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 15c8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQK PEQGLEWIAQ DATA SEQUENCE IPANGNTKYD PKFQGKATIT ADTSSNTAYL HLTSEDSAVY YcAADPPYYG DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 V N 3.307 123.203 119.914 -0.030 0.000 2.555 2 V HA 0.198 4.317 4.120 -0.000 0.000 0.286 2 V C -0.035 176.023 176.094 -0.059 0.000 1.044 2 V CA 0.712 62.984 62.300 -0.046 0.000 1.026 2 V CB 0.870 32.503 31.823 -0.317 0.000 0.981 2 V HN 0.300 nan 8.190 nan 0.000 0.480 3 Q N 5.175 124.991 119.800 0.027 0.000 2.438 3 Q HA 0.573 4.913 4.340 -0.000 0.000 0.272 3 Q C -2.332 173.691 176.000 0.040 0.000 0.994 3 Q CA -0.808 55.004 55.803 0.015 0.000 0.887 3 Q CB 1.618 30.357 28.738 0.003 0.000 1.432 3 Q HN 0.574 nan 8.270 nan 0.000 0.392 4 L N 2.761 124.009 121.223 0.042 0.000 2.298 4 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 4 L C -0.692 176.186 176.870 0.013 0.000 1.013 4 L CA -0.830 54.022 54.840 0.020 0.000 0.824 4 L CB 1.777 43.854 42.059 0.030 0.000 1.221 4 L HN 0.719 nan 8.230 nan 0.000 0.418 5 Q N 3.223 123.018 119.800 -0.008 0.000 2.290 5 Q HA 0.355 4.695 4.340 -0.000 0.000 0.259 5 Q C -1.057 174.951 176.000 0.014 0.000 0.941 5 Q CA -0.230 55.579 55.803 0.010 0.000 0.912 5 Q CB 1.516 30.256 28.738 0.002 0.000 1.244 5 Q HN 0.474 nan 8.270 nan 0.000 0.441 6 Q N 1.259 121.086 119.800 0.046 0.000 2.215 6 Q HA 0.515 4.854 4.340 -0.000 0.000 0.256 6 Q C -0.303 175.746 176.000 0.082 0.000 0.972 6 Q CA -0.855 54.997 55.803 0.081 0.000 0.889 6 Q CB 1.616 30.424 28.738 0.117 0.000 1.281 6 Q HN 0.871 nan 8.270 nan 0.000 0.456 7 S N 0.027 115.789 115.700 0.103 0.000 2.580 7 S HA 0.292 4.762 4.470 -0.000 0.000 0.266 7 S C 0.583 175.223 174.600 0.066 0.000 1.354 7 S CA -0.456 57.791 58.200 0.079 0.000 1.008 7 S CB 0.400 63.652 63.200 0.087 0.000 0.898 7 S HN 0.709 nan 8.310 nan 0.000 0.555 8 G N -0.118 108.710 108.800 0.046 0.000 2.634 8 G HA2 0.497 4.457 3.960 -0.000 0.000 0.255 8 G HA3 0.497 4.457 3.960 -0.000 0.000 0.255 8 G C 0.311 175.231 174.900 0.033 0.000 1.205 8 G CA -0.504 44.617 45.100 0.036 0.000 0.884 8 G HN 1.290 nan 8.290 nan 0.000 0.549 9 A N 0.119 122.955 122.820 0.026 0.000 2.555 9 A HA 0.388 4.708 4.320 -0.000 0.000 0.233 9 A C 0.431 178.027 177.584 0.020 0.000 1.060 9 A CA 0.465 52.517 52.037 0.025 0.000 0.759 9 A CB 0.134 19.142 19.000 0.013 0.000 0.995 9 A HN 0.593 nan 8.150 nan 0.000 0.506 10 E N 0.831 121.045 120.200 0.024 0.000 2.248 10 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 10 E C -1.489 175.132 176.600 0.034 0.000 0.877 10 E CA -0.528 55.883 56.400 0.018 0.000 0.759 10 E CB 2.267 31.966 29.700 -0.002 0.000 1.182 10 E HN 0.574 nan 8.360 nan 0.000 0.418 11 L N 2.767 124.013 121.223 0.038 0.000 2.349 11 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 11 L C -1.187 175.722 176.870 0.066 0.000 0.996 11 L CA -0.759 54.123 54.840 0.071 0.000 0.825 11 L CB 1.517 43.618 42.059 0.071 0.000 1.243 11 L HN 0.276 nan 8.230 nan 0.000 0.412 12 V N 3.240 123.198 119.914 0.073 0.000 3.078 12 V HA 0.444 4.563 4.120 -0.000 0.000 0.311 12 V C -0.545 175.581 176.094 0.053 0.000 1.138 12 V CA -1.110 61.218 62.300 0.046 0.000 1.007 12 V CB 2.523 34.352 31.823 0.010 0.000 1.045 12 V HN 0.591 nan 8.190 nan 0.000 0.432 13 K N 2.065 122.485 120.400 0.033 0.000 2.118 13 K HA 0.489 4.809 4.320 -0.000 0.000 0.267 13 K C -2.616 173.989 176.600 0.008 0.000 0.991 13 K CA -1.630 54.671 56.287 0.023 0.000 0.916 13 K CB 1.234 33.744 32.500 0.015 0.000 1.041 13 K HN 0.391 nan 8.250 nan 0.000 0.455 14 P HA -0.049 nan 4.420 nan 0.000 0.267 14 P C 0.559 177.854 177.300 -0.008 0.000 1.200 14 P CA 0.687 63.785 63.100 -0.004 0.000 0.772 14 P CB 0.600 32.294 31.700 -0.009 0.000 0.855 15 G N 0.567 109.360 108.800 -0.011 0.000 2.284 15 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.230 15 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.230 15 G C 0.557 175.448 174.900 -0.016 0.000 1.021 15 G CA 0.180 45.273 45.100 -0.013 0.000 0.619 15 G HN 0.850 nan 8.290 nan 0.000 0.510 16 A N -0.033 122.777 122.820 -0.018 0.000 2.260 16 A HA 0.887 5.207 4.320 -0.000 0.000 0.278 16 A C 0.876 178.431 177.584 -0.048 0.000 1.269 16 A CA 1.209 53.233 52.037 -0.022 0.000 0.824 16 A CB 0.588 19.579 19.000 -0.015 0.000 1.238 16 A HN 2.140 nan 8.150 nan 0.000 0.507 17 S N -2.389 113.278 115.700 -0.055 0.000 2.627 17 S HA 0.731 5.201 4.470 -0.000 0.000 0.283 17 S C -1.045 173.479 174.600 -0.127 0.000 1.127 17 S CA -0.188 57.932 58.200 -0.133 0.000 0.863 17 S CB 1.324 64.475 63.200 -0.082 0.000 1.121 17 S HN 1.968 nan 8.310 nan 0.000 0.479 18 V N 0.468 120.234 119.914 -0.246 0.000 3.178 18 V HA 0.779 4.898 4.120 -0.000 0.000 0.302 18 V C -1.835 174.160 176.094 -0.165 0.000 1.262 18 V CA -0.751 61.457 62.300 -0.154 0.000 1.030 18 V CB 2.383 34.114 31.823 -0.153 0.000 1.074 18 V HN 1.165 nan 8.190 nan 0.000 0.438 19 K N 4.945 125.320 120.400 -0.041 0.000 2.559 19 K HA 0.643 4.963 4.320 -0.000 0.000 0.249 19 K C -1.293 175.286 176.600 -0.036 0.000 0.958 19 K CA -0.529 55.755 56.287 -0.005 0.000 0.901 19 K CB 1.143 33.688 32.500 0.074 0.000 1.124 19 K HN 0.686 nan 8.250 nan 0.000 0.437 20 L N 2.561 123.691 121.223 -0.155 0.000 2.399 20 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 20 L C 0.290 177.208 176.870 0.079 0.000 1.114 20 L CA -0.656 54.118 54.840 -0.111 0.000 0.804 20 L CB 1.454 43.310 42.059 -0.338 0.000 1.146 20 L HN 0.714 nan 8.230 nan 0.000 0.451 21 S N 0.406 116.234 115.700 0.212 0.000 2.568 21 S HA 0.588 5.058 4.470 -0.000 0.000 0.293 21 S C -0.916 173.829 174.600 0.241 0.000 1.089 21 S CA -0.822 57.503 58.200 0.207 0.000 0.945 21 S CB 1.983 65.266 63.200 0.138 0.000 1.077 21 S HN 0.752 nan 8.310 nan 0.000 0.485 22 c N 3.103 121.756 118.600 0.087 0.000 2.660 22 c HA 0.683 5.252 4.570 -0.000 0.000 0.336 22 c C -0.360 173.652 174.090 -0.131 0.000 1.058 22 c CA -0.075 56.238 56.329 -0.027 0.000 1.368 22 c CB -0.455 41.934 42.510 -0.202 0.000 1.884 22 c HN 0.945 nan 8.230 nan 0.000 0.454 23 T N 5.103 119.593 114.554 -0.106 0.000 2.744 23 T HA 0.611 4.960 4.350 -0.000 0.000 0.291 23 T C 0.363 174.978 174.700 -0.142 0.000 0.957 23 T CA -0.020 61.999 62.100 -0.135 0.000 1.002 23 T CB 1.230 70.041 68.868 -0.095 0.000 0.919 23 T HN 1.026 nan 8.240 nan 0.000 0.468 24 A N 3.114 125.800 122.820 -0.224 0.000 2.331 24 A HA 0.694 5.014 4.320 -0.000 0.000 0.283 24 A C 0.381 177.777 177.584 -0.314 0.000 1.142 24 A CA -0.508 51.334 52.037 -0.326 0.000 0.812 24 A CB 0.675 19.266 19.000 -0.681 0.000 1.074 24 A HN 0.668 nan 8.150 nan 0.000 0.497 25 S N 0.198 115.774 115.700 -0.206 0.000 2.542 25 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 25 S C 0.826 175.415 174.600 -0.019 0.000 1.089 25 S CA 0.524 58.654 58.200 -0.117 0.000 0.961 25 S CB 1.324 64.493 63.200 -0.053 0.000 1.062 25 S HN 2.406 nan 8.310 nan 0.000 0.483 26 G N 1.851 110.650 108.800 -0.000 0.000 2.184 26 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 26 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 26 G C -0.101 174.928 174.900 0.215 0.000 0.975 26 G CA 0.885 46.036 45.100 0.085 0.000 0.642 26 G HN 1.651 nan 8.290 nan 0.000 0.536 27 F N -1.764 118.176 119.950 -0.017 0.000 2.725 27 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 27 F C -1.242 174.562 175.800 0.006 0.000 1.132 27 F CA -1.612 56.393 58.000 0.009 0.000 0.957 27 F CB 0.578 39.608 39.000 0.050 0.000 1.286 27 F HN 0.005 nan 8.300 nan 0.000 0.440 28 N N 3.126 121.861 118.700 0.058 0.000 2.422 28 N HA 0.285 5.025 4.740 -0.000 0.000 0.264 28 N C 0.975 176.485 175.510 0.001 0.000 1.063 28 N CA -0.402 52.609 53.050 -0.066 0.000 0.959 28 N CB 1.203 39.698 38.487 0.014 0.000 1.087 28 N HN 0.873 nan 8.380 nan 0.000 0.483 29 I N 1.246 121.713 120.570 -0.172 0.000 3.176 29 I HA -0.031 4.139 4.170 -0.000 0.000 0.275 29 I C 1.886 178.010 176.117 0.012 0.000 1.298 29 I CA 0.762 62.046 61.300 -0.027 0.000 1.445 29 I CB 0.059 37.988 38.000 -0.118 0.000 1.075 29 I HN 0.396 nan 8.210 nan 0.000 0.482 30 K N 1.704 122.097 120.400 -0.012 0.000 2.148 30 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 30 K C 0.671 177.252 176.600 -0.030 0.000 1.050 30 K CA 1.493 57.763 56.287 -0.029 0.000 0.942 30 K CB -0.077 32.408 32.500 -0.024 0.000 0.724 30 K HN 0.413 nan 8.250 nan 0.000 0.446 31 D N 0.885 121.300 120.400 0.026 0.000 2.325 31 D HA -0.000 4.640 4.640 -0.000 0.000 0.234 31 D C 0.484 176.793 176.300 0.015 0.000 1.122 31 D CA 0.356 54.370 54.000 0.023 0.000 0.850 31 D CB 0.726 41.566 40.800 0.067 0.000 0.921 31 D HN 0.192 nan 8.370 nan 0.000 0.513 32 T N -1.415 113.133 114.554 -0.010 0.000 2.626 32 T HA 0.388 4.737 4.350 -0.000 0.000 0.299 32 T C -1.898 172.722 174.700 -0.133 0.000 1.181 32 T CA -0.537 61.567 62.100 0.006 0.000 1.053 32 T CB 0.597 69.551 68.868 0.144 0.000 1.566 32 T HN -0.188 nan 8.240 nan 0.000 0.486 33 Y N 1.114 121.447 120.300 0.055 0.000 2.376 33 Y HA 0.661 5.210 4.550 -0.000 0.000 0.340 33 Y C 0.245 176.151 175.900 0.010 0.000 0.965 33 Y CA -1.100 57.011 58.100 0.018 0.000 1.078 33 Y CB 1.811 40.317 38.460 0.076 0.000 1.193 33 Y HN 0.361 nan 8.280 nan 0.000 0.452 34 M N 4.006 123.618 119.600 0.020 0.000 2.363 34 M HA 0.375 4.855 4.480 -0.000 0.000 0.343 34 M C -0.581 175.561 176.300 -0.263 0.000 1.165 34 M CA -0.387 54.881 55.300 -0.053 0.000 1.046 34 M CB 1.026 33.590 32.600 -0.060 0.000 1.648 34 M HN 0.682 nan 8.290 nan 0.000 0.452 35 H N 0.373 119.370 119.070 -0.122 0.000 2.821 35 H HA 0.427 4.983 4.556 -0.000 0.000 0.373 35 H C -1.552 173.555 175.328 -0.369 0.000 1.165 35 H CA -0.393 55.604 56.048 -0.085 0.000 1.154 35 H CB 1.952 31.741 29.762 0.046 0.000 1.765 35 H HN 0.689 nan 8.280 nan 0.000 0.549 36 W N 1.311 122.577 121.300 -0.057 0.000 2.739 36 W HA 0.486 5.146 4.660 -0.001 0.000 0.331 36 W C -0.885 175.564 176.519 -0.117 0.000 1.049 36 W CA -0.469 56.823 57.345 -0.089 0.000 1.234 36 W CB 1.820 31.207 29.460 -0.122 0.000 1.404 36 W HN 0.157 nan 8.180 nan 0.000 0.477 37 V N 3.416 123.445 119.914 0.193 0.000 2.735 37 V HA 0.509 4.629 4.120 -0.000 0.000 0.310 37 V C -0.378 175.833 176.094 0.195 0.000 1.061 37 V CA -1.465 60.946 62.300 0.185 0.000 0.913 37 V CB 1.759 33.724 31.823 0.236 0.000 1.005 37 V HN 0.425 nan 8.190 nan 0.000 0.428 38 K N 3.449 123.873 120.400 0.040 0.000 2.259 38 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 38 K C -1.001 175.588 176.600 -0.020 0.000 0.936 38 K CA -0.645 55.509 56.287 -0.222 0.000 0.810 38 K CB 2.175 34.444 32.500 -0.385 0.000 1.143 38 K HN 0.785 nan 8.250 nan 0.000 0.427 39 Q N 3.954 123.710 119.800 -0.072 0.000 2.294 39 Q HA 0.260 4.599 4.340 -0.000 0.000 0.264 39 Q C -1.339 174.664 176.000 0.004 0.000 0.992 39 Q CA -0.726 55.119 55.803 0.070 0.000 0.747 39 Q CB 1.556 30.436 28.738 0.237 0.000 1.262 39 Q HN 0.527 nan 8.270 nan 0.000 0.452 40 K N 3.510 123.931 120.400 0.036 0.000 2.180 40 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 40 K C -2.347 174.287 176.600 0.057 0.000 1.014 40 K CA -1.763 54.548 56.287 0.040 0.000 0.913 40 K CB 0.494 33.031 32.500 0.063 0.000 1.008 40 K HN 0.470 nan 8.250 nan 0.000 0.490 41 P HA -0.029 nan 4.420 nan 0.000 0.266 41 P C -0.814 176.526 177.300 0.066 0.000 1.215 41 P CA 0.624 63.765 63.100 0.069 0.000 0.763 41 P CB 0.346 32.094 31.700 0.080 0.000 0.806 42 E N -0.900 119.339 120.200 0.064 0.000 3.916 42 E HA -0.276 4.074 4.350 -0.000 0.000 0.331 42 E C 0.258 176.891 176.600 0.054 0.000 0.729 42 E CA 0.852 57.286 56.400 0.057 0.000 1.222 42 E CB -1.284 28.448 29.700 0.054 0.000 1.633 42 E HN 0.484 nan 8.360 nan 0.000 0.437 43 Q N 0.338 120.175 119.800 0.061 0.000 2.173 43 Q HA 0.633 4.973 4.340 -0.000 0.000 0.186 43 Q C 0.654 176.695 176.000 0.069 0.000 1.018 43 Q CA 0.465 56.306 55.803 0.063 0.000 1.064 43 Q CB 0.711 29.490 28.738 0.069 0.000 1.130 43 Q HN 0.208 nan 8.270 nan 0.000 0.553 44 G N -0.805 108.041 108.800 0.077 0.000 2.557 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.302 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.302 44 G C -1.047 173.922 174.900 0.115 0.000 1.311 44 G CA -0.728 44.421 45.100 0.082 0.000 1.030 44 G HN 0.409 nan 8.290 nan 0.000 0.509 45 L N 0.043 121.342 121.223 0.127 0.000 2.371 45 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 45 L C 0.185 177.180 176.870 0.209 0.000 1.124 45 L CA 0.028 54.977 54.840 0.183 0.000 0.816 45 L CB 1.038 43.212 42.059 0.192 0.000 1.129 45 L HN 0.452 nan 8.230 nan 0.000 0.448 46 E N 2.059 122.404 120.200 0.241 0.000 2.244 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.260 46 E C -1.532 175.259 176.600 0.318 0.000 0.884 46 E CA -0.678 55.901 56.400 0.298 0.000 0.777 46 E CB 1.795 31.696 29.700 0.335 0.000 1.197 46 E HN 0.442 nan 8.360 nan 0.000 0.416 47 W N 5.351 126.759 121.300 0.181 0.000 2.216 47 W HA 0.209 4.869 4.660 -0.001 0.000 0.326 47 W C -0.244 176.369 176.519 0.157 0.000 1.319 47 W CA 0.133 57.569 57.345 0.152 0.000 1.213 47 W CB 0.437 29.982 29.460 0.142 0.000 1.171 47 W HN 0.624 nan 8.180 nan 0.000 0.557 48 I N 4.080 124.248 120.570 -0.671 0.000 2.899 48 I HA 0.379 4.549 4.170 -0.000 0.000 0.257 48 I C 0.974 176.403 176.117 -1.147 0.000 1.115 48 I CA 0.416 61.235 61.300 -0.802 0.000 1.451 48 I CB -0.278 37.279 38.000 -0.738 0.000 1.251 48 I HN 0.502 nan 8.210 nan 0.000 0.456 49 A N 0.179 122.203 122.820 -1.327 0.000 2.586 49 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 49 A C -1.554 175.738 177.584 -0.486 0.000 1.086 49 A CA -0.426 50.974 52.037 -1.061 0.000 0.665 49 A CB 1.534 20.063 19.000 -0.785 0.000 1.279 49 A HN 0.155 nan 8.150 nan 0.000 0.423 50 Q N 0.775 120.465 119.800 -0.184 0.000 2.421 50 Q HA 0.819 5.159 4.340 -0.000 0.000 0.280 50 Q C -1.521 174.419 176.000 -0.101 0.000 1.085 50 Q CA -0.564 55.164 55.803 -0.124 0.000 0.807 50 Q CB 2.017 30.790 28.738 0.058 0.000 1.405 50 Q HN 1.033 nan 8.270 nan 0.000 0.419 51 I N 1.446 121.973 120.570 -0.073 0.000 4.339 51 I HA 0.538 4.708 4.170 -0.000 0.000 0.228 51 I C -2.350 173.764 176.117 -0.004 0.000 0.920 51 I CA -1.880 59.415 61.300 -0.010 0.000 1.601 51 I CB 2.416 40.411 38.000 -0.008 0.000 1.165 51 I HN 0.611 nan 8.210 nan 0.000 0.377 52 P HA 0.378 nan 4.420 nan 0.000 0.394 52 P C -0.091 177.179 177.300 -0.051 0.000 1.272 52 P CA 0.316 63.385 63.100 -0.051 0.000 1.467 52 P CB 1.362 33.033 31.700 -0.048 0.000 1.604 53 A N 1.524 124.295 122.820 -0.081 0.000 1.935 53 A HA -0.056 4.263 4.320 -0.000 0.000 0.214 53 A C 1.488 179.050 177.584 -0.036 0.000 1.178 53 A CA 1.933 53.933 52.037 -0.061 0.000 0.640 53 A CB -0.880 18.069 19.000 -0.085 0.000 0.825 53 A HN 0.293 nan 8.150 nan 0.000 0.447 54 N N -3.317 115.363 118.700 -0.033 0.000 2.160 54 N HA 0.299 5.039 4.740 -0.000 0.000 0.226 54 N C 0.816 176.331 175.510 0.008 0.000 1.256 54 N CA 0.876 53.921 53.050 -0.008 0.000 0.890 54 N CB 0.106 38.592 38.487 -0.002 0.000 1.116 54 N HN 0.654 nan 8.380 nan 0.000 0.517 55 G N 0.197 109.001 108.800 0.006 0.000 2.189 55 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 55 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 55 G C -0.440 174.486 174.900 0.043 0.000 0.975 55 G CA 0.164 45.280 45.100 0.027 0.000 0.644 55 G HN 0.567 nan 8.290 nan 0.000 0.537 56 N N 1.459 120.183 118.700 0.041 0.000 2.458 56 N HA 0.409 5.149 4.740 -0.000 0.000 0.258 56 N C 0.487 176.042 175.510 0.075 0.000 1.219 56 N CA 1.171 54.262 53.050 0.069 0.000 0.902 56 N CB 0.410 38.943 38.487 0.077 0.000 1.076 56 N HN 0.505 nan 8.380 nan 0.000 0.455 57 T N -0.617 113.994 114.554 0.094 0.000 2.900 57 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 57 T C -0.634 174.109 174.700 0.072 0.000 1.044 57 T CA -0.982 61.141 62.100 0.038 0.000 0.995 57 T CB 2.219 71.102 68.868 0.024 0.000 1.072 57 T HN 0.250 nan 8.240 nan 0.000 0.473 58 K N 1.118 121.504 120.400 -0.023 0.000 2.378 58 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 58 K C -1.740 174.833 176.600 -0.045 0.000 0.931 58 K CA -0.658 55.722 56.287 0.155 0.000 0.794 58 K CB 1.692 34.387 32.500 0.324 0.000 1.181 58 K HN 0.643 nan 8.250 nan 0.000 0.425 59 Y N -0.008 120.419 120.300 0.212 0.000 2.602 59 Y HA 0.248 4.798 4.550 -0.001 0.000 0.342 59 Y C -0.369 175.661 175.900 0.216 0.000 1.029 59 Y CA -0.963 57.177 58.100 0.066 0.000 1.080 59 Y CB 1.583 40.085 38.460 0.070 0.000 1.284 59 Y HN 0.486 nan 8.280 nan 0.000 0.485 60 D N 3.185 123.786 120.400 0.335 0.000 2.280 60 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 60 D C -1.828 174.665 176.300 0.323 0.000 1.129 60 D CA -2.332 51.941 54.000 0.455 0.000 0.848 60 D CB 1.842 42.966 40.800 0.541 0.000 1.107 60 D HN 0.179 nan 8.370 nan 0.000 0.471 61 P HA -0.270 nan 4.420 nan 0.000 0.222 61 P C 1.019 178.342 177.300 0.038 0.000 1.157 61 P CA 1.983 65.157 63.100 0.122 0.000 0.905 61 P CB -0.052 31.706 31.700 0.096 0.000 0.792 62 K N -1.906 118.471 120.400 -0.039 0.000 2.442 62 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 62 K C 1.375 177.748 176.600 -0.379 0.000 1.042 62 K CA 1.205 57.350 56.287 -0.237 0.000 0.958 62 K CB -0.639 31.642 32.500 -0.364 0.000 0.766 62 K HN 0.120 nan 8.250 nan 0.000 0.474 63 F N 1.314 121.300 119.950 0.061 0.000 2.717 63 F HA 0.189 4.716 4.527 -0.000 0.000 0.297 63 F C 0.987 176.788 175.800 0.001 0.000 1.113 63 F CA -0.488 57.541 58.000 0.047 0.000 1.319 63 F CB 0.113 39.155 39.000 0.071 0.000 1.097 63 F HN -0.013 nan 8.300 nan 0.000 0.595 64 Q N 0.725 120.594 119.800 0.115 0.000 2.304 64 Q HA 0.213 4.552 4.340 -0.000 0.000 0.301 64 Q C 1.341 177.291 176.000 -0.084 0.000 1.063 64 Q CA 1.606 57.361 55.803 -0.080 0.000 0.947 64 Q CB 0.576 29.284 28.738 -0.050 0.000 1.201 64 Q HN 0.652 nan 8.270 nan 0.000 0.389 65 G N 4.048 112.754 108.800 -0.157 0.000 2.812 65 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 65 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 65 G C 0.935 175.808 174.900 -0.045 0.000 1.275 65 G CA 0.628 45.674 45.100 -0.089 0.000 0.769 65 G HN 0.644 nan 8.290 nan 0.000 0.527 66 K N 1.533 121.931 120.400 -0.003 0.000 2.116 66 K HA 0.586 4.906 4.320 -0.000 0.000 0.203 66 K C 1.235 177.845 176.600 0.017 0.000 1.052 66 K CA 1.470 57.771 56.287 0.023 0.000 0.952 66 K CB -0.068 32.479 32.500 0.078 0.000 0.729 66 K HN 1.008 nan 8.250 nan 0.000 0.446 67 A N 0.327 123.179 122.820 0.054 0.000 2.337 67 A HA 0.546 4.865 4.320 -0.000 0.000 0.329 67 A C -1.053 176.595 177.584 0.106 0.000 1.146 67 A CA -0.610 51.457 52.037 0.049 0.000 0.800 67 A CB 1.768 20.812 19.000 0.073 0.000 1.220 67 A HN 0.163 nan 8.150 nan 0.000 0.472 68 T N 2.319 116.947 114.554 0.124 0.000 2.881 68 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 68 T C -0.722 174.069 174.700 0.152 0.000 0.990 68 T CA -0.020 62.200 62.100 0.200 0.000 0.976 68 T CB 0.721 69.661 68.868 0.121 0.000 0.970 68 T HN 0.603 nan 8.240 nan 0.000 0.438 69 I N 4.253 124.953 120.570 0.217 0.000 2.392 69 I HA 0.707 4.877 4.170 -0.000 0.000 0.295 69 I C 0.034 176.226 176.117 0.125 0.000 0.985 69 I CA 0.040 61.388 61.300 0.080 0.000 1.221 69 I CB 1.045 39.029 38.000 -0.027 0.000 1.366 69 I HN 0.772 nan 8.210 nan 0.000 0.467 70 T N 3.442 118.094 114.554 0.163 0.000 2.841 70 T HA 0.911 5.260 4.350 -0.000 0.000 0.296 70 T C -0.923 173.928 174.700 0.253 0.000 1.166 70 T CA -0.770 61.435 62.100 0.176 0.000 1.007 70 T CB 1.760 70.712 68.868 0.139 0.000 1.253 70 T HN 0.869 nan 8.240 nan 0.000 0.511 71 A N 0.434 123.381 122.820 0.212 0.000 2.574 71 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 71 A C -1.851 175.830 177.584 0.162 0.000 1.062 71 A CA -0.733 51.406 52.037 0.169 0.000 0.686 71 A CB 1.918 20.960 19.000 0.069 0.000 1.285 71 A HN 0.924 nan 8.150 nan 0.000 0.403 72 D N 1.103 121.589 120.400 0.144 0.000 2.408 72 D HA 0.374 5.013 4.640 -0.000 0.000 0.261 72 D C 1.011 177.329 176.300 0.030 0.000 1.190 72 D CA 0.511 54.584 54.000 0.122 0.000 0.910 72 D CB 1.370 42.309 40.800 0.230 0.000 1.097 72 D HN 0.411 nan 8.370 nan 0.000 0.522 73 T N 1.128 115.687 114.554 0.007 0.000 2.803 73 T HA -0.206 4.143 4.350 -0.000 0.000 0.269 73 T C 1.905 176.589 174.700 -0.026 0.000 1.052 73 T CA 2.208 64.293 62.100 -0.025 0.000 1.136 73 T CB -0.137 68.717 68.868 -0.023 0.000 0.864 73 T HN 0.318 nan 8.240 nan 0.000 0.467 74 S N 0.879 116.576 115.700 -0.006 0.000 2.370 74 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 74 S C 2.128 176.720 174.600 -0.013 0.000 1.033 74 S CA 2.161 60.357 58.200 -0.006 0.000 1.011 74 S CB -0.679 62.526 63.200 0.007 0.000 0.852 74 S HN 0.750 nan 8.310 nan 0.000 0.457 75 S N 0.263 115.960 115.700 -0.005 0.000 2.556 75 S HA 0.237 4.707 4.470 -0.000 0.000 0.216 75 S C 0.585 175.148 174.600 -0.061 0.000 0.970 75 S CA 0.415 58.606 58.200 -0.015 0.000 0.912 75 S CB -0.613 62.602 63.200 0.025 0.000 0.790 75 S HN 0.573 nan 8.310 nan 0.000 0.504 76 N N 1.099 119.751 118.700 -0.080 0.000 2.725 76 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 76 N C -1.152 174.253 175.510 -0.175 0.000 1.031 76 N CA 1.145 54.110 53.050 -0.140 0.000 0.720 76 N CB -1.676 36.706 38.487 -0.176 0.000 0.930 76 N HN 0.591 nan 8.380 nan 0.000 0.543 77 T N -0.283 114.169 114.554 -0.169 0.000 2.893 77 T HA 0.821 5.171 4.350 -0.000 0.000 0.293 77 T C -0.538 173.947 174.700 -0.360 0.000 1.027 77 T CA 0.003 61.927 62.100 -0.293 0.000 0.988 77 T CB 1.847 70.490 68.868 -0.375 0.000 1.043 77 T HN 0.384 nan 8.240 nan 0.000 0.461 78 A N 2.397 125.002 122.820 -0.359 0.000 2.342 78 A HA 0.861 5.180 4.320 -0.000 0.000 0.323 78 A C -1.641 175.886 177.584 -0.095 0.000 1.125 78 A CA -0.626 51.329 52.037 -0.137 0.000 0.785 78 A CB 0.692 19.705 19.000 0.023 0.000 1.221 78 A HN 0.780 nan 8.150 nan 0.000 0.463 79 Y N 0.424 120.888 120.300 0.273 0.000 2.598 79 Y HA 0.713 5.262 4.550 -0.000 0.000 0.340 79 Y C -0.371 175.439 175.900 -0.150 0.000 1.038 79 Y CA -1.112 57.065 58.100 0.127 0.000 1.100 79 Y CB 2.069 40.539 38.460 0.017 0.000 1.281 79 Y HN 0.603 nan 8.280 nan 0.000 0.488 80 L N 2.192 123.159 121.223 -0.425 0.000 2.439 80 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 80 L C -1.321 175.298 176.870 -0.418 0.000 0.972 80 L CA -0.312 54.043 54.840 -0.808 0.000 0.836 80 L CB 1.140 42.022 42.059 -1.963 0.000 1.255 80 L HN 0.782 nan 8.230 nan 0.000 0.404 81 H N 5.717 124.600 119.070 -0.313 0.000 2.533 81 H HA 0.792 5.348 4.556 -0.000 0.000 0.343 81 H C -1.684 173.519 175.328 -0.209 0.000 1.160 81 H CA -0.685 55.226 56.048 -0.228 0.000 1.218 81 H CB 1.773 31.448 29.762 -0.146 0.000 1.566 81 H HN 0.710 nan 8.280 nan 0.000 0.522 82 L N 2.231 123.430 121.223 -0.040 0.000 2.612 82 L HA 0.241 4.581 4.340 -0.000 0.000 0.256 82 L C -0.643 176.226 176.870 -0.001 0.000 0.949 82 L CA -0.629 54.198 54.840 -0.022 0.000 0.867 82 L CB 2.492 44.532 42.059 -0.032 0.000 1.417 82 L HN 0.817 nan 8.230 nan 0.000 0.414 83 T N -3.437 111.127 114.554 0.017 0.000 2.812 83 T HA 0.287 4.636 4.350 -0.000 0.000 0.294 83 T C 0.798 175.520 174.700 0.038 0.000 1.159 83 T CA 0.075 62.187 62.100 0.020 0.000 1.008 83 T CB 1.597 70.476 68.868 0.017 0.000 1.289 83 T HN 0.629 nan 8.240 nan 0.000 0.514 84 S N -0.351 115.368 115.700 0.032 0.000 2.442 84 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 84 S C 1.558 176.196 174.600 0.064 0.000 1.007 84 S CA 1.361 59.587 58.200 0.045 0.000 0.965 84 S CB -0.832 62.383 63.200 0.024 0.000 0.773 84 S HN 0.933 nan 8.310 nan 0.000 0.504 85 E N 1.183 121.420 120.200 0.061 0.000 2.478 85 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 85 E C 0.724 177.395 176.600 0.119 0.000 1.046 85 E CA 0.938 57.383 56.400 0.076 0.000 0.870 85 E CB -0.172 29.562 29.700 0.056 0.000 0.818 85 E HN 0.465 nan 8.360 nan 0.000 0.527 86 D N 0.395 120.872 120.400 0.129 0.000 2.354 86 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 86 D C -0.087 176.351 176.300 0.230 0.000 1.015 86 D CA 0.210 54.327 54.000 0.195 0.000 0.867 86 D CB 0.349 41.230 40.800 0.136 0.000 0.933 86 D HN 0.002 nan 8.370 nan 0.000 0.520 87 S N 0.642 116.439 115.700 0.161 0.000 2.516 87 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 87 S C 0.319 175.001 174.600 0.137 0.000 1.286 87 S CA -0.218 58.080 58.200 0.162 0.000 1.066 87 S CB 1.161 64.440 63.200 0.132 0.000 0.884 87 S HN 0.372 nan 8.310 nan 0.000 0.491 88 A N 3.002 125.902 122.820 0.133 0.000 2.402 88 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 88 A C -1.443 176.099 177.584 -0.070 0.000 1.001 88 A CA -0.769 51.257 52.037 -0.018 0.000 0.592 88 A CB 0.312 19.214 19.000 -0.163 0.000 1.404 88 A HN 0.539 nan 8.150 nan 0.000 0.493 89 V N 0.519 120.316 119.914 -0.196 0.000 2.481 89 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 89 V C -1.130 174.682 176.094 -0.469 0.000 1.042 89 V CA -0.121 62.043 62.300 -0.226 0.000 0.928 89 V CB 1.033 32.707 31.823 -0.248 0.000 0.986 89 V HN 0.670 nan 8.190 nan 0.000 0.462 90 Y N 3.508 123.690 120.300 -0.196 0.000 2.341 90 Y HA 0.631 5.181 4.550 -0.000 0.000 0.338 90 Y C -0.499 175.354 175.900 -0.079 0.000 0.965 90 Y CA -0.641 57.444 58.100 -0.025 0.000 1.108 90 Y CB 1.495 40.025 38.460 0.116 0.000 1.180 90 Y HN 0.518 nan 8.280 nan 0.000 0.458 91 Y N 1.778 122.262 120.300 0.306 0.000 2.446 91 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 91 Y C 0.128 175.896 175.900 -0.221 0.000 1.055 91 Y CA -1.435 56.730 58.100 0.109 0.000 1.101 91 Y CB 1.433 40.000 38.460 0.179 0.000 1.221 91 Y HN 0.715 nan 8.280 nan 0.000 0.460 92 c N 0.863 119.226 118.600 -0.395 0.000 2.411 92 c HA 1.018 5.588 4.570 -0.000 0.000 0.330 92 c C -0.213 173.502 174.090 -0.626 0.000 1.224 92 c CA -0.736 55.014 56.329 -0.965 0.000 1.770 92 c CB 0.155 41.803 42.510 -1.437 0.000 2.297 92 c HN 1.024 nan 8.230 nan 0.000 0.507 93 A N 2.130 124.581 122.820 -0.614 0.000 2.475 93 A HA 0.940 5.259 4.320 -0.000 0.000 0.301 93 A C -0.453 177.027 177.584 -0.173 0.000 1.059 93 A CA -0.052 51.634 52.037 -0.584 0.000 0.710 93 A CB 1.278 19.588 19.000 -1.151 0.000 1.288 93 A HN 2.291 nan 8.150 nan 0.000 0.408 94 A N 1.496 124.314 122.820 -0.003 0.000 2.318 94 A HA 0.616 4.936 4.320 -0.000 0.000 0.324 94 A C -0.532 177.085 177.584 0.056 0.000 1.170 94 A CA -0.442 51.695 52.037 0.167 0.000 0.810 94 A CB 0.537 19.775 19.000 0.397 0.000 1.198 94 A HN 0.836 nan 8.150 nan 0.000 0.484 95 D N 4.649 125.105 120.400 0.093 0.000 2.338 95 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 95 D C -2.283 173.838 176.300 -0.299 0.000 1.237 95 D CA -1.393 52.590 54.000 -0.027 0.000 0.883 95 D CB 0.999 41.890 40.800 0.150 0.000 1.087 95 D HN 0.229 nan 8.370 nan 0.000 0.485 96 P HA 0.182 nan 4.420 nan 0.000 0.275 96 P C -2.229 174.630 177.300 -0.735 0.000 1.228 96 P CA -1.262 61.196 63.100 -1.071 0.000 0.786 96 P CB 0.612 31.401 31.700 -1.519 0.000 0.927 97 P HA 0.046 nan 4.420 nan 0.000 0.236 97 P C -0.384 176.790 177.300 -0.212 0.000 1.177 97 P CA 1.033 63.977 63.100 -0.260 0.000 0.773 97 P CB 0.034 31.666 31.700 -0.115 0.000 0.878 98 Y N -0.581 119.456 120.300 -0.438 0.000 2.441 98 Y HA 0.291 4.841 4.550 -0.000 0.000 0.345 98 Y C -0.805 174.943 175.900 -0.254 0.000 1.129 98 Y CA -1.435 56.497 58.100 -0.279 0.000 1.333 98 Y CB -0.040 38.349 38.460 -0.120 0.000 1.104 98 Y HN -0.256 nan 8.280 nan 0.000 0.551 99 Y N 4.036 124.157 120.300 -0.298 0.000 2.762 99 Y HA 0.197 4.747 4.550 -0.000 0.000 0.378 99 Y C 1.336 177.161 175.900 -0.125 0.000 1.374 99 Y CA 1.296 59.263 58.100 -0.222 0.000 1.893 99 Y CB -0.713 37.615 38.460 -0.218 0.000 1.426 99 Y HN 0.766 nan 8.280 nan 0.000 0.452 100 G N 2.578 111.488 108.800 0.184 0.000 2.999 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 100 G C -0.821 174.173 174.900 0.158 0.000 1.551 100 G CA -0.329 44.838 45.100 0.112 0.000 1.126 100 G HN 0.742 nan 8.290 nan 0.000 0.603 101 D N 0.798 121.204 120.400 0.011 0.000 2.467 101 D HA 0.477 5.117 4.640 -0.000 0.000 0.220 101 D C 0.527 176.869 176.300 0.070 0.000 1.103 101 D CA -0.678 53.381 54.000 0.097 0.000 0.886 101 D CB 0.027 40.860 40.800 0.055 0.000 1.025 101 D HN 0.396 nan 8.370 nan 0.000 0.514 102 Y N 1.859 122.258 120.300 0.166 0.000 2.547 102 Y HA 0.247 4.797 4.550 -0.001 0.000 0.325 102 Y C -0.302 175.705 175.900 0.179 0.000 1.165 102 Y CA -0.374 57.805 58.100 0.132 0.000 1.300 102 Y CB -0.191 38.286 38.460 0.028 0.000 1.126 102 Y HN 0.373 nan 8.280 nan 0.000 0.513 103 W N -0.419 120.933 121.300 0.086 0.000 2.647 103 W HA 0.632 5.292 4.660 -0.000 0.000 0.353 103 W C 0.569 177.121 176.519 0.054 0.000 1.080 103 W CA -1.150 56.226 57.345 0.051 0.000 1.208 103 W CB 1.064 30.516 29.460 -0.013 0.000 1.396 103 W HN -0.041 nan 8.180 nan 0.000 0.573 104 G N 0.280 109.231 108.800 0.250 0.000 2.502 104 G HA2 0.336 4.296 3.960 -0.000 0.000 0.305 104 G HA3 0.336 4.296 3.960 -0.000 0.000 0.305 104 G C 0.106 175.211 174.900 0.340 0.000 1.190 104 G CA -0.513 44.708 45.100 0.201 0.000 0.933 104 G HN 0.561 nan 8.290 nan 0.000 0.503 105 Q N -0.412 119.532 119.800 0.240 0.000 2.291 105 Q HA 0.342 4.682 4.340 -0.000 0.000 0.205 105 Q C 1.201 177.380 176.000 0.299 0.000 0.970 105 Q CA 0.638 56.589 55.803 0.248 0.000 0.876 105 Q CB -0.147 28.676 28.738 0.142 0.000 0.935 105 Q HN 1.369 nan 8.270 nan 0.000 0.455 106 G N -0.784 108.143 108.800 0.211 0.000 2.663 106 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 106 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 106 G C -0.786 174.105 174.900 -0.015 0.000 1.246 106 G CA -0.495 44.547 45.100 -0.097 0.000 0.795 106 G HN 0.082 nan 8.290 nan 0.000 0.627 107 T N 1.569 116.119 114.554 -0.007 0.000 2.879 107 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 107 T C 0.233 174.983 174.700 0.084 0.000 0.993 107 T CA -0.110 62.033 62.100 0.073 0.000 0.975 107 T CB 1.650 70.600 68.868 0.137 0.000 0.981 107 T HN 0.800 nan 8.240 nan 0.000 0.439 108 T N 3.651 118.242 114.554 0.062 0.000 2.856 108 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 108 T C -0.511 174.253 174.700 0.107 0.000 0.980 108 T CA -0.459 61.687 62.100 0.078 0.000 1.091 108 T CB 0.510 69.406 68.868 0.047 0.000 0.936 108 T HN 0.328 nan 8.240 nan 0.000 0.503 109 L N 3.948 125.268 121.223 0.163 0.000 2.372 109 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 109 L C -0.526 176.429 176.870 0.141 0.000 0.988 109 L CA -0.137 54.785 54.840 0.136 0.000 0.833 109 L CB 1.500 43.649 42.059 0.150 0.000 1.236 109 L HN 0.605 nan 8.230 nan 0.000 0.410 110 T N 4.351 118.975 114.554 0.117 0.000 2.779 110 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 110 T C -0.539 174.248 174.700 0.145 0.000 0.987 110 T CA -0.485 61.705 62.100 0.149 0.000 0.966 110 T CB 1.547 70.518 68.868 0.172 0.000 0.933 110 T HN 0.310 nan 8.240 nan 0.000 0.442 111 V N 3.050 123.046 119.914 0.135 0.000 2.328 111 V HA 0.715 4.835 4.120 -0.000 0.000 0.278 111 V C 0.079 176.231 176.094 0.098 0.000 1.021 111 V CA -0.370 61.989 62.300 0.100 0.000 0.838 111 V CB 1.086 32.948 31.823 0.066 0.000 0.999 111 V HN 0.951 nan 8.190 nan 0.000 0.447 112 S N 2.567 118.327 115.700 0.101 0.000 2.556 112 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 112 S C 0.564 175.148 174.600 -0.026 0.000 1.135 112 S CA 0.057 58.267 58.200 0.018 0.000 0.858 112 S CB 2.277 65.509 63.200 0.054 0.000 1.114 112 S HN 0.779 nan 8.310 nan 0.000 0.468 113 S N 1.299 116.932 115.700 -0.112 0.000 2.539 113 S HA 0.481 4.950 4.470 -0.000 0.000 0.221 113 S C 0.680 175.192 174.600 -0.148 0.000 0.987 113 S CA 0.007 58.154 58.200 -0.087 0.000 0.929 113 S CB 0.162 63.317 63.200 -0.074 0.000 0.832 113 S HN 0.962 nan 8.310 nan 0.000 0.492 114 A N 2.033 124.651 122.820 -0.337 0.000 2.386 114 A HA 0.508 4.828 4.320 -0.000 0.000 0.248 114 A C 0.184 177.648 177.584 -0.200 0.000 1.082 114 A CA -0.271 51.479 52.037 -0.479 0.000 0.789 114 A CB 0.262 18.563 19.000 -1.165 0.000 1.025 114 A HN 0.455 nan 8.150 nan 0.000 0.490 115 K N 0.467 120.845 120.400 -0.037 0.000 2.123 115 K HA 0.463 4.783 4.320 -0.000 0.000 0.248 115 K C -0.271 176.521 176.600 0.319 0.000 0.969 115 K CA -0.478 55.897 56.287 0.146 0.000 0.882 115 K CB 1.082 33.632 32.500 0.083 0.000 1.080 115 K HN 0.620 nan 8.250 nan 0.000 0.441 116 T N 2.174 116.921 114.554 0.322 0.000 2.866 116 T HA 0.035 4.385 4.350 -0.000 0.000 0.293 116 T C -0.334 174.542 174.700 0.294 0.000 1.005 116 T CA 0.350 62.654 62.100 0.341 0.000 1.162 116 T CB -0.093 68.892 68.868 0.195 0.000 0.968 116 T HN 0.441 nan 8.240 nan 0.000 0.530 117 T N 6.660 121.432 114.554 0.362 0.000 2.881 117 T HA 0.422 4.772 4.350 -0.000 0.000 0.291 117 T C -2.581 172.237 174.700 0.197 0.000 0.990 117 T CA -1.304 60.936 62.100 0.234 0.000 0.976 117 T CB 1.863 70.840 68.868 0.181 0.000 0.970 117 T HN 0.301 nan 8.240 nan 0.000 0.438 118 P HA 0.239 nan 4.420 nan 0.000 0.271 118 P C -2.696 174.595 177.300 -0.015 0.000 1.218 118 P CA -1.521 61.629 63.100 0.083 0.000 0.780 118 P CB -0.291 31.460 31.700 0.085 0.000 0.901 119 P HA 0.102 nan 4.420 nan 0.000 0.275 119 P C -0.484 176.747 177.300 -0.114 0.000 1.227 119 P CA -0.053 63.004 63.100 -0.072 0.000 0.781 119 P CB 0.512 32.089 31.700 -0.205 0.000 0.906 120 S N 1.510 117.118 115.700 -0.153 0.000 2.410 120 S HA 0.276 4.746 4.470 -0.000 0.000 0.304 120 S C 0.137 174.389 174.600 -0.580 0.000 1.095 120 S CA -0.556 57.428 58.200 -0.360 0.000 1.089 120 S CB 0.098 63.079 63.200 -0.365 0.000 0.968 120 S HN 0.178 nan 8.310 nan 0.000 0.480 121 V N 5.303 124.925 119.914 -0.486 0.000 2.383 121 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 121 V C -1.060 174.814 176.094 -0.365 0.000 1.036 121 V CA -0.612 61.468 62.300 -0.367 0.000 0.889 121 V CB -0.029 31.675 31.823 -0.197 0.000 0.985 121 V HN 0.696 nan 8.190 nan 0.000 0.459 122 Y N 6.168 126.482 120.300 0.023 0.000 2.331 122 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 122 Y C -2.178 173.748 175.900 0.045 0.000 0.960 122 Y CA -3.430 54.690 58.100 0.034 0.000 1.130 122 Y CB 1.830 40.314 38.460 0.040 0.000 1.164 122 Y HN 0.446 nan 8.280 nan 0.000 0.458 123 P HA 0.201 nan 4.420 nan 0.000 0.275 123 P C -0.813 176.581 177.300 0.158 0.000 1.227 123 P CA -0.056 63.142 63.100 0.162 0.000 0.781 123 P CB 1.462 33.249 31.700 0.146 0.000 0.906 124 L N 2.509 123.822 121.223 0.151 0.000 2.295 124 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 124 L C 0.375 177.285 176.870 0.067 0.000 1.018 124 L CA -0.662 54.244 54.840 0.110 0.000 0.841 124 L CB 1.388 43.516 42.059 0.114 0.000 1.218 124 L HN 0.394 nan 8.230 nan 0.000 0.424 125 A N 5.167 128.031 122.820 0.075 0.000 2.340 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.331 125 A C -2.350 175.278 177.584 0.074 0.000 1.140 125 A CA -1.286 50.796 52.037 0.075 0.000 0.801 125 A CB 0.694 19.806 19.000 0.186 0.000 1.234 125 A HN 0.497 nan 8.150 nan 0.000 0.469 126 P HA 0.176 nan 4.420 nan 0.000 0.271 126 P C 0.614 177.977 177.300 0.105 0.000 1.226 126 P CA 0.160 63.307 63.100 0.078 0.000 0.765 126 P CB 0.869 32.619 31.700 0.082 0.000 0.835 127 G N 2.614 111.456 108.800 0.070 0.000 3.352 127 G HA2 0.142 4.102 3.960 -0.000 0.000 0.236 127 G HA3 0.142 4.102 3.960 -0.000 0.000 0.236 127 G C 0.336 175.272 174.900 0.059 0.000 1.324 127 G CA 0.193 45.330 45.100 0.061 0.000 1.404 127 G HN 0.950 nan 8.290 nan 0.000 0.542 128 S N -3.034 112.712 115.700 0.077 0.000 3.516 128 S HA 0.246 4.716 4.470 -0.000 0.000 0.562 128 S C -0.266 174.362 174.600 0.048 0.000 0.655 128 S CA 0.322 58.560 58.200 0.064 0.000 1.400 128 S CB -1.670 61.558 63.200 0.047 0.000 0.946 128 S HN 2.255 nan 8.310 nan 0.000 0.871 129 A N 2.313 125.163 122.820 0.050 0.000 2.572 129 A HA 0.884 5.204 4.320 -0.000 0.000 0.303 129 A C 0.210 177.816 177.584 0.037 0.000 1.059 129 A CA -0.149 51.909 52.037 0.036 0.000 0.788 129 A CB 0.069 19.087 19.000 0.030 0.000 1.282 129 A HN 2.418 nan 8.150 nan 0.000 0.397 134 T N -0.842 113.717 114.554 0.008 0.000 3.578 134 T HA 0.454 4.804 4.350 -0.000 0.000 0.329 134 T C -0.110 174.594 174.700 0.007 0.000 0.913 134 T CA -0.110 61.993 62.100 0.005 0.000 1.029 134 T CB 1.126 69.992 68.868 -0.002 0.000 1.045 134 T HN 0.273 nan 8.240 nan 0.000 0.460 135 N N 2.809 121.514 118.700 0.008 0.000 1.537 135 N HA -0.352 4.388 4.740 -0.000 0.000 0.143 135 N C 1.665 177.183 175.510 0.013 0.000 0.407 135 N CA 2.942 55.997 53.050 0.009 0.000 1.184 135 N CB -1.663 36.828 38.487 0.006 0.000 1.383 135 N HN 0.884 nan 8.380 nan 0.000 0.425 136 S N 0.556 116.263 115.700 0.012 0.000 2.541 136 S HA 0.265 4.735 4.470 -0.000 0.000 0.219 136 S C 1.175 175.788 174.600 0.023 0.000 1.025 136 S CA 0.051 58.261 58.200 0.018 0.000 0.917 136 S CB -0.036 63.172 63.200 0.015 0.000 0.859 136 S HN 0.398 nan 8.310 nan 0.000 0.584 137 M N 1.794 121.401 119.600 0.011 0.000 2.214 137 M HA 0.173 4.652 4.480 -0.000 0.000 0.306 137 M C -0.047 176.253 176.300 -0.000 0.000 0.998 137 M CA 0.225 55.527 55.300 0.002 0.000 1.071 137 M CB 0.170 32.759 32.600 -0.019 0.000 1.466 137 M HN 0.326 nan 8.290 nan 0.000 0.433 138 V N 0.563 120.466 119.914 -0.019 0.000 3.141 138 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 138 V C -0.782 175.231 176.094 -0.134 0.000 1.157 138 V CA -0.326 61.948 62.300 -0.044 0.000 1.041 138 V CB 2.901 34.730 31.823 0.010 0.000 1.071 138 V HN 0.904 nan 8.190 nan 0.000 0.441 139 T N 4.422 118.879 114.554 -0.162 0.000 2.879 139 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 139 T C -0.993 173.543 174.700 -0.273 0.000 0.993 139 T CA -0.150 61.821 62.100 -0.215 0.000 0.975 139 T CB 1.301 70.091 68.868 -0.130 0.000 0.981 139 T HN 0.446 nan 8.240 nan 0.000 0.439 140 L N 1.748 122.741 121.223 -0.384 0.000 2.304 140 L HA 0.972 5.311 4.340 -0.000 0.000 0.268 140 L C 0.662 177.406 176.870 -0.210 0.000 1.010 140 L CA -0.303 54.315 54.840 -0.370 0.000 0.813 140 L CB 1.912 43.631 42.059 -0.566 0.000 1.315 140 L HN 0.837 nan 8.230 nan 0.000 0.445 141 G N -1.056 107.754 108.800 0.017 0.000 2.684 141 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 141 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 141 G C -2.236 172.894 174.900 0.383 0.000 1.425 141 G CA -0.346 44.895 45.100 0.235 0.000 0.822 141 G HN 0.612 nan 8.290 nan 0.000 0.482 142 c N 0.044 118.868 118.600 0.374 0.000 2.535 142 c HA 0.687 5.257 4.570 -0.000 0.000 0.319 142 c C -0.850 173.339 174.090 0.164 0.000 1.171 142 c CA -0.630 55.822 56.329 0.204 0.000 1.394 142 c CB 0.885 43.392 42.510 -0.005 0.000 1.990 142 c HN 0.793 nan 8.230 nan 0.000 0.466 143 L N 5.662 126.975 121.223 0.150 0.000 2.287 143 L HA 0.709 5.049 4.340 -0.000 0.000 0.287 143 L C -0.615 176.308 176.870 0.088 0.000 1.022 143 L CA 0.114 55.050 54.840 0.161 0.000 0.814 143 L CB 1.399 43.596 42.059 0.230 0.000 1.217 143 L HN 0.493 nan 8.230 nan 0.000 0.420 144 V N 5.500 125.469 119.914 0.091 0.000 2.277 144 V HA 0.449 4.569 4.120 -0.000 0.000 0.269 144 V C 0.230 176.429 176.094 0.175 0.000 1.036 144 V CA -0.657 61.678 62.300 0.058 0.000 0.821 144 V CB 0.483 32.325 31.823 0.030 0.000 1.052 144 V HN 0.712 nan 8.190 nan 0.000 0.462 145 K N 2.652 123.107 120.400 0.091 0.000 2.166 145 K HA 0.646 4.965 4.320 -0.000 0.000 0.245 145 K C 0.888 177.555 176.600 0.112 0.000 0.967 145 K CA -0.098 56.265 56.287 0.127 0.000 0.863 145 K CB 1.633 34.226 32.500 0.156 0.000 1.107 145 K HN 0.904 nan 8.250 nan 0.000 0.436 146 G N 2.979 111.816 108.800 0.062 0.000 2.369 146 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.286 146 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.286 146 G C -0.717 174.228 174.900 0.074 0.000 0.938 146 G CA 1.237 46.351 45.100 0.023 0.000 1.271 146 G HN 0.567 nan 8.290 nan 0.000 0.488 147 Y N -1.491 118.836 120.300 0.046 0.000 2.598 147 Y HA 0.893 5.443 4.550 -0.000 0.000 0.340 147 Y C -0.585 175.463 175.900 0.247 0.000 1.038 147 Y CA -3.271 54.812 58.100 -0.028 0.000 1.100 147 Y CB 1.584 39.855 38.460 -0.315 0.000 1.281 147 Y HN 0.527 nan 8.280 nan 0.000 0.488 148 F N 2.548 122.654 119.950 0.261 0.000 2.680 148 F HA 0.569 5.095 4.527 -0.001 0.000 0.315 148 F C -3.134 172.971 175.800 0.508 0.000 1.099 148 F CA -1.788 56.442 58.000 0.383 0.000 1.033 148 F CB 2.071 41.191 39.000 0.201 0.000 1.285 148 F HN 0.472 nan 8.300 nan 0.000 0.457 149 P HA 0.271 nan 4.420 nan 0.000 0.301 149 P C -0.937 176.340 177.300 -0.039 0.000 1.309 149 P CA -0.270 62.334 63.100 -0.828 0.000 0.782 149 P CB 1.193 32.268 31.700 -1.042 0.000 1.282 150 E N 0.092 120.143 120.200 -0.250 0.000 2.392 150 E HA 0.218 4.568 4.350 -0.000 0.000 0.259 150 E C -1.774 174.768 176.600 -0.096 0.000 1.108 150 E CA -0.764 55.536 56.400 -0.168 0.000 0.916 150 E CB -0.110 29.326 29.700 -0.441 0.000 0.989 150 E HN 0.431 nan 8.360 nan 0.000 0.432 151 P HA 0.390 nan 4.420 nan 0.000 0.319 151 P C -1.045 176.221 177.300 -0.057 0.000 1.291 151 P CA -0.581 62.490 63.100 -0.048 0.000 0.817 151 P CB 1.086 32.746 31.700 -0.067 0.000 1.349 152 V N -5.065 114.757 119.914 -0.153 0.000 3.078 152 V HA 0.777 4.896 4.120 -0.000 0.000 0.311 152 V C -0.875 175.128 176.094 -0.151 0.000 1.138 152 V CA -0.558 61.613 62.300 -0.216 0.000 1.007 152 V CB 1.482 32.999 31.823 -0.510 0.000 1.045 152 V HN 0.491 nan 8.190 nan 0.000 0.432 153 T N 2.474 116.946 114.554 -0.138 0.000 2.786 153 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 153 T C -0.222 174.394 174.700 -0.141 0.000 0.992 153 T CA -0.310 61.723 62.100 -0.111 0.000 0.954 153 T CB 1.367 70.183 68.868 -0.088 0.000 0.934 153 T HN 0.758 nan 8.240 nan 0.000 0.440 163 S N -1.417 114.299 115.700 0.027 0.000 2.829 163 S HA -0.213 4.257 4.470 -0.000 0.000 0.267 163 S C 1.254 175.864 174.600 0.016 0.000 1.293 163 S CA 2.211 60.413 58.200 0.004 0.000 1.375 163 S CB -1.118 62.086 63.200 0.006 0.000 1.700 163 S HN 0.947 nan 8.310 nan 0.000 0.668 164 G N -0.946 107.882 108.800 0.046 0.000 3.302 164 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.216 164 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.216 164 G C 0.619 175.554 174.900 0.058 0.000 1.008 164 G CA 0.564 45.692 45.100 0.047 0.000 0.852 164 G HN 0.640 nan 8.290 nan 0.000 0.485 165 S N 0.083 115.818 115.700 0.058 0.000 2.465 165 S HA 0.107 4.577 4.470 -0.000 0.000 0.241 165 S C 0.847 175.482 174.600 0.058 0.000 1.000 165 S CA 0.656 58.886 58.200 0.052 0.000 0.964 165 S CB -0.073 63.157 63.200 0.051 0.000 0.763 165 S HN 0.364 nan 8.310 nan 0.000 0.512 166 L N 1.946 123.224 121.223 0.092 0.000 2.366 166 L HA 0.294 4.634 4.340 -0.000 0.000 0.266 166 L C 0.313 177.243 176.870 0.100 0.000 1.010 166 L CA -0.261 54.629 54.840 0.083 0.000 0.879 166 L CB 1.257 43.385 42.059 0.115 0.000 1.228 166 L HN 0.134 nan 8.230 nan 0.000 0.439 167 S N -0.509 115.219 115.700 0.047 0.000 2.952 167 S HA 0.166 4.636 4.470 -0.000 0.000 0.251 167 S C 0.035 174.637 174.600 0.003 0.000 1.021 167 S CA -0.475 57.753 58.200 0.047 0.000 1.067 167 S CB 0.718 63.945 63.200 0.044 0.000 1.002 167 S HN 0.393 nan 8.310 nan 0.000 0.574 168 S N 0.790 116.469 115.700 -0.036 0.000 2.482 168 S HA 0.733 5.203 4.470 -0.000 0.000 0.303 168 S C 0.629 175.151 174.600 -0.131 0.000 1.091 168 S CA 0.510 58.673 58.200 -0.062 0.000 1.057 168 S CB 0.583 63.752 63.200 -0.052 0.000 1.031 168 S HN 1.824 nan 8.310 nan 0.000 0.485 172 H N 1.407 120.407 119.070 -0.116 0.000 3.078 172 H HA 0.589 5.145 4.556 -0.000 0.000 0.319 172 H C -0.442 174.677 175.328 -0.348 0.000 0.995 172 H CA -0.573 55.303 56.048 -0.287 0.000 1.417 172 H CB 1.971 31.510 29.762 -0.372 0.000 1.598 172 H HN 0.585 nan 8.280 nan 0.000 0.515 173 T N 4.774 119.227 114.554 -0.168 0.000 2.743 173 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 173 T C 0.232 174.790 174.700 -0.236 0.000 0.972 173 T CA -0.461 61.585 62.100 -0.090 0.000 0.967 173 T CB 0.037 68.917 68.868 0.020 0.000 0.926 173 T HN 0.155 nan 8.240 nan 0.000 0.459 174 F N 4.880 124.892 119.950 0.104 0.000 2.399 174 F HA 0.349 4.876 4.527 -0.000 0.000 0.342 174 F C -1.457 174.391 175.800 0.080 0.000 1.106 174 F CA -2.480 55.567 58.000 0.078 0.000 1.196 174 F CB 0.180 39.228 39.000 0.081 0.000 1.163 174 F HN 0.334 nan 8.300 nan 0.000 0.547 175 P HA 0.049 nan 4.420 nan 0.000 0.264 175 P C -0.602 176.816 177.300 0.197 0.000 1.183 175 P CA -0.212 62.988 63.100 0.166 0.000 0.763 175 P CB 0.366 32.147 31.700 0.135 0.000 0.807 176 A N 2.917 125.848 122.820 0.185 0.000 2.466 176 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 176 A C -0.036 177.699 177.584 0.251 0.000 1.074 176 A CA -0.071 52.110 52.037 0.240 0.000 0.774 176 A CB 0.142 19.272 19.000 0.217 0.000 1.015 176 A HN 0.488 nan 8.150 nan 0.000 0.498 177 V N 3.242 123.302 119.914 0.243 0.000 2.808 177 V HA 0.520 4.640 4.120 -0.000 0.000 0.308 177 V C -0.901 175.230 176.094 0.061 0.000 1.099 177 V CA -0.835 61.559 62.300 0.157 0.000 0.920 177 V CB 1.722 33.601 31.823 0.093 0.000 1.014 177 V HN 0.912 nan 8.190 nan 0.000 0.425 178 L N 5.374 126.573 121.223 -0.041 0.000 2.410 178 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 178 L C 0.099 176.884 176.870 -0.142 0.000 1.144 178 L CA 0.966 55.671 54.840 -0.225 0.000 0.863 178 L CB 0.965 42.880 42.059 -0.239 0.000 1.140 178 L HN 0.870 nan 8.230 nan 0.000 0.463 179 Q N 4.355 124.055 119.800 -0.168 0.000 2.589 179 Q HA 0.505 4.844 4.340 -0.000 0.000 0.245 179 Q C -0.413 175.517 176.000 -0.118 0.000 0.931 179 Q CA -0.187 55.553 55.803 -0.104 0.000 0.730 179 Q CB 0.889 29.591 28.738 -0.060 0.000 1.315 179 Q HN 0.766 nan 8.270 nan 0.000 0.469 184 L N 0.705 121.736 121.223 -0.319 0.000 2.323 184 L HA 0.497 4.837 4.340 -0.000 0.000 0.265 184 L C -0.626 175.997 176.870 -0.412 0.000 1.012 184 L CA -0.949 53.724 54.840 -0.280 0.000 0.820 184 L CB 1.353 43.328 42.059 -0.140 0.000 1.334 184 L HN -0.205 nan 8.230 nan 0.000 0.427 185 Y N -0.344 119.729 120.300 -0.378 0.000 2.335 185 Y HA 0.477 5.027 4.550 -0.000 0.000 0.323 185 Y C 0.301 175.873 175.900 -0.547 0.000 1.224 185 Y CA -0.219 57.531 58.100 -0.583 0.000 1.241 185 Y CB 1.886 39.694 38.460 -1.088 0.000 1.235 185 Y HN 0.382 nan 8.280 nan 0.000 0.492 186 T N 4.135 118.666 114.554 -0.039 0.000 2.912 186 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 186 T C -1.496 173.337 174.700 0.222 0.000 1.052 186 T CA -0.724 61.442 62.100 0.110 0.000 0.996 186 T CB 1.370 70.284 68.868 0.077 0.000 1.070 186 T HN 0.614 nan 8.240 nan 0.000 0.465 187 L N 1.583 122.978 121.223 0.287 0.000 2.479 187 L HA 0.931 5.271 4.340 -0.000 0.000 0.255 187 L C -1.384 175.626 176.870 0.232 0.000 1.026 187 L CA -0.559 54.443 54.840 0.271 0.000 0.842 187 L CB 2.218 44.465 42.059 0.314 0.000 1.444 187 L HN 0.786 nan 8.230 nan 0.000 0.409 188 S N 0.871 116.735 115.700 0.275 0.000 2.546 188 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 188 S C -1.117 173.726 174.600 0.405 0.000 1.121 188 S CA -0.528 57.846 58.200 0.291 0.000 0.887 188 S CB 1.732 65.077 63.200 0.242 0.000 1.094 188 S HN 0.834 nan 8.310 nan 0.000 0.474 189 S N 1.536 117.450 115.700 0.357 0.000 2.532 189 S HA 0.758 5.227 4.470 -0.000 0.000 0.299 189 S C -0.410 174.481 174.600 0.485 0.000 1.105 189 S CA -0.375 58.064 58.200 0.399 0.000 1.018 189 S CB 1.086 64.500 63.200 0.358 0.000 1.021 189 S HN 1.365 nan 8.310 nan 0.000 0.483 190 S N 3.058 118.960 115.700 0.336 0.000 2.638 190 S HA 0.854 5.324 4.470 -0.000 0.000 0.298 190 S C -0.745 173.727 174.600 -0.215 0.000 1.111 190 S CA -0.718 57.555 58.200 0.122 0.000 1.027 190 S CB 1.625 64.925 63.200 0.167 0.000 1.064 190 S HN 0.945 nan 8.310 nan 0.000 0.525 191 V N 1.563 121.148 119.914 -0.548 0.000 2.668 191 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 191 V C -0.911 174.843 176.094 -0.567 0.000 1.071 191 V CA -0.159 61.655 62.300 -0.809 0.000 0.894 191 V CB 2.138 32.953 31.823 -1.680 0.000 1.008 191 V HN 1.136 nan 8.190 nan 0.000 0.425 192 T N 6.285 120.578 114.554 -0.436 0.000 2.794 192 T HA 0.717 5.066 4.350 -0.000 0.000 0.280 192 T C -0.638 173.909 174.700 -0.255 0.000 0.987 192 T CA -0.278 61.637 62.100 -0.307 0.000 0.993 192 T CB 1.252 69.971 68.868 -0.248 0.000 0.939 192 T HN 1.120 nan 8.240 nan 0.000 0.449 193 V N 1.977 121.769 119.914 -0.203 0.000 2.888 193 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 193 V C -3.106 172.950 176.094 -0.063 0.000 1.114 193 V CA -3.211 59.010 62.300 -0.131 0.000 0.940 193 V CB 1.584 33.327 31.823 -0.133 0.000 1.021 193 V HN 0.482 nan 8.190 nan 0.000 0.426 194 P HA 0.077 nan 4.420 nan 0.000 0.261 194 P C 1.248 178.568 177.300 0.032 0.000 1.173 194 P CA 0.852 63.950 63.100 -0.003 0.000 0.760 194 P CB 0.731 32.431 31.700 -0.000 0.000 0.783 195 S N 1.199 116.922 115.700 0.038 0.000 2.441 195 S HA -0.169 4.301 4.470 -0.000 0.000 0.242 195 S C 1.047 175.692 174.600 0.076 0.000 1.018 195 S CA 1.060 59.303 58.200 0.071 0.000 0.988 195 S CB -1.074 62.157 63.200 0.052 0.000 0.778 195 S HN 0.645 nan 8.310 nan 0.000 0.498 199 W N 2.665 123.957 121.300 -0.013 0.000 2.915 199 W HA 0.720 5.380 4.660 -0.000 0.000 0.337 199 W C -2.935 173.581 176.519 -0.005 0.000 1.102 199 W CA -1.720 55.620 57.345 -0.008 0.000 1.224 199 W CB 1.749 31.199 29.460 -0.017 0.000 1.416 199 W HN -0.108 nan 8.180 nan 0.000 0.503 203 E N 2.680 122.908 120.200 0.047 0.000 2.313 203 E HA 0.435 4.784 4.350 -0.000 0.000 0.272 203 E C -0.330 176.372 176.600 0.170 0.000 1.038 203 E CA -0.193 56.260 56.400 0.088 0.000 0.863 203 E CB 1.007 30.765 29.700 0.098 0.000 1.060 203 E HN 0.517 nan 8.360 nan 0.000 0.402 204 T N -1.167 113.475 114.554 0.147 0.000 2.907 204 T HA 0.312 4.661 4.350 -0.000 0.000 0.298 204 T C -0.031 174.815 174.700 0.243 0.000 1.017 204 T CA -0.812 61.413 62.100 0.208 0.000 1.118 204 T CB 0.642 69.592 68.868 0.137 0.000 0.948 204 T HN 0.133 nan 8.240 nan 0.000 0.531 205 V N 3.550 123.649 119.914 0.309 0.000 2.444 205 V HA 0.549 4.669 4.120 -0.000 0.000 0.294 205 V C 0.272 176.526 176.094 0.266 0.000 1.022 205 V CA -0.582 61.870 62.300 0.254 0.000 0.850 205 V CB 1.866 33.779 31.823 0.151 0.000 0.992 205 V HN 1.228 nan 8.190 nan 0.000 0.426 209 N N 2.787 121.252 118.700 -0.391 0.000 2.469 209 N HA 0.629 5.368 4.740 -0.000 0.000 0.253 209 N C -0.600 174.763 175.510 -0.244 0.000 0.970 209 N CA -0.581 52.324 53.050 -0.240 0.000 0.940 209 N CB 1.905 40.300 38.487 -0.154 0.000 1.128 209 N HN 0.689 nan 8.380 nan 0.000 0.503 210 V N 0.650 120.440 119.914 -0.208 0.000 2.547 210 V HA 0.868 4.988 4.120 -0.000 0.000 0.299 210 V C -0.031 175.979 176.094 -0.141 0.000 1.040 210 V CA -0.894 61.290 62.300 -0.194 0.000 0.913 210 V CB 1.329 33.028 31.823 -0.207 0.000 0.992 210 V HN 0.815 nan 8.190 nan 0.000 0.449 211 A N 2.441 125.184 122.820 -0.128 0.000 2.381 211 A HA 0.609 4.928 4.320 -0.000 0.000 0.299 211 A C -0.784 176.770 177.584 -0.050 0.000 1.049 211 A CA -0.484 51.505 52.037 -0.081 0.000 0.715 211 A CB 0.870 19.823 19.000 -0.078 0.000 1.222 211 A HN 0.988 nan 8.150 nan 0.000 0.428 212 H N 4.869 123.851 119.070 -0.147 0.000 2.632 212 H HA 0.255 4.811 4.556 -0.000 0.000 0.258 212 H C -2.078 173.194 175.328 -0.093 0.000 1.278 212 H CA -2.075 53.883 56.048 -0.150 0.000 1.352 212 H CB 1.194 30.873 29.762 -0.139 0.000 1.418 212 H HN 0.379 nan 8.280 nan 0.000 0.513 213 P HA -0.273 nan 4.420 nan 0.000 0.218 213 P C 1.488 178.607 177.300 -0.301 0.000 1.165 213 P CA 2.385 65.352 63.100 -0.222 0.000 0.922 213 P CB 0.114 31.709 31.700 -0.176 0.000 0.794 214 A N -0.354 122.168 122.820 -0.497 0.000 1.958 214 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 214 A C 2.181 179.600 177.584 -0.274 0.000 1.178 214 A CA 2.772 54.566 52.037 -0.404 0.000 0.642 214 A CB -1.528 17.183 19.000 -0.483 0.000 0.816 214 A HN 0.418 nan 8.150 nan 0.000 0.453 215 S N -3.015 112.498 115.700 -0.312 0.000 2.540 215 S HA 0.309 4.779 4.470 -0.000 0.000 0.218 215 S C 0.690 175.277 174.600 -0.021 0.000 0.977 215 S CA 0.817 59.001 58.200 -0.026 0.000 0.918 215 S CB -0.097 63.237 63.200 0.223 0.000 0.806 215 S HN 0.713 nan 8.310 nan 0.000 0.496 216 S N 1.701 117.356 115.700 -0.075 0.000 3.533 216 S HA -0.143 4.327 4.470 -0.000 0.000 0.347 216 S C 0.383 174.972 174.600 -0.019 0.000 1.101 216 S CA 1.063 59.234 58.200 -0.047 0.000 1.009 216 S CB -2.156 61.023 63.200 -0.035 0.000 0.916 216 S HN 1.125 nan 8.310 nan 0.000 0.496 217 T N -0.812 113.744 114.554 0.003 0.000 2.895 217 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 217 T C -0.763 173.931 174.700 -0.009 0.000 1.014 217 T CA -0.830 61.276 62.100 0.009 0.000 1.037 217 T CB 2.102 70.991 68.868 0.035 0.000 1.006 217 T HN 0.407 nan 8.240 nan 0.000 0.468 218 K N 1.987 122.372 120.400 -0.025 0.000 2.541 218 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 218 K C -1.722 174.848 176.600 -0.050 0.000 0.950 218 K CA -0.756 55.503 56.287 -0.045 0.000 0.805 218 K CB 1.746 34.219 32.500 -0.045 0.000 1.166 218 K HN 0.549 nan 8.250 nan 0.000 0.430 219 V N 2.224 122.096 119.914 -0.071 0.000 2.881 219 V HA 0.548 4.667 4.120 -0.000 0.000 0.316 219 V C -0.683 175.359 176.094 -0.086 0.000 1.070 219 V CA -0.794 61.462 62.300 -0.072 0.000 0.976 219 V CB 1.940 33.711 31.823 -0.086 0.000 1.038 219 V HN 0.851 nan 8.190 nan 0.000 0.446 220 D N 1.661 122.021 120.400 -0.067 0.000 2.787 220 D HA 0.556 5.195 4.640 -0.000 0.000 0.246 220 D C -0.940 175.332 176.300 -0.046 0.000 1.150 220 D CA -0.558 53.402 54.000 -0.067 0.000 0.864 220 D CB 2.703 43.479 40.800 -0.039 0.000 1.481 220 D HN 0.379 nan 8.370 nan 0.000 0.509 221 K N 1.641 122.009 120.400 -0.053 0.000 2.507 221 K HA 0.320 4.639 4.320 -0.000 0.000 0.252 221 K C -0.807 175.814 176.600 0.035 0.000 0.943 221 K CA -0.645 55.638 56.287 -0.007 0.000 0.808 221 K CB 1.686 34.176 32.500 -0.016 0.000 1.142 221 K HN 0.111 nan 8.250 nan 0.000 0.426 222 K N 3.989 124.434 120.400 0.075 0.000 2.118 222 K HA 0.488 4.808 4.320 -0.000 0.000 0.267 222 K C 0.077 176.776 176.600 0.165 0.000 0.991 222 K CA -0.804 55.558 56.287 0.126 0.000 0.916 222 K CB 0.954 33.523 32.500 0.116 0.000 1.041 222 K HN 0.271 nan 8.250 nan 0.000 0.455 226 V N 0.000 120.114 119.914 0.333 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.465 62.300 0.274 0.000 1.235 226 V CB 0.000 31.906 31.823 0.139 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556