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_B 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 0.000 176.331 176.300 0.052 0.000 2.045 9 D CA 0.000 54.028 54.000 0.046 0.000 0.868 9 D CB 0.000 40.830 40.800 0.049 0.000 0.688 10 E N 0.418 120.646 120.200 0.046 0.000 2.263 10 E HA 0.498 4.849 4.350 0.002 0.000 0.264 10 E C 0.099 176.718 176.600 0.032 0.000 0.923 10 E CA -0.927 55.498 56.400 0.042 0.000 0.802 10 E CB 2.294 32.014 29.700 0.033 0.000 1.228 10 E HN 0.384 nan 8.360 nan 0.000 0.417 11 I N -1.243 119.327 120.570 0.000 0.000 2.938 11 I HA 0.168 4.339 4.170 0.002 0.000 0.285 11 I C 0.563 176.668 176.117 -0.021 0.000 1.182 11 I CA -0.538 60.734 61.300 -0.046 0.000 1.388 11 I CB 0.417 38.288 38.000 -0.215 0.000 1.390 11 I HN 0.441 nan 8.210 nan 0.000 0.600 12 T N 1.289 115.843 114.554 0.001 0.000 2.847 12 T HA 0.237 4.588 4.350 0.002 0.000 0.279 12 T C 0.588 175.318 174.700 0.050 0.000 0.984 12 T CA -0.386 61.740 62.100 0.044 0.000 0.988 12 T CB 1.113 70.022 68.868 0.069 0.000 1.040 12 T HN 0.657 nan 8.240 nan 0.000 0.528 13 F N 1.318 121.251 119.950 -0.029 0.000 2.161 13 F HA -0.044 4.486 4.527 0.004 0.000 0.300 13 F C 2.561 178.384 175.800 0.040 0.000 1.089 13 F CA 1.729 59.726 58.000 -0.005 0.000 1.282 13 F CB -0.926 38.065 39.000 -0.014 0.000 1.010 13 F HN 0.625 nan 8.300 nan 0.000 0.485 14 S N 0.255 115.913 115.700 -0.070 0.000 2.370 14 S HA -0.221 4.250 4.470 0.002 0.000 0.226 14 S C 1.653 176.172 174.600 -0.135 0.000 1.033 14 S CA 1.489 59.613 58.200 -0.127 0.000 1.011 14 S CB -0.510 62.696 63.200 0.010 0.000 0.852 14 S HN 0.455 nan 8.310 nan 0.000 0.457 15 D N 0.269 120.627 120.400 -0.070 0.000 2.092 15 D HA -0.132 4.509 4.640 0.002 0.000 0.193 15 D C 1.677 177.684 176.300 -0.489 0.000 0.994 15 D CA 1.196 55.114 54.000 -0.137 0.000 0.828 15 D CB -0.518 40.185 40.800 -0.162 0.000 0.963 15 D HN 0.507 nan 8.370 nan 0.000 0.450 16 Y N 1.617 121.546 120.300 -0.618 0.000 2.151 16 Y HA -0.218 4.334 4.550 0.004 0.000 0.284 16 Y C 2.267 177.818 175.900 -0.583 0.000 1.166 16 Y CA 1.387 59.043 58.100 -0.739 0.000 1.163 16 Y CB -0.477 37.660 38.460 -0.538 0.000 0.974 16 Y HN -0.072 nan 8.280 nan 0.000 0.511 17 L N -0.498 120.348 121.223 -0.628 0.000 2.042 17 L HA -0.206 4.135 4.340 0.002 0.000 0.210 17 L C 2.727 179.371 176.870 -0.378 0.000 1.076 17 L CA 1.467 55.986 54.840 -0.535 0.000 0.749 17 L CB -1.221 40.566 42.059 -0.452 0.000 0.893 17 L HN 0.432 nan 8.230 nan 0.000 0.432 18 G N -0.300 108.339 108.800 -0.268 0.000 2.403 18 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 18 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 18 G C 1.638 176.428 174.900 -0.183 0.000 1.154 18 G CA 0.274 45.319 45.100 -0.092 0.000 0.784 18 G HN 0.198 nan 8.290 nan 0.000 0.538 19 L N 0.030 120.944 121.223 -0.515 0.000 2.046 19 L HA -0.064 4.278 4.340 0.002 0.000 0.208 19 L C 3.016 179.635 176.870 -0.418 0.000 1.077 19 L CA 0.725 55.143 54.840 -0.703 0.000 0.747 19 L CB -0.312 40.984 42.059 -1.272 0.000 0.896 19 L HN 0.112 nan 8.230 nan 0.000 0.432 20 M N -0.784 118.540 119.600 -0.460 0.000 2.159 20 M HA -0.147 4.334 4.480 0.002 0.000 0.263 20 M C 2.391 178.646 176.300 -0.074 0.000 1.063 20 M CA 1.758 56.908 55.300 -0.250 0.000 1.110 20 M CB -1.472 30.852 32.600 -0.459 0.000 1.374 20 M HN 0.213 nan 8.290 nan 0.000 0.411 21 T N -0.019 114.472 114.554 -0.105 0.000 2.684 21 T HA -0.191 4.160 4.350 0.002 0.000 0.267 21 T C 2.037 176.807 174.700 0.117 0.000 1.036 21 T CA 1.658 63.760 62.100 0.003 0.000 1.148 21 T CB -0.652 68.203 68.868 -0.022 0.000 0.863 21 T HN 0.526 nan 8.240 nan 0.000 0.436 22 C N 0.749 120.111 119.300 0.105 0.000 2.413 22 C HA -0.019 4.442 4.460 0.002 0.000 0.277 22 C C 2.797 177.961 174.990 0.289 0.000 1.228 22 C CA 0.922 60.073 59.018 0.221 0.000 1.731 22 C CB -1.232 26.667 27.740 0.265 0.000 2.042 22 C HN 0.393 nan 8.230 nan 0.000 0.468 23 V N -0.385 119.683 119.914 0.258 0.000 2.548 23 V HA -0.104 4.017 4.120 0.002 0.000 0.249 23 V C 2.003 178.251 176.094 0.255 0.000 1.055 23 V CA 2.207 64.670 62.300 0.271 0.000 1.065 23 V CB -0.911 30.987 31.823 0.126 0.000 0.681 23 V HN 0.747 nan 8.190 nan 0.000 0.462 24 Y N 1.176 121.534 120.300 0.096 0.000 2.145 24 Y HA -0.183 4.371 4.550 0.007 0.000 0.286 24 Y C 2.538 178.474 175.900 0.061 0.000 1.145 24 Y CA 2.312 60.449 58.100 0.062 0.000 1.148 24 Y CB -0.098 38.371 38.460 0.016 0.000 0.981 24 Y HN 0.295 nan 8.280 nan 0.000 0.507 25 E N -0.553 119.798 120.200 0.251 0.000 2.110 25 E HA -0.256 4.096 4.350 0.002 0.000 0.193 25 E C 1.902 178.517 176.600 0.026 0.000 0.988 25 E CA 1.321 57.808 56.400 0.145 0.000 0.804 25 E CB -1.003 28.810 29.700 0.189 0.000 0.745 25 E HN 0.764 nan 8.360 nan 0.000 0.458 26 W N 1.928 123.124 121.300 -0.174 0.000 2.332 26 W HA -0.255 4.403 4.660 -0.003 0.000 0.321 26 W C 2.427 178.605 176.519 -0.567 0.000 1.219 26 W CA 2.779 59.876 57.345 -0.414 0.000 1.277 26 W CB -0.535 28.566 29.460 -0.599 0.000 1.161 26 W HN 0.034 nan 8.180 nan 0.000 0.476 27 A N -0.139 122.395 122.820 -0.477 0.000 1.877 27 A HA -0.234 4.087 4.320 0.002 0.000 0.216 27 A C 1.725 179.002 177.584 -0.512 0.000 1.186 27 A CA 2.267 53.861 52.037 -0.738 0.000 0.620 27 A CB -1.272 17.591 19.000 -0.229 0.000 0.822 27 A HN 0.397 nan 8.150 nan 0.000 0.443 28 D N -0.873 119.266 120.400 -0.436 0.000 2.224 28 D HA -0.032 4.609 4.640 0.002 0.000 0.205 28 D C 2.155 178.307 176.300 -0.248 0.000 0.965 28 D CA 1.261 55.054 54.000 -0.344 0.000 0.852 28 D CB 0.080 40.627 40.800 -0.421 0.000 0.947 28 D HN 0.360 nan 8.370 nan 0.000 0.494 29 S N -0.702 114.854 115.700 -0.240 0.000 2.368 29 S HA -0.130 4.341 4.470 0.002 0.000 0.224 29 S C 1.559 176.000 174.600 -0.265 0.000 1.029 29 S CA 0.444 58.513 58.200 -0.217 0.000 0.988 29 S CB -0.331 62.811 63.200 -0.095 0.000 0.838 29 S HN 0.313 nan 8.310 nan 0.000 0.462 30 Y N 2.461 122.481 120.300 -0.466 0.000 2.081 30 Y HA -0.160 4.391 4.550 0.003 0.000 0.280 30 Y C 2.323 178.020 175.900 -0.339 0.000 1.163 30 Y CA 0.784 58.619 58.100 -0.441 0.000 1.135 30 Y CB -0.857 37.088 38.460 -0.859 0.000 0.970 30 Y HN 0.239 nan 8.280 nan 0.000 0.498 31 D N -1.219 119.115 120.400 -0.110 0.000 2.183 31 D HA -0.083 4.559 4.640 0.002 0.000 0.203 31 D C 2.004 178.226 176.300 -0.129 0.000 0.969 31 D CA 1.509 55.477 54.000 -0.054 0.000 0.842 31 D CB -0.380 40.407 40.800 -0.022 0.000 0.957 31 D HN 0.375 nan 8.370 nan 0.000 0.484 32 S N -0.107 115.468 115.700 -0.210 0.000 2.605 32 S HA 0.082 4.553 4.470 0.002 0.000 0.217 32 S C 0.610 174.970 174.600 -0.400 0.000 0.958 32 S CA -0.355 57.705 58.200 -0.234 0.000 0.919 32 S CB -0.142 62.944 63.200 -0.190 0.000 0.780 32 S HN 0.098 nan 8.310 nan 0.000 0.507 33 K N 1.143 121.181 120.400 -0.604 0.000 3.071 33 K HA -0.171 4.151 4.320 0.002 0.000 0.262 33 K C -0.860 174.807 176.600 -1.556 0.000 0.977 33 K CA 0.870 56.440 56.287 -1.195 0.000 0.721 33 K CB -1.497 30.698 32.500 -0.508 0.000 1.293 33 K HN 0.457 nan 8.250 nan 0.000 0.475 34 D N -0.177 119.542 120.400 -1.136 0.000 2.485 34 D HA 0.135 4.776 4.640 0.002 0.000 0.221 34 D C 0.428 176.433 176.300 -0.491 0.000 1.112 34 D CA -0.539 53.056 54.000 -0.675 0.000 0.911 34 D CB 0.080 40.678 40.800 -0.337 0.000 1.019 34 D HN 0.246 nan 8.370 nan 0.000 0.516 35 W N 1.688 122.968 121.300 -0.032 0.000 2.584 35 W HA -0.004 4.658 4.660 0.004 0.000 0.264 35 W C 1.576 178.098 176.519 0.005 0.000 1.264 35 W CA -0.462 56.867 57.345 -0.027 0.000 1.306 35 W CB 0.428 29.856 29.460 -0.053 0.000 1.110 35 W HN 0.236 nan 8.180 nan 0.000 0.606 36 D N 0.195 120.684 120.400 0.149 0.000 2.149 36 D HA -0.119 4.522 4.640 0.002 0.000 0.201 36 D C 2.029 178.381 176.300 0.087 0.000 0.972 36 D CA 1.005 55.069 54.000 0.106 0.000 0.835 36 D CB -0.419 40.418 40.800 0.062 0.000 0.966 36 D HN 0.115 nan 8.370 nan 0.000 0.476 37 R N 0.205 120.732 120.500 0.045 0.000 2.096 37 R HA -0.126 4.215 4.340 0.002 0.000 0.235 37 R C 2.161 178.517 176.300 0.094 0.000 1.127 37 R CA 0.688 56.815 56.100 0.044 0.000 0.968 37 R CB -0.260 30.034 30.300 -0.010 0.000 0.861 37 R HN 0.108 nan 8.270 nan 0.000 0.440 38 L N 1.196 122.501 121.223 0.136 0.000 2.005 38 L HA -0.129 4.212 4.340 0.002 0.000 0.207 38 L C 2.121 179.135 176.870 0.240 0.000 1.072 38 L CA 1.711 56.683 54.840 0.220 0.000 0.744 38 L CB -0.453 41.817 42.059 0.352 0.000 0.895 38 L HN 0.054 nan 8.230 nan 0.000 0.433 39 R N -0.196 120.436 120.500 0.221 0.000 2.133 39 R HA -0.243 4.099 4.340 0.002 0.000 0.247 39 R C 2.163 178.555 176.300 0.155 0.000 1.151 39 R CA 2.078 58.290 56.100 0.187 0.000 0.971 39 R CB -0.424 29.965 30.300 0.148 0.000 0.866 39 R HN 0.422 nan 8.270 nan 0.000 0.447 40 K N 0.064 120.545 120.400 0.134 0.000 2.209 40 K HA -0.081 4.240 4.320 0.002 0.000 0.204 40 K C 1.767 178.446 176.600 0.133 0.000 1.048 40 K CA 1.421 57.776 56.287 0.113 0.000 0.940 40 K CB 0.229 32.784 32.500 0.092 0.000 0.729 40 K HN 0.221 nan 8.250 nan 0.000 0.451 41 V N -1.202 118.816 119.914 0.172 0.000 3.528 41 V HA 0.256 4.377 4.120 0.002 0.000 0.294 41 V C 0.533 176.786 176.094 0.265 0.000 1.404 41 V CA -0.654 61.771 62.300 0.209 0.000 1.065 41 V CB -0.661 31.296 31.823 0.223 0.000 0.904 41 V HN 0.157 nan 8.190 nan 0.000 0.435 42 I N -0.190 120.533 120.570 0.255 0.000 2.499 42 I HA 0.881 5.052 4.170 0.002 0.000 0.296 42 I C 0.635 176.843 176.117 0.152 0.000 0.992 42 I CA -0.533 60.922 61.300 0.260 0.000 1.297 42 I CB 1.392 39.559 38.000 0.279 0.000 1.410 42 I HN 0.071 nan 8.210 nan 0.000 0.507 43 A N 5.567 128.442 122.820 0.093 0.000 2.386 43 A HA 0.377 4.699 4.320 0.002 0.000 0.246 43 A C -1.539 176.054 177.584 0.015 0.000 1.089 43 A CA -1.017 51.040 52.037 0.033 0.000 0.790 43 A CB -0.635 18.355 19.000 -0.017 0.000 1.042 43 A HN 0.760 nan 8.150 nan 0.000 0.497 44 P HA -0.042 nan 4.420 nan 0.000 0.218 44 P C 0.574 177.866 177.300 -0.015 0.000 1.148 44 P CA 2.055 65.157 63.100 0.002 0.000 0.822 44 P CB -0.017 31.680 31.700 -0.006 0.000 0.784 45 T N -3.700 110.826 114.554 -0.047 0.000 2.906 45 T HA 0.684 5.035 4.350 0.002 0.000 0.295 45 T C -1.071 173.545 174.700 -0.139 0.000 1.075 45 T CA -0.886 61.170 62.100 -0.074 0.000 1.005 45 T CB 1.356 70.184 68.868 -0.067 0.000 1.136 45 T HN -0.278 nan 8.240 nan 0.000 0.498 46 L N 1.115 122.232 121.223 -0.176 0.000 2.408 46 L HA 0.605 4.947 4.340 0.002 0.000 0.268 46 L C 0.118 176.851 176.870 -0.229 0.000 0.986 46 L CA -0.887 53.788 54.840 -0.275 0.000 0.820 46 L CB 2.198 43.991 42.059 -0.444 0.000 1.303 46 L HN 0.735 nan 8.230 nan 0.000 0.411 47 R N 3.600 123.923 120.500 -0.295 0.000 2.220 47 R HA 0.451 4.792 4.340 0.002 0.000 0.340 47 R C -1.112 175.122 176.300 -0.110 0.000 1.076 47 R CA -0.372 55.547 56.100 -0.302 0.000 0.920 47 R CB 0.313 30.175 30.300 -0.730 0.000 1.062 47 R HN 0.451 nan 8.270 nan 0.000 0.469 48 I N 4.536 125.106 120.570 -0.001 0.000 2.371 48 I HA 0.148 4.319 4.170 0.002 0.000 0.282 48 I C -0.461 175.702 176.117 0.076 0.000 1.031 48 I CA -0.660 60.652 61.300 0.020 0.000 1.180 48 I CB 1.084 39.007 38.000 -0.129 0.000 1.336 48 I HN 0.556 nan 8.210 nan 0.000 0.467 49 D N 6.239 126.732 120.400 0.156 0.000 2.473 49 D HA 0.185 4.827 4.640 0.002 0.000 0.226 49 D C -0.091 176.386 176.300 0.295 0.000 1.089 49 D CA -0.238 53.876 54.000 0.189 0.000 0.883 49 D CB 0.629 41.612 40.800 0.305 0.000 1.029 49 D HN 0.222 nan 8.370 nan 0.000 0.517 50 Y N 2.190 122.522 120.300 0.054 0.000 2.555 50 Y HA 0.247 4.797 4.550 0.001 0.000 0.259 50 Y C 1.998 177.659 175.900 -0.398 0.000 1.179 50 Y CA -0.390 57.520 58.100 -0.317 0.000 1.230 50 Y CB -0.015 38.124 38.460 -0.534 0.000 1.146 50 Y HN 0.335 nan 8.280 nan 0.000 0.526 51 R N 0.044 120.545 120.500 0.002 0.000 2.170 51 R HA -0.199 4.142 4.340 0.002 0.000 0.242 51 R C 2.356 178.666 176.300 0.017 0.000 1.145 51 R CA 1.694 57.781 56.100 -0.021 0.000 0.984 51 R CB -0.200 30.107 30.300 0.012 0.000 0.869 51 R HN 0.362 nan 8.270 nan 0.000 0.455 52 S N 0.290 116.049 115.700 0.099 0.000 2.399 52 S HA -0.156 4.315 4.470 0.002 0.000 0.231 52 S C 1.567 176.321 174.600 0.256 0.000 1.022 52 S CA 1.261 59.578 58.200 0.195 0.000 0.983 52 S CB -0.261 63.116 63.200 0.295 0.000 0.803 52 S HN 0.560 nan 8.310 nan 0.000 0.480 53 F N -1.605 118.408 119.950 0.106 0.000 2.831 53 F HA 0.568 5.096 4.527 0.001 0.000 0.334 53 F C 1.172 177.015 175.800 0.072 0.000 1.071 53 F CA -0.680 57.361 58.000 0.070 0.000 1.172 53 F CB 0.403 39.424 39.000 0.034 0.000 1.054 53 F HN 0.058 nan 8.300 nan 0.000 0.572 54 L N 0.277 121.356 121.223 -0.241 0.000 2.993 54 L HA 0.251 4.592 4.340 0.002 0.000 0.264 54 L C 0.061 176.882 176.870 -0.082 0.000 1.154 54 L CA 0.268 55.036 54.840 -0.121 0.000 0.972 54 L CB 0.279 42.242 42.059 -0.160 0.000 1.373 54 L HN 0.123 nan 8.230 nan 0.000 0.564 55 D N 1.902 122.246 120.400 -0.092 0.000 2.772 55 D HA -0.203 4.438 4.640 0.002 0.000 0.233 55 D C 0.002 176.208 176.300 -0.157 0.000 1.143 55 D CA 1.066 55.014 54.000 -0.087 0.000 0.700 55 D CB -0.471 40.297 40.800 -0.053 0.000 1.076 55 D HN 0.239 nan 8.370 nan 0.000 0.430 56 K N -0.135 120.137 120.400 -0.214 0.000 2.397 56 K HA 0.668 4.989 4.320 0.002 0.000 0.253 56 K C -1.115 175.216 176.600 -0.448 0.000 0.932 56 K CA -1.117 54.908 56.287 -0.437 0.000 0.795 56 K CB 2.076 34.229 32.500 -0.579 0.000 1.159 56 K HN 0.089 nan 8.250 nan 0.000 0.424 57 L N 2.739 123.630 121.223 -0.553 0.000 2.409 57 L HA 0.540 4.881 4.340 0.002 0.000 0.272 57 L C -1.846 174.770 176.870 -0.424 0.000 0.980 57 L CA -0.228 54.411 54.840 -0.334 0.000 0.826 57 L CB 1.111 43.070 42.059 -0.167 0.000 1.268 57 L HN 0.618 nan 8.230 nan 0.000 0.407 58 W N 5.271 126.488 121.300 -0.138 0.000 2.361 58 W HA 0.366 5.029 4.660 0.004 0.000 0.314 58 W C 0.460 176.884 176.519 -0.157 0.000 1.041 58 W CA -0.459 56.812 57.345 -0.124 0.000 1.241 58 W CB 1.776 31.171 29.460 -0.108 0.000 1.279 58 W HN 0.735 nan 8.180 nan 0.000 0.436 59 E N 2.513 122.731 120.200 0.030 0.000 2.216 59 E HA 0.019 4.370 4.350 0.002 0.000 0.192 59 E C 1.066 177.606 176.600 -0.100 0.000 0.988 59 E CA 0.706 57.055 56.400 -0.086 0.000 0.834 59 E CB 0.320 29.961 29.700 -0.099 0.000 0.772 59 E HN 0.331 nan 8.360 nan 0.000 0.479 60 A N 0.908 123.713 122.820 -0.025 0.000 3.448 60 A HA 0.232 4.553 4.320 0.002 0.000 0.232 60 A C -0.401 177.178 177.584 -0.009 0.000 1.018 60 A CA -0.502 51.505 52.037 -0.050 0.000 0.996 60 A CB -0.098 18.870 19.000 -0.053 0.000 1.283 60 A HN 0.116 nan 8.150 nan 0.000 0.586 61 M N 1.935 121.531 119.600 -0.008 0.000 2.269 61 M HA 0.203 4.685 4.480 0.002 0.000 0.350 61 M C -2.421 173.858 176.300 -0.035 0.000 1.429 61 M CA -1.118 54.159 55.300 -0.038 0.000 1.063 61 M CB 0.497 32.997 32.600 -0.167 0.000 1.841 61 M HN 0.147 nan 8.290 nan 0.000 0.455 62 P HA 0.015 nan 4.420 nan 0.000 0.266 62 P C -0.293 177.031 177.300 0.040 0.000 1.195 62 P CA 0.134 63.237 63.100 0.005 0.000 0.768 62 P CB 0.565 32.270 31.700 0.008 0.000 0.838 63 A N 3.664 126.515 122.820 0.052 0.000 1.903 63 A HA -0.261 4.060 4.320 0.002 0.000 0.219 63 A C 1.970 179.643 177.584 0.149 0.000 1.191 63 A CA 1.684 53.793 52.037 0.120 0.000 0.638 63 A CB -1.069 17.991 19.000 0.100 0.000 0.823 63 A HN 0.504 nan 8.150 nan 0.000 0.451 64 E N -0.669 119.578 120.200 0.077 0.000 2.150 64 E HA -0.173 4.178 4.350 0.002 0.000 0.193 64 E C 1.934 178.536 176.600 0.004 0.000 0.985 64 E CA 1.251 57.676 56.400 0.042 0.000 0.814 64 E CB -0.271 29.442 29.700 0.021 0.000 0.752 64 E HN 0.852 nan 8.360 nan 0.000 0.466 65 E N -0.579 119.624 120.200 0.006 0.000 2.152 65 E HA -0.128 4.223 4.350 0.002 0.000 0.192 65 E C 1.881 178.438 176.600 -0.072 0.000 0.983 65 E CA 0.266 56.638 56.400 -0.046 0.000 0.818 65 E CB -0.087 29.585 29.700 -0.047 0.000 0.758 65 E HN 0.144 nan 8.360 nan 0.000 0.467 66 F N 0.715 120.577 119.950 -0.146 0.000 2.113 66 F HA -0.176 4.351 4.527 0.000 0.000 0.297 66 F C 1.921 177.639 175.800 -0.137 0.000 1.103 66 F CA 1.172 59.085 58.000 -0.145 0.000 1.248 66 F CB -0.353 38.617 39.000 -0.050 0.000 0.999 66 F HN -0.146 nan 8.300 nan 0.000 0.475 67 V N 0.691 120.505 119.914 -0.166 0.000 2.407 67 V HA -0.223 3.898 4.120 0.002 0.000 0.248 67 V C 2.797 178.615 176.094 -0.459 0.000 1.055 67 V CA 1.831 63.941 62.300 -0.316 0.000 1.049 67 V CB -1.756 30.033 31.823 -0.056 0.000 0.662 67 V HN 0.561 nan 8.190 nan 0.000 0.455 68 G N -0.622 107.994 108.800 -0.307 0.000 2.446 68 G HA2 -0.367 3.594 3.960 0.002 0.000 0.217 68 G HA3 -0.367 3.594 3.960 0.002 0.000 0.217 68 G C 1.642 176.315 174.900 -0.378 0.000 1.168 68 G CA 1.355 46.271 45.100 -0.306 0.000 0.771 68 G HN 0.458 nan 8.290 nan 0.000 0.551 69 M N 0.197 119.564 119.600 -0.388 0.000 2.067 69 M HA -0.069 4.412 4.480 0.002 0.000 0.260 69 M C 2.532 178.542 176.300 -0.484 0.000 1.069 69 M CA 1.565 56.639 55.300 -0.377 0.000 1.117 69 M CB -0.137 32.245 32.600 -0.362 0.000 1.334 69 M HN 0.089 nan 8.290 nan 0.000 0.407 70 V N 0.489 119.973 119.914 -0.716 0.000 2.515 70 V HA -0.189 3.932 4.120 0.002 0.000 0.250 70 V C 2.405 177.925 176.094 -0.956 0.000 1.058 70 V CA 1.947 63.755 62.300 -0.819 0.000 1.064 70 V CB -0.796 30.400 31.823 -1.044 0.000 0.675 70 V HN 0.761 nan 8.190 nan 0.000 0.461 71 S N 0.159 115.154 115.700 -1.176 0.000 2.558 71 S HA 0.029 4.500 4.470 0.002 0.000 0.217 71 S C 1.114 175.334 174.600 -0.633 0.000 0.975 71 S CA 0.253 57.608 58.200 -1.408 0.000 0.912 71 S CB -0.449 61.612 63.200 -1.898 0.000 0.776 71 S HN 0.656 nan 8.310 nan 0.000 0.526 72 S N 1.037 116.466 115.700 -0.451 0.000 2.579 72 S HA 0.362 4.833 4.470 0.002 0.000 0.275 72 S C 0.723 175.216 174.600 -0.179 0.000 1.345 72 S CA -0.627 57.419 58.200 -0.256 0.000 1.031 72 S CB 0.781 63.860 63.200 -0.203 0.000 0.892 72 S HN 0.153 nan 8.310 nan 0.000 0.529 73 K N 1.000 121.336 120.400 -0.108 0.000 2.209 73 K HA -0.079 4.242 4.320 0.002 0.000 0.204 73 K C 2.115 178.678 176.600 -0.061 0.000 1.048 73 K CA 1.397 57.647 56.287 -0.063 0.000 0.940 73 K CB -0.387 32.091 32.500 -0.038 0.000 0.729 73 K HN 0.659 nan 8.250 nan 0.000 0.451 74 Q N -0.902 118.855 119.800 -0.071 0.000 2.369 74 Q HA -0.010 4.331 4.340 0.002 0.000 0.206 74 Q C 1.361 177.317 176.000 -0.073 0.000 0.963 74 Q CA 0.677 56.446 55.803 -0.056 0.000 0.894 74 Q CB 0.188 28.901 28.738 -0.042 0.000 0.965 74 Q HN 0.075 nan 8.270 nan 0.000 0.475 75 V N -1.527 118.318 119.914 -0.116 0.000 3.945 75 V HA 0.129 4.250 4.120 0.002 0.000 0.196 75 V C 1.130 177.138 176.094 -0.143 0.000 1.110 75 V CA 0.159 62.373 62.300 -0.144 0.000 1.411 75 V CB -0.042 31.654 31.823 -0.210 0.000 1.707 75 V HN 0.131 nan 8.190 nan 0.000 0.477 76 L N 0.175 121.283 121.223 -0.192 0.000 2.966 76 L HA 0.366 4.707 4.340 0.002 0.000 0.262 76 L C 1.947 178.867 176.870 0.082 0.000 1.165 76 L CA 0.750 55.548 54.840 -0.070 0.000 0.978 76 L CB 0.323 42.323 42.059 -0.098 0.000 1.337 76 L HN 0.555 nan 8.230 nan 0.000 0.563 77 G N -1.106 107.682 108.800 -0.022 0.000 2.712 77 G HA2 -0.147 3.814 3.960 0.002 0.000 0.212 77 G HA3 -0.147 3.814 3.960 0.002 0.000 0.212 77 G C 0.440 175.385 174.900 0.075 0.000 1.142 77 G CA -0.112 45.041 45.100 0.089 0.000 0.789 77 G HN 0.167 nan 8.290 nan 0.000 0.535 78 D N 1.297 121.714 120.400 0.028 0.000 2.451 78 D HA 0.062 4.704 4.640 0.002 0.000 0.254 78 D C -0.959 175.368 176.300 0.045 0.000 1.204 78 D CA -1.853 52.163 54.000 0.027 0.000 0.896 78 D CB 1.807 42.615 40.800 0.013 0.000 1.136 78 D HN 0.120 nan 8.370 nan 0.000 0.499 79 P HA -0.073 nan 4.420 nan 0.000 0.233 79 P C 0.956 178.272 177.300 0.028 0.000 1.167 79 P CA 0.746 63.860 63.100 0.024 0.000 0.770 79 P CB 0.003 31.707 31.700 0.007 0.000 0.837 80 T N -3.524 111.065 114.554 0.059 0.000 3.100 80 T HA 0.115 4.466 4.350 0.002 0.000 0.253 80 T C 0.609 175.435 174.700 0.210 0.000 1.118 80 T CA -0.235 61.946 62.100 0.135 0.000 1.058 80 T CB -0.555 68.394 68.868 0.136 0.000 0.953 80 T HN -0.088 nan 8.240 nan 0.000 0.515 81 L N 2.600 123.895 121.223 0.121 0.000 2.276 81 L HA 0.565 4.906 4.340 0.002 0.000 0.286 81 L C -0.517 176.418 176.870 0.108 0.000 1.061 81 L CA -0.619 54.283 54.840 0.103 0.000 0.807 81 L CB 0.815 42.903 42.059 0.049 0.000 1.177 81 L HN -0.026 nan 8.230 nan 0.000 0.429 82 R N 3.081 123.652 120.500 0.118 0.000 2.562 82 R HA 0.687 5.029 4.340 0.002 0.000 0.298 82 R C -0.636 175.700 176.300 0.060 0.000 0.961 82 R CA -0.434 55.721 56.100 0.092 0.000 0.881 82 R CB 1.725 32.101 30.300 0.128 0.000 1.159 82 R HN 0.829 nan 8.270 nan 0.000 0.450 83 T N -1.356 113.227 114.554 0.049 0.000 2.896 83 T HA 0.449 4.801 4.350 0.002 0.000 0.297 83 T C -0.685 174.027 174.700 0.020 0.000 1.108 83 T CA -0.897 61.220 62.100 0.028 0.000 1.004 83 T CB 2.559 71.473 68.868 0.076 0.000 1.159 83 T HN 0.421 nan 8.240 nan 0.000 0.499 84 Q N 0.709 120.488 119.800 -0.036 0.000 2.290 84 Q HA 0.290 4.632 4.340 0.002 0.000 0.269 84 Q C -1.495 174.493 176.000 -0.020 0.000 1.016 84 Q CA -0.621 55.196 55.803 0.024 0.000 0.754 84 Q CB 0.946 29.693 28.738 0.015 0.000 1.247 84 Q HN 0.867 nan 8.270 nan 0.000 0.451 85 H N 3.394 122.483 119.070 0.032 0.000 2.923 85 H HA 0.168 4.726 4.556 0.002 0.000 0.251 85 H C -1.099 174.310 175.328 0.136 0.000 1.741 85 H CA 0.000 56.077 56.048 0.047 0.000 1.387 85 H CB -0.313 29.366 29.762 -0.137 0.000 1.740 85 H HN 0.369 nan 8.280 nan 0.000 0.544 86 F N 2.612 122.581 119.950 0.032 0.000 2.471 86 F HA 0.225 4.754 4.527 0.003 0.000 0.365 86 F C -0.050 175.796 175.800 0.077 0.000 1.095 86 F CA -0.924 57.103 58.000 0.045 0.000 1.174 86 F CB 0.065 39.080 39.000 0.025 0.000 1.105 86 F HN 0.300 nan 8.300 nan 0.000 0.535 87 I N 6.349 126.771 120.570 -0.248 0.000 2.325 87 I HA 0.327 4.498 4.170 0.002 0.000 0.291 87 I C 0.874 176.854 176.117 -0.229 0.000 1.019 87 I CA 0.042 61.254 61.300 -0.147 0.000 1.302 87 I CB 0.689 38.627 38.000 -0.104 0.000 1.401 87 I HN 0.717 nan 8.210 nan 0.000 0.485 88 G N 4.036 112.796 108.800 -0.066 0.000 3.227 88 G HA2 0.461 4.422 3.960 0.002 0.000 0.171 88 G HA3 0.461 4.422 3.960 0.002 0.000 0.171 88 G C 0.290 175.192 174.900 0.005 0.000 1.463 88 G CA -0.452 44.633 45.100 -0.025 0.000 1.016 88 G HN 0.697 nan 8.290 nan 0.000 0.594 89 G N -0.609 108.202 108.800 0.018 0.000 2.380 89 G HA2 0.431 4.392 3.960 0.002 0.000 0.242 89 G HA3 0.431 4.392 3.960 0.002 0.000 0.242 89 G C -0.502 174.370 174.900 -0.046 0.000 1.298 89 G CA 0.376 45.477 45.100 0.001 0.000 0.878 89 G HN 0.460 nan 8.290 nan 0.000 0.542 90 T N 2.000 116.502 114.554 -0.086 0.000 2.879 90 T HA 0.578 4.930 4.350 0.002 0.000 0.290 90 T C 0.130 174.592 174.700 -0.397 0.000 0.993 90 T CA -0.653 61.267 62.100 -0.300 0.000 0.975 90 T CB 1.556 70.251 68.868 -0.288 0.000 0.981 90 T HN 0.882 nan 8.240 nan 0.000 0.439 91 R N 1.241 121.433 120.500 -0.514 0.000 2.892 91 R HA 0.818 5.160 4.340 0.002 0.000 0.265 91 R C -1.704 174.268 176.300 -0.547 0.000 1.025 91 R CA -1.073 54.788 56.100 -0.398 0.000 0.982 91 R CB 1.704 31.907 30.300 -0.161 0.000 1.185 91 R HN 0.515 nan 8.270 nan 0.000 0.484 92 W N -0.046 121.261 121.300 0.012 0.000 2.864 92 W HA 0.462 5.124 4.660 0.004 0.000 0.343 92 W C -0.798 175.739 176.519 0.030 0.000 1.109 92 W CA -0.637 56.707 57.345 -0.002 0.000 1.192 92 W CB 2.298 31.741 29.460 -0.030 0.000 1.426 92 W HN 0.486 nan 8.180 nan 0.000 0.529 93 E N 1.559 121.929 120.200 0.283 0.000 2.263 93 E HA 0.183 4.534 4.350 0.002 0.000 0.268 93 E C -1.074 175.622 176.600 0.159 0.000 0.884 93 E CA -1.238 55.277 56.400 0.192 0.000 0.766 93 E CB 2.405 32.210 29.700 0.176 0.000 1.196 93 E HN 0.244 nan 8.360 nan 0.000 0.416 94 K N 2.805 123.279 120.400 0.124 0.000 2.349 94 K HA 0.144 4.465 4.320 0.002 0.000 0.288 94 K C 0.344 177.019 176.600 0.124 0.000 1.058 94 K CA -0.090 56.264 56.287 0.111 0.000 0.953 94 K CB 0.784 33.338 32.500 0.091 0.000 0.997 94 K HN 0.316 nan 8.250 nan 0.000 0.477 95 V N 2.522 122.525 119.914 0.148 0.000 2.500 95 V HA -0.053 4.069 4.120 0.002 0.000 0.243 95 V C 0.603 176.772 176.094 0.125 0.000 1.039 95 V CA 1.379 63.764 62.300 0.142 0.000 1.053 95 V CB 0.201 32.126 31.823 0.171 0.000 0.695 95 V HN 0.984 nan 8.190 nan 0.000 0.463 96 S N -2.157 113.631 115.700 0.146 0.000 2.727 96 S HA 0.312 4.784 4.470 0.002 0.000 0.278 96 S C 0.190 174.879 174.600 0.149 0.000 1.186 96 S CA -0.554 57.718 58.200 0.121 0.000 0.836 96 S CB 1.314 64.573 63.200 0.099 0.000 1.186 96 S HN -0.006 nan 8.310 nan 0.000 0.499 97 E N 1.262 121.527 120.200 0.108 0.000 2.338 97 E HA -0.027 4.324 4.350 0.002 0.000 0.197 97 E C 0.561 177.226 176.600 0.109 0.000 1.007 97 E CA 1.496 57.959 56.400 0.105 0.000 0.849 97 E CB -0.311 29.419 29.700 0.049 0.000 0.774 97 E HN 0.774 nan 8.360 nan 0.000 0.506 98 D N -0.883 119.581 120.400 0.108 0.000 2.527 98 D HA 0.044 4.686 4.640 0.002 0.000 0.224 98 D C 0.007 176.445 176.300 0.230 0.000 1.217 98 D CA -0.155 53.857 54.000 0.020 0.000 0.819 98 D CB 0.166 40.920 40.800 -0.075 0.000 1.061 98 D HN 0.004 nan 8.370 nan 0.000 0.515 99 E N 0.339 120.764 120.200 0.375 0.000 2.256 99 E HA 0.541 4.892 4.350 0.002 0.000 0.268 99 E C -1.747 175.076 176.600 0.372 0.000 0.877 99 E CA -0.819 55.829 56.400 0.414 0.000 0.757 99 E CB 2.592 32.437 29.700 0.242 0.000 1.183 99 E HN -0.131 nan 8.360 nan 0.000 0.418 100 V N 5.181 125.290 119.914 0.326 0.000 2.841 100 V HA 0.456 4.577 4.120 0.002 0.000 0.310 100 V C -0.326 175.923 176.094 0.258 0.000 1.090 100 V CA -0.793 61.602 62.300 0.158 0.000 0.930 100 V CB 1.930 33.625 31.823 -0.214 0.000 1.014 100 V HN 0.622 nan 8.190 nan 0.000 0.425 101 I N 1.018 121.695 120.570 0.178 0.000 2.412 101 I HA 0.939 5.110 4.170 0.002 0.000 0.296 101 I C 0.315 176.457 176.117 0.041 0.000 0.987 101 I CA -0.474 60.828 61.300 0.004 0.000 1.180 101 I CB 1.878 39.725 38.000 -0.255 0.000 1.340 101 I HN 0.656 nan 8.210 nan 0.000 0.455 102 G N 5.003 113.759 108.800 -0.072 0.000 2.417 102 G HA2 0.535 4.496 3.960 0.002 0.000 0.320 102 G HA3 0.535 4.496 3.960 0.002 0.000 0.320 102 G C -1.568 172.738 174.900 -0.990 0.000 1.204 102 G CA -0.470 44.265 45.100 -0.609 0.000 0.923 102 G HN 0.572 nan 8.290 nan 0.000 0.466 103 Y N 2.554 122.332 120.300 -0.871 0.000 2.404 103 Y HA 0.304 4.855 4.550 0.002 0.000 0.344 103 Y C 0.594 176.026 175.900 -0.781 0.000 0.970 103 Y CA -0.322 57.387 58.100 -0.653 0.000 1.180 103 Y CB 0.857 39.079 38.460 -0.396 0.000 1.138 103 Y HN 0.408 nan 8.280 nan 0.000 0.510 104 H N 3.340 122.243 119.070 -0.278 0.000 2.505 104 H HA 0.227 4.784 4.556 0.002 0.000 0.338 104 H C -0.580 174.673 175.328 -0.125 0.000 1.057 104 H CA -0.923 54.967 56.048 -0.263 0.000 1.202 104 H CB 1.353 30.885 29.762 -0.384 0.000 1.466 104 H HN 0.656 nan 8.280 nan 0.000 0.499 105 Q N 2.171 121.993 119.800 0.036 0.000 2.300 105 Q HA 0.145 4.486 4.340 0.002 0.000 0.280 105 Q C -0.524 175.527 176.000 0.084 0.000 1.033 105 Q CA 0.119 55.958 55.803 0.061 0.000 0.903 105 Q CB 0.932 29.706 28.738 0.059 0.000 1.195 105 Q HN 0.259 nan 8.270 nan 0.000 0.386 106 L N 2.936 124.219 121.223 0.100 0.000 2.381 106 L HA 0.453 4.794 4.340 0.002 0.000 0.274 106 L C -1.119 175.802 176.870 0.086 0.000 0.988 106 L CA -0.244 54.670 54.840 0.124 0.000 0.824 106 L CB 1.828 43.992 42.059 0.175 0.000 1.263 106 L HN 0.525 nan 8.230 nan 0.000 0.410 107 R N 3.665 124.230 120.500 0.109 0.000 2.494 107 R HA 0.751 5.092 4.340 0.002 0.000 0.305 107 R C -1.699 174.593 176.300 -0.012 0.000 0.959 107 R CA -0.612 55.489 56.100 0.001 0.000 0.864 107 R CB 1.683 32.018 30.300 0.058 0.000 1.159 107 R HN 0.485 nan 8.270 nan 0.000 0.446 108 V N 6.763 126.595 119.914 -0.136 0.000 2.235 108 V HA 0.302 4.423 4.120 0.002 0.000 0.266 108 V C -2.100 173.943 176.094 -0.085 0.000 1.055 108 V CA -1.833 60.361 62.300 -0.177 0.000 0.844 108 V CB 0.739 32.363 31.823 -0.333 0.000 1.097 108 V HN 0.775 nan 8.190 nan 0.000 0.453 109 P HA 0.124 nan 4.420 nan 0.000 0.265 109 P C -0.544 176.637 177.300 -0.198 0.000 1.193 109 P CA 0.698 63.614 63.100 -0.308 0.000 0.765 109 P CB 0.441 32.005 31.700 -0.226 0.000 0.823 110 H N 0.656 119.514 119.070 -0.354 0.000 2.990 110 H HA 0.626 5.183 4.556 0.002 0.000 0.336 110 H C -1.574 173.613 175.328 -0.237 0.000 1.306 110 H CA -0.961 54.944 56.048 -0.238 0.000 1.118 110 H CB 1.816 31.461 29.762 -0.195 0.000 1.856 110 H HN 0.454 nan 8.280 nan 0.000 0.538 111 Q N 1.169 120.912 119.800 -0.095 0.000 2.352 111 Q HA 0.423 4.764 4.340 0.002 0.000 0.270 111 Q C -1.550 174.358 176.000 -0.152 0.000 1.006 111 Q CA -0.624 55.053 55.803 -0.209 0.000 0.880 111 Q CB 2.612 31.196 28.738 -0.257 0.000 1.392 111 Q HN 0.720 nan 8.270 nan 0.000 0.401 112 R N 2.222 122.598 120.500 -0.207 0.000 2.562 112 R HA 0.462 4.803 4.340 0.002 0.000 0.298 112 R C -1.262 174.868 176.300 -0.283 0.000 0.961 112 R CA -0.633 55.391 56.100 -0.127 0.000 0.881 112 R CB 1.405 31.687 30.300 -0.031 0.000 1.159 112 R HN 0.474 nan 8.270 nan 0.000 0.450 113 Y N 0.864 121.158 120.300 -0.011 0.000 2.376 113 Y HA 0.202 4.753 4.550 0.002 0.000 0.325 113 Y C 1.729 177.623 175.900 -0.009 0.000 1.199 113 Y CA -0.267 57.826 58.100 -0.012 0.000 1.206 113 Y CB 0.868 39.320 38.460 -0.013 0.000 1.229 113 Y HN 0.707 nan 8.280 nan 0.000 0.480 114 K N 0.751 121.232 120.400 0.134 0.000 2.103 114 K HA -0.076 4.245 4.320 0.002 0.000 0.207 114 K C 0.095 176.739 176.600 0.074 0.000 1.048 114 K CA 2.510 58.841 56.287 0.073 0.000 0.930 114 K CB -0.972 31.560 32.500 0.053 0.000 0.716 114 K HN 0.894 nan 8.250 nan 0.000 0.444 115 D N -5.632 114.824 120.400 0.094 0.000 2.825 115 D HA 0.202 4.843 4.640 0.002 0.000 0.327 115 D C 0.331 176.652 176.300 0.034 0.000 1.277 115 D CA -0.023 54.010 54.000 0.055 0.000 0.950 115 D CB 0.553 41.370 40.800 0.028 0.000 1.438 115 D HN -0.204 nan 8.370 nan 0.000 0.526 116 T N -1.174 113.379 114.554 -0.001 0.000 3.160 116 T HA 0.047 4.398 4.350 0.002 0.000 0.257 116 T C 1.444 176.103 174.700 -0.069 0.000 1.147 116 T CA 1.478 63.555 62.100 -0.037 0.000 1.064 116 T CB -0.606 68.249 68.868 -0.022 0.000 0.949 116 T HN 0.574 nan 8.240 nan 0.000 0.526 117 T N -0.250 114.272 114.554 -0.053 0.000 3.055 117 T HA -0.004 4.348 4.350 0.002 0.000 0.265 117 T C 1.069 175.695 174.700 -0.125 0.000 1.111 117 T CA 0.066 62.127 62.100 -0.066 0.000 1.118 117 T CB -0.287 68.562 68.868 -0.030 0.000 0.909 117 T HN 0.246 nan 8.240 nan 0.000 0.501 118 M N -0.205 119.280 119.600 -0.192 0.000 2.360 118 M HA -0.154 4.327 4.480 0.002 0.000 0.202 118 M C 0.309 176.480 176.300 -0.216 0.000 0.390 118 M CA 0.678 55.670 55.300 -0.513 0.000 0.470 118 M CB -2.499 29.700 32.600 -0.668 0.000 1.637 118 M HN 0.420 nan 8.290 nan 0.000 0.885 119 K N -0.044 120.385 120.400 0.048 0.000 2.435 119 K HA 0.245 4.566 4.320 0.002 0.000 0.199 119 K C 0.608 177.311 176.600 0.172 0.000 1.153 119 K CA 0.343 56.689 56.287 0.098 0.000 0.974 119 K CB 0.878 33.401 32.500 0.038 0.000 0.997 119 K HN 0.439 nan 8.250 nan 0.000 0.547 120 E N 1.577 121.909 120.200 0.221 0.000 2.183 120 E HA 0.170 4.522 4.350 0.002 0.000 0.250 120 E C -1.266 175.387 176.600 0.088 0.000 0.901 120 E CA -0.425 56.048 56.400 0.121 0.000 0.741 120 E CB 1.161 30.909 29.700 0.079 0.000 1.182 120 E HN -0.170 nan 8.360 nan 0.000 0.425 121 V N 4.463 124.350 119.914 -0.044 0.000 2.439 121 V HA -0.001 4.120 4.120 0.002 0.000 0.271 121 V C 1.492 177.493 176.094 -0.154 0.000 1.040 121 V CA 0.642 62.781 62.300 -0.269 0.000 1.002 121 V CB 0.748 32.378 31.823 -0.321 0.000 1.000 121 V HN 0.819 nan 8.190 nan 0.000 0.477 122 T N 1.430 115.899 114.554 -0.142 0.000 3.057 122 T HA 0.242 4.594 4.350 0.002 0.000 0.254 122 T C 0.434 175.082 174.700 -0.087 0.000 1.094 122 T CA 0.119 62.171 62.100 -0.080 0.000 1.088 122 T CB 0.310 69.154 68.868 -0.041 0.000 0.934 122 T HN 0.436 nan 8.240 nan 0.000 0.497 123 M N 0.700 120.220 119.600 -0.132 0.000 2.323 123 M HA 0.430 4.911 4.480 0.002 0.000 0.278 123 M C -2.483 173.709 176.300 -0.180 0.000 1.069 123 M CA -0.276 54.955 55.300 -0.114 0.000 0.950 123 M CB 2.150 34.713 32.600 -0.062 0.000 1.879 123 M HN 0.006 nan 8.290 nan 0.000 0.491 124 K N 1.951 122.232 120.400 -0.199 0.000 2.328 124 K HA 0.986 5.307 4.320 0.002 0.000 0.246 124 K C -0.237 176.129 176.600 -0.391 0.000 0.955 124 K CA -0.694 55.409 56.287 -0.307 0.000 0.817 124 K CB 2.656 35.009 32.500 -0.246 0.000 1.208 124 K HN 0.931 nan 8.250 nan 0.000 0.432 125 G N 0.788 109.153 108.800 -0.725 0.000 2.349 125 G HA2 0.334 4.295 3.960 0.002 0.000 0.294 125 G HA3 0.334 4.295 3.960 0.002 0.000 0.294 125 G C -2.093 172.213 174.900 -0.989 0.000 1.380 125 G CA -0.719 43.966 45.100 -0.691 0.000 0.811 125 G HN 0.591 nan 8.290 nan 0.000 0.519 126 H N -0.734 118.125 119.070 -0.351 0.000 2.782 126 H HA 0.698 5.254 4.556 0.002 0.000 0.347 126 H C 0.096 175.180 175.328 -0.407 0.000 1.038 126 H CA 0.180 56.015 56.048 -0.356 0.000 1.255 126 H CB 2.019 31.548 29.762 -0.388 0.000 1.623 126 H HN 0.792 nan 8.280 nan 0.000 0.525 127 A N 2.569 125.235 122.820 -0.257 0.000 2.292 127 A HA 0.509 4.830 4.320 0.002 0.000 0.319 127 A C -0.966 176.239 177.584 -0.632 0.000 1.206 127 A CA -0.615 51.204 52.037 -0.363 0.000 0.835 127 A CB 0.058 18.939 19.000 -0.198 0.000 1.164 127 A HN 0.835 nan 8.150 nan 0.000 0.505 128 H N 0.727 119.604 119.070 -0.322 0.000 2.511 128 H HA 0.645 5.202 4.556 0.002 0.000 0.328 128 H C -0.214 175.022 175.328 -0.154 0.000 1.044 128 H CA 0.003 55.854 56.048 -0.327 0.000 1.212 128 H CB 1.714 31.042 29.762 -0.723 0.000 1.428 128 H HN 0.561 nan 8.280 nan 0.000 0.483 129 S N 1.808 117.522 115.700 0.024 0.000 2.549 129 S HA 0.754 5.225 4.470 0.002 0.000 0.280 129 S C -1.020 173.635 174.600 0.091 0.000 1.109 129 S CA -0.700 57.538 58.200 0.065 0.000 0.905 129 S CB 0.958 64.204 63.200 0.076 0.000 1.081 129 S HN 0.763 nan 8.310 nan 0.000 0.477 130 A N 3.861 126.741 122.820 0.100 0.000 2.280 130 A HA 0.469 4.790 4.320 0.002 0.000 0.320 130 A C -0.122 177.514 177.584 0.085 0.000 1.366 130 A CA -0.568 51.524 52.037 0.092 0.000 0.938 130 A CB -0.218 18.843 19.000 0.102 0.000 1.157 130 A HN 0.830 nan 8.150 nan 0.000 0.536 131 N N 2.870 121.600 118.700 0.050 0.000 2.414 131 N HA 0.179 4.921 4.740 0.002 0.000 0.256 131 N C -0.952 174.454 175.510 -0.172 0.000 1.029 131 N CA -0.381 52.683 53.050 0.023 0.000 0.948 131 N CB 1.010 39.522 38.487 0.042 0.000 1.102 131 N HN 0.566 nan 8.380 nan 0.000 0.496 132 L N 5.186 126.284 121.223 -0.209 0.000 2.278 132 L HA 0.274 4.615 4.340 0.002 0.000 0.287 132 L C -0.577 176.013 176.870 -0.466 0.000 1.072 132 L CA -0.103 54.397 54.840 -0.565 0.000 0.819 132 L CB -0.141 41.492 42.059 -0.709 0.000 1.176 132 L HN 0.616 nan 8.230 nan 0.000 0.435 133 H N 4.961 123.645 119.070 -0.643 0.000 2.492 133 H HA 0.309 4.865 4.556 0.001 0.000 0.345 133 H C -0.932 173.845 175.328 -0.918 0.000 1.136 133 H CA -0.865 54.759 56.048 -0.706 0.000 1.202 133 H CB 1.629 31.106 29.762 -0.476 0.000 1.524 133 H HN 0.578 nan 8.280 nan 0.000 0.506 134 W N 3.040 123.960 121.300 -0.634 0.000 2.390 134 W HA 0.226 4.886 4.660 0.000 0.000 0.312 134 W C -1.047 175.010 176.519 -0.770 0.000 1.123 134 W CA -0.554 56.477 57.345 -0.523 0.000 1.202 134 W CB 0.758 29.985 29.460 -0.389 0.000 1.251 134 W HN 0.571 nan 8.180 nan 0.000 0.511 135 Y N 2.131 122.532 120.300 0.169 0.000 2.425 135 Y HA 0.368 4.920 4.550 0.003 0.000 0.344 135 Y C 0.293 176.436 175.900 0.405 0.000 0.969 135 Y CA -1.083 57.152 58.100 0.225 0.000 1.052 135 Y CB 1.765 40.332 38.460 0.177 0.000 1.215 135 Y HN 0.001 nan 8.280 nan 0.000 0.451 136 K N 2.329 123.035 120.400 0.509 0.000 2.397 136 K HA 0.303 4.624 4.320 0.002 0.000 0.253 136 K C -1.062 175.599 176.600 0.100 0.000 0.932 136 K CA -0.978 55.501 56.287 0.319 0.000 0.795 136 K CB 2.555 35.117 32.500 0.104 0.000 1.159 136 K HN 0.601 nan 8.250 nan 0.000 0.424 137 K N 3.837 123.989 120.400 -0.413 0.000 2.310 137 K HA 0.311 4.632 4.320 0.002 0.000 0.290 137 K C -0.550 175.823 176.600 -0.379 0.000 1.077 137 K CA -0.176 55.604 56.287 -0.845 0.000 0.922 137 K CB 0.231 31.846 32.500 -1.475 0.000 1.057 137 K HN 0.506 nan 8.250 nan 0.000 0.479 138 I N 4.355 124.778 120.570 -0.245 0.000 2.389 138 I HA 0.086 4.257 4.170 0.002 0.000 0.288 138 I C -0.451 175.588 176.117 -0.129 0.000 0.999 138 I CA -0.610 60.606 61.300 -0.140 0.000 1.129 138 I CB 1.687 39.648 38.000 -0.066 0.000 1.288 138 I HN 0.719 nan 8.210 nan 0.000 0.444 139 D N 5.529 125.859 120.400 -0.117 0.000 2.689 139 D HA -0.192 4.449 4.640 0.002 0.000 0.237 139 D C 1.140 177.370 176.300 -0.117 0.000 1.148 139 D CA 1.606 55.549 54.000 -0.095 0.000 0.656 139 D CB -0.893 39.871 40.800 -0.060 0.000 1.050 139 D HN 1.150 nan 8.370 nan 0.000 0.426 140 G N -2.132 106.562 108.800 -0.178 0.000 2.168 140 G HA2 -0.288 3.673 3.960 0.002 0.000 0.263 140 G HA3 -0.288 3.673 3.960 0.002 0.000 0.263 140 G C 0.310 175.074 174.900 -0.227 0.000 0.977 140 G CA 0.423 45.403 45.100 -0.199 0.000 0.659 140 G HN 0.673 nan 8.290 nan 0.000 0.533 141 V N -0.268 119.508 119.914 -0.231 0.000 2.540 141 V HA 0.597 4.719 4.120 0.002 0.000 0.302 141 V C 0.111 176.096 176.094 -0.182 0.000 1.035 141 V CA -1.134 61.074 62.300 -0.154 0.000 0.873 141 V CB 1.414 33.212 31.823 -0.041 0.000 0.992 141 V HN 0.306 nan 8.190 nan 0.000 0.428 142 W N 4.662 125.966 121.300 0.006 0.000 2.303 142 W HA 0.407 5.064 4.660 -0.005 0.000 0.318 142 W C 0.509 177.090 176.519 0.103 0.000 1.362 142 W CA -0.173 57.194 57.345 0.037 0.000 1.234 142 W CB 0.649 30.089 29.460 -0.034 0.000 1.248 142 W HN 0.279 nan 8.180 nan 0.000 0.546 143 K N 4.019 124.667 120.400 0.413 0.000 2.259 143 K HA 0.329 4.650 4.320 0.002 0.000 0.249 143 K C -1.034 175.824 176.600 0.431 0.000 0.942 143 K CA -1.380 55.112 56.287 0.343 0.000 0.816 143 K CB 1.780 34.394 32.500 0.190 0.000 1.155 143 K HN 0.357 nan 8.250 nan 0.000 0.428 144 F N 1.609 121.697 119.950 0.230 0.000 2.502 144 F HA 0.174 4.701 4.527 0.000 0.000 0.371 144 F C 0.609 176.354 175.800 -0.092 0.000 1.083 144 F CA 0.213 58.230 58.000 0.029 0.000 1.174 144 F CB 0.597 39.581 39.000 -0.026 0.000 1.096 144 F HN 0.645 nan 8.300 nan 0.000 0.545 145 A N 4.596 126.988 122.820 -0.714 0.000 2.508 145 A HA 0.684 5.005 4.320 0.002 0.000 0.257 145 A C 0.623 177.828 177.584 -0.632 0.000 1.226 145 A CA 0.345 52.092 52.037 -0.483 0.000 0.947 145 A CB -0.630 18.253 19.000 -0.195 0.000 1.079 145 A HN 1.415 nan 8.150 nan 0.000 0.531 146 G N -0.738 107.316 108.800 -1.243 0.000 2.359 146 G HA2 0.459 4.420 3.960 0.002 0.000 0.303 146 G HA3 0.459 4.420 3.960 0.002 0.000 0.303 146 G C -1.181 173.433 174.900 -0.476 0.000 1.293 146 G CA -0.281 44.413 45.100 -0.676 0.000 0.964 146 G HN 1.412 nan 8.290 nan 0.000 0.531 147 L N -2.935 118.346 121.223 0.097 0.000 2.582 147 L HA 0.963 5.305 4.340 0.002 0.000 0.257 147 L C -1.099 175.955 176.870 0.306 0.000 0.974 147 L CA -1.164 53.744 54.840 0.114 0.000 0.851 147 L CB 2.474 44.657 42.059 0.206 0.000 1.424 147 L HN 0.793 nan 8.230 nan 0.000 0.412 148 K N 2.690 123.159 120.400 0.115 0.000 2.646 148 K HA 0.556 4.877 4.320 0.002 0.000 0.210 148 K C -2.768 173.968 176.600 0.228 0.000 1.020 148 K CA -1.455 54.962 56.287 0.216 0.000 1.040 148 K CB 1.608 34.141 32.500 0.055 0.000 1.253 148 K HN 0.434 nan 8.250 nan 0.000 0.532 149 P HA 0.112 nan 4.420 nan 0.000 0.279 149 P C -1.154 176.315 177.300 0.281 0.000 1.239 149 P CA -0.323 62.974 63.100 0.328 0.000 0.789 149 P CB 0.862 32.792 31.700 0.384 0.000 0.933 150 D N 3.437 123.951 120.400 0.190 0.000 2.477 150 D HA 0.173 4.814 4.640 0.002 0.000 0.239 150 D C -0.403 175.973 176.300 0.126 0.000 1.102 150 D CA -0.376 53.726 54.000 0.169 0.000 0.901 150 D CB -0.052 40.834 40.800 0.144 0.000 1.026 150 D HN 0.075 nan 8.370 nan 0.000 0.515 151 I N 4.034 124.660 120.570 0.094 0.000 2.436 151 I HA 0.148 4.319 4.170 0.002 0.000 0.289 151 I C 1.505 177.670 176.117 0.080 0.000 1.083 151 I CA -0.178 61.136 61.300 0.023 0.000 1.372 151 I CB 0.985 38.915 38.000 -0.118 0.000 1.408 151 I HN 0.261 nan 8.210 nan 0.000 0.516 152 R N 6.725 127.289 120.500 0.107 0.000 2.048 152 R HA 0.159 4.500 4.340 0.002 0.000 0.224 152 R C -0.148 176.355 176.300 0.338 0.000 1.163 152 R CA 1.359 57.590 56.100 0.218 0.000 0.956 152 R CB 0.204 30.674 30.300 0.282 0.000 0.849 152 R HN 0.804 nan 8.270 nan 0.000 0.435 153 W N -2.169 119.207 121.300 0.126 0.000 3.066 153 W HA 0.687 5.349 4.660 0.003 0.000 0.330 153 W C -0.930 175.740 176.519 0.252 0.000 1.253 153 W CA -1.211 56.208 57.345 0.123 0.000 1.187 153 W CB 0.418 29.913 29.460 0.058 0.000 1.434 153 W HN 0.170 nan 8.180 nan 0.000 0.572 154 G N 0.715 109.715 108.800 0.335 0.000 2.619 154 G HA2 0.659 4.620 3.960 0.002 0.000 0.296 154 G HA3 0.659 4.620 3.960 0.002 0.000 0.296 154 G C -1.422 173.662 174.900 0.307 0.000 1.334 154 G CA -0.862 44.330 45.100 0.154 0.000 0.934 154 G HN 0.643 nan 8.290 nan 0.000 0.476 155 E N 0.000 120.331 120.200 0.218 0.000 2.725 155 E HA 0.000 4.351 4.350 0.002 0.000 0.291 155 E CA 0.000 56.544 56.400 0.240 0.000 0.976 155 E CB 0.000 29.898 29.700 0.329 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440