 0.344 nan 8.380 nan 0.000 0.509 289 T N -0.188 114.283 114.554 -0.139 0.000 3.113 289 T HA 0.066 4.431 4.350 0.025 0.000 0.256 289 T C 1.123 175.793 174.700 -0.050 0.000 1.131 289 T CA 0.644 62.493 62.100 -0.418 0.000 1.074 289 T CB 0.033 68.587 68.868 -0.524 0.000 0.944 289 T HN 0.479 nan 8.240 nan 0.000 0.516 290 E N -0.077 120.133 120.200 0.017 0.000 2.208 290 E HA 0.075 4.440 4.350 0.025 0.000 0.193 290 E C -0.065 176.588 176.600 0.088 0.000 0.988 290 E CA 0.362 56.789 56.400 0.046 0.000 0.828 290 E CB 0.202 29.918 29.700 0.027 0.000 0.763 290 E HN 0.416 nan 8.360 nan 0.000 0.478 291 I N 1.372 122.021 120.570 0.131 0.000 2.354 291 I HA 0.152 4.337 4.170 0.025 0.000 0.292 291 I C -0.449 175.765 176.117 0.163 0.000 0.989 291 I CA -0.685 60.689 61.300 0.123 0.000 1.188 291 I CB 1.468 39.528 38.000 0.100 0.000 1.342 291 I HN -0.184 nan 8.210 nan 0.000 0.457 292 D N 4.748 125.184 120.400 0.059 0.000 2.462 292 D HA 0.291 4.946 4.640 0.025 0.000 0.249 292 D C 0.257 176.536 176.300 -0.034 0.000 1.117 292 D CA -0.118 53.842 54.000 -0.067 0.000 0.900 292 D CB 0.789 41.519 40.800 -0.116 0.000 1.039 292 D HN 0.577 nan 8.370 nan 0.000 0.516 293 T N 0.098 114.646 114.554 -0.009 0.000 3.355 293 T HA 0.349 4.714 4.350 0.025 0.000 0.276 293 T C 0.805 175.534 174.700 0.048 0.000 1.003 293 T CA -0.668 61.448 62.100 0.026 0.000 0.943 293 T CB 0.021 68.916 68.868 0.044 0.000 1.158 293 T HN 0.069 nan 8.240 nan 0.000 0.513 294 R N 0.289 120.807 120.500 0.030 0.000 2.643 294 R HA 0.313 4.667 4.340 0.025 0.000 0.270 294 R C 1.015 177.439 176.300 0.207 0.000 1.061 294 R CA 0.045 56.221 56.100 0.127 0.000 1.107 294 R CB 0.483 30.890 30.300 0.178 0.000 0.999 294 R HN 0.133 nan 8.270 nan 0.000 0.460 295 T N 0.945 115.572 114.554 0.122 0.000 3.034 295 T HA 0.175 4.540 4.350 0.025 0.000 0.248 295 T C 0.697 175.238 174.700 -0.266 0.000 1.040 295 T CA 0.789 62.898 62.100 0.016 0.000 1.107 295 T CB 0.150 69.035 68.868 0.028 0.000 0.932 295 T HN 0.956 nan 8.240 nan 0.000 0.474 296 G N 1.391 109.870 108.800 -0.536 0.000 2.697 296 G HA2 -0.222 3.753 3.960 0.025 0.000 0.240 296 G HA3 -0.222 3.753 3.960 0.025 0.000 0.240 296 G C -0.409 174.173 174.900 -0.530 0.000 1.346 296 G CA -0.500 43.856 45.100 -1.240 0.000 0.887 296 G HN 0.487 nan 8.290 nan 0.000 0.569 297 L N 2.369 123.313 121.223 -0.466 0.000 2.395 297 L HA 0.253 4.608 4.340 0.025 0.000 0.268 297 L C 1.599 178.586 176.870 0.195 0.000 1.223 297 L CA 0.166 54.949 54.840 -0.095 0.000 1.093 297 L CB -0.199 41.755 42.059 -0.176 0.000 1.349 297 L HN 0.718 nan 8.230 nan 0.000 0.427 298 N N 1.215 120.023 118.700 0.181 0.000 2.273 298 N HA -0.009 4.746 4.740 0.025 0.000 0.192 298 N C 0.251 175.999 175.510 0.397 0.000 1.132 298 N CA -0.250 52.988 53.050 0.314 0.000 0.887 298 N CB 0.581 39.145 38.487 0.129 0.000 1.048 298 N HN 0.355 nan 8.380 nan 0.000 0.490 299 K N 2.069 122.670 120.400 0.334 0.000 2.249 299 K HA 0.088 4.423 4.320 0.025 0.000 0.280 299 K C 0.228 177.041 176.600 0.356 0.000 1.033 299 K CA -0.484 55.958 56.287 0.258 0.000 0.946 299 K CB 1.292 33.904 32.500 0.186 0.000 1.005 299 K HN 0.324 nan 8.250 nan 0.000 0.469 300 E N 3.366 123.695 120.200 0.215 0.000 2.436 300 E HA 0.039 4.404 4.350 0.025 0.000 0.262 300 E C -0.563 176.173 176.600 0.225 0.000 1.063 300 E CA 0.276 56.797 56.400 0.203 0.000 0.944 300 E CB 0.613 30.348 29.700 0.059 0.000 0.950 300 E HN 0.357 nan 8.360 nan 0.000 0.444 301 M N 1.811 121.557 119.600 0.242 0.000 2.446 301 M HA 0.251 4.746 4.480 0.025 0.000 0.294 301 M C -1.255 175.100 176.300 0.091 0.000 1.158 301 M CA -1.054 54.347 55.300 0.168 0.000 0.899 301 M CB 2.387 35.087 32.600 0.167 0.000 1.687 301 M HN 0.470 nan 8.290 nan 0.000 0.455 302 D N 2.640 123.061 120.400 0.035 0.000 2.382 302 D HA 0.327 4.982 4.640 0.025 0.000 0.245 302 D C -0.371 175.884 176.300 -0.076 0.000 1.120 302 D CA 0.247 54.232 54.000 -0.026 0.000 0.890 302 D CB 1.030 41.807 40.800 -0.038 0.000 1.201 302 D HN 0.415 nan 8.370 nan 0.000 0.433 303 I N 2.541 123.090 120.570 -0.035 0.000 2.371 303 I HA 0.235 4.419 4.170 0.025 0.000 0.290 303 I C 0.297 176.391 176.117 -0.037 0.000 1.028 303 I CA -0.264 61.042 61.300 0.010 0.000 1.345 303 I CB 0.570 38.666 38.000 0.159 0.000 1.407 303 I HN 0.049 nan 8.210 nan 0.000 0.501 304 I N 7.330 127.737 120.570 -0.270 0.000 2.498 304 I HA 0.459 4.644 4.170 0.025 0.000 0.290 304 I C -0.547 175.456 176.117 -0.190 0.000 1.032 304 I CA -0.507 60.539 61.300 -0.422 0.000 1.073 304 I CB 2.108 39.419 38.000 -1.149 0.000 1.251 304 I HN 0.390 nan 8.210 nan 0.000 0.426 305 I N 6.366 126.908 120.570 -0.046 0.000 2.418 305 I HA 0.406 4.591 4.170 0.025 0.000 0.287 305 I C -0.759 175.415 176.117 0.095 0.000 1.008 305 I CA -0.397 60.957 61.300 0.090 0.000 1.104 305 I CB 1.532 39.509 38.000 -0.038 0.000 1.264 305 I HN 0.690 nan 8.210 nan 0.000 0.438 306 N N 3.318 122.169 118.700 0.250 0.000 3.039 306 N HA 0.566 5.321 4.740 0.025 0.000 0.257 306 N C -0.905 174.719 175.510 0.189 0.000 1.497 306 N CA -0.699 52.451 53.050 0.166 0.000 0.861 306 N CB 1.597 40.111 38.487 0.045 0.000 1.479 306 N HN 0.424 nan 8.380 nan 0.000 0.547 307 T N -3.324 111.332 114.554 0.171 0.000 2.924 307 T HA 0.759 5.124 4.350 0.025 0.000 0.291 307 T C -0.947 173.851 174.700 0.163 0.000 1.045 307 T CA -0.638 61.499 62.100 0.062 0.000 1.015 307 T CB 1.776 70.651 68.868 0.012 0.000 1.103 307 T HN 0.562 nan 8.240 nan 0.000 0.496 308 E N 0.722 120.934 120.200 0.020 0.000 2.304 308 E HA 0.239 4.604 4.350 0.025 0.000 0.277 308 E C -1.622 174.925 176.600 -0.089 0.000 0.898 308 E CA -0.775 55.606 56.400 -0.032 0.000 0.764 308 E CB 2.162 31.859 29.700 -0.005 0.000 1.216 308 E HN 0.765 nan 8.360 nan 0.000 0.419 309 D N 2.954 123.257 120.400 -0.162 0.000 2.295 309 D HA 0.084 4.739 4.640 0.025 0.000 0.248 309 D C -0.866 175.347 176.300 -0.144 0.000 1.154 309 D CA 0.089 53.999 54.000 -0.150 0.000 0.857 309 D CB 0.915 41.608 40.800 -0.178 0.000 1.117 309 D HN 0.364 nan 8.370 nan 0.000 0.468 310 Q N 2.012 121.760 119.800 -0.088 0.000 2.266 310 Q HA 0.224 4.579 4.340 0.025 0.000 0.261 310 Q C 1.106 177.073 176.000 -0.056 0.000 0.985 310 Q CA -0.790 55.011 55.803 -0.004 0.000 0.873 310 Q CB 1.963 30.822 28.738 0.201 0.000 1.306 310 Q HN 0.383 nan 8.270 nan 0.000 0.447 311 T N 1.104 115.688 114.554 0.050 0.000 2.788 311 T HA -0.130 4.235 4.350 0.025 0.000 0.268 311 T C 1.307 176.045 174.700 0.063 0.000 1.044 311 T CA 1.431 63.551 62.100 0.034 0.000 1.139 311 T CB -0.136 68.772 68.868 0.068 0.000 0.867 311 T HN 0.771 nan 8.240 nan 0.000 0.454 312 W N 2.458 123.755 121.300 -0.005 0.000 2.538 312 W HA 0.002 4.678 4.660 0.027 0.000 0.254 312 W C 1.324 177.834 176.519 -0.015 0.000 1.249 312 W CA 0.315 57.660 57.345 -0.001 0.000 1.253 312 W CB -0.703 28.771 29.460 0.023 0.000 1.130 312 W HN 0.280 nan 8.180 nan 0.000 0.618 313 R N 0.739 120.847 120.500 -0.653 0.000 2.121 313 R HA -0.013 4.342 4.340 0.025 0.000 0.206 313 R C 2.653 178.754 176.300 -0.331 0.000 1.094 313 R CA 1.431 57.131 56.100 -0.666 0.000 1.055 313 R CB -0.615 29.164 30.300 -0.868 0.000 0.964 313 R HN 0.132 nan 8.270 nan 0.000 0.473 314 S N 0.391 115.942 115.700 -0.249 0.000 2.446 314 S HA 0.042 4.527 4.470 0.025 0.000 0.225 314 S C 0.880 175.395 174.600 -0.141 0.000 1.016 314 S CA 0.019 58.111 58.200 -0.181 0.000 0.943 314 S CB 0.287 63.395 63.200 -0.154 0.000 0.786 314 S HN 0.045 nan 8.310 nan 0.000 0.508 315 S N 3.495 119.129 115.700 -0.109 0.000 2.130 315 S HA 0.436 4.921 4.470 0.025 0.000 0.165 315 S C -2.835 171.742 174.600 -0.039 0.000 1.677 315 S CA -1.220 56.937 58.200 -0.072 0.000 1.227 315 S CB 0.869 64.041 63.200 -0.046 0.000 1.115 315 S HN 0.376 nan 8.310 nan 0.000 0.452 316 P HA 0.212 nan 4.420 nan 0.000 0.271 316 P C 0.912 178.223 177.300 0.017 0.000 1.218 316 P CA -0.254 62.845 63.100 -0.001 0.000 0.780 316 P CB 0.868 32.538 31.700 -0.049 0.000 0.901 317 A N 3.120 125.976 122.820 0.060 0.000 1.948 317 A HA -0.220 4.115 4.320 0.025 0.000 0.220 317 A C 2.235 179.830 177.584 0.018 0.000 1.177 317 A CA 2.474 54.539 52.037 0.046 0.000 0.636 317 A CB -1.704 17.335 19.000 0.065 0.000 0.815 317 A HN 0.688 nan 8.150 nan 0.000 0.449 318 S N -1.804 113.902 115.700 0.010 0.000 2.474 318 S HA 0.251 4.736 4.470 0.025 0.000 0.235 318 S C 1.718 176.303 174.600 -0.024 0.000 0.997 318 S CA 1.321 59.515 58.200 -0.009 0.000 0.949 318 S CB -0.662 62.528 63.200 -0.017 0.000 0.766 318 S HN 2.019 nan 8.310 nan 0.000 0.517 319 G N 0.674 109.454 108.800 -0.033 0.000 2.184 319 G HA2 -0.254 3.721 3.960 0.025 0.000 0.264 319 G HA3 -0.254 3.721 3.960 0.025 0.000 0.264 319 G C -0.031 174.831 174.900 -0.063 0.000 0.975 319 G CA 0.453 45.526 45.100 -0.044 0.000 0.642 319 G HN 0.582 nan 8.290 nan 0.000 0.536 320 L N 0.173 121.350 121.223 -0.075 0.000 2.305 320 L HA 0.424 4.779 4.340 0.025 0.000 0.281 320 L C 1.722 178.511 176.870 -0.135 0.000 1.085 320 L CA -0.564 54.221 54.840 -0.092 0.000 0.813 320 L CB 1.361 43.369 42.059 -0.086 0.000 1.157 320 L HN 0.113 nan 8.230 nan 0.000 0.436 321 Q N 1.797 121.521 119.800 -0.126 0.000 2.197 321 Q HA -0.214 4.141 4.340 0.025 0.000 0.207 321 Q C 2.100 177.971 176.000 -0.215 0.000 0.984 321 Q CA 2.132 57.841 55.803 -0.156 0.000 0.869 321 Q CB -0.016 28.653 28.738 -0.114 0.000 0.906 321 Q HN 0.846 nan 8.270 nan 0.000 0.426 322 S N -1.172 114.418 115.700 -0.183 0.000 2.447 322 S HA -0.085 4.400 4.470 0.025 0.000 0.233 322 S C 0.838 175.254 174.600 -0.308 0.000 1.006 322 S CA 1.135 59.220 58.200 -0.191 0.000 0.957 322 S CB -0.216 62.915 63.200 -0.114 0.000 0.773 322 S HN 0.532 nan 8.310 nan 0.000 0.507 323 N N 0.733 119.220 118.700 -0.354 0.000 2.273 323 N HA 0.224 4.979 4.740 0.025 0.000 0.231 323 N C -1.123 173.926 175.510 -0.767 0.000 1.134 323 N CA -0.044 52.714 53.050 -0.487 0.000 0.856 323 N CB 1.081 39.474 38.487 -0.157 0.000 1.068 323 N HN 0.181 nan 8.380 nan 0.000 0.510 324 T N 0.743 114.817 114.554 -0.801 0.000 2.770 324 T HA 0.268 4.633 4.350 0.025 0.000 0.297 324 T C -1.055 173.227 174.700 -0.696 0.000 0.997 324 T CA -0.242 61.506 62.100 -0.586 0.000 0.949 324 T CB 0.218 68.888 68.868 -0.328 0.000 0.941 324 T HN 0.062 nan 8.240 nan 0.000 0.457 325 Y N 1.910 122.062 120.300 -0.248 0.000 2.575 325 Y HA 0.596 5.161 4.550 0.025 0.000 0.326 325 Y C 0.659 176.396 175.900 -0.272 0.000 0.979 325 Y CA -0.821 57.125 58.100 -0.256 0.000 1.286 325 Y CB 1.578 39.863 38.460 -0.291 0.000 1.093 325 Y HN 0.544 nan 8.280 nan 0.000 0.501 326 T N 3.581 118.071 114.554 -0.107 0.000 2.942 326 T HA 0.457 4.822 4.350 0.025 0.000 0.327 326 T C -3.152 171.489 174.700 -0.098 0.000 1.360 326 T CA -2.158 59.872 62.100 -0.117 0.000 1.055 326 T CB 1.580 70.368 68.868 -0.135 0.000 1.261 326 T HN 0.058 nan 8.240 nan 0.000 0.485 327 P HA 0.209 nan 4.420 nan 0.000 0.267 327 P C 0.077 177.346 177.300 -0.053 0.000 1.205 327 P CA -0.052 63.011 63.100 -0.061 0.000 0.765 327 P CB 0.286 31.957 31.700 -0.048 0.000 0.828 328 T N -0.768 113.764 114.554 -0.037 0.000 2.754 328 T HA 0.118 4.483 4.350 0.025 0.000 0.286 328 T C 0.952 175.642 174.700 -0.016 0.000 0.997 328 T CA -0.394 61.690 62.100 -0.028 0.000 0.982 328 T CB 0.517 69.377 68.868 -0.014 0.000 1.027 328 T HN 0.236 nan 8.240 nan 0.000 0.529 329 D N 0.414 120.806 120.400 -0.013 0.000 2.117 329 D HA -0.129 4.526 4.640 0.025 0.000 0.197 329 D C 1.986 178.291 176.300 0.007 0.000 0.987 329 D CA 1.280 55.278 54.000 -0.004 0.000 0.829 329 D CB -0.473 40.324 40.800 -0.006 0.000 0.961 329 D HN 0.670 nan 8.370 nan 0.000 0.460 330 N N 1.193 119.898 118.700 0.009 0.000 2.104 330 N HA -0.188 4.567 4.740 0.025 0.000 0.190 330 N C 1.486 177.010 175.510 0.024 0.000 1.024 330 N CA 1.318 54.378 53.050 0.017 0.000 0.853 330 N CB -0.017 38.482 38.487 0.019 0.000 1.008 330 N HN 0.218 nan 8.380 nan 0.000 0.424 331 E N -0.506 119.708 120.200 0.023 0.000 2.150 331 E HA -0.081 4.284 4.350 0.025 0.000 0.193 331 E C 1.810 178.427 176.600 0.029 0.000 0.985 331 E CA 0.623 57.039 56.400 0.028 0.000 0.814 331 E CB -0.046 29.665 29.700 0.019 0.000 0.752 331 E HN 0.430 nan 8.360 nan 0.000 0.466 332 L N 0.824 122.062 121.223 0.025 0.000 2.291 332 L HA -0.095 4.260 4.340 0.025 0.000 0.214 332 L C 2.528 179.432 176.870 0.057 0.000 1.120 332 L CA 0.795 55.659 54.840 0.040 0.000 0.799 332 L CB -0.289 41.785 42.059 0.025 0.000 0.925 332 L HN 0.169 nan 8.230 nan 0.000 0.446 333 S N -0.897 114.829 115.700 0.042 0.000 2.447 333 S HA -0.131 4.354 4.470 0.025 0.000 0.233 333 S C 1.130 175.755 174.600 0.042 0.000 1.006 333 S CA 0.357 58.582 58.200 0.041 0.000 0.957 333 S CB -0.422 62.794 63.200 0.027 0.000 0.773 333 S HN 0.391 nan 8.310 nan 0.000 0.507 334 N N 1.125 119.851 118.700 0.043 0.000 2.469 334 N HA 0.293 5.048 4.740 0.025 0.000 0.239 334 N C 0.483 176.029 175.510 0.061 0.000 1.053 334 N CA -0.171 52.904 53.050 0.042 0.000 0.937 334 N CB 0.476 38.985 38.487 0.037 0.000 1.163 334 N HN 0.333 nan 8.380 nan 0.000 0.509 335 I N 2.173 122.777 120.570 0.056 0.000 2.286 335 I HA -0.156 4.029 4.170 0.025 0.000 0.245 335 I C 2.203 178.367 176.117 0.078 0.000 1.104 335 I CA 0.720 62.069 61.300 0.081 0.000 1.397 335 I CB 0.020 38.027 38.000 0.011 0.000 1.072 335 I HN 0.605 nan 8.210 nan 0.000 0.417 336 E N 1.026 121.251 120.200 0.042 0.000 2.118 336 E HA -0.262 4.103 4.350 0.025 0.000 0.195 336 E C 1.758 178.395 176.600 0.062 0.000 0.992 336 E CA 1.296 57.723 56.400 0.044 0.000 0.804 336 E CB 0.067 29.783 29.700 0.027 0.000 0.741 336 E HN 0.416 nan 8.360 nan 0.000 0.458 337 N N 0.870 119.606 118.700 0.060 0.000 2.309 337 N HA -0.080 4.675 4.740 0.025 0.000 0.182 337 N C 0.493 176.045 175.510 0.070 0.000 1.018 337 N CA 0.788 53.873 53.050 0.058 0.000 0.876 337 N CB -0.055 38.462 38.487 0.050 0.000 0.972 337 N HN 0.195 nan 8.380 nan 0.000 0.434 338 N N -0.081 118.678 118.700 0.098 0.000 2.380 338 N HA 0.080 4.835 4.740 0.025 0.000 0.255 338 N C -0.697 174.934 175.510 0.202 0.000 1.158 338 N CA 0.165 53.289 53.050 0.122 0.000 0.878 338 N CB 0.847 39.406 38.487 0.120 0.000 1.138 338 N HN -0.048 nan 8.380 nan 0.000 0.509 339 T N 1.192 115.859 114.554 0.188 0.000 2.791 339 T HA 0.243 4.608 4.350 0.025 0.000 0.288 339 T C -0.735 174.091 174.700 0.210 0.000 0.999 339 T CA -0.426 61.810 62.100 0.227 0.000 0.952 339 T CB 0.891 69.856 68.868 0.162 0.000 0.938 339 T HN 0.018 nan 8.240 nan 0.000 0.444 340 F N 3.327 123.295 119.950 0.030 0.000 2.411 340 F HA 0.657 5.199 4.527 0.025 0.000 0.350 340 F C 0.448 176.209 175.800 -0.065 0.000 1.114 340 F CA -1.406 56.575 58.000 -0.032 0.000 1.135 340 F CB 0.587 39.569 39.000 -0.031 0.000 1.120 340 F HN 0.564 nan 8.300 nan 0.000 0.495 341 G N 5.212 113.843 108.800 -0.281 0.000 2.470 341 G HA2 0.565 4.539 3.960 0.025 0.000 0.320 341 G HA3 0.565 4.539 3.960 0.025 0.000 0.320 341 G C -1.992 172.668 174.900 -0.401 0.000 1.245 341 G CA -0.648 44.265 45.100 -0.312 0.000 0.935 341 G HN 0.566 nan 8.290 nan 0.000 0.476 342 V N 2.807 122.468 119.914 -0.422 0.000 2.376 342 V HA 0.162 4.297 4.120 0.025 0.000 0.287 342 V C 0.616 176.619 176.094 -0.152 0.000 1.015 342 V CA -0.484 61.647 62.300 -0.281 0.000 0.834 342 V CB 1.410 32.989 31.823 -0.407 0.000 1.001 342 V HN 0.864 nan 8.190 nan 0.000 0.428 343 D N 4.639 124.956 120.400 -0.138 0.000 2.097 343 D HA -0.026 4.629 4.640 0.025 0.000 0.197 343 D C 0.346 176.677 176.300 0.052 0.000 0.984 343 D CA 1.497 55.341 54.000 -0.260 0.000 0.826 343 D CB 0.432 40.827 40.800 -0.675 0.000 0.973 343 D HN 0.632 nan 8.370 nan 0.000 0.460 344 W N -1.030 120.340 121.300 0.116 0.000 3.059 344 W HA 0.474 5.149 4.660 0.024 0.000 0.329 344 W C -1.579 175.109 176.519 0.282 0.000 1.246 344 W CA -1.107 56.315 57.345 0.127 0.000 1.190 344 W CB 0.180 29.565 29.460 -0.125 0.000 1.423 344 W HN -0.212 nan 8.180 nan 0.000 0.571 345 I N 3.366 124.382 120.570 0.744 0.000 2.478 345 I HA 0.488 4.673 4.170 0.025 0.000 0.287 345 I C -0.613 175.900 176.117 0.661 0.000 1.042 345 I CA -0.933 60.773 61.300 0.677 0.000 1.067 345 I CB 1.425 39.730 38.000 0.509 0.000 1.233 345 I HN 0.558 nan 8.210 nan 0.000 0.431 346 R N 6.903 127.763 120.500 0.600 0.000 2.670 346 R HA 0.793 5.148 4.340 0.025 0.000 0.289 346 R C -1.945 174.415 176.300 0.099 0.000 0.965 346 R CA -0.821 55.449 56.100 0.282 0.000 0.899 346 R CB 2.059 32.505 30.300 0.243 0.000 1.173 346 R HN 0.511 nan 8.270 nan 0.000 0.456 347 I N 2.692 123.116 120.570 -0.244 0.000 2.499 347 I HA 0.373 4.558 4.170 0.025 0.000 0.288 347 I C -1.276 174.601 176.117 -0.400 0.000 1.048 347 I CA -0.671 60.526 61.300 -0.172 0.000 1.062 347 I CB 1.769 39.670 38.000 -0.164 0.000 1.238 347 I HN 0.565 nan 8.210 nan 0.000 0.426 348 Y N 4.696 125.011 120.300 0.025 0.000 2.485 348 Y HA 0.617 5.181 4.550 0.025 0.000 0.345 348 Y C -0.084 175.987 175.900 0.284 0.000 0.998 348 Y CA -0.909 57.269 58.100 0.130 0.000 1.059 348 Y CB 1.979 40.528 38.460 0.148 0.000 1.234 348 Y HN 0.258 nan 8.280 nan 0.000 0.461 349 K N 3.396 124.048 120.400 0.419 0.000 2.316 349 K HA 0.426 4.761 4.320 0.025 0.000 0.251 349 K C -3.014 173.702 176.600 0.193 0.000 0.934 349 K CA -2.062 54.402 56.287 0.296 0.000 0.802 349 K CB 2.253 34.806 32.500 0.090 0.000 1.171 349 K HN 0.296 nan 8.250 nan 0.000 0.426 350 P HA 0.111 nan 4.420 nan 0.000 0.282 350 P C -0.506 176.665 177.300 -0.216 0.000 1.262 350 P CA -0.390 62.448 63.100 -0.437 0.000 0.773 350 P CB 0.911 32.261 31.700 -0.583 0.000 0.879 351 V N 0.086 119.879 119.914 -0.203 0.000 3.040 351 V HA 0.504 4.639 4.120 0.025 0.000 0.312 351 V C 0.002 176.015 176.094 -0.134 0.000 1.115 351 V CA -1.333 60.890 62.300 -0.128 0.000 0.998 351 V CB 1.822 33.600 31.823 -0.074 0.000 1.042 351 V HN 0.358 nan 8.190 nan 0.000 0.433 352 E N 1.712 121.853 120.200 -0.099 0.000 2.442 352 E HA 0.127 4.492 4.350 0.025 0.000 0.262 352 E C -0.123 176.431 176.600 -0.077 0.000 1.004 352 E CA 0.146 56.494 56.400 -0.086 0.000 0.928 352 E CB 0.747 30.407 29.700 -0.066 0.000 0.937 352 E HN 0.570 nan 8.360 nan 0.000 0.446 353 K N 0.000 120.355 120.400 -0.075 0.000 2.780 353 K HA 0.000 4.335 4.320 0.025 0.000 0.191 353 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 353 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543