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 2z3g_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 L N 1.140 122.363 121.223 0.001 0.000 2.464 3 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 3 L C 1.501 178.371 176.870 -0.001 0.000 1.199 3 L CA -0.293 54.547 54.840 0.000 0.000 0.818 3 L CB 0.372 42.431 42.059 0.000 0.000 1.102 3 L HN 0.664 nan 8.230 nan 0.000 0.473 4 S N 0.259 115.959 115.700 -0.001 0.000 2.580 4 S HA -0.034 4.436 4.470 -0.000 0.000 0.266 4 S C 0.751 175.349 174.600 -0.004 0.000 1.354 4 S CA -0.204 57.995 58.200 -0.002 0.000 1.008 4 S CB 0.942 64.141 63.200 -0.001 0.000 0.898 4 S HN 0.764 nan 8.310 nan 0.000 0.555 5 Q N 0.594 120.391 119.800 -0.005 0.000 2.061 5 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 5 Q C 1.972 177.967 176.000 -0.009 0.000 0.984 5 Q CA 2.017 57.816 55.803 -0.007 0.000 0.846 5 Q CB -0.263 28.471 28.738 -0.007 0.000 0.902 5 Q HN 0.917 nan 8.270 nan 0.000 0.421 6 E N 0.047 120.242 120.200 -0.010 0.000 2.077 6 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 6 E C 1.914 178.507 176.600 -0.012 0.000 0.989 6 E CA 1.304 57.696 56.400 -0.013 0.000 0.800 6 E CB 0.049 29.741 29.700 -0.012 0.000 0.746 6 E HN 0.445 nan 8.360 nan 0.000 0.452 7 E N 0.243 120.439 120.200 -0.007 0.000 2.077 7 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 7 E C 2.208 178.804 176.600 -0.006 0.000 0.989 7 E CA 0.970 57.367 56.400 -0.005 0.000 0.800 7 E CB 0.015 29.713 29.700 -0.002 0.000 0.746 7 E HN 0.016 nan 8.360 nan 0.000 0.452 8 S N 0.275 115.972 115.700 -0.006 0.000 2.370 8 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 8 S C 2.089 176.684 174.600 -0.009 0.000 1.033 8 S CA 1.544 59.741 58.200 -0.006 0.000 1.011 8 S CB -0.359 62.838 63.200 -0.006 0.000 0.852 8 S HN 0.322 nan 8.310 nan 0.000 0.457 9 T N 2.893 117.439 114.554 -0.013 0.000 2.759 9 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 9 T C 1.718 176.407 174.700 -0.018 0.000 1.042 9 T CA 0.916 63.005 62.100 -0.018 0.000 1.140 9 T CB -0.423 68.431 68.868 -0.024 0.000 0.864 9 T HN 0.270 nan 8.240 nan 0.000 0.455 10 L N 0.252 121.466 121.223 -0.015 0.000 2.012 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 10 L C 2.482 179.348 176.870 -0.006 0.000 1.073 10 L CA 1.390 56.223 54.840 -0.012 0.000 0.748 10 L CB -0.622 41.433 42.059 -0.007 0.000 0.891 10 L HN 0.291 nan 8.230 nan 0.000 0.431 11 I N -0.330 120.238 120.570 -0.004 0.000 2.179 11 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 11 I C 2.467 178.582 176.117 -0.002 0.000 1.088 11 I CA 1.376 62.676 61.300 -0.001 0.000 1.357 11 I CB -0.352 37.648 38.000 -0.000 0.000 1.051 11 I HN 0.293 nan 8.210 nan 0.000 0.409 12 E N 0.480 120.677 120.200 -0.006 0.000 2.058 12 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 12 E C 2.396 178.991 176.600 -0.009 0.000 0.997 12 E CA 0.962 57.357 56.400 -0.007 0.000 0.801 12 E CB -0.063 29.631 29.700 -0.010 0.000 0.746 12 E HN 0.346 nan 8.360 nan 0.000 0.450 13 R N 0.314 120.807 120.500 -0.013 0.000 2.066 13 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 13 R C 2.258 178.554 176.300 -0.007 0.000 1.131 13 R CA 1.218 57.309 56.100 -0.015 0.000 0.955 13 R CB -0.728 29.556 30.300 -0.026 0.000 0.851 13 R HN 0.162 nan 8.270 nan 0.000 0.432 14 A N 0.402 123.221 122.820 -0.001 0.000 1.930 14 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 14 A C 2.257 179.845 177.584 0.008 0.000 1.175 14 A CA 1.896 53.937 52.037 0.007 0.000 0.627 14 A CB -0.720 18.287 19.000 0.011 0.000 0.815 14 A HN 0.299 nan 8.150 nan 0.000 0.443 15 T N 0.374 114.931 114.554 0.005 0.000 2.708 15 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 15 T C 2.233 176.936 174.700 0.005 0.000 1.037 15 T CA 1.585 63.689 62.100 0.006 0.000 1.146 15 T CB -0.452 68.418 68.868 0.004 0.000 0.865 15 T HN 0.588 nan 8.240 nan 0.000 0.435 16 A N 1.299 124.119 122.820 0.001 0.000 1.933 16 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 16 A C 2.549 180.133 177.584 0.001 0.000 1.175 16 A CA 2.085 54.121 52.037 -0.001 0.000 0.628 16 A CB -1.251 17.745 19.000 -0.006 0.000 0.814 16 A HN 0.477 nan 8.150 nan 0.000 0.444 17 T N -0.029 114.526 114.554 0.001 0.000 2.674 17 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 17 T C 1.839 176.544 174.700 0.009 0.000 1.039 17 T CA 1.628 63.730 62.100 0.003 0.000 1.150 17 T CB -0.342 68.529 68.868 0.004 0.000 0.864 17 T HN 0.349 nan 8.240 nan 0.000 0.427 18 I N 1.861 122.441 120.570 0.016 0.000 2.394 18 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 18 I C 1.828 177.958 176.117 0.021 0.000 1.136 18 I CA 1.222 62.537 61.300 0.024 0.000 1.425 18 I CB -0.579 37.439 38.000 0.030 0.000 1.079 18 I HN 0.245 nan 8.210 nan 0.000 0.425 19 N N -0.556 118.153 118.700 0.015 0.000 2.381 19 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 19 N C 1.730 177.247 175.510 0.011 0.000 1.025 19 N CA 1.094 54.152 53.050 0.012 0.000 0.888 19 N CB -0.075 38.417 38.487 0.008 0.000 0.965 19 N HN 0.456 nan 8.380 nan 0.000 0.438 20 S N 0.553 116.258 115.700 0.009 0.000 2.528 20 S HA 0.046 4.516 4.470 -0.000 0.000 0.219 20 S C 0.780 175.385 174.600 0.009 0.000 0.985 20 S CA -0.338 57.866 58.200 0.006 0.000 0.914 20 S CB -0.389 62.811 63.200 0.000 0.000 0.776 20 S HN 0.325 nan 8.310 nan 0.000 0.526 21 I N -0.909 119.671 120.570 0.016 0.000 2.707 21 I HA 0.667 4.837 4.170 -0.000 0.000 0.309 21 I C -2.941 173.199 176.117 0.037 0.000 1.001 21 I CA -2.981 58.332 61.300 0.022 0.000 1.129 21 I CB 0.574 38.585 38.000 0.019 0.000 1.308 21 I HN -0.217 nan 8.210 nan 0.000 0.466 22 P HA 0.211 nan 4.420 nan 0.000 0.266 22 P C -0.454 176.886 177.300 0.065 0.000 1.195 22 P CA 0.087 63.218 63.100 0.052 0.000 0.768 22 P CB 0.369 32.105 31.700 0.060 0.000 0.838 23 I N 1.604 122.202 120.570 0.046 0.000 2.668 23 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 23 I C 0.900 177.044 176.117 0.046 0.000 1.168 23 I CA 1.061 62.386 61.300 0.041 0.000 1.424 23 I CB 0.064 38.077 38.000 0.023 0.000 1.377 23 I HN 0.294 nan 8.210 nan 0.000 0.560 24 S N 4.521 120.250 115.700 0.048 0.000 2.536 24 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 24 S C 0.248 174.834 174.600 -0.023 0.000 1.134 24 S CA -0.730 57.487 58.200 0.029 0.000 0.897 24 S CB 1.570 64.832 63.200 0.102 0.000 1.094 24 S HN 0.678 nan 8.310 nan 0.000 0.473 25 E N 1.474 121.629 120.200 -0.076 0.000 2.435 25 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 25 E C 0.181 176.673 176.600 -0.180 0.000 1.029 25 E CA 0.412 56.734 56.400 -0.130 0.000 0.865 25 E CB 0.195 29.808 29.700 -0.145 0.000 0.833 25 E HN 0.553 nan 8.360 nan 0.000 0.510 26 D N -0.493 119.771 120.400 -0.226 0.000 2.277 26 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 26 D C -0.145 175.954 176.300 -0.335 0.000 0.970 26 D CA 0.762 54.552 54.000 -0.350 0.000 0.874 26 D CB 0.383 40.750 40.800 -0.722 0.000 0.982 26 D HN 0.221 nan 8.370 nan 0.000 0.504 27 Y N 0.406 120.748 120.300 0.070 0.000 2.749 27 Y HA 0.237 4.787 4.550 -0.000 0.000 0.343 27 Y C 0.729 176.651 175.900 0.037 0.000 1.015 27 Y CA -0.623 57.511 58.100 0.057 0.000 1.270 27 Y CB 1.281 39.769 38.460 0.047 0.000 1.097 27 Y HN -0.178 nan 8.280 nan 0.000 0.571 28 S N -0.540 115.249 115.700 0.148 0.000 2.687 28 S HA 0.344 4.814 4.470 -0.000 0.000 0.247 28 S C -0.249 174.392 174.600 0.069 0.000 1.050 28 S CA -0.190 58.058 58.200 0.079 0.000 1.063 28 S CB 0.411 63.628 63.200 0.027 0.000 1.039 28 S HN 0.162 nan 8.310 nan 0.000 0.580 29 V N 1.568 121.533 119.914 0.086 0.000 2.760 29 V HA 0.865 4.985 4.120 -0.000 0.000 0.309 29 V C -0.249 175.884 176.094 0.067 0.000 1.077 29 V CA -0.550 61.789 62.300 0.065 0.000 0.910 29 V CB 1.478 33.338 31.823 0.062 0.000 1.008 29 V HN 0.524 nan 8.190 nan 0.000 0.424 30 A N 2.596 125.445 122.820 0.048 0.000 2.330 30 A HA 0.962 5.282 4.320 -0.000 0.000 0.329 30 A C -0.309 177.296 177.584 0.036 0.000 1.135 30 A CA -0.524 51.538 52.037 0.041 0.000 0.817 30 A CB 1.960 20.978 19.000 0.030 0.000 1.269 30 A HN 0.917 nan 8.150 nan 0.000 0.469 31 S N -0.708 115.013 115.700 0.035 0.000 2.569 31 S HA 0.804 5.274 4.470 -0.000 0.000 0.280 31 S C -0.843 173.778 174.600 0.034 0.000 1.111 31 S CA 0.160 58.379 58.200 0.033 0.000 0.887 31 S CB 1.615 64.837 63.200 0.036 0.000 1.095 31 S HN 2.111 nan 8.310 nan 0.000 0.476 32 A N 1.781 124.619 122.820 0.029 0.000 2.449 32 A HA 0.949 5.269 4.320 -0.000 0.000 0.302 32 A C -0.615 176.989 177.584 0.033 0.000 1.048 32 A CA -0.355 51.701 52.037 0.032 0.000 0.708 32 A CB 1.465 20.471 19.000 0.010 0.000 1.274 32 A HN 1.485 nan 8.150 nan 0.000 0.410 33 A N 0.900 123.756 122.820 0.060 0.000 2.454 33 A HA 0.773 5.093 4.320 -0.000 0.000 0.302 33 A C -1.363 176.265 177.584 0.073 0.000 1.079 33 A CA -0.498 51.570 52.037 0.053 0.000 0.731 33 A CB 1.334 20.357 19.000 0.038 0.000 1.299 33 A HN 1.676 nan 8.150 nan 0.000 0.413 34 L N 1.900 123.146 121.223 0.038 0.000 2.307 34 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 34 L C 0.555 177.463 176.870 0.063 0.000 1.023 34 L CA 0.190 55.049 54.840 0.032 0.000 0.810 34 L CB 1.591 43.652 42.059 0.003 0.000 1.231 34 L HN 0.825 nan 8.230 nan 0.000 0.423 35 S N 1.778 117.549 115.700 0.118 0.000 2.646 35 S HA 0.297 4.766 4.470 -0.000 0.000 0.276 35 S C 1.177 175.818 174.600 0.068 0.000 1.222 35 S CA -0.063 58.212 58.200 0.125 0.000 1.014 35 S CB 1.211 64.568 63.200 0.262 0.000 0.991 35 S HN 0.802 nan 8.310 nan 0.000 0.533 36 S N 0.144 115.879 115.700 0.058 0.000 2.442 36 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 36 S C 0.981 175.603 174.600 0.037 0.000 1.007 36 S CA 1.227 59.451 58.200 0.041 0.000 0.965 36 S CB -1.040 62.184 63.200 0.041 0.000 0.773 36 S HN 0.947 nan 8.310 nan 0.000 0.504 37 D N -0.191 120.238 120.400 0.050 0.000 2.340 37 D HA 0.353 4.993 4.640 -0.000 0.000 0.220 37 D C 1.402 177.715 176.300 0.021 0.000 1.039 37 D CA 0.544 54.568 54.000 0.038 0.000 0.866 37 D CB -0.367 40.464 40.800 0.052 0.000 0.913 37 D HN 0.516 nan 8.370 nan 0.000 0.523 38 G N -0.119 108.690 108.800 0.016 0.000 2.195 38 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.224 38 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.224 38 G C 0.324 175.190 174.900 -0.057 0.000 0.990 38 G CA -0.268 44.823 45.100 -0.015 0.000 0.639 38 G HN 0.369 nan 8.290 nan 0.000 0.514 39 R N -0.152 120.307 120.500 -0.068 0.000 2.641 39 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 39 R C 0.225 176.298 176.300 -0.377 0.000 1.074 39 R CA 0.070 56.022 56.100 -0.245 0.000 1.133 39 R CB 0.592 30.727 30.300 -0.276 0.000 1.029 39 R HN 0.310 nan 8.270 nan 0.000 0.488 40 I N 2.532 122.763 120.570 -0.564 0.000 2.474 40 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 40 I C -0.845 174.818 176.117 -0.755 0.000 1.005 40 I CA -0.545 60.486 61.300 -0.448 0.000 1.113 40 I CB 1.283 39.152 38.000 -0.217 0.000 1.289 40 I HN 0.346 nan 8.210 nan 0.000 0.436 41 F N 2.856 122.792 119.950 -0.023 0.000 2.520 41 F HA 0.583 5.110 4.527 0.000 0.000 0.322 41 F C 0.501 176.290 175.800 -0.019 0.000 1.103 41 F CA -0.599 57.389 58.000 -0.020 0.000 0.926 41 F CB 2.284 41.271 39.000 -0.022 0.000 1.154 41 F HN 0.386 nan 8.300 nan 0.000 0.453 42 T N -0.761 113.879 114.554 0.144 0.000 2.910 42 T HA 0.995 5.345 4.350 -0.000 0.000 0.287 42 T C -0.347 174.397 174.700 0.073 0.000 1.050 42 T CA -0.916 61.230 62.100 0.077 0.000 1.011 42 T CB 2.004 70.891 68.868 0.031 0.000 1.195 42 T HN 1.069 nan 8.240 nan 0.000 0.540 43 G N -0.738 108.090 108.800 0.046 0.000 2.489 43 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 43 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 43 G C -2.013 172.906 174.900 0.031 0.000 1.487 43 G CA -0.581 44.539 45.100 0.034 0.000 0.795 43 G HN 0.868 nan 8.290 nan 0.000 0.513 44 V N 1.505 121.435 119.914 0.027 0.000 2.864 44 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 44 V C 0.169 176.318 176.094 0.092 0.000 1.073 44 V CA -1.175 61.157 62.300 0.052 0.000 0.956 44 V CB 1.978 33.818 31.823 0.028 0.000 1.023 44 V HN 1.022 nan 8.190 nan 0.000 0.435 45 N N 2.261 121.042 118.700 0.135 0.000 2.326 45 N HA 0.188 4.928 4.740 -0.000 0.000 0.239 45 N C -0.890 174.779 175.510 0.265 0.000 1.301 45 N CA -0.120 53.026 53.050 0.161 0.000 0.909 45 N CB 1.493 40.070 38.487 0.151 0.000 1.156 45 N HN 0.314 nan 8.380 nan 0.000 0.462 46 V N 1.553 121.600 119.914 0.222 0.000 2.385 46 V HA 0.118 4.238 4.120 -0.000 0.000 0.277 46 V C -0.792 175.401 176.094 0.164 0.000 1.012 46 V CA -0.874 61.583 62.300 0.261 0.000 0.832 46 V CB -0.247 31.692 31.823 0.193 0.000 1.028 46 V HN 0.676 nan 8.190 nan 0.000 0.436 47 Y N 4.876 125.201 120.300 0.041 0.000 2.526 47 Y HA 0.371 4.921 4.550 -0.000 0.000 0.330 47 Y C 0.099 176.054 175.900 0.092 0.000 1.156 47 Y CA 0.760 58.878 58.100 0.030 0.000 1.419 47 Y CB 0.193 38.638 38.460 -0.026 0.000 1.250 47 Y HN 0.712 nan 8.280 nan 0.000 0.540 48 H N 6.879 125.368 119.070 -0.969 0.000 3.085 48 H HA 0.041 4.597 4.556 -0.000 0.000 0.356 48 H C -0.111 174.734 175.328 -0.806 0.000 1.178 48 H CA -0.456 55.059 56.048 -0.887 0.000 1.214 48 H CB 0.844 30.329 29.762 -0.463 0.000 1.881 48 H HN 0.755 nan 8.280 nan 0.000 0.538 49 F N 1.939 121.310 119.950 -0.965 0.000 2.333 49 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 49 F C 1.848 177.543 175.800 -0.175 0.000 1.083 49 F CA 1.294 59.027 58.000 -0.445 0.000 1.395 49 F CB -0.628 38.180 39.000 -0.320 0.000 1.056 49 F HN 0.384 nan 8.300 nan 0.000 0.529 50 T N -2.618 111.544 114.554 -0.654 0.000 3.160 50 T HA 0.397 4.747 4.350 -0.000 0.000 0.257 50 T C 1.356 175.973 174.700 -0.140 0.000 1.147 50 T CA 0.328 62.234 62.100 -0.324 0.000 1.064 50 T CB -0.598 68.066 68.868 -0.341 0.000 0.949 50 T HN 1.095 nan 8.240 nan 0.000 0.526 51 G N 0.445 109.169 108.800 -0.126 0.000 2.288 51 G HA2 0.095 4.055 3.960 -0.000 0.000 0.205 51 G HA3 0.095 4.055 3.960 -0.000 0.000 0.205 51 G C 0.265 175.124 174.900 -0.070 0.000 1.071 51 G CA -0.481 44.575 45.100 -0.073 0.000 0.788 51 G HN 0.896 nan 8.290 nan 0.000 0.491 52 G N 0.665 109.410 108.800 -0.091 0.000 2.391 52 G HA2 0.471 4.431 3.960 -0.000 0.000 0.234 52 G HA3 0.471 4.431 3.960 -0.000 0.000 0.234 52 G C -1.133 173.764 174.900 -0.005 0.000 1.284 52 G CA -0.048 45.021 45.100 -0.053 0.000 0.873 52 G HN 0.372 nan 8.290 nan 0.000 0.549 53 P HA 0.122 nan 4.420 nan 0.000 0.268 53 P C 0.421 177.756 177.300 0.059 0.000 1.204 53 P CA -0.415 62.702 63.100 0.028 0.000 0.768 53 P CB 0.638 32.352 31.700 0.023 0.000 0.842 54 C N 2.303 121.637 119.300 0.057 0.000 2.745 54 C HA 0.178 4.638 4.460 -0.000 0.000 0.387 54 C C 2.567 177.595 174.990 0.064 0.000 1.312 54 C CA 0.563 59.622 59.018 0.069 0.000 2.204 54 C CB -0.515 27.260 27.740 0.058 0.000 2.686 54 C HN 0.748 nan 8.230 nan 0.000 0.705 55 A N 0.900 123.762 122.820 0.069 0.000 1.917 55 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 55 A C 1.914 179.526 177.584 0.047 0.000 1.182 55 A CA 2.143 54.216 52.037 0.060 0.000 0.633 55 A CB -0.575 18.461 19.000 0.059 0.000 0.819 55 A HN 0.946 nan 8.150 nan 0.000 0.448 56 E N 0.084 120.310 120.200 0.043 0.000 2.118 56 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 56 E C 1.882 178.503 176.600 0.034 0.000 0.992 56 E CA 1.299 57.721 56.400 0.036 0.000 0.804 56 E CB -0.318 29.403 29.700 0.034 0.000 0.741 56 E HN 0.680 nan 8.360 nan 0.000 0.458 57 L N -0.186 121.058 121.223 0.035 0.000 2.156 57 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 57 L C 2.222 179.106 176.870 0.022 0.000 1.095 57 L CA 0.458 55.316 54.840 0.029 0.000 0.770 57 L CB -0.392 41.682 42.059 0.025 0.000 0.914 57 L HN 0.066 nan 8.230 nan 0.000 0.439 58 V N -0.364 119.567 119.914 0.027 0.000 2.343 58 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 58 V C 2.509 178.614 176.094 0.019 0.000 1.051 58 V CA 1.436 63.749 62.300 0.022 0.000 1.036 58 V CB -0.276 31.566 31.823 0.031 0.000 0.654 58 V HN 0.192 nan 8.190 nan 0.000 0.451 59 V N -0.516 119.415 119.914 0.029 0.000 2.343 59 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 59 V C 2.383 178.472 176.094 -0.009 0.000 1.051 59 V CA 1.752 64.073 62.300 0.034 0.000 1.036 59 V CB -0.553 31.299 31.823 0.048 0.000 0.654 59 V HN 0.392 nan 8.190 nan 0.000 0.451 60 L N 0.936 122.157 121.223 -0.003 0.000 2.079 60 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 60 L C 2.497 179.348 176.870 -0.031 0.000 1.081 60 L CA 2.346 57.185 54.840 -0.000 0.000 0.752 60 L CB -1.483 40.613 42.059 0.062 0.000 0.896 60 L HN 0.369 nan 8.230 nan 0.000 0.433 61 G N -2.566 106.218 108.800 -0.027 0.000 2.421 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 61 G C 1.543 176.400 174.900 -0.072 0.000 1.143 61 G CA 1.041 46.116 45.100 -0.041 0.000 0.784 61 G HN 0.367 nan 8.290 nan 0.000 0.541 62 T N 1.596 116.107 114.554 -0.072 0.000 2.737 62 T HA 0.073 4.423 4.350 -0.000 0.000 0.265 62 T C 2.852 177.381 174.700 -0.285 0.000 1.038 62 T CA 1.323 63.377 62.100 -0.077 0.000 1.144 62 T CB -0.309 68.575 68.868 0.027 0.000 0.866 62 T HN 0.332 nan 8.240 nan 0.000 0.434 63 A N 1.619 124.146 122.820 -0.488 0.000 1.877 63 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 63 A C 2.650 179.911 177.584 -0.540 0.000 1.186 63 A CA 1.914 53.342 52.037 -1.014 0.000 0.620 63 A CB -1.173 17.399 19.000 -0.713 0.000 0.822 63 A HN 0.501 nan 8.150 nan 0.000 0.443 64 A N -0.178 122.487 122.820 -0.259 0.000 1.940 64 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 64 A C 2.436 179.944 177.584 -0.128 0.000 1.176 64 A CA 2.059 54.011 52.037 -0.142 0.000 0.631 64 A CB -0.958 17.997 19.000 -0.074 0.000 0.814 64 A HN 1.149 nan 8.150 nan 0.000 0.446 65 A N -0.814 121.930 122.820 -0.126 0.000 2.121 65 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 65 A C 1.994 179.541 177.584 -0.062 0.000 1.154 65 A CA 1.601 53.594 52.037 -0.074 0.000 0.679 65 A CB -0.511 18.460 19.000 -0.049 0.000 0.795 65 A HN 1.104 nan 8.150 nan 0.000 0.458 66 A N -1.817 120.933 122.820 -0.116 0.000 2.423 66 A HA 0.574 4.894 4.320 -0.000 0.000 0.246 66 A C 1.228 178.791 177.584 -0.036 0.000 1.278 66 A CA 0.883 52.898 52.037 -0.036 0.000 0.903 66 A CB -0.809 18.224 19.000 0.056 0.000 0.997 66 A HN 1.886 nan 8.150 nan 0.000 0.510 67 A N -1.317 121.461 122.820 -0.070 0.000 2.640 67 A HA -0.082 4.238 4.320 -0.000 0.000 0.300 67 A C 1.577 179.143 177.584 -0.031 0.000 1.499 67 A CA 1.254 53.267 52.037 -0.041 0.000 0.759 67 A CB -1.959 17.036 19.000 -0.008 0.000 1.048 67 A HN 1.862 nan 8.150 nan 0.000 0.450 68 A N -0.780 121.977 122.820 -0.106 0.000 2.066 68 A HA 0.438 4.758 4.320 -0.000 0.000 0.218 68 A C 2.581 180.178 177.584 0.021 0.000 1.157 68 A CA 1.938 53.947 52.037 -0.048 0.000 0.670 68 A CB -0.759 18.054 19.000 -0.312 0.000 0.804 68 A HN 2.933 nan 8.150 nan 0.000 0.453 69 G N -0.136 108.673 108.800 0.015 0.000 2.528 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.262 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.262 69 G C -0.339 174.641 174.900 0.132 0.000 1.200 69 G CA -0.102 45.033 45.100 0.059 0.000 0.951 69 G HN 0.601 nan 8.290 nan 0.000 0.566 70 N N 0.921 119.699 118.700 0.129 0.000 2.483 70 N HA 0.345 5.085 4.740 -0.000 0.000 0.264 70 N C 0.321 175.873 175.510 0.070 0.000 1.197 70 N CA 0.288 53.450 53.050 0.188 0.000 0.927 70 N CB 0.555 39.117 38.487 0.125 0.000 1.065 70 N HN 0.540 nan 8.380 nan 0.000 0.461 71 L N 1.056 122.226 121.223 -0.087 0.000 2.325 71 L HA 0.314 4.654 4.340 -0.000 0.000 0.279 71 L C 1.737 178.558 176.870 -0.082 0.000 1.054 71 L CA -0.446 54.276 54.840 -0.197 0.000 0.804 71 L CB 1.447 43.206 42.059 -0.501 0.000 1.200 71 L HN 0.648 nan 8.230 nan 0.000 0.436 72 T N -2.814 111.720 114.554 -0.034 0.000 3.000 72 T HA 0.117 4.467 4.350 -0.000 0.000 0.248 72 T C 0.336 175.031 174.700 -0.008 0.000 1.034 72 T CA -0.168 61.929 62.100 -0.005 0.000 1.060 72 T CB 0.274 69.147 68.868 0.008 0.000 0.983 72 T HN 0.512 nan 8.240 nan 0.000 0.482 73 C N 0.132 119.423 119.300 -0.016 0.000 3.082 73 C HA 0.834 5.294 4.460 -0.000 0.000 0.324 73 C C -1.707 173.276 174.990 -0.012 0.000 1.210 73 C CA -1.129 57.884 59.018 -0.009 0.000 1.366 73 C CB 1.113 28.852 27.740 -0.002 0.000 1.756 73 C HN 0.690 nan 8.230 nan 0.000 0.485 74 I N 3.572 124.139 120.570 -0.005 0.000 2.913 74 I HA 0.827 4.997 4.170 -0.000 0.000 0.302 74 I C -1.400 174.722 176.117 0.007 0.000 1.246 74 I CA -0.390 60.910 61.300 0.000 0.000 1.010 74 I CB 2.045 40.042 38.000 -0.005 0.000 1.259 74 I HN 0.587 nan 8.210 nan 0.000 0.434 75 V N 5.707 125.628 119.914 0.011 0.000 3.049 75 V HA 0.942 5.062 4.120 -0.000 0.000 0.309 75 V C -1.218 174.886 176.094 0.018 0.000 1.148 75 V CA -0.121 62.187 62.300 0.013 0.000 0.990 75 V CB 2.086 33.915 31.823 0.010 0.000 1.039 75 V HN 0.912 nan 8.190 nan 0.000 0.430 76 A N 5.859 128.690 122.820 0.020 0.000 2.365 76 A HA 0.930 5.250 4.320 -0.000 0.000 0.318 76 A C -1.349 176.248 177.584 0.021 0.000 1.091 76 A CA -0.610 51.441 52.037 0.024 0.000 0.763 76 A CB 1.399 20.417 19.000 0.029 0.000 1.248 76 A HN 0.662 nan 8.150 nan 0.000 0.442 77 I N 2.092 122.676 120.570 0.023 0.000 2.499 77 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 77 I C 0.756 176.888 176.117 0.024 0.000 1.048 77 I CA -0.245 61.067 61.300 0.020 0.000 1.062 77 I CB 1.050 39.059 38.000 0.017 0.000 1.238 77 I HN 0.789 nan 8.210 nan 0.000 0.426 78 G N 4.985 113.797 108.800 0.021 0.000 2.507 78 G HA2 0.304 4.264 3.960 -0.000 0.000 0.271 78 G HA3 0.304 4.264 3.960 -0.000 0.000 0.271 78 G C 0.249 175.161 174.900 0.020 0.000 1.189 78 G CA -0.394 44.719 45.100 0.022 0.000 0.859 78 G HN 0.733 nan 8.290 nan 0.000 0.542 79 N N -0.632 118.082 118.700 0.023 0.000 2.263 79 N HA 0.019 4.759 4.740 -0.000 0.000 0.239 79 N C 0.284 175.801 175.510 0.013 0.000 1.317 79 N CA 0.114 53.177 53.050 0.021 0.000 0.909 79 N CB 0.011 38.515 38.487 0.028 0.000 1.171 79 N HN 0.758 nan 8.380 nan 0.000 0.492 80 E N -1.391 118.816 120.200 0.012 0.000 2.328 80 E HA -0.299 4.051 4.350 -0.000 0.000 0.233 80 E C -0.717 175.887 176.600 0.006 0.000 1.219 80 E CA 0.583 56.988 56.400 0.007 0.000 0.717 80 E CB -1.672 28.031 29.700 0.004 0.000 1.210 80 E HN 0.660 nan 8.360 nan 0.000 0.381 81 N N -1.607 117.097 118.700 0.007 0.000 2.782 81 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 81 N C 0.925 176.439 175.510 0.006 0.000 1.101 81 N CA 1.482 54.535 53.050 0.006 0.000 0.764 81 N CB -0.788 37.702 38.487 0.004 0.000 1.122 81 N HN 0.406 nan 8.380 nan 0.000 0.561 82 R N 1.435 121.939 120.500 0.007 0.000 2.115 82 R HA 0.064 4.404 4.340 -0.000 0.000 0.230 82 R C 1.410 177.715 176.300 0.007 0.000 1.111 82 R CA 2.079 58.183 56.100 0.006 0.000 0.976 82 R CB -0.587 29.717 30.300 0.007 0.000 0.870 82 R HN 0.533 nan 8.270 nan 0.000 0.445 83 G N -0.446 108.359 108.800 0.009 0.000 2.593 83 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.237 83 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.237 83 G C -0.340 174.566 174.900 0.010 0.000 1.312 83 G CA -0.244 44.861 45.100 0.009 0.000 0.896 83 G HN 0.272 nan 8.290 nan 0.000 0.574 84 I N 0.791 121.366 120.570 0.009 0.000 2.752 84 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 84 I C 0.713 176.838 176.117 0.012 0.000 1.197 84 I CA 0.486 61.793 61.300 0.011 0.000 1.432 84 I CB 0.108 38.114 38.000 0.009 0.000 1.359 84 I HN 0.368 nan 8.210 nan 0.000 0.571 85 L N 6.060 127.292 121.223 0.015 0.000 2.341 85 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 85 L C 0.180 177.061 176.870 0.018 0.000 1.005 85 L CA -0.516 54.334 54.840 0.016 0.000 0.818 85 L CB 1.860 43.931 42.059 0.020 0.000 1.259 85 L HN 0.549 nan 8.230 nan 0.000 0.418 86 S N 3.261 118.971 115.700 0.017 0.000 2.573 86 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 86 S C -2.174 172.438 174.600 0.021 0.000 1.346 86 S CA -0.756 57.455 58.200 0.017 0.000 1.034 86 S CB 0.160 63.370 63.200 0.016 0.000 0.879 86 S HN 0.411 nan 8.310 nan 0.000 0.528 87 P HA 0.117 nan 4.420 nan 0.000 0.268 87 P C 0.314 177.630 177.300 0.026 0.000 1.205 87 P CA -0.468 62.647 63.100 0.026 0.000 0.771 87 P CB -0.108 31.608 31.700 0.026 0.000 0.858 88 C N 0.871 120.189 119.300 0.030 0.000 2.639 88 C HA 0.459 4.919 4.460 -0.000 0.000 0.360 88 C C 2.377 177.383 174.990 0.027 0.000 1.351 88 C CA 0.400 59.435 59.018 0.029 0.000 2.408 88 C CB -0.640 27.121 27.740 0.035 0.000 2.517 88 C HN 0.744 nan 8.230 nan 0.000 0.696 89 G N 0.214 109.029 108.800 0.025 0.000 2.440 89 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 89 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 89 G C 1.767 176.680 174.900 0.022 0.000 1.154 89 G CA 0.993 46.106 45.100 0.022 0.000 0.767 89 G HN 0.990 nan 8.290 nan 0.000 0.552 90 R N -0.398 120.116 120.500 0.025 0.000 2.080 90 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 90 R C 2.570 178.885 176.300 0.024 0.000 1.137 90 R CA 1.897 58.010 56.100 0.023 0.000 0.943 90 R CB -0.773 29.542 30.300 0.024 0.000 0.846 90 R HN 0.350 nan 8.270 nan 0.000 0.431 91 C N 0.425 119.742 119.300 0.028 0.000 2.425 91 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 91 C C 2.640 177.649 174.990 0.032 0.000 1.280 91 C CA 0.715 59.751 59.018 0.031 0.000 1.744 91 C CB -1.022 26.739 27.740 0.034 0.000 1.989 91 C HN 0.547 nan 8.230 nan 0.000 0.491 92 R N 0.369 120.885 120.500 0.028 0.000 2.091 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 92 R C 2.263 178.578 176.300 0.026 0.000 1.136 92 R CA 1.779 57.895 56.100 0.027 0.000 0.959 92 R CB -0.409 29.905 30.300 0.022 0.000 0.856 92 R HN 0.471 nan 8.270 nan 0.000 0.437 93 Q N 0.574 120.386 119.800 0.021 0.000 2.050 93 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 93 Q C 2.014 178.024 176.000 0.017 0.000 0.980 93 Q CA 1.609 57.421 55.803 0.016 0.000 0.840 93 Q CB -0.068 28.677 28.738 0.013 0.000 0.898 93 Q HN 0.152 nan 8.270 nan 0.000 0.424 94 V N 0.436 120.362 119.914 0.021 0.000 2.343 94 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 94 V C 2.302 178.419 176.094 0.039 0.000 1.051 94 V CA 1.684 63.997 62.300 0.022 0.000 1.036 94 V CB -0.645 31.193 31.823 0.025 0.000 0.654 94 V HN 0.348 nan 8.190 nan 0.000 0.451 95 L N -0.730 120.527 121.223 0.057 0.000 2.017 95 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 95 L C 2.480 179.395 176.870 0.075 0.000 1.073 95 L CA 1.357 56.252 54.840 0.091 0.000 0.745 95 L CB -0.635 41.467 42.059 0.072 0.000 0.894 95 L HN 0.341 nan 8.230 nan 0.000 0.432 96 L N -0.117 121.132 121.223 0.044 0.000 2.046 96 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 96 L C 1.952 178.829 176.870 0.012 0.000 1.077 96 L CA 1.948 56.806 54.840 0.030 0.000 0.747 96 L CB -0.640 41.431 42.059 0.020 0.000 0.896 96 L HN 0.198 nan 8.230 nan 0.000 0.432 97 D N -0.869 119.531 120.400 0.000 0.000 2.194 97 D HA -0.063 4.577 4.640 -0.000 0.000 0.204 97 D C 2.204 178.467 176.300 -0.061 0.000 0.964 97 D CA 1.387 55.373 54.000 -0.023 0.000 0.846 97 D CB 0.082 40.870 40.800 -0.020 0.000 0.962 97 D HN 0.389 nan 8.370 nan 0.000 0.490 98 L N -0.804 120.368 121.223 -0.085 0.000 2.515 98 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 98 L C 0.369 176.945 176.870 -0.489 0.000 1.079 98 L CA 0.483 55.174 54.840 -0.247 0.000 0.857 98 L CB 0.413 42.333 42.059 -0.231 0.000 1.050 98 L HN 0.035 nan 8.230 nan 0.000 0.476 99 H N 0.027 119.094 119.070 -0.005 0.000 2.514 99 H HA 0.194 4.750 4.556 0.000 0.000 0.226 99 H C -1.846 173.483 175.328 0.002 0.000 1.421 99 H CA -1.250 54.797 56.048 -0.002 0.000 1.394 99 H CB 0.869 30.631 29.762 -0.000 0.000 1.701 99 H HN -0.017 nan 8.280 nan 0.000 0.515 100 P HA -0.090 nan 4.420 nan 0.000 0.223 100 P C 1.528 178.858 177.300 0.051 0.000 1.144 100 P CA 0.940 64.067 63.100 0.044 0.000 0.783 100 P CB 0.088 31.799 31.700 0.017 0.000 0.771 101 G N -0.678 108.161 108.800 0.065 0.000 2.985 101 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 101 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 101 G C 0.587 175.517 174.900 0.050 0.000 1.165 101 G CA -0.254 44.877 45.100 0.052 0.000 0.776 101 G HN 0.281 nan 8.290 nan 0.000 0.541 102 I N 0.500 121.107 120.570 0.063 0.000 2.720 102 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 102 I C -0.174 175.959 176.117 0.027 0.000 1.090 102 I CA -0.471 60.852 61.300 0.038 0.000 1.384 102 I CB 0.957 38.978 38.000 0.036 0.000 1.420 102 I HN -0.083 nan 8.210 nan 0.000 0.575 103 K N 5.351 125.760 120.400 0.015 0.000 2.156 103 K HA 0.719 5.039 4.320 -0.000 0.000 0.250 103 K C -1.091 175.515 176.600 0.010 0.000 0.955 103 K CA -0.807 55.488 56.287 0.013 0.000 0.855 103 K CB 1.903 34.409 32.500 0.010 0.000 1.101 103 K HN 0.614 nan 8.250 nan 0.000 0.434 104 A N 2.623 125.450 122.820 0.012 0.000 2.342 104 A HA 0.527 4.847 4.320 -0.000 0.000 0.323 104 A C -0.441 177.149 177.584 0.010 0.000 1.125 104 A CA -0.816 51.228 52.037 0.012 0.000 0.785 104 A CB 0.387 19.396 19.000 0.015 0.000 1.221 104 A HN 0.712 nan 8.150 nan 0.000 0.463 105 I N 2.813 123.389 120.570 0.009 0.000 2.396 105 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 105 I C 0.175 176.298 176.117 0.010 0.000 1.056 105 I CA -0.069 61.236 61.300 0.008 0.000 1.365 105 I CB 0.907 38.911 38.000 0.007 0.000 1.407 105 I HN 0.550 nan 8.210 nan 0.000 0.509 106 V N 3.147 123.066 119.914 0.009 0.000 3.141 106 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 106 V C -0.491 175.608 176.094 0.008 0.000 1.157 106 V CA -1.244 61.062 62.300 0.010 0.000 1.041 106 V CB 1.885 33.714 31.823 0.010 0.000 1.071 106 V HN 0.541 nan 8.190 nan 0.000 0.441 107 K N 2.061 122.466 120.400 0.008 0.000 2.234 107 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 107 K C -0.470 176.133 176.600 0.006 0.000 1.039 107 K CA -0.384 55.907 56.287 0.006 0.000 0.928 107 K CB 0.814 33.317 32.500 0.006 0.000 1.039 107 K HN 1.004 nan 8.250 nan 0.000 0.470 108 D N 0.893 121.296 120.400 0.005 0.000 2.380 108 D HA -0.083 4.557 4.640 -0.000 0.000 0.254 108 D C 0.913 177.216 176.300 0.005 0.000 1.288 108 D CA -0.324 53.679 54.000 0.005 0.000 1.008 108 D CB 0.379 41.181 40.800 0.005 0.000 1.099 108 D HN 0.373 nan 8.370 nan 0.000 0.537 109 S N -1.511 114.192 115.700 0.004 0.000 2.474 109 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 109 S C 0.644 175.246 174.600 0.004 0.000 0.997 109 S CA 0.726 58.928 58.200 0.004 0.000 0.949 109 S CB -0.293 62.909 63.200 0.004 0.000 0.766 109 S HN 0.498 nan 8.310 nan 0.000 0.517 110 D N 0.792 121.194 120.400 0.003 0.000 2.363 110 D HA 0.273 4.913 4.640 -0.000 0.000 0.214 110 D C 1.303 177.605 176.300 0.003 0.000 1.093 110 D CA 0.605 54.606 54.000 0.003 0.000 0.837 110 D CB 0.380 41.182 40.800 0.003 0.000 0.948 110 D HN 0.578 nan 8.370 nan 0.000 0.507 111 G N 1.366 110.168 108.800 0.003 0.000 2.143 111 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 111 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 111 G C 0.233 175.135 174.900 0.003 0.000 0.981 111 G CA -0.151 44.951 45.100 0.004 0.000 0.665 111 G HN 0.154 nan 8.290 nan 0.000 0.528 112 Q N 0.286 120.088 119.800 0.003 0.000 2.241 112 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 112 Q C -2.457 173.545 176.000 0.004 0.000 0.917 112 Q CA -2.274 53.531 55.803 0.003 0.000 0.919 112 Q CB 1.424 30.164 28.738 0.003 0.000 1.237 112 Q HN 0.204 nan 8.270 nan 0.000 0.434 113 P HA 0.082 nan 4.420 nan 0.000 0.268 113 P C -0.481 176.821 177.300 0.004 0.000 1.204 113 P CA 0.181 63.283 63.100 0.004 0.000 0.768 113 P CB 0.683 32.385 31.700 0.003 0.000 0.842 114 T N 1.463 116.020 114.554 0.005 0.000 2.993 114 T HA 0.643 4.993 4.350 -0.000 0.000 0.312 114 T C -1.349 173.354 174.700 0.006 0.000 1.115 114 T CA -0.631 61.472 62.100 0.005 0.000 1.027 114 T CB 0.602 69.473 68.868 0.005 0.000 1.116 114 T HN 0.268 nan 8.240 nan 0.000 0.464 115 A N 3.914 126.737 122.820 0.006 0.000 2.276 115 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 115 A C -0.385 177.204 177.584 0.008 0.000 1.235 115 A CA -0.397 51.644 52.037 0.007 0.000 0.867 115 A CB 0.299 19.302 19.000 0.006 0.000 1.137 115 A HN 0.752 nan 8.150 nan 0.000 0.527 116 V N 2.631 122.550 119.914 0.009 0.000 2.495 116 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 116 V C 1.078 177.179 176.094 0.013 0.000 1.031 116 V CA -0.382 61.924 62.300 0.010 0.000 0.871 116 V CB 1.641 33.470 31.823 0.010 0.000 0.988 116 V HN 1.140 nan 8.190 nan 0.000 0.432 117 G N 2.465 111.272 108.800 0.013 0.000 2.353 117 G HA2 0.188 4.148 3.960 -0.000 0.000 0.239 117 G HA3 0.188 4.148 3.960 -0.000 0.000 0.239 117 G C 0.838 175.748 174.900 0.018 0.000 1.295 117 G CA -0.059 45.051 45.100 0.016 0.000 0.884 117 G HN 0.781 nan 8.290 nan 0.000 0.537 118 I N 1.790 122.373 120.570 0.022 0.000 2.335 118 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 118 I C 2.725 178.854 176.117 0.020 0.000 1.129 118 I CA 1.348 62.663 61.300 0.024 0.000 1.402 118 I CB -0.056 37.964 38.000 0.033 0.000 1.069 118 I HN 0.625 nan 8.210 nan 0.000 0.424 119 R N 0.206 120.717 120.500 0.019 0.000 2.096 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 119 R C 2.045 178.353 176.300 0.013 0.000 1.127 119 R CA 1.699 57.808 56.100 0.015 0.000 0.968 119 R CB -0.369 29.939 30.300 0.013 0.000 0.861 119 R HN 0.520 nan 8.270 nan 0.000 0.440 120 E N 0.401 120.609 120.200 0.013 0.000 2.268 120 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 120 E C 1.553 178.160 176.600 0.012 0.000 0.995 120 E CA 0.691 57.098 56.400 0.011 0.000 0.836 120 E CB 0.068 29.774 29.700 0.011 0.000 0.763 120 E HN 0.343 nan 8.360 nan 0.000 0.491 121 L N 0.244 121.475 121.223 0.013 0.000 2.558 121 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 121 L C 0.688 177.566 176.870 0.014 0.000 1.128 121 L CA 0.224 55.073 54.840 0.014 0.000 0.868 121 L CB 0.322 42.391 42.059 0.016 0.000 1.006 121 L HN 0.059 nan 8.230 nan 0.000 0.454 122 L N 1.797 123.028 121.223 0.013 0.000 2.556 122 L HA 0.335 4.675 4.340 -0.000 0.000 0.243 122 L C -2.137 174.739 176.870 0.010 0.000 1.331 122 L CA -1.340 53.507 54.840 0.012 0.000 0.927 122 L CB 0.760 42.826 42.059 0.013 0.000 1.219 122 L HN -0.056 nan 8.230 nan 0.000 0.490 123 P HA 0.236 nan 4.420 nan 0.000 0.276 123 P C 0.093 177.397 177.300 0.007 0.000 1.261 123 P CA -0.272 62.833 63.100 0.008 0.000 0.800 123 P CB 1.137 32.842 31.700 0.008 0.000 1.066 124 S N 0.000 115.704 115.700 0.006 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.203 58.200 0.006 0.000 1.107 124 S CB 0.000 63.203 63.200 0.005 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517