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 2fhg_1_D DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.239 nan 4.420 nan 0.000 0.219 9 P C 1.476 178.784 177.300 0.012 0.000 1.153 9 P CA 1.816 64.918 63.100 0.003 0.000 0.865 9 P CB 0.205 31.908 31.700 0.005 0.000 0.788 10 E N -0.775 119.436 120.200 0.018 0.000 2.016 10 E HA -0.214 4.136 4.350 0.000 0.000 0.190 10 E C 2.223 178.842 176.600 0.032 0.000 0.985 10 E CA 0.786 57.203 56.400 0.028 0.000 0.802 10 E CB -0.383 29.332 29.700 0.025 0.000 0.762 10 E HN 0.149 nan 8.360 nan 0.000 0.448 11 Q N 0.007 119.821 119.800 0.023 0.000 2.124 11 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 11 Q C 2.054 178.065 176.000 0.019 0.000 0.977 11 Q CA 1.229 57.045 55.803 0.023 0.000 0.850 11 Q CB -0.128 28.619 28.738 0.016 0.000 0.901 11 Q HN 0.356 nan 8.270 nan 0.000 0.429 12 A N 0.947 123.771 122.820 0.007 0.000 1.873 12 A HA -0.234 4.086 4.320 0.000 0.000 0.218 12 A C 2.016 179.590 177.584 -0.016 0.000 1.193 12 A CA 1.822 53.852 52.037 -0.011 0.000 0.629 12 A CB -0.548 18.438 19.000 -0.024 0.000 0.826 12 A HN 0.370 nan 8.150 nan 0.000 0.447 13 M N -1.052 118.552 119.600 0.007 0.000 2.213 13 M HA -0.105 4.375 4.480 0.000 0.000 0.263 13 M C 2.159 178.537 176.300 0.131 0.000 1.062 13 M CA 1.636 56.964 55.300 0.045 0.000 1.105 13 M CB -1.237 31.432 32.600 0.115 0.000 1.385 13 M HN 0.591 nan 8.290 nan 0.000 0.417 14 R N 0.523 121.084 120.500 0.101 0.000 2.081 14 R HA -0.135 4.205 4.340 0.000 0.000 0.235 14 R C 1.963 178.319 176.300 0.093 0.000 1.131 14 R CA 1.423 57.590 56.100 0.110 0.000 0.960 14 R CB -0.015 30.329 30.300 0.073 0.000 0.856 14 R HN 0.425 nan 8.270 nan 0.000 0.436 15 E N -0.113 120.117 120.200 0.050 0.000 2.085 15 E HA -0.211 4.139 4.350 0.000 0.000 0.194 15 E C 2.137 178.753 176.600 0.026 0.000 0.994 15 E CA 1.052 57.468 56.400 0.027 0.000 0.801 15 E CB 0.033 29.734 29.700 0.002 0.000 0.743 15 E HN 0.307 nan 8.360 nan 0.000 0.453 16 R N 0.622 121.130 120.500 0.012 0.000 2.082 16 R HA -0.087 4.253 4.340 0.000 0.000 0.234 16 R C 2.523 178.928 176.300 0.176 0.000 1.136 16 R CA 1.087 57.180 56.100 -0.010 0.000 0.935 16 R CB -1.173 28.936 30.300 -0.318 0.000 0.842 16 R HN 0.054 nan 8.270 nan 0.000 0.430 17 S N 1.420 117.355 115.700 0.392 0.000 2.389 17 S HA -0.212 4.258 4.470 0.000 0.000 0.229 17 S C 1.780 176.401 174.600 0.035 0.000 1.048 17 S CA 1.490 59.925 58.200 0.391 0.000 1.117 17 S CB -0.282 63.165 63.200 0.413 0.000 1.020 17 S HN 0.324 nan 8.310 nan 0.000 0.430 18 E N 0.842 121.078 120.200 0.061 0.000 2.045 18 E HA -0.232 4.118 4.350 0.000 0.000 0.212 18 E C 2.136 178.706 176.600 -0.050 0.000 1.039 18 E CA 1.449 57.853 56.400 0.005 0.000 0.860 18 E CB -0.764 28.949 29.700 0.023 0.000 0.776 18 E HN 0.465 nan 8.360 nan 0.000 0.467 19 L N 0.267 121.469 121.223 -0.034 0.000 2.021 19 L HA -0.290 4.050 4.340 0.000 0.000 0.215 19 L C 2.350 179.167 176.870 -0.089 0.000 1.074 19 L CA 2.194 57.008 54.840 -0.043 0.000 0.760 19 L CB -0.323 41.722 42.059 -0.023 0.000 0.889 19 L HN 0.149 nan 8.230 nan 0.000 0.433 20 A N -0.345 122.373 122.820 -0.169 0.000 1.832 20 A HA -0.239 4.081 4.320 0.000 0.000 0.214 20 A C 2.408 179.774 177.584 -0.363 0.000 1.200 20 A CA 1.585 53.438 52.037 -0.308 0.000 0.610 20 A CB -0.846 17.807 19.000 -0.578 0.000 0.842 20 A HN 0.466 nan 8.150 nan 0.000 0.444 21 R N 0.419 120.615 120.500 -0.507 0.000 2.153 21 R HA -0.211 4.129 4.340 0.000 0.000 0.252 21 R C 1.959 178.205 176.300 -0.090 0.000 1.158 21 R CA 2.260 58.218 56.100 -0.236 0.000 0.975 21 R CB -0.476 29.765 30.300 -0.099 0.000 0.871 21 R HN 0.641 nan 8.270 nan 0.000 0.450 22 K N -1.168 119.184 120.400 -0.079 0.000 1.985 22 K HA -0.082 4.238 4.320 0.000 0.000 0.210 22 K C 2.155 178.741 176.600 -0.023 0.000 1.047 22 K CA 1.391 57.658 56.287 -0.034 0.000 0.932 22 K CB -0.586 31.898 32.500 -0.026 0.000 0.716 22 K HN 0.357 nan 8.250 nan 0.000 0.439 23 G N 2.521 111.302 108.800 -0.031 0.000 2.513 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 23 G C 1.472 176.381 174.900 0.015 0.000 1.160 23 G CA 1.215 46.311 45.100 -0.006 0.000 0.767 23 G HN 0.109 nan 8.290 nan 0.000 0.571 24 I N 1.978 122.552 120.570 0.006 0.000 2.113 24 I HA -0.261 3.909 4.170 0.000 0.000 0.242 24 I C 3.286 179.423 176.117 0.033 0.000 1.064 24 I CA 1.617 62.937 61.300 0.033 0.000 1.320 24 I CB -1.654 36.370 38.000 0.039 0.000 1.028 24 I HN 0.291 nan 8.210 nan 0.000 0.406 25 A N 2.068 124.901 122.820 0.021 0.000 1.865 25 A HA -0.232 4.088 4.320 0.000 0.000 0.217 25 A C 2.418 180.017 177.584 0.026 0.000 1.191 25 A CA 2.175 54.226 52.037 0.023 0.000 0.623 25 A CB -0.843 18.167 19.000 0.017 0.000 0.826 25 A HN 0.592 nan 8.150 nan 0.000 0.444 26 R N -0.283 120.231 120.500 0.023 0.000 2.328 26 R HA 0.240 4.580 4.340 0.000 0.000 0.207 26 R C 0.838 177.160 176.300 0.036 0.000 1.056 26 R CA 0.745 56.860 56.100 0.025 0.000 1.016 26 R CB -0.567 29.745 30.300 0.020 0.000 0.872 26 R HN 0.408 nan 8.270 nan 0.000 0.471 27 A N 1.639 124.487 122.820 0.047 0.000 2.252 27 A HA 0.362 4.682 4.320 0.000 0.000 0.305 27 A C -0.375 177.244 177.584 0.057 0.000 1.097 27 A CA -0.823 51.253 52.037 0.065 0.000 0.849 27 A CB 0.625 19.681 19.000 0.092 0.000 1.142 27 A HN 0.262 nan 8.150 nan 0.000 0.499 28 K N 0.258 120.698 120.400 0.067 0.000 2.156 28 K HA 0.329 4.649 4.320 0.000 0.000 0.242 28 K C -0.274 176.351 176.600 0.042 0.000 1.033 28 K CA -0.005 56.314 56.287 0.054 0.000 0.878 28 K CB 0.195 32.734 32.500 0.065 0.000 1.057 28 K HN 0.518 nan 8.250 nan 0.000 0.505 29 S N 0.499 116.220 115.700 0.035 0.000 2.541 29 S HA 0.389 4.859 4.470 0.000 0.000 0.283 29 S C -0.603 174.013 174.600 0.027 0.000 1.196 29 S CA -0.904 57.313 58.200 0.029 0.000 1.062 29 S CB 1.326 64.543 63.200 0.029 0.000 1.009 29 S HN 0.297 nan 8.310 nan 0.000 0.502 30 V N 3.320 123.246 119.914 0.020 0.000 2.686 30 V HA 0.602 4.722 4.120 0.000 0.000 0.306 30 V C -0.792 175.330 176.094 0.046 0.000 1.065 30 V CA -0.604 61.711 62.300 0.025 0.000 0.894 30 V CB 1.902 33.710 31.823 -0.025 0.000 1.004 30 V HN 0.666 nan 8.190 nan 0.000 0.424 31 V N 2.969 122.928 119.914 0.074 0.000 2.760 31 V HA 0.942 5.062 4.120 0.000 0.000 0.309 31 V C -0.112 176.038 176.094 0.093 0.000 1.077 31 V CA -0.403 61.946 62.300 0.082 0.000 0.910 31 V CB 2.058 33.921 31.823 0.066 0.000 1.008 31 V HN 1.084 nan 8.190 nan 0.000 0.424 32 A N 4.631 127.489 122.820 0.063 0.000 2.435 32 A HA 1.057 5.377 4.320 0.000 0.000 0.304 32 A C -1.414 176.162 177.584 -0.014 0.000 1.064 32 A CA -0.532 51.461 52.037 -0.072 0.000 0.727 32 A CB 1.825 20.681 19.000 -0.240 0.000 1.284 32 A HN 1.292 nan 8.150 nan 0.000 0.415 33 L N -1.544 119.660 121.223 -0.031 0.000 2.479 33 L HA 0.952 5.292 4.340 0.000 0.000 0.255 33 L C -0.163 176.795 176.870 0.147 0.000 1.026 33 L CA -0.980 53.932 54.840 0.120 0.000 0.842 33 L CB 1.146 43.333 42.059 0.212 0.000 1.444 33 L HN 1.051 nan 8.230 nan 0.000 0.409 34 A N 0.880 123.852 122.820 0.254 0.000 2.320 34 A HA 0.708 5.028 4.320 0.000 0.000 0.287 34 A C -0.854 176.913 177.584 0.306 0.000 1.181 34 A CA -0.175 52.006 52.037 0.240 0.000 0.831 34 A CB -0.235 18.901 19.000 0.226 0.000 1.102 34 A HN 1.060 nan 8.150 nan 0.000 0.513 35 Y N 0.101 120.442 120.300 0.069 0.000 2.693 35 Y HA 0.666 5.216 4.550 0.000 0.000 0.331 35 Y C 1.112 177.021 175.900 0.016 0.000 1.092 35 Y CA -0.426 57.685 58.100 0.018 0.000 1.131 35 Y CB 0.824 39.283 38.460 -0.001 0.000 1.318 35 Y HN 0.676 nan 8.280 nan 0.000 0.510 36 A N 1.053 123.824 122.820 -0.082 0.000 1.881 36 A HA -0.165 4.155 4.320 0.000 0.000 0.219 36 A C 1.941 179.277 177.584 -0.414 0.000 1.215 36 A CA 2.716 54.654 52.037 -0.164 0.000 0.648 36 A CB -1.834 17.187 19.000 0.036 0.000 0.832 36 A HN 1.282 nan 8.150 nan 0.000 0.455 37 G N -2.747 105.538 108.800 -0.858 0.000 2.985 37 G HA2 0.454 4.414 3.960 0.000 0.000 0.209 37 G HA3 0.454 4.414 3.960 0.000 0.000 0.209 37 G C 0.727 175.263 174.900 -0.607 0.000 1.165 37 G CA 0.868 45.626 45.100 -0.570 0.000 0.776 37 G HN 1.534 nan 8.290 nan 0.000 0.541 38 G N -1.267 106.985 108.800 -0.914 0.000 2.451 38 G HA2 0.220 4.180 3.960 0.000 0.000 0.083 38 G HA3 0.220 4.180 3.960 0.000 0.000 0.083 38 G C -1.506 173.278 174.900 -0.192 0.000 1.107 38 G CA 0.074 44.960 45.100 -0.356 0.000 1.117 38 G HN 0.586 nan 8.290 nan 0.000 0.454 39 V N 0.982 120.939 119.914 0.072 0.000 2.656 39 V HA 0.723 4.843 4.120 0.000 0.000 0.307 39 V C -0.612 175.546 176.094 0.107 0.000 1.051 39 V CA -0.567 61.779 62.300 0.076 0.000 0.893 39 V CB 1.572 33.331 31.823 -0.107 0.000 0.999 39 V HN 0.919 nan 8.190 nan 0.000 0.426 40 L N 4.664 125.899 121.223 0.020 0.000 2.295 40 L HA 0.693 5.033 4.340 0.000 0.000 0.285 40 L C -1.287 175.448 176.870 -0.224 0.000 1.035 40 L CA 0.260 55.071 54.840 -0.049 0.000 0.806 40 L CB 0.993 43.001 42.059 -0.085 0.000 1.214 40 L HN 0.468 nan 8.230 nan 0.000 0.426 41 F N 5.029 125.053 119.950 0.123 0.000 2.411 41 F HA 0.657 5.184 4.527 0.000 0.000 0.352 41 F C -0.334 175.508 175.800 0.069 0.000 1.123 41 F CA -0.566 57.499 58.000 0.109 0.000 1.044 41 F CB 1.847 40.946 39.000 0.165 0.000 1.135 41 F HN 0.131 nan 8.300 nan 0.000 0.461 42 V N 2.862 122.904 119.914 0.215 0.000 2.668 42 V HA 0.880 5.001 4.120 0.000 0.000 0.304 42 V C -0.816 175.344 176.094 0.109 0.000 1.071 42 V CA -0.856 61.520 62.300 0.128 0.000 0.894 42 V CB 1.696 33.556 31.823 0.063 0.000 1.008 42 V HN 0.877 nan 8.190 nan 0.000 0.425 43 A N 3.494 126.370 122.820 0.093 0.000 2.520 43 A HA 0.776 5.096 4.320 0.000 0.000 0.298 43 A C -0.520 177.101 177.584 0.061 0.000 1.051 43 A CA -0.753 51.326 52.037 0.070 0.000 0.690 43 A CB 1.381 20.420 19.000 0.065 0.000 1.281 43 A HN 0.977 nan 8.150 nan 0.000 0.402 44 E N 1.122 121.352 120.200 0.050 0.000 2.366 44 E HA 0.368 4.718 4.350 0.000 0.000 0.266 44 E C -0.529 176.105 176.600 0.056 0.000 1.015 44 E CA -0.186 56.241 56.400 0.045 0.000 0.906 44 E CB 0.549 30.271 29.700 0.036 0.000 0.979 44 E HN 0.467 nan 8.360 nan 0.000 0.443 45 N N 4.026 122.758 118.700 0.053 0.000 2.655 45 N HA 0.157 4.898 4.740 0.000 0.000 0.277 45 N C -2.306 173.228 175.510 0.040 0.000 1.177 45 N CA -1.718 51.368 53.050 0.059 0.000 0.882 45 N CB 1.670 40.207 38.487 0.083 0.000 1.481 45 N HN 0.207 nan 8.380 nan 0.000 0.547 46 P HA -0.055 nan 4.420 nan 0.000 0.217 46 P C 0.476 177.782 177.300 0.009 0.000 1.151 46 P CA 0.515 63.625 63.100 0.016 0.000 0.828 46 P CB 0.154 31.860 31.700 0.010 0.000 0.788 47 S N 0.276 115.978 115.700 0.003 0.000 2.566 47 S HA -0.012 4.458 4.470 0.000 0.000 0.280 47 S C 1.505 176.106 174.600 0.003 0.000 1.343 47 S CA -0.199 57.993 58.200 -0.013 0.000 1.036 47 S CB 0.488 63.661 63.200 -0.045 0.000 0.866 47 S HN 0.179 nan 8.310 nan 0.000 0.526 48 R N 1.422 121.920 120.500 -0.005 0.000 2.206 48 R HA 0.188 4.528 4.340 0.000 0.000 0.198 48 R C 1.773 178.082 176.300 0.016 0.000 0.986 48 R CA 0.859 56.964 56.100 0.008 0.000 1.029 48 R CB -0.317 29.985 30.300 0.003 0.000 0.966 48 R HN 0.595 nan 8.270 nan 0.000 0.487 49 S N 0.870 116.570 115.700 -0.001 0.000 2.599 49 S HA 0.252 4.722 4.470 0.000 0.000 0.236 49 S C 0.743 175.355 174.600 0.020 0.000 1.077 49 S CA -0.568 57.637 58.200 0.009 0.000 0.906 49 S CB -0.036 63.156 63.200 -0.013 0.000 0.804 49 S HN 0.088 nan 8.310 nan 0.000 0.497 50 L N 2.970 124.159 121.223 -0.057 0.000 2.433 50 L HA 0.350 4.690 4.340 0.000 0.000 0.284 50 L C -0.272 176.695 176.870 0.162 0.000 1.120 50 L CA -0.067 54.700 54.840 -0.121 0.000 0.879 50 L CB -0.097 41.624 42.059 -0.563 0.000 1.232 50 L HN 0.287 nan 8.230 nan 0.000 0.454 51 Q N 2.725 122.739 119.800 0.357 0.000 2.241 51 Q HA 0.255 4.595 4.340 0.000 0.000 0.254 51 Q C 0.179 176.488 176.000 0.515 0.000 0.917 51 Q CA -0.478 55.536 55.803 0.352 0.000 0.919 51 Q CB 2.055 30.953 28.738 0.267 0.000 1.237 51 Q HN 0.431 nan 8.270 nan 0.000 0.434 52 K N 1.432 122.052 120.400 0.367 0.000 2.358 52 K HA 0.277 4.598 4.320 0.000 0.000 0.197 52 K C -0.118 176.535 176.600 0.088 0.000 1.025 52 K CA 0.335 56.769 56.287 0.246 0.000 1.104 52 K CB 0.621 33.175 32.500 0.090 0.000 0.855 52 K HN 0.450 nan 8.250 nan 0.000 0.531 53 I N 0.017 120.678 120.570 0.151 0.000 2.582 53 I HA 0.225 4.395 4.170 0.000 0.000 0.292 53 I C -0.688 175.528 176.117 0.166 0.000 1.066 53 I CA -0.719 60.615 61.300 0.057 0.000 1.053 53 I CB 2.278 40.303 38.000 0.042 0.000 1.241 53 I HN -0.170 nan 8.210 nan 0.000 0.421 54 S N 3.502 119.231 115.700 0.048 0.000 2.570 54 S HA 0.321 4.791 4.470 0.000 0.000 0.270 54 S C -1.216 173.003 174.600 -0.634 0.000 1.149 54 S CA -0.675 57.475 58.200 -0.083 0.000 0.837 54 S CB 1.750 64.952 63.200 0.003 0.000 1.124 54 S HN 0.677 nan 8.310 nan 0.000 0.465 55 E N 1.894 121.520 120.200 -0.957 0.000 2.383 55 E HA 0.346 4.696 4.350 0.000 0.000 0.264 55 E C 0.068 176.480 176.600 -0.313 0.000 1.050 55 E CA -0.222 55.621 56.400 -0.929 0.000 0.896 55 E CB 0.544 29.882 29.700 -0.604 0.000 0.982 55 E HN 0.621 nan 8.360 nan 0.000 0.424 56 L N 2.708 123.842 121.223 -0.148 0.000 2.670 56 L HA 0.284 4.624 4.340 0.000 0.000 0.177 56 L C 0.004 176.958 176.870 0.140 0.000 1.181 56 L CA -0.195 54.662 54.840 0.027 0.000 0.856 56 L CB 0.247 42.383 42.059 0.128 0.000 1.205 56 L HN 0.557 nan 8.230 nan 0.000 0.506 57 Y N 0.013 120.301 120.300 -0.020 0.000 2.638 57 Y HA 0.188 4.738 4.550 0.000 0.000 0.339 57 Y C 0.545 176.446 175.900 0.002 0.000 1.084 57 Y CA -1.178 56.917 58.100 -0.009 0.000 1.068 57 Y CB 1.190 39.651 38.460 0.003 0.000 1.294 57 Y HN 0.078 nan 8.280 nan 0.000 0.480 58 D N 0.599 120.774 120.400 -0.374 0.000 3.000 58 D HA -0.267 4.373 4.640 0.000 0.000 0.196 58 D C 0.827 177.112 176.300 -0.024 0.000 1.110 58 D CA 2.093 55.965 54.000 -0.214 0.000 0.873 58 D CB 0.115 40.751 40.800 -0.272 0.000 0.948 58 D HN 0.398 nan 8.370 nan 0.000 0.496 59 R N -0.592 119.941 120.500 0.055 0.000 2.613 59 R HA 0.352 4.692 4.340 0.000 0.000 0.361 59 R C -0.328 176.084 176.300 0.186 0.000 1.072 59 R CA -0.191 55.979 56.100 0.116 0.000 1.089 59 R CB 0.819 31.180 30.300 0.103 0.000 1.343 59 R HN 0.127 nan 8.270 nan 0.000 0.571 60 V N -0.257 119.767 119.914 0.182 0.000 2.623 60 V HA 0.809 4.929 4.120 0.000 0.000 0.304 60 V C -0.681 175.499 176.094 0.144 0.000 1.054 60 V CA -0.672 61.753 62.300 0.208 0.000 0.882 60 V CB 1.911 33.873 31.823 0.231 0.000 1.002 60 V HN 0.335 nan 8.190 nan 0.000 0.424 61 G N 4.605 113.524 108.800 0.199 0.000 2.417 61 G HA2 0.683 4.643 3.960 0.000 0.000 0.334 61 G HA3 0.683 4.643 3.960 0.000 0.000 0.334 61 G C -1.625 173.285 174.900 0.016 0.000 1.150 61 G CA -0.628 44.485 45.100 0.022 0.000 0.923 61 G HN 0.831 nan 8.290 nan 0.000 0.485 62 F N 1.393 121.113 119.950 -0.383 0.000 2.507 62 F HA 0.756 5.283 4.527 0.000 0.000 0.325 62 F C -0.191 175.320 175.800 -0.481 0.000 1.116 62 F CA -0.918 56.910 58.000 -0.288 0.000 0.930 62 F CB 2.080 40.983 39.000 -0.162 0.000 1.146 62 F HN 0.716 nan 8.300 nan 0.000 0.447 63 A N 4.458 126.693 122.820 -0.976 0.000 2.459 63 A HA 0.932 5.252 4.320 0.000 0.000 0.296 63 A C -1.749 175.290 177.584 -0.908 0.000 1.039 63 A CA -0.097 51.490 52.037 -0.750 0.000 0.698 63 A CB 1.093 19.883 19.000 -0.349 0.000 1.261 63 A HN 1.562 nan 8.150 nan 0.000 0.405 64 A N 0.728 123.043 122.820 -0.841 0.000 2.556 64 A HA 1.002 5.322 4.320 0.000 0.000 0.294 64 A C -0.376 176.746 177.584 -0.770 0.000 1.091 64 A CA -0.035 51.525 52.037 -0.795 0.000 0.704 64 A CB 1.487 19.985 19.000 -0.836 0.000 1.300 64 A HN 2.533 nan 8.150 nan 0.000 0.406 65 A N -0.189 122.345 122.820 -0.476 0.000 2.401 65 A HA 1.016 5.336 4.320 0.000 0.000 0.310 65 A C 0.318 177.874 177.584 -0.046 0.000 1.075 65 A CA 0.162 52.038 52.037 -0.267 0.000 0.746 65 A CB 1.354 20.293 19.000 -0.102 0.000 1.277 65 A HN 2.831 nan 8.150 nan 0.000 0.425 66 G N 0.403 109.306 108.800 0.171 0.000 2.260 66 G HA2 0.179 4.139 3.960 0.000 0.000 0.250 66 G HA3 0.179 4.139 3.960 0.000 0.000 0.250 66 G C -0.721 174.407 174.900 0.380 0.000 1.340 66 G CA -0.389 44.869 45.100 0.264 0.000 1.056 66 G HN 0.819 nan 8.290 nan 0.000 0.471 67 K N 0.640 121.188 120.400 0.247 0.000 2.363 67 K HA 0.368 4.688 4.320 0.000 0.000 0.289 67 K C 1.218 177.808 176.600 -0.016 0.000 1.063 67 K CA -0.248 56.110 56.287 0.118 0.000 0.967 67 K CB 0.132 32.632 32.500 -0.001 0.000 0.987 67 K HN 0.422 nan 8.250 nan 0.000 0.473 68 F N 5.658 125.464 119.950 -0.240 0.000 2.025 68 F HA -0.371 4.156 4.527 0.000 0.000 0.297 68 F C 2.100 177.414 175.800 -0.811 0.000 1.132 68 F CA 2.442 59.960 58.000 -0.803 0.000 1.191 68 F CB -0.220 38.562 39.000 -0.364 0.000 0.963 68 F HN 0.779 nan 8.300 nan 0.000 0.481 69 N N 0.371 118.926 118.700 -0.241 0.000 2.334 69 N HA -0.243 4.497 4.740 0.000 0.000 0.187 69 N C 1.307 176.611 175.510 -0.343 0.000 1.016 69 N CA 1.936 54.842 53.050 -0.241 0.000 0.879 69 N CB -0.724 37.727 38.487 -0.060 0.000 0.965 69 N HN 0.605 nan 8.380 nan 0.000 0.438 70 E N 0.044 120.008 120.200 -0.393 0.000 2.075 70 E HA -0.049 4.301 4.350 0.000 0.000 0.190 70 E C 1.761 178.353 176.600 -0.013 0.000 0.969 70 E CA 0.919 57.111 56.400 -0.346 0.000 0.815 70 E CB -0.291 29.041 29.700 -0.615 0.000 0.776 70 E HN 0.570 nan 8.360 nan 0.000 0.457 71 F N 1.317 121.253 119.950 -0.022 0.000 2.367 71 F HA 0.091 4.618 4.527 0.000 0.000 0.298 71 F C 1.648 177.406 175.800 -0.070 0.000 1.094 71 F CA 0.855 58.892 58.000 0.061 0.000 1.409 71 F CB -0.536 38.529 39.000 0.108 0.000 1.064 71 F HN -0.134 nan 8.300 nan 0.000 0.528 72 D N 0.694 120.702 120.400 -0.654 0.000 2.144 72 D HA -0.234 4.406 4.640 0.000 0.000 0.199 72 D C 2.138 178.295 176.300 -0.239 0.000 0.984 72 D CA 1.407 55.080 54.000 -0.545 0.000 0.834 72 D CB -0.418 39.772 40.800 -1.017 0.000 0.955 72 D HN 0.260 nan 8.370 nan 0.000 0.465 73 N N 0.179 118.786 118.700 -0.156 0.000 2.018 73 N HA -0.164 4.576 4.740 0.000 0.000 0.196 73 N C 2.083 177.620 175.510 0.044 0.000 1.043 73 N CA 1.193 54.235 53.050 -0.014 0.000 0.856 73 N CB -0.382 38.156 38.487 0.084 0.000 1.042 73 N HN 0.284 nan 8.380 nan 0.000 0.423 74 L N 0.953 122.264 121.223 0.148 0.000 2.079 74 L HA -0.154 4.186 4.340 0.000 0.000 0.210 74 L C 2.857 179.814 176.870 0.147 0.000 1.081 74 L CA 1.082 56.076 54.840 0.257 0.000 0.752 74 L CB -0.465 41.827 42.059 0.388 0.000 0.896 74 L HN 0.256 nan 8.230 nan 0.000 0.433 75 R N 0.384 120.766 120.500 -0.197 0.000 2.096 75 R HA -0.204 4.136 4.340 0.000 0.000 0.240 75 R C 2.511 178.633 176.300 -0.297 0.000 1.139 75 R CA 1.735 57.417 56.100 -0.697 0.000 0.952 75 R CB -0.098 29.748 30.300 -0.756 0.000 0.854 75 R HN 0.310 nan 8.270 nan 0.000 0.436 76 R N -0.750 119.657 120.500 -0.154 0.000 2.070 76 R HA -0.090 4.250 4.340 0.000 0.000 0.232 76 R C 2.476 178.754 176.300 -0.036 0.000 1.138 76 R CA 1.414 57.467 56.100 -0.078 0.000 0.936 76 R CB -0.855 29.415 30.300 -0.049 0.000 0.839 76 R HN 0.412 nan 8.270 nan 0.000 0.429 77 G N 0.455 109.249 108.800 -0.010 0.000 2.547 77 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 77 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 77 G C 1.491 176.377 174.900 -0.023 0.000 1.140 77 G CA 1.261 46.356 45.100 -0.007 0.000 0.760 77 G HN 0.495 nan 8.290 nan 0.000 0.583 78 G N 1.116 109.898 108.800 -0.030 0.000 2.484 78 G HA2 -0.190 3.771 3.960 0.000 0.000 0.215 78 G HA3 -0.190 3.771 3.960 0.000 0.000 0.215 78 G C 1.780 176.708 174.900 0.047 0.000 1.219 78 G CA 0.922 46.005 45.100 -0.028 0.000 0.791 78 G HN 0.445 nan 8.290 nan 0.000 0.550 79 I N 0.174 120.752 120.570 0.013 0.000 2.194 79 I HA -0.245 3.925 4.170 0.000 0.000 0.246 79 I C 3.034 179.165 176.117 0.024 0.000 1.093 79 I CA 1.112 62.426 61.300 0.023 0.000 1.355 79 I CB -0.310 37.683 38.000 -0.011 0.000 1.046 79 I HN 0.153 nan 8.210 nan 0.000 0.413 80 Q N 0.492 120.304 119.800 0.020 0.000 1.985 80 Q HA -0.260 4.080 4.340 0.000 0.000 0.207 80 Q C 2.217 178.239 176.000 0.037 0.000 0.996 80 Q CA 2.165 57.983 55.803 0.025 0.000 0.851 80 Q CB -0.699 28.056 28.738 0.028 0.000 0.921 80 Q HN 0.503 nan 8.270 nan 0.000 0.418 81 F N 0.772 120.670 119.950 -0.088 0.000 2.102 81 F HA -0.193 4.334 4.527 0.000 0.000 0.298 81 F C 2.074 177.805 175.800 -0.114 0.000 1.105 81 F CA 1.578 59.515 58.000 -0.104 0.000 1.239 81 F CB -0.694 38.214 39.000 -0.154 0.000 0.991 81 F HN 0.081 nan 8.300 nan 0.000 0.474 82 A N 0.593 123.247 122.820 -0.276 0.000 1.842 82 A HA -0.262 4.058 4.320 0.000 0.000 0.217 82 A C 2.157 179.437 177.584 -0.507 0.000 1.206 82 A CA 2.135 53.881 52.037 -0.484 0.000 0.630 82 A CB -1.437 17.448 19.000 -0.191 0.000 0.839 82 A HN 0.501 nan 8.150 nan 0.000 0.447 83 D N -0.776 119.542 120.400 -0.137 0.000 2.157 83 D HA -0.171 4.469 4.640 0.000 0.000 0.191 83 D C 2.062 178.328 176.300 -0.057 0.000 1.004 83 D CA 2.192 56.215 54.000 0.037 0.000 0.854 83 D CB -0.720 40.120 40.800 0.067 0.000 0.936 83 D HN 0.479 nan 8.370 nan 0.000 0.446 84 T N 1.103 115.583 114.554 -0.122 0.000 2.622 84 T HA -0.182 4.168 4.350 0.000 0.000 0.266 84 T C 1.973 176.572 174.700 -0.169 0.000 1.047 84 T CA 0.911 62.953 62.100 -0.097 0.000 1.159 84 T CB -0.081 68.725 68.868 -0.102 0.000 0.863 84 T HN 0.041 nan 8.240 nan 0.000 0.422 85 R N 0.757 121.027 120.500 -0.383 0.000 2.113 85 R HA -0.091 4.249 4.340 0.000 0.000 0.244 85 R C 2.718 178.909 176.300 -0.181 0.000 1.142 85 R CA 1.910 57.795 56.100 -0.359 0.000 0.953 85 R CB -1.239 28.634 30.300 -0.712 0.000 0.860 85 R HN 0.534 nan 8.270 nan 0.000 0.438 86 G N -1.196 107.462 108.800 -0.236 0.000 2.443 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 86 G C 1.336 176.299 174.900 0.104 0.000 1.131 86 G CA 0.465 45.543 45.100 -0.037 0.000 0.775 86 G HN 0.396 nan 8.290 nan 0.000 0.547 87 Y N 1.752 122.009 120.300 -0.072 0.000 2.314 87 Y HA 0.319 4.869 4.550 0.000 0.000 0.294 87 Y C 2.740 178.553 175.900 -0.146 0.000 1.119 87 Y CA 0.432 58.489 58.100 -0.071 0.000 1.179 87 Y CB -0.358 38.061 38.460 -0.068 0.000 1.025 87 Y HN 0.218 nan 8.280 nan 0.000 0.541 88 A N -0.542 122.092 122.820 -0.311 0.000 1.877 88 A HA -0.127 4.193 4.320 0.000 0.000 0.216 88 A C 1.453 178.591 177.584 -0.743 0.000 1.186 88 A CA 2.102 53.751 52.037 -0.647 0.000 0.620 88 A CB -0.876 17.638 19.000 -0.810 0.000 0.822 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 Y N -2.011 118.220 120.300 -0.115 0.000 2.893 89 Y HA 0.500 5.050 4.550 0.000 0.000 0.195 89 Y C 0.519 176.392 175.900 -0.045 0.000 0.964 89 Y CA -0.047 58.005 58.100 -0.080 0.000 1.596 89 Y CB 0.001 38.422 38.460 -0.065 0.000 1.247 89 Y HN 0.312 nan 8.280 nan 0.000 0.464 90 D N -2.089 118.417 120.400 0.176 0.000 2.623 90 D HA 0.302 4.942 4.640 0.000 0.000 0.241 90 D C 0.303 176.694 176.300 0.151 0.000 1.241 90 D CA -0.562 53.516 54.000 0.130 0.000 0.788 90 D CB 1.222 42.090 40.800 0.114 0.000 1.413 90 D HN 0.033 nan 8.370 nan 0.000 0.429 91 R N 0.854 121.475 120.500 0.200 0.000 2.113 91 R HA -0.188 4.152 4.340 0.000 0.000 0.244 91 R C 1.502 177.970 176.300 0.280 0.000 1.142 91 R CA 1.128 57.428 56.100 0.334 0.000 0.953 91 R CB -0.309 30.130 30.300 0.231 0.000 0.860 91 R HN 0.290 nan 8.270 nan 0.000 0.438 92 R N 0.915 121.542 120.500 0.211 0.000 2.377 92 R HA -0.081 4.259 4.340 0.000 0.000 0.207 92 R C 0.187 176.614 176.300 0.211 0.000 1.075 92 R CA 1.050 57.313 56.100 0.273 0.000 1.035 92 R CB 0.037 30.492 30.300 0.259 0.000 0.857 92 R HN 0.275 nan 8.270 nan 0.000 0.475 93 D N -1.359 119.117 120.400 0.127 0.000 2.402 93 D HA 0.080 4.721 4.640 0.000 0.000 0.216 93 D C -0.542 175.757 176.300 -0.002 0.000 1.128 93 D CA 0.029 54.057 54.000 0.048 0.000 0.833 93 D CB 0.593 41.402 40.800 0.015 0.000 0.971 93 D HN -0.125 nan 8.370 nan 0.000 0.503 94 V N 1.117 121.028 119.914 -0.005 0.000 2.481 94 V HA 0.352 4.472 4.120 0.000 0.000 0.286 94 V C 1.421 177.555 176.094 0.066 0.000 1.042 94 V CA -0.037 62.216 62.300 -0.079 0.000 0.928 94 V CB 1.766 33.387 31.823 -0.338 0.000 0.986 94 V HN 0.242 nan 8.190 nan 0.000 0.462 95 T N -0.640 113.956 114.554 0.071 0.000 2.969 95 T HA 0.310 4.660 4.350 0.000 0.000 0.258 95 T C 1.462 176.243 174.700 0.135 0.000 0.962 95 T CA 1.134 63.302 62.100 0.114 0.000 0.903 95 T CB 0.651 69.565 68.868 0.076 0.000 1.177 95 T HN 1.459 nan 8.240 nan 0.000 0.511 96 G N 2.516 111.386 108.800 0.116 0.000 2.562 96 G HA2 -0.423 3.537 3.960 0.000 0.000 0.241 96 G HA3 -0.423 3.537 3.960 0.000 0.000 0.241 96 G C 1.304 176.173 174.900 -0.050 0.000 1.120 96 G CA 0.738 45.913 45.100 0.126 0.000 0.673 96 G HN 0.609 nan 8.290 nan 0.000 0.519 97 R N 1.072 121.508 120.500 -0.106 0.000 2.105 97 R HA -0.069 4.271 4.340 0.000 0.000 0.239 97 R C 2.558 178.711 176.300 -0.245 0.000 1.135 97 R CA 2.548 58.411 56.100 -0.394 0.000 0.967 97 R CB -0.612 29.632 30.300 -0.093 0.000 0.861 97 R HN 0.733 nan 8.270 nan 0.000 0.442 98 Q N -0.053 119.702 119.800 -0.075 0.000 2.002 98 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 98 Q C 2.271 178.236 176.000 -0.058 0.000 0.988 98 Q CA 1.777 57.571 55.803 -0.016 0.000 0.843 98 Q CB -0.188 28.623 28.738 0.123 0.000 0.908 98 Q HN 0.185 nan 8.270 nan 0.000 0.420 99 L N 0.477 121.709 121.223 0.014 0.000 2.127 99 L HA -0.235 4.105 4.340 0.000 0.000 0.211 99 L C 2.312 179.162 176.870 -0.034 0.000 1.089 99 L CA 1.721 56.538 54.840 -0.037 0.000 0.757 99 L CB -0.860 41.274 42.059 0.125 0.000 0.899 99 L HN 0.207 nan 8.230 nan 0.000 0.434 100 A N -0.321 122.461 122.820 -0.063 0.000 1.865 100 A HA -0.251 4.069 4.320 0.000 0.000 0.217 100 A C 2.232 179.762 177.584 -0.091 0.000 1.191 100 A CA 2.009 53.995 52.037 -0.086 0.000 0.623 100 A CB -0.693 18.037 19.000 -0.451 0.000 0.826 100 A HN 0.488 nan 8.150 nan 0.000 0.444 101 N N 0.146 118.748 118.700 -0.163 0.000 2.061 101 N HA -0.160 4.580 4.740 0.000 0.000 0.193 101 N C 1.829 177.235 175.510 -0.174 0.000 1.030 101 N CA 1.855 54.815 53.050 -0.149 0.000 0.856 101 N CB -0.590 37.806 38.487 -0.151 0.000 1.023 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 V N 0.779 120.524 119.914 -0.281 0.000 2.237 102 V HA -0.247 3.873 4.120 0.000 0.000 0.245 102 V C 1.960 177.891 176.094 -0.271 0.000 1.046 102 V CA 1.554 63.605 62.300 -0.415 0.000 1.007 102 V CB -0.938 30.429 31.823 -0.760 0.000 0.638 102 V HN 0.196 nan 8.190 nan 0.000 0.445 103 Y N 0.852 121.074 120.300 -0.131 0.000 2.151 103 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 103 Y C 2.566 178.419 175.900 -0.078 0.000 1.166 103 Y CA 1.325 59.384 58.100 -0.068 0.000 1.163 103 Y CB -1.200 37.261 38.460 0.000 0.000 0.974 103 Y HN 0.193 nan 8.280 nan 0.000 0.511 104 A N -0.508 122.349 122.820 0.062 0.000 1.902 104 A HA -0.287 4.033 4.320 0.000 0.000 0.217 104 A C 2.155 179.715 177.584 -0.040 0.000 1.181 104 A CA 1.941 53.971 52.037 -0.011 0.000 0.623 104 A CB -0.763 18.212 19.000 -0.041 0.000 0.818 104 A HN 0.407 nan 8.150 nan 0.000 0.443 105 Q N -0.478 119.281 119.800 -0.068 0.000 2.002 105 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 105 Q C 2.219 178.181 176.000 -0.064 0.000 0.988 105 Q CA 2.614 58.370 55.803 -0.078 0.000 0.843 105 Q CB -0.907 27.759 28.738 -0.119 0.000 0.908 105 Q HN 0.635 nan 8.270 nan 0.000 0.420 106 T N 0.876 115.384 114.554 -0.075 0.000 2.622 106 T HA -0.167 4.183 4.350 0.000 0.000 0.266 106 T C 1.803 176.465 174.700 -0.064 0.000 1.047 106 T CA 1.604 63.659 62.100 -0.076 0.000 1.159 106 T CB -0.528 68.298 68.868 -0.071 0.000 0.863 106 T HN 0.208 nan 8.240 nan 0.000 0.422 107 L N 0.708 121.913 121.223 -0.030 0.000 2.079 107 L HA -0.078 4.262 4.340 0.000 0.000 0.210 107 L C 3.016 179.905 176.870 0.031 0.000 1.081 107 L CA 1.382 56.212 54.840 -0.017 0.000 0.752 107 L CB -1.158 40.914 42.059 0.022 0.000 0.896 107 L HN 0.409 nan 8.230 nan 0.000 0.433 108 G N -0.489 108.315 108.800 0.006 0.000 2.491 108 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 108 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 108 G C 1.537 176.484 174.900 0.079 0.000 1.180 108 G CA 1.476 46.594 45.100 0.030 0.000 0.774 108 G HN 0.316 nan 8.290 nan 0.000 0.562 109 T N 1.461 116.031 114.554 0.026 0.000 2.652 109 T HA -0.116 4.234 4.350 0.000 0.000 0.267 109 T C 2.386 177.108 174.700 0.037 0.000 1.039 109 T CA 1.264 63.375 62.100 0.019 0.000 1.153 109 T CB -0.269 68.588 68.868 -0.019 0.000 0.863 109 T HN 0.254 nan 8.240 nan 0.000 0.428 110 I N 0.388 120.964 120.570 0.010 0.000 2.113 110 I HA -0.225 3.945 4.170 0.000 0.000 0.242 110 I C 2.120 178.306 176.117 0.114 0.000 1.064 110 I CA 1.588 62.895 61.300 0.011 0.000 1.320 110 I CB -0.454 37.472 38.000 -0.123 0.000 1.028 110 I HN 0.129 nan 8.210 nan 0.000 0.406 111 F N 1.202 121.169 119.950 0.028 0.000 2.373 111 F HA -0.228 4.299 4.527 0.000 0.000 0.300 111 F C 2.101 177.933 175.800 0.053 0.000 1.080 111 F CA 1.729 59.773 58.000 0.074 0.000 1.417 111 F CB -0.239 38.814 39.000 0.088 0.000 1.070 111 F HN 0.043 nan 8.300 nan 0.000 0.546 112 T N -1.826 112.759 114.554 0.053 0.000 3.111 112 T HA 0.033 4.383 4.350 0.000 0.000 0.236 112 T C 1.505 176.186 174.700 -0.032 0.000 0.984 112 T CA 0.548 62.639 62.100 -0.014 0.000 1.195 112 T CB -0.074 68.821 68.868 0.045 0.000 0.929 112 T HN -0.039 nan 8.240 nan 0.000 0.431 113 E N 1.378 121.575 120.200 -0.004 0.000 2.033 113 E HA 0.084 4.434 4.350 0.000 0.000 0.189 113 E C 0.880 177.479 176.600 -0.003 0.000 0.979 113 E CA 0.679 57.075 56.400 -0.005 0.000 0.802 113 E CB -0.080 29.620 29.700 -0.000 0.000 0.763 113 E HN 0.348 nan 8.360 nan 0.000 0.449 114 Q N 0.070 119.878 119.800 0.013 0.000 2.395 114 Q HA 0.071 4.411 4.340 0.000 0.000 0.271 114 Q C 1.017 177.027 176.000 0.017 0.000 1.026 114 Q CA 0.494 56.319 55.803 0.036 0.000 0.900 114 Q CB 0.996 29.788 28.738 0.090 0.000 1.266 114 Q HN 0.237 nan 8.270 nan 0.000 0.430 115 A N 3.610 126.443 122.820 0.021 0.000 1.841 115 A HA -0.145 4.175 4.320 0.000 0.000 0.216 115 A C 0.993 178.574 177.584 -0.006 0.000 1.199 115 A CA 1.531 53.569 52.037 0.001 0.000 0.621 115 A CB -0.008 18.997 19.000 0.007 0.000 0.835 115 A HN 0.561 nan 8.150 nan 0.000 0.445 116 K N 0.856 121.272 120.400 0.028 0.000 2.235 116 K HA 0.362 4.682 4.320 0.000 0.000 0.266 116 K C -3.096 173.570 176.600 0.109 0.000 0.980 116 K CA -2.342 53.966 56.287 0.034 0.000 0.849 116 K CB 1.527 34.042 32.500 0.025 0.000 1.098 116 K HN 0.122 nan 8.250 nan 0.000 0.445 117 P HA 0.066 nan 4.420 nan 0.000 0.275 117 P C -0.646 176.868 177.300 0.356 0.000 1.228 117 P CA -0.281 62.983 63.100 0.274 0.000 0.786 117 P CB 0.269 32.178 31.700 0.350 0.000 0.927 118 Y N 0.695 121.102 120.300 0.177 0.000 2.717 118 Y HA -0.042 4.508 4.550 0.000 0.000 0.330 118 Y C 1.434 177.421 175.900 0.145 0.000 1.217 118 Y CA 0.474 58.663 58.100 0.147 0.000 1.506 118 Y CB -0.215 38.339 38.460 0.156 0.000 1.268 118 Y HN 0.389 nan 8.280 nan 0.000 0.561 119 E N 3.370 123.659 120.200 0.150 0.000 2.028 119 E HA 0.353 4.703 4.350 0.000 0.000 0.275 119 E C -0.850 175.843 176.600 0.155 0.000 1.171 119 E CA -0.326 56.134 56.400 0.099 0.000 1.186 119 E CB -0.022 29.698 29.700 0.033 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.509 118.539 119.914 0.223 0.000 3.188 120 V HA 0.611 4.731 4.120 0.000 0.000 0.305 120 V C -0.810 175.385 176.094 0.168 0.000 1.232 120 V CA -1.128 61.300 62.300 0.214 0.000 1.043 120 V CB 2.415 34.415 31.823 0.294 0.000 1.068 120 V HN 0.287 nan 8.190 nan 0.000 0.439 121 E N 0.741 120.980 120.200 0.065 0.000 2.308 121 E HA 0.729 5.079 4.350 0.000 0.000 0.275 121 E C -2.148 174.379 176.600 -0.121 0.000 0.890 121 E CA -0.641 55.762 56.400 0.006 0.000 0.754 121 E CB 2.264 31.978 29.700 0.023 0.000 1.207 121 E HN 0.727 nan 8.360 nan 0.000 0.426 122 L N 2.382 123.508 121.223 -0.162 0.000 2.323 122 L HA 0.656 4.996 4.340 0.000 0.000 0.265 122 L C -1.125 175.589 176.870 -0.260 0.000 1.012 122 L CA -0.733 53.910 54.840 -0.327 0.000 0.820 122 L CB 2.060 43.885 42.059 -0.391 0.000 1.334 122 L HN 0.697 nan 8.230 nan 0.000 0.427 123 C N 2.061 121.148 119.300 -0.355 0.000 2.505 123 C HA 0.799 5.259 4.460 0.000 0.000 0.342 123 C C -1.031 173.911 174.990 -0.080 0.000 1.121 123 C CA -0.514 58.425 59.018 -0.132 0.000 1.306 123 C CB 0.456 28.181 27.740 -0.026 0.000 1.897 123 C HN 0.494 nan 8.230 nan 0.000 0.446 124 V N 5.411 125.389 119.914 0.106 0.000 2.435 124 V HA 0.863 4.983 4.120 0.000 0.000 0.290 124 V C 0.502 176.806 176.094 0.351 0.000 1.030 124 V CA -0.049 62.393 62.300 0.237 0.000 0.881 124 V CB 1.466 33.457 31.823 0.279 0.000 0.983 124 V HN 1.168 nan 8.190 nan 0.000 0.445 125 A N 3.852 126.897 122.820 0.374 0.000 2.359 125 A HA 0.773 5.093 4.320 0.000 0.000 0.303 125 A C -0.665 177.107 177.584 0.313 0.000 1.066 125 A CA -0.574 51.669 52.037 0.342 0.000 0.730 125 A CB 1.376 20.609 19.000 0.389 0.000 1.211 125 A HN 0.841 nan 8.150 nan 0.000 0.439 126 E N 1.396 121.750 120.200 0.258 0.000 2.227 126 E HA 0.636 4.986 4.350 0.000 0.000 0.268 126 E C -1.820 174.887 176.600 0.178 0.000 0.907 126 E CA -0.628 55.913 56.400 0.235 0.000 0.786 126 E CB 2.142 31.994 29.700 0.252 0.000 1.191 126 E HN 0.608 nan 8.360 nan 0.000 0.411 127 V N 3.547 123.571 119.914 0.182 0.000 2.569 127 V HA 0.618 4.738 4.120 0.000 0.000 0.301 127 V C -0.379 175.822 176.094 0.178 0.000 1.044 127 V CA -0.140 62.246 62.300 0.143 0.000 0.874 127 V CB 1.103 32.996 31.823 0.118 0.000 1.002 127 V HN 0.992 nan 8.190 nan 0.000 0.424 128 A N 5.730 128.644 122.820 0.156 0.000 2.627 128 A HA -0.037 4.283 4.320 0.000 0.000 0.227 128 A C 0.456 178.214 177.584 0.290 0.000 1.068 128 A CA 0.834 52.983 52.037 0.187 0.000 0.825 128 A CB -0.493 18.561 19.000 0.091 0.000 0.938 128 A HN 1.027 nan 8.150 nan 0.000 0.488 129 H N 0.080 119.208 119.070 0.096 0.000 2.801 129 H HA 0.027 4.583 4.556 0.000 0.000 0.377 129 H C 1.040 176.460 175.328 0.155 0.000 1.304 129 H CA 0.205 56.327 56.048 0.124 0.000 1.451 129 H CB 0.187 30.014 29.762 0.109 0.000 1.474 129 H HN 0.801 nan 8.280 nan 0.000 0.620 130 Y N 1.795 122.184 120.300 0.149 0.000 1.940 130 Y HA -0.314 4.237 4.550 0.000 0.000 0.250 130 Y C 2.278 178.223 175.900 0.075 0.000 1.132 130 Y CA 2.038 60.189 58.100 0.085 0.000 1.079 130 Y CB -1.004 37.491 38.460 0.059 0.000 0.940 130 Y HN 0.756 nan 8.280 nan 0.000 0.490 131 G N 0.115 108.823 108.800 -0.154 0.000 2.552 131 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 131 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 131 G C 0.533 175.368 174.900 -0.108 0.000 1.240 131 G CA 0.565 45.506 45.100 -0.265 0.000 0.796 131 G HN 0.566 nan 8.290 nan 0.000 0.568 132 E N 1.307 121.494 120.200 -0.023 0.000 2.641 132 E HA 0.028 4.378 4.350 0.000 0.000 0.272 132 E C -0.489 176.107 176.600 -0.008 0.000 0.990 132 E CA 0.842 57.233 56.400 -0.015 0.000 0.971 132 E CB 0.181 29.872 29.700 -0.015 0.000 0.967 132 E HN 0.301 nan 8.360 nan 0.000 0.464 133 T N 2.053 116.598 114.554 -0.016 0.000 2.809 133 T HA 0.618 4.968 4.350 0.000 0.000 0.284 133 T C -0.647 174.050 174.700 -0.005 0.000 0.992 133 T CA -1.041 61.053 62.100 -0.009 0.000 0.957 133 T CB 1.687 70.544 68.868 -0.018 0.000 0.942 133 T HN 0.418 nan 8.240 nan 0.000 0.439 134 K N 1.164 121.567 120.400 0.006 0.000 2.532 134 K HA 0.462 4.782 4.320 0.000 0.000 0.265 134 K C -0.883 175.724 176.600 0.013 0.000 0.948 134 K CA -0.848 55.443 56.287 0.007 0.000 0.842 134 K CB 1.754 34.257 32.500 0.006 0.000 1.392 134 K HN 0.388 nan 8.250 nan 0.000 0.436 135 R N 3.617 124.124 120.500 0.010 0.000 2.446 135 R HA 0.148 4.488 4.340 0.000 0.000 0.325 135 R C -2.053 174.255 176.300 0.014 0.000 0.997 135 R CA -1.267 54.841 56.100 0.013 0.000 1.010 135 R CB -0.100 30.205 30.300 0.009 0.000 0.946 135 R HN 0.537 nan 8.270 nan 0.000 0.422 136 P HA -0.014 nan 4.420 nan 0.000 0.262 136 P C -0.579 176.717 177.300 -0.006 0.000 1.182 136 P CA 0.326 63.439 63.100 0.022 0.000 0.761 136 P CB 0.629 32.338 31.700 0.015 0.000 0.795 137 E N 2.388 122.580 120.200 -0.014 0.000 2.183 137 E HA 0.495 4.845 4.350 0.000 0.000 0.271 137 E C -0.940 175.556 176.600 -0.174 0.000 0.919 137 E CA -0.733 55.589 56.400 -0.129 0.000 0.781 137 E CB 0.881 30.504 29.700 -0.129 0.000 1.140 137 E HN 0.381 nan 8.360 nan 0.000 0.402 138 L N 4.219 125.247 121.223 -0.326 0.000 2.365 138 L HA 0.503 4.843 4.340 0.000 0.000 0.273 138 L C -1.238 175.362 176.870 -0.449 0.000 1.000 138 L CA -0.980 53.714 54.840 -0.243 0.000 0.819 138 L CB 1.126 43.096 42.059 -0.149 0.000 1.284 138 L HN 0.609 nan 8.230 nan 0.000 0.418 139 Y N 1.340 121.643 120.300 0.004 0.000 2.425 139 Y HA 0.510 5.060 4.550 0.000 0.000 0.344 139 Y C -0.132 175.747 175.900 -0.035 0.000 0.969 139 Y CA -0.705 57.386 58.100 -0.014 0.000 1.052 139 Y CB 2.136 40.607 38.460 0.018 0.000 1.215 139 Y HN 0.432 nan 8.280 nan 0.000 0.451 140 R N 3.335 123.891 120.500 0.093 0.000 2.310 140 R HA 0.638 4.978 4.340 0.000 0.000 0.324 140 R C -1.831 174.470 176.300 0.000 0.000 0.955 140 R CA -0.676 55.429 56.100 0.010 0.000 0.830 140 R CB 0.463 30.739 30.300 -0.040 0.000 1.154 140 R HN 0.649 nan 8.270 nan 0.000 0.458 141 I N 3.791 124.345 120.570 -0.027 0.000 2.339 141 I HA 0.221 4.391 4.170 0.000 0.000 0.290 141 I C 0.753 176.828 176.117 -0.071 0.000 0.994 141 I CA -0.332 60.942 61.300 -0.042 0.000 1.191 141 I CB 1.809 39.797 38.000 -0.019 0.000 1.343 141 I HN 0.585 nan 8.210 nan 0.000 0.458 142 T N 1.766 116.249 114.554 -0.118 0.000 2.862 142 T HA 0.280 4.630 4.350 0.000 0.000 0.276 142 T C 1.266 175.858 174.700 -0.180 0.000 0.974 142 T CA -0.302 61.697 62.100 -0.168 0.000 0.966 142 T CB 0.561 69.230 68.868 -0.332 0.000 1.072 142 T HN 0.594 nan 8.240 nan 0.000 0.538 143 Y N 0.459 120.720 120.300 -0.064 0.000 2.256 143 Y HA -0.049 4.501 4.550 0.000 0.000 0.288 143 Y C 1.873 177.671 175.900 -0.168 0.000 1.155 143 Y CA 1.462 59.545 58.100 -0.029 0.000 1.203 143 Y CB -0.868 37.616 38.460 0.039 0.000 0.980 143 Y HN 0.690 nan 8.280 nan 0.000 0.530 144 D N -0.509 119.327 120.400 -0.940 0.000 2.340 144 D HA 0.130 4.770 4.640 0.000 0.000 0.220 144 D C 1.724 177.694 176.300 -0.549 0.000 1.039 144 D CA 0.799 54.114 54.000 -1.143 0.000 0.866 144 D CB 0.149 40.056 40.800 -1.488 0.000 0.913 144 D HN 0.606 nan 8.370 nan 0.000 0.523 145 G N 0.137 108.732 108.800 -0.343 0.000 2.213 145 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 145 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 145 G C 0.362 175.160 174.900 -0.171 0.000 0.992 145 G CA 0.145 45.136 45.100 -0.180 0.000 0.632 145 G HN 0.395 nan 8.290 nan 0.000 0.511 146 S N 0.667 116.224 115.700 -0.239 0.000 2.568 146 S HA 0.521 4.991 4.470 0.000 0.000 0.282 146 S C 0.106 174.631 174.600 -0.126 0.000 1.338 146 S CA 0.427 58.519 58.200 -0.179 0.000 1.045 146 S CB 1.274 64.345 63.200 -0.216 0.000 0.873 146 S HN 0.669 nan 8.310 nan 0.000 0.516 147 I N 1.845 122.368 120.570 -0.079 0.000 2.569 147 I HA 0.665 4.835 4.170 0.000 0.000 0.290 147 I C -0.919 175.193 176.117 -0.008 0.000 1.088 147 I CA -0.517 60.764 61.300 -0.031 0.000 1.047 147 I CB 1.277 39.267 38.000 -0.017 0.000 1.237 147 I HN 0.717 nan 8.210 nan 0.000 0.421 148 A N 6.155 128.981 122.820 0.011 0.000 2.539 148 A HA 0.704 5.024 4.320 0.000 0.000 0.296 148 A C -1.570 176.021 177.584 0.011 0.000 1.073 148 A CA -0.641 51.395 52.037 -0.002 0.000 0.700 148 A CB 1.576 20.544 19.000 -0.054 0.000 1.296 148 A HN 0.667 nan 8.150 nan 0.000 0.405 149 D N 1.634 122.008 120.400 -0.045 0.000 2.425 149 D HA 0.467 5.107 4.640 0.000 0.000 0.240 149 D C -0.689 175.463 176.300 -0.246 0.000 1.080 149 D CA -0.287 53.598 54.000 -0.191 0.000 0.836 149 D CB 1.399 41.987 40.800 -0.353 0.000 1.125 149 D HN 0.275 nan 8.370 nan 0.000 0.525 150 E N 2.515 122.550 120.200 -0.275 0.000 2.313 150 E HA 0.224 4.574 4.350 0.000 0.000 0.276 150 E C -1.463 174.940 176.600 -0.330 0.000 1.031 150 E CA -1.688 54.516 56.400 -0.327 0.000 0.857 150 E CB 1.545 31.009 29.700 -0.392 0.000 1.040 150 E HN 0.308 nan 8.360 nan 0.000 0.408 151 P HA 0.020 nan 4.420 nan 0.000 0.245 151 P C 0.057 177.212 177.300 -0.242 0.000 1.203 151 P CA 1.125 64.019 63.100 -0.343 0.000 0.792 151 P CB 0.448 31.878 31.700 -0.450 0.000 0.997 152 H N -1.521 117.387 119.070 -0.269 0.000 2.326 152 H HA 0.295 4.851 4.556 0.000 0.000 0.272 152 H C 0.187 175.381 175.328 -0.224 0.000 0.949 152 H CA -0.095 55.759 56.048 -0.323 0.000 1.175 152 H CB 0.546 29.968 29.762 -0.566 0.000 1.462 152 H HN 0.049 nan 8.280 nan 0.000 0.514 153 F N -0.699 119.120 119.950 -0.218 0.000 2.703 153 F HA 0.600 5.127 4.527 0.000 0.000 0.308 153 F C -2.119 173.610 175.800 -0.118 0.000 1.126 153 F CA -1.367 56.533 58.000 -0.166 0.000 0.959 153 F CB 1.115 39.996 39.000 -0.197 0.000 1.297 153 F HN -0.312 nan 8.300 nan 0.000 0.441 154 V N 2.484 122.430 119.914 0.054 0.000 2.656 154 V HA 0.787 4.907 4.120 0.000 0.000 0.307 154 V C -0.863 175.290 176.094 0.097 0.000 1.051 154 V CA -0.851 61.443 62.300 -0.010 0.000 0.893 154 V CB 1.735 33.532 31.823 -0.044 0.000 0.999 154 V HN 0.837 nan 8.190 nan 0.000 0.426 155 V N 5.576 125.538 119.914 0.081 0.000 2.680 155 V HA 0.774 4.894 4.120 0.000 0.000 0.309 155 V C -0.267 175.848 176.094 0.035 0.000 1.052 155 V CA -0.489 61.861 62.300 0.084 0.000 0.908 155 V CB 1.809 33.705 31.823 0.122 0.000 1.001 155 V HN 0.992 nan 8.190 nan 0.000 0.431 156 M N 1.888 121.503 119.600 0.025 0.000 2.562 156 M HA 0.817 5.297 4.480 0.000 0.000 0.281 156 M C -0.278 176.027 176.300 0.009 0.000 1.195 156 M CA -0.284 55.022 55.300 0.009 0.000 0.888 156 M CB 2.157 34.745 32.600 -0.019 0.000 1.731 156 M HN 1.384 nan 8.290 nan 0.000 0.493 157 G N 0.538 109.349 108.800 0.018 0.000 2.862 157 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 157 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 157 G C 0.180 175.098 174.900 0.030 0.000 1.134 157 G CA 0.056 45.170 45.100 0.024 0.000 0.791 157 G HN 2.720 nan 8.290 nan 0.000 0.592 158 G N 0.626 109.446 108.800 0.033 0.000 2.569 158 G HA2 0.202 4.162 3.960 0.000 0.000 0.259 158 G HA3 0.202 4.162 3.960 0.000 0.000 0.259 158 G C 0.318 175.235 174.900 0.030 0.000 1.263 158 G CA 0.699 45.817 45.100 0.030 0.000 0.928 158 G HN 2.166 nan 8.290 nan 0.000 0.572 159 T N 1.013 115.584 114.554 0.027 0.000 2.728 159 T HA 0.515 4.865 4.350 0.000 0.000 0.296 159 T C 1.731 176.449 174.700 0.030 0.000 0.940 159 T CA 0.728 62.845 62.100 0.027 0.000 1.013 159 T CB 1.188 70.070 68.868 0.023 0.000 0.912 159 T HN 1.179 nan 8.240 nan 0.000 0.484 160 T N 1.078 115.653 114.554 0.034 0.000 2.939 160 T HA -0.023 4.327 4.350 0.000 0.000 0.254 160 T C 1.630 176.357 174.700 0.044 0.000 1.041 160 T CA 0.280 62.406 62.100 0.042 0.000 1.142 160 T CB -0.223 68.672 68.868 0.045 0.000 0.874 160 T HN 0.409 nan 8.240 nan 0.000 0.452 161 E N 2.784 123.007 120.200 0.039 0.000 2.149 161 E HA -0.142 4.208 4.350 0.000 0.000 0.215 161 E C -0.265 176.356 176.600 0.035 0.000 1.055 161 E CA 2.358 58.780 56.400 0.038 0.000 0.870 161 E CB -1.651 28.067 29.700 0.030 0.000 0.764 161 E HN 0.520 nan 8.360 nan 0.000 0.463 162 P HA -0.066 nan 4.420 nan 0.000 0.216 162 P C 1.510 178.819 177.300 0.016 0.000 1.153 162 P CA 1.257 64.368 63.100 0.019 0.000 0.844 162 P CB -0.011 31.698 31.700 0.015 0.000 0.787 163 I N 0.168 120.751 120.570 0.021 0.000 2.226 163 I HA -0.205 3.965 4.170 0.000 0.000 0.245 163 I C 2.669 178.797 176.117 0.018 0.000 1.100 163 I CA 1.521 62.830 61.300 0.015 0.000 1.374 163 I CB -0.999 37.016 38.000 0.025 0.000 1.057 163 I HN -0.096 nan 8.210 nan 0.000 0.413 164 A N 0.804 123.661 122.820 0.062 0.000 1.877 164 A HA -0.265 4.055 4.320 0.000 0.000 0.216 164 A C 2.190 179.828 177.584 0.090 0.000 1.186 164 A CA 2.152 54.269 52.037 0.133 0.000 0.620 164 A CB -1.094 17.998 19.000 0.154 0.000 0.822 164 A HN 0.546 nan 8.150 nan 0.000 0.443 165 N N 0.006 118.739 118.700 0.055 0.000 2.069 165 N HA -0.160 4.580 4.740 0.000 0.000 0.191 165 N C 1.974 177.481 175.510 -0.006 0.000 1.031 165 N CA 1.252 54.324 53.050 0.036 0.000 0.852 165 N CB -0.231 38.273 38.487 0.029 0.000 1.018 165 N HN 0.384 nan 8.380 nan 0.000 0.423 166 A N 1.365 124.170 122.820 -0.025 0.000 1.917 166 A HA -0.150 4.170 4.320 0.000 0.000 0.219 166 A C 2.229 179.750 177.584 -0.105 0.000 1.182 166 A CA 1.148 53.154 52.037 -0.051 0.000 0.633 166 A CB -0.734 18.239 19.000 -0.045 0.000 0.819 166 A HN 0.365 nan 8.150 nan 0.000 0.448 167 L N -0.985 120.121 121.223 -0.195 0.000 2.109 167 L HA -0.128 4.212 4.340 0.000 0.000 0.207 167 L C 2.412 179.043 176.870 -0.398 0.000 1.086 167 L CA 1.194 55.773 54.840 -0.435 0.000 0.760 167 L CB -0.362 41.151 42.059 -0.910 0.000 0.910 167 L HN 0.330 nan 8.230 nan 0.000 0.437 168 K N 0.088 120.394 120.400 -0.156 0.000 2.293 168 K HA -0.238 4.082 4.320 0.000 0.000 0.204 168 K C 1.576 178.201 176.600 0.041 0.000 1.045 168 K CA 1.596 57.922 56.287 0.065 0.000 0.933 168 K CB -0.012 32.565 32.500 0.127 0.000 0.736 168 K HN 0.505 nan 8.250 nan 0.000 0.463 169 E N -0.655 119.537 120.200 -0.013 0.000 2.207 169 E HA -0.041 4.309 4.350 0.000 0.000 0.197 169 E C 1.826 178.413 176.600 -0.021 0.000 0.914 169 E CA 0.584 56.983 56.400 -0.002 0.000 0.914 169 E CB 0.171 29.867 29.700 -0.007 0.000 0.893 169 E HN 0.176 nan 8.360 nan 0.000 0.479 170 S N 0.575 116.242 115.700 -0.055 0.000 2.500 170 S HA -0.159 4.311 4.470 0.000 0.000 0.239 170 S C 0.656 175.215 174.600 -0.069 0.000 0.989 170 S CA 0.080 58.241 58.200 -0.066 0.000 0.951 170 S CB -0.509 62.645 63.200 -0.077 0.000 0.759 170 S HN 0.285 nan 8.310 nan 0.000 0.523 171 Y N 3.330 123.510 120.300 -0.201 0.000 2.754 171 Y HA 0.391 4.941 4.550 0.000 0.000 0.349 171 Y C 0.374 176.194 175.900 -0.134 0.000 1.179 171 Y CA -1.012 56.966 58.100 -0.204 0.000 1.538 171 Y CB -0.486 37.824 38.460 -0.250 0.000 1.200 171 Y HN 0.302 nan 8.280 nan 0.000 0.522 172 A N 7.030 129.506 122.820 -0.574 0.000 2.343 172 A HA 0.167 4.487 4.320 0.000 0.000 0.305 172 A C 1.483 178.549 177.584 -0.863 0.000 1.308 172 A CA -0.406 51.313 52.037 -0.529 0.000 0.949 172 A CB -0.042 18.788 19.000 -0.284 0.000 1.148 172 A HN 0.926 nan 8.150 nan 0.000 0.545 173 E N 2.356 122.076 120.200 -0.800 0.000 2.086 173 E HA -0.249 4.101 4.350 0.000 0.000 0.205 173 E C 0.302 176.697 176.600 -0.341 0.000 1.027 173 E CA 1.827 57.841 56.400 -0.643 0.000 0.830 173 E CB 0.134 29.689 29.700 -0.243 0.000 0.751 173 E HN 0.776 nan 8.360 nan 0.000 0.456 174 N N -0.340 118.228 118.700 -0.219 0.000 2.761 174 N HA 0.241 4.981 4.740 0.000 0.000 0.317 174 N C -1.070 174.398 175.510 -0.071 0.000 1.546 174 N CA 0.226 53.213 53.050 -0.104 0.000 1.015 174 N CB 0.625 39.074 38.487 -0.062 0.000 1.343 174 N HN 0.184 nan 8.380 nan 0.000 0.504 175 A N -0.073 122.696 122.820 -0.085 0.000 2.429 175 A HA 0.358 4.678 4.320 0.000 0.000 0.242 175 A C 0.693 178.328 177.584 0.086 0.000 1.088 175 A CA -0.235 51.781 52.037 -0.036 0.000 0.784 175 A CB 0.182 19.139 19.000 -0.072 0.000 1.038 175 A HN 0.426 nan 8.150 nan 0.000 0.501 176 S N -0.226 115.502 115.700 0.045 0.000 2.632 176 S HA 0.300 4.770 4.470 0.000 0.000 0.271 176 S C 1.211 175.801 174.600 -0.016 0.000 1.260 176 S CA -0.278 57.969 58.200 0.079 0.000 1.010 176 S CB 0.503 63.715 63.200 0.021 0.000 0.965 176 S HN 1.042 nan 8.310 nan 0.000 0.534 177 L N 3.828 125.004 121.223 -0.079 0.000 1.963 177 L HA -0.080 4.260 4.340 0.000 0.000 0.220 177 L C 2.796 179.503 176.870 -0.272 0.000 1.076 177 L CA 2.975 57.556 54.840 -0.432 0.000 0.772 177 L CB -1.631 40.276 42.059 -0.253 0.000 0.892 177 L HN 0.997 nan 8.230 nan 0.000 0.435 178 T N -1.819 112.652 114.554 -0.138 0.000 2.759 178 T HA -0.207 4.143 4.350 0.000 0.000 0.269 178 T C 1.512 176.156 174.700 -0.093 0.000 1.042 178 T CA 1.973 64.014 62.100 -0.099 0.000 1.140 178 T CB -0.424 68.409 68.868 -0.059 0.000 0.864 178 T HN 0.538 nan 8.240 nan 0.000 0.455 179 D N 0.706 121.055 120.400 -0.085 0.000 2.117 179 D HA 0.105 4.745 4.640 0.000 0.000 0.198 179 D C 2.426 178.672 176.300 -0.091 0.000 0.982 179 D CA 1.310 55.265 54.000 -0.075 0.000 0.828 179 D CB -0.403 40.361 40.800 -0.060 0.000 0.967 179 D HN 0.519 nan 8.370 nan 0.000 0.464 180 A N 0.301 123.050 122.820 -0.118 0.000 1.898 180 A HA -0.085 4.235 4.320 0.000 0.000 0.216 180 A C 2.022 179.539 177.584 -0.111 0.000 1.181 180 A CA 0.839 52.809 52.037 -0.113 0.000 0.620 180 A CB -0.741 18.178 19.000 -0.135 0.000 0.819 180 A HN 0.243 nan 8.150 nan 0.000 0.442 181 L N 0.009 121.147 121.223 -0.142 0.000 1.989 181 L HA -0.173 4.167 4.340 0.000 0.000 0.211 181 L C 2.384 179.212 176.870 -0.069 0.000 1.071 181 L CA 2.682 57.460 54.840 -0.103 0.000 0.749 181 L CB -0.813 41.180 42.059 -0.109 0.000 0.890 181 L HN 0.433 nan 8.230 nan 0.000 0.431 182 R N -0.168 120.291 120.500 -0.068 0.000 2.136 182 R HA -0.227 4.113 4.340 0.000 0.000 0.242 182 R C 2.175 178.444 176.300 -0.051 0.000 1.131 182 R CA 2.542 58.610 56.100 -0.053 0.000 0.937 182 R CB -0.718 29.550 30.300 -0.053 0.000 0.863 182 R HN 0.455 nan 8.270 nan 0.000 0.435 183 I N 0.638 121.172 120.570 -0.060 0.000 2.151 183 I HA -0.282 3.888 4.170 0.000 0.000 0.243 183 I C 2.387 178.470 176.117 -0.056 0.000 1.080 183 I CA 1.840 63.103 61.300 -0.061 0.000 1.339 183 I CB -1.766 36.191 38.000 -0.071 0.000 1.039 183 I HN 0.414 nan 8.210 nan 0.000 0.409 184 A N 0.812 123.602 122.820 -0.049 0.000 1.835 184 A HA -0.162 4.158 4.320 0.000 0.000 0.215 184 A C 2.525 180.092 177.584 -0.027 0.000 1.199 184 A CA 2.367 54.382 52.037 -0.037 0.000 0.615 184 A CB -1.153 17.831 19.000 -0.026 0.000 0.838 184 A HN 0.237 nan 8.150 nan 0.000 0.444 185 V N 0.097 119.996 119.914 -0.024 0.000 2.324 185 V HA -0.292 3.828 4.120 0.000 0.000 0.250 185 V C 3.036 179.120 176.094 -0.017 0.000 1.060 185 V CA 2.178 64.469 62.300 -0.015 0.000 1.042 185 V CB -1.525 30.288 31.823 -0.016 0.000 0.650 185 V HN 0.646 nan 8.190 nan 0.000 0.450 186 A N 0.196 123.002 122.820 -0.025 0.000 1.877 186 A HA -0.112 4.208 4.320 0.000 0.000 0.216 186 A C 2.443 180.011 177.584 -0.026 0.000 1.186 186 A CA 2.161 54.183 52.037 -0.025 0.000 0.620 186 A CB -0.946 18.035 19.000 -0.030 0.000 0.822 186 A HN 0.616 nan 8.150 nan 0.000 0.443 187 A N -0.791 122.007 122.820 -0.037 0.000 2.024 187 A HA -0.050 4.270 4.320 0.000 0.000 0.220 187 A C 2.186 179.756 177.584 -0.023 0.000 1.164 187 A CA 1.529 53.541 52.037 -0.043 0.000 0.643 187 A CB -0.495 18.461 19.000 -0.075 0.000 0.806 187 A HN 0.551 nan 8.150 nan 0.000 0.451 188 L N -1.208 120.007 121.223 -0.014 0.000 2.095 188 L HA -0.058 4.282 4.340 0.000 0.000 0.204 188 L C 2.666 179.537 176.870 0.002 0.000 1.080 188 L CA 0.834 55.674 54.840 0.000 0.000 0.759 188 L CB -0.253 41.810 42.059 0.007 0.000 0.914 188 L HN 0.317 nan 8.230 nan 0.000 0.439 189 R N -0.220 120.279 120.500 -0.002 0.000 2.211 189 R HA -0.183 4.157 4.340 0.000 0.000 0.240 189 R C 2.162 178.462 176.300 -0.000 0.000 1.144 189 R CA 1.030 57.130 56.100 -0.000 0.000 0.992 189 R CB -0.462 29.836 30.300 -0.004 0.000 0.869 189 R HN 0.443 nan 8.270 nan 0.000 0.462 190 A N 0.813 123.631 122.820 -0.003 0.000 2.024 190 A HA -0.070 4.250 4.320 0.000 0.000 0.220 190 A C 1.445 179.031 177.584 0.004 0.000 1.164 190 A CA 1.519 53.554 52.037 -0.002 0.000 0.643 190 A CB -0.214 18.782 19.000 -0.007 0.000 0.806 190 A HN 0.367 nan 8.150 nan 0.000 0.451 191 G N -0.702 108.103 108.800 0.008 0.000 3.428 191 G HA2 0.496 4.456 3.960 0.000 0.000 0.344 191 G HA3 0.496 4.456 3.960 0.000 0.000 0.344 191 G C -0.441 174.467 174.900 0.013 0.000 1.256 191 G CA 0.623 45.730 45.100 0.012 0.000 1.209 191 G HN 0.472 nan 8.290 nan 0.000 0.470 204 G N 0.979 109.782 108.800 0.005 0.000 2.295 204 G HA2 -0.096 3.864 3.960 0.000 0.000 0.287 204 G HA3 -0.096 3.864 3.960 0.000 0.000 0.287 204 G C -0.076 174.826 174.900 0.002 0.000 1.055 204 G CA 0.261 45.363 45.100 0.004 0.000 0.922 204 G HN 0.686 nan 8.290 nan 0.000 0.503 205 V N -0.293 119.623 119.914 0.004 0.000 3.295 205 V HA 0.660 4.780 4.120 0.000 0.000 0.308 205 V C 1.846 177.942 176.094 0.004 0.000 1.068 205 V CA 0.147 62.448 62.300 0.003 0.000 1.062 205 V CB 1.387 33.211 31.823 0.003 0.000 1.162 205 V HN 1.067 nan 8.190 nan 0.000 0.456 206 A N 0.763 123.584 122.820 0.002 0.000 2.247 206 A HA 0.039 4.359 4.320 0.000 0.000 0.205 206 A C 1.312 178.900 177.584 0.007 0.000 1.261 206 A CA 1.056 53.094 52.037 0.003 0.000 0.853 206 A CB -0.534 18.466 19.000 -0.000 0.000 0.793 206 A HN 0.629 nan 8.150 nan 0.000 0.487 207 S N 0.121 115.826 115.700 0.009 0.000 2.514 207 S HA 0.552 5.022 4.470 0.000 0.000 0.179 207 S C -0.482 174.130 174.600 0.019 0.000 1.409 207 S CA -0.541 57.667 58.200 0.013 0.000 1.138 207 S CB -1.182 62.024 63.200 0.010 0.000 1.217 207 S HN 0.620 nan 8.310 nan 0.000 0.493 208 L N -0.483 120.755 121.223 0.025 0.000 2.963 208 L HA 0.699 5.039 4.340 0.000 0.000 0.273 208 L C -0.824 176.073 176.870 0.045 0.000 1.078 208 L CA -0.963 53.898 54.840 0.036 0.000 0.970 208 L CB 0.873 42.952 42.059 0.033 0.000 1.564 208 L HN 0.161 nan 8.230 nan 0.000 0.381 209 E N 0.124 120.361 120.200 0.061 0.000 2.158 209 E HA 0.758 5.108 4.350 0.000 0.000 0.271 209 E C -1.791 174.862 176.600 0.088 0.000 0.911 209 E CA -0.695 55.751 56.400 0.078 0.000 0.767 209 E CB 1.844 31.605 29.700 0.103 0.000 1.120 209 E HN 0.547 nan 8.360 nan 0.000 0.405 210 V N 2.723 122.683 119.914 0.077 0.000 2.686 210 V HA 0.832 4.952 4.120 0.000 0.000 0.306 210 V C -0.720 175.414 176.094 0.068 0.000 1.065 210 V CA -0.518 61.831 62.300 0.082 0.000 0.894 210 V CB 1.524 33.370 31.823 0.038 0.000 1.004 210 V HN 0.824 nan 8.190 nan 0.000 0.424 211 A N 3.683 126.579 122.820 0.127 0.000 2.609 211 A HA 1.007 5.327 4.320 0.000 0.000 0.291 211 A C -1.141 176.569 177.584 0.210 0.000 1.096 211 A CA -0.353 51.711 52.037 0.045 0.000 0.684 211 A CB 2.246 21.205 19.000 -0.069 0.000 1.282 211 A HN 1.788 nan 8.150 nan 0.000 0.412 212 V N -1.834 118.153 119.914 0.121 0.000 3.078 212 V HA 0.806 4.926 4.120 0.000 0.000 0.311 212 V C -1.286 175.028 176.094 0.367 0.000 1.138 212 V CA -0.908 61.566 62.300 0.290 0.000 1.007 212 V CB 1.704 33.655 31.823 0.213 0.000 1.045 212 V HN 0.734 nan 8.190 nan 0.000 0.432 213 L N 2.634 124.117 121.223 0.433 0.000 2.352 213 L HA 0.454 4.794 4.340 0.000 0.000 0.272 213 L C 0.093 177.110 176.870 0.246 0.000 1.109 213 L CA 0.356 55.428 54.840 0.385 0.000 0.952 213 L CB -0.147 42.145 42.059 0.389 0.000 1.314 213 L HN 0.854 nan 8.230 nan 0.000 0.427 214 D N 2.207 122.732 120.400 0.208 0.000 2.398 214 D HA 0.167 4.807 4.640 0.000 0.000 0.250 214 D C 1.362 177.733 176.300 0.119 0.000 1.287 214 D CA 0.335 54.427 54.000 0.152 0.000 0.992 214 D CB 1.060 41.937 40.800 0.127 0.000 1.071 214 D HN 0.548 nan 8.370 nan 0.000 0.514 215 A N 4.191 127.062 122.820 0.085 0.000 2.042 215 A HA -0.306 4.014 4.320 0.000 0.000 0.222 215 A C 2.051 179.724 177.584 0.148 0.000 1.167 215 A CA 1.719 53.815 52.037 0.098 0.000 0.649 215 A CB -0.572 18.452 19.000 0.040 0.000 0.809 215 A HN 0.636 nan 8.150 nan 0.000 0.457 216 N N -0.418 118.360 118.700 0.129 0.000 2.244 216 N HA -0.097 4.643 4.740 0.000 0.000 0.183 216 N C 0.733 176.345 175.510 0.169 0.000 1.016 216 N CA 0.370 53.530 53.050 0.182 0.000 0.866 216 N CB -0.182 38.380 38.487 0.125 0.000 0.980 216 N HN 0.314 nan 8.380 nan 0.000 0.430 217 R N 0.924 121.462 120.500 0.064 0.000 2.585 217 R HA -0.022 4.318 4.340 0.000 0.000 0.275 217 R C -1.609 174.542 176.300 -0.248 0.000 1.018 217 R CA -0.840 55.221 56.100 -0.064 0.000 1.072 217 R CB -0.059 30.234 30.300 -0.012 0.000 0.953 217 R HN 0.263 nan 8.270 nan 0.000 0.419 218 P HA -0.153 nan 4.420 nan 0.000 0.208 218 P C 1.038 178.157 177.300 -0.302 0.000 1.189 218 P CA 1.343 63.985 63.100 -0.764 0.000 0.931 218 P CB 0.179 31.569 31.700 -0.517 0.000 0.783 219 R N -1.406 118.988 120.500 -0.177 0.000 1.921 219 R HA 0.200 4.540 4.340 0.000 0.000 0.190 219 R C 0.730 176.981 176.300 -0.081 0.000 1.595 219 R CA -0.081 55.955 56.100 -0.107 0.000 1.236 219 R CB 0.085 30.327 30.300 -0.097 0.000 1.010 219 R HN -0.145 nan 8.270 nan 0.000 0.482 220 R N 1.473 121.934 120.500 -0.065 0.000 2.357 220 R HA 0.094 4.434 4.340 0.000 0.000 0.330 220 R C -0.311 176.018 176.300 0.050 0.000 1.102 220 R CA 0.178 56.267 56.100 -0.018 0.000 0.974 220 R CB 1.008 31.303 30.300 -0.008 0.000 1.002 220 R HN 0.409 nan 8.270 nan 0.000 0.463 221 A N 4.292 127.165 122.820 0.088 0.000 2.346 221 A HA 0.040 4.360 4.320 0.000 0.000 0.242 221 A C -0.264 177.481 177.584 0.268 0.000 1.323 221 A CA -0.005 52.117 52.037 0.142 0.000 0.940 221 A CB -0.174 18.909 19.000 0.139 0.000 0.943 221 A HN 0.529 nan 8.150 nan 0.000 0.501 222 F N 0.129 120.116 119.950 0.063 0.000 2.508 222 F HA 0.703 5.230 4.527 0.000 0.000 0.325 222 F C 0.081 175.925 175.800 0.074 0.000 1.090 222 F CA -1.339 56.716 58.000 0.091 0.000 0.945 222 F CB 1.301 40.348 39.000 0.079 0.000 1.156 222 F HN 0.164 nan 8.300 nan 0.000 0.463 223 R N 5.520 125.708 120.500 -0.520 0.000 2.522 223 R HA 0.363 4.703 4.340 0.000 0.000 0.273 223 R C -1.446 174.514 176.300 -0.567 0.000 1.133 223 R CA -0.709 55.140 56.100 -0.419 0.000 0.969 223 R CB 1.479 31.692 30.300 -0.145 0.000 1.235 223 R HN 0.836 nan 8.270 nan 0.000 0.433 224 R N 3.519 123.735 120.500 -0.474 0.000 2.410 224 R HA 0.312 4.652 4.340 0.000 0.000 0.288 224 R C -0.100 176.116 176.300 -0.142 0.000 1.051 224 R CA -0.719 55.202 56.100 -0.298 0.000 1.021 224 R CB 0.749 30.941 30.300 -0.180 0.000 1.032 224 R HN 0.297 nan 8.270 nan 0.000 0.481 225 I N 1.986 122.506 120.570 -0.084 0.000 2.322 225 I HA -0.009 4.161 4.170 0.000 0.000 0.292 225 I C 1.198 177.298 176.117 -0.028 0.000 1.060 225 I CA 0.550 61.822 61.300 -0.048 0.000 1.309 225 I CB 1.216 39.195 38.000 -0.034 0.000 1.415 225 I HN 0.608 nan 8.210 nan 0.000 0.492 226 T N 3.895 118.433 114.554 -0.026 0.000 2.652 226 T HA 0.153 4.504 4.350 0.000 0.000 0.345 226 T C 1.505 176.200 174.700 -0.008 0.000 1.051 226 T CA 0.465 62.556 62.100 -0.014 0.000 1.021 226 T CB 0.530 69.389 68.868 -0.014 0.000 1.141 226 T HN 0.750 nan 8.240 nan 0.000 0.518 227 G N 0.107 108.904 108.800 -0.004 0.000 2.395 227 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 227 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 227 G C 1.956 176.853 174.900 -0.005 0.000 1.177 227 G CA 1.027 46.126 45.100 -0.003 0.000 0.794 227 G HN 0.805 nan 8.290 nan 0.000 0.532 228 S N 1.434 117.130 115.700 -0.006 0.000 2.345 228 S HA 0.170 4.640 4.470 0.000 0.000 0.219 228 S C 2.637 177.231 174.600 -0.009 0.000 1.031 228 S CA 1.438 59.633 58.200 -0.007 0.000 0.984 228 S CB -0.648 62.549 63.200 -0.006 0.000 0.874 228 S HN 0.529 nan 8.310 nan 0.000 0.451 229 A N 1.867 124.680 122.820 -0.011 0.000 1.969 229 A HA 0.155 4.475 4.320 0.000 0.000 0.218 229 A C 2.222 179.796 177.584 -0.017 0.000 1.169 229 A CA 1.214 53.242 52.037 -0.014 0.000 0.635 229 A CB -0.893 18.098 19.000 -0.015 0.000 0.810 229 A HN 0.561 nan 8.150 nan 0.000 0.445 230 L N -0.776 120.437 121.223 -0.017 0.000 1.990 230 L HA -0.292 4.048 4.340 0.000 0.000 0.213 230 L C 2.672 179.531 176.870 -0.018 0.000 1.072 230 L CA 2.031 56.860 54.840 -0.018 0.000 0.755 230 L CB -0.376 41.675 42.059 -0.012 0.000 0.889 230 L HN 0.362 nan 8.230 nan 0.000 0.432 231 Q N -0.113 119.678 119.800 -0.014 0.000 2.133 231 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 231 Q C 2.284 178.274 176.000 -0.016 0.000 0.991 231 Q CA 1.961 57.756 55.803 -0.013 0.000 0.867 231 Q CB -0.601 28.131 28.738 -0.010 0.000 0.911 231 Q HN 0.747 nan 8.270 nan 0.000 0.417 232 A N -0.057 122.753 122.820 -0.016 0.000 2.032 232 A HA -0.165 4.155 4.320 0.000 0.000 0.221 232 A C 1.828 179.399 177.584 -0.022 0.000 1.165 232 A CA 1.428 53.455 52.037 -0.017 0.000 0.645 232 A CB -0.207 18.784 19.000 -0.015 0.000 0.807 232 A HN 0.305 nan 8.150 nan 0.000 0.453 233 L N -1.906 119.301 121.223 -0.028 0.000 2.672 233 L HA 0.332 4.672 4.340 0.000 0.000 0.236 233 L C 0.574 177.421 176.870 -0.038 0.000 1.092 233 L CA -0.087 54.730 54.840 -0.038 0.000 0.887 233 L CB -0.404 41.624 42.059 -0.051 0.000 1.168 233 L HN 0.305 nan 8.230 nan 0.000 0.502 234 L N 0.339 121.544 121.223 -0.030 0.000 2.483 234 L HA 0.116 4.456 4.340 0.000 0.000 0.276 234 L C 0.201 177.056 176.870 -0.025 0.000 1.213 234 L CA 0.344 55.167 54.840 -0.027 0.000 0.843 234 L CB 0.780 42.828 42.059 -0.019 0.000 1.107 234 L HN -0.134 nan 8.230 nan 0.000 0.487 235 V N 4.752 124.650 119.914 -0.025 0.000 2.498 235 V HA 0.201 4.321 4.120 0.000 0.000 0.279 235 V C -0.064 176.020 176.094 -0.018 0.000 1.048 235 V CA -0.562 61.724 62.300 -0.024 0.000 0.967 235 V CB 1.190 32.997 31.823 -0.027 0.000 0.988 235 V HN 0.954 nan 8.190 nan 0.000 0.473 236 D N 4.283 124.672 120.400 -0.017 0.000 2.382 236 D HA 0.360 5.000 4.640 0.000 0.000 0.245 236 D C 0.127 176.419 176.300 -0.013 0.000 1.120 236 D CA 0.199 54.191 54.000 -0.014 0.000 0.890 236 D CB 0.944 41.737 40.800 -0.013 0.000 1.201 236 D HN 0.837 nan 8.370 nan 0.000 0.433 237 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481