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 2xna_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDLHDKSELT DLALANAYGQ YNHPFIKENI KSDEISGEKD LIFRNQGDSG DATA SEQUENCE NDLRVKFATA DLAQKFKNKN VDIYGASFYY KcEKISENIS EcLYGGTTLN DATA SEQUENCE SEKLAQERVI GANVWVDGIQ KETELIRTNK KNVTLQELDI KIRKILSDKY DATA SEQUENCE KIYYKDSEIS KGLIEFDMKT PRDYSFDIYD LKGENDYEID KIYEDNKTLK DATA SEQUENCE SDDISHIDVN LYTKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.059 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 D N 1.781 122.146 120.400 -0.058 0.000 2.347 2 D HA 0.391 5.030 4.640 -0.002 0.000 0.235 2 D C 0.056 176.318 176.300 -0.064 0.000 1.149 2 D CA -0.157 53.795 54.000 -0.079 0.000 0.850 2 D CB 0.704 41.446 40.800 -0.098 0.000 1.061 2 D HN 0.237 nan 8.370 nan 0.000 0.487 3 L N 2.130 123.329 121.223 -0.039 0.000 2.399 3 L HA 0.250 4.589 4.340 -0.002 0.000 0.266 3 L C 0.709 177.597 176.870 0.030 0.000 1.114 3 L CA -0.781 54.087 54.840 0.046 0.000 0.804 3 L CB 0.554 42.672 42.059 0.099 0.000 1.146 3 L HN 0.302 nan 8.230 nan 0.000 0.451 4 H N -0.103 119.030 119.070 0.104 0.000 2.790 4 H HA 0.068 4.623 4.556 -0.002 0.000 0.358 4 H C -0.753 174.665 175.328 0.151 0.000 1.103 4 H CA 0.338 56.459 56.048 0.121 0.000 1.426 4 H CB 0.546 30.396 29.762 0.148 0.000 1.424 4 H HN 0.490 nan 8.280 nan 0.000 0.599 5 D N 0.534 121.038 120.400 0.173 0.000 2.163 5 D HA 0.118 4.757 4.640 -0.002 0.000 0.248 5 D C 1.047 177.306 176.300 -0.069 0.000 1.035 5 D CA -0.669 53.357 54.000 0.043 0.000 0.872 5 D CB 1.054 41.847 40.800 -0.012 0.000 1.183 5 D HN 0.483 nan 8.370 nan 0.000 0.445 6 K N 1.304 121.443 120.400 -0.435 0.000 2.113 6 K HA -0.204 4.114 4.320 -0.002 0.000 0.208 6 K C 1.657 178.135 176.600 -0.203 0.000 1.047 6 K CA 1.770 57.683 56.287 -0.624 0.000 0.928 6 K CB -0.044 31.890 32.500 -0.944 0.000 0.716 6 K HN 0.502 nan 8.250 nan 0.000 0.446 7 S N 0.198 115.813 115.700 -0.141 0.000 2.442 7 S HA -0.141 4.327 4.470 -0.002 0.000 0.236 7 S C 1.379 175.966 174.600 -0.022 0.000 1.007 7 S CA 1.205 59.364 58.200 -0.069 0.000 0.965 7 S CB -0.214 62.952 63.200 -0.058 0.000 0.773 7 S HN 0.418 nan 8.310 nan 0.000 0.504 8 E N 0.723 120.926 120.200 0.005 0.000 2.347 8 E HA 0.132 4.481 4.350 -0.002 0.000 0.196 8 E C -0.048 176.582 176.600 0.051 0.000 1.008 8 E CA 0.280 56.706 56.400 0.045 0.000 0.852 8 E CB -0.196 29.565 29.700 0.102 0.000 0.783 8 E HN 0.599 nan 8.360 nan 0.000 0.505 9 L N 1.597 122.848 121.223 0.047 0.000 2.307 9 L HA 0.217 4.555 4.340 -0.002 0.000 0.282 9 L C 0.732 177.629 176.870 0.044 0.000 1.051 9 L CA -0.934 53.943 54.840 0.061 0.000 0.804 9 L CB 1.054 43.176 42.059 0.105 0.000 1.197 9 L HN -0.028 nan 8.230 nan 0.000 0.431 10 T N -2.732 111.846 114.554 0.040 0.000 2.900 10 T HA 0.027 4.376 4.350 -0.002 0.000 0.307 10 T C 0.725 175.451 174.700 0.043 0.000 1.065 10 T CA -0.657 61.464 62.100 0.034 0.000 1.105 10 T CB 0.924 69.810 68.868 0.029 0.000 0.979 10 T HN 0.529 nan 8.240 nan 0.000 0.544 11 D N 0.396 120.819 120.400 0.038 0.000 2.133 11 D HA -0.100 4.538 4.640 -0.002 0.000 0.195 11 D C 1.848 178.181 176.300 0.055 0.000 0.997 11 D CA 0.824 54.852 54.000 0.048 0.000 0.840 11 D CB -0.344 40.478 40.800 0.037 0.000 0.947 11 D HN 0.440 nan 8.370 nan 0.000 0.452 12 L N 0.825 122.073 121.223 0.042 0.000 1.994 12 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 12 L C 2.154 179.051 176.870 0.045 0.000 1.071 12 L CA 1.941 56.806 54.840 0.041 0.000 0.745 12 L CB -0.962 41.115 42.059 0.029 0.000 0.892 12 L HN 0.009 nan 8.230 nan 0.000 0.431 13 A N -0.873 121.970 122.820 0.039 0.000 1.908 13 A HA -0.234 4.084 4.320 -0.002 0.000 0.218 13 A C 2.264 179.870 177.584 0.037 0.000 1.181 13 A CA 2.113 54.166 52.037 0.027 0.000 0.627 13 A CB -1.013 18.004 19.000 0.029 0.000 0.818 13 A HN 0.456 nan 8.150 nan 0.000 0.445 14 L N -0.478 120.794 121.223 0.082 0.000 2.017 14 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 14 L C 2.859 179.818 176.870 0.148 0.000 1.073 14 L CA 2.089 57.012 54.840 0.139 0.000 0.745 14 L CB -0.753 41.414 42.059 0.180 0.000 0.894 14 L HN 0.370 nan 8.230 nan 0.000 0.432 15 A N -0.765 122.134 122.820 0.131 0.000 1.902 15 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 15 A C 2.103 179.784 177.584 0.161 0.000 1.181 15 A CA 1.847 53.974 52.037 0.151 0.000 0.623 15 A CB -0.731 18.328 19.000 0.098 0.000 0.818 15 A HN 0.555 nan 8.150 nan 0.000 0.443 16 N N 0.465 119.218 118.700 0.089 0.000 2.120 16 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 16 N C 1.893 177.399 175.510 -0.006 0.000 1.024 16 N CA 1.640 54.724 53.050 0.056 0.000 0.852 16 N CB -0.585 37.916 38.487 0.024 0.000 1.003 16 N HN 0.470 nan 8.380 nan 0.000 0.424 17 A N 0.136 122.898 122.820 -0.096 0.000 1.902 17 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 17 A C 2.170 179.642 177.584 -0.187 0.000 1.181 17 A CA 1.140 52.994 52.037 -0.304 0.000 0.623 17 A CB -1.084 17.430 19.000 -0.809 0.000 0.818 17 A HN 0.418 nan 8.150 nan 0.000 0.443 18 Y N 0.759 121.003 120.300 -0.094 0.000 2.081 18 Y HA -0.205 4.343 4.550 -0.003 0.000 0.280 18 Y C 2.516 178.499 175.900 0.138 0.000 1.163 18 Y CA 1.965 60.165 58.100 0.167 0.000 1.135 18 Y CB -0.769 37.822 38.460 0.218 0.000 0.970 18 Y HN 0.251 nan 8.280 nan 0.000 0.498 19 G N -0.388 108.607 108.800 0.325 0.000 2.440 19 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 19 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 19 G C 1.450 176.421 174.900 0.119 0.000 1.154 19 G CA 1.011 46.294 45.100 0.305 0.000 0.767 19 G HN 0.371 nan 8.290 nan 0.000 0.552 20 Q N -0.174 119.597 119.800 -0.049 0.000 2.050 20 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 20 Q C 2.253 178.041 176.000 -0.353 0.000 0.980 20 Q CA 1.147 56.806 55.803 -0.240 0.000 0.840 20 Q CB -0.448 28.023 28.738 -0.446 0.000 0.898 20 Q HN 0.686 nan 8.270 nan 0.000 0.424 21 Y N 0.357 120.624 120.300 -0.055 0.000 2.544 21 Y HA 0.067 4.615 4.550 -0.003 0.000 0.286 21 Y C 1.778 177.574 175.900 -0.173 0.000 1.141 21 Y CA 0.358 58.422 58.100 -0.061 0.000 1.299 21 Y CB 0.078 38.555 38.460 0.029 0.000 1.030 21 Y HN 0.187 nan 8.280 nan 0.000 0.543 22 N N -1.144 117.402 118.700 -0.257 0.000 2.356 22 N HA -0.032 4.706 4.740 -0.002 0.000 0.178 22 N C -0.210 174.895 175.510 -0.676 0.000 1.075 22 N CA 0.586 53.312 53.050 -0.538 0.000 0.889 22 N CB 0.287 38.253 38.487 -0.869 0.000 0.999 22 N HN 0.389 nan 8.380 nan 0.000 0.464 23 H N 0.558 119.611 119.070 -0.028 0.000 2.535 23 H HA 0.281 4.835 4.556 -0.003 0.000 0.232 23 H C -2.281 173.025 175.328 -0.037 0.000 1.405 23 H CA -1.307 54.733 56.048 -0.015 0.000 1.224 23 H CB 0.796 30.575 29.762 0.029 0.000 1.763 23 H HN 0.173 nan 8.280 nan 0.000 0.529 24 P HA 0.031 nan 4.420 nan 0.000 0.274 24 P C -0.128 177.116 177.300 -0.093 0.000 1.246 24 P CA -0.396 62.663 63.100 -0.069 0.000 0.795 24 P CB 1.157 32.776 31.700 -0.134 0.000 1.006 25 F N 2.043 121.849 119.950 -0.240 0.000 2.411 25 F HA 0.456 4.982 4.527 -0.002 0.000 0.355 25 F C -0.293 175.283 175.800 -0.375 0.000 1.117 25 F CA -0.494 57.349 58.000 -0.262 0.000 1.139 25 F CB 0.098 38.957 39.000 -0.235 0.000 1.120 25 F HN 0.073 nan 8.300 nan 0.000 0.493 26 I N 6.846 126.823 120.570 -0.989 0.000 2.418 26 I HA 0.425 4.594 4.170 -0.002 0.000 0.287 26 I C -0.805 174.781 176.117 -0.886 0.000 1.008 26 I CA -0.766 60.020 61.300 -0.857 0.000 1.104 26 I CB 1.805 39.365 38.000 -0.733 0.000 1.264 26 I HN 0.550 nan 8.210 nan 0.000 0.438 27 K N 5.411 125.432 120.400 -0.631 0.000 2.557 27 K HA 0.410 4.729 4.320 -0.002 0.000 0.257 27 K C -1.444 175.037 176.600 -0.198 0.000 0.933 27 K CA -0.587 55.446 56.287 -0.423 0.000 0.820 27 K CB 2.357 34.576 32.500 -0.467 0.000 1.330 27 K HN 0.556 nan 8.250 nan 0.000 0.432 28 E N 1.730 121.854 120.200 -0.126 0.000 2.202 28 E HA 0.205 4.554 4.350 -0.002 0.000 0.272 28 E C -0.728 175.856 176.600 -0.026 0.000 0.951 28 E CA -0.843 55.522 56.400 -0.058 0.000 0.813 28 E CB 1.157 30.834 29.700 -0.039 0.000 1.151 28 E HN 0.657 nan 8.360 nan 0.000 0.398 29 N N 1.588 120.291 118.700 0.005 0.000 2.726 29 N HA -0.160 4.579 4.740 -0.002 0.000 0.253 29 N C -1.393 174.151 175.510 0.057 0.000 1.059 29 N CA 0.685 53.755 53.050 0.035 0.000 0.701 29 N CB -1.406 37.097 38.487 0.026 0.000 0.899 29 N HN 0.575 nan 8.380 nan 0.000 0.548 30 I N -3.122 117.498 120.570 0.083 0.000 3.108 30 I HA 0.721 4.889 4.170 -0.002 0.000 0.312 30 I C -0.289 176.011 176.117 0.305 0.000 1.095 30 I CA -1.013 60.384 61.300 0.162 0.000 1.000 30 I CB 2.296 40.367 38.000 0.119 0.000 1.229 30 I HN 0.113 nan 8.210 nan 0.000 0.454 31 K N 1.696 122.338 120.400 0.403 0.000 2.525 31 K HA 0.534 4.853 4.320 -0.002 0.000 0.254 31 K C -1.723 174.916 176.600 0.064 0.000 0.934 31 K CA -0.418 56.050 56.287 0.303 0.000 0.802 31 K CB 2.212 34.800 32.500 0.146 0.000 1.295 31 K HN 0.829 nan 8.250 nan 0.000 0.433 32 S N 1.539 117.094 115.700 -0.241 0.000 2.532 32 S HA 0.442 4.910 4.470 -0.002 0.000 0.299 32 S C -0.398 174.053 174.600 -0.249 0.000 1.105 32 S CA 0.132 57.989 58.200 -0.572 0.000 1.018 32 S CB 1.309 63.690 63.200 -1.366 0.000 1.021 32 S HN 0.685 nan 8.310 nan 0.000 0.483 33 D N 2.494 122.787 120.400 -0.180 0.000 2.501 33 D HA 0.349 4.988 4.640 -0.002 0.000 0.226 33 D C 0.113 176.355 176.300 -0.096 0.000 1.198 33 D CA -0.334 53.607 54.000 -0.099 0.000 0.830 33 D CB 0.153 40.917 40.800 -0.060 0.000 1.014 33 D HN 0.623 nan 8.370 nan 0.000 0.496 34 E N 0.694 120.811 120.200 -0.138 0.000 2.246 34 E HA 0.450 4.799 4.350 -0.002 0.000 0.266 34 E C -1.264 175.285 176.600 -0.084 0.000 0.880 34 E CA -0.553 55.787 56.400 -0.101 0.000 0.762 34 E CB 1.446 31.084 29.700 -0.103 0.000 1.180 34 E HN 0.078 nan 8.360 nan 0.000 0.416 35 I N 2.982 123.528 120.570 -0.040 0.000 2.377 35 I HA 0.204 4.373 4.170 -0.002 0.000 0.293 35 I C 0.076 176.191 176.117 -0.004 0.000 0.987 35 I CA -0.493 60.804 61.300 -0.006 0.000 1.185 35 I CB 1.419 39.425 38.000 0.011 0.000 1.341 35 I HN 0.380 nan 8.210 nan 0.000 0.455 36 S N 4.138 119.843 115.700 0.008 0.000 2.437 36 S HA 0.582 5.050 4.470 -0.002 0.000 0.305 36 S C 0.697 175.310 174.600 0.023 0.000 1.109 36 S CA 0.146 58.349 58.200 0.004 0.000 1.099 36 S CB 1.081 64.275 63.200 -0.010 0.000 1.004 36 S HN 1.079 nan 8.310 nan 0.000 0.475 37 G N 4.098 112.909 108.800 0.018 0.000 2.356 37 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.296 37 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.296 37 G C 0.519 175.445 174.900 0.044 0.000 1.022 37 G CA 0.793 45.908 45.100 0.026 0.000 0.961 37 G HN 0.960 nan 8.290 nan 0.000 0.510 38 E N -2.010 118.215 120.200 0.043 0.000 5.052 38 E HA -0.274 4.075 4.350 -0.002 0.000 0.167 38 E C 1.545 178.196 176.600 0.086 0.000 1.146 38 E CA 2.250 58.681 56.400 0.052 0.000 2.262 38 E CB -1.213 28.515 29.700 0.046 0.000 1.785 38 E HN 0.762 nan 8.360 nan 0.000 0.455 39 K N 0.736 121.205 120.400 0.115 0.000 2.402 39 K HA 0.145 4.464 4.320 -0.002 0.000 0.204 39 K C -0.424 176.334 176.600 0.264 0.000 1.056 39 K CA -0.004 56.398 56.287 0.190 0.000 1.069 39 K CB 0.821 33.427 32.500 0.177 0.000 0.888 39 K HN 0.015 nan 8.250 nan 0.000 0.546 40 D N 0.693 121.202 120.400 0.181 0.000 2.342 40 D HA 0.276 4.915 4.640 -0.002 0.000 0.243 40 D C -1.005 175.393 176.300 0.163 0.000 1.019 40 D CA -0.576 53.517 54.000 0.154 0.000 0.864 40 D CB 1.882 42.706 40.800 0.040 0.000 1.315 40 D HN -0.202 nan 8.370 nan 0.000 0.468 41 L N 1.957 123.301 121.223 0.203 0.000 2.309 41 L HA 0.432 4.770 4.340 -0.002 0.000 0.282 41 L C -0.691 176.185 176.870 0.011 0.000 1.036 41 L CA -0.677 54.228 54.840 0.109 0.000 0.806 41 L CB 1.210 43.430 42.059 0.268 0.000 1.220 41 L HN 0.272 nan 8.230 nan 0.000 0.429 42 I N 4.327 124.797 120.570 -0.166 0.000 2.378 42 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 42 I C -0.718 175.231 176.117 -0.279 0.000 0.992 42 I CA -0.304 60.927 61.300 -0.115 0.000 1.154 42 I CB 0.857 38.805 38.000 -0.088 0.000 1.315 42 I HN 0.373 nan 8.210 nan 0.000 0.448 43 F N 5.085 125.000 119.950 -0.057 0.000 2.359 43 F HA 0.459 4.985 4.527 -0.002 0.000 0.369 43 F C 0.849 176.619 175.800 -0.050 0.000 1.084 43 F CA -0.823 57.154 58.000 -0.039 0.000 1.096 43 F CB 0.807 39.786 39.000 -0.035 0.000 1.335 43 F HN 0.276 nan 8.300 nan 0.000 0.457 44 R N 3.222 123.768 120.500 0.076 0.000 2.489 44 R HA 0.089 4.428 4.340 -0.002 0.000 0.287 44 R C 0.610 176.943 176.300 0.054 0.000 1.053 44 R CA 0.101 56.224 56.100 0.039 0.000 1.036 44 R CB 0.080 30.385 30.300 0.009 0.000 0.966 44 R HN 0.672 nan 8.270 nan 0.000 0.432 45 N N 1.780 120.500 118.700 0.033 0.000 2.708 45 N HA -0.229 4.509 4.740 -0.002 0.000 0.251 45 N C 0.066 175.609 175.510 0.055 0.000 1.123 45 N CA 0.720 53.790 53.050 0.034 0.000 0.739 45 N CB -0.507 37.996 38.487 0.028 0.000 1.113 45 N HN 0.686 nan 8.380 nan 0.000 0.561 46 Q N -0.124 119.717 119.800 0.069 0.000 2.391 46 Q HA 0.150 4.489 4.340 -0.002 0.000 0.211 46 Q C 1.607 177.675 176.000 0.114 0.000 0.908 46 Q CA 0.808 56.672 55.803 0.101 0.000 0.920 46 Q CB 0.168 28.994 28.738 0.146 0.000 1.056 46 Q HN 0.473 nan 8.270 nan 0.000 0.523 47 G N 1.221 110.008 108.800 -0.021 0.000 2.647 47 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.271 47 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.271 47 G C -0.113 174.873 174.900 0.145 0.000 1.300 47 G CA -0.453 44.583 45.100 -0.108 0.000 0.997 47 G HN 0.051 nan 8.290 nan 0.000 0.533 48 D N -0.497 120.017 120.400 0.191 0.000 2.506 48 D HA 0.083 4.721 4.640 -0.002 0.000 0.234 48 D C 0.969 177.333 176.300 0.107 0.000 1.143 48 D CA 1.100 55.212 54.000 0.186 0.000 0.871 48 D CB 0.719 41.637 40.800 0.198 0.000 1.190 48 D HN 0.344 nan 8.370 nan 0.000 0.459 49 S N 0.974 116.718 115.700 0.075 0.000 3.473 49 S HA -0.206 4.262 4.470 -0.002 0.000 0.339 49 S C 1.212 175.832 174.600 0.033 0.000 1.148 49 S CA 1.017 59.241 58.200 0.041 0.000 0.969 49 S CB -1.374 61.841 63.200 0.024 0.000 0.936 49 S HN 0.990 nan 8.310 nan 0.000 0.530 50 G N 0.082 108.909 108.800 0.044 0.000 2.143 50 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.248 50 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.248 50 G C -0.107 174.807 174.900 0.022 0.000 0.991 50 G CA 0.171 45.290 45.100 0.033 0.000 0.689 50 G HN 0.650 nan 8.290 nan 0.000 0.522 51 N N 1.200 119.915 118.700 0.024 0.000 2.340 51 N HA 0.296 5.035 4.740 -0.002 0.000 0.236 51 N C 0.011 175.510 175.510 -0.018 0.000 1.296 51 N CA -0.037 53.019 53.050 0.011 0.000 0.896 51 N CB 0.388 38.903 38.487 0.046 0.000 1.127 51 N HN 0.211 nan 8.380 nan 0.000 0.442 52 D N 0.626 121.009 120.400 -0.028 0.000 2.389 52 D HA 0.139 4.777 4.640 -0.002 0.000 0.247 52 D C -0.118 176.116 176.300 -0.111 0.000 1.128 52 D CA -0.162 53.812 54.000 -0.044 0.000 0.884 52 D CB 0.703 41.480 40.800 -0.039 0.000 1.194 52 D HN 0.240 nan 8.370 nan 0.000 0.441 53 L N 2.665 123.819 121.223 -0.115 0.000 2.287 53 L HA 0.313 4.651 4.340 -0.002 0.000 0.287 53 L C -0.222 176.579 176.870 -0.114 0.000 1.022 53 L CA -0.468 54.230 54.840 -0.237 0.000 0.814 53 L CB 0.887 42.707 42.059 -0.398 0.000 1.217 53 L HN 0.228 nan 8.230 nan 0.000 0.420 54 R N 4.788 125.156 120.500 -0.219 0.000 2.229 54 R HA 0.556 4.894 4.340 -0.002 0.000 0.332 54 R C -1.633 174.520 176.300 -0.246 0.000 0.989 54 R CA -0.588 55.410 56.100 -0.170 0.000 0.842 54 R CB 1.093 31.271 30.300 -0.203 0.000 1.119 54 R HN 0.554 nan 8.270 nan 0.000 0.456 55 V N 6.104 125.939 119.914 -0.133 0.000 2.348 55 V HA 0.239 4.357 4.120 -0.002 0.000 0.270 55 V C -0.038 175.824 176.094 -0.386 0.000 1.037 55 V CA -0.543 61.587 62.300 -0.284 0.000 0.872 55 V CB 1.174 32.884 31.823 -0.188 0.000 1.002 55 V HN 0.703 nan 8.190 nan 0.000 0.464 56 K N 4.918 125.058 120.400 -0.433 0.000 2.172 56 K HA 0.668 4.987 4.320 -0.002 0.000 0.276 56 K C -1.173 175.240 176.600 -0.312 0.000 1.013 56 K CA -0.257 55.880 56.287 -0.250 0.000 0.913 56 K CB 1.367 33.778 32.500 -0.149 0.000 1.055 56 K HN 0.388 nan 8.250 nan 0.000 0.461 57 F N -0.413 119.645 119.950 0.179 0.000 2.598 57 F HA 0.337 4.862 4.527 -0.002 0.000 0.327 57 F C 1.132 177.034 175.800 0.170 0.000 1.057 57 F CA -0.890 57.222 58.000 0.186 0.000 0.957 57 F CB 1.457 40.558 39.000 0.168 0.000 1.278 57 F HN 0.602 nan 8.300 nan 0.000 0.484 58 A N -0.049 122.987 122.820 0.360 0.000 2.015 58 A HA 0.141 4.460 4.320 -0.002 0.000 0.219 58 A C 0.750 178.442 177.584 0.180 0.000 1.163 58 A CA 1.741 53.909 52.037 0.219 0.000 0.646 58 A CB -0.779 18.319 19.000 0.164 0.000 0.806 58 A HN 0.745 nan 8.150 nan 0.000 0.448 59 T N -6.499 108.173 114.554 0.196 0.000 2.883 59 T HA 0.634 4.983 4.350 -0.002 0.000 0.301 59 T C 0.826 175.589 174.700 0.105 0.000 1.158 59 T CA -0.021 62.152 62.100 0.122 0.000 1.007 59 T CB 1.375 70.290 68.868 0.077 0.000 1.186 59 T HN 0.604 nan 8.240 nan 0.000 0.499 60 A N 1.062 123.922 122.820 0.067 0.000 1.917 60 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 60 A C 1.950 179.531 177.584 -0.005 0.000 1.182 60 A CA 2.111 54.171 52.037 0.039 0.000 0.633 60 A CB -1.209 17.807 19.000 0.027 0.000 0.819 60 A HN 0.953 nan 8.150 nan 0.000 0.448 61 D N -0.188 120.202 120.400 -0.017 0.000 2.133 61 D HA -0.175 4.464 4.640 -0.002 0.000 0.192 61 D C 1.954 178.179 176.300 -0.124 0.000 1.001 61 D CA 1.540 55.505 54.000 -0.059 0.000 0.844 61 D CB -0.230 40.546 40.800 -0.041 0.000 0.944 61 D HN 0.476 nan 8.370 nan 0.000 0.447 62 L N 0.748 121.893 121.223 -0.129 0.000 2.027 62 L HA -0.143 4.196 4.340 -0.002 0.000 0.206 62 L C 2.702 179.263 176.870 -0.514 0.000 1.074 62 L CA 1.120 55.785 54.840 -0.292 0.000 0.745 62 L CB -0.395 41.530 42.059 -0.223 0.000 0.898 62 L HN -0.046 nan 8.230 nan 0.000 0.433 63 A N -0.550 122.048 122.820 -0.370 0.000 1.892 63 A HA -0.325 3.994 4.320 -0.002 0.000 0.218 63 A C 2.204 179.735 177.584 -0.089 0.000 1.188 63 A CA 2.167 54.110 52.037 -0.156 0.000 0.631 63 A CB -0.618 18.447 19.000 0.109 0.000 0.822 63 A HN 0.406 nan 8.150 nan 0.000 0.447 64 Q N -0.162 119.580 119.800 -0.096 0.000 2.079 64 Q HA -0.150 4.189 4.340 -0.002 0.000 0.200 64 Q C 2.055 177.969 176.000 -0.143 0.000 0.974 64 Q CA 2.169 57.920 55.803 -0.086 0.000 0.840 64 Q CB -0.298 28.396 28.738 -0.074 0.000 0.898 64 Q HN 0.691 nan 8.270 nan 0.000 0.430 65 K N -1.086 119.161 120.400 -0.256 0.000 2.113 65 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 65 K C 0.922 177.208 176.600 -0.523 0.000 1.047 65 K CA 1.502 57.521 56.287 -0.447 0.000 0.928 65 K CB -0.104 31.998 32.500 -0.662 0.000 0.716 65 K HN 0.250 nan 8.250 nan 0.000 0.446 66 F N 0.867 120.743 119.950 -0.123 0.000 2.721 66 F HA 0.222 4.748 4.527 -0.002 0.000 0.301 66 F C 0.547 176.355 175.800 0.015 0.000 1.096 66 F CA -0.271 57.713 58.000 -0.027 0.000 1.308 66 F CB 0.181 39.195 39.000 0.022 0.000 1.086 66 F HN -0.178 nan 8.300 nan 0.000 0.587 67 K N 1.977 122.435 120.400 0.096 0.000 2.491 67 K HA -0.122 4.197 4.320 -0.002 0.000 0.279 67 K C 0.402 177.021 176.600 0.032 0.000 1.026 67 K CA 0.529 56.841 56.287 0.042 0.000 1.070 67 K CB -0.056 32.442 32.500 -0.002 0.000 0.887 67 K HN 0.225 nan 8.250 nan 0.000 0.481 68 N N 1.941 120.657 118.700 0.027 0.000 2.829 68 N HA -0.152 4.587 4.740 -0.002 0.000 0.250 68 N C -1.286 174.261 175.510 0.061 0.000 1.090 68 N CA 1.065 54.132 53.050 0.028 0.000 0.781 68 N CB -0.363 38.128 38.487 0.006 0.000 1.124 68 N HN 0.585 nan 8.380 nan 0.000 0.559 69 K N 0.840 121.309 120.400 0.115 0.000 2.208 69 K HA 0.336 4.654 4.320 -0.002 0.000 0.247 69 K C 0.071 176.772 176.600 0.169 0.000 0.953 69 K CA -0.735 55.634 56.287 0.137 0.000 0.837 69 K CB 0.803 33.408 32.500 0.176 0.000 1.131 69 K HN -0.046 nan 8.250 nan 0.000 0.431 70 N N 1.650 120.431 118.700 0.136 0.000 2.406 70 N HA 0.044 4.783 4.740 -0.002 0.000 0.269 70 N C -0.185 175.413 175.510 0.147 0.000 1.210 70 N CA -0.043 53.086 53.050 0.133 0.000 0.966 70 N CB 0.016 38.558 38.487 0.092 0.000 1.293 70 N HN 0.338 nan 8.380 nan 0.000 0.491 71 V N -0.790 119.226 119.914 0.170 0.000 2.834 71 V HA 0.619 4.738 4.120 -0.002 0.000 0.313 71 V C -0.058 176.063 176.094 0.045 0.000 1.060 71 V CA -0.927 61.449 62.300 0.127 0.000 0.989 71 V CB 2.065 33.975 31.823 0.146 0.000 1.041 71 V HN 0.202 nan 8.190 nan 0.000 0.459 72 D N 2.571 122.977 120.400 0.010 0.000 2.185 72 D HA 0.658 5.296 4.640 -0.002 0.000 0.247 72 D C -0.534 175.737 176.300 -0.048 0.000 1.027 72 D CA -0.141 53.847 54.000 -0.020 0.000 0.861 72 D CB 1.882 42.685 40.800 0.005 0.000 1.202 72 D HN 0.526 nan 8.370 nan 0.000 0.453 73 I N 1.638 122.172 120.570 -0.061 0.000 2.465 73 I HA 0.362 4.530 4.170 -0.002 0.000 0.291 73 I C -1.097 175.019 176.117 -0.002 0.000 1.014 73 I CA -0.750 60.526 61.300 -0.041 0.000 1.093 73 I CB 1.488 39.480 38.000 -0.013 0.000 1.267 73 I HN 0.410 nan 8.210 nan 0.000 0.431 74 Y N 3.926 124.175 120.300 -0.084 0.000 2.294 74 Y HA 0.611 5.160 4.550 -0.003 0.000 0.329 74 Y C -0.300 175.543 175.900 -0.095 0.000 1.135 74 Y CA -0.403 57.642 58.100 -0.092 0.000 1.213 74 Y CB 1.686 40.085 38.460 -0.101 0.000 1.141 74 Y HN 0.752 nan 8.280 nan 0.000 0.446 75 G N 2.271 111.131 108.800 0.100 0.000 2.673 75 G HA2 0.557 4.516 3.960 -0.002 0.000 0.292 75 G HA3 0.557 4.516 3.960 -0.002 0.000 0.292 75 G C -1.641 173.265 174.900 0.010 0.000 1.450 75 G CA -0.503 44.620 45.100 0.039 0.000 0.837 75 G HN 0.794 nan 8.290 nan 0.000 0.505 76 A N 0.871 123.686 122.820 -0.009 0.000 2.444 76 A HA 0.575 4.894 4.320 -0.002 0.000 0.273 76 A C 0.887 178.504 177.584 0.056 0.000 1.136 76 A CA 0.426 52.461 52.037 -0.003 0.000 0.799 76 A CB -0.360 18.618 19.000 -0.038 0.000 1.081 76 A HN 1.774 nan 8.150 nan 0.000 0.509 77 S N 2.166 117.862 115.700 -0.006 0.000 2.525 77 S HA 0.853 5.322 4.470 -0.002 0.000 0.290 77 S C -0.391 174.146 174.600 -0.106 0.000 1.152 77 S CA -0.620 57.489 58.200 -0.151 0.000 1.072 77 S CB 0.871 63.932 63.200 -0.232 0.000 1.027 77 S HN 1.121 nan 8.310 nan 0.000 0.500 78 F N -0.713 119.022 119.950 -0.357 0.000 2.650 78 F HA 0.749 5.274 4.527 -0.003 0.000 0.320 78 F C -0.544 174.979 175.800 -0.462 0.000 1.091 78 F CA -1.376 56.448 58.000 -0.295 0.000 0.962 78 F CB 0.676 39.633 39.000 -0.071 0.000 1.363 78 F HN 0.434 nan 8.300 nan 0.000 0.482 79 Y N -0.563 119.885 120.300 0.247 0.000 2.664 79 Y HA 0.224 4.773 4.550 -0.003 0.000 0.278 79 Y C 0.172 176.219 175.900 0.244 0.000 1.130 79 Y CA 0.050 58.219 58.100 0.115 0.000 1.260 79 Y CB -0.288 38.220 38.460 0.080 0.000 1.369 79 Y HN 0.610 nan 8.280 nan 0.000 0.499 80 Y N 3.736 124.258 120.300 0.370 0.000 2.544 80 Y HA 0.170 4.719 4.550 -0.002 0.000 0.330 80 Y C 0.687 176.735 175.900 0.246 0.000 1.136 80 Y CA -0.719 57.532 58.100 0.252 0.000 1.417 80 Y CB 0.165 38.753 38.460 0.213 0.000 1.229 80 Y HN 0.186 nan 8.280 nan 0.000 0.532 81 K N 2.532 122.755 120.400 -0.296 0.000 3.281 81 K HA -0.255 4.064 4.320 -0.002 0.000 0.295 81 K C -0.337 176.189 176.600 -0.123 0.000 1.233 81 K CA 0.863 56.897 56.287 -0.422 0.000 0.866 81 K CB -2.040 29.878 32.500 -0.969 0.000 1.265 81 K HN 0.623 nan 8.250 nan 0.000 0.482 82 c N 2.706 121.301 118.600 -0.009 0.000 2.289 82 c HA 0.173 4.741 4.570 -0.002 0.000 0.340 82 c C 0.983 175.017 174.090 -0.093 0.000 1.152 82 c CA -0.588 55.682 56.329 -0.099 0.000 1.650 82 c CB -0.600 41.764 42.510 -0.243 0.000 2.203 82 c HN 0.305 nan 8.230 nan 0.000 0.511 83 E N 4.556 124.697 120.200 -0.099 0.000 2.480 83 E HA 0.005 4.354 4.350 -0.002 0.000 0.258 83 E C 0.095 176.652 176.600 -0.070 0.000 0.984 83 E CA 0.514 56.868 56.400 -0.077 0.000 0.930 83 E CB 0.552 30.210 29.700 -0.070 0.000 0.936 83 E HN 0.673 nan 8.360 nan 0.000 0.466 84 K N 3.440 123.810 120.400 -0.049 0.000 2.355 84 K HA 0.010 4.328 4.320 -0.002 0.000 0.270 84 K C 0.842 177.417 176.600 -0.041 0.000 1.003 84 K CA -0.250 56.012 56.287 -0.042 0.000 0.957 84 K CB 0.696 33.180 32.500 -0.026 0.000 0.939 84 K HN 0.478 nan 8.250 nan 0.000 0.482 85 I N 1.062 121.607 120.570 -0.040 0.000 2.947 85 I HA -0.122 4.047 4.170 -0.002 0.000 0.263 85 I C 1.078 177.179 176.117 -0.026 0.000 1.130 85 I CA 0.897 62.176 61.300 -0.034 0.000 1.448 85 I CB 0.304 38.281 38.000 -0.039 0.000 1.222 85 I HN 0.746 nan 8.210 nan 0.000 0.453 86 S N -0.721 114.965 115.700 -0.024 0.000 3.617 86 S HA 0.336 4.804 4.470 -0.002 0.000 0.220 86 S C 0.981 175.571 174.600 -0.016 0.000 1.040 86 S CA -0.330 57.859 58.200 -0.018 0.000 1.454 86 S CB 0.045 63.235 63.200 -0.016 0.000 1.045 86 S HN 0.181 nan 8.310 nan 0.000 0.658 87 E N 0.753 120.945 120.200 -0.014 0.000 2.389 87 E HA 0.208 4.557 4.350 -0.002 0.000 0.199 87 E C 0.111 176.703 176.600 -0.013 0.000 0.978 87 E CA -0.144 56.248 56.400 -0.013 0.000 0.912 87 E CB -0.494 29.200 29.700 -0.011 0.000 0.907 87 E HN 0.476 nan 8.360 nan 0.000 0.494 88 N N 2.098 120.790 118.700 -0.013 0.000 2.344 88 N HA -0.040 4.698 4.740 -0.002 0.000 0.236 88 N C 0.198 175.700 175.510 -0.014 0.000 1.279 88 N CA -0.058 52.984 53.050 -0.013 0.000 0.882 88 N CB 0.410 38.890 38.487 -0.011 0.000 1.110 88 N HN 0.020 nan 8.380 nan 0.000 0.436 89 I N -0.441 120.121 120.570 -0.013 0.000 2.618 89 I HA 0.153 4.322 4.170 -0.002 0.000 0.284 89 I C 0.218 176.342 176.117 0.013 0.000 1.146 89 I CA -0.464 60.833 61.300 -0.005 0.000 1.425 89 I CB 0.271 38.253 38.000 -0.030 0.000 1.383 89 I HN 0.402 nan 8.210 nan 0.000 0.562 90 S N 4.372 120.083 115.700 0.018 0.000 2.489 90 S HA 0.488 4.957 4.470 -0.002 0.000 0.291 90 S C -0.590 173.992 174.600 -0.031 0.000 1.151 90 S CA -0.777 57.405 58.200 -0.029 0.000 1.082 90 S CB 2.146 65.305 63.200 -0.069 0.000 1.019 90 S HN 0.832 nan 8.310 nan 0.000 0.492 91 E N 1.303 121.390 120.200 -0.189 0.000 2.234 91 E HA 0.542 4.890 4.350 -0.002 0.000 0.266 91 E C -1.458 174.767 176.600 -0.625 0.000 0.877 91 E CA -0.800 55.330 56.400 -0.451 0.000 0.758 91 E CB 1.587 31.044 29.700 -0.404 0.000 1.170 91 E HN 0.812 nan 8.360 nan 0.000 0.415 92 c N 3.702 121.740 118.600 -0.938 0.000 2.667 92 c HA 0.810 5.379 4.570 -0.002 0.000 0.323 92 c C -1.154 172.331 174.090 -1.008 0.000 1.214 92 c CA -0.546 55.142 56.329 -1.069 0.000 1.721 92 c CB 0.552 42.148 42.510 -1.522 0.000 2.275 92 c HN 0.719 nan 8.230 nan 0.000 0.491 93 L N 0.129 120.948 121.223 -0.674 0.000 2.622 93 L HA 0.700 5.039 4.340 -0.002 0.000 0.258 93 L C -1.746 174.930 176.870 -0.323 0.000 0.996 93 L CA -0.745 53.895 54.840 -0.332 0.000 0.858 93 L CB 0.737 42.658 42.059 -0.230 0.000 1.449 93 L HN 0.577 nan 8.230 nan 0.000 0.411 94 Y N 0.724 121.040 120.300 0.027 0.000 2.387 94 Y HA 0.729 5.278 4.550 -0.002 0.000 0.336 94 Y C 1.323 177.168 175.900 -0.092 0.000 1.067 94 Y CA 0.591 58.671 58.100 -0.032 0.000 1.114 94 Y CB 1.653 40.176 38.460 0.105 0.000 1.208 94 Y HN 1.150 nan 8.280 nan 0.000 0.458 95 G N 1.727 110.466 108.800 -0.101 0.000 2.622 95 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.307 95 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.307 95 G C 1.101 175.956 174.900 -0.074 0.000 1.226 95 G CA 0.470 45.550 45.100 -0.035 0.000 0.997 95 G HN 1.931 nan 8.290 nan 0.000 0.551 96 G N -2.267 106.526 108.800 -0.013 0.000 2.166 96 G HA2 0.012 3.971 3.960 -0.002 0.000 0.260 96 G HA3 0.012 3.971 3.960 -0.002 0.000 0.260 96 G C 0.432 175.299 174.900 -0.056 0.000 0.986 96 G CA 1.651 46.731 45.100 -0.033 0.000 0.683 96 G HN 1.932 nan 8.290 nan 0.000 0.527 97 T N 1.228 115.719 114.554 -0.105 0.000 2.770 97 T HA 0.650 4.999 4.350 -0.002 0.000 0.283 97 T C 0.360 174.837 174.700 -0.371 0.000 0.988 97 T CA 0.348 62.286 62.100 -0.270 0.000 0.957 97 T CB 1.782 70.421 68.868 -0.382 0.000 0.930 97 T HN 0.845 nan 8.240 nan 0.000 0.443 98 T N 0.719 115.170 114.554 -0.172 0.000 2.916 98 T HA 0.711 5.060 4.350 -0.002 0.000 0.292 98 T C -0.432 174.324 174.700 0.093 0.000 1.064 98 T CA -1.048 61.052 62.100 0.000 0.000 1.011 98 T CB 0.882 69.772 68.868 0.037 0.000 1.152 98 T HN 0.160 nan 8.240 nan 0.000 0.510 99 L N 2.788 124.132 121.223 0.202 0.000 2.410 99 L HA 0.322 4.661 4.340 -0.002 0.000 0.273 99 L C 1.741 178.674 176.870 0.105 0.000 1.152 99 L CA 0.068 55.016 54.840 0.180 0.000 0.855 99 L CB 0.111 42.272 42.059 0.170 0.000 1.129 99 L HN 0.928 nan 8.230 nan 0.000 0.463 100 N N 0.549 119.305 118.700 0.092 0.000 2.223 100 N HA -0.190 4.548 4.740 -0.002 0.000 0.185 100 N C 1.655 177.196 175.510 0.051 0.000 1.016 100 N CA 1.475 54.563 53.050 0.062 0.000 0.863 100 N CB 0.292 38.815 38.487 0.060 0.000 0.983 100 N HN 0.744 nan 8.380 nan 0.000 0.429 101 S N -0.736 114.997 115.700 0.056 0.000 2.406 101 S HA -0.046 4.422 4.470 -0.002 0.000 0.228 101 S C 0.485 175.109 174.600 0.039 0.000 1.020 101 S CA 0.438 58.664 58.200 0.043 0.000 0.965 101 S CB -0.406 62.820 63.200 0.042 0.000 0.798 101 S HN 0.333 nan 8.310 nan 0.000 0.488 102 E N 2.222 122.450 120.200 0.046 0.000 1.791 102 E HA 0.246 4.595 4.350 -0.002 0.000 0.263 102 E C -0.409 176.211 176.600 0.034 0.000 1.213 102 E CA 0.071 56.495 56.400 0.041 0.000 0.991 102 E CB 0.245 29.975 29.700 0.049 0.000 1.068 102 E HN 0.211 nan 8.360 nan 0.000 0.417 103 K N 2.087 122.503 120.400 0.027 0.000 2.395 103 K HA 0.534 4.852 4.320 -0.002 0.000 0.247 103 K C -0.470 176.142 176.600 0.019 0.000 0.973 103 K CA -0.854 55.446 56.287 0.022 0.000 0.828 103 K CB 2.025 34.538 32.500 0.020 0.000 1.272 103 K HN 0.227 nan 8.250 nan 0.000 0.439 104 L N 0.430 121.663 121.223 0.017 0.000 2.313 104 L HA 0.488 4.827 4.340 -0.002 0.000 0.268 104 L C 1.325 178.203 176.870 0.013 0.000 1.010 104 L CA -0.603 54.246 54.840 0.015 0.000 0.814 104 L CB 1.470 43.538 42.059 0.015 0.000 1.304 104 L HN 0.776 nan 8.230 nan 0.000 0.441 105 A N 0.549 123.376 122.820 0.012 0.000 1.872 105 A HA 0.021 4.339 4.320 -0.002 0.000 0.214 105 A C 0.954 178.543 177.584 0.009 0.000 1.187 105 A CA 1.034 53.077 52.037 0.010 0.000 0.614 105 A CB -0.125 18.880 19.000 0.009 0.000 0.826 105 A HN 0.769 nan 8.150 nan 0.000 0.442 106 Q N -0.365 119.440 119.800 0.009 0.000 2.240 106 Q HA 0.358 4.697 4.340 -0.002 0.000 0.260 106 Q C -1.015 174.991 176.000 0.009 0.000 1.018 106 Q CA -0.616 55.191 55.803 0.008 0.000 0.898 106 Q CB 1.148 29.890 28.738 0.008 0.000 1.301 106 Q HN 0.501 nan 8.270 nan 0.000 0.469 107 E N 1.388 121.593 120.200 0.008 0.000 2.344 107 E HA 0.062 4.411 4.350 -0.002 0.000 0.270 107 E C -0.487 176.119 176.600 0.010 0.000 1.021 107 E CA -0.020 56.385 56.400 0.008 0.000 0.887 107 E CB 0.841 30.545 29.700 0.007 0.000 0.997 107 E HN 0.178 nan 8.360 nan 0.000 0.429 108 R N 2.363 122.870 120.500 0.012 0.000 2.442 108 R HA 0.133 4.472 4.340 -0.002 0.000 0.291 108 R C -0.922 175.387 176.300 0.016 0.000 1.069 108 R CA -0.272 55.837 56.100 0.016 0.000 1.022 108 R CB 0.554 30.866 30.300 0.021 0.000 0.976 108 R HN 0.249 nan 8.270 nan 0.000 0.443 109 V N 7.061 126.986 119.914 0.018 0.000 2.394 109 V HA 0.342 4.461 4.120 -0.002 0.000 0.282 109 V C 0.137 176.247 176.094 0.026 0.000 1.031 109 V CA -0.510 61.800 62.300 0.016 0.000 0.881 109 V CB 1.408 33.237 31.823 0.010 0.000 0.982 109 V HN 0.658 nan 8.190 nan 0.000 0.451 110 I N 3.923 124.510 120.570 0.028 0.000 2.406 110 I HA 0.554 4.723 4.170 -0.002 0.000 0.290 110 I C 0.868 177.003 176.117 0.030 0.000 0.999 110 I CA -0.338 60.988 61.300 0.043 0.000 1.124 110 I CB 1.813 39.849 38.000 0.060 0.000 1.289 110 I HN 0.697 nan 8.210 nan 0.000 0.441 111 G N 4.279 113.103 108.800 0.041 0.000 2.444 111 G HA2 0.613 4.572 3.960 -0.002 0.000 0.268 111 G HA3 0.613 4.572 3.960 -0.002 0.000 0.268 111 G C -0.615 174.299 174.900 0.023 0.000 1.203 111 G CA -0.365 44.746 45.100 0.018 0.000 0.835 111 G HN 0.748 nan 8.290 nan 0.000 0.543 112 A N 2.473 125.282 122.820 -0.018 0.000 2.409 112 A HA 0.532 4.851 4.320 -0.002 0.000 0.300 112 A C 0.069 177.613 177.584 -0.066 0.000 1.273 112 A CA -0.817 51.203 52.037 -0.028 0.000 0.774 112 A CB 0.473 19.440 19.000 -0.055 0.000 1.144 112 A HN 0.736 nan 8.150 nan 0.000 0.472 113 N N 0.443 119.100 118.700 -0.071 0.000 2.518 113 N HA 0.424 5.163 4.740 -0.002 0.000 0.266 113 N C -0.584 174.787 175.510 -0.232 0.000 1.196 113 N CA 0.062 52.962 53.050 -0.250 0.000 0.947 113 N CB 1.381 39.675 38.487 -0.320 0.000 1.098 113 N HN 0.324 nan 8.380 nan 0.000 0.450 114 V N 2.130 121.792 119.914 -0.420 0.000 2.656 114 V HA 0.427 4.545 4.120 -0.002 0.000 0.307 114 V C -0.757 175.077 176.094 -0.432 0.000 1.051 114 V CA -0.837 61.308 62.300 -0.257 0.000 0.893 114 V CB 1.465 33.185 31.823 -0.171 0.000 0.999 114 V HN 0.650 nan 8.190 nan 0.000 0.426 115 W N 2.625 123.802 121.300 -0.205 0.000 2.819 115 W HA 0.723 5.382 4.660 -0.001 0.000 0.337 115 W C -1.245 175.072 176.519 -0.337 0.000 1.077 115 W CA -0.681 56.535 57.345 -0.215 0.000 1.226 115 W CB 2.356 31.705 29.460 -0.185 0.000 1.419 115 W HN 0.275 nan 8.180 nan 0.000 0.502 116 V N 3.075 122.944 119.914 -0.074 0.000 2.444 116 V HA 0.118 4.237 4.120 -0.002 0.000 0.294 116 V C -0.191 175.858 176.094 -0.076 0.000 1.022 116 V CA -0.586 61.606 62.300 -0.180 0.000 0.850 116 V CB 1.384 33.102 31.823 -0.173 0.000 0.992 116 V HN 0.643 nan 8.190 nan 0.000 0.426 117 D N 4.306 124.634 120.400 -0.120 0.000 2.751 117 D HA -0.197 4.441 4.640 -0.002 0.000 0.233 117 D C 1.375 177.743 176.300 0.113 0.000 1.149 117 D CA 1.799 55.854 54.000 0.092 0.000 0.682 117 D CB -1.071 39.790 40.800 0.102 0.000 1.068 117 D HN 1.423 nan 8.370 nan 0.000 0.429 118 G N -1.175 107.678 108.800 0.087 0.000 2.184 118 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.264 118 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.264 118 G C 0.288 175.342 174.900 0.256 0.000 0.975 118 G CA 0.354 45.533 45.100 0.131 0.000 0.642 118 G HN 0.494 nan 8.290 nan 0.000 0.536 119 I N 1.151 121.854 120.570 0.221 0.000 2.321 119 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 119 I C 0.780 176.961 176.117 0.107 0.000 0.998 119 I CA -0.927 60.476 61.300 0.171 0.000 1.227 119 I CB 1.180 39.226 38.000 0.075 0.000 1.368 119 I HN 0.274 nan 8.210 nan 0.000 0.466 120 Q N 5.644 125.438 119.800 -0.009 0.000 2.289 120 Q HA 0.073 4.412 4.340 -0.002 0.000 0.273 120 Q C -0.369 175.459 176.000 -0.287 0.000 1.029 120 Q CA 0.205 55.722 55.803 -0.475 0.000 0.896 120 Q CB 0.842 29.259 28.738 -0.536 0.000 1.182 120 Q HN 0.390 nan 8.270 nan 0.000 0.385 121 K N 1.861 122.067 120.400 -0.323 0.000 2.502 121 K HA 0.355 4.673 4.320 -0.002 0.000 0.256 121 K C -0.445 176.049 176.600 -0.178 0.000 1.053 121 K CA -0.152 56.042 56.287 -0.156 0.000 1.002 121 K CB -0.167 32.313 32.500 -0.033 0.000 1.384 121 K HN 0.703 nan 8.250 nan 0.000 0.537 122 E N 0.710 120.860 120.200 -0.085 0.000 2.384 122 E HA 0.139 4.487 4.350 -0.002 0.000 0.266 122 E C -0.437 176.096 176.600 -0.113 0.000 1.012 122 E CA 0.007 56.353 56.400 -0.090 0.000 0.901 122 E CB -0.516 29.154 29.700 -0.050 0.000 0.967 122 E HN 0.318 nan 8.360 nan 0.000 0.435 123 T N 3.902 118.374 114.554 -0.136 0.000 2.888 123 T HA 0.241 4.589 4.350 -0.002 0.000 0.301 123 T C 0.022 174.676 174.700 -0.076 0.000 1.001 123 T CA -0.203 61.818 62.100 -0.132 0.000 1.147 123 T CB 0.302 69.089 68.868 -0.135 0.000 0.931 123 T HN 0.573 nan 8.240 nan 0.000 0.541 124 E N 2.186 122.350 120.200 -0.060 0.000 2.239 124 E HA 0.581 4.930 4.350 -0.002 0.000 0.261 124 E C -0.390 176.191 176.600 -0.031 0.000 1.016 124 E CA -0.686 55.694 56.400 -0.034 0.000 0.882 124 E CB 1.605 31.296 29.700 -0.015 0.000 1.190 124 E HN 0.449 nan 8.360 nan 0.000 0.415 125 L N 1.701 122.911 121.223 -0.022 0.000 2.410 125 L HA 0.560 4.899 4.340 -0.002 0.000 0.270 125 L C -0.082 176.783 176.870 -0.009 0.000 0.983 125 L CA -0.824 54.007 54.840 -0.014 0.000 0.822 125 L CB 1.519 43.571 42.059 -0.013 0.000 1.285 125 L HN 0.456 nan 8.230 nan 0.000 0.409 126 I N -0.486 120.082 120.570 -0.003 0.000 2.846 126 I HA 0.754 4.922 4.170 -0.002 0.000 0.307 126 I C -0.875 175.244 176.117 0.002 0.000 1.053 126 I CA -0.798 60.501 61.300 -0.002 0.000 1.050 126 I CB 2.296 40.295 38.000 -0.002 0.000 1.239 126 I HN 0.600 nan 8.210 nan 0.000 0.439 127 R N 1.675 122.172 120.500 -0.004 0.000 2.744 127 R HA 0.757 5.095 4.340 -0.002 0.000 0.279 127 R C -1.150 175.143 176.300 -0.013 0.000 0.977 127 R CA -0.842 55.257 56.100 -0.002 0.000 0.906 127 R CB 2.407 32.708 30.300 0.002 0.000 1.197 127 R HN 0.828 nan 8.270 nan 0.000 0.463 128 T N 0.342 114.891 114.554 -0.007 0.000 2.942 128 T HA 0.169 4.518 4.350 -0.002 0.000 0.327 128 T C -0.977 173.723 174.700 -0.000 0.000 1.360 128 T CA -0.764 61.328 62.100 -0.014 0.000 1.055 128 T CB 0.964 69.813 68.868 -0.032 0.000 1.261 128 T HN 0.777 nan 8.240 nan 0.000 0.485 129 N N 2.348 121.050 118.700 0.003 0.000 2.234 129 N HA 0.182 4.921 4.740 -0.002 0.000 0.227 129 N C -0.402 175.114 175.510 0.011 0.000 1.151 129 N CA -0.455 52.600 53.050 0.009 0.000 0.865 129 N CB 0.201 38.694 38.487 0.010 0.000 1.066 129 N HN 0.474 nan 8.380 nan 0.000 0.515 130 K N 0.848 121.252 120.400 0.007 0.000 2.211 130 K HA 0.262 4.581 4.320 -0.002 0.000 0.275 130 K C 0.513 177.122 176.600 0.015 0.000 1.024 130 K CA -0.487 55.807 56.287 0.011 0.000 0.887 130 K CB 1.989 34.492 32.500 0.004 0.000 1.084 130 K HN -0.017 nan 8.250 nan 0.000 0.463 131 K N 1.364 121.777 120.400 0.022 0.000 2.097 131 K HA -0.126 4.192 4.320 -0.002 0.000 0.206 131 K C -0.064 176.551 176.600 0.026 0.000 1.049 131 K CA 1.256 57.558 56.287 0.025 0.000 0.933 131 K CB -0.020 32.496 32.500 0.028 0.000 0.717 131 K HN 0.510 nan 8.250 nan 0.000 0.442 132 N N 0.168 118.886 118.700 0.029 0.000 2.399 132 N HA 0.252 4.991 4.740 -0.002 0.000 0.280 132 N C -1.790 173.731 175.510 0.018 0.000 1.008 132 N CA -0.376 52.692 53.050 0.031 0.000 0.894 132 N CB 2.814 41.332 38.487 0.051 0.000 1.273 132 N HN -0.187 nan 8.380 nan 0.000 0.486 133 V N 2.011 121.922 119.914 -0.005 0.000 2.735 133 V HA 0.540 4.659 4.120 -0.002 0.000 0.310 133 V C -0.034 176.022 176.094 -0.062 0.000 1.061 133 V CA -0.528 61.749 62.300 -0.038 0.000 0.913 133 V CB 1.861 33.652 31.823 -0.054 0.000 1.005 133 V HN 0.833 nan 8.190 nan 0.000 0.428 134 T N 3.897 118.403 114.554 -0.079 0.000 2.926 134 T HA 0.153 4.501 4.350 -0.002 0.000 0.307 134 T C 1.033 175.638 174.700 -0.158 0.000 1.059 134 T CA 0.030 62.073 62.100 -0.096 0.000 1.122 134 T CB 1.041 69.863 68.868 -0.077 0.000 0.972 134 T HN 0.650 nan 8.240 nan 0.000 0.545 135 L N 1.591 122.702 121.223 -0.185 0.000 2.042 135 L HA -0.083 4.255 4.340 -0.002 0.000 0.210 135 L C 2.886 179.647 176.870 -0.181 0.000 1.076 135 L CA 1.933 56.616 54.840 -0.261 0.000 0.749 135 L CB -1.161 40.718 42.059 -0.299 0.000 0.893 135 L HN 0.993 nan 8.230 nan 0.000 0.432 136 Q N -0.457 119.218 119.800 -0.208 0.000 2.077 136 Q HA -0.322 4.016 4.340 -0.002 0.000 0.206 136 Q C 2.182 177.955 176.000 -0.380 0.000 0.989 136 Q CA 2.409 57.889 55.803 -0.537 0.000 0.853 136 Q CB -0.256 28.030 28.738 -0.752 0.000 0.907 136 Q HN 0.755 nan 8.270 nan 0.000 0.418 137 E N -0.057 119.955 120.200 -0.314 0.000 2.077 137 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 137 E C 2.065 178.434 176.600 -0.386 0.000 0.989 137 E CA 1.265 57.360 56.400 -0.508 0.000 0.800 137 E CB -0.193 29.090 29.700 -0.694 0.000 0.746 137 E HN 0.480 nan 8.360 nan 0.000 0.452 138 L N 0.688 121.798 121.223 -0.189 0.000 2.093 138 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 138 L C 2.481 179.432 176.870 0.135 0.000 1.085 138 L CA 1.225 56.072 54.840 0.012 0.000 0.755 138 L CB -0.543 41.639 42.059 0.206 0.000 0.904 138 L HN 0.241 nan 8.230 nan 0.000 0.435 139 D N 0.874 121.344 120.400 0.117 0.000 2.097 139 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 139 D C 2.182 178.476 176.300 -0.009 0.000 0.989 139 D CA 1.389 55.437 54.000 0.080 0.000 0.827 139 D CB -0.003 40.681 40.800 -0.193 0.000 0.966 139 D HN 0.224 nan 8.370 nan 0.000 0.456 140 I N 0.279 120.863 120.570 0.023 0.000 2.163 140 I HA -0.279 3.889 4.170 -0.002 0.000 0.243 140 I C 2.479 178.656 176.117 0.099 0.000 1.085 140 I CA 1.204 62.611 61.300 0.179 0.000 1.347 140 I CB -0.215 37.920 38.000 0.225 0.000 1.044 140 I HN -0.005 nan 8.210 nan 0.000 0.408 141 K N 0.433 120.847 120.400 0.023 0.000 2.063 141 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 141 K C 2.099 178.704 176.600 0.008 0.000 1.048 141 K CA 1.326 57.621 56.287 0.014 0.000 0.928 141 K CB -0.127 32.347 32.500 -0.042 0.000 0.713 141 K HN 0.226 nan 8.250 nan 0.000 0.442 142 I N 1.238 121.807 120.570 -0.001 0.000 2.142 142 I HA -0.251 3.917 4.170 -0.002 0.000 0.240 142 I C 2.211 178.299 176.117 -0.048 0.000 1.078 142 I CA 1.528 62.812 61.300 -0.028 0.000 1.343 142 I CB -0.901 37.072 38.000 -0.045 0.000 1.046 142 I HN 0.206 nan 8.210 nan 0.000 0.405 143 R N 0.565 121.013 120.500 -0.086 0.000 2.120 143 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 143 R C 2.193 178.466 176.300 -0.045 0.000 1.123 143 R CA 1.047 57.059 56.100 -0.146 0.000 0.975 143 R CB -0.277 29.787 30.300 -0.393 0.000 0.866 143 R HN 0.197 nan 8.270 nan 0.000 0.446 144 K N 1.679 122.083 120.400 0.006 0.000 2.026 144 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 144 K C 1.790 178.385 176.600 -0.009 0.000 1.048 144 K CA 1.343 57.632 56.287 0.004 0.000 0.929 144 K CB -0.313 32.199 32.500 0.019 0.000 0.713 144 K HN 0.071 nan 8.250 nan 0.000 0.439 145 I N 0.514 121.082 120.570 -0.003 0.000 2.208 145 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 145 I C 2.004 178.137 176.117 0.027 0.000 1.097 145 I CA 1.224 62.525 61.300 0.002 0.000 1.363 145 I CB -0.172 37.832 38.000 0.006 0.000 1.051 145 I HN 0.147 nan 8.210 nan 0.000 0.413 146 L N -0.844 120.400 121.223 0.036 0.000 2.131 146 L HA -0.136 4.203 4.340 -0.002 0.000 0.206 146 L C 2.674 179.590 176.870 0.078 0.000 1.087 146 L CA 0.841 55.747 54.840 0.109 0.000 0.767 146 L CB -0.608 41.449 42.059 -0.004 0.000 0.917 146 L HN 0.195 nan 8.230 nan 0.000 0.441 147 S N 0.207 115.917 115.700 0.016 0.000 2.351 147 S HA -0.227 4.242 4.470 -0.002 0.000 0.220 147 S C 1.663 176.312 174.600 0.082 0.000 1.035 147 S CA 1.886 60.123 58.200 0.060 0.000 1.031 147 S CB -0.200 63.012 63.200 0.021 0.000 0.928 147 S HN 0.389 nan 8.310 nan 0.000 0.433 148 D N 0.676 121.092 120.400 0.027 0.000 2.106 148 D HA -0.113 4.526 4.640 -0.002 0.000 0.191 148 D C 2.021 178.293 176.300 -0.047 0.000 0.997 148 D CA 1.354 55.357 54.000 0.004 0.000 0.834 148 D CB -0.262 40.525 40.800 -0.022 0.000 0.956 148 D HN 0.512 nan 8.370 nan 0.000 0.448 149 K N -1.255 119.074 120.400 -0.119 0.000 2.202 149 K HA -0.029 4.290 4.320 -0.002 0.000 0.201 149 K C 1.092 177.416 176.600 -0.459 0.000 1.051 149 K CA 0.498 56.578 56.287 -0.346 0.000 0.977 149 K CB 0.223 32.402 32.500 -0.536 0.000 0.792 149 K HN 0.120 nan 8.250 nan 0.000 0.469 150 Y N 0.257 120.566 120.300 0.015 0.000 2.453 150 Y HA 0.314 4.864 4.550 -0.001 0.000 0.247 150 Y C -0.387 175.556 175.900 0.071 0.000 1.124 150 Y CA -0.404 57.712 58.100 0.027 0.000 1.243 150 Y CB 0.844 39.300 38.460 -0.006 0.000 1.213 150 Y HN -0.111 nan 8.280 nan 0.000 0.523 151 K N 0.627 121.147 120.400 0.201 0.000 3.125 151 K HA -0.226 4.093 4.320 -0.002 0.000 0.268 151 K C 0.890 177.648 176.600 0.263 0.000 1.078 151 K CA 0.753 57.194 56.287 0.256 0.000 0.775 151 K CB -1.992 30.690 32.500 0.304 0.000 1.253 151 K HN 0.628 nan 8.250 nan 0.000 0.486 152 I N -3.764 116.884 120.570 0.129 0.000 2.335 152 I HA -0.255 3.914 4.170 -0.002 0.000 0.251 152 I C 1.223 177.379 176.117 0.065 0.000 1.129 152 I CA 1.253 62.552 61.300 -0.001 0.000 1.402 152 I CB -0.270 37.508 38.000 -0.370 0.000 1.069 152 I HN 0.140 nan 8.210 nan 0.000 0.424 153 Y N -0.145 120.387 120.300 0.387 0.000 2.571 153 Y HA 0.270 4.819 4.550 -0.003 0.000 0.275 153 Y C 0.148 176.298 175.900 0.416 0.000 1.179 153 Y CA -1.360 56.996 58.100 0.426 0.000 1.242 153 Y CB -0.593 38.126 38.460 0.430 0.000 1.126 153 Y HN 0.178 nan 8.280 nan 0.000 0.524 154 Y N 1.619 122.108 120.300 0.314 0.000 2.383 154 Y HA 0.304 4.853 4.550 -0.001 0.000 0.344 154 Y C 1.445 177.425 175.900 0.133 0.000 0.986 154 Y CA -1.706 56.497 58.100 0.172 0.000 1.175 154 Y CB 0.852 39.387 38.460 0.125 0.000 1.152 154 Y HN 0.059 nan 8.280 nan 0.000 0.511 155 K N 2.688 123.089 120.400 0.001 0.000 2.077 155 K HA -0.211 4.108 4.320 -0.002 0.000 0.213 155 K C 0.628 176.985 176.600 -0.405 0.000 1.051 155 K CA 2.636 58.832 56.287 -0.151 0.000 0.929 155 K CB -0.022 32.448 32.500 -0.049 0.000 0.715 155 K HN 0.791 nan 8.250 nan 0.000 0.451 156 D N 0.153 119.987 120.400 -0.944 0.000 2.340 156 D HA 0.014 4.652 4.640 -0.002 0.000 0.217 156 D C -0.017 175.851 176.300 -0.720 0.000 1.081 156 D CA 0.327 53.867 54.000 -0.767 0.000 0.842 156 D CB 0.237 40.734 40.800 -0.505 0.000 0.934 156 D HN 0.347 nan 8.370 nan 0.000 0.511 157 S N 0.687 115.932 115.700 -0.758 0.000 2.593 157 S HA 0.020 4.489 4.470 -0.002 0.000 0.269 157 S C 1.432 175.991 174.600 -0.067 0.000 1.334 157 S CA -0.484 57.636 58.200 -0.133 0.000 1.015 157 S CB 1.524 64.820 63.200 0.160 0.000 0.912 157 S HN 0.215 nan 8.310 nan 0.000 0.541 158 E N 0.915 121.127 120.200 0.020 0.000 2.204 158 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 158 E C 0.238 176.857 176.600 0.031 0.000 0.989 158 E CA 0.320 56.733 56.400 0.021 0.000 0.824 158 E CB -0.399 29.330 29.700 0.048 0.000 0.756 158 E HN 0.589 nan 8.360 nan 0.000 0.477 159 I N 2.285 122.896 120.570 0.068 0.000 2.668 159 I HA -0.057 4.112 4.170 -0.002 0.000 0.285 159 I C 0.574 176.726 176.117 0.058 0.000 1.168 159 I CA 0.471 61.832 61.300 0.101 0.000 1.424 159 I CB 0.978 39.068 38.000 0.151 0.000 1.377 159 I HN 0.083 nan 8.210 nan 0.000 0.560 160 S N 5.142 120.882 115.700 0.067 0.000 2.593 160 S HA 0.224 4.692 4.470 -0.002 0.000 0.235 160 S C 0.466 175.090 174.600 0.041 0.000 1.059 160 S CA 0.036 58.194 58.200 -0.070 0.000 0.953 160 S CB 0.883 64.067 63.200 -0.028 0.000 0.897 160 S HN 0.575 nan 8.310 nan 0.000 0.507 161 K N 0.269 120.863 120.400 0.323 0.000 2.477 161 K HA 0.666 4.985 4.320 -0.002 0.000 0.255 161 K C -0.875 175.993 176.600 0.446 0.000 0.952 161 K CA -0.743 55.822 56.287 0.462 0.000 0.826 161 K CB 2.308 34.994 32.500 0.310 0.000 1.331 161 K HN 0.190 nan 8.250 nan 0.000 0.437 162 G N 1.083 110.067 108.800 0.306 0.000 2.732 162 G HA2 0.553 4.512 3.960 -0.002 0.000 0.296 162 G HA3 0.553 4.512 3.960 -0.002 0.000 0.296 162 G C -2.386 172.557 174.900 0.071 0.000 1.448 162 G CA -0.522 44.636 45.100 0.097 0.000 0.911 162 G HN 0.318 nan 8.290 nan 0.000 0.528 163 L N 1.497 122.761 121.223 0.068 0.000 2.438 163 L HA 0.765 5.104 4.340 -0.002 0.000 0.270 163 L C -1.082 175.821 176.870 0.054 0.000 0.972 163 L CA -0.775 54.117 54.840 0.087 0.000 0.831 163 L CB 1.681 43.812 42.059 0.119 0.000 1.273 163 L HN 0.483 nan 8.230 nan 0.000 0.405 164 I N 4.188 124.815 120.570 0.094 0.000 2.339 164 I HA 0.420 4.588 4.170 -0.002 0.000 0.290 164 I C -0.373 175.814 176.117 0.116 0.000 0.994 164 I CA -0.336 61.007 61.300 0.072 0.000 1.191 164 I CB 1.534 39.602 38.000 0.113 0.000 1.343 164 I HN 0.576 nan 8.210 nan 0.000 0.458 165 E N 5.759 125.970 120.200 0.017 0.000 2.176 165 E HA 0.414 4.763 4.350 -0.002 0.000 0.267 165 E C -1.383 175.193 176.600 -0.040 0.000 0.893 165 E CA -0.641 55.796 56.400 0.062 0.000 0.761 165 E CB 2.024 31.747 29.700 0.039 0.000 1.133 165 E HN 0.336 nan 8.360 nan 0.000 0.409 166 F N 2.147 122.143 119.950 0.076 0.000 2.350 166 F HA 0.113 4.639 4.527 -0.002 0.000 0.365 166 F C 0.601 176.387 175.800 -0.023 0.000 1.122 166 F CA -0.663 57.377 58.000 0.066 0.000 1.139 166 F CB 0.680 39.785 39.000 0.175 0.000 1.220 166 F HN 0.299 nan 8.300 nan 0.000 0.499 167 D N 5.375 125.741 120.400 -0.057 0.000 2.374 167 D HA 0.112 4.751 4.640 -0.002 0.000 0.240 167 D C -0.246 175.995 176.300 -0.100 0.000 1.229 167 D CA -0.126 53.766 54.000 -0.180 0.000 0.895 167 D CB 0.450 40.909 40.800 -0.569 0.000 1.046 167 D HN 0.194 nan 8.370 nan 0.000 0.498 168 M N 3.116 122.707 119.600 -0.015 0.000 2.342 168 M HA 0.188 4.666 4.480 -0.002 0.000 0.332 168 M C 1.466 177.767 176.300 0.001 0.000 1.166 168 M CA -0.338 54.979 55.300 0.028 0.000 1.086 168 M CB 1.266 33.894 32.600 0.046 0.000 1.541 168 M HN 0.226 nan 8.290 nan 0.000 0.462 169 K N 0.350 120.764 120.400 0.023 0.000 2.155 169 K HA -0.023 4.295 4.320 -0.002 0.000 0.203 169 K C 0.768 177.376 176.600 0.013 0.000 1.052 169 K CA 0.860 57.159 56.287 0.019 0.000 0.948 169 K CB -0.066 32.453 32.500 0.031 0.000 0.728 169 K HN 0.862 nan 8.250 nan 0.000 0.448 170 T N -0.318 114.247 114.554 0.019 0.000 2.726 170 T HA 0.086 4.435 4.350 -0.002 0.000 0.294 170 T C -1.943 172.745 174.700 -0.021 0.000 1.013 170 T CA -1.367 60.739 62.100 0.009 0.000 0.996 170 T CB 0.530 69.415 68.868 0.029 0.000 1.016 170 T HN -0.141 nan 8.240 nan 0.000 0.529 171 P HA 0.139 nan 4.420 nan 0.000 0.226 171 P C 0.442 177.682 177.300 -0.100 0.000 1.161 171 P CA 0.331 63.401 63.100 -0.051 0.000 0.804 171 P CB 0.174 31.852 31.700 -0.037 0.000 0.829 172 R N 1.252 121.668 120.500 -0.141 0.000 2.267 172 R HA 0.142 4.481 4.340 -0.002 0.000 0.319 172 R C -0.561 175.459 176.300 -0.466 0.000 1.067 172 R CA -0.155 55.775 56.100 -0.284 0.000 0.936 172 R CB 0.055 30.180 30.300 -0.290 0.000 1.006 172 R HN -0.037 nan 8.270 nan 0.000 0.452 173 D N 2.589 122.721 120.400 -0.447 0.000 2.387 173 D HA 0.266 4.905 4.640 -0.002 0.000 0.255 173 D C -0.852 175.032 176.300 -0.693 0.000 1.081 173 D CA 0.047 53.796 54.000 -0.419 0.000 0.994 173 D CB 0.894 41.596 40.800 -0.162 0.000 1.127 173 D HN 0.385 nan 8.370 nan 0.000 0.513 174 Y N -0.698 119.612 120.300 0.018 0.000 2.545 174 Y HA 0.451 4.999 4.550 -0.002 0.000 0.348 174 Y C 0.296 176.208 175.900 0.021 0.000 1.002 174 Y CA -0.783 57.279 58.100 -0.062 0.000 1.039 174 Y CB 2.089 40.440 38.460 -0.182 0.000 1.271 174 Y HN 0.285 nan 8.280 nan 0.000 0.467 175 S N 0.709 116.394 115.700 -0.025 0.000 2.579 175 S HA 0.847 5.315 4.470 -0.002 0.000 0.272 175 S C -1.820 172.588 174.600 -0.320 0.000 1.141 175 S CA -0.843 57.353 58.200 -0.007 0.000 0.843 175 S CB 1.652 64.869 63.200 0.029 0.000 1.122 175 S HN 0.352 nan 8.310 nan 0.000 0.468 176 F N 1.138 121.193 119.950 0.174 0.000 2.562 176 F HA 0.416 4.942 4.527 -0.002 0.000 0.319 176 F C -0.333 175.502 175.800 0.059 0.000 1.154 176 F CA -0.657 57.409 58.000 0.110 0.000 0.931 176 F CB 1.901 40.980 39.000 0.131 0.000 1.198 176 F HN 0.721 nan 8.300 nan 0.000 0.444 177 D N 4.517 125.045 120.400 0.214 0.000 2.339 177 D HA 0.133 4.771 4.640 -0.002 0.000 0.241 177 D C 1.258 177.615 176.300 0.095 0.000 1.183 177 D CA -0.162 53.927 54.000 0.148 0.000 0.859 177 D CB 0.887 41.788 40.800 0.168 0.000 1.067 177 D HN 0.663 nan 8.370 nan 0.000 0.484 178 I N 1.393 121.936 120.570 -0.045 0.000 2.756 178 I HA -0.145 4.024 4.170 -0.002 0.000 0.262 178 I C 0.176 176.159 176.117 -0.222 0.000 1.225 178 I CA 0.793 61.965 61.300 -0.212 0.000 1.472 178 I CB -0.294 37.397 38.000 -0.516 0.000 1.094 178 I HN 0.197 nan 8.210 nan 0.000 0.454 179 Y N 0.516 120.929 120.300 0.189 0.000 2.531 179 Y HA 0.276 4.824 4.550 -0.003 0.000 0.249 179 Y C 0.406 176.347 175.900 0.069 0.000 1.168 179 Y CA -1.016 57.197 58.100 0.188 0.000 1.226 179 Y CB -0.143 38.431 38.460 0.190 0.000 1.177 179 Y HN 0.142 nan 8.280 nan 0.000 0.527 180 D N 1.344 121.779 120.400 0.059 0.000 2.741 180 D HA 0.184 4.823 4.640 -0.002 0.000 0.233 180 D C -0.490 175.734 176.300 -0.127 0.000 1.160 180 D CA 0.126 53.978 54.000 -0.246 0.000 1.003 180 D CB -0.426 40.186 40.800 -0.312 0.000 1.064 180 D HN 0.162 nan 8.370 nan 0.000 0.503 181 L N 2.271 123.457 121.223 -0.062 0.000 2.349 181 L HA 0.236 4.575 4.340 -0.002 0.000 0.275 181 L C 1.728 178.538 176.870 -0.101 0.000 1.115 181 L CA -0.652 54.158 54.840 -0.049 0.000 0.820 181 L CB 0.973 43.026 42.059 -0.009 0.000 1.135 181 L HN -0.029 nan 8.230 nan 0.000 0.445 182 K N 1.818 122.145 120.400 -0.122 0.000 2.365 182 K HA 0.159 4.478 4.320 -0.002 0.000 0.199 182 K C 0.620 177.138 176.600 -0.135 0.000 1.045 182 K CA 0.326 56.533 56.287 -0.134 0.000 0.962 182 K CB 0.265 32.672 32.500 -0.155 0.000 0.759 182 K HN 0.874 nan 8.250 nan 0.000 0.469 183 G N 0.212 108.922 108.800 -0.149 0.000 2.634 183 G HA2 0.170 4.129 3.960 -0.002 0.000 0.309 183 G HA3 0.170 4.129 3.960 -0.002 0.000 0.309 183 G C -0.175 174.655 174.900 -0.116 0.000 1.299 183 G CA -0.234 44.781 45.100 -0.142 0.000 0.798 183 G HN 0.026 nan 8.290 nan 0.000 0.490 184 E N -1.052 119.092 120.200 -0.094 0.000 2.364 184 E HA 0.108 4.456 4.350 -0.002 0.000 0.196 184 E C 0.261 176.831 176.600 -0.050 0.000 0.990 184 E CA 0.012 56.384 56.400 -0.047 0.000 0.886 184 E CB 0.060 29.758 29.700 -0.004 0.000 0.866 184 E HN 0.378 nan 8.360 nan 0.000 0.493 185 N N 1.335 119.974 118.700 -0.102 0.000 2.508 185 N HA 0.051 4.789 4.740 -0.002 0.000 0.285 185 N C -0.117 175.275 175.510 -0.196 0.000 1.144 185 N CA -0.418 52.602 53.050 -0.050 0.000 0.978 185 N CB 1.189 39.735 38.487 0.098 0.000 1.180 185 N HN -0.071 nan 8.380 nan 0.000 0.484 186 D N 0.484 120.819 120.400 -0.108 0.000 2.126 186 D HA -0.258 4.380 4.640 -0.002 0.000 0.190 186 D C 1.745 177.695 176.300 -0.584 0.000 1.001 186 D CA 1.777 55.621 54.000 -0.259 0.000 0.841 186 D CB -0.487 40.237 40.800 -0.127 0.000 0.949 186 D HN 0.750 nan 8.370 nan 0.000 0.446 187 Y N 0.934 120.756 120.300 -0.798 0.000 2.315 187 Y HA -0.071 4.478 4.550 -0.002 0.000 0.288 187 Y C 1.835 177.574 175.900 -0.268 0.000 1.154 187 Y CA 1.104 58.715 58.100 -0.814 0.000 1.229 187 Y CB -0.590 37.568 38.460 -0.504 0.000 0.980 187 Y HN 0.006 nan 8.280 nan 0.000 0.540 188 E N 0.914 120.609 120.200 -0.841 0.000 2.060 188 E HA -0.021 4.328 4.350 -0.002 0.000 0.189 188 E C 2.175 178.552 176.600 -0.371 0.000 0.974 188 E CA 1.083 57.125 56.400 -0.596 0.000 0.808 188 E CB -0.156 29.168 29.700 -0.627 0.000 0.768 188 E HN 0.490 nan 8.360 nan 0.000 0.453 189 I N 2.021 122.402 120.570 -0.315 0.000 2.151 189 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 189 I C 1.468 177.454 176.117 -0.219 0.000 1.080 189 I CA 1.240 62.410 61.300 -0.217 0.000 1.339 189 I CB -0.188 37.713 38.000 -0.164 0.000 1.039 189 I HN 0.034 nan 8.210 nan 0.000 0.409 190 D N 0.242 120.540 120.400 -0.170 0.000 2.355 190 D HA -0.093 4.546 4.640 -0.002 0.000 0.218 190 D C 1.883 178.031 176.300 -0.254 0.000 1.004 190 D CA 0.530 54.536 54.000 0.011 0.000 0.880 190 D CB -0.114 40.880 40.800 0.323 0.000 0.911 190 D HN 0.273 nan 8.370 nan 0.000 0.528 191 K N 1.147 121.169 120.400 -0.631 0.000 2.362 191 K HA -0.048 4.270 4.320 -0.002 0.000 0.200 191 K C 2.001 178.248 176.600 -0.588 0.000 1.046 191 K CA 0.329 55.958 56.287 -1.097 0.000 0.952 191 K CB -0.056 31.994 32.500 -0.750 0.000 0.753 191 K HN 0.258 nan 8.250 nan 0.000 0.466 192 I N -1.964 118.321 120.570 -0.476 0.000 2.850 192 I HA -0.198 3.971 4.170 -0.002 0.000 0.266 192 I C 0.582 176.528 176.117 -0.284 0.000 1.257 192 I CA 1.124 62.197 61.300 -0.379 0.000 1.465 192 I CB -0.367 37.383 38.000 -0.417 0.000 1.091 192 I HN 0.017 nan 8.210 nan 0.000 0.467 193 Y N 1.969 122.236 120.300 -0.054 0.000 2.458 193 Y HA 0.123 4.672 4.550 -0.002 0.000 0.256 193 Y C 2.283 178.217 175.900 0.058 0.000 1.159 193 Y CA -0.098 58.021 58.100 0.031 0.000 1.261 193 Y CB -0.545 37.954 38.460 0.065 0.000 1.119 193 Y HN 0.409 nan 8.280 nan 0.000 0.524 194 E N 0.459 120.721 120.200 0.104 0.000 2.338 194 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 194 E C 0.890 177.623 176.600 0.222 0.000 1.007 194 E CA 1.402 57.902 56.400 0.168 0.000 0.849 194 E CB -0.293 29.447 29.700 0.067 0.000 0.774 194 E HN 0.450 nan 8.360 nan 0.000 0.506 195 D N 0.738 121.242 120.400 0.173 0.000 2.348 195 D HA -0.177 4.462 4.640 -0.002 0.000 0.216 195 D C 0.354 176.788 176.300 0.222 0.000 0.970 195 D CA 0.716 54.822 54.000 0.177 0.000 0.889 195 D CB -0.505 40.363 40.800 0.113 0.000 0.912 195 D HN 0.261 nan 8.370 nan 0.000 0.524 196 N N -0.789 118.062 118.700 0.251 0.000 2.714 196 N HA -0.259 4.479 4.740 -0.002 0.000 0.250 196 N C -0.815 174.785 175.510 0.151 0.000 1.117 196 N CA 0.875 54.072 53.050 0.246 0.000 0.719 196 N CB -1.152 37.579 38.487 0.406 0.000 1.081 196 N HN 0.222 nan 8.380 nan 0.000 0.557 197 K N 0.445 120.902 120.400 0.095 0.000 2.473 197 K HA 0.038 4.356 4.320 -0.002 0.000 0.277 197 K C -0.798 175.776 176.600 -0.043 0.000 1.052 197 K CA 0.915 57.202 56.287 -0.000 0.000 1.114 197 K CB 0.072 32.516 32.500 -0.094 0.000 0.869 197 K HN 0.206 nan 8.250 nan 0.000 0.481 198 T N 5.662 120.201 114.554 -0.025 0.000 2.861 198 T HA 0.514 4.862 4.350 -0.002 0.000 0.287 198 T C -0.671 174.007 174.700 -0.036 0.000 1.003 198 T CA -0.774 61.315 62.100 -0.018 0.000 0.977 198 T CB 0.624 69.528 68.868 0.059 0.000 0.996 198 T HN 0.407 nan 8.240 nan 0.000 0.448 199 L N 2.151 123.345 121.223 -0.049 0.000 2.342 199 L HA 0.567 4.906 4.340 -0.002 0.000 0.271 199 L C 0.201 177.078 176.870 0.011 0.000 1.008 199 L CA -1.258 53.570 54.840 -0.019 0.000 0.818 199 L CB 1.667 43.700 42.059 -0.043 0.000 1.296 199 L HN 0.381 nan 8.230 nan 0.000 0.427 200 K N 0.692 121.111 120.400 0.032 0.000 2.412 200 K HA 0.025 4.343 4.320 -0.002 0.000 0.284 200 K C 1.123 177.745 176.600 0.037 0.000 1.046 200 K CA 0.019 56.326 56.287 0.034 0.000 0.999 200 K CB 1.008 33.531 32.500 0.038 0.000 0.941 200 K HN 0.758 nan 8.250 nan 0.000 0.474 201 S N 2.167 117.886 115.700 0.031 0.000 2.419 201 S HA -0.152 4.316 4.470 -0.002 0.000 0.233 201 S C 1.231 175.859 174.600 0.046 0.000 1.016 201 S CA 1.479 59.700 58.200 0.036 0.000 0.974 201 S CB -0.108 63.106 63.200 0.025 0.000 0.786 201 S HN 0.753 nan 8.310 nan 0.000 0.492 202 D N 0.662 121.086 120.400 0.041 0.000 2.349 202 D HA 0.002 4.641 4.640 -0.002 0.000 0.224 202 D C 0.534 176.863 176.300 0.049 0.000 1.029 202 D CA 0.296 54.322 54.000 0.043 0.000 0.879 202 D CB -0.506 40.315 40.800 0.035 0.000 0.906 202 D HN 0.293 nan 8.370 nan 0.000 0.528 203 D N 0.267 120.700 120.400 0.055 0.000 2.355 203 D HA 0.122 4.761 4.640 -0.002 0.000 0.218 203 D C 0.485 176.829 176.300 0.075 0.000 1.004 203 D CA 0.024 54.060 54.000 0.061 0.000 0.880 203 D CB 0.348 41.186 40.800 0.064 0.000 0.911 203 D HN 0.357 nan 8.370 nan 0.000 0.528 204 I N 0.807 121.430 120.570 0.089 0.000 2.416 204 I HA 0.016 4.184 4.170 -0.002 0.000 0.288 204 I C 1.516 177.676 176.117 0.072 0.000 1.051 204 I CA -0.114 61.251 61.300 0.107 0.000 1.375 204 I CB 1.620 39.717 38.000 0.161 0.000 1.407 204 I HN -0.256 nan 8.210 nan 0.000 0.516 205 S N 4.090 119.807 115.700 0.029 0.000 2.335 205 S HA -0.055 4.414 4.470 -0.002 0.000 0.217 205 S C 0.133 174.793 174.600 0.100 0.000 1.032 205 S CA 1.133 59.357 58.200 0.040 0.000 0.985 205 S CB -0.161 63.040 63.200 0.002 0.000 0.896 205 S HN 0.889 nan 8.310 nan 0.000 0.445 206 H N -2.323 116.782 119.070 0.059 0.000 2.887 206 H HA 0.645 5.200 4.556 -0.002 0.000 0.290 206 H C -1.581 173.743 175.328 -0.006 0.000 1.429 206 H CA -1.045 55.020 56.048 0.027 0.000 1.137 206 H CB 0.197 29.973 29.762 0.023 0.000 1.824 206 H HN 0.069 nan 8.280 nan 0.000 0.520 207 I N 1.125 121.754 120.570 0.099 0.000 2.474 207 I HA 0.304 4.472 4.170 -0.002 0.000 0.294 207 I C -0.927 175.266 176.117 0.126 0.000 1.005 207 I CA -0.704 60.539 61.300 -0.096 0.000 1.113 207 I CB 1.750 39.559 38.000 -0.319 0.000 1.289 207 I HN 0.492 nan 8.210 nan 0.000 0.436 208 D N 5.803 126.267 120.400 0.107 0.000 2.344 208 D HA 0.391 5.030 4.640 -0.002 0.000 0.239 208 D C -0.791 175.582 176.300 0.121 0.000 1.064 208 D CA -0.156 53.988 54.000 0.240 0.000 0.829 208 D CB 2.629 43.605 40.800 0.293 0.000 1.129 208 D HN 0.018 nan 8.370 nan 0.000 0.506 209 V N 3.750 123.756 119.914 0.153 0.000 2.384 209 V HA 0.318 4.437 4.120 -0.002 0.000 0.287 209 V C 0.059 176.206 176.094 0.089 0.000 1.020 209 V CA -0.775 61.554 62.300 0.049 0.000 0.850 209 V CB 1.470 33.268 31.823 -0.042 0.000 0.987 209 V HN 0.383 nan 8.190 nan 0.000 0.436 210 N N 5.637 124.326 118.700 -0.018 0.000 2.443 210 N HA 0.584 5.323 4.740 -0.002 0.000 0.269 210 N C -1.175 174.109 175.510 -0.376 0.000 0.985 210 N CA -0.395 52.542 53.050 -0.189 0.000 0.921 210 N CB 2.419 40.806 38.487 -0.167 0.000 1.195 210 N HN 0.481 nan 8.380 nan 0.000 0.492 211 L N 2.306 123.205 121.223 -0.540 0.000 2.330 211 L HA 0.595 4.934 4.340 -0.002 0.000 0.271 211 L C -1.093 175.350 176.870 -0.711 0.000 1.013 211 L CA -0.876 53.697 54.840 -0.446 0.000 0.816 211 L CB 1.051 42.903 42.059 -0.346 0.000 1.287 211 L HN 0.404 nan 8.230 nan 0.000 0.435 212 Y N -1.059 119.253 120.300 0.019 0.000 2.504 212 Y HA 0.390 4.939 4.550 -0.002 0.000 0.344 212 Y C 0.354 176.273 175.900 0.030 0.000 1.023 212 Y CA -1.036 57.077 58.100 0.022 0.000 1.020 212 Y CB 2.220 40.694 38.460 0.023 0.000 1.282 212 Y HN 0.566 nan 8.280 nan 0.000 0.454 213 T N -0.738 113.917 114.554 0.168 0.000 2.913 213 T HA 0.517 4.866 4.350 -0.002 0.000 0.287 213 T C -0.520 174.230 174.700 0.083 0.000 1.008 213 T CA -0.933 61.228 62.100 0.101 0.000 1.067 213 T CB 1.471 70.383 68.868 0.073 0.000 0.996 213 T HN 0.634 nan 8.240 nan 0.000 0.513 214 K N 2.174 122.598 120.400 0.041 0.000 2.646 214 K HA 0.299 4.618 4.320 -0.002 0.000 0.210 214 K C -0.503 176.100 176.600 0.004 0.000 1.020 214 K CA -0.649 55.648 56.287 0.017 0.000 1.040 214 K CB 0.325 32.823 32.500 -0.003 0.000 1.253 214 K HN 0.835 nan 8.250 nan 0.000 0.532 215 K N 0.000 120.407 120.400 0.012 0.000 2.780 215 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 215 K CA 0.000 56.303 56.287 0.026 0.000 0.838 215 K CB 0.000 32.511 32.500 0.018 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543