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 1js9_1_A DATA FIRST_RESID 41 DATA SEQUENCE KAIKAIAGYS ISKWEASSDA ITAKATNAMS ITLPHELSSE KNKELKVGRV DATA SEQUENCE LLWLGLLPSV AGRIKACVAE KQAQAEAAFQ VALAVADSSK EVVAAMYTDA DATA SEQUENCE FRGATLGDLL NLQIYLYASE AVPAKAVVVH LEVEHVRPTF DDFFTPVYR 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.583 176.600 -0.028 0.000 0.988 41 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 41 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 42 A N 1.187 123.991 122.820 -0.027 0.000 2.985 42 A HA 0.935 5.255 4.320 -0.000 0.000 0.248 42 A C -1.327 176.239 177.584 -0.029 0.000 1.195 42 A CA -0.440 51.579 52.037 -0.030 0.000 0.798 42 A CB 0.642 19.627 19.000 -0.024 0.000 1.376 42 A HN 0.541 nan 8.150 nan 0.000 0.574 43 I N -1.586 118.968 120.570 -0.026 0.000 3.006 43 I HA 0.812 4.982 4.170 -0.000 0.000 0.306 43 I C -1.254 174.855 176.117 -0.014 0.000 1.250 43 I CA -0.491 60.796 61.300 -0.022 0.000 0.996 43 I CB 2.234 40.217 38.000 -0.028 0.000 1.261 43 I HN 0.708 nan 8.210 nan 0.000 0.442 44 K N 4.354 124.748 120.400 -0.011 0.000 2.443 44 K HA 0.957 5.277 4.320 -0.000 0.000 0.251 44 K C -0.984 175.614 176.600 -0.004 0.000 0.972 44 K CA -0.024 56.260 56.287 -0.005 0.000 0.833 44 K CB 2.002 34.499 32.500 -0.005 0.000 1.317 44 K HN 0.918 nan 8.250 nan 0.000 0.441 45 A N 2.843 125.666 122.820 0.005 0.000 2.710 45 A HA 0.660 4.980 4.320 -0.000 0.000 0.253 45 A C -0.137 177.444 177.584 -0.004 0.000 1.658 45 A CA -0.437 51.604 52.037 0.007 0.000 0.851 45 A CB -0.093 18.926 19.000 0.032 0.000 1.658 45 A HN 0.638 nan 8.150 nan 0.000 0.585 46 I N -1.781 118.794 120.570 0.009 0.000 3.237 46 I HA 0.521 4.691 4.170 -0.000 0.000 0.308 46 I C 0.591 176.773 176.117 0.107 0.000 1.093 46 I CA -1.028 60.275 61.300 0.004 0.000 1.001 46 I CB 1.721 39.614 38.000 -0.178 0.000 1.245 46 I HN 0.652 nan 8.210 nan 0.000 0.485 47 A N 1.110 124.003 122.820 0.122 0.000 2.488 47 A HA 0.421 4.741 4.320 -0.000 0.000 0.249 47 A C 1.051 178.759 177.584 0.206 0.000 1.083 47 A CA 0.479 52.596 52.037 0.133 0.000 0.768 47 A CB -0.536 18.526 19.000 0.102 0.000 1.017 47 A HN 1.220 nan 8.150 nan 0.000 0.496 48 G N 0.594 109.456 108.800 0.104 0.000 2.337 48 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.290 48 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.290 48 G C -0.135 174.743 174.900 -0.036 0.000 1.003 48 G CA 1.279 46.398 45.100 0.032 0.000 0.825 48 G HN 0.790 nan 8.290 nan 0.000 0.509 49 Y N -0.174 120.102 120.300 -0.040 0.000 2.364 49 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 49 Y C 0.527 176.339 175.900 -0.146 0.000 0.975 49 Y CA -0.260 57.787 58.100 -0.089 0.000 1.089 49 Y CB 2.152 40.581 38.460 -0.052 0.000 1.192 49 Y HN 0.157 nan 8.280 nan 0.000 0.454 50 S N 3.538 119.114 115.700 -0.206 0.000 2.651 50 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 50 S C -0.999 173.437 174.600 -0.273 0.000 1.141 50 S CA -0.566 57.476 58.200 -0.263 0.000 1.027 50 S CB 0.456 63.444 63.200 -0.354 0.000 1.043 50 S HN 0.465 nan 8.310 nan 0.000 0.530 51 I N 3.395 123.945 120.570 -0.034 0.000 2.464 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.277 51 I C -0.183 176.071 176.117 0.228 0.000 1.040 51 I CA -0.189 61.178 61.300 0.111 0.000 1.153 51 I CB 0.738 38.799 38.000 0.102 0.000 1.274 51 I HN 0.430 nan 8.210 nan 0.000 0.469 52 S N 6.365 122.319 115.700 0.424 0.000 2.475 52 S HA 0.549 5.019 4.470 -0.000 0.000 0.281 52 S C 0.089 174.948 174.600 0.432 0.000 1.198 52 S CA -0.495 57.967 58.200 0.437 0.000 1.063 52 S CB 1.261 64.744 63.200 0.471 0.000 0.972 52 S HN 0.440 nan 8.310 nan 0.000 0.486 53 K N 1.737 122.374 120.400 0.395 0.000 2.346 53 K HA 0.834 5.154 4.320 -0.000 0.000 0.238 53 K C -1.086 175.827 176.600 0.522 0.000 1.039 53 K CA -0.887 55.595 56.287 0.326 0.000 0.861 53 K CB 1.681 34.315 32.500 0.223 0.000 1.278 53 K HN 0.734 nan 8.250 nan 0.000 0.460 54 W N -0.529 120.830 121.300 0.099 0.000 3.202 54 W HA 0.209 4.869 4.660 -0.000 0.000 0.344 54 W C -1.989 174.507 176.519 -0.039 0.000 0.895 54 W CA -0.790 56.581 57.345 0.043 0.000 0.943 54 W CB 0.099 29.562 29.460 0.005 0.000 1.445 54 W HN 0.572 nan 8.180 nan 0.000 0.534 55 E N 2.324 122.483 120.200 -0.068 0.000 2.339 55 E HA 0.825 5.175 4.350 -0.000 0.000 0.262 55 E C -1.383 175.159 176.600 -0.097 0.000 0.934 55 E CA -0.912 55.260 56.400 -0.379 0.000 0.802 55 E CB 2.078 31.381 29.700 -0.661 0.000 1.275 55 E HN 1.290 nan 8.360 nan 0.000 0.427 56 A N 0.879 123.573 122.820 -0.210 0.000 2.375 56 A HA 0.416 4.736 4.320 -0.000 0.000 0.295 56 A C -0.290 177.212 177.584 -0.136 0.000 1.066 56 A CA -0.466 51.522 52.037 -0.081 0.000 0.722 56 A CB 1.340 20.319 19.000 -0.035 0.000 1.206 56 A HN 0.617 nan 8.150 nan 0.000 0.435 57 S N 2.426 118.071 115.700 -0.091 0.000 2.549 57 S HA 0.361 4.831 4.470 -0.000 0.000 0.283 57 S C 0.762 175.316 174.600 -0.077 0.000 1.320 57 S CA 0.410 58.557 58.200 -0.088 0.000 1.058 57 S CB 0.294 63.459 63.200 -0.058 0.000 0.882 57 S HN 1.900 nan 8.310 nan 0.000 0.498 58 S N 2.985 118.639 115.700 -0.077 0.000 2.576 58 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 58 S C -0.844 173.729 174.600 -0.045 0.000 1.339 58 S CA -0.581 57.582 58.200 -0.061 0.000 1.039 58 S CB 0.049 63.214 63.200 -0.057 0.000 0.902 58 S HN 0.784 nan 8.310 nan 0.000 0.516 59 D N 2.126 122.503 120.400 -0.038 0.000 2.193 59 D HA 0.576 5.216 4.640 -0.000 0.000 0.244 59 D C 0.241 176.526 176.300 -0.026 0.000 1.064 59 D CA -0.518 53.464 54.000 -0.029 0.000 0.845 59 D CB 1.110 41.894 40.800 -0.026 0.000 1.148 59 D HN 0.765 nan 8.370 nan 0.000 0.464 60 A N 1.375 124.181 122.820 -0.024 0.000 2.613 60 A HA 0.367 4.687 4.320 -0.000 0.000 0.230 60 A C 0.203 177.775 177.584 -0.021 0.000 1.051 60 A CA 0.212 52.235 52.037 -0.023 0.000 0.754 60 A CB -0.531 18.457 19.000 -0.020 0.000 0.979 60 A HN 0.718 nan 8.150 nan 0.000 0.510 61 I N -1.703 118.852 120.570 -0.026 0.000 3.174 61 I HA 0.787 4.957 4.170 -0.000 0.000 0.313 61 I C 0.064 176.163 176.117 -0.030 0.000 1.155 61 I CA -0.418 60.868 61.300 -0.023 0.000 0.977 61 I CB 1.749 39.732 38.000 -0.027 0.000 1.248 61 I HN 0.643 nan 8.210 nan 0.000 0.453 62 T N 1.298 115.839 114.554 -0.023 0.000 2.902 62 T HA 0.820 5.170 4.350 -0.000 0.000 0.280 62 T C 0.213 174.883 174.700 -0.050 0.000 0.992 62 T CA -0.105 61.981 62.100 -0.024 0.000 1.015 62 T CB 0.876 69.742 68.868 -0.003 0.000 1.044 62 T HN 1.125 nan 8.240 nan 0.000 0.520 63 A N 2.442 125.232 122.820 -0.050 0.000 2.407 63 A HA 0.558 4.878 4.320 -0.000 0.000 0.248 63 A C 1.108 178.666 177.584 -0.043 0.000 1.082 63 A CA -0.111 51.879 52.037 -0.078 0.000 0.785 63 A CB -0.367 18.603 19.000 -0.050 0.000 1.020 63 A HN 1.098 nan 8.150 nan 0.000 0.489 64 K N -1.426 118.931 120.400 -0.073 0.000 3.507 64 K HA -0.231 4.089 4.320 -0.000 0.000 0.287 64 K C 0.637 177.382 176.600 0.240 0.000 0.922 64 K CA 2.038 58.426 56.287 0.170 0.000 1.216 64 K CB -2.343 30.242 32.500 0.141 0.000 1.428 64 K HN 1.475 nan 8.250 nan 0.000 0.453 65 A N 0.432 123.310 122.820 0.098 0.000 2.287 65 A HA 0.571 4.891 4.320 -0.000 0.000 0.273 65 A C 0.306 177.983 177.584 0.155 0.000 1.091 65 A CA 0.653 52.767 52.037 0.127 0.000 0.817 65 A CB 0.640 19.683 19.000 0.072 0.000 1.069 65 A HN 0.495 nan 8.150 nan 0.000 0.492 66 T N 0.210 114.887 114.554 0.204 0.000 2.881 66 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 66 T C -0.359 174.481 174.700 0.233 0.000 0.990 66 T CA -0.845 61.413 62.100 0.263 0.000 0.976 66 T CB 0.454 69.575 68.868 0.421 0.000 0.970 66 T HN 0.614 nan 8.240 nan 0.000 0.438 67 N N 1.900 120.702 118.700 0.171 0.000 2.431 67 N HA 0.881 5.621 4.740 -0.000 0.000 0.289 67 N C -0.323 175.243 175.510 0.093 0.000 1.277 67 N CA -0.420 52.696 53.050 0.111 0.000 0.972 67 N CB 0.867 39.382 38.487 0.045 0.000 1.143 67 N HN 1.099 nan 8.380 nan 0.000 0.578 68 A N -0.554 122.252 122.820 -0.023 0.000 2.602 68 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 68 A C -1.752 175.722 177.584 -0.184 0.000 1.114 68 A CA -0.694 51.209 52.037 -0.224 0.000 0.683 68 A CB 1.068 19.898 19.000 -0.284 0.000 1.281 68 A HN 0.577 nan 8.150 nan 0.000 0.416 69 M N 0.667 120.115 119.600 -0.254 0.000 2.265 69 M HA 0.399 4.879 4.480 -0.000 0.000 0.262 69 M C -0.319 175.886 176.300 -0.158 0.000 1.026 69 M CA -0.398 54.808 55.300 -0.157 0.000 0.987 69 M CB 1.192 33.721 32.600 -0.117 0.000 1.937 69 M HN 0.529 nan 8.290 nan 0.000 0.481 70 S N 2.394 118.028 115.700 -0.111 0.000 2.572 70 S HA 0.332 4.802 4.470 -0.000 0.000 0.262 70 S C 0.325 174.885 174.600 -0.067 0.000 1.375 70 S CA -0.208 57.939 58.200 -0.089 0.000 0.996 70 S CB 0.344 63.509 63.200 -0.058 0.000 0.892 70 S HN 0.574 nan 8.310 nan 0.000 0.562 71 I N 3.053 123.596 120.570 -0.045 0.000 2.416 71 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 71 I C 0.890 177.033 176.117 0.044 0.000 1.051 71 I CA -0.165 61.146 61.300 0.018 0.000 1.375 71 I CB -0.180 37.844 38.000 0.040 0.000 1.407 71 I HN 0.545 nan 8.210 nan 0.000 0.516 72 T N 5.769 120.392 114.554 0.115 0.000 3.781 72 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 72 T C 0.225 174.881 174.700 -0.073 0.000 1.277 72 T CA -0.482 61.651 62.100 0.054 0.000 1.136 72 T CB -0.444 68.494 68.868 0.117 0.000 1.202 72 T HN 0.482 nan 8.240 nan 0.000 0.884 73 L N 3.152 124.277 121.223 -0.163 0.000 2.461 73 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 73 L C -2.153 174.371 176.870 -0.577 0.000 1.197 73 L CA -1.879 52.720 54.840 -0.401 0.000 0.836 73 L CB 0.510 42.433 42.059 -0.227 0.000 1.105 73 L HN 0.225 nan 8.230 nan 0.000 0.477 74 P HA 0.118 nan 4.420 nan 0.000 0.276 74 P C -0.183 176.924 177.300 -0.320 0.000 1.253 74 P CA -0.026 62.714 63.100 -0.601 0.000 0.766 74 P CB 0.802 32.107 31.700 -0.659 0.000 0.845 75 H N 3.817 122.715 119.070 -0.286 0.000 2.297 75 H HA -0.284 4.272 4.556 0.000 0.000 0.289 75 H C 1.162 176.374 175.328 -0.194 0.000 1.105 75 H CA 2.554 58.478 56.048 -0.207 0.000 1.219 75 H CB -0.069 29.592 29.762 -0.168 0.000 1.351 75 H HN 0.391 nan 8.280 nan 0.000 0.481 76 E N 0.113 120.199 120.200 -0.189 0.000 2.253 76 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 76 E C 1.548 177.984 176.600 -0.275 0.000 1.014 76 E CA 1.733 58.000 56.400 -0.220 0.000 0.823 76 E CB -0.257 29.363 29.700 -0.134 0.000 0.736 76 E HN 0.727 nan 8.360 nan 0.000 0.478 77 L N -1.833 119.217 121.223 -0.288 0.000 2.959 77 L HA 0.392 4.732 4.340 -0.000 0.000 0.259 77 L C 1.236 177.950 176.870 -0.259 0.000 1.185 77 L CA -0.165 54.519 54.840 -0.259 0.000 0.998 77 L CB 0.560 42.457 42.059 -0.269 0.000 1.337 77 L HN -0.160 nan 8.230 nan 0.000 0.555 78 S N -0.206 115.305 115.700 -0.315 0.000 2.603 78 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 78 S C 1.104 175.565 174.600 -0.232 0.000 0.967 78 S CA 0.185 58.228 58.200 -0.262 0.000 0.920 78 S CB 0.005 63.044 63.200 -0.268 0.000 0.773 78 S HN 0.451 nan 8.310 nan 0.000 0.529 79 S N 1.981 117.530 115.700 -0.251 0.000 2.488 79 S HA 0.045 4.515 4.470 -0.000 0.000 0.278 79 S C 1.306 175.829 174.600 -0.128 0.000 1.259 79 S CA -0.524 57.563 58.200 -0.188 0.000 1.061 79 S CB 0.314 63.401 63.200 -0.188 0.000 0.910 79 S HN 0.314 nan 8.310 nan 0.000 0.491 80 E N 4.460 124.602 120.200 -0.098 0.000 2.253 80 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 80 E C 1.648 178.213 176.600 -0.060 0.000 1.014 80 E CA 1.082 57.440 56.400 -0.070 0.000 0.823 80 E CB -0.122 29.546 29.700 -0.053 0.000 0.736 80 E HN 0.641 nan 8.360 nan 0.000 0.478 81 K N 0.875 121.237 120.400 -0.063 0.000 1.977 81 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 81 K C 1.713 178.286 176.600 -0.045 0.000 1.051 81 K CA 1.696 57.955 56.287 -0.047 0.000 0.953 81 K CB -0.323 32.147 32.500 -0.050 0.000 0.727 81 K HN 0.315 nan 8.250 nan 0.000 0.445 82 N N 0.473 119.134 118.700 -0.065 0.000 2.424 82 N HA -0.077 4.663 4.740 -0.000 0.000 0.178 82 N C 1.607 177.072 175.510 -0.076 0.000 1.060 82 N CA 0.130 53.144 53.050 -0.060 0.000 0.901 82 N CB 0.058 38.502 38.487 -0.072 0.000 0.979 82 N HN 0.169 nan 8.380 nan 0.000 0.451 83 K N 1.358 121.704 120.400 -0.091 0.000 2.281 83 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 83 K C 0.267 176.832 176.600 -0.058 0.000 1.046 83 K CA 1.000 57.231 56.287 -0.092 0.000 0.938 83 K CB 0.113 32.554 32.500 -0.097 0.000 0.737 83 K HN 0.014 nan 8.250 nan 0.000 0.458 84 E N 1.019 121.193 120.200 -0.042 0.000 2.663 84 E HA 0.198 4.548 4.350 -0.000 0.000 0.240 84 E C -0.945 175.650 176.600 -0.009 0.000 1.227 84 E CA -0.168 56.219 56.400 -0.021 0.000 1.528 84 E CB 0.107 29.797 29.700 -0.017 0.000 1.472 84 E HN 0.141 nan 8.360 nan 0.000 0.433 85 L N 0.723 121.942 121.223 -0.007 0.000 2.335 85 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 85 L C 0.011 176.906 176.870 0.042 0.000 1.016 85 L CA -1.061 53.785 54.840 0.010 0.000 0.805 85 L CB 1.447 43.512 42.059 0.009 0.000 1.311 85 L HN 0.132 nan 8.230 nan 0.000 0.456 86 K N 1.125 121.559 120.400 0.057 0.000 2.183 86 K HA 0.463 4.783 4.320 -0.000 0.000 0.274 86 K C -0.602 176.133 176.600 0.226 0.000 1.009 86 K CA -0.609 55.751 56.287 0.121 0.000 0.888 86 K CB 1.856 34.429 32.500 0.122 0.000 1.078 86 K HN 0.367 nan 8.250 nan 0.000 0.459 87 V N -0.814 119.260 119.914 0.267 0.000 3.109 87 V HA 0.790 4.910 4.120 -0.000 0.000 0.317 87 V C 0.283 176.603 176.094 0.376 0.000 1.074 87 V CA -0.262 62.249 62.300 0.352 0.000 1.033 87 V CB 1.401 33.365 31.823 0.236 0.000 1.111 87 V HN 0.892 nan 8.190 nan 0.000 0.458 88 G N 1.425 110.400 108.800 0.291 0.000 3.211 88 G HA2 0.489 4.449 3.960 -0.000 0.000 0.167 88 G HA3 0.489 4.449 3.960 -0.000 0.000 0.167 88 G C -0.253 174.700 174.900 0.089 0.000 1.212 88 G CA -1.015 44.099 45.100 0.025 0.000 0.928 88 G HN 1.097 nan 8.290 nan 0.000 0.607 89 R N -0.448 120.061 120.500 0.016 0.000 2.543 89 R HA 0.520 4.860 4.340 -0.000 0.000 0.277 89 R C -1.323 175.065 176.300 0.146 0.000 1.074 89 R CA -0.043 56.109 56.100 0.086 0.000 1.076 89 R CB 1.058 31.373 30.300 0.026 0.000 0.993 89 R HN 0.203 nan 8.270 nan 0.000 0.459 90 V N 4.091 124.145 119.914 0.234 0.000 2.971 90 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 90 V C -0.607 175.666 176.094 0.299 0.000 1.130 90 V CA -1.089 61.350 62.300 0.232 0.000 0.964 90 V CB 2.042 33.991 31.823 0.210 0.000 1.029 90 V HN 0.755 nan 8.190 nan 0.000 0.427 91 L N 5.084 126.447 121.223 0.233 0.000 2.371 91 L HA 0.893 5.233 4.340 -0.000 0.000 0.262 91 L C -1.545 175.463 176.870 0.229 0.000 1.006 91 L CA -0.789 54.226 54.840 0.291 0.000 0.818 91 L CB 1.904 44.095 42.059 0.220 0.000 1.354 91 L HN 0.774 nan 8.230 nan 0.000 0.415 92 L N 2.583 123.974 121.223 0.280 0.000 2.386 92 L HA 0.895 5.235 4.340 -0.000 0.000 0.271 92 L C -1.055 176.000 176.870 0.309 0.000 0.993 92 L CA -0.308 54.644 54.840 0.187 0.000 0.819 92 L CB 2.050 44.157 42.059 0.080 0.000 1.294 92 L HN 0.866 nan 8.230 nan 0.000 0.414 93 W N 3.789 125.133 121.300 0.074 0.000 3.038 93 W HA 0.786 5.446 4.660 0.000 0.000 0.347 93 W C -2.457 174.141 176.519 0.131 0.000 1.219 93 W CA -1.305 56.089 57.345 0.083 0.000 1.142 93 W CB 1.289 30.773 29.460 0.040 0.000 1.484 93 W HN 0.684 nan 8.180 nan 0.000 0.586 94 L N 0.984 122.225 121.223 0.031 0.000 2.505 94 L HA 0.764 5.104 4.340 -0.000 0.000 0.266 94 L C -0.218 176.584 176.870 -0.114 0.000 0.954 94 L CA -0.975 53.708 54.840 -0.261 0.000 0.852 94 L CB 1.163 43.177 42.059 -0.075 0.000 1.282 94 L HN 0.653 nan 8.230 nan 0.000 0.403 95 G N 2.952 111.599 108.800 -0.255 0.000 2.356 95 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 95 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 95 G C -0.959 173.959 174.900 0.029 0.000 1.145 95 G CA -0.466 44.670 45.100 0.059 0.000 0.850 95 G HN 0.644 nan 8.290 nan 0.000 0.487 96 L N 0.639 121.901 121.223 0.066 0.000 2.465 96 L HA 0.598 4.938 4.340 -0.000 0.000 0.257 96 L C -0.209 176.686 176.870 0.041 0.000 0.988 96 L CA -1.393 53.465 54.840 0.031 0.000 0.827 96 L CB 0.763 42.835 42.059 0.021 0.000 1.397 96 L HN 0.375 nan 8.230 nan 0.000 0.410 97 L N 3.178 124.416 121.223 0.024 0.000 2.536 97 L HA 0.088 4.428 4.340 -0.000 0.000 0.294 97 L C -0.994 175.892 176.870 0.028 0.000 1.257 97 L CA -0.012 54.843 54.840 0.024 0.000 0.850 97 L CB 0.200 42.266 42.059 0.012 0.000 1.105 97 L HN 0.691 nan 8.230 nan 0.000 0.517 98 P HA -0.093 nan 4.420 nan 0.000 0.213 98 P C 0.265 177.576 177.300 0.019 0.000 1.170 98 P CA 0.850 63.967 63.100 0.027 0.000 0.889 98 P CB -0.077 31.638 31.700 0.025 0.000 0.782 99 S N 0.849 116.557 115.700 0.014 0.000 3.716 99 S HA 0.288 4.758 4.470 -0.000 0.000 0.254 99 S C 0.264 174.867 174.600 0.004 0.000 1.209 99 S CA -0.351 57.854 58.200 0.008 0.000 1.026 99 S CB -1.308 61.896 63.200 0.006 0.000 1.625 99 S HN -0.090 nan 8.310 nan 0.000 0.500 100 V N 1.246 121.163 119.914 0.004 0.000 2.876 100 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 100 V C 0.826 176.916 176.094 -0.008 0.000 1.085 100 V CA -0.926 61.372 62.300 -0.003 0.000 0.945 100 V CB 1.498 33.321 31.823 -0.001 0.000 1.017 100 V HN 0.806 nan 8.190 nan 0.000 0.428 101 A N 2.596 125.405 122.820 -0.019 0.000 2.238 101 A HA 0.369 4.689 4.320 -0.000 0.000 0.426 101 A C 1.152 178.724 177.584 -0.021 0.000 1.299 101 A CA 0.842 52.864 52.037 -0.025 0.000 1.251 101 A CB -0.761 18.213 19.000 -0.044 0.000 1.155 101 A HN 1.599 nan 8.150 nan 0.000 0.565 102 G N -1.522 107.261 108.800 -0.028 0.000 2.559 102 G HA2 0.377 4.337 3.960 -0.000 0.000 0.235 102 G HA3 0.377 4.337 3.960 -0.000 0.000 0.235 102 G C 0.144 175.036 174.900 -0.012 0.000 1.266 102 G CA -0.374 44.717 45.100 -0.015 0.000 0.847 102 G HN 0.752 nan 8.290 nan 0.000 0.583 103 R N 0.377 120.886 120.500 0.015 0.000 2.486 103 R HA 0.085 4.425 4.340 -0.000 0.000 0.303 103 R C 0.611 176.942 176.300 0.051 0.000 0.958 103 R CA 0.168 56.288 56.100 0.033 0.000 1.077 103 R CB 0.224 30.550 30.300 0.043 0.000 0.921 103 R HN 0.494 nan 8.270 nan 0.000 0.406 104 I N -0.010 120.587 120.570 0.044 0.000 3.108 104 I HA 0.580 4.750 4.170 -0.000 0.000 0.312 104 I C -0.870 175.324 176.117 0.130 0.000 1.095 104 I CA -1.003 60.340 61.300 0.071 0.000 1.000 104 I CB 2.130 40.077 38.000 -0.088 0.000 1.229 104 I HN 0.500 nan 8.210 nan 0.000 0.454 105 K N 2.612 123.132 120.400 0.200 0.000 2.309 105 K HA 0.965 5.285 4.320 -0.000 0.000 0.243 105 K C -1.207 175.581 176.600 0.313 0.000 1.073 105 K CA -1.005 55.404 56.287 0.203 0.000 0.877 105 K CB 2.178 34.767 32.500 0.149 0.000 1.346 105 K HN 1.018 nan 8.250 nan 0.000 0.478 106 A N -0.251 122.837 122.820 0.446 0.000 2.583 106 A HA 0.568 4.888 4.320 -0.000 0.000 0.298 106 A C -0.738 177.088 177.584 0.403 0.000 1.055 106 A CA -0.479 51.881 52.037 0.539 0.000 0.714 106 A CB 0.178 19.354 19.000 0.292 0.000 1.277 106 A HN 1.089 nan 8.150 nan 0.000 0.406 107 C N -0.158 119.282 119.300 0.234 0.000 3.276 107 C HA 0.983 5.443 4.460 -0.000 0.000 0.361 107 C C -0.678 174.365 174.990 0.090 0.000 3.667 107 C CA -0.158 58.966 59.018 0.176 0.000 1.341 107 C CB 1.007 28.789 27.740 0.070 0.000 4.126 107 C HN 2.558 nan 8.230 nan 0.000 0.474 108 V N 0.468 120.452 119.914 0.117 0.000 2.882 108 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 108 V C -0.675 175.508 176.094 0.148 0.000 1.273 108 V CA 0.809 63.148 62.300 0.065 0.000 0.949 108 V CB 1.087 32.786 31.823 -0.206 0.000 1.071 108 V HN 2.655 nan 8.190 nan 0.000 0.432 109 A N 3.935 126.886 122.820 0.219 0.000 2.581 109 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 109 A C -0.642 177.041 177.584 0.165 0.000 1.119 109 A CA -0.642 51.499 52.037 0.174 0.000 0.670 109 A CB 1.411 20.442 19.000 0.052 0.000 1.280 109 A HN 1.171 nan 8.150 nan 0.000 0.425 110 E N 0.987 121.254 120.200 0.111 0.000 2.492 110 E HA 0.037 4.387 4.350 -0.000 0.000 0.266 110 E C -0.209 176.455 176.600 0.107 0.000 1.047 110 E CA 0.694 57.142 56.400 0.080 0.000 0.968 110 E CB 0.140 29.880 29.700 0.065 0.000 0.960 110 E HN 0.366 nan 8.360 nan 0.000 0.452 111 K N 3.348 123.800 120.400 0.087 0.000 2.049 111 K HA -0.162 4.158 4.320 -0.000 0.000 0.246 111 K C -0.141 176.525 176.600 0.111 0.000 1.240 111 K CA 0.289 56.642 56.287 0.110 0.000 1.305 111 K CB -0.070 32.462 32.500 0.055 0.000 0.861 111 K HN 0.336 nan 8.250 nan 0.000 0.407 112 Q N 1.218 121.114 119.800 0.160 0.000 2.297 112 Q HA 0.025 4.365 4.340 -0.000 0.000 0.267 112 Q C 1.023 177.046 176.000 0.038 0.000 1.006 112 Q CA 0.116 55.923 55.803 0.006 0.000 0.896 112 Q CB 1.474 30.035 28.738 -0.294 0.000 1.186 112 Q HN 0.648 nan 8.270 nan 0.000 0.392 113 A N 4.165 126.992 122.820 0.013 0.000 1.933 113 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 113 A C 0.858 178.456 177.584 0.024 0.000 1.175 113 A CA 1.211 53.263 52.037 0.025 0.000 0.628 113 A CB 0.259 19.267 19.000 0.014 0.000 0.814 113 A HN 0.540 nan 8.150 nan 0.000 0.444 114 Q N -0.980 118.815 119.800 -0.009 0.000 2.372 114 Q HA 0.653 4.993 4.340 -0.000 0.000 0.259 114 Q C 0.831 176.812 176.000 -0.032 0.000 0.993 114 Q CA 0.180 55.981 55.803 -0.002 0.000 0.854 114 Q CB 1.186 29.919 28.738 -0.009 0.000 1.231 114 Q HN 0.309 nan 8.270 nan 0.000 0.462 115 A N 3.787 126.644 122.820 0.061 0.000 1.903 115 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 115 A C 1.678 179.335 177.584 0.122 0.000 1.191 115 A CA 2.102 54.226 52.037 0.145 0.000 0.638 115 A CB -0.113 19.037 19.000 0.250 0.000 0.823 115 A HN 0.720 nan 8.150 nan 0.000 0.451 116 E N -0.602 119.686 120.200 0.146 0.000 2.106 116 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 116 E C 2.143 178.847 176.600 0.173 0.000 0.984 116 E CA 1.084 57.604 56.400 0.201 0.000 0.806 116 E CB -0.330 29.425 29.700 0.093 0.000 0.750 116 E HN 0.577 nan 8.360 nan 0.000 0.458 117 A N 0.560 123.398 122.820 0.030 0.000 2.121 117 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 117 A C 2.230 179.753 177.584 -0.102 0.000 1.154 117 A CA 1.326 53.352 52.037 -0.017 0.000 0.679 117 A CB -0.567 18.409 19.000 -0.039 0.000 0.795 117 A HN 0.282 nan 8.150 nan 0.000 0.458 118 A N -1.213 121.429 122.820 -0.297 0.000 2.125 118 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 118 A C 1.578 178.902 177.584 -0.434 0.000 1.156 118 A CA 1.089 52.774 52.037 -0.586 0.000 0.671 118 A CB -0.716 17.373 19.000 -1.518 0.000 0.794 118 A HN 0.507 nan 8.150 nan 0.000 0.459 119 F N -0.209 119.670 119.950 -0.118 0.000 2.797 119 F HA 0.023 4.550 4.527 0.000 0.000 0.302 119 F C 2.393 178.172 175.800 -0.035 0.000 1.130 119 F CA 0.764 58.741 58.000 -0.038 0.000 1.387 119 F CB 0.177 39.157 39.000 -0.034 0.000 1.107 119 F HN 0.320 nan 8.300 nan 0.000 0.577 120 Q N -1.192 118.655 119.800 0.079 0.000 2.391 120 Q HA 0.073 4.413 4.340 -0.000 0.000 0.211 120 Q C 1.879 177.886 176.000 0.012 0.000 0.908 120 Q CA 0.691 56.518 55.803 0.041 0.000 0.920 120 Q CB 0.277 29.026 28.738 0.019 0.000 1.056 120 Q HN 0.346 nan 8.270 nan 0.000 0.523 121 V N 0.658 120.564 119.914 -0.013 0.000 3.643 121 V HA 0.292 4.412 4.120 -0.000 0.000 0.280 121 V C 0.414 176.513 176.094 0.009 0.000 1.351 121 V CA 0.072 62.366 62.300 -0.010 0.000 1.073 121 V CB 0.370 32.178 31.823 -0.025 0.000 0.863 121 V HN 0.236 nan 8.190 nan 0.000 0.436 122 A N 0.505 123.330 122.820 0.007 0.000 2.540 122 A HA 0.219 4.539 4.320 -0.000 0.000 0.239 122 A C 1.194 178.816 177.584 0.063 0.000 1.061 122 A CA 0.104 52.181 52.037 0.066 0.000 0.758 122 A CB 0.183 19.214 19.000 0.052 0.000 0.991 122 A HN 0.337 nan 8.150 nan 0.000 0.502 123 L N 1.110 122.393 121.223 0.101 0.000 2.072 123 L HA 0.200 4.540 4.340 -0.000 0.000 0.205 123 L C 1.271 178.016 176.870 -0.210 0.000 1.079 123 L CA 2.126 56.932 54.840 -0.056 0.000 0.752 123 L CB -2.447 39.575 42.059 -0.061 0.000 0.906 123 L HN 0.857 nan 8.230 nan 0.000 0.436 124 A N -0.994 121.611 122.820 -0.357 0.000 2.594 124 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 124 A C -1.329 176.175 177.584 -0.135 0.000 1.105 124 A CA -0.392 51.421 52.037 -0.373 0.000 0.694 124 A CB 2.335 20.922 19.000 -0.688 0.000 1.291 124 A HN -0.146 nan 8.150 nan 0.000 0.410 125 V N 0.086 119.997 119.914 -0.005 0.000 2.932 125 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 125 V C -0.279 175.906 176.094 0.152 0.000 1.147 125 V CA 0.051 62.443 62.300 0.153 0.000 0.951 125 V CB 1.842 33.793 31.823 0.213 0.000 1.031 125 V HN 2.058 nan 8.190 nan 0.000 0.426 126 A N 4.448 127.395 122.820 0.210 0.000 2.437 126 A HA 0.563 4.883 4.320 -0.000 0.000 0.303 126 A C -0.245 177.442 177.584 0.172 0.000 1.324 126 A CA -0.081 52.068 52.037 0.186 0.000 0.983 126 A CB -0.104 19.021 19.000 0.208 0.000 1.142 126 A HN 0.847 nan 8.150 nan 0.000 0.541 127 D N 1.761 122.240 120.400 0.131 0.000 2.181 127 D HA 0.318 4.958 4.640 -0.000 0.000 0.248 127 D C 1.197 177.556 176.300 0.098 0.000 1.020 127 D CA 0.192 54.259 54.000 0.112 0.000 0.891 127 D CB 1.991 42.841 40.800 0.083 0.000 1.187 127 D HN 0.334 nan 8.370 nan 0.000 0.443 128 S N 1.423 117.177 115.700 0.090 0.000 2.439 128 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 128 S C 1.506 176.141 174.600 0.059 0.000 1.029 128 S CA 1.106 59.351 58.200 0.076 0.000 0.946 128 S CB -0.008 63.232 63.200 0.067 0.000 0.797 128 S HN 0.422 nan 8.310 nan 0.000 0.504 129 S N 1.231 116.963 115.700 0.054 0.000 2.423 129 S HA 0.118 4.588 4.470 -0.000 0.000 0.231 129 S C 0.855 175.476 174.600 0.036 0.000 1.014 129 S CA 0.719 58.944 58.200 0.041 0.000 0.965 129 S CB -0.245 62.977 63.200 0.037 0.000 0.785 129 S HN 0.407 nan 8.310 nan 0.000 0.495 130 K N 1.601 122.026 120.400 0.042 0.000 2.138 130 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 130 K C 1.132 177.752 176.600 0.034 0.000 1.015 130 K CA -0.013 56.295 56.287 0.035 0.000 0.917 130 K CB 0.320 32.843 32.500 0.039 0.000 1.021 130 K HN 0.015 nan 8.250 nan 0.000 0.485 131 E N 0.009 120.223 120.200 0.024 0.000 2.371 131 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 131 E C -0.053 176.559 176.600 0.021 0.000 1.012 131 E CA 0.444 56.856 56.400 0.019 0.000 0.860 131 E CB 0.056 29.761 29.700 0.008 0.000 0.811 131 E HN 0.294 nan 8.360 nan 0.000 0.502 132 V N 0.797 120.727 119.914 0.028 0.000 2.293 132 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 132 V C 0.392 176.527 176.094 0.069 0.000 1.021 132 V CA -0.996 61.324 62.300 0.033 0.000 0.815 132 V CB 0.822 32.656 31.823 0.018 0.000 1.025 132 V HN -0.046 nan 8.190 nan 0.000 0.448 133 V N 2.003 121.976 119.914 0.099 0.000 2.008 133 V HA 0.885 5.005 4.120 -0.000 0.000 0.262 133 V C 0.538 176.758 176.094 0.211 0.000 1.580 133 V CA 0.511 62.900 62.300 0.149 0.000 1.515 133 V CB -1.039 30.887 31.823 0.171 0.000 1.474 133 V HN 1.433 nan 8.190 nan 0.000 0.504 134 A N 2.124 125.050 122.820 0.176 0.000 2.544 134 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 134 A C -0.742 176.934 177.584 0.154 0.000 1.055 134 A CA -0.242 51.926 52.037 0.217 0.000 0.651 134 A CB 1.081 20.225 19.000 0.239 0.000 1.296 134 A HN 1.951 nan 8.150 nan 0.000 0.431 135 A N 0.182 123.115 122.820 0.189 0.000 2.393 135 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 135 A C -0.882 176.737 177.584 0.059 0.000 1.050 135 A CA -0.465 51.614 52.037 0.070 0.000 0.724 135 A CB 1.275 20.339 19.000 0.107 0.000 1.248 135 A HN 1.493 nan 8.150 nan 0.000 0.424 136 M N 2.680 122.204 119.600 -0.128 0.000 2.061 136 M HA 0.481 4.961 4.480 -0.000 0.000 0.346 136 M C -1.802 174.383 176.300 -0.191 0.000 1.112 136 M CA -1.059 54.214 55.300 -0.046 0.000 1.021 136 M CB -0.167 32.410 32.600 -0.039 0.000 1.530 136 M HN 0.514 nan 8.290 nan 0.000 0.437 137 Y N 3.223 123.560 120.300 0.063 0.000 2.827 137 Y HA 0.325 4.875 4.550 -0.000 0.000 0.373 137 Y C 0.557 176.451 175.900 -0.010 0.000 1.198 137 Y CA -0.661 57.452 58.100 0.022 0.000 1.589 137 Y CB -0.632 37.950 38.460 0.204 0.000 1.682 137 Y HN 0.535 nan 8.280 nan 0.000 0.506 138 T N -1.664 112.909 114.554 0.030 0.000 2.901 138 T HA 0.110 4.460 4.350 -0.000 0.000 0.301 138 T C 0.662 175.339 174.700 -0.038 0.000 1.012 138 T CA -0.013 62.090 62.100 0.004 0.000 1.135 138 T CB 0.549 69.401 68.868 -0.026 0.000 0.936 138 T HN 0.753 nan 8.240 nan 0.000 0.539 139 D N 0.646 121.032 120.400 -0.024 0.000 3.061 139 D HA -0.339 4.301 4.640 -0.000 0.000 0.220 139 D C 1.137 177.381 176.300 -0.094 0.000 1.184 139 D CA 1.367 55.343 54.000 -0.040 0.000 0.922 139 D CB -1.289 39.484 40.800 -0.045 0.000 1.119 139 D HN 0.662 nan 8.370 nan 0.000 0.400 140 A N -0.799 121.908 122.820 -0.188 0.000 2.016 140 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 140 A C 1.707 178.900 177.584 -0.651 0.000 1.162 140 A CA 1.123 52.878 52.037 -0.471 0.000 0.662 140 A CB -0.280 18.329 19.000 -0.652 0.000 0.812 140 A HN 0.435 nan 8.150 nan 0.000 0.450 141 F N -1.829 118.176 119.950 0.091 0.000 2.817 141 F HA 0.292 4.819 4.527 -0.000 0.000 0.333 141 F C 0.665 176.506 175.800 0.069 0.000 1.085 141 F CA -0.801 57.243 58.000 0.074 0.000 1.170 141 F CB 0.385 39.427 39.000 0.070 0.000 1.066 141 F HN -0.045 nan 8.300 nan 0.000 0.564 142 R N 1.981 122.583 120.500 0.170 0.000 2.730 142 R HA 0.208 4.548 4.340 -0.000 0.000 0.327 142 R C 0.581 176.958 176.300 0.129 0.000 0.825 142 R CA 1.282 57.451 56.100 0.115 0.000 1.130 142 R CB -0.683 29.638 30.300 0.035 0.000 0.883 142 R HN 0.436 nan 8.270 nan 0.000 0.407 143 G N 2.268 111.166 108.800 0.162 0.000 2.756 143 G HA2 0.135 4.095 3.960 -0.000 0.000 0.272 143 G HA3 0.135 4.095 3.960 -0.000 0.000 0.272 143 G C -0.486 174.498 174.900 0.141 0.000 1.128 143 G CA -0.249 44.941 45.100 0.149 0.000 1.145 143 G HN 0.954 nan 8.290 nan 0.000 0.545 144 A N 0.238 123.147 122.820 0.148 0.000 2.574 144 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 144 A C 0.301 177.935 177.584 0.084 0.000 1.062 144 A CA 0.160 52.266 52.037 0.114 0.000 0.686 144 A CB 0.969 20.050 19.000 0.134 0.000 1.285 144 A HN 1.307 nan 8.150 nan 0.000 0.403 145 T N 2.600 117.185 114.554 0.052 0.000 2.849 145 T HA 0.055 4.405 4.350 -0.000 0.000 0.289 145 T C 1.568 176.275 174.700 0.013 0.000 1.010 145 T CA 0.336 62.452 62.100 0.027 0.000 1.161 145 T CB -0.079 68.795 68.868 0.010 0.000 0.989 145 T HN 0.494 nan 8.240 nan 0.000 0.523 146 L N 2.706 123.932 121.223 0.006 0.000 2.349 146 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 146 L C 2.378 179.221 176.870 -0.045 0.000 1.130 146 L CA 1.261 56.090 54.840 -0.018 0.000 0.791 146 L CB -0.370 41.656 42.059 -0.054 0.000 0.918 146 L HN 0.876 nan 8.230 nan 0.000 0.444 147 G N -2.037 106.738 108.800 -0.042 0.000 3.088 147 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 147 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 147 G C 0.878 175.752 174.900 -0.043 0.000 1.159 147 G CA -0.179 44.890 45.100 -0.051 0.000 0.760 147 G HN 0.191 nan 8.290 nan 0.000 0.550 148 D N 1.673 122.052 120.400 -0.035 0.000 2.077 148 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 148 D C 2.835 179.098 176.300 -0.061 0.000 0.983 148 D CA 1.062 55.041 54.000 -0.034 0.000 0.841 148 D CB -0.475 40.315 40.800 -0.017 0.000 0.992 148 D HN 0.319 nan 8.370 nan 0.000 0.450 149 L N -0.003 121.162 121.223 -0.098 0.000 2.149 149 L HA -0.264 4.076 4.340 -0.000 0.000 0.223 149 L C 2.363 179.173 176.870 -0.100 0.000 1.089 149 L CA 1.174 55.926 54.840 -0.146 0.000 0.800 149 L CB -1.153 40.812 42.059 -0.158 0.000 0.897 149 L HN 0.061 nan 8.230 nan 0.000 0.443 150 L N 1.270 122.452 121.223 -0.069 0.000 2.034 150 L HA -0.223 4.117 4.340 -0.000 0.000 0.217 150 L C 1.235 178.074 176.870 -0.052 0.000 1.077 150 L CA 2.294 57.100 54.840 -0.056 0.000 0.769 150 L CB -1.705 40.323 42.059 -0.051 0.000 0.890 150 L HN 0.735 nan 8.230 nan 0.000 0.435 151 N N 0.475 119.149 118.700 -0.044 0.000 3.254 151 N HA 0.333 5.073 4.740 -0.000 0.000 0.308 151 N C -0.606 174.886 175.510 -0.031 0.000 1.281 151 N CA -0.066 52.967 53.050 -0.029 0.000 1.212 151 N CB -0.040 38.437 38.487 -0.017 0.000 1.478 151 N HN 0.224 nan 8.380 nan 0.000 0.548 152 L N -1.367 119.829 121.223 -0.046 0.000 3.688 152 L HA 0.321 4.661 4.340 -0.000 0.000 0.258 152 L C -1.447 175.368 176.870 -0.091 0.000 0.993 152 L CA -0.505 54.306 54.840 -0.047 0.000 1.283 152 L CB 0.409 42.412 42.059 -0.093 0.000 1.960 152 L HN 0.091 nan 8.230 nan 0.000 0.652 153 Q N 3.101 122.843 119.800 -0.096 0.000 2.272 153 Q HA 0.816 5.156 4.340 -0.000 0.000 0.192 153 Q C -0.711 175.027 176.000 -0.438 0.000 1.059 153 Q CA 0.064 55.701 55.803 -0.278 0.000 1.084 153 Q CB 1.024 29.532 28.738 -0.383 0.000 1.139 153 Q HN 0.709 nan 8.270 nan 0.000 0.593 154 I N -0.073 120.128 120.570 -0.615 0.000 2.509 154 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 154 I C -1.233 174.427 176.117 -0.762 0.000 1.020 154 I CA -0.785 60.205 61.300 -0.516 0.000 1.088 154 I CB 1.246 39.082 38.000 -0.274 0.000 1.267 154 I HN 0.389 nan 8.210 nan 0.000 0.430 155 Y N 5.639 125.881 120.300 -0.097 0.000 2.409 155 Y HA 0.761 5.311 4.550 -0.000 0.000 0.339 155 Y C -0.449 175.580 175.900 0.214 0.000 1.033 155 Y CA -1.187 56.898 58.100 -0.025 0.000 1.094 155 Y CB 1.623 39.906 38.460 -0.296 0.000 1.210 155 Y HN 0.229 nan 8.280 nan 0.000 0.456 156 L N 2.411 123.905 121.223 0.451 0.000 2.436 156 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 156 L C -1.521 175.574 176.870 0.375 0.000 0.974 156 L CA -1.221 53.869 54.840 0.416 0.000 0.826 156 L CB 0.890 43.049 42.059 0.168 0.000 1.291 156 L HN 0.775 nan 8.230 nan 0.000 0.406 157 Y N 2.022 122.398 120.300 0.125 0.000 2.549 157 Y HA 0.885 5.435 4.550 -0.000 0.000 0.339 157 Y C -1.012 174.867 175.900 -0.036 0.000 1.053 157 Y CA -0.584 57.491 58.100 -0.042 0.000 1.105 157 Y CB 2.227 40.496 38.460 -0.319 0.000 1.258 157 Y HN 1.004 nan 8.280 nan 0.000 0.478 158 A N 2.314 124.379 122.820 -1.259 0.000 2.455 158 A HA 0.514 4.834 4.320 -0.000 0.000 0.300 158 A C 0.012 176.933 177.584 -1.104 0.000 1.040 158 A CA -0.202 51.255 52.037 -0.966 0.000 0.697 158 A CB 1.139 19.899 19.000 -0.399 0.000 1.265 158 A HN 0.884 nan 8.150 nan 0.000 0.407 159 S N 1.085 116.422 115.700 -0.604 0.000 2.338 159 S HA -0.042 4.428 4.470 -0.000 0.000 0.218 159 S C 0.553 175.053 174.600 -0.166 0.000 1.032 159 S CA 1.406 59.462 58.200 -0.240 0.000 0.999 159 S CB -0.275 62.885 63.200 -0.067 0.000 0.905 159 S HN 0.766 nan 8.310 nan 0.000 0.439 160 E N 0.507 120.621 120.200 -0.144 0.000 2.191 160 E HA 0.684 5.034 4.350 -0.000 0.000 0.274 160 E C -0.295 176.243 176.600 -0.103 0.000 0.948 160 E CA -0.242 56.103 56.400 -0.092 0.000 0.802 160 E CB 1.361 31.027 29.700 -0.057 0.000 1.137 160 E HN 0.441 nan 8.360 nan 0.000 0.397 161 A N 1.836 124.612 122.820 -0.074 0.000 2.577 161 A HA 0.324 4.644 4.320 -0.000 0.000 0.233 161 A C -0.274 177.275 177.584 -0.058 0.000 1.076 161 A CA 0.046 52.044 52.037 -0.064 0.000 0.767 161 A CB 0.352 19.328 19.000 -0.039 0.000 1.017 161 A HN 0.392 nan 8.150 nan 0.000 0.511 162 V N 2.743 122.626 119.914 -0.052 0.000 3.098 162 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 162 V C -2.435 173.638 176.094 -0.034 0.000 1.351 162 V CA -1.110 61.164 62.300 -0.043 0.000 0.999 162 V CB 2.354 34.145 31.823 -0.053 0.000 1.104 162 V HN 0.856 nan 8.190 nan 0.000 0.438 163 P HA 0.142 nan 4.420 nan 0.000 0.273 163 P C -0.692 176.593 177.300 -0.025 0.000 1.237 163 P CA 0.335 63.421 63.100 -0.023 0.000 0.813 163 P CB 0.392 32.081 31.700 -0.019 0.000 0.930 164 A N 0.849 123.656 122.820 -0.023 0.000 2.264 164 A HA 0.335 4.655 4.320 -0.000 0.000 0.304 164 A C 0.419 177.987 177.584 -0.027 0.000 1.100 164 A CA -0.528 51.494 52.037 -0.025 0.000 0.839 164 A CB -0.007 18.980 19.000 -0.022 0.000 1.121 164 A HN 0.613 nan 8.150 nan 0.000 0.496 165 K N -1.122 119.258 120.400 -0.032 0.000 2.971 165 K HA -0.292 4.028 4.320 -0.000 0.000 0.265 165 K C 1.059 177.640 176.600 -0.031 0.000 1.052 165 K CA 0.885 57.152 56.287 -0.035 0.000 0.780 165 K CB -2.030 30.454 32.500 -0.026 0.000 1.214 165 K HN 0.945 nan 8.250 nan 0.000 0.478 166 A N 0.556 123.358 122.820 -0.031 0.000 2.119 166 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 166 A C 0.821 178.388 177.584 -0.029 0.000 1.152 166 A CA 1.119 53.141 52.037 -0.026 0.000 0.708 166 A CB 0.588 19.572 19.000 -0.027 0.000 0.805 166 A HN 0.293 nan 8.150 nan 0.000 0.460 167 V N -1.552 118.336 119.914 -0.044 0.000 3.023 167 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 167 V C -1.223 174.811 176.094 -0.100 0.000 1.324 167 V CA -0.538 61.729 62.300 -0.056 0.000 0.979 167 V CB 1.730 33.526 31.823 -0.045 0.000 1.093 167 V HN 0.167 nan 8.190 nan 0.000 0.434 168 V N 5.571 125.396 119.914 -0.148 0.000 3.234 168 V HA 0.951 5.071 4.120 -0.000 0.000 0.317 168 V C -0.712 175.158 176.094 -0.374 0.000 1.147 168 V CA 0.305 62.443 62.300 -0.270 0.000 1.037 168 V CB 2.184 33.803 31.823 -0.340 0.000 1.148 168 V HN 1.564 nan 8.190 nan 0.000 0.455 169 V N 2.707 122.283 119.914 -0.563 0.000 2.817 169 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 169 V C -1.282 174.339 176.094 -0.789 0.000 1.151 169 V CA -0.424 61.537 62.300 -0.566 0.000 0.929 169 V CB 1.919 33.546 31.823 -0.327 0.000 1.030 169 V HN 1.009 nan 8.190 nan 0.000 0.427 170 H N 6.595 125.177 119.070 -0.813 0.000 2.533 170 H HA 0.564 5.120 4.556 -0.000 0.000 0.343 170 H C -1.186 173.858 175.328 -0.473 0.000 1.160 170 H CA -0.946 54.716 56.048 -0.643 0.000 1.218 170 H CB 2.457 31.873 29.762 -0.577 0.000 1.566 170 H HN 0.388 nan 8.280 nan 0.000 0.522 171 L N 3.008 123.981 121.223 -0.417 0.000 2.388 171 L HA 0.172 4.512 4.340 -0.000 0.000 0.267 171 L C -0.138 176.604 176.870 -0.212 0.000 0.995 171 L CA -0.273 54.320 54.840 -0.412 0.000 0.864 171 L CB 1.134 42.675 42.059 -0.864 0.000 1.216 171 L HN 0.661 nan 8.230 nan 0.000 0.430 172 E N 3.726 123.949 120.200 0.039 0.000 2.044 172 E HA 0.251 4.601 4.350 -0.000 0.000 0.282 172 E C -0.348 176.323 176.600 0.118 0.000 1.031 172 E CA -0.201 56.269 56.400 0.117 0.000 0.824 172 E CB 2.483 32.279 29.700 0.160 0.000 1.076 172 E HN 0.304 nan 8.360 nan 0.000 0.395 173 V N 1.892 121.906 119.914 0.166 0.000 2.495 173 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 173 V C -0.383 175.893 176.094 0.304 0.000 1.031 173 V CA -0.786 61.644 62.300 0.218 0.000 0.871 173 V CB 1.848 33.806 31.823 0.224 0.000 0.988 173 V HN 0.633 nan 8.190 nan 0.000 0.432 174 E N 4.658 125.005 120.200 0.246 0.000 2.313 174 E HA 0.588 4.938 4.350 -0.000 0.000 0.276 174 E C -0.911 175.953 176.600 0.439 0.000 1.031 174 E CA -0.184 56.363 56.400 0.246 0.000 0.857 174 E CB 0.667 30.420 29.700 0.089 0.000 1.040 174 E HN 1.101 nan 8.360 nan 0.000 0.408 175 H N -0.611 118.752 119.070 0.488 0.000 3.060 175 H HA 0.317 4.873 4.556 0.000 0.000 0.330 175 H C -1.172 174.125 175.328 -0.052 0.000 1.305 175 H CA -1.122 55.121 56.048 0.326 0.000 1.209 175 H CB -0.017 29.838 29.762 0.155 0.000 1.913 175 H HN 0.214 nan 8.280 nan 0.000 0.534 176 V N 0.462 120.065 119.914 -0.518 0.000 2.655 176 V HA 0.269 4.389 4.120 -0.000 0.000 0.300 176 V C 0.676 176.633 176.094 -0.228 0.000 1.044 176 V CA -0.736 61.114 62.300 -0.749 0.000 1.095 176 V CB 0.021 31.497 31.823 -0.578 0.000 0.952 176 V HN 0.838 nan 8.190 nan 0.000 0.485 177 R N 4.998 125.365 120.500 -0.220 0.000 2.590 177 R HA 0.344 4.684 4.340 -0.000 0.000 0.274 177 R C -2.048 174.255 176.300 0.004 0.000 1.061 177 R CA -1.058 55.010 56.100 -0.052 0.000 1.081 177 R CB -0.073 30.201 30.300 -0.042 0.000 0.984 177 R HN 0.664 nan 8.270 nan 0.000 0.448 178 P HA 0.145 nan 4.420 nan 0.000 0.342 178 P C 0.184 177.532 177.300 0.081 0.000 1.384 178 P CA -0.105 63.026 63.100 0.052 0.000 0.837 178 P CB 0.274 32.001 31.700 0.044 0.000 2.025 179 T N -2.030 112.591 114.554 0.112 0.000 3.401 179 T HA 0.026 4.376 4.350 -0.000 0.000 0.225 179 T C 1.576 176.388 174.700 0.187 0.000 0.961 179 T CA 0.317 62.550 62.100 0.222 0.000 1.429 179 T CB -1.460 67.576 68.868 0.279 0.000 1.213 179 T HN 0.184 nan 8.240 nan 0.000 0.440 180 F N 2.721 122.485 119.950 -0.310 0.000 2.094 180 F HA -0.400 4.127 4.527 0.000 0.000 0.296 180 F C 1.771 177.100 175.800 -0.785 0.000 1.070 180 F CA 2.054 59.395 58.000 -1.099 0.000 1.255 180 F CB -0.669 37.961 39.000 -0.617 0.000 1.000 180 F HN 0.164 nan 8.300 nan 0.000 0.490 181 D N 0.053 120.423 120.400 -0.050 0.000 5.512 181 D HA -0.312 4.328 4.640 -0.000 0.000 0.218 181 D C 0.755 177.000 176.300 -0.090 0.000 1.637 181 D CA 2.390 56.391 54.000 0.002 0.000 0.824 181 D CB -0.563 40.268 40.800 0.052 0.000 0.855 181 D HN 0.580 nan 8.370 nan 0.000 0.741 182 D N -1.580 118.779 120.400 -0.068 0.000 2.891 182 D HA 0.313 4.953 4.640 -0.000 0.000 0.312 182 D C -0.618 175.733 176.300 0.085 0.000 1.354 182 D CA -0.271 53.727 54.000 -0.002 0.000 0.838 182 D CB -0.082 40.774 40.800 0.093 0.000 1.117 182 D HN 0.314 nan 8.370 nan 0.000 0.473 183 F N -2.471 117.097 119.950 -0.637 0.000 2.652 183 F HA 0.435 4.962 4.527 0.000 0.000 0.320 183 F C -0.645 174.507 175.800 -1.080 0.000 1.115 183 F CA -1.720 55.907 58.000 -0.621 0.000 1.053 183 F CB 0.386 39.163 39.000 -0.372 0.000 1.297 183 F HN -0.286 nan 8.300 nan 0.000 0.471 184 F N 1.224 120.959 119.950 -0.359 0.000 2.521 184 F HA 0.325 4.852 4.527 -0.000 0.000 0.298 184 F C 1.452 177.297 175.800 0.076 0.000 1.289 184 F CA 0.863 58.793 58.000 -0.117 0.000 1.315 184 F CB 0.501 39.530 39.000 0.048 0.000 1.257 184 F HN 0.697 nan 8.300 nan 0.000 0.541 185 T N 0.161 115.089 114.554 0.623 0.000 2.867 185 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 185 T C -2.585 172.290 174.700 0.292 0.000 1.000 185 T CA -2.062 60.324 62.100 0.477 0.000 1.042 185 T CB 1.167 70.247 68.868 0.354 0.000 0.973 185 T HN 0.255 nan 8.240 nan 0.000 0.465 186 P HA 0.071 nan 4.420 nan 0.000 0.260 186 P C 1.500 178.893 177.300 0.156 0.000 1.185 186 P CA -0.334 62.872 63.100 0.177 0.000 0.763 186 P CB 0.469 32.265 31.700 0.160 0.000 0.776 187 V N 1.458 121.456 119.914 0.139 0.000 2.594 187 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 187 V C 1.266 177.471 176.094 0.185 0.000 1.069 187 V CA 0.657 63.030 62.300 0.121 0.000 1.082 187 V CB -1.799 30.069 31.823 0.075 0.000 0.680 187 V HN 0.488 nan 8.190 nan 0.000 0.469 188 Y N 4.232 124.552 120.300 0.033 0.000 2.674 188 Y HA 0.336 4.886 4.550 -0.000 0.000 0.354 188 Y C 0.987 176.905 175.900 0.030 0.000 1.089 188 Y CA -0.918 57.198 58.100 0.027 0.000 1.444 188 Y CB -0.061 38.414 38.460 0.025 0.000 1.187 188 Y HN 0.381 nan 8.280 nan 0.000 0.523 189 R N 0.000 120.461 120.500 -0.065 0.000 2.786 189 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 189 R CA 0.000 55.994 56.100 -0.176 0.000 0.921 189 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535