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_D DATA FIRST_RESID 58 DATA SEQUENCE VDWKDIPVPA DAGPNMKWEF QEISDNFEYE APADNKGSEF LEKWDDFYHN DATA SEQUENCE AWAGPGLTEW KRDRSYVADG ELKMWATRKP GSDKINMGCI TSKTRVVYPV DATA SEQUENCE YIEARAKVMN STLASDVWLL SADDTQEIDI LEAYGADYSE SAGKDHSYFS DATA SEQUENCE KKVHISHHVF IRDPFQDYQP KDAGSWFEDG TVWNKEFHRF GVYWRDPWHL DATA SEQUENCE EYYIDGVLVR TVSGKDIIDP KHFTNTTDPG NTEIDTRTGL NKEMDIIINT DATA SEQUENCE EDQTWRSSPA SGLQSNTYTP TDNELSNIEN NTFGVDWIRI YKPVEKL 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 58 V HA 0.000 nan 4.120 nan 0.000 0.244 58 V C 0.000 176.150 176.094 0.094 0.000 1.182 58 V CA 0.000 62.341 62.300 0.068 0.000 1.235 58 V CB 0.000 31.854 31.823 0.051 0.000 1.184 59 D N 1.278 121.720 120.400 0.070 0.000 2.348 59 D HA 0.122 4.763 4.640 0.002 0.000 0.253 59 D C 1.349 177.700 176.300 0.085 0.000 1.161 59 D CA 0.297 54.360 54.000 0.105 0.000 0.876 59 D CB 0.613 41.446 40.800 0.054 0.000 1.160 59 D HN 0.479 nan 8.370 nan 0.000 0.459 60 W N 4.873 126.030 121.300 -0.238 0.000 2.321 60 W HA -0.192 4.469 4.660 0.001 0.000 0.306 60 W C 0.857 177.137 176.519 -0.398 0.000 1.217 60 W CA 0.849 57.883 57.345 -0.519 0.000 1.257 60 W CB -0.856 27.955 29.460 -1.082 0.000 1.145 60 W HN 0.400 nan 8.180 nan 0.000 0.509 61 K N 0.259 120.156 120.400 -0.839 0.000 2.148 61 K HA -0.133 4.188 4.320 0.002 0.000 0.204 61 K C 1.349 177.757 176.600 -0.321 0.000 1.050 61 K CA 1.689 57.508 56.287 -0.781 0.000 0.942 61 K CB -0.251 31.663 32.500 -0.977 0.000 0.724 61 K HN 0.029 nan 8.250 nan 0.000 0.446 62 D N 0.527 120.792 120.400 -0.226 0.000 2.349 62 D HA 0.041 4.682 4.640 0.002 0.000 0.215 62 D C 0.505 176.743 176.300 -0.104 0.000 1.016 62 D CA 0.322 54.242 54.000 -0.133 0.000 0.870 62 D CB 0.135 40.881 40.800 -0.091 0.000 0.917 62 D HN 0.145 nan 8.370 nan 0.000 0.524 63 I N 2.744 123.255 120.570 -0.099 0.000 2.587 63 I HA 0.023 4.194 4.170 0.002 0.000 0.284 63 I C -1.905 174.128 176.117 -0.140 0.000 1.134 63 I CA -1.461 59.802 61.300 -0.062 0.000 1.410 63 I CB 0.246 38.257 38.000 0.017 0.000 1.392 63 I HN -0.322 nan 8.210 nan 0.000 0.545 64 P HA -0.052 nan 4.420 nan 0.000 0.265 64 P C -0.555 176.526 177.300 -0.365 0.000 1.187 64 P CA -0.155 62.815 63.100 -0.216 0.000 0.766 64 P CB 0.470 32.084 31.700 -0.142 0.000 0.820 65 V N 4.500 124.054 119.914 -0.600 0.000 2.432 65 V HA 0.303 4.424 4.120 0.002 0.000 0.275 65 V C -1.532 174.032 176.094 -0.884 0.000 1.043 65 V CA -1.642 60.065 62.300 -0.988 0.000 0.925 65 V CB 1.073 31.861 31.823 -1.725 0.000 0.985 65 V HN 0.525 nan 8.190 nan 0.000 0.466 66 P HA 0.152 nan 4.420 nan 0.000 0.231 66 P C 0.552 177.371 177.300 -0.801 0.000 1.168 66 P CA 0.695 63.370 63.100 -0.708 0.000 0.779 66 P CB 0.266 31.584 31.700 -0.636 0.000 0.844 67 A N 0.605 122.710 122.820 -1.192 0.000 2.332 67 A HA 0.283 4.604 4.320 0.002 0.000 0.258 67 A C -0.211 177.311 177.584 -0.103 0.000 1.087 67 A CA -0.131 51.533 52.037 -0.622 0.000 0.802 67 A CB -0.163 18.334 19.000 -0.838 0.000 1.042 67 A HN -0.048 nan 8.150 nan 0.000 0.489 68 D N 0.669 121.122 120.400 0.088 0.000 2.392 68 D HA 0.549 5.190 4.640 0.002 0.000 0.228 68 D C 0.801 177.106 176.300 0.007 0.000 1.074 68 D CA 0.354 54.421 54.000 0.113 0.000 0.838 68 D CB 1.338 42.187 40.800 0.082 0.000 1.067 68 D HN 0.443 nan 8.370 nan 0.000 0.511 69 A N 2.927 125.571 122.820 -0.293 0.000 1.968 69 A HA 0.465 4.786 4.320 0.002 0.000 0.217 69 A C 1.247 178.659 177.584 -0.287 0.000 1.169 69 A CA 1.120 52.781 52.037 -0.627 0.000 0.638 69 A CB -0.612 17.607 19.000 -1.301 0.000 0.812 69 A HN 0.965 nan 8.150 nan 0.000 0.446 70 G N -2.483 106.198 108.800 -0.198 0.000 2.459 70 G HA2 0.086 4.047 3.960 0.002 0.000 0.685 70 G HA3 0.086 4.047 3.960 0.002 0.000 0.685 70 G C -1.932 172.895 174.900 -0.122 0.000 1.303 70 G CA -0.205 44.825 45.100 -0.116 0.000 0.907 70 G HN 0.032 nan 8.290 nan 0.000 0.632 71 P HA -0.092 nan 4.420 nan 0.000 0.221 71 P C 1.494 178.747 177.300 -0.078 0.000 1.150 71 P CA 1.513 64.571 63.100 -0.070 0.000 0.800 71 P CB -0.206 31.467 31.700 -0.045 0.000 0.787 72 N N -0.255 118.397 118.700 -0.080 0.000 2.091 72 N HA -0.156 4.585 4.740 0.002 0.000 0.193 72 N C 1.161 176.604 175.510 -0.111 0.000 1.021 72 N CA 1.367 54.367 53.050 -0.084 0.000 0.862 72 N CB -0.651 37.790 38.487 -0.077 0.000 1.018 72 N HN 0.214 nan 8.380 nan 0.000 0.429 73 M N -0.765 118.739 119.600 -0.160 0.000 2.775 73 M HA 0.454 4.935 4.480 0.002 0.000 0.296 73 M C -1.053 175.082 176.300 -0.276 0.000 1.248 73 M CA -0.896 54.271 55.300 -0.221 0.000 0.800 73 M CB 2.375 34.800 32.600 -0.291 0.000 1.765 73 M HN 0.076 nan 8.290 nan 0.000 0.472 74 K N -0.563 119.642 120.400 -0.325 0.000 2.556 74 K HA 0.533 4.854 4.320 0.002 0.000 0.274 74 K C -2.325 174.087 176.600 -0.313 0.000 0.966 74 K CA -0.751 55.354 56.287 -0.304 0.000 0.865 74 K CB 1.157 33.583 32.500 -0.123 0.000 1.444 74 K HN 0.606 nan 8.250 nan 0.000 0.433 75 W N 1.903 123.169 121.300 -0.056 0.000 2.335 75 W HA 0.262 4.922 4.660 0.001 0.000 0.306 75 W C -0.074 176.531 176.519 0.144 0.000 1.216 75 W CA -0.102 57.246 57.345 0.004 0.000 1.237 75 W CB 1.215 30.580 29.460 -0.158 0.000 1.243 75 W HN 0.587 nan 8.180 nan 0.000 0.493 76 E N 4.754 125.201 120.200 0.412 0.000 2.109 76 E HA 0.147 4.498 4.350 0.002 0.000 0.278 76 E C -0.854 175.896 176.600 0.250 0.000 0.954 76 E CA -1.029 55.538 56.400 0.278 0.000 0.779 76 E CB 0.589 30.361 29.700 0.120 0.000 1.093 76 E HN 0.363 nan 8.360 nan 0.000 0.401 77 F N 4.229 124.166 119.950 -0.023 0.000 2.608 77 F HA -0.027 4.501 4.527 0.002 0.000 0.380 77 F C -0.084 175.526 175.800 -0.316 0.000 1.083 77 F CA 0.370 58.079 58.000 -0.485 0.000 1.266 77 F CB 0.554 39.290 39.000 -0.439 0.000 1.076 77 F HN 0.413 nan 8.300 nan 0.000 0.574 78 Q N 5.550 124.739 119.800 -1.018 0.000 2.271 78 Q HA 0.125 4.466 4.340 0.002 0.000 0.258 78 Q C 0.818 176.262 176.000 -0.926 0.000 0.936 78 Q CA -0.508 54.883 55.803 -0.687 0.000 0.909 78 Q CB 1.559 30.026 28.738 -0.452 0.000 1.253 78 Q HN 0.684 nan 8.270 nan 0.000 0.440 79 E N 1.718 121.667 120.200 -0.418 0.000 2.338 79 E HA -0.097 4.254 4.350 0.002 0.000 0.197 79 E C 1.575 178.048 176.600 -0.211 0.000 1.007 79 E CA 0.474 56.754 56.400 -0.200 0.000 0.849 79 E CB -0.020 29.652 29.700 -0.047 0.000 0.774 79 E HN 0.668 nan 8.360 nan 0.000 0.506 80 I N -1.353 119.045 120.570 -0.286 0.000 2.916 80 I HA -0.047 4.124 4.170 0.002 0.000 0.267 80 I C 0.818 176.791 176.117 -0.240 0.000 1.263 80 I CA -0.021 61.110 61.300 -0.283 0.000 1.471 80 I CB -0.235 37.585 38.000 -0.300 0.000 1.089 80 I HN -0.273 nan 8.210 nan 0.000 0.468 81 S N 1.555 117.096 115.700 -0.264 0.000 2.560 81 S HA 0.058 4.529 4.470 0.002 0.000 0.276 81 S C 0.024 174.763 174.600 0.231 0.000 1.350 81 S CA 0.174 58.357 58.200 -0.028 0.000 1.024 81 S CB 0.418 63.444 63.200 -0.290 0.000 0.864 81 S HN 0.457 nan 8.310 nan 0.000 0.536 82 D N -0.118 120.470 120.400 0.314 0.000 2.966 82 D HA 0.188 4.829 4.640 0.002 0.000 0.222 82 D C -0.327 175.709 176.300 -0.439 0.000 1.292 82 D CA -0.583 53.376 54.000 -0.069 0.000 0.907 82 D CB 0.839 41.458 40.800 -0.303 0.000 1.621 82 D HN 0.653 nan 8.370 nan 0.000 0.557 83 N N 2.626 120.907 118.700 -0.698 0.000 2.214 83 N HA 0.087 4.828 4.740 0.002 0.000 0.214 83 N C -0.217 175.101 175.510 -0.319 0.000 1.132 83 N CA -0.386 52.210 53.050 -0.757 0.000 0.856 83 N CB -0.046 37.447 38.487 -1.657 0.000 1.020 83 N HN 0.175 nan 8.380 nan 0.000 0.509 84 F N 0.358 120.199 119.950 -0.182 0.000 3.090 84 F HA -0.187 4.340 4.527 0.001 0.000 0.282 84 F C 0.261 175.751 175.800 -0.517 0.000 0.923 84 F CA 0.350 58.067 58.000 -0.473 0.000 0.977 84 F CB -1.828 36.953 39.000 -0.365 0.000 0.954 84 F HN 0.343 nan 8.300 nan 0.000 0.695 85 E N 0.347 120.434 120.200 -0.188 0.000 2.311 85 E HA 0.119 4.470 4.350 0.002 0.000 0.198 85 E C 0.076 176.706 176.600 0.051 0.000 1.115 85 E CA 0.195 56.553 56.400 -0.072 0.000 1.140 85 E CB -0.206 29.477 29.700 -0.030 0.000 1.204 85 E HN 0.639 nan 8.360 nan 0.000 0.446 86 Y N -2.164 118.196 120.300 0.100 0.000 2.693 86 Y HA 0.637 5.188 4.550 0.001 0.000 0.331 86 Y C 0.125 176.094 175.900 0.115 0.000 1.092 86 Y CA -1.491 56.672 58.100 0.106 0.000 1.131 86 Y CB 0.716 39.254 38.460 0.130 0.000 1.318 86 Y HN -0.325 nan 8.280 nan 0.000 0.510 87 E N 0.729 121.123 120.200 0.324 0.000 2.166 87 E HA 0.632 4.983 4.350 0.002 0.000 0.275 87 E C -1.245 175.549 176.600 0.324 0.000 0.941 87 E CA -0.755 55.778 56.400 0.222 0.000 0.784 87 E CB 1.827 31.617 29.700 0.150 0.000 1.115 87 E HN 0.794 nan 8.360 nan 0.000 0.399 88 A N 4.522 127.490 122.820 0.248 0.000 2.745 88 A HA 0.472 4.793 4.320 0.002 0.000 0.301 88 A C -2.600 175.056 177.584 0.120 0.000 1.188 88 A CA -1.489 50.672 52.037 0.206 0.000 0.746 88 A CB 0.662 19.813 19.000 0.252 0.000 1.207 88 A HN 0.240 nan 8.150 nan 0.000 0.432 89 P HA 0.163 nan 4.420 nan 0.000 0.266 89 P C 1.250 178.579 177.300 0.048 0.000 1.195 89 P CA 0.686 63.825 63.100 0.064 0.000 0.768 89 P CB 0.984 32.708 31.700 0.039 0.000 0.838 90 A N 3.457 126.312 122.820 0.058 0.000 1.892 90 A HA -0.229 4.092 4.320 0.002 0.000 0.218 90 A C 1.674 179.291 177.584 0.055 0.000 1.188 90 A CA 1.912 54.012 52.037 0.105 0.000 0.631 90 A CB -1.085 18.023 19.000 0.180 0.000 0.822 90 A HN 0.544 nan 8.150 nan 0.000 0.447 91 D N -1.316 119.110 120.400 0.045 0.000 2.348 91 D HA -0.000 4.641 4.640 0.002 0.000 0.211 91 D C 0.216 176.535 176.300 0.030 0.000 0.998 91 D CA 0.366 54.389 54.000 0.037 0.000 0.873 91 D CB 0.003 40.824 40.800 0.034 0.000 0.925 91 D HN 0.542 nan 8.370 nan 0.000 0.524 92 N N 0.913 119.629 118.700 0.026 0.000 2.685 92 N HA 0.010 4.751 4.740 0.002 0.000 0.252 92 N C 0.775 176.305 175.510 0.034 0.000 1.261 92 N CA -0.298 52.772 53.050 0.033 0.000 0.768 92 N CB 0.737 39.246 38.487 0.037 0.000 1.304 92 N HN -0.263 nan 8.380 nan 0.000 0.536 93 K N 1.319 121.728 120.400 0.014 0.000 2.097 93 K HA 0.047 4.368 4.320 0.002 0.000 0.205 93 K C 1.117 177.785 176.600 0.113 0.000 1.050 93 K CA 1.221 57.490 56.287 -0.029 0.000 0.938 93 K CB -0.234 32.138 32.500 -0.214 0.000 0.718 93 K HN 0.771 nan 8.250 nan 0.000 0.442 94 G N 0.149 109.027 108.800 0.131 0.000 2.712 94 G HA2 -0.264 3.697 3.960 0.002 0.000 0.683 94 G HA3 -0.264 3.697 3.960 0.002 0.000 0.683 94 G C 0.595 175.585 174.900 0.151 0.000 1.320 94 G CA 0.163 45.340 45.100 0.129 0.000 0.847 94 G HN 0.181 nan 8.290 nan 0.000 0.553 95 S N -1.019 114.733 115.700 0.087 0.000 2.436 95 S HA 0.047 4.517 4.470 0.002 0.000 0.228 95 S C 1.724 176.329 174.600 0.007 0.000 1.014 95 S CA 1.715 59.949 58.200 0.056 0.000 0.950 95 S CB 0.019 63.236 63.200 0.028 0.000 0.784 95 S HN 0.742 nan 8.310 nan 0.000 0.504 96 E N 0.171 120.329 120.200 -0.069 0.000 2.047 96 E HA -0.062 4.288 4.350 0.002 0.000 0.191 96 E C 1.700 178.125 176.600 -0.293 0.000 0.987 96 E CA 1.231 57.460 56.400 -0.286 0.000 0.799 96 E CB -0.249 29.113 29.700 -0.564 0.000 0.752 96 E HN 0.654 nan 8.360 nan 0.000 0.449 97 F N 1.049 120.868 119.950 -0.218 0.000 2.102 97 F HA -0.165 4.363 4.527 0.001 0.000 0.298 97 F C 1.814 177.755 175.800 0.234 0.000 1.105 97 F CA 1.312 59.435 58.000 0.205 0.000 1.239 97 F CB -0.029 39.201 39.000 0.384 0.000 0.991 97 F HN -0.050 nan 8.300 nan 0.000 0.474 98 L N 0.418 121.829 121.223 0.313 0.000 2.478 98 L HA -0.098 4.243 4.340 0.002 0.000 0.223 98 L C 2.202 179.084 176.870 0.020 0.000 1.140 98 L CA 1.055 56.022 54.840 0.213 0.000 0.842 98 L CB -0.757 41.451 42.059 0.248 0.000 0.953 98 L HN 0.318 nan 8.230 nan 0.000 0.452 99 E N 0.286 120.459 120.200 -0.044 0.000 2.152 99 E HA -0.195 4.155 4.350 0.002 0.000 0.192 99 E C 1.771 178.248 176.600 -0.205 0.000 0.983 99 E CA 0.980 57.318 56.400 -0.104 0.000 0.818 99 E CB -0.017 29.621 29.700 -0.103 0.000 0.758 99 E HN 0.376 nan 8.360 nan 0.000 0.467 100 K N -0.973 119.235 120.400 -0.319 0.000 2.365 100 K HA 0.165 4.486 4.320 0.002 0.000 0.195 100 K C -0.549 175.509 176.600 -0.903 0.000 1.079 100 K CA 0.168 56.060 56.287 -0.659 0.000 0.979 100 K CB 0.511 32.519 32.500 -0.819 0.000 0.929 100 K HN 0.049 nan 8.250 nan 0.000 0.523 101 W N 0.714 121.793 121.300 -0.369 0.000 3.022 101 W HA 0.259 4.920 4.660 0.001 0.000 0.335 101 W C -0.974 175.418 176.519 -0.211 0.000 1.133 101 W CA -0.952 56.131 57.345 -0.436 0.000 1.219 101 W CB 1.214 30.076 29.460 -0.997 0.000 1.409 101 W HN -0.197 nan 8.180 nan 0.000 0.507 102 D N 1.653 122.202 120.400 0.249 0.000 2.193 102 D HA 0.112 4.753 4.640 0.002 0.000 0.244 102 D C 0.210 176.782 176.300 0.452 0.000 1.064 102 D CA -0.344 53.854 54.000 0.329 0.000 0.845 102 D CB 1.136 42.066 40.800 0.217 0.000 1.148 102 D HN 0.405 nan 8.370 nan 0.000 0.464 103 D N 3.228 123.952 120.400 0.540 0.000 2.870 103 D HA 0.102 4.743 4.640 0.002 0.000 0.241 103 D C -0.408 176.117 176.300 0.374 0.000 1.234 103 D CA -0.307 53.963 54.000 0.450 0.000 0.844 103 D CB -0.758 40.225 40.800 0.305 0.000 1.051 103 D HN 0.104 nan 8.370 nan 0.000 0.469 104 F N -0.192 119.840 119.950 0.136 0.000 2.726 104 F HA 0.395 4.922 4.527 0.001 0.000 0.324 104 F C -0.610 175.202 175.800 0.021 0.000 1.140 104 F CA -1.779 56.268 58.000 0.078 0.000 0.964 104 F CB 0.885 39.966 39.000 0.134 0.000 1.399 104 F HN -0.122 nan 8.300 nan 0.000 0.491 105 Y N 1.666 121.580 120.300 -0.643 0.000 2.321 105 Y HA 0.061 4.612 4.550 0.001 0.000 0.353 105 Y C 1.759 177.750 175.900 0.153 0.000 1.276 105 Y CA 0.505 58.365 58.100 -0.399 0.000 1.545 105 Y CB 0.303 38.451 38.460 -0.520 0.000 1.377 105 Y HN 0.568 nan 8.280 nan 0.000 0.650 106 H N 1.027 119.658 119.070 -0.730 0.000 2.547 106 H HA 0.161 4.718 4.556 0.001 0.000 0.266 106 H C -0.669 174.551 175.328 -0.180 0.000 0.988 106 H CA 0.515 56.324 56.048 -0.399 0.000 1.147 106 H CB -0.923 28.570 29.762 -0.447 0.000 1.365 106 H HN 0.629 nan 8.280 nan 0.000 0.589 107 N N -1.568 117.231 118.700 0.166 0.000 3.157 107 N HA 0.405 5.146 4.740 0.002 0.000 0.291 107 N C 0.122 176.012 175.510 0.633 0.000 1.515 107 N CA -0.381 52.845 53.050 0.294 0.000 0.807 107 N CB 0.959 39.553 38.487 0.179 0.000 1.672 107 N HN 0.006 nan 8.380 nan 0.000 0.592 108 A N -0.796 122.313 122.820 0.482 0.000 2.235 108 A HA 0.012 4.333 4.320 0.002 0.000 0.208 108 A C 0.122 178.124 177.584 0.696 0.000 1.172 108 A CA -0.189 52.135 52.037 0.478 0.000 0.786 108 A CB -0.874 18.245 19.000 0.199 0.000 0.804 108 A HN 0.605 nan 8.150 nan 0.000 0.479 109 W N 0.277 121.903 121.300 0.543 0.000 2.409 109 W HA 0.161 4.822 4.660 0.002 0.000 0.338 109 W C 0.995 177.807 176.519 0.487 0.000 1.273 109 W CA 0.026 57.619 57.345 0.414 0.000 1.299 109 W CB 0.522 30.196 29.460 0.357 0.000 1.192 109 W HN 0.198 nan 8.180 nan 0.000 0.565 110 A N 4.948 127.672 122.820 -0.161 0.000 2.218 110 A HA 0.510 4.831 4.320 0.002 0.000 0.209 110 A C 1.003 177.891 177.584 -1.159 0.000 1.168 110 A CA 0.941 52.829 52.037 -0.249 0.000 0.804 110 A CB -0.869 18.036 19.000 -0.159 0.000 0.834 110 A HN 1.640 nan 8.150 nan 0.000 0.482 111 G N -1.212 106.211 108.800 -2.295 0.000 2.440 111 G HA2 0.143 4.104 3.960 0.002 0.000 0.684 111 G HA3 0.143 4.104 3.960 0.002 0.000 0.684 111 G C -3.431 170.260 174.900 -2.014 0.000 1.309 111 G CA -0.440 42.854 45.100 -3.009 0.000 0.931 111 G HN 0.181 nan 8.290 nan 0.000 0.612 112 P HA 0.540 nan 4.420 nan 0.000 0.279 112 P C 1.354 178.449 177.300 -0.342 0.000 1.276 112 P CA 1.332 64.208 63.100 -0.373 0.000 0.801 112 P CB 0.799 32.460 31.700 -0.065 0.000 1.127 113 G N 0.400 109.107 108.800 -0.155 0.000 2.672 113 G HA2 -0.325 3.636 3.960 0.002 0.000 0.324 113 G HA3 -0.325 3.636 3.960 0.002 0.000 0.324 113 G C 0.820 175.603 174.900 -0.195 0.000 1.286 113 G CA 0.648 45.662 45.100 -0.144 0.000 1.004 113 G HN 0.519 nan 8.290 nan 0.000 0.548 114 L N 1.966 123.070 121.223 -0.199 0.000 2.591 114 L HA 0.183 4.524 4.340 0.002 0.000 0.228 114 L C 1.323 178.030 176.870 -0.272 0.000 1.133 114 L CA 0.389 55.109 54.840 -0.199 0.000 0.880 114 L CB -0.463 41.502 42.059 -0.155 0.000 1.033 114 L HN 0.421 nan 8.230 nan 0.000 0.450 115 T N 0.822 115.139 114.554 -0.394 0.000 2.928 115 T HA 0.022 4.373 4.350 0.002 0.000 0.305 115 T C 0.257 174.609 174.700 -0.580 0.000 1.035 115 T CA 0.258 62.020 62.100 -0.563 0.000 1.145 115 T CB 0.848 69.168 68.868 -0.912 0.000 0.963 115 T HN 0.170 nan 8.240 nan 0.000 0.545 116 E N 2.610 122.539 120.200 -0.452 0.000 2.580 116 E HA 0.163 4.514 4.350 0.002 0.000 0.248 116 E C -0.694 175.806 176.600 -0.167 0.000 1.018 116 E CA -0.698 55.511 56.400 -0.317 0.000 0.775 116 E CB 0.549 30.146 29.700 -0.172 0.000 1.378 116 E HN 0.526 nan 8.360 nan 0.000 0.401 117 W N 2.682 123.882 121.300 -0.166 0.000 2.170 117 W HA 0.245 4.905 4.660 0.002 0.000 0.342 117 W C 0.322 176.917 176.519 0.127 0.000 1.294 117 W CA -0.111 57.137 57.345 -0.163 0.000 1.246 117 W CB 0.745 29.883 29.460 -0.536 0.000 1.156 117 W HN 0.348 nan 8.180 nan 0.000 0.572 118 K N 0.793 121.399 120.400 0.343 0.000 2.501 118 K HA 0.278 4.599 4.320 0.002 0.000 0.252 118 K C 0.926 177.682 176.600 0.260 0.000 0.934 118 K CA -0.650 55.813 56.287 0.293 0.000 0.797 118 K CB 1.689 34.234 32.500 0.075 0.000 1.270 118 K HN 0.220 nan 8.250 nan 0.000 0.431 119 R N 0.503 121.178 120.500 0.291 0.000 2.096 119 R HA -0.128 4.212 4.340 0.002 0.000 0.235 119 R C 0.418 176.783 176.300 0.108 0.000 1.127 119 R CA 1.883 58.116 56.100 0.222 0.000 0.968 119 R CB -0.038 30.365 30.300 0.173 0.000 0.861 119 R HN 0.649 nan 8.270 nan 0.000 0.440 120 D N -0.301 120.136 120.400 0.062 0.000 2.325 120 D HA -0.043 4.598 4.640 0.002 0.000 0.234 120 D C 0.952 177.220 176.300 -0.055 0.000 1.122 120 D CA 0.147 54.170 54.000 0.039 0.000 0.850 120 D CB 0.199 41.021 40.800 0.038 0.000 0.921 120 D HN -0.097 nan 8.370 nan 0.000 0.513 121 R N 0.173 120.598 120.500 -0.125 0.000 2.432 121 R HA 0.196 4.537 4.340 0.002 0.000 0.260 121 R C 0.078 176.401 176.300 0.037 0.000 0.935 121 R CA 0.015 55.873 56.100 -0.402 0.000 1.080 121 R CB 0.385 30.408 30.300 -0.462 0.000 1.155 121 R HN 0.318 nan 8.270 nan 0.000 0.531 122 S N -0.131 115.674 115.700 0.175 0.000 2.568 122 S HA 0.757 5.228 4.470 0.002 0.000 0.302 122 S C -0.658 174.132 174.600 0.316 0.000 1.082 122 S CA -0.669 57.665 58.200 0.223 0.000 1.009 122 S CB 1.983 65.221 63.200 0.063 0.000 1.069 122 S HN 0.228 nan 8.310 nan 0.000 0.500 123 Y N -1.288 119.006 120.300 -0.009 0.000 2.779 123 Y HA 0.753 5.304 4.550 0.001 0.000 0.340 123 Y C -1.657 174.168 175.900 -0.126 0.000 1.252 123 Y CA -1.352 56.699 58.100 -0.082 0.000 1.072 123 Y CB 0.748 39.204 38.460 -0.006 0.000 1.343 123 Y HN 1.007 nan 8.280 nan 0.000 0.450 124 V N 0.820 120.656 119.914 -0.130 0.000 2.638 124 V HA 1.044 5.165 4.120 0.002 0.000 0.306 124 V C -1.195 174.830 176.094 -0.115 0.000 1.052 124 V CA -0.016 62.116 62.300 -0.280 0.000 0.885 124 V CB 0.733 32.411 31.823 -0.242 0.000 0.999 124 V HN 1.959 nan 8.190 nan 0.000 0.424 125 A N 3.668 126.371 122.820 -0.195 0.000 2.604 125 A HA 0.756 5.077 4.320 0.002 0.000 0.295 125 A C -0.321 177.207 177.584 -0.093 0.000 1.067 125 A CA 0.134 52.142 52.037 -0.049 0.000 0.683 125 A CB 1.333 20.405 19.000 0.119 0.000 1.281 125 A HN 1.383 nan 8.150 nan 0.000 0.407 126 D N 0.308 120.677 120.400 -0.051 0.000 2.837 126 D HA -0.170 4.471 4.640 0.002 0.000 0.230 126 D C 1.043 177.289 176.300 -0.089 0.000 1.152 126 D CA 2.918 56.885 54.000 -0.055 0.000 0.736 126 D CB -1.442 39.333 40.800 -0.042 0.000 1.084 126 D HN 2.326 nan 8.370 nan 0.000 0.429 127 G N -0.374 108.363 108.800 -0.104 0.000 2.143 127 G HA2 -0.309 3.652 3.960 0.002 0.000 0.249 127 G HA3 -0.309 3.652 3.960 0.002 0.000 0.249 127 G C -0.056 174.767 174.900 -0.129 0.000 0.981 127 G CA 0.597 45.629 45.100 -0.114 0.000 0.665 127 G HN 0.511 nan 8.290 nan 0.000 0.528 128 E N -0.947 119.142 120.200 -0.185 0.000 2.314 128 E HA 0.526 4.877 4.350 0.002 0.000 0.272 128 E C -0.616 175.692 176.600 -0.487 0.000 0.884 128 E CA -1.215 55.026 56.400 -0.265 0.000 0.753 128 E CB 2.241 31.806 29.700 -0.225 0.000 1.213 128 E HN 0.198 nan 8.360 nan 0.000 0.432 129 L N 2.628 123.345 121.223 -0.844 0.000 2.410 129 L HA 0.224 4.565 4.340 0.002 0.000 0.273 129 L C -0.860 175.587 176.870 -0.706 0.000 1.144 129 L CA 0.765 54.979 54.840 -1.043 0.000 0.863 129 L CB -0.071 40.976 42.059 -1.686 0.000 1.140 129 L HN 0.408 nan 8.230 nan 0.000 0.463 130 K N 5.848 125.833 120.400 -0.691 0.000 2.385 130 K HA 0.700 5.020 4.320 0.002 0.000 0.248 130 K C -1.244 175.209 176.600 -0.246 0.000 0.955 130 K CA -0.772 55.182 56.287 -0.554 0.000 0.816 130 K CB 2.331 34.310 32.500 -0.868 0.000 1.250 130 K HN 0.649 nan 8.250 nan 0.000 0.434 131 M N 2.834 122.482 119.600 0.080 0.000 2.274 131 M HA 0.322 4.803 4.480 0.002 0.000 0.272 131 M C -2.200 174.363 176.300 0.439 0.000 1.053 131 M CA -0.497 54.971 55.300 0.279 0.000 0.978 131 M CB 1.427 34.128 32.600 0.168 0.000 1.836 131 M HN 0.839 nan 8.290 nan 0.000 0.484 132 W N 3.739 125.119 121.300 0.133 0.000 2.992 132 W HA 0.949 5.610 4.660 0.002 0.000 0.342 132 W C -1.982 174.584 176.519 0.079 0.000 1.176 132 W CA -0.821 56.588 57.345 0.107 0.000 1.118 132 W CB 1.141 30.669 29.460 0.114 0.000 1.457 132 W HN 0.731 nan 8.180 nan 0.000 0.573 133 A N 2.185 125.029 122.820 0.039 0.000 2.331 133 A HA 0.846 5.166 4.320 0.002 0.000 0.320 133 A C -0.579 176.956 177.584 -0.082 0.000 1.138 133 A CA -0.382 51.595 52.037 -0.100 0.000 0.790 133 A CB 1.139 20.127 19.000 -0.019 0.000 1.206 133 A HN 0.910 nan 8.150 nan 0.000 0.470 134 T N -0.464 113.993 114.554 -0.161 0.000 2.909 134 T HA 0.641 4.992 4.350 0.002 0.000 0.299 134 T C -0.310 174.344 174.700 -0.077 0.000 1.073 134 T CA -0.838 61.218 62.100 -0.072 0.000 0.999 134 T CB 1.241 70.071 68.868 -0.063 0.000 1.098 134 T HN 0.724 nan 8.240 nan 0.000 0.477 135 R N 1.535 122.010 120.500 -0.042 0.000 2.522 135 R HA 0.168 4.509 4.340 0.002 0.000 0.284 135 R C 0.392 176.660 176.300 -0.053 0.000 1.032 135 R CA -0.181 55.890 56.100 -0.048 0.000 1.049 135 R CB 0.355 30.637 30.300 -0.030 0.000 0.956 135 R HN 0.699 nan 8.270 nan 0.000 0.422 136 K N 6.648 127.010 120.400 -0.064 0.000 2.447 136 K HA 0.085 4.406 4.320 0.002 0.000 0.281 136 K C -2.017 174.559 176.600 -0.041 0.000 1.031 136 K CA -1.428 54.824 56.287 -0.057 0.000 1.019 136 K CB 0.537 32.998 32.500 -0.066 0.000 0.918 136 K HN 0.402 nan 8.250 nan 0.000 0.476 137 P HA -0.010 nan 4.420 nan 0.000 0.264 137 P C 0.152 177.438 177.300 -0.023 0.000 1.193 137 P CA 0.572 63.659 63.100 -0.022 0.000 0.763 137 P CB 0.508 32.199 31.700 -0.015 0.000 0.810 138 G N 0.945 109.732 108.800 -0.021 0.000 2.198 138 G HA2 -0.148 3.813 3.960 0.002 0.000 0.257 138 G HA3 -0.148 3.813 3.960 0.002 0.000 0.257 138 G C 0.055 174.939 174.900 -0.027 0.000 1.042 138 G CA 0.356 45.443 45.100 -0.021 0.000 0.791 138 G HN 0.885 nan 8.290 nan 0.000 0.502 139 S N -1.855 113.825 115.700 -0.032 0.000 2.587 139 S HA 0.553 5.024 4.470 0.002 0.000 0.269 139 S C -0.005 174.567 174.600 -0.046 0.000 1.154 139 S CA 0.216 58.391 58.200 -0.041 0.000 0.824 139 S CB 1.109 64.281 63.200 -0.047 0.000 1.118 139 S HN -0.029 nan 8.310 nan 0.000 0.462 140 D N 1.358 121.726 120.400 -0.053 0.000 2.348 140 D HA 0.172 4.813 4.640 0.002 0.000 0.211 140 D C 0.166 176.420 176.300 -0.077 0.000 0.998 140 D CA 0.565 54.529 54.000 -0.060 0.000 0.873 140 D CB 0.184 40.947 40.800 -0.061 0.000 0.925 140 D HN 0.382 nan 8.370 nan 0.000 0.524 141 K N 0.572 120.921 120.400 -0.085 0.000 2.319 141 K HA 0.292 4.613 4.320 0.002 0.000 0.265 141 K C 0.265 176.799 176.600 -0.110 0.000 1.000 141 K CA 0.050 56.270 56.287 -0.112 0.000 0.943 141 K CB 1.300 33.727 32.500 -0.121 0.000 0.950 141 K HN -0.064 nan 8.250 nan 0.000 0.485 142 I N 2.361 122.849 120.570 -0.137 0.000 2.382 142 I HA 0.126 4.297 4.170 0.002 0.000 0.286 142 I C -0.408 175.617 176.117 -0.154 0.000 1.002 142 I CA -0.704 60.518 61.300 -0.130 0.000 1.135 142 I CB 1.533 39.460 38.000 -0.122 0.000 1.288 142 I HN 0.550 nan 8.210 nan 0.000 0.448 143 N N 7.240 125.855 118.700 -0.141 0.000 2.492 143 N HA 0.473 5.214 4.740 0.002 0.000 0.262 143 N C -0.651 174.755 175.510 -0.173 0.000 1.202 143 N CA 0.280 53.241 53.050 -0.149 0.000 0.926 143 N CB 0.793 39.185 38.487 -0.158 0.000 1.078 143 N HN 0.481 nan 8.380 nan 0.000 0.454 144 M N 0.166 119.704 119.600 -0.103 0.000 2.644 144 M HA 0.398 4.879 4.480 0.002 0.000 0.273 144 M C -0.398 175.956 176.300 0.090 0.000 1.253 144 M CA -0.796 54.486 55.300 -0.030 0.000 0.852 144 M CB 2.232 34.862 32.600 0.051 0.000 1.708 144 M HN 0.560 nan 8.290 nan 0.000 0.471 145 G N 0.108 108.956 108.800 0.080 0.000 2.425 145 G HA2 0.586 4.547 3.960 0.002 0.000 0.302 145 G HA3 0.586 4.547 3.960 0.002 0.000 0.302 145 G C -1.632 173.248 174.900 -0.033 0.000 1.159 145 G CA -0.273 44.859 45.100 0.055 0.000 0.865 145 G HN 0.794 nan 8.290 nan 0.000 0.515 146 C N 2.667 121.834 119.300 -0.221 0.000 2.871 146 C HA 0.661 5.122 4.460 0.002 0.000 0.378 146 C C -0.564 174.292 174.990 -0.223 0.000 1.052 146 C CA -0.919 57.819 59.018 -0.467 0.000 1.250 146 C CB -0.180 26.725 27.740 -1.392 0.000 1.689 146 C HN 0.866 nan 8.230 nan 0.000 0.506 147 I N 3.504 124.004 120.570 -0.117 0.000 2.785 147 I HA 0.926 5.097 4.170 0.002 0.000 0.302 147 I C -0.485 175.662 176.117 0.050 0.000 1.069 147 I CA -0.077 61.252 61.300 0.047 0.000 1.045 147 I CB 2.497 40.566 38.000 0.116 0.000 1.236 147 I HN 0.689 nan 8.210 nan 0.000 0.429 148 T N 1.593 116.255 114.554 0.180 0.000 2.909 148 T HA 0.552 4.903 4.350 0.002 0.000 0.299 148 T C -0.121 174.758 174.700 0.299 0.000 1.073 148 T CA -0.272 61.931 62.100 0.173 0.000 0.999 148 T CB 1.540 70.377 68.868 -0.051 0.000 1.098 148 T HN 1.000 nan 8.240 nan 0.000 0.477 149 S N 2.571 118.382 115.700 0.185 0.000 2.572 149 S HA 0.298 4.769 4.470 0.002 0.000 0.279 149 S C 0.881 175.383 174.600 -0.164 0.000 1.341 149 S CA -0.588 57.489 58.200 -0.205 0.000 1.043 149 S CB 0.816 63.809 63.200 -0.345 0.000 0.887 149 S HN 0.862 nan 8.310 nan 0.000 0.516 150 K N 0.519 120.763 120.400 -0.261 0.000 2.365 150 K HA 0.120 4.441 4.320 0.002 0.000 0.197 150 K C 0.068 176.576 176.600 -0.153 0.000 1.042 150 K CA 0.554 56.744 56.287 -0.162 0.000 0.987 150 K CB 0.189 32.592 32.500 -0.161 0.000 0.779 150 K HN 0.647 nan 8.250 nan 0.000 0.484 151 T N 0.828 115.261 114.554 -0.202 0.000 2.888 151 T HA 0.374 4.725 4.350 0.002 0.000 0.284 151 T C -0.374 174.252 174.700 -0.123 0.000 1.017 151 T CA -0.783 61.224 62.100 -0.155 0.000 1.022 151 T CB 1.736 70.493 68.868 -0.185 0.000 1.013 151 T HN -0.000 nan 8.240 nan 0.000 0.465 152 R N 0.970 121.426 120.500 -0.073 0.000 2.573 152 R HA 0.737 5.078 4.340 0.002 0.000 0.272 152 R C -0.267 176.022 176.300 -0.019 0.000 1.009 152 R CA -0.776 55.309 56.100 -0.026 0.000 1.059 152 R CB 1.233 31.536 30.300 0.005 0.000 1.112 152 R HN 0.508 nan 8.270 nan 0.000 0.517 153 V N -1.615 118.327 119.914 0.048 0.000 2.919 153 V HA 0.827 4.948 4.120 0.002 0.000 0.316 153 V C -0.410 175.734 176.094 0.082 0.000 1.077 153 V CA -0.783 61.551 62.300 0.057 0.000 0.977 153 V CB 1.930 33.831 31.823 0.130 0.000 1.039 153 V HN 0.485 nan 8.190 nan 0.000 0.441 154 V N 2.479 122.302 119.914 -0.151 0.000 3.120 154 V HA 0.538 4.659 4.120 0.002 0.000 0.303 154 V C -0.878 174.668 176.094 -0.913 0.000 1.238 154 V CA -0.830 61.123 62.300 -0.579 0.000 1.008 154 V CB 2.337 33.900 31.823 -0.434 0.000 1.064 154 V HN 1.306 nan 8.190 nan 0.000 0.434 155 Y N 4.958 124.292 120.300 -1.609 0.000 2.757 155 Y HA 0.526 5.077 4.550 0.002 0.000 0.344 155 Y C -2.315 173.294 175.900 -0.484 0.000 1.263 155 Y CA -1.775 55.654 58.100 -1.118 0.000 1.493 155 Y CB -0.542 37.138 38.460 -1.301 0.000 1.342 155 Y HN 0.453 nan 8.280 nan 0.000 0.627 156 P HA 0.367 nan 4.420 nan 0.000 0.285 156 P C -1.238 176.152 177.300 0.151 0.000 1.259 156 P CA -0.390 62.727 63.100 0.028 0.000 0.794 156 P CB 2.092 33.879 31.700 0.144 0.000 0.940 157 V N 4.355 124.476 119.914 0.344 0.000 2.950 157 V HA 0.374 4.494 4.120 0.002 0.000 0.295 157 V C -2.101 174.362 176.094 0.616 0.000 1.297 157 V CA -0.754 61.796 62.300 0.416 0.000 0.962 157 V CB 2.156 34.100 31.823 0.201 0.000 1.081 157 V HN 0.474 nan 8.190 nan 0.000 0.432 158 Y N 6.679 127.197 120.300 0.362 0.000 2.331 158 Y HA 0.793 5.344 4.550 0.001 0.000 0.338 158 Y C -0.446 175.561 175.900 0.178 0.000 0.976 158 Y CA -0.872 57.329 58.100 0.168 0.000 1.137 158 Y CB 1.399 39.634 38.460 -0.375 0.000 1.172 158 Y HN 0.584 nan 8.280 nan 0.000 0.478 159 I N 6.021 126.367 120.570 -0.373 0.000 2.466 159 I HA 0.403 4.574 4.170 0.002 0.000 0.289 159 I C -0.990 174.938 176.117 -0.315 0.000 1.026 159 I CA -0.742 60.450 61.300 -0.180 0.000 1.078 159 I CB 2.117 40.143 38.000 0.044 0.000 1.249 159 I HN 0.573 nan 8.210 nan 0.000 0.429 160 E N 4.962 125.134 120.200 -0.046 0.000 2.278 160 E HA 0.733 5.084 4.350 0.002 0.000 0.272 160 E C -1.652 175.177 176.600 0.383 0.000 0.890 160 E CA -0.716 55.761 56.400 0.127 0.000 0.770 160 E CB 2.220 32.049 29.700 0.215 0.000 1.212 160 E HN 0.726 nan 8.360 nan 0.000 0.415 161 A N 4.378 127.379 122.820 0.302 0.000 2.330 161 A HA 0.544 4.865 4.320 0.002 0.000 0.327 161 A C -0.543 177.043 177.584 0.004 0.000 1.155 161 A CA -0.684 51.494 52.037 0.234 0.000 0.803 161 A CB 1.049 20.200 19.000 0.250 0.000 1.208 161 A HN 0.663 nan 8.150 nan 0.000 0.477 162 R N 1.877 122.087 120.500 -0.483 0.000 2.196 162 R HA 0.590 4.931 4.340 0.002 0.000 0.340 162 R C -0.459 175.796 176.300 -0.076 0.000 1.043 162 R CA 0.230 55.988 56.100 -0.570 0.000 0.883 162 R CB 0.470 29.863 30.300 -1.513 0.000 1.078 162 R HN 0.913 nan 8.270 nan 0.000 0.462 163 A N 4.066 127.018 122.820 0.221 0.000 2.539 163 A HA 0.422 4.743 4.320 0.002 0.000 0.296 163 A C -1.477 176.158 177.584 0.084 0.000 1.073 163 A CA -0.883 51.276 52.037 0.204 0.000 0.700 163 A CB 1.665 20.807 19.000 0.237 0.000 1.296 163 A HN 0.662 nan 8.150 nan 0.000 0.405 164 K N 1.954 122.129 120.400 -0.375 0.000 2.449 164 K HA 0.532 4.853 4.320 0.002 0.000 0.257 164 K C -0.940 175.704 176.600 0.073 0.000 0.989 164 K CA -0.423 55.610 56.287 -0.423 0.000 0.916 164 K CB 1.053 32.837 32.500 -1.193 0.000 1.136 164 K HN 0.518 nan 8.250 nan 0.000 0.439 165 V N 5.866 125.906 119.914 0.210 0.000 2.694 165 V HA -0.072 4.048 4.120 0.002 0.000 0.306 165 V C 0.927 177.066 176.094 0.075 0.000 1.054 165 V CA 0.473 62.846 62.300 0.122 0.000 1.161 165 V CB 0.351 32.244 31.823 0.118 0.000 0.916 165 V HN 0.856 nan 8.190 nan 0.000 0.490 166 M N 4.035 123.638 119.600 0.004 0.000 2.252 166 M HA 0.070 4.551 4.480 0.002 0.000 0.333 166 M C 0.825 177.127 176.300 0.004 0.000 1.111 166 M CA 0.103 55.411 55.300 0.013 0.000 1.140 166 M CB -0.086 32.498 32.600 -0.026 0.000 1.538 166 M HN 0.620 nan 8.290 nan 0.000 0.448 167 N N 1.972 120.684 118.700 0.020 0.000 3.178 167 N HA 0.115 4.856 4.740 0.002 0.000 0.300 167 N C -1.448 174.055 175.510 -0.012 0.000 1.242 167 N CA 0.057 53.116 53.050 0.014 0.000 1.192 167 N CB 0.147 38.653 38.487 0.032 0.000 1.463 167 N HN 0.601 nan 8.380 nan 0.000 0.539 168 S N -0.818 114.849 115.700 -0.056 0.000 2.550 168 S HA 0.291 4.762 4.470 0.002 0.000 0.270 168 S C 1.050 175.564 174.600 -0.143 0.000 1.145 168 S CA -0.425 57.731 58.200 -0.073 0.000 0.852 168 S CB 0.499 63.674 63.200 -0.043 0.000 1.119 168 S HN 0.400 nan 8.310 nan 0.000 0.465 169 T N 1.423 115.896 114.554 -0.134 0.000 3.035 169 T HA 0.192 4.543 4.350 0.002 0.000 0.268 169 T C 1.077 175.763 174.700 -0.024 0.000 1.109 169 T CA 0.460 62.489 62.100 -0.119 0.000 1.119 169 T CB -0.631 68.229 68.868 -0.014 0.000 0.900 169 T HN 0.470 nan 8.240 nan 0.000 0.503 170 L N 1.562 122.757 121.223 -0.048 0.000 2.483 170 L HA 0.419 4.760 4.340 0.002 0.000 0.275 170 L C 0.947 177.754 176.870 -0.104 0.000 1.220 170 L CA -0.778 54.029 54.840 -0.055 0.000 0.833 170 L CB 0.019 42.029 42.059 -0.082 0.000 1.102 170 L HN 0.228 nan 8.230 nan 0.000 0.490 171 A N 2.053 124.769 122.820 -0.173 0.000 2.401 171 A HA 0.429 4.750 4.320 0.002 0.000 0.259 171 A C -0.027 177.264 177.584 -0.488 0.000 1.103 171 A CA -0.249 51.495 52.037 -0.488 0.000 0.789 171 A CB 0.283 19.002 19.000 -0.467 0.000 1.035 171 A HN 0.639 nan 8.150 nan 0.000 0.491 172 S N 2.131 117.431 115.700 -0.666 0.000 2.433 172 S HA 0.485 4.956 4.470 0.002 0.000 0.310 172 S C -1.037 173.097 174.600 -0.777 0.000 1.097 172 S CA -0.632 56.951 58.200 -1.028 0.000 1.103 172 S CB 0.649 63.076 63.200 -1.288 0.000 0.992 172 S HN 0.689 nan 8.310 nan 0.000 0.469 173 D N 1.917 122.008 120.400 -0.515 0.000 2.646 173 D HA 0.479 5.120 4.640 0.002 0.000 0.245 173 D C -0.977 175.468 176.300 0.242 0.000 1.099 173 D CA -0.331 53.585 54.000 -0.140 0.000 0.849 173 D CB 2.092 42.806 40.800 -0.142 0.000 1.448 173 D HN 0.214 nan 8.370 nan 0.000 0.489 174 V N 3.497 123.567 119.914 0.260 0.000 2.443 174 V HA 0.588 4.709 4.120 0.002 0.000 0.293 174 V C -0.692 175.654 176.094 0.420 0.000 1.021 174 V CA -0.756 61.756 62.300 0.353 0.000 0.848 174 V CB 1.458 33.437 31.823 0.259 0.000 0.998 174 V HN 0.539 nan 8.190 nan 0.000 0.424 175 W N 4.662 126.007 121.300 0.075 0.000 2.988 175 W HA 0.842 5.503 4.660 0.002 0.000 0.355 175 W C -2.396 174.166 176.519 0.071 0.000 1.233 175 W CA -1.579 55.807 57.345 0.069 0.000 1.176 175 W CB 1.349 30.845 29.460 0.060 0.000 1.477 175 W HN 0.350 nan 8.180 nan 0.000 0.582 176 L N 2.286 123.600 121.223 0.152 0.000 2.365 176 L HA 0.741 5.082 4.340 0.002 0.000 0.273 176 L C -1.158 175.704 176.870 -0.014 0.000 1.000 176 L CA -1.081 53.744 54.840 -0.025 0.000 0.819 176 L CB 1.878 43.929 42.059 -0.013 0.000 1.284 176 L HN 0.293 nan 8.230 nan 0.000 0.418 177 L N 2.254 123.402 121.223 -0.126 0.000 2.493 177 L HA 0.468 4.809 4.340 0.002 0.000 0.265 177 L C 0.009 176.895 176.870 0.028 0.000 0.954 177 L CA -0.081 54.735 54.840 -0.039 0.000 0.844 177 L CB 2.340 44.257 42.059 -0.237 0.000 1.302 177 L HN 0.717 nan 8.230 nan 0.000 0.405 178 S N 3.164 118.938 115.700 0.124 0.000 2.584 178 S HA 0.481 4.952 4.470 0.002 0.000 0.270 178 S C 1.361 176.065 174.600 0.174 0.000 1.346 178 S CA 0.071 58.359 58.200 0.147 0.000 1.018 178 S CB 1.243 64.538 63.200 0.158 0.000 0.899 178 S HN 1.038 nan 8.310 nan 0.000 0.542 179 A N 1.554 124.444 122.820 0.118 0.000 1.940 179 A HA -0.121 4.199 4.320 0.002 0.000 0.219 179 A C 1.675 179.262 177.584 0.005 0.000 1.176 179 A CA 1.714 53.775 52.037 0.040 0.000 0.631 179 A CB -1.009 17.991 19.000 -0.001 0.000 0.814 179 A HN 0.992 nan 8.150 nan 0.000 0.446 180 D N -1.950 118.484 120.400 0.056 0.000 2.328 180 D HA 0.066 4.707 4.640 0.002 0.000 0.221 180 D C -0.348 176.000 176.300 0.080 0.000 1.072 180 D CA 0.570 54.598 54.000 0.046 0.000 0.850 180 D CB -0.328 40.504 40.800 0.052 0.000 0.922 180 D HN 0.322 nan 8.370 nan 0.000 0.516 181 D N -0.646 119.837 120.400 0.138 0.000 3.076 181 D HA -0.179 4.462 4.640 0.002 0.000 0.218 181 D C 1.090 177.475 176.300 0.142 0.000 1.156 181 D CA 1.572 55.653 54.000 0.135 0.000 0.921 181 D CB -1.892 38.937 40.800 0.048 0.000 1.113 181 D HN 0.578 nan 8.370 nan 0.000 0.418 182 T N -3.573 111.117 114.554 0.228 0.000 3.057 182 T HA 0.120 4.471 4.350 0.002 0.000 0.254 182 T C 0.725 175.687 174.700 0.437 0.000 1.094 182 T CA 0.294 62.598 62.100 0.340 0.000 1.088 182 T CB 0.689 69.684 68.868 0.212 0.000 0.934 182 T HN 0.192 nan 8.240 nan 0.000 0.497 183 Q N 0.287 120.297 119.800 0.349 0.000 2.331 183 Q HA 0.623 4.964 4.340 0.002 0.000 0.272 183 Q C -1.483 174.671 176.000 0.255 0.000 1.062 183 Q CA -0.640 55.318 55.803 0.258 0.000 0.806 183 Q CB 2.851 31.679 28.738 0.150 0.000 1.312 183 Q HN 0.447 nan 8.270 nan 0.000 0.431 184 E N 2.798 123.139 120.200 0.235 0.000 2.321 184 E HA 0.504 4.855 4.350 0.002 0.000 0.278 184 E C -1.644 175.068 176.600 0.186 0.000 0.902 184 E CA -0.497 56.076 56.400 0.289 0.000 0.758 184 E CB 1.646 31.655 29.700 0.515 0.000 1.213 184 E HN 0.572 nan 8.360 nan 0.000 0.426 185 I N 3.339 123.994 120.570 0.140 0.000 2.447 185 I HA 0.277 4.448 4.170 0.002 0.000 0.287 185 I C -1.061 175.202 176.117 0.244 0.000 1.023 185 I CA -0.857 60.510 61.300 0.112 0.000 1.083 185 I CB 1.776 39.689 38.000 -0.146 0.000 1.245 185 I HN 0.356 nan 8.210 nan 0.000 0.434 186 D N 7.513 128.076 120.400 0.271 0.000 2.396 186 D HA 0.325 4.966 4.640 0.002 0.000 0.225 186 D C 1.041 177.491 176.300 0.250 0.000 1.121 186 D CA -0.139 54.007 54.000 0.243 0.000 0.853 186 D CB 2.067 42.947 40.800 0.132 0.000 1.043 186 D HN 0.415 nan 8.370 nan 0.000 0.500 187 I N 1.161 121.876 120.570 0.243 0.000 2.333 187 I HA -0.093 4.078 4.170 0.002 0.000 0.246 187 I C 0.689 176.868 176.117 0.104 0.000 1.106 187 I CA 0.764 62.216 61.300 0.252 0.000 1.411 187 I CB 0.214 38.346 38.000 0.220 0.000 1.082 187 I HN 0.170 nan 8.210 nan 0.000 0.420 188 L N 0.659 121.865 121.223 -0.028 0.000 2.439 188 L HA 0.459 4.800 4.340 0.002 0.000 0.270 188 L C -0.820 175.875 176.870 -0.292 0.000 0.972 188 L CA -0.131 54.523 54.840 -0.310 0.000 0.836 188 L CB 1.573 43.335 42.059 -0.495 0.000 1.255 188 L HN 0.031 nan 8.230 nan 0.000 0.404 189 E N 4.467 124.450 120.200 -0.362 0.000 2.283 189 E HA 0.790 5.141 4.350 0.002 0.000 0.258 189 E C -1.860 174.452 176.600 -0.480 0.000 0.893 189 E CA -0.547 55.595 56.400 -0.429 0.000 0.798 189 E CB 1.538 31.011 29.700 -0.378 0.000 1.242 189 E HN 0.852 nan 8.360 nan 0.000 0.414 190 A N 4.085 126.535 122.820 -0.616 0.000 2.488 190 A HA 0.567 4.888 4.320 0.002 0.000 0.298 190 A C -1.960 175.302 177.584 -0.536 0.000 1.044 190 A CA -0.647 51.132 52.037 -0.430 0.000 0.693 190 A CB 0.796 19.602 19.000 -0.323 0.000 1.272 190 A HN 0.565 nan 8.150 nan 0.000 0.402 191 Y N 1.428 121.760 120.300 0.053 0.000 2.587 191 Y HA 0.473 5.024 4.550 0.002 0.000 0.328 191 Y C 1.342 177.250 175.900 0.013 0.000 0.980 191 Y CA -0.232 57.849 58.100 -0.030 0.000 1.272 191 Y CB 1.560 39.961 38.460 -0.098 0.000 1.094 191 Y HN 0.758 nan 8.280 nan 0.000 0.503 192 G N 1.419 110.241 108.800 0.036 0.000 2.985 192 G HA2 0.244 4.205 3.960 0.002 0.000 0.209 192 G HA3 0.244 4.205 3.960 0.002 0.000 0.209 192 G C 0.701 175.609 174.900 0.014 0.000 1.165 192 G CA 0.121 45.270 45.100 0.083 0.000 0.776 192 G HN 0.699 nan 8.290 nan 0.000 0.541 193 A N 0.790 123.500 122.820 -0.184 0.000 2.511 193 A HA 0.280 4.601 4.320 0.002 0.000 0.242 193 A C 1.206 178.767 177.584 -0.038 0.000 1.069 193 A CA 0.076 51.999 52.037 -0.191 0.000 0.763 193 A CB 0.406 19.180 19.000 -0.375 0.000 1.001 193 A HN 0.201 nan 8.150 nan 0.000 0.498 194 D N -0.187 120.261 120.400 0.080 0.000 2.117 194 D HA -0.067 4.574 4.640 0.002 0.000 0.197 194 D C 0.056 176.525 176.300 0.282 0.000 0.987 194 D CA 2.050 56.149 54.000 0.166 0.000 0.829 194 D CB 0.003 40.886 40.800 0.139 0.000 0.961 194 D HN 0.643 nan 8.370 nan 0.000 0.460 195 Y N -0.529 119.838 120.300 0.112 0.000 2.524 195 Y HA 0.334 4.884 4.550 0.001 0.000 0.347 195 Y C -1.119 174.879 175.900 0.164 0.000 1.005 195 Y CA -1.018 57.176 58.100 0.156 0.000 1.025 195 Y CB 2.165 40.682 38.460 0.095 0.000 1.275 195 Y HN -0.320 nan 8.280 nan 0.000 0.460 196 S N 3.723 119.239 115.700 -0.307 0.000 2.530 196 S HA 0.259 4.730 4.470 0.002 0.000 0.322 196 S C 0.162 174.548 174.600 -0.356 0.000 1.085 196 S CA -0.385 57.746 58.200 -0.115 0.000 1.096 196 S CB 0.608 63.948 63.200 0.232 0.000 0.988 196 S HN 0.842 nan 8.310 nan 0.000 0.466 197 E N 3.210 123.399 120.200 -0.018 0.000 2.371 197 E HA -0.034 4.317 4.350 0.002 0.000 0.194 197 E C 1.673 178.269 176.600 -0.007 0.000 1.012 197 E CA 0.889 57.336 56.400 0.080 0.000 0.860 197 E CB -0.161 29.677 29.700 0.229 0.000 0.811 197 E HN 0.674 nan 8.360 nan 0.000 0.502 198 S N 1.356 117.031 115.700 -0.042 0.000 2.402 198 S HA -0.018 4.453 4.470 0.002 0.000 0.229 198 S C 2.189 176.697 174.600 -0.153 0.000 1.021 198 S CA 0.709 58.857 58.200 -0.086 0.000 0.974 198 S CB -0.072 63.070 63.200 -0.096 0.000 0.800 198 S HN 0.358 nan 8.310 nan 0.000 0.484 199 A N 0.894 123.598 122.820 -0.194 0.000 2.081 199 A HA 0.561 4.882 4.320 0.002 0.000 0.214 199 A C 1.778 179.257 177.584 -0.175 0.000 1.158 199 A CA 0.584 52.463 52.037 -0.263 0.000 0.724 199 A CB -1.087 17.707 19.000 -0.343 0.000 0.826 199 A HN 1.582 nan 8.150 nan 0.000 0.463 200 G N -0.005 108.697 108.800 -0.163 0.000 2.246 200 G HA2 -0.251 3.710 3.960 0.002 0.000 0.273 200 G HA3 -0.251 3.710 3.960 0.002 0.000 0.273 200 G C -0.052 174.787 174.900 -0.101 0.000 1.055 200 G CA 0.961 46.016 45.100 -0.075 0.000 0.851 200 G HN 1.182 nan 8.290 nan 0.000 0.500 201 K N -1.450 118.721 120.400 -0.381 0.000 2.578 201 K HA 0.594 4.915 4.320 0.002 0.000 0.287 201 K C -0.752 175.639 176.600 -0.348 0.000 1.010 201 K CA -0.865 55.298 56.287 -0.206 0.000 0.889 201 K CB 0.722 33.185 32.500 -0.062 0.000 1.514 201 K HN 0.040 nan 8.250 nan 0.000 0.424 202 D N 0.286 120.711 120.400 0.041 0.000 2.525 202 D HA -0.101 4.540 4.640 0.002 0.000 0.235 202 D C -0.090 176.267 176.300 0.095 0.000 1.137 202 D CA 0.465 54.555 54.000 0.150 0.000 0.868 202 D CB 0.511 41.400 40.800 0.148 0.000 1.180 202 D HN 0.667 nan 8.370 nan 0.000 0.465 203 H N 1.939 121.057 119.070 0.081 0.000 2.528 203 H HA 0.117 4.674 4.556 0.002 0.000 0.282 203 H C 1.223 176.632 175.328 0.135 0.000 1.097 203 H CA 0.579 56.682 56.048 0.093 0.000 1.121 203 H CB 0.243 30.049 29.762 0.073 0.000 1.590 203 H HN 0.460 nan 8.280 nan 0.000 0.553 204 S N -0.705 115.121 115.700 0.211 0.000 2.423 204 S HA -0.193 4.278 4.470 0.002 0.000 0.231 204 S C 1.999 176.654 174.600 0.091 0.000 1.014 204 S CA 0.567 58.861 58.200 0.156 0.000 0.965 204 S CB -0.763 62.495 63.200 0.097 0.000 0.785 204 S HN 0.505 nan 8.310 nan 0.000 0.495 205 Y N 1.580 121.811 120.300 -0.116 0.000 2.139 205 Y HA -0.186 4.365 4.550 0.002 0.000 0.282 205 Y C 1.556 177.250 175.900 -0.343 0.000 1.179 205 Y CA 1.807 59.713 58.100 -0.324 0.000 1.161 205 Y CB -0.408 37.720 38.460 -0.555 0.000 0.970 205 Y HN 0.304 nan 8.280 nan 0.000 0.511 206 F N -1.241 118.755 119.950 0.077 0.000 2.505 206 F HA 0.026 4.553 4.527 0.002 0.000 0.289 206 F C 2.681 178.660 175.800 0.299 0.000 1.101 206 F CA 0.872 58.983 58.000 0.185 0.000 1.446 206 F CB -0.842 38.330 39.000 0.287 0.000 1.123 206 F HN 0.074 nan 8.300 nan 0.000 0.564 207 S N -0.093 115.880 115.700 0.456 0.000 2.474 207 S HA -0.127 4.344 4.470 0.002 0.000 0.235 207 S C 1.416 176.217 174.600 0.335 0.000 0.997 207 S CA 0.907 59.313 58.200 0.343 0.000 0.949 207 S CB -0.451 62.889 63.200 0.234 0.000 0.766 207 S HN 0.390 nan 8.310 nan 0.000 0.517 208 K N 0.391 120.952 120.400 0.267 0.000 2.399 208 K HA 0.302 4.623 4.320 0.002 0.000 0.204 208 K C -0.381 176.487 176.600 0.447 0.000 1.023 208 K CA -0.033 56.382 56.287 0.212 0.000 1.127 208 K CB 0.542 33.049 32.500 0.012 0.000 0.856 208 K HN 0.276 nan 8.250 nan 0.000 0.514 209 K N 1.242 121.931 120.400 0.480 0.000 2.270 209 K HA 0.401 4.722 4.320 0.002 0.000 0.255 209 K C -1.056 175.743 176.600 0.331 0.000 0.936 209 K CA -0.710 55.831 56.287 0.425 0.000 0.809 209 K CB 2.842 35.586 32.500 0.406 0.000 1.131 209 K HN -0.227 nan 8.250 nan 0.000 0.427 210 V N 3.097 123.074 119.914 0.105 0.000 2.384 210 V HA 0.108 4.229 4.120 0.002 0.000 0.287 210 V C -0.271 175.721 176.094 -0.170 0.000 1.020 210 V CA -0.836 61.358 62.300 -0.178 0.000 0.850 210 V CB 1.129 32.673 31.823 -0.465 0.000 0.987 210 V HN 0.720 nan 8.190 nan 0.000 0.436 211 H N 6.696 125.507 119.070 -0.433 0.000 2.800 211 H HA 0.425 4.981 4.556 0.001 0.000 0.291 211 H C -0.499 174.473 175.328 -0.594 0.000 1.076 211 H CA -0.131 55.408 56.048 -0.847 0.000 1.452 211 H CB 0.896 29.959 29.762 -1.165 0.000 1.461 211 H HN 0.681 nan 8.280 nan 0.000 0.488 212 I N 2.342 122.472 120.570 -0.734 0.000 2.410 212 I HA 0.511 4.681 4.170 0.002 0.000 0.286 212 I C -0.452 175.215 176.117 -0.750 0.000 1.009 212 I CA -0.577 60.303 61.300 -0.701 0.000 1.111 212 I CB 1.837 39.235 38.000 -1.003 0.000 1.262 212 I HN 0.301 nan 8.210 nan 0.000 0.443 213 S N 3.531 119.040 115.700 -0.319 0.000 2.724 213 S HA 0.620 5.091 4.470 0.002 0.000 0.278 213 S C -1.758 172.937 174.600 0.159 0.000 1.190 213 S CA -0.516 57.623 58.200 -0.101 0.000 0.860 213 S CB 1.546 64.741 63.200 -0.007 0.000 1.206 213 S HN 1.004 nan 8.310 nan 0.000 0.507 214 H N 0.597 119.587 119.070 -0.134 0.000 3.079 214 H HA 0.516 5.073 4.556 0.001 0.000 0.356 214 H C -1.960 173.182 175.328 -0.310 0.000 1.221 214 H CA -0.542 55.456 56.048 -0.083 0.000 1.185 214 H CB 0.583 30.318 29.762 -0.045 0.000 1.882 214 H HN 0.681 nan 8.280 nan 0.000 0.543 215 H N 1.436 120.291 119.070 -0.360 0.000 2.622 215 H HA 0.495 5.051 4.556 0.002 0.000 0.363 215 H C -0.191 174.869 175.328 -0.447 0.000 1.151 215 H CA -0.709 54.999 56.048 -0.566 0.000 1.184 215 H CB 3.056 32.453 29.762 -0.608 0.000 1.643 215 H HN 0.561 nan 8.280 nan 0.000 0.531 216 V N 0.066 119.773 119.914 -0.346 0.000 2.735 216 V HA 0.641 4.762 4.120 0.002 0.000 0.310 216 V C -1.039 174.956 176.094 -0.165 0.000 1.061 216 V CA -0.844 61.394 62.300 -0.102 0.000 0.913 216 V CB 1.587 33.462 31.823 0.088 0.000 1.005 216 V HN 0.441 nan 8.190 nan 0.000 0.428 217 F N 2.758 122.808 119.950 0.166 0.000 2.563 217 F HA 0.727 5.254 4.527 0.002 0.000 0.316 217 F C -0.023 175.710 175.800 -0.112 0.000 1.076 217 F CA -0.866 57.132 58.000 -0.003 0.000 0.921 217 F CB 2.176 41.163 39.000 -0.020 0.000 1.209 217 F HN 0.393 nan 8.300 nan 0.000 0.462 218 I N 3.118 123.576 120.570 -0.186 0.000 2.354 218 I HA 0.364 4.535 4.170 0.002 0.000 0.292 218 I C 0.982 177.044 176.117 -0.092 0.000 0.989 218 I CA -0.729 60.453 61.300 -0.196 0.000 1.188 218 I CB 1.700 39.443 38.000 -0.428 0.000 1.342 218 I HN 0.616 nan 8.210 nan 0.000 0.457 219 R N 2.507 123.019 120.500 0.021 0.000 2.119 219 R HA 0.010 4.351 4.340 0.002 0.000 0.222 219 R C -0.206 176.157 176.300 0.105 0.000 1.088 219 R CA 0.899 57.059 56.100 0.102 0.000 0.984 219 R CB -0.220 30.122 30.300 0.069 0.000 0.884 219 R HN 0.632 nan 8.270 nan 0.000 0.447 220 D N 0.536 120.959 120.400 0.038 0.000 2.470 220 D HA 0.236 4.877 4.640 0.002 0.000 0.233 220 D C -2.559 173.742 176.300 0.000 0.000 1.372 220 D CA -1.522 52.500 54.000 0.036 0.000 0.994 220 D CB 1.346 42.164 40.800 0.030 0.000 1.377 220 D HN -0.173 nan 8.370 nan 0.000 0.586 221 P HA 0.270 nan 4.420 nan 0.000 0.272 221 P C -0.636 176.684 177.300 0.033 0.000 1.223 221 P CA -0.475 62.642 63.100 0.028 0.000 0.784 221 P CB 0.299 32.008 31.700 0.014 0.000 0.923 222 F N 2.282 122.213 119.950 -0.030 0.000 2.543 222 F HA 0.170 4.698 4.527 0.001 0.000 0.375 222 F C 0.232 176.032 175.800 0.000 0.000 1.075 222 F CA 0.614 58.607 58.000 -0.011 0.000 1.225 222 F CB 0.383 39.383 39.000 0.000 0.000 1.099 222 F HN 0.233 nan 8.300 nan 0.000 0.561 223 Q N 4.284 123.600 119.800 -0.807 0.000 2.345 223 Q HA 0.259 4.600 4.340 0.002 0.000 0.275 223 Q C -1.967 173.688 176.000 -0.575 0.000 1.063 223 Q CA -1.043 54.404 55.803 -0.594 0.000 0.819 223 Q CB 2.461 30.834 28.738 -0.609 0.000 1.356 223 Q HN 0.619 nan 8.270 nan 0.000 0.418 224 D N 1.387 121.700 120.400 -0.145 0.000 2.788 224 D HA 0.272 4.913 4.640 0.002 0.000 0.247 224 D C -2.041 174.335 176.300 0.127 0.000 1.236 224 D CA -0.260 53.700 54.000 -0.068 0.000 0.898 224 D CB 1.027 41.865 40.800 0.063 0.000 1.401 224 D HN 0.420 nan 8.370 nan 0.000 0.549 225 Y N 3.642 123.889 120.300 -0.088 0.000 2.364 225 Y HA 0.460 5.011 4.550 0.002 0.000 0.340 225 Y C -0.963 174.707 175.900 -0.384 0.000 0.975 225 Y CA -0.485 57.480 58.100 -0.226 0.000 1.089 225 Y CB 1.224 39.413 38.460 -0.452 0.000 1.192 225 Y HN 0.459 nan 8.280 nan 0.000 0.454 226 Q N 5.792 124.850 119.800 -1.237 0.000 2.456 226 Q HA 0.667 5.008 4.340 0.002 0.000 0.283 226 Q C -3.128 172.096 176.000 -1.293 0.000 1.084 226 Q CA -2.738 52.285 55.803 -1.299 0.000 0.801 226 Q CB 2.665 30.745 28.738 -1.097 0.000 1.434 226 Q HN 0.352 nan 8.270 nan 0.000 0.419 227 P HA 0.035 nan 4.420 nan 0.000 0.268 227 P C -0.563 176.594 177.300 -0.239 0.000 1.204 227 P CA -0.151 62.762 63.100 -0.311 0.000 0.768 227 P CB 0.531 32.186 31.700 -0.075 0.000 0.842 228 K N 0.878 121.201 120.400 -0.129 0.000 2.402 228 K HA 0.091 4.412 4.320 0.002 0.000 0.204 228 K C 0.380 176.999 176.600 0.032 0.000 1.056 228 K CA 0.106 56.377 56.287 -0.028 0.000 1.069 228 K CB 0.198 32.681 32.500 -0.028 0.000 0.888 228 K HN 0.584 nan 8.250 nan 0.000 0.546 229 D N 0.601 121.008 120.400 0.011 0.000 2.362 229 D HA -0.001 4.640 4.640 0.002 0.000 0.238 229 D C 0.948 177.284 176.300 0.061 0.000 1.212 229 D CA 0.135 54.153 54.000 0.029 0.000 0.902 229 D CB 1.029 41.838 40.800 0.016 0.000 1.180 229 D HN -0.074 nan 8.370 nan 0.000 0.445 230 A N 1.278 124.134 122.820 0.059 0.000 1.969 230 A HA 0.011 4.332 4.320 0.002 0.000 0.218 230 A C 2.146 179.786 177.584 0.094 0.000 1.169 230 A CA 1.634 53.720 52.037 0.082 0.000 0.635 230 A CB -1.117 17.904 19.000 0.035 0.000 0.810 230 A HN 0.740 nan 8.150 nan 0.000 0.445 231 G N 0.108 108.936 108.800 0.047 0.000 2.498 231 G HA2 -0.132 3.829 3.960 0.002 0.000 0.219 231 G HA3 -0.132 3.829 3.960 0.002 0.000 0.219 231 G C 1.694 176.572 174.900 -0.037 0.000 1.119 231 G CA 1.377 46.497 45.100 0.032 0.000 0.766 231 G HN 0.841 nan 8.290 nan 0.000 0.552 232 S N -1.300 114.336 115.700 -0.106 0.000 2.555 232 S HA 0.009 4.480 4.470 0.002 0.000 0.230 232 S C 0.268 174.496 174.600 -0.621 0.000 0.978 232 S CA -0.166 57.793 58.200 -0.401 0.000 0.934 232 S CB -0.218 62.697 63.200 -0.474 0.000 0.766 232 S HN 0.354 nan 8.310 nan 0.000 0.533 233 W N 1.655 122.822 121.300 -0.222 0.000 2.363 233 W HA 0.559 5.220 4.660 0.002 0.000 0.314 233 W C -0.569 175.927 176.519 -0.038 0.000 0.994 233 W CA -1.683 55.582 57.345 -0.133 0.000 1.449 233 W CB 0.098 29.500 29.460 -0.096 0.000 1.248 233 W HN 0.084 nan 8.180 nan 0.000 0.409 234 F N 3.988 123.942 119.950 0.006 0.000 2.456 234 F HA 0.329 4.857 4.527 0.002 0.000 0.358 234 F C 0.258 176.169 175.800 0.184 0.000 1.095 234 F CA -0.106 57.924 58.000 0.051 0.000 1.216 234 F CB 0.606 39.598 39.000 -0.014 0.000 1.125 234 F HN 0.357 nan 8.300 nan 0.000 0.549 235 E N 4.486 124.232 120.200 -0.755 0.000 2.291 235 E HA 0.204 4.555 4.350 0.002 0.000 0.276 235 E C -1.448 174.740 176.600 -0.687 0.000 0.896 235 E CA -0.561 55.567 56.400 -0.453 0.000 0.774 235 E CB 1.025 30.610 29.700 -0.192 0.000 1.227 235 E HN 0.667 nan 8.360 nan 0.000 0.413 236 D N 3.275 123.389 120.400 -0.476 0.000 2.556 236 D HA 0.214 4.855 4.640 0.002 0.000 0.237 236 D C 1.027 177.228 176.300 -0.164 0.000 1.296 236 D CA 0.378 54.212 54.000 -0.277 0.000 0.807 236 D CB 0.716 41.442 40.800 -0.124 0.000 1.084 236 D HN 0.739 nan 8.370 nan 0.000 0.510 237 G N -0.029 108.662 108.800 -0.183 0.000 2.213 237 G HA2 -0.254 3.707 3.960 0.002 0.000 0.236 237 G HA3 -0.254 3.707 3.960 0.002 0.000 0.236 237 G C 0.445 175.198 174.900 -0.244 0.000 0.991 237 G CA 0.154 45.156 45.100 -0.163 0.000 0.629 237 G HN 0.428 nan 8.290 nan 0.000 0.517 238 T N 1.521 115.828 114.554 -0.410 0.000 2.916 238 T HA 0.426 4.777 4.350 0.002 0.000 0.303 238 T C 0.616 174.833 174.700 -0.805 0.000 1.025 238 T CA 0.164 61.860 62.100 -0.674 0.000 1.142 238 T CB 2.122 70.260 68.868 -1.217 0.000 0.947 238 T HN 0.520 nan 8.240 nan 0.000 0.544 239 V N 4.672 124.294 119.914 -0.486 0.000 2.368 239 V HA 0.095 4.216 4.120 0.002 0.000 0.266 239 V C 0.467 176.416 176.094 -0.243 0.000 1.045 239 V CA -0.539 61.579 62.300 -0.302 0.000 0.899 239 V CB 0.392 32.162 31.823 -0.089 0.000 1.006 239 V HN 1.013 nan 8.190 nan 0.000 0.470 240 W N 2.748 124.122 121.300 0.123 0.000 2.519 240 W HA -0.085 4.575 4.660 0.001 0.000 0.266 240 W C 2.180 178.819 176.519 0.201 0.000 1.253 240 W CA 0.761 58.212 57.345 0.176 0.000 1.274 240 W CB -0.186 29.381 29.460 0.178 0.000 1.114 240 W HN 0.754 nan 8.180 nan 0.000 0.596 241 N N 1.045 119.912 118.700 0.278 0.000 2.494 241 N HA -0.085 4.656 4.740 0.002 0.000 0.182 241 N C 1.194 176.769 175.510 0.109 0.000 1.076 241 N CA 0.670 53.821 53.050 0.168 0.000 0.908 241 N CB -0.300 38.253 38.487 0.110 0.000 0.967 241 N HN 0.254 nan 8.380 nan 0.000 0.449 242 K N -0.185 120.286 120.400 0.119 0.000 2.228 242 K HA 0.092 4.413 4.320 0.002 0.000 0.202 242 K C 0.118 176.756 176.600 0.064 0.000 1.051 242 K CA 0.759 57.091 56.287 0.075 0.000 0.960 242 K CB 0.232 32.768 32.500 0.060 0.000 0.743 242 K HN 0.260 nan 8.250 nan 0.000 0.458 243 E N -0.293 119.956 120.200 0.082 0.000 2.429 243 E HA 0.232 4.583 4.350 0.002 0.000 0.276 243 E C -0.912 175.652 176.600 -0.060 0.000 0.953 243 E CA -0.822 55.575 56.400 -0.004 0.000 0.787 243 E CB 0.895 30.510 29.700 -0.141 0.000 1.307 243 E HN -0.136 nan 8.360 nan 0.000 0.458 244 F N 1.653 121.546 119.950 -0.095 0.000 2.529 244 F HA 0.126 4.654 4.527 0.002 0.000 0.365 244 F C 1.193 176.827 175.800 -0.276 0.000 1.102 244 F CA 0.762 58.711 58.000 -0.085 0.000 1.271 244 F CB 0.422 39.350 39.000 -0.119 0.000 1.120 244 F HN 0.121 nan 8.300 nan 0.000 0.579 245 H N 2.184 121.352 119.070 0.162 0.000 2.894 245 H HA 0.482 5.039 4.556 0.002 0.000 0.368 245 H C -0.479 174.659 175.328 -0.316 0.000 1.181 245 H CA -1.057 54.944 56.048 -0.077 0.000 1.146 245 H CB 1.852 31.525 29.762 -0.149 0.000 1.839 245 H HN 0.419 nan 8.280 nan 0.000 0.557 246 R N 1.356 121.718 120.500 -0.230 0.000 2.265 246 R HA 0.342 4.683 4.340 0.002 0.000 0.319 246 R C -1.039 175.022 176.300 -0.399 0.000 1.006 246 R CA -0.434 55.547 56.100 -0.199 0.000 0.880 246 R CB 0.656 30.988 30.300 0.053 0.000 1.077 246 R HN 0.234 nan 8.270 nan 0.000 0.454 247 F N 0.668 120.697 119.950 0.132 0.000 2.477 247 F HA 0.549 5.077 4.527 0.001 0.000 0.335 247 F C 0.737 176.614 175.800 0.128 0.000 1.130 247 F CA -0.704 57.361 58.000 0.109 0.000 0.948 247 F CB 2.336 41.368 39.000 0.055 0.000 1.154 247 F HN 0.553 nan 8.300 nan 0.000 0.439 248 G N 1.130 110.114 108.800 0.306 0.000 2.642 248 G HA2 0.656 4.617 3.960 0.002 0.000 0.293 248 G HA3 0.656 4.617 3.960 0.002 0.000 0.293 248 G C -2.202 172.811 174.900 0.188 0.000 1.341 248 G CA -1.065 44.113 45.100 0.130 0.000 0.916 248 G HN 0.561 nan 8.290 nan 0.000 0.474 249 V N 0.683 120.589 119.914 -0.013 0.000 2.686 249 V HA 0.563 4.684 4.120 0.002 0.000 0.306 249 V C -1.704 174.553 176.094 0.271 0.000 1.065 249 V CA -0.959 61.378 62.300 0.061 0.000 0.894 249 V CB 1.831 33.589 31.823 -0.109 0.000 1.004 249 V HN 0.740 nan 8.190 nan 0.000 0.424 250 Y N 7.187 127.710 120.300 0.372 0.000 2.594 250 Y HA 0.358 4.909 4.550 0.002 0.000 0.342 250 Y C -0.515 175.614 175.900 0.382 0.000 1.010 250 Y CA -1.775 56.609 58.100 0.473 0.000 1.270 250 Y CB 0.712 39.507 38.460 0.558 0.000 1.125 250 Y HN 0.812 nan 8.280 nan 0.000 0.513 251 W N 8.820 130.209 121.300 0.148 0.000 2.290 251 W HA 0.280 4.941 4.660 0.001 0.000 0.408 251 W C 1.030 177.477 176.519 -0.120 0.000 0.966 251 W CA -0.869 56.473 57.345 -0.006 0.000 1.579 251 W CB -0.008 29.503 29.460 0.085 0.000 1.662 251 W HN 0.751 nan 8.180 nan 0.000 0.341 252 R N 2.199 122.540 120.500 -0.265 0.000 2.062 252 R HA -0.024 4.317 4.340 0.002 0.000 0.226 252 R C -0.213 175.979 176.300 -0.180 0.000 1.125 252 R CA 2.022 57.782 56.100 -0.567 0.000 0.966 252 R CB 0.252 30.083 30.300 -0.782 0.000 0.861 252 R HN 0.535 nan 8.270 nan 0.000 0.433 253 D N -3.915 116.397 120.400 -0.148 0.000 2.692 253 D HA 0.180 4.821 4.640 0.002 0.000 0.303 253 D C -2.420 173.644 176.300 -0.393 0.000 1.278 253 D CA -1.422 52.325 54.000 -0.422 0.000 0.852 253 D CB 1.322 42.000 40.800 -0.203 0.000 1.375 253 D HN -0.311 nan 8.370 nan 0.000 0.453 254 P HA 0.046 nan 4.420 nan 0.000 0.226 254 P C -0.273 176.596 177.300 -0.719 0.000 1.146 254 P CA 0.924 63.644 63.100 -0.632 0.000 0.773 254 P CB -0.011 31.188 31.700 -0.836 0.000 0.772 255 W N -2.799 118.472 121.300 -0.048 0.000 2.653 255 W HA 0.240 4.901 4.660 0.002 0.000 0.391 255 W C 0.509 177.041 176.519 0.022 0.000 0.962 255 W CA -0.248 57.081 57.345 -0.027 0.000 1.900 255 W CB 0.509 29.951 29.460 -0.030 0.000 1.176 255 W HN -0.086 nan 8.180 nan 0.000 0.582 256 H N 1.109 120.218 119.070 0.066 0.000 3.149 256 H HA 0.400 4.957 4.556 0.001 0.000 0.334 256 H C -1.489 173.827 175.328 -0.021 0.000 1.000 256 H CA -0.329 55.735 56.048 0.026 0.000 1.415 256 H CB 0.703 30.475 29.762 0.017 0.000 1.819 256 H HN -0.109 nan 8.280 nan 0.000 0.486 257 L N 3.969 125.115 121.223 -0.128 0.000 2.365 257 L HA 0.484 4.825 4.340 0.002 0.000 0.273 257 L C -0.273 176.508 176.870 -0.148 0.000 1.000 257 L CA -0.712 54.051 54.840 -0.129 0.000 0.819 257 L CB 2.511 44.410 42.059 -0.266 0.000 1.284 257 L HN 0.518 nan 8.230 nan 0.000 0.418 258 E N 2.039 122.212 120.200 -0.044 0.000 2.224 258 E HA 0.424 4.775 4.350 0.002 0.000 0.265 258 E C -1.752 174.773 176.600 -0.124 0.000 0.878 258 E CA -0.665 55.734 56.400 -0.002 0.000 0.759 258 E CB 2.286 32.158 29.700 0.286 0.000 1.164 258 E HN 0.312 nan 8.360 nan 0.000 0.414 259 Y N 1.474 121.720 120.300 -0.090 0.000 2.330 259 Y HA 0.359 4.910 4.550 0.001 0.000 0.336 259 Y C -0.665 175.093 175.900 -0.236 0.000 1.036 259 Y CA -0.547 57.529 58.100 -0.040 0.000 1.125 259 Y CB 0.906 39.316 38.460 -0.082 0.000 1.194 259 Y HN 0.448 nan 8.280 nan 0.000 0.469 260 Y N 3.308 123.739 120.300 0.217 0.000 2.391 260 Y HA 0.594 5.145 4.550 0.002 0.000 0.341 260 Y C -0.501 175.441 175.900 0.071 0.000 0.965 260 Y CA -1.027 57.154 58.100 0.136 0.000 1.067 260 Y CB 1.438 40.024 38.460 0.209 0.000 1.199 260 Y HN 0.375 nan 8.280 nan 0.000 0.450 261 I N 3.627 124.241 120.570 0.074 0.000 2.406 261 I HA 0.235 4.406 4.170 0.002 0.000 0.290 261 I C -0.653 175.493 176.117 0.048 0.000 0.999 261 I CA -0.764 60.511 61.300 -0.042 0.000 1.124 261 I CB 1.644 39.518 38.000 -0.209 0.000 1.289 261 I HN 0.693 nan 8.210 nan 0.000 0.441 262 D N 5.383 125.812 120.400 0.049 0.000 2.701 262 D HA -0.212 4.429 4.640 0.002 0.000 0.235 262 D C 1.109 177.492 176.300 0.139 0.000 1.155 262 D CA 1.565 55.639 54.000 0.124 0.000 0.649 262 D CB -0.892 40.024 40.800 0.192 0.000 1.050 262 D HN 1.175 nan 8.370 nan 0.000 0.425 263 G N -2.322 106.573 108.800 0.159 0.000 2.176 263 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 263 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 263 G C 0.284 175.310 174.900 0.209 0.000 0.979 263 G CA 0.252 45.433 45.100 0.136 0.000 0.641 263 G HN 0.591 nan 8.290 nan 0.000 0.530 264 V N 1.905 121.962 119.914 0.239 0.000 2.495 264 V HA 0.532 4.653 4.120 0.002 0.000 0.298 264 V C 0.926 177.106 176.094 0.143 0.000 1.031 264 V CA -0.926 61.492 62.300 0.196 0.000 0.871 264 V CB 1.932 33.827 31.823 0.119 0.000 0.988 264 V HN 0.347 nan 8.190 nan 0.000 0.432 265 L N 5.808 127.066 121.223 0.058 0.000 2.562 265 L HA 0.108 4.449 4.340 0.002 0.000 0.271 265 L C 1.052 177.807 176.870 -0.192 0.000 1.167 265 L CA 0.403 55.045 54.840 -0.330 0.000 0.917 265 L CB 1.310 43.243 42.059 -0.210 0.000 1.187 265 L HN 0.794 nan 8.230 nan 0.000 0.482 266 V N 2.226 121.983 119.914 -0.263 0.000 3.635 266 V HA 0.363 4.484 4.120 0.002 0.000 0.266 266 V C 0.575 176.610 176.094 -0.100 0.000 1.316 266 V CA -0.158 62.004 62.300 -0.230 0.000 1.060 266 V CB 0.183 31.585 31.823 -0.701 0.000 0.820 266 V HN 0.884 nan 8.190 nan 0.000 0.447 267 R N -0.423 120.025 120.500 -0.087 0.000 2.644 267 R HA 0.539 4.880 4.340 0.002 0.000 0.257 267 R C -1.694 174.630 176.300 0.041 0.000 1.082 267 R CA -0.021 56.077 56.100 -0.003 0.000 0.927 267 R CB 2.068 32.356 30.300 -0.020 0.000 1.258 267 R HN 0.266 nan 8.270 nan 0.000 0.459 268 T N 2.925 117.487 114.554 0.013 0.000 2.840 268 T HA 0.379 4.730 4.350 0.002 0.000 0.287 268 T C -1.101 173.560 174.700 -0.064 0.000 0.991 268 T CA -0.524 61.553 62.100 -0.037 0.000 0.964 268 T CB 1.633 70.470 68.868 -0.053 0.000 0.954 268 T HN 0.219 nan 8.240 nan 0.000 0.438 269 V N 3.160 123.013 119.914 -0.103 0.000 2.304 269 V HA 0.652 4.772 4.120 0.002 0.000 0.278 269 V C -0.084 175.886 176.094 -0.206 0.000 1.018 269 V CA -0.446 61.793 62.300 -0.102 0.000 0.814 269 V CB 1.154 32.952 31.823 -0.043 0.000 1.021 269 V HN 0.890 nan 8.190 nan 0.000 0.440 270 S N 3.419 119.024 115.700 -0.159 0.000 2.571 270 S HA 0.893 5.364 4.470 0.002 0.000 0.284 270 S C -0.186 174.412 174.600 -0.003 0.000 1.128 270 S CA 0.391 58.507 58.200 -0.139 0.000 0.970 270 S CB 1.515 64.582 63.200 -0.222 0.000 1.039 270 S HN 1.801 nan 8.310 nan 0.000 0.485 271 G N 3.438 112.286 108.800 0.080 0.000 2.619 271 G HA2 -0.102 3.859 3.960 0.002 0.000 0.686 271 G HA3 -0.102 3.859 3.960 0.002 0.000 0.686 271 G C -0.023 174.870 174.900 -0.012 0.000 1.256 271 G CA -0.178 44.922 45.100 -0.000 0.000 0.826 271 G HN 0.710 nan 8.290 nan 0.000 0.619 272 K N -0.481 119.728 120.400 -0.318 0.000 2.097 272 K HA -0.039 4.281 4.320 0.002 0.000 0.206 272 K C 1.823 178.323 176.600 -0.166 0.000 1.049 272 K CA 1.939 57.913 56.287 -0.522 0.000 0.933 272 K CB -0.015 32.023 32.500 -0.770 0.000 0.717 272 K HN 0.480 nan 8.250 nan 0.000 0.442 273 D N -0.040 120.289 120.400 -0.117 0.000 2.277 273 D HA -0.060 4.581 4.640 0.002 0.000 0.208 273 D C 1.593 177.883 176.300 -0.017 0.000 0.962 273 D CA 0.728 54.685 54.000 -0.071 0.000 0.865 273 D CB 0.258 41.024 40.800 -0.057 0.000 0.939 273 D HN 0.232 nan 8.370 nan 0.000 0.510 274 I N -0.160 120.433 120.570 0.038 0.000 3.526 274 I HA -0.052 4.119 4.170 0.002 0.000 0.294 274 I C 1.596 177.850 176.117 0.229 0.000 1.229 274 I CA 0.205 61.576 61.300 0.117 0.000 1.408 274 I CB 0.456 38.502 38.000 0.077 0.000 1.127 274 I HN -0.211 nan 8.210 nan 0.000 0.439 275 I N 0.477 121.174 120.570 0.211 0.000 2.400 275 I HA -0.042 4.129 4.170 0.002 0.000 0.248 275 I C 0.328 176.654 176.117 0.348 0.000 1.109 275 I CA 1.252 62.733 61.300 0.302 0.000 1.425 275 I CB -0.575 37.599 38.000 0.289 0.000 1.094 275 I HN 0.265 nan 8.210 nan 0.000 0.425 276 D N 0.128 120.613 120.400 0.141 0.000 3.118 276 D HA 0.136 4.777 4.640 0.002 0.000 0.286 276 D C -1.877 174.260 176.300 -0.272 0.000 1.255 276 D CA -1.167 52.750 54.000 -0.139 0.000 0.748 276 D CB 0.691 41.542 40.800 0.086 0.000 1.332 276 D HN -0.047 nan 8.370 nan 0.000 0.575 277 P HA -0.113 nan 4.420 nan 0.000 0.222 277 P C 0.676 177.873 177.300 -0.171 0.000 1.147 277 P CA 0.729 63.667 63.100 -0.270 0.000 0.790 277 P CB 0.327 31.853 31.700 -0.291 0.000 0.780 278 K N -1.605 118.540 120.400 -0.423 0.000 2.374 278 K HA 0.059 4.380 4.320 0.002 0.000 0.196 278 K C -0.022 176.625 176.600 0.079 0.000 1.023 278 K CA -0.173 55.927 56.287 -0.311 0.000 1.103 278 K CB -0.297 31.684 32.500 -0.866 0.000 0.848 278 K HN 0.303 nan 8.250 nan 0.000 0.528 279 H N -0.696 118.312 119.070 -0.103 0.000 2.839 279 H HA -0.157 4.400 4.556 0.002 0.000 0.298 279 H C 0.212 175.698 175.328 0.265 0.000 1.224 279 H CA 0.016 56.115 56.048 0.086 0.000 1.144 279 H CB -1.503 28.306 29.762 0.080 0.000 1.372 279 H HN 0.184 nan 8.280 nan 0.000 0.408 280 F N 0.764 120.754 119.950 0.067 0.000 2.407 280 F HA -0.076 4.452 4.527 0.001 0.000 0.299 280 F C 2.752 178.585 175.800 0.055 0.000 1.097 280 F CA 1.824 59.849 58.000 0.043 0.000 1.422 280 F CB -0.268 38.733 39.000 0.001 0.000 1.067 280 F HN 0.333 nan 8.300 nan 0.000 0.539 281 T N -3.102 111.595 114.554 0.239 0.000 3.163 281 T HA 0.112 4.463 4.350 0.002 0.000 0.252 281 T C 0.524 175.308 174.700 0.140 0.000 1.056 281 T CA -0.377 61.814 62.100 0.152 0.000 0.947 281 T CB -0.733 68.186 68.868 0.085 0.000 1.016 281 T HN -0.192 nan 8.240 nan 0.000 0.554 282 N N 3.157 121.957 118.700 0.167 0.000 2.412 282 N HA 0.051 4.792 4.740 0.002 0.000 0.258 282 N C 1.575 177.154 175.510 0.115 0.000 1.236 282 N CA 0.571 53.711 53.050 0.151 0.000 0.882 282 N CB 1.423 40.020 38.487 0.183 0.000 1.066 282 N HN 0.540 nan 8.380 nan 0.000 0.465 283 T N -2.414 112.200 114.554 0.100 0.000 2.985 283 T HA -0.042 4.309 4.350 0.002 0.000 0.266 283 T C 0.897 175.639 174.700 0.070 0.000 1.076 283 T CA 0.635 62.782 62.100 0.080 0.000 1.135 283 T CB -0.269 68.643 68.868 0.073 0.000 0.890 283 T HN 0.547 nan 8.240 nan 0.000 0.480 284 T N -0.121 114.477 114.554 0.074 0.000 2.807 284 T HA 0.461 4.812 4.350 0.002 0.000 0.279 284 T C -0.829 173.912 174.700 0.068 0.000 0.993 284 T CA -0.606 61.531 62.100 0.062 0.000 0.970 284 T CB 1.454 70.355 68.868 0.054 0.000 0.950 284 T HN 0.102 nan 8.240 nan 0.000 0.441 285 D N 2.694 123.127 120.400 0.054 0.000 3.278 285 D HA -0.091 4.550 4.640 0.002 0.000 0.233 285 D C -2.557 173.784 176.300 0.068 0.000 1.149 285 D CA -0.113 53.917 54.000 0.050 0.000 0.957 285 D CB -0.468 40.357 40.800 0.042 0.000 0.913 285 D HN 0.466 nan 8.370 nan 0.000 0.409 286 P HA 0.327 nan 4.420 nan 0.000 0.268 286 P C 1.122 178.474 177.300 0.086 0.000 1.204 286 P CA 1.101 64.249 63.100 0.081 0.000 0.768 286 P CB 0.854 32.569 31.700 0.025 0.000 0.842 287 G N 2.088 111.002 108.800 0.189 0.000 2.199 287 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 287 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 287 G C 0.419 175.380 174.900 0.101 0.000 0.982 287 G CA -0.324 44.908 45.100 0.220 0.000 0.632 287 G HN 0.641 nan 8.290 nan 0.000 0.529 288 N N 1.559 120.290 118.700 0.052 0.000 2.439 288 N HA 0.334 5.075 4.740 0.002 0.000 0.243 288 N C 1.740 177.119 175.510 -0.218 0.000 1.088 288 N CA 0.748 53.775 53.050 -0.039 0.000 0.940 288 N CB 0.824 39.310 38.487 -0.002 0.000 1.180 288 N HN 0.421 nan 8.380 nan 0.000 0.505 289 T N -0.044 114.271 114.554 -0.400 0.000 3.118 289 T HA 0.030 4.381 4.350 0.002 0.000 0.260 289 T C 1.003 175.406 174.700 -0.495 0.000 1.139 289 T CA 0.810 62.358 62.100 -0.921 0.000 1.085 289 T CB -0.002 68.538 68.868 -0.547 0.000 0.934 289 T HN 0.472 nan 8.240 nan 0.000 0.518 290 E N 0.307 120.373 120.200 -0.224 0.000 2.358 290 E HA 0.235 4.586 4.350 0.002 0.000 0.195 290 E C 0.103 176.682 176.600 -0.035 0.000 1.010 290 E CA 0.351 56.693 56.400 -0.097 0.000 0.856 290 E CB 0.151 29.817 29.700 -0.057 0.000 0.795 290 E HN 0.592 nan 8.360 nan 0.000 0.504 291 I N 1.279 121.838 120.570 -0.017 0.000 2.389 291 I HA 0.143 4.314 4.170 0.002 0.000 0.288 291 I C -0.725 175.504 176.117 0.188 0.000 0.999 291 I CA -0.736 60.603 61.300 0.065 0.000 1.129 291 I CB 1.696 39.729 38.000 0.054 0.000 1.288 291 I HN -0.209 nan 8.210 nan 0.000 0.444 292 D N 4.887 125.394 120.400 0.179 0.000 2.473 292 D HA 0.228 4.869 4.640 0.002 0.000 0.226 292 D C 0.329 176.693 176.300 0.107 0.000 1.089 292 D CA -0.176 53.936 54.000 0.186 0.000 0.883 292 D CB 0.910 41.778 40.800 0.112 0.000 1.029 292 D HN 0.586 nan 8.370 nan 0.000 0.517 293 T N 0.261 114.889 114.554 0.123 0.000 3.331 293 T HA 0.331 4.682 4.350 0.002 0.000 0.282 293 T C 0.752 175.523 174.700 0.119 0.000 1.010 293 T CA -0.691 61.471 62.100 0.103 0.000 0.928 293 T CB -0.049 68.877 68.868 0.096 0.000 1.154 293 T HN 0.099 nan 8.240 nan 0.000 0.516 294 R N 1.380 121.949 120.500 0.115 0.000 2.623 294 R HA 0.310 4.651 4.340 0.002 0.000 0.271 294 R C 1.616 178.082 176.300 0.276 0.000 1.043 294 R CA 0.537 56.749 56.100 0.187 0.000 1.083 294 R CB 0.487 30.921 30.300 0.224 0.000 0.974 294 R HN 0.490 nan 8.270 nan 0.000 0.436 295 T N -0.919 113.738 114.554 0.173 0.000 3.037 295 T HA 0.215 4.566 4.350 0.002 0.000 0.251 295 T C 1.165 175.703 174.700 -0.270 0.000 1.079 295 T CA 0.119 62.261 62.100 0.070 0.000 1.067 295 T CB 0.200 69.088 68.868 0.034 0.000 0.948 295 T HN 0.852 nan 8.240 nan 0.000 0.496 296 G N 2.109 110.569 108.800 -0.567 0.000 2.601 296 G HA2 -0.207 3.754 3.960 0.002 0.000 0.252 296 G HA3 -0.207 3.754 3.960 0.002 0.000 0.252 296 G C -0.330 174.243 174.900 -0.545 0.000 1.294 296 G CA -0.297 44.029 45.100 -1.291 0.000 0.912 296 G HN 0.647 nan 8.290 nan 0.000 0.574 297 L N 2.557 123.492 121.223 -0.480 0.000 2.384 297 L HA 0.229 4.570 4.340 0.002 0.000 0.258 297 L C 1.614 178.576 176.870 0.154 0.000 1.266 297 L CA 0.309 55.086 54.840 -0.105 0.000 1.162 297 L CB -0.342 41.638 42.059 -0.131 0.000 1.375 297 L HN 0.689 nan 8.230 nan 0.000 0.420 298 N N 0.712 119.494 118.700 0.136 0.000 2.227 298 N HA -0.004 4.737 4.740 0.002 0.000 0.196 298 N C 0.267 176.021 175.510 0.407 0.000 1.142 298 N CA -0.252 52.965 53.050 0.279 0.000 0.887 298 N CB 0.579 39.135 38.487 0.115 0.000 1.022 298 N HN 0.342 nan 8.380 nan 0.000 0.500 299 K N 1.464 122.071 120.400 0.346 0.000 2.174 299 K HA 0.178 4.499 4.320 0.002 0.000 0.275 299 K C -0.070 176.758 176.600 0.380 0.000 1.015 299 K CA -0.397 56.057 56.287 0.277 0.000 0.933 299 K CB 1.424 34.041 32.500 0.195 0.000 1.025 299 K HN 0.189 nan 8.250 nan 0.000 0.463 300 E N 2.307 122.654 120.200 0.245 0.000 2.436 300 E HA -0.016 4.334 4.350 0.002 0.000 0.262 300 E C -0.246 176.503 176.600 0.250 0.000 1.063 300 E CA 0.618 57.157 56.400 0.230 0.000 0.944 300 E CB 0.519 30.272 29.700 0.088 0.000 0.950 300 E HN 0.287 nan 8.360 nan 0.000 0.444 301 M N 1.622 121.381 119.600 0.265 0.000 2.501 301 M HA 0.242 4.723 4.480 0.002 0.000 0.293 301 M C -1.059 175.292 176.300 0.085 0.000 1.192 301 M CA -1.010 54.389 55.300 0.165 0.000 0.886 301 M CB 2.136 34.822 32.600 0.143 0.000 1.710 301 M HN 0.288 nan 8.290 nan 0.000 0.457 302 D N 2.464 122.872 120.400 0.013 0.000 2.382 302 D HA 0.347 4.988 4.640 0.002 0.000 0.245 302 D C -0.375 175.867 176.300 -0.097 0.000 1.120 302 D CA 0.209 54.179 54.000 -0.049 0.000 0.890 302 D CB 1.140 41.887 40.800 -0.089 0.000 1.201 302 D HN 0.419 nan 8.370 nan 0.000 0.433 303 I N 2.444 122.988 120.570 -0.043 0.000 2.395 303 I HA 0.232 4.403 4.170 0.002 0.000 0.289 303 I C 0.301 176.381 176.117 -0.062 0.000 1.023 303 I CA -0.242 61.057 61.300 -0.001 0.000 1.350 303 I CB 0.616 38.712 38.000 0.160 0.000 1.409 303 I HN 0.057 nan 8.210 nan 0.000 0.507 304 I N 7.285 127.690 120.570 -0.275 0.000 2.498 304 I HA 0.465 4.636 4.170 0.002 0.000 0.290 304 I C -0.656 175.365 176.117 -0.161 0.000 1.032 304 I CA -0.532 60.530 61.300 -0.397 0.000 1.073 304 I CB 2.213 39.581 38.000 -1.054 0.000 1.251 304 I HN 0.380 nan 8.210 nan 0.000 0.426 305 I N 6.154 126.711 120.570 -0.021 0.000 2.447 305 I HA 0.413 4.584 4.170 0.002 0.000 0.287 305 I C -0.767 175.423 176.117 0.123 0.000 1.023 305 I CA -0.367 61.005 61.300 0.119 0.000 1.083 305 I CB 1.627 39.631 38.000 0.006 0.000 1.245 305 I HN 0.681 nan 8.210 nan 0.000 0.434 306 N N 3.275 122.134 118.700 0.266 0.000 3.039 306 N HA 0.584 5.325 4.740 0.002 0.000 0.257 306 N C -0.944 174.668 175.510 0.170 0.000 1.497 306 N CA -0.695 52.465 53.050 0.183 0.000 0.861 306 N CB 1.661 40.214 38.487 0.110 0.000 1.479 306 N HN 0.432 nan 8.380 nan 0.000 0.547 307 T N -3.276 111.373 114.554 0.157 0.000 2.924 307 T HA 0.773 5.124 4.350 0.002 0.000 0.291 307 T C -0.849 173.930 174.700 0.132 0.000 1.045 307 T CA -0.634 61.481 62.100 0.024 0.000 1.015 307 T CB 1.813 70.669 68.868 -0.020 0.000 1.103 307 T HN 0.579 nan 8.240 nan 0.000 0.496 308 E N 0.407 120.598 120.200 -0.015 0.000 2.321 308 E HA 0.243 4.594 4.350 0.002 0.000 0.278 308 E C -1.700 174.835 176.600 -0.109 0.000 0.902 308 E CA -0.758 55.606 56.400 -0.061 0.000 0.758 308 E CB 2.184 31.860 29.700 -0.040 0.000 1.213 308 E HN 0.768 nan 8.360 nan 0.000 0.426 309 D N 2.941 123.239 120.400 -0.170 0.000 2.313 309 D HA 0.088 4.729 4.640 0.002 0.000 0.239 309 D C -0.906 175.306 176.300 -0.146 0.000 1.142 309 D CA -0.005 53.904 54.000 -0.152 0.000 0.847 309 D CB 0.899 41.594 40.800 -0.175 0.000 1.082 309 D HN 0.355 nan 8.370 nan 0.000 0.480 310 Q N 2.276 122.023 119.800 -0.088 0.000 2.245 310 Q HA 0.209 4.550 4.340 0.002 0.000 0.256 310 Q C 1.198 177.175 176.000 -0.039 0.000 0.942 310 Q CA -0.765 55.042 55.803 0.006 0.000 0.896 310 Q CB 1.918 30.785 28.738 0.214 0.000 1.272 310 Q HN 0.401 nan 8.270 nan 0.000 0.442 311 T N 1.400 115.989 114.554 0.058 0.000 2.720 311 T HA -0.161 4.190 4.350 0.002 0.000 0.268 311 T C 1.373 176.115 174.700 0.070 0.000 1.037 311 T CA 1.723 63.848 62.100 0.042 0.000 1.144 311 T CB -0.184 68.731 68.868 0.078 0.000 0.864 311 T HN 0.802 nan 8.240 nan 0.000 0.444 312 W N 2.556 123.844 121.300 -0.020 0.000 2.424 312 W HA -0.021 4.640 4.660 0.001 0.000 0.264 312 W C 1.390 177.890 176.519 -0.031 0.000 1.229 312 W CA 0.426 57.762 57.345 -0.015 0.000 1.208 312 W CB -0.775 28.690 29.460 0.008 0.000 1.127 312 W HN 0.287 nan 8.180 nan 0.000 0.588 313 R N 0.757 120.869 120.500 -0.646 0.000 2.123 313 R HA -0.017 4.324 4.340 0.002 0.000 0.209 313 R C 2.622 178.726 176.300 -0.326 0.000 1.078 313 R CA 1.456 57.169 56.100 -0.646 0.000 1.028 313 R CB -0.585 29.239 30.300 -0.792 0.000 0.939 313 R HN 0.151 nan 8.270 nan 0.000 0.463 314 S N 0.352 115.910 115.700 -0.236 0.000 2.478 314 S HA 0.020 4.491 4.470 0.002 0.000 0.222 314 S C 0.804 175.323 174.600 -0.135 0.000 1.008 314 S CA -0.029 58.069 58.200 -0.171 0.000 0.928 314 S CB 0.290 63.404 63.200 -0.143 0.000 0.781 314 S HN 0.126 nan 8.310 nan 0.000 0.518 315 S N 2.495 118.132 115.700 -0.106 0.000 2.279 315 S HA 0.477 4.948 4.470 0.002 0.000 0.176 315 S C -3.052 171.525 174.600 -0.038 0.000 1.554 315 S CA -1.316 56.840 58.200 -0.073 0.000 1.242 315 S CB 0.994 64.165 63.200 -0.049 0.000 1.163 315 S HN 0.230 nan 8.310 nan 0.000 0.449 316 P HA 0.243 nan 4.420 nan 0.000 0.271 316 P C 1.041 178.353 177.300 0.021 0.000 1.218 316 P CA -0.285 62.816 63.100 0.002 0.000 0.780 316 P CB 0.812 32.485 31.700 -0.045 0.000 0.901 317 A N 3.045 125.903 122.820 0.064 0.000 1.986 317 A HA -0.226 4.095 4.320 0.002 0.000 0.220 317 A C 2.266 179.862 177.584 0.021 0.000 1.171 317 A CA 2.441 54.507 52.037 0.048 0.000 0.640 317 A CB -1.699 17.341 19.000 0.068 0.000 0.811 317 A HN 0.684 nan 8.150 nan 0.000 0.451 318 S N -1.553 114.155 115.700 0.013 0.000 2.419 318 S HA 0.198 4.669 4.470 0.002 0.000 0.233 318 S C 1.748 176.332 174.600 -0.025 0.000 1.016 318 S CA 1.478 59.673 58.200 -0.008 0.000 0.974 318 S CB -0.807 62.382 63.200 -0.019 0.000 0.786 318 S HN 2.068 nan 8.310 nan 0.000 0.492 319 G N 0.531 109.311 108.800 -0.034 0.000 2.184 319 G HA2 -0.232 3.729 3.960 0.002 0.000 0.264 319 G HA3 -0.232 3.729 3.960 0.002 0.000 0.264 319 G C -0.064 174.796 174.900 -0.066 0.000 0.975 319 G CA 0.446 45.519 45.100 -0.045 0.000 0.642 319 G HN 0.581 nan 8.290 nan 0.000 0.536 320 L N -0.116 121.059 121.223 -0.081 0.000 2.307 320 L HA 0.455 4.796 4.340 0.002 0.000 0.282 320 L C 1.614 178.396 176.870 -0.147 0.000 1.051 320 L CA -0.780 54.001 54.840 -0.099 0.000 0.804 320 L CB 1.544 43.548 42.059 -0.092 0.000 1.197 320 L HN 0.099 nan 8.230 nan 0.000 0.431 321 Q N 1.243 120.960 119.800 -0.138 0.000 2.226 321 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 321 Q C 1.929 177.787 176.000 -0.237 0.000 0.975 321 Q CA 1.885 57.586 55.803 -0.170 0.000 0.866 321 Q CB 0.097 28.762 28.738 -0.122 0.000 0.915 321 Q HN 0.810 nan 8.270 nan 0.000 0.440 322 S N -0.823 114.753 115.700 -0.207 0.000 2.489 322 S HA 0.028 4.499 4.470 0.002 0.000 0.228 322 S C 0.984 175.371 174.600 -0.354 0.000 0.995 322 S CA 0.619 58.681 58.200 -0.230 0.000 0.934 322 S CB -0.040 63.078 63.200 -0.137 0.000 0.771 322 S HN 0.358 nan 8.310 nan 0.000 0.522 323 N N 1.339 119.810 118.700 -0.382 0.000 2.235 323 N HA 0.123 4.864 4.740 0.002 0.000 0.209 323 N C -0.754 174.263 175.510 -0.821 0.000 1.122 323 N CA 0.170 52.923 53.050 -0.495 0.000 0.845 323 N CB 0.741 39.129 38.487 -0.164 0.000 1.004 323 N HN 0.283 nan 8.380 nan 0.000 0.499 324 T N 1.401 115.462 114.554 -0.822 0.000 2.753 324 T HA 0.298 4.649 4.350 0.002 0.000 0.297 324 T C -0.717 173.558 174.700 -0.708 0.000 0.981 324 T CA -0.154 61.583 62.100 -0.604 0.000 0.956 324 T CB 0.036 68.701 68.868 -0.338 0.000 0.936 324 T HN 0.029 nan 8.240 nan 0.000 0.463 325 Y N 1.982 122.133 120.300 -0.250 0.000 2.686 325 Y HA 0.569 5.120 4.550 0.001 0.000 0.331 325 Y C 0.667 176.442 175.900 -0.210 0.000 0.996 325 Y CA -0.837 57.132 58.100 -0.218 0.000 1.293 325 Y CB 1.446 39.729 38.460 -0.295 0.000 1.092 325 Y HN 0.524 nan 8.280 nan 0.000 0.524 326 T N 3.219 117.747 114.554 -0.044 0.000 2.932 326 T HA 0.473 4.824 4.350 0.002 0.000 0.318 326 T C -3.158 171.516 174.700 -0.043 0.000 1.265 326 T CA -2.254 59.807 62.100 -0.066 0.000 1.036 326 T CB 1.632 70.436 68.868 -0.106 0.000 1.209 326 T HN 0.036 nan 8.240 nan 0.000 0.484 327 P HA 0.213 nan 4.420 nan 0.000 0.267 327 P C 0.057 177.345 177.300 -0.020 0.000 1.209 327 P CA -0.072 63.017 63.100 -0.019 0.000 0.763 327 P CB 0.274 31.963 31.700 -0.019 0.000 0.816 328 T N -0.661 113.891 114.554 -0.004 0.000 2.766 328 T HA 0.105 4.455 4.350 0.002 0.000 0.295 328 T C 0.952 175.654 174.700 0.004 0.000 1.024 328 T CA -0.363 61.735 62.100 -0.002 0.000 1.018 328 T CB 0.538 69.413 68.868 0.012 0.000 1.002 328 T HN 0.232 nan 8.240 nan 0.000 0.532 329 D N 0.352 120.753 120.400 0.002 0.000 2.117 329 D HA -0.115 4.525 4.640 0.002 0.000 0.197 329 D C 1.999 178.309 176.300 0.017 0.000 0.987 329 D CA 1.170 55.173 54.000 0.006 0.000 0.829 329 D CB -0.429 40.372 40.800 0.002 0.000 0.961 329 D HN 0.660 nan 8.370 nan 0.000 0.460 330 N N 1.142 119.854 118.700 0.019 0.000 2.069 330 N HA -0.178 4.563 4.740 0.002 0.000 0.191 330 N C 1.529 177.058 175.510 0.033 0.000 1.031 330 N CA 1.319 54.384 53.050 0.025 0.000 0.852 330 N CB -0.033 38.470 38.487 0.027 0.000 1.018 330 N HN 0.183 nan 8.380 nan 0.000 0.423 331 E N -0.388 119.835 120.200 0.038 0.000 2.118 331 E HA -0.141 4.210 4.350 0.002 0.000 0.195 331 E C 1.865 178.489 176.600 0.041 0.000 0.992 331 E CA 0.892 57.319 56.400 0.045 0.000 0.804 331 E CB -0.125 29.604 29.700 0.048 0.000 0.741 331 E HN 0.422 nan 8.360 nan 0.000 0.458 332 L N 0.714 121.958 121.223 0.036 0.000 2.291 332 L HA -0.107 4.234 4.340 0.002 0.000 0.214 332 L C 2.500 179.406 176.870 0.059 0.000 1.120 332 L CA 0.844 55.712 54.840 0.046 0.000 0.799 332 L CB -0.304 41.775 42.059 0.033 0.000 0.925 332 L HN 0.173 nan 8.230 nan 0.000 0.446 333 S N -1.133 114.595 115.700 0.046 0.000 2.447 333 S HA -0.121 4.349 4.470 0.002 0.000 0.233 333 S C 1.153 175.779 174.600 0.043 0.000 1.006 333 S CA 0.273 58.500 58.200 0.044 0.000 0.957 333 S CB -0.428 62.791 63.200 0.031 0.000 0.773 333 S HN 0.383 nan 8.310 nan 0.000 0.507 334 N N 1.887 120.613 118.700 0.044 0.000 2.482 334 N HA 0.159 4.900 4.740 0.002 0.000 0.242 334 N C 0.802 176.348 175.510 0.059 0.000 1.100 334 N CA -0.244 52.832 53.050 0.042 0.000 0.946 334 N CB 0.315 38.825 38.487 0.037 0.000 1.227 334 N HN 0.201 nan 8.380 nan 0.000 0.508 335 I N 2.079 122.684 120.570 0.059 0.000 2.315 335 I HA -0.202 3.969 4.170 0.002 0.000 0.248 335 I C 2.004 178.167 176.117 0.077 0.000 1.117 335 I CA 0.975 62.326 61.300 0.085 0.000 1.404 335 I CB -0.696 37.319 38.000 0.025 0.000 1.071 335 I HN 0.531 nan 8.210 nan 0.000 0.419 336 E N 1.648 121.874 120.200 0.044 0.000 2.106 336 E HA -0.199 4.152 4.350 0.002 0.000 0.192 336 E C 1.877 178.510 176.600 0.055 0.000 0.984 336 E CA 1.245 57.670 56.400 0.042 0.000 0.806 336 E CB -0.059 29.657 29.700 0.026 0.000 0.750 336 E HN 0.309 nan 8.360 nan 0.000 0.458 337 N N 0.787 119.519 118.700 0.052 0.000 2.205 337 N HA -0.124 4.617 4.740 0.002 0.000 0.186 337 N C 0.319 175.864 175.510 0.058 0.000 1.015 337 N CA 1.072 54.151 53.050 0.049 0.000 0.862 337 N CB -0.185 38.328 38.487 0.044 0.000 0.986 337 N HN 0.260 nan 8.380 nan 0.000 0.429 338 N N -0.173 118.579 118.700 0.087 0.000 2.328 338 N HA 0.072 4.812 4.740 0.002 0.000 0.247 338 N C -0.667 174.953 175.510 0.183 0.000 1.165 338 N CA 0.141 53.256 53.050 0.109 0.000 0.873 338 N CB 0.853 39.406 38.487 0.109 0.000 1.125 338 N HN -0.029 nan 8.380 nan 0.000 0.513 339 T N 1.213 115.869 114.554 0.170 0.000 2.772 339 T HA 0.250 4.601 4.350 0.002 0.000 0.288 339 T C -0.689 174.132 174.700 0.202 0.000 0.994 339 T CA -0.404 61.822 62.100 0.210 0.000 0.951 339 T CB 0.929 69.885 68.868 0.147 0.000 0.933 339 T HN 0.005 nan 8.240 nan 0.000 0.447 340 F N 3.358 123.322 119.950 0.023 0.000 2.411 340 F HA 0.644 5.172 4.527 0.002 0.000 0.350 340 F C 0.474 176.230 175.800 -0.074 0.000 1.114 340 F CA -1.454 56.520 58.000 -0.042 0.000 1.135 340 F CB 0.534 39.511 39.000 -0.039 0.000 1.120 340 F HN 0.578 nan 8.300 nan 0.000 0.495 341 G N 5.133 113.746 108.800 -0.311 0.000 2.416 341 G HA2 0.565 4.526 3.960 0.002 0.000 0.324 341 G HA3 0.565 4.526 3.960 0.002 0.000 0.324 341 G C -1.964 172.655 174.900 -0.469 0.000 1.194 341 G CA -0.643 44.251 45.100 -0.344 0.000 0.922 341 G HN 0.546 nan 8.290 nan 0.000 0.467 342 V N 2.769 122.413 119.914 -0.451 0.000 2.376 342 V HA 0.158 4.279 4.120 0.002 0.000 0.287 342 V C 0.619 176.612 176.094 -0.169 0.000 1.015 342 V CA -0.486 61.624 62.300 -0.317 0.000 0.834 342 V CB 1.384 32.929 31.823 -0.464 0.000 1.001 342 V HN 0.871 nan 8.190 nan 0.000 0.428 343 D N 4.664 125.007 120.400 -0.094 0.000 2.097 343 D HA -0.031 4.610 4.640 0.002 0.000 0.197 343 D C 0.376 176.716 176.300 0.068 0.000 0.984 343 D CA 1.543 55.415 54.000 -0.213 0.000 0.826 343 D CB 0.426 40.885 40.800 -0.568 0.000 0.973 343 D HN 0.629 nan 8.370 nan 0.000 0.460 344 W N -1.086 120.297 121.300 0.139 0.000 3.066 344 W HA 0.494 5.155 4.660 0.001 0.000 0.330 344 W C -1.576 175.127 176.519 0.307 0.000 1.253 344 W CA -1.121 56.329 57.345 0.175 0.000 1.187 344 W CB 0.200 29.617 29.460 -0.072 0.000 1.434 344 W HN -0.203 nan 8.180 nan 0.000 0.572 345 I N 3.251 124.297 120.570 0.793 0.000 2.478 345 I HA 0.475 4.646 4.170 0.002 0.000 0.287 345 I C -0.613 175.914 176.117 0.682 0.000 1.042 345 I CA -0.883 60.839 61.300 0.704 0.000 1.067 345 I CB 1.339 39.657 38.000 0.529 0.000 1.233 345 I HN 0.534 nan 8.210 nan 0.000 0.431 346 R N 6.659 127.528 120.500 0.615 0.000 2.670 346 R HA 0.796 5.137 4.340 0.002 0.000 0.289 346 R C -1.857 174.503 176.300 0.101 0.000 0.965 346 R CA -0.859 55.411 56.100 0.283 0.000 0.899 346 R CB 2.071 32.502 30.300 0.218 0.000 1.173 346 R HN 0.471 nan 8.270 nan 0.000 0.456 347 I N 2.460 122.888 120.570 -0.237 0.000 2.466 347 I HA 0.373 4.544 4.170 0.002 0.000 0.289 347 I C -1.268 174.622 176.117 -0.378 0.000 1.026 347 I CA -0.618 60.583 61.300 -0.165 0.000 1.078 347 I CB 1.738 39.645 38.000 -0.155 0.000 1.249 347 I HN 0.548 nan 8.210 nan 0.000 0.429 348 Y N 4.565 124.882 120.300 0.028 0.000 2.499 348 Y HA 0.610 5.161 4.550 0.002 0.000 0.347 348 Y C -0.101 175.968 175.900 0.282 0.000 0.987 348 Y CA -0.913 57.262 58.100 0.125 0.000 1.044 348 Y CB 2.048 40.582 38.460 0.123 0.000 1.245 348 Y HN 0.268 nan 8.280 nan 0.000 0.461 349 K N 3.707 124.358 120.400 0.419 0.000 2.259 349 K HA 0.429 4.750 4.320 0.002 0.000 0.252 349 K C -2.969 173.790 176.600 0.265 0.000 0.936 349 K CA -2.056 54.424 56.287 0.320 0.000 0.810 349 K CB 2.162 34.727 32.500 0.108 0.000 1.143 349 K HN 0.293 nan 8.250 nan 0.000 0.427 350 P HA 0.088 nan 4.420 nan 0.000 0.282 350 P C -0.545 176.656 177.300 -0.164 0.000 1.262 350 P CA -0.387 62.521 63.100 -0.319 0.000 0.773 350 P CB 0.896 32.305 31.700 -0.484 0.000 0.879 351 V N 0.110 119.925 119.914 -0.165 0.000 2.914 351 V HA 0.488 4.609 4.120 0.002 0.000 0.314 351 V C 0.006 176.028 176.094 -0.120 0.000 1.084 351 V CA -1.303 60.933 62.300 -0.107 0.000 0.963 351 V CB 1.889 33.678 31.823 -0.057 0.000 1.025 351 V HN 0.352 nan 8.190 nan 0.000 0.432 352 E N 2.138 122.283 120.200 -0.091 0.000 2.480 352 E HA 0.094 4.445 4.350 0.002 0.000 0.258 352 E C -0.215 176.341 176.600 -0.073 0.000 0.984 352 E CA 0.153 56.504 56.400 -0.082 0.000 0.930 352 E CB 0.593 30.256 29.700 -0.062 0.000 0.936 352 E HN 0.525 nan 8.360 nan 0.000 0.466 353 K N 2.721 123.074 120.400 -0.078 0.000 2.382 353 K HA 0.081 4.402 4.320 0.002 0.000 0.275 353 K C -0.186 176.385 176.600 -0.048 0.000 1.009 353 K CA -0.349 55.900 56.287 -0.063 0.000 0.970 353 K CB 0.500 32.961 32.500 -0.066 0.000 0.934 353 K HN 0.181 nan 8.250 nan 0.000 0.479 354 L N 0.000 121.199 121.223 -0.040 0.000 2.949 354 L HA 0.000 4.341 4.340 0.002 0.000 0.249 354 L CA 0.000 54.821 54.840 -0.033 0.000 0.813 354 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502