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 2qp1_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 K N 0.329 120.724 120.400 -0.008 0.000 2.571 2 K HA 0.695 5.015 4.320 -0.000 0.000 0.252 2 K C -2.111 174.485 176.600 -0.007 0.000 0.956 2 K CA -0.455 55.826 56.287 -0.009 0.000 0.822 2 K CB 1.560 34.051 32.500 -0.014 0.000 1.286 2 K HN 0.257 nan 8.250 nan 0.000 0.439 3 K N 1.225 121.622 120.400 -0.006 0.000 2.762 3 K HA 0.371 4.691 4.320 -0.000 0.000 0.272 3 K C -1.620 174.978 176.600 -0.004 0.000 1.093 3 K CA -0.519 55.766 56.287 -0.003 0.000 1.048 3 K CB 2.009 34.507 32.500 -0.003 0.000 1.304 3 K HN 0.467 nan 8.250 nan 0.000 0.511 4 V N 2.447 122.359 119.914 -0.003 0.000 3.012 4 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 4 V C -0.941 175.152 176.094 -0.001 0.000 1.166 4 V CA -0.773 61.524 62.300 -0.004 0.000 0.974 4 V CB 2.096 33.916 31.823 -0.005 0.000 1.040 4 V HN 0.827 nan 8.190 nan 0.000 0.428 5 Q N 4.687 124.483 119.800 -0.007 0.000 2.523 5 Q HA 0.339 4.679 4.340 -0.000 0.000 0.322 5 Q C 0.144 176.148 176.000 0.007 0.000 1.284 5 Q CA 0.630 56.428 55.803 -0.009 0.000 1.035 5 Q CB 0.117 28.844 28.738 -0.018 0.000 1.307 5 Q HN 2.536 nan 8.270 nan 0.000 0.468 6 A N -0.085 122.737 122.820 0.004 0.000 2.435 6 A HA -0.018 4.302 4.320 -0.000 0.000 0.686 6 A C -0.352 177.302 177.584 0.117 0.000 0.138 6 A CA -0.033 52.025 52.037 0.035 0.000 0.024 6 A CB -1.696 17.331 19.000 0.046 0.000 3.974 6 A HN 2.104 nan 8.150 nan 0.000 0.548 7 Y N -0.550 119.703 120.300 -0.080 0.000 2.903 7 Y HA -0.029 4.521 4.550 0.000 0.000 0.119 7 Y C 0.474 176.325 175.900 -0.081 0.000 1.882 7 Y CA 1.781 59.836 58.100 -0.075 0.000 1.019 7 Y CB -1.065 37.373 38.460 -0.037 0.000 1.646 7 Y HN 2.261 nan 8.280 nan 0.000 0.329 8 V N 2.018 121.814 119.914 -0.197 0.000 2.997 8 V HA 0.779 4.899 4.120 -0.000 0.000 0.311 8 V C 0.004 175.957 176.094 -0.235 0.000 1.066 8 V CA -1.074 61.121 62.300 -0.175 0.000 1.039 8 V CB 2.082 33.772 31.823 -0.221 0.000 1.081 8 V HN 0.506 nan 8.190 nan 0.000 0.467 9 K N 2.854 123.170 120.400 -0.140 0.000 2.501 9 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 9 K C -1.664 174.876 176.600 -0.100 0.000 0.934 9 K CA -0.620 55.600 56.287 -0.112 0.000 0.797 9 K CB 2.064 34.554 32.500 -0.017 0.000 1.270 9 K HN 0.805 nan 8.250 nan 0.000 0.431 10 L N -1.440 119.720 121.223 -0.104 0.000 2.622 10 L HA 0.460 4.800 4.340 -0.000 0.000 0.258 10 L C -1.412 175.422 176.870 -0.060 0.000 0.996 10 L CA -0.859 53.928 54.840 -0.088 0.000 0.858 10 L CB 1.736 43.717 42.059 -0.130 0.000 1.449 10 L HN 0.509 nan 8.230 nan 0.000 0.411 11 Q N 1.270 121.049 119.800 -0.035 0.000 2.462 11 Q HA 0.673 5.013 4.340 -0.000 0.000 0.247 11 Q C -0.976 175.021 176.000 -0.006 0.000 1.044 11 Q CA -0.550 55.251 55.803 -0.002 0.000 0.803 11 Q CB 2.462 31.210 28.738 0.016 0.000 1.190 11 Q HN 0.602 nan 8.270 nan 0.000 0.507 12 V N 1.395 121.297 119.914 -0.019 0.000 2.667 12 V HA 0.791 4.911 4.120 -0.000 0.000 0.308 12 V C -0.092 176.077 176.094 0.125 0.000 1.048 12 V CA -0.552 61.746 62.300 -0.004 0.000 0.928 12 V CB 1.567 33.309 31.823 -0.135 0.000 1.004 12 V HN 0.861 nan 8.190 nan 0.000 0.444 13 A N 4.459 127.351 122.820 0.120 0.000 2.504 13 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 13 A C 1.543 179.269 177.584 0.235 0.000 1.100 13 A CA 0.799 52.919 52.037 0.139 0.000 0.786 13 A CB -0.315 18.736 19.000 0.084 0.000 1.050 13 A HN 1.877 nan 8.150 nan 0.000 0.512 14 A N 0.884 123.782 122.820 0.130 0.000 1.821 14 A HA 0.285 4.605 4.320 -0.000 0.000 0.215 14 A C 1.652 179.228 177.584 -0.013 0.000 1.216 14 A CA 1.626 53.690 52.037 0.045 0.000 0.615 14 A CB -1.210 17.788 19.000 -0.003 0.000 0.862 14 A HN 1.836 nan 8.150 nan 0.000 0.450 15 G N -0.918 107.875 108.800 -0.012 0.000 3.515 15 G HA2 0.500 4.460 3.960 -0.000 0.000 0.288 15 G HA3 0.500 4.460 3.960 -0.000 0.000 0.288 15 G C -0.550 174.358 174.900 0.013 0.000 1.012 15 G CA 0.150 45.234 45.100 -0.027 0.000 1.689 15 G HN 0.450 nan 8.290 nan 0.000 0.572 16 M N 1.127 120.760 119.600 0.055 0.000 2.389 16 M HA 0.630 5.110 4.480 -0.000 0.000 0.287 16 M C -1.497 174.843 176.300 0.066 0.000 1.063 16 M CA -0.452 54.877 55.300 0.048 0.000 0.913 16 M CB 1.169 33.792 32.600 0.038 0.000 1.883 16 M HN 0.984 nan 8.290 nan 0.000 0.508 17 A N 3.353 126.189 122.820 0.026 0.000 2.544 17 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 17 A C 0.060 177.641 177.584 -0.007 0.000 1.055 17 A CA 0.330 52.366 52.037 -0.002 0.000 0.651 17 A CB 0.950 19.917 19.000 -0.055 0.000 1.296 17 A HN 1.558 nan 8.150 nan 0.000 0.431 18 N N -1.929 116.770 118.700 -0.002 0.000 2.993 18 N HA -0.103 4.637 4.740 -0.000 0.000 0.171 18 N C -2.348 173.162 175.510 0.001 0.000 1.446 18 N CA 1.157 54.211 53.050 0.005 0.000 1.542 18 N CB -2.058 36.431 38.487 0.004 0.000 1.042 18 N HN 0.509 nan 8.380 nan 0.000 0.638 19 P HA 0.026 nan 4.420 nan 0.000 0.264 19 P C 0.761 178.054 177.300 -0.012 0.000 1.179 19 P CA 0.627 63.724 63.100 -0.006 0.000 0.763 19 P CB 0.691 32.389 31.700 -0.005 0.000 0.806 20 S N 4.125 119.817 115.700 -0.013 0.000 2.338 20 S HA -0.050 4.420 4.470 -0.000 0.000 0.218 20 S C -0.762 173.824 174.600 -0.023 0.000 1.032 20 S CA 1.562 59.751 58.200 -0.019 0.000 0.999 20 S CB -1.589 61.601 63.200 -0.017 0.000 0.905 20 S HN 0.361 nan 8.310 nan 0.000 0.439 21 P HA -0.025 nan 4.420 nan 0.000 0.213 21 P C -1.434 175.852 177.300 -0.024 0.000 1.170 21 P CA 1.839 64.927 63.100 -0.020 0.000 0.902 21 P CB -0.952 30.739 31.700 -0.015 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.171 178.449 177.300 -0.036 0.000 1.170 22 P CA 1.242 64.328 63.100 -0.024 0.000 0.893 22 P CB -0.267 31.424 31.700 -0.015 0.000 0.784 23 V N -2.200 117.694 119.914 -0.033 0.000 6.292 23 V HA 0.460 4.580 4.120 -0.000 0.000 0.171 23 V C 1.807 177.869 176.094 -0.054 0.000 1.422 23 V CA 0.368 62.641 62.300 -0.045 0.000 1.121 23 V CB -0.934 30.881 31.823 -0.013 0.000 2.044 23 V HN 0.338 nan 8.190 nan 0.000 0.328 24 G N 1.131 109.904 108.800 -0.045 0.000 2.699 24 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.347 24 G C -0.904 173.951 174.900 -0.075 0.000 1.225 24 G CA 1.156 46.225 45.100 -0.051 0.000 0.973 24 G HN 0.517 nan 8.290 nan 0.000 0.551 25 P HA -0.084 nan 4.420 nan 0.000 0.218 25 P C 2.226 179.476 177.300 -0.083 0.000 1.150 25 P CA 3.165 66.225 63.100 -0.065 0.000 0.841 25 P CB -0.421 31.250 31.700 -0.048 0.000 0.784 26 A N 0.240 123.007 122.820 -0.089 0.000 1.863 26 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 26 A C 2.088 179.589 177.584 -0.139 0.000 1.233 26 A CA 2.595 54.569 52.037 -0.104 0.000 0.655 26 A CB -1.791 17.143 19.000 -0.110 0.000 0.839 26 A HN 0.345 nan 8.150 nan 0.000 0.454 27 L N -3.175 117.933 121.223 -0.191 0.000 2.529 27 L HA 0.374 4.714 4.340 -0.000 0.000 0.223 27 L C 2.105 178.836 176.870 -0.232 0.000 1.113 27 L CA 0.982 55.669 54.840 -0.256 0.000 0.861 27 L CB -0.846 40.972 42.059 -0.402 0.000 1.012 27 L HN 0.272 nan 8.230 nan 0.000 0.461 28 G N 0.591 109.284 108.800 -0.178 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.432 176.263 174.900 -0.115 0.000 1.130 28 G CA 0.897 45.912 45.100 -0.141 0.000 0.760 28 G HN 0.564 nan 8.290 nan 0.000 0.557 29 Q N -0.261 119.476 119.800 -0.105 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.737 178.686 176.000 -0.085 0.000 0.980 29 Q CA 1.269 57.024 55.803 -0.080 0.000 0.840 29 Q CB -0.192 28.504 28.738 -0.071 0.000 0.898 29 Q HN 0.382 nan 8.270 nan 0.000 0.424 30 Q N -0.640 119.092 119.800 -0.113 0.000 2.234 30 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 30 Q C 1.241 177.177 176.000 -0.107 0.000 0.980 30 Q CA 1.408 57.144 55.803 -0.112 0.000 0.869 30 Q CB -0.018 28.627 28.738 -0.156 0.000 0.912 30 Q HN 0.613 nan 8.270 nan 0.000 0.436 31 G N -0.368 108.357 108.800 -0.125 0.000 2.151 31 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.156 31 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.156 31 G C -0.047 174.767 174.900 -0.143 0.000 1.017 31 G CA 0.032 45.073 45.100 -0.098 0.000 0.686 31 G HN 0.151 nan 8.290 nan 0.000 0.503 32 V N 0.412 120.167 119.914 -0.264 0.000 2.881 32 V HA 0.269 4.389 4.120 -0.000 0.000 0.303 32 V C 0.867 176.780 176.094 -0.302 0.000 1.070 32 V CA -0.356 61.657 62.300 -0.477 0.000 1.074 32 V CB 1.256 32.599 31.823 -0.800 0.000 1.012 32 V HN 0.405 nan 8.190 nan 0.000 0.482 33 N N 3.690 122.260 118.700 -0.216 0.000 2.521 33 N HA 0.205 4.945 4.740 -0.000 0.000 0.236 33 N C 0.834 176.380 175.510 0.060 0.000 1.067 33 N CA -0.629 52.448 53.050 0.046 0.000 0.939 33 N CB 0.721 39.369 38.487 0.268 0.000 1.201 33 N HN 0.521 nan 8.380 nan 0.000 0.511 34 I N 1.604 122.172 120.570 -0.003 0.000 2.074 34 I HA -0.355 3.815 4.170 -0.000 0.000 0.238 34 I C 2.485 178.672 176.117 0.117 0.000 1.037 34 I CA 1.720 63.044 61.300 0.039 0.000 1.301 34 I CB -0.800 37.204 38.000 0.008 0.000 1.016 34 I HN 0.589 nan 8.210 nan 0.000 0.400 35 M N 0.912 120.566 119.600 0.091 0.000 2.151 35 M HA -0.277 4.203 4.480 -0.000 0.000 0.256 35 M C 2.291 178.667 176.300 0.127 0.000 1.072 35 M CA 2.083 57.436 55.300 0.087 0.000 1.090 35 M CB -0.815 31.826 32.600 0.069 0.000 1.294 35 M HN 0.323 nan 8.290 nan 0.000 0.415 36 E N -1.091 119.223 120.200 0.190 0.000 2.033 36 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 36 E C 2.034 178.801 176.600 0.277 0.000 1.011 36 E CA 2.079 58.614 56.400 0.224 0.000 0.815 36 E CB -0.571 29.298 29.700 0.281 0.000 0.755 36 E HN 0.565 nan 8.360 nan 0.000 0.451 37 F N 1.584 121.699 119.950 0.275 0.000 2.126 37 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 37 F C 2.611 178.445 175.800 0.056 0.000 1.096 37 F CA 1.605 59.698 58.000 0.155 0.000 1.255 37 F CB -1.039 38.006 39.000 0.075 0.000 0.997 37 F HN 0.254 nan 8.300 nan 0.000 0.479 38 C N 1.680 120.934 119.300 -0.076 0.000 2.367 38 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 38 C C 2.930 177.849 174.990 -0.119 0.000 1.195 38 C CA 1.827 60.752 59.018 -0.154 0.000 1.756 38 C CB -1.194 26.532 27.740 -0.024 0.000 2.046 38 C HN 0.427 nan 8.230 nan 0.000 0.453 39 K N 0.709 121.090 120.400 -0.032 0.000 2.062 39 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 39 K C 2.325 178.928 176.600 0.005 0.000 1.051 39 K CA 1.509 57.790 56.287 -0.010 0.000 0.941 39 K CB -1.061 31.450 32.500 0.018 0.000 0.719 39 K HN 0.623 nan 8.250 nan 0.000 0.440 40 A N 1.230 124.082 122.820 0.052 0.000 1.865 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 40 A C 2.144 179.876 177.584 0.248 0.000 1.191 40 A CA 1.508 53.655 52.037 0.183 0.000 0.623 40 A CB -0.804 18.391 19.000 0.325 0.000 0.826 40 A HN 0.277 nan 8.150 nan 0.000 0.444 41 F N 1.640 121.470 119.950 -0.200 0.000 2.014 41 F HA -0.195 4.332 4.527 -0.000 0.000 0.295 41 F C 2.005 177.754 175.800 -0.085 0.000 1.145 41 F CA 2.164 60.029 58.000 -0.226 0.000 1.178 41 F CB -0.557 37.813 39.000 -1.050 0.000 0.972 41 F HN 0.230 nan 8.300 nan 0.000 0.476 42 N N 0.885 119.442 118.700 -0.238 0.000 2.417 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 42 N C 1.831 177.227 175.510 -0.191 0.000 1.027 42 N CA 1.065 53.959 53.050 -0.260 0.000 0.891 42 N CB -0.591 37.837 38.487 -0.098 0.000 0.956 42 N HN 0.477 nan 8.380 nan 0.000 0.442 43 A N 1.514 124.264 122.820 -0.116 0.000 1.855 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 43 A C 2.156 179.684 177.584 -0.093 0.000 1.191 43 A CA 1.265 53.262 52.037 -0.068 0.000 0.613 43 A CB -0.237 18.758 19.000 -0.009 0.000 0.829 43 A HN 0.211 nan 8.150 nan 0.000 0.442 44 K N -0.444 119.890 120.400 -0.109 0.000 2.305 44 K HA -0.041 4.279 4.320 -0.000 0.000 0.199 44 K C 1.977 178.469 176.600 -0.179 0.000 1.047 44 K CA 1.275 57.493 56.287 -0.115 0.000 0.976 44 K CB -0.210 32.240 32.500 -0.083 0.000 0.765 44 K HN 0.708 nan 8.250 nan 0.000 0.474 45 T N -0.327 114.036 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.301 175.888 174.700 -0.188 0.000 1.105 45 T CA 1.113 63.004 62.100 -0.349 0.000 1.116 45 T CB -0.140 68.377 68.868 -0.584 0.000 0.878 45 T HN 0.050 nan 8.240 nan 0.000 0.509 46 D N 1.566 121.879 120.400 -0.146 0.000 2.117 46 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 46 D C 2.419 178.676 176.300 -0.071 0.000 0.987 46 D CA 1.362 55.307 54.000 -0.092 0.000 0.829 46 D CB -0.227 40.529 40.800 -0.073 0.000 0.961 46 D HN 0.449 nan 8.370 nan 0.000 0.460 47 S N 0.631 116.289 115.700 -0.071 0.000 2.355 47 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 47 S C 1.346 175.917 174.600 -0.048 0.000 1.031 47 S CA 0.008 58.177 58.200 -0.052 0.000 0.993 47 S CB 0.211 63.382 63.200 -0.048 0.000 0.859 47 S HN 0.245 nan 8.310 nan 0.000 0.453 48 I N 2.311 122.844 120.570 -0.061 0.000 3.004 48 I HA 0.004 4.174 4.170 -0.000 0.000 0.287 48 I C -0.107 175.986 176.117 -0.040 0.000 1.144 48 I CA -0.555 60.718 61.300 -0.046 0.000 1.353 48 I CB 0.495 38.464 38.000 -0.052 0.000 1.417 48 I HN 0.100 nan 8.210 nan 0.000 0.602 49 E N 5.922 126.109 120.200 -0.021 0.000 2.729 49 E HA -0.087 4.263 4.350 -0.000 0.000 0.246 49 E C -0.607 175.982 176.600 -0.017 0.000 0.984 49 E CA 0.664 57.057 56.400 -0.013 0.000 0.951 49 E CB -0.064 29.636 29.700 0.000 0.000 0.914 49 E HN 0.362 nan 8.360 nan 0.000 0.509 50 K N 0.550 120.938 120.400 -0.020 0.000 2.218 50 K HA 0.320 4.640 4.320 -0.000 0.000 0.276 50 K C 1.080 177.677 176.600 -0.005 0.000 1.022 50 K CA 0.297 56.572 56.287 -0.021 0.000 0.946 50 K CB 1.007 33.492 32.500 -0.025 0.000 1.000 50 K HN 0.680 nan 8.250 nan 0.000 0.468 51 G N 1.676 110.478 108.800 0.002 0.000 2.176 51 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 51 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 51 G C -0.087 174.825 174.900 0.020 0.000 0.979 51 G CA -0.263 44.844 45.100 0.011 0.000 0.641 51 G HN 0.437 nan 8.290 nan 0.000 0.530 52 L N 2.227 123.465 121.223 0.024 0.000 2.296 52 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 52 L C -1.858 175.045 176.870 0.056 0.000 1.023 52 L CA -2.225 52.636 54.840 0.033 0.000 0.812 52 L CB 1.757 43.833 42.059 0.027 0.000 1.223 52 L HN -0.068 nan 8.230 nan 0.000 0.421 53 P HA 0.036 nan 4.420 nan 0.000 0.269 53 P C -0.756 176.603 177.300 0.098 0.000 1.263 53 P CA 0.045 63.194 63.100 0.081 0.000 0.813 53 P CB 1.129 32.863 31.700 0.057 0.000 0.868 54 I N 6.894 127.555 120.570 0.153 0.000 2.339 54 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 54 I C -2.489 173.747 176.117 0.197 0.000 0.994 54 I CA -3.531 57.872 61.300 0.172 0.000 1.191 54 I CB 2.332 40.449 38.000 0.195 0.000 1.343 54 I HN 0.133 nan 8.210 nan 0.000 0.458 55 P HA 0.106 nan 4.420 nan 0.000 0.281 55 P C -0.729 176.649 177.300 0.130 0.000 1.286 55 P CA 0.013 63.172 63.100 0.098 0.000 0.772 55 P CB 1.730 33.471 31.700 0.068 0.000 0.862 56 V N 5.344 125.318 119.914 0.101 0.000 2.581 56 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 56 V C -0.622 175.487 176.094 0.026 0.000 1.041 56 V CA -0.852 61.541 62.300 0.154 0.000 0.907 56 V CB 2.273 34.247 31.823 0.252 0.000 0.994 56 V HN 0.216 nan 8.190 nan 0.000 0.442 57 V N 8.040 127.976 119.914 0.037 0.000 2.357 57 V HA 0.490 4.610 4.120 -0.000 0.000 0.284 57 V C 0.026 176.006 176.094 -0.191 0.000 1.018 57 V CA -0.380 61.843 62.300 -0.129 0.000 0.841 57 V CB 1.283 33.030 31.823 -0.127 0.000 0.991 57 V HN 0.698 nan 8.190 nan 0.000 0.437 58 I N 3.789 124.159 120.570 -0.335 0.000 2.385 58 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 58 I C 0.332 176.182 176.117 -0.445 0.000 0.988 58 I CA -0.041 61.071 61.300 -0.313 0.000 1.265 58 I CB 1.888 39.579 38.000 -0.515 0.000 1.388 58 I HN 0.564 nan 8.210 nan 0.000 0.480 59 T N 6.237 120.603 114.554 -0.313 0.000 2.815 59 T HA 0.511 4.861 4.350 -0.000 0.000 0.289 59 T C -0.613 173.851 174.700 -0.393 0.000 1.000 59 T CA -0.443 61.461 62.100 -0.327 0.000 0.958 59 T CB 0.598 69.367 68.868 -0.164 0.000 0.944 59 T HN 0.239 nan 8.240 nan 0.000 0.442 60 V N 6.477 126.202 119.914 -0.315 0.000 2.644 60 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 60 V C -0.572 175.340 176.094 -0.303 0.000 1.053 60 V CA -0.600 61.513 62.300 -0.311 0.000 0.987 60 V CB 0.863 32.584 31.823 -0.170 0.000 1.006 60 V HN 0.804 nan 8.190 nan 0.000 0.472 61 Y N 1.079 121.441 120.300 0.103 0.000 2.618 61 Y HA 0.617 5.167 4.550 -0.000 0.000 0.326 61 Y C 1.383 177.319 175.900 0.060 0.000 1.168 61 Y CA -0.527 57.621 58.100 0.079 0.000 1.269 61 Y CB 0.751 39.258 38.460 0.077 0.000 1.388 61 Y HN 0.550 nan 8.280 nan 0.000 0.528 62 A N -0.320 122.642 122.820 0.236 0.000 2.019 62 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 62 A C 1.759 179.417 177.584 0.125 0.000 1.164 62 A CA 1.878 53.994 52.037 0.132 0.000 0.644 62 A CB -0.685 18.372 19.000 0.096 0.000 0.805 62 A HN 0.857 nan 8.150 nan 0.000 0.449 63 D N -0.810 119.691 120.400 0.168 0.000 2.378 63 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 63 D C 0.766 177.154 176.300 0.147 0.000 0.980 63 D CA 0.698 54.783 54.000 0.142 0.000 0.907 63 D CB -0.096 40.797 40.800 0.155 0.000 0.899 63 D HN 0.477 nan 8.370 nan 0.000 0.527 64 R N -0.963 119.628 120.500 0.152 0.000 3.884 64 R HA -0.168 4.172 4.340 -0.000 0.000 0.464 64 R C 0.826 177.245 176.300 0.198 0.000 0.963 64 R CA 0.901 57.072 56.100 0.119 0.000 1.408 64 R CB -2.241 28.110 30.300 0.084 0.000 2.054 64 R HN 0.093 nan 8.270 nan 0.000 0.522 65 S N -0.111 115.748 115.700 0.265 0.000 2.633 65 S HA 0.647 5.117 4.470 -0.000 0.000 0.257 65 S C -0.162 174.677 174.600 0.397 0.000 1.265 65 S CA 0.058 58.462 58.200 0.342 0.000 0.980 65 S CB 0.507 63.866 63.200 0.265 0.000 1.017 65 S HN 0.293 nan 8.310 nan 0.000 0.577 66 F N -1.552 118.412 119.950 0.022 0.000 2.770 66 F HA 0.629 5.156 4.527 -0.000 0.000 0.313 66 F C -0.776 175.067 175.800 0.071 0.000 1.154 66 F CA -0.748 57.164 58.000 -0.147 0.000 0.923 66 F CB 0.951 39.839 39.000 -0.186 0.000 1.301 66 F HN 0.640 nan 8.300 nan 0.000 0.449 67 T N -0.217 114.405 114.554 0.115 0.000 2.896 67 T HA 0.888 5.238 4.350 -0.000 0.000 0.297 67 T C -1.361 173.537 174.700 0.330 0.000 1.108 67 T CA -0.710 61.499 62.100 0.183 0.000 1.004 67 T CB 2.333 71.285 68.868 0.141 0.000 1.159 67 T HN 1.362 nan 8.240 nan 0.000 0.499 68 F N -0.154 119.844 119.950 0.081 0.000 2.619 68 F HA 0.730 5.257 4.527 0.000 0.000 0.308 68 F C -1.012 174.858 175.800 0.116 0.000 1.097 68 F CA -1.848 56.206 58.000 0.090 0.000 0.953 68 F CB 1.168 40.285 39.000 0.195 0.000 1.287 68 F HN 0.586 nan 8.300 nan 0.000 0.446 69 V N -0.193 119.813 119.914 0.155 0.000 2.334 69 V HA 0.600 4.720 4.120 -0.000 0.000 0.281 69 V C -0.100 176.103 176.094 0.181 0.000 1.016 69 V CA -0.406 61.947 62.300 0.088 0.000 0.832 69 V CB 0.610 32.477 31.823 0.074 0.000 0.999 69 V HN 1.100 nan 8.190 nan 0.000 0.439 70 T N 5.389 120.053 114.554 0.184 0.000 2.727 70 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 70 T C 0.278 175.063 174.700 0.141 0.000 0.915 70 T CA -0.038 62.206 62.100 0.239 0.000 1.066 70 T CB -0.008 69.000 68.868 0.234 0.000 0.891 70 T HN 0.915 nan 8.240 nan 0.000 0.516 71 K N 2.583 123.067 120.400 0.141 0.000 2.772 71 K HA 0.467 4.787 4.320 -0.000 0.000 0.312 71 K C 0.441 177.092 176.600 0.086 0.000 0.981 71 K CA -0.806 55.538 56.287 0.096 0.000 1.289 71 K CB 0.131 32.685 32.500 0.090 0.000 1.516 71 K HN 0.512 nan 8.250 nan 0.000 0.674 72 T N 2.242 116.838 114.554 0.069 0.000 2.895 72 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 72 T C -2.613 172.124 174.700 0.061 0.000 1.014 72 T CA -2.574 59.561 62.100 0.058 0.000 1.037 72 T CB 1.078 69.972 68.868 0.043 0.000 1.006 72 T HN 0.197 nan 8.240 nan 0.000 0.468 73 P HA 0.183 nan 4.420 nan 0.000 0.267 73 P C -2.687 174.640 177.300 0.045 0.000 1.200 73 P CA -1.109 62.025 63.100 0.056 0.000 0.772 73 P CB -0.736 30.993 31.700 0.049 0.000 0.855 74 P HA -0.104 nan 4.420 nan 0.000 0.266 74 P C 0.884 178.201 177.300 0.028 0.000 1.186 74 P CA 0.576 63.697 63.100 0.034 0.000 0.767 74 P CB 0.106 31.825 31.700 0.031 0.000 0.820 75 A N 3.622 126.456 122.820 0.025 0.000 1.933 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 75 A C 2.131 179.726 177.584 0.018 0.000 1.175 75 A CA 2.082 54.132 52.037 0.021 0.000 0.628 75 A CB -1.594 17.418 19.000 0.019 0.000 0.814 75 A HN 0.558 nan 8.150 nan 0.000 0.444 76 A N -0.399 122.432 122.820 0.018 0.000 1.883 76 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 76 A C 2.243 179.836 177.584 0.016 0.000 1.186 76 A CA 1.979 54.025 52.037 0.016 0.000 0.624 76 A CB -1.053 17.956 19.000 0.015 0.000 0.822 76 A HN 0.430 nan 8.150 nan 0.000 0.444 77 V N 0.215 120.140 119.914 0.019 0.000 2.295 77 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 77 V C 2.568 178.673 176.094 0.018 0.000 1.049 77 V CA 1.975 64.287 62.300 0.020 0.000 1.024 77 V CB -0.892 30.946 31.823 0.025 0.000 0.648 77 V HN 0.569 nan 8.190 nan 0.000 0.447 78 L N -0.679 120.556 121.223 0.020 0.000 2.079 78 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 78 L C 2.407 179.286 176.870 0.014 0.000 1.081 78 L CA 1.486 56.336 54.840 0.017 0.000 0.752 78 L CB -0.562 41.508 42.059 0.018 0.000 0.896 78 L HN 0.321 nan 8.230 nan 0.000 0.433 79 L N -0.568 120.663 121.223 0.014 0.000 2.093 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 79 L C 2.611 179.487 176.870 0.010 0.000 1.085 79 L CA 1.193 56.040 54.840 0.011 0.000 0.755 79 L CB -0.453 41.613 42.059 0.011 0.000 0.904 79 L HN 0.219 nan 8.230 nan 0.000 0.435 80 K N 0.383 120.790 120.400 0.011 0.000 2.057 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 80 K C 2.124 178.730 176.600 0.010 0.000 1.049 80 K CA 1.346 57.639 56.287 0.010 0.000 0.931 80 K CB -0.049 32.458 32.500 0.011 0.000 0.714 80 K HN 0.310 nan 8.250 nan 0.000 0.440 81 K N 0.575 120.981 120.400 0.011 0.000 2.001 81 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 81 K C 2.334 178.939 176.600 0.008 0.000 1.048 81 K CA 1.227 57.520 56.287 0.010 0.000 0.932 81 K CB -0.238 32.269 32.500 0.011 0.000 0.715 81 K HN 0.089 nan 8.250 nan 0.000 0.437 82 A N 1.737 124.562 122.820 0.009 0.000 1.917 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 82 A C 2.368 179.956 177.584 0.007 0.000 1.182 82 A CA 2.106 54.147 52.037 0.008 0.000 0.633 82 A CB -0.765 18.240 19.000 0.008 0.000 0.819 82 A HN 0.373 nan 8.150 nan 0.000 0.448 83 A N -2.088 120.736 122.820 0.007 0.000 2.119 83 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 83 A C 1.988 179.575 177.584 0.006 0.000 1.152 83 A CA 1.369 53.410 52.037 0.006 0.000 0.708 83 A CB -0.966 18.038 19.000 0.006 0.000 0.805 83 A HN 2.002 nan 8.150 nan 0.000 0.460 84 G N -0.424 108.380 108.800 0.006 0.000 2.143 84 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 84 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 84 G C 0.274 175.178 174.900 0.006 0.000 0.991 84 G CA 0.512 45.615 45.100 0.006 0.000 0.689 84 G HN 1.298 nan 8.290 nan 0.000 0.522 85 I N -4.070 116.503 120.570 0.006 0.000 3.062 85 I HA 0.763 4.933 4.170 -0.000 0.000 0.318 85 I C 1.115 177.236 176.117 0.007 0.000 1.026 85 I CA -1.223 60.080 61.300 0.006 0.000 1.096 85 I CB 1.043 39.047 38.000 0.006 0.000 1.348 85 I HN -0.107 nan 8.210 nan 0.000 0.543 86 K N 0.475 120.878 120.400 0.006 0.000 2.329 86 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 86 K C 0.711 177.315 176.600 0.007 0.000 1.085 86 K CA 0.292 56.583 56.287 0.007 0.000 0.961 86 K CB 0.560 33.063 32.500 0.006 0.000 0.971 86 K HN 0.694 nan 8.250 nan 0.000 0.502 87 S N -0.896 114.807 115.700 0.006 0.000 2.740 87 S HA 0.571 5.041 4.470 -0.000 0.000 0.300 87 S C 0.200 174.803 174.600 0.006 0.000 1.147 87 S CA -0.624 57.580 58.200 0.006 0.000 0.871 87 S CB 1.275 64.478 63.200 0.005 0.000 1.173 87 S HN 0.241 nan 8.310 nan 0.000 0.510 88 G N 0.991 109.794 108.800 0.006 0.000 2.608 88 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 88 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 88 G C 0.752 175.655 174.900 0.005 0.000 1.572 88 G CA 0.540 45.643 45.100 0.006 0.000 1.064 88 G HN 1.269 nan 8.290 nan 0.000 0.556 89 S N -2.483 113.220 115.700 0.004 0.000 2.733 89 S HA 0.421 4.891 4.470 -0.000 0.000 0.247 89 S C 1.691 176.293 174.600 0.003 0.000 1.043 89 S CA 0.794 58.996 58.200 0.004 0.000 1.066 89 S CB 0.582 63.785 63.200 0.004 0.000 1.045 89 S HN 2.202 nan 8.310 nan 0.000 0.586 90 G N 2.375 111.177 108.800 0.003 0.000 4.236 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.222 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.222 90 G C 0.077 174.979 174.900 0.003 0.000 1.354 90 G CA 0.688 45.790 45.100 0.003 0.000 0.966 90 G HN 0.563 nan 8.290 nan 0.000 0.624 91 K N 2.404 122.805 120.400 0.003 0.000 2.602 91 K HA 0.543 4.863 4.320 -0.000 0.000 0.201 91 K C -2.511 174.090 176.600 0.003 0.000 1.070 91 K CA -1.863 54.425 56.287 0.002 0.000 1.026 91 K CB 1.562 34.063 32.500 0.002 0.000 1.534 91 K HN 0.289 nan 8.250 nan 0.000 0.560 92 P HA -0.068 nan 4.420 nan 0.000 0.267 92 P C -0.057 177.245 177.300 0.003 0.000 1.195 92 P CA 0.554 63.656 63.100 0.003 0.000 0.773 92 P CB 0.393 32.096 31.700 0.004 0.000 0.837 93 N N -1.036 117.666 118.700 0.003 0.000 2.631 93 N HA -0.323 4.417 4.740 -0.000 0.000 0.218 93 N C 1.240 176.752 175.510 0.003 0.000 0.972 93 N CA 1.742 54.794 53.050 0.003 0.000 1.918 93 N CB -1.135 37.353 38.487 0.003 0.000 0.895 93 N HN 0.469 nan 8.380 nan 0.000 0.540 94 K N 1.453 121.854 120.400 0.003 0.000 2.007 94 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 94 K C -0.175 176.426 176.600 0.002 0.000 1.047 94 K CA 1.630 57.919 56.287 0.002 0.000 0.937 94 K CB 0.145 32.647 32.500 0.002 0.000 0.718 94 K HN 0.211 nan 8.250 nan 0.000 0.438 95 D N 0.605 121.006 120.400 0.002 0.000 2.593 95 D HA 0.107 4.747 4.640 -0.000 0.000 0.251 95 D C -1.632 174.669 176.300 0.003 0.000 1.140 95 D CA -0.770 53.231 54.000 0.003 0.000 0.855 95 D CB 1.122 41.923 40.800 0.002 0.000 1.267 95 D HN 0.125 nan 8.370 nan 0.000 0.532 96 K N 1.966 122.367 120.400 0.003 0.000 2.234 96 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 96 K C 0.651 177.253 176.600 0.003 0.000 1.039 96 K CA -0.763 55.526 56.287 0.003 0.000 0.928 96 K CB 1.871 34.373 32.500 0.003 0.000 1.039 96 K HN 0.241 nan 8.250 nan 0.000 0.470 97 V N -0.464 119.453 119.914 0.004 0.000 3.565 97 V HA 0.344 4.464 4.120 -0.000 0.000 0.260 97 V C 0.655 176.752 176.094 0.004 0.000 1.231 97 V CA 0.645 62.947 62.300 0.004 0.000 1.100 97 V CB -0.131 31.694 31.823 0.004 0.000 0.807 97 V HN 0.891 nan 8.190 nan 0.000 0.454 98 G N 0.584 109.386 108.800 0.004 0.000 2.645 98 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 98 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 98 G C -1.710 173.193 174.900 0.004 0.000 1.415 98 G CA -0.546 44.556 45.100 0.004 0.000 0.785 98 G HN 0.403 nan 8.290 nan 0.000 0.483 99 K N -0.574 119.829 120.400 0.004 0.000 2.508 99 K HA 0.753 5.073 4.320 -0.000 0.000 0.260 99 K C -1.713 174.889 176.600 0.005 0.000 0.949 99 K CA -0.826 55.464 56.287 0.004 0.000 0.834 99 K CB 2.216 34.719 32.500 0.004 0.000 1.365 99 K HN 0.522 nan 8.250 nan 0.000 0.437 100 I N 1.491 122.064 120.570 0.005 0.000 2.569 100 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 100 I C 0.003 176.123 176.117 0.005 0.000 1.088 100 I CA -0.911 60.392 61.300 0.005 0.000 1.047 100 I CB 2.485 40.489 38.000 0.006 0.000 1.237 100 I HN 0.839 nan 8.210 nan 0.000 0.421 101 S N 5.452 121.155 115.700 0.005 0.000 2.572 101 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 101 S C 1.149 175.752 174.600 0.005 0.000 1.341 101 S CA -0.579 57.623 58.200 0.004 0.000 1.043 101 S CB 1.352 64.554 63.200 0.004 0.000 0.887 101 S HN 0.587 nan 8.310 nan 0.000 0.516 102 R N 1.494 121.997 120.500 0.005 0.000 2.159 102 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 102 R C 2.336 178.639 176.300 0.005 0.000 1.131 102 R CA 1.428 57.531 56.100 0.005 0.000 0.982 102 R CB -1.465 28.838 30.300 0.004 0.000 0.868 102 R HN 0.887 nan 8.270 nan 0.000 0.453 103 A N 0.848 123.670 122.820 0.005 0.000 1.897 103 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 103 A C 2.109 179.696 177.584 0.005 0.000 1.181 103 A CA 0.929 52.969 52.037 0.005 0.000 0.620 103 A CB -0.283 18.720 19.000 0.004 0.000 0.821 103 A HN 0.329 nan 8.150 nan 0.000 0.443 104 Q N -0.230 119.574 119.800 0.006 0.000 2.084 104 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 104 Q C 2.066 178.070 176.000 0.007 0.000 0.978 104 Q CA 1.474 57.280 55.803 0.006 0.000 0.844 104 Q CB -0.399 28.342 28.738 0.006 0.000 0.898 104 Q HN 0.669 nan 8.270 nan 0.000 0.426 105 L N 0.599 121.827 121.223 0.007 0.000 2.079 105 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 105 L C 2.445 179.320 176.870 0.008 0.000 1.081 105 L CA 1.372 56.217 54.840 0.008 0.000 0.752 105 L CB -0.512 41.551 42.059 0.007 0.000 0.896 105 L HN 0.328 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.607 119.800 0.007 0.000 2.119 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 106 Q C 2.068 178.073 176.000 0.008 0.000 0.972 106 Q CA 1.395 57.203 55.803 0.007 0.000 0.847 106 Q CB -0.070 28.672 28.738 0.006 0.000 0.903 106 Q HN 0.590 nan 8.270 nan 0.000 0.433 107 E N 0.594 120.798 120.200 0.008 0.000 2.072 107 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 107 E C 1.968 178.573 176.600 0.010 0.000 0.985 107 E CA 0.824 57.229 56.400 0.008 0.000 0.801 107 E CB -0.030 29.674 29.700 0.007 0.000 0.750 107 E HN 0.367 nan 8.360 nan 0.000 0.452 108 I N 1.175 121.752 120.570 0.010 0.000 2.394 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 108 I C 2.499 178.624 176.117 0.013 0.000 1.136 108 I CA 0.723 62.031 61.300 0.012 0.000 1.425 108 I CB -0.262 37.745 38.000 0.012 0.000 1.079 108 I HN 0.057 nan 8.210 nan 0.000 0.425 109 A N 0.218 123.045 122.820 0.012 0.000 2.015 109 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 109 A C 2.240 179.832 177.584 0.013 0.000 1.163 109 A CA 1.500 53.544 52.037 0.012 0.000 0.646 109 A CB -0.420 18.586 19.000 0.011 0.000 0.806 109 A HN 0.388 nan 8.150 nan 0.000 0.448 110 Q N -0.415 119.392 119.800 0.011 0.000 2.245 110 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 110 Q C 1.805 177.812 176.000 0.013 0.000 0.955 110 Q CA 2.194 58.004 55.803 0.011 0.000 0.870 110 Q CB -0.572 28.171 28.738 0.009 0.000 0.945 110 Q HN 0.532 nan 8.270 nan 0.000 0.461 111 T N 0.368 114.930 114.554 0.014 0.000 2.851 111 T HA 0.012 4.362 4.350 -0.000 0.000 0.262 111 T C 1.251 175.963 174.700 0.020 0.000 1.043 111 T CA 0.893 63.003 62.100 0.016 0.000 1.140 111 T CB 0.057 68.936 68.868 0.017 0.000 0.872 111 T HN 0.139 nan 8.240 nan 0.000 0.446 112 K N 1.535 121.947 120.400 0.021 0.000 2.418 112 K HA 0.329 4.649 4.320 -0.000 0.000 0.195 112 K C 2.443 179.056 176.600 0.023 0.000 1.035 112 K CA 0.525 56.826 56.287 0.024 0.000 1.003 112 K CB -0.523 31.991 32.500 0.023 0.000 0.793 112 K HN 0.310 nan 8.250 nan 0.000 0.494 113 A N 2.066 124.897 122.820 0.019 0.000 1.954 113 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 113 A C 2.424 180.020 177.584 0.020 0.000 1.199 113 A CA 2.469 54.517 52.037 0.017 0.000 0.657 113 A CB -0.693 18.315 19.000 0.014 0.000 0.823 113 A HN 0.328 nan 8.150 nan 0.000 0.463 114 A N -0.816 122.017 122.820 0.022 0.000 1.940 114 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 114 A C 1.675 179.277 177.584 0.029 0.000 1.176 114 A CA 1.851 53.903 52.037 0.025 0.000 0.631 114 A CB -0.388 18.628 19.000 0.026 0.000 0.814 114 A HN 0.547 nan 8.150 nan 0.000 0.446 115 D N -1.165 119.254 120.400 0.032 0.000 2.360 115 D HA 0.173 4.813 4.640 -0.000 0.000 0.210 115 D C 0.378 176.696 176.300 0.031 0.000 1.047 115 D CA 0.203 54.225 54.000 0.036 0.000 0.854 115 D CB 0.124 40.950 40.800 0.042 0.000 0.936 115 D HN 0.458 nan 8.370 nan 0.000 0.514 116 M N -0.081 119.534 119.600 0.025 0.000 2.314 116 M HA 0.113 4.593 4.480 -0.000 0.000 0.342 116 M C 1.421 177.732 176.300 0.019 0.000 1.171 116 M CA -0.089 55.224 55.300 0.021 0.000 1.098 116 M CB 1.962 34.573 32.600 0.019 0.000 1.559 116 M HN -0.341 nan 8.290 nan 0.000 0.459 117 T N 1.071 115.635 114.554 0.017 0.000 3.100 117 T HA 0.120 4.470 4.350 -0.000 0.000 0.253 117 T C 0.851 175.558 174.700 0.012 0.000 1.118 117 T CA 0.161 62.270 62.100 0.014 0.000 1.058 117 T CB -0.304 68.572 68.868 0.013 0.000 0.953 117 T HN 0.881 nan 8.240 nan 0.000 0.515 118 G N 0.597 109.404 108.800 0.012 0.000 2.138 118 G HA2 0.320 4.280 3.960 -0.000 0.000 0.244 118 G HA3 0.320 4.280 3.960 -0.000 0.000 0.244 118 G C 1.148 176.053 174.900 0.009 0.000 1.166 118 G CA 0.174 45.280 45.100 0.010 0.000 0.902 118 G HN 0.441 nan 8.290 nan 0.000 0.460 119 A N 2.635 125.460 122.820 0.008 0.000 1.897 119 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 119 A C 1.237 178.825 177.584 0.007 0.000 1.181 119 A CA 1.752 53.794 52.037 0.007 0.000 0.620 119 A CB -0.189 18.815 19.000 0.006 0.000 0.821 119 A HN 0.795 nan 8.150 nan 0.000 0.443 120 D N -2.224 118.180 120.400 0.007 0.000 2.450 120 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 120 D C 1.107 177.411 176.300 0.007 0.000 1.020 120 D CA -0.324 53.680 54.000 0.006 0.000 1.010 120 D CB 0.463 41.266 40.800 0.005 0.000 1.342 120 D HN 0.072 nan 8.370 nan 0.000 0.530 121 I N -1.572 119.002 120.570 0.007 0.000 2.335 121 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 121 I C 1.149 177.270 176.117 0.007 0.000 1.129 121 I CA 1.411 62.715 61.300 0.007 0.000 1.402 121 I CB -1.400 36.604 38.000 0.006 0.000 1.069 121 I HN 0.325 nan 8.210 nan 0.000 0.424 122 E N 2.266 122.470 120.200 0.006 0.000 2.058 122 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 122 E C 2.474 179.078 176.600 0.006 0.000 0.997 122 E CA 2.111 58.514 56.400 0.006 0.000 0.801 122 E CB -0.588 29.115 29.700 0.005 0.000 0.746 122 E HN 0.655 nan 8.360 nan 0.000 0.450 123 A N 0.648 123.472 122.820 0.007 0.000 1.865 123 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 123 A C 2.250 179.839 177.584 0.008 0.000 1.191 123 A CA 2.017 54.058 52.037 0.007 0.000 0.623 123 A CB -0.622 18.383 19.000 0.007 0.000 0.826 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 M N -0.811 118.794 119.600 0.009 0.000 2.108 124 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 124 M C 2.255 178.561 176.300 0.010 0.000 1.066 124 M CA 2.031 57.337 55.300 0.010 0.000 1.107 124 M CB -0.863 31.744 32.600 0.011 0.000 1.356 124 M HN 0.456 nan 8.290 nan 0.000 0.406 125 T N -0.204 114.356 114.554 0.009 0.000 2.708 125 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 125 T C 1.860 176.564 174.700 0.008 0.000 1.037 125 T CA 1.304 63.408 62.100 0.008 0.000 1.146 125 T CB -0.308 68.564 68.868 0.007 0.000 0.865 125 T HN 0.371 nan 8.240 nan 0.000 0.435 126 R N 0.701 121.206 120.500 0.008 0.000 2.092 126 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 126 R C 2.654 178.958 176.300 0.008 0.000 1.119 126 R CA 1.265 57.369 56.100 0.007 0.000 0.970 126 R CB -0.268 30.036 30.300 0.006 0.000 0.864 126 R HN 0.257 nan 8.270 nan 0.000 0.440 127 S N 0.789 116.494 115.700 0.009 0.000 2.387 127 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 127 S C 1.808 176.415 174.600 0.010 0.000 1.035 127 S CA 1.358 59.564 58.200 0.010 0.000 1.014 127 S CB -0.143 63.064 63.200 0.011 0.000 0.836 127 S HN 0.341 nan 8.310 nan 0.000 0.466 128 I N 1.067 121.643 120.570 0.011 0.000 2.584 128 I HA -0.070 4.100 4.170 -0.000 0.000 0.255 128 I C 2.327 178.450 176.117 0.010 0.000 1.145 128 I CA 0.795 62.102 61.300 0.011 0.000 1.462 128 I CB -0.357 37.650 38.000 0.012 0.000 1.102 128 I HN 0.287 nan 8.210 nan 0.000 0.433 129 E N 1.160 121.365 120.200 0.009 0.000 2.118 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 129 E C 2.276 178.880 176.600 0.007 0.000 0.992 129 E CA 1.271 57.675 56.400 0.007 0.000 0.804 129 E CB -0.283 29.421 29.700 0.007 0.000 0.741 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 G N 0.981 109.785 108.800 0.008 0.000 2.443 130 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 130 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 130 G C 1.750 176.654 174.900 0.008 0.000 1.131 130 G CA 1.351 46.456 45.100 0.007 0.000 0.775 130 G HN 0.389 nan 8.290 nan 0.000 0.547 131 T N -1.444 113.115 114.554 0.009 0.000 2.942 131 T HA 0.313 4.663 4.350 -0.000 0.000 0.265 131 T C 2.552 177.257 174.700 0.009 0.000 1.062 131 T CA 1.481 63.587 62.100 0.009 0.000 1.139 131 T CB -0.189 68.686 68.868 0.011 0.000 0.883 131 T HN 0.235 nan 8.240 nan 0.000 0.468 132 A N 2.248 125.073 122.820 0.008 0.000 1.873 132 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 132 A C 2.581 180.169 177.584 0.007 0.000 1.186 132 A CA 1.142 53.184 52.037 0.008 0.000 0.616 132 A CB -0.623 18.381 19.000 0.007 0.000 0.823 132 A HN 0.540 nan 8.150 nan 0.000 0.442 133 R N 0.021 120.524 120.500 0.006 0.000 2.193 133 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 133 R C 1.901 178.205 176.300 0.005 0.000 1.110 133 R CA 1.361 57.464 56.100 0.005 0.000 0.988 133 R CB -0.267 30.036 30.300 0.005 0.000 0.871 133 R HN 0.462 nan 8.270 nan 0.000 0.458 134 S N 0.314 116.017 115.700 0.006 0.000 2.528 134 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 134 S C 1.526 176.130 174.600 0.006 0.000 0.985 134 S CA 0.591 58.795 58.200 0.006 0.000 0.914 134 S CB 0.253 63.457 63.200 0.006 0.000 0.776 134 S HN 0.252 nan 8.310 nan 0.000 0.526 135 M N 0.174 119.778 119.600 0.006 0.000 2.371 135 M HA 0.247 4.727 4.480 -0.000 0.000 0.246 135 M C 1.263 177.566 176.300 0.006 0.000 1.103 135 M CA 0.216 55.520 55.300 0.006 0.000 1.010 135 M CB 0.531 33.136 32.600 0.007 0.000 1.457 135 M HN 0.366 nan 8.290 nan 0.000 0.486 136 G N 2.040 110.843 108.800 0.005 0.000 2.147 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 136 G C -0.206 174.697 174.900 0.005 0.000 1.005 136 G CA -0.236 44.867 45.100 0.005 0.000 0.713 136 G HN 0.412 nan 8.290 nan 0.000 0.515 137 L N 0.958 122.184 121.223 0.005 0.000 2.262 137 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 137 L C 0.863 177.736 176.870 0.005 0.000 1.035 137 L CA -1.129 53.714 54.840 0.005 0.000 0.820 137 L CB 1.505 43.567 42.059 0.006 0.000 1.204 137 L HN -0.041 nan 8.230 nan 0.000 0.424 138 V N 4.061 123.978 119.914 0.005 0.000 3.003 138 V HA 0.237 4.357 4.120 -0.000 0.000 0.305 138 V C 0.274 176.371 176.094 0.004 0.000 1.078 138 V CA -0.445 61.858 62.300 0.004 0.000 1.083 138 V CB 1.969 33.794 31.823 0.004 0.000 1.039 138 V HN 0.424 nan 8.190 nan 0.000 0.481 139 V N 3.418 123.334 119.914 0.004 0.000 2.443 139 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 139 V C -0.341 175.755 176.094 0.004 0.000 1.021 139 V CA -0.680 61.623 62.300 0.004 0.000 0.848 139 V CB 1.718 33.544 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.685 122.887 120.200 0.004 0.000 2.134 140 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 140 E C -0.674 175.928 176.600 0.003 0.000 0.959 140 E CA -0.599 55.803 56.400 0.003 0.000 0.783 140 E CB 2.249 31.951 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683