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 2fhh_1_M 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 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.203 58.200 0.004 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 P HA -0.266 nan 4.420 nan 0.000 0.222 9 P C 1.538 178.849 177.300 0.017 0.000 1.157 9 P CA 1.857 64.961 63.100 0.007 0.000 0.905 9 P CB 0.216 31.922 31.700 0.010 0.000 0.792 10 E N -0.780 119.433 120.200 0.022 0.000 2.031 10 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 10 E C 2.273 178.894 176.600 0.036 0.000 0.994 10 E CA 1.072 57.492 56.400 0.033 0.000 0.800 10 E CB -0.373 29.343 29.700 0.027 0.000 0.752 10 E HN 0.200 nan 8.360 nan 0.000 0.447 11 Q N -0.319 119.496 119.800 0.025 0.000 2.167 11 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 11 Q C 2.012 178.023 176.000 0.018 0.000 0.970 11 Q CA 1.103 56.920 55.803 0.023 0.000 0.855 11 Q CB -0.085 28.662 28.738 0.016 0.000 0.911 11 Q HN 0.346 nan 8.270 nan 0.000 0.438 12 A N 0.796 123.620 122.820 0.007 0.000 1.877 12 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 12 A C 2.006 179.576 177.584 -0.022 0.000 1.186 12 A CA 1.466 53.495 52.037 -0.014 0.000 0.620 12 A CB -0.472 18.513 19.000 -0.024 0.000 0.822 12 A HN 0.368 nan 8.150 nan 0.000 0.443 13 M N -0.967 118.636 119.600 0.006 0.000 2.267 13 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 13 M C 2.141 178.517 176.300 0.127 0.000 1.063 13 M CA 1.340 56.668 55.300 0.046 0.000 1.090 13 M CB -1.110 31.573 32.600 0.139 0.000 1.392 13 M HN 0.448 nan 8.290 nan 0.000 0.422 14 R N 0.006 120.564 120.500 0.096 0.000 2.090 14 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 14 R C 2.017 178.366 176.300 0.081 0.000 1.110 14 R CA 0.930 57.094 56.100 0.107 0.000 0.973 14 R CB 0.124 30.468 30.300 0.072 0.000 0.869 14 R HN 0.466 nan 8.270 nan 0.000 0.440 15 E N -0.046 120.177 120.200 0.037 0.000 2.106 15 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 15 E C 2.005 178.606 176.600 0.001 0.000 0.984 15 E CA 0.683 57.090 56.400 0.012 0.000 0.806 15 E CB 0.079 29.774 29.700 -0.008 0.000 0.750 15 E HN 0.220 nan 8.360 nan 0.000 0.458 16 R N 0.869 121.352 120.500 -0.030 0.000 2.080 16 R HA -0.077 4.263 4.340 -0.000 0.000 0.236 16 R C 2.477 178.838 176.300 0.100 0.000 1.137 16 R CA 1.180 57.229 56.100 -0.085 0.000 0.943 16 R CB -1.108 28.931 30.300 -0.435 0.000 0.846 16 R HN 0.073 nan 8.270 nan 0.000 0.431 17 S N 1.483 117.366 115.700 0.305 0.000 2.359 17 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 17 S C 1.795 176.416 174.600 0.035 0.000 1.039 17 S CA 1.114 59.537 58.200 0.371 0.000 1.042 17 S CB -0.187 63.268 63.200 0.425 0.000 0.915 17 S HN 0.295 nan 8.310 nan 0.000 0.439 18 E N 1.226 121.457 120.200 0.051 0.000 2.021 18 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 18 E C 2.141 178.711 176.600 -0.050 0.000 1.015 18 E CA 1.195 57.595 56.400 0.001 0.000 0.824 18 E CB -0.648 29.062 29.700 0.016 0.000 0.762 18 E HN 0.453 nan 8.360 nan 0.000 0.454 19 L N 0.420 121.618 121.223 -0.043 0.000 1.997 19 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 19 L C 2.390 179.204 176.870 -0.094 0.000 1.074 19 L CA 2.268 57.076 54.840 -0.052 0.000 0.763 19 L CB -0.372 41.666 42.059 -0.036 0.000 0.890 19 L HN 0.131 nan 8.230 nan 0.000 0.434 20 A N -0.303 122.417 122.820 -0.166 0.000 1.858 20 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 20 A C 2.459 179.838 177.584 -0.341 0.000 1.190 20 A CA 1.796 53.660 52.037 -0.289 0.000 0.617 20 A CB -0.795 17.875 19.000 -0.551 0.000 0.827 20 A HN 0.491 nan 8.150 nan 0.000 0.443 21 R N 0.154 120.399 120.500 -0.425 0.000 2.105 21 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 21 R C 2.028 178.278 176.300 -0.083 0.000 1.135 21 R CA 1.899 57.863 56.100 -0.227 0.000 0.967 21 R CB -0.334 29.899 30.300 -0.111 0.000 0.861 21 R HN 0.611 nan 8.270 nan 0.000 0.442 22 K N -1.088 119.270 120.400 -0.070 0.000 2.002 22 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 22 K C 2.115 178.702 176.600 -0.022 0.000 1.048 22 K CA 1.360 57.628 56.287 -0.031 0.000 0.930 22 K CB -0.438 32.046 32.500 -0.025 0.000 0.714 22 K HN 0.300 nan 8.250 nan 0.000 0.438 23 G N 2.227 111.008 108.800 -0.032 0.000 2.469 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 23 G C 1.456 176.363 174.900 0.012 0.000 1.150 23 G CA 0.863 45.957 45.100 -0.011 0.000 0.763 23 G HN 0.085 nan 8.290 nan 0.000 0.561 24 I N 1.903 122.477 120.570 0.008 0.000 2.226 24 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 24 I C 3.251 179.391 176.117 0.038 0.000 1.100 24 I CA 1.238 62.562 61.300 0.041 0.000 1.374 24 I CB -1.590 36.441 38.000 0.052 0.000 1.057 24 I HN 0.267 nan 8.210 nan 0.000 0.413 25 A N 2.150 124.984 122.820 0.023 0.000 1.865 25 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 25 A C 2.460 180.058 177.584 0.024 0.000 1.191 25 A CA 2.083 54.134 52.037 0.023 0.000 0.623 25 A CB -0.797 18.212 19.000 0.016 0.000 0.826 25 A HN 0.555 nan 8.150 nan 0.000 0.444 26 R N -0.165 120.346 120.500 0.020 0.000 2.285 26 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 26 R C 0.912 177.230 176.300 0.030 0.000 1.068 26 R CA 0.779 56.891 56.100 0.020 0.000 1.004 26 R CB -0.585 29.723 30.300 0.013 0.000 0.873 26 R HN 0.398 nan 8.270 nan 0.000 0.467 27 A N 1.825 124.670 122.820 0.043 0.000 2.313 27 A HA 0.285 4.605 4.320 -0.000 0.000 0.261 27 A C -0.268 177.349 177.584 0.055 0.000 1.090 27 A CA -0.635 51.439 52.037 0.062 0.000 0.807 27 A CB 0.499 19.554 19.000 0.093 0.000 1.055 27 A HN 0.297 nan 8.150 nan 0.000 0.492 28 K N 0.189 120.628 120.400 0.064 0.000 2.143 28 K HA 0.347 4.667 4.320 -0.000 0.000 0.239 28 K C -0.185 176.440 176.600 0.042 0.000 1.048 28 K CA -0.044 56.273 56.287 0.049 0.000 0.867 28 K CB 0.212 32.745 32.500 0.054 0.000 1.088 28 K HN 0.525 nan 8.250 nan 0.000 0.510 29 S N 0.249 115.967 115.700 0.030 0.000 2.509 29 S HA 0.452 4.922 4.470 -0.000 0.000 0.297 29 S C -0.787 173.823 174.600 0.017 0.000 1.118 29 S CA -0.866 57.347 58.200 0.021 0.000 1.074 29 S CB 1.485 64.694 63.200 0.016 0.000 1.038 29 S HN 0.290 nan 8.310 nan 0.000 0.498 30 V N 2.884 122.805 119.914 0.011 0.000 2.709 30 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 30 V C -0.836 175.279 176.094 0.034 0.000 1.062 30 V CA -0.636 61.671 62.300 0.012 0.000 0.901 30 V CB 2.025 33.826 31.823 -0.036 0.000 1.003 30 V HN 0.639 nan 8.190 nan 0.000 0.425 31 V N 2.671 122.624 119.914 0.065 0.000 2.709 31 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 31 V C -0.092 176.082 176.094 0.133 0.000 1.062 31 V CA -0.396 61.951 62.300 0.078 0.000 0.901 31 V CB 2.018 33.863 31.823 0.037 0.000 1.003 31 V HN 1.095 nan 8.190 nan 0.000 0.425 32 A N 5.113 128.013 122.820 0.132 0.000 2.386 32 A HA 1.049 5.369 4.320 -0.000 0.000 0.311 32 A C -1.346 176.273 177.584 0.057 0.000 1.068 32 A CA -0.515 51.563 52.037 0.068 0.000 0.743 32 A CB 1.639 20.708 19.000 0.115 0.000 1.258 32 A HN 1.229 nan 8.150 nan 0.000 0.429 33 L N -1.093 120.141 121.223 0.018 0.000 2.518 33 L HA 0.925 5.265 4.340 -0.000 0.000 0.257 33 L C -0.154 176.825 176.870 0.182 0.000 0.980 33 L CA -0.883 54.045 54.840 0.148 0.000 0.837 33 L CB 1.153 43.365 42.059 0.254 0.000 1.410 33 L HN 0.991 nan 8.230 nan 0.000 0.410 34 A N 1.191 124.184 122.820 0.287 0.000 2.363 34 A HA 0.752 5.072 4.320 -0.000 0.000 0.270 34 A C -0.868 176.938 177.584 0.371 0.000 1.121 34 A CA -0.050 52.153 52.037 0.277 0.000 0.800 34 A CB 0.001 19.139 19.000 0.231 0.000 1.052 34 A HN 1.219 nan 8.150 nan 0.000 0.493 35 Y N -1.179 119.156 120.300 0.057 0.000 2.677 35 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 35 Y C 0.956 176.848 175.900 -0.014 0.000 1.154 35 Y CA -0.487 57.613 58.100 0.000 0.000 1.070 35 Y CB 0.865 39.313 38.460 -0.019 0.000 1.294 35 Y HN 0.739 nan 8.280 nan 0.000 0.475 36 A N 1.276 123.972 122.820 -0.205 0.000 1.915 36 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 36 A C 1.970 179.247 177.584 -0.512 0.000 1.198 36 A CA 2.775 54.652 52.037 -0.267 0.000 0.647 36 A CB -1.787 17.163 19.000 -0.083 0.000 0.825 36 A HN 1.335 nan 8.150 nan 0.000 0.456 37 G N -2.820 105.375 108.800 -1.009 0.000 2.650 37 G HA2 0.383 4.343 3.960 -0.000 0.000 0.214 37 G HA3 0.383 4.343 3.960 -0.000 0.000 0.214 37 G C 0.926 175.411 174.900 -0.691 0.000 1.136 37 G CA 1.084 45.748 45.100 -0.728 0.000 0.789 37 G HN 1.549 nan 8.290 nan 0.000 0.536 38 G N -1.478 106.723 108.800 -0.998 0.000 1.884 38 G HA2 0.173 4.133 3.960 -0.000 0.000 0.053 38 G HA3 0.173 4.133 3.960 -0.000 0.000 0.053 38 G C -1.223 173.565 174.900 -0.185 0.000 0.780 38 G CA 0.109 44.977 45.100 -0.386 0.000 1.118 38 G HN 0.685 nan 8.290 nan 0.000 0.344 39 V N 1.188 121.142 119.914 0.067 0.000 2.686 39 V HA 0.720 4.840 4.120 -0.000 0.000 0.306 39 V C -0.935 175.168 176.094 0.015 0.000 1.065 39 V CA -0.549 61.783 62.300 0.053 0.000 0.894 39 V CB 1.707 33.429 31.823 -0.168 0.000 1.004 39 V HN 0.954 nan 8.190 nan 0.000 0.424 40 L N 4.639 125.805 121.223 -0.096 0.000 2.307 40 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 40 L C -1.368 175.313 176.870 -0.314 0.000 1.023 40 L CA 0.203 54.904 54.840 -0.231 0.000 0.810 40 L CB 1.096 42.981 42.059 -0.290 0.000 1.231 40 L HN 0.452 nan 8.230 nan 0.000 0.423 41 F N 5.046 124.996 119.950 0.000 0.000 2.402 41 F HA 0.640 5.167 4.527 -0.000 0.000 0.355 41 F C -0.255 175.538 175.800 -0.012 0.000 1.123 41 F CA -0.659 57.348 58.000 0.012 0.000 1.021 41 F CB 1.888 40.916 39.000 0.046 0.000 1.160 41 F HN 0.142 nan 8.300 nan 0.000 0.451 42 V N 3.076 123.102 119.914 0.187 0.000 2.623 42 V HA 0.884 5.004 4.120 -0.000 0.000 0.304 42 V C -0.728 175.414 176.094 0.080 0.000 1.054 42 V CA -0.777 61.578 62.300 0.091 0.000 0.882 42 V CB 1.656 33.499 31.823 0.033 0.000 1.002 42 V HN 0.873 nan 8.190 nan 0.000 0.424 43 A N 3.789 126.645 122.820 0.059 0.000 2.520 43 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 43 A C -0.507 177.097 177.584 0.034 0.000 1.051 43 A CA -0.765 51.296 52.037 0.040 0.000 0.690 43 A CB 1.373 20.390 19.000 0.029 0.000 1.281 43 A HN 0.935 nan 8.150 nan 0.000 0.402 44 E N 1.534 121.751 120.200 0.028 0.000 2.257 44 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 44 E C -0.652 175.968 176.600 0.033 0.000 1.049 44 E CA -0.386 56.029 56.400 0.025 0.000 0.876 44 E CB 0.627 30.338 29.700 0.019 0.000 1.035 44 E HN 0.408 nan 8.360 nan 0.000 0.419 45 N N 4.766 123.484 118.700 0.030 0.000 2.594 45 N HA 0.165 4.905 4.740 -0.000 0.000 0.280 45 N C -2.222 173.298 175.510 0.017 0.000 1.156 45 N CA -2.163 50.906 53.050 0.032 0.000 0.831 45 N CB 1.666 40.181 38.487 0.047 0.000 1.379 45 N HN 0.207 nan 8.380 nan 0.000 0.536 46 P HA -0.059 nan 4.420 nan 0.000 0.219 46 P C 0.503 177.798 177.300 -0.009 0.000 1.150 46 P CA 0.540 63.639 63.100 -0.001 0.000 0.814 46 P CB 0.210 31.908 31.700 -0.004 0.000 0.787 47 S N 0.290 115.978 115.700 -0.020 0.000 2.563 47 S HA -0.001 4.469 4.470 -0.000 0.000 0.284 47 S C 1.579 176.168 174.600 -0.019 0.000 1.331 47 S CA -0.336 57.841 58.200 -0.038 0.000 1.047 47 S CB 0.476 63.626 63.200 -0.084 0.000 0.859 47 S HN 0.192 nan 8.310 nan 0.000 0.514 48 R N 1.899 122.388 120.500 -0.019 0.000 2.173 48 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 48 R C 1.516 177.819 176.300 0.005 0.000 1.035 48 R CA 1.173 57.272 56.100 -0.002 0.000 1.004 48 R CB -0.307 29.992 30.300 -0.001 0.000 0.917 48 R HN 0.597 nan 8.270 nan 0.000 0.462 49 S N 0.747 116.439 115.700 -0.014 0.000 2.665 49 S HA 0.258 4.728 4.470 -0.000 0.000 0.240 49 S C 0.799 175.393 174.600 -0.009 0.000 1.081 49 S CA -0.555 57.645 58.200 -0.001 0.000 0.887 49 S CB 0.081 63.277 63.200 -0.007 0.000 0.805 49 S HN 0.082 nan 8.310 nan 0.000 0.486 50 L N 3.051 124.206 121.223 -0.112 0.000 2.536 50 L HA 0.283 4.623 4.340 -0.000 0.000 0.282 50 L C -0.221 176.635 176.870 -0.023 0.000 1.174 50 L CA 0.017 54.689 54.840 -0.280 0.000 0.989 50 L CB -0.408 41.246 42.059 -0.675 0.000 1.311 50 L HN 0.286 nan 8.230 nan 0.000 0.455 51 Q N 2.061 121.993 119.800 0.219 0.000 2.235 51 Q HA 0.219 4.559 4.340 -0.000 0.000 0.250 51 Q C 0.373 176.632 176.000 0.431 0.000 0.909 51 Q CA -0.317 55.647 55.803 0.268 0.000 0.910 51 Q CB 1.793 30.662 28.738 0.218 0.000 1.223 51 Q HN 0.378 nan 8.270 nan 0.000 0.432 52 K N 1.222 121.781 120.400 0.264 0.000 2.355 52 K HA 0.281 4.601 4.320 -0.000 0.000 0.198 52 K C -0.229 176.351 176.600 -0.033 0.000 1.039 52 K CA 0.286 56.639 56.287 0.110 0.000 1.075 52 K CB 0.671 33.172 32.500 0.002 0.000 0.870 52 K HN 0.435 nan 8.250 nan 0.000 0.540 53 I N 0.229 120.837 120.570 0.064 0.000 2.498 53 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 53 I C -0.661 175.559 176.117 0.173 0.000 1.032 53 I CA -0.687 60.612 61.300 -0.001 0.000 1.073 53 I CB 2.215 40.185 38.000 -0.050 0.000 1.251 53 I HN -0.167 nan 8.210 nan 0.000 0.426 54 S N 3.830 119.615 115.700 0.142 0.000 2.579 54 S HA 0.368 4.838 4.470 -0.000 0.000 0.272 54 S C -1.124 173.201 174.600 -0.458 0.000 1.141 54 S CA -0.663 57.512 58.200 -0.042 0.000 0.843 54 S CB 1.793 64.994 63.200 0.002 0.000 1.122 54 S HN 0.674 nan 8.310 nan 0.000 0.468 55 E N 1.890 121.455 120.200 -1.058 0.000 2.366 55 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 55 E C 0.009 176.432 176.600 -0.295 0.000 1.051 55 E CA -0.237 55.572 56.400 -0.986 0.000 0.884 55 E CB 0.623 29.728 29.700 -0.993 0.000 1.006 55 E HN 0.635 nan 8.360 nan 0.000 0.417 56 L N 2.670 123.853 121.223 -0.067 0.000 2.670 56 L HA 0.287 4.627 4.340 -0.000 0.000 0.177 56 L C 0.037 177.000 176.870 0.155 0.000 1.181 56 L CA -0.163 54.722 54.840 0.076 0.000 0.856 56 L CB 0.302 42.480 42.059 0.198 0.000 1.205 56 L HN 0.567 nan 8.230 nan 0.000 0.506 57 Y N -0.364 119.973 120.300 0.061 0.000 2.669 57 Y HA 0.169 4.719 4.550 -0.000 0.000 0.335 57 Y C 0.627 176.592 175.900 0.107 0.000 1.116 57 Y CA -0.945 57.199 58.100 0.073 0.000 1.081 57 Y CB 1.095 39.607 38.460 0.088 0.000 1.297 57 Y HN 0.050 nan 8.280 nan 0.000 0.484 58 D N 0.468 120.847 120.400 -0.035 0.000 2.600 58 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 58 D C 0.972 177.399 176.300 0.212 0.000 1.040 58 D CA 2.072 56.128 54.000 0.093 0.000 0.871 58 D CB 0.091 41.005 40.800 0.191 0.000 0.973 58 D HN 0.425 nan 8.370 nan 0.000 0.470 59 R N -0.524 120.138 120.500 0.269 0.000 2.543 59 R HA 0.311 4.651 4.340 -0.000 0.000 0.323 59 R C -0.000 176.433 176.300 0.221 0.000 1.002 59 R CA -0.159 56.065 56.100 0.207 0.000 1.106 59 R CB 0.723 31.076 30.300 0.089 0.000 1.280 59 R HN 0.126 nan 8.270 nan 0.000 0.549 60 V N -0.096 119.981 119.914 0.272 0.000 2.680 60 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 60 V C -0.654 175.638 176.094 0.330 0.000 1.052 60 V CA -0.647 61.826 62.300 0.289 0.000 0.908 60 V CB 1.993 33.975 31.823 0.265 0.000 1.001 60 V HN 0.342 nan 8.190 nan 0.000 0.431 61 G N 4.003 113.046 108.800 0.405 0.000 2.619 61 G HA2 0.687 4.647 3.960 -0.000 0.000 0.296 61 G HA3 0.687 4.647 3.960 -0.000 0.000 0.296 61 G C -2.015 173.101 174.900 0.360 0.000 1.334 61 G CA -0.641 44.727 45.100 0.448 0.000 0.934 61 G HN 0.780 nan 8.290 nan 0.000 0.476 62 F N 1.029 120.956 119.950 -0.039 0.000 2.520 62 F HA 0.789 5.316 4.527 0.000 0.000 0.322 62 F C -0.132 175.416 175.800 -0.419 0.000 1.103 62 F CA -0.591 57.330 58.000 -0.131 0.000 0.926 62 F CB 2.220 41.181 39.000 -0.064 0.000 1.154 62 F HN 0.784 nan 8.300 nan 0.000 0.453 63 A N 4.040 126.238 122.820 -1.037 0.000 2.517 63 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 63 A C -1.870 175.131 177.584 -0.972 0.000 1.050 63 A CA -0.109 51.402 52.037 -0.876 0.000 0.694 63 A CB 1.117 19.723 19.000 -0.657 0.000 1.277 63 A HN 1.600 nan 8.150 nan 0.000 0.400 64 A N 0.557 122.854 122.820 -0.871 0.000 2.549 64 A HA 0.971 5.291 4.320 -0.000 0.000 0.297 64 A C -0.379 176.786 177.584 -0.698 0.000 1.061 64 A CA 0.054 51.608 52.037 -0.804 0.000 0.690 64 A CB 1.324 19.765 19.000 -0.932 0.000 1.287 64 A HN 2.544 nan 8.150 nan 0.000 0.402 65 A N 0.271 122.894 122.820 -0.329 0.000 2.355 65 A HA 1.020 5.340 4.320 -0.000 0.000 0.324 65 A C 0.502 178.176 177.584 0.149 0.000 1.117 65 A CA 0.217 52.203 52.037 -0.085 0.000 0.785 65 A CB 1.176 20.164 19.000 -0.019 0.000 1.254 65 A HN 2.884 nan 8.150 nan 0.000 0.453 66 G N 0.401 109.396 108.800 0.326 0.000 2.280 66 G HA2 0.074 4.034 3.960 -0.000 0.000 0.277 66 G HA3 0.074 4.034 3.960 -0.000 0.000 0.277 66 G C -0.570 174.521 174.900 0.317 0.000 1.288 66 G CA -0.426 44.861 45.100 0.311 0.000 1.075 66 G HN 0.812 nan 8.290 nan 0.000 0.480 67 K N 0.665 121.134 120.400 0.115 0.000 2.382 67 K HA 0.287 4.606 4.320 -0.000 0.000 0.286 67 K C 1.335 177.722 176.600 -0.355 0.000 1.062 67 K CA -0.119 56.133 56.287 -0.058 0.000 1.000 67 K CB -0.021 32.416 32.500 -0.106 0.000 0.954 67 K HN 0.453 nan 8.250 nan 0.000 0.470 68 F N 5.782 125.384 119.950 -0.580 0.000 2.027 68 F HA -0.392 4.135 4.527 -0.000 0.000 0.297 68 F C 2.138 177.388 175.800 -0.916 0.000 1.129 68 F CA 2.519 59.836 58.000 -1.138 0.000 1.195 68 F CB -0.314 38.398 39.000 -0.481 0.000 0.960 68 F HN 0.769 nan 8.300 nan 0.000 0.485 69 N N 0.406 118.829 118.700 -0.463 0.000 2.247 69 N HA -0.264 4.476 4.740 -0.000 0.000 0.189 69 N C 1.455 176.679 175.510 -0.477 0.000 1.009 69 N CA 2.104 54.904 53.050 -0.418 0.000 0.872 69 N CB -0.748 37.638 38.487 -0.168 0.000 0.980 69 N HN 0.616 nan 8.380 nan 0.000 0.436 70 E N -0.094 119.780 120.200 -0.543 0.000 2.033 70 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 70 E C 1.877 178.345 176.600 -0.220 0.000 0.979 70 E CA 1.269 57.333 56.400 -0.560 0.000 0.802 70 E CB -0.294 28.897 29.700 -0.848 0.000 0.763 70 E HN 0.558 nan 8.360 nan 0.000 0.449 71 F N 1.273 121.154 119.950 -0.116 0.000 2.259 71 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 71 F C 1.677 177.423 175.800 -0.090 0.000 1.088 71 F CA 1.081 59.090 58.000 0.015 0.000 1.358 71 F CB -0.859 38.199 39.000 0.097 0.000 1.040 71 F HN -0.092 nan 8.300 nan 0.000 0.505 72 D N 0.529 120.742 120.400 -0.312 0.000 2.178 72 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 72 D C 2.075 178.253 176.300 -0.203 0.000 0.980 72 D CA 1.330 55.119 54.000 -0.350 0.000 0.842 72 D CB -0.393 39.842 40.800 -0.943 0.000 0.948 72 D HN 0.225 nan 8.370 nan 0.000 0.472 73 N N 0.158 118.767 118.700 -0.151 0.000 2.039 73 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 73 N C 2.033 177.570 175.510 0.045 0.000 1.044 73 N CA 1.069 54.105 53.050 -0.024 0.000 0.847 73 N CB -0.419 38.105 38.487 0.061 0.000 1.030 73 N HN 0.291 nan 8.380 nan 0.000 0.422 74 L N 0.840 122.143 121.223 0.134 0.000 2.042 74 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 74 L C 2.795 179.704 176.870 0.065 0.000 1.076 74 L CA 1.118 56.074 54.840 0.194 0.000 0.749 74 L CB -0.518 41.668 42.059 0.212 0.000 0.893 74 L HN 0.272 nan 8.230 nan 0.000 0.432 75 R N 0.603 120.926 120.500 -0.296 0.000 2.112 75 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 75 R C 2.505 178.630 176.300 -0.292 0.000 1.137 75 R CA 1.943 57.579 56.100 -0.773 0.000 0.944 75 R CB -0.160 29.633 30.300 -0.846 0.000 0.857 75 R HN 0.314 nan 8.270 nan 0.000 0.435 76 R N -0.796 119.612 120.500 -0.153 0.000 2.083 76 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 76 R C 2.448 178.741 176.300 -0.011 0.000 1.137 76 R CA 1.390 57.448 56.100 -0.071 0.000 0.951 76 R CB -0.675 29.596 30.300 -0.047 0.000 0.851 76 R HN 0.436 nan 8.270 nan 0.000 0.434 77 G N 0.394 109.212 108.800 0.029 0.000 2.476 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G C 1.519 176.456 174.900 0.063 0.000 1.164 77 G CA 1.011 46.147 45.100 0.061 0.000 0.768 77 G HN 0.471 nan 8.290 nan 0.000 0.560 78 G N 1.211 110.055 108.800 0.074 0.000 2.480 78 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 78 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 78 G C 1.794 176.757 174.900 0.105 0.000 1.200 78 G CA 1.002 46.130 45.100 0.047 0.000 0.782 78 G HN 0.440 nan 8.290 nan 0.000 0.554 79 I N 0.082 120.684 120.570 0.054 0.000 2.194 79 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 79 I C 2.989 179.154 176.117 0.079 0.000 1.093 79 I CA 1.212 62.549 61.300 0.061 0.000 1.355 79 I CB -0.223 37.775 38.000 -0.003 0.000 1.046 79 I HN 0.141 nan 8.210 nan 0.000 0.413 80 Q N 0.422 120.262 119.800 0.066 0.000 2.030 80 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 80 Q C 2.224 178.275 176.000 0.084 0.000 0.986 80 Q CA 2.044 57.884 55.803 0.063 0.000 0.843 80 Q CB -0.502 28.270 28.738 0.057 0.000 0.904 80 Q HN 0.507 nan 8.270 nan 0.000 0.420 81 F N 0.750 120.682 119.950 -0.030 0.000 2.069 81 F HA -0.215 4.312 4.527 0.000 0.000 0.298 81 F C 2.108 177.888 175.800 -0.033 0.000 1.113 81 F CA 1.877 59.849 58.000 -0.046 0.000 1.214 81 F CB -0.596 38.342 39.000 -0.102 0.000 0.978 81 F HN 0.087 nan 8.300 nan 0.000 0.474 82 A N 0.207 123.009 122.820 -0.029 0.000 1.865 82 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 82 A C 2.034 179.531 177.584 -0.145 0.000 1.191 82 A CA 2.100 54.041 52.037 -0.160 0.000 0.623 82 A CB -1.267 17.802 19.000 0.114 0.000 0.826 82 A HN 0.479 nan 8.150 nan 0.000 0.444 83 D N -0.714 119.748 120.400 0.104 0.000 2.149 83 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 83 D C 2.068 178.402 176.300 0.057 0.000 0.990 83 D CA 1.845 55.957 54.000 0.187 0.000 0.839 83 D CB -0.563 40.311 40.800 0.123 0.000 0.948 83 D HN 0.443 nan 8.370 nan 0.000 0.460 84 T N 0.492 115.013 114.554 -0.054 0.000 2.701 84 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 84 T C 1.975 176.604 174.700 -0.119 0.000 1.040 84 T CA 0.650 62.712 62.100 -0.064 0.000 1.147 84 T CB 0.067 68.876 68.868 -0.098 0.000 0.865 84 T HN 0.044 nan 8.240 nan 0.000 0.426 85 R N 0.648 120.960 120.500 -0.313 0.000 2.083 85 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 85 R C 2.753 178.982 176.300 -0.119 0.000 1.137 85 R CA 1.823 57.744 56.100 -0.298 0.000 0.951 85 R CB -1.138 28.772 30.300 -0.651 0.000 0.851 85 R HN 0.499 nan 8.270 nan 0.000 0.434 86 G N -0.524 108.166 108.800 -0.183 0.000 2.469 86 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 86 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 86 G C 1.390 176.329 174.900 0.066 0.000 1.150 86 G CA 0.956 46.018 45.100 -0.063 0.000 0.763 86 G HN 0.472 nan 8.290 nan 0.000 0.561 87 Y N 1.882 122.155 120.300 -0.044 0.000 2.314 87 Y HA 0.230 4.780 4.550 -0.000 0.000 0.293 87 Y C 2.806 178.629 175.900 -0.128 0.000 1.129 87 Y CA 0.819 58.888 58.100 -0.053 0.000 1.201 87 Y CB -0.248 38.185 38.460 -0.046 0.000 0.999 87 Y HN 0.244 nan 8.280 nan 0.000 0.541 88 A N -0.773 121.881 122.820 -0.277 0.000 1.898 88 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 88 A C 1.183 178.355 177.584 -0.688 0.000 1.181 88 A CA 1.812 53.503 52.037 -0.578 0.000 0.620 88 A CB -0.737 17.816 19.000 -0.745 0.000 0.819 88 A HN 0.554 nan 8.150 nan 0.000 0.442 89 Y N -1.877 118.330 120.300 -0.156 0.000 2.901 89 Y HA 0.407 4.957 4.550 0.000 0.000 0.160 89 Y C 0.627 176.461 175.900 -0.110 0.000 0.910 89 Y CA -0.173 57.851 58.100 -0.126 0.000 1.697 89 Y CB 0.226 38.622 38.460 -0.107 0.000 1.198 89 Y HN 0.218 nan 8.280 nan 0.000 0.416 90 D N -0.859 119.616 120.400 0.125 0.000 2.602 90 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 90 D C 0.382 176.716 176.300 0.057 0.000 1.209 90 D CA -0.410 53.624 54.000 0.056 0.000 0.831 90 D CB 1.927 42.747 40.800 0.033 0.000 1.478 90 D HN 0.164 nan 8.370 nan 0.000 0.438 91 R N 0.925 121.490 120.500 0.108 0.000 2.134 91 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 91 R C 1.766 178.144 176.300 0.130 0.000 1.143 91 R CA 1.434 57.665 56.100 0.219 0.000 0.957 91 R CB -0.185 30.285 30.300 0.283 0.000 0.867 91 R HN 0.261 nan 8.270 nan 0.000 0.441 92 R N 0.903 121.436 120.500 0.055 0.000 2.339 92 R HA -0.063 4.277 4.340 -0.000 0.000 0.199 92 R C 0.261 176.582 176.300 0.035 0.000 1.018 92 R CA 0.946 57.051 56.100 0.008 0.000 1.036 92 R CB 0.142 30.370 30.300 -0.121 0.000 0.899 92 R HN 0.251 nan 8.270 nan 0.000 0.473 93 D N -1.290 119.105 120.400 -0.008 0.000 2.349 93 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 93 D C -0.650 175.599 176.300 -0.085 0.000 1.063 93 D CA 0.135 54.103 54.000 -0.052 0.000 0.847 93 D CB 0.712 41.456 40.800 -0.092 0.000 0.933 93 D HN -0.085 nan 8.370 nan 0.000 0.513 94 V N 1.083 120.933 119.914 -0.106 0.000 2.465 94 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 94 V C 1.344 177.433 176.094 -0.007 0.000 1.045 94 V CA 0.043 62.251 62.300 -0.154 0.000 0.938 94 V CB 1.520 33.055 31.823 -0.480 0.000 0.986 94 V HN 0.245 nan 8.190 nan 0.000 0.467 95 T N -0.441 114.124 114.554 0.018 0.000 2.958 95 T HA 0.306 4.656 4.350 -0.000 0.000 0.256 95 T C 1.505 176.239 174.700 0.058 0.000 0.983 95 T CA 0.971 63.098 62.100 0.045 0.000 0.924 95 T CB 0.657 69.537 68.868 0.021 0.000 1.136 95 T HN 1.415 nan 8.240 nan 0.000 0.506 96 G N 2.289 111.121 108.800 0.054 0.000 2.412 96 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.252 96 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.252 96 G C 1.255 176.077 174.900 -0.130 0.000 1.038 96 G CA 0.715 45.850 45.100 0.059 0.000 0.628 96 G HN 0.606 nan 8.290 nan 0.000 0.531 97 R N 0.795 121.174 120.500 -0.202 0.000 2.092 97 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 97 R C 2.519 178.629 176.300 -0.317 0.000 1.119 97 R CA 2.295 58.093 56.100 -0.502 0.000 0.970 97 R CB -0.482 29.671 30.300 -0.247 0.000 0.864 97 R HN 0.669 nan 8.270 nan 0.000 0.440 98 Q N 0.113 119.827 119.800 -0.142 0.000 2.030 98 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 98 Q C 2.250 178.139 176.000 -0.184 0.000 0.986 98 Q CA 1.874 57.627 55.803 -0.085 0.000 0.843 98 Q CB -0.124 28.666 28.738 0.086 0.000 0.904 98 Q HN 0.208 nan 8.270 nan 0.000 0.420 99 L N 0.001 121.143 121.223 -0.135 0.000 2.083 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 99 L C 2.308 179.018 176.870 -0.268 0.000 1.083 99 L CA 1.549 56.233 54.840 -0.261 0.000 0.752 99 L CB -0.684 41.346 42.059 -0.050 0.000 0.899 99 L HN 0.206 nan 8.230 nan 0.000 0.433 100 A N -0.190 122.533 122.820 -0.163 0.000 1.883 100 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 100 A C 2.171 179.682 177.584 -0.122 0.000 1.186 100 A CA 2.027 54.004 52.037 -0.100 0.000 0.624 100 A CB -0.638 18.153 19.000 -0.349 0.000 0.822 100 A HN 0.475 nan 8.150 nan 0.000 0.444 101 N N 0.262 118.837 118.700 -0.208 0.000 2.025 101 N HA -0.144 4.596 4.740 -0.000 0.000 0.194 101 N C 1.800 177.185 175.510 -0.208 0.000 1.044 101 N CA 1.729 54.672 53.050 -0.179 0.000 0.851 101 N CB -0.933 37.449 38.487 -0.176 0.000 1.036 101 N HN 0.226 nan 8.380 nan 0.000 0.422 102 V N 1.114 120.809 119.914 -0.366 0.000 2.278 102 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 102 V C 2.035 177.950 176.094 -0.299 0.000 1.062 102 V CA 1.678 63.687 62.300 -0.486 0.000 1.038 102 V CB -0.791 30.472 31.823 -0.933 0.000 0.646 102 V HN 0.241 nan 8.190 nan 0.000 0.447 103 Y N 0.404 120.612 120.300 -0.153 0.000 2.181 103 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 103 Y C 2.514 178.370 175.900 -0.072 0.000 1.146 103 Y CA 0.950 59.007 58.100 -0.071 0.000 1.164 103 Y CB -1.272 37.188 38.460 0.000 0.000 0.982 103 Y HN 0.203 nan 8.280 nan 0.000 0.515 104 A N -0.562 122.299 122.820 0.067 0.000 1.933 104 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 104 A C 2.155 179.721 177.584 -0.030 0.000 1.175 104 A CA 1.807 53.844 52.037 -0.001 0.000 0.628 104 A CB -0.608 18.372 19.000 -0.033 0.000 0.814 104 A HN 0.356 nan 8.150 nan 0.000 0.444 105 Q N -0.381 119.386 119.800 -0.054 0.000 2.016 105 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 105 Q C 2.214 178.187 176.000 -0.045 0.000 0.978 105 Q CA 2.404 58.170 55.803 -0.062 0.000 0.833 105 Q CB -0.989 27.691 28.738 -0.096 0.000 0.895 105 Q HN 0.631 nan 8.270 nan 0.000 0.427 106 T N 0.902 115.430 114.554 -0.043 0.000 2.643 106 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 106 T C 1.841 176.510 174.700 -0.052 0.000 1.045 106 T CA 1.410 63.485 62.100 -0.041 0.000 1.155 106 T CB -0.466 68.398 68.868 -0.007 0.000 0.863 106 T HN 0.198 nan 8.240 nan 0.000 0.420 107 L N 0.728 121.939 121.223 -0.021 0.000 2.127 107 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 107 L C 2.941 179.822 176.870 0.019 0.000 1.089 107 L CA 1.283 56.111 54.840 -0.021 0.000 0.757 107 L CB -0.984 41.088 42.059 0.021 0.000 0.899 107 L HN 0.398 nan 8.230 nan 0.000 0.434 108 G N -0.756 108.044 108.800 -0.001 0.000 2.433 108 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 108 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 108 G C 1.544 176.488 174.900 0.073 0.000 1.186 108 G CA 1.299 46.410 45.100 0.017 0.000 0.779 108 G HN 0.289 nan 8.290 nan 0.000 0.543 109 T N 1.486 116.056 114.554 0.026 0.000 2.652 109 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 109 T C 2.388 177.106 174.700 0.030 0.000 1.039 109 T CA 1.223 63.336 62.100 0.021 0.000 1.153 109 T CB -0.245 68.616 68.868 -0.012 0.000 0.863 109 T HN 0.237 nan 8.240 nan 0.000 0.428 110 I N 0.370 120.936 120.570 -0.008 0.000 2.151 110 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 110 I C 2.098 178.267 176.117 0.087 0.000 1.080 110 I CA 1.536 62.819 61.300 -0.028 0.000 1.339 110 I CB -0.422 37.450 38.000 -0.213 0.000 1.039 110 I HN 0.148 nan 8.210 nan 0.000 0.409 111 F N 1.061 121.015 119.950 0.007 0.000 2.449 111 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 111 F C 2.030 177.856 175.800 0.044 0.000 1.092 111 F CA 1.598 59.634 58.000 0.060 0.000 1.446 111 F CB -0.154 38.893 39.000 0.078 0.000 1.084 111 F HN 0.006 nan 8.300 nan 0.000 0.567 112 T N -1.716 112.882 114.554 0.073 0.000 3.151 112 T HA 0.019 4.369 4.350 -0.000 0.000 0.239 112 T C 1.457 176.144 174.700 -0.022 0.000 0.979 112 T CA 0.592 62.698 62.100 0.009 0.000 1.194 112 T CB -0.025 68.884 68.868 0.070 0.000 0.982 112 T HN 0.024 nan 8.240 nan 0.000 0.428 113 E N 1.193 121.394 120.200 0.001 0.000 2.051 113 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 113 E C 0.755 177.351 176.600 -0.006 0.000 0.979 113 E CA 0.641 57.039 56.400 -0.004 0.000 0.803 113 E CB 0.070 29.771 29.700 0.001 0.000 0.761 113 E HN 0.293 nan 8.360 nan 0.000 0.451 114 Q N 0.057 119.858 119.800 0.001 0.000 2.395 114 Q HA 0.070 4.410 4.340 -0.000 0.000 0.271 114 Q C 0.937 176.939 176.000 0.004 0.000 1.026 114 Q CA 0.442 56.257 55.803 0.020 0.000 0.900 114 Q CB 1.270 30.042 28.738 0.056 0.000 1.266 114 Q HN 0.305 nan 8.270 nan 0.000 0.430 115 A N 3.813 126.639 122.820 0.012 0.000 1.849 115 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 115 A C 0.989 178.566 177.584 -0.011 0.000 1.202 115 A CA 1.533 53.568 52.037 -0.004 0.000 0.629 115 A CB 0.003 19.005 19.000 0.004 0.000 0.834 115 A HN 0.556 nan 8.150 nan 0.000 0.447 116 K N 0.768 121.180 120.400 0.021 0.000 2.206 116 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 116 K C -3.059 173.596 176.600 0.092 0.000 0.967 116 K CA -2.366 53.936 56.287 0.026 0.000 0.844 116 K CB 1.523 34.036 32.500 0.022 0.000 1.099 116 K HN 0.127 nan 8.250 nan 0.000 0.441 117 P HA 0.055 nan 4.420 nan 0.000 0.274 117 P C -0.645 176.848 177.300 0.320 0.000 1.231 117 P CA -0.263 62.963 63.100 0.210 0.000 0.790 117 P CB 0.291 32.121 31.700 0.216 0.000 0.951 118 Y N 0.605 120.993 120.300 0.147 0.000 2.526 118 Y HA 0.008 4.558 4.550 -0.000 0.000 0.330 118 Y C 1.384 177.360 175.900 0.127 0.000 1.156 118 Y CA 0.213 58.385 58.100 0.121 0.000 1.419 118 Y CB -0.101 38.437 38.460 0.131 0.000 1.250 118 Y HN 0.381 nan 8.280 nan 0.000 0.540 119 E N 3.381 123.667 120.200 0.144 0.000 2.028 119 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 119 E C -0.902 175.785 176.600 0.145 0.000 1.171 119 E CA -0.328 56.128 56.400 0.093 0.000 1.186 119 E CB 0.047 29.759 29.700 0.020 0.000 1.256 119 E HN 0.399 nan 8.360 nan 0.000 0.474 120 V N -1.575 118.475 119.914 0.227 0.000 3.159 120 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 120 V C -0.730 175.485 176.094 0.201 0.000 1.190 120 V CA -1.083 61.364 62.300 0.245 0.000 1.037 120 V CB 2.444 34.457 31.823 0.317 0.000 1.060 120 V HN 0.289 nan 8.190 nan 0.000 0.437 121 E N 0.974 121.241 120.200 0.111 0.000 2.304 121 E HA 0.670 5.020 4.350 -0.000 0.000 0.277 121 E C -2.159 174.390 176.600 -0.084 0.000 0.898 121 E CA -0.657 55.770 56.400 0.044 0.000 0.764 121 E CB 2.256 31.992 29.700 0.059 0.000 1.216 121 E HN 0.692 nan 8.360 nan 0.000 0.419 122 L N 2.394 123.543 121.223 -0.123 0.000 2.322 122 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 122 L C -0.867 175.878 176.870 -0.208 0.000 1.012 122 L CA -0.741 53.929 54.840 -0.284 0.000 0.815 122 L CB 1.853 43.713 42.059 -0.330 0.000 1.295 122 L HN 0.678 nan 8.230 nan 0.000 0.438 123 C N 2.375 121.494 119.300 -0.302 0.000 2.432 123 C HA 0.803 5.263 4.460 -0.000 0.000 0.334 123 C C -0.944 174.038 174.990 -0.014 0.000 1.155 123 C CA -0.526 58.443 59.018 -0.083 0.000 1.335 123 C CB 0.433 28.173 27.740 0.000 0.000 1.964 123 C HN 0.488 nan 8.230 nan 0.000 0.444 124 V N 5.602 125.624 119.914 0.180 0.000 2.398 124 V HA 0.841 4.961 4.120 -0.000 0.000 0.286 124 V C 0.512 176.834 176.094 0.381 0.000 1.026 124 V CA -0.091 62.392 62.300 0.305 0.000 0.868 124 V CB 1.321 33.343 31.823 0.331 0.000 0.982 124 V HN 1.155 nan 8.190 nan 0.000 0.443 125 A N 3.890 126.956 122.820 0.409 0.000 2.356 125 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 125 A C -0.620 177.143 177.584 0.299 0.000 1.075 125 A CA -0.577 51.662 52.037 0.337 0.000 0.746 125 A CB 1.469 20.658 19.000 0.316 0.000 1.221 125 A HN 0.794 nan 8.150 nan 0.000 0.443 126 E N 1.024 121.355 120.200 0.219 0.000 2.256 126 E HA 0.623 4.973 4.350 -0.000 0.000 0.267 126 E C -1.933 174.715 176.600 0.082 0.000 0.892 126 E CA -0.585 55.912 56.400 0.162 0.000 0.775 126 E CB 2.315 32.109 29.700 0.156 0.000 1.207 126 E HN 0.546 nan 8.360 nan 0.000 0.420 127 V N 3.010 122.953 119.914 0.048 0.000 2.612 127 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 127 V C -0.511 175.552 176.094 -0.051 0.000 1.059 127 V CA -0.193 62.108 62.300 0.001 0.000 0.886 127 V CB 1.265 33.098 31.823 0.017 0.000 1.007 127 V HN 0.948 nan 8.190 nan 0.000 0.426 128 A N 4.995 127.769 122.820 -0.076 0.000 2.627 128 A HA -0.042 4.278 4.320 -0.000 0.000 0.227 128 A C 0.250 177.783 177.584 -0.084 0.000 1.068 128 A CA 0.943 52.915 52.037 -0.108 0.000 0.825 128 A CB -0.521 18.454 19.000 -0.041 0.000 0.938 128 A HN 1.100 nan 8.150 nan 0.000 0.488 129 H N 0.014 119.134 119.070 0.085 0.000 2.801 129 H HA 0.171 4.727 4.556 0.000 0.000 0.377 129 H C 1.028 176.433 175.328 0.128 0.000 1.304 129 H CA 0.872 56.992 56.048 0.119 0.000 1.451 129 H CB 0.081 29.912 29.762 0.116 0.000 1.474 129 H HN 0.749 nan 8.280 nan 0.000 0.620 130 Y N 1.314 121.724 120.300 0.183 0.000 1.857 130 Y HA -0.347 4.203 4.550 0.000 0.000 0.218 130 Y C 2.468 178.411 175.900 0.072 0.000 1.057 130 Y CA 2.321 60.481 58.100 0.100 0.000 1.006 130 Y CB -1.011 37.499 38.460 0.083 0.000 0.886 130 Y HN 0.740 nan 8.280 nan 0.000 0.527 131 G N -0.037 108.709 108.800 -0.090 0.000 2.446 131 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 131 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 131 G C 0.601 175.439 174.900 -0.103 0.000 1.168 131 G CA 0.609 45.590 45.100 -0.198 0.000 0.771 131 G HN 0.609 nan 8.290 nan 0.000 0.551 132 E N 1.046 121.250 120.200 0.006 0.000 2.565 132 E HA 0.089 4.439 4.350 -0.000 0.000 0.268 132 E C -0.598 175.992 176.600 -0.017 0.000 1.000 132 E CA 0.659 57.073 56.400 0.023 0.000 0.964 132 E CB 0.224 29.983 29.700 0.098 0.000 0.955 132 E HN 0.243 nan 8.360 nan 0.000 0.459 133 T N 2.375 116.919 114.554 -0.018 0.000 2.847 133 T HA 0.590 4.940 4.350 -0.000 0.000 0.291 133 T C -0.679 174.010 174.700 -0.019 0.000 0.998 133 T CA -1.040 61.042 62.100 -0.031 0.000 0.967 133 T CB 1.513 70.356 68.868 -0.042 0.000 0.954 133 T HN 0.402 nan 8.240 nan 0.000 0.441 134 K N 1.015 121.401 120.400 -0.024 0.000 2.527 134 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 134 K C -0.769 175.815 176.600 -0.027 0.000 0.937 134 K CA -0.834 55.442 56.287 -0.018 0.000 0.826 134 K CB 1.871 34.364 32.500 -0.011 0.000 1.359 134 K HN 0.369 nan 8.250 nan 0.000 0.434 135 R N 3.714 124.201 120.500 -0.022 0.000 2.399 135 R HA 0.139 4.479 4.340 -0.000 0.000 0.324 135 R C -2.086 174.194 176.300 -0.033 0.000 1.030 135 R CA -1.288 54.798 56.100 -0.024 0.000 0.984 135 R CB 0.006 30.293 30.300 -0.022 0.000 0.961 135 R HN 0.496 nan 8.270 nan 0.000 0.433 136 P HA -0.076 nan 4.420 nan 0.000 0.263 136 P C -0.587 176.680 177.300 -0.055 0.000 1.168 136 P CA 0.521 63.602 63.100 -0.033 0.000 0.759 136 P CB 0.540 32.221 31.700 -0.032 0.000 0.782 137 E N 1.789 121.961 120.200 -0.048 0.000 2.199 137 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 137 E C -0.991 175.514 176.600 -0.158 0.000 0.899 137 E CA -0.684 55.635 56.400 -0.135 0.000 0.772 137 E CB 0.834 30.500 29.700 -0.056 0.000 1.155 137 E HN 0.332 nan 8.360 nan 0.000 0.408 138 L N 4.046 125.057 121.223 -0.353 0.000 2.381 138 L HA 0.501 4.841 4.340 -0.000 0.000 0.274 138 L C -1.313 175.281 176.870 -0.460 0.000 0.988 138 L CA -0.929 53.763 54.840 -0.246 0.000 0.824 138 L CB 1.113 43.078 42.059 -0.158 0.000 1.263 138 L HN 0.569 nan 8.230 nan 0.000 0.410 139 Y N 1.613 121.924 120.300 0.018 0.000 2.409 139 Y HA 0.562 5.112 4.550 0.000 0.000 0.343 139 Y C -0.099 175.802 175.900 0.003 0.000 0.973 139 Y CA -0.660 57.444 58.100 0.007 0.000 1.064 139 Y CB 2.226 40.705 38.460 0.033 0.000 1.207 139 Y HN 0.449 nan 8.280 nan 0.000 0.452 140 R N 3.406 123.976 120.500 0.117 0.000 2.393 140 R HA 0.659 4.999 4.340 -0.000 0.000 0.315 140 R C -1.875 174.449 176.300 0.040 0.000 0.952 140 R CA -0.750 55.380 56.100 0.049 0.000 0.842 140 R CB 0.656 30.959 30.300 0.005 0.000 1.163 140 R HN 0.670 nan 8.270 nan 0.000 0.450 141 I N 3.571 124.152 120.570 0.018 0.000 2.362 141 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 141 I C 0.714 176.810 176.117 -0.035 0.000 0.994 141 I CA -0.449 60.849 61.300 -0.002 0.000 1.158 141 I CB 1.851 39.872 38.000 0.036 0.000 1.315 141 I HN 0.592 nan 8.210 nan 0.000 0.451 142 T N 1.503 116.003 114.554 -0.090 0.000 2.824 142 T HA 0.266 4.616 4.350 -0.000 0.000 0.277 142 T C 1.258 175.868 174.700 -0.150 0.000 0.975 142 T CA -0.259 61.759 62.100 -0.137 0.000 0.966 142 T CB 0.488 69.172 68.868 -0.307 0.000 1.054 142 T HN 0.610 nan 8.240 nan 0.000 0.533 143 Y N 0.440 120.729 120.300 -0.017 0.000 2.256 143 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 143 Y C 1.835 177.691 175.900 -0.073 0.000 1.155 143 Y CA 1.368 59.486 58.100 0.030 0.000 1.203 143 Y CB -0.931 37.590 38.460 0.103 0.000 0.980 143 Y HN 0.690 nan 8.280 nan 0.000 0.530 144 D N -0.589 119.300 120.400 -0.852 0.000 2.340 144 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 144 D C 1.646 177.623 176.300 -0.538 0.000 1.039 144 D CA 0.744 54.113 54.000 -1.052 0.000 0.866 144 D CB 0.076 39.963 40.800 -1.521 0.000 0.913 144 D HN 0.612 nan 8.370 nan 0.000 0.523 145 G N 0.303 108.915 108.800 -0.314 0.000 2.175 145 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 145 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 145 G C 0.281 175.082 174.900 -0.165 0.000 0.982 145 G CA 0.142 45.141 45.100 -0.168 0.000 0.641 145 G HN 0.394 nan 8.290 nan 0.000 0.527 146 S N 0.319 115.879 115.700 -0.234 0.000 2.576 146 S HA 0.621 5.091 4.470 -0.000 0.000 0.276 146 S C 0.099 174.633 174.600 -0.110 0.000 1.339 146 S CA 0.110 58.206 58.200 -0.175 0.000 1.039 146 S CB 1.581 64.650 63.200 -0.218 0.000 0.902 146 S HN 0.632 nan 8.310 nan 0.000 0.516 147 I N 1.887 122.418 120.570 -0.065 0.000 2.571 147 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 147 I C -0.889 175.234 176.117 0.009 0.000 1.115 147 I CA -0.491 60.803 61.300 -0.011 0.000 1.045 147 I CB 1.162 39.162 38.000 0.001 0.000 1.238 147 I HN 0.734 nan 8.210 nan 0.000 0.424 148 A N 5.830 128.668 122.820 0.030 0.000 2.515 148 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 148 A C -1.593 176.000 177.584 0.015 0.000 1.094 148 A CA -0.585 51.459 52.037 0.012 0.000 0.718 148 A CB 1.605 20.583 19.000 -0.037 0.000 1.307 148 A HN 0.655 nan 8.150 nan 0.000 0.408 149 D N 1.334 121.693 120.400 -0.069 0.000 2.454 149 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 149 D C -0.627 175.501 176.300 -0.287 0.000 1.129 149 D CA -0.301 53.546 54.000 -0.254 0.000 0.877 149 D CB 0.932 41.456 40.800 -0.460 0.000 1.082 149 D HN 0.309 nan 8.370 nan 0.000 0.537 150 E N 2.310 122.335 120.200 -0.291 0.000 2.373 150 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 150 E C -1.355 174.983 176.600 -0.437 0.000 1.032 150 E CA -1.288 54.893 56.400 -0.364 0.000 0.889 150 E CB 1.173 30.640 29.700 -0.388 0.000 0.984 150 E HN 0.298 nan 8.360 nan 0.000 0.425 151 P HA 0.007 nan 4.420 nan 0.000 0.230 151 P C 0.030 176.900 177.300 -0.716 0.000 1.168 151 P CA 1.252 63.957 63.100 -0.658 0.000 0.793 151 P CB 0.430 31.623 31.700 -0.845 0.000 0.851 152 H N -1.691 117.097 119.070 -0.470 0.000 2.381 152 H HA 0.294 4.850 4.556 -0.000 0.000 0.252 152 H C 0.216 175.253 175.328 -0.485 0.000 0.920 152 H CA -0.140 55.565 56.048 -0.571 0.000 1.100 152 H CB 0.390 29.596 29.762 -0.928 0.000 1.435 152 H HN 0.055 nan 8.280 nan 0.000 0.454 153 F N -0.896 118.895 119.950 -0.266 0.000 2.654 153 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 153 F C -1.797 173.931 175.800 -0.119 0.000 1.108 153 F CA -1.524 56.367 58.000 -0.181 0.000 0.957 153 F CB 1.150 40.026 39.000 -0.207 0.000 1.309 153 F HN -0.284 nan 8.300 nan 0.000 0.446 154 V N 2.649 122.692 119.914 0.215 0.000 2.638 154 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 154 V C -0.938 175.253 176.094 0.162 0.000 1.052 154 V CA -0.752 61.638 62.300 0.150 0.000 0.885 154 V CB 2.009 33.861 31.823 0.048 0.000 0.999 154 V HN 0.819 nan 8.190 nan 0.000 0.424 155 V N 6.448 126.449 119.914 0.145 0.000 2.628 155 V HA 0.738 4.858 4.120 -0.000 0.000 0.306 155 V C -0.214 175.913 176.094 0.055 0.000 1.045 155 V CA -0.501 61.849 62.300 0.084 0.000 0.905 155 V CB 1.750 33.613 31.823 0.068 0.000 0.997 155 V HN 0.956 nan 8.190 nan 0.000 0.436 156 M N 2.116 121.736 119.600 0.034 0.000 2.490 156 M HA 0.816 5.296 4.480 -0.000 0.000 0.286 156 M C -0.337 175.975 176.300 0.020 0.000 1.185 156 M CA -0.377 54.938 55.300 0.024 0.000 0.912 156 M CB 2.200 34.801 32.600 0.003 0.000 1.744 156 M HN 1.252 nan 8.290 nan 0.000 0.494 157 G N 0.709 109.529 108.800 0.033 0.000 3.039 157 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 157 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 157 G C 0.118 175.038 174.900 0.034 0.000 1.066 157 G CA -0.030 45.092 45.100 0.037 0.000 0.774 157 G HN 2.664 nan 8.290 nan 0.000 0.591 158 G N 0.664 109.485 108.800 0.035 0.000 2.569 158 G HA2 0.199 4.159 3.960 -0.000 0.000 0.259 158 G HA3 0.199 4.159 3.960 -0.000 0.000 0.259 158 G C 0.386 175.302 174.900 0.026 0.000 1.263 158 G CA 0.657 45.774 45.100 0.028 0.000 0.928 158 G HN 2.227 nan 8.290 nan 0.000 0.572 159 T N 0.973 115.538 114.554 0.020 0.000 2.727 159 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 159 T C 1.779 176.489 174.700 0.016 0.000 0.915 159 T CA 0.819 62.930 62.100 0.018 0.000 1.066 159 T CB 1.066 69.942 68.868 0.013 0.000 0.891 159 T HN 1.261 nan 8.240 nan 0.000 0.516 160 T N 0.755 115.322 114.554 0.022 0.000 2.976 160 T HA -0.011 4.339 4.350 -0.000 0.000 0.257 160 T C 1.588 176.296 174.700 0.014 0.000 1.051 160 T CA 0.206 62.319 62.100 0.021 0.000 1.141 160 T CB -0.124 68.765 68.868 0.035 0.000 0.881 160 T HN 0.386 nan 8.240 nan 0.000 0.461 161 E N 2.807 123.017 120.200 0.017 0.000 2.068 161 E HA -0.104 4.246 4.350 -0.000 0.000 0.207 161 E C -0.245 176.354 176.600 -0.001 0.000 1.032 161 E CA 2.182 58.590 56.400 0.013 0.000 0.839 161 E CB -1.608 28.101 29.700 0.015 0.000 0.758 161 E HN 0.493 nan 8.360 nan 0.000 0.457 162 P HA -0.108 nan 4.420 nan 0.000 0.217 162 P C 1.403 178.684 177.300 -0.030 0.000 1.150 162 P CA 1.333 64.424 63.100 -0.014 0.000 0.832 162 P CB 0.006 31.701 31.700 -0.009 0.000 0.787 163 I N -0.075 120.477 120.570 -0.031 0.000 2.286 163 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 163 I C 2.640 178.699 176.117 -0.097 0.000 1.104 163 I CA 1.353 62.622 61.300 -0.051 0.000 1.397 163 I CB -0.857 37.124 38.000 -0.032 0.000 1.072 163 I HN -0.112 nan 8.210 nan 0.000 0.417 164 A N 0.675 123.450 122.820 -0.074 0.000 1.929 164 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 164 A C 2.173 179.679 177.584 -0.131 0.000 1.176 164 A CA 1.791 53.763 52.037 -0.108 0.000 0.628 164 A CB -0.960 18.055 19.000 0.026 0.000 0.816 164 A HN 0.538 nan 8.150 nan 0.000 0.444 165 N N 0.373 119.036 118.700 -0.061 0.000 2.084 165 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 165 N C 1.980 177.445 175.510 -0.075 0.000 1.030 165 N CA 1.377 54.402 53.050 -0.042 0.000 0.849 165 N CB -0.241 38.236 38.487 -0.017 0.000 1.012 165 N HN 0.346 nan 8.380 nan 0.000 0.423 166 A N 1.524 124.292 122.820 -0.087 0.000 1.948 166 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 166 A C 2.309 179.815 177.584 -0.129 0.000 1.177 166 A CA 1.110 53.095 52.037 -0.087 0.000 0.636 166 A CB -0.718 18.235 19.000 -0.077 0.000 0.815 166 A HN 0.383 nan 8.150 nan 0.000 0.449 167 L N -0.978 120.096 121.223 -0.249 0.000 2.109 167 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 167 L C 2.311 178.995 176.870 -0.309 0.000 1.086 167 L CA 1.200 55.798 54.840 -0.403 0.000 0.760 167 L CB -0.360 41.154 42.059 -0.907 0.000 0.910 167 L HN 0.321 nan 8.230 nan 0.000 0.437 168 K N 0.001 120.271 120.400 -0.217 0.000 2.442 168 K HA -0.198 4.122 4.320 -0.000 0.000 0.199 168 K C 1.381 178.023 176.600 0.070 0.000 1.044 168 K CA 1.126 57.442 56.287 0.049 0.000 0.941 168 K CB 0.095 32.662 32.500 0.111 0.000 0.759 168 K HN 0.388 nan 8.250 nan 0.000 0.472 169 E N -0.898 119.312 120.200 0.016 0.000 2.357 169 E HA -0.041 4.309 4.350 -0.000 0.000 0.202 169 E C 1.775 178.390 176.600 0.026 0.000 0.855 169 E CA 0.623 57.039 56.400 0.027 0.000 1.048 169 E CB 0.179 29.883 29.700 0.006 0.000 1.037 169 E HN 0.159 nan 8.360 nan 0.000 0.499 170 S N 0.235 115.934 115.700 -0.002 0.000 2.474 170 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 170 S C 0.724 175.336 174.600 0.020 0.000 0.997 170 S CA 0.035 58.230 58.200 -0.009 0.000 0.949 170 S CB -0.509 62.670 63.200 -0.034 0.000 0.766 170 S HN 0.301 nan 8.310 nan 0.000 0.517 171 Y N 3.404 123.665 120.300 -0.065 0.000 2.754 171 Y HA 0.387 4.937 4.550 -0.000 0.000 0.349 171 Y C 0.357 176.246 175.900 -0.018 0.000 1.179 171 Y CA -0.902 57.184 58.100 -0.022 0.000 1.538 171 Y CB -0.474 38.027 38.460 0.067 0.000 1.200 171 Y HN 0.311 nan 8.280 nan 0.000 0.522 172 A N 7.051 129.607 122.820 -0.439 0.000 2.343 172 A HA 0.164 4.484 4.320 -0.000 0.000 0.305 172 A C 1.471 178.602 177.584 -0.756 0.000 1.308 172 A CA -0.417 51.359 52.037 -0.434 0.000 0.949 172 A CB 0.007 18.870 19.000 -0.227 0.000 1.148 172 A HN 0.929 nan 8.150 nan 0.000 0.545 173 E N 2.219 122.010 120.200 -0.681 0.000 2.113 173 E HA -0.246 4.104 4.350 -0.000 0.000 0.210 173 E C 0.143 176.549 176.600 -0.324 0.000 1.040 173 E CA 1.779 57.846 56.400 -0.555 0.000 0.847 173 E CB 0.136 29.708 29.700 -0.213 0.000 0.755 173 E HN 0.734 nan 8.360 nan 0.000 0.459 174 N N -0.364 118.212 118.700 -0.207 0.000 2.699 174 N HA 0.252 4.992 4.740 -0.000 0.000 0.317 174 N C -1.011 174.454 175.510 -0.075 0.000 1.661 174 N CA 0.332 53.318 53.050 -0.108 0.000 0.979 174 N CB 0.600 39.043 38.487 -0.072 0.000 1.329 174 N HN 0.204 nan 8.380 nan 0.000 0.497 175 A N -0.106 122.664 122.820 -0.084 0.000 2.433 175 A HA 0.330 4.650 4.320 -0.000 0.000 0.250 175 A C 0.811 178.443 177.584 0.080 0.000 1.113 175 A CA -0.105 51.915 52.037 -0.029 0.000 0.794 175 A CB -0.027 18.940 19.000 -0.056 0.000 1.067 175 A HN 0.409 nan 8.150 nan 0.000 0.510 176 S N -1.097 114.637 115.700 0.057 0.000 2.672 176 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 176 S C 1.115 175.756 174.600 0.068 0.000 1.207 176 S CA -0.113 58.146 58.200 0.097 0.000 1.002 176 S CB 0.709 63.928 63.200 0.031 0.000 0.998 176 S HN 1.258 nan 8.310 nan 0.000 0.542 177 L N 3.184 124.451 121.223 0.074 0.000 2.013 177 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 177 L C 2.636 179.397 176.870 -0.181 0.000 1.073 177 L CA 2.903 57.629 54.840 -0.190 0.000 0.753 177 L CB -1.570 40.471 42.059 -0.029 0.000 0.890 177 L HN 0.973 nan 8.230 nan 0.000 0.432 178 T N -1.939 112.567 114.554 -0.080 0.000 2.951 178 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 178 T C 1.643 176.302 174.700 -0.068 0.000 1.073 178 T CA 1.349 63.407 62.100 -0.069 0.000 1.134 178 T CB -0.336 68.509 68.868 -0.037 0.000 0.884 178 T HN 0.483 nan 8.240 nan 0.000 0.479 179 D N 0.658 121.022 120.400 -0.060 0.000 2.120 179 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 179 D C 2.390 178.647 176.300 -0.073 0.000 0.972 179 D CA 1.200 55.167 54.000 -0.055 0.000 0.837 179 D CB -0.207 40.569 40.800 -0.041 0.000 0.989 179 D HN 0.515 nan 8.370 nan 0.000 0.469 180 A N 1.181 123.941 122.820 -0.099 0.000 1.933 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 180 A C 2.152 179.666 177.584 -0.117 0.000 1.175 180 A CA 0.866 52.838 52.037 -0.108 0.000 0.628 180 A CB -0.597 18.308 19.000 -0.159 0.000 0.814 180 A HN 0.207 nan 8.150 nan 0.000 0.444 181 L N -0.028 121.106 121.223 -0.148 0.000 2.046 181 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 181 L C 2.408 179.235 176.870 -0.072 0.000 1.077 181 L CA 2.478 57.249 54.840 -0.114 0.000 0.747 181 L CB -0.724 41.263 42.059 -0.120 0.000 0.896 181 L HN 0.490 nan 8.230 nan 0.000 0.432 182 R N -0.529 119.932 120.500 -0.065 0.000 2.080 182 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 182 R C 2.200 178.474 176.300 -0.044 0.000 1.137 182 R CA 2.051 58.122 56.100 -0.048 0.000 0.943 182 R CB -0.361 29.913 30.300 -0.044 0.000 0.846 182 R HN 0.333 nan 8.270 nan 0.000 0.431 183 I N 1.231 121.773 120.570 -0.047 0.000 2.145 183 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 183 I C 2.437 178.529 176.117 -0.040 0.000 1.075 183 I CA 1.785 63.061 61.300 -0.041 0.000 1.332 183 I CB -1.662 36.317 38.000 -0.034 0.000 1.033 183 I HN 0.421 nan 8.210 nan 0.000 0.410 184 A N 0.586 123.383 122.820 -0.040 0.000 1.825 184 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 184 A C 2.474 180.038 177.584 -0.035 0.000 1.206 184 A CA 2.159 54.174 52.037 -0.037 0.000 0.609 184 A CB -1.188 17.792 19.000 -0.033 0.000 0.851 184 A HN 0.216 nan 8.150 nan 0.000 0.445 185 V N 0.271 120.166 119.914 -0.032 0.000 2.370 185 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 185 V C 2.980 179.059 176.094 -0.025 0.000 1.068 185 V CA 2.196 64.482 62.300 -0.025 0.000 1.061 185 V CB -1.538 30.271 31.823 -0.024 0.000 0.656 185 V HN 0.650 nan 8.190 nan 0.000 0.455 186 A N 0.143 122.945 122.820 -0.030 0.000 1.855 186 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 186 A C 2.460 180.023 177.584 -0.035 0.000 1.191 186 A CA 2.011 54.030 52.037 -0.030 0.000 0.613 186 A CB -0.940 18.041 19.000 -0.031 0.000 0.829 186 A HN 0.605 nan 8.150 nan 0.000 0.442 187 A N -0.772 122.020 122.820 -0.046 0.000 2.024 187 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 187 A C 2.192 179.747 177.584 -0.049 0.000 1.164 187 A CA 1.558 53.559 52.037 -0.060 0.000 0.643 187 A CB -0.529 18.415 19.000 -0.093 0.000 0.806 187 A HN 0.511 nan 8.150 nan 0.000 0.451 188 L N -1.145 120.056 121.223 -0.036 0.000 2.072 188 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 188 L C 2.724 179.583 176.870 -0.017 0.000 1.079 188 L CA 0.980 55.806 54.840 -0.023 0.000 0.752 188 L CB -0.232 41.819 42.059 -0.014 0.000 0.906 188 L HN 0.321 nan 8.230 nan 0.000 0.436 189 R N -0.493 119.997 120.500 -0.017 0.000 2.200 189 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 189 R C 2.228 178.519 176.300 -0.014 0.000 1.127 189 R CA 0.951 57.043 56.100 -0.013 0.000 0.989 189 R CB -0.452 29.840 30.300 -0.014 0.000 0.869 189 R HN 0.415 nan 8.270 nan 0.000 0.459 190 A N 0.978 123.786 122.820 -0.020 0.000 1.948 190 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 190 A C 1.645 179.221 177.584 -0.014 0.000 1.177 190 A CA 1.656 53.681 52.037 -0.020 0.000 0.636 190 A CB -0.505 18.477 19.000 -0.029 0.000 0.815 190 A HN 0.392 nan 8.150 nan 0.000 0.449 191 G N -0.620 108.172 108.800 -0.013 0.000 3.515 191 G HA2 0.481 4.441 3.960 -0.000 0.000 0.288 191 G HA3 0.481 4.441 3.960 -0.000 0.000 0.288 191 G C -0.294 174.605 174.900 -0.003 0.000 1.012 191 G CA 0.657 45.753 45.100 -0.006 0.000 1.689 191 G HN 0.417 nan 8.290 nan 0.000 0.572 204 G N 0.794 109.592 108.800 -0.002 0.000 2.273 204 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.280 204 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.280 204 G C 0.029 174.926 174.900 -0.004 0.000 1.047 204 G CA 0.307 45.405 45.100 -0.003 0.000 0.869 204 G HN 0.629 nan 8.290 nan 0.000 0.502 205 V N -0.205 119.708 119.914 -0.002 0.000 3.441 205 V HA 0.596 4.716 4.120 -0.000 0.000 0.300 205 V C 1.903 177.996 176.094 -0.001 0.000 1.062 205 V CA 0.284 62.583 62.300 -0.003 0.000 1.064 205 V CB 1.321 33.143 31.823 -0.002 0.000 1.197 205 V HN 1.064 nan 8.190 nan 0.000 0.451 206 A N 0.947 123.766 122.820 -0.002 0.000 2.207 206 A HA 0.048 4.368 4.320 -0.000 0.000 0.205 206 A C 1.221 178.807 177.584 0.004 0.000 1.310 206 A CA 1.073 53.110 52.037 0.000 0.000 0.926 206 A CB -0.590 18.410 19.000 -0.001 0.000 0.778 206 A HN 0.616 nan 8.150 nan 0.000 0.497 207 S N 0.154 115.856 115.700 0.004 0.000 2.217 207 S HA 0.550 5.020 4.470 -0.000 0.000 0.168 207 S C -0.453 174.152 174.600 0.009 0.000 1.526 207 S CA -0.596 57.608 58.200 0.006 0.000 1.150 207 S CB -1.022 62.181 63.200 0.003 0.000 1.158 207 S HN 0.553 nan 8.310 nan 0.000 0.473 208 L N -0.297 120.934 121.223 0.013 0.000 2.786 208 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 208 L C -0.717 176.170 176.870 0.028 0.000 1.099 208 L CA -0.932 53.920 54.840 0.019 0.000 0.995 208 L CB 0.461 42.530 42.059 0.017 0.000 1.580 208 L HN 0.208 nan 8.230 nan 0.000 0.373 209 E N -0.061 120.162 120.200 0.037 0.000 2.176 209 E HA 0.756 5.106 4.350 -0.000 0.000 0.267 209 E C -1.871 174.763 176.600 0.056 0.000 0.893 209 E CA -0.608 55.823 56.400 0.052 0.000 0.761 209 E CB 2.094 31.834 29.700 0.067 0.000 1.133 209 E HN 0.508 nan 8.360 nan 0.000 0.409 210 V N 2.590 122.535 119.914 0.051 0.000 2.686 210 V HA 0.831 4.951 4.120 -0.000 0.000 0.306 210 V C -0.767 175.345 176.094 0.030 0.000 1.065 210 V CA -0.472 61.854 62.300 0.043 0.000 0.894 210 V CB 1.581 33.409 31.823 0.009 0.000 1.004 210 V HN 0.806 nan 8.190 nan 0.000 0.424 211 A N 3.848 126.693 122.820 0.042 0.000 2.606 211 A HA 0.987 5.307 4.320 -0.000 0.000 0.293 211 A C -1.157 176.398 177.584 -0.048 0.000 1.082 211 A CA -0.438 51.549 52.037 -0.083 0.000 0.685 211 A CB 2.234 21.117 19.000 -0.195 0.000 1.284 211 A HN 1.673 nan 8.150 nan 0.000 0.408 212 V N -1.508 118.288 119.914 -0.197 0.000 2.962 212 V HA 0.798 4.918 4.120 -0.000 0.000 0.313 212 V C -1.134 174.919 176.094 -0.067 0.000 1.099 212 V CA -0.904 61.353 62.300 -0.071 0.000 0.971 212 V CB 1.660 33.485 31.823 0.003 0.000 1.028 212 V HN 0.706 nan 8.190 nan 0.000 0.430 213 L N 2.893 124.161 121.223 0.075 0.000 2.352 213 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 213 L C 0.084 177.021 176.870 0.112 0.000 1.109 213 L CA 0.307 55.236 54.840 0.149 0.000 0.952 213 L CB -0.196 41.980 42.059 0.196 0.000 1.314 213 L HN 0.892 nan 8.230 nan 0.000 0.427 214 D N 2.124 122.587 120.400 0.105 0.000 2.383 214 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 214 D C 1.313 177.662 176.300 0.082 0.000 1.263 214 D CA 0.250 54.305 54.000 0.091 0.000 0.936 214 D CB 1.121 41.977 40.800 0.094 0.000 1.053 214 D HN 0.535 nan 8.370 nan 0.000 0.507 215 A N 4.183 127.020 122.820 0.028 0.000 2.131 215 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 215 A C 1.982 179.606 177.584 0.067 0.000 1.158 215 A CA 1.139 53.194 52.037 0.030 0.000 0.665 215 A CB -0.409 18.565 19.000 -0.044 0.000 0.795 215 A HN 0.589 nan 8.150 nan 0.000 0.460 216 N N -0.259 118.483 118.700 0.071 0.000 2.446 216 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 216 N C 0.628 176.300 175.510 0.269 0.000 1.054 216 N CA 0.142 53.261 53.050 0.114 0.000 0.905 216 N CB -0.144 38.386 38.487 0.071 0.000 0.973 216 N HN 0.241 nan 8.380 nan 0.000 0.448 217 R N 0.902 121.530 120.500 0.214 0.000 2.679 217 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 217 R C -1.535 174.892 176.300 0.213 0.000 1.044 217 R CA -1.077 55.134 56.100 0.185 0.000 1.105 217 R CB -0.010 30.372 30.300 0.137 0.000 0.989 217 R HN 0.191 nan 8.270 nan 0.000 0.447 218 P HA -0.090 nan 4.420 nan 0.000 0.212 218 P C 0.970 178.232 177.300 -0.064 0.000 1.180 218 P CA 1.306 64.224 63.100 -0.304 0.000 0.906 218 P CB 0.265 31.774 31.700 -0.318 0.000 0.782 219 R N -1.601 118.895 120.500 -0.007 0.000 2.006 219 R HA 0.218 4.558 4.340 -0.000 0.000 0.181 219 R C 0.583 176.938 176.300 0.092 0.000 1.617 219 R CA -0.088 56.041 56.100 0.047 0.000 1.276 219 R CB 0.326 30.631 30.300 0.008 0.000 1.107 219 R HN -0.129 nan 8.270 nan 0.000 0.474 220 R N 1.583 122.124 120.500 0.069 0.000 2.309 220 R HA 0.144 4.484 4.340 -0.000 0.000 0.331 220 R C -0.195 176.200 176.300 0.159 0.000 1.116 220 R CA 0.135 56.294 56.100 0.098 0.000 0.970 220 R CB 1.142 31.483 30.300 0.069 0.000 1.024 220 R HN 0.367 nan 8.270 nan 0.000 0.472 221 A N 3.940 126.878 122.820 0.197 0.000 2.281 221 A HA 0.019 4.339 4.320 -0.000 0.000 0.231 221 A C -0.036 177.712 177.584 0.274 0.000 1.317 221 A CA 0.071 52.234 52.037 0.210 0.000 0.959 221 A CB -0.288 18.830 19.000 0.196 0.000 0.900 221 A HN 0.570 nan 8.150 nan 0.000 0.497 222 F N -0.269 119.754 119.950 0.120 0.000 2.492 222 F HA 0.708 5.235 4.527 -0.000 0.000 0.327 222 F C 0.272 176.142 175.800 0.117 0.000 1.079 222 F CA -0.960 57.123 58.000 0.139 0.000 0.967 222 F CB 1.218 40.299 39.000 0.135 0.000 1.169 222 F HN 0.090 nan 8.300 nan 0.000 0.472 223 R N 4.672 124.958 120.500 -0.357 0.000 2.560 223 R HA 0.303 4.643 4.340 -0.000 0.000 0.267 223 R C -1.402 174.704 176.300 -0.324 0.000 1.150 223 R CA -0.764 55.230 56.100 -0.176 0.000 0.997 223 R CB 1.592 31.859 30.300 -0.056 0.000 1.250 223 R HN 0.783 nan 8.270 nan 0.000 0.433 224 R N 3.626 124.053 120.500 -0.121 0.000 2.357 224 R HA 0.323 4.663 4.340 -0.000 0.000 0.296 224 R C -0.093 176.190 176.300 -0.028 0.000 1.052 224 R CA -0.512 55.553 56.100 -0.059 0.000 0.988 224 R CB 0.803 31.145 30.300 0.071 0.000 1.025 224 R HN 0.325 nan 8.270 nan 0.000 0.469 225 I N 1.904 122.458 120.570 -0.027 0.000 2.297 225 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 225 I C 1.307 177.427 176.117 0.005 0.000 1.033 225 I CA 0.244 61.536 61.300 -0.013 0.000 1.253 225 I CB 1.446 39.431 38.000 -0.025 0.000 1.396 225 I HN 0.625 nan 8.210 nan 0.000 0.476 226 T N 3.805 118.366 114.554 0.011 0.000 3.141 226 T HA 0.140 4.490 4.350 -0.000 0.000 0.391 226 T C 1.452 176.159 174.700 0.012 0.000 1.170 226 T CA 0.602 62.712 62.100 0.017 0.000 1.054 226 T CB 0.360 69.240 68.868 0.020 0.000 1.487 226 T HN 0.716 nan 8.240 nan 0.000 0.530 227 G N 0.048 108.856 108.800 0.012 0.000 2.473 227 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 227 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 227 G C 1.983 176.886 174.900 0.005 0.000 1.211 227 G CA 0.989 46.094 45.100 0.008 0.000 0.813 227 G HN 0.781 nan 8.290 nan 0.000 0.541 228 S N 1.708 117.412 115.700 0.005 0.000 2.348 228 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 228 S C 2.644 177.245 174.600 0.002 0.000 1.033 228 S CA 1.590 59.792 58.200 0.004 0.000 1.010 228 S CB -0.758 62.445 63.200 0.005 0.000 0.891 228 S HN 0.590 nan 8.310 nan 0.000 0.442 229 A N 1.822 124.644 122.820 0.003 0.000 1.972 229 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 229 A C 2.224 179.805 177.584 -0.005 0.000 1.169 229 A CA 1.401 53.439 52.037 0.000 0.000 0.635 229 A CB -0.834 18.168 19.000 0.003 0.000 0.810 229 A HN 0.558 nan 8.150 nan 0.000 0.446 230 L N -0.994 120.226 121.223 -0.006 0.000 2.017 230 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 230 L C 2.597 179.459 176.870 -0.013 0.000 1.073 230 L CA 1.762 56.596 54.840 -0.012 0.000 0.745 230 L CB -0.400 41.654 42.059 -0.008 0.000 0.894 230 L HN 0.346 nan 8.230 nan 0.000 0.432 231 Q N 0.204 119.999 119.800 -0.008 0.000 2.133 231 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 231 Q C 2.159 178.153 176.000 -0.011 0.000 0.991 231 Q CA 1.826 57.624 55.803 -0.009 0.000 0.867 231 Q CB -0.525 28.210 28.738 -0.005 0.000 0.911 231 Q HN 0.725 nan 8.270 nan 0.000 0.417 232 A N -0.452 122.363 122.820 -0.010 0.000 2.259 232 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 232 A C 1.495 179.070 177.584 -0.015 0.000 1.178 232 A CA 0.880 52.911 52.037 -0.010 0.000 0.734 232 A CB -0.039 18.957 19.000 -0.006 0.000 0.774 232 A HN 0.242 nan 8.150 nan 0.000 0.481 233 L N -2.465 118.745 121.223 -0.020 0.000 2.902 233 L HA 0.357 4.697 4.340 -0.000 0.000 0.254 233 L C 0.386 177.236 176.870 -0.032 0.000 1.115 233 L CA 0.058 54.880 54.840 -0.030 0.000 0.947 233 L CB -0.274 41.762 42.059 -0.040 0.000 1.369 233 L HN 0.279 nan 8.230 nan 0.000 0.538 234 L N 0.136 121.344 121.223 -0.026 0.000 2.483 234 L HA 0.133 4.473 4.340 -0.000 0.000 0.276 234 L C 0.217 177.073 176.870 -0.024 0.000 1.213 234 L CA 0.430 55.255 54.840 -0.025 0.000 0.843 234 L CB 0.834 42.882 42.059 -0.019 0.000 1.107 234 L HN -0.142 nan 8.230 nan 0.000 0.487 235 V N 4.165 124.064 119.914 -0.025 0.000 2.546 235 V HA 0.169 4.289 4.120 -0.000 0.000 0.284 235 V C -0.158 175.925 176.094 -0.018 0.000 1.050 235 V CA -0.625 61.661 62.300 -0.023 0.000 0.981 235 V CB 1.338 33.145 31.823 -0.026 0.000 0.990 235 V HN 0.914 nan 8.190 nan 0.000 0.474 236 D N 4.392 124.783 120.400 -0.016 0.000 2.417 236 D HA 0.282 4.922 4.640 -0.000 0.000 0.250 236 D C 0.239 176.531 176.300 -0.014 0.000 1.166 236 D CA 0.254 54.245 54.000 -0.013 0.000 0.881 236 D CB 0.813 41.605 40.800 -0.012 0.000 1.164 236 D HN 0.809 nan 8.370 nan 0.000 0.467 237 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481