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 1bjy_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALXXXXXX XXXNLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 R N 0.020 120.492 120.500 -0.047 0.000 2.490 3 R HA 0.556 4.896 4.340 -0.001 0.000 0.278 3 R C -1.416 174.826 176.300 -0.096 0.000 1.069 3 R CA -0.324 55.741 56.100 -0.058 0.000 1.080 3 R CB 0.166 30.444 30.300 -0.038 0.000 1.030 3 R HN 0.404 nan 8.270 nan 0.000 0.491 4 L N 5.421 126.555 121.223 -0.149 0.000 2.556 4 L HA 0.287 4.626 4.340 -0.001 0.000 0.243 4 L C -1.035 175.676 176.870 -0.265 0.000 1.331 4 L CA -0.428 54.225 54.840 -0.311 0.000 0.927 4 L CB 0.397 42.096 42.059 -0.599 0.000 1.219 4 L HN 0.663 nan 8.230 nan 0.000 0.490 5 N N -0.831 117.808 118.700 -0.103 0.000 2.531 5 N HA 0.397 5.136 4.740 -0.001 0.000 0.290 5 N C 0.980 176.486 175.510 -0.005 0.000 1.257 5 N CA -0.952 52.098 53.050 0.000 0.000 0.863 5 N CB 0.965 39.464 38.487 0.020 0.000 1.320 5 N HN 0.133 nan 8.380 nan 0.000 0.538 6 R N 0.019 120.539 120.500 0.033 0.000 2.112 6 R HA -0.244 4.096 4.340 -0.001 0.000 0.242 6 R C 1.511 177.810 176.300 -0.001 0.000 1.137 6 R CA 2.163 58.276 56.100 0.021 0.000 0.944 6 R CB -0.241 30.073 30.300 0.023 0.000 0.857 6 R HN 0.837 nan 8.270 nan 0.000 0.435 7 E N -0.422 119.777 120.200 -0.003 0.000 2.058 7 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 7 E C 1.802 178.394 176.600 -0.013 0.000 0.997 7 E CA 1.904 58.300 56.400 -0.007 0.000 0.801 7 E CB 0.019 29.718 29.700 -0.003 0.000 0.746 7 E HN 0.340 nan 8.360 nan 0.000 0.450 8 S N -0.161 115.526 115.700 -0.021 0.000 2.402 8 S HA -0.100 4.369 4.470 -0.001 0.000 0.229 8 S C 2.025 176.605 174.600 -0.033 0.000 1.021 8 S CA 0.838 59.022 58.200 -0.027 0.000 0.974 8 S CB -0.007 63.170 63.200 -0.038 0.000 0.800 8 S HN 0.120 nan 8.310 nan 0.000 0.484 9 V N 2.198 122.087 119.914 -0.042 0.000 2.261 9 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 9 V C 2.090 178.168 176.094 -0.026 0.000 1.047 9 V CA 1.605 63.883 62.300 -0.037 0.000 1.015 9 V CB -0.574 31.232 31.823 -0.030 0.000 0.642 9 V HN 0.449 nan 8.190 nan 0.000 0.446 10 I N -0.040 120.515 120.570 -0.025 0.000 2.252 10 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 10 I C 2.286 178.380 176.117 -0.038 0.000 1.102 10 I CA 1.398 62.677 61.300 -0.034 0.000 1.385 10 I CB -0.477 37.504 38.000 -0.032 0.000 1.064 10 I HN 0.333 nan 8.210 nan 0.000 0.414 11 D N 1.253 121.641 120.400 -0.019 0.000 2.104 11 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 11 D C 2.272 178.568 176.300 -0.006 0.000 0.994 11 D CA 1.681 55.679 54.000 -0.003 0.000 0.830 11 D CB -0.269 40.538 40.800 0.012 0.000 0.959 11 D HN 0.345 nan 8.370 nan 0.000 0.452 12 A N 1.121 123.934 122.820 -0.011 0.000 1.908 12 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 12 A C 2.334 179.910 177.584 -0.013 0.000 1.181 12 A CA 2.479 54.511 52.037 -0.008 0.000 0.627 12 A CB -0.781 18.212 19.000 -0.012 0.000 0.818 12 A HN 0.251 nan 8.150 nan 0.000 0.445 13 A N -1.041 121.763 122.820 -0.027 0.000 1.933 13 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 13 A C 2.026 179.571 177.584 -0.065 0.000 1.175 13 A CA 1.647 53.661 52.037 -0.037 0.000 0.628 13 A CB -0.451 18.524 19.000 -0.041 0.000 0.814 13 A HN 0.399 nan 8.150 nan 0.000 0.444 14 L N -0.357 120.806 121.223 -0.101 0.000 2.072 14 L HA -0.091 4.249 4.340 -0.001 0.000 0.205 14 L C 2.388 179.244 176.870 -0.024 0.000 1.079 14 L CA 2.224 56.950 54.840 -0.190 0.000 0.752 14 L CB -0.706 41.171 42.059 -0.303 0.000 0.906 14 L HN 0.631 nan 8.230 nan 0.000 0.436 15 E N -0.700 119.516 120.200 0.026 0.000 2.072 15 E HA -0.252 4.097 4.350 -0.001 0.000 0.191 15 E C 2.207 178.830 176.600 0.039 0.000 0.985 15 E CA 0.978 57.414 56.400 0.059 0.000 0.801 15 E CB -0.092 29.635 29.700 0.045 0.000 0.750 15 E HN 0.278 nan 8.360 nan 0.000 0.452 16 L N 0.759 121.992 121.223 0.016 0.000 2.093 16 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 16 L C 2.217 179.095 176.870 0.013 0.000 1.085 16 L CA 1.216 56.063 54.840 0.011 0.000 0.755 16 L CB -0.517 41.543 42.059 0.003 0.000 0.904 16 L HN 0.289 nan 8.230 nan 0.000 0.435 17 L N -0.170 121.057 121.223 0.007 0.000 2.046 17 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 17 L C 2.144 179.040 176.870 0.044 0.000 1.077 17 L CA 1.743 56.590 54.840 0.012 0.000 0.747 17 L CB -0.944 41.105 42.059 -0.017 0.000 0.896 17 L HN 0.322 nan 8.230 nan 0.000 0.432 18 N N -0.148 118.600 118.700 0.080 0.000 2.443 18 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 18 N C 1.589 177.125 175.510 0.043 0.000 1.037 18 N CA 1.258 54.361 53.050 0.088 0.000 0.896 18 N CB 0.035 38.597 38.487 0.124 0.000 0.959 18 N HN 0.618 nan 8.380 nan 0.000 0.442 19 E N -1.465 118.755 120.200 0.032 0.000 2.162 19 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 19 E C 1.248 177.855 176.600 0.011 0.000 0.953 19 E CA 1.109 57.520 56.400 0.018 0.000 0.849 19 E CB 0.204 29.913 29.700 0.015 0.000 0.810 19 E HN 0.366 nan 8.360 nan 0.000 0.470 20 T N -1.886 112.675 114.554 0.010 0.000 3.044 20 T HA 0.415 4.764 4.350 -0.001 0.000 0.260 20 T C 0.947 175.648 174.700 0.003 0.000 1.019 20 T CA -0.013 62.090 62.100 0.005 0.000 0.921 20 T CB 0.715 69.585 68.868 0.004 0.000 1.053 20 T HN 0.278 nan 8.240 nan 0.000 0.533 21 G N 1.682 110.486 108.800 0.007 0.000 2.855 21 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.352 21 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.352 21 G C 0.474 175.375 174.900 0.002 0.000 1.415 21 G CA -0.190 44.913 45.100 0.005 0.000 0.871 21 G HN 0.485 nan 8.290 nan 0.000 0.543 22 I N -0.209 120.361 120.570 0.000 0.000 2.454 22 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 22 I C 2.013 178.128 176.117 -0.002 0.000 1.156 22 I CA 2.249 63.548 61.300 -0.001 0.000 1.433 22 I CB -0.165 37.834 38.000 -0.001 0.000 1.082 22 I HN 0.591 nan 8.210 nan 0.000 0.432 23 D N 0.507 120.905 120.400 -0.004 0.000 2.162 23 D HA -0.073 4.567 4.640 -0.001 0.000 0.203 23 D C 1.999 178.298 176.300 -0.002 0.000 0.967 23 D CA 1.405 55.402 54.000 -0.004 0.000 0.840 23 D CB -0.240 40.556 40.800 -0.007 0.000 0.972 23 D HN 0.502 nan 8.370 nan 0.000 0.482 24 G N 0.818 109.617 108.800 -0.002 0.000 2.679 24 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.212 24 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.212 24 G C 0.725 175.627 174.900 0.002 0.000 1.137 24 G CA -0.207 44.893 45.100 0.000 0.000 0.787 24 G HN 0.135 nan 8.290 nan 0.000 0.534 25 L N 3.026 124.250 121.223 0.002 0.000 2.325 25 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 25 L C 0.320 177.193 176.870 0.005 0.000 1.089 25 L CA -0.018 54.823 54.840 0.002 0.000 0.836 25 L CB 0.579 42.637 42.059 -0.002 0.000 1.184 25 L HN 0.072 nan 8.230 nan 0.000 0.444 26 T N -0.722 113.837 114.554 0.008 0.000 2.906 26 T HA 0.348 4.697 4.350 -0.001 0.000 0.295 26 T C 1.166 175.878 174.700 0.019 0.000 1.061 26 T CA -0.061 62.047 62.100 0.013 0.000 1.000 26 T CB 1.345 70.220 68.868 0.012 0.000 1.103 26 T HN 0.609 nan 8.240 nan 0.000 0.486 27 T N 0.073 114.644 114.554 0.028 0.000 2.699 27 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 27 T C 1.847 176.569 174.700 0.038 0.000 1.036 27 T CA 1.391 63.516 62.100 0.041 0.000 1.147 27 T CB -0.521 68.381 68.868 0.057 0.000 0.862 27 T HN 0.743 nan 8.240 nan 0.000 0.446 28 R N 1.577 122.095 120.500 0.030 0.000 2.083 28 R HA -0.100 4.239 4.340 -0.001 0.000 0.237 28 R C 2.490 178.802 176.300 0.020 0.000 1.137 28 R CA 1.682 57.797 56.100 0.025 0.000 0.951 28 R CB -0.197 30.113 30.300 0.018 0.000 0.851 28 R HN 0.458 nan 8.270 nan 0.000 0.434 29 K N 0.373 120.783 120.400 0.016 0.000 2.211 29 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 29 K C 2.115 178.722 176.600 0.012 0.000 1.050 29 K CA 0.863 57.157 56.287 0.012 0.000 0.945 29 K CB -0.083 32.423 32.500 0.009 0.000 0.732 29 K HN 0.266 nan 8.250 nan 0.000 0.451 30 L N 0.624 121.857 121.223 0.016 0.000 2.044 30 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 30 L C 2.426 179.305 176.870 0.016 0.000 1.075 30 L CA 1.077 55.925 54.840 0.014 0.000 0.747 30 L CB -0.445 41.624 42.059 0.017 0.000 0.903 30 L HN 0.175 nan 8.230 nan 0.000 0.435 31 A N -0.409 122.427 122.820 0.026 0.000 1.917 31 A HA -0.314 4.005 4.320 -0.001 0.000 0.219 31 A C 2.067 179.661 177.584 0.018 0.000 1.182 31 A CA 2.045 54.100 52.037 0.029 0.000 0.633 31 A CB -0.580 18.444 19.000 0.040 0.000 0.819 31 A HN 0.619 nan 8.150 nan 0.000 0.448 32 Q N -0.944 118.864 119.800 0.015 0.000 2.050 32 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 32 Q C 2.263 178.266 176.000 0.006 0.000 0.980 32 Q CA 1.644 57.453 55.803 0.010 0.000 0.840 32 Q CB -0.218 28.525 28.738 0.009 0.000 0.898 32 Q HN 0.710 nan 8.270 nan 0.000 0.424 33 K N 0.813 121.216 120.400 0.006 0.000 2.147 33 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 33 K C 1.798 178.397 176.600 -0.001 0.000 1.049 33 K CA 0.837 57.125 56.287 0.003 0.000 0.936 33 K CB 0.052 32.554 32.500 0.004 0.000 0.722 33 K HN 0.181 nan 8.250 nan 0.000 0.446 34 L N -0.425 120.797 121.223 -0.003 0.000 2.492 34 L HA 0.084 4.423 4.340 -0.001 0.000 0.223 34 L C 0.751 177.615 176.870 -0.011 0.000 1.132 34 L CA 0.501 55.335 54.840 -0.011 0.000 0.850 34 L CB 0.180 42.228 42.059 -0.019 0.000 0.966 34 L HN 0.496 nan 8.230 nan 0.000 0.454 35 G N 1.665 110.463 108.800 -0.004 0.000 2.291 35 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.271 35 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.271 35 G C -0.122 174.777 174.900 -0.001 0.000 1.099 35 G CA 0.448 45.547 45.100 -0.003 0.000 0.919 35 G HN 0.435 nan 8.290 nan 0.000 0.496 36 I N -4.778 115.796 120.570 0.006 0.000 3.279 36 I HA 0.877 5.046 4.170 -0.001 0.000 0.315 36 I C -0.364 175.767 176.117 0.023 0.000 1.187 36 I CA -1.697 59.611 61.300 0.013 0.000 0.953 36 I CB 1.617 39.627 38.000 0.017 0.000 1.279 36 I HN -0.107 nan 8.210 nan 0.000 0.465 37 E N 1.453 121.671 120.200 0.030 0.000 2.283 37 E HA 0.245 4.594 4.350 -0.001 0.000 0.267 37 E C 0.112 176.747 176.600 0.058 0.000 1.045 37 E CA -0.510 55.911 56.400 0.035 0.000 0.884 37 E CB 1.388 31.106 29.700 0.029 0.000 1.106 37 E HN 0.647 nan 8.360 nan 0.000 0.408 38 Q N 0.470 120.304 119.800 0.056 0.000 2.124 38 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 38 Q C -0.811 175.261 176.000 0.120 0.000 0.977 38 Q CA 1.517 57.367 55.803 0.079 0.000 0.850 38 Q CB -0.882 27.887 28.738 0.052 0.000 0.901 38 Q HN 0.354 nan 8.270 nan 0.000 0.429 39 P HA -0.162 nan 4.420 nan 0.000 0.216 39 P C 1.192 178.627 177.300 0.226 0.000 1.153 39 P CA 1.589 64.780 63.100 0.152 0.000 0.858 39 P CB -0.142 31.611 31.700 0.089 0.000 0.789 40 T N -0.026 114.621 114.554 0.155 0.000 2.635 40 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 40 T C 1.704 176.569 174.700 0.274 0.000 1.040 40 T CA 1.256 63.448 62.100 0.153 0.000 1.156 40 T CB -1.063 67.859 68.868 0.089 0.000 0.863 40 T HN 0.009 nan 8.240 nan 0.000 0.430 41 L N 0.352 121.717 121.223 0.237 0.000 2.083 41 L HA -0.026 4.313 4.340 -0.001 0.000 0.209 41 L C 2.196 179.242 176.870 0.294 0.000 1.083 41 L CA 1.563 56.557 54.840 0.256 0.000 0.752 41 L CB -0.877 41.281 42.059 0.164 0.000 0.899 41 L HN 0.356 nan 8.230 nan 0.000 0.433 42 Y N -1.643 118.752 120.300 0.159 0.000 2.256 42 Y HA -0.310 4.240 4.550 -0.001 0.000 0.288 42 Y C 2.195 178.177 175.900 0.136 0.000 1.155 42 Y CA 1.747 59.920 58.100 0.121 0.000 1.203 42 Y CB -0.741 37.770 38.460 0.085 0.000 0.980 42 Y HN 0.397 nan 8.280 nan 0.000 0.530 43 W N 0.424 121.634 121.300 -0.151 0.000 2.374 43 W HA -0.213 4.446 4.660 -0.001 0.000 0.288 43 W C 2.213 178.490 176.519 -0.404 0.000 1.218 43 W CA 2.328 59.474 57.345 -0.332 0.000 1.245 43 W CB -0.173 29.133 29.460 -0.257 0.000 1.126 43 W HN 0.161 nan 8.180 nan 0.000 0.545 44 H N -1.595 117.626 119.070 0.251 0.000 2.344 44 H HA 0.133 4.688 4.556 -0.001 0.000 0.307 44 H C 0.079 175.398 175.328 -0.015 0.000 1.057 44 H CA 1.308 57.448 56.048 0.153 0.000 1.373 44 H CB -0.565 29.318 29.762 0.200 0.000 1.421 44 H HN -0.235 nan 8.280 nan 0.000 0.532 45 V N 2.993 122.976 119.914 0.115 0.000 2.409 45 V HA 0.140 4.259 4.120 -0.001 0.000 0.291 45 V C 0.789 176.875 176.094 -0.014 0.000 1.020 45 V CA -0.690 61.631 62.300 0.034 0.000 0.848 45 V CB 2.396 34.259 31.823 0.066 0.000 0.990 45 V HN 0.150 nan 8.190 nan 0.000 0.430 46 K N 3.178 123.536 120.400 -0.070 0.000 2.116 46 K HA 0.066 4.385 4.320 -0.001 0.000 0.203 46 K C 0.468 177.129 176.600 0.100 0.000 1.052 46 K CA 1.087 57.344 56.287 -0.050 0.000 0.952 46 K CB 0.015 32.459 32.500 -0.093 0.000 0.729 46 K HN 0.990 nan 8.250 nan 0.000 0.446 47 N N -2.107 116.629 118.700 0.060 0.000 3.227 47 N HA 0.072 4.811 4.740 -0.001 0.000 0.241 47 N C 0.065 175.597 175.510 0.037 0.000 1.480 47 N CA -0.704 52.385 53.050 0.064 0.000 0.886 47 N CB 0.994 39.516 38.487 0.059 0.000 1.406 47 N HN -0.280 nan 8.380 nan 0.000 0.514 48 K N -0.356 120.063 120.400 0.032 0.000 2.032 48 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 48 K C 1.818 178.424 176.600 0.009 0.000 1.048 48 K CA 1.571 57.870 56.287 0.019 0.000 0.927 48 K CB -0.118 32.392 32.500 0.016 0.000 0.712 48 K HN 0.466 nan 8.250 nan 0.000 0.441 49 R N 0.650 121.155 120.500 0.009 0.000 2.083 49 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 49 R C 1.970 178.268 176.300 -0.004 0.000 1.137 49 R CA 1.935 58.035 56.100 0.001 0.000 0.951 49 R CB -0.897 29.404 30.300 0.003 0.000 0.851 49 R HN 0.340 nan 8.270 nan 0.000 0.434 50 A N 0.496 123.315 122.820 -0.003 0.000 1.873 50 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 50 A C 2.111 179.688 177.584 -0.011 0.000 1.193 50 A CA 1.771 53.801 52.037 -0.011 0.000 0.629 50 A CB -0.937 18.055 19.000 -0.014 0.000 0.826 50 A HN 0.378 nan 8.150 nan 0.000 0.447 51 L N -0.171 121.050 121.223 -0.004 0.000 1.989 51 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 51 L C 2.413 179.274 176.870 -0.014 0.000 1.071 51 L CA 1.912 56.748 54.840 -0.006 0.000 0.749 51 L CB -0.552 41.507 42.059 0.001 0.000 0.890 51 L HN 0.439 nan 8.230 nan 0.000 0.431 52 L N -0.636 120.579 121.223 -0.013 0.000 2.079 52 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 52 L C 2.292 179.151 176.870 -0.018 0.000 1.081 52 L CA 1.403 56.233 54.840 -0.016 0.000 0.752 52 L CB -0.975 41.077 42.059 -0.011 0.000 0.896 52 L HN 0.345 nan 8.230 nan 0.000 0.433 53 D N 0.300 120.688 120.400 -0.019 0.000 2.097 53 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 53 D C 2.257 178.546 176.300 -0.019 0.000 0.989 53 D CA 1.595 55.581 54.000 -0.023 0.000 0.827 53 D CB -0.111 40.675 40.800 -0.023 0.000 0.966 53 D HN 0.323 nan 8.370 nan 0.000 0.456 54 A N 0.572 123.380 122.820 -0.020 0.000 1.908 54 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 54 A C 2.188 179.761 177.584 -0.019 0.000 1.181 54 A CA 1.033 53.059 52.037 -0.020 0.000 0.627 54 A CB -0.681 18.306 19.000 -0.020 0.000 0.818 54 A HN 0.147 nan 8.150 nan 0.000 0.445 55 L N -0.480 120.727 121.223 -0.026 0.000 2.046 55 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 55 L C 2.968 179.835 176.870 -0.005 0.000 1.077 55 L CA 1.810 56.625 54.840 -0.041 0.000 0.747 55 L CB -0.903 41.120 42.059 -0.059 0.000 0.896 55 L HN 0.403 nan 8.230 nan 0.000 0.432 56 A N -0.976 121.855 122.820 0.018 0.000 1.865 56 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 56 A C 2.330 179.978 177.584 0.107 0.000 1.191 56 A CA 2.168 54.249 52.037 0.072 0.000 0.623 56 A CB -1.042 17.963 19.000 0.007 0.000 0.826 56 A HN 0.216 nan 8.150 nan 0.000 0.444 57 V N 0.177 120.125 119.914 0.056 0.000 2.343 57 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 57 V C 2.563 178.695 176.094 0.063 0.000 1.051 57 V CA 2.121 64.456 62.300 0.059 0.000 1.036 57 V CB -0.782 31.049 31.823 0.013 0.000 0.654 57 V HN 0.498 nan 8.190 nan 0.000 0.451 58 E N -0.020 120.202 120.200 0.036 0.000 2.072 58 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 58 E C 2.199 178.832 176.600 0.054 0.000 0.985 58 E CA 1.151 57.563 56.400 0.021 0.000 0.801 58 E CB -0.247 29.445 29.700 -0.014 0.000 0.750 58 E HN 0.576 nan 8.360 nan 0.000 0.452 59 I N 0.914 121.544 120.570 0.100 0.000 2.163 59 I HA -0.294 3.875 4.170 -0.001 0.000 0.243 59 I C 2.482 178.759 176.117 0.267 0.000 1.085 59 I CA 0.963 62.409 61.300 0.243 0.000 1.347 59 I CB -0.262 37.868 38.000 0.217 0.000 1.044 59 I HN 0.067 nan 8.210 nan 0.000 0.408 60 L N 0.379 121.737 121.223 0.225 0.000 1.988 60 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 60 L C 2.888 179.871 176.870 0.188 0.000 1.071 60 L CA 1.464 56.464 54.840 0.268 0.000 0.744 60 L CB -0.832 41.403 42.059 0.293 0.000 0.893 60 L HN 0.234 nan 8.230 nan 0.000 0.433 61 A N -0.004 122.879 122.820 0.105 0.000 1.986 61 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 61 A C 2.320 179.877 177.584 -0.045 0.000 1.171 61 A CA 1.817 53.874 52.037 0.034 0.000 0.640 61 A CB -0.506 18.501 19.000 0.012 0.000 0.811 61 A HN 0.372 nan 8.150 nan 0.000 0.451 62 R N -2.423 117.990 120.500 -0.145 0.000 2.210 62 R HA 0.091 4.430 4.340 -0.001 0.000 0.203 62 R C 1.200 177.114 176.300 -0.644 0.000 1.010 62 R CA 1.020 56.874 56.100 -0.410 0.000 1.008 62 R CB 0.083 30.055 30.300 -0.547 0.000 0.923 62 R HN 0.679 nan 8.270 nan 0.000 0.469 63 H N -3.165 115.991 119.070 0.142 0.000 3.436 63 H HA 0.062 4.617 4.556 -0.001 0.000 0.244 63 H C -0.066 175.369 175.328 0.179 0.000 1.009 63 H CA -0.094 56.035 56.048 0.135 0.000 1.129 63 H CB 0.117 29.956 29.762 0.129 0.000 1.473 63 H HN 0.058 nan 8.280 nan 0.000 0.510 64 H N 3.575 122.754 119.070 0.181 0.000 3.092 64 H HA 0.096 4.652 4.556 -0.001 0.000 0.263 64 H C 0.083 175.495 175.328 0.140 0.000 1.611 64 H CA -0.502 55.658 56.048 0.186 0.000 1.457 64 H CB -0.163 29.733 29.762 0.224 0.000 1.731 64 H HN 0.346 nan 8.280 nan 0.000 0.532 65 D N 1.615 122.020 120.400 0.008 0.000 2.240 65 D HA -0.132 4.507 4.640 -0.001 0.000 0.206 65 D C 0.322 176.540 176.300 -0.136 0.000 0.963 65 D CA 0.240 54.194 54.000 -0.076 0.000 0.863 65 D CB -0.416 40.382 40.800 -0.002 0.000 0.973 65 D HN 0.406 nan 8.370 nan 0.000 0.501 66 Y N 1.686 121.913 120.300 -0.121 0.000 2.603 66 Y HA 0.229 4.778 4.550 -0.001 0.000 0.341 66 Y C 0.856 176.694 175.900 -0.102 0.000 1.272 66 Y CA -0.810 57.261 58.100 -0.048 0.000 1.891 66 Y CB -0.142 38.346 38.460 0.047 0.000 1.910 66 Y HN 0.051 nan 8.280 nan 0.000 0.432 67 S N 1.166 116.796 115.700 -0.117 0.000 2.505 67 S HA 0.322 4.791 4.470 -0.001 0.000 0.216 67 S C 0.047 174.756 174.600 0.181 0.000 1.018 67 S CA -0.160 58.040 58.200 0.000 0.000 0.911 67 S CB 0.458 63.547 63.200 -0.185 0.000 0.818 67 S HN 0.329 nan 8.310 nan 0.000 0.497 68 L N 2.685 123.908 121.223 -0.000 0.000 2.354 68 L HA 0.566 4.906 4.340 -0.001 0.000 0.269 68 L C -2.660 173.984 176.870 -0.377 0.000 1.005 68 L CA -2.662 52.047 54.840 -0.217 0.000 0.819 68 L CB 2.235 44.160 42.059 -0.224 0.000 1.311 68 L HN -0.053 nan 8.230 nan 0.000 0.423 69 P HA 0.108 nan 4.420 nan 0.000 0.269 69 P C -0.651 176.450 177.300 -0.332 0.000 1.209 69 P CA -0.245 62.381 63.100 -0.791 0.000 0.776 69 P CB 1.071 31.718 31.700 -1.754 0.000 0.876 70 A N 2.679 125.459 122.820 -0.067 0.000 2.296 70 A HA 0.505 4.825 4.320 -0.001 0.000 0.264 70 A C 0.479 178.051 177.584 -0.020 0.000 1.097 70 A CA -0.206 51.812 52.037 -0.031 0.000 0.811 70 A CB -0.411 18.645 19.000 0.095 0.000 1.072 70 A HN 0.621 nan 8.150 nan 0.000 0.495 71 A N -0.441 122.378 122.820 -0.002 0.000 2.484 71 A HA 0.482 4.801 4.320 -0.001 0.000 0.268 71 A C 1.502 179.123 177.584 0.061 0.000 1.114 71 A CA 0.659 52.710 52.037 0.024 0.000 0.780 71 A CB -1.220 17.789 19.000 0.014 0.000 1.061 71 A HN 2.706 nan 8.150 nan 0.000 0.505 72 G N 1.601 110.457 108.800 0.092 0.000 2.184 72 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 72 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 72 G C 0.229 175.215 174.900 0.143 0.000 0.975 72 G CA 0.587 45.753 45.100 0.110 0.000 0.642 72 G HN 1.102 nan 8.290 nan 0.000 0.536 73 E N 1.426 121.727 120.200 0.168 0.000 2.392 73 E HA 0.449 4.798 4.350 -0.001 0.000 0.264 73 E C 1.226 178.012 176.600 0.310 0.000 1.024 73 E CA 0.200 56.721 56.400 0.202 0.000 0.903 73 E CB 0.321 30.140 29.700 0.199 0.000 0.963 73 E HN 0.555 nan 8.360 nan 0.000 0.432 74 S N 4.859 120.691 115.700 0.221 0.000 2.579 74 S HA -0.038 4.431 4.470 -0.001 0.000 0.275 74 S C 1.287 176.105 174.600 0.363 0.000 1.345 74 S CA -0.419 57.893 58.200 0.186 0.000 1.031 74 S CB 0.354 63.549 63.200 -0.009 0.000 0.892 74 S HN 0.834 nan 8.310 nan 0.000 0.529 75 W N 1.421 122.938 121.300 0.361 0.000 2.392 75 W HA -0.147 4.512 4.660 -0.002 0.000 0.279 75 W C 0.934 177.680 176.519 0.378 0.000 1.225 75 W CA 0.975 58.612 57.345 0.488 0.000 1.233 75 W CB -1.080 28.546 29.460 0.277 0.000 1.122 75 W HN 0.622 nan 8.180 nan 0.000 0.561 76 Q N 1.516 121.021 119.800 -0.492 0.000 2.079 76 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 76 Q C 2.660 178.601 176.000 -0.100 0.000 0.974 76 Q CA 2.767 58.278 55.803 -0.487 0.000 0.840 76 Q CB -0.929 27.417 28.738 -0.654 0.000 0.898 76 Q HN 0.211 nan 8.270 nan 0.000 0.430 77 S N -0.726 114.956 115.700 -0.030 0.000 2.383 77 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 77 S C 1.533 176.166 174.600 0.055 0.000 1.026 77 S CA 0.661 58.863 58.200 0.004 0.000 0.981 77 S CB -0.290 62.931 63.200 0.035 0.000 0.818 77 S HN 0.433 nan 8.310 nan 0.000 0.472 78 F N 2.433 122.424 119.950 0.070 0.000 2.084 78 F HA 0.047 4.574 4.527 -0.001 0.000 0.296 78 F C 1.793 177.632 175.800 0.066 0.000 1.111 78 F CA 1.353 59.390 58.000 0.062 0.000 1.224 78 F CB -0.760 38.296 39.000 0.093 0.000 0.991 78 F HN 0.154 nan 8.300 nan 0.000 0.471 79 L N 0.684 121.855 121.223 -0.086 0.000 2.079 79 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 79 L C 2.732 179.510 176.870 -0.152 0.000 1.081 79 L CA 2.067 56.807 54.840 -0.165 0.000 0.752 79 L CB -0.803 41.341 42.059 0.142 0.000 0.896 79 L HN 0.271 nan 8.230 nan 0.000 0.433 80 R N -0.477 119.958 120.500 -0.108 0.000 2.153 80 R HA -0.070 4.269 4.340 -0.001 0.000 0.218 80 R C 1.819 178.034 176.300 -0.143 0.000 1.072 80 R CA 1.107 57.151 56.100 -0.092 0.000 0.990 80 R CB -0.348 29.904 30.300 -0.080 0.000 0.889 80 R HN 0.324 nan 8.270 nan 0.000 0.452 81 N N 1.172 119.688 118.700 -0.306 0.000 2.171 81 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 81 N C 1.325 176.646 175.510 -0.314 0.000 1.021 81 N CA 1.190 53.944 53.050 -0.492 0.000 0.854 81 N CB -0.465 37.281 38.487 -1.236 0.000 0.994 81 N HN 0.438 nan 8.380 nan 0.000 0.426 82 N N 1.177 119.675 118.700 -0.336 0.000 2.120 82 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 82 N C 1.548 177.107 175.510 0.082 0.000 1.024 82 N CA 1.168 54.143 53.050 -0.126 0.000 0.852 82 N CB 0.128 38.249 38.487 -0.610 0.000 1.003 82 N HN 0.133 nan 8.380 nan 0.000 0.424 83 A N 1.218 124.071 122.820 0.056 0.000 1.898 83 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 83 A C 2.321 180.104 177.584 0.331 0.000 1.181 83 A CA 0.944 53.135 52.037 0.257 0.000 0.620 83 A CB -0.411 18.770 19.000 0.302 0.000 0.819 83 A HN 0.312 nan 8.150 nan 0.000 0.442 84 M N -0.850 118.900 119.600 0.249 0.000 2.117 84 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 84 M C 2.524 178.921 176.300 0.163 0.000 1.065 84 M CA 1.782 57.212 55.300 0.216 0.000 1.114 84 M CB -0.358 32.330 32.600 0.146 0.000 1.361 84 M HN 0.507 nan 8.290 nan 0.000 0.408 85 S N 0.060 115.894 115.700 0.223 0.000 2.402 85 S HA -0.132 4.337 4.470 -0.001 0.000 0.229 85 S C 1.697 176.537 174.600 0.400 0.000 1.021 85 S CA 0.874 59.265 58.200 0.318 0.000 0.974 85 S CB -0.280 63.160 63.200 0.401 0.000 0.800 85 S HN 0.422 nan 8.310 nan 0.000 0.484 86 F N 2.803 122.815 119.950 0.103 0.000 2.084 86 F HA 0.140 4.666 4.527 -0.001 0.000 0.296 86 F C 2.378 178.099 175.800 -0.132 0.000 1.111 86 F CA 1.661 59.559 58.000 -0.170 0.000 1.224 86 F CB -0.934 37.924 39.000 -0.236 0.000 0.991 86 F HN 0.172 nan 8.300 nan 0.000 0.471 87 R N 0.069 120.463 120.500 -0.177 0.000 2.083 87 R HA -0.247 4.092 4.340 -0.001 0.000 0.237 87 R C 2.432 178.562 176.300 -0.283 0.000 1.137 87 R CA 1.859 57.722 56.100 -0.395 0.000 0.951 87 R CB -0.394 29.573 30.300 -0.554 0.000 0.851 87 R HN 0.110 nan 8.270 nan 0.000 0.434 88 R N 0.400 120.819 120.500 -0.136 0.000 2.094 88 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 88 R C 2.097 178.351 176.300 -0.076 0.000 1.137 88 R CA 2.196 58.248 56.100 -0.080 0.000 0.943 88 R CB -0.821 29.487 30.300 0.014 0.000 0.850 88 R HN 0.421 nan 8.270 nan 0.000 0.433 89 A N 0.033 122.850 122.820 -0.004 0.000 1.933 89 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 89 A C 2.239 179.797 177.584 -0.043 0.000 1.175 89 A CA 1.470 53.542 52.037 0.059 0.000 0.628 89 A CB -0.559 18.557 19.000 0.194 0.000 0.814 89 A HN 0.361 nan 8.150 nan 0.000 0.444 90 L N -0.897 120.200 121.223 -0.210 0.000 2.291 90 L HA -0.056 4.283 4.340 -0.001 0.000 0.214 90 L C 2.095 178.868 176.870 -0.160 0.000 1.120 90 L CA 0.580 55.278 54.840 -0.236 0.000 0.799 90 L CB -0.302 41.480 42.059 -0.462 0.000 0.925 90 L HN 0.357 nan 8.230 nan 0.000 0.446 91 L N -1.017 120.097 121.223 -0.181 0.000 2.509 91 L HA -0.007 4.332 4.340 -0.001 0.000 0.222 91 L C 2.528 179.285 176.870 -0.188 0.000 1.123 91 L CA 0.237 54.976 54.840 -0.168 0.000 0.856 91 L CB -0.270 41.681 42.059 -0.180 0.000 0.985 91 L HN 0.169 nan 8.230 nan 0.000 0.456 92 R N -0.372 119.975 120.500 -0.255 0.000 2.189 92 R HA -0.085 4.254 4.340 -0.001 0.000 0.223 92 R C -0.483 175.425 176.300 -0.654 0.000 1.092 92 R CA 0.887 56.688 56.100 -0.497 0.000 0.989 92 R CB 0.253 30.102 30.300 -0.753 0.000 0.876 92 R HN 0.147 nan 8.270 nan 0.000 0.457 93 Y N -0.516 119.723 120.300 -0.103 0.000 2.462 93 Y HA 0.342 4.891 4.550 -0.001 0.000 0.346 93 Y C -0.155 175.709 175.900 -0.060 0.000 0.976 93 Y CA -1.239 56.821 58.100 -0.066 0.000 1.044 93 Y CB 0.983 39.422 38.460 -0.036 0.000 1.230 93 Y HN -0.225 nan 8.280 nan 0.000 0.455 94 R N 2.720 123.277 120.500 0.094 0.000 2.504 94 R HA -0.102 4.238 4.340 -0.001 0.000 0.291 94 R C -0.245 176.080 176.300 0.042 0.000 0.974 94 R CA 1.147 57.270 56.100 0.039 0.000 1.077 94 R CB -0.133 30.187 30.300 0.034 0.000 0.926 94 R HN 0.948 nan 8.270 nan 0.000 0.407 95 D N 2.251 122.656 120.400 0.009 0.000 2.983 95 D HA -0.191 4.449 4.640 -0.001 0.000 0.225 95 D C 1.077 177.385 176.300 0.014 0.000 1.174 95 D CA 1.301 55.303 54.000 0.002 0.000 0.831 95 D CB -1.005 39.796 40.800 0.002 0.000 1.104 95 D HN 0.881 nan 8.370 nan 0.000 0.421 96 G N 0.636 109.453 108.800 0.028 0.000 2.469 96 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.220 96 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.220 96 G C 1.726 176.632 174.900 0.010 0.000 1.136 96 G CA 1.724 46.850 45.100 0.044 0.000 0.759 96 G HN 0.568 nan 8.290 nan 0.000 0.562 97 A N 0.433 123.229 122.820 -0.039 0.000 1.929 97 A HA 0.109 4.429 4.320 -0.001 0.000 0.216 97 A C 2.286 179.885 177.584 0.026 0.000 1.176 97 A CA 1.698 53.706 52.037 -0.047 0.000 0.628 97 A CB -0.245 18.693 19.000 -0.104 0.000 0.816 97 A HN 0.365 nan 8.150 nan 0.000 0.444 98 K N -0.329 120.079 120.400 0.014 0.000 2.148 98 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 98 K C 1.794 178.414 176.600 0.033 0.000 1.050 98 K CA 1.170 57.469 56.287 0.020 0.000 0.942 98 K CB -0.221 32.281 32.500 0.003 0.000 0.724 98 K HN 0.313 nan 8.250 nan 0.000 0.446 99 V N 0.410 120.349 119.914 0.042 0.000 2.358 99 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 99 V C 2.138 178.266 176.094 0.057 0.000 1.047 99 V CA 1.971 64.294 62.300 0.038 0.000 1.035 99 V CB -0.494 31.350 31.823 0.036 0.000 0.658 99 V HN 0.361 nan 8.190 nan 0.000 0.452 100 H N -0.286 118.795 119.070 0.019 0.000 2.423 100 H HA 0.048 4.603 4.556 -0.001 0.000 0.297 100 H C 0.911 176.276 175.328 0.061 0.000 1.075 100 H CA 0.525 56.604 56.048 0.051 0.000 1.342 100 H CB -0.253 29.547 29.762 0.063 0.000 1.395 100 H HN 0.304 nan 8.280 nan 0.000 0.530 101 L N 0.534 121.811 121.223 0.090 0.000 2.615 101 L HA -0.043 4.296 4.340 -0.001 0.000 0.284 101 L C 1.682 178.544 176.870 -0.013 0.000 1.237 101 L CA 0.826 55.702 54.840 0.060 0.000 0.905 101 L CB 0.197 42.287 42.059 0.051 0.000 1.149 101 L HN 0.732 nan 8.230 nan 0.000 0.499 102 G N 1.294 110.092 108.800 -0.004 0.000 2.179 102 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 102 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 102 G C 0.372 175.247 174.900 -0.041 0.000 0.977 102 G CA 0.386 45.479 45.100 -0.012 0.000 0.641 102 G HN 0.791 nan 8.290 nan 0.000 0.533 103 T N -1.300 113.183 114.554 -0.120 0.000 2.828 103 T HA 0.733 5.082 4.350 -0.001 0.000 0.290 103 T C 0.326 174.990 174.700 -0.060 0.000 1.019 103 T CA -0.317 61.711 62.100 -0.120 0.000 1.031 103 T CB 2.045 70.780 68.868 -0.221 0.000 1.001 103 T HN 0.355 nan 8.240 nan 0.000 0.531 104 R N 0.754 121.248 120.500 -0.011 0.000 2.888 104 R HA 0.497 4.836 4.340 -0.001 0.000 0.266 104 R C -2.834 173.507 176.300 0.069 0.000 1.020 104 R CA -2.312 53.815 56.100 0.045 0.000 0.963 104 R CB 0.660 30.997 30.300 0.062 0.000 1.197 104 R HN 0.533 nan 8.270 nan 0.000 0.481 105 P HA -0.046 nan 4.420 nan 0.000 0.260 105 P C -0.417 176.963 177.300 0.135 0.000 1.172 105 P CA 0.306 63.499 63.100 0.155 0.000 0.760 105 P CB 0.344 32.186 31.700 0.236 0.000 0.773 106 D N 1.679 122.076 120.400 -0.004 0.000 2.358 106 D HA 0.003 4.643 4.640 -0.001 0.000 0.244 106 D C 1.068 177.037 176.300 -0.551 0.000 1.163 106 D CA -0.151 53.759 54.000 -0.150 0.000 0.945 106 D CB 0.812 41.550 40.800 -0.104 0.000 1.152 106 D HN 0.218 nan 8.370 nan 0.000 0.451 107 E N 0.441 120.204 120.200 -0.729 0.000 2.070 107 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 107 E C 1.493 177.638 176.600 -0.758 0.000 1.004 107 E CA 1.730 57.421 56.400 -1.181 0.000 0.805 107 E CB -0.274 29.134 29.700 -0.486 0.000 0.744 107 E HN 0.574 nan 8.360 nan 0.000 0.451 108 K N 0.493 120.681 120.400 -0.355 0.000 2.555 108 K HA -0.027 4.292 4.320 -0.001 0.000 0.193 108 K C 1.385 177.917 176.600 -0.114 0.000 1.032 108 K CA 0.789 56.965 56.287 -0.184 0.000 1.004 108 K CB 0.119 32.555 32.500 -0.107 0.000 0.804 108 K HN 0.154 nan 8.250 nan 0.000 0.496 109 Q N -0.468 119.253 119.800 -0.132 0.000 2.396 109 Q HA 0.030 4.369 4.340 -0.001 0.000 0.209 109 Q C 0.930 177.008 176.000 0.131 0.000 0.906 109 Q CA -0.016 55.796 55.803 0.014 0.000 0.927 109 Q CB 0.070 28.839 28.738 0.051 0.000 1.069 109 Q HN 0.245 nan 8.270 nan 0.000 0.523 110 Y N 2.126 122.439 120.300 0.022 0.000 2.062 110 Y HA -0.325 4.224 4.550 -0.001 0.000 0.276 110 Y C 1.871 177.780 175.900 0.014 0.000 1.189 110 Y CA 1.412 59.522 58.100 0.017 0.000 1.130 110 Y CB -0.858 37.608 38.460 0.010 0.000 0.959 110 Y HN 0.166 nan 8.280 nan 0.000 0.499 111 D N -0.988 119.526 120.400 0.190 0.000 2.133 111 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 111 D C 2.151 178.493 176.300 0.069 0.000 0.997 111 D CA 2.049 56.108 54.000 0.097 0.000 0.840 111 D CB -0.523 40.313 40.800 0.060 0.000 0.947 111 D HN 0.348 nan 8.370 nan 0.000 0.452 112 T N 0.238 114.837 114.554 0.075 0.000 2.701 112 T HA -0.115 4.234 4.350 -0.001 0.000 0.263 112 T C 2.269 177.016 174.700 0.079 0.000 1.040 112 T CA 1.821 63.957 62.100 0.061 0.000 1.147 112 T CB -0.506 68.404 68.868 0.070 0.000 0.865 112 T HN 0.180 nan 8.240 nan 0.000 0.426 113 V N 0.813 120.789 119.914 0.104 0.000 2.515 113 V HA -0.069 4.051 4.120 -0.001 0.000 0.250 113 V C 2.351 178.487 176.094 0.069 0.000 1.058 113 V CA 1.956 64.314 62.300 0.096 0.000 1.064 113 V CB -0.836 31.051 31.823 0.108 0.000 0.675 113 V HN 0.283 nan 8.190 nan 0.000 0.461 114 E N 1.631 121.867 120.200 0.060 0.000 2.031 114 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 114 E C 2.202 178.823 176.600 0.034 0.000 0.994 114 E CA 2.415 58.834 56.400 0.032 0.000 0.800 114 E CB -0.882 28.834 29.700 0.026 0.000 0.752 114 E HN 0.651 nan 8.360 nan 0.000 0.447 115 T N 0.808 115.381 114.554 0.032 0.000 2.720 115 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 115 T C 1.797 176.521 174.700 0.041 0.000 1.037 115 T CA 1.655 63.766 62.100 0.019 0.000 1.144 115 T CB -0.283 68.571 68.868 -0.023 0.000 0.864 115 T HN 0.288 nan 8.240 nan 0.000 0.444 116 Q N 0.401 120.235 119.800 0.056 0.000 2.061 116 Q HA -0.034 4.306 4.340 -0.001 0.000 0.204 116 Q C 2.443 178.537 176.000 0.157 0.000 0.984 116 Q CA 1.256 57.139 55.803 0.133 0.000 0.846 116 Q CB -0.457 28.405 28.738 0.206 0.000 0.902 116 Q HN 0.470 nan 8.270 nan 0.000 0.421 117 L N 0.084 121.355 121.223 0.080 0.000 2.046 117 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 117 L C 2.674 179.560 176.870 0.028 0.000 1.077 117 L CA 1.324 56.181 54.840 0.029 0.000 0.747 117 L CB -0.400 41.660 42.059 0.001 0.000 0.896 117 L HN 0.181 nan 8.230 nan 0.000 0.432 118 R N -0.173 120.356 120.500 0.048 0.000 2.066 118 R HA -0.213 4.127 4.340 -0.001 0.000 0.232 118 R C 2.422 178.759 176.300 0.060 0.000 1.131 118 R CA 1.560 57.683 56.100 0.038 0.000 0.955 118 R CB -0.433 29.891 30.300 0.039 0.000 0.851 118 R HN 0.174 nan 8.270 nan 0.000 0.432 119 F N 1.103 121.028 119.950 -0.042 0.000 2.087 119 F HA -0.329 4.197 4.527 -0.001 0.000 0.299 119 F C 1.989 177.798 175.800 0.016 0.000 1.100 119 F CA 1.796 59.774 58.000 -0.037 0.000 1.226 119 F CB -0.149 38.778 39.000 -0.121 0.000 0.983 119 F HN 0.047 nan 8.300 nan 0.000 0.479 120 M N 0.315 119.883 119.600 -0.053 0.000 2.086 120 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 120 M C 2.466 178.727 176.300 -0.064 0.000 1.067 120 M CA 2.276 57.466 55.300 -0.183 0.000 1.116 120 M CB -2.096 30.320 32.600 -0.306 0.000 1.348 120 M HN 0.405 nan 8.290 nan 0.000 0.407 121 T N -1.850 112.677 114.554 -0.045 0.000 2.833 121 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 121 T C 1.611 176.280 174.700 -0.052 0.000 1.054 121 T CA 1.415 63.504 62.100 -0.018 0.000 1.135 121 T CB -0.435 68.416 68.868 -0.029 0.000 0.869 121 T HN 0.463 nan 8.240 nan 0.000 0.466 122 E N 1.374 121.520 120.200 -0.090 0.000 2.153 122 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 122 E C 1.782 178.306 176.600 -0.127 0.000 0.988 122 E CA 0.770 57.108 56.400 -0.103 0.000 0.811 122 E CB -0.174 29.459 29.700 -0.112 0.000 0.746 122 E HN 0.565 nan 8.360 nan 0.000 0.466 123 N N -0.125 118.470 118.700 -0.175 0.000 2.485 123 N HA -0.032 4.708 4.740 -0.001 0.000 0.199 123 N C 0.647 176.079 175.510 -0.129 0.000 1.236 123 N CA 0.735 53.723 53.050 -0.104 0.000 0.852 123 N CB 0.923 39.362 38.487 -0.080 0.000 1.018 123 N HN 0.280 nan 8.380 nan 0.000 0.457 124 G N 0.377 109.091 108.800 -0.143 0.000 2.176 124 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.232 124 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.232 124 G C -0.089 174.608 174.900 -0.339 0.000 0.986 124 G CA -0.470 44.493 45.100 -0.229 0.000 0.643 124 G HN 0.225 nan 8.290 nan 0.000 0.522 125 F N 2.406 122.199 119.950 -0.261 0.000 2.384 125 F HA 0.582 5.108 4.527 -0.000 0.000 0.338 125 F C 1.364 177.047 175.800 -0.195 0.000 1.103 125 F CA -0.004 57.838 58.000 -0.262 0.000 1.157 125 F CB 1.395 40.196 39.000 -0.332 0.000 1.167 125 F HN 0.249 nan 8.300 nan 0.000 0.529 126 S N 2.963 118.654 115.700 -0.016 0.000 2.592 126 S HA 0.143 4.613 4.470 -0.001 0.000 0.271 126 S C 0.969 175.536 174.600 -0.055 0.000 1.326 126 S CA -0.822 57.347 58.200 -0.051 0.000 1.024 126 S CB 0.959 64.112 63.200 -0.078 0.000 0.921 126 S HN 0.706 nan 8.310 nan 0.000 0.527 127 L N 1.695 122.869 121.223 -0.081 0.000 2.081 127 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 127 L C 2.774 179.534 176.870 -0.182 0.000 1.080 127 L CA 1.976 56.752 54.840 -0.107 0.000 0.754 127 L CB -0.819 41.186 42.059 -0.091 0.000 0.893 127 L HN 0.946 nan 8.230 nan 0.000 0.433 128 R N -0.766 119.589 120.500 -0.241 0.000 2.073 128 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 128 R C 1.800 177.729 176.300 -0.619 0.000 1.134 128 R CA 1.910 57.727 56.100 -0.472 0.000 0.952 128 R CB -0.294 29.753 30.300 -0.420 0.000 0.850 128 R HN 0.392 nan 8.270 nan 0.000 0.433 129 D N -0.651 119.561 120.400 -0.314 0.000 2.183 129 D HA -0.050 4.590 4.640 -0.001 0.000 0.203 129 D C 1.693 177.918 176.300 -0.125 0.000 0.969 129 D CA 1.317 55.235 54.000 -0.137 0.000 0.842 129 D CB -0.453 40.361 40.800 0.025 0.000 0.957 129 D HN 0.482 nan 8.370 nan 0.000 0.484 130 G N 1.133 109.836 108.800 -0.163 0.000 2.421 130 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 130 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 130 G C 1.619 176.301 174.900 -0.362 0.000 1.171 130 G CA 0.235 45.069 45.100 -0.443 0.000 0.775 130 G HN 0.248 nan 8.290 nan 0.000 0.543 131 L N -0.693 120.391 121.223 -0.231 0.000 1.970 131 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 131 L C 2.791 179.652 176.870 -0.015 0.000 1.071 131 L CA 1.725 56.490 54.840 -0.125 0.000 0.751 131 L CB -0.459 41.526 42.059 -0.123 0.000 0.889 131 L HN 0.229 nan 8.230 nan 0.000 0.432 132 Y N 0.052 120.263 120.300 -0.149 0.000 2.151 132 Y HA -0.276 4.273 4.550 -0.001 0.000 0.284 132 Y C 2.689 178.452 175.900 -0.228 0.000 1.166 132 Y CA 0.931 58.956 58.100 -0.124 0.000 1.163 132 Y CB -1.448 36.980 38.460 -0.053 0.000 0.974 132 Y HN 0.305 nan 8.280 nan 0.000 0.511 133 A N 0.246 122.867 122.820 -0.332 0.000 1.855 133 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 133 A C 2.307 179.626 177.584 -0.442 0.000 1.191 133 A CA 1.528 53.015 52.037 -0.917 0.000 0.613 133 A CB -0.860 17.322 19.000 -1.363 0.000 0.829 133 A HN 0.284 nan 8.150 nan 0.000 0.442 134 I N 0.498 120.887 120.570 -0.302 0.000 2.118 134 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 134 I C 2.670 178.720 176.117 -0.111 0.000 1.070 134 I CA 2.028 63.235 61.300 -0.154 0.000 1.327 134 I CB -1.538 36.396 38.000 -0.110 0.000 1.034 134 I HN 0.258 nan 8.210 nan 0.000 0.405 135 S N 0.973 116.596 115.700 -0.129 0.000 2.359 135 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 135 S C 2.245 176.645 174.600 -0.335 0.000 1.035 135 S CA 1.454 59.494 58.200 -0.267 0.000 1.018 135 S CB -0.447 62.615 63.200 -0.230 0.000 0.876 135 S HN 0.575 nan 8.310 nan 0.000 0.448 136 A N 1.111 123.893 122.820 -0.064 0.000 1.908 136 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 136 A C 2.354 180.071 177.584 0.222 0.000 1.181 136 A CA 1.693 53.810 52.037 0.133 0.000 0.627 136 A CB -0.949 18.286 19.000 0.391 0.000 0.818 136 A HN 0.351 nan 8.150 nan 0.000 0.445 137 V N -0.233 119.810 119.914 0.215 0.000 2.307 137 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 137 V C 2.803 179.063 176.094 0.277 0.000 1.045 137 V CA 2.316 64.781 62.300 0.274 0.000 1.024 137 V CB -0.888 31.048 31.823 0.189 0.000 0.651 137 V HN 0.576 nan 8.190 nan 0.000 0.449 138 S N -1.024 114.754 115.700 0.129 0.000 2.359 138 S HA -0.266 4.203 4.470 -0.001 0.000 0.224 138 S C 1.778 176.613 174.600 0.392 0.000 1.035 138 S CA 1.975 60.299 58.200 0.206 0.000 1.018 138 S CB -0.531 62.696 63.200 0.046 0.000 0.876 138 S HN 0.748 nan 8.310 nan 0.000 0.448 139 H N -1.013 118.203 119.070 0.242 0.000 2.387 139 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 139 H C 2.063 177.530 175.328 0.232 0.000 1.090 139 H CA 1.341 57.518 56.048 0.216 0.000 1.332 139 H CB -0.162 29.710 29.762 0.185 0.000 1.386 139 H HN 0.384 nan 8.280 nan 0.000 0.516 140 F N 1.845 121.966 119.950 0.286 0.000 2.113 140 F HA -0.192 4.334 4.527 -0.001 0.000 0.297 140 F C 2.259 178.219 175.800 0.265 0.000 1.103 140 F CA 1.564 59.703 58.000 0.231 0.000 1.248 140 F CB -0.663 38.451 39.000 0.190 0.000 0.999 140 F HN -0.083 nan 8.300 nan 0.000 0.475 141 T N 1.477 116.131 114.554 0.166 0.000 2.708 141 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 141 T C 1.930 176.557 174.700 -0.122 0.000 1.037 141 T CA 1.605 63.745 62.100 0.066 0.000 1.146 141 T CB -0.668 68.392 68.868 0.319 0.000 0.865 141 T HN 0.175 nan 8.240 nan 0.000 0.435 142 L N 1.246 122.481 121.223 0.020 0.000 1.970 142 L HA 0.059 4.398 4.340 -0.001 0.000 0.212 142 L C 2.765 179.595 176.870 -0.067 0.000 1.071 142 L CA 2.024 56.845 54.840 -0.032 0.000 0.751 142 L CB -1.205 40.932 42.059 0.131 0.000 0.889 142 L HN 0.360 nan 8.230 nan 0.000 0.432 143 G N -1.875 106.911 108.800 -0.024 0.000 2.470 143 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.220 143 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.220 143 G C 1.512 176.353 174.900 -0.098 0.000 1.121 143 G CA 0.771 45.851 45.100 -0.033 0.000 0.766 143 G HN 0.578 nan 8.290 nan 0.000 0.553 144 A N -0.114 122.580 122.820 -0.210 0.000 1.935 144 A HA 0.291 4.611 4.320 -0.001 0.000 0.214 144 A C 2.507 179.966 177.584 -0.209 0.000 1.178 144 A CA 1.281 53.177 52.037 -0.236 0.000 0.640 144 A CB -0.241 18.527 19.000 -0.387 0.000 0.825 144 A HN 0.187 nan 8.150 nan 0.000 0.447 145 V N 0.165 119.926 119.914 -0.256 0.000 2.323 145 V HA -0.200 3.920 4.120 -0.001 0.000 0.244 145 V C 2.535 178.539 176.094 -0.149 0.000 1.041 145 V CA 1.685 63.839 62.300 -0.243 0.000 1.025 145 V CB -0.795 30.834 31.823 -0.325 0.000 0.656 145 V HN 0.542 nan 8.190 nan 0.000 0.451 146 L N -0.304 120.850 121.223 -0.116 0.000 2.013 146 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 146 L C 2.790 179.640 176.870 -0.032 0.000 1.073 146 L CA 1.700 56.501 54.840 -0.065 0.000 0.753 146 L CB -0.606 41.428 42.059 -0.042 0.000 0.890 146 L HN 0.333 nan 8.230 nan 0.000 0.432 147 E N -0.094 120.095 120.200 -0.018 0.000 2.110 147 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 147 E C 2.144 178.790 176.600 0.075 0.000 0.988 147 E CA 1.676 58.103 56.400 0.045 0.000 0.804 147 E CB -0.087 29.629 29.700 0.026 0.000 0.745 147 E HN 0.709 nan 8.360 nan 0.000 0.458 148 Q N 0.127 119.929 119.800 0.002 0.000 2.137 148 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 148 Q C 2.052 178.059 176.000 0.012 0.000 0.960 148 Q CA 0.778 56.588 55.803 0.011 0.000 0.847 148 Q CB -0.288 28.423 28.738 -0.044 0.000 0.915 148 Q HN 0.168 nan 8.270 nan 0.000 0.448 149 Q N 0.330 120.111 119.800 -0.031 0.000 2.096 149 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 149 Q C 2.089 178.067 176.000 -0.037 0.000 0.982 149 Q CA 1.331 57.109 55.803 -0.042 0.000 0.850 149 Q CB 0.052 28.754 28.738 -0.061 0.000 0.901 149 Q HN 0.423 nan 8.270 nan 0.000 0.422 150 E N 0.129 120.305 120.200 -0.041 0.000 2.058 150 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 150 E C 1.750 178.227 176.600 -0.205 0.000 0.997 150 E CA 1.428 57.761 56.400 -0.113 0.000 0.801 150 E CB -0.193 29.426 29.700 -0.134 0.000 0.746 150 E HN 0.498 nan 8.360 nan 0.000 0.450 151 H N -0.923 118.129 119.070 -0.029 0.000 2.495 151 H HA 0.030 4.586 4.556 -0.001 0.000 0.287 151 H C 1.835 177.149 175.328 -0.024 0.000 1.033 151 H CA 1.541 57.575 56.048 -0.024 0.000 1.307 151 H CB 0.215 29.963 29.762 -0.023 0.000 1.401 151 H HN 0.024 nan 8.280 nan 0.000 0.555 152 T N -0.454 114.128 114.554 0.047 0.000 3.055 152 T HA 0.023 4.373 4.350 -0.001 0.000 0.265 152 T C 2.131 176.823 174.700 -0.014 0.000 1.111 152 T CA 0.719 62.828 62.100 0.015 0.000 1.118 152 T CB -0.077 68.791 68.868 -0.001 0.000 0.909 152 T HN 0.455 nan 8.240 nan 0.000 0.501 153 A N 1.119 123.915 122.820 -0.040 0.000 1.970 153 A HA 0.476 4.795 4.320 -0.001 0.000 0.216 153 A C 1.914 179.465 177.584 -0.055 0.000 1.170 153 A CA 0.985 52.992 52.037 -0.049 0.000 0.645 153 A CB -0.236 18.727 19.000 -0.062 0.000 0.816 153 A HN 0.427 nan 8.150 nan 0.000 0.447 154 A N -0.462 122.310 122.820 -0.079 0.000 3.003 154 A HA 0.641 4.960 4.320 -0.001 0.000 0.301 154 A C 0.077 177.654 177.584 -0.010 0.000 1.280 154 A CA -0.274 51.722 52.037 -0.067 0.000 0.973 154 A CB -0.428 18.487 19.000 -0.142 0.000 1.110 154 A HN 0.468 nan 8.150 nan 0.000 0.590 166 L N 3.724 124.946 121.223 -0.002 0.000 2.453 166 L HA 0.398 4.737 4.340 -0.001 0.000 0.272 166 L C -2.142 174.726 176.870 -0.004 0.000 1.182 166 L CA -0.692 54.146 54.840 -0.003 0.000 0.858 166 L CB 0.070 42.126 42.059 -0.005 0.000 1.120 166 L HN 0.325 nan 8.230 nan 0.000 0.474 167 P HA 0.196 nan 4.420 nan 0.000 0.272 167 P C -2.159 175.137 177.300 -0.006 0.000 1.223 167 P CA -0.970 62.127 63.100 -0.005 0.000 0.784 167 P CB 0.202 31.899 31.700 -0.004 0.000 0.923 168 P HA -0.163 nan 4.420 nan 0.000 0.215 168 P C 1.207 178.503 177.300 -0.008 0.000 1.157 168 P CA 1.567 64.663 63.100 -0.006 0.000 0.874 168 P CB -0.089 31.608 31.700 -0.005 0.000 0.790 169 L N -2.235 118.983 121.223 -0.008 0.000 2.127 169 L HA -0.065 4.275 4.340 -0.001 0.000 0.203 169 L C 2.374 179.236 176.870 -0.012 0.000 1.080 169 L CA 0.488 55.322 54.840 -0.010 0.000 0.768 169 L CB -0.997 41.056 42.059 -0.010 0.000 0.924 169 L HN -0.038 nan 8.230 nan 0.000 0.444 170 L N 1.129 122.345 121.223 -0.011 0.000 1.990 170 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 170 L C 2.976 179.836 176.870 -0.016 0.000 1.072 170 L CA 1.955 56.786 54.840 -0.014 0.000 0.755 170 L CB -0.670 41.382 42.059 -0.011 0.000 0.889 170 L HN 0.288 nan 8.230 nan 0.000 0.432 171 R N -0.825 119.667 120.500 -0.013 0.000 2.096 171 R HA -0.214 4.125 4.340 -0.001 0.000 0.235 171 R C 2.018 178.309 176.300 -0.015 0.000 1.127 171 R CA 1.581 57.673 56.100 -0.014 0.000 0.968 171 R CB -0.899 29.395 30.300 -0.010 0.000 0.861 171 R HN 0.410 nan 8.270 nan 0.000 0.440 172 E N 1.632 121.823 120.200 -0.014 0.000 2.072 172 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 172 E C 2.029 178.618 176.600 -0.019 0.000 0.985 172 E CA 1.728 58.118 56.400 -0.015 0.000 0.801 172 E CB -0.235 29.457 29.700 -0.014 0.000 0.750 172 E HN 0.421 nan 8.360 nan 0.000 0.452 173 A N 0.938 123.746 122.820 -0.021 0.000 1.858 173 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 173 A C 2.368 179.934 177.584 -0.029 0.000 1.190 173 A CA 1.689 53.711 52.037 -0.025 0.000 0.617 173 A CB -0.964 18.022 19.000 -0.024 0.000 0.827 173 A HN 0.348 nan 8.150 nan 0.000 0.443 174 L N -0.559 120.646 121.223 -0.031 0.000 2.013 174 L HA -0.322 4.017 4.340 -0.001 0.000 0.212 174 L C 2.941 179.792 176.870 -0.032 0.000 1.073 174 L CA 2.110 56.927 54.840 -0.038 0.000 0.753 174 L CB -0.849 41.188 42.059 -0.036 0.000 0.890 174 L HN 0.659 nan 8.230 nan 0.000 0.432 175 Q N 0.886 120.671 119.800 -0.025 0.000 2.045 175 Q HA -0.257 4.082 4.340 -0.001 0.000 0.206 175 Q C 2.284 178.272 176.000 -0.021 0.000 0.991 175 Q CA 2.250 58.041 55.803 -0.020 0.000 0.851 175 Q CB -0.185 28.543 28.738 -0.016 0.000 0.911 175 Q HN 0.570 nan 8.270 nan 0.000 0.418 176 I N 1.017 121.573 120.570 -0.023 0.000 2.179 176 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 176 I C 2.760 178.863 176.117 -0.022 0.000 1.088 176 I CA 1.571 62.858 61.300 -0.023 0.000 1.357 176 I CB -0.513 37.469 38.000 -0.029 0.000 1.051 176 I HN 0.409 nan 8.210 nan 0.000 0.409 177 M N -0.451 119.134 119.600 -0.026 0.000 2.229 177 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 177 M C 0.961 177.247 176.300 -0.023 0.000 1.063 177 M CA 1.792 57.079 55.300 -0.023 0.000 1.114 177 M CB -0.545 32.036 32.600 -0.031 0.000 1.387 177 M HN 0.086 nan 8.290 nan 0.000 0.420 178 D N 1.330 121.714 120.400 -0.028 0.000 2.324 178 D HA 0.016 4.655 4.640 -0.001 0.000 0.235 178 D C 1.837 178.128 176.300 -0.015 0.000 1.095 178 D CA 0.912 54.898 54.000 -0.024 0.000 0.871 178 D CB 0.194 40.978 40.800 -0.027 0.000 0.906 178 D HN 0.635 nan 8.370 nan 0.000 0.522 179 S N 0.276 115.969 115.700 -0.013 0.000 2.461 179 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 179 S C 0.713 175.309 174.600 -0.005 0.000 1.005 179 S CA 0.303 58.498 58.200 -0.008 0.000 0.942 179 S CB 0.280 63.475 63.200 -0.007 0.000 0.776 179 S HN 0.329 nan 8.310 nan 0.000 0.514 180 D N 0.371 120.768 120.400 -0.004 0.000 2.812 180 D HA 0.074 4.713 4.640 -0.001 0.000 0.318 180 D C -1.183 175.113 176.300 -0.008 0.000 1.234 180 D CA -0.322 53.676 54.000 -0.003 0.000 0.989 180 D CB 0.154 40.959 40.800 0.007 0.000 1.442 180 D HN 0.160 nan 8.370 nan 0.000 0.537 181 D N -0.881 119.512 120.400 -0.012 0.000 2.504 181 D HA 0.165 4.805 4.640 -0.001 0.000 0.243 181 D C 1.357 177.643 176.300 -0.024 0.000 1.203 181 D CA 0.425 54.410 54.000 -0.025 0.000 0.847 181 D CB -0.708 40.069 40.800 -0.039 0.000 0.973 181 D HN 0.831 nan 8.370 nan 0.000 0.490 182 G N 1.218 110.015 108.800 -0.004 0.000 2.189 182 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.267 182 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.267 182 G C 0.789 175.729 174.900 0.067 0.000 0.975 182 G CA 0.598 45.708 45.100 0.017 0.000 0.644 182 G HN 0.506 nan 8.290 nan 0.000 0.537 183 E N -0.235 120.001 120.200 0.060 0.000 2.085 183 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 183 E C 2.199 178.928 176.600 0.215 0.000 0.994 183 E CA 1.705 58.182 56.400 0.129 0.000 0.801 183 E CB -0.143 29.604 29.700 0.078 0.000 0.743 183 E HN 0.727 nan 8.360 nan 0.000 0.453 184 Q N -0.167 119.714 119.800 0.135 0.000 1.993 184 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 184 Q C 2.138 178.231 176.000 0.155 0.000 0.984 184 Q CA 1.708 57.587 55.803 0.126 0.000 0.837 184 Q CB -0.254 28.526 28.738 0.071 0.000 0.902 184 Q HN 0.367 nan 8.270 nan 0.000 0.423 185 A N 0.046 122.945 122.820 0.131 0.000 1.978 185 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 185 A C 1.808 179.559 177.584 0.277 0.000 1.170 185 A CA 1.395 53.522 52.037 0.150 0.000 0.636 185 A CB -0.877 18.188 19.000 0.108 0.000 0.810 185 A HN 0.622 nan 8.150 nan 0.000 0.448 186 F N 0.474 120.513 119.950 0.148 0.000 2.060 186 F HA -0.072 4.455 4.527 -0.001 0.000 0.295 186 F C 1.867 177.834 175.800 0.278 0.000 1.120 186 F CA 1.693 59.811 58.000 0.197 0.000 1.205 186 F CB -0.481 38.534 39.000 0.025 0.000 0.986 186 F HN 0.120 nan 8.300 nan 0.000 0.470 187 L N -0.371 120.850 121.223 -0.004 0.000 2.127 187 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 187 L C 2.506 179.322 176.870 -0.090 0.000 1.089 187 L CA 1.768 56.527 54.840 -0.135 0.000 0.757 187 L CB -1.018 41.075 42.059 0.058 0.000 0.899 187 L HN 0.300 nan 8.230 nan 0.000 0.434 188 H N -0.200 118.836 119.070 -0.056 0.000 2.299 188 H HA -0.109 4.446 4.556 -0.001 0.000 0.302 188 H C 2.187 177.449 175.328 -0.109 0.000 1.078 188 H CA 1.775 57.788 56.048 -0.057 0.000 1.323 188 H CB -0.175 29.581 29.762 -0.010 0.000 1.381 188 H HN 0.230 nan 8.280 nan 0.000 0.498 189 G N 0.282 109.120 108.800 0.064 0.000 2.422 189 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 189 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 189 G C 1.662 176.278 174.900 -0.474 0.000 1.146 189 G CA 0.901 45.887 45.100 -0.190 0.000 0.769 189 G HN 0.388 nan 8.290 nan 0.000 0.547 190 L N 0.571 121.582 121.223 -0.352 0.000 2.046 190 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 190 L C 2.574 179.284 176.870 -0.267 0.000 1.077 190 L CA 1.842 56.477 54.840 -0.342 0.000 0.747 190 L CB -0.377 41.434 42.059 -0.413 0.000 0.896 190 L HN 0.093 nan 8.230 nan 0.000 0.432 191 E N -0.481 119.568 120.200 -0.252 0.000 2.106 191 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 191 E C 2.274 178.738 176.600 -0.226 0.000 0.984 191 E CA 1.357 57.626 56.400 -0.219 0.000 0.806 191 E CB -0.351 29.204 29.700 -0.242 0.000 0.750 191 E HN 0.521 nan 8.360 nan 0.000 0.458 192 S N 1.126 116.666 115.700 -0.268 0.000 2.382 192 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 192 S C 1.931 176.352 174.600 -0.299 0.000 1.027 192 S CA 0.594 58.645 58.200 -0.247 0.000 0.991 192 S CB -0.201 62.863 63.200 -0.226 0.000 0.823 192 S HN 0.095 nan 8.310 nan 0.000 0.469 193 L N 1.994 122.985 121.223 -0.387 0.000 1.994 193 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 193 L C 2.015 178.569 176.870 -0.527 0.000 1.071 193 L CA 1.570 56.082 54.840 -0.547 0.000 0.745 193 L CB -0.647 41.123 42.059 -0.481 0.000 0.892 193 L HN 0.276 nan 8.230 nan 0.000 0.431 194 I N -1.030 119.447 120.570 -0.156 0.000 2.208 194 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 194 I C 2.626 178.815 176.117 0.121 0.000 1.097 194 I CA 1.206 62.588 61.300 0.136 0.000 1.363 194 I CB -0.361 37.683 38.000 0.075 0.000 1.051 194 I HN 0.278 nan 8.210 nan 0.000 0.413 195 R N 1.625 122.107 120.500 -0.031 0.000 2.075 195 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 195 R C 2.191 178.500 176.300 0.015 0.000 1.126 195 R CA 1.783 57.881 56.100 -0.004 0.000 0.963 195 R CB -1.330 28.931 30.300 -0.065 0.000 0.858 195 R HN 0.345 nan 8.270 nan 0.000 0.435 196 G N -0.635 108.101 108.800 -0.106 0.000 2.442 196 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 196 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 196 G C 1.104 176.026 174.900 0.037 0.000 1.141 196 G CA 0.784 45.819 45.100 -0.109 0.000 0.763 196 G HN 0.304 nan 8.290 nan 0.000 0.554 197 F N 0.830 120.887 119.950 0.178 0.000 2.186 197 F HA 0.085 4.611 4.527 -0.002 0.000 0.299 197 F C 2.500 178.484 175.800 0.307 0.000 1.090 197 F CA 0.848 58.997 58.000 0.248 0.000 1.307 197 F CB -0.638 38.562 39.000 0.333 0.000 1.019 197 F HN 0.246 nan 8.300 nan 0.000 0.489 198 E N 0.329 120.898 120.200 0.617 0.000 2.051 198 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 198 E C 2.344 179.096 176.600 0.253 0.000 0.991 198 E CA 1.364 58.078 56.400 0.522 0.000 0.799 198 E CB -0.104 29.814 29.700 0.363 0.000 0.748 198 E HN 0.144 nan 8.360 nan 0.000 0.449 199 V N 1.169 121.183 119.914 0.167 0.000 2.332 199 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 199 V C 2.514 178.656 176.094 0.081 0.000 1.055 199 V CA 2.169 64.525 62.300 0.092 0.000 1.038 199 V CB -0.603 31.255 31.823 0.057 0.000 0.651 199 V HN 0.325 nan 8.190 nan 0.000 0.450 200 Q N 0.094 119.962 119.800 0.113 0.000 2.050 200 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 200 Q C 1.988 177.993 176.000 0.008 0.000 0.980 200 Q CA 2.138 57.991 55.803 0.083 0.000 0.840 200 Q CB -0.643 28.192 28.738 0.161 0.000 0.898 200 Q HN 0.511 nan 8.270 nan 0.000 0.424 201 L N 0.371 121.570 121.223 -0.041 0.000 2.017 201 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 201 L C 2.299 179.099 176.870 -0.117 0.000 1.073 201 L CA 2.640 57.346 54.840 -0.223 0.000 0.745 201 L CB -1.114 40.689 42.059 -0.427 0.000 0.894 201 L HN 0.578 nan 8.230 nan 0.000 0.432 202 T N -3.220 111.322 114.554 -0.020 0.000 2.962 202 T HA -0.026 4.324 4.350 -0.001 0.000 0.270 202 T C 1.825 176.516 174.700 -0.014 0.000 1.088 202 T CA 0.746 62.842 62.100 -0.007 0.000 1.127 202 T CB -0.729 68.159 68.868 0.034 0.000 0.883 202 T HN 0.355 nan 8.240 nan 0.000 0.493 203 A N 1.455 124.269 122.820 -0.010 0.000 2.015 203 A HA 0.302 4.621 4.320 -0.001 0.000 0.219 203 A C 1.660 179.230 177.584 -0.024 0.000 1.163 203 A CA 1.055 53.086 52.037 -0.010 0.000 0.646 203 A CB -0.685 18.315 19.000 0.000 0.000 0.806 203 A HN 0.648 nan 8.150 nan 0.000 0.448 204 L N -3.373 117.824 121.223 -0.044 0.000 5.154 204 L HA -0.325 4.014 4.340 -0.001 0.000 0.053 204 L C 1.164 178.013 176.870 -0.036 0.000 3.137 204 L CA 1.388 56.196 54.840 -0.053 0.000 1.466 204 L CB -1.071 40.959 42.059 -0.049 0.000 2.980 204 L HN 0.290 nan 8.230 nan 0.000 0.938 205 L N 0.099 121.306 121.223 -0.028 0.000 2.728 205 L HA 0.213 4.552 4.340 -0.001 0.000 0.238 205 L C 0.667 177.529 176.870 -0.012 0.000 1.143 205 L CA 0.416 55.244 54.840 -0.020 0.000 0.937 205 L CB -0.066 41.981 42.059 -0.021 0.000 1.225 205 L HN 0.471 nan 8.230 nan 0.000 0.507 206 Q N 0.979 120.772 119.800 -0.011 0.000 2.299 206 Q HA 0.265 4.604 4.340 -0.001 0.000 0.246 206 Q C -0.170 175.829 176.000 -0.002 0.000 0.935 206 Q CA 0.104 55.903 55.803 -0.006 0.000 0.887 206 Q CB 0.973 29.707 28.738 -0.007 0.000 1.223 206 Q HN 0.199 nan 8.270 nan 0.000 0.439 207 I N 3.949 124.519 120.570 0.000 0.000 2.517 207 I HA 0.151 4.320 4.170 -0.001 0.000 0.285 207 I C 0.019 176.139 176.117 0.005 0.000 1.106 207 I CA -0.110 61.192 61.300 0.004 0.000 1.402 207 I CB 0.479 38.482 38.000 0.004 0.000 1.399 207 I HN 0.442 nan 8.210 nan 0.000 0.535 208 V N 0.000 119.919 119.914 0.008 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.306 62.300 0.010 0.000 1.235 208 V CB 0.000 31.831 31.823 0.013 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556