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 2a6d_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSXXXX NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 0.000 176.517 176.600 -0.138 0.000 1.382 1 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 1 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 2 V N 3.246 122.982 119.914 -0.297 0.000 2.508 2 V HA 0.293 4.413 4.120 0.000 0.000 0.281 2 V C 0.223 176.042 176.094 -0.459 0.000 1.041 2 V CA 0.045 62.087 62.300 -0.429 0.000 1.016 2 V CB 1.071 32.477 31.823 -0.694 0.000 0.984 2 V HN 0.608 nan 8.190 nan 0.000 0.478 3 Q N 4.141 123.795 119.800 -0.243 0.000 2.451 3 Q HA 0.815 5.155 4.340 0.000 0.000 0.281 3 Q C -1.603 174.353 176.000 -0.074 0.000 1.099 3 Q CA -0.607 55.102 55.803 -0.156 0.000 0.806 3 Q CB 2.120 30.811 28.738 -0.079 0.000 1.419 3 Q HN 0.675 nan 8.270 nan 0.000 0.427 4 L N 2.335 123.532 121.223 -0.043 0.000 2.620 4 L HA 0.401 4.741 4.340 0.000 0.000 0.261 4 L C -1.177 175.693 176.870 0.000 0.000 0.978 4 L CA -0.272 54.566 54.840 -0.004 0.000 0.897 4 L CB 2.089 44.138 42.059 -0.016 0.000 1.207 4 L HN 0.562 nan 8.230 nan 0.000 0.425 5 Q N 2.440 122.241 119.800 0.002 0.000 2.278 5 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 5 Q C -0.704 175.297 176.000 0.002 0.000 0.928 5 Q CA -0.333 55.472 55.803 0.004 0.000 0.932 5 Q CB 2.109 30.848 28.738 0.002 0.000 1.221 5 Q HN 0.456 nan 8.270 nan 0.000 0.434 6 Q N 0.403 120.209 119.800 0.011 0.000 2.169 6 Q HA 0.430 4.770 4.340 0.000 0.000 0.234 6 Q C -0.313 175.710 176.000 0.037 0.000 0.980 6 Q CA -0.582 55.236 55.803 0.025 0.000 0.941 6 Q CB 1.375 30.127 28.738 0.023 0.000 1.199 6 Q HN 0.583 nan 8.270 nan 0.000 0.496 7 S N -0.267 115.472 115.700 0.064 0.000 2.608 7 S HA 0.260 4.730 4.470 0.000 0.000 0.261 7 S C 0.262 174.889 174.600 0.045 0.000 1.314 7 S CA -0.463 57.772 58.200 0.059 0.000 0.992 7 S CB 0.543 63.791 63.200 0.080 0.000 0.935 7 S HN 0.677 nan 8.310 nan 0.000 0.564 8 G N 0.015 108.837 108.800 0.037 0.000 2.684 8 G HA2 0.476 4.436 3.960 0.000 0.000 0.255 8 G HA3 0.476 4.436 3.960 0.000 0.000 0.255 8 G C 0.077 174.997 174.900 0.034 0.000 1.219 8 G CA -0.250 44.866 45.100 0.026 0.000 0.901 8 G HN 0.928 nan 8.290 nan 0.000 0.548 9 A N -0.441 122.394 122.820 0.025 0.000 2.406 9 A HA 0.540 4.860 4.320 0.000 0.000 0.243 9 A C 0.359 177.969 177.584 0.045 0.000 1.082 9 A CA 0.022 52.080 52.037 0.035 0.000 0.786 9 A CB 0.353 19.363 19.000 0.018 0.000 1.029 9 A HN 0.629 nan 8.150 nan 0.000 0.495 10 E N -0.501 119.738 120.200 0.065 0.000 2.317 10 E HA 0.489 4.840 4.350 0.000 0.000 0.270 10 E C -1.905 174.748 176.600 0.089 0.000 0.885 10 E CA -0.811 55.631 56.400 0.070 0.000 0.760 10 E CB 2.191 31.933 29.700 0.070 0.000 1.227 10 E HN 0.389 nan 8.360 nan 0.000 0.434 11 L N 2.862 124.139 121.223 0.090 0.000 2.316 11 L HA 0.379 4.719 4.340 0.000 0.000 0.280 11 L C -1.169 175.768 176.870 0.112 0.000 1.006 11 L CA -0.743 54.173 54.840 0.126 0.000 0.836 11 L CB 1.458 43.597 42.059 0.134 0.000 1.221 11 L HN 0.368 nan 8.230 nan 0.000 0.418 12 V N 2.222 122.205 119.914 0.114 0.000 2.733 12 V HA 0.606 4.726 4.120 0.000 0.000 0.306 12 V C -0.090 176.049 176.094 0.075 0.000 1.084 12 V CA -1.014 61.336 62.300 0.083 0.000 0.905 12 V CB 1.674 33.534 31.823 0.063 0.000 1.010 12 V HN 0.697 nan 8.190 nan 0.000 0.424 13 R N 2.477 123.010 120.500 0.055 0.000 2.583 13 R HA 0.422 4.762 4.340 0.000 0.000 0.274 13 R C 0.807 177.125 176.300 0.031 0.000 0.998 13 R CA 0.832 56.953 56.100 0.035 0.000 1.081 13 R CB 1.134 31.447 30.300 0.022 0.000 0.940 13 R HN 1.210 nan 8.270 nan 0.000 0.413 14 A N 2.188 125.023 122.820 0.025 0.000 2.387 14 A HA 0.347 4.667 4.320 0.000 0.000 0.251 14 A C 1.441 179.034 177.584 0.015 0.000 1.113 14 A CA 0.595 52.647 52.037 0.025 0.000 0.794 14 A CB -0.335 18.677 19.000 0.020 0.000 1.069 14 A HN 0.958 nan 8.150 nan 0.000 0.506 15 G N -1.098 107.711 108.800 0.014 0.000 2.377 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.250 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.250 15 G C 1.120 176.022 174.900 0.003 0.000 1.039 15 G CA 1.320 46.424 45.100 0.006 0.000 0.625 15 G HN 1.396 nan 8.290 nan 0.000 0.526 16 S N -0.070 115.635 115.700 0.008 0.000 2.602 16 S HA 0.661 5.131 4.470 0.000 0.000 0.257 16 S C 0.696 175.295 174.600 -0.001 0.000 1.250 16 S CA 0.947 59.149 58.200 0.004 0.000 0.986 16 S CB 0.609 63.816 63.200 0.012 0.000 1.040 16 S HN 1.887 nan 8.310 nan 0.000 0.562 17 S N -0.594 115.101 115.700 -0.008 0.000 2.556 17 S HA 0.774 5.245 4.470 0.000 0.000 0.271 17 S C -1.410 173.175 174.600 -0.025 0.000 1.135 17 S CA -0.742 57.445 58.200 -0.022 0.000 0.858 17 S CB 1.432 64.612 63.200 -0.034 0.000 1.114 17 S HN 0.574 nan 8.310 nan 0.000 0.468 18 V N 0.855 120.742 119.914 -0.044 0.000 2.971 18 V HA 0.613 4.733 4.120 0.000 0.000 0.309 18 V C -1.097 174.951 176.094 -0.076 0.000 1.130 18 V CA -0.946 61.328 62.300 -0.043 0.000 0.964 18 V CB 2.222 34.030 31.823 -0.026 0.000 1.029 18 V HN 0.968 nan 8.190 nan 0.000 0.427 19 K N 4.443 124.813 120.400 -0.049 0.000 2.483 19 K HA 0.664 4.984 4.320 0.000 0.000 0.256 19 K C -0.722 175.895 176.600 0.029 0.000 0.961 19 K CA -0.466 55.796 56.287 -0.042 0.000 0.873 19 K CB 1.902 34.381 32.500 -0.035 0.000 1.107 19 K HN 0.846 nan 8.250 nan 0.000 0.432 20 M N -0.446 119.153 119.600 -0.001 0.000 2.409 20 M HA 0.492 4.972 4.480 0.000 0.000 0.329 20 M C -0.425 175.984 176.300 0.182 0.000 1.180 20 M CA -0.384 54.968 55.300 0.087 0.000 1.053 20 M CB 1.541 34.190 32.600 0.081 0.000 1.586 20 M HN 0.112 nan 8.290 nan 0.000 0.461 21 S N 0.975 116.774 115.700 0.166 0.000 2.565 21 S HA 0.585 5.055 4.470 0.000 0.000 0.290 21 S C -1.061 173.587 174.600 0.080 0.000 1.150 21 S CA -0.750 57.470 58.200 0.035 0.000 1.058 21 S CB 1.571 64.761 63.200 -0.017 0.000 1.032 21 S HN 0.817 nan 8.310 nan 0.000 0.510 22 c N 4.088 122.682 118.600 -0.010 0.000 2.789 22 c HA 0.497 5.067 4.570 0.000 0.000 0.324 22 c C -0.522 173.544 174.090 -0.040 0.000 1.042 22 c CA -0.806 55.516 56.329 -0.012 0.000 1.396 22 c CB -0.771 41.702 42.510 -0.063 0.000 1.870 22 c HN 0.949 nan 8.230 nan 0.000 0.470 23 K N 4.278 124.652 120.400 -0.043 0.000 2.253 23 K HA 0.680 5.000 4.320 0.000 0.000 0.277 23 K C 0.281 176.904 176.600 0.038 0.000 1.053 23 K CA -0.037 56.222 56.287 -0.046 0.000 0.892 23 K CB 1.163 33.624 32.500 -0.065 0.000 1.102 23 K HN 0.843 nan 8.250 nan 0.000 0.469 24 A N 2.589 125.483 122.820 0.124 0.000 2.286 24 A HA 0.529 4.849 4.320 0.000 0.000 0.286 24 A C -0.463 177.261 177.584 0.232 0.000 1.097 24 A CA -0.303 51.921 52.037 0.311 0.000 0.821 24 A CB 0.842 20.298 19.000 0.761 0.000 1.076 24 A HN 0.777 nan 8.150 nan 0.000 0.490 25 S N -0.588 115.288 115.700 0.294 0.000 2.547 25 S HA 0.586 5.056 4.470 0.000 0.000 0.270 25 S C 0.193 174.949 174.600 0.261 0.000 1.150 25 S CA 0.549 58.867 58.200 0.197 0.000 0.850 25 S CB 0.877 64.126 63.200 0.081 0.000 1.118 25 S HN 2.719 nan 8.310 nan 0.000 0.461 26 G N 1.023 109.949 108.800 0.210 0.000 2.137 26 G HA2 -0.085 3.875 3.960 0.000 0.000 0.237 26 G HA3 -0.085 3.875 3.960 0.000 0.000 0.237 26 G C -0.213 174.896 174.900 0.348 0.000 1.002 26 G CA 1.027 46.242 45.100 0.192 0.000 0.702 26 G HN 2.274 nan 8.290 nan 0.000 0.515 27 Y N -3.905 116.444 120.300 0.082 0.000 2.810 27 Y HA 0.555 5.105 4.550 0.000 0.000 0.355 27 Y C -0.046 175.962 175.900 0.179 0.000 1.211 27 Y CA -0.844 57.329 58.100 0.121 0.000 1.112 27 Y CB 0.136 38.648 38.460 0.087 0.000 1.383 27 Y HN 0.188 nan 8.280 nan 0.000 0.458 28 T N 3.762 118.277 114.554 -0.065 0.000 2.825 28 T HA 0.024 4.374 4.350 0.000 0.000 0.270 28 T C 0.504 174.989 174.700 -0.358 0.000 0.919 28 T CA 0.237 62.273 62.100 -0.108 0.000 1.159 28 T CB -0.435 68.463 68.868 0.050 0.000 0.889 28 T HN 0.574 nan 8.240 nan 0.000 0.565 29 F N 3.804 123.427 119.950 -0.544 0.000 2.192 29 F HA -0.199 4.328 4.527 0.000 0.000 0.301 29 F C 2.515 178.239 175.800 -0.126 0.000 1.079 29 F CA 1.912 59.634 58.000 -0.463 0.000 1.303 29 F CB -0.385 38.474 39.000 -0.235 0.000 1.024 29 F HN 0.591 nan 8.300 nan 0.000 0.494 30 T N -3.847 110.655 114.554 -0.087 0.000 3.055 30 T HA -0.061 4.289 4.350 0.000 0.000 0.265 30 T C 2.019 176.658 174.700 -0.102 0.000 1.111 30 T CA 0.939 62.989 62.100 -0.085 0.000 1.118 30 T CB -0.438 68.448 68.868 0.030 0.000 0.909 30 T HN 0.238 nan 8.240 nan 0.000 0.501 31 S N -0.067 115.582 115.700 -0.085 0.000 2.562 31 S HA 0.265 4.735 4.470 0.000 0.000 0.221 31 S C -0.674 173.690 174.600 -0.394 0.000 0.975 31 S CA -0.503 57.572 58.200 -0.207 0.000 0.918 31 S CB -0.271 62.785 63.200 -0.239 0.000 0.772 31 S HN 0.635 nan 8.310 nan 0.000 0.531 32 Y N -0.565 119.716 120.300 -0.032 0.000 2.562 32 Y HA 0.596 5.147 4.550 0.000 0.000 0.345 32 Y C 0.553 176.433 175.900 -0.035 0.000 1.045 32 Y CA -1.204 56.901 58.100 0.008 0.000 1.028 32 Y CB 0.824 39.356 38.460 0.120 0.000 1.297 32 Y HN -0.027 nan 8.280 nan 0.000 0.463 33 G N 2.101 110.990 108.800 0.148 0.000 2.503 33 G HA2 0.504 4.464 3.960 0.000 0.000 0.257 33 G HA3 0.504 4.464 3.960 0.000 0.000 0.257 33 G C -0.840 174.138 174.900 0.130 0.000 1.214 33 G CA -0.369 44.838 45.100 0.178 0.000 0.839 33 G HN 0.376 nan 8.290 nan 0.000 0.559 34 I N 1.319 121.998 120.570 0.182 0.000 2.377 34 I HA 0.324 4.494 4.170 0.000 0.000 0.293 34 I C -0.203 175.969 176.117 0.092 0.000 0.987 34 I CA -0.930 60.402 61.300 0.054 0.000 1.185 34 I CB 1.506 39.555 38.000 0.081 0.000 1.341 34 I HN 0.416 nan 8.210 nan 0.000 0.455 35 N N 4.421 123.012 118.700 -0.180 0.000 2.457 35 N HA 0.618 5.359 4.740 0.000 0.000 0.290 35 N C -1.719 173.532 175.510 -0.431 0.000 1.232 35 N CA -0.385 52.562 53.050 -0.171 0.000 0.852 35 N CB 1.644 39.885 38.487 -0.409 0.000 1.313 35 N HN 0.372 nan 8.380 nan 0.000 0.522 36 W N 0.403 121.546 121.300 -0.263 0.000 2.884 36 W HA 0.543 5.203 4.660 0.000 0.000 0.336 36 W C -1.327 175.103 176.519 -0.149 0.000 1.038 36 W CA -0.567 56.665 57.345 -0.187 0.000 1.247 36 W CB 1.077 30.410 29.460 -0.211 0.000 1.351 36 W HN 0.016 nan 8.180 nan 0.000 0.446 37 V N 3.353 123.379 119.914 0.187 0.000 2.581 37 V HA 0.526 4.646 4.120 0.000 0.000 0.303 37 V C -0.245 176.078 176.094 0.382 0.000 1.041 37 V CA -1.335 61.137 62.300 0.287 0.000 0.907 37 V CB 1.877 33.929 31.823 0.383 0.000 0.994 37 V HN 0.391 nan 8.190 nan 0.000 0.442 38 K N 3.094 123.658 120.400 0.273 0.000 2.207 38 K HA 0.623 4.943 4.320 0.000 0.000 0.255 38 K C -0.938 175.759 176.600 0.161 0.000 0.941 38 K CA -0.603 55.766 56.287 0.136 0.000 0.825 38 K CB 1.734 34.285 32.500 0.086 0.000 1.119 38 K HN 0.748 nan 8.250 nan 0.000 0.430 39 Q N 3.696 123.535 119.800 0.064 0.000 2.274 39 Q HA 0.322 4.662 4.340 0.000 0.000 0.268 39 Q C -1.418 174.601 176.000 0.033 0.000 1.015 39 Q CA -0.775 55.103 55.803 0.126 0.000 0.775 39 Q CB 1.539 30.439 28.738 0.270 0.000 1.256 39 Q HN 0.586 nan 8.270 nan 0.000 0.442 40 R N 3.696 124.232 120.500 0.060 0.000 2.589 40 R HA 0.323 4.663 4.340 0.000 0.000 0.293 40 R C -1.847 174.490 176.300 0.063 0.000 0.963 40 R CA -1.926 54.203 56.100 0.048 0.000 0.905 40 R CB 1.141 31.481 30.300 0.066 0.000 1.144 40 R HN 0.459 nan 8.270 nan 0.000 0.459 41 P HA -0.205 nan 4.420 nan 0.000 0.219 41 P C 0.774 178.111 177.300 0.061 0.000 1.151 41 P CA 1.255 64.392 63.100 0.063 0.000 0.850 41 P CB 0.104 31.844 31.700 0.067 0.000 0.784 42 G N -1.292 107.546 108.800 0.063 0.000 3.356 42 G HA2 0.283 4.243 3.960 0.000 0.000 0.239 42 G HA3 0.283 4.243 3.960 0.000 0.000 0.239 42 G C 0.485 175.423 174.900 0.063 0.000 1.252 42 G CA 0.451 45.587 45.100 0.060 0.000 1.611 42 G HN 0.619 nan 8.290 nan 0.000 0.580 43 Q N -1.309 118.527 119.800 0.061 0.000 1.455 43 Q HA 0.353 4.693 4.340 0.000 0.000 0.185 43 Q C 1.255 177.299 176.000 0.075 0.000 1.218 43 Q CA 1.366 57.205 55.803 0.059 0.000 0.213 43 Q CB -1.284 27.482 28.738 0.046 0.000 5.065 43 Q HN 2.756 nan 8.270 nan 0.000 0.333 44 G N -1.667 107.176 108.800 0.072 0.000 2.722 44 G HA2 0.359 4.319 3.960 0.000 0.000 0.686 44 G HA3 0.359 4.319 3.960 0.000 0.000 0.686 44 G C -0.357 174.620 174.900 0.127 0.000 1.282 44 G CA -0.198 44.959 45.100 0.096 0.000 0.817 44 G HN 1.856 nan 8.290 nan 0.000 0.605 45 L N 1.672 122.988 121.223 0.156 0.000 2.319 45 L HA 0.490 4.830 4.340 0.000 0.000 0.281 45 L C 0.687 177.723 176.870 0.275 0.000 1.005 45 L CA -0.772 54.197 54.840 0.214 0.000 0.828 45 L CB 1.617 43.801 42.059 0.208 0.000 1.227 45 L HN 0.664 nan 8.230 nan 0.000 0.415 46 E N 1.394 121.776 120.200 0.303 0.000 2.349 46 E HA 0.120 4.470 4.350 0.000 0.000 0.262 46 E C -1.331 175.521 176.600 0.420 0.000 1.088 46 E CA -0.556 56.071 56.400 0.378 0.000 0.899 46 E CB 1.539 31.515 29.700 0.460 0.000 1.044 46 E HN 0.418 nan 8.360 nan 0.000 0.420 47 W N 4.038 125.484 121.300 0.244 0.000 2.282 47 W HA 0.300 4.960 4.660 0.000 0.000 0.322 47 W C 0.069 176.661 176.519 0.122 0.000 1.011 47 W CA -0.546 56.900 57.345 0.169 0.000 1.392 47 W CB -0.106 29.482 29.460 0.214 0.000 1.215 47 W HN 0.583 nan 8.180 nan 0.000 0.394 48 I N 3.891 124.236 120.570 -0.375 0.000 2.072 48 I HA 0.047 4.217 4.170 0.000 0.000 0.235 48 I C 1.488 177.126 176.117 -0.798 0.000 1.058 48 I CA 1.827 62.709 61.300 -0.697 0.000 1.320 48 I CB -0.593 37.024 38.000 -0.638 0.000 1.047 48 I HN 0.471 nan 8.210 nan 0.000 0.397 49 G N -1.728 106.450 108.800 -1.038 0.000 2.338 49 G HA2 0.321 4.281 3.960 0.000 0.000 0.295 49 G HA3 0.321 4.281 3.960 0.000 0.000 0.295 49 G C -2.097 172.465 174.900 -0.562 0.000 1.461 49 G CA -0.582 43.809 45.100 -1.181 0.000 0.817 49 G HN 0.065 nan 8.290 nan 0.000 0.556 50 Y N 0.535 120.588 120.300 -0.411 0.000 2.457 50 Y HA 0.863 5.413 4.550 0.000 0.000 0.333 50 Y C -0.527 175.343 175.900 -0.050 0.000 1.119 50 Y CA -1.972 56.099 58.100 -0.048 0.000 1.143 50 Y CB 1.791 40.385 38.460 0.223 0.000 1.230 50 Y HN 0.758 nan 8.280 nan 0.000 0.469 51 I N 5.739 126.145 120.570 -0.274 0.000 2.548 51 I HA 0.332 4.502 4.170 0.000 0.000 0.287 51 I C -1.768 174.290 176.117 -0.098 0.000 1.103 51 I CA -0.666 60.412 61.300 -0.370 0.000 1.049 51 I CB 1.319 39.282 38.000 -0.063 0.000 1.232 51 I HN 0.800 nan 8.210 nan 0.000 0.429 52 N N 9.075 127.696 118.700 -0.132 0.000 2.437 52 N HA 0.349 5.089 4.740 0.000 0.000 0.243 52 N C -2.067 173.466 175.510 0.039 0.000 1.041 52 N CA -2.088 51.036 53.050 0.124 0.000 0.940 52 N CB 1.592 40.179 38.487 0.166 0.000 1.133 52 N HN 0.397 nan 8.380 nan 0.000 0.506 53 P HA -0.112 nan 4.420 nan 0.000 0.217 53 P C 1.101 178.434 177.300 0.054 0.000 1.148 53 P CA 1.246 64.336 63.100 -0.017 0.000 0.834 53 P CB 0.179 31.650 31.700 -0.382 0.000 0.783 54 G N 0.180 108.993 108.800 0.022 0.000 2.394 54 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 54 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 54 G C 1.227 176.159 174.900 0.053 0.000 1.176 54 G CA 0.624 45.747 45.100 0.038 0.000 0.786 54 G HN 0.337 nan 8.290 nan 0.000 0.533 55 N N 0.433 119.169 118.700 0.059 0.000 2.373 55 N HA 0.099 4.839 4.740 0.000 0.000 0.181 55 N C 1.716 177.284 175.510 0.096 0.000 1.082 55 N CA 1.093 54.191 53.050 0.080 0.000 0.885 55 N CB 0.018 38.563 38.487 0.097 0.000 0.977 55 N HN 0.489 nan 8.380 nan 0.000 0.462 56 G N 0.638 109.490 108.800 0.085 0.000 2.189 56 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 56 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 56 G C -0.150 174.779 174.900 0.048 0.000 0.975 56 G CA 0.474 45.613 45.100 0.065 0.000 0.644 56 G HN 0.609 nan 8.290 nan 0.000 0.537 57 Y N 2.510 122.777 120.300 -0.055 0.000 2.610 57 Y HA 0.396 4.946 4.550 0.000 0.000 0.332 57 Y C 1.082 176.862 175.900 -0.201 0.000 1.201 57 Y CA 1.119 59.168 58.100 -0.085 0.000 1.465 57 Y CB 0.656 39.078 38.460 -0.063 0.000 1.283 57 Y HN 0.485 nan 8.280 nan 0.000 0.563 58 T N 3.160 117.464 114.554 -0.416 0.000 2.901 58 T HA 0.593 4.943 4.350 0.000 0.000 0.293 58 T C -1.429 173.129 174.700 -0.237 0.000 1.084 58 T CA -1.193 60.729 62.100 -0.297 0.000 1.008 58 T CB 1.933 70.753 68.868 -0.079 0.000 1.170 58 T HN 0.522 nan 8.240 nan 0.000 0.509 59 K N 1.453 121.751 120.400 -0.170 0.000 2.637 59 K HA 0.514 4.835 4.320 0.000 0.000 0.248 59 K C -2.110 174.441 176.600 -0.082 0.000 0.971 59 K CA -0.620 55.711 56.287 0.074 0.000 0.858 59 K CB 0.414 33.112 32.500 0.331 0.000 1.170 59 K HN 0.658 nan 8.250 nan 0.000 0.443 60 Y N 1.139 121.389 120.300 -0.083 0.000 2.458 60 Y HA 0.377 4.928 4.550 0.000 0.000 0.322 60 Y C 0.762 176.628 175.900 -0.056 0.000 1.259 60 Y CA -0.780 57.242 58.100 -0.131 0.000 1.302 60 Y CB 1.152 39.565 38.460 -0.078 0.000 1.314 60 Y HN 0.624 nan 8.280 nan 0.000 0.509 61 N N 1.118 119.877 118.700 0.099 0.000 2.457 61 N HA 0.053 4.793 4.740 0.000 0.000 0.250 61 N C 0.530 176.184 175.510 0.240 0.000 0.982 61 N CA -0.133 53.046 53.050 0.215 0.000 0.941 61 N CB 0.830 39.477 38.487 0.267 0.000 1.120 61 N HN 0.684 nan 8.380 nan 0.000 0.505 62 E N 3.347 123.661 120.200 0.189 0.000 2.277 62 E HA -0.324 4.026 4.350 0.000 0.000 0.216 62 E C 1.523 178.158 176.600 0.060 0.000 1.068 62 E CA 1.982 58.451 56.400 0.116 0.000 0.866 62 E CB 0.007 29.764 29.700 0.095 0.000 0.749 62 E HN 0.834 nan 8.360 nan 0.000 0.465 63 K N -1.608 118.808 120.400 0.026 0.000 2.365 63 K HA -0.086 4.235 4.320 0.000 0.000 0.199 63 K C 1.332 177.729 176.600 -0.337 0.000 1.045 63 K CA 1.274 57.464 56.287 -0.162 0.000 0.962 63 K CB -0.170 32.181 32.500 -0.248 0.000 0.759 63 K HN 0.140 nan 8.250 nan 0.000 0.469 64 F N 1.115 121.113 119.950 0.080 0.000 2.727 64 F HA 0.318 4.845 4.527 0.000 0.000 0.302 64 F C 0.812 176.658 175.800 0.077 0.000 1.107 64 F CA -0.499 57.548 58.000 0.079 0.000 1.277 64 F CB 0.335 39.381 39.000 0.078 0.000 1.079 64 F HN -0.157 nan 8.300 nan 0.000 0.594 65 K N -0.058 120.474 120.400 0.220 0.000 2.397 65 K HA 0.290 4.610 4.320 0.000 0.000 0.265 65 K C 1.404 177.964 176.600 -0.067 0.000 0.982 65 K CA 1.178 57.465 56.287 -0.001 0.000 0.931 65 K CB 0.180 32.631 32.500 -0.083 0.000 0.943 65 K HN 0.324 nan 8.250 nan 0.000 0.501 66 G N 2.126 110.817 108.800 -0.182 0.000 2.550 66 G HA2 -0.335 3.625 3.960 0.000 0.000 0.233 66 G HA3 -0.335 3.625 3.960 0.000 0.000 0.233 66 G C 0.879 175.731 174.900 -0.080 0.000 1.170 66 G CA 0.682 45.705 45.100 -0.129 0.000 0.693 66 G HN 0.606 nan 8.290 nan 0.000 0.512 67 K N 0.925 121.310 120.400 -0.026 0.000 2.262 67 K HA 0.307 4.627 4.320 0.000 0.000 0.200 67 K C 1.012 177.611 176.600 -0.002 0.000 1.049 67 K CA 1.231 57.517 56.287 -0.001 0.000 0.979 67 K CB 0.190 32.717 32.500 0.045 0.000 0.773 67 K HN 0.492 nan 8.250 nan 0.000 0.474 68 T N 0.268 114.838 114.554 0.026 0.000 2.895 68 T HA 0.493 4.843 4.350 0.000 0.000 0.283 68 T C -0.515 174.220 174.700 0.057 0.000 1.014 68 T CA -0.650 61.481 62.100 0.051 0.000 1.037 68 T CB 1.915 70.889 68.868 0.176 0.000 1.006 68 T HN -0.175 nan 8.240 nan 0.000 0.468 69 T N 2.985 117.558 114.554 0.031 0.000 3.143 69 T HA 0.372 4.722 4.350 0.000 0.000 0.312 69 T C -0.727 173.963 174.700 -0.017 0.000 0.986 69 T CA -0.586 61.540 62.100 0.043 0.000 1.024 69 T CB 0.448 69.281 68.868 -0.059 0.000 1.030 69 T HN 0.385 nan 8.240 nan 0.000 0.448 70 L N 4.691 125.957 121.223 0.072 0.000 2.264 70 L HA 0.553 4.894 4.340 0.000 0.000 0.287 70 L C 0.657 177.532 176.870 0.008 0.000 1.039 70 L CA -0.627 54.153 54.840 -0.101 0.000 0.829 70 L CB 0.761 42.662 42.059 -0.263 0.000 1.211 70 L HN 0.701 nan 8.230 nan 0.000 0.427 71 T N 0.279 114.864 114.554 0.052 0.000 2.908 71 T HA 0.796 5.146 4.350 0.000 0.000 0.290 71 T C -0.103 174.775 174.700 0.297 0.000 1.034 71 T CA -0.705 61.468 62.100 0.121 0.000 1.010 71 T CB 2.348 71.246 68.868 0.049 0.000 1.068 71 T HN 0.128 nan 8.240 nan 0.000 0.481 72 V N 0.286 120.370 119.914 0.283 0.000 3.284 72 V HA 0.725 4.845 4.120 0.000 0.000 0.309 72 V C -0.492 175.808 176.094 0.343 0.000 1.190 72 V CA -0.885 61.645 62.300 0.383 0.000 1.038 72 V CB 1.803 33.853 31.823 0.378 0.000 1.198 72 V HN 1.062 nan 8.190 nan 0.000 0.465 73 D N -0.354 120.218 120.400 0.287 0.000 2.714 73 D HA 0.212 4.852 4.640 0.000 0.000 0.264 73 D C 0.797 177.114 176.300 0.029 0.000 1.231 73 D CA -0.337 53.765 54.000 0.170 0.000 0.802 73 D CB 0.629 41.579 40.800 0.250 0.000 1.319 73 D HN 0.519 nan 8.370 nan 0.000 0.528 74 K N -0.215 120.252 120.400 0.112 0.000 2.366 74 K HA -0.162 4.159 4.320 0.000 0.000 0.202 74 K C 1.640 178.237 176.600 -0.006 0.000 1.045 74 K CA 0.882 57.236 56.287 0.112 0.000 0.934 74 K CB 0.171 32.777 32.500 0.177 0.000 0.746 74 K HN 0.153 nan 8.250 nan 0.000 0.470 75 S N 1.001 116.690 115.700 -0.018 0.000 2.345 75 S HA -0.089 4.381 4.470 0.000 0.000 0.219 75 S C 1.822 176.378 174.600 -0.074 0.000 1.031 75 S CA 1.519 59.702 58.200 -0.028 0.000 0.984 75 S CB -0.015 63.182 63.200 -0.005 0.000 0.874 75 S HN 0.400 nan 8.310 nan 0.000 0.451 76 S N 0.359 115.997 115.700 -0.103 0.000 2.597 76 S HA 0.332 4.802 4.470 0.000 0.000 0.224 76 S C 0.280 174.708 174.600 -0.286 0.000 0.955 76 S CA 0.275 58.398 58.200 -0.129 0.000 0.933 76 S CB -0.305 62.858 63.200 -0.062 0.000 0.788 76 S HN 0.400 nan 8.310 nan 0.000 0.488 77 S N 1.178 116.576 115.700 -0.502 0.000 3.242 77 S HA -0.114 4.357 4.470 0.000 0.000 0.357 77 S C -0.271 173.669 174.600 -1.100 0.000 0.897 77 S CA 0.823 58.275 58.200 -1.246 0.000 1.349 77 S CB -1.732 61.030 63.200 -0.729 0.000 0.981 77 S HN 0.756 nan 8.310 nan 0.000 0.558 78 T N 1.627 115.640 114.554 -0.902 0.000 3.237 78 T HA 0.611 4.961 4.350 0.000 0.000 0.319 78 T C -0.069 174.464 174.700 -0.279 0.000 1.037 78 T CA 0.053 61.891 62.100 -0.437 0.000 1.048 78 T CB 1.609 70.267 68.868 -0.349 0.000 1.081 78 T HN 0.757 nan 8.240 nan 0.000 0.455 79 A N 3.068 125.871 122.820 -0.028 0.000 2.293 79 A HA 0.888 5.208 4.320 0.000 0.000 0.302 79 A C -1.370 176.173 177.584 -0.068 0.000 1.119 79 A CA -0.403 51.732 52.037 0.163 0.000 0.823 79 A CB 0.488 19.746 19.000 0.430 0.000 1.097 79 A HN 0.771 nan 8.150 nan 0.000 0.491 80 Y N -0.436 120.005 120.300 0.234 0.000 2.570 80 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 80 Y C -0.047 175.667 175.900 -0.310 0.000 1.014 80 Y CA -0.755 57.367 58.100 0.036 0.000 1.063 80 Y CB 2.295 40.744 38.460 -0.018 0.000 1.272 80 Y HN 0.693 nan 8.280 nan 0.000 0.477 81 M N 2.364 121.718 119.600 -0.410 0.000 2.267 81 M HA 0.358 4.838 4.480 0.000 0.000 0.289 81 M C -1.863 174.190 176.300 -0.413 0.000 1.043 81 M CA -0.415 54.437 55.300 -0.747 0.000 0.928 81 M CB 1.913 33.535 32.600 -1.630 0.000 1.613 81 M HN 0.793 nan 8.290 nan 0.000 0.450 82 Q N 5.318 124.944 119.800 -0.291 0.000 2.341 82 Q HA 0.548 4.888 4.340 0.000 0.000 0.268 82 Q C -1.973 173.916 176.000 -0.185 0.000 1.013 82 Q CA -0.561 55.124 55.803 -0.196 0.000 0.798 82 Q CB 1.462 30.122 28.738 -0.131 0.000 1.253 82 Q HN 0.796 nan 8.270 nan 0.000 0.457 83 L N 4.045 125.157 121.223 -0.185 0.000 2.295 83 L HA 0.585 4.925 4.340 0.000 0.000 0.285 83 L C 0.062 176.890 176.870 -0.070 0.000 1.035 83 L CA -0.508 54.253 54.840 -0.132 0.000 0.806 83 L CB 1.403 43.360 42.059 -0.170 0.000 1.214 83 L HN 0.542 nan 8.230 nan 0.000 0.426 84 R N 1.034 121.511 120.500 -0.039 0.000 2.873 84 R HA 0.446 4.786 4.340 0.000 0.000 0.264 84 R C -0.002 176.295 176.300 -0.006 0.000 1.026 84 R CA -0.804 55.280 56.100 -0.026 0.000 1.002 84 R CB 1.814 32.092 30.300 -0.036 0.000 1.174 84 R HN 0.639 nan 8.270 nan 0.000 0.488 85 S N 0.867 116.563 115.700 -0.006 0.000 3.405 85 S HA -0.159 4.311 4.470 0.000 0.000 0.373 85 S C 0.274 174.884 174.600 0.017 0.000 0.939 85 S CA 0.124 58.325 58.200 0.002 0.000 1.295 85 S CB -1.575 61.623 63.200 -0.004 0.000 0.919 85 S HN 0.387 nan 8.310 nan 0.000 0.535 86 L N 0.943 122.180 121.223 0.023 0.000 2.473 86 L HA 0.421 4.761 4.340 0.000 0.000 0.265 86 L C 1.262 178.159 176.870 0.045 0.000 1.243 86 L CA 0.633 55.500 54.840 0.045 0.000 0.822 86 L CB 0.369 42.459 42.059 0.050 0.000 1.101 86 L HN 0.676 nan 8.230 nan 0.000 0.507 87 T N -3.857 110.734 114.554 0.062 0.000 2.681 87 T HA 0.223 4.574 4.350 0.000 0.000 0.296 87 T C 0.409 175.150 174.700 0.067 0.000 1.157 87 T CA -0.459 61.672 62.100 0.052 0.000 1.025 87 T CB 1.292 70.188 68.868 0.046 0.000 1.441 87 T HN 0.324 nan 8.240 nan 0.000 0.504 88 S N -0.172 115.560 115.700 0.054 0.000 2.522 88 S HA 0.014 4.484 4.470 0.000 0.000 0.227 88 S C 1.611 176.256 174.600 0.074 0.000 0.986 88 S CA 0.738 58.975 58.200 0.060 0.000 0.929 88 S CB -0.386 62.836 63.200 0.037 0.000 0.769 88 S HN 0.778 nan 8.310 nan 0.000 0.529 89 E N 2.166 122.411 120.200 0.074 0.000 2.347 89 E HA -0.160 4.190 4.350 0.000 0.000 0.196 89 E C -0.429 176.247 176.600 0.127 0.000 1.008 89 E CA 1.096 57.547 56.400 0.084 0.000 0.852 89 E CB 0.010 29.750 29.700 0.066 0.000 0.783 89 E HN 0.685 nan 8.360 nan 0.000 0.505 90 D N -0.068 120.425 120.400 0.155 0.000 3.010 90 D HA 0.184 4.824 4.640 0.000 0.000 0.347 90 D C -1.031 175.417 176.300 0.246 0.000 1.340 90 D CA -0.461 53.681 54.000 0.237 0.000 0.858 90 D CB 1.099 42.094 40.800 0.325 0.000 1.111 90 D HN -0.202 nan 8.370 nan 0.000 0.482 91 S N 0.600 116.396 115.700 0.159 0.000 2.422 91 S HA 0.817 5.288 4.470 0.000 0.000 0.308 91 S C -0.369 174.267 174.600 0.060 0.000 1.097 91 S CA -0.387 57.895 58.200 0.137 0.000 1.099 91 S CB 1.162 64.438 63.200 0.126 0.000 0.976 91 S HN 0.641 nan 8.310 nan 0.000 0.471 92 A N 2.680 125.483 122.820 -0.028 0.000 2.552 92 A HA 0.723 5.043 4.320 0.000 0.000 0.308 92 A C -1.645 175.768 177.584 -0.285 0.000 1.114 92 A CA -0.533 51.397 52.037 -0.179 0.000 0.610 92 A CB 0.500 19.321 19.000 -0.298 0.000 1.402 92 A HN 0.694 nan 8.150 nan 0.000 0.563 93 V N 0.777 120.489 119.914 -0.337 0.000 2.384 93 V HA 0.674 4.795 4.120 0.000 0.000 0.287 93 V C -1.786 174.005 176.094 -0.504 0.000 1.020 93 V CA -0.456 61.640 62.300 -0.339 0.000 0.850 93 V CB 0.818 32.490 31.823 -0.252 0.000 0.987 93 V HN 0.675 nan 8.190 nan 0.000 0.436 94 Y N 6.517 126.705 120.300 -0.186 0.000 2.331 94 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 94 Y C -0.143 175.632 175.900 -0.208 0.000 0.992 94 Y CA -0.482 57.589 58.100 -0.050 0.000 1.121 94 Y CB 1.324 39.873 38.460 0.148 0.000 1.184 94 Y HN 0.560 nan 8.280 nan 0.000 0.469 95 F N 2.398 122.512 119.950 0.272 0.000 2.425 95 F HA 0.631 5.158 4.527 0.000 0.000 0.331 95 F C 0.100 175.763 175.800 -0.229 0.000 1.085 95 F CA -0.966 57.110 58.000 0.126 0.000 1.028 95 F CB 1.234 40.454 39.000 0.366 0.000 1.177 95 F HN 0.513 nan 8.300 nan 0.000 0.487 96 c N 1.038 119.447 118.600 -0.319 0.000 2.563 96 c HA 1.010 5.580 4.570 0.000 0.000 0.314 96 c C -0.466 173.303 174.090 -0.535 0.000 1.199 96 c CA -0.800 54.989 56.329 -0.900 0.000 1.564 96 c CB 0.421 42.089 42.510 -1.404 0.000 2.173 96 c HN 1.109 nan 8.230 nan 0.000 0.485 97 A N 2.640 125.062 122.820 -0.663 0.000 2.566 97 A HA 0.878 5.198 4.320 0.000 0.000 0.292 97 A C -0.862 176.497 177.584 -0.375 0.000 1.112 97 A CA -0.740 50.930 52.037 -0.613 0.000 0.707 97 A CB 1.285 19.506 19.000 -1.298 0.000 1.302 97 A HN 1.054 nan 8.150 nan 0.000 0.409 98 R N 0.545 120.913 120.500 -0.221 0.000 2.410 98 R HA 0.557 4.897 4.340 0.000 0.000 0.288 98 R C -0.535 175.727 176.300 -0.062 0.000 1.051 98 R CA 0.009 56.034 56.100 -0.125 0.000 1.021 98 R CB 0.975 31.163 30.300 -0.187 0.000 1.032 98 R HN 0.650 nan 8.270 nan 0.000 0.481 99 S N 2.312 118.017 115.700 0.009 0.000 2.451 99 S HA 0.491 4.961 4.470 0.000 0.000 0.301 99 S C -0.882 173.726 174.600 0.013 0.000 1.116 99 S CA -0.631 57.579 58.200 0.016 0.000 1.093 99 S CB 1.366 64.553 63.200 -0.022 0.000 1.017 99 S HN 0.345 nan 8.310 nan 0.000 0.482 100 V N 4.530 124.305 119.914 -0.232 0.000 2.919 100 V HA 0.415 4.535 4.120 0.000 0.000 0.316 100 V C 0.084 176.095 176.094 -0.139 0.000 1.077 100 V CA -0.598 61.597 62.300 -0.174 0.000 0.977 100 V CB 1.793 33.326 31.823 -0.483 0.000 1.039 100 V HN 0.995 nan 8.190 nan 0.000 0.441 101 Y N 2.940 123.208 120.300 -0.053 0.000 2.170 101 Y HA 0.133 4.683 4.550 0.000 0.000 0.280 101 Y C 0.587 176.411 175.900 -0.126 0.000 1.097 101 Y CA 0.993 59.033 58.100 -0.099 0.000 1.087 101 Y CB -0.187 38.240 38.460 -0.056 0.000 1.016 101 Y HN 0.597 nan 8.280 nan 0.000 0.485 102 Y N 0.926 121.160 120.300 -0.110 0.000 2.552 102 Y HA -0.155 4.395 4.550 0.000 0.000 0.053 102 Y C 0.553 176.175 175.900 -0.463 0.000 1.736 102 Y CA 0.066 58.092 58.100 -0.123 0.000 1.384 102 Y CB -0.600 37.885 38.460 0.042 0.000 2.030 102 Y HN 0.690 nan 8.280 nan 0.000 0.262 103 G N 4.439 112.518 108.800 -1.202 0.000 2.900 103 G HA2 0.299 4.259 3.960 0.000 0.000 0.335 103 G HA3 0.299 4.259 3.960 0.000 0.000 0.335 103 G C 1.308 175.773 174.900 -0.726 0.000 0.194 103 G CA 1.414 45.966 45.100 -0.913 0.000 1.227 103 G HN 2.534 nan 8.290 nan 0.000 0.354 104 G N 0.446 108.870 108.800 -0.626 0.000 2.420 104 G HA2 -0.013 3.947 3.960 0.000 0.000 0.221 104 G HA3 -0.013 3.947 3.960 0.000 0.000 0.221 104 G C 0.550 175.114 174.900 -0.560 0.000 1.117 104 G CA 1.136 45.972 45.100 -0.440 0.000 0.657 104 G HN 2.324 nan 8.290 nan 0.000 0.512 105 S N -1.246 113.970 115.700 -0.808 0.000 2.565 105 S HA 0.611 5.081 4.470 0.000 0.000 0.274 105 S C -0.919 173.197 174.600 -0.806 0.000 1.144 105 S CA -0.578 57.146 58.200 -0.794 0.000 0.849 105 S CB 0.552 63.525 63.200 -0.377 0.000 1.103 105 S HN 0.854 nan 8.310 nan 0.000 0.455 106 Y N 2.625 122.727 120.300 -0.329 0.000 2.326 106 Y HA 0.532 5.082 4.550 0.000 0.000 0.333 106 Y C 0.306 175.962 175.900 -0.406 0.000 1.240 106 Y CA -0.111 57.769 58.100 -0.367 0.000 1.365 106 Y CB 0.318 38.596 38.460 -0.303 0.000 1.289 106 Y HN 0.676 nan 8.280 nan 0.000 0.548 107 Y N -1.316 118.826 120.300 -0.264 0.000 2.588 107 Y HA 0.740 5.290 4.550 0.000 0.000 0.343 107 Y C -1.999 173.648 175.900 -0.422 0.000 1.065 107 Y CA -3.098 54.685 58.100 -0.528 0.000 1.038 107 Y CB 0.635 38.908 38.460 -0.311 0.000 1.297 107 Y HN 0.300 nan 8.280 nan 0.000 0.467 108 F N 2.295 122.351 119.950 0.176 0.000 2.391 108 F HA 0.328 4.855 4.527 0.000 0.000 0.359 108 F C 0.473 176.381 175.800 0.180 0.000 1.122 108 F CA -1.473 56.507 58.000 -0.033 0.000 1.120 108 F CB 0.967 39.763 39.000 -0.341 0.000 1.142 108 F HN 0.652 nan 8.300 nan 0.000 0.483 109 D N 0.714 121.224 120.400 0.183 0.000 2.389 109 D HA 0.026 4.666 4.640 0.000 0.000 0.206 109 D C -0.422 175.841 176.300 -0.061 0.000 1.055 109 D CA 0.324 54.345 54.000 0.035 0.000 0.856 109 D CB -0.203 40.485 40.800 -0.187 0.000 0.957 109 D HN 0.512 nan 8.370 nan 0.000 0.509 110 Y N -0.549 119.806 120.300 0.092 0.000 2.361 110 Y HA 0.389 4.939 4.550 0.000 0.000 0.328 110 Y C -0.898 175.020 175.900 0.030 0.000 1.044 110 Y CA -1.555 56.593 58.100 0.081 0.000 1.085 110 Y CB 1.289 39.692 38.460 -0.096 0.000 1.194 110 Y HN -0.237 nan 8.280 nan 0.000 0.438 111 W N 1.126 122.496 121.300 0.116 0.000 2.767 111 W HA 0.775 5.435 4.660 0.000 0.000 0.375 111 W C 0.351 176.897 176.519 0.044 0.000 1.461 111 W CA -0.824 56.547 57.345 0.044 0.000 1.415 111 W CB 0.480 29.939 29.460 -0.002 0.000 1.581 111 W HN 0.539 nan 8.180 nan 0.000 0.672 112 G N -0.625 108.406 108.800 0.385 0.000 2.667 112 G HA2 0.419 4.379 3.960 0.000 0.000 0.310 112 G HA3 0.419 4.379 3.960 0.000 0.000 0.310 112 G C -0.324 174.767 174.900 0.318 0.000 1.259 112 G CA -0.612 44.626 45.100 0.230 0.000 1.019 112 G HN 0.374 nan 8.290 nan 0.000 0.496 113 Q N -0.466 119.440 119.800 0.177 0.000 2.436 113 Q HA 0.356 4.696 4.340 0.000 0.000 0.209 113 Q C 1.248 177.312 176.000 0.106 0.000 0.965 113 Q CA 0.326 56.226 55.803 0.162 0.000 0.910 113 Q CB -0.530 28.252 28.738 0.073 0.000 0.980 113 Q HN 1.512 nan 8.270 nan 0.000 0.491 114 G N -0.433 108.370 108.800 0.005 0.000 2.819 114 G HA2 -0.145 3.815 3.960 0.000 0.000 0.682 114 G HA3 -0.145 3.815 3.960 0.000 0.000 0.682 114 G C -0.631 174.151 174.900 -0.198 0.000 1.481 114 G CA -0.297 44.571 45.100 -0.386 0.000 0.904 114 G HN 0.196 nan 8.290 nan 0.000 0.563 115 T N 1.546 116.011 114.554 -0.149 0.000 2.824 115 T HA 0.655 5.005 4.350 0.000 0.000 0.282 115 T C 0.316 175.017 174.700 0.002 0.000 0.993 115 T CA -0.066 62.027 62.100 -0.012 0.000 0.967 115 T CB 1.675 70.598 68.868 0.093 0.000 0.960 115 T HN 0.789 nan 8.240 nan 0.000 0.441 116 T N 3.579 118.134 114.554 0.002 0.000 2.817 116 T HA 0.516 4.866 4.350 0.000 0.000 0.293 116 T C -0.387 174.367 174.700 0.089 0.000 0.964 116 T CA -0.429 61.680 62.100 0.015 0.000 1.085 116 T CB 0.481 69.349 68.868 -0.000 0.000 0.921 116 T HN 0.347 nan 8.240 nan 0.000 0.502 117 L N 3.382 124.683 121.223 0.131 0.000 2.346 117 L HA 0.678 5.019 4.340 0.000 0.000 0.276 117 L C -0.502 176.459 176.870 0.153 0.000 1.006 117 L CA 0.001 54.954 54.840 0.188 0.000 0.817 117 L CB 2.148 44.427 42.059 0.365 0.000 1.272 117 L HN 0.571 nan 8.230 nan 0.000 0.421 118 T N 4.076 118.722 114.554 0.153 0.000 2.881 118 T HA 0.457 4.808 4.350 0.000 0.000 0.291 118 T C -1.024 173.783 174.700 0.178 0.000 0.990 118 T CA -0.329 61.875 62.100 0.173 0.000 0.976 118 T CB 1.542 70.526 68.868 0.193 0.000 0.970 118 T HN 0.295 nan 8.240 nan 0.000 0.438 119 V N 3.490 123.501 119.914 0.162 0.000 2.259 119 V HA 0.603 4.723 4.120 0.000 0.000 0.267 119 V C 0.140 176.298 176.094 0.107 0.000 1.051 119 V CA -0.243 62.133 62.300 0.127 0.000 0.830 119 V CB 0.658 32.544 31.823 0.105 0.000 1.080 119 V HN 0.862 nan 8.190 nan 0.000 0.467 120 S N 2.480 118.250 115.700 0.116 0.000 2.595 120 S HA 0.547 5.017 4.470 0.000 0.000 0.281 120 S C 0.614 175.191 174.600 -0.038 0.000 1.117 120 S CA -0.400 57.811 58.200 0.019 0.000 0.873 120 S CB 2.397 65.612 63.200 0.025 0.000 1.108 120 S HN 0.489 nan 8.310 nan 0.000 0.477 121 S N 1.355 116.972 115.700 -0.137 0.000 2.568 121 S HA 0.438 4.908 4.470 0.000 0.000 0.232 121 S C 0.443 174.926 174.600 -0.194 0.000 0.975 121 S CA -0.137 57.996 58.200 -0.111 0.000 0.949 121 S CB 0.265 63.416 63.200 -0.081 0.000 0.829 121 S HN 0.827 nan 8.310 nan 0.000 0.479 122 A N 2.010 124.556 122.820 -0.456 0.000 2.287 122 A HA 0.660 4.981 4.320 0.000 0.000 0.273 122 A C 0.213 177.666 177.584 -0.218 0.000 1.091 122 A CA -0.173 51.505 52.037 -0.599 0.000 0.817 122 A CB 0.501 18.659 19.000 -1.403 0.000 1.069 122 A HN 0.116 nan 8.150 nan 0.000 0.492 123 K N 0.431 120.862 120.400 0.052 0.000 2.385 123 K HA 0.415 4.735 4.320 0.000 0.000 0.248 123 K C -0.157 176.681 176.600 0.396 0.000 0.955 123 K CA -0.398 56.048 56.287 0.265 0.000 0.816 123 K CB 1.528 34.108 32.500 0.133 0.000 1.250 123 K HN 0.929 nan 8.250 nan 0.000 0.434 124 T N -0.496 114.257 114.554 0.332 0.000 2.777 124 T HA -0.037 4.313 4.350 0.000 0.000 0.273 124 T C 0.111 174.974 174.700 0.272 0.000 1.016 124 T CA 0.573 62.837 62.100 0.274 0.000 1.156 124 T CB -0.319 68.618 68.868 0.116 0.000 1.019 124 T HN 0.571 nan 8.240 nan 0.000 0.503 125 T N 5.253 120.021 114.554 0.357 0.000 3.395 125 T HA 0.517 4.867 4.350 0.000 0.000 0.330 125 T C -3.153 171.712 174.700 0.275 0.000 1.076 125 T CA -1.404 60.856 62.100 0.266 0.000 1.070 125 T CB 1.468 70.469 68.868 0.221 0.000 1.119 125 T HN 0.496 nan 8.240 nan 0.000 0.462 126 P HA 0.242 nan 4.420 nan 0.000 0.268 126 P C -2.401 174.919 177.300 0.034 0.000 1.208 126 P CA -0.828 62.364 63.100 0.153 0.000 0.777 126 P CB 0.050 31.812 31.700 0.104 0.000 0.875 127 P HA 0.169 nan 4.420 nan 0.000 0.282 127 P C -0.851 176.393 177.300 -0.093 0.000 1.287 127 P CA -0.278 62.797 63.100 -0.041 0.000 0.792 127 P CB 0.839 32.477 31.700 -0.103 0.000 1.163 128 S N -0.296 115.300 115.700 -0.174 0.000 2.733 128 S HA 0.310 4.780 4.470 0.000 0.000 0.307 128 S C -0.384 173.832 174.600 -0.640 0.000 1.127 128 S CA -0.557 57.395 58.200 -0.414 0.000 1.097 128 S CB 0.382 63.298 63.200 -0.474 0.000 1.003 128 S HN 0.142 nan 8.310 nan 0.000 0.477 129 V N 5.239 124.871 119.914 -0.469 0.000 2.427 129 V HA 0.317 4.437 4.120 0.000 0.000 0.268 129 V C -1.029 174.864 176.094 -0.335 0.000 1.046 129 V CA -0.262 61.842 62.300 -0.327 0.000 0.970 129 V CB -0.348 31.369 31.823 -0.177 0.000 1.001 129 V HN 0.696 nan 8.190 nan 0.000 0.476 130 Y N 6.518 126.840 120.300 0.038 0.000 2.328 130 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 130 Y C -2.069 173.871 175.900 0.066 0.000 0.960 130 Y CA -3.543 54.584 58.100 0.046 0.000 1.134 130 Y CB 1.764 40.252 38.460 0.046 0.000 1.166 130 Y HN 0.452 nan 8.280 nan 0.000 0.464 131 P HA 0.137 nan 4.420 nan 0.000 0.271 131 P C -0.803 176.602 177.300 0.173 0.000 1.220 131 P CA 0.170 63.383 63.100 0.188 0.000 0.768 131 P CB 1.175 32.965 31.700 0.151 0.000 0.848 132 L N 3.104 124.441 121.223 0.189 0.000 2.276 132 L HA 0.662 5.003 4.340 0.000 0.000 0.286 132 L C 0.488 177.426 176.870 0.114 0.000 1.024 132 L CA -0.609 54.315 54.840 0.141 0.000 0.826 132 L CB 1.418 43.566 42.059 0.149 0.000 1.211 132 L HN 0.399 nan 8.230 nan 0.000 0.422 133 A N 4.771 127.638 122.820 0.079 0.000 2.423 133 A HA 0.951 5.271 4.320 0.000 0.000 0.304 133 A C -2.473 175.133 177.584 0.037 0.000 1.104 133 A CA -1.289 50.782 52.037 0.057 0.000 0.757 133 A CB 1.091 20.125 19.000 0.057 0.000 1.313 133 A HN 0.504 nan 8.150 nan 0.000 0.423 134 P HA 0.393 nan 4.420 nan 0.000 0.274 134 P C 0.380 177.689 177.300 0.015 0.000 1.264 134 P CA 0.019 63.129 63.100 0.016 0.000 0.795 134 P CB 0.346 32.052 31.700 0.011 0.000 1.064 135 G N -0.567 108.239 108.800 0.010 0.000 2.451 135 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 135 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 135 G C -0.118 174.786 174.900 0.007 0.000 1.166 135 G CA -0.325 44.780 45.100 0.008 0.000 0.884 135 G HN 0.571 nan 8.290 nan 0.000 0.514 142 S N -0.140 115.557 115.700 -0.005 0.000 2.388 142 S HA 0.252 4.722 4.470 0.000 0.000 0.223 142 S C 0.633 175.228 174.600 -0.010 0.000 1.034 142 S CA 0.450 58.647 58.200 -0.006 0.000 0.963 142 S CB 0.156 63.352 63.200 -0.006 0.000 0.827 142 S HN 0.154 nan 8.310 nan 0.000 0.481 143 M N 1.741 121.335 119.600 -0.011 0.000 2.578 143 M HA 0.599 5.079 4.480 0.000 0.000 0.321 143 M C -0.858 175.432 176.300 -0.018 0.000 1.182 143 M CA -0.719 54.572 55.300 -0.016 0.000 0.965 143 M CB 1.317 33.909 32.600 -0.015 0.000 1.694 143 M HN 0.053 nan 8.290 nan 0.000 0.461 144 V N 1.637 121.534 119.914 -0.027 0.000 2.760 144 V HA 0.657 4.777 4.120 0.000 0.000 0.309 144 V C -0.926 175.141 176.094 -0.045 0.000 1.077 144 V CA -0.158 62.125 62.300 -0.028 0.000 0.910 144 V CB 2.408 34.216 31.823 -0.024 0.000 1.008 144 V HN 0.954 nan 8.190 nan 0.000 0.424 145 T N 7.747 122.280 114.554 -0.036 0.000 2.794 145 T HA 0.713 5.063 4.350 0.000 0.000 0.280 145 T C -0.481 174.188 174.700 -0.050 0.000 0.987 145 T CA -0.119 61.951 62.100 -0.051 0.000 0.993 145 T CB 1.289 70.149 68.868 -0.014 0.000 0.939 145 T HN 0.478 nan 8.240 nan 0.000 0.449 146 L N 1.625 122.783 121.223 -0.108 0.000 2.267 146 L HA 0.972 5.312 4.340 0.000 0.000 0.264 146 L C 0.744 177.589 176.870 -0.042 0.000 1.021 146 L CA -0.307 54.488 54.840 -0.076 0.000 0.861 146 L CB 1.664 43.643 42.059 -0.133 0.000 1.443 146 L HN 0.864 nan 8.230 nan 0.000 0.475 147 G N -1.655 107.217 108.800 0.120 0.000 2.600 147 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 147 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 147 G C -2.323 172.886 174.900 0.515 0.000 1.408 147 G CA -0.388 44.900 45.100 0.313 0.000 0.782 147 G HN 0.655 nan 8.290 nan 0.000 0.482 148 c N -0.107 118.783 118.600 0.482 0.000 2.701 148 c HA 0.703 5.273 4.570 0.000 0.000 0.336 148 c C -1.290 172.931 174.090 0.218 0.000 1.123 148 c CA -0.659 55.848 56.329 0.297 0.000 1.326 148 c CB 0.594 43.169 42.510 0.109 0.000 1.833 148 c HN 0.890 nan 8.230 nan 0.000 0.473 149 L N 6.803 128.135 121.223 0.182 0.000 2.280 149 L HA 0.751 5.091 4.340 0.000 0.000 0.287 149 L C -0.595 176.334 176.870 0.097 0.000 1.023 149 L CA 0.064 55.009 54.840 0.176 0.000 0.819 149 L CB 1.518 43.721 42.059 0.241 0.000 1.212 149 L HN 0.540 nan 8.230 nan 0.000 0.420 150 V N 4.789 124.768 119.914 0.108 0.000 2.311 150 V HA 0.556 4.676 4.120 0.000 0.000 0.275 150 V C -0.117 176.082 176.094 0.176 0.000 1.022 150 V CA -0.713 61.639 62.300 0.086 0.000 0.830 150 V CB 0.724 32.599 31.823 0.086 0.000 1.012 150 V HN 0.805 nan 8.190 nan 0.000 0.452 151 K N 3.253 123.711 120.400 0.097 0.000 2.435 151 K HA 0.707 5.028 4.320 0.000 0.000 0.251 151 K C 0.609 177.242 176.600 0.054 0.000 0.954 151 K CA 0.020 56.359 56.287 0.087 0.000 0.820 151 K CB 2.072 34.647 32.500 0.126 0.000 1.292 151 K HN 1.059 nan 8.250 nan 0.000 0.436 152 G N 2.210 111.005 108.800 -0.008 0.000 2.198 152 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 152 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 152 G C -0.681 174.248 174.900 0.049 0.000 1.042 152 G CA 0.945 46.045 45.100 -0.000 0.000 0.791 152 G HN 0.721 nan 8.290 nan 0.000 0.502 153 Y N -2.062 118.252 120.300 0.024 0.000 2.528 153 Y HA 0.868 5.418 4.550 0.000 0.000 0.335 153 Y C -0.466 175.568 175.900 0.225 0.000 1.093 153 Y CA -2.536 55.533 58.100 -0.051 0.000 1.134 153 Y CB 1.620 39.840 38.460 -0.401 0.000 1.253 153 Y HN 0.464 nan 8.280 nan 0.000 0.478 154 F N 4.060 124.223 119.950 0.355 0.000 2.652 154 F HA 0.548 5.075 4.527 0.000 0.000 0.320 154 F C -3.042 173.031 175.800 0.456 0.000 1.115 154 F CA -1.974 56.283 58.000 0.429 0.000 1.053 154 F CB 2.182 41.334 39.000 0.253 0.000 1.297 154 F HN 0.451 nan 8.300 nan 0.000 0.471 155 P HA 0.281 nan 4.420 nan 0.000 0.321 155 P C -0.899 176.334 177.300 -0.112 0.000 1.304 155 P CA -0.213 62.327 63.100 -0.933 0.000 0.759 155 P CB 1.275 32.352 31.700 -1.040 0.000 1.385 156 E N -0.071 119.966 120.200 -0.272 0.000 2.391 156 E HA 0.230 4.580 4.350 0.000 0.000 0.255 156 E C -1.745 174.780 176.600 -0.126 0.000 1.187 156 E CA -0.950 55.362 56.400 -0.146 0.000 0.941 156 E CB -0.412 29.122 29.700 -0.276 0.000 1.010 156 E HN 0.462 nan 8.360 nan 0.000 0.458 157 P HA 0.337 nan 4.420 nan 0.000 0.293 157 P C -1.077 176.132 177.300 -0.152 0.000 1.305 157 P CA -0.591 62.438 63.100 -0.118 0.000 0.874 157 P CB 1.338 32.977 31.700 -0.101 0.000 1.288 158 V N -4.333 115.454 119.914 -0.212 0.000 2.841 158 V HA 0.699 4.819 4.120 0.000 0.000 0.310 158 V C -0.675 175.323 176.094 -0.160 0.000 1.090 158 V CA -0.486 61.659 62.300 -0.259 0.000 0.930 158 V CB 1.472 32.976 31.823 -0.532 0.000 1.014 158 V HN 0.474 nan 8.190 nan 0.000 0.425 159 T N 3.514 117.985 114.554 -0.140 0.000 2.772 159 T HA 0.673 5.023 4.350 0.000 0.000 0.288 159 T C -0.461 174.160 174.700 -0.131 0.000 0.994 159 T CA -0.343 61.690 62.100 -0.112 0.000 0.951 159 T CB 1.329 70.141 68.868 -0.094 0.000 0.933 159 T HN 0.735 nan 8.240 nan 0.000 0.447 160 V N 4.467 124.306 119.914 -0.126 0.000 2.448 160 V HA 0.755 4.875 4.120 0.000 0.000 0.295 160 V C 0.324 176.310 176.094 -0.181 0.000 1.025 160 V CA -0.756 61.430 62.300 -0.190 0.000 0.859 160 V CB 1.762 33.478 31.823 -0.177 0.000 0.988 160 V HN 1.091 nan 8.190 nan 0.000 0.431 161 T N 0.192 114.589 114.554 -0.262 0.000 2.883 161 T HA 0.701 5.051 4.350 0.000 0.000 0.296 161 T C -1.425 173.085 174.700 -0.317 0.000 1.117 161 T CA -0.761 61.244 62.100 -0.158 0.000 1.006 161 T CB 1.783 70.607 68.868 -0.073 0.000 1.191 161 T HN 0.431 nan 8.240 nan 0.000 0.508 162 W N 1.060 122.351 121.300 -0.014 0.000 2.475 162 W HA 0.572 5.232 4.660 0.000 0.000 0.317 162 W C 0.219 176.733 176.519 -0.007 0.000 1.046 162 W CA -0.300 57.042 57.345 -0.006 0.000 1.215 162 W CB 0.904 30.362 29.460 -0.004 0.000 1.335 162 W HN 0.804 nan 8.180 nan 0.000 0.471 163 N N 2.005 120.823 118.700 0.196 0.000 2.727 163 N HA -0.239 4.501 4.740 0.000 0.000 0.249 163 N C 0.146 175.693 175.510 0.062 0.000 1.048 163 N CA 1.669 54.789 53.050 0.117 0.000 0.714 163 N CB -1.548 37.016 38.487 0.129 0.000 0.959 163 N HN 0.537 nan 8.380 nan 0.000 0.544 164 S N -2.925 112.789 115.700 0.023 0.000 3.587 164 S HA -0.152 4.318 4.470 0.000 0.000 0.337 164 S C 1.364 175.972 174.600 0.014 0.000 1.119 164 S CA 1.776 59.976 58.200 -0.000 0.000 0.976 164 S CB -1.560 61.639 63.200 -0.001 0.000 0.922 164 S HN 1.578 nan 8.310 nan 0.000 0.503 165 G N -0.562 108.262 108.800 0.040 0.000 2.234 165 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 165 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 165 G C 0.752 175.685 174.900 0.055 0.000 0.997 165 G CA 0.474 45.601 45.100 0.046 0.000 0.623 165 G HN 1.102 nan 8.290 nan 0.000 0.514 166 S N 0.077 115.810 115.700 0.056 0.000 2.537 166 S HA 0.144 4.614 4.470 0.000 0.000 0.240 166 S C 0.929 175.558 174.600 0.047 0.000 0.981 166 S CA 0.800 59.027 58.200 0.044 0.000 0.948 166 S CB -0.057 63.167 63.200 0.040 0.000 0.759 166 S HN 0.546 nan 8.310 nan 0.000 0.531 167 L N 1.614 122.885 121.223 0.079 0.000 2.356 167 L HA 0.348 4.688 4.340 0.000 0.000 0.264 167 L C 0.484 177.384 176.870 0.050 0.000 1.029 167 L CA -0.446 54.426 54.840 0.052 0.000 0.897 167 L CB 1.264 43.355 42.059 0.055 0.000 1.256 167 L HN 0.057 nan 8.230 nan 0.000 0.444 168 S N 0.256 115.963 115.700 0.012 0.000 2.297 168 S HA 0.040 4.510 4.470 0.000 0.000 0.200 168 S C 0.934 175.508 174.600 -0.044 0.000 1.011 168 S CA -0.019 58.179 58.200 -0.003 0.000 0.938 168 S CB -0.026 63.167 63.200 -0.012 0.000 0.924 168 S HN 0.669 nan 8.310 nan 0.000 0.504 169 S N 0.887 116.554 115.700 -0.055 0.000 2.553 169 S HA 0.375 4.846 4.470 0.000 0.000 0.271 169 S C 1.394 175.922 174.600 -0.120 0.000 1.362 169 S CA 0.106 58.256 58.200 -0.084 0.000 1.010 169 S CB -0.626 62.538 63.200 -0.059 0.000 0.865 169 S HN 1.257 nan 8.310 nan 0.000 0.543 170 G N -0.895 107.814 108.800 -0.153 0.000 2.166 170 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 170 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 170 G C 0.013 174.766 174.900 -0.245 0.000 0.986 170 G CA 0.293 45.293 45.100 -0.167 0.000 0.683 170 G HN 0.888 nan 8.290 nan 0.000 0.527 171 V N 0.601 120.323 119.914 -0.319 0.000 2.850 171 V HA 0.769 4.889 4.120 0.000 0.000 0.315 171 V C 0.021 175.811 176.094 -0.506 0.000 1.064 171 V CA -0.944 61.195 62.300 -0.268 0.000 0.979 171 V CB 1.933 33.714 31.823 -0.069 0.000 1.039 171 V HN 0.361 nan 8.190 nan 0.000 0.452 172 H N 0.969 120.002 119.070 -0.062 0.000 3.096 172 H HA 0.350 4.906 4.556 0.000 0.000 0.335 172 H C -1.058 174.040 175.328 -0.383 0.000 0.990 172 H CA -0.387 55.484 56.048 -0.295 0.000 1.393 172 H CB 2.039 31.595 29.762 -0.343 0.000 1.742 172 H HN 0.570 nan 8.280 nan 0.000 0.501 173 T N 5.387 119.771 114.554 -0.283 0.000 2.963 173 T HA 0.281 4.631 4.350 0.000 0.000 0.343 173 T C 0.342 174.926 174.700 -0.194 0.000 1.146 173 T CA -0.547 61.481 62.100 -0.119 0.000 1.016 173 T CB -0.376 68.496 68.868 0.007 0.000 1.046 173 T HN 0.172 nan 8.240 nan 0.000 0.496 174 F N 3.214 123.245 119.950 0.136 0.000 2.506 174 F HA 0.315 4.842 4.527 0.000 0.000 0.351 174 F C -1.504 174.357 175.800 0.102 0.000 1.136 174 F CA -2.151 55.914 58.000 0.109 0.000 1.298 174 F CB -0.394 38.664 39.000 0.098 0.000 1.145 174 F HN 0.309 nan 8.300 nan 0.000 0.593 175 P HA 0.131 nan 4.420 nan 0.000 0.270 175 P C -0.771 176.654 177.300 0.209 0.000 1.227 175 P CA -0.292 62.912 63.100 0.173 0.000 0.788 175 P CB 0.416 32.203 31.700 0.145 0.000 0.926 176 A N 0.945 123.882 122.820 0.194 0.000 2.272 176 A HA 0.581 4.901 4.320 0.000 0.000 0.275 176 A C -0.143 177.586 177.584 0.241 0.000 1.096 176 A CA -0.161 52.022 52.037 0.244 0.000 0.822 176 A CB 0.196 19.359 19.000 0.271 0.000 1.088 176 A HN 0.488 nan 8.150 nan 0.000 0.495 177 V N -0.838 119.213 119.914 0.227 0.000 2.971 177 V HA 0.613 4.733 4.120 0.000 0.000 0.309 177 V C -0.662 175.458 176.094 0.043 0.000 1.130 177 V CA -0.843 61.543 62.300 0.143 0.000 0.964 177 V CB 1.599 33.468 31.823 0.078 0.000 1.029 177 V HN 0.826 nan 8.190 nan 0.000 0.427 178 L N 3.865 125.054 121.223 -0.057 0.000 2.363 178 L HA 0.564 4.904 4.340 0.000 0.000 0.286 178 L C 1.178 177.940 176.870 -0.180 0.000 1.106 178 L CA 0.699 55.380 54.840 -0.264 0.000 0.859 178 L CB 0.679 42.594 42.059 -0.240 0.000 1.223 178 L HN 1.161 nan 8.230 nan 0.000 0.446 179 Q N 2.113 121.794 119.800 -0.199 0.000 2.618 179 Q HA 0.178 4.518 4.340 0.000 0.000 0.194 179 Q C 0.654 176.572 176.000 -0.137 0.000 1.131 179 Q CA 0.202 55.928 55.803 -0.127 0.000 0.910 179 Q CB -0.271 28.403 28.738 -0.105 0.000 3.508 179 Q HN 0.682 nan 8.270 nan 0.000 0.473 180 S N 0.928 116.565 115.700 -0.106 0.000 3.829 180 S HA 0.424 4.894 4.470 0.000 0.000 0.250 180 S C 0.580 175.099 174.600 -0.135 0.000 1.263 180 S CA 0.935 59.075 58.200 -0.099 0.000 0.955 180 S CB -1.443 61.717 63.200 -0.067 0.000 1.611 180 S HN 1.429 nan 8.310 nan 0.000 0.483 181 D N 0.721 121.016 120.400 -0.175 0.000 2.837 181 D HA -0.164 4.477 4.640 0.000 0.000 0.230 181 D C -0.095 176.037 176.300 -0.280 0.000 1.152 181 D CA 1.344 55.207 54.000 -0.228 0.000 0.736 181 D CB -2.097 38.589 40.800 -0.190 0.000 1.084 181 D HN 0.574 nan 8.370 nan 0.000 0.429 182 L N -2.172 118.878 121.223 -0.287 0.000 2.518 182 L HA 0.667 5.007 4.340 0.000 0.000 0.257 182 L C -0.353 176.272 176.870 -0.408 0.000 0.980 182 L CA -1.315 53.385 54.840 -0.235 0.000 0.837 182 L CB 1.977 43.968 42.059 -0.112 0.000 1.410 182 L HN 0.247 nan 8.230 nan 0.000 0.410 183 Y N 0.054 120.166 120.300 -0.312 0.000 2.316 183 Y HA 0.542 5.092 4.550 0.000 0.000 0.324 183 Y C 0.382 175.868 175.900 -0.691 0.000 1.267 183 Y CA 0.046 57.791 58.100 -0.590 0.000 1.311 183 Y CB 1.749 39.615 38.460 -0.990 0.000 1.267 183 Y HN 0.367 nan 8.280 nan 0.000 0.516 184 T N 3.621 118.065 114.554 -0.183 0.000 2.993 184 T HA 0.590 4.940 4.350 0.000 0.000 0.312 184 T C -1.686 173.104 174.700 0.149 0.000 1.115 184 T CA -0.725 61.369 62.100 -0.010 0.000 1.027 184 T CB 1.291 70.166 68.868 0.011 0.000 1.116 184 T HN 0.500 nan 8.240 nan 0.000 0.464 185 L N 0.350 121.718 121.223 0.242 0.000 2.469 185 L HA 1.020 5.360 4.340 0.000 0.000 0.256 185 L C -0.769 176.243 176.870 0.237 0.000 1.006 185 L CA -0.764 54.232 54.840 0.259 0.000 0.832 185 L CB 1.901 44.145 42.059 0.308 0.000 1.421 185 L HN 0.665 nan 8.230 nan 0.000 0.410 186 S N 0.185 116.058 115.700 0.288 0.000 2.599 186 S HA 0.927 5.397 4.470 0.000 0.000 0.287 186 S C -0.642 174.277 174.600 0.532 0.000 1.105 186 S CA -0.511 57.875 58.200 0.311 0.000 0.899 186 S CB 1.554 64.852 63.200 0.163 0.000 1.100 186 S HN 1.112 nan 8.310 nan 0.000 0.482 187 S N 0.621 116.619 115.700 0.497 0.000 2.540 187 S HA 0.777 5.247 4.470 0.000 0.000 0.275 187 S C -1.201 173.761 174.600 0.604 0.000 1.123 187 S CA -0.461 58.078 58.200 0.566 0.000 0.907 187 S CB 1.423 64.901 63.200 0.463 0.000 1.081 187 S HN 1.433 nan 8.310 nan 0.000 0.476 188 S N 2.679 118.675 115.700 0.493 0.000 2.532 188 S HA 0.783 5.253 4.470 0.000 0.000 0.299 188 S C -1.028 173.522 174.600 -0.085 0.000 1.105 188 S CA -0.656 57.686 58.200 0.236 0.000 1.018 188 S CB 1.445 64.828 63.200 0.305 0.000 1.021 188 S HN 0.853 nan 8.310 nan 0.000 0.483 189 V N 2.736 122.334 119.914 -0.526 0.000 2.628 189 V HA 0.747 4.867 4.120 0.000 0.000 0.306 189 V C -0.600 175.262 176.094 -0.388 0.000 1.045 189 V CA -0.076 61.816 62.300 -0.679 0.000 0.905 189 V CB 2.229 33.186 31.823 -1.442 0.000 0.997 189 V HN 1.108 nan 8.190 nan 0.000 0.436 190 T N 5.784 120.193 114.554 -0.241 0.000 2.792 190 T HA 0.689 5.040 4.350 0.000 0.000 0.280 190 T C -0.745 173.876 174.700 -0.131 0.000 0.990 190 T CA -0.255 61.761 62.100 -0.140 0.000 0.960 190 T CB 1.261 70.092 68.868 -0.062 0.000 0.939 190 T HN 1.033 nan 8.240 nan 0.000 0.439 191 V N 2.324 122.173 119.914 -0.107 0.000 3.007 191 V HA 0.797 4.917 4.120 0.000 0.000 0.311 191 V C -3.074 172.990 176.094 -0.050 0.000 1.120 191 V CA -3.222 59.030 62.300 -0.079 0.000 0.980 191 V CB 1.726 33.498 31.823 -0.086 0.000 1.033 191 V HN 0.497 nan 8.190 nan 0.000 0.429 192 P HA 0.228 nan 4.420 nan 0.000 0.269 192 P C 0.800 178.088 177.300 -0.021 0.000 1.217 192 P CA 0.230 63.316 63.100 -0.024 0.000 0.783 192 P CB 0.636 32.325 31.700 -0.018 0.000 0.898 193 S N 0.389 116.080 115.700 -0.016 0.000 2.447 193 S HA -0.130 4.340 4.470 0.000 0.000 0.233 193 S C 1.913 176.508 174.600 -0.008 0.000 1.006 193 S CA 1.498 59.691 58.200 -0.012 0.000 0.957 193 S CB -0.788 62.407 63.200 -0.008 0.000 0.773 193 S HN 0.690 nan 8.310 nan 0.000 0.507 194 S N 2.198 117.894 115.700 -0.007 0.000 2.382 194 S HA -0.001 4.469 4.470 0.000 0.000 0.228 194 S C -0.813 173.785 174.600 -0.003 0.000 1.027 194 S CA 0.891 59.089 58.200 -0.004 0.000 0.991 194 S CB -1.503 61.694 63.200 -0.004 0.000 0.823 194 S HN 0.328 nan 8.310 nan 0.000 0.469 195 P HA 0.067 nan 4.420 nan 0.000 0.219 195 P C 0.715 178.015 177.300 0.000 0.000 1.150 195 P CA 0.978 64.075 63.100 -0.004 0.000 0.814 195 P CB 0.122 31.814 31.700 -0.013 0.000 0.787 196 R N -0.671 119.827 120.500 -0.003 0.000 2.686 196 R HA 0.268 4.609 4.340 0.000 0.000 0.283 196 R C -2.324 173.979 176.300 0.004 0.000 0.978 196 R CA -1.953 54.149 56.100 0.003 0.000 0.897 196 R CB 1.618 31.917 30.300 -0.002 0.000 1.192 196 R HN -0.096 nan 8.270 nan 0.000 0.457 197 P HA 0.034 nan 4.420 nan 0.000 0.256 197 P C 0.890 178.200 177.300 0.017 0.000 1.384 197 P CA 0.206 63.316 63.100 0.017 0.000 0.879 197 P CB 0.505 32.217 31.700 0.020 0.000 1.403 198 S N 0.264 115.971 115.700 0.012 0.000 2.372 198 S HA -0.175 4.295 4.470 0.000 0.000 0.227 198 S C 0.870 175.479 174.600 0.015 0.000 1.044 198 S CA 1.282 59.489 58.200 0.011 0.000 1.050 198 S CB -0.266 62.938 63.200 0.008 0.000 0.901 198 S HN 0.306 nan 8.310 nan 0.000 0.447 199 E N -0.470 119.740 120.200 0.017 0.000 2.303 199 E HA 0.413 4.763 4.350 0.000 0.000 0.254 199 E C -0.830 175.789 176.600 0.031 0.000 0.979 199 E CA -0.685 55.728 56.400 0.022 0.000 0.843 199 E CB 1.307 31.018 29.700 0.019 0.000 1.245 199 E HN 0.061 nan 8.360 nan 0.000 0.413 200 T N 0.908 115.485 114.554 0.038 0.000 2.817 200 T HA 0.333 4.683 4.350 0.000 0.000 0.293 200 T C -0.705 174.038 174.700 0.073 0.000 0.964 200 T CA -0.409 61.722 62.100 0.053 0.000 1.085 200 T CB 0.541 69.439 68.868 0.049 0.000 0.921 200 T HN 0.066 nan 8.240 nan 0.000 0.502 201 V N 4.242 124.216 119.914 0.100 0.000 2.447 201 V HA 0.455 4.575 4.120 0.000 0.000 0.292 201 V C 0.020 176.266 176.094 0.252 0.000 1.021 201 V CA -0.682 61.711 62.300 0.156 0.000 0.850 201 V CB 1.763 33.642 31.823 0.095 0.000 1.005 201 V HN 0.955 nan 8.190 nan 0.000 0.426 202 T N 3.740 118.465 114.554 0.285 0.000 2.893 202 T HA 0.485 4.835 4.350 0.000 0.000 0.291 202 T C -0.257 174.480 174.700 0.062 0.000 1.028 202 T CA -0.418 61.799 62.100 0.195 0.000 0.995 202 T CB 1.446 70.360 68.868 0.078 0.000 1.051 202 T HN 0.836 nan 8.240 nan 0.000 0.470 203 c N 2.429 120.869 118.600 -0.266 0.000 2.341 203 c HA 0.749 5.319 4.570 0.000 0.000 0.338 203 c C -0.074 173.766 174.090 -0.418 0.000 1.257 203 c CA -1.380 54.484 56.329 -0.774 0.000 1.883 203 c CB -0.684 41.078 42.510 -1.246 0.000 2.334 203 c HN 0.889 nan 8.230 nan 0.000 0.524 204 N N 1.063 119.520 118.700 -0.405 0.000 2.518 204 N HA 0.510 5.250 4.740 0.000 0.000 0.254 204 N C -0.575 174.788 175.510 -0.245 0.000 0.979 204 N CA -0.449 52.456 53.050 -0.242 0.000 0.930 204 N CB 1.733 40.121 38.487 -0.165 0.000 1.152 204 N HN 0.840 nan 8.380 nan 0.000 0.505 205 V N 0.196 119.985 119.914 -0.208 0.000 2.435 205 V HA 0.944 5.064 4.120 0.000 0.000 0.290 205 V C -0.269 175.744 176.094 -0.135 0.000 1.030 205 V CA -0.812 61.377 62.300 -0.184 0.000 0.881 205 V CB 1.072 32.783 31.823 -0.185 0.000 0.983 205 V HN 0.603 nan 8.190 nan 0.000 0.445 206 A N 4.418 127.164 122.820 -0.123 0.000 2.330 206 A HA 0.628 4.948 4.320 0.000 0.000 0.313 206 A C -0.531 177.013 177.584 -0.066 0.000 1.124 206 A CA -0.569 51.416 52.037 -0.087 0.000 0.774 206 A CB 0.746 19.694 19.000 -0.087 0.000 1.198 206 A HN 1.209 nan 8.150 nan 0.000 0.465 207 H N 4.888 123.856 119.070 -0.169 0.000 2.645 207 H HA 0.269 4.826 4.556 0.000 0.000 0.257 207 H C -2.202 173.048 175.328 -0.129 0.000 1.269 207 H CA -1.989 53.942 56.048 -0.196 0.000 1.409 207 H CB 1.259 30.901 29.762 -0.201 0.000 1.434 207 H HN 0.395 nan 8.280 nan 0.000 0.505 208 P HA -0.269 nan 4.420 nan 0.000 0.214 208 P C 1.559 178.663 177.300 -0.327 0.000 1.172 208 P CA 2.475 65.423 63.100 -0.253 0.000 0.925 208 P CB 0.112 31.697 31.700 -0.192 0.000 0.793 209 A N -0.270 122.267 122.820 -0.472 0.000 1.954 209 A HA -0.292 4.028 4.320 0.000 0.000 0.222 209 A C 2.134 179.566 177.584 -0.253 0.000 1.199 209 A CA 3.046 54.867 52.037 -0.360 0.000 0.657 209 A CB -1.747 17.011 19.000 -0.402 0.000 0.823 209 A HN 0.423 nan 8.150 nan 0.000 0.463 210 S N -2.313 113.199 115.700 -0.313 0.000 2.557 210 S HA 0.366 4.836 4.470 0.000 0.000 0.223 210 S C 0.556 175.118 174.600 -0.064 0.000 0.969 210 S CA 0.642 58.791 58.200 -0.086 0.000 0.927 210 S CB -0.121 63.124 63.200 0.075 0.000 0.806 210 S HN 0.773 nan 8.310 nan 0.000 0.489 211 S N 1.300 116.932 115.700 -0.113 0.000 3.524 211 S HA -0.130 4.340 4.470 0.000 0.000 0.377 211 S C 0.087 174.661 174.600 -0.044 0.000 0.949 211 S CA 0.791 58.946 58.200 -0.075 0.000 1.264 211 S CB -1.746 61.423 63.200 -0.053 0.000 0.918 211 S HN 0.762 nan 8.310 nan 0.000 0.517 212 T N 1.115 115.647 114.554 -0.036 0.000 2.940 212 T HA 0.717 5.067 4.350 0.000 0.000 0.288 212 T C -0.332 174.353 174.700 -0.026 0.000 1.033 212 T CA -0.604 61.492 62.100 -0.007 0.000 1.033 212 T CB 1.438 70.333 68.868 0.044 0.000 1.079 212 T HN 0.287 nan 8.240 nan 0.000 0.496 213 K N 1.779 122.160 120.400 -0.031 0.000 2.606 213 K HA 0.579 4.899 4.320 0.000 0.000 0.259 213 K C -2.149 174.422 176.600 -0.048 0.000 1.001 213 K CA -0.408 55.851 56.287 -0.048 0.000 0.881 213 K CB 1.146 33.618 32.500 -0.046 0.000 1.288 213 K HN 0.359 nan 8.250 nan 0.000 0.452 214 V N 3.760 123.634 119.914 -0.066 0.000 2.638 214 V HA 0.469 4.589 4.120 0.000 0.000 0.306 214 V C -1.163 174.881 176.094 -0.084 0.000 1.052 214 V CA -0.856 61.404 62.300 -0.066 0.000 0.885 214 V CB 2.088 33.867 31.823 -0.073 0.000 0.999 214 V HN 0.752 nan 8.190 nan 0.000 0.424 215 D N 3.871 124.232 120.400 -0.064 0.000 2.329 215 D HA 0.413 5.053 4.640 0.000 0.000 0.232 215 D C -0.367 175.902 176.300 -0.050 0.000 1.088 215 D CA -0.504 53.455 54.000 -0.068 0.000 0.835 215 D CB 2.168 42.942 40.800 -0.043 0.000 1.078 215 D HN 0.262 nan 8.370 nan 0.000 0.495 216 K N 1.832 122.192 120.400 -0.067 0.000 2.307 216 K HA 0.227 4.547 4.320 0.000 0.000 0.263 216 K C -0.525 176.085 176.600 0.017 0.000 0.973 216 K CA -0.698 55.577 56.287 -0.021 0.000 0.846 216 K CB 1.265 33.752 32.500 -0.022 0.000 1.100 216 K HN 0.098 nan 8.250 nan 0.000 0.438 217 K N 4.887 125.315 120.400 0.047 0.000 2.205 217 K HA 0.280 4.601 4.320 0.000 0.000 0.279 217 K C -0.351 176.311 176.600 0.104 0.000 1.027 217 K CA -0.612 55.722 56.287 0.078 0.000 0.932 217 K CB 0.574 33.110 32.500 0.059 0.000 1.032 217 K HN 0.519 nan 8.250 nan 0.000 0.466 218 I N 6.616 127.270 120.570 0.139 0.000 2.269 218 I HA 0.079 4.250 4.170 0.000 0.000 0.293 218 I C 0.226 176.398 176.117 0.092 0.000 1.106 218 I CA -0.634 60.748 61.300 0.137 0.000 1.248 218 I CB -0.155 37.955 38.000 0.182 0.000 1.444 218 I HN 0.314 nan 8.210 nan 0.000 0.497 219 V N 5.392 125.351 119.914 0.075 0.000 2.617 219 V HA 0.631 4.751 4.120 0.000 0.000 0.298 219 V C -2.177 173.945 176.094 0.047 0.000 1.048 219 V CA -1.768 60.564 62.300 0.055 0.000 0.964 219 V CB 0.799 32.650 31.823 0.047 0.000 1.004 219 V HN 0.417 nan 8.190 nan 0.000 0.466 220 P HA 0.303 nan 4.420 nan 0.000 0.272 220 P C 0.338 177.654 177.300 0.027 0.000 1.248 220 P CA 0.267 63.384 63.100 0.029 0.000 0.799 220 P CB 0.255 31.968 31.700 0.023 0.000 0.997 221 R N -0.884 119.629 120.500 0.022 0.000 4.122 221 R HA -0.136 4.204 4.340 0.000 0.000 0.238 221 R C -0.516 175.795 176.300 0.019 0.000 0.241 221 R CA 1.276 57.386 56.100 0.018 0.000 0.858 221 R CB -1.578 28.732 30.300 0.017 0.000 1.064 221 R HN 0.568 nan 8.270 nan 0.000 0.528 222 D N 0.000 120.410 120.400 0.017 0.000 6.856 222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 222 D CA 0.000 54.009 54.000 0.014 0.000 0.868 222 D CB 0.000 40.803 40.800 0.005 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683