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 1idp_1_C DATA FIRST_RESID 9 DATA SEQUENCE DEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.329 176.300 0.049 0.000 2.045 9 D CA 0.000 54.025 54.000 0.042 0.000 0.868 9 D CB 0.000 40.827 40.800 0.045 0.000 0.688 10 E N 1.354 121.579 120.200 0.043 0.000 2.336 10 E HA 0.554 4.901 4.350 -0.004 0.000 0.267 10 E C -0.191 176.425 176.600 0.027 0.000 0.906 10 E CA -1.132 55.291 56.400 0.038 0.000 0.781 10 E CB 2.118 31.835 29.700 0.029 0.000 1.261 10 E HN 0.509 nan 8.360 nan 0.000 0.436 11 I N -1.231 119.335 120.570 -0.007 0.000 2.938 11 I HA 0.204 4.371 4.170 -0.004 0.000 0.285 11 I C 0.534 176.634 176.117 -0.027 0.000 1.182 11 I CA -0.476 60.792 61.300 -0.053 0.000 1.388 11 I CB 0.467 38.332 38.000 -0.224 0.000 1.390 11 I HN 0.459 nan 8.210 nan 0.000 0.600 12 T N 1.157 115.707 114.554 -0.006 0.000 2.881 12 T HA 0.254 4.602 4.350 -0.004 0.000 0.278 12 T C 0.562 175.287 174.700 0.043 0.000 0.982 12 T CA -0.388 61.735 62.100 0.038 0.000 0.989 12 T CB 1.140 70.047 68.868 0.065 0.000 1.058 12 T HN 0.662 nan 8.240 nan 0.000 0.529 13 F N 1.163 121.093 119.950 -0.034 0.000 2.171 13 F HA -0.015 4.513 4.527 0.001 0.000 0.300 13 F C 2.580 178.402 175.800 0.036 0.000 1.090 13 F CA 1.657 59.650 58.000 -0.013 0.000 1.293 13 F CB -0.946 38.041 39.000 -0.022 0.000 1.013 13 F HN 0.611 nan 8.300 nan 0.000 0.486 14 S N 0.309 115.962 115.700 -0.078 0.000 2.370 14 S HA -0.226 4.241 4.470 -0.004 0.000 0.226 14 S C 1.652 176.171 174.600 -0.134 0.000 1.033 14 S CA 1.543 59.664 58.200 -0.131 0.000 1.011 14 S CB -0.511 62.693 63.200 0.007 0.000 0.852 14 S HN 0.457 nan 8.310 nan 0.000 0.457 15 D N 0.158 120.515 120.400 -0.071 0.000 2.104 15 D HA -0.124 4.514 4.640 -0.004 0.000 0.194 15 D C 1.669 177.684 176.300 -0.474 0.000 0.994 15 D CA 1.157 55.076 54.000 -0.134 0.000 0.830 15 D CB -0.510 40.190 40.800 -0.167 0.000 0.959 15 D HN 0.515 nan 8.370 nan 0.000 0.452 16 Y N 1.612 121.547 120.300 -0.607 0.000 2.151 16 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 16 Y C 2.263 177.825 175.900 -0.564 0.000 1.166 16 Y CA 1.386 59.053 58.100 -0.722 0.000 1.163 16 Y CB -0.468 37.681 38.460 -0.518 0.000 0.974 16 Y HN -0.075 nan 8.280 nan 0.000 0.511 17 L N -0.448 120.433 121.223 -0.571 0.000 2.042 17 L HA -0.226 4.111 4.340 -0.004 0.000 0.210 17 L C 2.707 179.363 176.870 -0.357 0.000 1.076 17 L CA 1.520 56.061 54.840 -0.498 0.000 0.749 17 L CB -1.213 40.584 42.059 -0.437 0.000 0.893 17 L HN 0.448 nan 8.230 nan 0.000 0.432 18 G N -0.437 108.212 108.800 -0.252 0.000 2.403 18 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.216 18 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.216 18 G C 1.636 176.437 174.900 -0.165 0.000 1.154 18 G CA 0.212 45.264 45.100 -0.080 0.000 0.784 18 G HN 0.193 nan 8.290 nan 0.000 0.538 19 L N 0.044 120.976 121.223 -0.485 0.000 2.017 19 L HA -0.068 4.270 4.340 -0.004 0.000 0.208 19 L C 3.018 179.649 176.870 -0.398 0.000 1.073 19 L CA 0.748 55.184 54.840 -0.674 0.000 0.745 19 L CB -0.326 40.991 42.059 -1.238 0.000 0.894 19 L HN 0.109 nan 8.230 nan 0.000 0.432 20 M N -0.736 118.595 119.600 -0.448 0.000 2.159 20 M HA -0.156 4.322 4.480 -0.004 0.000 0.263 20 M C 2.381 178.633 176.300 -0.081 0.000 1.063 20 M CA 1.783 56.930 55.300 -0.255 0.000 1.110 20 M CB -1.498 30.811 32.600 -0.484 0.000 1.374 20 M HN 0.219 nan 8.290 nan 0.000 0.411 21 T N -0.119 114.372 114.554 -0.105 0.000 2.746 21 T HA -0.181 4.166 4.350 -0.004 0.000 0.267 21 T C 2.037 176.807 174.700 0.117 0.000 1.039 21 T CA 1.602 63.706 62.100 0.006 0.000 1.142 21 T CB -0.618 68.240 68.868 -0.015 0.000 0.866 21 T HN 0.526 nan 8.240 nan 0.000 0.444 22 C N 0.741 120.102 119.300 0.103 0.000 2.436 22 C HA -0.009 4.448 4.460 -0.004 0.000 0.277 22 C C 2.789 177.950 174.990 0.285 0.000 1.241 22 C CA 0.858 60.007 59.018 0.219 0.000 1.721 22 C CB -1.220 26.677 27.740 0.261 0.000 2.043 22 C HN 0.387 nan 8.230 nan 0.000 0.472 23 V N -0.374 119.688 119.914 0.247 0.000 2.667 23 V HA -0.107 4.011 4.120 -0.004 0.000 0.252 23 V C 1.979 178.221 176.094 0.247 0.000 1.065 23 V CA 2.182 64.639 62.300 0.261 0.000 1.083 23 V CB -0.886 30.998 31.823 0.103 0.000 0.692 23 V HN 0.754 nan 8.190 nan 0.000 0.468 24 Y N 1.019 121.371 120.300 0.087 0.000 2.163 24 Y HA -0.148 4.400 4.550 -0.004 0.000 0.288 24 Y C 2.517 178.448 175.900 0.053 0.000 1.136 24 Y CA 2.196 60.326 58.100 0.050 0.000 1.147 24 Y CB -0.016 38.448 38.460 0.006 0.000 0.987 24 Y HN 0.286 nan 8.280 nan 0.000 0.509 25 E N -0.556 119.778 120.200 0.224 0.000 2.106 25 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 25 E C 1.875 178.484 176.600 0.014 0.000 0.984 25 E CA 1.222 57.698 56.400 0.127 0.000 0.806 25 E CB -0.960 28.850 29.700 0.183 0.000 0.750 25 E HN 0.747 nan 8.360 nan 0.000 0.458 26 W N 2.008 123.201 121.300 -0.178 0.000 2.332 26 W HA -0.261 4.396 4.660 -0.005 0.000 0.321 26 W C 2.425 178.600 176.519 -0.573 0.000 1.219 26 W CA 2.812 59.904 57.345 -0.420 0.000 1.277 26 W CB -0.544 28.556 29.460 -0.601 0.000 1.161 26 W HN 0.035 nan 8.180 nan 0.000 0.476 27 A N -0.159 122.367 122.820 -0.491 0.000 1.877 27 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 27 A C 1.729 179.008 177.584 -0.508 0.000 1.186 27 A CA 2.312 53.918 52.037 -0.718 0.000 0.620 27 A CB -1.252 17.608 19.000 -0.233 0.000 0.822 27 A HN 0.404 nan 8.150 nan 0.000 0.443 28 D N -0.896 119.235 120.400 -0.447 0.000 2.183 28 D HA -0.029 4.609 4.640 -0.004 0.000 0.203 28 D C 2.185 178.333 176.300 -0.254 0.000 0.969 28 D CA 1.277 55.063 54.000 -0.356 0.000 0.842 28 D CB 0.070 40.609 40.800 -0.435 0.000 0.957 28 D HN 0.358 nan 8.370 nan 0.000 0.484 29 S N -0.645 114.909 115.700 -0.242 0.000 2.368 29 S HA -0.136 4.332 4.470 -0.004 0.000 0.224 29 S C 1.591 176.036 174.600 -0.258 0.000 1.029 29 S CA 0.480 58.551 58.200 -0.215 0.000 0.988 29 S CB -0.344 62.803 63.200 -0.089 0.000 0.838 29 S HN 0.308 nan 8.310 nan 0.000 0.462 30 Y N 2.451 122.479 120.300 -0.453 0.000 2.081 30 Y HA -0.165 4.383 4.550 -0.004 0.000 0.280 30 Y C 2.354 178.058 175.900 -0.327 0.000 1.163 30 Y CA 0.780 58.627 58.100 -0.421 0.000 1.135 30 Y CB -0.934 37.008 38.460 -0.863 0.000 0.970 30 Y HN 0.235 nan 8.280 nan 0.000 0.498 31 D N -1.118 119.220 120.400 -0.103 0.000 2.183 31 D HA -0.088 4.549 4.640 -0.004 0.000 0.203 31 D C 1.991 178.217 176.300 -0.123 0.000 0.969 31 D CA 1.557 55.528 54.000 -0.047 0.000 0.842 31 D CB -0.383 40.407 40.800 -0.017 0.000 0.957 31 D HN 0.380 nan 8.370 nan 0.000 0.484 32 S N -0.177 115.398 115.700 -0.207 0.000 2.605 32 S HA 0.093 4.560 4.470 -0.004 0.000 0.217 32 S C 0.593 174.952 174.600 -0.403 0.000 0.958 32 S CA -0.374 57.687 58.200 -0.232 0.000 0.919 32 S CB -0.114 62.972 63.200 -0.190 0.000 0.780 32 S HN 0.104 nan 8.310 nan 0.000 0.507 33 K N 1.114 121.149 120.400 -0.609 0.000 3.071 33 K HA -0.171 4.147 4.320 -0.004 0.000 0.262 33 K C -0.851 174.785 176.600 -1.607 0.000 0.977 33 K CA 0.873 56.428 56.287 -1.220 0.000 0.721 33 K CB -1.517 30.677 32.500 -0.510 0.000 1.293 33 K HN 0.457 nan 8.250 nan 0.000 0.475 34 D N -0.146 119.567 120.400 -1.145 0.000 2.479 34 D HA 0.130 4.768 4.640 -0.004 0.000 0.218 34 D C 0.429 176.434 176.300 -0.493 0.000 1.131 34 D CA -0.497 53.097 54.000 -0.677 0.000 0.916 34 D CB 0.061 40.659 40.800 -0.336 0.000 1.022 34 D HN 0.249 nan 8.370 nan 0.000 0.515 35 W N 1.710 122.990 121.300 -0.034 0.000 2.584 35 W HA -0.000 4.657 4.660 -0.004 0.000 0.264 35 W C 1.569 178.089 176.519 0.002 0.000 1.264 35 W CA -0.500 56.827 57.345 -0.030 0.000 1.306 35 W CB 0.486 29.912 29.460 -0.056 0.000 1.110 35 W HN 0.239 nan 8.180 nan 0.000 0.606 36 D N 0.179 120.668 120.400 0.149 0.000 2.162 36 D HA -0.110 4.528 4.640 -0.004 0.000 0.203 36 D C 2.026 178.378 176.300 0.087 0.000 0.967 36 D CA 0.964 55.028 54.000 0.106 0.000 0.840 36 D CB -0.419 40.418 40.800 0.062 0.000 0.972 36 D HN 0.124 nan 8.370 nan 0.000 0.482 37 R N 0.272 120.799 120.500 0.044 0.000 2.096 37 R HA -0.135 4.202 4.340 -0.004 0.000 0.235 37 R C 2.190 178.547 176.300 0.095 0.000 1.127 37 R CA 0.718 56.844 56.100 0.044 0.000 0.968 37 R CB -0.274 30.019 30.300 -0.013 0.000 0.861 37 R HN 0.099 nan 8.270 nan 0.000 0.440 38 L N 1.219 122.525 121.223 0.139 0.000 1.994 38 L HA -0.141 4.196 4.340 -0.004 0.000 0.208 38 L C 2.101 179.117 176.870 0.243 0.000 1.071 38 L CA 1.752 56.726 54.840 0.224 0.000 0.745 38 L CB -0.440 41.835 42.059 0.360 0.000 0.892 38 L HN 0.054 nan 8.230 nan 0.000 0.431 39 R N -0.233 120.401 120.500 0.224 0.000 2.154 39 R HA -0.205 4.132 4.340 -0.004 0.000 0.248 39 R C 2.107 178.502 176.300 0.159 0.000 1.155 39 R CA 1.772 57.987 56.100 0.192 0.000 0.979 39 R CB -0.439 29.952 30.300 0.150 0.000 0.869 39 R HN 0.445 nan 8.270 nan 0.000 0.452 40 K N 0.329 120.813 120.400 0.139 0.000 2.283 40 K HA -0.055 4.263 4.320 -0.004 0.000 0.202 40 K C 1.746 178.428 176.600 0.137 0.000 1.048 40 K CA 1.415 57.772 56.287 0.117 0.000 0.948 40 K CB 0.291 32.847 32.500 0.094 0.000 0.742 40 K HN 0.241 nan 8.250 nan 0.000 0.458 41 V N -0.994 119.027 119.914 0.179 0.000 3.528 41 V HA 0.233 4.350 4.120 -0.004 0.000 0.294 41 V C 0.658 176.917 176.094 0.276 0.000 1.404 41 V CA -0.586 61.844 62.300 0.217 0.000 1.065 41 V CB -0.636 31.327 31.823 0.233 0.000 0.904 41 V HN 0.129 nan 8.190 nan 0.000 0.435 42 I N -0.222 120.507 120.570 0.265 0.000 2.499 42 I HA 0.881 5.048 4.170 -0.004 0.000 0.296 42 I C 0.643 176.853 176.117 0.155 0.000 0.992 42 I CA -0.523 60.940 61.300 0.271 0.000 1.297 42 I CB 1.373 39.552 38.000 0.299 0.000 1.410 42 I HN 0.072 nan 8.210 nan 0.000 0.507 43 A N 5.505 128.379 122.820 0.090 0.000 2.366 43 A HA 0.394 4.711 4.320 -0.004 0.000 0.250 43 A C -1.611 175.982 177.584 0.015 0.000 1.099 43 A CA -1.029 51.026 52.037 0.030 0.000 0.794 43 A CB -0.624 18.362 19.000 -0.024 0.000 1.056 43 A HN 0.756 nan 8.150 nan 0.000 0.499 44 P HA -0.012 nan 4.420 nan 0.000 0.218 44 P C 0.519 177.810 177.300 -0.015 0.000 1.149 44 P CA 1.923 65.025 63.100 0.003 0.000 0.817 44 P CB 0.016 31.713 31.700 -0.005 0.000 0.785 45 T N -3.413 111.112 114.554 -0.047 0.000 2.906 45 T HA 0.691 5.039 4.350 -0.004 0.000 0.295 45 T C -0.994 173.622 174.700 -0.139 0.000 1.075 45 T CA -0.874 61.181 62.100 -0.074 0.000 1.005 45 T CB 1.352 70.178 68.868 -0.069 0.000 1.136 45 T HN -0.290 nan 8.240 nan 0.000 0.498 46 L N 1.064 122.181 121.223 -0.178 0.000 2.408 46 L HA 0.593 4.930 4.340 -0.004 0.000 0.268 46 L C 0.165 176.890 176.870 -0.241 0.000 0.986 46 L CA -0.876 53.796 54.840 -0.280 0.000 0.820 46 L CB 2.165 43.953 42.059 -0.452 0.000 1.303 46 L HN 0.718 nan 8.230 nan 0.000 0.411 47 R N 3.633 123.945 120.500 -0.313 0.000 2.248 47 R HA 0.422 4.760 4.340 -0.004 0.000 0.337 47 R C -1.070 175.140 176.300 -0.150 0.000 1.085 47 R CA -0.366 55.531 56.100 -0.339 0.000 0.934 47 R CB 0.258 30.084 30.300 -0.790 0.000 1.034 47 R HN 0.444 nan 8.270 nan 0.000 0.465 48 I N 4.433 124.982 120.570 -0.036 0.000 2.337 48 I HA 0.142 4.310 4.170 -0.004 0.000 0.285 48 I C -0.385 175.761 176.117 0.048 0.000 1.041 48 I CA -0.631 60.665 61.300 -0.006 0.000 1.199 48 I CB 1.062 38.978 38.000 -0.141 0.000 1.370 48 I HN 0.535 nan 8.210 nan 0.000 0.470 49 D N 6.276 126.754 120.400 0.129 0.000 2.473 49 D HA 0.187 4.824 4.640 -0.004 0.000 0.226 49 D C 0.011 176.479 176.300 0.281 0.000 1.089 49 D CA -0.274 53.827 54.000 0.169 0.000 0.883 49 D CB 0.595 41.563 40.800 0.280 0.000 1.029 49 D HN 0.225 nan 8.370 nan 0.000 0.517 50 Y N 2.014 122.343 120.300 0.049 0.000 2.485 50 Y HA 0.238 4.785 4.550 -0.004 0.000 0.260 50 Y C 2.055 177.722 175.900 -0.389 0.000 1.173 50 Y CA -0.368 57.534 58.100 -0.331 0.000 1.252 50 Y CB -0.084 38.016 38.460 -0.601 0.000 1.123 50 Y HN 0.319 nan 8.280 nan 0.000 0.524 51 R N 0.357 120.855 120.500 -0.003 0.000 2.174 51 R HA -0.244 4.094 4.340 -0.004 0.000 0.253 51 R C 2.392 178.701 176.300 0.014 0.000 1.165 51 R CA 2.034 58.119 56.100 -0.026 0.000 0.984 51 R CB -0.264 30.039 30.300 0.005 0.000 0.873 51 R HN 0.397 nan 8.270 nan 0.000 0.456 52 S N 0.002 115.759 115.700 0.094 0.000 2.383 52 S HA -0.158 4.310 4.470 -0.004 0.000 0.227 52 S C 1.603 176.343 174.600 0.234 0.000 1.026 52 S CA 1.264 59.569 58.200 0.176 0.000 0.981 52 S CB -0.324 63.032 63.200 0.259 0.000 0.818 52 S HN 0.567 nan 8.310 nan 0.000 0.472 53 F N -1.046 118.970 119.950 0.109 0.000 2.706 53 F HA 0.600 5.125 4.527 -0.004 0.000 0.313 53 F C 0.952 176.797 175.800 0.076 0.000 1.096 53 F CA -0.705 57.339 58.000 0.073 0.000 1.219 53 F CB 0.352 39.375 39.000 0.038 0.000 1.051 53 F HN 0.056 nan 8.300 nan 0.000 0.568 54 L N 0.180 121.286 121.223 -0.196 0.000 3.360 54 L HA 0.235 4.573 4.340 -0.004 0.000 0.303 54 L C 0.003 176.827 176.870 -0.076 0.000 1.218 54 L CA 0.021 54.799 54.840 -0.104 0.000 1.059 54 L CB 0.306 42.277 42.059 -0.147 0.000 1.468 54 L HN 0.063 nan 8.230 nan 0.000 0.614 55 D N 2.143 122.495 120.400 -0.079 0.000 2.811 55 D HA -0.212 4.425 4.640 -0.004 0.000 0.231 55 D C -0.016 176.188 176.300 -0.160 0.000 1.157 55 D CA 1.218 55.167 54.000 -0.084 0.000 0.716 55 D CB -0.398 40.371 40.800 -0.053 0.000 1.077 55 D HN 0.289 nan 8.370 nan 0.000 0.428 56 K N -0.166 120.102 120.400 -0.219 0.000 2.397 56 K HA 0.649 4.966 4.320 -0.004 0.000 0.253 56 K C -1.062 175.247 176.600 -0.484 0.000 0.932 56 K CA -1.120 54.893 56.287 -0.458 0.000 0.795 56 K CB 2.178 34.331 32.500 -0.580 0.000 1.159 56 K HN 0.085 nan 8.250 nan 0.000 0.424 57 L N 2.624 123.488 121.223 -0.598 0.000 2.409 57 L HA 0.541 4.878 4.340 -0.004 0.000 0.272 57 L C -1.847 174.742 176.870 -0.468 0.000 0.980 57 L CA -0.224 54.398 54.840 -0.363 0.000 0.826 57 L CB 1.120 43.066 42.059 -0.188 0.000 1.268 57 L HN 0.624 nan 8.230 nan 0.000 0.407 58 W N 5.181 126.393 121.300 -0.147 0.000 2.361 58 W HA 0.354 5.012 4.660 -0.004 0.000 0.314 58 W C 0.396 176.815 176.519 -0.167 0.000 1.041 58 W CA -0.452 56.814 57.345 -0.132 0.000 1.241 58 W CB 1.734 31.125 29.460 -0.115 0.000 1.279 58 W HN 0.728 nan 8.180 nan 0.000 0.436 59 E N 2.569 122.778 120.200 0.015 0.000 2.208 59 E HA 0.003 4.350 4.350 -0.004 0.000 0.193 59 E C 1.153 177.689 176.600 -0.108 0.000 0.988 59 E CA 0.815 57.156 56.400 -0.098 0.000 0.828 59 E CB 0.290 29.924 29.700 -0.111 0.000 0.763 59 E HN 0.332 nan 8.360 nan 0.000 0.478 60 A N 0.774 123.576 122.820 -0.030 0.000 3.415 60 A HA 0.252 4.570 4.320 -0.004 0.000 0.244 60 A C -0.412 177.166 177.584 -0.011 0.000 0.988 60 A CA -0.512 51.494 52.037 -0.052 0.000 0.991 60 A CB -0.147 18.820 19.000 -0.055 0.000 1.240 60 A HN 0.132 nan 8.150 nan 0.000 0.541 61 M N 1.973 121.568 119.600 -0.009 0.000 2.303 61 M HA 0.212 4.690 4.480 -0.004 0.000 0.350 61 M C -2.429 173.851 176.300 -0.034 0.000 1.518 61 M CA -1.164 54.115 55.300 -0.035 0.000 1.070 61 M CB 0.503 33.012 32.600 -0.152 0.000 1.910 61 M HN 0.140 nan 8.290 nan 0.000 0.458 62 P HA 0.024 nan 4.420 nan 0.000 0.266 62 P C -0.268 177.056 177.300 0.040 0.000 1.195 62 P CA 0.120 63.223 63.100 0.005 0.000 0.768 62 P CB 0.572 32.276 31.700 0.007 0.000 0.838 63 A N 3.879 126.731 122.820 0.053 0.000 1.903 63 A HA -0.275 4.042 4.320 -0.004 0.000 0.219 63 A C 2.014 179.686 177.584 0.147 0.000 1.191 63 A CA 1.713 53.823 52.037 0.122 0.000 0.638 63 A CB -1.144 17.917 19.000 0.102 0.000 0.823 63 A HN 0.507 nan 8.150 nan 0.000 0.451 64 E N -0.683 119.562 120.200 0.075 0.000 2.118 64 E HA -0.207 4.140 4.350 -0.004 0.000 0.195 64 E C 1.968 178.569 176.600 0.002 0.000 0.992 64 E CA 1.427 57.850 56.400 0.039 0.000 0.804 64 E CB -0.312 29.400 29.700 0.019 0.000 0.741 64 E HN 0.871 nan 8.360 nan 0.000 0.458 65 E N -0.545 119.656 120.200 0.002 0.000 2.107 65 E HA -0.145 4.202 4.350 -0.004 0.000 0.191 65 E C 1.959 178.515 176.600 -0.074 0.000 0.982 65 E CA 0.346 56.716 56.400 -0.050 0.000 0.809 65 E CB -0.155 29.512 29.700 -0.056 0.000 0.756 65 E HN 0.145 nan 8.360 nan 0.000 0.459 66 F N 0.949 120.811 119.950 -0.146 0.000 2.102 66 F HA -0.206 4.318 4.527 -0.004 0.000 0.298 66 F C 1.948 177.664 175.800 -0.140 0.000 1.105 66 F CA 1.404 59.319 58.000 -0.141 0.000 1.239 66 F CB -0.468 38.508 39.000 -0.041 0.000 0.991 66 F HN -0.120 nan 8.300 nan 0.000 0.474 67 V N 0.627 120.433 119.914 -0.180 0.000 2.343 67 V HA -0.222 3.895 4.120 -0.004 0.000 0.247 67 V C 2.815 178.629 176.094 -0.467 0.000 1.051 67 V CA 1.839 63.937 62.300 -0.337 0.000 1.036 67 V CB -1.798 29.980 31.823 -0.074 0.000 0.654 67 V HN 0.557 nan 8.190 nan 0.000 0.451 68 G N -0.636 107.980 108.800 -0.306 0.000 2.469 68 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.219 68 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.219 68 G C 1.646 176.324 174.900 -0.370 0.000 1.150 68 G CA 1.382 46.302 45.100 -0.301 0.000 0.763 68 G HN 0.455 nan 8.290 nan 0.000 0.561 69 M N 0.171 119.541 119.600 -0.382 0.000 2.067 69 M HA -0.068 4.410 4.480 -0.004 0.000 0.260 69 M C 2.516 178.525 176.300 -0.485 0.000 1.069 69 M CA 1.553 56.627 55.300 -0.376 0.000 1.117 69 M CB -0.110 32.276 32.600 -0.358 0.000 1.334 69 M HN 0.094 nan 8.290 nan 0.000 0.407 70 V N 0.346 119.828 119.914 -0.720 0.000 2.548 70 V HA -0.165 3.952 4.120 -0.004 0.000 0.249 70 V C 2.331 177.840 176.094 -0.975 0.000 1.055 70 V CA 1.852 63.654 62.300 -0.830 0.000 1.065 70 V CB -0.693 30.494 31.823 -1.061 0.000 0.681 70 V HN 0.748 nan 8.190 nan 0.000 0.462 71 S N 0.081 115.081 115.700 -1.168 0.000 2.593 71 S HA 0.044 4.511 4.470 -0.004 0.000 0.217 71 S C 1.088 175.320 174.600 -0.614 0.000 0.966 71 S CA 0.224 57.602 58.200 -1.370 0.000 0.914 71 S CB -0.403 61.667 63.200 -1.884 0.000 0.776 71 S HN 0.641 nan 8.310 nan 0.000 0.523 72 S N 1.530 116.965 115.700 -0.442 0.000 2.572 72 S HA 0.299 4.766 4.470 -0.004 0.000 0.279 72 S C 0.961 175.456 174.600 -0.175 0.000 1.341 72 S CA -0.790 57.260 58.200 -0.251 0.000 1.043 72 S CB 0.654 63.733 63.200 -0.202 0.000 0.887 72 S HN 0.217 nan 8.310 nan 0.000 0.516 73 K N 1.706 122.043 120.400 -0.105 0.000 2.281 73 K HA -0.135 4.182 4.320 -0.004 0.000 0.203 73 K C 1.865 178.429 176.600 -0.060 0.000 1.046 73 K CA 1.296 57.546 56.287 -0.061 0.000 0.938 73 K CB -0.416 32.063 32.500 -0.035 0.000 0.737 73 K HN 0.693 nan 8.250 nan 0.000 0.458 74 Q N 0.057 119.814 119.800 -0.072 0.000 2.291 74 Q HA -0.037 4.301 4.340 -0.004 0.000 0.205 74 Q C 1.637 177.592 176.000 -0.076 0.000 0.970 74 Q CA 0.673 56.441 55.803 -0.059 0.000 0.876 74 Q CB 0.012 28.721 28.738 -0.048 0.000 0.935 74 Q HN 0.048 nan 8.270 nan 0.000 0.455 75 V N -1.333 118.510 119.914 -0.119 0.000 6.445 75 V HA 0.114 4.232 4.120 -0.004 0.000 0.170 75 V C 1.187 177.195 176.094 -0.142 0.000 1.412 75 V CA -0.410 61.801 62.300 -0.147 0.000 1.085 75 V CB -0.286 31.409 31.823 -0.214 0.000 2.108 75 V HN 0.065 nan 8.190 nan 0.000 0.317 76 L N 0.769 121.871 121.223 -0.201 0.000 2.592 76 L HA 0.244 4.581 4.340 -0.004 0.000 0.227 76 L C 2.076 178.999 176.870 0.089 0.000 1.127 76 L CA 0.894 55.690 54.840 -0.073 0.000 0.884 76 L CB -0.459 41.540 42.059 -0.100 0.000 1.065 76 L HN 0.730 nan 8.230 nan 0.000 0.457 77 G N -1.247 107.547 108.800 -0.009 0.000 2.813 77 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.209 77 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.209 77 G C 0.438 175.384 174.900 0.077 0.000 1.150 77 G CA -0.193 44.969 45.100 0.104 0.000 0.785 77 G HN 0.177 nan 8.290 nan 0.000 0.535 78 D N 1.315 121.734 120.400 0.031 0.000 2.412 78 D HA 0.068 4.706 4.640 -0.004 0.000 0.257 78 D C -0.905 175.426 176.300 0.051 0.000 1.217 78 D CA -1.910 52.108 54.000 0.029 0.000 0.897 78 D CB 1.817 42.624 40.800 0.012 0.000 1.132 78 D HN 0.116 nan 8.370 nan 0.000 0.493 79 P HA -0.093 nan 4.420 nan 0.000 0.230 79 P C 0.975 178.311 177.300 0.059 0.000 1.158 79 P CA 0.832 63.956 63.100 0.041 0.000 0.769 79 P CB -0.006 31.706 31.700 0.021 0.000 0.807 80 T N -3.584 111.020 114.554 0.083 0.000 3.129 80 T HA 0.123 4.470 4.350 -0.004 0.000 0.251 80 T C 0.593 175.415 174.700 0.204 0.000 1.117 80 T CA -0.263 61.936 62.100 0.165 0.000 1.034 80 T CB -0.564 68.386 68.868 0.138 0.000 0.968 80 T HN -0.079 nan 8.240 nan 0.000 0.526 81 L N 2.498 123.790 121.223 0.116 0.000 2.275 81 L HA 0.589 4.926 4.340 -0.004 0.000 0.288 81 L C -0.559 176.365 176.870 0.090 0.000 1.046 81 L CA -0.655 54.232 54.840 0.078 0.000 0.805 81 L CB 0.921 43.000 42.059 0.034 0.000 1.193 81 L HN -0.044 nan 8.230 nan 0.000 0.426 82 R N 3.028 123.574 120.500 0.076 0.000 2.514 82 R HA 0.699 5.036 4.340 -0.004 0.000 0.301 82 R C -0.654 175.669 176.300 0.038 0.000 0.962 82 R CA -0.427 55.713 56.100 0.067 0.000 0.882 82 R CB 1.723 32.077 30.300 0.090 0.000 1.143 82 R HN 0.834 nan 8.270 nan 0.000 0.452 83 T N -1.379 113.199 114.554 0.041 0.000 2.896 83 T HA 0.446 4.793 4.350 -0.004 0.000 0.297 83 T C -0.710 174.006 174.700 0.027 0.000 1.108 83 T CA -0.902 61.214 62.100 0.025 0.000 1.004 83 T CB 2.544 71.457 68.868 0.075 0.000 1.159 83 T HN 0.420 nan 8.240 nan 0.000 0.499 84 Q N 0.696 120.481 119.800 -0.025 0.000 2.290 84 Q HA 0.304 4.642 4.340 -0.004 0.000 0.269 84 Q C -1.502 174.489 176.000 -0.015 0.000 1.016 84 Q CA -0.638 55.189 55.803 0.041 0.000 0.754 84 Q CB 0.995 29.766 28.738 0.055 0.000 1.247 84 Q HN 0.866 nan 8.270 nan 0.000 0.451 85 H N 3.463 122.554 119.070 0.034 0.000 2.820 85 H HA 0.181 4.734 4.556 -0.004 0.000 0.248 85 H C -1.163 174.236 175.328 0.119 0.000 1.714 85 H CA -0.025 56.049 56.048 0.044 0.000 1.334 85 H CB -0.286 29.395 29.762 -0.134 0.000 1.693 85 H HN 0.382 nan 8.280 nan 0.000 0.548 86 F N 2.658 122.627 119.950 0.031 0.000 2.444 86 F HA 0.235 4.759 4.527 -0.005 0.000 0.360 86 F C -0.063 175.784 175.800 0.078 0.000 1.106 86 F CA -0.762 57.266 58.000 0.047 0.000 1.170 86 F CB 0.105 39.121 39.000 0.027 0.000 1.113 86 F HN 0.305 nan 8.300 nan 0.000 0.521 87 I N 6.359 126.774 120.570 -0.259 0.000 2.325 87 I HA 0.323 4.490 4.170 -0.004 0.000 0.291 87 I C 0.861 176.868 176.117 -0.183 0.000 1.019 87 I CA 0.024 61.243 61.300 -0.134 0.000 1.302 87 I CB 0.696 38.627 38.000 -0.114 0.000 1.401 87 I HN 0.722 nan 8.210 nan 0.000 0.485 88 G N 4.035 112.829 108.800 -0.011 0.000 3.227 88 G HA2 0.467 4.424 3.960 -0.004 0.000 0.171 88 G HA3 0.467 4.424 3.960 -0.004 0.000 0.171 88 G C 0.279 175.202 174.900 0.037 0.000 1.463 88 G CA -0.470 44.650 45.100 0.034 0.000 1.016 88 G HN 0.696 nan 8.290 nan 0.000 0.594 89 G N -0.670 108.157 108.800 0.044 0.000 2.380 89 G HA2 0.429 4.386 3.960 -0.004 0.000 0.242 89 G HA3 0.429 4.386 3.960 -0.004 0.000 0.242 89 G C -0.496 174.385 174.900 -0.031 0.000 1.298 89 G CA 0.400 45.512 45.100 0.020 0.000 0.878 89 G HN 0.471 nan 8.290 nan 0.000 0.542 90 T N 1.963 116.473 114.554 -0.074 0.000 2.879 90 T HA 0.572 4.920 4.350 -0.004 0.000 0.290 90 T C 0.115 174.584 174.700 -0.384 0.000 0.993 90 T CA -0.661 61.266 62.100 -0.289 0.000 0.975 90 T CB 1.559 70.262 68.868 -0.274 0.000 0.981 90 T HN 0.883 nan 8.240 nan 0.000 0.439 91 R N 1.219 121.420 120.500 -0.497 0.000 2.892 91 R HA 0.824 5.162 4.340 -0.004 0.000 0.265 91 R C -1.674 174.314 176.300 -0.520 0.000 1.025 91 R CA -1.074 54.801 56.100 -0.374 0.000 0.982 91 R CB 1.699 31.905 30.300 -0.156 0.000 1.185 91 R HN 0.510 nan 8.270 nan 0.000 0.484 92 W N -0.098 121.212 121.300 0.016 0.000 2.864 92 W HA 0.467 5.123 4.660 -0.007 0.000 0.343 92 W C -0.776 175.764 176.519 0.035 0.000 1.109 92 W CA -0.651 56.697 57.345 0.007 0.000 1.192 92 W CB 2.232 31.677 29.460 -0.024 0.000 1.426 92 W HN 0.478 nan 8.180 nan 0.000 0.529 93 E N 1.525 121.902 120.200 0.296 0.000 2.260 93 E HA 0.174 4.522 4.350 -0.004 0.000 0.266 93 E C -1.086 175.610 176.600 0.160 0.000 0.887 93 E CA -1.214 55.304 56.400 0.195 0.000 0.777 93 E CB 2.363 32.172 29.700 0.182 0.000 1.205 93 E HN 0.247 nan 8.360 nan 0.000 0.414 94 K N 2.854 123.327 120.400 0.122 0.000 2.349 94 K HA 0.147 4.465 4.320 -0.004 0.000 0.289 94 K C 0.342 177.015 176.600 0.122 0.000 1.064 94 K CA -0.082 56.269 56.287 0.107 0.000 0.947 94 K CB 0.772 33.324 32.500 0.086 0.000 1.007 94 K HN 0.308 nan 8.250 nan 0.000 0.478 95 V N 2.505 122.507 119.914 0.146 0.000 2.575 95 V HA -0.049 4.068 4.120 -0.004 0.000 0.242 95 V C 0.603 176.773 176.094 0.126 0.000 1.045 95 V CA 1.367 63.752 62.300 0.141 0.000 1.065 95 V CB 0.278 32.203 31.823 0.170 0.000 0.717 95 V HN 0.977 nan 8.190 nan 0.000 0.467 96 S N -2.248 113.540 115.700 0.147 0.000 2.727 96 S HA 0.323 4.791 4.470 -0.004 0.000 0.278 96 S C 0.294 174.984 174.600 0.149 0.000 1.186 96 S CA -0.532 57.742 58.200 0.122 0.000 0.836 96 S CB 1.348 64.608 63.200 0.100 0.000 1.186 96 S HN -0.018 nan 8.310 nan 0.000 0.499 97 E N 1.312 121.577 120.200 0.108 0.000 2.265 97 E HA -0.058 4.289 4.350 -0.004 0.000 0.196 97 E C 0.604 177.272 176.600 0.113 0.000 0.996 97 E CA 1.662 58.124 56.400 0.104 0.000 0.832 97 E CB -0.315 29.414 29.700 0.048 0.000 0.756 97 E HN 0.782 nan 8.360 nan 0.000 0.491 98 D N -0.935 119.528 120.400 0.105 0.000 2.540 98 D HA 0.048 4.685 4.640 -0.004 0.000 0.229 98 D C -0.039 176.391 176.300 0.217 0.000 1.250 98 D CA -0.161 53.845 54.000 0.010 0.000 0.817 98 D CB 0.089 40.840 40.800 -0.081 0.000 1.060 98 D HN 0.013 nan 8.370 nan 0.000 0.508 99 E N 0.361 120.790 120.200 0.382 0.000 2.256 99 E HA 0.528 4.875 4.350 -0.004 0.000 0.268 99 E C -1.759 175.068 176.600 0.380 0.000 0.877 99 E CA -0.807 55.846 56.400 0.423 0.000 0.757 99 E CB 2.504 32.353 29.700 0.248 0.000 1.183 99 E HN -0.130 nan 8.360 nan 0.000 0.418 100 V N 5.344 125.454 119.914 0.327 0.000 2.789 100 V HA 0.455 4.573 4.120 -0.004 0.000 0.311 100 V C -0.246 175.999 176.094 0.252 0.000 1.073 100 V CA -0.801 61.588 62.300 0.148 0.000 0.921 100 V CB 1.884 33.560 31.823 -0.244 0.000 1.009 100 V HN 0.635 nan 8.190 nan 0.000 0.426 101 I N 1.120 121.793 120.570 0.173 0.000 2.412 101 I HA 0.930 5.097 4.170 -0.004 0.000 0.296 101 I C 0.338 176.490 176.117 0.058 0.000 0.987 101 I CA -0.399 60.899 61.300 -0.002 0.000 1.180 101 I CB 1.779 39.619 38.000 -0.267 0.000 1.340 101 I HN 0.649 nan 8.210 nan 0.000 0.455 102 G N 5.142 113.911 108.800 -0.052 0.000 2.416 102 G HA2 0.530 4.488 3.960 -0.004 0.000 0.324 102 G HA3 0.530 4.488 3.960 -0.004 0.000 0.324 102 G C -1.550 172.771 174.900 -0.965 0.000 1.194 102 G CA -0.488 44.270 45.100 -0.569 0.000 0.922 102 G HN 0.584 nan 8.290 nan 0.000 0.467 103 Y N 2.547 122.323 120.300 -0.873 0.000 2.367 103 Y HA 0.306 4.853 4.550 -0.004 0.000 0.342 103 Y C 0.584 176.007 175.900 -0.795 0.000 0.979 103 Y CA -0.337 57.363 58.100 -0.666 0.000 1.161 103 Y CB 0.875 39.096 38.460 -0.399 0.000 1.155 103 Y HN 0.407 nan 8.280 nan 0.000 0.503 104 H N 3.328 122.236 119.070 -0.271 0.000 2.547 104 H HA 0.224 4.778 4.556 -0.005 0.000 0.342 104 H C -0.589 174.668 175.328 -0.118 0.000 1.048 104 H CA -0.937 54.957 56.048 -0.258 0.000 1.204 104 H CB 1.342 30.875 29.762 -0.380 0.000 1.493 104 H HN 0.660 nan 8.280 nan 0.000 0.511 105 Q N 2.160 121.987 119.800 0.045 0.000 2.300 105 Q HA 0.150 4.487 4.340 -0.004 0.000 0.280 105 Q C -0.516 175.543 176.000 0.099 0.000 1.033 105 Q CA 0.165 56.011 55.803 0.073 0.000 0.903 105 Q CB 0.950 29.733 28.738 0.076 0.000 1.195 105 Q HN 0.274 nan 8.270 nan 0.000 0.386 106 L N 2.820 124.109 121.223 0.110 0.000 2.409 106 L HA 0.455 4.793 4.340 -0.004 0.000 0.272 106 L C -1.180 175.746 176.870 0.093 0.000 0.980 106 L CA -0.249 54.670 54.840 0.132 0.000 0.826 106 L CB 1.851 44.017 42.059 0.177 0.000 1.268 106 L HN 0.525 nan 8.230 nan 0.000 0.407 107 R N 3.714 124.284 120.500 0.116 0.000 2.494 107 R HA 0.747 5.084 4.340 -0.004 0.000 0.305 107 R C -1.702 174.590 176.300 -0.014 0.000 0.959 107 R CA -0.614 55.488 56.100 0.003 0.000 0.864 107 R CB 1.728 32.059 30.300 0.051 0.000 1.159 107 R HN 0.494 nan 8.270 nan 0.000 0.446 108 V N 6.841 126.671 119.914 -0.139 0.000 2.235 108 V HA 0.294 4.412 4.120 -0.004 0.000 0.266 108 V C -2.094 173.942 176.094 -0.097 0.000 1.055 108 V CA -1.802 60.386 62.300 -0.186 0.000 0.844 108 V CB 0.779 32.400 31.823 -0.337 0.000 1.097 108 V HN 0.764 nan 8.190 nan 0.000 0.453 109 P HA 0.131 nan 4.420 nan 0.000 0.265 109 P C -0.573 176.601 177.300 -0.209 0.000 1.193 109 P CA 0.677 63.577 63.100 -0.335 0.000 0.765 109 P CB 0.468 32.021 31.700 -0.245 0.000 0.823 110 H N 0.672 119.517 119.070 -0.374 0.000 2.990 110 H HA 0.635 5.189 4.556 -0.004 0.000 0.343 110 H C -1.504 173.667 175.328 -0.262 0.000 1.270 110 H CA -0.976 54.917 56.048 -0.258 0.000 1.118 110 H CB 1.837 31.471 29.762 -0.214 0.000 1.861 110 H HN 0.447 nan 8.280 nan 0.000 0.544 111 Q N 1.053 120.771 119.800 -0.138 0.000 2.327 111 Q HA 0.403 4.740 4.340 -0.004 0.000 0.265 111 Q C -1.537 174.316 176.000 -0.246 0.000 0.993 111 Q CA -0.646 54.996 55.803 -0.269 0.000 0.885 111 Q CB 2.539 31.075 28.738 -0.336 0.000 1.379 111 Q HN 0.721 nan 8.270 nan 0.000 0.408 112 R N 2.491 122.829 120.500 -0.270 0.000 2.494 112 R HA 0.435 4.772 4.340 -0.004 0.000 0.305 112 R C -1.184 174.932 176.300 -0.307 0.000 0.959 112 R CA -0.653 55.331 56.100 -0.193 0.000 0.864 112 R CB 1.409 31.671 30.300 -0.063 0.000 1.159 112 R HN 0.482 nan 8.270 nan 0.000 0.446 113 Y N 1.001 121.294 120.300 -0.011 0.000 2.335 113 Y HA 0.175 4.722 4.550 -0.004 0.000 0.323 113 Y C 1.814 177.709 175.900 -0.009 0.000 1.224 113 Y CA -0.113 57.980 58.100 -0.012 0.000 1.241 113 Y CB 0.898 39.350 38.460 -0.013 0.000 1.235 113 Y HN 0.717 nan 8.280 nan 0.000 0.492 114 K N 0.840 121.332 120.400 0.153 0.000 2.097 114 K HA -0.080 4.237 4.320 -0.004 0.000 0.206 114 K C 0.048 176.692 176.600 0.073 0.000 1.049 114 K CA 2.477 58.813 56.287 0.081 0.000 0.933 114 K CB -0.937 31.599 32.500 0.060 0.000 0.717 114 K HN 0.883 nan 8.250 nan 0.000 0.442 115 D N -4.991 115.461 120.400 0.086 0.000 2.759 115 D HA 0.135 4.772 4.640 -0.004 0.000 0.321 115 D C 0.490 176.806 176.300 0.027 0.000 1.267 115 D CA 0.215 54.244 54.000 0.048 0.000 0.933 115 D CB 0.408 41.222 40.800 0.023 0.000 1.431 115 D HN -0.001 nan 8.370 nan 0.000 0.504 116 T N -3.479 111.073 114.554 -0.002 0.000 3.215 116 T HA -0.004 4.343 4.350 -0.004 0.000 0.254 116 T C 1.431 176.086 174.700 -0.074 0.000 1.149 116 T CA 1.123 63.201 62.100 -0.037 0.000 1.042 116 T CB -1.109 67.745 68.868 -0.023 0.000 0.966 116 T HN 0.595 nan 8.240 nan 0.000 0.534 117 T N -0.438 114.077 114.554 -0.065 0.000 3.035 117 T HA 0.030 4.377 4.350 -0.004 0.000 0.268 117 T C 1.225 175.831 174.700 -0.157 0.000 1.109 117 T CA 0.208 62.259 62.100 -0.083 0.000 1.119 117 T CB -0.645 68.195 68.868 -0.048 0.000 0.900 117 T HN 0.326 nan 8.240 nan 0.000 0.503 118 M N 0.021 119.480 119.600 -0.236 0.000 2.360 118 M HA -0.175 4.302 4.480 -0.004 0.000 0.202 118 M C 0.410 176.487 176.300 -0.372 0.000 0.390 118 M CA 0.752 55.685 55.300 -0.612 0.000 0.470 118 M CB -2.477 29.665 32.600 -0.763 0.000 1.637 118 M HN 0.505 nan 8.290 nan 0.000 0.885 119 K N -0.135 120.223 120.400 -0.070 0.000 2.344 119 K HA 0.184 4.501 4.320 -0.004 0.000 0.200 119 K C 0.365 177.041 176.600 0.127 0.000 1.132 119 K CA 0.228 56.529 56.287 0.024 0.000 0.935 119 K CB 0.576 33.075 32.500 -0.002 0.000 1.089 119 K HN 0.479 nan 8.250 nan 0.000 0.496 120 E N 2.044 122.330 120.200 0.144 0.000 2.194 120 E HA 0.139 4.487 4.350 -0.004 0.000 0.284 120 E C -1.023 175.692 176.600 0.191 0.000 1.035 120 E CA -0.327 56.150 56.400 0.129 0.000 0.836 120 E CB 1.801 31.547 29.700 0.078 0.000 1.070 120 E HN -0.145 nan 8.360 nan 0.000 0.401 121 V N 3.867 123.828 119.914 0.078 0.000 2.432 121 V HA -0.003 4.114 4.120 -0.004 0.000 0.271 121 V C 1.371 177.414 176.094 -0.084 0.000 1.046 121 V CA 0.198 62.429 62.300 -0.114 0.000 0.945 121 V CB 0.971 32.677 31.823 -0.195 0.000 0.992 121 V HN 0.900 nan 8.190 nan 0.000 0.471 122 T N 1.410 115.908 114.554 -0.094 0.000 3.044 122 T HA 0.265 4.613 4.350 -0.004 0.000 0.255 122 T C 0.289 174.946 174.700 -0.071 0.000 1.073 122 T CA 0.362 62.429 62.100 -0.056 0.000 1.125 122 T CB 0.128 68.980 68.868 -0.026 0.000 0.908 122 T HN 0.644 nan 8.240 nan 0.000 0.480 123 M N -0.791 118.741 119.600 -0.113 0.000 2.471 123 M HA 0.718 5.195 4.480 -0.004 0.000 0.284 123 M C -2.076 174.116 176.300 -0.180 0.000 1.203 123 M CA -1.039 54.195 55.300 -0.111 0.000 0.915 123 M CB 2.091 34.654 32.600 -0.062 0.000 1.734 123 M HN -0.181 nan 8.290 nan 0.000 0.485 124 K N 0.824 121.105 120.400 -0.199 0.000 2.385 124 K HA 0.984 5.302 4.320 -0.004 0.000 0.248 124 K C -0.686 175.681 176.600 -0.389 0.000 0.955 124 K CA -0.847 55.251 56.287 -0.315 0.000 0.816 124 K CB 2.698 35.048 32.500 -0.249 0.000 1.250 124 K HN 1.077 nan 8.250 nan 0.000 0.434 125 G N 0.733 109.088 108.800 -0.741 0.000 2.495 125 G HA2 0.408 4.366 3.960 -0.004 0.000 0.294 125 G HA3 0.408 4.366 3.960 -0.004 0.000 0.294 125 G C -2.054 172.246 174.900 -1.000 0.000 1.397 125 G CA -0.629 44.050 45.100 -0.700 0.000 0.790 125 G HN 0.574 nan 8.290 nan 0.000 0.486 126 H N -0.755 118.107 119.070 -0.348 0.000 2.782 126 H HA 0.684 5.238 4.556 -0.004 0.000 0.347 126 H C 0.083 175.173 175.328 -0.397 0.000 1.038 126 H CA 0.143 55.981 56.048 -0.349 0.000 1.255 126 H CB 2.000 31.527 29.762 -0.392 0.000 1.623 126 H HN 0.779 nan 8.280 nan 0.000 0.525 127 A N 2.626 125.297 122.820 -0.250 0.000 2.301 127 A HA 0.510 4.828 4.320 -0.004 0.000 0.312 127 A C -0.939 176.259 177.584 -0.643 0.000 1.182 127 A CA -0.583 51.233 52.037 -0.368 0.000 0.826 127 A CB 0.071 18.943 19.000 -0.214 0.000 1.134 127 A HN 0.840 nan 8.150 nan 0.000 0.501 128 H N 0.682 119.556 119.070 -0.327 0.000 2.539 128 H HA 0.640 5.193 4.556 -0.005 0.000 0.332 128 H C -0.220 175.012 175.328 -0.160 0.000 1.031 128 H CA 0.010 55.860 56.048 -0.330 0.000 1.206 128 H CB 1.731 31.059 29.762 -0.723 0.000 1.446 128 H HN 0.581 nan 8.280 nan 0.000 0.496 129 S N 1.907 117.621 115.700 0.024 0.000 2.569 129 S HA 0.758 5.225 4.470 -0.004 0.000 0.280 129 S C -1.041 173.614 174.600 0.092 0.000 1.111 129 S CA -0.698 57.541 58.200 0.064 0.000 0.887 129 S CB 0.990 64.235 63.200 0.075 0.000 1.095 129 S HN 0.755 nan 8.310 nan 0.000 0.476 130 A N 3.809 126.690 122.820 0.101 0.000 2.341 130 A HA 0.461 4.779 4.320 -0.004 0.000 0.326 130 A C -0.102 177.533 177.584 0.085 0.000 1.402 130 A CA -0.575 51.518 52.037 0.093 0.000 0.957 130 A CB -0.285 18.777 19.000 0.104 0.000 1.151 130 A HN 0.833 nan 8.150 nan 0.000 0.533 131 N N 2.787 121.518 118.700 0.050 0.000 2.408 131 N HA 0.172 4.910 4.740 -0.004 0.000 0.257 131 N C -0.948 174.460 175.510 -0.171 0.000 1.064 131 N CA -0.356 52.708 53.050 0.024 0.000 0.952 131 N CB 0.992 39.504 38.487 0.041 0.000 1.093 131 N HN 0.557 nan 8.380 nan 0.000 0.490 132 L N 5.290 126.392 121.223 -0.203 0.000 2.260 132 L HA 0.278 4.615 4.340 -0.004 0.000 0.289 132 L C -0.584 176.011 176.870 -0.458 0.000 1.057 132 L CA -0.164 54.339 54.840 -0.561 0.000 0.811 132 L CB -0.141 41.492 42.059 -0.711 0.000 1.184 132 L HN 0.613 nan 8.230 nan 0.000 0.429 133 H N 5.004 123.682 119.070 -0.653 0.000 2.472 133 H HA 0.296 4.850 4.556 -0.004 0.000 0.338 133 H C -0.912 173.841 175.328 -0.958 0.000 1.133 133 H CA -0.855 54.763 56.048 -0.717 0.000 1.216 133 H CB 1.591 31.059 29.762 -0.490 0.000 1.497 133 H HN 0.575 nan 8.280 nan 0.000 0.500 134 W N 3.106 124.008 121.300 -0.663 0.000 2.417 134 W HA 0.221 4.879 4.660 -0.003 0.000 0.317 134 W C -1.013 175.037 176.519 -0.781 0.000 1.121 134 W CA -0.527 56.495 57.345 -0.539 0.000 1.208 134 W CB 0.777 30.002 29.460 -0.391 0.000 1.253 134 W HN 0.573 nan 8.180 nan 0.000 0.533 135 Y N 2.002 122.397 120.300 0.158 0.000 2.425 135 Y HA 0.385 4.933 4.550 -0.003 0.000 0.344 135 Y C 0.337 176.478 175.900 0.402 0.000 0.969 135 Y CA -1.049 57.181 58.100 0.217 0.000 1.052 135 Y CB 1.879 40.445 38.460 0.176 0.000 1.215 135 Y HN 0.008 nan 8.280 nan 0.000 0.451 136 K N 2.428 123.138 120.400 0.517 0.000 2.443 136 K HA 0.278 4.596 4.320 -0.004 0.000 0.252 136 K C -1.158 175.497 176.600 0.092 0.000 0.933 136 K CA -0.920 55.554 56.287 0.311 0.000 0.792 136 K CB 2.441 35.005 32.500 0.106 0.000 1.185 136 K HN 0.629 nan 8.250 nan 0.000 0.425 137 K N 4.142 124.311 120.400 -0.386 0.000 2.284 137 K HA 0.326 4.644 4.320 -0.004 0.000 0.287 137 K C -0.567 175.811 176.600 -0.371 0.000 1.081 137 K CA -0.212 55.595 56.287 -0.801 0.000 0.910 137 K CB 0.299 31.910 32.500 -1.481 0.000 1.088 137 K HN 0.492 nan 8.250 nan 0.000 0.478 138 I N 4.510 124.934 120.570 -0.243 0.000 2.410 138 I HA 0.087 4.255 4.170 -0.004 0.000 0.286 138 I C -0.526 175.515 176.117 -0.126 0.000 1.009 138 I CA -0.555 60.662 61.300 -0.139 0.000 1.111 138 I CB 1.673 39.633 38.000 -0.066 0.000 1.262 138 I HN 0.730 nan 8.210 nan 0.000 0.443 139 D N 5.563 125.893 120.400 -0.117 0.000 2.708 139 D HA -0.193 4.445 4.640 -0.004 0.000 0.236 139 D C 1.125 177.357 176.300 -0.113 0.000 1.146 139 D CA 1.675 55.619 54.000 -0.094 0.000 0.662 139 D CB -0.856 39.909 40.800 -0.059 0.000 1.059 139 D HN 1.144 nan 8.370 nan 0.000 0.428 140 G N -2.385 106.311 108.800 -0.173 0.000 2.179 140 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.260 140 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.260 140 G C 0.305 175.073 174.900 -0.220 0.000 0.977 140 G CA 0.310 45.297 45.100 -0.189 0.000 0.641 140 G HN 0.666 nan 8.290 nan 0.000 0.533 141 V N 0.140 119.923 119.914 -0.218 0.000 2.448 141 V HA 0.602 4.720 4.120 -0.004 0.000 0.295 141 V C 0.161 176.144 176.094 -0.185 0.000 1.025 141 V CA -1.069 61.144 62.300 -0.146 0.000 0.859 141 V CB 1.314 33.115 31.823 -0.036 0.000 0.988 141 V HN 0.301 nan 8.190 nan 0.000 0.431 142 W N 4.655 125.959 121.300 0.006 0.000 2.303 142 W HA 0.390 5.048 4.660 -0.003 0.000 0.318 142 W C 0.532 177.111 176.519 0.100 0.000 1.362 142 W CA -0.144 57.223 57.345 0.037 0.000 1.234 142 W CB 0.589 30.032 29.460 -0.028 0.000 1.248 142 W HN 0.279 nan 8.180 nan 0.000 0.546 143 K N 3.999 124.638 120.400 0.399 0.000 2.318 143 K HA 0.306 4.624 4.320 -0.004 0.000 0.249 143 K C -1.040 175.804 176.600 0.406 0.000 0.942 143 K CA -1.396 55.090 56.287 0.331 0.000 0.808 143 K CB 1.838 34.448 32.500 0.182 0.000 1.189 143 K HN 0.353 nan 8.250 nan 0.000 0.428 144 F N 1.809 121.900 119.950 0.235 0.000 2.533 144 F HA 0.106 4.630 4.527 -0.005 0.000 0.378 144 F C 0.656 176.408 175.800 -0.080 0.000 1.070 144 F CA 0.259 58.286 58.000 0.044 0.000 1.172 144 F CB 0.503 39.500 39.000 -0.006 0.000 1.085 144 F HN 0.655 nan 8.300 nan 0.000 0.552 145 A N 4.697 127.084 122.820 -0.722 0.000 2.503 145 A HA 0.674 4.991 4.320 -0.004 0.000 0.263 145 A C 0.683 177.887 177.584 -0.634 0.000 1.258 145 A CA 0.359 52.105 52.037 -0.486 0.000 0.936 145 A CB -0.679 18.205 19.000 -0.195 0.000 1.070 145 A HN 1.402 nan 8.150 nan 0.000 0.522 146 G N -0.859 107.194 108.800 -1.245 0.000 2.359 146 G HA2 0.495 4.453 3.960 -0.004 0.000 0.303 146 G HA3 0.495 4.453 3.960 -0.004 0.000 0.303 146 G C -1.602 173.023 174.900 -0.458 0.000 1.293 146 G CA -0.245 44.446 45.100 -0.681 0.000 0.964 146 G HN 1.381 nan 8.290 nan 0.000 0.531 147 L N -2.820 118.469 121.223 0.111 0.000 2.540 147 L HA 0.967 5.304 4.340 -0.004 0.000 0.256 147 L C -0.546 176.533 176.870 0.349 0.000 1.001 147 L CA -1.637 53.293 54.840 0.150 0.000 0.843 147 L CB 1.867 44.062 42.059 0.227 0.000 1.436 147 L HN 0.944 nan 8.230 nan 0.000 0.410 148 K N 1.216 121.710 120.400 0.157 0.000 2.675 148 K HA 0.630 4.948 4.320 -0.004 0.000 0.224 148 K C -2.778 173.967 176.600 0.242 0.000 1.003 148 K CA -1.309 55.127 56.287 0.248 0.000 1.034 148 K CB 1.675 34.243 32.500 0.114 0.000 1.218 148 K HN 0.551 nan 8.250 nan 0.000 0.507 149 P HA 0.109 nan 4.420 nan 0.000 0.275 149 P C -1.125 176.346 177.300 0.285 0.000 1.227 149 P CA -0.274 63.030 63.100 0.340 0.000 0.781 149 P CB 0.830 32.772 31.700 0.404 0.000 0.906 150 D N 3.510 124.025 120.400 0.192 0.000 2.479 150 D HA 0.175 4.812 4.640 -0.004 0.000 0.247 150 D C -0.425 175.949 176.300 0.124 0.000 1.119 150 D CA -0.365 53.735 54.000 0.167 0.000 0.922 150 D CB -0.129 40.757 40.800 0.143 0.000 1.014 150 D HN 0.078 nan 8.370 nan 0.000 0.510 151 I N 3.659 124.282 120.570 0.089 0.000 2.436 151 I HA 0.154 4.321 4.170 -0.004 0.000 0.289 151 I C 1.489 177.650 176.117 0.073 0.000 1.083 151 I CA -0.176 61.135 61.300 0.019 0.000 1.372 151 I CB 1.123 39.052 38.000 -0.120 0.000 1.408 151 I HN 0.243 nan 8.210 nan 0.000 0.516 152 R N 6.594 127.155 120.500 0.102 0.000 2.055 152 R HA 0.174 4.511 4.340 -0.004 0.000 0.221 152 R C -0.198 176.303 176.300 0.334 0.000 1.154 152 R CA 1.262 57.491 56.100 0.215 0.000 0.975 152 R CB 0.246 30.718 30.300 0.286 0.000 0.869 152 R HN 0.806 nan 8.270 nan 0.000 0.437 153 W N -2.279 119.094 121.300 0.121 0.000 3.059 153 W HA 0.674 5.331 4.660 -0.005 0.000 0.329 153 W C -1.097 175.568 176.519 0.243 0.000 1.246 153 W CA -1.215 56.203 57.345 0.120 0.000 1.190 153 W CB 0.434 29.929 29.460 0.060 0.000 1.423 153 W HN 0.139 nan 8.180 nan 0.000 0.571 154 G N 1.115 110.100 108.800 0.309 0.000 2.638 154 G HA2 0.499 4.457 3.960 -0.004 0.000 0.302 154 G HA3 0.499 4.457 3.960 -0.004 0.000 0.302 154 G C -1.317 173.749 174.900 0.277 0.000 1.365 154 G CA -0.676 44.496 45.100 0.120 0.000 0.987 154 G HN 0.671 nan 8.290 nan 0.000 0.495 155 E N 0.000 120.327 120.200 0.211 0.000 2.725 155 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 155 E CA 0.000 56.553 56.400 0.255 0.000 0.976 155 E CB 0.000 29.887 29.700 0.311 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440