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 6std_1_C DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 9 G C 0.000 174.930 174.900 0.050 0.000 0.946 9 G CA 0.000 45.129 45.100 0.048 0.000 0.502 10 E N 1.090 121.316 120.200 0.042 0.000 2.277 10 E HA 0.596 4.947 4.350 0.002 0.000 0.266 10 E C 0.631 177.242 176.600 0.017 0.000 0.901 10 E CA -1.085 55.335 56.400 0.034 0.000 0.782 10 E CB 2.611 32.328 29.700 0.027 0.000 1.228 10 E HN 0.601 nan 8.360 nan 0.000 0.424 11 I N -1.279 119.276 120.570 -0.024 0.000 2.945 11 I HA 0.303 4.474 4.170 0.002 0.000 0.292 11 I C 0.538 176.627 176.117 -0.046 0.000 1.093 11 I CA -0.581 60.669 61.300 -0.083 0.000 1.336 11 I CB 0.666 38.500 38.000 -0.277 0.000 1.435 11 I HN 0.451 nan 8.210 nan 0.000 0.593 12 T N 0.602 115.142 114.554 -0.023 0.000 2.862 12 T HA 0.268 4.619 4.350 0.002 0.000 0.276 12 T C 0.540 175.262 174.700 0.037 0.000 0.974 12 T CA -0.403 61.715 62.100 0.031 0.000 0.966 12 T CB 1.183 70.088 68.868 0.062 0.000 1.072 12 T HN 0.653 nan 8.240 nan 0.000 0.538 13 F N 0.741 120.669 119.950 -0.037 0.000 2.186 13 F HA 0.010 4.538 4.527 0.001 0.000 0.299 13 F C 2.719 178.535 175.800 0.027 0.000 1.090 13 F CA 1.723 59.711 58.000 -0.020 0.000 1.307 13 F CB -0.808 38.175 39.000 -0.029 0.000 1.019 13 F HN 0.643 nan 8.300 nan 0.000 0.489 14 S N -0.034 115.620 115.700 -0.076 0.000 2.370 14 S HA -0.205 4.266 4.470 0.002 0.000 0.226 14 S C 1.875 176.385 174.600 -0.150 0.000 1.033 14 S CA 1.781 59.900 58.200 -0.135 0.000 1.011 14 S CB -0.579 62.625 63.200 0.006 0.000 0.852 14 S HN 0.472 nan 8.310 nan 0.000 0.457 15 D N -0.184 120.163 120.400 -0.090 0.000 2.104 15 D HA -0.124 4.517 4.640 0.002 0.000 0.194 15 D C 1.639 177.642 176.300 -0.495 0.000 0.994 15 D CA 1.400 55.303 54.000 -0.162 0.000 0.830 15 D CB -0.671 39.992 40.800 -0.229 0.000 0.959 15 D HN 0.597 nan 8.370 nan 0.000 0.452 16 Y N 1.688 121.613 120.300 -0.625 0.000 2.114 16 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 16 Y C 2.307 177.853 175.900 -0.590 0.000 1.165 16 Y CA 1.456 59.117 58.100 -0.731 0.000 1.148 16 Y CB -0.522 37.616 38.460 -0.538 0.000 0.972 16 Y HN -0.075 nan 8.280 nan 0.000 0.504 17 L N -0.587 120.276 121.223 -0.601 0.000 2.042 17 L HA -0.216 4.125 4.340 0.002 0.000 0.210 17 L C 2.697 179.345 176.870 -0.369 0.000 1.076 17 L CA 1.417 55.949 54.840 -0.513 0.000 0.749 17 L CB -1.205 40.583 42.059 -0.451 0.000 0.893 17 L HN 0.449 nan 8.230 nan 0.000 0.432 18 G N -0.272 108.364 108.800 -0.273 0.000 2.394 18 G HA2 -0.152 3.809 3.960 0.002 0.000 0.215 18 G HA3 -0.152 3.809 3.960 0.002 0.000 0.215 18 G C 1.633 176.426 174.900 -0.178 0.000 1.165 18 G CA 0.282 45.325 45.100 -0.095 0.000 0.784 18 G HN 0.199 nan 8.290 nan 0.000 0.535 19 L N 0.042 120.972 121.223 -0.487 0.000 2.046 19 L HA -0.046 4.295 4.340 0.002 0.000 0.208 19 L C 3.004 179.622 176.870 -0.419 0.000 1.077 19 L CA 0.696 55.140 54.840 -0.661 0.000 0.747 19 L CB -0.258 41.045 42.059 -1.259 0.000 0.896 19 L HN 0.125 nan 8.230 nan 0.000 0.432 20 M N -1.013 118.299 119.600 -0.480 0.000 2.229 20 M HA -0.130 4.351 4.480 0.002 0.000 0.264 20 M C 2.340 178.577 176.300 -0.106 0.000 1.063 20 M CA 1.649 56.774 55.300 -0.292 0.000 1.114 20 M CB -1.335 30.954 32.600 -0.518 0.000 1.387 20 M HN 0.185 nan 8.290 nan 0.000 0.420 21 T N -0.145 114.335 114.554 -0.123 0.000 2.777 21 T HA -0.154 4.197 4.350 0.002 0.000 0.266 21 T C 2.009 176.766 174.700 0.093 0.000 1.040 21 T CA 1.517 63.608 62.100 -0.014 0.000 1.141 21 T CB -0.447 68.400 68.868 -0.035 0.000 0.868 21 T HN 0.547 nan 8.240 nan 0.000 0.444 22 C N 0.756 120.104 119.300 0.081 0.000 2.436 22 C HA 0.013 4.474 4.460 0.002 0.000 0.277 22 C C 2.755 177.898 174.990 0.255 0.000 1.241 22 C CA 0.758 59.890 59.018 0.190 0.000 1.721 22 C CB -1.244 26.633 27.740 0.229 0.000 2.043 22 C HN 0.366 nan 8.230 nan 0.000 0.472 23 V N -0.221 119.823 119.914 0.216 0.000 2.515 23 V HA -0.119 4.002 4.120 0.002 0.000 0.250 23 V C 2.050 178.283 176.094 0.231 0.000 1.058 23 V CA 2.326 64.775 62.300 0.249 0.000 1.064 23 V CB -0.926 30.965 31.823 0.113 0.000 0.675 23 V HN 0.761 nan 8.190 nan 0.000 0.461 24 Y N 1.016 121.351 120.300 0.059 0.000 2.163 24 Y HA -0.160 4.391 4.550 0.001 0.000 0.288 24 Y C 2.540 178.453 175.900 0.021 0.000 1.136 24 Y CA 2.223 60.334 58.100 0.018 0.000 1.147 24 Y CB -0.096 38.350 38.460 -0.023 0.000 0.987 24 Y HN 0.280 nan 8.280 nan 0.000 0.509 25 E N -0.416 119.906 120.200 0.203 0.000 2.110 25 E HA -0.259 4.092 4.350 0.002 0.000 0.193 25 E C 1.869 178.462 176.600 -0.013 0.000 0.988 25 E CA 1.387 57.847 56.400 0.100 0.000 0.804 25 E CB -0.962 28.831 29.700 0.156 0.000 0.745 25 E HN 0.765 nan 8.360 nan 0.000 0.458 26 W N 1.801 122.994 121.300 -0.179 0.000 2.353 26 W HA -0.212 4.449 4.660 0.002 0.000 0.319 26 W C 2.431 178.617 176.519 -0.555 0.000 1.207 26 W CA 2.640 59.759 57.345 -0.376 0.000 1.291 26 W CB -0.579 28.569 29.460 -0.521 0.000 1.159 26 W HN 0.028 nan 8.180 nan 0.000 0.478 27 A N -0.045 122.434 122.820 -0.568 0.000 1.883 27 A HA -0.261 4.060 4.320 0.002 0.000 0.217 27 A C 1.725 178.945 177.584 -0.606 0.000 1.186 27 A CA 2.356 53.885 52.037 -0.846 0.000 0.624 27 A CB -1.315 17.492 19.000 -0.322 0.000 0.822 27 A HN 0.422 nan 8.150 nan 0.000 0.444 28 D N -0.689 119.396 120.400 -0.524 0.000 2.224 28 D HA -0.096 4.545 4.640 0.002 0.000 0.205 28 D C 2.320 178.444 176.300 -0.293 0.000 0.965 28 D CA 1.409 55.157 54.000 -0.420 0.000 0.852 28 D CB 0.044 40.511 40.800 -0.555 0.000 0.947 28 D HN 0.521 nan 8.370 nan 0.000 0.494 29 S N -0.939 114.594 115.700 -0.279 0.000 2.387 29 S HA -0.181 4.290 4.470 0.002 0.000 0.226 29 S C 1.928 176.379 174.600 -0.248 0.000 1.026 29 S CA 0.485 58.548 58.200 -0.229 0.000 0.972 29 S CB -0.706 62.429 63.200 -0.109 0.000 0.814 29 S HN 0.199 nan 8.310 nan 0.000 0.477 30 Y N 2.830 122.848 120.300 -0.469 0.000 2.145 30 Y HA -0.036 4.515 4.550 0.001 0.000 0.286 30 Y C 2.332 178.062 175.900 -0.283 0.000 1.145 30 Y CA 0.796 58.653 58.100 -0.405 0.000 1.148 30 Y CB -0.931 37.024 38.460 -0.841 0.000 0.981 30 Y HN 0.295 nan 8.280 nan 0.000 0.507 31 D N -1.038 119.313 120.400 -0.082 0.000 2.144 31 D HA -0.107 4.534 4.640 0.002 0.000 0.200 31 D C 2.116 178.343 176.300 -0.122 0.000 0.978 31 D CA 1.626 55.597 54.000 -0.048 0.000 0.833 31 D CB -0.415 40.358 40.800 -0.046 0.000 0.961 31 D HN 0.384 nan 8.370 nan 0.000 0.470 32 S N -0.140 115.436 115.700 -0.205 0.000 2.593 32 S HA 0.041 4.512 4.470 0.002 0.000 0.217 32 S C 0.690 175.064 174.600 -0.378 0.000 0.966 32 S CA -0.214 57.846 58.200 -0.233 0.000 0.914 32 S CB -0.092 62.985 63.200 -0.206 0.000 0.776 32 S HN 0.143 nan 8.310 nan 0.000 0.523 33 K N 1.074 121.132 120.400 -0.571 0.000 3.096 33 K HA -0.155 4.166 4.320 0.002 0.000 0.266 33 K C -0.953 174.754 176.600 -1.488 0.000 1.043 33 K CA 0.839 56.462 56.287 -1.108 0.000 0.758 33 K CB -1.659 30.585 32.500 -0.428 0.000 1.260 33 K HN 0.436 nan 8.250 nan 0.000 0.481 34 D N -0.100 119.615 120.400 -1.141 0.000 2.485 34 D HA 0.142 4.783 4.640 0.002 0.000 0.221 34 D C 0.578 176.525 176.300 -0.588 0.000 1.112 34 D CA -0.568 53.002 54.000 -0.716 0.000 0.911 34 D CB 0.075 40.660 40.800 -0.359 0.000 1.019 34 D HN 0.239 nan 8.370 nan 0.000 0.516 35 W N 1.750 123.022 121.300 -0.047 0.000 2.402 35 W HA -0.065 4.596 4.660 0.003 0.000 0.286 35 W C 1.659 178.171 176.519 -0.012 0.000 1.221 35 W CA -0.322 56.995 57.345 -0.046 0.000 1.257 35 W CB 0.259 29.680 29.460 -0.064 0.000 1.120 35 W HN 0.257 nan 8.180 nan 0.000 0.551 36 D N 0.099 120.571 120.400 0.120 0.000 2.144 36 D HA -0.132 4.508 4.640 0.002 0.000 0.200 36 D C 2.025 178.368 176.300 0.072 0.000 0.978 36 D CA 1.084 55.138 54.000 0.090 0.000 0.833 36 D CB -0.397 40.432 40.800 0.047 0.000 0.961 36 D HN 0.134 nan 8.370 nan 0.000 0.470 37 R N 0.113 120.630 120.500 0.027 0.000 2.081 37 R HA -0.113 4.228 4.340 0.002 0.000 0.235 37 R C 2.216 178.563 176.300 0.078 0.000 1.131 37 R CA 0.717 56.832 56.100 0.026 0.000 0.960 37 R CB -0.290 29.989 30.300 -0.035 0.000 0.856 37 R HN 0.105 nan 8.270 nan 0.000 0.436 38 L N 1.107 122.401 121.223 0.118 0.000 2.046 38 L HA -0.116 4.225 4.340 0.002 0.000 0.208 38 L C 2.088 179.090 176.870 0.221 0.000 1.077 38 L CA 1.713 56.675 54.840 0.204 0.000 0.747 38 L CB -0.357 41.901 42.059 0.332 0.000 0.896 38 L HN 0.061 nan 8.230 nan 0.000 0.432 39 R N -0.190 120.428 120.500 0.196 0.000 2.117 39 R HA -0.191 4.150 4.340 0.002 0.000 0.243 39 R C 2.125 178.513 176.300 0.147 0.000 1.143 39 R CA 1.907 58.109 56.100 0.171 0.000 0.968 39 R CB -0.359 30.022 30.300 0.135 0.000 0.863 39 R HN 0.407 nan 8.270 nan 0.000 0.444 40 K N 0.279 120.754 120.400 0.125 0.000 2.362 40 K HA -0.057 4.264 4.320 0.002 0.000 0.200 40 K C 1.585 178.262 176.600 0.129 0.000 1.046 40 K CA 1.192 57.543 56.287 0.107 0.000 0.952 40 K CB 0.308 32.858 32.500 0.082 0.000 0.753 40 K HN 0.215 nan 8.250 nan 0.000 0.466 41 V N -1.336 118.680 119.914 0.170 0.000 3.528 41 V HA 0.265 4.386 4.120 0.002 0.000 0.294 41 V C 0.418 176.676 176.094 0.272 0.000 1.404 41 V CA -0.661 61.764 62.300 0.208 0.000 1.065 41 V CB -0.688 31.267 31.823 0.219 0.000 0.904 41 V HN 0.146 nan 8.190 nan 0.000 0.435 42 I N -0.737 119.990 120.570 0.261 0.000 2.577 42 I HA 0.942 5.113 4.170 0.002 0.000 0.305 42 I C 0.522 176.739 176.117 0.166 0.000 0.986 42 I CA -0.697 60.774 61.300 0.286 0.000 1.189 42 I CB 1.598 39.807 38.000 0.349 0.000 1.355 42 I HN 0.055 nan 8.210 nan 0.000 0.476 43 A N 4.820 127.702 122.820 0.103 0.000 2.327 43 A HA 0.483 4.804 4.320 0.002 0.000 0.255 43 A C -1.726 175.870 177.584 0.019 0.000 1.099 43 A CA -1.198 50.860 52.037 0.034 0.000 0.801 43 A CB -0.510 18.473 19.000 -0.028 0.000 1.062 43 A HN 0.749 nan 8.150 nan 0.000 0.496 44 P HA 0.001 nan 4.420 nan 0.000 0.219 44 P C 0.347 177.638 177.300 -0.016 0.000 1.150 44 P CA 1.811 64.913 63.100 0.003 0.000 0.814 44 P CB 0.060 31.757 31.700 -0.005 0.000 0.787 45 T N -2.980 111.543 114.554 -0.051 0.000 2.893 45 T HA 0.692 5.043 4.350 0.002 0.000 0.293 45 T C -0.931 173.679 174.700 -0.151 0.000 1.027 45 T CA -0.839 61.213 62.100 -0.080 0.000 0.988 45 T CB 1.393 70.217 68.868 -0.074 0.000 1.043 45 T HN -0.300 nan 8.240 nan 0.000 0.461 46 L N 1.240 122.345 121.223 -0.198 0.000 2.388 46 L HA 0.653 4.994 4.340 0.002 0.000 0.264 46 L C 0.054 176.750 176.870 -0.291 0.000 0.998 46 L CA -1.005 53.643 54.840 -0.319 0.000 0.817 46 L CB 2.214 43.974 42.059 -0.500 0.000 1.338 46 L HN 0.749 nan 8.230 nan 0.000 0.414 47 R N 2.676 122.967 120.500 -0.349 0.000 2.198 47 R HA 0.540 4.880 4.340 0.002 0.000 0.339 47 R C -1.270 174.934 176.300 -0.160 0.000 1.020 47 R CA -0.498 55.417 56.100 -0.308 0.000 0.864 47 R CB 0.482 30.387 30.300 -0.659 0.000 1.105 47 R HN 0.469 nan 8.270 nan 0.000 0.463 48 I N 4.507 125.030 120.570 -0.078 0.000 2.347 48 I HA 0.136 4.307 4.170 0.002 0.000 0.283 48 I C -0.335 175.836 176.117 0.090 0.000 1.058 48 I CA -0.644 60.582 61.300 -0.124 0.000 1.202 48 I CB 0.965 38.733 38.000 -0.385 0.000 1.386 48 I HN 0.566 nan 8.210 nan 0.000 0.475 49 D N 6.284 126.793 120.400 0.182 0.000 2.500 49 D HA 0.114 4.755 4.640 0.002 0.000 0.219 49 D C -0.190 176.389 176.300 0.466 0.000 1.137 49 D CA -0.218 53.968 54.000 0.310 0.000 0.946 49 D CB 0.341 41.360 40.800 0.364 0.000 1.022 49 D HN 0.204 nan 8.370 nan 0.000 0.518 50 Y N 2.244 122.786 120.300 0.404 0.000 2.746 50 Y HA 0.257 4.808 4.550 0.001 0.000 0.312 50 Y C 1.863 177.970 175.900 0.345 0.000 1.117 50 Y CA -0.523 57.842 58.100 0.442 0.000 1.324 50 Y CB -0.068 38.763 38.460 0.618 0.000 1.173 50 Y HN 0.305 nan 8.280 nan 0.000 0.529 51 R N -0.220 120.519 120.500 0.399 0.000 2.091 51 R HA -0.153 4.188 4.340 0.002 0.000 0.238 51 R C 2.252 178.696 176.300 0.241 0.000 1.136 51 R CA 1.872 58.127 56.100 0.258 0.000 0.959 51 R CB -0.042 30.372 30.300 0.191 0.000 0.856 51 R HN 0.341 nan 8.270 nan 0.000 0.437 52 S N -0.372 115.494 115.700 0.276 0.000 2.425 52 S HA -0.066 4.405 4.470 0.002 0.000 0.225 52 S C 1.733 176.507 174.600 0.289 0.000 1.024 52 S CA 0.316 58.662 58.200 0.243 0.000 0.951 52 S CB -0.272 63.065 63.200 0.228 0.000 0.796 52 S HN 0.253 nan 8.310 nan 0.000 0.498 53 F N 3.106 123.151 119.950 0.158 0.000 2.118 53 F HA 0.258 4.786 4.527 0.002 0.000 0.293 53 F C 1.114 176.967 175.800 0.089 0.000 1.102 53 F CA 0.744 58.795 58.000 0.086 0.000 1.247 53 F CB -0.041 38.902 39.000 -0.096 0.000 1.017 53 F HN 0.298 nan 8.300 nan 0.000 0.475 54 L N -3.252 118.035 121.223 0.108 0.000 3.510 54 L HA 0.450 4.791 4.340 0.002 0.000 0.324 54 L C -0.707 176.225 176.870 0.104 0.000 1.307 54 L CA -0.722 54.120 54.840 0.004 0.000 1.011 54 L CB -0.256 41.782 42.059 -0.036 0.000 1.422 54 L HN -0.071 nan 8.230 nan 0.000 0.617 55 D N 0.244 120.725 120.400 0.134 0.000 2.800 55 D HA -0.202 4.438 4.640 0.002 0.000 0.232 55 D C -0.056 176.278 176.300 0.056 0.000 1.137 55 D CA 1.072 55.127 54.000 0.092 0.000 0.718 55 D CB -0.681 40.145 40.800 0.043 0.000 1.084 55 D HN 0.684 nan 8.370 nan 0.000 0.432 56 K N -0.389 120.071 120.400 0.101 0.000 2.502 56 K HA 0.643 4.964 4.320 0.002 0.000 0.257 56 K C -0.987 175.622 176.600 0.015 0.000 0.938 56 K CA -0.955 55.280 56.287 -0.086 0.000 0.819 56 K CB 2.587 34.856 32.500 -0.385 0.000 1.333 56 K HN -0.022 nan 8.250 nan 0.000 0.434 57 L N 1.595 122.751 121.223 -0.111 0.000 2.381 57 L HA 0.535 4.876 4.340 0.002 0.000 0.274 57 L C -1.794 175.056 176.870 -0.033 0.000 0.988 57 L CA -0.190 54.680 54.840 0.051 0.000 0.824 57 L CB 1.076 43.166 42.059 0.052 0.000 1.263 57 L HN 0.612 nan 8.230 nan 0.000 0.410 58 W N 5.590 126.878 121.300 -0.021 0.000 2.329 58 W HA 0.354 5.015 4.660 0.002 0.000 0.312 58 W C 0.542 177.007 176.519 -0.091 0.000 1.054 58 W CA -0.412 56.909 57.345 -0.041 0.000 1.245 58 W CB 1.860 31.294 29.460 -0.044 0.000 1.255 58 W HN 0.764 nan 8.180 nan 0.000 0.436 59 E N 2.601 122.858 120.200 0.095 0.000 2.158 59 E HA 0.027 4.378 4.350 0.002 0.000 0.191 59 E C 0.877 177.442 176.600 -0.058 0.000 0.982 59 E CA 0.559 56.945 56.400 -0.024 0.000 0.823 59 E CB 0.391 30.065 29.700 -0.044 0.000 0.766 59 E HN 0.291 nan 8.360 nan 0.000 0.468 60 A N 1.269 124.092 122.820 0.006 0.000 3.422 60 A HA 0.268 4.589 4.320 0.002 0.000 0.271 60 A C -0.562 177.031 177.584 0.014 0.000 1.104 60 A CA -0.472 51.548 52.037 -0.028 0.000 0.899 60 A CB 0.020 18.999 19.000 -0.035 0.000 1.309 60 A HN 0.109 nan 8.150 nan 0.000 0.580 61 M N 2.175 121.773 119.600 -0.002 0.000 2.188 61 M HA 0.332 4.813 4.480 0.002 0.000 0.354 61 M C -2.589 173.696 176.300 -0.026 0.000 1.342 61 M CA -1.565 53.730 55.300 -0.008 0.000 1.117 61 M CB 0.773 33.284 32.600 -0.148 0.000 1.670 61 M HN 0.156 nan 8.290 nan 0.000 0.466 62 P HA 0.037 nan 4.420 nan 0.000 0.266 62 P C -0.251 177.074 177.300 0.042 0.000 1.195 62 P CA 0.144 63.255 63.100 0.018 0.000 0.768 62 P CB 0.687 32.404 31.700 0.029 0.000 0.838 63 A N 3.725 126.576 122.820 0.052 0.000 1.903 63 A HA -0.268 4.053 4.320 0.002 0.000 0.219 63 A C 1.966 179.625 177.584 0.126 0.000 1.191 63 A CA 1.714 53.819 52.037 0.113 0.000 0.638 63 A CB -1.048 18.012 19.000 0.100 0.000 0.823 63 A HN 0.508 nan 8.150 nan 0.000 0.451 64 E N -0.342 119.899 120.200 0.069 0.000 2.150 64 E HA -0.136 4.215 4.350 0.002 0.000 0.193 64 E C 1.985 178.588 176.600 0.004 0.000 0.985 64 E CA 0.972 57.394 56.400 0.037 0.000 0.814 64 E CB -0.228 29.487 29.700 0.026 0.000 0.752 64 E HN 0.618 nan 8.360 nan 0.000 0.466 65 E N -0.063 120.148 120.200 0.019 0.000 2.107 65 E HA -0.117 4.234 4.350 0.002 0.000 0.191 65 E C 1.888 178.450 176.600 -0.064 0.000 0.982 65 E CA 0.271 56.664 56.400 -0.012 0.000 0.809 65 E CB -0.433 29.276 29.700 0.015 0.000 0.756 65 E HN 0.224 nan 8.360 nan 0.000 0.459 66 F N 1.645 121.490 119.950 -0.174 0.000 2.102 66 F HA -0.198 4.330 4.527 0.002 0.000 0.298 66 F C 2.197 177.855 175.800 -0.238 0.000 1.105 66 F CA 0.989 58.856 58.000 -0.222 0.000 1.239 66 F CB -0.452 38.481 39.000 -0.112 0.000 0.991 66 F HN -0.213 nan 8.300 nan 0.000 0.474 67 V N 0.468 120.231 119.914 -0.251 0.000 2.407 67 V HA -0.238 3.883 4.120 0.002 0.000 0.248 67 V C 2.762 178.537 176.094 -0.532 0.000 1.055 67 V CA 1.895 63.954 62.300 -0.401 0.000 1.049 67 V CB -1.696 30.050 31.823 -0.128 0.000 0.662 67 V HN 0.553 nan 8.190 nan 0.000 0.455 68 G N -0.935 107.659 108.800 -0.344 0.000 2.422 68 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 68 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 68 G C 1.617 176.288 174.900 -0.382 0.000 1.146 68 G CA 1.164 46.085 45.100 -0.298 0.000 0.769 68 G HN 0.470 nan 8.290 nan 0.000 0.547 69 M N 1.024 120.315 119.600 -0.515 0.000 2.098 69 M HA -0.052 4.429 4.480 0.002 0.000 0.262 69 M C 2.706 178.478 176.300 -0.880 0.000 1.072 69 M CA 1.975 56.783 55.300 -0.821 0.000 1.133 69 M CB -0.139 31.897 32.600 -0.940 0.000 1.344 69 M HN 0.160 nan 8.290 nan 0.000 0.414 70 V N -1.101 118.238 119.914 -0.958 0.000 2.490 70 V HA -0.134 3.987 4.120 0.002 0.000 0.250 70 V C 2.038 177.527 176.094 -1.008 0.000 1.061 70 V CA 2.072 63.773 62.300 -0.999 0.000 1.064 70 V CB -1.741 29.336 31.823 -1.243 0.000 0.670 70 V HN 0.711 nan 8.190 nan 0.000 0.461 71 S N 0.158 115.147 115.700 -1.186 0.000 2.603 71 S HA 0.101 4.572 4.470 0.002 0.000 0.220 71 S C 1.225 175.501 174.600 -0.541 0.000 0.967 71 S CA 0.510 57.933 58.200 -1.295 0.000 0.920 71 S CB -0.640 61.480 63.200 -1.800 0.000 0.773 71 S HN 0.802 nan 8.310 nan 0.000 0.529 72 S N 1.569 117.045 115.700 -0.374 0.000 2.563 72 S HA 0.108 4.579 4.470 0.002 0.000 0.284 72 S C 1.279 175.871 174.600 -0.014 0.000 1.331 72 S CA -0.445 57.697 58.200 -0.097 0.000 1.047 72 S CB 0.400 63.662 63.200 0.103 0.000 0.859 72 S HN 0.340 nan 8.310 nan 0.000 0.514 73 K N 2.975 123.398 120.400 0.038 0.000 2.280 73 K HA -0.081 4.240 4.320 0.002 0.000 0.202 73 K C 1.716 178.379 176.600 0.104 0.000 1.047 73 K CA 1.415 57.741 56.287 0.064 0.000 0.942 73 K CB -0.239 32.293 32.500 0.052 0.000 0.739 73 K HN 0.724 nan 8.250 nan 0.000 0.457 74 Q N 0.289 120.172 119.800 0.139 0.000 2.403 74 Q HA 0.049 4.390 4.340 0.002 0.000 0.203 74 Q C 1.116 177.273 176.000 0.263 0.000 0.932 74 Q CA 0.239 56.157 55.803 0.192 0.000 0.945 74 Q CB 0.484 29.339 28.738 0.195 0.000 1.045 74 Q HN 0.023 nan 8.270 nan 0.000 0.511 75 V N -0.643 119.378 119.914 0.179 0.000 6.561 75 V HA 0.058 4.179 4.120 0.002 0.000 0.157 75 V C 1.362 177.589 176.094 0.222 0.000 1.389 75 V CA -0.409 61.970 62.300 0.132 0.000 1.058 75 V CB -0.195 31.492 31.823 -0.228 0.000 2.168 75 V HN 0.077 nan 8.190 nan 0.000 0.310 76 L N 0.886 122.133 121.223 0.041 0.000 2.492 76 L HA 0.181 4.522 4.340 0.002 0.000 0.223 76 L C 2.186 179.186 176.870 0.217 0.000 1.132 76 L CA 1.091 56.029 54.840 0.163 0.000 0.850 76 L CB -0.677 41.463 42.059 0.135 0.000 0.966 76 L HN 0.751 nan 8.230 nan 0.000 0.454 77 G N -0.872 107.988 108.800 0.100 0.000 2.776 77 G HA2 -0.172 3.789 3.960 0.002 0.000 0.209 77 G HA3 -0.172 3.789 3.960 0.002 0.000 0.209 77 G C 0.357 175.343 174.900 0.143 0.000 1.145 77 G CA -0.083 45.108 45.100 0.152 0.000 0.791 77 G HN 0.189 nan 8.290 nan 0.000 0.530 78 D N 0.760 121.243 120.400 0.138 0.000 2.325 78 D HA 0.149 4.790 4.640 0.002 0.000 0.251 78 D C -0.950 175.414 176.300 0.107 0.000 1.196 78 D CA -2.303 51.766 54.000 0.115 0.000 0.866 78 D CB 1.982 42.856 40.800 0.123 0.000 1.101 78 D HN 0.064 nan 8.370 nan 0.000 0.476 79 P HA -0.085 nan 4.420 nan 0.000 0.230 79 P C 0.831 178.148 177.300 0.028 0.000 1.158 79 P CA 0.812 63.938 63.100 0.043 0.000 0.769 79 P CB 0.044 31.758 31.700 0.023 0.000 0.807 80 T N -3.581 111.012 114.554 0.066 0.000 3.122 80 T HA 0.231 4.582 4.350 0.002 0.000 0.250 80 T C 0.411 175.235 174.700 0.208 0.000 1.067 80 T CA -0.401 61.763 62.100 0.107 0.000 0.966 80 T CB -0.477 68.461 68.868 0.117 0.000 1.002 80 T HN -0.081 nan 8.240 nan 0.000 0.542 81 L N 1.933 123.254 121.223 0.163 0.000 2.307 81 L HA 0.700 5.041 4.340 0.002 0.000 0.284 81 L C -0.820 176.157 176.870 0.178 0.000 1.023 81 L CA -0.789 54.161 54.840 0.184 0.000 0.810 81 L CB 1.344 43.504 42.059 0.169 0.000 1.231 81 L HN -0.072 nan 8.230 nan 0.000 0.423 82 R N 2.740 123.360 120.500 0.201 0.000 2.670 82 R HA 0.790 5.131 4.340 0.002 0.000 0.289 82 R C -0.755 175.580 176.300 0.059 0.000 0.965 82 R CA -0.379 55.803 56.100 0.136 0.000 0.899 82 R CB 1.956 32.373 30.300 0.194 0.000 1.173 82 R HN 0.882 nan 8.270 nan 0.000 0.456 83 T N -1.636 112.915 114.554 -0.004 0.000 2.816 83 T HA 0.446 4.796 4.350 0.002 0.000 0.299 83 T C -0.954 173.664 174.700 -0.138 0.000 1.230 83 T CA -0.883 61.120 62.100 -0.161 0.000 1.007 83 T CB 2.493 71.295 68.868 -0.109 0.000 1.289 83 T HN 0.400 nan 8.240 nan 0.000 0.508 84 Q N 0.585 120.224 119.800 -0.268 0.000 2.350 84 Q HA 0.284 4.625 4.340 0.002 0.000 0.255 84 Q C -1.637 174.237 176.000 -0.210 0.000 0.951 84 Q CA -0.535 55.181 55.803 -0.144 0.000 0.751 84 Q CB 0.908 29.565 28.738 -0.136 0.000 1.296 84 Q HN 0.881 nan 8.270 nan 0.000 0.453 85 H N 3.301 122.309 119.070 -0.104 0.000 2.923 85 H HA 0.181 4.738 4.556 0.001 0.000 0.251 85 H C -1.067 174.260 175.328 -0.001 0.000 1.741 85 H CA 0.009 56.001 56.048 -0.094 0.000 1.387 85 H CB -0.258 29.334 29.762 -0.284 0.000 1.740 85 H HN 0.372 nan 8.280 nan 0.000 0.544 86 F N 2.426 122.322 119.950 -0.090 0.000 2.471 86 F HA 0.211 4.739 4.527 0.001 0.000 0.365 86 F C -0.020 175.775 175.800 -0.009 0.000 1.095 86 F CA -0.773 57.194 58.000 -0.055 0.000 1.174 86 F CB 0.100 39.053 39.000 -0.079 0.000 1.105 86 F HN 0.296 nan 8.300 nan 0.000 0.535 87 I N 6.249 126.641 120.570 -0.297 0.000 2.325 87 I HA 0.334 4.505 4.170 0.002 0.000 0.291 87 I C 0.847 176.802 176.117 -0.270 0.000 1.019 87 I CA 0.063 61.242 61.300 -0.202 0.000 1.302 87 I CB 0.702 38.599 38.000 -0.170 0.000 1.401 87 I HN 0.715 nan 8.210 nan 0.000 0.485 88 G N 3.949 112.697 108.800 -0.086 0.000 3.075 88 G HA2 0.484 4.445 3.960 0.002 0.000 0.156 88 G HA3 0.484 4.445 3.960 0.002 0.000 0.156 88 G C 0.255 175.150 174.900 -0.009 0.000 1.403 88 G CA -0.517 44.564 45.100 -0.032 0.000 1.033 88 G HN 0.708 nan 8.290 nan 0.000 0.589 89 G N -0.677 108.130 108.800 0.011 0.000 2.353 89 G HA2 0.426 4.387 3.960 0.002 0.000 0.239 89 G HA3 0.426 4.387 3.960 0.002 0.000 0.239 89 G C -0.422 174.451 174.900 -0.045 0.000 1.295 89 G CA 0.480 45.579 45.100 -0.003 0.000 0.884 89 G HN 0.495 nan 8.290 nan 0.000 0.537 90 T N 1.666 116.171 114.554 -0.082 0.000 2.912 90 T HA 0.640 4.991 4.350 0.002 0.000 0.299 90 T C -0.003 174.469 174.700 -0.380 0.000 1.052 90 T CA -0.693 61.238 62.100 -0.281 0.000 0.996 90 T CB 1.785 70.474 68.868 -0.300 0.000 1.070 90 T HN 0.893 nan 8.240 nan 0.000 0.465 91 R N 0.868 121.052 120.500 -0.528 0.000 2.807 91 R HA 0.770 5.111 4.340 0.002 0.000 0.276 91 R C -1.851 174.130 176.300 -0.533 0.000 0.979 91 R CA -1.053 54.824 56.100 -0.371 0.000 0.928 91 R CB 1.667 31.884 30.300 -0.138 0.000 1.191 91 R HN 0.537 nan 8.270 nan 0.000 0.471 92 W N 0.461 121.775 121.300 0.023 0.000 2.781 92 W HA 0.475 5.135 4.660 0.001 0.000 0.345 92 W C -0.606 175.934 176.519 0.035 0.000 1.085 92 W CA -0.665 56.677 57.345 -0.005 0.000 1.198 92 W CB 2.100 31.533 29.460 -0.044 0.000 1.423 92 W HN 0.472 nan 8.180 nan 0.000 0.532 93 E N 1.793 122.156 120.200 0.272 0.000 2.283 93 E HA 0.161 4.512 4.350 0.002 0.000 0.258 93 E C -1.027 175.664 176.600 0.152 0.000 0.893 93 E CA -1.069 55.448 56.400 0.195 0.000 0.798 93 E CB 1.987 31.815 29.700 0.214 0.000 1.242 93 E HN 0.258 nan 8.360 nan 0.000 0.414 94 K N 2.846 123.318 120.400 0.120 0.000 2.312 94 K HA 0.191 4.512 4.320 0.002 0.000 0.287 94 K C 0.428 177.097 176.600 0.116 0.000 1.062 94 K CA -0.162 56.186 56.287 0.101 0.000 0.934 94 K CB 0.924 33.470 32.500 0.077 0.000 1.027 94 K HN 0.276 nan 8.250 nan 0.000 0.478 95 V N 2.336 122.332 119.914 0.136 0.000 2.500 95 V HA -0.039 4.082 4.120 0.002 0.000 0.243 95 V C 0.528 176.690 176.094 0.114 0.000 1.039 95 V CA 1.313 63.690 62.300 0.128 0.000 1.053 95 V CB 0.204 32.115 31.823 0.147 0.000 0.695 95 V HN 0.969 nan 8.190 nan 0.000 0.463 96 S N -2.153 113.629 115.700 0.136 0.000 2.672 96 S HA 0.321 4.792 4.470 0.002 0.000 0.271 96 S C 0.190 174.886 174.600 0.161 0.000 1.171 96 S CA -0.592 57.679 58.200 0.119 0.000 0.817 96 S CB 1.411 64.667 63.200 0.093 0.000 1.150 96 S HN 0.025 nan 8.310 nan 0.000 0.478 97 E N 1.164 121.438 120.200 0.124 0.000 2.333 97 E HA -0.068 4.283 4.350 0.002 0.000 0.198 97 E C 0.504 177.198 176.600 0.156 0.000 1.007 97 E CA 1.459 57.942 56.400 0.139 0.000 0.845 97 E CB -0.279 29.464 29.700 0.073 0.000 0.766 97 E HN 0.783 nan 8.360 nan 0.000 0.507 98 D N -0.602 119.873 120.400 0.126 0.000 2.513 98 D HA 0.029 4.670 4.640 0.002 0.000 0.222 98 D C -0.002 176.428 176.300 0.216 0.000 1.210 98 D CA -0.154 53.852 54.000 0.010 0.000 0.825 98 D CB 0.111 40.856 40.800 -0.091 0.000 1.037 98 D HN 0.051 nan 8.370 nan 0.000 0.506 99 E N 0.461 120.894 120.200 0.389 0.000 2.263 99 E HA 0.505 4.856 4.350 0.002 0.000 0.268 99 E C -1.821 174.991 176.600 0.354 0.000 0.884 99 E CA -0.767 55.869 56.400 0.395 0.000 0.766 99 E CB 2.380 32.208 29.700 0.213 0.000 1.196 99 E HN -0.119 nan 8.360 nan 0.000 0.416 100 V N 5.184 125.295 119.914 0.328 0.000 2.925 100 V HA 0.504 4.624 4.120 0.002 0.000 0.311 100 V C -0.410 175.836 176.094 0.254 0.000 1.104 100 V CA -0.726 61.669 62.300 0.159 0.000 0.954 100 V CB 2.064 33.766 31.823 -0.201 0.000 1.022 100 V HN 0.693 nan 8.190 nan 0.000 0.427 101 I N 2.405 123.070 120.570 0.158 0.000 2.404 101 I HA 0.685 4.856 4.170 0.002 0.000 0.293 101 I C 0.532 176.600 176.117 -0.082 0.000 0.992 101 I CA -0.325 60.942 61.300 -0.055 0.000 1.149 101 I CB 2.003 39.845 38.000 -0.262 0.000 1.315 101 I HN 0.753 nan 8.210 nan 0.000 0.446 102 G N 5.214 113.893 108.800 -0.202 0.000 2.416 102 G HA2 0.569 4.530 3.960 0.002 0.000 0.324 102 G HA3 0.569 4.530 3.960 0.002 0.000 0.324 102 G C -1.564 172.657 174.900 -1.132 0.000 1.194 102 G CA -0.257 44.450 45.100 -0.654 0.000 0.922 102 G HN 0.382 nan 8.290 nan 0.000 0.467 103 Y N 2.363 122.104 120.300 -0.932 0.000 2.342 103 Y HA 0.380 4.931 4.550 0.001 0.000 0.338 103 Y C 0.460 175.863 175.900 -0.829 0.000 0.965 103 Y CA -0.603 57.085 58.100 -0.687 0.000 1.159 103 Y CB 1.227 39.443 38.460 -0.408 0.000 1.157 103 Y HN 0.418 nan 8.280 nan 0.000 0.486 104 H N 2.788 121.685 119.070 -0.288 0.000 2.529 104 H HA 0.294 4.851 4.556 0.002 0.000 0.348 104 H C -0.784 174.451 175.328 -0.155 0.000 1.079 104 H CA -0.964 54.916 56.048 -0.281 0.000 1.198 104 H CB 1.659 31.178 29.762 -0.405 0.000 1.521 104 H HN 0.658 nan 8.280 nan 0.000 0.514 105 Q N 1.953 121.765 119.800 0.020 0.000 2.314 105 Q HA 0.338 4.679 4.340 0.002 0.000 0.258 105 Q C -0.692 175.335 176.000 0.045 0.000 0.954 105 Q CA -0.519 55.302 55.803 0.030 0.000 0.890 105 Q CB 1.307 30.067 28.738 0.036 0.000 1.210 105 Q HN 0.226 nan 8.270 nan 0.000 0.410 106 L N 2.134 123.385 121.223 0.047 0.000 2.401 106 L HA 0.477 4.818 4.340 0.002 0.000 0.266 106 L C -0.810 176.063 176.870 0.006 0.000 0.991 106 L CA -0.261 54.611 54.840 0.054 0.000 0.818 106 L CB 2.024 44.134 42.059 0.085 0.000 1.321 106 L HN 0.490 nan 8.230 nan 0.000 0.413 107 R N 3.133 123.640 120.500 0.013 0.000 2.468 107 R HA 0.616 4.957 4.340 0.002 0.000 0.302 107 R C -2.048 174.147 176.300 -0.175 0.000 1.041 107 R CA -0.370 55.660 56.100 -0.117 0.000 0.899 107 R CB 1.470 31.761 30.300 -0.015 0.000 1.167 107 R HN 0.414 nan 8.270 nan 0.000 0.483 108 V N 6.933 126.662 119.914 -0.309 0.000 2.284 108 V HA 0.348 4.469 4.120 0.002 0.000 0.274 108 V C -2.058 173.790 176.094 -0.410 0.000 1.023 108 V CA -1.697 60.363 62.300 -0.401 0.000 0.808 108 V CB 1.254 32.806 31.823 -0.451 0.000 1.035 108 V HN 0.628 nan 8.190 nan 0.000 0.445 109 P HA 0.379 nan 4.420 nan 0.000 0.279 109 P C -0.996 176.107 177.300 -0.329 0.000 1.239 109 P CA -0.077 62.718 63.100 -0.509 0.000 0.789 109 P CB 0.975 32.156 31.700 -0.865 0.000 0.933 110 H N 0.098 119.253 119.070 0.141 0.000 2.637 110 H HA 0.552 5.110 4.556 0.002 0.000 0.363 110 H C -0.333 175.039 175.328 0.073 0.000 1.131 110 H CA -0.469 55.623 56.048 0.073 0.000 1.183 110 H CB 2.128 31.915 29.762 0.042 0.000 1.637 110 H HN 0.340 nan 8.280 nan 0.000 0.531 111 Q N 2.457 122.324 119.800 0.112 0.000 2.263 111 Q HA 0.416 4.757 4.340 0.002 0.000 0.266 111 Q C -1.184 174.780 176.000 -0.061 0.000 1.002 111 Q CA -0.822 54.957 55.803 -0.039 0.000 0.790 111 Q CB 1.399 30.078 28.738 -0.098 0.000 1.272 111 Q HN 0.612 nan 8.270 nan 0.000 0.435 112 R N 2.365 122.776 120.500 -0.147 0.000 2.540 112 R HA 0.488 4.829 4.340 0.002 0.000 0.287 112 R C -1.123 175.052 176.300 -0.208 0.000 0.980 112 R CA -0.451 55.617 56.100 -0.054 0.000 0.966 112 R CB 1.161 31.434 30.300 -0.044 0.000 1.106 112 R HN 0.497 nan 8.270 nan 0.000 0.480 113 Y N 0.282 120.573 120.300 -0.014 0.000 2.549 113 Y HA 0.211 4.762 4.550 0.001 0.000 0.339 113 Y C 1.347 177.240 175.900 -0.012 0.000 1.053 113 Y CA -0.948 57.142 58.100 -0.015 0.000 1.105 113 Y CB 1.387 39.840 38.460 -0.012 0.000 1.258 113 Y HN 0.482 nan 8.280 nan 0.000 0.478 114 K N 0.189 120.674 120.400 0.141 0.000 2.057 114 K HA -0.137 4.184 4.320 0.002 0.000 0.207 114 K C -0.648 175.997 176.600 0.074 0.000 1.049 114 K CA 2.187 58.520 56.287 0.075 0.000 0.931 114 K CB 0.031 32.562 32.500 0.052 0.000 0.714 114 K HN 0.934 nan 8.250 nan 0.000 0.440 115 D N -3.580 116.872 120.400 0.087 0.000 2.677 115 D HA -0.019 4.622 4.640 0.002 0.000 0.298 115 D C 0.363 176.676 176.300 0.023 0.000 1.250 115 D CA -0.304 53.725 54.000 0.048 0.000 0.888 115 D CB 0.758 41.575 40.800 0.029 0.000 1.397 115 D HN -0.022 nan 8.370 nan 0.000 0.461 116 T N -3.467 111.085 114.554 -0.004 0.000 3.077 116 T HA -0.131 4.220 4.350 0.002 0.000 0.269 116 T C 1.563 176.223 174.700 -0.068 0.000 1.146 116 T CA 1.578 63.654 62.100 -0.042 0.000 1.091 116 T CB -1.123 67.728 68.868 -0.029 0.000 0.892 116 T HN 0.631 nan 8.240 nan 0.000 0.533 117 T N -0.418 114.110 114.554 -0.044 0.000 3.085 117 T HA 0.083 4.434 4.350 0.002 0.000 0.263 117 T C 1.286 175.938 174.700 -0.080 0.000 1.127 117 T CA 0.309 62.381 62.100 -0.046 0.000 1.103 117 T CB -0.632 68.227 68.868 -0.015 0.000 0.921 117 T HN 0.314 nan 8.240 nan 0.000 0.510 118 M N -0.263 119.260 119.600 -0.128 0.000 2.682 118 M HA -0.167 4.314 4.480 0.002 0.000 0.196 118 M C 0.371 176.679 176.300 0.013 0.000 0.542 118 M CA 0.687 55.814 55.300 -0.288 0.000 0.593 118 M CB -1.783 30.505 32.600 -0.520 0.000 2.183 118 M HN 0.350 nan 8.290 nan 0.000 0.663 119 K N 0.479 120.932 120.400 0.089 0.000 2.284 119 K HA 0.222 4.543 4.320 0.002 0.000 0.198 119 K C 0.777 177.456 176.600 0.132 0.000 1.048 119 K CA 0.564 56.910 56.287 0.099 0.000 0.987 119 K CB 0.661 33.188 32.500 0.046 0.000 0.800 119 K HN 0.675 nan 8.250 nan 0.000 0.486 120 E N 0.987 121.288 120.200 0.170 0.000 2.218 120 E HA 0.227 4.578 4.350 0.002 0.000 0.263 120 E C -1.213 175.403 176.600 0.025 0.000 0.879 120 E CA -0.404 56.045 56.400 0.083 0.000 0.762 120 E CB 1.792 31.517 29.700 0.042 0.000 1.166 120 E HN -0.288 nan 8.360 nan 0.000 0.415 121 V N 3.760 123.592 119.914 -0.137 0.000 2.583 121 V HA 0.118 4.239 4.120 0.002 0.000 0.287 121 V C 1.245 177.215 176.094 -0.205 0.000 1.051 121 V CA 0.521 62.605 62.300 -0.359 0.000 1.010 121 V CB 1.263 32.840 31.823 -0.410 0.000 0.988 121 V HN 0.962 nan 8.190 nan 0.000 0.478 122 T N 0.697 115.131 114.554 -0.199 0.000 2.959 122 T HA 0.415 4.766 4.350 0.002 0.000 0.254 122 T C 0.143 174.767 174.700 -0.127 0.000 1.003 122 T CA 0.020 62.048 62.100 -0.119 0.000 0.950 122 T CB 0.383 69.210 68.868 -0.068 0.000 1.090 122 T HN 0.457 nan 8.240 nan 0.000 0.503 123 M N 0.378 119.876 119.600 -0.170 0.000 2.490 123 M HA 0.509 4.990 4.480 0.002 0.000 0.286 123 M C -2.382 173.808 176.300 -0.183 0.000 1.185 123 M CA -0.544 54.666 55.300 -0.150 0.000 0.912 123 M CB 2.300 34.832 32.600 -0.114 0.000 1.744 123 M HN -0.038 nan 8.290 nan 0.000 0.494 124 K N 1.069 121.363 120.400 -0.178 0.000 2.508 124 K HA 0.901 5.222 4.320 0.002 0.000 0.260 124 K C -1.092 175.470 176.600 -0.064 0.000 0.949 124 K CA -1.065 55.108 56.287 -0.190 0.000 0.834 124 K CB 2.635 34.809 32.500 -0.543 0.000 1.365 124 K HN 0.834 nan 8.250 nan 0.000 0.437 125 G N 1.796 110.622 108.800 0.044 0.000 2.378 125 G HA2 0.234 4.195 3.960 0.002 0.000 0.306 125 G HA3 0.234 4.195 3.960 0.002 0.000 0.306 125 G C -1.894 173.256 174.900 0.416 0.000 1.413 125 G CA -0.655 44.556 45.100 0.184 0.000 1.123 125 G HN 0.643 nan 8.290 nan 0.000 0.587 126 H N 1.089 120.281 119.070 0.203 0.000 2.539 126 H HA 0.663 5.220 4.556 0.002 0.000 0.332 126 H C 0.366 175.395 175.328 -0.498 0.000 1.031 126 H CA -0.613 55.387 56.048 -0.080 0.000 1.206 126 H CB 2.176 31.882 29.762 -0.093 0.000 1.446 126 H HN 0.740 nan 8.280 nan 0.000 0.496 127 A N 3.011 125.473 122.820 -0.596 0.000 2.331 127 A HA 0.299 4.620 4.320 0.002 0.000 0.283 127 A C -0.786 176.275 177.584 -0.872 0.000 1.142 127 A CA -0.587 50.904 52.037 -0.910 0.000 0.812 127 A CB -0.050 18.223 19.000 -1.212 0.000 1.074 127 A HN 0.813 nan 8.150 nan 0.000 0.497 128 H N 0.939 119.697 119.070 -0.520 0.000 2.595 128 H HA 0.575 5.132 4.556 0.001 0.000 0.313 128 H C -0.082 175.094 175.328 -0.255 0.000 1.023 128 H CA 0.100 55.875 56.048 -0.455 0.000 1.218 128 H CB 1.533 30.794 29.762 -0.835 0.000 1.403 128 H HN 0.589 nan 8.280 nan 0.000 0.477 129 S N 2.173 117.832 115.700 -0.067 0.000 2.599 129 S HA 0.821 5.292 4.470 0.002 0.000 0.287 129 S C -0.991 173.630 174.600 0.035 0.000 1.105 129 S CA -0.689 57.510 58.200 -0.001 0.000 0.899 129 S CB 1.077 64.273 63.200 -0.006 0.000 1.100 129 S HN 0.703 nan 8.310 nan 0.000 0.482 130 A N 3.388 126.239 122.820 0.051 0.000 2.277 130 A HA 0.523 4.844 4.320 0.002 0.000 0.318 130 A C -0.350 177.260 177.584 0.045 0.000 1.339 130 A CA -0.688 51.376 52.037 0.045 0.000 0.875 130 A CB -0.058 18.972 19.000 0.050 0.000 1.158 130 A HN 0.844 nan 8.150 nan 0.000 0.514 131 N N 1.941 120.648 118.700 0.011 0.000 2.438 131 N HA 0.398 5.139 4.740 0.002 0.000 0.282 131 N C -1.163 174.258 175.510 -0.147 0.000 1.037 131 N CA -0.348 52.695 53.050 -0.012 0.000 0.942 131 N CB 1.733 40.209 38.487 -0.017 0.000 1.136 131 N HN 0.669 nan 8.380 nan 0.000 0.481 132 L N 3.785 124.897 121.223 -0.185 0.000 2.280 132 L HA 0.356 4.697 4.340 0.002 0.000 0.287 132 L C -0.827 175.721 176.870 -0.537 0.000 1.023 132 L CA -0.577 53.949 54.840 -0.524 0.000 0.819 132 L CB 0.414 42.133 42.059 -0.568 0.000 1.212 132 L HN 0.568 nan 8.230 nan 0.000 0.420 133 H N 4.652 123.268 119.070 -0.756 0.000 2.495 133 H HA 0.315 4.872 4.556 0.001 0.000 0.348 133 H C -1.213 173.543 175.328 -0.952 0.000 1.113 133 H CA -0.876 54.698 56.048 -0.790 0.000 1.195 133 H CB 1.554 31.003 29.762 -0.522 0.000 1.521 133 H HN 0.534 nan 8.280 nan 0.000 0.509 134 W N 3.351 124.234 121.300 -0.696 0.000 2.433 134 W HA 0.217 4.878 4.660 0.002 0.000 0.315 134 W C -1.052 175.034 176.519 -0.721 0.000 1.087 134 W CA -0.582 56.443 57.345 -0.534 0.000 1.205 134 W CB 0.770 29.993 29.460 -0.396 0.000 1.288 134 W HN 0.556 nan 8.180 nan 0.000 0.504 135 Y N 2.123 122.518 120.300 0.158 0.000 2.446 135 Y HA 0.382 4.933 4.550 0.002 0.000 0.345 135 Y C 0.293 176.403 175.900 0.350 0.000 0.984 135 Y CA -1.041 57.187 58.100 0.214 0.000 1.058 135 Y CB 1.661 40.257 38.460 0.227 0.000 1.220 135 Y HN 0.019 nan 8.280 nan 0.000 0.455 136 K N 2.271 122.940 120.400 0.448 0.000 2.397 136 K HA 0.304 4.625 4.320 0.002 0.000 0.253 136 K C -1.082 175.559 176.600 0.068 0.000 0.932 136 K CA -0.968 55.475 56.287 0.262 0.000 0.795 136 K CB 2.655 35.199 32.500 0.074 0.000 1.159 136 K HN 0.592 nan 8.250 nan 0.000 0.424 137 K N 3.870 124.048 120.400 -0.370 0.000 2.284 137 K HA 0.327 4.648 4.320 0.002 0.000 0.287 137 K C -0.585 175.785 176.600 -0.383 0.000 1.081 137 K CA -0.193 55.600 56.287 -0.823 0.000 0.910 137 K CB 0.264 31.861 32.500 -1.505 0.000 1.088 137 K HN 0.524 nan 8.250 nan 0.000 0.478 138 I N 4.436 124.849 120.570 -0.261 0.000 2.410 138 I HA 0.094 4.264 4.170 0.002 0.000 0.286 138 I C -0.540 175.492 176.117 -0.142 0.000 1.009 138 I CA -0.640 60.568 61.300 -0.152 0.000 1.111 138 I CB 1.696 39.649 38.000 -0.078 0.000 1.262 138 I HN 0.727 nan 8.210 nan 0.000 0.443 139 D N 5.454 125.777 120.400 -0.129 0.000 2.689 139 D HA -0.186 4.455 4.640 0.002 0.000 0.237 139 D C 1.126 177.351 176.300 -0.124 0.000 1.148 139 D CA 1.573 55.511 54.000 -0.103 0.000 0.656 139 D CB -0.910 39.850 40.800 -0.066 0.000 1.050 139 D HN 1.157 nan 8.370 nan 0.000 0.426 140 G N -2.075 106.613 108.800 -0.186 0.000 2.168 140 G HA2 -0.280 3.681 3.960 0.002 0.000 0.263 140 G HA3 -0.280 3.681 3.960 0.002 0.000 0.263 140 G C 0.285 175.044 174.900 -0.236 0.000 0.977 140 G CA 0.413 45.390 45.100 -0.205 0.000 0.659 140 G HN 0.697 nan 8.290 nan 0.000 0.533 141 V N -0.284 119.479 119.914 -0.250 0.000 2.531 141 V HA 0.592 4.713 4.120 0.002 0.000 0.301 141 V C 0.041 176.016 176.094 -0.199 0.000 1.034 141 V CA -1.176 61.020 62.300 -0.173 0.000 0.865 141 V CB 1.369 33.161 31.823 -0.051 0.000 0.995 141 V HN 0.311 nan 8.190 nan 0.000 0.424 142 W N 4.690 125.989 121.300 -0.001 0.000 2.303 142 W HA 0.455 5.116 4.660 0.001 0.000 0.318 142 W C 0.472 177.052 176.519 0.102 0.000 1.362 142 W CA -0.139 57.225 57.345 0.031 0.000 1.234 142 W CB 0.621 30.056 29.460 -0.043 0.000 1.248 142 W HN 0.266 nan 8.180 nan 0.000 0.546 143 K N 3.627 124.255 120.400 0.379 0.000 2.328 143 K HA 0.344 4.665 4.320 0.002 0.000 0.246 143 K C -1.133 175.705 176.600 0.397 0.000 0.955 143 K CA -1.432 55.050 56.287 0.325 0.000 0.817 143 K CB 1.714 34.319 32.500 0.176 0.000 1.208 143 K HN 0.344 nan 8.250 nan 0.000 0.432 144 F N 1.676 121.745 119.950 0.198 0.000 2.471 144 F HA 0.237 4.765 4.527 0.002 0.000 0.365 144 F C 0.595 176.320 175.800 -0.125 0.000 1.095 144 F CA -0.022 57.969 58.000 -0.016 0.000 1.174 144 F CB 0.599 39.559 39.000 -0.068 0.000 1.105 144 F HN 0.627 nan 8.300 nan 0.000 0.535 145 A N 4.727 127.120 122.820 -0.712 0.000 2.465 145 A HA 0.672 4.993 4.320 0.002 0.000 0.255 145 A C 0.696 177.855 177.584 -0.708 0.000 1.274 145 A CA 0.351 52.064 52.037 -0.541 0.000 0.920 145 A CB -0.874 17.973 19.000 -0.256 0.000 1.033 145 A HN 1.470 nan 8.150 nan 0.000 0.516 146 G N -0.837 107.150 108.800 -1.355 0.000 2.353 146 G HA2 0.440 4.401 3.960 0.002 0.000 0.424 146 G HA3 0.440 4.401 3.960 0.002 0.000 0.424 146 G C -1.088 173.428 174.900 -0.641 0.000 1.320 146 G CA -0.335 44.285 45.100 -0.800 0.000 0.995 146 G HN 1.413 nan 8.290 nan 0.000 0.580 147 L N -2.837 118.306 121.223 -0.134 0.000 2.540 147 L HA 0.984 5.325 4.340 0.002 0.000 0.256 147 L C -1.050 175.859 176.870 0.064 0.000 1.001 147 L CA -1.194 53.556 54.840 -0.148 0.000 0.843 147 L CB 2.534 44.558 42.059 -0.058 0.000 1.436 147 L HN 0.809 nan 8.230 nan 0.000 0.410 148 K N 2.844 123.205 120.400 -0.065 0.000 2.664 148 K HA 0.524 4.845 4.320 0.002 0.000 0.234 148 K C -2.841 173.825 176.600 0.109 0.000 0.980 148 K CA -1.465 54.878 56.287 0.093 0.000 0.996 148 K CB 1.985 34.487 32.500 0.004 0.000 1.190 148 K HN 0.526 nan 8.250 nan 0.000 0.479 149 P HA 0.196 nan 4.420 nan 0.000 0.279 149 P C -1.119 176.275 177.300 0.156 0.000 1.252 149 P CA -0.239 62.962 63.100 0.168 0.000 0.811 149 P CB 1.147 32.937 31.700 0.151 0.000 1.035 150 D N 1.904 122.377 120.400 0.123 0.000 2.363 150 D HA 0.282 4.923 4.640 0.002 0.000 0.258 150 D C -0.574 175.798 176.300 0.119 0.000 1.259 150 D CA -0.438 53.642 54.000 0.133 0.000 0.921 150 D CB -0.357 40.512 40.800 0.114 0.000 1.201 150 D HN 0.165 nan 8.370 nan 0.000 0.524 151 I N 3.876 124.530 120.570 0.140 0.000 2.347 151 I HA 0.154 4.325 4.170 0.002 0.000 0.294 151 I C 1.549 177.764 176.117 0.163 0.000 1.090 151 I CA -0.376 60.990 61.300 0.109 0.000 1.314 151 I CB 0.830 38.916 38.000 0.144 0.000 1.423 151 I HN 0.103 nan 8.210 nan 0.000 0.503 152 R N 6.442 127.037 120.500 0.158 0.000 2.073 152 R HA 0.029 4.370 4.340 0.002 0.000 0.229 152 R C -0.215 176.331 176.300 0.409 0.000 1.120 152 R CA 1.315 57.575 56.100 0.267 0.000 0.967 152 R CB 0.106 30.603 30.300 0.328 0.000 0.862 152 R HN 0.797 nan 8.270 nan 0.000 0.436 153 W N -3.025 118.368 121.300 0.154 0.000 2.982 153 W HA 0.634 5.295 4.660 0.001 0.000 0.344 153 W C -1.039 175.634 176.519 0.256 0.000 1.215 153 W CA -1.047 56.401 57.345 0.171 0.000 1.182 153 W CB 0.335 29.857 29.460 0.103 0.000 1.437 153 W HN 0.026 nan 8.180 nan 0.000 0.570 154 G N 0.695 109.748 108.800 0.422 0.000 2.638 154 G HA2 0.467 4.428 3.960 0.002 0.000 0.302 154 G HA3 0.467 4.428 3.960 0.002 0.000 0.302 154 G C -1.835 173.253 174.900 0.313 0.000 1.365 154 G CA -0.748 44.459 45.100 0.178 0.000 0.987 154 G HN 0.530 nan 8.290 nan 0.000 0.495 155 E N 0.835 121.114 120.200 0.132 0.000 2.301 155 E HA 0.560 4.911 4.350 0.002 0.000 0.275 155 E C 0.042 176.590 176.600 -0.087 0.000 1.030 155 E CA -0.296 56.118 56.400 0.023 0.000 0.852 155 E CB 0.627 30.291 29.700 -0.061 0.000 1.060 155 E HN 0.370 nan 8.360 nan 0.000 0.401 156 F N 1.156 121.110 119.950 0.008 0.000 2.183 156 F HA -0.345 4.183 4.527 0.001 0.000 0.318 156 F C 0.310 176.112 175.800 0.003 0.000 0.287 156 F CA 1.090 59.055 58.000 -0.057 0.000 0.912 156 F CB -0.897 37.973 39.000 -0.217 0.000 4.135 156 F HN 0.542 nan 8.300 nan 0.000 0.137 157 D N 0.430 120.954 120.400 0.205 0.000 2.736 157 D HA 0.257 4.897 4.640 0.002 0.000 0.293 157 D C 0.767 177.120 176.300 0.088 0.000 1.241 157 D CA -0.219 53.848 54.000 0.111 0.000 0.965 157 D CB -0.375 40.452 40.800 0.044 0.000 0.992 157 D HN 0.315 nan 8.370 nan 0.000 0.510 158 F N 1.572 121.534 119.950 0.020 0.000 2.134 158 F HA -0.186 4.342 4.527 0.001 0.000 0.299 158 F C 1.520 177.313 175.800 -0.012 0.000 1.097 158 F CA 1.436 59.425 58.000 -0.019 0.000 1.264 158 F CB 0.292 39.307 39.000 0.024 0.000 1.001 158 F HN -0.004 nan 8.300 nan 0.000 0.479 159 D N -0.018 120.281 120.400 -0.169 0.000 2.182 159 D HA -0.208 4.433 4.640 0.002 0.000 0.201 159 D C 2.357 178.502 176.300 -0.257 0.000 0.986 159 D CA 1.135 54.990 54.000 -0.241 0.000 0.847 159 D CB -0.429 40.341 40.800 -0.051 0.000 0.942 159 D HN 0.338 nan 8.370 nan 0.000 0.467 160 R N 0.310 120.697 120.500 -0.189 0.000 2.148 160 R HA -0.052 4.289 4.340 0.002 0.000 0.223 160 R C 2.185 178.350 176.300 -0.225 0.000 1.088 160 R CA 0.287 56.294 56.100 -0.156 0.000 0.985 160 R CB 0.009 30.254 30.300 -0.092 0.000 0.880 160 R HN 0.049 nan 8.270 nan 0.000 0.451 161 I N 0.492 120.843 120.570 -0.365 0.000 2.118 161 I HA -0.288 3.883 4.170 0.002 0.000 0.241 161 I C 1.024 176.808 176.117 -0.555 0.000 1.070 161 I CA 1.743 62.727 61.300 -0.526 0.000 1.327 161 I CB -0.680 36.841 38.000 -0.798 0.000 1.034 161 I HN 0.110 nan 8.210 nan 0.000 0.405 162 F N 0.713 120.507 119.950 -0.260 0.000 2.837 162 F HA 0.197 4.725 4.527 0.002 0.000 0.298 162 F C 1.844 177.571 175.800 -0.121 0.000 1.161 162 F CA -0.580 57.340 58.000 -0.133 0.000 1.353 162 F CB -0.707 38.251 39.000 -0.070 0.000 0.951 162 F HN 0.102 nan 8.300 nan 0.000 0.508 163 E N 0.766 120.961 120.200 -0.008 0.000 2.086 163 E HA -0.263 4.088 4.350 0.002 0.000 0.205 163 E C 1.381 177.988 176.600 0.012 0.000 1.027 163 E CA 2.293 58.677 56.400 -0.027 0.000 0.830 163 E CB 0.166 29.839 29.700 -0.044 0.000 0.751 163 E HN 0.305 nan 8.360 nan 0.000 0.456 164 D N -1.036 119.389 120.400 0.043 0.000 2.103 164 D HA -0.088 4.553 4.640 0.002 0.000 0.199 164 D C 1.901 178.246 176.300 0.076 0.000 0.978 164 D CA 1.233 55.259 54.000 0.043 0.000 0.829 164 D CB -0.730 40.096 40.800 0.044 0.000 0.981 164 D HN 0.368 nan 8.370 nan 0.000 0.464 165 G N 0.995 109.898 108.800 0.171 0.000 2.440 165 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 165 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 165 G C 1.755 176.799 174.900 0.241 0.000 1.154 165 G CA 0.504 45.765 45.100 0.267 0.000 0.767 165 G HN 0.226 nan 8.290 nan 0.000 0.552 166 R N 0.000 120.563 120.500 0.105 0.000 2.092 166 R HA 0.020 4.361 4.340 0.002 0.000 0.231 166 R C 2.463 178.772 176.300 0.015 0.000 1.119 166 R CA 1.221 57.314 56.100 -0.012 0.000 0.970 166 R CB -0.254 29.920 30.300 -0.211 0.000 0.864 166 R HN 0.536 nan 8.270 nan 0.000 0.440 167 E N -0.004 120.197 120.200 0.002 0.000 2.072 167 E HA -0.142 4.209 4.350 0.002 0.000 0.191 167 E C 1.290 177.873 176.600 -0.029 0.000 0.985 167 E CA 1.509 57.900 56.400 -0.016 0.000 0.801 167 E CB 0.185 29.870 29.700 -0.025 0.000 0.750 167 E HN 0.191 nan 8.360 nan 0.000 0.452 168 T N 0.184 114.698 114.554 -0.067 0.000 2.639 168 T HA -0.106 4.245 4.350 0.002 0.000 0.261 168 T C 1.374 175.926 174.700 -0.247 0.000 1.053 168 T CA 1.456 63.419 62.100 -0.229 0.000 1.158 168 T CB -0.406 68.208 68.868 -0.424 0.000 0.863 168 T HN 0.168 nan 8.240 nan 0.000 0.413 169 F N 1.100 121.119 119.950 0.114 0.000 2.502 169 F HA 0.240 4.768 4.527 0.002 0.000 0.298 169 F C 2.412 178.388 175.800 0.294 0.000 1.111 169 F CA 0.317 58.456 58.000 0.232 0.000 1.445 169 F CB -0.425 38.724 39.000 0.248 0.000 1.081 169 F HN 0.237 nan 8.300 nan 0.000 0.558 170 G N -1.524 107.445 108.800 0.282 0.000 3.042 170 G HA2 -0.012 3.949 3.960 0.002 0.000 0.212 170 G HA3 -0.012 3.949 3.960 0.002 0.000 0.212 170 G C 0.008 174.950 174.900 0.069 0.000 1.166 170 G CA -0.047 45.160 45.100 0.179 0.000 0.767 170 G HN 0.201 nan 8.290 nan 0.000 0.546 171 D N 0.317 120.745 120.400 0.047 0.000 2.689 171 D HA -0.107 4.534 4.640 0.002 0.000 0.237 171 D C 0.548 176.841 176.300 -0.010 0.000 1.148 171 D CA 0.984 54.984 54.000 0.001 0.000 0.656 171 D CB -0.313 40.483 40.800 -0.007 0.000 1.050 171 D HN 0.276 nan 8.370 nan 0.000 0.426 172 K N 0.000 120.393 120.400 -0.012 0.000 2.780 172 K HA 0.000 4.321 4.320 0.002 0.000 0.191 172 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 172 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543