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 1yij_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N 0.080 120.573 120.500 -0.011 0.000 2.720 2 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 2 R C 0.079 176.368 176.300 -0.017 0.000 0.991 2 R CA -0.973 55.122 56.100 -0.009 0.000 1.010 2 R CB 1.209 31.511 30.300 0.002 0.000 1.141 2 R HN 0.412 nan 8.270 nan 0.000 0.494 3 R N 2.236 122.725 120.500 -0.019 0.000 2.623 3 R HA 0.085 4.425 4.340 -0.000 0.000 0.271 3 R C 0.705 176.992 176.300 -0.022 0.000 1.043 3 R CA 0.015 56.097 56.100 -0.031 0.000 1.083 3 R CB -0.230 30.049 30.300 -0.035 0.000 0.974 3 R HN 0.620 nan 8.270 nan 0.000 0.436 4 I N -1.261 119.287 120.570 -0.037 0.000 3.211 4 I HA 0.003 4.173 4.170 -0.000 0.000 0.297 4 I C 1.567 177.684 176.117 0.000 0.000 1.095 4 I CA -0.588 60.709 61.300 -0.004 0.000 1.239 4 I CB 0.553 38.530 38.000 -0.037 0.000 1.455 4 I HN 0.559 nan 8.210 nan 0.000 0.630 5 Q N 2.023 121.849 119.800 0.043 0.000 2.096 5 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 5 Q C 1.966 177.935 176.000 -0.051 0.000 0.982 5 Q CA 2.191 58.017 55.803 0.037 0.000 0.850 5 Q CB -0.422 28.371 28.738 0.092 0.000 0.901 5 Q HN 1.056 nan 8.270 nan 0.000 0.422 6 G N 0.024 108.800 108.800 -0.039 0.000 2.479 6 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G C 1.096 175.913 174.900 -0.139 0.000 1.115 6 G CA 0.658 45.710 45.100 -0.080 0.000 0.757 6 G HN 0.421 nan 8.290 nan 0.000 0.560 7 Q N -0.836 118.886 119.800 -0.131 0.000 2.250 7 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 7 Q C 2.775 178.656 176.000 -0.199 0.000 0.941 7 Q CA 0.164 55.885 55.803 -0.137 0.000 0.872 7 Q CB 0.084 28.767 28.738 -0.092 0.000 0.965 7 Q HN 0.170 nan 8.270 nan 0.000 0.480 8 R N 0.866 121.219 120.500 -0.244 0.000 2.096 8 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 8 R C 2.002 177.862 176.300 -0.733 0.000 1.127 8 R CA 1.171 57.077 56.100 -0.323 0.000 0.968 8 R CB -0.253 29.953 30.300 -0.156 0.000 0.861 8 R HN 0.153 nan 8.270 nan 0.000 0.440 9 R N -0.828 119.054 120.500 -1.029 0.000 2.122 9 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 9 R C 2.270 178.285 176.300 -0.476 0.000 1.129 9 R CA 1.833 57.282 56.100 -1.085 0.000 0.925 9 R CB -1.089 28.897 30.300 -0.523 0.000 0.850 9 R HN 0.440 nan 8.270 nan 0.000 0.431 10 G N 0.976 109.609 108.800 -0.279 0.000 2.545 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.222 10 G C 1.288 176.123 174.900 -0.109 0.000 1.126 10 G CA 1.017 46.029 45.100 -0.147 0.000 0.754 10 G HN 0.357 nan 8.290 nan 0.000 0.583 11 R N 0.170 120.594 120.500 -0.127 0.000 2.249 11 R HA 0.036 4.376 4.340 -0.000 0.000 0.230 11 R C 1.899 178.192 176.300 -0.012 0.000 1.121 11 R CA 0.474 56.539 56.100 -0.058 0.000 0.997 11 R CB -0.394 29.879 30.300 -0.044 0.000 0.867 11 R HN 0.449 nan 8.270 nan 0.000 0.465 12 G N 1.891 110.687 108.800 -0.007 0.000 2.273 12 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 12 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 12 G C 0.295 175.262 174.900 0.111 0.000 1.047 12 G CA 0.590 45.726 45.100 0.061 0.000 0.869 12 G HN 0.476 nan 8.290 nan 0.000 0.502 13 T N -2.804 111.864 114.554 0.190 0.000 2.754 13 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 13 T C 1.661 176.453 174.700 0.153 0.000 0.997 13 T CA 0.669 62.871 62.100 0.170 0.000 0.982 13 T CB 1.560 70.548 68.868 0.201 0.000 1.027 13 T HN 0.758 nan 8.240 nan 0.000 0.529 14 S N 0.574 116.314 115.700 0.067 0.000 2.369 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 2.133 176.714 174.600 -0.031 0.000 1.043 14 S CA 2.383 60.592 58.200 0.016 0.000 1.074 14 S CB -1.540 61.654 63.200 -0.010 0.000 0.962 14 S HN 0.857 nan 8.310 nan 0.000 0.433 15 T N 0.879 115.361 114.554 -0.120 0.000 2.714 15 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 15 T C 1.207 175.635 174.700 -0.454 0.000 1.036 15 T CA 2.013 63.904 62.100 -0.348 0.000 1.148 15 T CB -0.524 67.984 68.868 -0.599 0.000 0.856 15 T HN 0.558 nan 8.240 nan 0.000 0.462 16 F N 0.113 120.071 119.950 0.014 0.000 2.746 16 F HA 0.312 4.839 4.527 -0.000 0.000 0.297 16 F C 1.503 177.313 175.800 0.016 0.000 1.113 16 F CA -0.377 57.634 58.000 0.018 0.000 1.367 16 F CB 0.023 39.032 39.000 0.016 0.000 1.111 16 F HN -0.194 nan 8.300 nan 0.000 0.590 17 R N 0.875 121.456 120.500 0.136 0.000 2.615 17 R HA 0.554 4.894 4.340 -0.000 0.000 0.270 17 R C 0.057 176.380 176.300 0.038 0.000 1.081 17 R CA -0.272 55.878 56.100 0.084 0.000 1.154 17 R CB 0.634 30.968 30.300 0.056 0.000 1.063 17 R HN 0.089 nan 8.270 nan 0.000 0.519 18 A N 2.854 125.685 122.820 0.019 0.000 2.316 18 A HA 0.307 4.627 4.320 -0.000 0.000 0.284 18 A C -1.883 175.599 177.584 -0.170 0.000 1.115 18 A CA -1.469 50.546 52.037 -0.037 0.000 0.812 18 A CB 0.323 19.343 19.000 0.033 0.000 1.064 18 A HN 0.558 nan 8.150 nan 0.000 0.489 19 P HA 0.037 nan 4.420 nan 0.000 0.249 19 P C 0.690 177.556 177.300 -0.724 0.000 1.686 19 P CA 0.183 63.073 63.100 -0.349 0.000 0.873 19 P CB -0.241 31.269 31.700 -0.317 0.000 1.828 20 S N 1.409 116.751 115.700 -0.597 0.000 2.408 20 S HA -0.239 4.231 4.470 -0.000 0.000 0.241 20 S C 1.785 176.198 174.600 -0.312 0.000 1.080 20 S CA 1.989 59.871 58.200 -0.530 0.000 1.109 20 S CB -1.289 61.831 63.200 -0.133 0.000 0.966 20 S HN 0.640 nan 8.310 nan 0.000 0.449 21 H N 0.494 119.445 119.070 -0.197 0.000 2.560 21 H HA 0.115 4.671 4.556 -0.000 0.000 0.283 21 H C 1.498 176.786 175.328 -0.066 0.000 1.028 21 H CA 0.913 56.905 56.048 -0.093 0.000 1.221 21 H CB -0.310 29.411 29.762 -0.068 0.000 1.363 21 H HN 0.361 nan 8.280 nan 0.000 0.594 22 R N -0.322 119.811 120.500 -0.612 0.000 2.397 22 R HA 0.187 4.527 4.340 -0.000 0.000 0.241 22 R C -0.306 175.996 176.300 0.004 0.000 0.914 22 R CA -0.241 55.649 56.100 -0.349 0.000 1.071 22 R CB 0.547 30.581 30.300 -0.443 0.000 1.116 22 R HN 0.303 nan 8.270 nan 0.000 0.524 23 Y N 0.553 120.785 120.300 -0.115 0.000 2.301 23 Y HA 0.094 4.644 4.550 -0.000 0.000 0.325 23 Y C 1.403 177.275 175.900 -0.047 0.000 1.203 23 Y CA -0.635 57.422 58.100 -0.071 0.000 1.255 23 Y CB 1.441 39.867 38.460 -0.056 0.000 1.232 23 Y HN -0.155 nan 8.280 nan 0.000 0.501 24 K N 2.128 122.586 120.400 0.096 0.000 2.020 24 K HA 0.218 4.537 4.320 -0.000 0.000 0.206 24 K C -0.067 176.548 176.600 0.024 0.000 1.038 24 K CA 0.762 57.071 56.287 0.037 0.000 0.947 24 K CB 0.174 32.672 32.500 -0.004 0.000 0.744 24 K HN 0.608 nan 8.250 nan 0.000 0.442 25 A N 1.127 123.941 122.820 -0.009 0.000 2.549 25 A HA 0.234 4.554 4.320 -0.000 0.000 0.297 25 A C -1.773 175.793 177.584 -0.031 0.000 1.061 25 A CA -0.699 51.333 52.037 -0.009 0.000 0.690 25 A CB 1.568 20.562 19.000 -0.010 0.000 1.287 25 A HN 0.131 nan 8.150 nan 0.000 0.402 26 D N 2.460 122.850 120.400 -0.016 0.000 2.517 26 D HA 0.305 4.945 4.640 -0.000 0.000 0.220 26 D C -0.038 176.233 176.300 -0.049 0.000 1.158 26 D CA -0.046 53.936 54.000 -0.031 0.000 0.992 26 D CB -0.501 40.291 40.800 -0.013 0.000 1.058 26 D HN 0.441 nan 8.370 nan 0.000 0.516 27 L N 2.915 124.097 121.223 -0.069 0.000 2.700 27 L HA 0.046 4.386 4.340 -0.000 0.000 0.276 27 L C 0.702 177.502 176.870 -0.116 0.000 1.200 27 L CA 0.841 55.634 54.840 -0.079 0.000 0.951 27 L CB -0.058 41.947 42.059 -0.091 0.000 1.226 27 L HN 0.283 nan 8.230 nan 0.000 0.489 28 E N 1.819 121.955 120.200 -0.106 0.000 2.352 28 E HA 0.323 4.673 4.350 -0.000 0.000 0.280 28 E C -1.099 175.448 176.600 -0.089 0.000 0.930 28 E CA -1.026 55.283 56.400 -0.153 0.000 0.765 28 E CB 1.757 31.401 29.700 -0.092 0.000 1.219 28 E HN 0.431 nan 8.360 nan 0.000 0.434 29 H N 1.630 120.686 119.070 -0.023 0.000 2.871 29 H HA 0.105 4.661 4.556 -0.000 0.000 0.355 29 H C 0.498 175.795 175.328 -0.052 0.000 1.092 29 H CA 0.535 56.570 56.048 -0.023 0.000 1.420 29 H CB 0.505 30.254 29.762 -0.022 0.000 1.400 29 H HN 0.227 nan 8.280 nan 0.000 0.604 30 R N 1.609 122.141 120.500 0.052 0.000 2.726 30 R HA 0.166 4.506 4.340 -0.000 0.000 0.272 30 R C 0.106 176.365 176.300 -0.069 0.000 1.097 30 R CA -0.228 55.817 56.100 -0.092 0.000 1.198 30 R CB 0.645 30.760 30.300 -0.307 0.000 1.114 30 R HN 0.538 nan 8.270 nan 0.000 0.550 31 K N 0.585 120.928 120.400 -0.096 0.000 2.221 31 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 31 K C -1.221 175.326 176.600 -0.089 0.000 0.944 31 K CA -0.634 55.612 56.287 -0.068 0.000 0.823 31 K CB 2.190 34.660 32.500 -0.050 0.000 1.113 31 K HN 0.155 nan 8.250 nan 0.000 0.431 32 V N 3.123 122.997 119.914 -0.067 0.000 2.525 32 V HA 0.049 4.169 4.120 -0.000 0.000 0.299 32 V C 0.346 176.416 176.094 -0.040 0.000 1.034 32 V CA -0.787 61.476 62.300 -0.062 0.000 0.863 32 V CB 1.439 33.226 31.823 -0.060 0.000 0.999 32 V HN 0.775 nan 8.190 nan 0.000 0.423 33 E N 2.096 122.275 120.200 -0.034 0.000 2.136 33 E HA -0.168 4.182 4.350 -0.000 0.000 0.208 33 E C 0.773 177.362 176.600 -0.019 0.000 1.035 33 E CA 2.230 58.616 56.400 -0.023 0.000 0.838 33 E CB 0.066 29.755 29.700 -0.019 0.000 0.748 33 E HN 0.829 nan 8.360 nan 0.000 0.459 34 D N -5.318 115.071 120.400 -0.019 0.000 3.914 34 D HA 0.085 4.725 4.640 -0.000 0.000 0.368 34 D C 0.851 177.143 176.300 -0.012 0.000 1.605 34 D CA 0.525 54.517 54.000 -0.015 0.000 0.896 34 D CB -0.344 40.450 40.800 -0.010 0.000 1.465 34 D HN 0.245 nan 8.370 nan 0.000 0.553 35 G N 1.111 109.907 108.800 -0.007 0.000 3.163 35 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.227 35 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.227 35 G C 0.645 175.544 174.900 -0.002 0.000 1.300 35 G CA 2.170 47.267 45.100 -0.003 0.000 0.867 35 G HN 1.667 nan 8.290 nan 0.000 0.533 36 D N -2.601 117.797 120.400 -0.005 0.000 2.505 36 D HA -0.240 4.400 4.640 -0.000 0.000 0.175 36 D C 1.803 178.109 176.300 0.010 0.000 0.932 36 D CA 2.501 56.501 54.000 -0.001 0.000 1.006 36 D CB -1.820 38.981 40.800 0.001 0.000 1.060 36 D HN 1.883 nan 8.370 nan 0.000 0.471 37 V N -0.956 118.964 119.914 0.010 0.000 2.909 37 V HA -0.061 4.059 4.120 -0.000 0.000 0.265 37 V C 1.455 177.571 176.094 0.037 0.000 1.128 37 V CA 0.996 63.308 62.300 0.020 0.000 1.149 37 V CB -0.973 30.859 31.823 0.015 0.000 0.725 37 V HN 0.392 nan 8.190 nan 0.000 0.511 38 I N 2.033 122.623 120.570 0.034 0.000 2.533 38 I HA 0.580 4.750 4.170 -0.000 0.000 0.284 38 I C 0.469 176.677 176.117 0.151 0.000 1.109 38 I CA 0.862 62.203 61.300 0.068 0.000 1.412 38 I CB -0.021 37.971 38.000 -0.015 0.000 1.396 38 I HN 0.503 nan 8.210 nan 0.000 0.543 39 A N 4.787 127.749 122.820 0.238 0.000 2.609 39 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 39 A C -0.371 177.341 177.584 0.213 0.000 1.096 39 A CA -0.161 52.007 52.037 0.219 0.000 0.684 39 A CB 1.993 21.049 19.000 0.093 0.000 1.282 39 A HN 0.813 nan 8.150 nan 0.000 0.412 40 G N -0.862 107.899 108.800 -0.064 0.000 2.649 40 G HA2 0.625 4.585 3.960 -0.000 0.000 0.290 40 G HA3 0.625 4.585 3.960 -0.000 0.000 0.290 40 G C -1.200 173.525 174.900 -0.292 0.000 1.426 40 G CA -0.236 44.648 45.100 -0.359 0.000 0.794 40 G HN 0.862 nan 8.290 nan 0.000 0.483 41 T N 0.388 114.780 114.554 -0.270 0.000 2.823 41 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 41 T C 0.096 174.689 174.700 -0.178 0.000 0.998 41 T CA -0.343 61.653 62.100 -0.173 0.000 0.994 41 T CB 1.800 70.606 68.868 -0.105 0.000 0.960 41 T HN 0.440 nan 8.240 nan 0.000 0.448 42 V N 4.252 124.088 119.914 -0.129 0.000 2.446 42 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 42 V C 1.152 177.201 176.094 -0.075 0.000 1.030 42 V CA 0.248 62.487 62.300 -0.101 0.000 1.033 42 V CB 0.740 32.522 31.823 -0.068 0.000 0.993 42 V HN 0.853 nan 8.190 nan 0.000 0.477 43 V N 3.011 122.883 119.914 -0.070 0.000 3.125 43 V HA 0.220 4.340 4.120 -0.000 0.000 0.249 43 V C 0.427 176.503 176.094 -0.031 0.000 1.113 43 V CA 0.968 63.239 62.300 -0.047 0.000 1.106 43 V CB 0.158 31.955 31.823 -0.044 0.000 0.768 43 V HN 0.988 nan 8.190 nan 0.000 0.468 44 D N -1.549 118.834 120.400 -0.029 0.000 2.710 44 D HA 0.323 4.963 4.640 -0.000 0.000 0.276 44 D C -1.944 174.347 176.300 -0.014 0.000 1.267 44 D CA -0.382 53.608 54.000 -0.017 0.000 0.772 44 D CB 2.057 42.851 40.800 -0.010 0.000 1.299 44 D HN -0.179 nan 8.370 nan 0.000 0.421 45 I N 2.321 122.888 120.570 -0.006 0.000 2.411 45 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 45 I C 0.254 176.378 176.117 0.011 0.000 1.012 45 I CA -0.379 60.921 61.300 -0.001 0.000 1.119 45 I CB 1.137 39.137 38.000 0.000 0.000 1.261 45 I HN 0.317 nan 8.210 nan 0.000 0.448 46 E N 3.468 123.676 120.200 0.014 0.000 2.281 46 E HA 0.395 4.745 4.350 -0.000 0.000 0.257 46 E C -0.954 175.679 176.600 0.055 0.000 0.971 46 E CA -0.902 55.518 56.400 0.034 0.000 0.839 46 E CB 1.817 31.530 29.700 0.022 0.000 1.238 46 E HN 0.461 nan 8.360 nan 0.000 0.412 47 H N 0.480 119.538 119.070 -0.019 0.000 2.527 47 H HA 0.161 4.717 4.556 -0.000 0.000 0.321 47 H C -1.255 174.054 175.328 -0.031 0.000 1.087 47 H CA -0.492 55.542 56.048 -0.024 0.000 1.337 47 H CB 0.939 30.690 29.762 -0.020 0.000 1.440 47 H HN 0.249 nan 8.280 nan 0.000 0.490 48 D N 5.749 125.791 120.400 -0.597 0.000 2.412 48 D HA 0.201 4.841 4.640 -0.000 0.000 0.224 48 D C -1.874 174.037 176.300 -0.649 0.000 1.093 48 D CA -2.656 51.063 54.000 -0.469 0.000 0.850 48 D CB 1.573 42.191 40.800 -0.304 0.000 1.046 48 D HN 0.409 nan 8.370 nan 0.000 0.507 49 P HA -0.099 nan 4.420 nan 0.000 0.219 49 P C 0.773 177.928 177.300 -0.240 0.000 1.146 49 P CA 0.956 63.952 63.100 -0.173 0.000 0.808 49 P CB 0.305 32.045 31.700 0.067 0.000 0.779 50 A N -0.611 121.867 122.820 -0.570 0.000 2.072 50 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 50 A C 1.891 179.254 177.584 -0.368 0.000 1.156 50 A CA 0.833 52.393 52.037 -0.794 0.000 0.701 50 A CB -0.377 17.847 19.000 -1.293 0.000 0.816 50 A HN 0.130 nan 8.150 nan 0.000 0.458 51 R N -1.501 118.823 120.500 -0.294 0.000 2.531 51 R HA 0.251 4.591 4.340 -0.000 0.000 0.316 51 R C 0.102 176.326 176.300 -0.126 0.000 0.955 51 R CA 0.508 56.500 56.100 -0.180 0.000 1.120 51 R CB 0.363 30.563 30.300 -0.166 0.000 1.361 51 R HN 0.226 nan 8.270 nan 0.000 0.534 52 S N 0.480 116.089 115.700 -0.151 0.000 3.614 52 S HA -0.206 4.263 4.470 -0.000 0.000 0.360 52 S C -0.222 174.368 174.600 -0.016 0.000 1.023 52 S CA 0.822 59.011 58.200 -0.017 0.000 1.114 52 S CB -1.047 62.185 63.200 0.052 0.000 0.907 52 S HN 0.654 nan 8.310 nan 0.000 0.470 53 A N 0.611 123.365 122.820 -0.111 0.000 2.587 53 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 53 A C -2.909 174.628 177.584 -0.078 0.000 1.087 53 A CA -1.674 50.332 52.037 -0.052 0.000 0.692 53 A CB 1.413 20.381 19.000 -0.055 0.000 1.291 53 A HN 0.121 nan 8.150 nan 0.000 0.407 54 P HA 0.395 nan 4.420 nan 0.000 0.274 54 P C -0.654 176.623 177.300 -0.038 0.000 1.231 54 P CA 0.015 63.108 63.100 -0.012 0.000 0.790 54 P CB 1.483 33.190 31.700 0.012 0.000 0.951 55 V N 1.279 121.171 119.914 -0.036 0.000 3.007 55 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 55 V C -1.028 175.056 176.094 -0.018 0.000 1.120 55 V CA -0.981 61.298 62.300 -0.036 0.000 0.980 55 V CB 2.185 33.973 31.823 -0.058 0.000 1.033 55 V HN 0.781 nan 8.190 nan 0.000 0.429 56 A N 4.078 126.891 122.820 -0.012 0.000 2.303 56 A HA 0.913 5.233 4.320 -0.000 0.000 0.320 56 A C -0.013 177.564 177.584 -0.013 0.000 1.192 56 A CA -0.043 51.986 52.037 -0.013 0.000 0.821 56 A CB 1.246 20.238 19.000 -0.015 0.000 1.188 56 A HN 1.709 nan 8.150 nan 0.000 0.492 57 A N 2.059 124.868 122.820 -0.019 0.000 2.409 57 A HA 0.594 4.914 4.320 -0.000 0.000 0.262 57 A C -0.289 177.261 177.584 -0.056 0.000 1.113 57 A CA -0.134 51.891 52.037 -0.020 0.000 0.790 57 A CB 0.156 19.148 19.000 -0.015 0.000 1.046 57 A HN 1.191 nan 8.150 nan 0.000 0.496 58 V N 3.021 122.889 119.914 -0.077 0.000 2.760 58 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 58 V C -0.318 175.621 176.094 -0.257 0.000 1.077 58 V CA -0.644 61.525 62.300 -0.218 0.000 0.910 58 V CB 1.976 33.587 31.823 -0.353 0.000 1.008 58 V HN 0.988 nan 8.190 nan 0.000 0.424 59 E N 3.360 123.387 120.200 -0.287 0.000 2.133 59 E HA 0.507 4.857 4.350 -0.000 0.000 0.274 59 E C -1.360 175.068 176.600 -0.287 0.000 0.930 59 E CA -0.320 55.975 56.400 -0.176 0.000 0.770 59 E CB 1.667 31.319 29.700 -0.081 0.000 1.104 59 E HN 0.484 nan 8.360 nan 0.000 0.403 60 F N 1.052 121.005 119.950 0.005 0.000 2.380 60 F HA 0.140 4.667 4.527 -0.000 0.000 0.321 60 F C 1.811 177.613 175.800 0.004 0.000 1.103 60 F CA -0.342 57.661 58.000 0.005 0.000 1.067 60 F CB 0.781 39.784 39.000 0.006 0.000 1.265 60 F HN 0.517 nan 8.300 nan 0.000 0.517 61 E N 0.214 120.536 120.200 0.205 0.000 2.171 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 61 E C 0.534 177.191 176.600 0.095 0.000 0.997 61 E CA 1.463 57.930 56.400 0.111 0.000 0.810 61 E CB -0.224 29.532 29.700 0.094 0.000 0.738 61 E HN 0.528 nan 8.360 nan 0.000 0.467 62 D N -0.847 119.623 120.400 0.117 0.000 2.706 62 D HA 0.082 4.722 4.640 -0.000 0.000 0.236 62 D C 1.119 177.464 176.300 0.075 0.000 1.231 62 D CA 0.457 54.501 54.000 0.072 0.000 0.828 62 D CB 0.247 41.073 40.800 0.043 0.000 1.015 62 D HN 0.221 nan 8.370 nan 0.000 0.484 63 G N 0.744 109.595 108.800 0.085 0.000 2.353 63 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.258 63 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.258 63 G C 0.131 175.088 174.900 0.095 0.000 1.013 63 G CA 0.288 45.432 45.100 0.073 0.000 0.622 63 G HN 0.485 nan 8.290 nan 0.000 0.535 64 D N 0.985 121.463 120.400 0.129 0.000 2.472 64 D HA 0.303 4.943 4.640 -0.000 0.000 0.248 64 D C 0.775 177.212 176.300 0.229 0.000 1.174 64 D CA 0.413 54.503 54.000 0.150 0.000 0.883 64 D CB 0.756 41.621 40.800 0.109 0.000 1.149 64 D HN 0.372 nan 8.370 nan 0.000 0.488 65 R N 2.963 123.549 120.500 0.143 0.000 2.265 65 R HA 0.406 4.746 4.340 -0.000 0.000 0.328 65 R C -0.949 175.424 176.300 0.121 0.000 0.969 65 R CA -0.422 55.748 56.100 0.116 0.000 0.832 65 R CB 0.582 30.917 30.300 0.059 0.000 1.139 65 R HN 0.344 nan 8.270 nan 0.000 0.457 66 R N 3.590 124.182 120.500 0.153 0.000 2.643 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 66 R C -0.868 175.495 176.300 0.106 0.000 1.037 66 R CA -0.835 55.344 56.100 0.132 0.000 0.894 66 R CB 1.726 32.127 30.300 0.169 0.000 1.238 66 R HN 0.393 nan 8.270 nan 0.000 0.459 67 L N 2.851 124.111 121.223 0.062 0.000 2.417 67 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 67 L C -0.030 176.869 176.870 0.048 0.000 1.158 67 L CA -0.159 54.703 54.840 0.036 0.000 0.819 67 L CB 0.696 42.760 42.059 0.008 0.000 1.112 67 L HN 0.529 nan 8.230 nan 0.000 0.458 68 I N 2.560 123.153 120.570 0.038 0.000 2.730 68 I HA 0.217 4.387 4.170 -0.000 0.000 0.298 68 I C -0.682 175.445 176.117 0.018 0.000 1.089 68 I CA -0.927 60.403 61.300 0.051 0.000 1.041 68 I CB 2.090 40.151 38.000 0.102 0.000 1.235 68 I HN 0.336 nan 8.210 nan 0.000 0.423 69 L N 6.764 127.992 121.223 0.008 0.000 2.678 69 L HA 0.267 4.607 4.340 -0.000 0.000 0.276 69 L C 0.134 177.013 176.870 0.015 0.000 1.142 69 L CA 0.366 55.201 54.840 -0.009 0.000 0.961 69 L CB -0.347 41.697 42.059 -0.025 0.000 1.291 69 L HN 0.674 nan 8.230 nan 0.000 0.476 70 A N 8.358 131.180 122.820 0.003 0.000 2.409 70 A HA 0.627 4.947 4.320 -0.000 0.000 0.262 70 A C -2.221 175.369 177.584 0.010 0.000 1.113 70 A CA -1.008 51.034 52.037 0.008 0.000 0.790 70 A CB -0.071 18.928 19.000 -0.001 0.000 1.046 70 A HN 0.644 nan 8.150 nan 0.000 0.496 71 P HA 0.277 nan 4.420 nan 0.000 0.293 71 P C -0.258 177.048 177.300 0.009 0.000 1.304 71 P CA -0.681 62.429 63.100 0.017 0.000 0.767 71 P CB 0.523 32.238 31.700 0.024 0.000 1.247 72 E N -0.310 119.895 120.200 0.009 0.000 2.366 72 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 72 E C 0.520 177.122 176.600 0.004 0.000 1.051 72 E CA 0.111 56.514 56.400 0.005 0.000 0.884 72 E CB -0.357 29.346 29.700 0.004 0.000 1.006 72 E HN 0.696 nan 8.360 nan 0.000 0.417 73 G N 2.200 111.001 108.800 0.001 0.000 2.141 73 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 73 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 73 G C -0.209 174.690 174.900 -0.002 0.000 0.982 73 G CA 0.122 45.222 45.100 -0.000 0.000 0.662 73 G HN 0.444 nan 8.290 nan 0.000 0.527 74 V N 0.593 120.506 119.914 -0.003 0.000 2.394 74 V HA 0.804 4.924 4.120 -0.000 0.000 0.282 74 V C 0.899 176.987 176.094 -0.010 0.000 1.031 74 V CA 0.271 62.568 62.300 -0.007 0.000 0.881 74 V CB 1.439 33.259 31.823 -0.005 0.000 0.982 74 V HN 0.813 nan 8.190 nan 0.000 0.451 75 G N 2.889 111.680 108.800 -0.014 0.000 2.630 75 G HA2 0.613 4.573 3.960 -0.000 0.000 0.296 75 G HA3 0.613 4.573 3.960 -0.000 0.000 0.296 75 G C -0.787 174.100 174.900 -0.022 0.000 1.285 75 G CA -0.776 44.315 45.100 -0.015 0.000 0.958 75 G HN 0.521 nan 8.290 nan 0.000 0.479 76 V N 0.721 120.622 119.914 -0.021 0.000 2.788 76 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 76 V C 1.724 177.802 176.094 -0.027 0.000 1.069 76 V CA 1.914 64.199 62.300 -0.026 0.000 1.173 76 V CB 0.425 32.235 31.823 -0.021 0.000 0.925 76 V HN 2.013 nan 8.190 nan 0.000 0.492 77 G N 3.599 112.378 108.800 -0.034 0.000 2.399 77 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 77 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 77 G C -0.036 174.843 174.900 -0.036 0.000 1.096 77 G CA 0.063 45.144 45.100 -0.032 0.000 0.650 77 G HN 0.738 nan 8.290 nan 0.000 0.512 78 D N 1.527 121.907 120.400 -0.034 0.000 2.474 78 D HA 0.412 5.052 4.640 -0.000 0.000 0.232 78 D C 0.499 176.771 176.300 -0.047 0.000 1.177 78 D CA 0.877 54.856 54.000 -0.034 0.000 0.876 78 D CB 0.547 41.330 40.800 -0.029 0.000 1.208 78 D HN 0.566 nan 8.370 nan 0.000 0.464 79 E N 1.258 121.435 120.200 -0.039 0.000 2.176 79 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 79 E C -1.028 175.551 176.600 -0.035 0.000 0.893 79 E CA -0.613 55.759 56.400 -0.047 0.000 0.761 79 E CB 0.689 30.370 29.700 -0.031 0.000 1.133 79 E HN 0.321 nan 8.360 nan 0.000 0.409 80 L N 2.728 123.922 121.223 -0.049 0.000 2.332 80 L HA 0.520 4.860 4.340 -0.000 0.000 0.269 80 L C -0.045 176.845 176.870 0.034 0.000 1.016 80 L CA -0.888 53.946 54.840 -0.009 0.000 0.809 80 L CB 1.762 43.813 42.059 -0.013 0.000 1.280 80 L HN 0.538 nan 8.230 nan 0.000 0.447 81 Q N 0.473 120.312 119.800 0.065 0.000 2.421 81 Q HA 0.690 5.030 4.340 -0.000 0.000 0.280 81 Q C -1.665 174.392 176.000 0.094 0.000 1.085 81 Q CA -0.837 55.021 55.803 0.091 0.000 0.807 81 Q CB 3.444 32.212 28.738 0.051 0.000 1.405 81 Q HN 0.298 nan 8.270 nan 0.000 0.419 82 V N 0.642 120.613 119.914 0.095 0.000 2.524 82 V HA 0.902 5.022 4.120 -0.000 0.000 0.297 82 V C -0.128 175.967 176.094 0.001 0.000 1.035 82 V CA -0.337 61.985 62.300 0.037 0.000 0.867 82 V CB 1.421 33.266 31.823 0.036 0.000 1.004 82 V HN 0.969 nan 8.190 nan 0.000 0.426 83 G N 2.440 111.230 108.800 -0.017 0.000 2.336 83 G HA2 0.316 4.276 3.960 -0.000 0.000 0.300 83 G HA3 0.316 4.276 3.960 -0.000 0.000 0.300 83 G C -0.015 174.876 174.900 -0.015 0.000 1.375 83 G CA 0.015 45.104 45.100 -0.018 0.000 0.885 83 G HN 0.495 nan 8.290 nan 0.000 0.599 84 V N 0.212 120.119 119.914 -0.011 0.000 2.594 84 V HA -0.070 4.050 4.120 -0.000 0.000 0.253 84 V C 2.408 178.502 176.094 0.001 0.000 1.069 84 V CA 2.558 64.855 62.300 -0.004 0.000 1.082 84 V CB -0.255 31.567 31.823 -0.002 0.000 0.680 84 V HN 0.660 nan 8.190 nan 0.000 0.469 85 S N -0.450 115.251 115.700 0.002 0.000 2.540 85 S HA 0.464 4.934 4.470 -0.000 0.000 0.218 85 S C 1.059 175.663 174.600 0.007 0.000 0.977 85 S CA 0.217 58.419 58.200 0.005 0.000 0.918 85 S CB 0.052 63.255 63.200 0.005 0.000 0.806 85 S HN 0.575 nan 8.310 nan 0.000 0.496 86 A N 2.123 124.947 122.820 0.007 0.000 2.586 86 A HA 0.053 4.373 4.320 -0.000 0.000 0.231 86 A C 0.512 178.101 177.584 0.009 0.000 1.055 86 A CA 0.171 52.214 52.037 0.011 0.000 0.756 86 A CB 0.014 19.020 19.000 0.009 0.000 0.988 86 A HN 0.460 nan 8.150 nan 0.000 0.509 87 E N 0.220 120.426 120.200 0.010 0.000 2.422 87 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 87 E C -0.450 176.154 176.600 0.007 0.000 1.108 87 E CA -0.037 56.367 56.400 0.007 0.000 0.943 87 E CB 0.274 29.978 29.700 0.007 0.000 0.961 87 E HN 0.532 nan 8.360 nan 0.000 0.443 88 I N 3.122 123.695 120.570 0.005 0.000 2.261 88 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 88 I C -0.049 176.072 176.117 0.006 0.000 1.113 88 I CA -0.083 61.221 61.300 0.006 0.000 1.377 88 I CB -0.077 37.925 38.000 0.003 0.000 1.530 88 I HN 0.306 nan 8.210 nan 0.000 0.607 89 A N 5.257 128.082 122.820 0.007 0.000 2.485 89 A HA 0.861 5.181 4.320 -0.000 0.000 0.292 89 A C -2.774 174.816 177.584 0.010 0.000 1.147 89 A CA -1.762 50.279 52.037 0.007 0.000 0.750 89 A CB 1.107 20.110 19.000 0.005 0.000 1.331 89 A HN 0.126 nan 8.150 nan 0.000 0.419 90 P HA 0.352 nan 4.420 nan 0.000 0.268 90 P C 0.925 178.233 177.300 0.014 0.000 1.204 90 P CA 2.007 65.115 63.100 0.012 0.000 0.768 90 P CB 0.783 32.488 31.700 0.009 0.000 0.842 91 G N 1.770 110.583 108.800 0.021 0.000 2.234 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 91 G C 0.278 175.198 174.900 0.033 0.000 0.997 91 G CA -0.353 44.762 45.100 0.025 0.000 0.623 91 G HN 0.538 nan 8.290 nan 0.000 0.514 92 N N 0.904 119.619 118.700 0.025 0.000 2.509 92 N HA 0.628 5.368 4.740 -0.000 0.000 0.287 92 N C -0.350 175.163 175.510 0.006 0.000 1.121 92 N CA 0.383 53.448 53.050 0.023 0.000 0.977 92 N CB 1.312 39.809 38.487 0.017 0.000 1.167 92 N HN 0.153 nan 8.380 nan 0.000 0.476 93 T N 2.192 116.736 114.554 -0.017 0.000 2.792 93 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 93 T C -0.530 174.109 174.700 -0.101 0.000 0.990 93 T CA -0.680 61.359 62.100 -0.101 0.000 0.960 93 T CB 0.151 68.885 68.868 -0.223 0.000 0.939 93 T HN 0.396 nan 8.240 nan 0.000 0.439 94 L N 0.884 122.050 121.223 -0.095 0.000 2.540 94 L HA 0.763 5.103 4.340 -0.000 0.000 0.256 94 L C -3.007 173.832 176.870 -0.052 0.000 1.001 94 L CA -2.917 51.886 54.840 -0.062 0.000 0.843 94 L CB 1.736 43.782 42.059 -0.021 0.000 1.436 94 L HN 0.243 nan 8.230 nan 0.000 0.410 95 P HA 0.073 nan 4.420 nan 0.000 0.267 95 P C 0.942 178.245 177.300 0.006 0.000 1.200 95 P CA -0.112 62.978 63.100 -0.018 0.000 0.772 95 P CB 1.136 32.830 31.700 -0.010 0.000 0.855 96 L N 2.132 123.352 121.223 -0.005 0.000 2.089 96 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 96 L C 2.626 179.503 176.870 0.012 0.000 1.079 96 L CA 2.204 57.037 54.840 -0.012 0.000 0.758 96 L CB -1.041 40.977 42.059 -0.069 0.000 0.891 96 L HN 0.435 nan 8.230 nan 0.000 0.433 97 A N -0.232 122.590 122.820 0.004 0.000 1.883 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 97 A C 2.067 179.855 177.584 0.340 0.000 1.186 97 A CA 1.672 53.798 52.037 0.148 0.000 0.624 97 A CB -0.345 18.695 19.000 0.065 0.000 0.822 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 E N -0.073 120.217 120.200 0.150 0.000 2.482 98 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 98 E C 0.203 176.853 176.600 0.082 0.000 1.047 98 E CA 0.112 56.567 56.400 0.091 0.000 0.869 98 E CB -0.200 29.525 29.700 0.043 0.000 0.836 98 E HN 0.499 nan 8.360 nan 0.000 0.520 99 I N 4.077 124.731 120.570 0.139 0.000 2.395 99 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 99 I C -2.097 174.070 176.117 0.084 0.000 1.023 99 I CA -2.491 58.871 61.300 0.104 0.000 1.350 99 I CB 0.634 38.700 38.000 0.109 0.000 1.409 99 I HN -0.250 nan 8.210 nan 0.000 0.507 100 P HA 0.141 nan 4.420 nan 0.000 0.276 100 P C -0.309 176.989 177.300 -0.005 0.000 1.230 100 P CA -0.301 62.763 63.100 -0.060 0.000 0.776 100 P CB 0.764 32.438 31.700 -0.043 0.000 0.888 101 E N 1.041 121.220 120.200 -0.036 0.000 2.442 101 E HA 0.200 4.550 4.350 -0.000 0.000 0.260 101 E C 1.190 177.805 176.600 0.025 0.000 1.148 101 E CA 0.347 56.774 56.400 0.045 0.000 0.976 101 E CB -0.272 29.452 29.700 0.039 0.000 0.967 101 E HN 0.760 nan 8.360 nan 0.000 0.454 102 G N -0.084 108.737 108.800 0.034 0.000 2.166 102 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 102 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 102 G C -0.012 174.900 174.900 0.020 0.000 0.986 102 G CA 0.308 45.421 45.100 0.021 0.000 0.683 102 G HN 0.293 nan 8.290 nan 0.000 0.527 103 V N 1.179 121.110 119.914 0.028 0.000 2.384 103 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 103 V C -1.832 174.279 176.094 0.030 0.000 1.020 103 V CA -1.838 60.478 62.300 0.026 0.000 0.850 103 V CB 1.950 33.789 31.823 0.026 0.000 0.987 103 V HN 0.053 nan 8.190 nan 0.000 0.436 104 P HA 0.163 nan 4.420 nan 0.000 0.263 104 P C -0.673 176.647 177.300 0.033 0.000 1.195 104 P CA 0.422 63.538 63.100 0.026 0.000 0.762 104 P CB 0.599 32.311 31.700 0.021 0.000 0.799 105 V N 3.926 123.864 119.914 0.040 0.000 2.960 105 V HA 0.658 4.778 4.120 -0.000 0.000 0.315 105 V C 0.288 176.418 176.094 0.061 0.000 1.087 105 V CA -0.397 61.934 62.300 0.051 0.000 0.982 105 V CB 2.178 34.035 31.823 0.056 0.000 1.039 105 V HN 0.824 nan 8.190 nan 0.000 0.437 106 C N 0.967 120.313 119.300 0.075 0.000 3.236 106 C HA 0.774 5.234 4.460 -0.000 0.000 0.312 106 C C 0.160 175.220 174.990 0.116 0.000 1.374 106 C CA -0.958 58.110 59.018 0.083 0.000 1.455 106 C CB 1.115 28.891 27.740 0.061 0.000 1.834 106 C HN 1.066 nan 8.230 nan 0.000 0.460 107 N N 0.098 118.856 118.700 0.097 0.000 2.688 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.258 107 N C -0.468 175.140 175.510 0.165 0.000 1.016 107 N CA 0.839 53.934 53.050 0.074 0.000 0.747 107 N CB -0.993 37.518 38.487 0.040 0.000 0.895 107 N HN 0.839 nan 8.380 nan 0.000 0.543 108 V N 0.868 120.882 119.914 0.167 0.000 2.732 108 V HA 0.171 4.291 4.120 -0.000 0.000 0.297 108 V C 1.067 177.235 176.094 0.123 0.000 1.060 108 V CA -0.308 62.115 62.300 0.204 0.000 1.038 108 V CB 1.301 33.289 31.823 0.276 0.000 1.003 108 V HN 0.281 nan 8.190 nan 0.000 0.481 109 E N 1.781 122.058 120.200 0.128 0.000 2.301 109 E HA 0.233 4.582 4.350 -0.000 0.000 0.275 109 E C 0.661 177.295 176.600 0.056 0.000 1.030 109 E CA -0.151 56.268 56.400 0.031 0.000 0.852 109 E CB 1.555 31.300 29.700 0.074 0.000 1.060 109 E HN 0.664 nan 8.360 nan 0.000 0.401 110 S N 1.873 117.530 115.700 -0.071 0.000 2.356 110 S HA -0.053 4.417 4.470 -0.000 0.000 0.219 110 S C 0.917 175.567 174.600 0.083 0.000 1.036 110 S CA 0.472 58.728 58.200 0.094 0.000 0.965 110 S CB 0.260 63.419 63.200 -0.068 0.000 0.864 110 S HN 0.391 nan 8.310 nan 0.000 0.471 111 S N 2.519 118.230 115.700 0.017 0.000 2.451 111 S HA 0.531 5.001 4.470 -0.000 0.000 0.301 111 S C -2.903 171.706 174.600 0.015 0.000 1.116 111 S CA -2.097 56.115 58.200 0.020 0.000 1.093 111 S CB 1.362 64.564 63.200 0.005 0.000 1.017 111 S HN 0.261 nan 8.310 nan 0.000 0.482 112 P HA 0.127 nan 4.420 nan 0.000 0.258 112 P C 0.785 178.092 177.300 0.013 0.000 1.172 112 P CA 1.181 64.291 63.100 0.018 0.000 0.762 112 P CB 0.107 31.813 31.700 0.011 0.000 0.764 113 G N 3.969 112.782 108.800 0.023 0.000 2.175 113 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 113 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 113 G C 0.525 175.431 174.900 0.010 0.000 0.982 113 G CA 0.378 45.489 45.100 0.018 0.000 0.641 113 G HN 0.580 nan 8.290 nan 0.000 0.527 114 D N -0.157 120.243 120.400 -0.000 0.000 2.363 114 D HA 0.364 5.004 4.640 -0.000 0.000 0.220 114 D C 1.953 178.224 176.300 -0.048 0.000 0.994 114 D CA 1.255 55.236 54.000 -0.031 0.000 0.890 114 D CB -0.492 40.273 40.800 -0.057 0.000 0.906 114 D HN 1.638 nan 8.370 nan 0.000 0.530 115 G N -1.127 107.664 108.800 -0.014 0.000 2.175 115 G HA2 0.077 4.037 3.960 -0.000 0.000 0.244 115 G HA3 0.077 4.037 3.960 -0.000 0.000 0.244 115 G C 0.718 175.452 174.900 -0.276 0.000 0.982 115 G CA 0.056 45.108 45.100 -0.079 0.000 0.641 115 G HN 1.404 nan 8.290 nan 0.000 0.527 116 G N -1.066 107.630 108.800 -0.174 0.000 3.225 116 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 116 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 116 G C 0.053 174.800 174.900 -0.255 0.000 1.105 116 G CA 0.555 45.517 45.100 -0.230 0.000 0.831 116 G HN 0.727 nan 8.290 nan 0.000 0.578 117 K N 0.996 121.194 120.400 -0.337 0.000 2.485 117 K HA 0.256 4.576 4.320 -0.000 0.000 0.200 117 K C 0.944 177.302 176.600 -0.403 0.000 1.344 117 K CA 0.534 56.527 56.287 -0.489 0.000 0.948 117 K CB 0.228 32.202 32.500 -0.877 0.000 1.454 117 K HN 0.464 nan 8.250 nan 0.000 0.502 118 F N 1.795 121.742 119.950 -0.005 0.000 2.371 118 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 118 F C 0.782 176.583 175.800 0.001 0.000 1.107 118 F CA -0.678 57.322 58.000 -0.000 0.000 1.137 118 F CB 0.616 39.620 39.000 0.006 0.000 1.214 118 F HN 0.136 nan 8.300 nan 0.000 0.536 119 A N 2.399 125.345 122.820 0.211 0.000 1.900 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.251 119 A C 0.602 178.225 177.584 0.065 0.000 1.334 119 A CA 0.630 52.735 52.037 0.112 0.000 0.728 119 A CB -1.180 17.883 19.000 0.106 0.000 1.197 119 A HN 0.894 nan 8.150 nan 0.000 0.278 120 R N -0.220 120.301 120.500 0.035 0.000 2.538 120 R HA 0.464 4.804 4.340 -0.000 0.000 0.372 120 R C 0.585 176.879 176.300 -0.011 0.000 0.950 120 R CA 0.388 56.488 56.100 0.000 0.000 1.168 120 R CB 0.523 30.803 30.300 -0.032 0.000 1.542 120 R HN 1.209 nan 8.270 nan 0.000 0.536 121 A N 1.304 124.125 122.820 0.002 0.000 2.269 121 A HA 0.512 4.832 4.320 -0.000 0.000 0.319 121 A C 0.194 177.776 177.584 -0.004 0.000 1.110 121 A CA -0.363 51.670 52.037 -0.006 0.000 0.847 121 A CB 0.770 19.772 19.000 0.003 0.000 1.161 121 A HN 0.140 nan 8.150 nan 0.000 0.497 122 S N 0.140 115.834 115.700 -0.009 0.000 2.931 122 S HA 0.274 4.744 4.470 -0.000 0.000 0.342 122 S C 1.561 176.160 174.600 -0.001 0.000 1.220 122 S CA 1.348 59.544 58.200 -0.007 0.000 1.045 122 S CB -0.414 62.781 63.200 -0.009 0.000 0.758 122 S HN 2.242 nan 8.310 nan 0.000 0.508 123 G N 1.670 110.470 108.800 0.000 0.000 2.238 123 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.270 123 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.270 123 G C 0.466 175.371 174.900 0.008 0.000 0.977 123 G CA 0.621 45.722 45.100 0.003 0.000 0.639 123 G HN 1.443 nan 8.290 nan 0.000 0.544 124 V N -1.279 118.642 119.914 0.012 0.000 3.546 124 V HA 0.780 4.900 4.120 -0.000 0.000 0.296 124 V C -0.008 176.100 176.094 0.023 0.000 1.082 124 V CA 0.074 62.385 62.300 0.018 0.000 1.086 124 V CB 1.512 33.349 31.823 0.024 0.000 1.174 124 V HN 1.697 nan 8.190 nan 0.000 0.464 125 N N -0.726 117.990 118.700 0.027 0.000 3.171 125 N HA 0.665 5.405 4.740 -0.000 0.000 0.239 125 N C -0.910 174.618 175.510 0.031 0.000 1.275 125 N CA -0.113 52.956 53.050 0.032 0.000 0.920 125 N CB 1.194 39.697 38.487 0.026 0.000 1.554 125 N HN 1.179 nan 8.380 nan 0.000 0.504 126 A N 0.208 123.052 122.820 0.039 0.000 2.239 126 A HA 0.768 5.088 4.320 -0.000 0.000 0.303 126 A C -0.618 176.980 177.584 0.022 0.000 1.114 126 A CA -0.196 51.859 52.037 0.029 0.000 0.871 126 A CB 0.807 19.835 19.000 0.046 0.000 1.201 126 A HN 0.742 nan 8.150 nan 0.000 0.506 127 Q N -0.244 119.563 119.800 0.013 0.000 2.350 127 Q HA 0.478 4.818 4.340 -0.000 0.000 0.255 127 Q C -1.692 174.318 176.000 0.017 0.000 0.951 127 Q CA -0.362 55.450 55.803 0.015 0.000 0.751 127 Q CB 1.231 29.974 28.738 0.008 0.000 1.296 127 Q HN 0.684 nan 8.270 nan 0.000 0.453 128 L N 5.143 126.385 121.223 0.032 0.000 2.410 128 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 128 L C -0.693 176.208 176.870 0.051 0.000 1.144 128 L CA 0.862 55.728 54.840 0.043 0.000 0.863 128 L CB 0.224 42.328 42.059 0.075 0.000 1.140 128 L HN 0.987 nan 8.230 nan 0.000 0.463 129 L N 2.485 123.734 121.223 0.044 0.000 2.614 129 L HA 0.282 4.622 4.340 -0.000 0.000 0.185 129 L C 0.421 177.333 176.870 0.070 0.000 1.098 129 L CA 0.077 54.944 54.840 0.044 0.000 0.852 129 L CB -0.022 42.049 42.059 0.019 0.000 1.213 129 L HN 0.517 nan 8.230 nan 0.000 0.491 130 T N -0.763 113.827 114.554 0.058 0.000 2.855 130 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 130 T C -1.081 173.669 174.700 0.084 0.000 1.007 130 T CA -0.338 61.806 62.100 0.073 0.000 1.009 130 T CB 1.942 70.829 68.868 0.031 0.000 0.983 130 T HN 0.007 nan 8.240 nan 0.000 0.455 131 H N 0.827 119.897 119.070 0.000 0.000 2.693 131 H HA 0.779 5.335 4.556 -0.000 0.000 0.348 131 H C -0.317 175.012 175.328 0.001 0.000 1.222 131 H CA -0.170 55.879 56.048 0.002 0.000 1.270 131 H CB 1.439 31.202 29.762 0.001 0.000 1.798 131 H HN 0.621 nan 8.280 nan 0.000 0.592 132 D N -1.027 119.421 120.400 0.080 0.000 2.913 132 D HA 0.040 4.680 4.640 -0.000 0.000 0.293 132 D C 0.007 176.324 176.300 0.029 0.000 1.238 132 D CA -0.485 53.542 54.000 0.046 0.000 0.738 132 D CB 0.947 41.754 40.800 0.012 0.000 1.254 132 D HN 0.582 nan 8.370 nan 0.000 0.429 133 R N 0.071 120.585 120.500 0.024 0.000 2.240 133 R HA 0.168 4.508 4.340 -0.000 0.000 0.203 133 R C 1.278 177.579 176.300 0.002 0.000 1.011 133 R CA 0.665 56.776 56.100 0.018 0.000 1.007 133 R CB 0.249 30.560 30.300 0.018 0.000 0.911 133 R HN 0.304 nan 8.270 nan 0.000 0.468 134 N N -0.357 118.341 118.700 -0.003 0.000 2.607 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.207 134 N C 0.100 175.597 175.510 -0.021 0.000 1.040 134 N CA 0.373 53.418 53.050 -0.009 0.000 0.947 134 N CB 0.468 38.953 38.487 -0.004 0.000 1.293 134 N HN -0.074 nan 8.380 nan 0.000 0.446 135 V N 0.653 120.551 119.914 -0.026 0.000 2.680 135 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 135 V C -1.470 174.582 176.094 -0.071 0.000 1.052 135 V CA -0.791 61.486 62.300 -0.039 0.000 0.908 135 V CB 1.564 33.371 31.823 -0.025 0.000 1.001 135 V HN 0.270 nan 8.190 nan 0.000 0.431 136 A N 6.145 128.907 122.820 -0.096 0.000 2.285 136 A HA 0.751 5.071 4.320 -0.000 0.000 0.310 136 A C -0.755 176.779 177.584 -0.083 0.000 1.266 136 A CA -0.477 51.470 52.037 -0.150 0.000 0.832 136 A CB 1.192 20.055 19.000 -0.229 0.000 1.163 136 A HN 0.951 nan 8.150 nan 0.000 0.499 137 V N 3.362 123.242 119.914 -0.057 0.000 2.498 137 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 137 V C 0.017 176.092 176.094 -0.033 0.000 1.048 137 V CA -0.130 62.147 62.300 -0.039 0.000 0.967 137 V CB 1.183 32.992 31.823 -0.023 0.000 0.988 137 V HN 0.611 nan 8.190 nan 0.000 0.473 138 V N 4.772 124.660 119.914 -0.043 0.000 2.656 138 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 138 V C -0.106 175.954 176.094 -0.057 0.000 1.051 138 V CA -1.077 61.200 62.300 -0.038 0.000 0.893 138 V CB 2.074 33.877 31.823 -0.034 0.000 0.999 138 V HN 0.838 nan 8.190 nan 0.000 0.426 139 K N 4.807 125.184 120.400 -0.039 0.000 2.299 139 K HA 0.522 4.842 4.320 -0.000 0.000 0.268 139 K C -0.500 176.070 176.600 -0.050 0.000 1.075 139 K CA -0.459 55.801 56.287 -0.046 0.000 0.936 139 K CB 0.396 32.881 32.500 -0.025 0.000 1.228 139 K HN 0.596 nan 8.250 nan 0.000 0.454 140 L N 5.565 126.735 121.223 -0.088 0.000 2.482 140 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 140 L C -0.961 175.885 176.870 -0.040 0.000 1.228 140 L CA -1.403 53.386 54.840 -0.086 0.000 0.827 140 L CB 0.246 42.200 42.059 -0.174 0.000 1.099 140 L HN 0.562 nan 8.230 nan 0.000 0.494 141 P HA -0.173 nan 4.420 nan 0.000 0.222 141 P C 1.218 178.516 177.300 -0.003 0.000 1.142 141 P CA 1.347 64.447 63.100 0.001 0.000 0.788 141 P CB 0.072 31.783 31.700 0.018 0.000 0.767 142 S N -1.718 113.974 115.700 -0.014 0.000 2.522 142 S HA 0.210 4.680 4.470 -0.000 0.000 0.227 142 S C 1.740 176.331 174.600 -0.016 0.000 0.986 142 S CA 0.816 59.010 58.200 -0.011 0.000 0.929 142 S CB -1.028 62.162 63.200 -0.016 0.000 0.769 142 S HN 0.320 nan 8.310 nan 0.000 0.529 143 G N 0.881 109.667 108.800 -0.024 0.000 2.195 143 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.224 143 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.224 143 G C -0.152 174.729 174.900 -0.033 0.000 0.990 143 G CA 0.102 45.189 45.100 -0.022 0.000 0.639 143 G HN 0.774 nan 8.290 nan 0.000 0.514 144 E N 0.770 120.941 120.200 -0.049 0.000 2.373 144 E HA 0.493 4.843 4.350 -0.000 0.000 0.263 144 E C 0.405 176.960 176.600 -0.074 0.000 1.073 144 E CA -0.630 55.733 56.400 -0.062 0.000 0.894 144 E CB 0.223 29.875 29.700 -0.080 0.000 1.008 144 E HN 0.106 nan 8.360 nan 0.000 0.420 145 M N 3.796 123.357 119.600 -0.065 0.000 2.069 145 M HA 0.227 4.707 4.480 -0.000 0.000 0.349 145 M C -0.578 175.672 176.300 -0.084 0.000 1.194 145 M CA -0.607 54.655 55.300 -0.064 0.000 1.081 145 M CB 0.345 32.920 32.600 -0.041 0.000 1.500 145 M HN 0.276 nan 8.290 nan 0.000 0.438 146 K N 3.432 123.763 120.400 -0.115 0.000 2.253 146 K HA 0.345 4.665 4.320 -0.000 0.000 0.277 146 K C -0.457 176.090 176.600 -0.088 0.000 1.053 146 K CA -0.152 56.051 56.287 -0.140 0.000 0.892 146 K CB 0.740 33.078 32.500 -0.269 0.000 1.102 146 K HN 0.447 nan 8.250 nan 0.000 0.469 147 R N 4.204 124.668 120.500 -0.061 0.000 2.347 147 R HA 0.349 4.689 4.340 -0.000 0.000 0.304 147 R C -0.438 175.848 176.300 -0.025 0.000 1.072 147 R CA -0.107 55.970 56.100 -0.038 0.000 0.980 147 R CB 0.373 30.657 30.300 -0.026 0.000 0.986 147 R HN 0.497 nan 8.270 nan 0.000 0.448 148 L N 1.130 122.340 121.223 -0.022 0.000 2.376 148 L HA 0.295 4.635 4.340 -0.000 0.000 0.258 148 L C -0.340 176.522 176.870 -0.013 0.000 1.013 148 L CA -1.104 53.737 54.840 0.002 0.000 0.822 148 L CB 2.199 44.273 42.059 0.024 0.000 1.388 148 L HN 0.528 nan 8.230 nan 0.000 0.413 149 D N 3.265 123.667 120.400 0.003 0.000 2.417 149 D HA 0.057 4.697 4.640 -0.000 0.000 0.250 149 D C -1.612 174.673 176.300 -0.026 0.000 1.166 149 D CA -1.280 52.715 54.000 -0.008 0.000 0.881 149 D CB 1.725 42.528 40.800 0.006 0.000 1.164 149 D HN 0.257 nan 8.370 nan 0.000 0.467 150 P HA -0.172 nan 4.420 nan 0.000 0.223 150 P C 0.951 178.226 177.300 -0.042 0.000 1.144 150 P CA 0.795 63.844 63.100 -0.084 0.000 0.783 150 P CB 0.491 32.133 31.700 -0.098 0.000 0.771 151 Q N -0.571 119.217 119.800 -0.020 0.000 2.451 151 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 151 Q C 0.201 176.199 176.000 -0.003 0.000 0.947 151 Q CA 0.091 55.889 55.803 -0.009 0.000 0.937 151 Q CB -1.142 27.593 28.738 -0.004 0.000 1.025 151 Q HN 0.153 nan 8.270 nan 0.000 0.511 152 C N 2.484 121.786 119.300 0.004 0.000 2.627 152 C HA 0.236 4.696 4.460 -0.000 0.000 0.404 152 C C 0.519 175.518 174.990 0.015 0.000 1.340 152 C CA -0.538 58.494 59.018 0.023 0.000 1.758 152 C CB -0.781 26.989 27.740 0.049 0.000 2.501 152 C HN 0.389 nan 8.230 nan 0.000 0.588 153 R N 2.231 122.735 120.500 0.006 0.000 2.679 153 R HA 0.574 4.914 4.340 -0.000 0.000 0.269 153 R C -0.009 176.270 176.300 -0.035 0.000 1.076 153 R CA 0.037 56.099 56.100 -0.063 0.000 1.160 153 R CB 0.449 30.655 30.300 -0.157 0.000 1.054 153 R HN 0.853 nan 8.270 nan 0.000 0.507 154 A N 0.795 123.551 122.820 -0.107 0.000 2.605 154 A HA 0.428 4.748 4.320 -0.000 0.000 0.294 154 A C -0.997 176.561 177.584 -0.042 0.000 1.062 154 A CA -0.756 51.288 52.037 0.011 0.000 0.682 154 A CB 1.885 20.924 19.000 0.064 0.000 1.278 154 A HN 0.542 nan 8.150 nan 0.000 0.410 155 T N 1.654 116.245 114.554 0.062 0.000 2.902 155 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 155 T C 0.131 174.862 174.700 0.050 0.000 1.009 155 T CA -0.101 62.032 62.100 0.054 0.000 1.051 155 T CB 0.637 69.582 68.868 0.129 0.000 0.999 155 T HN 0.435 nan 8.240 nan 0.000 0.474 156 I N 2.330 122.921 120.570 0.034 0.000 2.428 156 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 156 I C 1.006 177.141 176.117 0.031 0.000 1.019 156 I CA 0.244 61.562 61.300 0.031 0.000 1.351 156 I CB 0.694 38.707 38.000 0.022 0.000 1.412 156 I HN 0.920 nan 8.210 nan 0.000 0.513 157 G N 4.205 113.022 108.800 0.029 0.000 2.497 157 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 157 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 157 G C -0.840 174.076 174.900 0.027 0.000 1.288 157 G CA -0.566 44.549 45.100 0.025 0.000 0.899 157 G HN 0.795 nan 8.290 nan 0.000 0.608 158 V N -1.318 118.608 119.914 0.021 0.000 2.904 158 V HA 0.814 4.934 4.120 -0.000 0.000 0.305 158 V C 1.203 177.309 176.094 0.019 0.000 1.067 158 V CA -0.647 61.665 62.300 0.020 0.000 1.044 158 V CB 1.400 33.231 31.823 0.015 0.000 1.050 158 V HN 1.392 nan 8.190 nan 0.000 0.475 159 V N 2.875 122.800 119.914 0.018 0.000 2.843 159 V HA 0.465 4.585 4.120 -0.000 0.000 0.305 159 V C 1.177 177.274 176.094 0.005 0.000 1.065 159 V CA 0.495 62.802 62.300 0.012 0.000 1.116 159 V CB 0.516 32.343 31.823 0.008 0.000 0.968 159 V HN 1.397 nan 8.190 nan 0.000 0.487 160 A N 3.034 125.855 122.820 0.001 0.000 2.310 160 A HA 0.572 4.892 4.320 -0.000 0.000 0.260 160 A C 1.528 179.110 177.584 -0.003 0.000 1.112 160 A CA 0.311 52.347 52.037 -0.001 0.000 0.804 160 A CB -0.472 18.527 19.000 -0.002 0.000 1.081 160 A HN 2.276 nan 8.150 nan 0.000 0.499 161 G N -1.411 107.388 108.800 -0.002 0.000 2.148 161 G HA2 0.054 4.014 3.960 -0.000 0.000 0.254 161 G HA3 0.054 4.014 3.960 -0.000 0.000 0.254 161 G C 0.933 175.828 174.900 -0.007 0.000 0.981 161 G CA 0.665 45.764 45.100 -0.003 0.000 0.670 161 G HN 2.019 nan 8.290 nan 0.000 0.528 162 G N -1.100 107.697 108.800 -0.006 0.000 2.474 162 G HA2 0.477 4.437 3.960 -0.000 0.000 0.233 162 G HA3 0.477 4.437 3.960 -0.000 0.000 0.233 162 G C 1.549 176.442 174.900 -0.012 0.000 1.278 162 G CA 1.522 46.618 45.100 -0.007 0.000 0.861 162 G HN 1.954 nan 8.290 nan 0.000 0.567 163 G N 1.130 109.921 108.800 -0.015 0.000 2.179 163 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 163 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 163 G C 1.377 176.255 174.900 -0.037 0.000 0.977 163 G CA 0.957 46.043 45.100 -0.022 0.000 0.641 163 G HN 0.934 nan 8.290 nan 0.000 0.533 164 R N 0.072 120.549 120.500 -0.038 0.000 2.127 164 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 164 R C 2.222 178.466 176.300 -0.093 0.000 1.134 164 R CA 2.159 58.223 56.100 -0.060 0.000 0.975 164 R CB -0.496 29.779 30.300 -0.042 0.000 0.865 164 R HN 0.376 nan 8.270 nan 0.000 0.447 165 T N 0.975 115.490 114.554 -0.065 0.000 3.085 165 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 165 T C 0.748 175.406 174.700 -0.070 0.000 1.127 165 T CA 0.924 62.984 62.100 -0.067 0.000 1.103 165 T CB -0.076 68.779 68.868 -0.021 0.000 0.921 165 T HN 0.345 nan 8.240 nan 0.000 0.510 166 D N 1.251 121.614 120.400 -0.062 0.000 2.144 166 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 166 D C 1.094 177.354 176.300 -0.066 0.000 0.978 166 D CA 0.950 54.920 54.000 -0.050 0.000 0.833 166 D CB 0.057 40.835 40.800 -0.037 0.000 0.961 166 D HN 0.366 nan 8.370 nan 0.000 0.470 167 K N 1.987 122.325 120.400 -0.102 0.000 2.234 167 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 167 K C -2.374 174.123 176.600 -0.171 0.000 1.039 167 K CA -1.398 54.820 56.287 -0.116 0.000 0.928 167 K CB 1.274 33.699 32.500 -0.125 0.000 1.039 167 K HN -0.113 nan 8.250 nan 0.000 0.470 168 P HA 0.066 nan 4.420 nan 0.000 0.277 168 P C 0.001 177.249 177.300 -0.087 0.000 1.240 168 P CA -0.243 62.818 63.100 -0.066 0.000 0.798 168 P CB 0.531 32.241 31.700 0.017 0.000 0.979 169 F N 0.748 120.709 119.950 0.017 0.000 2.365 169 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 169 F C 2.147 177.964 175.800 0.029 0.000 1.090 169 F CA 1.063 59.073 58.000 0.017 0.000 1.408 169 F CB -0.370 38.635 39.000 0.009 0.000 1.060 169 F HN 0.066 nan 8.300 nan 0.000 0.534 170 V N -1.763 118.270 119.914 0.198 0.000 0.524 170 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 170 V C 0.373 176.548 176.094 0.136 0.000 2.204 170 V CA 2.286 64.664 62.300 0.130 0.000 3.556 170 V CB -1.544 30.332 31.823 0.088 0.000 0.846 170 V HN 0.472 nan 8.190 nan 0.000 0.884 171 K N 0.127 120.621 120.400 0.156 0.000 2.385 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.248 171 K C 0.749 177.433 176.600 0.140 0.000 0.955 171 K CA -0.175 56.191 56.287 0.131 0.000 0.816 171 K CB 2.513 35.075 32.500 0.103 0.000 1.250 171 K HN 0.383 nan 8.250 nan 0.000 0.434 172 A N 2.229 125.137 122.820 0.146 0.000 1.917 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 172 A C 2.085 179.761 177.584 0.154 0.000 1.182 172 A CA 2.309 54.480 52.037 0.224 0.000 0.633 172 A CB -1.578 17.577 19.000 0.259 0.000 0.819 172 A HN 0.999 nan 8.150 nan 0.000 0.448 173 G N -0.020 108.835 108.800 0.092 0.000 2.469 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 173 G C 1.389 176.318 174.900 0.048 0.000 1.150 173 G CA 1.240 46.345 45.100 0.008 0.000 0.763 173 G HN 0.575 nan 8.290 nan 0.000 0.561 174 N N 0.444 119.233 118.700 0.149 0.000 2.188 174 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 174 N C 2.102 177.658 175.510 0.078 0.000 1.018 174 N CA 0.668 53.867 53.050 0.249 0.000 0.858 174 N CB -0.241 38.446 38.487 0.334 0.000 0.989 174 N HN 0.139 nan 8.380 nan 0.000 0.426 175 K N 0.826 121.073 120.400 -0.255 0.000 2.026 175 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 175 K C 1.932 178.012 176.600 -0.866 0.000 1.048 175 K CA 1.046 56.809 56.287 -0.875 0.000 0.929 175 K CB -0.645 31.231 32.500 -1.039 0.000 0.713 175 K HN 0.383 nan 8.250 nan 0.000 0.439 176 H N 0.303 118.873 119.070 -0.834 0.000 2.289 176 H HA -0.185 4.371 4.556 -0.000 0.000 0.294 176 H C 2.027 177.114 175.328 -0.401 0.000 1.095 176 H CA 2.406 58.081 56.048 -0.622 0.000 1.256 176 H CB -0.060 29.509 29.762 -0.322 0.000 1.359 176 H HN 0.323 nan 8.280 nan 0.000 0.487 177 H N 0.084 119.137 119.070 -0.029 0.000 2.387 177 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 177 H C 2.357 177.624 175.328 -0.102 0.000 1.099 177 H CA 1.548 57.584 56.048 -0.021 0.000 1.315 177 H CB -0.175 29.635 29.762 0.080 0.000 1.380 177 H HN 0.460 nan 8.280 nan 0.000 0.513 178 K N 0.130 120.519 120.400 -0.018 0.000 2.031 178 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 178 K C 2.121 178.639 176.600 -0.136 0.000 1.049 178 K CA 0.779 57.052 56.287 -0.023 0.000 0.939 178 K CB 0.073 32.598 32.500 0.042 0.000 0.717 178 K HN -0.032 nan 8.250 nan 0.000 0.438 179 M N 1.788 121.188 119.600 -0.332 0.000 2.144 179 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 179 M C 1.877 178.061 176.300 -0.194 0.000 1.067 179 M CA 1.613 56.716 55.300 -0.328 0.000 1.095 179 M CB -0.290 31.963 32.600 -0.579 0.000 1.365 179 M HN 0.038 nan 8.290 nan 0.000 0.406 180 K N -0.727 119.531 120.400 -0.236 0.000 2.360 180 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 180 K C 1.084 177.650 176.600 -0.056 0.000 1.046 180 K CA 1.247 57.435 56.287 -0.165 0.000 0.945 180 K CB -0.033 32.339 32.500 -0.213 0.000 0.750 180 K HN 0.337 nan 8.250 nan 0.000 0.464 181 A N 0.581 123.393 122.820 -0.014 0.000 2.423 181 A HA 0.194 4.514 4.320 -0.000 0.000 0.246 181 A C -0.114 177.548 177.584 0.130 0.000 1.278 181 A CA -0.341 51.739 52.037 0.072 0.000 0.903 181 A CB 0.151 19.215 19.000 0.107 0.000 0.997 181 A HN 0.017 nan 8.150 nan 0.000 0.510 182 R N -1.635 118.903 120.500 0.064 0.000 2.888 182 R HA 0.488 4.828 4.340 -0.000 0.000 0.264 182 R C 0.011 176.350 176.300 0.065 0.000 1.045 182 R CA -0.319 55.838 56.100 0.095 0.000 0.962 182 R CB 0.984 31.313 30.300 0.047 0.000 1.210 182 R HN 0.122 nan 8.270 nan 0.000 0.479 183 G N 0.811 109.664 108.800 0.089 0.000 3.161 183 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 183 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 183 G C -0.731 174.227 174.900 0.097 0.000 0.893 183 G CA 0.157 45.307 45.100 0.083 0.000 1.756 183 G HN 0.298 nan 8.290 nan 0.000 0.549 184 T N 0.404 115.003 114.554 0.074 0.000 3.041 184 T HA 0.322 4.672 4.350 -0.000 0.000 0.321 184 T C -0.663 174.081 174.700 0.074 0.000 1.184 184 T CA -0.862 61.300 62.100 0.102 0.000 1.050 184 T CB 2.327 71.247 68.868 0.087 0.000 1.159 184 T HN 0.362 nan 8.240 nan 0.000 0.469 185 K N 1.922 122.380 120.400 0.097 0.000 2.258 185 K HA 0.549 4.869 4.320 -0.000 0.000 0.284 185 K C -1.532 175.157 176.600 0.149 0.000 1.051 185 K CA -0.519 55.770 56.287 0.003 0.000 0.923 185 K CB 0.546 33.006 32.500 -0.066 0.000 1.046 185 K HN 0.681 nan 8.250 nan 0.000 0.474 186 W N 6.691 127.941 121.300 -0.084 0.000 3.217 186 W HA 0.450 5.110 4.660 -0.000 0.000 0.323 186 W C -2.257 174.225 176.519 -0.061 0.000 1.216 186 W CA -1.494 55.812 57.345 -0.065 0.000 1.194 186 W CB 1.066 30.476 29.460 -0.084 0.000 1.397 186 W HN 0.635 nan 8.180 nan 0.000 0.537 187 P HA 0.260 nan 4.420 nan 0.000 0.282 187 P C -1.164 175.773 177.300 -0.606 0.000 1.286 187 P CA -0.060 62.117 63.100 -1.538 0.000 0.777 187 P CB 0.750 31.609 31.700 -1.402 0.000 1.184 188 N N -0.556 117.866 118.700 -0.463 0.000 2.417 188 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 188 N C -0.715 174.698 175.510 -0.162 0.000 0.987 188 N CA -0.451 52.484 53.050 -0.193 0.000 0.912 188 N CB 1.848 40.290 38.487 -0.075 0.000 1.177 188 N HN 0.090 nan 8.380 nan 0.000 0.490 189 V N 2.791 122.629 119.914 -0.126 0.000 2.465 189 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 189 V C 0.781 176.816 176.094 -0.099 0.000 1.045 189 V CA -0.641 61.595 62.300 -0.108 0.000 0.938 189 V CB 0.795 32.563 31.823 -0.092 0.000 0.986 189 V HN 0.476 nan 8.190 nan 0.000 0.467 190 R N 3.071 123.520 120.500 -0.084 0.000 2.491 190 R HA 0.270 4.610 4.340 -0.000 0.000 0.283 190 R C 1.584 177.803 176.300 -0.136 0.000 1.072 190 R CA 0.579 56.630 56.100 -0.081 0.000 1.048 190 R CB 0.424 30.703 30.300 -0.035 0.000 0.983 190 R HN 0.926 nan 8.270 nan 0.000 0.450 191 G N 1.445 110.086 108.800 -0.266 0.000 2.469 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 191 G C 1.161 176.008 174.900 -0.089 0.000 1.150 191 G CA 0.532 45.309 45.100 -0.537 0.000 0.763 191 G HN 0.435 nan 8.290 nan 0.000 0.561 192 V N 1.028 120.973 119.914 0.051 0.000 3.026 192 V HA 0.038 4.158 4.120 -0.000 0.000 0.265 192 V C 2.764 178.873 176.094 0.025 0.000 1.121 192 V CA 1.629 63.970 62.300 0.069 0.000 1.142 192 V CB -0.178 31.665 31.823 0.033 0.000 0.730 192 V HN 0.486 nan 8.190 nan 0.000 0.503 193 A N -1.465 121.353 122.820 -0.004 0.000 2.308 193 A HA 0.405 4.725 4.320 -0.000 0.000 0.217 193 A C 1.044 178.625 177.584 -0.005 0.000 1.216 193 A CA 0.003 52.035 52.037 -0.008 0.000 0.864 193 A CB -0.038 18.947 19.000 -0.024 0.000 0.902 193 A HN 0.480 nan 8.150 nan 0.000 0.499 194 M N -0.259 119.342 119.600 0.002 0.000 2.527 194 M HA 0.307 4.787 4.480 -0.000 0.000 0.283 194 M C -0.376 175.946 176.300 0.037 0.000 1.188 194 M CA -0.779 54.531 55.300 0.016 0.000 0.941 194 M CB 0.271 32.884 32.600 0.021 0.000 1.498 194 M HN 0.052 nan 8.290 nan 0.000 0.510 195 N N 0.174 118.896 118.700 0.037 0.000 2.515 195 N HA 0.275 5.015 4.740 -0.000 0.000 0.279 195 N C 0.529 176.068 175.510 0.049 0.000 1.164 195 N CA 0.028 53.099 53.050 0.036 0.000 0.982 195 N CB 1.471 39.972 38.487 0.025 0.000 1.170 195 N HN 0.763 nan 8.380 nan 0.000 0.474 196 A N 1.607 124.451 122.820 0.040 0.000 1.927 196 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 196 A C 2.125 179.727 177.584 0.030 0.000 1.185 196 A CA 1.939 54.000 52.037 0.039 0.000 0.639 196 A CB -0.884 18.130 19.000 0.024 0.000 0.820 196 A HN 0.518 nan 8.150 nan 0.000 0.451 197 V N 0.333 120.261 119.914 0.022 0.000 2.380 197 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 197 V C 1.690 177.794 176.094 0.016 0.000 1.063 197 V CA 2.850 65.158 62.300 0.013 0.000 1.055 197 V CB -0.586 31.244 31.823 0.011 0.000 0.657 197 V HN 0.601 nan 8.190 nan 0.000 0.455 198 D N -2.006 118.417 120.400 0.038 0.000 2.333 198 D HA 0.120 4.760 4.640 -0.000 0.000 0.208 198 D C 0.498 176.860 176.300 0.103 0.000 0.984 198 D CA 0.670 54.703 54.000 0.056 0.000 0.873 198 D CB 0.260 41.095 40.800 0.058 0.000 0.935 198 D HN 0.696 nan 8.370 nan 0.000 0.521 199 H N -1.559 117.496 119.070 -0.025 0.000 3.079 199 H HA 0.157 4.713 4.556 -0.000 0.000 0.356 199 H C -2.089 173.213 175.328 -0.044 0.000 1.221 199 H CA -1.034 54.981 56.048 -0.054 0.000 1.185 199 H CB 2.330 32.065 29.762 -0.046 0.000 1.882 199 H HN -0.337 nan 8.280 nan 0.000 0.543 200 P HA -0.112 nan 4.420 nan 0.000 0.222 200 P C 0.732 178.131 177.300 0.165 0.000 1.147 200 P CA 1.361 64.340 63.100 -0.202 0.000 0.790 200 P CB 0.176 31.658 31.700 -0.363 0.000 0.780 201 F N -0.462 119.602 119.950 0.190 0.000 2.727 201 F HA 0.239 4.766 4.527 -0.000 0.000 0.302 201 F C 1.787 177.627 175.800 0.067 0.000 1.097 201 F CA -0.742 57.349 58.000 0.151 0.000 1.330 201 F CB 0.242 39.373 39.000 0.219 0.000 1.084 201 F HN -0.098 nan 8.300 nan 0.000 0.578 202 G N 0.432 109.393 108.800 0.267 0.000 2.572 202 G HA2 0.460 4.420 3.960 -0.000 0.000 0.261 202 G HA3 0.460 4.420 3.960 -0.000 0.000 0.261 202 G C 0.207 175.143 174.900 0.060 0.000 1.197 202 G CA 0.464 45.644 45.100 0.134 0.000 0.870 202 G HN 0.453 nan 8.290 nan 0.000 0.548 203 G N -1.392 107.430 108.800 0.035 0.000 2.526 203 G HA2 0.568 4.528 3.960 -0.000 0.000 0.250 203 G HA3 0.568 4.528 3.960 -0.000 0.000 0.250 203 G C 0.477 175.383 174.900 0.009 0.000 1.289 203 G CA 0.429 45.541 45.100 0.019 0.000 0.947 203 G HN 2.915 nan 8.290 nan 0.000 0.517 204 G N -2.279 106.535 108.800 0.024 0.000 2.730 204 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 204 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 204 G C 1.256 176.200 174.900 0.073 0.000 1.343 204 G CA 0.844 45.984 45.100 0.067 0.000 0.826 204 G HN 2.414 nan 8.290 nan 0.000 0.582 205 G N -0.263 108.588 108.800 0.086 0.000 2.683 205 G HA2 0.443 4.403 3.960 -0.000 0.000 0.213 205 G HA3 0.443 4.403 3.960 -0.000 0.000 0.213 205 G C 0.764 175.698 174.900 0.056 0.000 1.142 205 G CA 1.368 46.501 45.100 0.055 0.000 0.793 205 G HN 1.232 nan 8.290 nan 0.000 0.534 206 R N -0.870 119.687 120.500 0.095 0.000 2.799 206 R HA 0.512 4.852 4.340 -0.000 0.000 0.270 206 R C -1.343 175.059 176.300 0.171 0.000 1.010 206 R CA -0.858 55.295 56.100 0.087 0.000 0.916 206 R CB 0.921 31.241 30.300 0.033 0.000 1.228 206 R HN -0.031 nan 8.270 nan 0.000 0.469 207 Q N 1.559 121.430 119.800 0.118 0.000 2.337 207 Q HA 0.235 4.575 4.340 -0.000 0.000 0.255 207 Q C -1.149 174.956 176.000 0.174 0.000 0.997 207 Q CA -0.090 55.781 55.803 0.114 0.000 0.925 207 Q CB 0.693 29.461 28.738 0.051 0.000 1.212 207 Q HN 0.758 nan 8.270 nan 0.000 0.436 208 H N 0.004 119.048 119.070 -0.044 0.000 3.060 208 H HA 0.466 5.022 4.556 -0.000 0.000 0.330 208 H C -3.017 172.229 175.328 -0.136 0.000 1.305 208 H CA -2.188 53.807 56.048 -0.088 0.000 1.209 208 H CB 0.866 30.585 29.762 -0.072 0.000 1.913 208 H HN 0.271 nan 8.280 nan 0.000 0.534 209 P HA 0.072 nan 4.420 nan 0.000 0.271 209 P C 0.807 177.843 177.300 -0.441 0.000 1.218 209 P CA 0.337 63.063 63.100 -0.623 0.000 0.780 209 P CB 1.507 32.555 31.700 -1.086 0.000 0.901 210 G N 3.367 112.005 108.800 -0.269 0.000 2.524 210 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 210 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 210 G C 0.632 175.493 174.900 -0.066 0.000 1.239 210 G CA 0.767 45.780 45.100 -0.146 0.000 0.798 210 G HN 0.494 nan 8.290 nan 0.000 0.557 211 K N 0.214 120.606 120.400 -0.012 0.000 2.531 211 K HA 0.388 4.708 4.320 -0.000 0.000 0.265 211 K C -2.387 174.204 176.600 -0.015 0.000 1.045 211 K CA -1.590 54.706 56.287 0.015 0.000 1.040 211 K CB 0.495 33.031 32.500 0.061 0.000 1.436 211 K HN 0.039 nan 8.250 nan 0.000 0.571 212 P HA 0.130 nan 4.420 nan 0.000 0.277 212 P C -0.709 176.631 177.300 0.067 0.000 1.240 212 P CA -0.188 62.919 63.100 0.012 0.000 0.798 212 P CB 0.957 32.673 31.700 0.026 0.000 0.979 213 K N 0.049 120.483 120.400 0.056 0.000 2.228 213 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 213 K C 0.655 177.366 176.600 0.185 0.000 1.051 213 K CA 0.655 57.062 56.287 0.199 0.000 0.960 213 K CB -0.131 32.454 32.500 0.141 0.000 0.743 213 K HN 0.354 nan 8.250 nan 0.000 0.458 214 S N 1.832 117.595 115.700 0.105 0.000 2.443 214 S HA 0.110 4.580 4.470 -0.000 0.000 0.284 214 S C -0.183 174.459 174.600 0.070 0.000 1.206 214 S CA -0.353 57.894 58.200 0.078 0.000 1.074 214 S CB 0.112 63.343 63.200 0.052 0.000 0.963 214 S HN 0.117 nan 8.310 nan 0.000 0.501 215 I N 3.024 123.632 120.570 0.062 0.000 2.498 215 I HA 0.389 4.559 4.170 -0.000 0.000 0.301 215 I C 0.473 176.603 176.117 0.023 0.000 0.984 215 I CA -0.151 61.173 61.300 0.040 0.000 1.204 215 I CB 1.738 39.752 38.000 0.024 0.000 1.362 215 I HN 0.543 nan 8.210 nan 0.000 0.471 216 S N 5.392 121.101 115.700 0.015 0.000 2.573 216 S HA 0.127 4.597 4.470 -0.000 0.000 0.277 216 S C 1.410 176.012 174.600 0.003 0.000 1.346 216 S CA -0.075 58.130 58.200 0.009 0.000 1.034 216 S CB 0.550 63.753 63.200 0.005 0.000 0.879 216 S HN 0.700 nan 8.310 nan 0.000 0.528 217 R N 2.079 122.582 120.500 0.004 0.000 2.120 217 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 217 R C 1.246 177.543 176.300 -0.004 0.000 1.123 217 R CA 1.215 57.315 56.100 0.001 0.000 0.975 217 R CB -0.870 29.432 30.300 0.003 0.000 0.866 217 R HN 0.689 nan 8.270 nan 0.000 0.446 218 N N 0.808 119.506 118.700 -0.004 0.000 2.550 218 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 218 N C 0.305 175.807 175.510 -0.013 0.000 1.110 218 N CA 0.360 53.405 53.050 -0.007 0.000 0.912 218 N CB -0.058 38.426 38.487 -0.005 0.000 0.968 218 N HN 0.089 nan 8.380 nan 0.000 0.448 219 A N 2.995 125.807 122.820 -0.014 0.000 2.565 219 A HA 0.140 4.460 4.320 -0.000 0.000 0.237 219 A C -1.820 175.746 177.584 -0.030 0.000 1.053 219 A CA -0.637 51.386 52.037 -0.023 0.000 0.755 219 A CB -0.175 18.808 19.000 -0.027 0.000 0.980 219 A HN 0.069 nan 8.150 nan 0.000 0.506 220 P HA 0.277 nan 4.420 nan 0.000 0.276 220 P C -2.800 174.469 177.300 -0.052 0.000 1.244 220 P CA -1.597 61.480 63.100 -0.039 0.000 0.801 220 P CB 0.237 31.915 31.700 -0.037 0.000 1.006 221 P HA 0.061 nan 4.420 nan 0.000 0.268 221 P C 0.812 178.068 177.300 -0.074 0.000 1.204 221 P CA 0.870 63.933 63.100 -0.062 0.000 0.768 221 P CB 0.202 31.869 31.700 -0.054 0.000 0.842 222 G N 2.966 111.709 108.800 -0.096 0.000 2.253 222 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 222 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 222 G C 0.995 175.802 174.900 -0.155 0.000 0.997 222 G CA 0.242 45.274 45.100 -0.113 0.000 0.640 222 G HN 0.636 nan 8.290 nan 0.000 0.496 223 R N 0.454 120.871 120.500 -0.139 0.000 2.513 223 R HA 0.262 4.602 4.340 -0.000 0.000 0.245 223 R C 0.795 177.001 176.300 -0.156 0.000 0.908 223 R CA 0.314 56.319 56.100 -0.159 0.000 1.023 223 R CB 0.189 30.427 30.300 -0.102 0.000 1.338 223 R HN 0.137 nan 8.270 nan 0.000 0.575 224 K N 2.520 122.849 120.400 -0.118 0.000 2.228 224 K HA 0.141 4.461 4.320 -0.000 0.000 0.284 224 K C -0.723 175.809 176.600 -0.114 0.000 1.088 224 K CA -0.147 56.086 56.287 -0.090 0.000 0.941 224 K CB 0.464 32.930 32.500 -0.056 0.000 1.158 224 K HN 0.110 nan 8.250 nan 0.000 0.438 225 V N 0.033 119.855 119.914 -0.153 0.000 3.206 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.305 225 V C 0.293 176.321 176.094 -0.110 0.000 1.257 225 V CA -0.044 62.150 62.300 -0.177 0.000 1.057 225 V CB 0.983 32.579 31.823 -0.379 0.000 1.075 225 V HN 0.872 nan 8.190 nan 0.000 0.443 226 G N 1.119 109.912 108.800 -0.012 0.000 2.498 226 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.251 226 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.251 226 G C -0.701 174.282 174.900 0.138 0.000 1.170 226 G CA 0.355 45.582 45.100 0.211 0.000 0.944 226 G HN 1.217 nan 8.290 nan 0.000 0.567 227 D N 1.725 122.212 120.400 0.145 0.000 2.441 227 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 227 D C 0.793 177.131 176.300 0.064 0.000 1.156 227 D CA -0.004 54.051 54.000 0.091 0.000 0.896 227 D CB 0.210 41.061 40.800 0.085 0.000 1.028 227 D HN 0.523 nan 8.370 nan 0.000 0.509 228 I N 1.404 122.001 120.570 0.046 0.000 2.662 228 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 228 I C 1.273 177.407 176.117 0.027 0.000 1.161 228 I CA -0.161 61.157 61.300 0.029 0.000 1.415 228 I CB 0.308 38.319 38.000 0.020 0.000 1.385 228 I HN 0.407 nan 8.210 nan 0.000 0.552 229 A N 4.612 127.447 122.820 0.024 0.000 2.624 229 A HA -0.207 4.113 4.320 -0.000 0.000 0.302 229 A C 0.897 178.495 177.584 0.023 0.000 1.504 229 A CA 0.843 52.892 52.037 0.021 0.000 0.804 229 A CB -2.058 16.951 19.000 0.015 0.000 1.020 229 A HN 0.935 nan 8.150 nan 0.000 0.444 230 S N -0.990 114.727 115.700 0.029 0.000 2.537 230 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 230 S C 0.826 175.440 174.600 0.023 0.000 1.299 230 S CA 0.280 58.497 58.200 0.028 0.000 1.067 230 S CB 0.990 64.211 63.200 0.034 0.000 0.864 230 S HN 0.519 nan 8.310 nan 0.000 0.494 231 K N 2.102 122.513 120.400 0.019 0.000 2.365 231 K HA 0.062 4.382 4.320 -0.000 0.000 0.197 231 K C 0.736 177.345 176.600 0.016 0.000 1.042 231 K CA 0.538 56.834 56.287 0.016 0.000 0.987 231 K CB -0.125 32.383 32.500 0.013 0.000 0.779 231 K HN 0.889 nan 8.250 nan 0.000 0.484 232 R N -1.184 119.327 120.500 0.019 0.000 2.829 232 R HA 0.198 4.538 4.340 -0.000 0.000 0.283 232 R C -1.345 174.968 176.300 0.021 0.000 1.013 232 R CA -0.899 55.212 56.100 0.018 0.000 0.848 232 R CB 0.610 30.919 30.300 0.015 0.000 1.291 232 R HN -0.026 nan 8.270 nan 0.000 0.496 233 T N -2.046 112.520 114.554 0.020 0.000 2.841 233 T HA 0.827 5.177 4.350 -0.000 0.000 0.296 233 T C 0.543 175.254 174.700 0.019 0.000 1.166 233 T CA -0.232 61.881 62.100 0.023 0.000 1.007 233 T CB 1.431 70.315 68.868 0.026 0.000 1.253 233 T HN 1.795 nan 8.240 nan 0.000 0.511 234 G N 0.918 109.729 108.800 0.020 0.000 2.741 234 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.222 234 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.222 234 G C 0.127 175.037 174.900 0.016 0.000 1.364 234 G CA 0.117 45.227 45.100 0.017 0.000 0.866 234 G HN 0.966 nan 8.290 nan 0.000 0.555 235 R N -0.002 120.507 120.500 0.014 0.000 2.342 235 R HA 0.337 4.677 4.340 -0.000 0.000 0.204 235 R C 1.681 177.988 176.300 0.011 0.000 0.882 235 R CA 0.259 56.367 56.100 0.013 0.000 1.041 235 R CB 0.194 30.502 30.300 0.013 0.000 1.188 235 R HN 1.030 nan 8.270 nan 0.000 0.598 236 G N 1.269 110.075 108.800 0.010 0.000 2.562 236 G HA2 0.310 4.270 3.960 -0.000 0.000 0.233 236 G HA3 0.310 4.270 3.960 -0.000 0.000 0.233 236 G C 0.537 175.441 174.900 0.008 0.000 1.266 236 G CA 0.473 45.578 45.100 0.008 0.000 0.852 236 G HN 0.388 nan 8.290 nan 0.000 0.581 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925