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 3bhd_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQGLIEVERK FLPGPGTEER LQELGGTLEY RVTFRDTYYD TPELSLXQAD DATA SEQUENCE HWLRRREDSG WELKCPGAAG VLGPHTEYKE LTAEPTIVAQ LCKVLRAXXX DATA SEQUENCE GAGDVAAVLG PLGLQEVASF VTKRSAWKLV LLGADEEEPQ LRVDLDTADF DATA SEQUENCE GYAVGEVEAL VHEEAEVPTA LEKIHRLSSX LGVPAQETAP AKLIVYLQRF DATA SEQUENCE RPQDYQRLLE VNS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.772 177.584 0.313 0.000 1.274 2 A CA 0.000 52.154 52.037 0.194 0.000 0.836 2 A CB 0.000 19.057 19.000 0.094 0.000 0.831 3 Q N 0.015 119.911 119.800 0.161 0.000 2.061 3 Q HA 0.388 4.718 4.340 -0.017 0.000 0.195 3 Q C 0.920 176.737 176.000 -0.306 0.000 0.967 3 Q CA 1.472 57.278 55.803 0.004 0.000 0.829 3 Q CB 0.298 29.031 28.738 -0.009 0.000 0.900 3 Q HN 1.514 nan 8.270 nan 0.000 0.450 4 G N 0.042 108.517 108.800 -0.542 0.000 2.640 4 G HA2 -0.142 3.807 3.960 -0.017 0.000 0.686 4 G HA3 -0.142 3.807 3.960 -0.017 0.000 0.686 4 G C -0.512 174.210 174.900 -0.297 0.000 1.229 4 G CA -0.409 44.185 45.100 -0.843 0.000 0.796 4 G HN 0.198 nan 8.290 nan 0.000 0.654 5 L N 1.058 122.167 121.223 -0.191 0.000 2.513 5 L HA 0.451 4.780 4.340 -0.017 0.000 0.222 5 L C 1.117 177.966 176.870 -0.036 0.000 1.096 5 L CA 0.780 55.581 54.840 -0.066 0.000 0.857 5 L CB -0.406 41.642 42.059 -0.019 0.000 1.026 5 L HN 0.518 nan 8.230 nan 0.000 0.469 6 I N 1.093 121.630 120.570 -0.055 0.000 2.312 6 I HA 0.142 4.301 4.170 -0.017 0.000 0.290 6 I C 0.364 176.479 176.117 -0.003 0.000 1.008 6 I CA -0.175 61.118 61.300 -0.011 0.000 1.226 6 I CB 1.605 39.600 38.000 -0.008 0.000 1.371 6 I HN 0.063 nan 8.210 nan 0.000 0.468 7 E N 6.916 127.142 120.200 0.042 0.000 2.167 7 E HA 0.410 4.749 4.350 -0.017 0.000 0.284 7 E C -1.426 175.210 176.600 0.059 0.000 1.016 7 E CA -0.543 55.895 56.400 0.062 0.000 0.817 7 E CB 1.304 31.073 29.700 0.116 0.000 1.080 7 E HN 0.372 nan 8.360 nan 0.000 0.397 8 V N 5.034 124.969 119.914 0.034 0.000 2.459 8 V HA 0.402 4.511 4.120 -0.017 0.000 0.295 8 V C -0.276 175.847 176.094 0.048 0.000 1.029 8 V CA -0.513 61.799 62.300 0.019 0.000 0.874 8 V CB 1.269 33.083 31.823 -0.015 0.000 0.985 8 V HN 0.843 nan 8.190 nan 0.000 0.438 9 E N 3.996 124.240 120.200 0.073 0.000 2.433 9 E HA 0.720 5.060 4.350 -0.017 0.000 0.278 9 E C -1.226 175.459 176.600 0.142 0.000 0.976 9 E CA -1.257 55.210 56.400 0.112 0.000 0.793 9 E CB 2.625 32.412 29.700 0.145 0.000 1.311 9 E HN 0.405 nan 8.360 nan 0.000 0.460 10 R N 1.803 122.405 120.500 0.169 0.000 2.510 10 R HA 0.289 4.618 4.340 -0.017 0.000 0.294 10 R C -1.274 175.177 176.300 0.251 0.000 1.056 10 R CA -0.562 55.660 56.100 0.204 0.000 0.918 10 R CB 1.526 31.952 30.300 0.209 0.000 1.187 10 R HN 0.660 nan 8.270 nan 0.000 0.437 11 K N 3.858 124.385 120.400 0.212 0.000 2.118 11 K HA 0.396 4.705 4.320 -0.017 0.000 0.264 11 K C -0.251 176.511 176.600 0.271 0.000 1.000 11 K CA -0.198 56.198 56.287 0.181 0.000 0.929 11 K CB 0.775 33.321 32.500 0.078 0.000 1.021 11 K HN 0.429 nan 8.250 nan 0.000 0.463 12 F N -1.373 118.584 119.950 0.012 0.000 2.745 12 F HA 0.478 5.009 4.527 0.007 0.000 0.316 12 F C -1.831 173.955 175.800 -0.023 0.000 1.155 12 F CA -1.450 56.550 58.000 -0.000 0.000 0.937 12 F CB 0.774 39.770 39.000 -0.007 0.000 1.361 12 F HN 0.156 nan 8.300 nan 0.000 0.472 13 L N 2.816 124.084 121.223 0.074 0.000 2.280 13 L HA 0.550 4.879 4.340 -0.017 0.000 0.287 13 L C -2.442 174.450 176.870 0.035 0.000 1.023 13 L CA -1.788 53.015 54.840 -0.061 0.000 0.819 13 L CB 1.287 43.358 42.059 0.021 0.000 1.212 13 L HN 0.404 nan 8.230 nan 0.000 0.420 14 P HA 0.306 nan 4.420 nan 0.000 0.274 14 P C -0.157 177.163 177.300 0.032 0.000 1.231 14 P CA -0.252 62.861 63.100 0.023 0.000 0.790 14 P CB 1.134 32.767 31.700 -0.112 0.000 0.951 15 G N 0.873 109.709 108.800 0.060 0.000 2.816 15 G HA2 0.475 4.425 3.960 -0.017 0.000 0.288 15 G HA3 0.475 4.425 3.960 -0.017 0.000 0.288 15 G C -1.938 172.966 174.900 0.006 0.000 1.334 15 G CA -1.190 43.923 45.100 0.023 0.000 0.978 15 G HN 0.235 nan 8.290 nan 0.000 0.493 16 P HA -0.035 nan 4.420 nan 0.000 0.218 16 P C 1.454 178.744 177.300 -0.017 0.000 1.148 16 P CA 1.579 64.675 63.100 -0.007 0.000 0.822 16 P CB 0.147 31.844 31.700 -0.006 0.000 0.784 17 G N -1.071 107.715 108.800 -0.024 0.000 3.042 17 G HA2 -0.008 3.941 3.960 -0.017 0.000 0.212 17 G HA3 -0.008 3.941 3.960 -0.017 0.000 0.212 17 G C 1.231 176.087 174.900 -0.073 0.000 1.166 17 G CA 0.308 45.382 45.100 -0.042 0.000 0.767 17 G HN 0.155 nan 8.290 nan 0.000 0.546 18 T N 1.128 115.643 114.554 -0.065 0.000 2.652 18 T HA -0.143 4.197 4.350 -0.017 0.000 0.267 18 T C 2.103 176.660 174.700 -0.239 0.000 1.039 18 T CA 1.585 63.624 62.100 -0.101 0.000 1.153 18 T CB -0.121 68.754 68.868 0.012 0.000 0.863 18 T HN 0.450 nan 8.240 nan 0.000 0.428 19 E N 0.552 120.589 120.200 -0.272 0.000 2.106 19 E HA -0.140 4.199 4.350 -0.017 0.000 0.192 19 E C 2.313 178.679 176.600 -0.390 0.000 0.984 19 E CA 0.899 56.986 56.400 -0.521 0.000 0.806 19 E CB -0.100 29.441 29.700 -0.265 0.000 0.750 19 E HN 0.599 nan 8.360 nan 0.000 0.458 20 E N 1.220 121.313 120.200 -0.179 0.000 2.110 20 E HA -0.180 4.160 4.350 -0.017 0.000 0.193 20 E C 2.052 178.576 176.600 -0.126 0.000 0.988 20 E CA 0.894 57.231 56.400 -0.106 0.000 0.804 20 E CB 0.155 29.824 29.700 -0.053 0.000 0.745 20 E HN 0.087 nan 8.360 nan 0.000 0.458 21 R N -0.033 120.377 120.500 -0.150 0.000 2.092 21 R HA -0.048 4.281 4.340 -0.017 0.000 0.231 21 R C 2.543 178.745 176.300 -0.163 0.000 1.119 21 R CA 0.994 57.015 56.100 -0.132 0.000 0.970 21 R CB -0.225 29.997 30.300 -0.129 0.000 0.864 21 R HN 0.249 nan 8.270 nan 0.000 0.440 22 L N 0.802 121.861 121.223 -0.274 0.000 2.012 22 L HA -0.257 4.073 4.340 -0.017 0.000 0.210 22 L C 2.563 179.333 176.870 -0.166 0.000 1.073 22 L CA 1.573 56.230 54.840 -0.305 0.000 0.748 22 L CB -0.415 41.250 42.059 -0.656 0.000 0.891 22 L HN 0.268 nan 8.230 nan 0.000 0.431 23 Q N -0.327 119.378 119.800 -0.158 0.000 2.084 23 Q HA -0.229 4.100 4.340 -0.017 0.000 0.202 23 Q C 2.065 178.078 176.000 0.021 0.000 0.978 23 Q CA 1.500 57.324 55.803 0.034 0.000 0.844 23 Q CB -0.088 28.697 28.738 0.079 0.000 0.898 23 Q HN 0.562 nan 8.270 nan 0.000 0.426 24 E N 0.388 120.576 120.200 -0.021 0.000 2.268 24 E HA -0.111 4.228 4.350 -0.017 0.000 0.195 24 E C 1.642 178.235 176.600 -0.012 0.000 0.995 24 E CA 0.498 56.890 56.400 -0.013 0.000 0.836 24 E CB 0.069 29.753 29.700 -0.027 0.000 0.763 24 E HN 0.329 nan 8.360 nan 0.000 0.491 25 L N -0.540 120.670 121.223 -0.022 0.000 2.599 25 L HA 0.097 4.426 4.340 -0.017 0.000 0.230 25 L C 1.404 178.280 176.870 0.010 0.000 1.141 25 L CA 0.459 55.291 54.840 -0.014 0.000 0.877 25 L CB 0.154 42.194 42.059 -0.032 0.000 1.009 25 L HN 0.296 nan 8.230 nan 0.000 0.447 26 G N -0.523 108.295 108.800 0.030 0.000 2.176 26 G HA2 -0.205 3.744 3.960 -0.017 0.000 0.232 26 G HA3 -0.205 3.744 3.960 -0.017 0.000 0.232 26 G C 0.581 175.532 174.900 0.085 0.000 0.986 26 G CA -0.302 44.828 45.100 0.051 0.000 0.643 26 G HN 0.487 nan 8.290 nan 0.000 0.522 27 G N 0.239 109.104 108.800 0.108 0.000 2.491 27 G HA2 0.609 4.559 3.960 -0.017 0.000 0.242 27 G HA3 0.609 4.559 3.960 -0.017 0.000 0.242 27 G C 0.386 175.491 174.900 0.342 0.000 1.266 27 G CA 1.124 46.347 45.100 0.204 0.000 0.844 27 G HN 1.429 nan 8.290 nan 0.000 0.571 28 T N -0.798 113.938 114.554 0.302 0.000 2.893 28 T HA 0.490 4.829 4.350 -0.017 0.000 0.291 28 T C -0.423 174.158 174.700 -0.199 0.000 1.028 28 T CA -0.934 61.238 62.100 0.120 0.000 0.995 28 T CB 1.840 70.713 68.868 0.007 0.000 1.051 28 T HN 0.448 nan 8.240 nan 0.000 0.470 29 L N 2.382 123.135 121.223 -0.783 0.000 2.363 29 L HA 0.365 4.694 4.340 -0.017 0.000 0.286 29 L C 1.357 177.876 176.870 -0.586 0.000 1.106 29 L CA 0.176 54.279 54.840 -1.229 0.000 0.859 29 L CB -0.232 40.992 42.059 -1.391 0.000 1.223 29 L HN 0.990 nan 8.230 nan 0.000 0.446 30 E N 4.337 124.233 120.200 -0.507 0.000 2.072 30 E HA -0.058 4.281 4.350 -0.017 0.000 0.190 30 E C -0.779 175.714 176.600 -0.178 0.000 0.982 30 E CA 1.088 57.308 56.400 -0.300 0.000 0.803 30 E CB 0.245 29.780 29.700 -0.276 0.000 0.755 30 E HN 0.696 nan 8.360 nan 0.000 0.453 31 Y N -2.981 117.214 120.300 -0.175 0.000 2.741 31 Y HA 0.515 5.057 4.550 -0.013 0.000 0.339 31 Y C -1.313 174.515 175.900 -0.120 0.000 1.226 31 Y CA -1.448 56.577 58.100 -0.126 0.000 1.072 31 Y CB 0.673 39.091 38.460 -0.069 0.000 1.331 31 Y HN -0.353 nan 8.280 nan 0.000 0.453 32 R N 1.561 122.156 120.500 0.158 0.000 2.437 32 R HA 0.762 5.092 4.340 -0.017 0.000 0.310 32 R C -1.666 174.747 176.300 0.189 0.000 0.955 32 R CA -1.110 55.064 56.100 0.123 0.000 0.851 32 R CB 2.448 32.767 30.300 0.031 0.000 1.161 32 R HN 0.689 nan 8.270 nan 0.000 0.446 33 V N 2.145 122.196 119.914 0.228 0.000 3.007 33 V HA 0.551 4.661 4.120 -0.017 0.000 0.311 33 V C -0.546 175.634 176.094 0.143 0.000 1.120 33 V CA -0.429 61.982 62.300 0.185 0.000 0.980 33 V CB 2.578 34.536 31.823 0.225 0.000 1.033 33 V HN 0.943 nan 8.190 nan 0.000 0.429 34 T N 2.763 117.366 114.554 0.081 0.000 2.918 34 T HA 0.865 5.205 4.350 -0.017 0.000 0.286 34 T C -0.868 173.884 174.700 0.086 0.000 1.026 34 T CA -0.488 61.600 62.100 -0.020 0.000 1.031 34 T CB 1.488 70.317 68.868 -0.064 0.000 1.046 34 T HN 1.264 nan 8.240 nan 0.000 0.479 35 F N -0.939 118.998 119.950 -0.022 0.000 2.628 35 F HA 0.700 5.216 4.527 -0.019 0.000 0.309 35 F C -0.770 174.981 175.800 -0.082 0.000 1.108 35 F CA -1.437 56.528 58.000 -0.059 0.000 0.971 35 F CB 1.746 40.706 39.000 -0.067 0.000 1.279 35 F HN 0.780 nan 8.300 nan 0.000 0.441 36 R N 2.194 122.739 120.500 0.075 0.000 2.338 36 R HA 0.439 4.769 4.340 -0.017 0.000 0.317 36 R C -1.725 174.527 176.300 -0.079 0.000 0.968 36 R CA -0.477 55.594 56.100 -0.049 0.000 0.849 36 R CB 0.953 31.222 30.300 -0.052 0.000 1.128 36 R HN 0.783 nan 8.270 nan 0.000 0.448 37 D N 2.235 122.497 120.400 -0.231 0.000 2.350 37 D HA 0.299 4.929 4.640 -0.017 0.000 0.245 37 D C -0.934 175.129 176.300 -0.396 0.000 1.036 37 D CA -0.153 53.633 54.000 -0.357 0.000 0.848 37 D CB 2.427 42.952 40.800 -0.460 0.000 1.307 37 D HN 0.387 nan 8.370 nan 0.000 0.469 38 T N 1.939 116.274 114.554 -0.365 0.000 2.786 38 T HA 0.380 4.719 4.350 -0.017 0.000 0.283 38 T C -0.634 173.886 174.700 -0.300 0.000 0.992 38 T CA -0.440 61.495 62.100 -0.275 0.000 0.954 38 T CB 0.403 69.151 68.868 -0.200 0.000 0.934 38 T HN 0.111 nan 8.240 nan 0.000 0.440 39 Y N 1.651 121.802 120.300 -0.247 0.000 2.387 39 Y HA 0.591 5.130 4.550 -0.019 0.000 0.330 39 Y C -0.410 175.332 175.900 -0.264 0.000 1.133 39 Y CA -0.815 57.245 58.100 -0.067 0.000 1.152 39 Y CB 1.298 39.775 38.460 0.027 0.000 1.215 39 Y HN 0.579 nan 8.280 nan 0.000 0.466 40 Y N 0.891 121.370 120.300 0.297 0.000 2.499 40 Y HA 0.483 5.022 4.550 -0.018 0.000 0.347 40 Y C -0.385 175.613 175.900 0.164 0.000 0.987 40 Y CA -0.869 57.359 58.100 0.215 0.000 1.044 40 Y CB 2.067 40.670 38.460 0.238 0.000 1.245 40 Y HN 0.564 nan 8.280 nan 0.000 0.461 41 D N -0.521 120.021 120.400 0.237 0.000 2.671 41 D HA 0.201 4.831 4.640 -0.017 0.000 0.273 41 D C -0.924 175.437 176.300 0.102 0.000 1.264 41 D CA -0.375 53.704 54.000 0.131 0.000 0.788 41 D CB 1.969 42.809 40.800 0.067 0.000 1.324 41 D HN 0.534 nan 8.370 nan 0.000 0.424 42 T N -1.366 113.220 114.554 0.054 0.000 2.813 42 T HA 0.353 4.692 4.350 -0.017 0.000 0.297 42 T C -1.732 172.989 174.700 0.035 0.000 1.036 42 T CA -0.841 61.282 62.100 0.039 0.000 1.044 42 T CB 0.991 69.867 68.868 0.013 0.000 0.993 42 T HN 0.124 nan 8.240 nan 0.000 0.535 43 P HA -0.022 nan 4.420 nan 0.000 0.221 43 P C 0.738 178.049 177.300 0.018 0.000 1.145 43 P CA 0.947 64.064 63.100 0.030 0.000 0.795 43 P CB -0.040 31.676 31.700 0.026 0.000 0.775 44 E N -0.811 119.394 120.200 0.008 0.000 2.489 44 E HA 0.145 4.484 4.350 -0.017 0.000 0.193 44 E C 0.560 177.154 176.600 -0.011 0.000 1.057 44 E CA -0.098 56.300 56.400 -0.002 0.000 0.866 44 E CB -0.575 29.119 29.700 -0.008 0.000 0.916 44 E HN 0.066 nan 8.360 nan 0.000 0.500 45 L N 0.532 121.751 121.223 -0.007 0.000 3.634 45 L HA -0.321 4.009 4.340 -0.017 0.000 0.423 45 L C 0.886 177.725 176.870 -0.050 0.000 1.253 45 L CA 0.089 54.913 54.840 -0.027 0.000 0.885 45 L CB -2.273 39.770 42.059 -0.027 0.000 1.789 45 L HN 0.134 nan 8.230 nan 0.000 0.904 46 S N -0.719 114.956 115.700 -0.042 0.000 2.382 46 S HA -0.008 4.452 4.470 -0.017 0.000 0.228 46 S C 1.212 175.757 174.600 -0.091 0.000 1.027 46 S CA 0.884 59.049 58.200 -0.059 0.000 0.991 46 S CB 0.014 63.183 63.200 -0.053 0.000 0.823 46 S HN 0.391 nan 8.310 nan 0.000 0.469 50 A N 1.261 124.069 122.820 -0.020 0.000 2.302 50 A HA 0.144 4.454 4.320 -0.017 0.000 0.219 50 A C 0.235 177.961 177.584 0.236 0.000 1.243 50 A CA 0.918 52.997 52.037 0.071 0.000 0.856 50 A CB -0.137 18.840 19.000 -0.038 0.000 0.893 50 A HN 0.376 nan 8.150 nan 0.000 0.491 51 D N -0.849 119.616 120.400 0.109 0.000 2.772 51 D HA -0.177 4.453 4.640 -0.017 0.000 0.233 51 D C -0.436 176.035 176.300 0.284 0.000 1.143 51 D CA 1.046 55.180 54.000 0.223 0.000 0.700 51 D CB -1.926 39.057 40.800 0.304 0.000 1.076 51 D HN 0.689 nan 8.370 nan 0.000 0.430 52 H N -0.970 117.996 119.070 -0.173 0.000 2.472 52 H HA 0.663 5.209 4.556 -0.015 0.000 0.338 52 H C -0.506 174.588 175.328 -0.390 0.000 1.133 52 H CA -0.228 55.784 56.048 -0.060 0.000 1.216 52 H CB 0.753 30.514 29.762 -0.001 0.000 1.497 52 H HN 0.066 nan 8.280 nan 0.000 0.500 53 W N 3.803 125.217 121.300 0.191 0.000 2.756 53 W HA 0.391 5.044 4.660 -0.012 0.000 0.333 53 W C -1.317 175.340 176.519 0.231 0.000 1.025 53 W CA -0.660 56.814 57.345 0.215 0.000 1.246 53 W CB 1.105 30.644 29.460 0.132 0.000 1.358 53 W HN 0.297 nan 8.180 nan 0.000 0.444 54 L N 6.196 127.686 121.223 0.445 0.000 2.319 54 L HA 0.715 5.044 4.340 -0.017 0.000 0.281 54 L C -0.367 176.728 176.870 0.375 0.000 1.005 54 L CA -0.783 54.285 54.840 0.381 0.000 0.828 54 L CB 0.413 42.674 42.059 0.337 0.000 1.227 54 L HN 0.421 nan 8.230 nan 0.000 0.415 55 R N 4.577 125.203 120.500 0.211 0.000 2.698 55 R HA 0.554 4.883 4.340 -0.017 0.000 0.275 55 R C -1.608 174.605 176.300 -0.146 0.000 1.001 55 R CA -0.795 55.233 56.100 -0.121 0.000 0.896 55 R CB 1.349 31.130 30.300 -0.865 0.000 1.218 55 R HN 0.764 nan 8.270 nan 0.000 0.462 56 R N 2.141 122.368 120.500 -0.456 0.000 2.346 56 R HA 0.380 4.710 4.340 -0.017 0.000 0.311 56 R C -0.740 175.267 176.300 -0.488 0.000 0.983 56 R CA -0.650 54.951 56.100 -0.831 0.000 0.880 56 R CB 1.141 30.654 30.300 -1.311 0.000 1.100 56 R HN 0.762 nan 8.270 nan 0.000 0.453 57 R N 3.063 123.326 120.500 -0.394 0.000 2.294 57 R HA 0.095 4.425 4.340 -0.017 0.000 0.319 57 R C -0.611 175.557 176.300 -0.221 0.000 0.984 57 R CA -0.428 55.515 56.100 -0.261 0.000 0.861 57 R CB 1.097 31.259 30.300 -0.231 0.000 1.104 57 R HN 0.662 nan 8.270 nan 0.000 0.451 58 E N 3.372 123.478 120.200 -0.157 0.000 2.529 58 E HA -0.157 4.183 4.350 -0.017 0.000 0.259 58 E C -0.540 176.001 176.600 -0.098 0.000 0.966 58 E CA 0.575 56.903 56.400 -0.120 0.000 0.937 58 E CB 0.352 30.006 29.700 -0.076 0.000 0.923 58 E HN 0.695 nan 8.360 nan 0.000 0.468 59 D N 2.026 122.369 120.400 -0.095 0.000 3.059 59 D HA -0.216 4.413 4.640 -0.017 0.000 0.220 59 D C 0.237 176.485 176.300 -0.087 0.000 1.169 59 D CA 1.349 55.303 54.000 -0.076 0.000 0.902 59 D CB -1.392 39.373 40.800 -0.057 0.000 1.116 59 D HN 0.340 nan 8.370 nan 0.000 0.417 60 S N -1.882 113.750 115.700 -0.114 0.000 3.472 60 S HA 0.542 5.002 4.470 -0.017 0.000 0.247 60 S C 0.764 175.296 174.600 -0.113 0.000 1.084 60 S CA 1.651 59.782 58.200 -0.115 0.000 0.795 60 S CB 1.206 64.322 63.200 -0.141 0.000 0.892 60 S HN 1.012 nan 8.310 nan 0.000 0.513 61 G N 0.013 108.709 108.800 -0.173 0.000 2.315 61 G HA2 0.062 4.012 3.960 -0.017 0.000 0.296 61 G HA3 0.062 4.012 3.960 -0.017 0.000 0.296 61 G C -1.819 172.950 174.900 -0.217 0.000 1.289 61 G CA -0.572 44.426 45.100 -0.170 0.000 0.996 61 G HN 0.374 nan 8.290 nan 0.000 0.487 62 W N 0.885 122.151 121.300 -0.056 0.000 2.313 62 W HA 0.655 5.304 4.660 -0.019 0.000 0.328 62 W C 0.596 177.086 176.519 -0.049 0.000 1.197 62 W CA 0.183 57.495 57.345 -0.055 0.000 1.235 62 W CB 1.445 30.873 29.460 -0.053 0.000 1.158 62 W HN 0.724 nan 8.180 nan 0.000 0.578 63 E N 2.161 122.507 120.200 0.243 0.000 2.321 63 E HA 0.445 4.785 4.350 -0.017 0.000 0.278 63 E C -2.145 174.564 176.600 0.182 0.000 0.902 63 E CA -1.030 55.460 56.400 0.149 0.000 0.758 63 E CB 1.679 31.407 29.700 0.047 0.000 1.213 63 E HN 0.369 nan 8.360 nan 0.000 0.426 64 L N 3.847 125.161 121.223 0.152 0.000 2.319 64 L HA 0.483 4.813 4.340 -0.017 0.000 0.281 64 L C -1.274 175.681 176.870 0.142 0.000 1.005 64 L CA -0.335 54.608 54.840 0.172 0.000 0.828 64 L CB 1.127 43.278 42.059 0.155 0.000 1.227 64 L HN 0.435 nan 8.230 nan 0.000 0.415 65 K N 4.909 125.406 120.400 0.163 0.000 2.227 65 K HA 0.524 4.833 4.320 -0.017 0.000 0.280 65 K C -1.078 175.617 176.600 0.158 0.000 1.041 65 K CA -0.474 55.888 56.287 0.125 0.000 0.905 65 K CB 0.811 33.256 32.500 -0.090 0.000 1.068 65 K HN 0.604 nan 8.250 nan 0.000 0.470 66 C N 4.056 123.424 119.300 0.114 0.000 2.456 66 C HA 0.447 4.896 4.460 -0.017 0.000 0.325 66 C C -2.380 172.656 174.990 0.077 0.000 1.217 66 C CA -2.231 56.684 59.018 -0.173 0.000 1.687 66 C CB 1.020 28.668 27.740 -0.153 0.000 2.270 66 C HN 0.615 nan 8.230 nan 0.000 0.499 67 P HA 0.164 nan 4.420 nan 0.000 0.267 67 P C 0.608 177.871 177.300 -0.063 0.000 1.205 67 P CA 0.633 63.681 63.100 -0.087 0.000 0.765 67 P CB 0.411 32.083 31.700 -0.048 0.000 0.828 68 G N 2.401 111.143 108.800 -0.098 0.000 2.623 68 G HA2 0.165 4.115 3.960 -0.017 0.000 0.214 68 G HA3 0.165 4.115 3.960 -0.017 0.000 0.214 68 G C 0.650 175.526 174.900 -0.039 0.000 1.138 68 G CA 0.447 45.520 45.100 -0.046 0.000 0.794 68 G HN 0.639 nan 8.290 nan 0.000 0.535 69 A N -0.172 122.611 122.820 -0.061 0.000 3.106 69 A HA 0.754 5.063 4.320 -0.017 0.000 0.227 69 A C 0.525 178.090 177.584 -0.032 0.000 0.920 69 A CA 0.256 52.271 52.037 -0.037 0.000 1.088 69 A CB -0.172 18.805 19.000 -0.039 0.000 1.233 69 A HN 0.814 nan 8.150 nan 0.000 0.503 70 A N -0.089 122.721 122.820 -0.017 0.000 2.566 70 A HA 0.446 4.755 4.320 -0.017 0.000 0.245 70 A C 1.712 179.302 177.584 0.009 0.000 1.056 70 A CA 1.185 53.224 52.037 0.002 0.000 0.757 70 A CB -0.474 18.548 19.000 0.038 0.000 0.979 70 A HN 2.326 nan 8.150 nan 0.000 0.508 71 G N 0.893 109.698 108.800 0.009 0.000 2.205 71 G HA2 -0.250 3.699 3.960 -0.017 0.000 0.261 71 G HA3 -0.250 3.699 3.960 -0.017 0.000 0.261 71 G C 0.693 175.598 174.900 0.009 0.000 0.980 71 G CA 0.749 45.857 45.100 0.012 0.000 0.632 71 G HN 1.375 nan 8.290 nan 0.000 0.533 72 V N -0.024 119.891 119.914 0.002 0.000 2.911 72 V HA 0.451 4.560 4.120 -0.017 0.000 0.237 72 V C 1.243 177.338 176.094 0.002 0.000 1.156 72 V CA 0.884 63.186 62.300 0.003 0.000 1.180 72 V CB 0.241 32.064 31.823 0.000 0.000 0.932 72 V HN 0.264 nan 8.190 nan 0.000 0.483 73 L N 0.801 122.017 121.223 -0.011 0.000 2.325 73 L HA 0.694 5.023 4.340 -0.017 0.000 0.278 73 L C 0.808 177.668 176.870 -0.018 0.000 1.023 73 L CA -0.447 54.385 54.840 -0.013 0.000 0.811 73 L CB 1.383 43.420 42.059 -0.037 0.000 1.249 73 L HN 0.310 nan 8.230 nan 0.000 0.431 74 G N 2.425 111.229 108.800 0.008 0.000 2.664 74 G HA2 0.250 4.199 3.960 -0.017 0.000 0.242 74 G HA3 0.250 4.199 3.960 -0.017 0.000 0.242 74 G C -2.340 172.550 174.900 -0.016 0.000 1.225 74 G CA -0.632 44.480 45.100 0.020 0.000 0.849 74 G HN 0.380 nan 8.290 nan 0.000 0.581 75 P HA -0.000 nan 4.420 nan 0.000 0.270 75 P C -0.278 176.972 177.300 -0.082 0.000 1.227 75 P CA 0.229 63.241 63.100 -0.147 0.000 0.788 75 P CB 0.245 31.805 31.700 -0.234 0.000 0.926 76 H N -1.785 117.430 119.070 0.242 0.000 2.862 76 H HA -0.101 4.443 4.556 -0.020 0.000 0.290 76 H C 0.400 175.815 175.328 0.145 0.000 1.211 76 H CA 1.209 57.421 56.048 0.273 0.000 1.140 76 H CB -2.679 27.198 29.762 0.192 0.000 1.341 76 H HN 0.442 nan 8.280 nan 0.000 0.392 77 T N -1.273 113.291 114.554 0.015 0.000 3.115 77 T HA 0.100 4.440 4.350 -0.017 0.000 0.256 77 T C 0.548 175.189 174.700 -0.098 0.000 0.970 77 T CA 0.431 62.534 62.100 0.006 0.000 1.010 77 T CB 1.709 70.585 68.868 0.012 0.000 1.151 77 T HN 0.354 nan 8.240 nan 0.000 0.479 78 E N 0.151 120.140 120.200 -0.352 0.000 2.291 78 E HA 0.472 4.812 4.350 -0.017 0.000 0.276 78 E C -2.103 174.132 176.600 -0.609 0.000 0.896 78 E CA -0.595 55.625 56.400 -0.300 0.000 0.774 78 E CB 1.577 31.176 29.700 -0.169 0.000 1.227 78 E HN 0.224 nan 8.360 nan 0.000 0.413 79 Y N 1.789 122.092 120.300 0.005 0.000 2.421 79 Y HA 0.326 4.864 4.550 -0.019 0.000 0.339 79 Y C -0.192 175.706 175.900 -0.003 0.000 0.996 79 Y CA -0.998 57.104 58.100 0.002 0.000 1.046 79 Y CB 1.873 40.338 38.460 0.008 0.000 1.226 79 Y HN 0.238 nan 8.280 nan 0.000 0.445 80 K N 2.826 123.309 120.400 0.137 0.000 2.339 80 K HA 0.180 4.490 4.320 -0.017 0.000 0.286 80 K C -0.691 175.973 176.600 0.107 0.000 1.050 80 K CA -0.251 56.089 56.287 0.089 0.000 0.956 80 K CB 0.670 33.205 32.500 0.058 0.000 0.990 80 K HN 0.651 nan 8.250 nan 0.000 0.475 81 E N 3.877 124.121 120.200 0.072 0.000 2.046 81 E HA 0.144 4.484 4.350 -0.017 0.000 0.279 81 E C -0.606 176.022 176.600 0.048 0.000 0.989 81 E CA -0.279 56.156 56.400 0.058 0.000 0.798 81 E CB 0.693 30.412 29.700 0.032 0.000 1.086 81 E HN 0.256 nan 8.360 nan 0.000 0.399 82 L N 3.007 124.267 121.223 0.061 0.000 2.265 82 L HA 0.224 4.554 4.340 -0.017 0.000 0.288 82 L C 1.215 178.121 176.870 0.059 0.000 1.058 82 L CA -0.067 54.807 54.840 0.056 0.000 0.809 82 L CB 0.975 43.072 42.059 0.063 0.000 1.179 82 L HN 0.633 nan 8.230 nan 0.000 0.429 83 T N -1.710 112.872 114.554 0.047 0.000 2.958 83 T HA 0.234 4.573 4.350 -0.017 0.000 0.256 83 T C 0.647 175.378 174.700 0.051 0.000 0.983 83 T CA 0.055 62.188 62.100 0.055 0.000 0.924 83 T CB 0.524 69.413 68.868 0.036 0.000 1.136 83 T HN 0.466 nan 8.240 nan 0.000 0.506 84 A N 1.912 124.752 122.820 0.034 0.000 2.396 84 A HA 0.378 4.687 4.320 -0.017 0.000 0.279 84 A C 1.210 178.799 177.584 0.010 0.000 1.165 84 A CA -0.394 51.657 52.037 0.023 0.000 0.824 84 A CB 0.051 19.061 19.000 0.016 0.000 1.100 84 A HN 0.474 nan 8.150 nan 0.000 0.516 85 E N 2.696 122.897 120.200 0.002 0.000 2.118 85 E HA -0.176 4.164 4.350 -0.017 0.000 0.195 85 E C -0.747 175.815 176.600 -0.063 0.000 0.992 85 E CA 1.596 57.969 56.400 -0.044 0.000 0.804 85 E CB -0.776 28.890 29.700 -0.057 0.000 0.741 85 E HN 0.596 nan 8.360 nan 0.000 0.458 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.165 178.447 177.300 -0.029 0.000 1.148 86 P CA 1.427 64.504 63.100 -0.038 0.000 0.822 86 P CB -0.018 31.668 31.700 -0.024 0.000 0.784 87 T N -0.879 113.667 114.554 -0.014 0.000 2.904 87 T HA -0.030 4.309 4.350 -0.017 0.000 0.267 87 T C 1.758 176.459 174.700 0.002 0.000 1.059 87 T CA 0.896 62.996 62.100 0.001 0.000 1.137 87 T CB -0.737 68.140 68.868 0.015 0.000 0.879 87 T HN 0.094 nan 8.240 nan 0.000 0.467 88 I N 0.813 121.373 120.570 -0.015 0.000 2.202 88 I HA -0.126 4.034 4.170 -0.017 0.000 0.242 88 I C 2.484 178.566 176.117 -0.059 0.000 1.091 88 I CA 0.859 62.144 61.300 -0.025 0.000 1.368 88 I CB -0.503 37.459 38.000 -0.062 0.000 1.058 88 I HN 0.070 nan 8.210 nan 0.000 0.410 89 V N 1.261 121.118 119.914 -0.095 0.000 2.287 89 V HA -0.320 3.790 4.120 -0.017 0.000 0.248 89 V C 2.760 178.819 176.094 -0.058 0.000 1.053 89 V CA 2.106 64.344 62.300 -0.104 0.000 1.027 89 V CB -1.039 30.715 31.823 -0.115 0.000 0.646 89 V HN 0.501 nan 8.190 nan 0.000 0.447 90 A N -0.571 122.228 122.820 -0.035 0.000 1.902 90 A HA -0.305 4.005 4.320 -0.017 0.000 0.217 90 A C 2.179 179.762 177.584 -0.001 0.000 1.181 90 A CA 2.231 54.258 52.037 -0.017 0.000 0.623 90 A CB -0.548 18.449 19.000 -0.006 0.000 0.818 90 A HN 0.542 nan 8.150 nan 0.000 0.443 91 Q N -0.146 119.666 119.800 0.019 0.000 2.119 91 Q HA -0.009 4.321 4.340 -0.017 0.000 0.201 91 Q C 1.829 177.849 176.000 0.033 0.000 0.972 91 Q CA 1.422 57.260 55.803 0.058 0.000 0.847 91 Q CB -0.480 28.328 28.738 0.117 0.000 0.903 91 Q HN 0.666 nan 8.270 nan 0.000 0.433 92 L N -0.899 120.326 121.223 0.004 0.000 2.046 92 L HA -0.241 4.089 4.340 -0.017 0.000 0.208 92 L C 2.479 179.317 176.870 -0.053 0.000 1.077 92 L CA 1.076 55.896 54.840 -0.034 0.000 0.747 92 L CB -0.584 41.441 42.059 -0.057 0.000 0.896 92 L HN 0.351 nan 8.230 nan 0.000 0.432 93 C N -0.302 118.971 119.300 -0.045 0.000 2.429 93 C HA -0.181 4.268 4.460 -0.017 0.000 0.277 93 C C 2.913 177.880 174.990 -0.039 0.000 1.262 93 C CA 0.940 59.932 59.018 -0.043 0.000 1.733 93 C CB -0.658 27.059 27.740 -0.038 0.000 2.010 93 C HN 0.464 nan 8.230 nan 0.000 0.483 94 K N 0.618 121.000 120.400 -0.029 0.000 2.002 94 K HA -0.158 4.151 4.320 -0.017 0.000 0.209 94 K C 2.002 178.571 176.600 -0.052 0.000 1.048 94 K CA 1.718 57.990 56.287 -0.024 0.000 0.930 94 K CB -0.453 32.048 32.500 0.002 0.000 0.714 94 K HN 0.286 nan 8.250 nan 0.000 0.438 95 V N 1.144 121.000 119.914 -0.096 0.000 2.667 95 V HA -0.079 4.031 4.120 -0.017 0.000 0.252 95 V C 1.639 177.649 176.094 -0.140 0.000 1.065 95 V CA 1.333 63.524 62.300 -0.181 0.000 1.083 95 V CB -0.103 31.438 31.823 -0.470 0.000 0.692 95 V HN 0.328 nan 8.190 nan 0.000 0.468 96 L N 0.617 121.778 121.223 -0.103 0.000 2.607 96 L HA 0.312 4.641 4.340 -0.017 0.000 0.228 96 L C 0.656 177.494 176.870 -0.052 0.000 1.123 96 L CA -0.164 54.631 54.840 -0.074 0.000 0.890 96 L CB -0.078 41.943 42.059 -0.064 0.000 1.103 96 L HN 0.272 nan 8.230 nan 0.000 0.468 97 R N -0.376 120.095 120.500 -0.048 0.000 3.205 97 R HA -0.167 4.163 4.340 -0.017 0.000 0.249 97 R C -0.113 176.169 176.300 -0.030 0.000 0.937 97 R CA 0.729 56.809 56.100 -0.034 0.000 0.641 97 R CB -2.502 27.781 30.300 -0.029 0.000 1.114 97 R HN 0.323 nan 8.270 nan 0.000 0.451 103 A N 0.385 123.173 122.820 -0.054 0.000 2.409 103 A HA 0.637 4.947 4.320 -0.017 0.000 0.267 103 A C 1.495 179.039 177.584 -0.068 0.000 1.127 103 A CA 0.685 52.681 52.037 -0.069 0.000 0.795 103 A CB 0.879 19.821 19.000 -0.096 0.000 1.061 103 A HN 0.929 nan 8.150 nan 0.000 0.502 104 G N 1.470 110.233 108.800 -0.061 0.000 2.744 104 G HA2 0.276 4.226 3.960 -0.017 0.000 0.211 104 G HA3 0.276 4.226 3.960 -0.017 0.000 0.211 104 G C 0.167 175.024 174.900 -0.073 0.000 1.146 104 G CA 0.785 45.852 45.100 -0.055 0.000 0.787 104 G HN 0.861 nan 8.290 nan 0.000 0.534 105 D N -1.240 119.102 120.400 -0.098 0.000 2.523 105 D HA 0.326 4.955 4.640 -0.017 0.000 0.236 105 D C 1.011 177.161 176.300 -0.249 0.000 1.094 105 D CA -0.834 53.083 54.000 -0.137 0.000 0.942 105 D CB 1.506 42.261 40.800 -0.076 0.000 1.447 105 D HN -0.181 nan 8.370 nan 0.000 0.479 106 V N 0.935 120.586 119.914 -0.438 0.000 2.358 106 V HA -0.125 3.984 4.120 -0.017 0.000 0.246 106 V C 2.581 178.286 176.094 -0.648 0.000 1.047 106 V CA 2.283 64.128 62.300 -0.758 0.000 1.035 106 V CB -1.152 29.735 31.823 -1.560 0.000 0.658 106 V HN 0.791 nan 8.190 nan 0.000 0.452 107 A N 0.396 122.975 122.820 -0.402 0.000 1.917 107 A HA -0.196 4.114 4.320 -0.017 0.000 0.219 107 A C 2.398 179.896 177.584 -0.143 0.000 1.182 107 A CA 2.217 54.163 52.037 -0.152 0.000 0.633 107 A CB -0.814 18.215 19.000 0.047 0.000 0.819 107 A HN 0.609 nan 8.150 nan 0.000 0.448 108 A N -1.261 121.479 122.820 -0.134 0.000 2.070 108 A HA 0.084 4.394 4.320 -0.017 0.000 0.220 108 A C 2.090 179.606 177.584 -0.114 0.000 1.159 108 A CA 1.641 53.619 52.037 -0.099 0.000 0.656 108 A CB -0.517 18.434 19.000 -0.081 0.000 0.800 108 A HN 0.710 nan 8.150 nan 0.000 0.453 109 V N -0.537 119.274 119.914 -0.172 0.000 3.590 109 V HA 0.076 4.186 4.120 -0.017 0.000 0.265 109 V C 1.984 177.992 176.094 -0.143 0.000 1.239 109 V CA 0.598 62.806 62.300 -0.153 0.000 1.117 109 V CB -0.285 31.429 31.823 -0.182 0.000 0.818 109 V HN 0.573 nan 8.190 nan 0.000 0.451 110 L N 0.194 121.317 121.223 -0.167 0.000 2.017 110 L HA -0.008 4.322 4.340 -0.017 0.000 0.208 110 L C 2.643 179.484 176.870 -0.048 0.000 1.073 110 L CA 1.900 56.663 54.840 -0.128 0.000 0.745 110 L CB -1.298 40.672 42.059 -0.149 0.000 0.894 110 L HN 0.448 nan 8.230 nan 0.000 0.432 111 G N 0.697 109.476 108.800 -0.036 0.000 2.545 111 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.217 111 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.217 111 G C -0.524 174.366 174.900 -0.017 0.000 1.218 111 G CA 0.917 46.010 45.100 -0.012 0.000 0.787 111 G HN 0.317 nan 8.290 nan 0.000 0.571 112 P HA -0.044 nan 4.420 nan 0.000 0.217 112 P C 1.725 179.008 177.300 -0.029 0.000 1.148 112 P CA 0.835 63.917 63.100 -0.029 0.000 0.828 112 P CB -0.096 31.580 31.700 -0.040 0.000 0.783 113 L N -2.859 118.342 121.223 -0.036 0.000 2.592 113 L HA 0.239 4.569 4.340 -0.017 0.000 0.227 113 L C 1.314 178.176 176.870 -0.013 0.000 1.127 113 L CA 0.541 55.362 54.840 -0.032 0.000 0.884 113 L CB -0.836 41.193 42.059 -0.049 0.000 1.065 113 L HN 0.120 nan 8.230 nan 0.000 0.457 114 G N 1.106 109.906 108.800 -0.001 0.000 2.176 114 G HA2 -0.284 3.665 3.960 -0.017 0.000 0.252 114 G HA3 -0.284 3.665 3.960 -0.017 0.000 0.252 114 G C 0.085 175.010 174.900 0.041 0.000 1.024 114 G CA -0.106 45.005 45.100 0.018 0.000 0.755 114 G HN 0.243 nan 8.290 nan 0.000 0.507 115 L N 0.422 121.675 121.223 0.050 0.000 2.305 115 L HA 0.558 4.888 4.340 -0.017 0.000 0.281 115 L C 0.818 177.803 176.870 0.191 0.000 1.085 115 L CA -0.468 54.439 54.840 0.111 0.000 0.813 115 L CB 1.177 43.287 42.059 0.086 0.000 1.157 115 L HN 0.573 nan 8.230 nan 0.000 0.436 116 Q N 1.821 121.763 119.800 0.236 0.000 2.451 116 Q HA 0.413 4.742 4.340 -0.017 0.000 0.281 116 Q C -0.905 175.224 176.000 0.216 0.000 1.099 116 Q CA -0.993 54.957 55.803 0.245 0.000 0.806 116 Q CB 2.139 30.956 28.738 0.130 0.000 1.419 116 Q HN 0.505 nan 8.270 nan 0.000 0.427 117 E N 0.841 121.083 120.200 0.070 0.000 2.417 117 E HA 0.032 4.372 4.350 -0.017 0.000 0.261 117 E C 0.301 176.836 176.600 -0.108 0.000 1.000 117 E CA 0.147 56.364 56.400 -0.306 0.000 0.919 117 E CB 0.867 30.432 29.700 -0.226 0.000 0.955 117 E HN 0.590 nan 8.360 nan 0.000 0.455 118 V N 1.278 121.127 119.914 -0.109 0.000 3.645 118 V HA 0.615 4.724 4.120 -0.017 0.000 0.275 118 V C 0.254 176.357 176.094 0.015 0.000 1.356 118 V CA 0.407 62.713 62.300 0.011 0.000 1.051 118 V CB 0.069 31.922 31.823 0.051 0.000 0.828 118 V HN 0.607 nan 8.190 nan 0.000 0.441 119 A N -0.499 122.258 122.820 -0.104 0.000 2.605 119 A HA 0.803 5.112 4.320 -0.017 0.000 0.294 119 A C -0.798 176.667 177.584 -0.199 0.000 1.062 119 A CA 0.227 52.048 52.037 -0.359 0.000 0.682 119 A CB 1.562 20.111 19.000 -0.751 0.000 1.278 119 A HN 0.604 nan 8.150 nan 0.000 0.410 120 S N 0.480 116.097 115.700 -0.137 0.000 2.614 120 S HA 0.863 5.322 4.470 -0.017 0.000 0.275 120 S C -1.222 173.501 174.600 0.205 0.000 1.161 120 S CA -0.379 57.807 58.200 -0.024 0.000 0.969 120 S CB 0.411 63.594 63.200 -0.028 0.000 1.059 120 S HN 1.783 nan 8.310 nan 0.000 0.482 121 F N 1.668 121.666 119.950 0.080 0.000 2.713 121 F HA 0.802 5.317 4.527 -0.019 0.000 0.311 121 F C -1.697 174.158 175.800 0.092 0.000 1.141 121 F CA -1.153 56.955 58.000 0.181 0.000 0.939 121 F CB 0.702 39.971 39.000 0.448 0.000 1.325 121 F HN 0.240 nan 8.300 nan 0.000 0.453 122 V N 1.152 121.205 119.914 0.232 0.000 2.483 122 V HA 0.685 4.795 4.120 -0.017 0.000 0.295 122 V C -0.399 175.668 176.094 -0.045 0.000 1.035 122 V CA -0.359 61.935 62.300 -0.010 0.000 0.896 122 V CB 1.759 33.573 31.823 -0.015 0.000 0.986 122 V HN 0.937 nan 8.190 nan 0.000 0.447 123 T N 4.525 118.835 114.554 -0.407 0.000 2.841 123 T HA 0.434 4.773 4.350 -0.017 0.000 0.283 123 T C -0.476 173.891 174.700 -0.554 0.000 1.000 123 T CA -0.764 61.038 62.100 -0.497 0.000 0.977 123 T CB 1.278 69.678 68.868 -0.780 0.000 0.979 123 T HN 0.525 nan 8.240 nan 0.000 0.446 124 K N 2.544 122.771 120.400 -0.288 0.000 2.234 124 K HA 0.477 4.786 4.320 -0.017 0.000 0.277 124 K C -0.121 176.423 176.600 -0.093 0.000 1.038 124 K CA -0.646 55.542 56.287 -0.164 0.000 0.888 124 K CB 1.722 34.164 32.500 -0.096 0.000 1.091 124 K HN 0.395 nan 8.250 nan 0.000 0.467 125 R N 1.417 121.926 120.500 0.014 0.000 2.562 125 R HA 0.276 4.605 4.340 -0.017 0.000 0.298 125 R C -1.063 175.299 176.300 0.103 0.000 0.961 125 R CA -0.407 55.764 56.100 0.118 0.000 0.881 125 R CB 1.486 31.988 30.300 0.336 0.000 1.159 125 R HN 0.448 nan 8.270 nan 0.000 0.450 126 S N 2.479 118.226 115.700 0.079 0.000 2.448 126 S HA 0.456 4.915 4.470 -0.017 0.000 0.320 126 S C -0.736 173.866 174.600 0.004 0.000 1.071 126 S CA -0.616 57.593 58.200 0.016 0.000 1.113 126 S CB 1.575 64.851 63.200 0.126 0.000 0.972 126 S HN 0.680 nan 8.310 nan 0.000 0.465 127 A N 3.980 126.643 122.820 -0.262 0.000 2.260 127 A HA 0.592 4.901 4.320 -0.017 0.000 0.312 127 A C -0.979 176.385 177.584 -0.367 0.000 1.321 127 A CA -0.540 51.297 52.037 -0.334 0.000 0.928 127 A CB 0.037 18.545 19.000 -0.820 0.000 1.158 127 A HN 0.800 nan 8.150 nan 0.000 0.542 128 W N 1.927 123.129 121.300 -0.164 0.000 2.570 128 W HA 0.586 5.238 4.660 -0.013 0.000 0.337 128 W C 0.464 176.931 176.519 -0.087 0.000 1.067 128 W CA -0.333 56.946 57.345 -0.110 0.000 1.229 128 W CB 1.590 31.021 29.460 -0.047 0.000 1.355 128 W HN 0.681 nan 8.180 nan 0.000 0.555 129 K N 1.845 122.339 120.400 0.157 0.000 2.371 129 K HA 0.800 5.109 4.320 -0.017 0.000 0.251 129 K C -1.913 174.761 176.600 0.122 0.000 0.934 129 K CA -1.017 55.333 56.287 0.105 0.000 0.798 129 K CB 2.052 34.577 32.500 0.041 0.000 1.204 129 K HN 0.423 nan 8.250 nan 0.000 0.427 130 L N 3.467 124.743 121.223 0.088 0.000 2.319 130 L HA 0.350 4.679 4.340 -0.017 0.000 0.281 130 L C -1.384 175.513 176.870 0.045 0.000 1.005 130 L CA -0.642 54.238 54.840 0.067 0.000 0.828 130 L CB 1.794 43.879 42.059 0.044 0.000 1.227 130 L HN 0.602 nan 8.230 nan 0.000 0.415 131 V N 6.551 126.490 119.914 0.042 0.000 2.461 131 V HA 0.318 4.427 4.120 -0.017 0.000 0.275 131 V C 0.264 176.372 176.094 0.024 0.000 1.047 131 V CA -0.350 61.969 62.300 0.031 0.000 0.955 131 V CB 1.158 32.999 31.823 0.030 0.000 0.988 131 V HN 0.577 nan 8.190 nan 0.000 0.471 132 L N 5.864 127.098 121.223 0.018 0.000 2.307 132 L HA 0.447 4.777 4.340 -0.017 0.000 0.282 132 L C 0.278 177.154 176.870 0.010 0.000 1.051 132 L CA -0.843 54.004 54.840 0.012 0.000 0.804 132 L CB 1.087 43.150 42.059 0.007 0.000 1.197 132 L HN 0.464 nan 8.230 nan 0.000 0.431 133 L N 3.593 124.821 121.223 0.008 0.000 3.843 133 L HA -0.218 4.112 4.340 -0.017 0.000 0.411 133 L C 1.193 178.068 176.870 0.009 0.000 1.205 133 L CA 1.138 55.982 54.840 0.006 0.000 0.945 133 L CB -2.032 40.030 42.059 0.005 0.000 1.929 133 L HN 1.086 nan 8.230 nan 0.000 0.934 134 G N -1.346 107.461 108.800 0.011 0.000 2.258 134 G HA2 0.106 4.055 3.960 -0.017 0.000 0.274 134 G HA3 0.106 4.055 3.960 -0.017 0.000 0.274 134 G C 1.146 176.053 174.900 0.013 0.000 1.021 134 G CA 0.819 45.926 45.100 0.012 0.000 0.798 134 G HN 2.274 nan 8.290 nan 0.000 0.507 135 A N -1.790 121.038 122.820 0.014 0.000 3.250 135 A HA -0.183 4.126 4.320 -0.017 0.000 0.256 135 A C 0.820 178.411 177.584 0.011 0.000 1.231 135 A CA 1.781 53.827 52.037 0.014 0.000 1.193 135 A CB -1.726 17.284 19.000 0.016 0.000 1.149 135 A HN 1.577 nan 8.150 nan 0.000 0.930 136 D N 0.790 121.196 120.400 0.009 0.000 2.896 136 D HA 0.460 5.090 4.640 -0.017 0.000 0.240 136 D C 0.256 176.559 176.300 0.006 0.000 1.193 136 D CA 1.011 55.015 54.000 0.007 0.000 0.983 136 D CB -0.418 40.386 40.800 0.006 0.000 1.074 136 D HN 0.850 nan 8.370 nan 0.000 0.496 137 E N -0.972 119.232 120.200 0.007 0.000 2.427 137 E HA 0.190 4.530 4.350 -0.017 0.000 0.279 137 E C -1.096 175.510 176.600 0.009 0.000 1.120 137 E CA -1.015 55.389 56.400 0.007 0.000 0.869 137 E CB 0.484 30.188 29.700 0.005 0.000 1.393 137 E HN -0.086 nan 8.360 nan 0.000 0.443 138 E N 1.254 121.459 120.200 0.009 0.000 2.384 138 E HA 0.010 4.350 4.350 -0.017 0.000 0.266 138 E C -0.555 176.056 176.600 0.018 0.000 1.012 138 E CA 0.100 56.508 56.400 0.013 0.000 0.901 138 E CB 0.378 30.084 29.700 0.011 0.000 0.967 138 E HN 0.420 nan 8.360 nan 0.000 0.435 139 E N 1.649 121.866 120.200 0.029 0.000 2.202 139 E HA -0.179 4.160 4.350 -0.017 0.000 0.169 139 E C -1.976 174.640 176.600 0.026 0.000 1.536 139 E CA 0.318 56.741 56.400 0.038 0.000 0.664 139 E CB -0.768 28.958 29.700 0.042 0.000 1.064 139 E HN 0.453 nan 8.360 nan 0.000 0.327 140 P HA -0.018 nan 4.420 nan 0.000 0.254 140 P C -0.227 177.086 177.300 0.022 0.000 1.494 140 P CA 0.404 63.515 63.100 0.019 0.000 0.961 140 P CB 0.156 31.867 31.700 0.018 0.000 1.493 141 Q N 0.165 119.981 119.800 0.027 0.000 2.310 141 Q HA 0.595 4.925 4.340 -0.017 0.000 0.270 141 Q C -1.381 174.636 176.000 0.029 0.000 1.025 141 Q CA -0.961 54.860 55.803 0.030 0.000 0.772 141 Q CB 1.930 30.688 28.738 0.034 0.000 1.253 141 Q HN 0.032 nan 8.270 nan 0.000 0.450 142 L N 2.452 123.693 121.223 0.030 0.000 2.334 142 L HA 0.643 4.972 4.340 -0.017 0.000 0.276 142 L C -0.112 176.787 176.870 0.049 0.000 1.014 142 L CA -0.948 53.911 54.840 0.031 0.000 0.815 142 L CB 2.013 44.084 42.059 0.020 0.000 1.268 142 L HN 0.591 nan 8.230 nan 0.000 0.428 143 R N 1.314 121.848 120.500 0.056 0.000 2.604 143 R HA 0.698 5.027 4.340 -0.017 0.000 0.287 143 R C -1.290 175.071 176.300 0.102 0.000 0.970 143 R CA -0.763 55.382 56.100 0.075 0.000 0.946 143 R CB 2.300 32.635 30.300 0.059 0.000 1.127 143 R HN 0.280 nan 8.270 nan 0.000 0.473 144 V N 2.826 122.826 119.914 0.143 0.000 2.409 144 V HA 0.186 4.295 4.120 -0.017 0.000 0.290 144 V C -0.898 175.320 176.094 0.206 0.000 1.017 144 V CA -0.902 61.504 62.300 0.177 0.000 0.841 144 V CB 1.566 33.470 31.823 0.134 0.000 1.003 144 V HN 0.674 nan 8.190 nan 0.000 0.426 145 D N 4.938 125.431 120.400 0.155 0.000 2.249 145 D HA 0.502 5.132 4.640 -0.017 0.000 0.246 145 D C -0.345 175.999 176.300 0.073 0.000 1.114 145 D CA -0.025 54.051 54.000 0.127 0.000 0.854 145 D CB 2.244 43.105 40.800 0.100 0.000 1.132 145 D HN 0.351 nan 8.370 nan 0.000 0.461 146 L N 2.836 124.117 121.223 0.097 0.000 2.295 146 L HA 0.319 4.648 4.340 -0.017 0.000 0.281 146 L C -0.334 176.525 176.870 -0.018 0.000 1.018 146 L CA -0.793 54.046 54.840 -0.002 0.000 0.841 146 L CB 1.109 43.210 42.059 0.071 0.000 1.218 146 L HN 0.052 nan 8.230 nan 0.000 0.424 147 D N 1.593 121.934 120.400 -0.098 0.000 2.192 147 D HA 0.468 5.098 4.640 -0.017 0.000 0.246 147 D C -0.345 175.846 176.300 -0.181 0.000 1.042 147 D CA -0.132 53.813 54.000 -0.092 0.000 0.847 147 D CB 2.374 43.143 40.800 -0.053 0.000 1.186 147 D HN 0.280 nan 8.370 nan 0.000 0.461 148 T N 1.000 115.454 114.554 -0.166 0.000 2.815 148 T HA 0.641 4.981 4.350 -0.017 0.000 0.289 148 T C 0.060 174.617 174.700 -0.239 0.000 1.000 148 T CA -0.673 61.300 62.100 -0.212 0.000 0.958 148 T CB 1.362 70.137 68.868 -0.155 0.000 0.944 148 T HN 0.389 nan 8.240 nan 0.000 0.442 149 A N 2.302 124.910 122.820 -0.354 0.000 2.366 149 A HA 0.392 4.702 4.320 -0.017 0.000 0.249 149 A C 1.394 178.709 177.584 -0.448 0.000 1.084 149 A CA -0.467 51.273 52.037 -0.496 0.000 0.794 149 A CB 0.135 18.416 19.000 -1.198 0.000 1.034 149 A HN 0.901 nan 8.150 nan 0.000 0.491 150 D N -0.269 119.985 120.400 -0.244 0.000 2.350 150 D HA -0.162 4.467 4.640 -0.017 0.000 0.216 150 D C 0.686 177.006 176.300 0.034 0.000 0.968 150 D CA 1.414 55.383 54.000 -0.052 0.000 0.894 150 D CB -0.594 40.255 40.800 0.080 0.000 0.909 150 D HN 0.555 nan 8.370 nan 0.000 0.520 151 F N -2.253 117.769 119.950 0.120 0.000 2.765 151 F HA 0.591 5.107 4.527 -0.018 0.000 0.302 151 F C 1.719 177.553 175.800 0.057 0.000 1.111 151 F CA -0.273 57.803 58.000 0.126 0.000 1.359 151 F CB 0.162 39.282 39.000 0.200 0.000 1.097 151 F HN 0.079 nan 8.300 nan 0.000 0.577 152 G N -0.216 108.533 108.800 -0.085 0.000 2.218 152 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.216 152 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.216 152 G C -0.070 174.813 174.900 -0.028 0.000 0.994 152 G CA -0.130 44.954 45.100 -0.027 0.000 0.637 152 G HN 0.472 nan 8.290 nan 0.000 0.505 153 Y N 2.393 122.560 120.300 -0.223 0.000 2.544 153 Y HA 0.528 5.068 4.550 -0.017 0.000 0.330 153 Y C 0.377 176.161 175.900 -0.193 0.000 1.136 153 Y CA -0.502 57.504 58.100 -0.157 0.000 1.417 153 Y CB 0.631 39.063 38.460 -0.048 0.000 1.229 153 Y HN 0.696 nan 8.280 nan 0.000 0.532 154 A N 6.840 129.291 122.820 -0.616 0.000 2.303 154 A HA 0.691 5.001 4.320 -0.017 0.000 0.320 154 A C -1.488 175.580 177.584 -0.860 0.000 1.192 154 A CA -0.627 51.060 52.037 -0.583 0.000 0.821 154 A CB 1.057 19.870 19.000 -0.312 0.000 1.188 154 A HN 0.767 nan 8.150 nan 0.000 0.492 155 V N 2.273 121.757 119.914 -0.717 0.000 2.841 155 V HA 0.845 4.955 4.120 -0.017 0.000 0.310 155 V C 0.283 176.062 176.094 -0.525 0.000 1.090 155 V CA 0.286 62.209 62.300 -0.627 0.000 0.930 155 V CB 2.196 33.690 31.823 -0.549 0.000 1.014 155 V HN 1.338 nan 8.190 nan 0.000 0.425 156 G N 3.178 111.493 108.800 -0.809 0.000 2.441 156 G HA2 0.697 4.647 3.960 -0.017 0.000 0.334 156 G HA3 0.697 4.647 3.960 -0.017 0.000 0.334 156 G C -1.215 173.323 174.900 -0.603 0.000 1.161 156 G CA -0.409 44.055 45.100 -1.060 0.000 0.935 156 G HN 0.856 nan 8.290 nan 0.000 0.488 157 E N 0.534 120.665 120.200 -0.116 0.000 2.278 157 E HA 0.426 4.765 4.350 -0.017 0.000 0.272 157 E C -1.339 175.436 176.600 0.292 0.000 0.890 157 E CA -0.597 55.894 56.400 0.151 0.000 0.770 157 E CB 2.368 32.116 29.700 0.080 0.000 1.212 157 E HN 0.241 nan 8.360 nan 0.000 0.415 158 V N 4.206 124.315 119.914 0.324 0.000 2.407 158 V HA 0.351 4.461 4.120 -0.017 0.000 0.278 158 V C -0.099 176.069 176.094 0.123 0.000 1.037 158 V CA -0.236 62.174 62.300 0.184 0.000 0.900 158 V CB 1.247 33.125 31.823 0.091 0.000 0.983 158 V HN 0.688 nan 8.190 nan 0.000 0.459 159 E N 3.705 123.959 120.200 0.091 0.000 2.275 159 E HA 0.737 5.077 4.350 -0.017 0.000 0.270 159 E C -1.073 175.553 176.600 0.043 0.000 0.882 159 E CA -0.763 55.678 56.400 0.069 0.000 0.758 159 E CB 2.052 31.796 29.700 0.073 0.000 1.195 159 E HN 0.773 nan 8.360 nan 0.000 0.419 160 A N 5.233 128.070 122.820 0.027 0.000 2.303 160 A HA 0.570 4.879 4.320 -0.017 0.000 0.320 160 A C -1.057 176.530 177.584 0.006 0.000 1.192 160 A CA -0.652 51.393 52.037 0.013 0.000 0.821 160 A CB 0.566 19.565 19.000 -0.002 0.000 1.188 160 A HN 0.637 nan 8.150 nan 0.000 0.492 161 L N 3.762 124.983 121.223 -0.004 0.000 2.272 161 L HA 0.615 4.944 4.340 -0.017 0.000 0.289 161 L C 0.093 176.925 176.870 -0.064 0.000 1.032 161 L CA -0.644 54.174 54.840 -0.036 0.000 0.810 161 L CB 1.331 43.363 42.059 -0.045 0.000 1.205 161 L HN 0.668 nan 8.230 nan 0.000 0.422 162 V N -0.727 119.138 119.914 -0.082 0.000 3.164 162 V HA 0.491 4.600 4.120 -0.017 0.000 0.313 162 V C -0.056 175.947 176.094 -0.151 0.000 1.188 162 V CA -0.422 61.847 62.300 -0.052 0.000 1.058 162 V CB 1.916 33.750 31.823 0.019 0.000 1.110 162 V HN 0.686 nan 8.190 nan 0.000 0.453 163 H N -0.973 118.104 119.070 0.011 0.000 2.506 163 H HA 0.483 5.027 4.556 -0.019 0.000 0.289 163 H C 0.073 175.407 175.328 0.010 0.000 1.009 163 H CA 0.740 56.795 56.048 0.012 0.000 1.303 163 H CB 0.560 30.328 29.762 0.010 0.000 1.453 163 H HN 0.659 nan 8.280 nan 0.000 0.526 164 E N 0.332 120.608 120.200 0.127 0.000 2.312 164 E HA 0.117 4.457 4.350 -0.017 0.000 0.267 164 E C 0.441 177.066 176.600 0.041 0.000 0.894 164 E CA -0.370 56.074 56.400 0.072 0.000 0.773 164 E CB 1.903 31.640 29.700 0.062 0.000 1.241 164 E HN 0.164 nan 8.360 nan 0.000 0.432 165 E N 1.079 121.295 120.200 0.027 0.000 2.130 165 E HA -0.195 4.144 4.350 -0.017 0.000 0.196 165 E C 1.579 178.186 176.600 0.012 0.000 0.998 165 E CA 1.401 57.809 56.400 0.013 0.000 0.806 165 E CB -0.113 29.593 29.700 0.010 0.000 0.738 165 E HN 0.586 nan 8.360 nan 0.000 0.459 166 A N 1.212 124.041 122.820 0.016 0.000 2.125 166 A HA -0.193 4.117 4.320 -0.017 0.000 0.219 166 A C 1.801 179.392 177.584 0.012 0.000 1.156 166 A CA 1.208 53.253 52.037 0.012 0.000 0.671 166 A CB -0.359 18.649 19.000 0.013 0.000 0.794 166 A HN 0.221 nan 8.150 nan 0.000 0.459 167 E N -0.582 119.629 120.200 0.018 0.000 2.478 167 E HA 0.027 4.367 4.350 -0.017 0.000 0.194 167 E C 1.542 178.144 176.600 0.002 0.000 1.045 167 E CA 0.354 56.764 56.400 0.017 0.000 0.868 167 E CB 0.053 29.775 29.700 0.037 0.000 0.885 167 E HN 0.431 nan 8.360 nan 0.000 0.505 168 V N 1.533 121.445 119.914 -0.004 0.000 2.358 168 V HA -0.152 3.957 4.120 -0.017 0.000 0.246 168 V C -0.823 175.253 176.094 -0.031 0.000 1.047 168 V CA 1.660 63.949 62.300 -0.018 0.000 1.035 168 V CB -1.157 30.655 31.823 -0.019 0.000 0.658 168 V HN 0.172 nan 8.190 nan 0.000 0.452 169 P HA -0.137 nan 4.420 nan 0.000 0.216 169 P C 1.802 179.078 177.300 -0.039 0.000 1.153 169 P CA 1.781 64.866 63.100 -0.025 0.000 0.858 169 P CB -0.148 31.547 31.700 -0.009 0.000 0.789 170 T N -1.065 113.471 114.554 -0.029 0.000 2.857 170 T HA -0.046 4.293 4.350 -0.017 0.000 0.266 170 T C 1.858 176.528 174.700 -0.051 0.000 1.048 170 T CA 1.360 63.441 62.100 -0.031 0.000 1.139 170 T CB -0.820 68.039 68.868 -0.015 0.000 0.874 170 T HN 0.027 nan 8.240 nan 0.000 0.455 171 A N 1.362 124.152 122.820 -0.050 0.000 1.902 171 A HA -0.006 4.303 4.320 -0.017 0.000 0.217 171 A C 2.267 179.774 177.584 -0.128 0.000 1.181 171 A CA 1.220 53.219 52.037 -0.063 0.000 0.623 171 A CB -0.889 18.088 19.000 -0.040 0.000 0.818 171 A HN 0.461 nan 8.150 nan 0.000 0.443 172 L N -1.036 120.085 121.223 -0.170 0.000 2.012 172 L HA -0.235 4.095 4.340 -0.017 0.000 0.210 172 L C 2.681 179.225 176.870 -0.544 0.000 1.073 172 L CA 1.887 56.506 54.840 -0.369 0.000 0.748 172 L CB -0.468 41.430 42.059 -0.269 0.000 0.891 172 L HN 0.450 nan 8.230 nan 0.000 0.431 173 E N 0.484 120.533 120.200 -0.251 0.000 2.058 173 E HA -0.227 4.113 4.350 -0.017 0.000 0.194 173 E C 2.114 178.654 176.600 -0.100 0.000 0.997 173 E CA 1.509 57.831 56.400 -0.129 0.000 0.801 173 E CB 0.062 29.735 29.700 -0.044 0.000 0.746 173 E HN 0.270 nan 8.360 nan 0.000 0.450 174 K N -0.188 120.155 120.400 -0.095 0.000 2.026 174 K HA -0.110 4.200 4.320 -0.017 0.000 0.208 174 K C 2.249 178.814 176.600 -0.060 0.000 1.048 174 K CA 1.552 57.805 56.287 -0.057 0.000 0.929 174 K CB -0.256 32.218 32.500 -0.043 0.000 0.713 174 K HN 0.188 nan 8.250 nan 0.000 0.439 175 I N 0.463 120.969 120.570 -0.106 0.000 2.286 175 I HA -0.289 3.870 4.170 -0.017 0.000 0.248 175 I C 2.052 178.179 176.117 0.015 0.000 1.115 175 I CA 1.452 62.714 61.300 -0.064 0.000 1.392 175 I CB -0.299 37.652 38.000 -0.082 0.000 1.065 175 I HN 0.294 nan 8.210 nan 0.000 0.418 176 H N -0.112 118.946 119.070 -0.020 0.000 2.357 176 H HA -0.069 4.471 4.556 -0.026 0.000 0.301 176 H C 2.439 177.740 175.328 -0.045 0.000 1.082 176 H CA 0.780 56.811 56.048 -0.028 0.000 1.342 176 H CB 0.061 29.814 29.762 -0.015 0.000 1.389 176 H HN 0.204 nan 8.280 nan 0.000 0.511 177 R N 0.235 120.781 120.500 0.076 0.000 2.092 177 R HA -0.108 4.221 4.340 -0.017 0.000 0.231 177 R C 2.213 178.501 176.300 -0.020 0.000 1.119 177 R CA 0.951 57.062 56.100 0.018 0.000 0.970 177 R CB -0.196 30.108 30.300 0.007 0.000 0.864 177 R HN 0.176 nan 8.270 nan 0.000 0.440 178 L N 0.554 121.758 121.223 -0.032 0.000 2.056 178 L HA -0.088 4.242 4.340 -0.017 0.000 0.207 178 L C 1.902 178.702 176.870 -0.117 0.000 1.078 178 L CA 1.785 56.585 54.840 -0.068 0.000 0.749 178 L CB -0.482 41.540 42.059 -0.062 0.000 0.901 178 L HN -0.004 nan 8.230 nan 0.000 0.433 179 S N -0.451 115.183 115.700 -0.111 0.000 2.374 179 S HA -0.134 4.326 4.470 -0.017 0.000 0.227 179 S C 1.213 175.707 174.600 -0.176 0.000 1.037 179 S CA 1.060 59.142 58.200 -0.197 0.000 1.024 179 S CB -0.492 62.640 63.200 -0.114 0.000 0.861 179 S HN 0.599 nan 8.310 nan 0.000 0.456 183 G N 1.331 110.041 108.800 -0.151 0.000 2.134 183 G HA2 -0.193 3.756 3.960 -0.017 0.000 0.209 183 G HA3 -0.193 3.756 3.960 -0.017 0.000 0.209 183 G C -0.029 174.815 174.900 -0.093 0.000 0.993 183 G CA -0.011 45.029 45.100 -0.099 0.000 0.669 183 G HN 0.048 nan 8.290 nan 0.000 0.519 184 V N 1.855 121.681 119.914 -0.145 0.000 2.470 184 V HA 0.349 4.459 4.120 -0.017 0.000 0.276 184 V C -1.216 174.842 176.094 -0.060 0.000 1.040 184 V CA -1.217 61.019 62.300 -0.106 0.000 1.008 184 V CB 0.984 32.690 31.823 -0.195 0.000 0.990 184 V HN 0.181 nan 8.190 nan 0.000 0.477 185 P HA 0.100 nan 4.420 nan 0.000 0.266 185 P C 0.728 178.011 177.300 -0.027 0.000 1.195 185 P CA 0.092 63.180 63.100 -0.020 0.000 0.768 185 P CB 0.786 32.484 31.700 -0.002 0.000 0.838 186 A N 3.657 126.454 122.820 -0.039 0.000 1.948 186 A HA -0.233 4.077 4.320 -0.017 0.000 0.220 186 A C 1.821 179.377 177.584 -0.047 0.000 1.177 186 A CA 1.696 53.698 52.037 -0.059 0.000 0.636 186 A CB -0.919 18.045 19.000 -0.060 0.000 0.815 186 A HN 0.687 nan 8.150 nan 0.000 0.449 187 Q N 0.274 120.060 119.800 -0.022 0.000 2.392 187 Q HA 0.075 4.404 4.340 -0.017 0.000 0.203 187 Q C 0.457 176.463 176.000 0.011 0.000 0.917 187 Q CA 0.392 56.190 55.803 -0.008 0.000 0.939 187 Q CB -0.420 28.317 28.738 -0.003 0.000 1.063 187 Q HN 0.741 nan 8.270 nan 0.000 0.516 188 E N 1.370 121.581 120.200 0.018 0.000 2.414 188 E HA 0.072 4.412 4.350 -0.017 0.000 0.263 188 E C -1.010 175.624 176.600 0.057 0.000 1.000 188 E CA 0.285 56.710 56.400 0.042 0.000 0.914 188 E CB 0.725 30.459 29.700 0.057 0.000 0.948 188 E HN 0.115 nan 8.360 nan 0.000 0.444 189 T N 1.838 116.428 114.554 0.061 0.000 2.930 189 T HA 0.742 5.081 4.350 -0.017 0.000 0.290 189 T C -1.667 173.074 174.700 0.069 0.000 1.052 189 T CA -0.261 61.879 62.100 0.067 0.000 1.017 189 T CB 1.367 70.270 68.868 0.058 0.000 1.137 189 T HN 0.534 nan 8.240 nan 0.000 0.511 190 A N 3.856 126.712 122.820 0.060 0.000 2.459 190 A HA 0.774 5.084 4.320 -0.017 0.000 0.296 190 A C -2.921 174.687 177.584 0.041 0.000 1.039 190 A CA -1.405 50.681 52.037 0.080 0.000 0.698 190 A CB 1.283 20.331 19.000 0.080 0.000 1.261 190 A HN 0.639 nan 8.150 nan 0.000 0.405 191 P HA 0.455 nan 4.420 nan 0.000 0.274 191 P C 0.208 177.522 177.300 0.023 0.000 1.231 191 P CA 0.002 63.072 63.100 -0.050 0.000 0.790 191 P CB 1.113 32.746 31.700 -0.111 0.000 0.951 192 A N 2.863 125.645 122.820 -0.063 0.000 2.466 192 A HA 0.007 4.316 4.320 -0.017 0.000 0.238 192 A C 1.518 179.178 177.584 0.127 0.000 1.074 192 A CA 0.070 52.109 52.037 0.004 0.000 0.774 192 A CB -0.177 18.745 19.000 -0.130 0.000 1.015 192 A HN 0.549 nan 8.150 nan 0.000 0.498 193 K N 0.603 121.154 120.400 0.251 0.000 2.074 193 K HA -0.207 4.102 4.320 -0.017 0.000 0.209 193 K C 1.769 178.479 176.600 0.183 0.000 1.048 193 K CA 1.601 58.094 56.287 0.343 0.000 0.926 193 K CB -0.419 32.346 32.500 0.443 0.000 0.713 193 K HN 0.605 nan 8.250 nan 0.000 0.444 194 L N 1.487 122.810 121.223 0.167 0.000 2.042 194 L HA -0.175 4.155 4.340 -0.017 0.000 0.210 194 L C 1.947 178.853 176.870 0.061 0.000 1.076 194 L CA 1.541 56.407 54.840 0.043 0.000 0.749 194 L CB -0.304 41.651 42.059 -0.174 0.000 0.893 194 L HN 0.125 nan 8.230 nan 0.000 0.432 195 I N -0.956 119.678 120.570 0.108 0.000 2.226 195 I HA -0.233 3.927 4.170 -0.017 0.000 0.245 195 I C 2.503 178.499 176.117 -0.202 0.000 1.100 195 I CA 1.248 62.579 61.300 0.053 0.000 1.374 195 I CB -1.159 36.914 38.000 0.122 0.000 1.057 195 I HN 0.134 nan 8.210 nan 0.000 0.413 196 V N 0.094 119.838 119.914 -0.283 0.000 2.427 196 V HA -0.298 3.812 4.120 -0.017 0.000 0.248 196 V C 2.377 178.093 176.094 -0.630 0.000 1.051 196 V CA 1.442 63.444 62.300 -0.498 0.000 1.048 196 V CB -1.013 30.442 31.823 -0.613 0.000 0.666 196 V HN 0.349 nan 8.190 nan 0.000 0.456 197 Y N 0.691 120.527 120.300 -0.772 0.000 2.128 197 Y HA -0.272 4.267 4.550 -0.018 0.000 0.284 197 Y C 2.264 177.878 175.900 -0.476 0.000 1.154 197 Y CA 1.830 59.388 58.100 -0.904 0.000 1.149 197 Y CB -0.130 37.947 38.460 -0.639 0.000 0.976 197 Y HN 0.144 nan 8.280 nan 0.000 0.505 198 L N -0.021 121.176 121.223 -0.044 0.000 2.046 198 L HA -0.276 4.054 4.340 -0.017 0.000 0.208 198 L C 2.530 179.246 176.870 -0.256 0.000 1.077 198 L CA 1.636 56.460 54.840 -0.025 0.000 0.747 198 L CB -0.773 41.343 42.059 0.094 0.000 0.896 198 L HN 0.330 nan 8.230 nan 0.000 0.432 199 Q N -0.321 119.168 119.800 -0.518 0.000 2.112 199 Q HA -0.282 4.048 4.340 -0.017 0.000 0.206 199 Q C 2.312 177.981 176.000 -0.552 0.000 0.987 199 Q CA 1.897 57.300 55.803 -0.666 0.000 0.858 199 Q CB -0.179 28.047 28.738 -0.853 0.000 0.905 199 Q HN 0.375 nan 8.270 nan 0.000 0.420 200 R N -0.969 119.065 120.500 -0.777 0.000 2.140 200 R HA -0.005 4.324 4.340 -0.017 0.000 0.213 200 R C 0.831 176.484 176.300 -1.078 0.000 1.059 200 R CA 0.793 56.273 56.100 -1.032 0.000 1.000 200 R CB 0.391 29.788 30.300 -1.505 0.000 0.910 200 R HN 0.149 nan 8.270 nan 0.000 0.455 201 F N -1.115 118.539 119.950 -0.494 0.000 2.789 201 F HA 0.382 4.898 4.527 -0.018 0.000 0.320 201 F C 0.255 175.909 175.800 -0.244 0.000 1.079 201 F CA -0.244 57.496 58.000 -0.433 0.000 1.205 201 F CB 0.739 39.279 39.000 -0.767 0.000 1.046 201 F HN -0.245 nan 8.300 nan 0.000 0.586 202 R N 0.929 121.400 120.500 -0.049 0.000 2.701 202 R HA 0.220 4.549 4.340 -0.017 0.000 0.281 202 R C -2.155 174.156 176.300 0.019 0.000 1.367 202 R CA -1.073 55.042 56.100 0.026 0.000 1.510 202 R CB 0.371 30.731 30.300 0.100 0.000 1.306 202 R HN -0.076 nan 8.270 nan 0.000 0.682 203 P HA -0.176 nan 4.420 nan 0.000 0.218 203 P C 0.764 178.110 177.300 0.077 0.000 1.148 203 P CA 1.254 64.366 63.100 0.020 0.000 0.822 203 P CB 0.543 32.223 31.700 -0.032 0.000 0.784 204 Q N -0.173 119.653 119.800 0.043 0.000 2.123 204 Q HA -0.107 4.222 4.340 -0.017 0.000 0.199 204 Q C 1.972 177.995 176.000 0.038 0.000 0.966 204 Q CA 1.410 57.232 55.803 0.033 0.000 0.845 204 Q CB -0.886 27.863 28.738 0.019 0.000 0.907 204 Q HN 0.201 nan 8.270 nan 0.000 0.439 205 D N -1.080 119.355 120.400 0.058 0.000 2.144 205 D HA -0.161 4.469 4.640 -0.017 0.000 0.199 205 D C 1.476 177.826 176.300 0.083 0.000 0.984 205 D CA 0.801 54.838 54.000 0.062 0.000 0.834 205 D CB -0.177 40.670 40.800 0.080 0.000 0.955 205 D HN 0.271 nan 8.370 nan 0.000 0.465 206 Y N 1.482 121.773 120.300 -0.016 0.000 2.181 206 Y HA -0.194 4.345 4.550 -0.018 0.000 0.288 206 Y C 2.081 177.971 175.900 -0.018 0.000 1.146 206 Y CA 1.448 59.535 58.100 -0.021 0.000 1.164 206 Y CB -0.152 38.278 38.460 -0.050 0.000 0.982 206 Y HN -0.112 nan 8.280 nan 0.000 0.515 207 Q N 0.300 120.026 119.800 -0.123 0.000 2.084 207 Q HA -0.206 4.124 4.340 -0.017 0.000 0.202 207 Q C 2.426 178.330 176.000 -0.160 0.000 0.978 207 Q CA 1.821 57.503 55.803 -0.201 0.000 0.844 207 Q CB -0.547 28.148 28.738 -0.071 0.000 0.898 207 Q HN 0.421 nan 8.270 nan 0.000 0.426 208 R N 0.735 121.184 120.500 -0.085 0.000 2.096 208 R HA -0.134 4.196 4.340 -0.017 0.000 0.235 208 R C 2.170 178.423 176.300 -0.078 0.000 1.127 208 R CA 0.832 56.895 56.100 -0.062 0.000 0.968 208 R CB -0.561 29.723 30.300 -0.027 0.000 0.861 208 R HN 0.214 nan 8.270 nan 0.000 0.440 209 L N 0.196 121.363 121.223 -0.094 0.000 2.017 209 L HA -0.071 4.259 4.340 -0.017 0.000 0.208 209 L C 1.858 178.656 176.870 -0.120 0.000 1.073 209 L CA 1.702 56.492 54.840 -0.084 0.000 0.745 209 L CB -0.402 41.630 42.059 -0.045 0.000 0.894 209 L HN 0.278 nan 8.230 nan 0.000 0.432 210 L N -0.776 120.310 121.223 -0.229 0.000 2.079 210 L HA -0.231 4.099 4.340 -0.017 0.000 0.210 210 L C 2.495 179.296 176.870 -0.115 0.000 1.081 210 L CA 1.590 56.306 54.840 -0.206 0.000 0.752 210 L CB -0.623 41.240 42.059 -0.327 0.000 0.896 210 L HN 0.375 nan 8.230 nan 0.000 0.433 211 E N -0.213 119.924 120.200 -0.105 0.000 2.047 211 E HA -0.184 4.156 4.350 -0.017 0.000 0.191 211 E C 2.225 178.798 176.600 -0.045 0.000 0.987 211 E CA 1.574 57.934 56.400 -0.066 0.000 0.799 211 E CB -0.089 29.575 29.700 -0.060 0.000 0.752 211 E HN 0.468 nan 8.360 nan 0.000 0.449 212 V N 0.024 119.911 119.914 -0.044 0.000 2.453 212 V HA -0.137 3.973 4.120 -0.017 0.000 0.247 212 V C 1.596 177.677 176.094 -0.021 0.000 1.048 212 V CA 1.575 63.857 62.300 -0.029 0.000 1.049 212 V CB -0.462 31.344 31.823 -0.028 0.000 0.672 212 V HN 0.098 nan 8.190 nan 0.000 0.457 213 N N 1.192 119.878 118.700 -0.022 0.000 2.443 213 N HA -0.008 4.722 4.740 -0.017 0.000 0.184 213 N C 0.987 176.498 175.510 0.001 0.000 1.037 213 N CA 1.059 54.107 53.050 -0.004 0.000 0.896 213 N CB -0.268 38.224 38.487 0.010 0.000 0.959 213 N HN 0.686 nan 8.380 nan 0.000 0.442 214 S N 0.000 115.694 115.700 -0.011 0.000 2.498 214 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 214 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 214 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517