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 2gq2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PXXXTNAGYL RHIXDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG XEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFADQPNAI LRRKQARQAA RAVXPNATET RIVVTGNYRA WRHFIAXRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATSPL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 E N 0.004 120.202 120.200 -0.003 0.000 2.244 3 E HA 0.761 5.111 4.350 0.001 0.000 0.266 3 E C -0.411 176.188 176.600 -0.001 0.000 0.914 3 E CA -0.510 55.891 56.400 0.002 0.000 0.794 3 E CB 1.929 31.633 29.700 0.006 0.000 1.210 3 E HN 0.817 nan 8.360 nan 0.000 0.414 4 T N -0.972 113.582 114.554 0.000 0.000 2.794 4 T HA 0.688 5.038 4.350 0.001 0.000 0.280 4 T C -0.246 174.451 174.700 -0.005 0.000 0.987 4 T CA -0.874 61.224 62.100 -0.003 0.000 0.993 4 T CB 1.466 70.333 68.868 -0.002 0.000 0.939 4 T HN 0.635 nan 8.240 nan 0.000 0.449 5 A N 4.897 127.711 122.820 -0.010 0.000 2.292 5 A HA 0.784 5.105 4.320 0.001 0.000 0.319 5 A C -2.319 175.252 177.584 -0.021 0.000 1.206 5 A CA -1.793 50.235 52.037 -0.015 0.000 0.835 5 A CB 0.255 19.243 19.000 -0.020 0.000 1.164 5 A HN 0.764 nan 8.150 nan 0.000 0.505 6 P HA 0.321 nan 4.420 nan 0.000 0.281 6 P C -0.479 176.797 177.300 -0.041 0.000 1.249 6 P CA -0.586 62.498 63.100 -0.027 0.000 0.810 6 P CB 0.805 32.492 31.700 -0.022 0.000 1.008 7 L N 2.421 123.617 121.223 -0.045 0.000 2.462 7 L HA 0.209 4.550 4.340 0.001 0.000 0.272 7 L C 0.394 177.225 176.870 -0.066 0.000 1.166 7 L CA 0.627 55.430 54.840 -0.061 0.000 0.880 7 L CB -0.468 41.556 42.059 -0.059 0.000 1.142 7 L HN 0.410 nan 8.230 nan 0.000 0.473 8 R N 3.843 124.292 120.500 -0.085 0.000 2.532 8 R HA 0.665 5.005 4.340 0.001 0.000 0.297 8 R C -1.923 174.317 176.300 -0.100 0.000 0.984 8 R CA -0.691 55.363 56.100 -0.077 0.000 0.884 8 R CB 1.659 31.924 30.300 -0.059 0.000 1.182 8 R HN 0.517 nan 8.270 nan 0.000 0.442 9 V N 5.210 125.074 119.914 -0.083 0.000 2.350 9 V HA 0.320 4.441 4.120 0.001 0.000 0.285 9 V C -0.638 175.478 176.094 0.037 0.000 1.014 9 V CA -0.629 61.618 62.300 -0.088 0.000 0.831 9 V CB 1.555 33.236 31.823 -0.236 0.000 1.000 9 V HN 0.756 nan 8.190 nan 0.000 0.433 10 Q N 4.279 124.177 119.800 0.162 0.000 2.333 10 Q HA 0.534 4.874 4.340 0.001 0.000 0.268 10 Q C -0.653 175.550 176.000 0.338 0.000 1.007 10 Q CA -0.681 55.256 55.803 0.222 0.000 0.810 10 Q CB 3.039 31.894 28.738 0.196 0.000 1.264 10 Q HN 0.667 nan 8.270 nan 0.000 0.452 11 L N 5.104 126.491 121.223 0.273 0.000 2.433 11 L HA 0.139 4.479 4.340 0.001 0.000 0.275 11 L C 0.603 177.474 176.870 0.001 0.000 1.128 11 L CA 0.257 55.112 54.840 0.025 0.000 0.875 11 L CB 0.279 42.307 42.059 -0.052 0.000 1.171 11 L HN 0.802 nan 8.230 nan 0.000 0.463 12 I N 2.145 122.696 120.570 -0.033 0.000 4.139 12 I HA 0.588 4.759 4.170 0.001 0.000 0.335 12 I C 0.278 176.376 176.117 -0.030 0.000 1.327 12 I CA -0.123 61.176 61.300 -0.000 0.000 1.112 12 I CB 0.477 38.499 38.000 0.037 0.000 1.058 12 I HN 0.532 nan 8.210 nan 0.000 0.396 13 A N 1.929 124.705 122.820 -0.073 0.000 2.594 13 A HA 0.748 5.069 4.320 0.001 0.000 0.296 13 A C -1.059 176.486 177.584 -0.064 0.000 1.061 13 A CA -0.642 51.366 52.037 -0.048 0.000 0.689 13 A CB 1.462 20.450 19.000 -0.020 0.000 1.280 13 A HN 0.355 nan 8.150 nan 0.000 0.406 14 K N -0.166 120.223 120.400 -0.019 0.000 2.533 14 K HA 0.712 5.033 4.320 0.001 0.000 0.284 14 K C -0.952 175.667 176.600 0.032 0.000 1.025 14 K CA -0.766 55.526 56.287 0.009 0.000 0.900 14 K CB 1.070 33.583 32.500 0.021 0.000 1.519 14 K HN 0.412 nan 8.250 nan 0.000 0.432 15 T N 1.499 116.081 114.554 0.047 0.000 2.888 15 T HA 0.018 4.368 4.350 0.001 0.000 0.301 15 T C -0.665 174.088 174.700 0.089 0.000 1.001 15 T CA 0.328 62.463 62.100 0.058 0.000 1.147 15 T CB 0.303 69.197 68.868 0.044 0.000 0.931 15 T HN 0.488 nan 8.240 nan 0.000 0.541 16 D N 2.213 122.662 120.400 0.083 0.000 2.317 16 D HA 0.264 4.904 4.640 0.001 0.000 0.234 16 D C -1.083 175.301 176.300 0.140 0.000 1.112 16 D CA -0.738 53.317 54.000 0.092 0.000 0.840 16 D CB 0.277 41.103 40.800 0.043 0.000 1.078 16 D HN 0.285 nan 8.370 nan 0.000 0.486 17 F N 4.519 124.475 119.950 0.009 0.000 2.420 17 F HA 0.464 4.992 4.527 0.001 0.000 0.342 17 F C -1.115 174.671 175.800 -0.024 0.000 1.113 17 F CA -1.005 56.993 58.000 -0.003 0.000 1.059 17 F CB 0.768 39.792 39.000 0.040 0.000 1.128 17 F HN 0.268 nan 8.300 nan 0.000 0.475 18 L N 7.155 127.907 121.223 -0.785 0.000 2.366 18 L HA 0.534 4.875 4.340 0.001 0.000 0.266 18 L C 0.083 176.353 176.870 -1.001 0.000 1.010 18 L CA -0.925 53.518 54.840 -0.662 0.000 0.879 18 L CB 1.079 42.929 42.059 -0.348 0.000 1.228 18 L HN 0.792 nan 8.230 nan 0.000 0.439 19 A N 4.634 126.868 122.820 -0.976 0.000 2.546 19 A HA 0.407 4.727 4.320 0.001 0.000 0.243 19 A C -2.060 175.292 177.584 -0.386 0.000 1.063 19 A CA -0.677 50.967 52.037 -0.656 0.000 0.757 19 A CB -0.571 18.335 19.000 -0.157 0.000 0.991 19 A HN 0.426 nan 8.150 nan 0.000 0.503 20 P HA 0.237 nan 4.420 nan 0.000 0.276 20 P C -2.236 174.989 177.300 -0.125 0.000 1.253 20 P CA -1.352 61.619 63.100 -0.215 0.000 0.766 20 P CB 0.524 32.110 31.700 -0.190 0.000 0.845 21 P HA -0.149 nan 4.420 nan 0.000 0.218 21 P C 0.623 177.883 177.300 -0.066 0.000 1.148 21 P CA 1.392 64.445 63.100 -0.079 0.000 0.822 21 P CB 0.075 31.731 31.700 -0.074 0.000 0.784 22 D N -1.494 118.863 120.400 -0.072 0.000 2.363 22 D HA -0.011 4.630 4.640 0.001 0.000 0.220 22 D C 0.221 176.457 176.300 -0.107 0.000 0.994 22 D CA 0.451 54.410 54.000 -0.069 0.000 0.890 22 D CB -0.206 40.561 40.800 -0.055 0.000 0.906 22 D HN 0.031 nan 8.370 nan 0.000 0.530 23 V N 3.065 122.891 119.914 -0.148 0.000 2.406 23 V HA 0.150 4.270 4.120 0.001 0.000 0.272 23 V C -1.822 174.154 176.094 -0.197 0.000 1.043 23 V CA -1.326 60.776 62.300 -0.330 0.000 0.915 23 V CB 1.438 32.948 31.823 -0.521 0.000 0.988 23 V HN 0.002 nan 8.190 nan 0.000 0.466 24 P HA 0.038 nan 4.420 nan 0.000 0.237 24 P C -0.764 176.656 177.300 0.201 0.000 1.701 24 P CA 0.288 63.399 63.100 0.019 0.000 0.955 24 P CB -0.366 31.373 31.700 0.065 0.000 1.937 25 W N 1.819 123.094 121.300 -0.042 0.000 3.479 25 W HA 0.457 5.118 4.660 0.002 0.000 0.304 25 W C -1.445 175.118 176.519 0.073 0.000 1.243 25 W CA -0.197 57.195 57.345 0.079 0.000 1.202 25 W CB 1.549 31.131 29.460 0.203 0.000 1.346 25 W HN 0.024 nan 8.180 nan 0.000 0.539 26 T N 1.544 115.596 114.554 -0.837 0.000 2.883 26 T HA 0.816 5.167 4.350 0.001 0.000 0.296 26 T C -1.153 172.800 174.700 -1.245 0.000 1.117 26 T CA -0.609 60.864 62.100 -1.044 0.000 1.006 26 T CB 1.941 70.552 68.868 -0.429 0.000 1.191 26 T HN 0.594 nan 8.240 nan 0.000 0.508 27 T N 0.015 114.048 114.554 -0.868 0.000 2.864 27 T HA 0.451 4.802 4.350 0.001 0.000 0.299 27 T C -0.930 173.671 174.700 -0.165 0.000 1.166 27 T CA -0.519 61.348 62.100 -0.389 0.000 1.007 27 T CB 1.477 70.263 68.868 -0.136 0.000 1.219 27 T HN 0.828 nan 8.240 nan 0.000 0.506 28 D N 1.193 121.560 120.400 -0.055 0.000 2.676 28 D HA 0.479 5.119 4.640 0.001 0.000 0.239 28 D C 0.063 176.379 176.300 0.027 0.000 1.213 28 D CA -0.353 53.639 54.000 -0.013 0.000 0.835 28 D CB -0.344 40.459 40.800 0.005 0.000 1.009 28 D HN 0.623 nan 8.370 nan 0.000 0.479 29 A N -0.530 122.313 122.820 0.039 0.000 2.602 29 A HA 0.605 4.926 4.320 0.001 0.000 0.290 29 A C -1.441 176.205 177.584 0.104 0.000 1.114 29 A CA -0.800 51.284 52.037 0.079 0.000 0.683 29 A CB 2.102 21.166 19.000 0.106 0.000 1.281 29 A HN 0.059 nan 8.150 nan 0.000 0.416 30 D N -1.457 119.018 120.400 0.126 0.000 2.714 30 D HA 0.698 5.339 4.640 0.001 0.000 0.278 30 D C 0.759 177.164 176.300 0.175 0.000 1.102 30 D CA 0.981 55.088 54.000 0.179 0.000 1.108 30 D CB 1.876 42.759 40.800 0.139 0.000 1.444 30 D HN 1.683 nan 8.370 nan 0.000 0.568 31 G N -0.477 108.454 108.800 0.219 0.000 2.569 31 G HA2 -0.203 3.757 3.960 0.001 0.000 0.259 31 G HA3 -0.203 3.757 3.960 0.001 0.000 0.259 31 G C 1.006 175.993 174.900 0.145 0.000 1.263 31 G CA 0.700 45.912 45.100 0.187 0.000 0.928 31 G HN 0.766 nan 8.290 nan 0.000 0.572 32 G N 0.559 109.451 108.800 0.154 0.000 2.529 32 G HA2 -0.016 3.944 3.960 0.001 0.000 0.219 32 G HA3 -0.016 3.944 3.960 0.001 0.000 0.219 32 G C 0.204 175.216 174.900 0.188 0.000 1.177 32 G CA 2.388 47.563 45.100 0.125 0.000 0.773 32 G HN 0.728 nan 8.290 nan 0.000 0.573 33 P HA -0.077 nan 4.420 nan 0.000 0.216 33 P C 2.161 179.539 177.300 0.130 0.000 1.153 33 P CA 2.090 65.340 63.100 0.249 0.000 0.858 33 P CB -0.162 31.666 31.700 0.213 0.000 0.789 34 A N -0.869 121.968 122.820 0.027 0.000 1.930 34 A HA -0.155 4.166 4.320 0.001 0.000 0.217 34 A C 2.116 179.389 177.584 -0.518 0.000 1.175 34 A CA 1.286 53.264 52.037 -0.099 0.000 0.627 34 A CB -1.628 17.337 19.000 -0.057 0.000 0.815 34 A HN 0.148 nan 8.150 nan 0.000 0.443 35 L N 0.031 120.814 121.223 -0.733 0.000 2.046 35 L HA -0.117 4.223 4.340 0.001 0.000 0.208 35 L C 2.381 179.180 176.870 -0.118 0.000 1.077 35 L CA 1.900 56.373 54.840 -0.612 0.000 0.747 35 L CB -0.574 41.365 42.059 -0.201 0.000 0.896 35 L HN 0.156 nan 8.230 nan 0.000 0.432 36 V N -0.135 119.792 119.914 0.021 0.000 2.295 36 V HA -0.320 3.800 4.120 0.001 0.000 0.246 36 V C 2.592 178.787 176.094 0.169 0.000 1.049 36 V CA 2.050 64.442 62.300 0.153 0.000 1.024 36 V CB -0.695 31.269 31.823 0.235 0.000 0.648 36 V HN 0.624 nan 8.190 nan 0.000 0.447 37 E N -0.312 119.992 120.200 0.175 0.000 2.058 37 E HA -0.298 4.052 4.350 0.001 0.000 0.194 37 E C 2.125 178.655 176.600 -0.117 0.000 0.997 37 E CA 1.878 58.374 56.400 0.161 0.000 0.801 37 E CB -0.267 29.580 29.700 0.244 0.000 0.746 37 E HN 0.557 nan 8.360 nan 0.000 0.450 38 F N 1.018 120.771 119.950 -0.328 0.000 2.126 38 F HA -0.193 4.334 4.527 0.001 0.000 0.299 38 F C 2.063 177.736 175.800 -0.211 0.000 1.096 38 F CA 1.779 59.483 58.000 -0.493 0.000 1.255 38 F CB -0.406 38.391 39.000 -0.338 0.000 0.997 38 F HN 0.110 nan 8.300 nan 0.000 0.479 39 A N 0.113 122.913 122.820 -0.033 0.000 1.930 39 A HA 0.021 4.341 4.320 0.001 0.000 0.217 39 A C 2.472 179.996 177.584 -0.100 0.000 1.175 39 A CA 1.420 53.406 52.037 -0.085 0.000 0.627 39 A CB -1.753 17.220 19.000 -0.045 0.000 0.815 39 A HN 0.498 nan 8.150 nan 0.000 0.443 40 G N -0.495 108.323 108.800 0.029 0.000 2.418 40 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 40 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 40 G C 1.780 176.711 174.900 0.051 0.000 1.158 40 G CA 0.863 46.070 45.100 0.177 0.000 0.771 40 G HN 0.553 nan 8.290 nan 0.000 0.545 41 R N 0.341 120.667 120.500 -0.291 0.000 2.115 41 R HA 0.137 4.478 4.340 0.001 0.000 0.226 41 R C 2.979 178.717 176.300 -0.938 0.000 1.100 41 R CA 0.859 56.580 56.100 -0.632 0.000 0.980 41 R CB -0.279 29.450 30.300 -0.952 0.000 0.875 41 R HN 0.333 nan 8.270 nan 0.000 0.445 42 A N 0.683 122.989 122.820 -0.857 0.000 2.019 42 A HA -0.175 4.146 4.320 0.001 0.000 0.219 42 A C 2.249 179.569 177.584 -0.440 0.000 1.164 42 A CA 1.274 52.927 52.037 -0.641 0.000 0.644 42 A CB -0.743 18.006 19.000 -0.419 0.000 0.805 42 A HN 0.445 nan 8.150 nan 0.000 0.449 43 C N -2.555 116.502 119.300 -0.404 0.000 2.410 43 C HA -0.087 4.373 4.460 0.001 0.000 0.281 43 C C 1.761 176.289 174.990 -0.771 0.000 1.318 43 C CA 0.902 59.593 59.018 -0.545 0.000 1.776 43 C CB -1.517 25.853 27.740 -0.617 0.000 1.942 43 C HN 0.731 nan 8.230 nan 0.000 0.508 44 Y N -1.308 118.825 120.300 -0.277 0.000 2.527 44 Y HA 0.188 4.737 4.550 -0.001 0.000 0.247 44 Y C 0.916 176.589 175.900 -0.378 0.000 1.138 44 Y CA -0.246 57.703 58.100 -0.251 0.000 1.228 44 Y CB -0.347 38.006 38.460 -0.177 0.000 1.252 44 Y HN 0.119 nan 8.280 nan 0.000 0.531 45 Q N 0.570 120.054 119.800 -0.525 0.000 2.435 45 Q HA -0.182 4.158 4.340 0.001 0.000 0.312 45 Q C -0.045 175.349 176.000 -1.011 0.000 1.333 45 Q CA 1.123 56.394 55.803 -0.886 0.000 0.883 45 Q CB -2.163 26.395 28.738 -0.301 0.000 1.170 45 Q HN 0.519 nan 8.270 nan 0.000 0.443 46 S N -2.274 112.853 115.700 -0.956 0.000 3.681 46 S HA 0.323 4.793 4.470 0.001 0.000 0.203 46 S C 0.694 175.024 174.600 -0.450 0.000 1.408 46 S CA -0.837 57.056 58.200 -0.513 0.000 0.942 46 S CB -0.433 62.613 63.200 -0.257 0.000 1.437 46 S HN 0.429 nan 8.310 nan 0.000 0.482 47 W N 2.085 123.363 121.300 -0.038 0.000 2.476 47 W HA 0.066 4.727 4.660 0.002 0.000 0.281 47 W C 1.257 177.871 176.519 0.158 0.000 1.230 47 W CA -0.002 57.368 57.345 0.042 0.000 1.287 47 W CB -0.086 29.425 29.460 0.085 0.000 1.108 47 W HN 0.604 nan 8.180 nan 0.000 0.567 48 S N 0.830 116.691 115.700 0.270 0.000 2.578 48 S HA 0.579 5.049 4.470 0.001 0.000 0.283 48 S C -0.594 174.071 174.600 0.108 0.000 1.195 48 S CA -0.991 57.321 58.200 0.186 0.000 1.050 48 S CB 1.753 65.038 63.200 0.140 0.000 1.012 48 S HN -0.022 nan 8.310 nan 0.000 0.511 49 K N 1.788 122.244 120.400 0.094 0.000 2.207 49 K HA 0.466 4.786 4.320 0.001 0.000 0.255 49 K C -1.903 174.717 176.600 0.034 0.000 0.941 49 K CA -2.161 54.162 56.287 0.061 0.000 0.825 49 K CB 0.786 33.331 32.500 0.075 0.000 1.119 49 K HN 0.274 nan 8.250 nan 0.000 0.430 50 P HA -0.260 nan 4.420 nan 0.000 0.218 50 P C 0.143 177.449 177.300 0.011 0.000 1.165 50 P CA 1.754 64.856 63.100 0.003 0.000 0.922 50 P CB 0.210 31.902 31.700 -0.012 0.000 0.794 51 N N -5.369 113.340 118.700 0.016 0.000 2.459 51 N HA -0.047 4.693 4.740 0.001 0.000 0.255 51 N C -2.128 173.394 175.510 0.019 0.000 1.652 51 N CA 0.535 53.598 53.050 0.022 0.000 3.281 51 N CB -1.721 36.778 38.487 0.020 0.000 1.519 51 N HN 0.037 nan 8.380 nan 0.000 1.134 57 N N 0.543 119.331 118.700 0.146 0.000 2.104 57 N HA -0.187 4.553 4.740 0.001 0.000 0.190 57 N C 2.064 177.692 175.510 0.197 0.000 1.024 57 N CA 1.857 55.025 53.050 0.197 0.000 0.853 57 N CB -0.428 38.159 38.487 0.166 0.000 1.008 57 N HN 0.782 nan 8.380 nan 0.000 0.424 58 A N 0.351 123.255 122.820 0.140 0.000 1.972 58 A HA 0.022 4.342 4.320 0.001 0.000 0.219 58 A C 2.321 179.970 177.584 0.108 0.000 1.169 58 A CA 1.745 53.851 52.037 0.114 0.000 0.635 58 A CB -1.131 17.920 19.000 0.086 0.000 0.810 58 A HN 0.502 nan 8.150 nan 0.000 0.446 59 G N -1.887 106.982 108.800 0.115 0.000 2.402 59 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 59 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 59 G C 1.535 176.512 174.900 0.129 0.000 1.162 59 G CA 1.145 46.305 45.100 0.100 0.000 0.777 59 G HN 0.522 nan 8.290 nan 0.000 0.539 60 Y N 1.181 121.530 120.300 0.083 0.000 2.181 60 Y HA -0.033 4.517 4.550 0.001 0.000 0.288 60 Y C 2.640 178.613 175.900 0.121 0.000 1.146 60 Y CA 1.286 59.452 58.100 0.110 0.000 1.164 60 Y CB -0.137 38.401 38.460 0.129 0.000 0.982 60 Y HN 0.096 nan 8.280 nan 0.000 0.515 61 L N -0.657 120.654 121.223 0.147 0.000 2.056 61 L HA -0.240 4.101 4.340 0.001 0.000 0.207 61 L C 2.940 179.786 176.870 -0.039 0.000 1.078 61 L CA 1.527 56.404 54.840 0.062 0.000 0.749 61 L CB -1.135 40.993 42.059 0.116 0.000 0.901 61 L HN 0.175 nan 8.230 nan 0.000 0.433 62 R N 0.026 120.518 120.500 -0.012 0.000 2.083 62 R HA -0.277 4.064 4.340 0.001 0.000 0.237 62 R C 2.034 178.271 176.300 -0.105 0.000 1.137 62 R CA 2.190 58.266 56.100 -0.040 0.000 0.951 62 R CB -2.051 28.246 30.300 -0.004 0.000 0.851 62 R HN 0.598 nan 8.270 nan 0.000 0.434 63 H N 0.136 119.072 119.070 -0.224 0.000 2.319 63 H HA 0.047 4.604 4.556 0.001 0.000 0.297 63 H C 1.035 176.112 175.328 -0.419 0.000 1.097 63 H CA 1.680 57.532 56.048 -0.328 0.000 1.285 63 H CB -0.339 29.174 29.762 -0.416 0.000 1.368 63 H HN 0.527 nan 8.280 nan 0.000 0.495 67 V N 0.667 120.281 119.914 -0.499 0.000 3.649 67 V HA 0.399 4.519 4.120 0.001 0.000 0.275 67 V C 1.342 177.210 176.094 -0.376 0.000 1.281 67 V CA 1.664 63.668 62.300 -0.492 0.000 1.143 67 V CB -0.094 31.261 31.823 -0.780 0.000 0.892 67 V HN 0.485 nan 8.190 nan 0.000 0.441 68 G N 0.633 109.122 108.800 -0.520 0.000 2.176 68 G HA2 -0.277 3.684 3.960 0.001 0.000 0.252 68 G HA3 -0.277 3.684 3.960 0.001 0.000 0.252 68 G C 0.045 174.716 174.900 -0.382 0.000 1.024 68 G CA 0.469 45.216 45.100 -0.589 0.000 0.755 68 G HN 0.650 nan 8.290 nan 0.000 0.507 69 H N -0.197 118.523 119.070 -0.583 0.000 2.768 69 H HA 0.425 4.981 4.556 -0.000 0.000 0.228 69 H C 1.438 176.603 175.328 -0.272 0.000 1.812 69 H CA -1.333 54.526 56.048 -0.314 0.000 1.273 69 H CB -0.719 28.913 29.762 -0.216 0.000 1.631 69 H HN 0.383 nan 8.280 nan 0.000 0.526 70 F N 0.212 120.188 119.950 0.043 0.000 2.333 70 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 70 F C 2.522 178.316 175.800 -0.011 0.000 1.083 70 F CA 1.102 59.108 58.000 0.009 0.000 1.395 70 F CB -0.363 38.633 39.000 -0.007 0.000 1.056 70 F HN 0.341 nan 8.300 nan 0.000 0.529 71 S N -0.616 115.148 115.700 0.107 0.000 2.442 71 S HA -0.151 4.319 4.470 0.001 0.000 0.236 71 S C 2.081 176.668 174.600 -0.022 0.000 1.007 71 S CA 1.013 59.215 58.200 0.002 0.000 0.965 71 S CB -1.071 62.099 63.200 -0.050 0.000 0.773 71 S HN 0.264 nan 8.310 nan 0.000 0.504 72 V N 1.603 121.553 119.914 0.061 0.000 2.759 72 V HA 0.063 4.184 4.120 0.001 0.000 0.256 72 V C 1.965 178.149 176.094 0.150 0.000 1.080 72 V CA 1.288 63.675 62.300 0.145 0.000 1.101 72 V CB -0.605 31.323 31.823 0.176 0.000 0.698 72 V HN 0.647 nan 8.190 nan 0.000 0.477 73 L N -0.329 120.971 121.223 0.129 0.000 2.376 73 L HA -0.071 4.270 4.340 0.001 0.000 0.219 73 L C 2.282 179.186 176.870 0.056 0.000 1.133 73 L CA 1.195 56.141 54.840 0.177 0.000 0.816 73 L CB -0.634 41.573 42.059 0.247 0.000 0.933 73 L HN 0.407 nan 8.230 nan 0.000 0.449 74 E N -0.791 119.355 120.200 -0.091 0.000 2.418 74 E HA -0.147 4.203 4.350 0.001 0.000 0.197 74 E C 1.728 178.175 176.600 -0.255 0.000 1.026 74 E CA 0.360 56.638 56.400 -0.202 0.000 0.862 74 E CB 0.029 29.558 29.700 -0.286 0.000 0.799 74 E HN 0.562 nan 8.360 nan 0.000 0.518 75 H N 0.041 119.084 119.070 -0.045 0.000 2.470 75 H HA 0.181 4.738 4.556 0.001 0.000 0.289 75 H C 0.711 175.972 175.328 -0.111 0.000 1.033 75 H CA 0.729 56.748 56.048 -0.047 0.000 1.331 75 H CB 0.185 29.950 29.762 0.006 0.000 1.414 75 H HN 0.058 nan 8.280 nan 0.000 0.545 76 A N 1.398 124.120 122.820 -0.164 0.000 2.306 76 A HA 0.507 4.828 4.320 0.001 0.000 0.314 76 A C 0.262 177.598 177.584 -0.413 0.000 1.164 76 A CA -0.177 51.623 52.037 -0.395 0.000 0.822 76 A CB 0.771 19.259 19.000 -0.853 0.000 1.130 76 A HN 0.318 nan 8.150 nan 0.000 0.496 77 S N 0.335 115.923 115.700 -0.187 0.000 2.632 77 S HA 0.833 5.304 4.470 0.001 0.000 0.289 77 S C -0.993 173.680 174.600 0.121 0.000 1.115 77 S CA -0.639 57.570 58.200 0.016 0.000 0.889 77 S CB 1.565 64.779 63.200 0.023 0.000 1.116 77 S HN 1.009 nan 8.310 nan 0.000 0.486 78 V N 1.215 121.298 119.914 0.282 0.000 2.841 78 V HA 0.707 4.828 4.120 0.001 0.000 0.310 78 V C -0.658 175.511 176.094 0.124 0.000 1.090 78 V CA -0.591 61.765 62.300 0.093 0.000 0.930 78 V CB 2.311 34.063 31.823 -0.120 0.000 1.014 78 V HN 1.033 nan 8.190 nan 0.000 0.425 79 S N 3.447 119.077 115.700 -0.116 0.000 2.482 79 S HA 0.820 5.291 4.470 0.001 0.000 0.303 79 S C -1.101 173.346 174.600 -0.256 0.000 1.091 79 S CA -0.360 57.827 58.200 -0.021 0.000 1.057 79 S CB 1.207 64.431 63.200 0.041 0.000 1.031 79 S HN 0.429 nan 8.310 nan 0.000 0.485 80 F N 1.734 121.814 119.950 0.216 0.000 2.522 80 F HA 0.449 4.976 4.527 0.000 0.000 0.324 80 F C -0.379 175.546 175.800 0.208 0.000 1.077 80 F CA -0.996 57.092 58.000 0.147 0.000 0.944 80 F CB 0.985 40.033 39.000 0.082 0.000 1.175 80 F HN 0.544 nan 8.300 nan 0.000 0.468 81 Y N 4.111 124.554 120.300 0.237 0.000 2.335 81 Y HA 0.662 5.212 4.550 0.001 0.000 0.339 81 Y C -0.888 175.086 175.900 0.122 0.000 0.987 81 Y CA -1.606 56.579 58.100 0.143 0.000 1.140 81 Y CB 0.453 38.964 38.460 0.085 0.000 1.173 81 Y HN 0.423 nan 8.280 nan 0.000 0.486 82 I N 6.599 127.040 120.570 -0.216 0.000 2.406 82 I HA 0.439 4.610 4.170 0.001 0.000 0.290 82 I C -0.238 175.620 176.117 -0.433 0.000 0.999 82 I CA -0.561 60.587 61.300 -0.253 0.000 1.124 82 I CB 1.959 39.904 38.000 -0.093 0.000 1.289 82 I HN 0.659 nan 8.210 nan 0.000 0.441 83 T N 0.577 114.910 114.554 -0.369 0.000 2.907 83 T HA 0.662 5.012 4.350 0.001 0.000 0.290 83 T C 0.612 175.216 174.700 -0.159 0.000 1.066 83 T CA -0.311 61.611 62.100 -0.297 0.000 1.012 83 T CB 1.745 70.426 68.868 -0.311 0.000 1.184 83 T HN 1.042 nan 8.240 nan 0.000 0.522 84 G N 0.406 109.139 108.800 -0.111 0.000 2.246 84 G HA2 -0.190 3.770 3.960 0.001 0.000 0.273 84 G HA3 -0.190 3.770 3.960 0.001 0.000 0.273 84 G C -0.181 174.681 174.900 -0.063 0.000 1.055 84 G CA 0.327 45.384 45.100 -0.072 0.000 0.851 84 G HN 1.121 nan 8.290 nan 0.000 0.500 85 I N 1.158 121.688 120.570 -0.066 0.000 2.433 85 I HA 0.599 4.769 4.170 0.001 0.000 0.292 85 I C 0.857 176.953 176.117 -0.035 0.000 1.001 85 I CA -0.465 60.806 61.300 -0.048 0.000 1.119 85 I CB 1.536 39.503 38.000 -0.054 0.000 1.289 85 I HN 0.354 nan 8.210 nan 0.000 0.438 86 S N 6.451 122.137 115.700 -0.022 0.000 2.593 86 S HA 0.286 4.757 4.470 0.001 0.000 0.269 86 S C 1.114 175.708 174.600 -0.010 0.000 1.334 86 S CA -0.407 57.784 58.200 -0.016 0.000 1.015 86 S CB 1.432 64.625 63.200 -0.011 0.000 0.912 86 S HN 0.812 nan 8.310 nan 0.000 0.541 87 R N 0.885 121.380 120.500 -0.008 0.000 2.105 87 R HA -0.114 4.227 4.340 0.001 0.000 0.239 87 R C 2.676 178.985 176.300 0.016 0.000 1.135 87 R CA 1.770 57.870 56.100 -0.001 0.000 0.967 87 R CB -0.703 29.593 30.300 -0.006 0.000 0.861 87 R HN 0.937 nan 8.270 nan 0.000 0.442 88 S N -0.115 115.589 115.700 0.008 0.000 2.382 88 S HA -0.203 4.268 4.470 0.001 0.000 0.228 88 S C 2.318 176.951 174.600 0.055 0.000 1.027 88 S CA 1.227 59.443 58.200 0.027 0.000 0.991 88 S CB -0.808 62.394 63.200 0.004 0.000 0.823 88 S HN 0.507 nan 8.310 nan 0.000 0.469 89 C N 2.251 121.568 119.300 0.029 0.000 2.440 89 C HA -0.020 4.441 4.460 0.001 0.000 0.278 89 C C 2.863 177.867 174.990 0.024 0.000 1.295 89 C CA 1.457 60.492 59.018 0.030 0.000 1.738 89 C CB -1.859 25.891 27.740 0.015 0.000 1.987 89 C HN 0.690 nan 8.230 nan 0.000 0.492 90 T N -1.206 113.351 114.554 0.005 0.000 2.867 90 T HA -0.149 4.202 4.350 0.001 0.000 0.268 90 T C 1.514 176.181 174.700 -0.055 0.000 1.057 90 T CA 1.857 63.932 62.100 -0.041 0.000 1.136 90 T CB -0.553 68.286 68.868 -0.048 0.000 0.874 90 T HN 0.765 nan 8.240 nan 0.000 0.466 91 H N 1.481 120.507 119.070 -0.075 0.000 2.352 91 H HA -0.036 4.521 4.556 0.001 0.000 0.299 91 H C 2.206 177.496 175.328 -0.064 0.000 1.097 91 H CA 1.719 57.724 56.048 -0.073 0.000 1.311 91 H CB 0.001 29.736 29.762 -0.046 0.000 1.377 91 H HN 0.451 nan 8.280 nan 0.000 0.504 92 E N -0.520 119.678 120.200 -0.005 0.000 2.051 92 E HA -0.149 4.201 4.350 0.001 0.000 0.192 92 E C 2.175 178.771 176.600 -0.007 0.000 0.991 92 E CA 0.980 57.371 56.400 -0.015 0.000 0.799 92 E CB -0.137 29.596 29.700 0.056 0.000 0.748 92 E HN 0.321 nan 8.360 nan 0.000 0.449 93 L N 1.678 122.901 121.223 -0.001 0.000 2.012 93 L HA -0.160 4.181 4.340 0.001 0.000 0.210 93 L C 2.231 179.020 176.870 -0.136 0.000 1.073 93 L CA 1.633 56.478 54.840 0.008 0.000 0.748 93 L CB -0.487 41.511 42.059 -0.103 0.000 0.891 93 L HN 0.229 nan 8.230 nan 0.000 0.431 94 I N -3.552 116.778 120.570 -0.400 0.000 3.334 94 I HA -0.059 4.111 4.170 0.001 0.000 0.282 94 I C 1.882 177.845 176.117 -0.257 0.000 1.313 94 I CA 0.583 61.476 61.300 -0.679 0.000 1.396 94 I CB -0.535 36.998 38.000 -0.779 0.000 1.054 94 I HN 0.090 nan 8.210 nan 0.000 0.495 95 R N 0.744 121.126 120.500 -0.196 0.000 2.237 95 R HA 0.049 4.390 4.340 0.001 0.000 0.219 95 R C 0.320 176.552 176.300 -0.113 0.000 1.080 95 R CA 0.480 56.472 56.100 -0.179 0.000 0.995 95 R CB -0.853 29.304 30.300 -0.237 0.000 0.875 95 R HN 0.548 nan 8.270 nan 0.000 0.462 96 H N 1.658 120.793 119.070 0.107 0.000 2.819 96 H HA 0.146 4.702 4.556 0.000 0.000 0.303 96 H C 0.365 175.879 175.328 0.310 0.000 1.058 96 H CA 0.243 56.440 56.048 0.248 0.000 1.471 96 H CB 0.658 30.576 29.762 0.258 0.000 1.480 96 H HN -0.109 nan 8.280 nan 0.000 0.517 97 R N 1.266 121.915 120.500 0.248 0.000 2.553 97 R HA 0.152 4.492 4.340 0.001 0.000 0.263 97 R C 0.401 176.661 176.300 -0.068 0.000 1.066 97 R CA -0.687 55.410 56.100 -0.004 0.000 1.135 97 R CB 0.745 30.900 30.300 -0.242 0.000 1.148 97 R HN 0.778 nan 8.270 nan 0.000 0.558 98 H N -1.584 117.476 119.070 -0.016 0.000 3.080 98 H HA -0.177 4.380 4.556 0.000 0.000 0.254 98 H C -0.807 174.204 175.328 -0.529 0.000 1.179 98 H CA 0.751 56.664 56.048 -0.224 0.000 1.144 98 H CB -1.886 27.730 29.762 -0.243 0.000 1.261 98 H HN 0.337 nan 8.280 nan 0.000 0.333 99 F N -0.131 119.671 119.950 -0.245 0.000 2.575 99 F HA 0.577 5.104 4.527 0.001 0.000 0.330 99 F C 0.575 175.989 175.800 -0.645 0.000 1.056 99 F CA -0.675 56.999 58.000 -0.542 0.000 0.964 99 F CB 1.888 40.391 39.000 -0.830 0.000 1.258 99 F HN -0.188 nan 8.300 nan 0.000 0.484 100 S N 0.606 116.047 115.700 -0.433 0.000 2.482 100 S HA 0.659 5.129 4.470 0.001 0.000 0.303 100 S C -1.661 172.699 174.600 -0.400 0.000 1.091 100 S CA -0.607 57.389 58.200 -0.340 0.000 1.057 100 S CB 0.861 63.979 63.200 -0.136 0.000 1.031 100 S HN 0.370 nan 8.310 nan 0.000 0.485 101 Y N 0.362 120.695 120.300 0.055 0.000 2.499 101 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 101 Y C 0.216 176.143 175.900 0.045 0.000 0.987 101 Y CA -0.935 57.193 58.100 0.046 0.000 1.044 101 Y CB 1.945 40.416 38.460 0.018 0.000 1.245 101 Y HN 0.479 nan 8.280 nan 0.000 0.461 102 S N 2.282 118.109 115.700 0.212 0.000 2.707 102 S HA 0.353 4.823 4.470 0.001 0.000 0.303 102 S C -1.149 173.530 174.600 0.132 0.000 1.132 102 S CA -0.872 57.413 58.200 0.141 0.000 1.046 102 S CB 1.342 64.603 63.200 0.100 0.000 1.004 102 S HN 0.634 nan 8.310 nan 0.000 0.483 103 Q N 2.338 122.196 119.800 0.096 0.000 2.309 103 Q HA 0.533 4.873 4.340 0.001 0.000 0.264 103 Q C -0.808 175.216 176.000 0.040 0.000 1.008 103 Q CA -1.053 54.788 55.803 0.063 0.000 0.853 103 Q CB 1.171 29.927 28.738 0.029 0.000 1.314 103 Q HN 0.624 nan 8.270 nan 0.000 0.448 104 L N 2.933 124.165 121.223 0.014 0.000 2.640 104 L HA -0.006 4.335 4.340 0.001 0.000 0.280 104 L C -0.174 176.701 176.870 0.008 0.000 1.229 104 L CA 1.017 55.835 54.840 -0.036 0.000 0.919 104 L CB 0.578 42.571 42.059 -0.111 0.000 1.168 104 L HN 0.656 nan 8.230 nan 0.000 0.496 105 S N 3.577 119.300 115.700 0.039 0.000 2.552 105 S HA 0.204 4.674 4.470 0.001 0.000 0.289 105 S C 1.389 176.050 174.600 0.100 0.000 1.304 105 S CA 0.395 58.642 58.200 0.078 0.000 1.063 105 S CB 1.178 64.440 63.200 0.103 0.000 0.848 105 S HN 0.947 nan 8.310 nan 0.000 0.499 106 Q N 3.765 123.611 119.800 0.077 0.000 2.248 106 Q HA -0.181 4.160 4.340 0.001 0.000 0.208 106 Q C 2.514 178.567 176.000 0.088 0.000 0.984 106 Q CA 2.673 58.519 55.803 0.072 0.000 0.875 106 Q CB -1.621 27.150 28.738 0.056 0.000 0.910 106 Q HN 1.081 nan 8.270 nan 0.000 0.433 107 R N -0.642 119.920 120.500 0.102 0.000 2.070 107 R HA 0.011 4.351 4.340 0.001 0.000 0.233 107 R C 1.455 177.823 176.300 0.112 0.000 1.137 107 R CA 0.940 57.103 56.100 0.105 0.000 0.945 107 R CB -1.463 28.898 30.300 0.101 0.000 0.845 107 R HN 0.857 nan 8.270 nan 0.000 0.430 108 Y N 0.932 121.242 120.300 0.018 0.000 2.954 108 Y HA 0.158 4.708 4.550 0.001 0.000 0.351 108 Y C -0.517 175.362 175.900 -0.036 0.000 1.282 108 Y CA 0.414 58.516 58.100 0.004 0.000 1.614 108 Y CB 0.356 38.822 38.460 0.010 0.000 1.183 108 Y HN 0.112 nan 8.280 nan 0.000 0.566 109 V N 9.435 129.044 119.914 -0.509 0.000 2.443 109 V HA 0.290 4.410 4.120 0.001 0.000 0.293 109 V C -2.063 173.651 176.094 -0.634 0.000 1.021 109 V CA -1.871 60.156 62.300 -0.455 0.000 0.848 109 V CB 1.659 33.231 31.823 -0.418 0.000 0.998 109 V HN 0.726 nan 8.190 nan 0.000 0.424 110 P HA 0.105 nan 4.420 nan 0.000 0.267 110 P C 0.478 177.670 177.300 -0.181 0.000 1.209 110 P CA 0.146 63.097 63.100 -0.249 0.000 0.763 110 P CB 1.392 33.097 31.700 0.008 0.000 0.816 111 E N 4.369 124.480 120.200 -0.147 0.000 2.110 111 E HA -0.225 4.125 4.350 0.001 0.000 0.193 111 E C 1.746 178.321 176.600 -0.042 0.000 0.988 111 E CA 1.962 58.312 56.400 -0.084 0.000 0.804 111 E CB -0.098 29.569 29.700 -0.055 0.000 0.745 111 E HN 0.564 nan 8.360 nan 0.000 0.458 112 K N -1.233 119.153 120.400 -0.023 0.000 2.098 112 K HA 0.078 4.398 4.320 0.001 0.000 0.203 112 K C 0.277 176.871 176.600 -0.009 0.000 1.051 112 K CA 1.051 57.333 56.287 -0.007 0.000 0.957 112 K CB 0.278 32.782 32.500 0.006 0.000 0.738 112 K HN -0.000 nan 8.250 nan 0.000 0.447 113 D N -0.855 119.536 120.400 -0.014 0.000 2.671 113 D HA 0.209 4.850 4.640 0.001 0.000 0.273 113 D C -1.460 174.825 176.300 -0.026 0.000 1.264 113 D CA -0.571 53.419 54.000 -0.016 0.000 0.788 113 D CB 2.057 42.854 40.800 -0.005 0.000 1.324 113 D HN 0.025 nan 8.370 nan 0.000 0.424 114 S N 0.713 116.394 115.700 -0.032 0.000 2.549 114 S HA 0.331 4.802 4.470 0.001 0.000 0.283 114 S C 0.028 174.618 174.600 -0.017 0.000 1.320 114 S CA -0.142 58.036 58.200 -0.037 0.000 1.058 114 S CB 0.336 63.511 63.200 -0.041 0.000 0.882 114 S HN 0.156 nan 8.310 nan 0.000 0.498 115 R N 1.909 122.404 120.500 -0.007 0.000 2.343 115 R HA 0.557 4.897 4.340 0.001 0.000 0.320 115 R C -0.580 175.717 176.300 -0.006 0.000 0.956 115 R CA -0.627 55.474 56.100 0.002 0.000 0.836 115 R CB 1.330 31.643 30.300 0.022 0.000 1.151 115 R HN 0.498 nan 8.270 nan 0.000 0.450 116 V N -0.439 119.469 119.914 -0.010 0.000 3.001 116 V HA 0.667 4.787 4.120 0.001 0.000 0.314 116 V C -0.401 175.684 176.094 -0.014 0.000 1.099 116 V CA -0.915 61.376 62.300 -0.014 0.000 0.989 116 V CB 2.299 34.111 31.823 -0.018 0.000 1.040 116 V HN 0.346 nan 8.190 nan 0.000 0.434 117 V N 2.805 122.709 119.914 -0.016 0.000 2.384 117 V HA 0.417 4.537 4.120 0.001 0.000 0.287 117 V C 0.108 176.193 176.094 -0.015 0.000 1.020 117 V CA -0.574 61.716 62.300 -0.017 0.000 0.850 117 V CB 1.583 33.394 31.823 -0.021 0.000 0.987 117 V HN 0.796 nan 8.190 nan 0.000 0.436 118 V N 7.804 127.710 119.914 -0.013 0.000 2.508 118 V HA 0.191 4.311 4.120 0.001 0.000 0.281 118 V C -1.966 174.122 176.094 -0.011 0.000 1.041 118 V CA -1.353 60.941 62.300 -0.010 0.000 1.016 118 V CB 0.912 32.731 31.823 -0.006 0.000 0.984 118 V HN 0.769 nan 8.190 nan 0.000 0.478 119 P HA 0.145 nan 4.420 nan 0.000 0.265 119 P C -2.000 175.295 177.300 -0.010 0.000 1.193 119 P CA -1.042 62.052 63.100 -0.010 0.000 0.765 119 P CB 0.099 31.794 31.700 -0.008 0.000 0.823 120 P HA -0.162 nan 4.420 nan 0.000 0.216 120 P C 0.956 178.250 177.300 -0.010 0.000 1.154 120 P CA 1.538 64.631 63.100 -0.012 0.000 0.865 120 P CB -0.259 31.432 31.700 -0.015 0.000 0.789 124 D N 0.888 121.287 120.400 -0.001 0.000 2.358 124 D HA 0.040 4.681 4.640 0.001 0.000 0.224 124 D C -0.162 176.138 176.300 0.001 0.000 1.123 124 D CA 0.231 54.230 54.000 -0.001 0.000 0.833 124 D CB 0.297 41.095 40.800 -0.003 0.000 0.946 124 D HN -0.091 nan 8.370 nan 0.000 0.505 125 D N 0.269 120.672 120.400 0.004 0.000 2.402 125 D HA 0.346 4.986 4.640 0.001 0.000 0.252 125 D C 0.875 177.184 176.300 0.015 0.000 1.294 125 D CA -0.491 53.513 54.000 0.007 0.000 0.948 125 D CB 1.681 42.485 40.800 0.007 0.000 1.202 125 D HN -0.014 nan 8.370 nan 0.000 0.561 126 A N 3.298 126.126 122.820 0.013 0.000 1.948 126 A HA -0.236 4.084 4.320 0.001 0.000 0.220 126 A C 1.750 179.358 177.584 0.040 0.000 1.177 126 A CA 1.842 53.891 52.037 0.019 0.000 0.636 126 A CB -0.103 18.898 19.000 0.000 0.000 0.815 126 A HN 0.571 nan 8.150 nan 0.000 0.449 127 D N -0.209 120.209 120.400 0.029 0.000 2.097 127 D HA -0.089 4.552 4.640 0.001 0.000 0.197 127 D C 1.899 178.246 176.300 0.079 0.000 0.984 127 D CA 1.187 55.217 54.000 0.050 0.000 0.826 127 D CB -0.261 40.554 40.800 0.026 0.000 0.973 127 D HN 0.422 nan 8.370 nan 0.000 0.460 128 L N 0.014 121.264 121.223 0.047 0.000 2.012 128 L HA -0.143 4.197 4.340 0.001 0.000 0.210 128 L C 2.828 179.720 176.870 0.037 0.000 1.073 128 L CA 1.216 56.077 54.840 0.035 0.000 0.748 128 L CB -0.454 41.615 42.059 0.018 0.000 0.891 128 L HN 0.032 nan 8.230 nan 0.000 0.431 129 R N -1.210 119.316 120.500 0.043 0.000 2.091 129 R HA -0.210 4.130 4.340 0.001 0.000 0.238 129 R C 2.383 178.719 176.300 0.060 0.000 1.136 129 R CA 1.460 57.584 56.100 0.041 0.000 0.959 129 R CB -0.611 29.712 30.300 0.039 0.000 0.856 129 R HN 0.501 nan 8.270 nan 0.000 0.437 130 H N 0.846 119.914 119.070 -0.005 0.000 2.357 130 H HA -0.060 4.496 4.556 0.001 0.000 0.301 130 H C 2.073 177.399 175.328 -0.004 0.000 1.082 130 H CA 1.592 57.637 56.048 -0.004 0.000 1.342 130 H CB 0.056 29.816 29.762 -0.003 0.000 1.389 130 H HN 0.121 nan 8.280 nan 0.000 0.511 131 I N 0.582 121.141 120.570 -0.018 0.000 2.208 131 I HA -0.292 3.879 4.170 0.001 0.000 0.245 131 I C 2.712 178.776 176.117 -0.089 0.000 1.097 131 I CA 0.822 62.081 61.300 -0.068 0.000 1.363 131 I CB -0.215 37.787 38.000 0.003 0.000 1.051 131 I HN 0.214 nan 8.210 nan 0.000 0.413 132 L N 0.489 121.679 121.223 -0.054 0.000 2.027 132 L HA -0.188 4.153 4.340 0.001 0.000 0.206 132 L C 2.737 179.568 176.870 -0.065 0.000 1.074 132 L CA 2.499 57.311 54.840 -0.046 0.000 0.745 132 L CB -0.911 41.133 42.059 -0.024 0.000 0.898 132 L HN 0.435 nan 8.230 nan 0.000 0.433 133 T N -4.153 110.353 114.554 -0.080 0.000 2.951 133 T HA -0.082 4.268 4.350 0.001 0.000 0.268 133 T C 1.711 176.339 174.700 -0.121 0.000 1.073 133 T CA 0.872 62.923 62.100 -0.081 0.000 1.134 133 T CB -0.401 68.435 68.868 -0.054 0.000 0.884 133 T HN 0.321 nan 8.240 nan 0.000 0.479 134 E N 1.983 122.058 120.200 -0.208 0.000 2.047 134 E HA 0.024 4.374 4.350 0.001 0.000 0.191 134 E C 2.714 179.248 176.600 -0.111 0.000 0.987 134 E CA 1.370 57.648 56.400 -0.205 0.000 0.799 134 E CB -0.945 28.562 29.700 -0.321 0.000 0.752 134 E HN 0.662 nan 8.360 nan 0.000 0.449 135 A N 1.759 124.524 122.820 -0.093 0.000 1.917 135 A HA -0.191 4.130 4.320 0.001 0.000 0.219 135 A C 2.449 180.007 177.584 -0.044 0.000 1.182 135 A CA 2.535 54.538 52.037 -0.056 0.000 0.633 135 A CB -0.718 18.255 19.000 -0.045 0.000 0.819 135 A HN 0.283 nan 8.150 nan 0.000 0.448 136 A N -0.235 122.556 122.820 -0.049 0.000 1.902 136 A HA -0.185 4.135 4.320 0.001 0.000 0.217 136 A C 1.795 179.358 177.584 -0.035 0.000 1.181 136 A CA 1.876 53.889 52.037 -0.039 0.000 0.623 136 A CB -0.578 18.398 19.000 -0.039 0.000 0.818 136 A HN 0.480 nan 8.150 nan 0.000 0.443 137 D N 0.084 120.460 120.400 -0.040 0.000 2.117 137 D HA -0.051 4.590 4.640 0.001 0.000 0.197 137 D C 2.206 178.496 176.300 -0.018 0.000 0.987 137 D CA 1.500 55.483 54.000 -0.029 0.000 0.829 137 D CB -0.411 40.368 40.800 -0.035 0.000 0.961 137 D HN 0.428 nan 8.370 nan 0.000 0.460 138 A N 0.949 123.755 122.820 -0.023 0.000 1.969 138 A HA 0.000 4.320 4.320 0.001 0.000 0.218 138 A C 2.293 179.878 177.584 0.003 0.000 1.169 138 A CA 1.919 53.949 52.037 -0.011 0.000 0.635 138 A CB -0.508 18.481 19.000 -0.018 0.000 0.810 138 A HN 0.229 nan 8.150 nan 0.000 0.445 139 A N -0.267 122.554 122.820 0.001 0.000 1.898 139 A HA -0.137 4.183 4.320 0.001 0.000 0.216 139 A C 2.245 179.857 177.584 0.048 0.000 1.181 139 A CA 1.601 53.648 52.037 0.018 0.000 0.620 139 A CB -0.481 18.520 19.000 0.002 0.000 0.819 139 A HN 0.535 nan 8.150 nan 0.000 0.442 140 R N -0.374 120.141 120.500 0.026 0.000 2.081 140 R HA -0.107 4.233 4.340 0.001 0.000 0.235 140 R C 2.312 178.676 176.300 0.108 0.000 1.131 140 R CA 1.401 57.529 56.100 0.046 0.000 0.960 140 R CB -0.396 29.901 30.300 -0.006 0.000 0.856 140 R HN 0.448 nan 8.270 nan 0.000 0.436 141 A N 0.116 122.971 122.820 0.057 0.000 1.865 141 A HA -0.159 4.161 4.320 0.001 0.000 0.217 141 A C 2.177 179.789 177.584 0.047 0.000 1.191 141 A CA 2.150 54.214 52.037 0.045 0.000 0.623 141 A CB -1.082 17.929 19.000 0.018 0.000 0.826 141 A HN 0.466 nan 8.150 nan 0.000 0.444 142 T N -1.336 113.245 114.554 0.045 0.000 2.699 142 T HA -0.233 4.117 4.350 0.001 0.000 0.268 142 T C 1.752 176.480 174.700 0.047 0.000 1.036 142 T CA 1.780 63.899 62.100 0.032 0.000 1.147 142 T CB -0.523 68.362 68.868 0.028 0.000 0.862 142 T HN 0.597 nan 8.240 nan 0.000 0.446 143 Y N 2.245 122.529 120.300 -0.027 0.000 2.128 143 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 143 Y C 2.575 178.455 175.900 -0.033 0.000 1.154 143 Y CA 1.640 59.723 58.100 -0.028 0.000 1.149 143 Y CB -0.483 37.962 38.460 -0.026 0.000 0.976 143 Y HN 0.128 nan 8.280 nan 0.000 0.505 144 S N 0.012 115.709 115.700 -0.005 0.000 2.383 144 S HA -0.202 4.268 4.470 0.001 0.000 0.227 144 S C 1.894 176.412 174.600 -0.136 0.000 1.026 144 S CA 1.215 59.360 58.200 -0.091 0.000 0.981 144 S CB -0.401 62.827 63.200 0.046 0.000 0.818 144 S HN 0.655 nan 8.310 nan 0.000 0.472 145 E N 1.355 121.502 120.200 -0.088 0.000 2.038 145 E HA -0.166 4.184 4.350 0.001 0.000 0.195 145 E C 1.977 178.497 176.600 -0.133 0.000 1.000 145 E CA 1.098 57.444 56.400 -0.089 0.000 0.803 145 E CB -0.228 29.440 29.700 -0.054 0.000 0.750 145 E HN 0.411 nan 8.360 nan 0.000 0.448 146 L N 0.499 121.627 121.223 -0.157 0.000 2.046 146 L HA -0.200 4.141 4.340 0.001 0.000 0.208 146 L C 2.727 179.442 176.870 -0.259 0.000 1.077 146 L CA 0.706 55.434 54.840 -0.186 0.000 0.747 146 L CB -0.443 41.519 42.059 -0.161 0.000 0.896 146 L HN 0.301 nan 8.230 nan 0.000 0.432 147 L N 0.099 121.104 121.223 -0.363 0.000 1.994 147 L HA -0.170 4.170 4.340 0.001 0.000 0.208 147 L C 2.632 179.355 176.870 -0.245 0.000 1.071 147 L CA 2.120 56.739 54.840 -0.367 0.000 0.745 147 L CB -0.777 40.968 42.059 -0.523 0.000 0.892 147 L HN 0.145 nan 8.230 nan 0.000 0.431 148 A N -0.546 122.156 122.820 -0.196 0.000 1.883 148 A HA -0.256 4.065 4.320 0.001 0.000 0.217 148 A C 2.355 179.850 177.584 -0.149 0.000 1.186 148 A CA 2.156 54.109 52.037 -0.139 0.000 0.624 148 A CB -0.597 18.341 19.000 -0.102 0.000 0.822 148 A HN 0.538 nan 8.150 nan 0.000 0.444 149 K N -0.656 119.648 120.400 -0.161 0.000 2.057 149 K HA -0.054 4.266 4.320 0.001 0.000 0.207 149 K C 1.897 178.348 176.600 -0.248 0.000 1.049 149 K CA 1.381 57.568 56.287 -0.166 0.000 0.931 149 K CB -0.372 32.042 32.500 -0.143 0.000 0.714 149 K HN 0.445 nan 8.250 nan 0.000 0.440 150 L N 1.116 122.140 121.223 -0.332 0.000 2.017 150 L HA -0.204 4.137 4.340 0.001 0.000 0.208 150 L C 2.250 178.733 176.870 -0.645 0.000 1.073 150 L CA 1.450 55.930 54.840 -0.600 0.000 0.745 150 L CB -0.289 41.420 42.059 -0.583 0.000 0.894 150 L HN 0.203 nan 8.230 nan 0.000 0.432 151 E N -0.166 119.837 120.200 -0.328 0.000 2.118 151 E HA -0.253 4.098 4.350 0.001 0.000 0.195 151 E C 2.270 178.812 176.600 -0.097 0.000 0.992 151 E CA 1.129 57.441 56.400 -0.147 0.000 0.804 151 E CB -0.216 29.438 29.700 -0.077 0.000 0.741 151 E HN 0.532 nan 8.360 nan 0.000 0.458 152 A N 1.750 124.496 122.820 -0.123 0.000 1.858 152 A HA -0.250 4.070 4.320 0.001 0.000 0.216 152 A C 2.398 179.943 177.584 -0.065 0.000 1.190 152 A CA 2.654 54.645 52.037 -0.076 0.000 0.617 152 A CB -1.038 17.915 19.000 -0.079 0.000 0.827 152 A HN 0.272 nan 8.150 nan 0.000 0.443 153 K N -1.370 118.944 120.400 -0.143 0.000 2.211 153 K HA -0.067 4.254 4.320 0.001 0.000 0.204 153 K C 1.388 178.050 176.600 0.103 0.000 1.047 153 K CA 1.730 57.962 56.287 -0.090 0.000 0.935 153 K CB -0.942 31.440 32.500 -0.197 0.000 0.728 153 K HN 0.487 nan 8.250 nan 0.000 0.452 154 F N 0.145 120.084 119.950 -0.018 0.000 2.765 154 F HA 0.429 4.956 4.527 0.001 0.000 0.302 154 F C 2.469 178.262 175.800 -0.012 0.000 1.111 154 F CA -0.874 57.117 58.000 -0.015 0.000 1.359 154 F CB -0.722 38.269 39.000 -0.016 0.000 1.097 154 F HN 0.235 nan 8.300 nan 0.000 0.577 155 A N -0.069 122.841 122.820 0.149 0.000 1.978 155 A HA -0.188 4.132 4.320 0.001 0.000 0.220 155 A C 1.865 179.488 177.584 0.065 0.000 1.170 155 A CA 2.089 54.176 52.037 0.083 0.000 0.636 155 A CB -0.441 18.584 19.000 0.043 0.000 0.810 155 A HN 0.204 nan 8.150 nan 0.000 0.448 156 D N -1.094 119.344 120.400 0.064 0.000 2.349 156 D HA 0.232 4.873 4.640 0.001 0.000 0.214 156 D C 1.159 177.475 176.300 0.026 0.000 1.063 156 D CA 0.849 54.872 54.000 0.039 0.000 0.847 156 D CB -0.181 40.637 40.800 0.031 0.000 0.933 156 D HN 0.633 nan 8.370 nan 0.000 0.513 157 Q N 2.239 122.057 119.800 0.030 0.000 2.373 157 Q HA 0.358 4.699 4.340 0.001 0.000 0.255 157 Q C -2.264 173.721 176.000 -0.026 0.000 0.980 157 Q CA -1.341 54.452 55.803 -0.018 0.000 0.882 157 Q CB -0.677 28.014 28.738 -0.080 0.000 1.249 157 Q HN 0.039 nan 8.270 nan 0.000 0.438 158 P HA 0.190 nan 4.420 nan 0.000 0.274 158 P C -0.614 176.663 177.300 -0.038 0.000 1.231 158 P CA -0.279 62.803 63.100 -0.030 0.000 0.790 158 P CB 0.569 32.251 31.700 -0.031 0.000 0.951 159 N N 0.153 118.840 118.700 -0.023 0.000 2.531 159 N HA -0.155 4.586 4.740 0.001 0.000 0.279 159 N C 0.792 176.293 175.510 -0.014 0.000 1.267 159 N CA 0.727 53.765 53.050 -0.020 0.000 0.663 159 N CB -0.995 37.474 38.487 -0.030 0.000 0.886 159 N HN 0.551 nan 8.380 nan 0.000 0.544 160 A N 3.334 126.156 122.820 0.003 0.000 2.015 160 A HA -0.087 4.234 4.320 0.001 0.000 0.219 160 A C 2.242 179.841 177.584 0.025 0.000 1.163 160 A CA 1.098 53.147 52.037 0.020 0.000 0.646 160 A CB -0.045 18.969 19.000 0.024 0.000 0.806 160 A HN 0.591 nan 8.150 nan 0.000 0.448 161 I N 0.112 120.692 120.570 0.016 0.000 2.142 161 I HA -0.259 3.911 4.170 0.001 0.000 0.240 161 I C 3.133 179.261 176.117 0.019 0.000 1.078 161 I CA 1.718 63.030 61.300 0.019 0.000 1.343 161 I CB -1.732 36.276 38.000 0.014 0.000 1.046 161 I HN 0.354 nan 8.210 nan 0.000 0.405 162 L N 0.938 122.162 121.223 0.002 0.000 2.042 162 L HA -0.215 4.126 4.340 0.001 0.000 0.210 162 L C 3.111 179.974 176.870 -0.012 0.000 1.076 162 L CA 3.261 58.094 54.840 -0.012 0.000 0.749 162 L CB -2.325 39.711 42.059 -0.039 0.000 0.893 162 L HN 0.395 nan 8.230 nan 0.000 0.432 163 R N -0.353 120.141 120.500 -0.010 0.000 2.096 163 R HA -0.108 4.232 4.340 0.001 0.000 0.235 163 R C 2.511 178.923 176.300 0.187 0.000 1.127 163 R CA 1.571 57.693 56.100 0.036 0.000 0.968 163 R CB -1.143 29.198 30.300 0.067 0.000 0.861 163 R HN 0.826 nan 8.270 nan 0.000 0.440 164 R N 0.315 120.884 120.500 0.114 0.000 2.081 164 R HA -0.096 4.244 4.340 0.001 0.000 0.235 164 R C 2.285 178.642 176.300 0.096 0.000 1.131 164 R CA 1.924 58.083 56.100 0.099 0.000 0.960 164 R CB -0.195 30.141 30.300 0.060 0.000 0.856 164 R HN 0.495 nan 8.270 nan 0.000 0.436 165 K N -0.267 120.179 120.400 0.077 0.000 2.026 165 K HA -0.200 4.121 4.320 0.001 0.000 0.208 165 K C 2.559 179.215 176.600 0.094 0.000 1.048 165 K CA 1.986 58.317 56.287 0.073 0.000 0.929 165 K CB -0.204 32.326 32.500 0.051 0.000 0.713 165 K HN 0.339 nan 8.250 nan 0.000 0.439 166 Q N 0.646 120.508 119.800 0.105 0.000 2.124 166 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 166 Q C 2.081 178.241 176.000 0.267 0.000 0.977 166 Q CA 1.716 57.607 55.803 0.147 0.000 0.850 166 Q CB -0.773 28.000 28.738 0.057 0.000 0.901 166 Q HN 0.485 nan 8.270 nan 0.000 0.429 167 A N 1.004 124.006 122.820 0.303 0.000 1.877 167 A HA -0.169 4.152 4.320 0.001 0.000 0.216 167 A C 2.359 179.962 177.584 0.031 0.000 1.186 167 A CA 1.476 53.595 52.037 0.136 0.000 0.620 167 A CB -0.362 18.659 19.000 0.035 0.000 0.822 167 A HN 0.615 nan 8.150 nan 0.000 0.443 168 R N -1.116 119.421 120.500 0.063 0.000 2.081 168 R HA -0.188 4.152 4.340 0.001 0.000 0.235 168 R C 2.516 178.901 176.300 0.142 0.000 1.131 168 R CA 1.710 57.870 56.100 0.100 0.000 0.960 168 R CB -0.280 30.098 30.300 0.130 0.000 0.856 168 R HN 0.649 nan 8.270 nan 0.000 0.436 169 Q N 0.763 120.633 119.800 0.117 0.000 2.084 169 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 169 Q C 1.852 177.912 176.000 0.100 0.000 0.978 169 Q CA 2.093 57.960 55.803 0.107 0.000 0.844 169 Q CB -0.242 28.549 28.738 0.089 0.000 0.898 169 Q HN 0.315 nan 8.270 nan 0.000 0.426 170 A N 0.288 123.162 122.820 0.091 0.000 1.898 170 A HA 0.066 4.387 4.320 0.001 0.000 0.216 170 A C 2.302 179.910 177.584 0.041 0.000 1.181 170 A CA 1.708 53.785 52.037 0.066 0.000 0.620 170 A CB -1.144 17.898 19.000 0.071 0.000 0.819 170 A HN 0.525 nan 8.150 nan 0.000 0.442 171 A N -0.449 122.377 122.820 0.009 0.000 1.972 171 A HA 0.020 4.340 4.320 0.001 0.000 0.219 171 A C 2.381 180.088 177.584 0.205 0.000 1.169 171 A CA 2.229 54.241 52.037 -0.041 0.000 0.635 171 A CB -0.828 17.932 19.000 -0.400 0.000 0.810 171 A HN 0.727 nan 8.150 nan 0.000 0.446 172 R N -0.586 120.089 120.500 0.292 0.000 2.316 172 R HA 0.380 4.720 4.340 0.001 0.000 0.202 172 R C 2.217 178.591 176.300 0.125 0.000 1.029 172 R CA 1.606 57.862 56.100 0.260 0.000 1.018 172 R CB -1.741 28.665 30.300 0.176 0.000 0.888 172 R HN 0.944 nan 8.270 nan 0.000 0.471 173 A N 0.886 123.763 122.820 0.096 0.000 2.009 173 A HA -0.031 4.289 4.320 0.001 0.000 0.222 173 A C 1.722 179.333 177.584 0.045 0.000 1.175 173 A CA 1.798 53.868 52.037 0.054 0.000 0.651 173 A CB -1.094 17.930 19.000 0.039 0.000 0.815 173 A HN 0.981 nan 8.150 nan 0.000 0.459 177 N N 0.151 118.836 118.700 -0.025 0.000 2.184 177 N HA -0.136 4.604 4.740 0.001 0.000 0.190 177 N C 1.522 177.021 175.510 -0.020 0.000 1.011 177 N CA 1.913 54.947 53.050 -0.026 0.000 0.867 177 N CB -0.396 38.075 38.487 -0.027 0.000 0.993 177 N HN 0.571 nan 8.380 nan 0.000 0.433 178 A N -0.142 122.667 122.820 -0.019 0.000 2.206 178 A HA 0.050 4.371 4.320 0.001 0.000 0.211 178 A C 0.839 178.412 177.584 -0.017 0.000 1.158 178 A CA 0.210 52.236 52.037 -0.017 0.000 0.761 178 A CB -0.495 18.494 19.000 -0.018 0.000 0.801 178 A HN 0.148 nan 8.150 nan 0.000 0.473 179 T N 1.852 116.395 114.554 -0.018 0.000 2.891 179 T HA 0.004 4.354 4.350 0.001 0.000 0.296 179 T C 0.231 174.925 174.700 -0.010 0.000 1.025 179 T CA 0.262 62.353 62.100 -0.015 0.000 1.149 179 T CB 0.228 69.085 68.868 -0.017 0.000 1.007 179 T HN 0.531 nan 8.240 nan 0.000 0.528 180 E N 1.459 121.656 120.200 -0.006 0.000 2.384 180 E HA 0.172 4.523 4.350 0.001 0.000 0.266 180 E C 0.072 176.666 176.600 -0.011 0.000 1.012 180 E CA 0.091 56.484 56.400 -0.012 0.000 0.901 180 E CB 0.708 30.403 29.700 -0.008 0.000 0.967 180 E HN 0.613 nan 8.360 nan 0.000 0.435 181 T N 3.159 117.694 114.554 -0.031 0.000 2.864 181 T HA 0.626 4.976 4.350 0.001 0.000 0.289 181 T C -1.124 173.530 174.700 -0.077 0.000 1.082 181 T CA -0.667 61.408 62.100 -0.042 0.000 1.009 181 T CB 0.945 69.797 68.868 -0.025 0.000 1.234 181 T HN 0.489 nan 8.240 nan 0.000 0.526 182 R N 1.022 121.475 120.500 -0.079 0.000 2.725 182 R HA 0.787 5.128 4.340 0.001 0.000 0.277 182 R C -1.358 174.931 176.300 -0.018 0.000 0.987 182 R CA -0.879 55.156 56.100 -0.109 0.000 0.901 182 R CB 2.276 32.511 30.300 -0.109 0.000 1.207 182 R HN 0.632 nan 8.270 nan 0.000 0.463 183 I N 1.160 121.728 120.570 -0.004 0.000 2.722 183 I HA 0.248 4.419 4.170 0.001 0.000 0.292 183 I C -1.398 174.853 176.117 0.223 0.000 1.267 183 I CA -0.971 60.395 61.300 0.109 0.000 1.036 183 I CB 2.356 40.391 38.000 0.058 0.000 1.281 183 I HN 0.319 nan 8.210 nan 0.000 0.423 184 V N 7.499 127.578 119.914 0.275 0.000 2.406 184 V HA 0.383 4.503 4.120 0.001 0.000 0.272 184 V C -0.249 176.000 176.094 0.259 0.000 1.043 184 V CA -0.386 62.087 62.300 0.287 0.000 0.915 184 V CB 1.296 33.245 31.823 0.209 0.000 0.988 184 V HN 0.412 nan 8.190 nan 0.000 0.466 185 V N 4.414 124.507 119.914 0.298 0.000 2.448 185 V HA 0.549 4.670 4.120 0.001 0.000 0.295 185 V C 0.113 176.400 176.094 0.321 0.000 1.025 185 V CA -0.298 62.166 62.300 0.273 0.000 0.859 185 V CB 2.115 34.113 31.823 0.290 0.000 0.988 185 V HN 0.913 nan 8.190 nan 0.000 0.431 186 T N 3.359 118.008 114.554 0.159 0.000 2.848 186 T HA 0.794 5.144 4.350 0.001 0.000 0.285 186 T C 0.113 174.821 174.700 0.012 0.000 0.995 186 T CA -0.480 61.718 62.100 0.163 0.000 0.970 186 T CB 1.759 70.660 68.868 0.055 0.000 0.976 186 T HN 1.047 nan 8.240 nan 0.000 0.441 187 G N 2.163 110.949 108.800 -0.023 0.000 2.690 187 G HA2 0.577 4.538 3.960 0.001 0.000 0.293 187 G HA3 0.577 4.538 3.960 0.001 0.000 0.293 187 G C -0.931 173.864 174.900 -0.176 0.000 1.399 187 G CA -1.065 43.688 45.100 -0.580 0.000 0.890 187 G HN 0.745 nan 8.290 nan 0.000 0.485 188 N N -0.943 117.612 118.700 -0.242 0.000 2.408 188 N HA 0.201 4.941 4.740 0.001 0.000 0.260 188 N C 0.708 176.374 175.510 0.261 0.000 1.242 188 N CA -0.606 52.434 53.050 -0.016 0.000 0.959 188 N CB 0.671 39.088 38.487 -0.115 0.000 1.201 188 N HN 0.366 nan 8.380 nan 0.000 0.511 189 Y N -0.742 119.721 120.300 0.272 0.000 2.207 189 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 189 Y C 2.487 178.553 175.900 0.277 0.000 1.156 189 Y CA 1.124 59.466 58.100 0.403 0.000 1.182 189 Y CB -0.596 38.005 38.460 0.235 0.000 0.979 189 Y HN 0.653 nan 8.280 nan 0.000 0.521 190 R N 0.051 120.711 120.500 0.267 0.000 2.075 190 R HA -0.111 4.230 4.340 0.001 0.000 0.232 190 R C 2.352 178.721 176.300 0.114 0.000 1.126 190 R CA 1.148 57.331 56.100 0.138 0.000 0.963 190 R CB -0.254 30.061 30.300 0.024 0.000 0.858 190 R HN 0.257 nan 8.270 nan 0.000 0.435 191 A N 0.032 122.828 122.820 -0.040 0.000 1.898 191 A HA -0.155 4.165 4.320 0.001 0.000 0.216 191 A C 1.864 179.529 177.584 0.134 0.000 1.181 191 A CA 1.082 52.982 52.037 -0.228 0.000 0.620 191 A CB -0.967 17.423 19.000 -1.016 0.000 0.819 191 A HN 0.561 nan 8.150 nan 0.000 0.442 192 W N -0.176 121.340 121.300 0.360 0.000 2.338 192 W HA -0.169 4.491 4.660 0.001 0.000 0.304 192 W C 2.667 179.514 176.519 0.546 0.000 1.212 192 W CA 1.384 59.085 57.345 0.593 0.000 1.264 192 W CB -0.156 29.662 29.460 0.597 0.000 1.142 192 W HN 0.242 nan 8.180 nan 0.000 0.512 193 R N -0.997 119.933 120.500 0.717 0.000 2.091 193 R HA -0.218 4.122 4.340 0.001 0.000 0.238 193 R C 1.931 178.515 176.300 0.474 0.000 1.136 193 R CA 1.945 58.383 56.100 0.564 0.000 0.959 193 R CB -0.793 29.728 30.300 0.368 0.000 0.856 193 R HN 0.290 nan 8.270 nan 0.000 0.437 194 H N -0.301 118.960 119.070 0.319 0.000 2.395 194 H HA -0.122 4.435 4.556 0.001 0.000 0.299 194 H C 1.705 177.199 175.328 0.278 0.000 1.070 194 H CA 1.572 57.776 56.048 0.260 0.000 1.356 194 H CB -0.152 29.737 29.762 0.212 0.000 1.401 194 H HN 0.165 nan 8.280 nan 0.000 0.524 195 F N 0.608 120.652 119.950 0.157 0.000 2.095 195 F HA -0.158 4.369 4.527 0.000 0.000 0.298 195 F C 1.992 177.753 175.800 -0.065 0.000 1.104 195 F CA 1.682 59.617 58.000 -0.108 0.000 1.232 195 F CB -0.606 38.362 39.000 -0.054 0.000 0.987 195 F HN 0.202 nan 8.300 nan 0.000 0.475 196 I N 0.522 121.029 120.570 -0.105 0.000 2.142 196 I HA -0.194 3.977 4.170 0.001 0.000 0.240 196 I C 2.045 178.025 176.117 -0.227 0.000 1.078 196 I CA 0.626 61.718 61.300 -0.347 0.000 1.343 196 I CB -1.281 36.432 38.000 -0.479 0.000 1.046 196 I HN 0.232 nan 8.210 nan 0.000 0.405 200 A N 1.939 124.603 122.820 -0.260 0.000 2.412 200 A HA 0.294 4.615 4.320 0.001 0.000 0.253 200 A C 0.638 178.183 177.584 -0.064 0.000 1.334 200 A CA 0.340 52.279 52.037 -0.164 0.000 0.929 200 A CB -0.312 18.578 19.000 -0.183 0.000 0.983 200 A HN 0.248 nan 8.150 nan 0.000 0.508 201 S N -1.804 113.869 115.700 -0.044 0.000 2.718 201 S HA 0.418 4.888 4.470 0.001 0.000 0.300 201 S C 0.626 175.251 174.600 0.042 0.000 1.117 201 S CA -0.323 57.882 58.200 0.008 0.000 1.002 201 S CB 1.070 64.270 63.200 0.000 0.000 1.092 201 S HN 0.350 nan 8.310 nan 0.000 0.542 202 E N -0.043 120.206 120.200 0.082 0.000 2.130 202 E HA -0.233 4.118 4.350 0.001 0.000 0.196 202 E C 1.470 178.136 176.600 0.111 0.000 0.998 202 E CA 1.753 58.209 56.400 0.094 0.000 0.806 202 E CB -0.323 29.446 29.700 0.115 0.000 0.738 202 E HN 0.730 nan 8.360 nan 0.000 0.459 203 H N -0.047 119.016 119.070 -0.012 0.000 2.387 203 H HA 0.054 4.611 4.556 0.001 0.000 0.299 203 H C 0.459 175.779 175.328 -0.013 0.000 1.090 203 H CA 0.901 56.943 56.048 -0.010 0.000 1.332 203 H CB -0.263 29.496 29.762 -0.006 0.000 1.386 203 H HN 0.098 nan 8.280 nan 0.000 0.516 204 A N 1.620 124.499 122.820 0.098 0.000 2.462 204 A HA 0.147 4.467 4.320 0.001 0.000 0.243 204 A C 0.034 177.624 177.584 0.011 0.000 1.076 204 A CA -0.153 51.905 52.037 0.035 0.000 0.773 204 A CB -0.203 18.791 19.000 -0.010 0.000 1.010 204 A HN 0.558 nan 8.150 nan 0.000 0.493 205 D N 1.119 121.524 120.400 0.008 0.000 2.378 205 D HA 0.093 4.734 4.640 0.001 0.000 0.238 205 D C 0.854 177.149 176.300 -0.009 0.000 1.180 205 D CA 0.050 54.050 54.000 -0.001 0.000 0.895 205 D CB 0.714 41.517 40.800 0.005 0.000 1.192 205 D HN 0.295 nan 8.370 nan 0.000 0.438 206 V N 0.654 120.561 119.914 -0.012 0.000 2.427 206 V HA -0.199 3.922 4.120 0.001 0.000 0.248 206 V C 1.973 178.056 176.094 -0.019 0.000 1.051 206 V CA 2.124 64.414 62.300 -0.017 0.000 1.048 206 V CB -0.676 31.137 31.823 -0.016 0.000 0.666 206 V HN 0.732 nan 8.190 nan 0.000 0.456 207 E N -0.316 119.877 120.200 -0.012 0.000 2.051 207 E HA -0.230 4.121 4.350 0.001 0.000 0.192 207 E C 2.193 178.790 176.600 -0.005 0.000 0.991 207 E CA 1.950 58.344 56.400 -0.010 0.000 0.799 207 E CB -0.206 29.491 29.700 -0.005 0.000 0.748 207 E HN 0.716 nan 8.360 nan 0.000 0.449 208 I N 0.506 121.079 120.570 0.005 0.000 2.439 208 I HA -0.215 3.955 4.170 0.001 0.000 0.251 208 I C 2.689 178.781 176.117 -0.042 0.000 1.139 208 I CA 0.622 61.933 61.300 0.019 0.000 1.438 208 I CB -0.059 37.971 38.000 0.050 0.000 1.085 208 I HN 0.063 nan 8.210 nan 0.000 0.427 209 R N 0.779 121.244 120.500 -0.058 0.000 2.083 209 R HA -0.261 4.080 4.340 0.001 0.000 0.237 209 R C 2.518 178.767 176.300 -0.086 0.000 1.137 209 R CA 1.922 57.969 56.100 -0.089 0.000 0.951 209 R CB -0.336 29.929 30.300 -0.058 0.000 0.851 209 R HN 0.282 nan 8.270 nan 0.000 0.434 210 R N 0.387 120.853 120.500 -0.057 0.000 2.103 210 R HA -0.188 4.152 4.340 0.001 0.000 0.242 210 R C 2.341 178.601 176.300 -0.067 0.000 1.142 210 R CA 1.792 57.858 56.100 -0.057 0.000 0.960 210 R CB -0.380 29.894 30.300 -0.043 0.000 0.858 210 R HN 0.282 nan 8.270 nan 0.000 0.439 211 L N 0.338 121.535 121.223 -0.043 0.000 2.027 211 L HA 0.015 4.356 4.340 0.001 0.000 0.206 211 L C 2.225 179.085 176.870 -0.017 0.000 1.074 211 L CA 2.171 56.999 54.840 -0.020 0.000 0.745 211 L CB -0.696 41.399 42.059 0.060 0.000 0.898 211 L HN 0.209 nan 8.230 nan 0.000 0.433 212 A N -0.193 122.596 122.820 -0.052 0.000 1.930 212 A HA -0.124 4.197 4.320 0.001 0.000 0.217 212 A C 2.158 179.630 177.584 -0.187 0.000 1.175 212 A CA 1.739 53.672 52.037 -0.173 0.000 0.627 212 A CB -0.759 17.903 19.000 -0.564 0.000 0.815 212 A HN 0.452 nan 8.150 nan 0.000 0.443 213 I N 0.019 120.490 120.570 -0.165 0.000 2.286 213 I HA -0.186 3.984 4.170 0.001 0.000 0.248 213 I C 2.413 178.433 176.117 -0.162 0.000 1.115 213 I CA 1.992 63.202 61.300 -0.149 0.000 1.392 213 I CB -1.195 36.742 38.000 -0.104 0.000 1.065 213 I HN 0.483 nan 8.210 nan 0.000 0.418 214 E N 0.682 120.783 120.200 -0.164 0.000 2.072 214 E HA -0.144 4.206 4.350 0.001 0.000 0.190 214 E C 2.390 178.806 176.600 -0.307 0.000 0.982 214 E CA 1.353 57.636 56.400 -0.195 0.000 0.803 214 E CB -0.257 29.338 29.700 -0.174 0.000 0.755 214 E HN 0.425 nan 8.360 nan 0.000 0.453 215 C N 0.347 119.415 119.300 -0.388 0.000 2.413 215 C HA -0.090 4.370 4.460 0.001 0.000 0.276 215 C C 2.579 177.278 174.990 -0.485 0.000 1.248 215 C CA 0.818 59.451 59.018 -0.641 0.000 1.742 215 C CB -1.228 26.170 27.740 -0.571 0.000 2.017 215 C HN 0.551 nan 8.230 nan 0.000 0.481 216 L N 1.663 122.667 121.223 -0.365 0.000 2.012 216 L HA -0.156 4.185 4.340 0.001 0.000 0.210 216 L C 2.685 179.374 176.870 -0.302 0.000 1.073 216 L CA 2.022 56.634 54.840 -0.380 0.000 0.748 216 L CB -0.904 40.973 42.059 -0.304 0.000 0.891 216 L HN 0.281 nan 8.230 nan 0.000 0.431 217 R N -0.904 119.468 120.500 -0.213 0.000 2.096 217 R HA -0.233 4.107 4.340 0.001 0.000 0.240 217 R C 2.339 178.556 176.300 -0.138 0.000 1.139 217 R CA 2.383 58.398 56.100 -0.142 0.000 0.952 217 R CB -0.293 29.940 30.300 -0.113 0.000 0.854 217 R HN 0.607 nan 8.270 nan 0.000 0.436 218 Q N -0.136 119.570 119.800 -0.156 0.000 2.123 218 Q HA -0.082 4.259 4.340 0.001 0.000 0.199 218 Q C 2.290 178.221 176.000 -0.115 0.000 0.966 218 Q CA 1.103 56.861 55.803 -0.074 0.000 0.845 218 Q CB 0.069 28.830 28.738 0.039 0.000 0.907 218 Q HN 0.388 nan 8.270 nan 0.000 0.439 219 L N 0.164 121.213 121.223 -0.291 0.000 2.046 219 L HA -0.174 4.167 4.340 0.001 0.000 0.208 219 L C 2.519 179.151 176.870 -0.397 0.000 1.077 219 L CA 1.054 55.565 54.840 -0.547 0.000 0.747 219 L CB -0.592 40.695 42.059 -1.288 0.000 0.896 219 L HN 0.191 nan 8.230 nan 0.000 0.432 220 A N 0.003 122.649 122.820 -0.290 0.000 1.940 220 A HA -0.207 4.114 4.320 0.001 0.000 0.219 220 A C 2.519 180.108 177.584 0.008 0.000 1.176 220 A CA 1.832 53.850 52.037 -0.033 0.000 0.631 220 A CB -0.696 18.304 19.000 -0.001 0.000 0.814 220 A HN 0.424 nan 8.150 nan 0.000 0.446 221 A N -0.135 122.669 122.820 -0.026 0.000 1.858 221 A HA -0.021 4.299 4.320 0.001 0.000 0.216 221 A C 2.268 179.868 177.584 0.027 0.000 1.190 221 A CA 2.267 54.307 52.037 0.005 0.000 0.617 221 A CB -1.196 17.802 19.000 -0.003 0.000 0.827 221 A HN 0.949 nan 8.150 nan 0.000 0.443 222 V N -3.402 116.523 119.914 0.018 0.000 2.548 222 V HA 0.331 4.452 4.120 0.001 0.000 0.249 222 V C 1.347 177.505 176.094 0.107 0.000 1.055 222 V CA 1.107 63.444 62.300 0.061 0.000 1.065 222 V CB -1.218 30.641 31.823 0.060 0.000 0.681 222 V HN 0.832 nan 8.190 nan 0.000 0.462 223 A N 0.100 122.981 122.820 0.102 0.000 3.082 223 A HA 0.702 5.022 4.320 0.001 0.000 0.328 223 A C -1.701 175.983 177.584 0.167 0.000 1.089 223 A CA -0.967 51.144 52.037 0.123 0.000 0.802 223 A CB 0.752 19.749 19.000 -0.005 0.000 1.138 223 A HN 0.273 nan 8.150 nan 0.000 0.474 224 P HA -0.199 nan 4.420 nan 0.000 0.215 224 P C 1.816 179.190 177.300 0.123 0.000 1.153 224 P CA 2.223 65.400 63.100 0.128 0.000 0.853 224 P CB 0.328 32.083 31.700 0.091 0.000 0.788 225 A N -0.687 122.188 122.820 0.092 0.000 1.930 225 A HA -0.131 4.189 4.320 0.001 0.000 0.217 225 A C 2.311 179.907 177.584 0.020 0.000 1.175 225 A CA 1.652 53.728 52.037 0.066 0.000 0.627 225 A CB -1.670 17.374 19.000 0.074 0.000 0.815 225 A HN 0.043 nan 8.150 nan 0.000 0.443 226 V N -1.759 118.126 119.914 -0.048 0.000 2.490 226 V HA -0.181 3.940 4.120 0.001 0.000 0.250 226 V C 1.745 177.577 176.094 -0.437 0.000 1.061 226 V CA 1.715 63.839 62.300 -0.293 0.000 1.064 226 V CB -0.803 30.670 31.823 -0.583 0.000 0.670 226 V HN 0.582 nan 8.190 nan 0.000 0.461 227 F N -0.617 119.375 119.950 0.069 0.000 2.678 227 F HA 0.487 5.015 4.527 0.002 0.000 0.305 227 F C 1.973 177.904 175.800 0.218 0.000 1.090 227 F CA 0.375 58.487 58.000 0.188 0.000 1.272 227 F CB -0.376 38.667 39.000 0.072 0.000 1.060 227 F HN 0.008 nan 8.300 nan 0.000 0.576 228 A N 0.846 123.801 122.820 0.224 0.000 1.933 228 A HA -0.252 4.069 4.320 0.001 0.000 0.218 228 A C 1.738 179.397 177.584 0.126 0.000 1.175 228 A CA 2.168 54.299 52.037 0.156 0.000 0.628 228 A CB -0.931 18.124 19.000 0.092 0.000 0.814 228 A HN 0.490 nan 8.150 nan 0.000 0.444 229 D N -1.701 118.738 120.400 0.066 0.000 2.350 229 D HA -0.018 4.622 4.640 0.001 0.000 0.216 229 D C 0.095 176.320 176.300 -0.125 0.000 0.968 229 D CA 0.257 54.223 54.000 -0.057 0.000 0.894 229 D CB -0.432 40.280 40.800 -0.147 0.000 0.909 229 D HN 0.378 nan 8.370 nan 0.000 0.520 230 F N 0.881 120.872 119.950 0.067 0.000 2.438 230 F HA 0.365 4.892 4.527 0.001 0.000 0.356 230 F C 0.656 176.482 175.800 0.044 0.000 1.099 230 F CA -0.660 57.377 58.000 0.062 0.000 1.185 230 F CB 1.087 40.145 39.000 0.097 0.000 1.115 230 F HN -0.217 nan 8.300 nan 0.000 0.526 231 E N 2.214 122.523 120.200 0.182 0.000 2.158 231 E HA 0.477 4.828 4.350 0.001 0.000 0.271 231 E C -1.348 175.316 176.600 0.106 0.000 0.911 231 E CA -0.565 55.904 56.400 0.115 0.000 0.767 231 E CB 1.409 31.146 29.700 0.061 0.000 1.120 231 E HN 0.322 nan 8.360 nan 0.000 0.405 232 V N 4.459 124.419 119.914 0.077 0.000 2.432 232 V HA 0.374 4.494 4.120 0.001 0.000 0.271 232 V C 0.124 176.237 176.094 0.031 0.000 1.046 232 V CA -0.293 62.035 62.300 0.046 0.000 0.945 232 V CB 0.905 32.742 31.823 0.023 0.000 0.992 232 V HN 0.848 nan 8.190 nan 0.000 0.471 233 T N 0.653 115.222 114.554 0.026 0.000 2.887 233 T HA 0.627 4.977 4.350 0.001 0.000 0.288 233 T C -0.150 174.556 174.700 0.010 0.000 1.021 233 T CA -0.595 61.516 62.100 0.018 0.000 1.000 233 T CB 1.746 70.626 68.868 0.020 0.000 1.034 233 T HN 0.736 nan 8.240 nan 0.000 0.467 234 T N 1.760 116.318 114.554 0.006 0.000 2.845 234 T HA 0.618 4.969 4.350 0.001 0.000 0.288 234 T C 0.167 174.868 174.700 0.003 0.000 0.980 234 T CA -0.928 61.173 62.100 0.002 0.000 1.071 234 T CB 0.200 69.067 68.868 -0.001 0.000 0.941 234 T HN 0.614 nan 8.240 nan 0.000 0.487 235 L N 2.708 123.931 121.223 0.001 0.000 2.454 235 L HA 0.514 4.855 4.340 0.001 0.000 0.256 235 L C 2.108 178.978 176.870 -0.000 0.000 1.136 235 L CA -0.994 53.847 54.840 0.002 0.000 0.804 235 L CB 0.287 42.347 42.059 0.002 0.000 1.181 235 L HN 0.901 nan 8.230 nan 0.000 0.469 236 A N 0.502 123.322 122.820 -0.000 0.000 2.076 236 A HA -0.189 4.131 4.320 0.001 0.000 0.220 236 A C 1.485 179.068 177.584 -0.003 0.000 1.160 236 A CA 1.655 53.691 52.037 -0.001 0.000 0.653 236 A CB -0.716 18.284 19.000 -0.001 0.000 0.801 236 A HN 0.924 nan 8.150 nan 0.000 0.455 237 D N -2.166 118.231 120.400 -0.004 0.000 2.349 237 D HA 0.255 4.896 4.640 0.001 0.000 0.224 237 D C 1.197 177.493 176.300 -0.007 0.000 1.029 237 D CA 0.901 54.897 54.000 -0.006 0.000 0.879 237 D CB -0.622 40.174 40.800 -0.008 0.000 0.906 237 D HN 0.774 nan 8.370 nan 0.000 0.528 238 G N -1.144 107.653 108.800 -0.006 0.000 2.157 238 G HA2 -0.236 3.725 3.960 0.001 0.000 0.239 238 G HA3 -0.236 3.725 3.960 0.001 0.000 0.239 238 G C 0.292 175.187 174.900 -0.009 0.000 0.982 238 G CA 0.305 45.401 45.100 -0.007 0.000 0.650 238 G HN 0.570 nan 8.290 nan 0.000 0.527 239 T N 0.585 115.134 114.554 -0.009 0.000 2.902 239 T HA 0.570 4.920 4.350 0.001 0.000 0.283 239 T C 0.024 174.717 174.700 -0.011 0.000 1.009 239 T CA -0.325 61.767 62.100 -0.013 0.000 1.051 239 T CB 1.234 70.094 68.868 -0.013 0.000 0.999 239 T HN 0.320 nan 8.240 nan 0.000 0.474 240 E N 1.306 121.496 120.200 -0.017 0.000 2.242 240 E HA 0.642 4.992 4.350 0.001 0.000 0.275 240 E C -1.031 175.559 176.600 -0.016 0.000 1.002 240 E CA -0.777 55.614 56.400 -0.015 0.000 0.841 240 E CB 1.917 31.604 29.700 -0.021 0.000 1.109 240 E HN 0.204 nan 8.360 nan 0.000 0.394 241 V N 1.037 120.949 119.914 -0.005 0.000 2.962 241 V HA 0.685 4.806 4.120 0.001 0.000 0.313 241 V C -1.095 175.011 176.094 0.020 0.000 1.099 241 V CA -0.697 61.604 62.300 0.001 0.000 0.971 241 V CB 2.062 33.893 31.823 0.014 0.000 1.028 241 V HN 0.780 nan 8.190 nan 0.000 0.430 242 A N 2.199 125.039 122.820 0.034 0.000 2.330 242 A HA 0.906 5.226 4.320 0.001 0.000 0.313 242 A C -0.227 177.473 177.584 0.194 0.000 1.124 242 A CA -0.335 51.769 52.037 0.112 0.000 0.774 242 A CB 1.449 20.495 19.000 0.077 0.000 1.198 242 A HN 0.980 nan 8.150 nan 0.000 0.465 243 T N -0.975 113.697 114.554 0.196 0.000 2.893 243 T HA 0.780 5.130 4.350 0.001 0.000 0.291 243 T C -0.366 174.344 174.700 0.017 0.000 1.028 243 T CA -0.625 61.550 62.100 0.125 0.000 0.995 243 T CB 1.690 70.586 68.868 0.046 0.000 1.051 243 T HN 1.157 nan 8.240 nan 0.000 0.470 244 S N 1.103 116.706 115.700 -0.161 0.000 2.538 244 S HA 0.584 5.055 4.470 0.001 0.000 0.288 244 S C -2.155 172.320 174.600 -0.209 0.000 1.108 244 S CA -1.379 56.603 58.200 -0.363 0.000 0.971 244 S CB 1.235 63.852 63.200 -0.972 0.000 1.041 244 S HN 0.600 nan 8.310 nan 0.000 0.483 245 P HA 0.145 nan 4.420 nan 0.000 0.236 245 P C -0.383 176.865 177.300 -0.088 0.000 1.172 245 P CA 0.411 63.456 63.100 -0.092 0.000 0.759 245 P CB -0.009 31.651 31.700 -0.065 0.000 0.843 246 L N 0.000 121.140 121.223 -0.138 0.000 2.949 246 L HA 0.000 4.340 4.340 0.001 0.000 0.249 246 L CA 0.000 54.783 54.840 -0.096 0.000 0.813 246 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502