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 1g63_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMXXXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.126 176.300 -0.291 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.250 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 Y N 0.500 120.700 120.300 -0.167 0.000 2.511 2 Y HA 0.500 5.051 4.550 0.001 0.000 0.279 2 Y C 1.397 177.469 175.900 0.287 0.000 1.157 2 Y CA 0.915 59.021 58.100 0.011 0.000 1.300 2 Y CB 0.230 38.612 38.460 -0.130 0.000 1.052 2 Y HN 0.919 nan 8.280 nan 0.000 0.529 3 G N 0.239 109.286 108.800 0.412 0.000 2.440 3 G HA2 -0.121 3.840 3.960 0.001 0.000 0.684 3 G HA3 -0.121 3.840 3.960 0.001 0.000 0.684 3 G C -1.147 174.054 174.900 0.502 0.000 1.309 3 G CA -1.370 43.974 45.100 0.406 0.000 0.931 3 G HN 0.029 nan 8.290 nan 0.000 0.612 4 K N -0.398 120.195 120.400 0.322 0.000 2.484 4 K HA 0.330 4.651 4.320 0.001 0.000 0.280 4 K C 0.149 177.000 176.600 0.417 0.000 1.013 4 K CA 0.151 56.605 56.287 0.278 0.000 1.029 4 K CB 0.974 33.486 32.500 0.021 0.000 0.902 4 K HN 0.554 nan 8.250 nan 0.000 0.481 5 L N 4.490 125.918 121.223 0.342 0.000 2.362 5 L HA 0.430 4.771 4.340 0.001 0.000 0.275 5 L C -1.558 175.402 176.870 0.149 0.000 0.998 5 L CA -1.202 53.727 54.840 0.149 0.000 0.820 5 L CB 1.230 43.000 42.059 -0.482 0.000 1.270 5 L HN 0.485 nan 8.230 nan 0.000 0.415 6 L N 5.949 127.154 121.223 -0.029 0.000 2.322 6 L HA 0.598 4.939 4.340 0.001 0.000 0.281 6 L C -1.021 175.751 176.870 -0.164 0.000 1.014 6 L CA -0.067 54.629 54.840 -0.240 0.000 0.815 6 L CB 1.520 43.155 42.059 -0.706 0.000 1.247 6 L HN 0.508 nan 8.230 nan 0.000 0.421 7 I N 4.677 125.149 120.570 -0.163 0.000 2.354 7 I HA 0.287 4.458 4.170 0.001 0.000 0.292 7 I C -0.752 175.227 176.117 -0.230 0.000 0.989 7 I CA -0.424 60.758 61.300 -0.196 0.000 1.188 7 I CB 1.299 39.157 38.000 -0.237 0.000 1.342 7 I HN 0.562 nan 8.210 nan 0.000 0.457 8 C N 6.563 125.749 119.300 -0.189 0.000 2.225 8 C HA 0.651 5.112 4.460 0.001 0.000 0.323 8 C C 0.786 175.645 174.990 -0.218 0.000 1.164 8 C CA -0.587 58.320 59.018 -0.186 0.000 1.565 8 C CB -0.298 27.385 27.740 -0.095 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.648 126.258 122.820 -0.350 0.000 2.301 9 A HA 0.773 5.093 4.320 0.001 0.000 0.298 9 A C 0.444 177.964 177.584 -0.106 0.000 1.185 9 A CA -0.148 51.719 52.037 -0.283 0.000 0.830 9 A CB 0.544 19.272 19.000 -0.454 0.000 1.112 9 A HN 0.847 nan 8.150 nan 0.000 0.508 10 T N -1.269 113.233 114.554 -0.087 0.000 2.927 10 T HA 0.639 4.989 4.350 0.001 0.000 0.286 10 T C 0.419 175.028 174.700 -0.151 0.000 1.040 10 T CA -0.068 61.993 62.100 -0.066 0.000 1.010 10 T CB 1.447 70.281 68.868 -0.057 0.000 1.177 10 T HN 1.443 nan 8.240 nan 0.000 0.546 11 A N 1.485 124.196 122.820 -0.183 0.000 3.004 11 A HA 0.440 4.761 4.320 0.001 0.000 0.254 11 A C 0.821 178.078 177.584 -0.545 0.000 1.857 11 A CA -0.264 51.503 52.037 -0.449 0.000 1.460 11 A CB -1.665 17.232 19.000 -0.172 0.000 0.963 11 A HN 0.887 nan 8.150 nan 0.000 0.624 12 S N 0.127 115.539 115.700 -0.480 0.000 2.565 12 S HA 0.400 4.870 4.470 0.001 0.000 0.290 12 S C 1.103 175.485 174.600 -0.364 0.000 1.150 12 S CA -0.607 57.413 58.200 -0.299 0.000 1.058 12 S CB 0.586 63.688 63.200 -0.163 0.000 1.032 12 S HN 0.622 nan 8.310 nan 0.000 0.510 13 I N 4.776 125.286 120.570 -0.100 0.000 2.315 13 I HA -0.149 4.022 4.170 0.001 0.000 0.251 13 I C 1.362 177.503 176.117 0.041 0.000 1.125 13 I CA 1.842 63.200 61.300 0.097 0.000 1.392 13 I CB -0.730 37.364 38.000 0.158 0.000 1.065 13 I HN 0.816 nan 8.210 nan 0.000 0.424 14 N N -0.737 117.951 118.700 -0.020 0.000 2.571 14 N HA -0.061 4.680 4.740 0.001 0.000 0.189 14 N C 1.705 177.202 175.510 -0.022 0.000 1.154 14 N CA 0.589 53.637 53.050 -0.004 0.000 0.907 14 N CB -0.035 38.443 38.487 -0.016 0.000 0.977 14 N HN 0.327 nan 8.380 nan 0.000 0.449 15 V N 1.409 121.280 119.914 -0.071 0.000 2.913 15 V HA -0.098 4.023 4.120 0.001 0.000 0.260 15 V C 1.592 177.707 176.094 0.035 0.000 1.098 15 V CA 0.965 63.242 62.300 -0.039 0.000 1.121 15 V CB -0.524 31.251 31.823 -0.080 0.000 0.714 15 V HN 0.435 nan 8.190 nan 0.000 0.487 16 I N -2.065 118.535 120.570 0.051 0.000 3.001 16 I HA -0.062 4.109 4.170 0.001 0.000 0.268 16 I C 1.406 177.531 176.117 0.013 0.000 1.267 16 I CA 1.805 63.139 61.300 0.057 0.000 1.472 16 I CB -0.638 37.416 38.000 0.090 0.000 1.089 16 I HN 0.324 nan 8.210 nan 0.000 0.468 17 N N 0.344 119.068 118.700 0.039 0.000 2.187 17 N HA 0.181 4.922 4.740 0.001 0.000 0.212 17 N C 1.405 176.959 175.510 0.074 0.000 1.152 17 N CA -0.182 52.904 53.050 0.059 0.000 0.872 17 N CB 0.532 39.143 38.487 0.207 0.000 1.025 17 N HN 0.182 nan 8.380 nan 0.000 0.514 18 I N 2.594 123.187 120.570 0.038 0.000 2.423 18 I HA -0.287 3.884 4.170 0.001 0.000 0.254 18 I C 2.016 178.126 176.117 -0.013 0.000 1.151 18 I CA 1.237 62.566 61.300 0.049 0.000 1.421 18 I CB -0.278 37.726 38.000 0.007 0.000 1.079 18 I HN 0.295 nan 8.210 nan 0.000 0.431 19 N N -0.370 118.199 118.700 -0.218 0.000 2.205 19 N HA -0.283 4.458 4.740 0.001 0.000 0.186 19 N C 1.688 176.964 175.510 -0.390 0.000 1.015 19 N CA 1.738 54.496 53.050 -0.486 0.000 0.862 19 N CB -0.944 37.012 38.487 -0.887 0.000 0.986 19 N HN 0.460 nan 8.380 nan 0.000 0.429 20 H N 0.046 119.016 119.070 -0.167 0.000 2.353 20 H HA -0.057 4.500 4.556 0.001 0.000 0.300 20 H C 1.581 176.802 175.328 -0.178 0.000 1.090 20 H CA 1.225 57.164 56.048 -0.182 0.000 1.327 20 H CB -0.561 29.067 29.762 -0.223 0.000 1.383 20 H HN 0.338 nan 8.280 nan 0.000 0.508 21 Y N 0.595 120.879 120.300 -0.026 0.000 2.200 21 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 21 Y C 2.784 178.647 175.900 -0.062 0.000 1.137 21 Y CA 0.694 58.747 58.100 -0.079 0.000 1.163 21 Y CB -0.458 37.909 38.460 -0.154 0.000 0.988 21 Y HN 0.059 nan 8.280 nan 0.000 0.518 22 I N -0.996 119.627 120.570 0.089 0.000 2.076 22 I HA -0.326 3.844 4.170 0.001 0.000 0.237 22 I C 2.520 178.701 176.117 0.107 0.000 1.059 22 I CA 1.669 63.011 61.300 0.069 0.000 1.317 22 I CB -0.882 37.148 38.000 0.049 0.000 1.037 22 I HN 0.102 nan 8.210 nan 0.000 0.398 23 V N 0.732 120.708 119.914 0.103 0.000 2.392 23 V HA -0.319 3.802 4.120 0.001 0.000 0.249 23 V C 2.417 178.584 176.094 0.122 0.000 1.059 23 V CA 2.513 64.901 62.300 0.147 0.000 1.051 23 V CB -0.318 31.606 31.823 0.167 0.000 0.658 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 E N 0.042 120.296 120.200 0.090 0.000 2.047 24 E HA -0.130 4.221 4.350 0.001 0.000 0.191 24 E C 1.998 178.717 176.600 0.197 0.000 0.987 24 E CA 1.833 58.291 56.400 0.097 0.000 0.799 24 E CB -0.416 29.283 29.700 -0.002 0.000 0.752 24 E HN 0.671 nan 8.360 nan 0.000 0.449 25 L N 0.467 121.797 121.223 0.179 0.000 2.275 25 L HA -0.074 4.266 4.340 0.001 0.000 0.215 25 L C 2.187 179.281 176.870 0.372 0.000 1.119 25 L CA 0.742 55.752 54.840 0.284 0.000 0.790 25 L CB -0.299 41.837 42.059 0.129 0.000 0.919 25 L HN 0.047 nan 8.230 nan 0.000 0.443 26 K N 0.287 120.833 120.400 0.244 0.000 2.442 26 K HA -0.167 4.154 4.320 0.001 0.000 0.198 26 K C 1.722 178.428 176.600 0.176 0.000 1.044 26 K CA 1.000 57.411 56.287 0.207 0.000 0.948 26 K CB 0.006 32.597 32.500 0.152 0.000 0.762 26 K HN 0.549 nan 8.250 nan 0.000 0.472 27 Q N -1.114 118.794 119.800 0.179 0.000 2.424 27 Q HA -0.039 4.302 4.340 0.001 0.000 0.204 27 Q C 0.719 176.617 176.000 -0.170 0.000 0.933 27 Q CA 0.712 56.510 55.803 -0.009 0.000 0.929 27 Q CB 0.271 28.951 28.738 -0.096 0.000 1.037 27 Q HN 0.467 nan 8.270 nan 0.000 0.511 28 H N -1.949 117.148 119.070 0.045 0.000 2.885 28 H HA 0.204 4.761 4.556 0.001 0.000 0.260 28 H C -0.651 174.464 175.328 -0.356 0.000 0.985 28 H CA 0.054 56.013 56.048 -0.149 0.000 1.210 28 H CB 0.666 30.263 29.762 -0.276 0.000 1.466 28 H HN -0.037 nan 8.280 nan 0.000 0.493 29 F N 0.644 120.718 119.950 0.207 0.000 2.520 29 F HA 0.231 4.759 4.527 0.001 0.000 0.322 29 F C 0.743 176.617 175.800 0.124 0.000 1.103 29 F CA -1.217 56.885 58.000 0.170 0.000 0.926 29 F CB 1.722 40.794 39.000 0.121 0.000 1.154 29 F HN -0.134 nan 8.300 nan 0.000 0.453 30 D N 0.848 121.407 120.400 0.266 0.000 2.157 30 D HA -0.185 4.456 4.640 0.001 0.000 0.191 30 D C 0.152 176.551 176.300 0.166 0.000 1.004 30 D CA 1.804 55.904 54.000 0.166 0.000 0.854 30 D CB 0.201 41.086 40.800 0.141 0.000 0.936 30 D HN 0.611 nan 8.370 nan 0.000 0.446 31 E N -1.357 118.970 120.200 0.211 0.000 2.383 31 E HA 0.463 4.814 4.350 0.001 0.000 0.275 31 E C -1.563 175.157 176.600 0.201 0.000 0.918 31 E CA -0.626 55.878 56.400 0.172 0.000 0.764 31 E CB 3.623 33.400 29.700 0.128 0.000 1.252 31 E HN -0.181 nan 8.360 nan 0.000 0.449 32 V N 3.001 123.008 119.914 0.155 0.000 2.462 32 V HA 0.432 4.552 4.120 0.001 0.000 0.288 32 V C -1.543 174.611 176.094 0.100 0.000 1.020 32 V CA -0.325 62.042 62.300 0.111 0.000 0.857 32 V CB 0.927 32.799 31.823 0.082 0.000 1.013 32 V HN 0.684 nan 8.190 nan 0.000 0.431 33 N N 5.245 124.024 118.700 0.133 0.000 2.483 33 N HA 0.773 5.514 4.740 0.001 0.000 0.285 33 N C -1.035 174.487 175.510 0.021 0.000 1.210 33 N CA -0.729 52.379 53.050 0.096 0.000 0.931 33 N CB 2.574 41.207 38.487 0.244 0.000 1.220 33 N HN 0.705 nan 8.380 nan 0.000 0.542 34 I N 0.566 121.126 120.570 -0.016 0.000 2.894 34 I HA 0.502 4.672 4.170 0.001 0.000 0.302 34 I C -1.863 174.232 176.117 -0.037 0.000 1.188 34 I CA -0.775 60.460 61.300 -0.108 0.000 1.014 34 I CB 2.128 40.011 38.000 -0.195 0.000 1.242 34 I HN 0.392 nan 8.210 nan 0.000 0.430 35 L N 6.231 127.346 121.223 -0.181 0.000 2.470 35 L HA 0.568 4.909 4.340 0.001 0.000 0.268 35 L C -1.756 174.968 176.870 -0.242 0.000 0.964 35 L CA -0.354 54.468 54.840 -0.029 0.000 0.839 35 L CB 1.708 43.801 42.059 0.057 0.000 1.276 35 L HN 0.520 nan 8.230 nan 0.000 0.403 36 F N 1.417 121.392 119.950 0.042 0.000 2.483 36 F HA 0.516 5.044 4.527 0.001 0.000 0.329 36 F C 0.724 176.532 175.800 0.012 0.000 1.064 36 F CA -0.412 57.596 58.000 0.012 0.000 0.986 36 F CB 2.148 41.155 39.000 0.012 0.000 1.218 36 F HN 0.472 nan 8.300 nan 0.000 0.484 37 S N 1.124 116.944 115.700 0.200 0.000 2.586 37 S HA 0.339 4.810 4.470 0.001 0.000 0.274 37 S C -2.194 172.482 174.600 0.126 0.000 1.281 37 S CA -1.147 57.121 58.200 0.113 0.000 1.035 37 S CB 1.572 64.809 63.200 0.060 0.000 0.962 37 S HN 0.339 nan 8.310 nan 0.000 0.512 38 P HA -0.105 nan 4.420 nan 0.000 0.216 38 P C 1.440 178.793 177.300 0.088 0.000 1.157 38 P CA 1.491 64.639 63.100 0.080 0.000 0.880 38 P CB -0.103 31.632 31.700 0.060 0.000 0.791 39 S N -0.539 115.218 115.700 0.095 0.000 2.423 39 S HA -0.121 4.350 4.470 0.001 0.000 0.231 39 S C 1.965 176.685 174.600 0.201 0.000 1.014 39 S CA 1.519 59.801 58.200 0.137 0.000 0.965 39 S CB -1.020 62.257 63.200 0.128 0.000 0.785 39 S HN 0.325 nan 8.310 nan 0.000 0.495 40 S N 1.777 117.549 115.700 0.121 0.000 2.474 40 S HA 0.002 4.472 4.470 0.001 0.000 0.235 40 S C 1.356 176.047 174.600 0.151 0.000 0.997 40 S CA 0.601 58.851 58.200 0.083 0.000 0.949 40 S CB -0.371 62.892 63.200 0.105 0.000 0.766 40 S HN 0.458 nan 8.310 nan 0.000 0.517 41 K N 1.429 121.885 120.400 0.093 0.000 2.504 41 K HA 0.101 4.422 4.320 0.001 0.000 0.195 41 K C 1.107 177.747 176.600 0.066 0.000 1.036 41 K CA 0.855 57.147 56.287 0.008 0.000 0.984 41 K CB -0.329 32.163 32.500 -0.014 0.000 0.788 41 K HN 0.567 nan 8.250 nan 0.000 0.488 42 N N -0.469 118.339 118.700 0.179 0.000 2.398 42 N HA 0.023 4.764 4.740 0.001 0.000 0.188 42 N C 0.495 175.989 175.510 -0.026 0.000 1.122 42 N CA 0.213 53.299 53.050 0.060 0.000 0.866 42 N CB 0.245 38.740 38.487 0.013 0.000 0.970 42 N HN 0.064 nan 8.380 nan 0.000 0.462 43 F N 0.666 120.594 119.950 -0.037 0.000 2.653 43 F HA 0.366 4.894 4.527 0.001 0.000 0.288 43 F C 0.855 176.625 175.800 -0.051 0.000 1.121 43 F CA -0.187 57.795 58.000 -0.030 0.000 1.384 43 F CB 0.399 39.393 39.000 -0.010 0.000 1.115 43 F HN -0.119 nan 8.300 nan 0.000 0.599 44 I N -3.807 116.825 120.570 0.103 0.000 3.195 44 I HA 0.422 4.593 4.170 0.001 0.000 0.313 44 I C -0.853 175.210 176.117 -0.090 0.000 1.237 44 I CA -1.200 60.094 61.300 -0.010 0.000 0.963 44 I CB 1.792 39.769 38.000 -0.040 0.000 1.278 44 I HN -0.292 nan 8.210 nan 0.000 0.460 45 N N 2.199 120.847 118.700 -0.087 0.000 2.469 45 N HA 0.121 4.862 4.740 0.001 0.000 0.239 45 N C 0.893 176.309 175.510 -0.155 0.000 1.053 45 N CA 0.350 53.343 53.050 -0.095 0.000 0.937 45 N CB 1.231 39.691 38.487 -0.045 0.000 1.163 45 N HN 0.891 nan 8.380 nan 0.000 0.509 46 T N -0.011 114.378 114.554 -0.276 0.000 2.881 46 T HA -0.113 4.238 4.350 0.001 0.000 0.270 46 T C 1.056 175.679 174.700 -0.128 0.000 1.068 46 T CA 0.964 62.814 62.100 -0.417 0.000 1.131 46 T CB 0.059 68.537 68.868 -0.650 0.000 0.871 46 T HN 0.338 nan 8.240 nan 0.000 0.479 47 D N 0.952 121.314 120.400 -0.064 0.000 2.218 47 D HA -0.044 4.596 4.640 0.001 0.000 0.204 47 D C 2.149 178.470 176.300 0.035 0.000 0.976 47 D CA 0.673 54.672 54.000 -0.002 0.000 0.853 47 D CB -0.091 40.705 40.800 -0.006 0.000 0.939 47 D HN 0.322 nan 8.370 nan 0.000 0.481 48 V N 1.425 121.365 119.914 0.043 0.000 2.490 48 V HA -0.209 3.912 4.120 0.001 0.000 0.250 48 V C 2.364 178.595 176.094 0.229 0.000 1.061 48 V CA 0.832 63.200 62.300 0.113 0.000 1.064 48 V CB -0.240 31.655 31.823 0.120 0.000 0.670 48 V HN 0.259 nan 8.190 nan 0.000 0.461 49 L N -0.110 121.245 121.223 0.220 0.000 2.353 49 L HA -0.141 4.200 4.340 0.001 0.000 0.220 49 L C 2.240 179.269 176.870 0.266 0.000 1.133 49 L CA 1.651 56.687 54.840 0.326 0.000 0.798 49 L CB -1.400 40.853 42.059 0.324 0.000 0.922 49 L HN 0.423 nan 8.230 nan 0.000 0.445 50 K N -0.301 120.187 120.400 0.146 0.000 2.280 50 K HA -0.095 4.225 4.320 0.001 0.000 0.202 50 K C 1.929 178.536 176.600 0.013 0.000 1.047 50 K CA 0.684 57.011 56.287 0.066 0.000 0.942 50 K CB -0.002 32.514 32.500 0.027 0.000 0.739 50 K HN 0.319 nan 8.250 nan 0.000 0.457 51 L N -0.659 120.544 121.223 -0.033 0.000 2.492 51 L HA -0.016 4.325 4.340 0.001 0.000 0.223 51 L C 1.187 177.756 176.870 -0.502 0.000 1.132 51 L CA 0.705 55.361 54.840 -0.308 0.000 0.850 51 L CB -0.011 41.752 42.059 -0.493 0.000 0.966 51 L HN 0.101 nan 8.230 nan 0.000 0.454 52 F N -2.257 117.705 119.950 0.020 0.000 2.667 52 F HA 0.166 4.694 4.527 0.001 0.000 0.288 52 F C 1.360 177.177 175.800 0.029 0.000 1.086 52 F CA -0.697 57.318 58.000 0.025 0.000 1.297 52 F CB -0.275 38.741 39.000 0.026 0.000 1.059 52 F HN -0.138 nan 8.300 nan 0.000 0.624 53 C N 1.703 121.133 119.300 0.216 0.000 2.443 53 C HA 0.124 4.585 4.460 0.001 0.000 0.369 53 C C 1.765 176.794 174.990 0.064 0.000 1.241 53 C CA -0.689 58.404 59.018 0.124 0.000 2.413 53 C CB 0.839 28.638 27.740 0.099 0.000 2.451 53 C HN 0.444 nan 8.230 nan 0.000 0.595 54 D N 0.674 121.105 120.400 0.052 0.000 2.123 54 D HA -0.016 4.625 4.640 0.001 0.000 0.200 54 D C -0.064 176.226 176.300 -0.017 0.000 0.976 54 D CA 1.545 55.562 54.000 0.028 0.000 0.831 54 D CB 0.122 40.951 40.800 0.050 0.000 0.974 54 D HN 0.633 nan 8.370 nan 0.000 0.469 55 N N -0.571 118.093 118.700 -0.060 0.000 2.308 55 N HA 0.364 5.105 4.740 0.001 0.000 0.283 55 N C -1.649 173.691 175.510 -0.285 0.000 1.105 55 N CA -0.622 52.311 53.050 -0.194 0.000 0.840 55 N CB 2.546 40.848 38.487 -0.308 0.000 1.633 55 N HN -0.114 nan 8.380 nan 0.000 0.476 56 L N 1.972 123.034 121.223 -0.267 0.000 2.325 56 L HA 0.534 4.875 4.340 0.001 0.000 0.281 56 L C -1.704 175.038 176.870 -0.212 0.000 1.004 56 L CA -0.571 54.175 54.840 -0.156 0.000 0.823 56 L CB 0.345 42.419 42.059 0.026 0.000 1.236 56 L HN 0.558 nan 8.230 nan 0.000 0.415 57 Y N 3.566 123.927 120.300 0.102 0.000 2.425 57 Y HA 0.387 4.938 4.550 0.001 0.000 0.347 57 Y C -0.063 175.901 175.900 0.106 0.000 0.976 57 Y CA -0.403 57.751 58.100 0.090 0.000 1.190 57 Y CB 0.921 39.423 38.460 0.070 0.000 1.136 57 Y HN 0.544 nan 8.280 nan 0.000 0.517 58 D N 3.740 124.269 120.400 0.215 0.000 2.453 58 D HA 0.058 4.699 4.640 0.001 0.000 0.238 58 D C 0.743 177.124 176.300 0.135 0.000 1.088 58 D CA -0.554 53.542 54.000 0.160 0.000 0.854 58 D CB 0.887 41.753 40.800 0.110 0.000 1.076 58 D HN 0.780 nan 8.370 nan 0.000 0.533 59 E N 3.324 123.599 120.200 0.125 0.000 2.418 59 E HA -0.089 4.262 4.350 0.001 0.000 0.197 59 E C 1.207 177.851 176.600 0.073 0.000 1.026 59 E CA 0.542 57.000 56.400 0.095 0.000 0.862 59 E CB 0.169 29.918 29.700 0.082 0.000 0.799 59 E HN 0.511 nan 8.360 nan 0.000 0.518 60 I N 1.185 121.796 120.570 0.068 0.000 2.400 60 I HA -0.138 4.033 4.170 0.001 0.000 0.248 60 I C 2.693 178.838 176.117 0.048 0.000 1.109 60 I CA 0.787 62.118 61.300 0.051 0.000 1.425 60 I CB -0.131 37.895 38.000 0.043 0.000 1.094 60 I HN 0.048 nan 8.210 nan 0.000 0.425 61 K N 0.435 120.868 120.400 0.054 0.000 2.097 61 K HA -0.191 4.130 4.320 0.001 0.000 0.205 61 K C 0.187 176.819 176.600 0.052 0.000 1.050 61 K CA 1.402 57.718 56.287 0.048 0.000 0.938 61 K CB 0.214 32.744 32.500 0.051 0.000 0.718 61 K HN 0.078 nan 8.250 nan 0.000 0.442 62 D N -0.535 119.905 120.400 0.066 0.000 2.346 62 D HA 0.209 4.850 4.640 0.001 0.000 0.255 62 D C -2.360 173.981 176.300 0.069 0.000 1.276 62 D CA -2.252 51.788 54.000 0.067 0.000 0.941 62 D CB 1.810 42.658 40.800 0.081 0.000 1.199 62 D HN -0.120 nan 8.370 nan 0.000 0.537 63 P HA 0.020 nan 4.420 nan 0.000 0.230 63 P C 0.579 177.911 177.300 0.054 0.000 1.158 63 P CA 0.439 63.570 63.100 0.051 0.000 0.769 63 P CB 0.339 32.063 31.700 0.040 0.000 0.807 64 L N -1.294 119.962 121.223 0.056 0.000 3.062 64 L HA 0.211 4.552 4.340 0.001 0.000 0.255 64 L C 0.248 177.156 176.870 0.065 0.000 1.274 64 L CA -0.840 54.035 54.840 0.057 0.000 1.047 64 L CB -1.047 41.039 42.059 0.045 0.000 1.402 64 L HN 0.015 nan 8.230 nan 0.000 0.550 65 L N 1.544 122.813 121.223 0.077 0.000 2.490 65 L HA 0.091 4.432 4.340 0.001 0.000 0.274 65 L C 0.963 177.872 176.870 0.064 0.000 1.201 65 L CA 0.492 55.378 54.840 0.078 0.000 0.869 65 L CB 0.104 42.220 42.059 0.095 0.000 1.123 65 L HN 0.210 nan 8.230 nan 0.000 0.484 66 N N 2.283 120.994 118.700 0.017 0.000 2.448 66 N HA -0.022 4.719 4.740 0.001 0.000 0.250 66 N C 1.027 176.470 175.510 -0.113 0.000 1.136 66 N CA -0.070 52.944 53.050 -0.060 0.000 0.953 66 N CB 0.321 38.764 38.487 -0.073 0.000 1.251 66 N HN 0.698 nan 8.380 nan 0.000 0.502 67 H N 2.701 121.746 119.070 -0.043 0.000 2.456 67 H HA -0.011 4.545 4.556 0.001 0.000 0.296 67 H C 1.610 176.911 175.328 -0.045 0.000 1.079 67 H CA 1.140 57.150 56.048 -0.064 0.000 1.322 67 H CB 0.035 29.771 29.762 -0.042 0.000 1.388 67 H HN 0.490 nan 8.280 nan 0.000 0.538 68 I N 1.024 121.284 120.570 -0.516 0.000 2.202 68 I HA -0.234 3.936 4.170 0.001 0.000 0.242 68 I C 1.928 177.975 176.117 -0.117 0.000 1.091 68 I CA 1.548 62.693 61.300 -0.258 0.000 1.368 68 I CB -0.389 37.436 38.000 -0.292 0.000 1.058 68 I HN 0.396 nan 8.210 nan 0.000 0.410 69 N N 0.920 119.548 118.700 -0.120 0.000 2.166 69 N HA -0.134 4.607 4.740 0.001 0.000 0.186 69 N C 1.991 177.486 175.510 -0.025 0.000 1.019 69 N CA 1.020 54.037 53.050 -0.055 0.000 0.856 69 N CB -0.052 38.410 38.487 -0.042 0.000 0.993 69 N HN 0.271 nan 8.380 nan 0.000 0.426 70 I N 0.648 121.178 120.570 -0.067 0.000 2.208 70 I HA -0.250 3.921 4.170 0.001 0.000 0.245 70 I C 2.057 178.237 176.117 0.105 0.000 1.097 70 I CA 1.010 62.264 61.300 -0.076 0.000 1.363 70 I CB -0.259 37.549 38.000 -0.320 0.000 1.051 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 V N 0.696 120.637 119.914 0.044 0.000 2.358 71 V HA -0.241 3.880 4.120 0.001 0.000 0.246 71 V C 2.273 178.418 176.094 0.084 0.000 1.047 71 V CA 1.817 64.162 62.300 0.075 0.000 1.035 71 V CB -0.637 31.214 31.823 0.047 0.000 0.658 71 V HN 0.443 nan 8.190 nan 0.000 0.452 72 E N 0.072 120.296 120.200 0.040 0.000 2.204 72 E HA -0.193 4.157 4.350 0.001 0.000 0.194 72 E C 1.914 178.521 176.600 0.012 0.000 0.989 72 E CA 0.944 57.354 56.400 0.017 0.000 0.824 72 E CB -0.279 29.419 29.700 -0.004 0.000 0.756 72 E HN 0.659 nan 8.360 nan 0.000 0.477 73 N N 0.181 118.888 118.700 0.012 0.000 2.521 73 N HA -0.074 4.666 4.740 0.001 0.000 0.188 73 N C -0.455 174.871 175.510 -0.306 0.000 1.146 73 N CA 0.146 53.126 53.050 -0.116 0.000 0.893 73 N CB 0.251 38.658 38.487 -0.132 0.000 0.975 73 N HN 0.130 nan 8.380 nan 0.000 0.451 74 H N -1.029 118.071 119.070 0.050 0.000 2.690 74 H HA 0.253 4.810 4.556 0.001 0.000 0.368 74 H C -0.088 175.256 175.328 0.027 0.000 1.150 74 H CA -0.628 55.465 56.048 0.074 0.000 1.174 74 H CB 1.867 31.681 29.762 0.087 0.000 1.684 74 H HN -0.008 nan 8.280 nan 0.000 0.538 75 E N 1.067 121.347 120.200 0.134 0.000 2.307 75 E HA 0.056 4.407 4.350 0.001 0.000 0.195 75 E C -0.609 175.767 176.600 -0.374 0.000 0.975 75 E CA 0.456 56.755 56.400 -0.168 0.000 0.878 75 E CB 0.590 30.129 29.700 -0.268 0.000 0.845 75 E HN 0.419 nan 8.360 nan 0.000 0.488 76 Y N -0.157 120.254 120.300 0.185 0.000 2.442 76 Y HA 0.485 5.036 4.550 0.001 0.000 0.344 76 Y C -0.364 175.599 175.900 0.104 0.000 0.976 76 Y CA -0.861 57.333 58.100 0.156 0.000 1.040 76 Y CB 1.474 39.901 38.460 -0.054 0.000 1.228 76 Y HN -0.186 nan 8.280 nan 0.000 0.451 77 I N 4.902 125.669 120.570 0.328 0.000 2.439 77 I HA 0.313 4.484 4.170 0.001 0.000 0.283 77 I C -1.451 174.818 176.117 0.253 0.000 1.023 77 I CA -0.654 60.748 61.300 0.170 0.000 1.100 77 I CB 1.226 39.283 38.000 0.096 0.000 1.238 77 I HN 0.327 nan 8.210 nan 0.000 0.445 78 L N 6.878 128.183 121.223 0.136 0.000 2.317 78 L HA 0.481 4.821 4.340 0.001 0.000 0.281 78 L C -0.106 176.815 176.870 0.085 0.000 1.024 78 L CA -0.674 54.284 54.840 0.196 0.000 0.810 78 L CB 1.766 43.891 42.059 0.110 0.000 1.240 78 L HN 0.291 nan 8.230 nan 0.000 0.427 79 V N 5.670 125.666 119.914 0.136 0.000 2.277 79 V HA 0.649 4.770 4.120 0.001 0.000 0.269 79 V C -1.215 174.907 176.094 0.048 0.000 1.036 79 V CA -0.389 61.934 62.300 0.039 0.000 0.821 79 V CB 0.988 32.834 31.823 0.038 0.000 1.052 79 V HN 0.632 nan 8.190 nan 0.000 0.462 80 L N 9.350 130.517 121.223 -0.094 0.000 2.482 80 L HA 0.801 5.141 4.340 0.001 0.000 0.269 80 L C -2.764 173.924 176.870 -0.304 0.000 0.967 80 L CA -1.415 53.287 54.840 -0.230 0.000 0.851 80 L CB 2.541 44.328 42.059 -0.452 0.000 1.242 80 L HN 0.403 nan 8.230 nan 0.000 0.404 81 P HA 0.492 nan 4.420 nan 0.000 0.276 81 P C -1.421 175.818 177.300 -0.102 0.000 1.244 81 P CA -0.493 62.496 63.100 -0.186 0.000 0.801 81 P CB 1.163 32.760 31.700 -0.171 0.000 1.006 82 A N 1.388 124.182 122.820 -0.044 0.000 2.258 82 A HA 0.557 4.877 4.320 0.001 0.000 0.316 82 A C 0.295 177.883 177.584 0.006 0.000 1.279 82 A CA -0.339 51.694 52.037 -0.007 0.000 0.876 82 A CB 0.011 19.030 19.000 0.032 0.000 1.170 82 A HN 0.539 nan 8.150 nan 0.000 0.520 83 S N 1.980 117.679 115.700 -0.001 0.000 2.617 83 S HA 0.523 4.994 4.470 0.001 0.000 0.269 83 S C 1.330 175.963 174.600 0.055 0.000 1.292 83 S CA -0.085 58.125 58.200 0.017 0.000 1.010 83 S CB 1.385 64.582 63.200 -0.005 0.000 0.944 83 S HN 1.535 nan 8.310 nan 0.000 0.536 84 A N 1.921 124.788 122.820 0.079 0.000 1.908 84 A HA -0.199 4.122 4.320 0.001 0.000 0.218 84 A C 2.175 179.797 177.584 0.063 0.000 1.181 84 A CA 1.827 53.921 52.037 0.095 0.000 0.627 84 A CB -1.419 17.644 19.000 0.105 0.000 0.818 84 A HN 0.995 nan 8.150 nan 0.000 0.445 85 N N -0.855 117.875 118.700 0.049 0.000 2.036 85 N HA -0.177 4.564 4.740 0.001 0.000 0.195 85 N C 1.689 177.214 175.510 0.026 0.000 1.037 85 N CA 2.225 55.296 53.050 0.035 0.000 0.855 85 N CB -0.247 38.258 38.487 0.031 0.000 1.033 85 N HN 0.414 nan 8.380 nan 0.000 0.423 86 T N 1.505 116.072 114.554 0.022 0.000 2.821 86 T HA 0.005 4.356 4.350 0.001 0.000 0.267 86 T C 2.044 176.757 174.700 0.021 0.000 1.046 86 T CA 0.737 62.846 62.100 0.015 0.000 1.139 86 T CB -0.063 68.810 68.868 0.008 0.000 0.871 86 T HN 0.228 nan 8.240 nan 0.000 0.454 87 I N 1.585 122.176 120.570 0.035 0.000 2.127 87 I HA -0.245 3.926 4.170 0.001 0.000 0.241 87 I C 2.236 178.370 176.117 0.029 0.000 1.075 87 I CA 1.534 62.858 61.300 0.041 0.000 1.334 87 I CB -0.459 37.582 38.000 0.070 0.000 1.040 87 I HN 0.341 nan 8.210 nan 0.000 0.405 88 N N 0.309 119.027 118.700 0.030 0.000 2.244 88 N HA -0.168 4.572 4.740 0.001 0.000 0.183 88 N C 1.770 177.284 175.510 0.007 0.000 1.016 88 N CA 0.839 53.902 53.050 0.021 0.000 0.866 88 N CB 0.020 38.525 38.487 0.029 0.000 0.980 88 N HN 0.333 nan 8.380 nan 0.000 0.430 89 K N 0.875 121.278 120.400 0.005 0.000 2.025 89 K HA -0.019 4.302 4.320 0.001 0.000 0.207 89 K C 1.958 178.552 176.600 -0.011 0.000 1.049 89 K CA 0.873 57.157 56.287 -0.006 0.000 0.933 89 K CB -0.066 32.431 32.500 -0.005 0.000 0.714 89 K HN 0.158 nan 8.250 nan 0.000 0.438 90 I N 1.181 121.749 120.570 -0.004 0.000 2.163 90 I HA -0.295 3.876 4.170 0.001 0.000 0.243 90 I C 2.497 178.605 176.117 -0.014 0.000 1.085 90 I CA 1.197 62.493 61.300 -0.006 0.000 1.347 90 I CB -0.460 37.545 38.000 0.008 0.000 1.044 90 I HN 0.155 nan 8.210 nan 0.000 0.408 91 A N 0.794 123.610 122.820 -0.007 0.000 1.978 91 A HA -0.223 4.098 4.320 0.001 0.000 0.220 91 A C 1.776 179.346 177.584 -0.025 0.000 1.170 91 A CA 2.200 54.230 52.037 -0.013 0.000 0.636 91 A CB -0.813 18.185 19.000 -0.003 0.000 0.810 91 A HN 0.521 nan 8.150 nan 0.000 0.448 92 N N -1.489 117.197 118.700 -0.024 0.000 2.270 92 N HA 0.348 5.089 4.740 0.001 0.000 0.198 92 N C 0.879 176.364 175.510 -0.041 0.000 1.117 92 N CA 0.736 53.767 53.050 -0.031 0.000 0.845 92 N CB 0.533 39.004 38.487 -0.027 0.000 0.980 92 N HN 0.547 nan 8.380 nan 0.000 0.486 93 G N 0.787 109.559 108.800 -0.047 0.000 2.155 93 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 93 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 93 G C 0.030 174.902 174.900 -0.048 0.000 0.983 93 G CA -0.183 44.883 45.100 -0.057 0.000 0.676 93 G HN 0.323 nan 8.290 nan 0.000 0.528 94 I N 1.112 121.659 120.570 -0.037 0.000 2.452 94 I HA 0.301 4.472 4.170 0.001 0.000 0.287 94 I C 1.106 177.202 176.117 -0.036 0.000 1.079 94 I CA -0.143 61.136 61.300 -0.034 0.000 1.387 94 I CB 0.690 38.674 38.000 -0.027 0.000 1.404 94 I HN 0.374 nan 8.210 nan 0.000 0.522 95 C N 2.322 121.595 119.300 -0.044 0.000 3.335 95 C HA 0.357 4.818 4.460 0.001 0.000 0.217 95 C C 0.646 175.604 174.990 -0.054 0.000 1.330 95 C CA -0.864 58.122 59.018 -0.054 0.000 1.470 95 C CB -0.926 26.767 27.740 -0.079 0.000 1.806 95 C HN 0.788 nan 8.230 nan 0.000 0.468 96 D N 0.679 121.058 120.400 -0.035 0.000 2.328 96 D HA 0.095 4.736 4.640 0.001 0.000 0.221 96 D C 0.253 176.542 176.300 -0.018 0.000 1.072 96 D CA 0.257 54.242 54.000 -0.026 0.000 0.850 96 D CB -0.086 40.704 40.800 -0.017 0.000 0.922 96 D HN 0.730 nan 8.370 nan 0.000 0.516 97 N N -1.247 117.440 118.700 -0.022 0.000 2.732 97 N HA 0.161 4.902 4.740 0.001 0.000 0.259 97 N C 0.226 175.724 175.510 -0.020 0.000 1.402 97 N CA -0.974 52.072 53.050 -0.007 0.000 0.829 97 N CB 0.951 39.445 38.487 0.012 0.000 1.495 97 N HN -0.133 nan 8.380 nan 0.000 0.511 98 L N 0.427 121.650 121.223 -0.001 0.000 1.989 98 L HA 0.062 4.402 4.340 0.001 0.000 0.211 98 L C 1.855 178.716 176.870 -0.015 0.000 1.071 98 L CA 1.569 56.405 54.840 -0.005 0.000 0.749 98 L CB -0.942 41.137 42.059 0.033 0.000 0.890 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.457 119.766 121.223 0.001 0.000 1.990 99 L HA -0.283 4.057 4.340 0.001 0.000 0.213 99 L C 2.453 179.310 176.870 -0.021 0.000 1.072 99 L CA 2.382 57.215 54.840 -0.011 0.000 0.755 99 L CB -0.641 41.417 42.059 -0.003 0.000 0.889 99 L HN 0.410 nan 8.230 nan 0.000 0.432 100 T N -1.545 112.997 114.554 -0.019 0.000 2.915 100 T HA -0.148 4.203 4.350 0.001 0.000 0.269 100 T C 1.652 176.327 174.700 -0.042 0.000 1.071 100 T CA 1.778 63.864 62.100 -0.023 0.000 1.132 100 T CB -0.165 68.691 68.868 -0.019 0.000 0.878 100 T HN 0.515 nan 8.240 nan 0.000 0.479 101 T N 0.896 115.407 114.554 -0.071 0.000 2.857 101 T HA 0.015 4.365 4.350 0.001 0.000 0.266 101 T C 1.957 176.604 174.700 -0.088 0.000 1.048 101 T CA 0.744 62.762 62.100 -0.137 0.000 1.139 101 T CB -0.238 68.474 68.868 -0.261 0.000 0.874 101 T HN 0.176 nan 8.240 nan 0.000 0.455 102 V N 0.804 120.696 119.914 -0.036 0.000 2.427 102 V HA -0.173 3.948 4.120 0.001 0.000 0.248 102 V C 2.705 178.815 176.094 0.026 0.000 1.051 102 V CA 1.287 63.595 62.300 0.012 0.000 1.048 102 V CB -0.586 31.221 31.823 -0.026 0.000 0.666 102 V HN 0.589 nan 8.190 nan 0.000 0.456 103 C N -0.575 118.733 119.300 0.012 0.000 2.435 103 C HA -0.076 4.385 4.460 0.001 0.000 0.279 103 C C 2.624 177.654 174.990 0.067 0.000 1.321 103 C CA 0.999 60.038 59.018 0.035 0.000 1.752 103 C CB -0.982 26.770 27.740 0.020 0.000 1.959 103 C HN 0.643 nan 8.230 nan 0.000 0.500 104 L N 0.817 122.065 121.223 0.040 0.000 2.044 104 L HA -0.103 4.237 4.340 0.001 0.000 0.205 104 L C 2.555 179.505 176.870 0.134 0.000 1.075 104 L CA 2.087 56.951 54.840 0.040 0.000 0.747 104 L CB -0.804 41.243 42.059 -0.020 0.000 0.903 104 L HN 0.220 nan 8.230 nan 0.000 0.435 105 T N -0.571 114.061 114.554 0.129 0.000 2.788 105 T HA -0.074 4.277 4.350 0.001 0.000 0.268 105 T C 1.237 176.062 174.700 0.209 0.000 1.044 105 T CA 1.282 63.494 62.100 0.186 0.000 1.139 105 T CB -0.557 68.432 68.868 0.203 0.000 0.867 105 T HN 0.558 nan 8.240 nan 0.000 0.454 106 G N 0.716 109.604 108.800 0.147 0.000 3.959 106 G HA2 0.323 4.284 3.960 0.001 0.000 0.298 106 G HA3 0.323 4.284 3.960 0.001 0.000 0.298 106 G C 0.798 175.711 174.900 0.021 0.000 1.211 106 G CA -0.427 44.705 45.100 0.053 0.000 1.001 106 G HN 0.612 nan 8.290 nan 0.000 0.561 107 Y N -0.656 119.633 120.300 -0.018 0.000 2.315 107 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 107 Y C 2.164 178.024 175.900 -0.066 0.000 1.154 107 Y CA 1.253 59.329 58.100 -0.039 0.000 1.229 107 Y CB -0.344 38.095 38.460 -0.036 0.000 0.980 107 Y HN 0.365 nan 8.280 nan 0.000 0.540 108 Q N 0.731 120.100 119.800 -0.719 0.000 2.297 108 Q HA -0.020 4.321 4.340 0.001 0.000 0.204 108 Q C 1.099 176.925 176.000 -0.290 0.000 0.962 108 Q CA 1.244 56.722 55.803 -0.541 0.000 0.879 108 Q CB -0.008 28.359 28.738 -0.618 0.000 0.947 108 Q HN 0.606 nan 8.270 nan 0.000 0.462 109 K N -0.162 120.123 120.400 -0.191 0.000 2.414 109 K HA 0.165 4.485 4.320 0.001 0.000 0.204 109 K C -0.612 176.002 176.600 0.023 0.000 1.026 109 K CA -0.280 55.978 56.287 -0.049 0.000 1.108 109 K CB 0.684 33.194 32.500 0.016 0.000 0.855 109 K HN -0.031 nan 8.250 nan 0.000 0.517 110 L N 1.313 122.455 121.223 -0.135 0.000 2.331 110 L HA 0.337 4.678 4.340 0.001 0.000 0.278 110 L C -1.008 175.695 176.870 -0.278 0.000 1.106 110 L CA -0.015 54.790 54.840 -0.059 0.000 0.824 110 L CB 0.177 42.225 42.059 -0.019 0.000 1.142 110 L HN -0.056 nan 8.230 nan 0.000 0.443 111 F N 5.658 125.669 119.950 0.102 0.000 2.539 111 F HA 0.500 5.027 4.527 0.001 0.000 0.328 111 F C -0.131 175.660 175.800 -0.015 0.000 1.148 111 F CA -0.550 57.520 58.000 0.116 0.000 0.940 111 F CB 1.122 40.273 39.000 0.251 0.000 1.194 111 F HN 0.179 nan 8.300 nan 0.000 0.438 112 I N 3.864 124.423 120.570 -0.018 0.000 2.354 112 I HA 0.327 4.498 4.170 0.001 0.000 0.292 112 I C -1.052 174.827 176.117 -0.397 0.000 0.989 112 I CA -0.566 60.679 61.300 -0.093 0.000 1.188 112 I CB 1.229 39.224 38.000 -0.009 0.000 1.342 112 I HN 0.415 nan 8.210 nan 0.000 0.457 113 F N 6.885 126.773 119.950 -0.102 0.000 2.363 113 F HA 0.395 4.923 4.527 0.001 0.000 0.366 113 F C -2.224 173.481 175.800 -0.159 0.000 1.083 113 F CA -2.375 55.487 58.000 -0.229 0.000 1.176 113 F CB 0.610 39.374 39.000 -0.394 0.000 1.432 113 F HN 0.192 nan 8.300 nan 0.000 0.482 114 P HA -0.030 nan 4.420 nan 0.000 0.266 114 P C -0.531 176.731 177.300 -0.063 0.000 1.195 114 P CA 0.143 63.255 63.100 0.020 0.000 0.768 114 P CB 0.543 32.288 31.700 0.075 0.000 0.838 115 N N 3.395 122.072 118.700 -0.038 0.000 2.542 115 N HA 0.489 5.229 4.740 0.001 0.000 0.288 115 N C -1.314 174.186 175.510 -0.017 0.000 1.115 115 N CA -0.368 52.644 53.050 -0.064 0.000 0.924 115 N CB 0.850 39.291 38.487 -0.076 0.000 1.526 115 N HN 0.408 nan 8.380 nan 0.000 0.515 116 M N 0.914 120.506 119.600 -0.012 0.000 2.956 116 M HA 0.356 4.837 4.480 0.001 0.000 0.272 116 M C -1.655 174.669 176.300 0.040 0.000 1.132 116 M CA -1.001 54.325 55.300 0.043 0.000 0.805 116 M CB 1.220 33.888 32.600 0.113 0.000 1.639 116 M HN 0.196 nan 8.290 nan 0.000 0.520 117 N N 0.859 119.598 118.700 0.065 0.000 2.479 117 N HA 0.083 4.824 4.740 0.001 0.000 0.257 117 N C 0.482 176.050 175.510 0.098 0.000 1.232 117 N CA 0.008 53.095 53.050 0.062 0.000 0.920 117 N CB 1.217 39.743 38.487 0.065 0.000 1.105 117 N HN 0.795 nan 8.380 nan 0.000 0.444 118 I N 3.776 124.394 120.570 0.080 0.000 2.248 118 I HA -0.235 3.936 4.170 0.001 0.000 0.248 118 I C 2.549 178.773 176.117 0.178 0.000 1.107 118 I CA 1.493 62.870 61.300 0.128 0.000 1.373 118 I CB -0.352 37.697 38.000 0.082 0.000 1.055 118 I HN 0.688 nan 8.210 nan 0.000 0.418 119 R N -0.221 120.351 120.500 0.120 0.000 2.096 119 R HA -0.148 4.193 4.340 0.001 0.000 0.235 119 R C 2.195 178.561 176.300 0.111 0.000 1.127 119 R CA 1.714 57.874 56.100 0.100 0.000 0.968 119 R CB -0.223 30.119 30.300 0.069 0.000 0.861 119 R HN 0.359 nan 8.270 nan 0.000 0.440 120 M N -0.831 118.850 119.600 0.136 0.000 2.175 120 M HA -0.177 4.304 4.480 0.001 0.000 0.264 120 M C 2.014 178.418 176.300 0.173 0.000 1.063 120 M CA 1.332 56.713 55.300 0.136 0.000 1.119 120 M CB -0.416 32.267 32.600 0.140 0.000 1.377 120 M HN 0.377 nan 8.290 nan 0.000 0.415 121 W N 1.043 122.352 121.300 0.014 0.000 2.392 121 W HA -0.112 4.549 4.660 0.001 0.000 0.279 121 W C 1.577 178.093 176.519 -0.004 0.000 1.225 121 W CA 1.444 58.794 57.345 0.008 0.000 1.233 121 W CB -0.155 29.311 29.460 0.010 0.000 1.122 121 W HN 0.248 nan 8.180 nan 0.000 0.561 122 G N 0.690 109.488 108.800 -0.002 0.000 2.920 122 G HA2 -0.178 3.783 3.960 0.001 0.000 0.208 122 G HA3 -0.178 3.783 3.960 0.001 0.000 0.208 122 G C 0.559 175.357 174.900 -0.170 0.000 1.159 122 G CA -0.351 44.676 45.100 -0.122 0.000 0.784 122 G HN 0.090 nan 8.290 nan 0.000 0.535 123 N N 1.128 119.742 118.700 -0.142 0.000 2.447 123 N HA 0.058 4.799 4.740 0.001 0.000 0.263 123 N C -1.440 173.900 175.510 -0.282 0.000 1.226 123 N CA -1.126 51.833 53.050 -0.151 0.000 0.906 123 N CB 1.875 40.349 38.487 -0.020 0.000 1.060 123 N HN -0.100 nan 8.380 nan 0.000 0.468 124 P HA -0.104 nan 4.420 nan 0.000 0.215 124 P C 0.824 177.822 177.300 -0.502 0.000 1.153 124 P CA 1.529 64.289 63.100 -0.567 0.000 0.853 124 P CB 0.005 31.209 31.700 -0.826 0.000 0.788 125 F N -1.393 118.511 119.950 -0.076 0.000 2.186 125 F HA -0.082 4.446 4.527 0.001 0.000 0.299 125 F C 2.244 177.996 175.800 -0.081 0.000 1.090 125 F CA 0.316 58.277 58.000 -0.066 0.000 1.307 125 F CB -1.319 37.654 39.000 -0.045 0.000 1.019 125 F HN -0.139 nan 8.300 nan 0.000 0.489 126 L N 0.313 121.554 121.223 0.030 0.000 1.994 126 L HA -0.181 4.160 4.340 0.001 0.000 0.208 126 L C 2.424 179.209 176.870 -0.142 0.000 1.071 126 L CA 1.824 56.639 54.840 -0.041 0.000 0.745 126 L CB -0.962 41.052 42.059 -0.075 0.000 0.892 126 L HN 0.007 nan 8.230 nan 0.000 0.431 127 Q N 0.216 119.864 119.800 -0.253 0.000 2.096 127 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 127 Q C 2.349 178.246 176.000 -0.171 0.000 0.982 127 Q CA 2.044 57.668 55.803 -0.298 0.000 0.850 127 Q CB -0.454 28.075 28.738 -0.347 0.000 0.901 127 Q HN 0.615 nan 8.270 nan 0.000 0.422 128 K N 0.611 120.936 120.400 -0.124 0.000 2.097 128 K HA -0.113 4.208 4.320 0.001 0.000 0.206 128 K C 1.583 178.160 176.600 -0.039 0.000 1.049 128 K CA 1.438 57.684 56.287 -0.068 0.000 0.933 128 K CB -0.013 32.469 32.500 -0.031 0.000 0.717 128 K HN 0.251 nan 8.250 nan 0.000 0.442 129 N N 0.049 118.733 118.700 -0.028 0.000 2.270 129 N HA -0.051 4.690 4.740 0.001 0.000 0.181 129 N C 1.716 177.214 175.510 -0.021 0.000 1.016 129 N CA 0.888 53.931 53.050 -0.013 0.000 0.870 129 N CB 0.027 38.517 38.487 0.005 0.000 0.979 129 N HN 0.137 nan 8.380 nan 0.000 0.431 130 I N 1.143 121.686 120.570 -0.045 0.000 2.315 130 I HA -0.228 3.942 4.170 0.001 0.000 0.248 130 I C 1.416 177.521 176.117 -0.019 0.000 1.117 130 I CA 1.035 62.319 61.300 -0.028 0.000 1.404 130 I CB -0.177 37.783 38.000 -0.067 0.000 1.071 130 I HN 0.119 nan 8.210 nan 0.000 0.419 131 D N 0.685 121.062 120.400 -0.039 0.000 2.117 131 D HA -0.170 4.471 4.640 0.001 0.000 0.197 131 D C 2.021 178.311 176.300 -0.017 0.000 0.987 131 D CA 1.041 55.025 54.000 -0.027 0.000 0.829 131 D CB -0.333 40.443 40.800 -0.039 0.000 0.961 131 D HN 0.145 nan 8.370 nan 0.000 0.460 132 L N 0.737 121.950 121.223 -0.018 0.000 2.042 132 L HA -0.137 4.204 4.340 0.001 0.000 0.210 132 L C 2.194 179.059 176.870 -0.009 0.000 1.076 132 L CA 1.383 56.215 54.840 -0.014 0.000 0.749 132 L CB -0.570 41.480 42.059 -0.015 0.000 0.893 132 L HN 0.023 nan 8.230 nan 0.000 0.432 133 L N -0.953 120.268 121.223 -0.003 0.000 2.017 133 L HA -0.237 4.103 4.340 0.001 0.000 0.208 133 L C 2.593 179.467 176.870 0.007 0.000 1.073 133 L CA 1.517 56.360 54.840 0.005 0.000 0.745 133 L CB -0.559 41.509 42.059 0.014 0.000 0.894 133 L HN 0.220 nan 8.230 nan 0.000 0.432 134 K N 0.241 120.646 120.400 0.008 0.000 2.057 134 K HA -0.140 4.180 4.320 0.001 0.000 0.207 134 K C 1.495 178.094 176.600 -0.001 0.000 1.049 134 K CA 1.607 57.899 56.287 0.008 0.000 0.931 134 K CB -0.302 32.208 32.500 0.016 0.000 0.714 134 K HN 0.426 nan 8.250 nan 0.000 0.440 135 N N 0.952 119.651 118.700 -0.002 0.000 2.575 135 N HA -0.036 4.705 4.740 0.001 0.000 0.192 135 N C 0.189 175.698 175.510 -0.001 0.000 1.200 135 N CA 0.008 53.055 53.050 -0.004 0.000 0.897 135 N CB 0.142 38.625 38.487 -0.007 0.000 0.990 135 N HN 0.169 nan 8.380 nan 0.000 0.449 136 N N 0.626 119.329 118.700 0.005 0.000 2.377 136 N HA 0.032 4.772 4.740 0.001 0.000 0.259 136 N C -0.958 174.577 175.510 0.043 0.000 1.332 136 N CA 0.109 53.170 53.050 0.020 0.000 0.877 136 N CB 0.966 39.459 38.487 0.010 0.000 1.299 136 N HN -0.003 nan 8.380 nan 0.000 0.501 137 D N -0.379 120.027 120.400 0.010 0.000 3.090 137 D HA -0.127 4.514 4.640 0.001 0.000 0.215 137 D C -0.669 175.599 176.300 -0.054 0.000 1.140 137 D CA 0.660 54.648 54.000 -0.020 0.000 0.937 137 D CB -0.988 39.808 40.800 -0.007 0.000 1.108 137 D HN 0.039 nan 8.370 nan 0.000 0.420 138 V N 0.469 120.364 119.914 -0.033 0.000 2.350 138 V HA 0.268 4.389 4.120 0.001 0.000 0.276 138 V C 0.550 176.597 176.094 -0.078 0.000 1.028 138 V CA -0.638 61.625 62.300 -0.062 0.000 0.860 138 V CB 1.662 33.485 31.823 -0.000 0.000 0.990 138 V HN -0.046 nan 8.190 nan 0.000 0.453 139 K N 4.084 124.378 120.400 -0.178 0.000 2.378 139 K HA 0.389 4.710 4.320 0.001 0.000 0.288 139 K C -0.635 176.066 176.600 0.169 0.000 1.057 139 K CA 0.141 56.395 56.287 -0.055 0.000 0.971 139 K CB 0.831 33.171 32.500 -0.267 0.000 0.975 139 K HN 0.457 nan 8.250 nan 0.000 0.475 140 V N 4.654 124.714 119.914 0.244 0.000 2.407 140 V HA 0.194 4.315 4.120 0.001 0.000 0.291 140 V C -0.848 175.346 176.094 0.167 0.000 1.018 140 V CA -1.096 61.295 62.300 0.152 0.000 0.842 140 V CB 0.708 32.596 31.823 0.108 0.000 0.996 140 V HN 0.604 nan 8.190 nan 0.000 0.426 141 Y N 3.302 123.340 120.300 -0.436 0.000 2.346 141 Y HA 0.339 4.890 4.550 0.001 0.000 0.330 141 Y C 0.895 176.649 175.900 -0.243 0.000 1.178 141 Y CA 0.084 57.763 58.100 -0.702 0.000 1.331 141 Y CB 1.262 38.849 38.460 -1.455 0.000 1.253 141 Y HN 0.620 nan 8.280 nan 0.000 0.529 142 S N 8.642 124.091 115.700 -0.418 0.000 2.422 142 S HA 0.243 4.713 4.470 0.001 0.000 0.283 142 S C -2.501 171.999 174.600 -0.168 0.000 1.163 142 S CA -1.144 56.933 58.200 -0.204 0.000 1.054 142 S CB 0.243 63.336 63.200 -0.179 0.000 0.967 142 S HN 0.510 nan 8.310 nan 0.000 0.499 143 P HA -0.031 nan 4.420 nan 0.000 0.261 143 P C -0.193 177.023 177.300 -0.139 0.000 1.165 143 P CA 0.272 63.216 63.100 -0.259 0.000 0.759 143 P CB 0.376 31.574 31.700 -0.837 0.000 0.772 144 D N 2.511 122.901 120.400 -0.017 0.000 2.383 144 D HA 0.417 5.058 4.640 0.001 0.000 0.248 144 D C 0.483 176.746 176.300 -0.061 0.000 1.170 144 D CA 0.339 54.336 54.000 -0.005 0.000 0.977 144 D CB 0.788 41.620 40.800 0.052 0.000 1.120 144 D HN 0.274 nan 8.370 nan 0.000 0.481 159 N N 2.619 121.316 118.700 -0.004 0.000 3.185 159 N HA 0.304 5.045 4.740 0.001 0.000 0.238 159 N C -1.663 173.826 175.510 -0.036 0.000 1.451 159 N CA -0.600 52.444 53.050 -0.010 0.000 0.888 159 N CB 1.184 39.671 38.487 -0.000 0.000 1.413 159 N HN 0.226 nan 8.380 nan 0.000 0.511 160 I N 1.541 122.074 120.570 -0.061 0.000 2.529 160 I HA 0.144 4.315 4.170 0.001 0.000 0.284 160 I C 0.743 176.819 176.117 -0.068 0.000 1.082 160 I CA 0.493 61.728 61.300 -0.108 0.000 1.406 160 I CB 0.932 38.820 38.000 -0.187 0.000 1.405 160 I HN 0.468 nan 8.210 nan 0.000 0.548 161 T N 4.181 118.698 114.554 -0.062 0.000 2.930 161 T HA 0.587 4.938 4.350 0.001 0.000 0.290 161 T C 0.092 174.768 174.700 -0.040 0.000 1.052 161 T CA -1.157 60.921 62.100 -0.037 0.000 1.017 161 T CB 1.209 70.064 68.868 -0.022 0.000 1.137 161 T HN 0.234 nan 8.240 nan 0.000 0.511 162 M N 1.547 121.133 119.600 -0.023 0.000 2.250 162 M HA 0.242 4.722 4.480 0.001 0.000 0.325 162 M C -2.190 174.097 176.300 -0.022 0.000 1.084 162 M CA -1.577 53.711 55.300 -0.020 0.000 1.161 162 M CB -0.635 32.002 32.600 0.062 0.000 1.481 162 M HN 0.493 nan 8.290 nan 0.000 0.449 163 P HA 0.092 nan 4.420 nan 0.000 0.271 163 P C -0.329 176.945 177.300 -0.043 0.000 1.216 163 P CA -0.290 62.718 63.100 -0.153 0.000 0.776 163 P CB 0.387 31.793 31.700 -0.491 0.000 0.881 164 N N 2.363 121.041 118.700 -0.037 0.000 2.530 164 N HA 0.002 4.743 4.740 0.001 0.000 0.273 164 N C 1.129 176.594 175.510 -0.075 0.000 1.173 164 N CA -0.180 52.838 53.050 -0.053 0.000 0.967 164 N CB 0.485 38.964 38.487 -0.014 0.000 1.109 164 N HN 0.246 nan 8.380 nan 0.000 0.453 165 I N 3.440 123.927 120.570 -0.137 0.000 2.194 165 I HA -0.241 3.929 4.170 0.001 0.000 0.246 165 I C 2.139 178.205 176.117 -0.085 0.000 1.093 165 I CA 1.686 62.903 61.300 -0.139 0.000 1.355 165 I CB -0.450 37.446 38.000 -0.173 0.000 1.046 165 I HN 0.786 nan 8.210 nan 0.000 0.413 166 E N 0.191 120.360 120.200 -0.050 0.000 2.070 166 E HA -0.308 4.042 4.350 0.001 0.000 0.197 166 E C 1.894 178.515 176.600 0.035 0.000 1.004 166 E CA 2.030 58.424 56.400 -0.011 0.000 0.805 166 E CB -0.151 29.553 29.700 0.006 0.000 0.744 166 E HN 0.646 nan 8.360 nan 0.000 0.451 167 N N 0.173 118.918 118.700 0.074 0.000 2.106 167 N HA -0.152 4.589 4.740 0.001 0.000 0.188 167 N C 1.985 177.638 175.510 0.238 0.000 1.029 167 N CA 1.818 54.988 53.050 0.200 0.000 0.848 167 N CB -0.467 38.190 38.487 0.283 0.000 1.007 167 N HN 0.255 nan 8.380 nan 0.000 0.423 168 V N -0.824 119.124 119.914 0.056 0.000 2.392 168 V HA -0.144 3.977 4.120 0.001 0.000 0.249 168 V C 2.056 178.205 176.094 0.092 0.000 1.059 168 V CA 1.303 63.609 62.300 0.011 0.000 1.051 168 V CB -0.881 30.715 31.823 -0.379 0.000 0.658 168 V HN 0.126 nan 8.190 nan 0.000 0.455 169 L N 1.750 122.970 121.223 -0.006 0.000 2.017 169 L HA -0.116 4.224 4.340 0.001 0.000 0.208 169 L C 2.413 179.275 176.870 -0.013 0.000 1.073 169 L CA 2.404 57.199 54.840 -0.075 0.000 0.745 169 L CB -1.290 40.671 42.059 -0.164 0.000 0.894 169 L HN 0.482 nan 8.230 nan 0.000 0.432 170 N N -1.604 117.143 118.700 0.078 0.000 2.039 170 N HA -0.247 4.494 4.740 0.001 0.000 0.193 170 N C 1.917 177.527 175.510 0.168 0.000 1.044 170 N CA 1.349 54.462 53.050 0.105 0.000 0.847 170 N CB -0.383 38.189 38.487 0.141 0.000 1.030 170 N HN 0.221 nan 8.380 nan 0.000 0.422 171 F N 2.205 122.256 119.950 0.168 0.000 2.087 171 F HA -0.238 4.290 4.527 0.001 0.000 0.299 171 F C 2.094 178.008 175.800 0.189 0.000 1.100 171 F CA 1.262 59.407 58.000 0.242 0.000 1.226 171 F CB -0.295 38.975 39.000 0.450 0.000 0.983 171 F HN -0.194 nan 8.300 nan 0.000 0.479 172 V N 0.063 120.124 119.914 0.245 0.000 2.759 172 V HA -0.237 3.884 4.120 0.001 0.000 0.256 172 V C 2.008 177.947 176.094 -0.257 0.000 1.080 172 V CA 0.994 63.117 62.300 -0.295 0.000 1.101 172 V CB -0.288 31.313 31.823 -0.369 0.000 0.698 172 V HN 0.334 nan 8.190 nan 0.000 0.477 173 L N -1.247 119.913 121.223 -0.105 0.000 2.362 173 L HA 0.223 4.564 4.340 0.001 0.000 0.204 173 L C 1.175 178.057 176.870 0.019 0.000 1.060 173 L CA 0.866 55.658 54.840 -0.080 0.000 0.827 173 L CB -1.051 40.873 42.059 -0.224 0.000 1.027 173 L HN 0.390 nan 8.230 nan 0.000 0.474 174 N N 0.000 118.704 118.700 0.006 0.000 1.763 174 N HA 0.000 4.741 4.740 0.001 0.000 0.220 174 N CA 0.000 53.053 53.050 0.006 0.000 0.885 174 N CB 0.000 38.488 38.487 0.001 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667