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 2nxe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGXXXXX XAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.453 176.300 0.254 0.000 1.140 1 M CA 0.000 55.483 55.300 0.304 0.000 0.988 1 M CB 0.000 32.804 32.600 0.341 0.000 1.302 2 W N 0.916 122.405 121.300 0.314 0.000 2.689 2 W HA 0.774 5.433 4.660 -0.001 0.000 0.340 2 W C -0.859 175.900 176.519 0.400 0.000 1.060 2 W CA -0.623 56.926 57.345 0.340 0.000 1.218 2 W CB 1.842 31.506 29.460 0.340 0.000 1.410 2 W HN 0.561 nan 8.180 nan 0.000 0.528 3 V N 3.749 123.898 119.914 0.392 0.000 2.513 3 V HA 0.465 4.590 4.120 0.009 0.000 0.299 3 V C -1.764 174.325 176.094 -0.007 0.000 1.035 3 V CA -0.956 61.342 62.300 -0.004 0.000 0.889 3 V CB 1.318 32.815 31.823 -0.543 0.000 0.988 3 V HN 0.402 nan 8.190 nan 0.000 0.440 4 Y N 6.832 126.897 120.300 -0.393 0.000 2.369 4 Y HA 0.599 5.153 4.550 0.008 0.000 0.337 4 Y C 0.345 175.935 175.900 -0.518 0.000 0.961 4 Y CA -0.796 56.836 58.100 -0.780 0.000 1.186 4 Y CB 0.920 38.742 38.460 -1.063 0.000 1.139 4 Y HN 0.616 nan 8.280 nan 0.000 0.494 5 R N 6.693 126.737 120.500 -0.760 0.000 2.221 5 R HA 0.542 4.888 4.340 0.009 0.000 0.327 5 R C -1.368 174.606 176.300 -0.542 0.000 1.033 5 R CA -0.513 55.226 56.100 -0.602 0.000 0.887 5 R CB 0.885 30.823 30.300 -0.602 0.000 1.057 5 R HN 0.643 nan 8.270 nan 0.000 0.455 6 L N 3.453 124.504 121.223 -0.286 0.000 2.362 6 L HA 0.387 4.733 4.340 0.009 0.000 0.275 6 L C -0.142 176.702 176.870 -0.043 0.000 0.998 6 L CA -1.109 53.602 54.840 -0.216 0.000 0.820 6 L CB 1.766 43.718 42.059 -0.178 0.000 1.270 6 L HN 0.305 nan 8.230 nan 0.000 0.415 7 K N 2.641 123.028 120.400 -0.021 0.000 2.412 7 K HA 0.593 4.919 4.320 0.009 0.000 0.281 7 K C 0.341 176.975 176.600 0.058 0.000 1.027 7 K CA 0.118 56.448 56.287 0.071 0.000 0.989 7 K CB 0.949 33.497 32.500 0.080 0.000 0.935 7 K HN 0.870 nan 8.250 nan 0.000 0.475 8 G N 0.977 109.836 108.800 0.098 0.000 2.347 8 G HA2 -0.075 3.890 3.960 0.009 0.000 0.477 8 G HA3 -0.075 3.890 3.960 0.009 0.000 0.477 8 G C -0.593 174.326 174.900 0.032 0.000 1.349 8 G CA -0.551 44.581 45.100 0.053 0.000 1.000 8 G HN 0.608 nan 8.290 nan 0.000 0.605 9 T N -1.116 113.428 114.554 -0.017 0.000 2.881 9 T HA 0.616 4.971 4.350 0.009 0.000 0.278 9 T C 1.865 176.536 174.700 -0.048 0.000 0.982 9 T CA -0.176 61.904 62.100 -0.034 0.000 0.989 9 T CB 1.416 70.238 68.868 -0.076 0.000 1.058 9 T HN 0.708 nan 8.240 nan 0.000 0.529 10 L N 0.030 121.222 121.223 -0.051 0.000 2.127 10 L HA -0.080 4.266 4.340 0.009 0.000 0.211 10 L C 3.003 179.838 176.870 -0.059 0.000 1.089 10 L CA 1.703 56.511 54.840 -0.053 0.000 0.757 10 L CB -0.553 41.473 42.059 -0.055 0.000 0.899 10 L HN 0.890 nan 8.230 nan 0.000 0.434 11 E N 0.277 120.434 120.200 -0.071 0.000 2.051 11 E HA -0.243 4.113 4.350 0.009 0.000 0.192 11 E C 2.245 178.794 176.600 -0.085 0.000 0.991 11 E CA 1.199 57.553 56.400 -0.077 0.000 0.799 11 E CB -0.032 29.613 29.700 -0.092 0.000 0.748 11 E HN 0.453 nan 8.360 nan 0.000 0.449 12 A N 0.710 123.466 122.820 -0.106 0.000 1.972 12 A HA -0.088 4.237 4.320 0.009 0.000 0.219 12 A C 2.000 179.540 177.584 -0.074 0.000 1.169 12 A CA 0.934 52.910 52.037 -0.101 0.000 0.635 12 A CB -0.348 18.582 19.000 -0.116 0.000 0.810 12 A HN 0.319 nan 8.150 nan 0.000 0.446 13 L N -0.726 120.453 121.223 -0.073 0.000 2.611 13 L HA 0.037 4.383 4.340 0.009 0.000 0.229 13 L C 1.609 178.426 176.870 -0.089 0.000 1.137 13 L CA 0.377 55.165 54.840 -0.087 0.000 0.901 13 L CB -0.229 41.774 42.059 -0.093 0.000 1.098 13 L HN 0.359 nan 8.230 nan 0.000 0.456 14 D N 1.376 121.739 120.400 -0.061 0.000 2.116 14 D HA -0.180 4.465 4.640 0.009 0.000 0.193 14 D C -0.567 175.711 176.300 -0.036 0.000 0.998 14 D CA 1.584 55.561 54.000 -0.039 0.000 0.836 14 D CB -0.381 40.403 40.800 -0.028 0.000 0.951 14 D HN 0.141 nan 8.370 nan 0.000 0.449 15 P HA -0.091 nan 4.420 nan 0.000 0.217 15 P C 1.508 178.781 177.300 -0.044 0.000 1.148 15 P CA 1.187 64.273 63.100 -0.023 0.000 0.828 15 P CB -0.269 31.423 31.700 -0.013 0.000 0.783 16 I N -5.925 114.567 120.570 -0.131 0.000 3.941 16 I HA 0.072 4.248 4.170 0.009 0.000 0.321 16 I C 1.731 177.672 176.117 -0.292 0.000 1.284 16 I CA 0.225 61.353 61.300 -0.286 0.000 1.226 16 I CB -0.598 37.009 38.000 -0.655 0.000 1.045 16 I HN -0.213 nan 8.210 nan 0.000 0.420 17 L N 1.535 122.650 121.223 -0.180 0.000 1.990 17 L HA -0.092 4.254 4.340 0.009 0.000 0.213 17 L C -0.049 176.760 176.870 -0.102 0.000 1.072 17 L CA 1.876 56.604 54.840 -0.188 0.000 0.755 17 L CB -2.361 39.677 42.059 -0.035 0.000 0.889 17 L HN 0.244 nan 8.230 nan 0.000 0.432 18 P HA -0.165 nan 4.420 nan 0.000 0.216 18 P C 1.568 178.968 177.300 0.167 0.000 1.150 18 P CA 1.859 65.097 63.100 0.229 0.000 0.843 18 P CB -0.243 31.546 31.700 0.148 0.000 0.787 19 G N -0.499 108.360 108.800 0.098 0.000 2.422 19 G HA2 -0.206 3.760 3.960 0.009 0.000 0.218 19 G HA3 -0.206 3.760 3.960 0.009 0.000 0.218 19 G C 1.478 176.484 174.900 0.176 0.000 1.146 19 G CA 0.456 45.663 45.100 0.178 0.000 0.769 19 G HN 0.234 nan 8.290 nan 0.000 0.547 20 L N -0.757 120.464 121.223 -0.004 0.000 2.056 20 L HA 0.021 4.367 4.340 0.009 0.000 0.207 20 L C 2.728 179.558 176.870 -0.066 0.000 1.078 20 L CA 0.906 55.730 54.840 -0.025 0.000 0.749 20 L CB -0.497 41.390 42.059 -0.287 0.000 0.901 20 L HN 0.192 nan 8.230 nan 0.000 0.433 21 F N 0.334 120.323 119.950 0.064 0.000 2.102 21 F HA -0.229 4.304 4.527 0.009 0.000 0.298 21 F C 2.352 178.190 175.800 0.063 0.000 1.105 21 F CA 0.930 58.945 58.000 0.025 0.000 1.239 21 F CB -0.474 38.533 39.000 0.011 0.000 0.991 21 F HN 0.105 nan 8.300 nan 0.000 0.474 22 D N 0.066 120.621 120.400 0.258 0.000 2.190 22 D HA -0.148 4.498 4.640 0.009 0.000 0.200 22 D C 2.325 178.731 176.300 0.177 0.000 0.992 22 D CA 1.404 55.514 54.000 0.183 0.000 0.854 22 D CB -0.806 40.086 40.800 0.153 0.000 0.936 22 D HN 0.353 nan 8.370 nan 0.000 0.462 23 G N -1.106 107.829 108.800 0.226 0.000 2.920 23 G HA2 0.265 4.231 3.960 0.009 0.000 0.208 23 G HA3 0.265 4.231 3.960 0.009 0.000 0.208 23 G C 1.103 176.229 174.900 0.375 0.000 1.159 23 G CA 0.478 45.746 45.100 0.279 0.000 0.784 23 G HN 0.472 nan 8.290 nan 0.000 0.535 24 G N -1.364 107.598 108.800 0.270 0.000 2.138 24 G HA2 0.190 4.156 3.960 0.009 0.000 0.193 24 G HA3 0.190 4.156 3.960 0.009 0.000 0.193 24 G C 0.383 175.256 174.900 -0.045 0.000 0.998 24 G CA 0.018 45.232 45.100 0.190 0.000 0.668 24 G HN 1.228 nan 8.290 nan 0.000 0.516 25 A N 0.197 122.790 122.820 -0.378 0.000 2.520 25 A HA 0.629 4.955 4.320 0.009 0.000 0.245 25 A C 1.426 178.930 177.584 -0.133 0.000 1.072 25 A CA 0.446 51.983 52.037 -0.832 0.000 0.761 25 A CB 0.272 18.802 19.000 -0.783 0.000 1.004 25 A HN 0.313 nan 8.150 nan 0.000 0.499 26 R N 1.643 122.110 120.500 -0.055 0.000 2.265 26 R HA 0.148 4.494 4.340 0.009 0.000 0.194 26 R C 0.736 177.133 176.300 0.161 0.000 0.931 26 R CA 0.948 57.103 56.100 0.092 0.000 1.032 26 R CB 0.598 30.957 30.300 0.098 0.000 0.980 26 R HN 0.850 nan 8.270 nan 0.000 0.497 27 G N 0.033 108.972 108.800 0.232 0.000 2.698 27 G HA2 0.589 4.555 3.960 0.009 0.000 0.293 27 G HA3 0.589 4.555 3.960 0.009 0.000 0.293 27 G C -1.579 173.595 174.900 0.457 0.000 1.437 27 G CA -0.537 44.761 45.100 0.331 0.000 0.852 27 G HN -0.045 nan 8.290 nan 0.000 0.499 28 L N 0.294 121.781 121.223 0.441 0.000 2.409 28 L HA 0.685 5.030 4.340 0.009 0.000 0.262 28 L C -1.395 175.747 176.870 0.454 0.000 0.992 28 L CA -0.877 54.197 54.840 0.390 0.000 0.817 28 L CB 3.079 45.257 42.059 0.198 0.000 1.350 28 L HN 0.585 nan 8.230 nan 0.000 0.411 29 W N 2.783 124.238 121.300 0.259 0.000 3.097 29 W HA 0.296 4.962 4.660 0.010 0.000 0.335 29 W C -0.951 175.568 176.519 0.000 0.000 1.114 29 W CA -0.445 56.974 57.345 0.122 0.000 1.231 29 W CB 2.285 31.834 29.460 0.148 0.000 1.388 29 W HN 0.552 nan 8.180 nan 0.000 0.485 30 E N 5.193 125.339 120.200 -0.090 0.000 2.194 30 E HA 0.317 4.672 4.350 0.009 0.000 0.284 30 E C 0.052 176.653 176.600 0.001 0.000 1.035 30 E CA 0.071 56.443 56.400 -0.048 0.000 0.836 30 E CB 0.906 30.534 29.700 -0.121 0.000 1.070 30 E HN 0.380 nan 8.360 nan 0.000 0.401 31 R N 2.920 123.355 120.500 -0.107 0.000 3.112 31 R HA 0.274 4.619 4.340 0.009 0.000 0.227 31 R C -0.413 175.761 176.300 -0.211 0.000 1.519 31 R CA -0.894 55.038 56.100 -0.280 0.000 1.051 31 R CB 0.481 30.367 30.300 -0.691 0.000 1.652 31 R HN 0.525 nan 8.270 nan 0.000 0.517 32 E N 0.495 120.506 120.200 -0.315 0.000 2.003 32 E HA 0.166 4.521 4.350 0.009 0.000 0.279 32 E C 0.121 176.627 176.600 -0.156 0.000 1.132 32 E CA 0.481 56.643 56.400 -0.397 0.000 0.888 32 E CB 0.097 29.445 29.700 -0.588 0.000 1.056 32 E HN 0.799 nan 8.360 nan 0.000 0.399 33 G N 4.017 112.846 108.800 0.049 0.000 2.176 33 G HA2 -0.276 3.689 3.960 0.009 0.000 0.253 33 G HA3 -0.276 3.689 3.960 0.009 0.000 0.253 33 G C 0.087 175.118 174.900 0.219 0.000 0.979 33 G CA 0.321 45.542 45.100 0.202 0.000 0.641 33 G HN 0.561 nan 8.290 nan 0.000 0.530 34 E N -1.437 118.847 120.200 0.140 0.000 2.413 34 E HA 0.593 4.948 4.350 0.009 0.000 0.277 34 E C -1.077 175.605 176.600 0.136 0.000 0.958 34 E CA -0.875 55.629 56.400 0.174 0.000 0.779 34 E CB 2.941 32.824 29.700 0.304 0.000 1.278 34 E HN 0.148 nan 8.360 nan 0.000 0.456 35 V N 1.748 121.760 119.914 0.163 0.000 2.495 35 V HA 0.375 4.501 4.120 0.009 0.000 0.298 35 V C -1.232 175.053 176.094 0.318 0.000 1.031 35 V CA -0.679 61.720 62.300 0.165 0.000 0.871 35 V CB 0.959 32.815 31.823 0.055 0.000 0.988 35 V HN 0.572 nan 8.190 nan 0.000 0.432 36 W N 3.203 124.476 121.300 -0.046 0.000 2.376 36 W HA 0.763 5.430 4.660 0.012 0.000 0.312 36 W C 0.144 176.535 176.519 -0.213 0.000 1.060 36 W CA -1.124 56.101 57.345 -0.200 0.000 1.221 36 W CB 1.501 30.811 29.460 -0.250 0.000 1.281 36 W HN 0.617 nan 8.180 nan 0.000 0.456 37 A N 4.343 127.134 122.820 -0.048 0.000 2.304 37 A HA 0.817 5.142 4.320 0.009 0.000 0.323 37 A C -1.496 176.075 177.584 -0.023 0.000 1.195 37 A CA -0.524 51.529 52.037 0.027 0.000 0.826 37 A CB 0.288 19.382 19.000 0.158 0.000 1.184 37 A HN 0.397 nan 8.150 nan 0.000 0.496 38 F N 1.700 121.745 119.950 0.158 0.000 2.415 38 F HA 0.660 5.192 4.527 0.008 0.000 0.348 38 F C -0.466 175.391 175.800 0.094 0.000 1.119 38 F CA -0.107 58.042 58.000 0.249 0.000 1.069 38 F CB 1.407 40.534 39.000 0.212 0.000 1.124 38 F HN 0.450 nan 8.300 nan 0.000 0.472 39 F N 3.487 123.721 119.950 0.473 0.000 2.576 39 F HA 0.415 4.948 4.527 0.010 0.000 0.313 39 F C -1.680 174.335 175.800 0.358 0.000 1.078 39 F CA -2.127 56.102 58.000 0.381 0.000 0.921 39 F CB 1.747 40.995 39.000 0.413 0.000 1.232 39 F HN 0.199 nan 8.300 nan 0.000 0.459 40 P HA 0.043 nan 4.420 nan 0.000 0.221 40 P C -0.317 177.177 177.300 0.324 0.000 1.150 40 P CA 1.001 64.296 63.100 0.326 0.000 0.800 40 P CB 0.530 32.355 31.700 0.209 0.000 0.787 41 A N -1.278 121.651 122.820 0.182 0.000 2.606 41 A HA 0.645 4.971 4.320 0.009 0.000 0.293 41 A C -3.077 174.111 177.584 -0.659 0.000 1.082 41 A CA -1.721 50.178 52.037 -0.230 0.000 0.685 41 A CB 0.529 19.412 19.000 -0.196 0.000 1.284 41 A HN -0.237 nan 8.150 nan 0.000 0.408 42 P HA 0.382 nan 4.420 nan 0.000 0.268 42 P C -0.342 176.208 177.300 -1.251 0.000 1.205 42 P CA 0.074 61.935 63.100 -2.065 0.000 0.771 42 P CB 0.785 31.162 31.700 -2.206 0.000 0.858 43 V N -1.108 118.120 119.914 -1.143 0.000 3.130 43 V HA 0.567 4.692 4.120 0.009 0.000 0.310 43 V C -0.631 175.265 176.094 -0.330 0.000 1.158 43 V CA -1.330 60.651 62.300 -0.531 0.000 1.029 43 V CB 2.037 33.689 31.823 -0.285 0.000 1.057 43 V HN 0.352 nan 8.190 nan 0.000 0.436 44 D N 1.933 122.200 120.400 -0.222 0.000 2.358 44 D HA 0.428 5.073 4.640 0.009 0.000 0.258 44 D C -0.642 175.580 176.300 -0.130 0.000 1.223 44 D CA 0.524 54.441 54.000 -0.138 0.000 0.886 44 D CB 0.176 40.899 40.800 -0.129 0.000 1.120 44 D HN 0.690 nan 8.370 nan 0.000 0.482 45 L N 5.020 126.166 121.223 -0.127 0.000 2.422 45 L HA 0.415 4.761 4.340 0.009 0.000 0.264 45 L C -1.516 175.187 176.870 -0.279 0.000 0.984 45 L CA -1.676 53.011 54.840 -0.257 0.000 0.819 45 L CB 2.628 44.478 42.059 -0.349 0.000 1.330 45 L HN 0.361 nan 8.230 nan 0.000 0.410 46 P HA 0.032 nan 4.420 nan 0.000 0.253 46 P C 0.493 177.619 177.300 -0.291 0.000 1.260 46 P CA 0.579 63.434 63.100 -0.407 0.000 0.800 46 P CB 0.060 31.488 31.700 -0.454 0.000 1.162 47 Y N 0.388 120.746 120.300 0.096 0.000 2.466 47 Y HA 0.139 4.694 4.550 0.009 0.000 0.272 47 Y C 0.924 176.867 175.900 0.072 0.000 1.169 47 Y CA -0.260 57.904 58.100 0.108 0.000 1.285 47 Y CB -0.202 38.357 38.460 0.166 0.000 1.078 47 Y HN -0.034 nan 8.280 nan 0.000 0.523 48 E N -0.481 119.820 120.200 0.168 0.000 3.170 48 E HA -0.194 4.161 4.350 0.009 0.000 0.284 48 E C 1.056 177.610 176.600 -0.077 0.000 0.967 48 E CA 0.184 56.616 56.400 0.053 0.000 0.919 48 E CB -1.289 28.428 29.700 0.028 0.000 1.469 48 E HN 0.617 nan 8.360 nan 0.000 0.444 49 G N 0.308 108.961 108.800 -0.246 0.000 2.653 49 G HA2 0.418 4.384 3.960 0.009 0.000 0.265 49 G HA3 0.418 4.384 3.960 0.009 0.000 0.265 49 G C -0.201 174.284 174.900 -0.692 0.000 1.237 49 G CA 0.072 44.664 45.100 -0.846 0.000 0.946 49 G HN 0.403 nan 8.290 nan 0.000 0.522 50 V N -1.148 118.334 119.914 -0.721 0.000 2.604 50 V HA 0.680 4.806 4.120 0.009 0.000 0.305 50 V C -1.230 174.680 176.094 -0.306 0.000 1.043 50 V CA -1.488 60.605 62.300 -0.344 0.000 0.888 50 V CB 1.346 33.075 31.823 -0.158 0.000 0.995 50 V HN 0.652 nan 8.190 nan 0.000 0.429 51 W N 3.555 124.905 121.300 0.084 0.000 2.315 51 W HA 0.653 5.321 4.660 0.012 0.000 0.316 51 W C 0.331 176.969 176.519 0.198 0.000 1.211 51 W CA 0.056 57.528 57.345 0.212 0.000 1.201 51 W CB 0.973 30.567 29.460 0.223 0.000 1.184 51 W HN 0.744 nan 8.180 nan 0.000 0.544 52 E N 2.424 122.907 120.200 0.471 0.000 2.278 52 E HA 0.080 4.436 4.350 0.009 0.000 0.272 52 E C -1.132 175.397 176.600 -0.119 0.000 0.890 52 E CA -0.651 55.818 56.400 0.114 0.000 0.770 52 E CB 1.460 31.097 29.700 -0.105 0.000 1.212 52 E HN 0.420 nan 8.360 nan 0.000 0.415 53 E N 3.279 123.078 120.200 -0.669 0.000 2.331 53 E HA 0.221 4.577 4.350 0.009 0.000 0.272 53 E C 0.080 176.388 176.600 -0.487 0.000 1.036 53 E CA -0.074 55.620 56.400 -1.176 0.000 0.864 53 E CB 1.419 30.147 29.700 -1.619 0.000 1.035 53 E HN 0.462 nan 8.360 nan 0.000 0.408 54 V N 1.610 121.324 119.914 -0.333 0.000 4.791 54 V HA 0.666 4.792 4.120 0.009 0.000 0.158 54 V C 0.860 176.912 176.094 -0.069 0.000 1.013 54 V CA 0.544 62.785 62.300 -0.098 0.000 1.393 54 V CB -0.650 31.218 31.823 0.075 0.000 2.056 54 V HN 0.957 nan 8.190 nan 0.000 0.477 63 W N 1.592 122.900 121.300 0.014 0.000 2.463 63 W HA 0.012 4.676 4.660 0.007 0.000 0.316 63 W C 2.124 178.652 176.519 0.015 0.000 1.170 63 W CA 2.277 59.629 57.345 0.010 0.000 1.355 63 W CB -0.231 29.207 29.460 -0.036 0.000 1.159 63 W HN 0.306 nan 8.180 nan 0.000 0.487 64 R N 0.397 120.969 120.500 0.121 0.000 2.154 64 R HA -0.259 4.086 4.340 0.009 0.000 0.248 64 R C 2.008 178.265 176.300 -0.072 0.000 1.155 64 R CA 2.165 58.253 56.100 -0.020 0.000 0.979 64 R CB -0.210 30.140 30.300 0.082 0.000 0.869 64 R HN 0.073 nan 8.270 nan 0.000 0.452 65 R N 0.377 120.838 120.500 -0.065 0.000 2.073 65 R HA -0.014 4.331 4.340 0.009 0.000 0.229 65 R C 1.235 177.522 176.300 -0.022 0.000 1.120 65 R CA 1.626 57.687 56.100 -0.065 0.000 0.967 65 R CB -0.133 30.142 30.300 -0.042 0.000 0.862 65 R HN 0.302 nan 8.270 nan 0.000 0.436 66 D N -0.082 120.289 120.400 -0.047 0.000 2.340 66 D HA 0.060 4.705 4.640 0.009 0.000 0.217 66 D C -0.041 176.204 176.300 -0.092 0.000 1.081 66 D CA -0.029 53.949 54.000 -0.036 0.000 0.842 66 D CB 0.174 40.966 40.800 -0.013 0.000 0.934 66 D HN 0.096 nan 8.370 nan 0.000 0.511 67 L N 1.697 122.812 121.223 -0.179 0.000 2.534 67 L HA -0.024 4.322 4.340 0.009 0.000 0.271 67 L C 0.392 177.314 176.870 0.087 0.000 1.178 67 L CA 0.648 55.333 54.840 -0.258 0.000 0.907 67 L CB 0.373 42.198 42.059 -0.391 0.000 1.164 67 L HN -0.312 nan 8.230 nan 0.000 0.482 68 K N 5.046 125.457 120.400 0.018 0.000 2.221 68 K HA 0.535 4.861 4.320 0.009 0.000 0.243 68 K C -2.326 174.238 176.600 -0.059 0.000 0.968 68 K CA -2.434 53.821 56.287 -0.054 0.000 0.846 68 K CB 0.867 33.364 32.500 -0.004 0.000 1.141 68 K HN 0.214 nan 8.250 nan 0.000 0.434 69 P HA -0.006 nan 4.420 nan 0.000 0.265 69 P C -1.084 176.096 177.300 -0.201 0.000 1.187 69 P CA 0.145 63.070 63.100 -0.292 0.000 0.766 69 P CB 0.396 31.879 31.700 -0.361 0.000 0.820 70 A N 4.161 126.781 122.820 -0.332 0.000 2.271 70 A HA 0.498 4.823 4.320 0.009 0.000 0.317 70 A C -0.397 177.018 177.584 -0.281 0.000 1.245 70 A CA -0.694 51.140 52.037 -0.340 0.000 0.857 70 A CB 0.069 18.671 19.000 -0.664 0.000 1.175 70 A HN 0.488 nan 8.150 nan 0.000 0.512 71 L N 2.031 123.150 121.223 -0.172 0.000 2.305 71 L HA 0.562 4.908 4.340 0.009 0.000 0.281 71 L C 0.593 177.426 176.870 -0.061 0.000 1.085 71 L CA -0.102 54.664 54.840 -0.124 0.000 0.813 71 L CB 1.633 43.669 42.059 -0.039 0.000 1.157 71 L HN 0.808 nan 8.230 nan 0.000 0.436 72 A N 4.959 127.769 122.820 -0.016 0.000 3.156 72 A HA 0.527 4.853 4.320 0.009 0.000 0.311 72 A C -2.581 175.065 177.584 0.103 0.000 1.129 72 A CA -1.182 50.886 52.037 0.051 0.000 0.809 72 A CB 0.238 19.274 19.000 0.060 0.000 1.257 72 A HN 0.366 nan 8.150 nan 0.000 0.491 73 P HA 0.046 nan 4.420 nan 0.000 0.263 73 P C -1.847 175.411 177.300 -0.069 0.000 1.175 73 P CA -0.397 62.684 63.100 -0.032 0.000 0.761 73 P CB 0.582 32.269 31.700 -0.022 0.000 0.794 74 P HA 0.078 nan 4.420 nan 0.000 0.253 74 P C -0.441 176.574 177.300 -0.475 0.000 1.260 74 P CA 0.411 63.269 63.100 -0.403 0.000 0.800 74 P CB 0.163 31.549 31.700 -0.524 0.000 1.162 75 F N -0.435 119.471 119.950 -0.073 0.000 2.450 75 F HA 0.471 5.004 4.527 0.009 0.000 0.328 75 F C 0.543 176.219 175.800 -0.207 0.000 1.068 75 F CA -1.200 56.727 58.000 -0.121 0.000 1.007 75 F CB 1.601 40.533 39.000 -0.113 0.000 1.251 75 F HN -0.367 nan 8.300 nan 0.000 0.492 76 V N 2.832 122.683 119.914 -0.106 0.000 2.588 76 V HA 0.587 4.712 4.120 0.009 0.000 0.304 76 V C -1.292 174.606 176.094 -0.326 0.000 1.042 76 V CA -0.708 61.358 62.300 -0.390 0.000 0.877 76 V CB 1.945 33.169 31.823 -0.998 0.000 0.996 76 V HN 0.504 nan 8.190 nan 0.000 0.425 77 V N 8.109 127.834 119.914 -0.315 0.000 2.383 77 V HA 0.477 4.603 4.120 0.009 0.000 0.275 77 V C 0.002 175.950 176.094 -0.245 0.000 1.036 77 V CA -0.367 61.776 62.300 -0.261 0.000 0.889 77 V CB 1.054 32.719 31.823 -0.262 0.000 0.985 77 V HN 0.681 nan 8.190 nan 0.000 0.459 78 L N 4.109 125.226 121.223 -0.177 0.000 2.334 78 L HA 0.790 5.135 4.340 0.009 0.000 0.276 78 L C 0.632 177.379 176.870 -0.205 0.000 1.014 78 L CA -0.623 54.178 54.840 -0.064 0.000 0.815 78 L CB 1.762 43.778 42.059 -0.072 0.000 1.268 78 L HN 0.709 nan 8.230 nan 0.000 0.428 79 A N 3.488 126.019 122.820 -0.481 0.000 2.366 79 A HA 0.375 4.700 4.320 0.009 0.000 0.249 79 A C -1.755 175.298 177.584 -0.885 0.000 1.084 79 A CA -1.022 50.347 52.037 -1.113 0.000 0.794 79 A CB -0.085 17.414 19.000 -2.501 0.000 1.034 79 A HN 0.633 nan 8.150 nan 0.000 0.491 80 P HA -0.130 nan 4.420 nan 0.000 0.221 80 P C 0.784 178.028 177.300 -0.093 0.000 1.145 80 P CA 1.800 64.769 63.100 -0.218 0.000 0.795 80 P CB -0.015 31.667 31.700 -0.029 0.000 0.775 81 W N -2.248 118.972 121.300 -0.134 0.000 3.197 81 W HA 0.214 4.880 4.660 0.009 0.000 0.274 81 W C 0.415 176.934 176.519 0.001 0.000 1.297 81 W CA -0.309 56.988 57.345 -0.080 0.000 1.662 81 W CB -1.759 27.637 29.460 -0.107 0.000 1.106 81 W HN -0.045 nan 8.180 nan 0.000 0.663 82 H N 0.822 119.795 119.070 -0.162 0.000 2.690 82 H HA 0.291 4.852 4.556 0.009 0.000 0.365 82 H C 0.166 175.531 175.328 0.062 0.000 1.142 82 H CA 0.290 56.320 56.048 -0.031 0.000 1.417 82 H CB 1.277 30.961 29.762 -0.131 0.000 1.446 82 H HN -0.214 nan 8.280 nan 0.000 0.599 83 T N 2.634 117.346 114.554 0.262 0.000 2.888 83 T HA 0.230 4.585 4.350 0.009 0.000 0.284 83 T C -1.483 173.388 174.700 0.286 0.000 1.017 83 T CA -0.681 61.542 62.100 0.204 0.000 1.022 83 T CB 0.696 69.643 68.868 0.131 0.000 1.013 83 T HN 0.491 nan 8.240 nan 0.000 0.465 84 W N 3.695 125.001 121.300 0.010 0.000 3.259 84 W HA 0.321 4.986 4.660 0.008 0.000 0.331 84 W C -0.580 175.936 176.519 -0.005 0.000 1.144 84 W CA -0.753 56.586 57.345 -0.009 0.000 1.227 84 W CB 2.024 31.476 29.460 -0.015 0.000 1.371 84 W HN 0.779 nan 8.180 nan 0.000 0.491 85 E N 2.573 122.403 120.200 -0.617 0.000 2.389 85 E HA 0.210 4.565 4.350 0.009 0.000 0.199 85 E C 1.368 177.744 176.600 -0.374 0.000 0.978 85 E CA 0.138 56.298 56.400 -0.401 0.000 0.912 85 E CB -0.189 29.282 29.700 -0.382 0.000 0.907 85 E HN 0.331 nan 8.360 nan 0.000 0.494 86 G N 0.475 108.874 108.800 -0.670 0.000 2.611 86 G HA2 0.355 4.321 3.960 0.009 0.000 0.273 86 G HA3 0.355 4.321 3.960 0.009 0.000 0.273 86 G C 0.624 175.624 174.900 0.167 0.000 1.305 86 G CA -0.102 44.914 45.100 -0.140 0.000 1.010 86 G HN 0.242 nan 8.290 nan 0.000 0.509 87 A N -0.997 121.923 122.820 0.167 0.000 2.238 87 A HA 0.242 4.568 4.320 0.009 0.000 0.210 87 A C 1.176 178.832 177.584 0.120 0.000 1.179 87 A CA 0.221 52.325 52.037 0.112 0.000 0.827 87 A CB -0.285 18.745 19.000 0.050 0.000 0.856 87 A HN 0.636 nan 8.150 nan 0.000 0.488 88 E N 0.411 120.731 120.200 0.200 0.000 2.422 88 E HA 0.123 4.478 4.350 0.009 0.000 0.260 88 E C -0.556 176.058 176.600 0.022 0.000 1.108 88 E CA -0.212 56.229 56.400 0.069 0.000 0.943 88 E CB 0.574 30.299 29.700 0.042 0.000 0.961 88 E HN 0.383 nan 8.360 nan 0.000 0.443 89 I N 3.241 123.777 120.570 -0.056 0.000 2.436 89 I HA 0.081 4.257 4.170 0.009 0.000 0.289 89 I C -1.829 174.333 176.117 0.075 0.000 1.083 89 I CA -1.810 59.494 61.300 0.008 0.000 1.372 89 I CB 0.437 38.416 38.000 -0.035 0.000 1.408 89 I HN 0.172 nan 8.210 nan 0.000 0.516 90 P HA 0.219 nan 4.420 nan 0.000 0.280 90 P C -1.100 176.207 177.300 0.011 0.000 1.244 90 P CA -0.412 62.673 63.100 -0.026 0.000 0.784 90 P CB 1.557 33.253 31.700 -0.007 0.000 0.913 91 L N 4.499 125.693 121.223 -0.048 0.000 2.342 91 L HA 0.290 4.636 4.340 0.009 0.000 0.276 91 L C -0.035 176.774 176.870 -0.101 0.000 0.997 91 L CA -0.768 54.029 54.840 -0.073 0.000 0.838 91 L CB 1.584 43.558 42.059 -0.142 0.000 1.224 91 L HN 0.131 nan 8.230 nan 0.000 0.416 92 V N 5.237 125.105 119.914 -0.078 0.000 2.385 92 V HA 0.462 4.587 4.120 0.009 0.000 0.269 92 V C 0.143 176.177 176.094 -0.101 0.000 1.043 92 V CA -0.333 61.908 62.300 -0.098 0.000 0.906 92 V CB 1.410 33.190 31.823 -0.071 0.000 0.995 92 V HN 0.374 nan 8.190 nan 0.000 0.467 93 I N 3.950 124.441 120.570 -0.132 0.000 2.447 93 I HA 0.364 4.539 4.170 0.009 0.000 0.287 93 I C -0.017 176.023 176.117 -0.128 0.000 1.023 93 I CA -0.879 60.358 61.300 -0.106 0.000 1.083 93 I CB 1.892 39.840 38.000 -0.086 0.000 1.245 93 I HN 0.661 nan 8.210 nan 0.000 0.434 94 E N 8.689 128.840 120.200 -0.081 0.000 2.166 94 E HA 0.325 4.680 4.350 0.009 0.000 0.279 94 E C -2.389 174.215 176.600 0.007 0.000 1.095 94 E CA -1.374 54.997 56.400 -0.048 0.000 0.888 94 E CB 0.682 30.385 29.700 0.006 0.000 1.041 94 E HN 0.229 nan 8.360 nan 0.000 0.414 95 P HA 0.209 nan 4.420 nan 0.000 0.265 95 P C -0.285 177.103 177.300 0.146 0.000 1.193 95 P CA 0.072 63.266 63.100 0.158 0.000 0.765 95 P CB 1.286 33.184 31.700 0.330 0.000 0.823 96 G N 0.903 109.761 108.800 0.097 0.000 2.731 96 G HA2 0.287 4.253 3.960 0.009 0.000 0.309 96 G HA3 0.287 4.253 3.960 0.009 0.000 0.309 96 G C 0.222 175.146 174.900 0.039 0.000 1.273 96 G CA -0.622 44.518 45.100 0.065 0.000 0.798 96 G HN 0.334 nan 8.290 nan 0.000 0.509 97 M N 0.627 120.248 119.600 0.034 0.000 2.492 97 M HA 0.229 4.714 4.480 0.009 0.000 0.262 97 M C 1.354 177.655 176.300 0.002 0.000 1.090 97 M CA 0.536 55.850 55.300 0.025 0.000 1.110 97 M CB 0.083 32.696 32.600 0.022 0.000 1.407 97 M HN 0.509 nan 8.290 nan 0.000 0.470 98 A N 0.549 123.369 122.820 -0.000 0.000 2.388 98 A HA 0.276 4.602 4.320 0.009 0.000 0.257 98 A C -0.520 177.089 177.584 0.042 0.000 1.095 98 A CA -0.466 51.579 52.037 0.014 0.000 0.791 98 A CB -0.046 18.946 19.000 -0.014 0.000 1.029 98 A HN 0.280 nan 8.150 nan 0.000 0.489 99 F N 2.006 121.911 119.950 -0.076 0.000 2.572 99 F HA 0.420 4.953 4.527 0.010 0.000 0.370 99 F C 1.209 176.966 175.800 -0.072 0.000 1.103 99 F CA 1.211 59.158 58.000 -0.088 0.000 1.286 99 F CB 0.643 39.568 39.000 -0.124 0.000 1.105 99 F HN 1.036 nan 8.300 nan 0.000 0.583 100 G N 2.769 111.561 108.800 -0.013 0.000 2.330 100 G HA2 -0.189 3.777 3.960 0.009 0.000 0.125 100 G HA3 -0.189 3.777 3.960 0.009 0.000 0.125 100 G C 0.467 175.358 174.900 -0.014 0.000 1.060 100 G CA 0.024 45.166 45.100 0.070 0.000 0.743 100 G HN 1.075 nan 8.290 nan 0.000 0.480 101 T N -2.586 111.948 114.554 -0.035 0.000 3.085 101 T HA 0.392 4.747 4.350 0.009 0.000 0.263 101 T C 2.288 177.011 174.700 0.039 0.000 1.127 101 T CA 1.825 63.967 62.100 0.070 0.000 1.103 101 T CB 0.252 69.274 68.868 0.258 0.000 0.921 101 T HN 2.177 nan 8.240 nan 0.000 0.510 102 G N 0.566 109.345 108.800 -0.035 0.000 2.194 102 G HA2 -0.254 3.712 3.960 0.009 0.000 0.236 102 G HA3 -0.254 3.712 3.960 0.009 0.000 0.236 102 G C 0.491 175.256 174.900 -0.226 0.000 0.987 102 G CA 0.342 45.351 45.100 -0.153 0.000 0.635 102 G HN 0.642 nan 8.290 nan 0.000 0.520 103 H N -0.651 118.422 119.070 0.004 0.000 2.575 103 H HA 0.254 4.816 4.556 0.010 0.000 0.267 103 H C 1.107 176.457 175.328 0.036 0.000 0.966 103 H CA 0.332 56.402 56.048 0.035 0.000 1.165 103 H CB 0.286 30.113 29.762 0.108 0.000 1.433 103 H HN 0.510 nan 8.280 nan 0.000 0.544 104 H N 0.835 119.905 119.070 0.000 0.000 2.525 104 H HA 0.021 4.582 4.556 0.009 0.000 0.339 104 H C 0.562 175.871 175.328 -0.031 0.000 1.109 104 H CA -0.036 55.989 56.048 -0.038 0.000 1.352 104 H CB 1.224 30.895 29.762 -0.153 0.000 1.461 104 H HN 0.286 nan 8.280 nan 0.000 0.533 105 E N 1.425 121.382 120.200 -0.404 0.000 2.130 105 E HA -0.193 4.162 4.350 0.009 0.000 0.196 105 E C 2.033 178.609 176.600 -0.040 0.000 0.998 105 E CA 2.436 58.741 56.400 -0.159 0.000 0.806 105 E CB 0.057 29.701 29.700 -0.092 0.000 0.738 105 E HN 0.804 nan 8.360 nan 0.000 0.459 106 T N -2.213 112.342 114.554 0.001 0.000 2.777 106 T HA -0.125 4.230 4.350 0.009 0.000 0.266 106 T C 2.051 176.785 174.700 0.056 0.000 1.040 106 T CA 1.567 63.664 62.100 -0.005 0.000 1.141 106 T CB -0.800 67.968 68.868 -0.167 0.000 0.868 106 T HN 0.018 nan 8.240 nan 0.000 0.444 107 T N 1.940 116.574 114.554 0.133 0.000 2.684 107 T HA -0.085 4.271 4.350 0.009 0.000 0.267 107 T C 2.201 176.912 174.700 0.018 0.000 1.036 107 T CA 1.399 63.547 62.100 0.081 0.000 1.148 107 T CB -0.277 68.657 68.868 0.109 0.000 0.863 107 T HN 0.441 nan 8.240 nan 0.000 0.436 108 R N 0.510 121.021 120.500 0.018 0.000 2.075 108 R HA 0.062 4.408 4.340 0.009 0.000 0.232 108 R C 2.562 178.881 176.300 0.032 0.000 1.126 108 R CA 0.976 57.079 56.100 0.006 0.000 0.963 108 R CB -0.696 29.602 30.300 -0.004 0.000 0.858 108 R HN 0.352 nan 8.270 nan 0.000 0.435 109 L N 0.445 121.694 121.223 0.042 0.000 2.013 109 L HA -0.260 4.086 4.340 0.009 0.000 0.212 109 L C 2.731 179.630 176.870 0.048 0.000 1.073 109 L CA 1.591 56.464 54.840 0.055 0.000 0.753 109 L CB -0.652 41.449 42.059 0.071 0.000 0.890 109 L HN 0.277 nan 8.230 nan 0.000 0.432 110 A N -0.135 122.702 122.820 0.028 0.000 1.902 110 A HA -0.154 4.171 4.320 0.009 0.000 0.217 110 A C 2.243 179.839 177.584 0.021 0.000 1.181 110 A CA 1.363 53.407 52.037 0.012 0.000 0.623 110 A CB -0.694 18.297 19.000 -0.015 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.633 120.591 121.223 0.002 0.000 2.042 111 L HA -0.245 4.101 4.340 0.009 0.000 0.210 111 L C 2.607 179.604 176.870 0.212 0.000 1.076 111 L CA 1.915 56.763 54.840 0.013 0.000 0.749 111 L CB -0.438 41.578 42.059 -0.071 0.000 0.893 111 L HN 0.367 nan 8.230 nan 0.000 0.432 112 K N -0.260 120.235 120.400 0.158 0.000 2.103 112 K HA -0.072 4.254 4.320 0.009 0.000 0.204 112 K C 2.224 178.902 176.600 0.129 0.000 1.052 112 K CA 1.159 57.534 56.287 0.146 0.000 0.945 112 K CB -0.183 32.371 32.500 0.091 0.000 0.722 112 K HN 0.274 nan 8.250 nan 0.000 0.443 113 A N 1.549 124.445 122.820 0.126 0.000 1.930 113 A HA -0.097 4.229 4.320 0.009 0.000 0.217 113 A C 2.112 179.826 177.584 0.218 0.000 1.175 113 A CA 1.022 53.167 52.037 0.179 0.000 0.627 113 A CB -0.580 18.502 19.000 0.137 0.000 0.815 113 A HN 0.131 nan 8.150 nan 0.000 0.443 114 L N -0.613 120.708 121.223 0.163 0.000 2.013 114 L HA -0.278 4.068 4.340 0.009 0.000 0.212 114 L C 3.114 180.087 176.870 0.172 0.000 1.073 114 L CA 1.343 56.283 54.840 0.166 0.000 0.753 114 L CB -0.589 41.558 42.059 0.148 0.000 0.890 114 L HN 0.447 nan 8.230 nan 0.000 0.432 115 A N -0.126 122.803 122.820 0.181 0.000 1.933 115 A HA -0.206 4.119 4.320 0.009 0.000 0.218 115 A C 2.368 179.956 177.584 0.006 0.000 1.175 115 A CA 1.506 53.589 52.037 0.076 0.000 0.628 115 A CB -0.493 18.515 19.000 0.014 0.000 0.814 115 A HN 0.345 nan 8.150 nan 0.000 0.444 116 R N -1.635 118.854 120.500 -0.019 0.000 2.120 116 R HA -0.086 4.259 4.340 0.009 0.000 0.234 116 R C 1.547 177.655 176.300 -0.320 0.000 1.123 116 R CA 1.463 57.450 56.100 -0.189 0.000 0.975 116 R CB -0.245 29.898 30.300 -0.261 0.000 0.866 116 R HN 0.682 nan 8.270 nan 0.000 0.446 117 H N -1.395 117.690 119.070 0.024 0.000 3.017 117 H HA 0.120 4.682 4.556 0.009 0.000 0.255 117 H C -0.027 175.319 175.328 0.030 0.000 0.990 117 H CA -0.293 55.769 56.048 0.023 0.000 1.205 117 H CB 0.480 30.253 29.762 0.020 0.000 1.460 117 H HN -0.031 nan 8.280 nan 0.000 0.478 118 L N 3.022 124.327 121.223 0.137 0.000 2.319 118 L HA 0.211 4.556 4.340 0.009 0.000 0.280 118 L C 0.229 177.139 176.870 0.068 0.000 1.099 118 L CA -0.028 54.873 54.840 0.102 0.000 0.828 118 L CB 0.386 42.506 42.059 0.101 0.000 1.150 118 L HN -0.028 nan 8.230 nan 0.000 0.442 119 R N 5.652 126.190 120.500 0.062 0.000 2.428 119 R HA 0.430 4.776 4.340 0.009 0.000 0.294 119 R C -2.279 174.045 176.300 0.041 0.000 1.000 119 R CA -1.868 54.258 56.100 0.044 0.000 0.960 119 R CB 0.506 30.832 30.300 0.043 0.000 1.076 119 R HN 0.478 nan 8.270 nan 0.000 0.475 120 P HA -0.077 nan 4.420 nan 0.000 0.262 120 P C 0.655 177.972 177.300 0.029 0.000 1.182 120 P CA 1.109 64.226 63.100 0.028 0.000 0.761 120 P CB 0.549 32.261 31.700 0.020 0.000 0.795 121 G N 1.915 110.733 108.800 0.030 0.000 2.225 121 G HA2 -0.215 3.751 3.960 0.009 0.000 0.254 121 G HA3 -0.215 3.751 3.960 0.009 0.000 0.254 121 G C 0.105 175.028 174.900 0.037 0.000 0.988 121 G CA -0.225 44.892 45.100 0.029 0.000 0.625 121 G HN 0.509 nan 8.290 nan 0.000 0.527 122 D N 1.398 121.827 120.400 0.048 0.000 2.455 122 D HA 0.363 5.009 4.640 0.009 0.000 0.241 122 D C 0.806 177.154 176.300 0.080 0.000 1.138 122 D CA 0.363 54.401 54.000 0.063 0.000 0.877 122 D CB 0.577 41.421 40.800 0.072 0.000 1.187 122 D HN 0.343 nan 8.370 nan 0.000 0.451 123 K N 1.192 121.654 120.400 0.103 0.000 2.339 123 K HA 0.319 4.644 4.320 0.009 0.000 0.286 123 K C -0.667 176.104 176.600 0.284 0.000 1.050 123 K CA -0.455 55.940 56.287 0.179 0.000 0.956 123 K CB 1.055 33.636 32.500 0.135 0.000 0.990 123 K HN 0.120 nan 8.250 nan 0.000 0.475 124 V N 4.637 124.687 119.914 0.227 0.000 2.495 124 V HA 0.264 4.389 4.120 0.009 0.000 0.298 124 V C -0.799 175.231 176.094 -0.106 0.000 1.031 124 V CA -1.054 61.296 62.300 0.082 0.000 0.871 124 V CB 1.515 33.346 31.823 0.013 0.000 0.988 124 V HN 0.520 nan 8.190 nan 0.000 0.432 125 L N 4.069 125.035 121.223 -0.429 0.000 2.265 125 L HA 0.620 4.965 4.340 0.009 0.000 0.289 125 L C -0.422 176.237 176.870 -0.353 0.000 1.033 125 L CA 0.042 54.459 54.840 -0.704 0.000 0.814 125 L CB 1.202 42.505 42.059 -1.260 0.000 1.203 125 L HN 0.715 nan 8.230 nan 0.000 0.423 126 D N 4.724 124.978 120.400 -0.243 0.000 2.428 126 D HA 0.205 4.851 4.640 0.009 0.000 0.221 126 D C -1.011 175.213 176.300 -0.127 0.000 1.123 126 D CA -0.264 53.649 54.000 -0.146 0.000 0.869 126 D CB 0.613 41.369 40.800 -0.074 0.000 1.032 126 D HN 0.473 nan 8.370 nan 0.000 0.506 127 L N 4.136 125.277 121.223 -0.136 0.000 2.261 127 L HA 0.558 4.903 4.340 0.009 0.000 0.289 127 L C 0.758 177.585 176.870 -0.071 0.000 1.059 127 L CA 0.462 55.245 54.840 -0.096 0.000 0.816 127 L CB 0.572 42.580 42.059 -0.085 0.000 1.191 127 L HN 0.621 nan 8.230 nan 0.000 0.431 128 G N 2.502 111.270 108.800 -0.054 0.000 2.638 128 G HA2 -0.272 3.694 3.960 0.009 0.000 0.269 128 G HA3 -0.272 3.694 3.960 0.009 0.000 0.269 128 G C 0.566 175.435 174.900 -0.053 0.000 1.141 128 G CA 0.259 45.323 45.100 -0.061 0.000 1.081 128 G HN 0.781 nan 8.290 nan 0.000 0.527 129 T N -0.511 114.033 114.554 -0.016 0.000 2.915 129 T HA 0.326 4.682 4.350 0.009 0.000 0.269 129 T C 2.567 177.260 174.700 -0.011 0.000 1.071 129 T CA 2.763 64.873 62.100 0.016 0.000 1.132 129 T CB -0.560 68.384 68.868 0.127 0.000 0.878 129 T HN 2.440 nan 8.240 nan 0.000 0.479 130 G N 0.697 109.477 108.800 -0.033 0.000 2.629 130 G HA2 -0.403 3.562 3.960 0.009 0.000 0.313 130 G HA3 -0.403 3.562 3.960 0.009 0.000 0.313 130 G C 1.316 176.177 174.900 -0.065 0.000 1.217 130 G CA 1.597 46.687 45.100 -0.017 0.000 0.994 130 G HN 1.136 nan 8.290 nan 0.000 0.549 131 S N 0.841 116.523 115.700 -0.029 0.000 2.469 131 S HA 0.290 4.765 4.470 0.009 0.000 0.238 131 S C 2.533 177.055 174.600 -0.129 0.000 0.998 131 S CA 1.739 59.895 58.200 -0.074 0.000 0.957 131 S CB -0.214 62.967 63.200 -0.032 0.000 0.764 131 S HN 2.868 nan 8.310 nan 0.000 0.514 132 G N -0.125 108.620 108.800 -0.092 0.000 2.175 132 G HA2 -0.317 3.648 3.960 0.009 0.000 0.244 132 G HA3 -0.317 3.648 3.960 0.009 0.000 0.244 132 G C 0.760 175.699 174.900 0.065 0.000 0.982 132 G CA 0.430 45.536 45.100 0.010 0.000 0.641 132 G HN 0.923 nan 8.290 nan 0.000 0.527 133 V N 1.148 121.056 119.914 -0.010 0.000 2.282 133 V HA -0.198 3.927 4.120 0.009 0.000 0.249 133 V C 2.727 178.760 176.094 -0.102 0.000 1.057 133 V CA 2.973 65.235 62.300 -0.063 0.000 1.032 133 V CB -0.306 31.467 31.823 -0.083 0.000 0.645 133 V HN 0.545 nan 8.190 nan 0.000 0.447 134 L N -0.106 121.074 121.223 -0.072 0.000 2.056 134 L HA -0.057 4.288 4.340 0.009 0.000 0.207 134 L C 2.817 179.642 176.870 -0.074 0.000 1.078 134 L CA 1.547 56.326 54.840 -0.101 0.000 0.749 134 L CB -1.014 41.003 42.059 -0.071 0.000 0.901 134 L HN 0.434 nan 8.230 nan 0.000 0.433 135 A N 0.469 123.286 122.820 -0.006 0.000 1.933 135 A HA -0.160 4.166 4.320 0.009 0.000 0.218 135 A C 2.220 179.790 177.584 -0.023 0.000 1.175 135 A CA 1.424 53.452 52.037 -0.015 0.000 0.628 135 A CB -0.587 18.426 19.000 0.022 0.000 0.814 135 A HN 0.333 nan 8.150 nan 0.000 0.444 136 I N -0.296 120.282 120.570 0.013 0.000 2.202 136 I HA -0.265 3.910 4.170 0.009 0.000 0.242 136 I C 2.987 179.071 176.117 -0.054 0.000 1.091 136 I CA 1.005 62.303 61.300 -0.003 0.000 1.368 136 I CB -0.336 37.670 38.000 0.011 0.000 1.058 136 I HN 0.350 nan 8.210 nan 0.000 0.410 137 A N 0.809 123.532 122.820 -0.161 0.000 1.883 137 A HA -0.234 4.092 4.320 0.009 0.000 0.217 137 A C 2.549 180.121 177.584 -0.019 0.000 1.186 137 A CA 2.079 53.940 52.037 -0.292 0.000 0.624 137 A CB -0.964 17.597 19.000 -0.732 0.000 0.822 137 A HN 0.443 nan 8.150 nan 0.000 0.444 138 A N -0.424 122.381 122.820 -0.024 0.000 1.908 138 A HA -0.187 4.138 4.320 0.009 0.000 0.218 138 A C 1.963 179.575 177.584 0.045 0.000 1.181 138 A CA 1.712 53.769 52.037 0.032 0.000 0.627 138 A CB -0.482 18.517 19.000 -0.003 0.000 0.818 138 A HN 0.545 nan 8.150 nan 0.000 0.445 139 E N 0.086 120.297 120.200 0.018 0.000 2.077 139 E HA -0.167 4.189 4.350 0.009 0.000 0.193 139 E C 1.857 178.488 176.600 0.052 0.000 0.989 139 E CA 1.003 57.415 56.400 0.021 0.000 0.800 139 E CB -0.267 29.431 29.700 -0.003 0.000 0.746 139 E HN 0.466 nan 8.360 nan 0.000 0.452 140 K N 0.639 121.089 120.400 0.084 0.000 2.147 140 K HA -0.071 4.254 4.320 0.009 0.000 0.205 140 K C 2.109 178.785 176.600 0.126 0.000 1.049 140 K CA 0.606 56.967 56.287 0.123 0.000 0.936 140 K CB -0.250 32.372 32.500 0.203 0.000 0.722 140 K HN 0.216 nan 8.250 nan 0.000 0.446 141 L N 0.018 121.331 121.223 0.150 0.000 2.627 141 L HA 0.061 4.406 4.340 0.009 0.000 0.233 141 L C 1.040 177.949 176.870 0.064 0.000 1.144 141 L CA 0.399 55.303 54.840 0.107 0.000 0.892 141 L CB -0.266 41.885 42.059 0.153 0.000 1.039 141 L HN 0.379 nan 8.230 nan 0.000 0.442 142 G N -0.407 108.426 108.800 0.055 0.000 2.157 142 G HA2 -0.211 3.755 3.960 0.009 0.000 0.239 142 G HA3 -0.211 3.755 3.960 0.009 0.000 0.239 142 G C 0.509 175.432 174.900 0.038 0.000 0.982 142 G CA -0.198 44.925 45.100 0.038 0.000 0.650 142 G HN 0.511 nan 8.290 nan 0.000 0.527 143 G N -0.497 108.329 108.800 0.044 0.000 2.528 143 G HA2 0.570 4.535 3.960 0.009 0.000 0.289 143 G HA3 0.570 4.535 3.960 0.009 0.000 0.289 143 G C -0.147 174.769 174.900 0.027 0.000 1.192 143 G CA -0.606 44.518 45.100 0.041 0.000 0.921 143 G HN 0.353 nan 8.290 nan 0.000 0.512 144 K N 0.695 121.115 120.400 0.034 0.000 2.473 144 K HA 0.530 4.855 4.320 0.009 0.000 0.246 144 K C -0.273 176.344 176.600 0.029 0.000 1.011 144 K CA -0.301 56.000 56.287 0.023 0.000 0.984 144 K CB 1.727 34.250 32.500 0.038 0.000 1.250 144 K HN 0.506 nan 8.250 nan 0.000 0.454 145 A N 2.939 125.738 122.820 -0.035 0.000 2.312 145 A HA 0.612 4.938 4.320 0.009 0.000 0.328 145 A C -1.117 176.376 177.584 -0.151 0.000 1.158 145 A CA -0.703 51.289 52.037 -0.076 0.000 0.821 145 A CB 0.672 19.602 19.000 -0.116 0.000 1.170 145 A HN 0.613 nan 8.150 nan 0.000 0.490 146 L N 2.088 123.226 121.223 -0.142 0.000 2.349 146 L HA 0.730 5.075 4.340 0.009 0.000 0.278 146 L C 0.190 176.926 176.870 -0.223 0.000 0.996 146 L CA -0.024 54.686 54.840 -0.216 0.000 0.825 146 L CB 1.548 43.551 42.059 -0.092 0.000 1.243 146 L HN 0.718 nan 8.230 nan 0.000 0.412 147 G N 4.807 113.474 108.800 -0.221 0.000 2.335 147 G HA2 0.575 4.541 3.960 0.009 0.000 0.316 147 G HA3 0.575 4.541 3.960 0.009 0.000 0.316 147 G C -0.880 174.083 174.900 0.105 0.000 1.129 147 G CA -0.203 44.929 45.100 0.053 0.000 0.899 147 G HN 0.905 nan 8.290 nan 0.000 0.448 148 V N -0.036 119.894 119.914 0.026 0.000 2.815 148 V HA 0.839 4.964 4.120 0.009 0.000 0.314 148 V C -1.045 175.059 176.094 0.017 0.000 1.064 148 V CA -1.154 61.159 62.300 0.021 0.000 0.952 148 V CB 2.316 34.132 31.823 -0.011 0.000 1.020 148 V HN 0.607 nan 8.190 nan 0.000 0.439 149 D N 1.797 122.204 120.400 0.012 0.000 2.859 149 D HA 0.375 5.021 4.640 0.009 0.000 0.223 149 D C 0.770 177.066 176.300 -0.006 0.000 1.218 149 D CA -0.349 53.647 54.000 -0.008 0.000 0.850 149 D CB 2.457 43.244 40.800 -0.022 0.000 1.656 149 D HN 0.747 nan 8.370 nan 0.000 0.484 150 I N -0.834 119.730 120.570 -0.009 0.000 2.830 150 I HA 0.102 4.277 4.170 0.009 0.000 0.263 150 I C 0.516 176.627 176.117 -0.010 0.000 1.230 150 I CA 0.475 61.773 61.300 -0.005 0.000 1.480 150 I CB 0.055 38.053 38.000 -0.002 0.000 1.095 150 I HN 0.023 nan 8.210 nan 0.000 0.455 151 D N 3.230 123.619 120.400 -0.018 0.000 2.396 151 D HA 0.212 4.857 4.640 0.009 0.000 0.225 151 D C -1.463 174.821 176.300 -0.026 0.000 1.121 151 D CA -2.817 51.170 54.000 -0.023 0.000 0.853 151 D CB 1.382 42.164 40.800 -0.029 0.000 1.043 151 D HN 0.047 nan 8.370 nan 0.000 0.500 152 P HA -0.126 nan 4.420 nan 0.000 0.222 152 P C 1.381 178.662 177.300 -0.033 0.000 1.147 152 P CA 0.585 63.672 63.100 -0.022 0.000 0.790 152 P CB 0.190 31.883 31.700 -0.013 0.000 0.780 153 M N -0.283 119.296 119.600 -0.035 0.000 2.460 153 M HA -0.041 4.444 4.480 0.009 0.000 0.263 153 M C 2.020 178.289 176.300 -0.052 0.000 1.071 153 M CA 1.005 56.282 55.300 -0.039 0.000 1.096 153 M CB -1.602 30.976 32.600 -0.036 0.000 1.408 153 M HN -0.043 nan 8.290 nan 0.000 0.463 154 V N -2.949 116.928 119.914 -0.062 0.000 3.129 154 V HA -0.050 4.076 4.120 0.009 0.000 0.259 154 V C 2.021 178.028 176.094 -0.145 0.000 1.116 154 V CA 0.722 62.970 62.300 -0.087 0.000 1.127 154 V CB -0.906 30.871 31.823 -0.077 0.000 0.742 154 V HN 0.340 nan 8.190 nan 0.000 0.474 155 L N 0.091 121.234 121.223 -0.133 0.000 2.056 155 L HA 0.015 4.360 4.340 0.009 0.000 0.207 155 L C 0.245 176.995 176.870 -0.201 0.000 1.078 155 L CA 1.623 56.349 54.840 -0.190 0.000 0.749 155 L CB -1.898 40.106 42.059 -0.091 0.000 0.901 155 L HN 0.345 nan 8.230 nan 0.000 0.433 156 P HA -0.187 nan 4.420 nan 0.000 0.216 156 P C 1.432 178.662 177.300 -0.116 0.000 1.150 156 P CA 1.275 64.320 63.100 -0.091 0.000 0.837 156 P CB -0.005 31.664 31.700 -0.052 0.000 0.786 157 Q N -0.496 119.228 119.800 -0.126 0.000 2.084 157 Q HA -0.124 4.222 4.340 0.009 0.000 0.202 157 Q C 2.277 178.158 176.000 -0.198 0.000 0.978 157 Q CA 1.661 57.391 55.803 -0.122 0.000 0.844 157 Q CB -0.854 27.827 28.738 -0.095 0.000 0.898 157 Q HN 0.181 nan 8.270 nan 0.000 0.426 158 A N 1.522 124.128 122.820 -0.356 0.000 1.877 158 A HA -0.216 4.110 4.320 0.009 0.000 0.216 158 A C 2.020 179.254 177.584 -0.583 0.000 1.186 158 A CA 1.332 52.978 52.037 -0.652 0.000 0.620 158 A CB -0.351 17.895 19.000 -1.256 0.000 0.822 158 A HN 0.207 nan 8.150 nan 0.000 0.443 159 E N 0.020 119.958 120.200 -0.436 0.000 2.058 159 E HA -0.198 4.158 4.350 0.009 0.000 0.194 159 E C 2.391 178.985 176.600 -0.011 0.000 0.997 159 E CA 1.345 57.707 56.400 -0.063 0.000 0.801 159 E CB -0.679 29.015 29.700 -0.009 0.000 0.746 159 E HN 0.575 nan 8.360 nan 0.000 0.450 160 A N 2.110 124.898 122.820 -0.053 0.000 1.883 160 A HA -0.229 4.096 4.320 0.009 0.000 0.217 160 A C 1.980 179.555 177.584 -0.014 0.000 1.186 160 A CA 1.711 53.735 52.037 -0.023 0.000 0.624 160 A CB -0.577 18.407 19.000 -0.028 0.000 0.822 160 A HN 0.164 nan 8.150 nan 0.000 0.444 161 N N 0.500 119.176 118.700 -0.040 0.000 2.069 161 N HA -0.168 4.578 4.740 0.009 0.000 0.191 161 N C 1.924 177.447 175.510 0.021 0.000 1.031 161 N CA 1.727 54.763 53.050 -0.024 0.000 0.852 161 N CB -0.686 37.769 38.487 -0.052 0.000 1.018 161 N HN 0.483 nan 8.380 nan 0.000 0.423 162 A N 1.549 124.416 122.820 0.077 0.000 1.908 162 A HA -0.177 4.149 4.320 0.009 0.000 0.218 162 A C 2.157 179.786 177.584 0.074 0.000 1.181 162 A CA 1.544 53.659 52.037 0.129 0.000 0.627 162 A CB -0.441 18.723 19.000 0.274 0.000 0.818 162 A HN 0.287 nan 8.150 nan 0.000 0.445 163 K N -0.712 119.724 120.400 0.061 0.000 2.097 163 K HA -0.121 4.205 4.320 0.009 0.000 0.206 163 K C 2.198 178.816 176.600 0.029 0.000 1.049 163 K CA 1.390 57.702 56.287 0.042 0.000 0.933 163 K CB -0.200 32.321 32.500 0.035 0.000 0.717 163 K HN 0.416 nan 8.250 nan 0.000 0.442 164 R N 0.576 121.089 120.500 0.021 0.000 2.193 164 R HA -0.032 4.314 4.340 0.009 0.000 0.229 164 R C 1.321 177.628 176.300 0.013 0.000 1.110 164 R CA 0.817 56.924 56.100 0.011 0.000 0.988 164 R CB -0.107 30.191 30.300 -0.004 0.000 0.871 164 R HN 0.258 nan 8.270 nan 0.000 0.458 165 N N -0.310 118.400 118.700 0.018 0.000 2.236 165 N HA 0.025 4.771 4.740 0.009 0.000 0.196 165 N C 0.536 176.063 175.510 0.027 0.000 1.114 165 N CA 0.705 53.767 53.050 0.020 0.000 0.859 165 N CB 1.378 39.875 38.487 0.017 0.000 0.982 165 N HN 0.298 nan 8.380 nan 0.000 0.493 166 G N 1.413 110.230 108.800 0.028 0.000 2.249 166 G HA2 -0.258 3.708 3.960 0.009 0.000 0.273 166 G HA3 -0.258 3.708 3.960 0.009 0.000 0.273 166 G C 0.131 175.047 174.900 0.026 0.000 1.036 166 G CA 0.887 46.003 45.100 0.027 0.000 0.824 166 G HN 0.304 nan 8.290 nan 0.000 0.504 167 V N -4.543 115.389 119.914 0.030 0.000 3.074 167 V HA 0.918 5.043 4.120 0.009 0.000 0.314 167 V C 0.128 176.232 176.094 0.017 0.000 1.117 167 V CA -1.755 60.557 62.300 0.020 0.000 1.014 167 V CB 2.064 33.898 31.823 0.019 0.000 1.057 167 V HN 0.194 nan 8.190 nan 0.000 0.438 168 R N 1.748 122.241 120.500 -0.011 0.000 2.629 168 R HA 0.429 4.774 4.340 0.009 0.000 0.277 168 R C -2.752 173.478 176.300 -0.117 0.000 1.637 168 R CA -1.364 54.715 56.100 -0.034 0.000 1.663 168 R CB 1.209 31.499 30.300 -0.015 0.000 1.228 168 R HN 0.649 nan 8.270 nan 0.000 0.632 169 P HA 0.046 nan 4.420 nan 0.000 0.272 169 P C -0.562 176.401 177.300 -0.562 0.000 1.240 169 P CA -0.428 62.412 63.100 -0.434 0.000 0.791 169 P CB 0.838 32.108 31.700 -0.717 0.000 0.978 170 R N 1.082 121.275 120.500 -0.511 0.000 2.357 170 R HA 0.452 4.798 4.340 0.009 0.000 0.296 170 R C -0.943 174.968 176.300 -0.648 0.000 1.052 170 R CA -0.278 55.557 56.100 -0.442 0.000 0.988 170 R CB 0.061 30.165 30.300 -0.326 0.000 1.025 170 R HN 0.344 nan 8.270 nan 0.000 0.469 171 F N 4.624 124.508 119.950 -0.110 0.000 2.520 171 F HA 0.509 5.041 4.527 0.009 0.000 0.322 171 F C -0.284 175.448 175.800 -0.114 0.000 1.103 171 F CA -0.831 57.108 58.000 -0.103 0.000 0.926 171 F CB 1.744 40.703 39.000 -0.067 0.000 1.154 171 F HN 0.182 nan 8.300 nan 0.000 0.453 172 L N 1.682 122.959 121.223 0.091 0.000 2.434 172 L HA 0.384 4.730 4.340 0.009 0.000 0.260 172 L C -0.663 176.228 176.870 0.034 0.000 0.983 172 L CA -0.878 53.971 54.840 0.016 0.000 0.820 172 L CB 2.601 44.616 42.059 -0.073 0.000 1.361 172 L HN 0.573 nan 8.230 nan 0.000 0.410 173 E N 0.959 121.177 120.200 0.029 0.000 2.338 173 E HA 0.547 4.903 4.350 0.009 0.000 0.272 173 E C 0.014 176.631 176.600 0.028 0.000 1.029 173 E CA 0.537 56.951 56.400 0.023 0.000 0.872 173 E CB 1.082 30.793 29.700 0.019 0.000 1.015 173 E HN 0.742 nan 8.360 nan 0.000 0.417 174 G N 1.918 110.732 108.800 0.022 0.000 2.293 174 G HA2 0.008 3.973 3.960 0.009 0.000 0.282 174 G HA3 0.008 3.973 3.960 0.009 0.000 0.282 174 G C -0.793 174.121 174.900 0.023 0.000 1.299 174 G CA -0.152 44.965 45.100 0.028 0.000 1.018 174 G HN 0.629 nan 8.290 nan 0.000 0.478 175 S N -2.244 113.475 115.700 0.031 0.000 3.516 175 S HA 0.636 5.112 4.470 0.009 0.000 0.288 175 S C 1.351 175.980 174.600 0.048 0.000 1.051 175 S CA 0.522 58.738 58.200 0.026 0.000 1.109 175 S CB 0.825 64.034 63.200 0.015 0.000 1.338 175 S HN 1.479 nan 8.310 nan 0.000 0.743 176 L N 2.296 123.553 121.223 0.057 0.000 2.042 176 L HA -0.007 4.339 4.340 0.009 0.000 0.210 176 L C 2.053 178.989 176.870 0.110 0.000 1.076 176 L CA 2.296 57.190 54.840 0.091 0.000 0.749 176 L CB -1.250 40.877 42.059 0.113 0.000 0.893 176 L HN 0.649 nan 8.230 nan 0.000 0.432 177 E N -0.146 120.105 120.200 0.085 0.000 2.070 177 E HA -0.215 4.141 4.350 0.009 0.000 0.197 177 E C 2.234 178.904 176.600 0.117 0.000 1.004 177 E CA 1.586 58.038 56.400 0.088 0.000 0.805 177 E CB -0.774 28.961 29.700 0.058 0.000 0.744 177 E HN 0.575 nan 8.360 nan 0.000 0.451 178 A N 0.611 123.502 122.820 0.118 0.000 2.019 178 A HA -0.053 4.272 4.320 0.009 0.000 0.219 178 A C 2.273 180.014 177.584 0.262 0.000 1.164 178 A CA 1.793 53.925 52.037 0.158 0.000 0.644 178 A CB -0.605 18.465 19.000 0.115 0.000 0.805 178 A HN 0.270 nan 8.150 nan 0.000 0.449 179 A N -1.010 121.956 122.820 0.244 0.000 2.021 179 A HA 0.210 4.535 4.320 0.009 0.000 0.216 179 A C 1.834 179.720 177.584 0.503 0.000 1.163 179 A CA 1.011 53.279 52.037 0.385 0.000 0.676 179 A CB -0.358 18.770 19.000 0.213 0.000 0.818 179 A HN 0.351 nan 8.150 nan 0.000 0.453 180 L N 0.139 121.551 121.223 0.314 0.000 2.043 180 L HA -0.108 4.237 4.340 0.009 0.000 0.212 180 L C -0.580 176.345 176.870 0.092 0.000 1.075 180 L CA 2.166 57.135 54.840 0.216 0.000 0.752 180 L CB -1.594 40.544 42.059 0.133 0.000 0.891 180 L HN 0.219 nan 8.230 nan 0.000 0.432 181 P HA -0.118 nan 4.420 nan 0.000 0.225 181 P C 1.208 178.248 177.300 -0.433 0.000 1.148 181 P CA 1.243 64.204 63.100 -0.231 0.000 0.779 181 P CB -0.034 31.451 31.700 -0.358 0.000 0.780 182 F N -1.582 118.376 119.950 0.013 0.000 2.749 182 F HA 0.301 4.834 4.527 0.009 0.000 0.300 182 F C 1.868 177.460 175.800 -0.348 0.000 1.103 182 F CA -0.079 57.898 58.000 -0.039 0.000 1.342 182 F CB -0.428 38.647 39.000 0.125 0.000 1.098 182 F HN -0.145 nan 8.300 nan 0.000 0.586 183 G N 0.336 108.902 108.800 -0.390 0.000 2.606 183 G HA2 0.430 4.395 3.960 0.009 0.000 0.262 183 G HA3 0.430 4.395 3.960 0.009 0.000 0.262 183 G C -2.274 172.359 174.900 -0.444 0.000 1.394 183 G CA -0.963 43.547 45.100 -0.984 0.000 1.044 183 G HN -0.163 nan 8.290 nan 0.000 0.553 184 P HA 0.389 nan 4.420 nan 0.000 0.274 184 P C -1.273 175.723 177.300 -0.507 0.000 1.256 184 P CA -0.208 62.700 63.100 -0.319 0.000 0.795 184 P CB 0.821 32.472 31.700 -0.082 0.000 1.038 185 F N -0.759 119.217 119.950 0.044 0.000 2.523 185 F HA 0.262 4.795 4.527 0.010 0.000 0.329 185 F C 1.688 177.508 175.800 0.034 0.000 1.061 185 F CA -0.341 57.681 58.000 0.037 0.000 0.967 185 F CB 0.910 39.929 39.000 0.032 0.000 1.218 185 F HN 0.210 nan 8.300 nan 0.000 0.480 186 D N 0.669 121.196 120.400 0.210 0.000 2.213 186 D HA 0.044 4.690 4.640 0.009 0.000 0.205 186 D C -0.011 176.369 176.300 0.134 0.000 0.961 186 D CA 1.213 55.295 54.000 0.136 0.000 0.853 186 D CB 0.724 41.585 40.800 0.102 0.000 0.967 186 D HN 0.222 nan 8.370 nan 0.000 0.496 187 L N 0.855 122.164 121.223 0.143 0.000 2.431 187 L HA 0.382 4.728 4.340 0.009 0.000 0.266 187 L C -1.910 174.959 176.870 -0.001 0.000 0.978 187 L CA -0.881 53.997 54.840 0.063 0.000 0.822 187 L CB 2.478 44.568 42.059 0.052 0.000 1.310 187 L HN -0.207 nan 8.230 nan 0.000 0.409 188 L N 5.709 126.884 121.223 -0.080 0.000 2.333 188 L HA 0.724 5.070 4.340 0.009 0.000 0.280 188 L C -1.547 175.197 176.870 -0.210 0.000 1.004 188 L CA -0.292 54.430 54.840 -0.198 0.000 0.820 188 L CB 1.853 43.750 42.059 -0.271 0.000 1.247 188 L HN 0.407 nan 8.230 nan 0.000 0.416 189 V N 5.229 125.026 119.914 -0.195 0.000 2.495 189 V HA 0.946 5.072 4.120 0.009 0.000 0.298 189 V C -0.611 175.388 176.094 -0.158 0.000 1.031 189 V CA 0.209 62.413 62.300 -0.161 0.000 0.871 189 V CB 1.593 33.355 31.823 -0.102 0.000 0.988 189 V HN 1.123 nan 8.190 nan 0.000 0.432 190 A N 5.059 127.802 122.820 -0.130 0.000 2.651 190 A HA 0.516 4.841 4.320 0.009 0.000 0.290 190 A C -0.710 176.908 177.584 0.057 0.000 1.185 190 A CA -0.526 51.483 52.037 -0.047 0.000 0.746 190 A CB 0.573 19.543 19.000 -0.050 0.000 1.213 190 A HN 0.786 nan 8.150 nan 0.000 0.429 191 N N 3.473 122.155 118.700 -0.030 0.000 2.602 191 N HA 0.517 5.263 4.740 0.009 0.000 0.238 191 N C -0.157 175.268 175.510 -0.141 0.000 1.084 191 N CA 0.038 53.051 53.050 -0.062 0.000 0.952 191 N CB -0.143 38.265 38.487 -0.131 0.000 1.244 191 N HN 0.636 nan 8.380 nan 0.000 0.512 192 L N 2.033 123.197 121.223 -0.098 0.000 2.726 192 L HA 0.594 4.939 4.340 0.009 0.000 0.220 192 L C -0.672 176.158 176.870 -0.067 0.000 1.692 192 L CA -0.804 53.890 54.840 -0.244 0.000 2.831 192 L CB 0.126 41.838 42.059 -0.579 0.000 2.626 192 L HN 0.379 nan 8.230 nan 0.000 0.786 193 Y N -3.332 116.769 120.300 -0.333 0.000 2.638 193 Y HA 0.670 5.226 4.550 0.010 0.000 0.335 193 Y C 0.480 176.340 175.900 -0.066 0.000 1.155 193 Y CA -0.701 57.345 58.100 -0.090 0.000 1.046 193 Y CB 1.027 39.459 38.460 -0.046 0.000 1.303 193 Y HN 0.283 nan 8.280 nan 0.000 0.460 194 A N 0.770 123.725 122.820 0.225 0.000 1.892 194 A HA -0.193 4.132 4.320 0.009 0.000 0.218 194 A C 1.593 179.211 177.584 0.057 0.000 1.188 194 A CA 2.413 54.559 52.037 0.182 0.000 0.631 194 A CB -0.801 18.307 19.000 0.179 0.000 0.822 194 A HN 0.925 nan 8.150 nan 0.000 0.447 195 E N -0.731 119.520 120.200 0.085 0.000 2.110 195 E HA -0.143 4.212 4.350 0.009 0.000 0.193 195 E C 1.862 178.372 176.600 -0.149 0.000 0.988 195 E CA 1.093 57.513 56.400 0.033 0.000 0.804 195 E CB -0.305 29.498 29.700 0.172 0.000 0.745 195 E HN 0.523 nan 8.360 nan 0.000 0.458 196 L N 0.245 121.170 121.223 -0.497 0.000 2.044 196 L HA -0.115 4.231 4.340 0.009 0.000 0.205 196 L C 1.914 178.554 176.870 -0.384 0.000 1.075 196 L CA 1.851 56.329 54.840 -0.603 0.000 0.747 196 L CB -0.553 40.789 42.059 -1.196 0.000 0.903 196 L HN 0.202 nan 8.230 nan 0.000 0.435 197 H N -0.084 118.832 119.070 -0.257 0.000 2.352 197 H HA -0.091 4.471 4.556 0.009 0.000 0.299 197 H C 2.164 177.359 175.328 -0.221 0.000 1.097 197 H CA 1.501 57.470 56.048 -0.131 0.000 1.311 197 H CB -0.638 29.120 29.762 -0.007 0.000 1.377 197 H HN 0.494 nan 8.280 nan 0.000 0.504 198 A N 1.131 123.933 122.820 -0.029 0.000 1.908 198 A HA -0.133 4.192 4.320 0.009 0.000 0.218 198 A C 2.724 180.233 177.584 -0.126 0.000 1.181 198 A CA 2.070 54.067 52.037 -0.067 0.000 0.627 198 A CB -0.882 18.103 19.000 -0.025 0.000 0.818 198 A HN 0.457 nan 8.150 nan 0.000 0.445 199 A N -1.304 121.427 122.820 -0.149 0.000 1.930 199 A HA 0.085 4.411 4.320 0.009 0.000 0.217 199 A C 1.815 179.264 177.584 -0.224 0.000 1.175 199 A CA 1.556 53.502 52.037 -0.153 0.000 0.627 199 A CB -0.321 18.599 19.000 -0.132 0.000 0.815 199 A HN 0.393 nan 8.150 nan 0.000 0.443 200 L N -0.916 120.082 121.223 -0.375 0.000 2.567 200 L HA 0.246 4.591 4.340 0.009 0.000 0.225 200 L C 2.626 179.022 176.870 -0.790 0.000 1.119 200 L CA 0.833 55.322 54.840 -0.585 0.000 0.871 200 L CB -0.901 40.693 42.059 -0.774 0.000 1.036 200 L HN 0.374 nan 8.230 nan 0.000 0.459 201 A N 0.928 123.405 122.820 -0.572 0.000 1.927 201 A HA -0.167 4.158 4.320 0.009 0.000 0.220 201 A C -0.128 177.438 177.584 -0.029 0.000 1.185 201 A CA 2.011 53.852 52.037 -0.326 0.000 0.639 201 A CB -1.741 17.174 19.000 -0.142 0.000 0.820 201 A HN 0.339 nan 8.150 nan 0.000 0.451 202 P HA -0.073 nan 4.420 nan 0.000 0.219 202 P C 1.304 178.634 177.300 0.051 0.000 1.150 202 P CA 1.128 64.244 63.100 0.026 0.000 0.814 202 P CB -0.055 31.637 31.700 -0.014 0.000 0.787 203 R N -1.831 118.665 120.500 -0.006 0.000 2.153 203 R HA 0.007 4.352 4.340 0.009 0.000 0.218 203 R C 2.369 178.795 176.300 0.210 0.000 1.072 203 R CA 0.801 56.934 56.100 0.056 0.000 0.990 203 R CB -0.829 29.473 30.300 0.002 0.000 0.889 203 R HN 0.315 nan 8.270 nan 0.000 0.452 204 Y N 0.222 120.599 120.300 0.128 0.000 2.151 204 Y HA -0.324 4.231 4.550 0.009 0.000 0.284 204 Y C 2.631 178.730 175.900 0.332 0.000 1.166 204 Y CA 0.957 59.170 58.100 0.189 0.000 1.163 204 Y CB -0.105 38.412 38.460 0.096 0.000 0.974 204 Y HN 0.088 nan 8.280 nan 0.000 0.511 205 R N 0.995 121.790 120.500 0.492 0.000 2.073 205 R HA -0.226 4.120 4.340 0.009 0.000 0.234 205 R C 2.189 178.553 176.300 0.106 0.000 1.134 205 R CA 1.946 58.137 56.100 0.153 0.000 0.952 205 R CB -0.336 29.915 30.300 -0.082 0.000 0.850 205 R HN 0.388 nan 8.270 nan 0.000 0.433 206 E N -0.397 119.874 120.200 0.119 0.000 2.204 206 E HA -0.158 4.198 4.350 0.009 0.000 0.195 206 E C 1.454 178.133 176.600 0.132 0.000 0.990 206 E CA 1.040 57.495 56.400 0.092 0.000 0.821 206 E CB -0.022 29.725 29.700 0.079 0.000 0.750 206 E HN 0.514 nan 8.360 nan 0.000 0.477 207 A N 0.443 123.387 122.820 0.207 0.000 2.119 207 A HA 0.133 4.458 4.320 0.009 0.000 0.216 207 A C 0.900 178.662 177.584 0.296 0.000 1.152 207 A CA 0.184 52.388 52.037 0.279 0.000 0.708 207 A CB 0.056 19.248 19.000 0.320 0.000 0.805 207 A HN 0.158 nan 8.150 nan 0.000 0.460 208 L N 0.688 122.042 121.223 0.219 0.000 2.325 208 L HA 0.424 4.770 4.340 0.009 0.000 0.278 208 L C 0.209 177.140 176.870 0.102 0.000 1.023 208 L CA -1.197 53.756 54.840 0.188 0.000 0.811 208 L CB 1.926 44.108 42.059 0.204 0.000 1.249 208 L HN 0.187 nan 8.230 nan 0.000 0.431 209 V N 0.772 120.733 119.914 0.079 0.000 3.096 209 V HA 0.247 4.372 4.120 0.009 0.000 0.306 209 V C -2.284 173.828 176.094 0.031 0.000 1.088 209 V CA -1.596 60.725 62.300 0.035 0.000 1.129 209 V CB -0.377 31.459 31.823 0.022 0.000 1.014 209 V HN 0.563 nan 8.190 nan 0.000 0.486 210 P HA 0.304 nan 4.420 nan 0.000 0.265 210 P C 0.958 178.270 177.300 0.020 0.000 1.193 210 P CA 1.716 64.817 63.100 0.001 0.000 0.765 210 P CB 0.680 32.375 31.700 -0.008 0.000 0.823 211 G N 1.753 110.569 108.800 0.027 0.000 2.199 211 G HA2 -0.173 3.792 3.960 0.009 0.000 0.254 211 G HA3 -0.173 3.792 3.960 0.009 0.000 0.254 211 G C 0.656 175.598 174.900 0.070 0.000 0.982 211 G CA -0.166 44.961 45.100 0.046 0.000 0.632 211 G HN 0.888 nan 8.290 nan 0.000 0.529 212 G N -0.270 108.577 108.800 0.079 0.000 2.636 212 G HA2 0.503 4.468 3.960 0.009 0.000 0.246 212 G HA3 0.503 4.468 3.960 0.009 0.000 0.246 212 G C 0.083 175.059 174.900 0.126 0.000 1.216 212 G CA -0.284 44.879 45.100 0.104 0.000 0.854 212 G HN 0.391 nan 8.290 nan 0.000 0.572 213 R N -0.440 120.119 120.500 0.098 0.000 2.637 213 R HA 0.657 5.002 4.340 0.009 0.000 0.291 213 R C -0.503 175.798 176.300 0.003 0.000 0.963 213 R CA -0.808 55.319 56.100 0.044 0.000 0.901 213 R CB 1.881 32.151 30.300 -0.050 0.000 1.160 213 R HN 0.611 nan 8.270 nan 0.000 0.457 214 A N 3.590 126.388 122.820 -0.036 0.000 2.319 214 A HA 0.621 4.946 4.320 0.009 0.000 0.310 214 A C -0.622 176.836 177.584 -0.210 0.000 1.152 214 A CA -0.709 51.218 52.037 -0.183 0.000 0.783 214 A CB 0.746 19.534 19.000 -0.352 0.000 1.184 214 A HN 0.569 nan 8.150 nan 0.000 0.474 215 L N 3.744 124.823 121.223 -0.240 0.000 2.295 215 L HA 0.406 4.752 4.340 0.009 0.000 0.281 215 L C -1.236 175.508 176.870 -0.210 0.000 1.018 215 L CA -0.703 54.014 54.840 -0.206 0.000 0.841 215 L CB 1.082 43.043 42.059 -0.163 0.000 1.218 215 L HN 0.430 nan 8.230 nan 0.000 0.424 216 L N 2.808 123.901 121.223 -0.217 0.000 2.313 216 L HA 0.695 5.040 4.340 0.009 0.000 0.283 216 L C 0.272 177.046 176.870 -0.160 0.000 1.013 216 L CA 0.275 54.905 54.840 -0.350 0.000 0.816 216 L CB 1.537 43.212 42.059 -0.639 0.000 1.236 216 L HN 0.539 nan 8.230 nan 0.000 0.419 217 T N 0.643 115.201 114.554 0.007 0.000 2.590 217 T HA 0.614 4.970 4.350 0.009 0.000 0.282 217 T C 0.519 175.355 174.700 0.227 0.000 0.989 217 T CA 0.188 62.358 62.100 0.117 0.000 1.091 217 T CB 1.270 70.177 68.868 0.064 0.000 1.460 217 T HN 0.885 nan 8.240 nan 0.000 0.499 218 G N 0.735 109.617 108.800 0.135 0.000 2.143 218 G HA2 -0.175 3.791 3.960 0.009 0.000 0.248 218 G HA3 -0.175 3.791 3.960 0.009 0.000 0.248 218 G C 0.015 175.177 174.900 0.438 0.000 0.991 218 G CA 0.454 45.608 45.100 0.091 0.000 0.689 218 G HN 0.750 nan 8.290 nan 0.000 0.522 219 I N 1.113 121.983 120.570 0.501 0.000 2.321 219 I HA 0.372 4.547 4.170 0.009 0.000 0.291 219 I C 1.017 177.396 176.117 0.437 0.000 0.998 219 I CA -0.911 60.651 61.300 0.437 0.000 1.227 219 I CB 1.179 39.355 38.000 0.293 0.000 1.368 219 I HN -0.025 nan 8.210 nan 0.000 0.466 220 L N 7.168 128.521 121.223 0.217 0.000 2.453 220 L HA 0.055 4.400 4.340 0.009 0.000 0.272 220 L C 1.821 178.666 176.870 -0.041 0.000 1.182 220 L CA -0.015 54.737 54.840 -0.146 0.000 0.858 220 L CB 0.536 42.457 42.059 -0.229 0.000 1.120 220 L HN 0.694 nan 8.230 nan 0.000 0.474 221 K N 0.539 120.885 120.400 -0.091 0.000 2.152 221 K HA -0.187 4.139 4.320 0.009 0.000 0.206 221 K C 0.623 177.211 176.600 -0.019 0.000 1.048 221 K CA 1.579 57.852 56.287 -0.023 0.000 0.933 221 K CB -0.075 32.410 32.500 -0.025 0.000 0.721 221 K HN 0.539 nan 8.250 nan 0.000 0.447 222 D N 1.252 121.622 120.400 -0.050 0.000 2.264 222 D HA -0.081 4.564 4.640 0.009 0.000 0.208 222 D C 1.276 177.575 176.300 -0.001 0.000 0.966 222 D CA 0.953 54.936 54.000 -0.029 0.000 0.864 222 D CB 0.093 40.865 40.800 -0.047 0.000 0.933 222 D HN 0.406 nan 8.370 nan 0.000 0.499 223 R N -0.197 120.313 120.500 0.016 0.000 2.437 223 R HA 0.408 4.754 4.340 0.009 0.000 0.257 223 R C 1.721 178.061 176.300 0.067 0.000 0.927 223 R CA 0.187 56.314 56.100 0.044 0.000 1.078 223 R CB 0.529 30.866 30.300 0.062 0.000 1.161 223 R HN -0.026 nan 8.270 nan 0.000 0.529 224 A N 2.832 125.691 122.820 0.064 0.000 1.940 224 A HA -0.057 4.268 4.320 0.009 0.000 0.219 224 A C -0.518 177.109 177.584 0.072 0.000 1.176 224 A CA 1.117 53.202 52.037 0.079 0.000 0.631 224 A CB -1.058 17.986 19.000 0.072 0.000 0.814 224 A HN 0.100 nan 8.150 nan 0.000 0.446 225 P HA -0.169 nan 4.420 nan 0.000 0.217 225 P C 1.524 178.854 177.300 0.050 0.000 1.148 225 P CA 0.869 63.999 63.100 0.051 0.000 0.828 225 P CB -0.074 31.649 31.700 0.038 0.000 0.783 226 L N -0.886 120.367 121.223 0.050 0.000 2.083 226 L HA -0.126 4.219 4.340 0.009 0.000 0.209 226 L C 2.091 178.983 176.870 0.038 0.000 1.083 226 L CA 1.712 56.577 54.840 0.042 0.000 0.752 226 L CB -0.837 41.250 42.059 0.047 0.000 0.899 226 L HN -0.181 nan 8.230 nan 0.000 0.433 227 V N -0.561 119.387 119.914 0.056 0.000 2.379 227 V HA -0.187 3.938 4.120 0.009 0.000 0.245 227 V C 2.599 178.705 176.094 0.019 0.000 1.044 227 V CA 1.690 64.013 62.300 0.038 0.000 1.036 227 V CB -0.723 31.141 31.823 0.069 0.000 0.664 227 V HN 0.410 nan 8.190 nan 0.000 0.453 228 R N 0.431 120.980 120.500 0.081 0.000 2.081 228 R HA -0.222 4.123 4.340 0.009 0.000 0.235 228 R C 2.367 178.709 176.300 0.069 0.000 1.131 228 R CA 1.861 58.037 56.100 0.128 0.000 0.960 228 R CB -0.320 30.059 30.300 0.133 0.000 0.856 228 R HN 0.657 nan 8.270 nan 0.000 0.436 229 E N 1.153 121.380 120.200 0.045 0.000 2.077 229 E HA -0.158 4.198 4.350 0.009 0.000 0.193 229 E C 1.899 178.505 176.600 0.010 0.000 0.989 229 E CA 1.468 57.887 56.400 0.031 0.000 0.800 229 E CB -0.103 29.613 29.700 0.026 0.000 0.746 229 E HN 0.309 nan 8.360 nan 0.000 0.452 230 A N 0.778 123.590 122.820 -0.013 0.000 1.877 230 A HA -0.152 4.173 4.320 0.009 0.000 0.216 230 A C 2.248 179.801 177.584 -0.051 0.000 1.186 230 A CA 1.896 53.911 52.037 -0.036 0.000 0.620 230 A CB -0.484 18.484 19.000 -0.055 0.000 0.822 230 A HN 0.331 nan 8.150 nan 0.000 0.443 231 M N -0.376 119.137 119.600 -0.145 0.000 2.175 231 M HA -0.078 4.408 4.480 0.009 0.000 0.264 231 M C 2.518 178.828 176.300 0.016 0.000 1.063 231 M CA 1.478 56.631 55.300 -0.245 0.000 1.119 231 M CB -1.555 30.434 32.600 -1.019 0.000 1.377 231 M HN 0.489 nan 8.290 nan 0.000 0.415 232 A N 0.749 123.593 122.820 0.040 0.000 1.865 232 A HA -0.064 4.262 4.320 0.009 0.000 0.217 232 A C 2.463 180.089 177.584 0.070 0.000 1.191 232 A CA 2.161 54.255 52.037 0.094 0.000 0.623 232 A CB -1.602 17.451 19.000 0.088 0.000 0.826 232 A HN 0.501 nan 8.150 nan 0.000 0.444 233 G N -0.577 108.250 108.800 0.045 0.000 2.503 233 G HA2 -0.054 3.912 3.960 0.009 0.000 0.221 233 G HA3 -0.054 3.912 3.960 0.009 0.000 0.221 233 G C 1.502 176.423 174.900 0.035 0.000 1.131 233 G CA 1.465 46.583 45.100 0.031 0.000 0.756 233 G HN 1.010 nan 8.290 nan 0.000 0.572 234 A N -0.572 122.291 122.820 0.072 0.000 2.238 234 A HA 0.482 4.808 4.320 0.009 0.000 0.208 234 A C 1.948 179.527 177.584 -0.009 0.000 1.177 234 A CA 1.195 53.280 52.037 0.079 0.000 0.804 234 A CB -0.389 18.737 19.000 0.210 0.000 0.823 234 A HN 1.676 nan 8.150 nan 0.000 0.482 235 G N -1.901 106.904 108.800 0.008 0.000 2.141 235 G HA2 -0.234 3.732 3.960 0.009 0.000 0.231 235 G HA3 -0.234 3.732 3.960 0.009 0.000 0.231 235 G C -0.045 174.785 174.900 -0.116 0.000 0.984 235 G CA -0.030 45.026 45.100 -0.073 0.000 0.660 235 G HN 0.300 nan 8.290 nan 0.000 0.525 236 F N 1.181 121.136 119.950 0.008 0.000 2.418 236 F HA 0.529 5.062 4.527 0.010 0.000 0.341 236 F C 1.367 177.257 175.800 0.149 0.000 1.120 236 F CA -0.122 57.915 58.000 0.062 0.000 1.232 236 F CB 0.738 39.721 39.000 -0.028 0.000 1.175 236 F HN 0.291 nan 8.300 nan 0.000 0.569 237 R N 3.310 124.029 120.500 0.365 0.000 2.312 237 R HA 0.523 4.869 4.340 0.009 0.000 0.311 237 R C -3.095 173.390 176.300 0.308 0.000 1.004 237 R CA -1.946 54.312 56.100 0.262 0.000 0.902 237 R CB 0.746 31.137 30.300 0.151 0.000 1.073 237 R HN 0.200 nan 8.270 nan 0.000 0.457 238 P HA 0.091 nan 4.420 nan 0.000 0.276 238 P C -0.475 176.770 177.300 -0.091 0.000 1.230 238 P CA -0.230 62.827 63.100 -0.071 0.000 0.776 238 P CB 0.884 32.556 31.700 -0.048 0.000 0.888 239 L N 1.235 122.338 121.223 -0.199 0.000 2.731 239 L HA 0.409 4.754 4.340 0.009 0.000 0.199 239 L C 1.308 178.108 176.870 -0.118 0.000 1.976 239 L CA -0.863 53.927 54.840 -0.084 0.000 2.802 239 L CB -0.334 41.722 42.059 -0.005 0.000 2.882 239 L HN 0.344 nan 8.230 nan 0.000 0.651 240 E N 1.041 121.209 120.200 -0.054 0.000 2.371 240 E HA 0.165 4.521 4.350 0.009 0.000 0.257 240 E C -1.170 175.372 176.600 -0.097 0.000 1.134 240 E CA -0.172 56.201 56.400 -0.046 0.000 0.919 240 E CB 0.896 30.602 29.700 0.011 0.000 1.025 240 E HN 0.400 nan 8.360 nan 0.000 0.438 241 E N -0.359 119.805 120.200 -0.060 0.000 2.227 241 E HA 0.653 5.009 4.350 0.009 0.000 0.268 241 E C -1.097 175.502 176.600 -0.002 0.000 0.907 241 E CA -1.253 55.121 56.400 -0.044 0.000 0.786 241 E CB 2.061 31.741 29.700 -0.033 0.000 1.191 241 E HN 0.642 nan 8.360 nan 0.000 0.411 242 A N 1.182 124.013 122.820 0.019 0.000 2.435 242 A HA 0.829 5.154 4.320 0.009 0.000 0.304 242 A C -1.267 176.355 177.584 0.062 0.000 1.064 242 A CA -0.503 51.557 52.037 0.039 0.000 0.727 242 A CB 1.760 20.788 19.000 0.046 0.000 1.284 242 A HN 0.609 nan 8.150 nan 0.000 0.415 243 A N 0.914 123.775 122.820 0.067 0.000 2.454 243 A HA 0.854 5.180 4.320 0.009 0.000 0.302 243 A C -0.757 176.887 177.584 0.101 0.000 1.079 243 A CA -0.427 51.666 52.037 0.092 0.000 0.731 243 A CB 1.476 20.517 19.000 0.069 0.000 1.299 243 A HN 0.908 nan 8.150 nan 0.000 0.413 244 E N 0.965 121.252 120.200 0.145 0.000 2.287 244 E HA 0.483 4.838 4.350 0.009 0.000 0.274 244 E C 0.580 177.290 176.600 0.183 0.000 0.896 244 E CA 0.213 56.697 56.400 0.141 0.000 0.788 244 E CB 1.348 31.127 29.700 0.132 0.000 1.244 244 E HN 2.013 nan 8.360 nan 0.000 0.408 245 G N 4.112 112.980 108.800 0.113 0.000 2.622 245 G HA2 -0.358 3.607 3.960 0.009 0.000 0.307 245 G HA3 -0.358 3.607 3.960 0.009 0.000 0.307 245 G C 0.632 175.532 174.900 -0.001 0.000 1.226 245 G CA 0.508 45.655 45.100 0.078 0.000 0.997 245 G HN 0.632 nan 8.290 nan 0.000 0.551 246 E N 0.539 120.647 120.200 -0.154 0.000 2.489 246 E HA 0.120 4.476 4.350 0.009 0.000 0.193 246 E C 0.311 176.631 176.600 -0.466 0.000 1.057 246 E CA 0.309 56.474 56.400 -0.391 0.000 0.866 246 E CB 0.153 29.484 29.700 -0.616 0.000 0.916 246 E HN 0.426 nan 8.360 nan 0.000 0.500 247 W N -0.118 121.219 121.300 0.062 0.000 2.578 247 W HA 0.453 5.119 4.660 0.008 0.000 0.346 247 W C -0.089 176.469 176.519 0.065 0.000 1.075 247 W CA -0.776 56.619 57.345 0.084 0.000 1.233 247 W CB 1.220 30.747 29.460 0.112 0.000 1.358 247 W HN -0.370 nan 8.180 nan 0.000 0.574 248 V N 4.033 124.150 119.914 0.337 0.000 2.962 248 V HA 0.658 4.784 4.120 0.009 0.000 0.313 248 V C -1.471 174.730 176.094 0.178 0.000 1.099 248 V CA -1.387 61.032 62.300 0.199 0.000 0.971 248 V CB 2.002 33.900 31.823 0.124 0.000 1.028 248 V HN 0.506 nan 8.190 nan 0.000 0.430 249 L N 5.833 127.120 121.223 0.105 0.000 2.322 249 L HA 0.679 5.025 4.340 0.009 0.000 0.281 249 L C -1.463 175.407 176.870 0.001 0.000 1.014 249 L CA -0.506 54.365 54.840 0.051 0.000 0.815 249 L CB 1.483 43.566 42.059 0.039 0.000 1.247 249 L HN 0.642 nan 8.230 nan 0.000 0.421 250 L N 5.587 126.790 121.223 -0.033 0.000 2.325 250 L HA 0.727 5.073 4.340 0.009 0.000 0.281 250 L C -0.123 176.619 176.870 -0.214 0.000 1.004 250 L CA -0.539 54.232 54.840 -0.116 0.000 0.823 250 L CB 1.676 43.753 42.059 0.029 0.000 1.236 250 L HN 0.708 nan 8.230 nan 0.000 0.415 251 A N 3.402 125.998 122.820 -0.372 0.000 2.312 251 A HA 0.826 5.152 4.320 0.009 0.000 0.326 251 A C -1.450 175.793 177.584 -0.569 0.000 1.172 251 A CA -0.249 51.575 52.037 -0.355 0.000 0.821 251 A CB 0.672 19.509 19.000 -0.272 0.000 1.166 251 A HN 0.589 nan 8.150 nan 0.000 0.493 252 Y N -0.079 120.128 120.300 -0.155 0.000 2.524 252 Y HA 0.578 5.133 4.550 0.009 0.000 0.347 252 Y C 0.732 176.684 175.900 0.088 0.000 1.005 252 Y CA -0.389 57.698 58.100 -0.021 0.000 1.025 252 Y CB 2.454 40.854 38.460 -0.100 0.000 1.275 252 Y HN 0.877 nan 8.280 nan 0.000 0.460 253 G N 1.355 110.353 108.800 0.331 0.000 2.389 253 G HA2 0.639 4.605 3.960 0.009 0.000 0.328 253 G HA3 0.639 4.605 3.960 0.009 0.000 0.328 253 G C -1.106 173.976 174.900 0.303 0.000 1.133 253 G CA -0.615 44.644 45.100 0.265 0.000 0.891 253 G HN 0.604 nan 8.290 nan 0.000 0.485 254 R N 0.000 120.597 120.500 0.161 0.000 2.786 254 R HA 0.000 4.346 4.340 0.009 0.000 0.208 254 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 254 R CB 0.000 30.301 30.300 0.002 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535