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 1h96_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSQIRQNYST EVEAAVNRLV NLHLRASYTY LSLGFFFDRD DVALEGVGHF DATA SEQUENCE FRELAEEKRE GAERLLEFQN DRGGRALFQD VQKPSQDEWG KTQEAMEAAL DATA SEQUENCE AMEKNLNQAL LDLHALGSAR ADPHLCDFLE SHYLDKEVKL IKKMGNHLTN DATA SEQUENCE LRRVAGXXXX XXXXXXXSLG EYLFERLTLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 nan 62.100 nan 0.000 1.349 1 T CB 0.000 nan 68.868 nan 0.000 0.612 2 S N 0.743 116.436 115.700 -0.012 0.000 2.593 2 S HA 0.072 4.541 4.470 -0.001 0.000 0.300 2 S C 1.728 176.310 174.600 -0.030 0.000 1.267 2 S CA 1.073 59.259 58.200 -0.024 0.000 1.065 2 S CB 0.266 63.447 63.200 -0.032 0.000 0.807 2 S HN 0.886 nan 8.310 nan 0.000 0.499 3 Q N 4.485 124.265 119.800 -0.034 0.000 2.291 3 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 3 Q C 1.590 177.561 176.000 -0.048 0.000 0.976 3 Q CA 1.710 57.492 55.803 -0.035 0.000 0.875 3 Q CB -0.531 28.187 28.738 -0.033 0.000 0.927 3 Q HN 0.979 nan 8.270 nan 0.000 0.450 4 I N -2.616 117.916 120.570 -0.064 0.000 3.854 4 I HA 0.225 4.394 4.170 -0.001 0.000 0.312 4 I C 1.000 177.056 176.117 -0.102 0.000 1.273 4 I CA -0.664 60.583 61.300 -0.089 0.000 1.298 4 I CB 0.107 38.037 38.000 -0.117 0.000 1.071 4 I HN -0.080 nan 8.210 nan 0.000 0.428 5 R N 2.892 123.344 120.500 -0.078 0.000 2.522 5 R HA 0.141 4.481 4.340 -0.001 0.000 0.284 5 R C -0.498 175.777 176.300 -0.042 0.000 1.032 5 R CA 0.487 56.550 56.100 -0.063 0.000 1.049 5 R CB 0.382 30.680 30.300 -0.003 0.000 0.956 5 R HN 0.510 nan 8.270 nan 0.000 0.422 6 Q N 3.334 123.109 119.800 -0.042 0.000 2.313 6 Q HA 0.069 4.408 4.340 -0.001 0.000 0.260 6 Q C -1.061 174.947 176.000 0.014 0.000 0.972 6 Q CA -0.534 55.255 55.803 -0.022 0.000 0.886 6 Q CB 1.206 29.912 28.738 -0.054 0.000 1.373 6 Q HN 0.793 nan 8.270 nan 0.000 0.416 7 N N 2.044 120.767 118.700 0.040 0.000 2.725 7 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 7 N C -2.123 173.472 175.510 0.142 0.000 1.103 7 N CA 1.034 54.123 53.050 0.064 0.000 0.707 7 N CB -0.870 37.646 38.487 0.049 0.000 1.043 7 N HN 0.558 nan 8.380 nan 0.000 0.553 8 Y N 0.747 121.025 120.300 -0.037 0.000 2.447 8 Y HA 0.464 5.014 4.550 -0.001 0.000 0.325 8 Y C 0.097 175.983 175.900 -0.022 0.000 0.976 8 Y CA -0.892 57.188 58.100 -0.034 0.000 1.280 8 Y CB 0.323 38.734 38.460 -0.082 0.000 1.104 8 Y HN 0.224 nan 8.280 nan 0.000 0.486 9 S N 2.074 117.629 115.700 -0.243 0.000 2.585 9 S HA 0.078 4.547 4.470 -0.001 0.000 0.273 9 S C 1.081 175.478 174.600 -0.339 0.000 1.339 9 S CA -0.046 58.021 58.200 -0.221 0.000 1.028 9 S CB 1.391 64.504 63.200 -0.144 0.000 0.906 9 S HN 0.696 nan 8.310 nan 0.000 0.528 10 T N 1.115 115.554 114.554 -0.192 0.000 2.833 10 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 10 T C 1.604 176.205 174.700 -0.164 0.000 1.054 10 T CA 1.633 63.633 62.100 -0.167 0.000 1.135 10 T CB -0.414 68.400 68.868 -0.090 0.000 0.869 10 T HN 0.830 nan 8.240 nan 0.000 0.466 11 E N 0.213 120.328 120.200 -0.141 0.000 2.077 11 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 11 E C 2.135 178.658 176.600 -0.128 0.000 0.989 11 E CA 0.857 57.193 56.400 -0.106 0.000 0.800 11 E CB 0.020 29.674 29.700 -0.077 0.000 0.746 11 E HN 0.236 nan 8.360 nan 0.000 0.452 12 V N 1.071 120.865 119.914 -0.200 0.000 2.379 12 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 12 V C 2.339 178.305 176.094 -0.213 0.000 1.044 12 V CA 2.007 64.194 62.300 -0.190 0.000 1.036 12 V CB -0.450 31.243 31.823 -0.217 0.000 0.664 12 V HN 0.362 nan 8.190 nan 0.000 0.453 13 E N 0.569 120.525 120.200 -0.407 0.000 2.058 13 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 13 E C 2.185 178.747 176.600 -0.064 0.000 0.997 13 E CA 1.681 57.958 56.400 -0.206 0.000 0.801 13 E CB -0.222 29.355 29.700 -0.205 0.000 0.746 13 E HN 0.560 nan 8.360 nan 0.000 0.450 14 A N 0.995 123.765 122.820 -0.083 0.000 1.930 14 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 14 A C 2.369 179.935 177.584 -0.030 0.000 1.175 14 A CA 1.625 53.633 52.037 -0.048 0.000 0.627 14 A CB -0.643 18.329 19.000 -0.047 0.000 0.815 14 A HN 0.423 nan 8.150 nan 0.000 0.443 15 A N -0.627 122.174 122.820 -0.031 0.000 1.969 15 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 15 A C 2.175 179.762 177.584 0.006 0.000 1.169 15 A CA 1.538 53.568 52.037 -0.012 0.000 0.635 15 A CB -0.738 18.253 19.000 -0.015 0.000 0.810 15 A HN 0.330 nan 8.150 nan 0.000 0.445 16 V N 0.988 120.917 119.914 0.025 0.000 2.343 16 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 16 V C 2.305 178.413 176.094 0.024 0.000 1.051 16 V CA 2.144 64.477 62.300 0.055 0.000 1.036 16 V CB -0.864 31.061 31.823 0.170 0.000 0.654 16 V HN 0.557 nan 8.190 nan 0.000 0.451 17 N N 0.157 118.854 118.700 -0.005 0.000 2.166 17 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 17 N C 1.972 177.468 175.510 -0.024 0.000 1.019 17 N CA 1.295 54.312 53.050 -0.055 0.000 0.856 17 N CB -0.324 38.112 38.487 -0.086 0.000 0.993 17 N HN 0.477 nan 8.380 nan 0.000 0.426 18 R N 0.124 120.623 120.500 -0.002 0.000 2.092 18 R HA -0.034 4.306 4.340 -0.001 0.000 0.231 18 R C 1.932 178.261 176.300 0.048 0.000 1.119 18 R CA 0.590 56.701 56.100 0.018 0.000 0.970 18 R CB -0.384 29.924 30.300 0.013 0.000 0.864 18 R HN 0.110 nan 8.270 nan 0.000 0.440 19 L N 0.727 121.984 121.223 0.057 0.000 2.141 19 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 19 L C 2.044 179.045 176.870 0.218 0.000 1.094 19 L CA 1.322 56.235 54.840 0.123 0.000 0.763 19 L CB -0.171 41.936 42.059 0.080 0.000 0.908 19 L HN -0.096 nan 8.230 nan 0.000 0.437 20 V N 0.034 120.017 119.914 0.115 0.000 2.287 20 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 20 V C 2.493 178.688 176.094 0.169 0.000 1.053 20 V CA 2.116 64.489 62.300 0.122 0.000 1.027 20 V CB -0.846 30.997 31.823 0.035 0.000 0.646 20 V HN 0.628 nan 8.190 nan 0.000 0.447 21 N N -0.009 118.761 118.700 0.117 0.000 2.120 21 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 21 N C 1.904 177.489 175.510 0.124 0.000 1.024 21 N CA 1.585 54.707 53.050 0.120 0.000 0.852 21 N CB -0.078 38.459 38.487 0.083 0.000 1.003 21 N HN 0.374 nan 8.380 nan 0.000 0.424 22 L N 1.061 122.351 121.223 0.111 0.000 2.083 22 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 22 L C 1.910 178.807 176.870 0.045 0.000 1.083 22 L CA 1.743 56.618 54.840 0.059 0.000 0.752 22 L CB -0.748 41.320 42.059 0.016 0.000 0.899 22 L HN 0.224 nan 8.230 nan 0.000 0.433 23 H N -1.351 117.771 119.070 0.087 0.000 2.389 23 H HA -0.070 4.485 4.556 -0.001 0.000 0.299 23 H C 2.150 177.550 175.328 0.122 0.000 1.081 23 H CA 1.896 58.013 56.048 0.115 0.000 1.345 23 H CB -0.131 29.715 29.762 0.139 0.000 1.393 23 H HN 0.259 nan 8.280 nan 0.000 0.520 24 L N -0.477 120.886 121.223 0.233 0.000 2.093 24 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 24 L C 3.014 179.979 176.870 0.159 0.000 1.085 24 L CA 1.300 56.245 54.840 0.174 0.000 0.755 24 L CB -0.493 41.653 42.059 0.145 0.000 0.904 24 L HN 0.325 nan 8.230 nan 0.000 0.435 25 R N 0.460 121.043 120.500 0.139 0.000 2.081 25 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 25 R C 2.324 178.682 176.300 0.096 0.000 1.131 25 R CA 1.603 57.788 56.100 0.141 0.000 0.960 25 R CB -1.597 28.759 30.300 0.094 0.000 0.856 25 R HN 0.476 nan 8.270 nan 0.000 0.436 26 A N 0.010 122.853 122.820 0.038 0.000 1.902 26 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 26 A C 2.584 180.180 177.584 0.020 0.000 1.181 26 A CA 2.020 54.018 52.037 -0.066 0.000 0.623 26 A CB -0.768 18.208 19.000 -0.040 0.000 0.818 26 A HN 0.590 nan 8.150 nan 0.000 0.443 27 S N -1.947 113.866 115.700 0.189 0.000 2.368 27 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 27 S C 1.951 176.721 174.600 0.282 0.000 1.030 27 S CA 1.633 59.996 58.200 0.272 0.000 0.999 27 S CB -0.522 62.813 63.200 0.226 0.000 0.844 27 S HN 0.605 nan 8.310 nan 0.000 0.459 28 Y N 2.392 122.741 120.300 0.081 0.000 2.242 28 Y HA -0.014 4.536 4.550 -0.001 0.000 0.291 28 Y C 2.653 178.581 175.900 0.047 0.000 1.137 28 Y CA 1.698 59.846 58.100 0.079 0.000 1.181 28 Y CB -1.165 37.337 38.460 0.071 0.000 0.989 28 Y HN 0.274 nan 8.280 nan 0.000 0.527 29 T N -0.251 114.304 114.554 0.002 0.000 2.788 29 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 29 T C 1.568 176.065 174.700 -0.340 0.000 1.044 29 T CA 1.749 63.714 62.100 -0.226 0.000 1.139 29 T CB -0.520 68.139 68.868 -0.349 0.000 0.867 29 T HN 0.299 nan 8.240 nan 0.000 0.454 30 Y N 0.712 120.936 120.300 -0.127 0.000 2.293 30 Y HA 0.076 4.626 4.550 -0.000 0.000 0.291 30 Y C 2.079 177.969 175.900 -0.018 0.000 1.137 30 Y CA -0.140 57.880 58.100 -0.133 0.000 1.202 30 Y CB -0.731 37.714 38.460 -0.025 0.000 0.990 30 Y HN 0.116 nan 8.280 nan 0.000 0.537 31 L N -0.969 120.398 121.223 0.239 0.000 2.046 31 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 31 L C 2.588 179.651 176.870 0.322 0.000 1.077 31 L CA 2.054 57.082 54.840 0.312 0.000 0.747 31 L CB -0.986 41.305 42.059 0.387 0.000 0.896 31 L HN 0.162 nan 8.230 nan 0.000 0.432 32 S N -1.108 114.688 115.700 0.159 0.000 2.368 32 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 32 S C 2.055 176.773 174.600 0.196 0.000 1.029 32 S CA 1.333 59.666 58.200 0.221 0.000 0.988 32 S CB -0.379 62.948 63.200 0.211 0.000 0.838 32 S HN 0.466 nan 8.310 nan 0.000 0.462 33 L N 0.927 122.004 121.223 -0.243 0.000 2.042 33 L HA -0.044 4.295 4.340 -0.001 0.000 0.210 33 L C 2.806 179.854 176.870 0.296 0.000 1.076 33 L CA 1.369 55.986 54.840 -0.371 0.000 0.749 33 L CB -0.997 40.472 42.059 -0.984 0.000 0.893 33 L HN 0.492 nan 8.230 nan 0.000 0.432 34 G N -0.662 108.301 108.800 0.270 0.000 2.421 34 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 34 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 34 G C 1.351 176.332 174.900 0.134 0.000 1.171 34 G CA 0.575 45.822 45.100 0.245 0.000 0.775 34 G HN 0.222 nan 8.290 nan 0.000 0.543 35 F N -0.344 119.766 119.950 0.266 0.000 2.325 35 F HA 0.163 4.689 4.527 -0.001 0.000 0.299 35 F C 2.124 178.063 175.800 0.231 0.000 1.090 35 F CA 0.414 58.546 58.000 0.220 0.000 1.392 35 F CB -0.342 38.763 39.000 0.174 0.000 1.053 35 F HN 0.167 nan 8.300 nan 0.000 0.521 36 F N -0.286 119.831 119.950 0.280 0.000 2.134 36 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 36 F C 1.805 177.588 175.800 -0.027 0.000 1.097 36 F CA 1.533 59.602 58.000 0.115 0.000 1.264 36 F CB -0.722 38.365 39.000 0.145 0.000 1.001 36 F HN -0.117 nan 8.300 nan 0.000 0.479 37 F N 0.382 120.455 119.950 0.205 0.000 2.699 37 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 37 F C 1.660 177.466 175.800 0.010 0.000 1.154 37 F CA 0.849 58.898 58.000 0.081 0.000 1.457 37 F CB -0.440 38.716 39.000 0.260 0.000 1.106 37 F HN -0.041 nan 8.300 nan 0.000 0.585 38 D N -0.506 119.973 120.400 0.133 0.000 2.349 38 D HA 0.061 4.700 4.640 -0.001 0.000 0.214 38 D C 0.683 177.013 176.300 0.051 0.000 1.063 38 D CA 0.114 54.169 54.000 0.091 0.000 0.847 38 D CB 0.024 40.872 40.800 0.081 0.000 0.933 38 D HN 0.112 nan 8.370 nan 0.000 0.513 39 R N 0.827 121.302 120.500 -0.041 0.000 2.679 39 R HA 0.013 4.353 4.340 -0.001 0.000 0.268 39 R C 1.182 177.449 176.300 -0.054 0.000 1.044 39 R CA 0.206 56.266 56.100 -0.067 0.000 1.105 39 R CB 0.492 30.668 30.300 -0.207 0.000 0.989 39 R HN 0.124 nan 8.270 nan 0.000 0.447 40 D N 0.353 120.741 120.400 -0.021 0.000 2.263 40 D HA -0.180 4.460 4.640 -0.001 0.000 0.208 40 D C 0.516 176.800 176.300 -0.026 0.000 0.971 40 D CA 1.123 55.117 54.000 -0.010 0.000 0.867 40 D CB 0.084 40.886 40.800 0.003 0.000 0.929 40 D HN 0.608 nan 8.370 nan 0.000 0.492 41 D N -0.239 120.126 120.400 -0.058 0.000 2.342 41 D HA 0.008 4.647 4.640 -0.001 0.000 0.221 41 D C 1.218 177.460 176.300 -0.097 0.000 1.101 41 D CA -0.169 53.796 54.000 -0.059 0.000 0.837 41 D CB 0.539 41.310 40.800 -0.049 0.000 0.938 41 D HN 0.351 nan 8.370 nan 0.000 0.508 42 V N -0.015 119.817 119.914 -0.137 0.000 3.278 42 V HA 0.417 4.537 4.120 -0.001 0.000 0.215 42 V C 0.906 177.002 176.094 0.005 0.000 1.287 42 V CA 0.231 62.435 62.300 -0.159 0.000 1.302 42 V CB -0.563 30.948 31.823 -0.520 0.000 1.228 42 V HN 0.302 nan 8.190 nan 0.000 0.523 43 A N 1.008 123.837 122.820 0.015 0.000 2.519 43 A HA -0.198 4.122 4.320 -0.001 0.000 0.297 43 A C -0.162 177.505 177.584 0.138 0.000 1.472 43 A CA 0.832 52.914 52.037 0.076 0.000 0.739 43 A CB -1.971 17.062 19.000 0.056 0.000 1.096 43 A HN 0.483 nan 8.150 nan 0.000 0.414 44 L N 0.342 121.688 121.223 0.204 0.000 2.445 44 L HA 0.275 4.615 4.340 -0.001 0.000 0.252 44 L C 1.393 178.338 176.870 0.125 0.000 1.105 44 L CA 0.028 54.978 54.840 0.183 0.000 0.943 44 L CB 1.034 43.255 42.059 0.270 0.000 1.277 44 L HN 0.732 nan 8.230 nan 0.000 0.465 45 E N 2.116 122.356 120.200 0.067 0.000 2.070 45 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 45 E C 1.883 178.496 176.600 0.020 0.000 1.004 45 E CA 1.759 58.185 56.400 0.042 0.000 0.805 45 E CB 0.213 29.916 29.700 0.005 0.000 0.744 45 E HN 0.820 nan 8.360 nan 0.000 0.451 46 G N 0.210 108.985 108.800 -0.042 0.000 2.432 46 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 46 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 46 G C 1.612 176.458 174.900 -0.090 0.000 1.135 46 G CA 0.933 45.988 45.100 -0.076 0.000 0.767 46 G HN 0.240 nan 8.290 nan 0.000 0.550 47 V N 1.399 121.226 119.914 -0.144 0.000 2.379 47 V HA -0.011 4.108 4.120 -0.001 0.000 0.245 47 V C 3.133 179.156 176.094 -0.118 0.000 1.044 47 V CA 1.839 63.947 62.300 -0.319 0.000 1.036 47 V CB -1.039 30.422 31.823 -0.603 0.000 0.664 47 V HN 0.409 nan 8.190 nan 0.000 0.453 48 G N -0.761 108.102 108.800 0.105 0.000 2.440 48 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 48 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 48 G C 1.479 176.452 174.900 0.121 0.000 1.154 48 G CA 1.365 46.598 45.100 0.222 0.000 0.767 48 G HN 0.632 nan 8.290 nan 0.000 0.552 49 H N -0.471 118.590 119.070 -0.014 0.000 2.357 49 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 49 H C 2.035 177.328 175.328 -0.058 0.000 1.082 49 H CA 1.454 57.476 56.048 -0.044 0.000 1.342 49 H CB -0.378 29.353 29.762 -0.052 0.000 1.389 49 H HN 0.279 nan 8.280 nan 0.000 0.511 50 F N -0.092 119.684 119.950 -0.289 0.000 2.095 50 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 50 F C 1.579 177.120 175.800 -0.432 0.000 1.104 50 F CA 1.534 59.273 58.000 -0.435 0.000 1.232 50 F CB -0.579 38.084 39.000 -0.563 0.000 0.987 50 F HN 0.139 nan 8.300 nan 0.000 0.475 51 F N 0.484 120.367 119.950 -0.111 0.000 2.206 51 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 51 F C 2.428 178.072 175.800 -0.260 0.000 1.090 51 F CA 0.902 58.776 58.000 -0.209 0.000 1.323 51 F CB -0.904 38.149 39.000 0.089 0.000 1.028 51 F HN -0.156 nan 8.300 nan 0.000 0.492 52 R N 0.765 121.239 120.500 -0.044 0.000 2.096 52 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 52 R C 1.966 178.140 176.300 -0.210 0.000 1.127 52 R CA 1.234 57.277 56.100 -0.094 0.000 0.968 52 R CB -0.873 29.359 30.300 -0.113 0.000 0.861 52 R HN 0.417 nan 8.270 nan 0.000 0.440 53 E N 0.624 120.583 120.200 -0.402 0.000 2.110 53 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 53 E C 2.088 178.464 176.600 -0.373 0.000 0.988 53 E CA 0.867 57.026 56.400 -0.402 0.000 0.804 53 E CB -0.120 29.268 29.700 -0.519 0.000 0.745 53 E HN 0.250 nan 8.360 nan 0.000 0.458 54 L N 0.380 121.276 121.223 -0.545 0.000 2.156 54 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 54 L C 2.527 179.180 176.870 -0.362 0.000 1.095 54 L CA 0.595 55.028 54.840 -0.678 0.000 0.770 54 L CB -0.370 40.829 42.059 -1.434 0.000 0.914 54 L HN 0.141 nan 8.230 nan 0.000 0.439 55 A N 0.092 122.833 122.820 -0.132 0.000 1.902 55 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 55 A C 2.266 179.893 177.584 0.072 0.000 1.181 55 A CA 1.985 54.100 52.037 0.130 0.000 0.623 55 A CB -0.464 18.641 19.000 0.174 0.000 0.818 55 A HN 0.484 nan 8.150 nan 0.000 0.443 56 E N -0.536 119.659 120.200 -0.008 0.000 2.051 56 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 56 E C 1.991 178.589 176.600 -0.004 0.000 0.991 56 E CA 1.438 57.837 56.400 -0.002 0.000 0.799 56 E CB -0.145 29.533 29.700 -0.037 0.000 0.748 56 E HN 0.549 nan 8.360 nan 0.000 0.449 57 E N 0.806 120.973 120.200 -0.054 0.000 2.058 57 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 57 E C 1.872 178.503 176.600 0.051 0.000 0.997 57 E CA 1.499 57.875 56.400 -0.040 0.000 0.801 57 E CB 0.044 29.681 29.700 -0.104 0.000 0.746 57 E HN 0.067 nan 8.360 nan 0.000 0.450 58 K N 0.174 120.643 120.400 0.114 0.000 2.097 58 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 58 K C 2.312 179.057 176.600 0.240 0.000 1.049 58 K CA 1.401 57.839 56.287 0.252 0.000 0.933 58 K CB -0.446 32.232 32.500 0.298 0.000 0.717 58 K HN 0.199 nan 8.250 nan 0.000 0.442 59 R N 1.705 122.304 120.500 0.164 0.000 2.081 59 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 59 R C 1.843 178.205 176.300 0.104 0.000 1.131 59 R CA 1.620 57.802 56.100 0.136 0.000 0.960 59 R CB -0.034 30.329 30.300 0.104 0.000 0.856 59 R HN 0.230 nan 8.270 nan 0.000 0.436 60 E N -0.666 119.575 120.200 0.069 0.000 2.118 60 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 60 E C 1.901 178.516 176.600 0.026 0.000 0.992 60 E CA 1.148 57.568 56.400 0.033 0.000 0.804 60 E CB -0.217 29.481 29.700 -0.004 0.000 0.741 60 E HN 0.632 nan 8.360 nan 0.000 0.458 61 G N 1.087 109.912 108.800 0.041 0.000 2.418 61 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 61 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 61 G C 1.667 176.526 174.900 -0.069 0.000 1.158 61 G CA 0.857 45.958 45.100 0.003 0.000 0.771 61 G HN 0.352 nan 8.290 nan 0.000 0.545 62 A N 0.967 123.783 122.820 -0.007 0.000 1.877 62 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 62 A C 2.161 179.801 177.584 0.093 0.000 1.186 62 A CA 1.931 53.995 52.037 0.045 0.000 0.620 62 A CB -0.424 18.673 19.000 0.162 0.000 0.822 62 A HN 0.442 nan 8.150 nan 0.000 0.443 63 E N -0.897 119.365 120.200 0.103 0.000 2.110 63 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 63 E C 2.275 178.948 176.600 0.122 0.000 0.988 63 E CA 1.060 57.527 56.400 0.111 0.000 0.804 63 E CB -0.158 29.592 29.700 0.084 0.000 0.745 63 E HN 0.584 nan 8.360 nan 0.000 0.458 64 R N 0.764 121.343 120.500 0.131 0.000 2.115 64 R HA -0.104 4.235 4.340 -0.001 0.000 0.230 64 R C 2.206 178.720 176.300 0.356 0.000 1.111 64 R CA 0.778 57.003 56.100 0.208 0.000 0.976 64 R CB -0.084 30.305 30.300 0.149 0.000 0.870 64 R HN 0.173 nan 8.270 nan 0.000 0.445 65 L N 0.527 121.936 121.223 0.310 0.000 2.093 65 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 65 L C 2.295 179.275 176.870 0.183 0.000 1.085 65 L CA 1.019 56.010 54.840 0.252 0.000 0.755 65 L CB -0.198 41.906 42.059 0.074 0.000 0.904 65 L HN 0.247 nan 8.230 nan 0.000 0.435 66 L N -0.629 120.675 121.223 0.136 0.000 2.093 66 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 66 L C 2.588 179.509 176.870 0.085 0.000 1.085 66 L CA 1.226 56.124 54.840 0.096 0.000 0.755 66 L CB -0.452 41.686 42.059 0.132 0.000 0.904 66 L HN 0.329 nan 8.230 nan 0.000 0.435 67 E N 0.195 120.458 120.200 0.104 0.000 2.110 67 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 67 E C 2.169 178.779 176.600 0.017 0.000 0.988 67 E CA 1.255 57.693 56.400 0.063 0.000 0.804 67 E CB -0.104 29.644 29.700 0.081 0.000 0.745 67 E HN 0.416 nan 8.360 nan 0.000 0.458 68 F N 1.623 121.487 119.950 -0.143 0.000 2.134 68 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 68 F C 2.457 178.090 175.800 -0.279 0.000 1.097 68 F CA 1.932 59.730 58.000 -0.336 0.000 1.264 68 F CB -0.283 38.244 39.000 -0.789 0.000 1.001 68 F HN 0.060 nan 8.300 nan 0.000 0.479 69 Q N 0.982 120.752 119.800 -0.051 0.000 2.030 69 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 69 Q C 1.967 177.827 176.000 -0.234 0.000 0.986 69 Q CA 2.367 58.109 55.803 -0.103 0.000 0.843 69 Q CB -0.582 28.177 28.738 0.035 0.000 0.904 69 Q HN 0.355 nan 8.270 nan 0.000 0.420 70 N N 0.380 118.987 118.700 -0.155 0.000 2.120 70 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 70 N C 1.088 176.454 175.510 -0.239 0.000 1.024 70 N CA 1.395 54.355 53.050 -0.149 0.000 0.852 70 N CB -0.362 38.081 38.487 -0.074 0.000 1.003 70 N HN 0.333 nan 8.380 nan 0.000 0.424 71 D N 0.175 120.395 120.400 -0.300 0.000 2.218 71 D HA -0.075 4.565 4.640 -0.001 0.000 0.204 71 D C 1.433 177.433 176.300 -0.500 0.000 0.976 71 D CA 0.726 54.524 54.000 -0.337 0.000 0.853 71 D CB 0.122 40.743 40.800 -0.297 0.000 0.939 71 D HN 0.131 nan 8.370 nan 0.000 0.481 72 R N -0.798 119.249 120.500 -0.755 0.000 2.334 72 R HA 0.219 4.558 4.340 -0.001 0.000 0.216 72 R C 1.273 177.192 176.300 -0.635 0.000 0.905 72 R CA 0.544 56.081 56.100 -0.939 0.000 1.064 72 R CB 0.522 29.709 30.300 -1.856 0.000 1.046 72 R HN 0.200 nan 8.270 nan 0.000 0.508 73 G N -0.038 108.527 108.800 -0.392 0.000 2.176 73 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.232 73 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.232 73 G C 0.523 175.386 174.900 -0.062 0.000 0.986 73 G CA -0.022 44.967 45.100 -0.184 0.000 0.643 73 G HN 0.580 nan 8.290 nan 0.000 0.522 74 G N -0.772 108.005 108.800 -0.037 0.000 2.588 74 G HA2 0.568 4.527 3.960 -0.001 0.000 0.281 74 G HA3 0.568 4.527 3.960 -0.001 0.000 0.281 74 G C -0.040 174.879 174.900 0.031 0.000 1.236 74 G CA -0.119 45.063 45.100 0.138 0.000 0.969 74 G HN 0.559 nan 8.290 nan 0.000 0.504 75 R N -0.105 120.412 120.500 0.029 0.000 2.360 75 R HA 0.535 4.875 4.340 -0.001 0.000 0.318 75 R C 0.002 176.278 176.300 -0.040 0.000 0.950 75 R CA -0.632 55.466 56.100 -0.004 0.000 0.837 75 R CB 1.069 31.369 30.300 0.000 0.000 1.165 75 R HN 0.620 nan 8.270 nan 0.000 0.458 76 A N 5.632 128.412 122.820 -0.067 0.000 2.520 76 A HA 0.291 4.610 4.320 -0.001 0.000 0.245 76 A C -0.520 176.914 177.584 -0.249 0.000 1.072 76 A CA 0.123 52.033 52.037 -0.212 0.000 0.761 76 A CB 0.168 19.038 19.000 -0.217 0.000 1.004 76 A HN 0.720 nan 8.150 nan 0.000 0.499 77 L N 2.644 123.650 121.223 -0.363 0.000 2.406 77 L HA 0.487 4.827 4.340 -0.001 0.000 0.272 77 L C -1.209 175.455 176.870 -0.343 0.000 0.980 77 L CA -0.295 54.416 54.840 -0.215 0.000 0.831 77 L CB 1.694 43.702 42.059 -0.084 0.000 1.253 77 L HN 0.687 nan 8.230 nan 0.000 0.406 78 F N 1.689 121.653 119.950 0.023 0.000 2.422 78 F HA 0.523 5.049 4.527 -0.001 0.000 0.333 78 F C 0.489 176.301 175.800 0.019 0.000 1.095 78 F CA -0.451 57.563 58.000 0.023 0.000 1.038 78 F CB 1.411 40.422 39.000 0.017 0.000 1.156 78 F HN 0.372 nan 8.300 nan 0.000 0.483 79 Q N 0.861 120.776 119.800 0.190 0.000 2.445 79 Q HA 0.289 4.628 4.340 -0.001 0.000 0.281 79 Q C -1.098 174.972 176.000 0.115 0.000 1.101 79 Q CA -1.005 54.870 55.803 0.119 0.000 0.833 79 Q CB 1.572 30.355 28.738 0.074 0.000 1.416 79 Q HN 0.510 nan 8.270 nan 0.000 0.451 80 D N 0.444 120.891 120.400 0.078 0.000 2.478 80 D HA 0.041 4.681 4.640 -0.001 0.000 0.234 80 D C -0.342 175.998 176.300 0.067 0.000 1.154 80 D CA 0.286 54.322 54.000 0.061 0.000 0.874 80 D CB 0.590 41.421 40.800 0.052 0.000 1.198 80 D HN 0.048 nan 8.370 nan 0.000 0.455 81 V N 3.862 123.803 119.914 0.045 0.000 2.334 81 V HA 0.034 4.154 4.120 -0.001 0.000 0.267 81 V C 0.592 176.760 176.094 0.122 0.000 1.040 81 V CA -0.707 61.627 62.300 0.056 0.000 0.866 81 V CB 0.751 32.549 31.823 -0.043 0.000 1.019 81 V HN 0.317 nan 8.190 nan 0.000 0.468 82 Q N 3.938 123.822 119.800 0.140 0.000 2.392 82 Q HA 0.129 4.469 4.340 -0.001 0.000 0.262 82 Q C 0.434 176.583 176.000 0.250 0.000 1.003 82 Q CA -0.033 55.862 55.803 0.154 0.000 0.888 82 Q CB 0.907 29.705 28.738 0.099 0.000 1.260 82 Q HN 0.850 nan 8.270 nan 0.000 0.435 83 K N 1.674 122.196 120.400 0.203 0.000 2.319 83 K HA 0.310 4.629 4.320 -0.001 0.000 0.265 83 K C -2.237 174.378 176.600 0.024 0.000 1.000 83 K CA -1.283 55.078 56.287 0.123 0.000 0.943 83 K CB -0.381 32.152 32.500 0.054 0.000 0.950 83 K HN 0.166 nan 8.250 nan 0.000 0.485 84 P HA -0.062 nan 4.420 nan 0.000 0.271 84 P C 0.330 177.635 177.300 0.009 0.000 1.233 84 P CA -0.273 62.845 63.100 0.030 0.000 0.789 84 P CB 0.705 32.486 31.700 0.136 0.000 0.951 85 S N -0.610 115.121 115.700 0.051 0.000 2.447 85 S HA -0.102 4.368 4.470 -0.001 0.000 0.233 85 S C 0.477 174.925 174.600 -0.254 0.000 1.006 85 S CA 0.757 58.923 58.200 -0.057 0.000 0.957 85 S CB -0.425 62.776 63.200 0.002 0.000 0.773 85 S HN 0.544 nan 8.310 nan 0.000 0.507 86 Q N -0.514 118.966 119.800 -0.533 0.000 2.456 86 Q HA 0.423 4.763 4.340 -0.001 0.000 0.283 86 Q C -0.837 174.649 176.000 -0.857 0.000 1.084 86 Q CA -0.768 54.500 55.803 -0.892 0.000 0.801 86 Q CB 1.826 29.616 28.738 -1.579 0.000 1.434 86 Q HN 0.020 nan 8.270 nan 0.000 0.419 87 D N 0.421 120.428 120.400 -0.655 0.000 2.355 87 D HA 0.064 4.703 4.640 -0.001 0.000 0.206 87 D C -0.462 175.520 176.300 -0.529 0.000 1.010 87 D CA 0.894 54.635 54.000 -0.432 0.000 0.875 87 D CB 0.858 41.520 40.800 -0.229 0.000 0.966 87 D HN 0.400 nan 8.370 nan 0.000 0.512 88 E N -0.798 118.922 120.200 -0.800 0.000 2.248 88 E HA 0.257 4.606 4.350 -0.001 0.000 0.267 88 E C -0.488 175.348 176.600 -1.273 0.000 0.877 88 E CA -0.573 55.306 56.400 -0.869 0.000 0.759 88 E CB 1.848 31.352 29.700 -0.328 0.000 1.182 88 E HN 0.023 nan 8.360 nan 0.000 0.418 89 W N 1.795 122.168 121.300 -1.544 0.000 3.005 89 W HA 0.322 4.982 4.660 -0.000 0.000 0.374 89 W C 0.979 177.264 176.519 -0.390 0.000 1.076 89 W CA 0.279 57.124 57.345 -0.834 0.000 1.794 89 W CB 0.989 30.019 29.460 -0.718 0.000 1.113 89 W HN 0.934 nan 8.180 nan 0.000 0.584 90 G N 1.046 109.760 108.800 -0.144 0.000 2.598 90 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 90 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 90 G C 0.049 175.162 174.900 0.354 0.000 1.302 90 G CA -0.308 44.879 45.100 0.145 0.000 0.903 90 G HN -0.023 nan 8.290 nan 0.000 0.575 91 K N -0.921 119.661 120.400 0.304 0.000 2.118 91 K HA 0.569 4.888 4.320 -0.001 0.000 0.240 91 K C 2.113 178.995 176.600 0.469 0.000 1.035 91 K CA 0.486 56.994 56.287 0.368 0.000 0.899 91 K CB 0.384 33.015 32.500 0.218 0.000 1.085 91 K HN 0.798 nan 8.250 nan 0.000 0.498 92 T N 0.815 115.614 114.554 0.409 0.000 2.665 92 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 92 T C 1.992 176.783 174.700 0.151 0.000 1.035 92 T CA 2.007 64.250 62.100 0.238 0.000 1.151 92 T CB -0.223 68.669 68.868 0.040 0.000 0.862 92 T HN 0.620 nan 8.240 nan 0.000 0.438 93 Q N 0.591 120.438 119.800 0.077 0.000 2.084 93 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 93 Q C 2.168 178.231 176.000 0.106 0.000 0.978 93 Q CA 1.555 57.377 55.803 0.032 0.000 0.844 93 Q CB -0.057 28.677 28.738 -0.008 0.000 0.898 93 Q HN 0.638 nan 8.270 nan 0.000 0.426 94 E N -0.138 120.155 120.200 0.154 0.000 2.106 94 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 94 E C 1.885 178.615 176.600 0.217 0.000 0.984 94 E CA 0.852 57.348 56.400 0.160 0.000 0.806 94 E CB -0.102 29.689 29.700 0.152 0.000 0.750 94 E HN 0.451 nan 8.360 nan 0.000 0.458 95 A N 1.030 124.039 122.820 0.316 0.000 1.898 95 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 95 A C 2.122 179.870 177.584 0.272 0.000 1.181 95 A CA 1.393 53.626 52.037 0.327 0.000 0.620 95 A CB -0.369 18.976 19.000 0.574 0.000 0.819 95 A HN 0.173 nan 8.150 nan 0.000 0.442 96 M N 0.062 119.857 119.600 0.324 0.000 2.229 96 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 96 M C 1.682 178.106 176.300 0.206 0.000 1.063 96 M CA 1.735 57.225 55.300 0.317 0.000 1.114 96 M CB -0.490 32.205 32.600 0.158 0.000 1.387 96 M HN 0.540 nan 8.290 nan 0.000 0.420 97 E N -0.687 119.601 120.200 0.147 0.000 2.106 97 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 97 E C 1.956 178.620 176.600 0.106 0.000 0.984 97 E CA 1.141 57.606 56.400 0.107 0.000 0.806 97 E CB -0.253 29.497 29.700 0.083 0.000 0.750 97 E HN 0.628 nan 8.360 nan 0.000 0.458 98 A N 1.293 124.184 122.820 0.118 0.000 1.930 98 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 98 A C 2.349 179.955 177.584 0.036 0.000 1.175 98 A CA 1.539 53.631 52.037 0.093 0.000 0.627 98 A CB -0.532 18.568 19.000 0.166 0.000 0.815 98 A HN 0.291 nan 8.150 nan 0.000 0.443 99 A N -0.416 122.443 122.820 0.066 0.000 1.898 99 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 99 A C 2.116 179.796 177.584 0.159 0.000 1.181 99 A CA 1.649 53.762 52.037 0.127 0.000 0.620 99 A CB -0.605 18.669 19.000 0.457 0.000 0.819 99 A HN 0.712 nan 8.150 nan 0.000 0.442 100 L N -0.143 121.175 121.223 0.160 0.000 2.046 100 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 100 L C 2.595 179.510 176.870 0.075 0.000 1.077 100 L CA 2.256 57.168 54.840 0.120 0.000 0.747 100 L CB -0.732 41.387 42.059 0.100 0.000 0.896 100 L HN 0.324 nan 8.230 nan 0.000 0.432 101 A N -0.697 122.158 122.820 0.059 0.000 1.930 101 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 101 A C 2.416 180.012 177.584 0.020 0.000 1.175 101 A CA 1.978 54.036 52.037 0.036 0.000 0.627 101 A CB -0.674 18.346 19.000 0.034 0.000 0.815 101 A HN 0.615 nan 8.150 nan 0.000 0.443 102 M N -0.895 118.708 119.600 0.005 0.000 2.175 102 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 102 M C 1.726 178.020 176.300 -0.009 0.000 1.063 102 M CA 1.672 56.953 55.300 -0.033 0.000 1.119 102 M CB -0.119 32.407 32.600 -0.122 0.000 1.377 102 M HN 0.315 nan 8.290 nan 0.000 0.415 103 E N 0.674 120.898 120.200 0.040 0.000 2.107 103 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 103 E C 1.883 178.502 176.600 0.032 0.000 0.982 103 E CA 1.115 57.549 56.400 0.056 0.000 0.809 103 E CB -0.231 29.533 29.700 0.107 0.000 0.756 103 E HN 0.604 nan 8.360 nan 0.000 0.459 104 K N 0.769 121.187 120.400 0.031 0.000 2.097 104 K HA -0.133 4.186 4.320 -0.001 0.000 0.205 104 K C 1.994 178.600 176.600 0.009 0.000 1.050 104 K CA 1.192 57.492 56.287 0.020 0.000 0.938 104 K CB -0.147 32.366 32.500 0.021 0.000 0.718 104 K HN -0.013 nan 8.250 nan 0.000 0.442 105 N N 1.091 119.792 118.700 0.003 0.000 2.142 105 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 105 N C 1.689 177.190 175.510 -0.016 0.000 1.023 105 N CA 0.683 53.729 53.050 -0.006 0.000 0.852 105 N CB -0.039 38.442 38.487 -0.010 0.000 0.998 105 N HN 0.011 nan 8.380 nan 0.000 0.424 106 L N 0.734 121.938 121.223 -0.032 0.000 2.093 106 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 106 L C 1.833 178.690 176.870 -0.023 0.000 1.085 106 L CA 1.555 56.356 54.840 -0.066 0.000 0.755 106 L CB -1.195 40.791 42.059 -0.121 0.000 0.904 106 L HN 0.254 nan 8.230 nan 0.000 0.435 107 N N -0.683 118.019 118.700 0.003 0.000 2.120 107 N HA -0.260 4.479 4.740 -0.001 0.000 0.188 107 N C 1.936 177.455 175.510 0.015 0.000 1.024 107 N CA 1.482 54.545 53.050 0.022 0.000 0.852 107 N CB -0.163 38.337 38.487 0.022 0.000 1.003 107 N HN 0.423 nan 8.380 nan 0.000 0.424 108 Q N 0.005 119.810 119.800 0.008 0.000 2.170 108 Q HA 0.107 4.447 4.340 -0.001 0.000 0.203 108 Q C 1.785 177.792 176.000 0.011 0.000 0.976 108 Q CA 1.717 57.525 55.803 0.008 0.000 0.858 108 Q CB -0.594 28.147 28.738 0.006 0.000 0.907 108 Q HN 0.430 nan 8.270 nan 0.000 0.433 109 A N -0.229 122.595 122.820 0.007 0.000 1.930 109 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 109 A C 2.043 179.639 177.584 0.019 0.000 1.175 109 A CA 1.198 53.241 52.037 0.010 0.000 0.627 109 A CB -0.610 18.392 19.000 0.002 0.000 0.815 109 A HN 0.438 nan 8.150 nan 0.000 0.443 110 L N -0.692 120.545 121.223 0.025 0.000 2.056 110 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 110 L C 2.479 179.379 176.870 0.049 0.000 1.078 110 L CA 0.899 55.756 54.840 0.028 0.000 0.749 110 L CB -0.428 41.663 42.059 0.054 0.000 0.901 110 L HN 0.361 nan 8.230 nan 0.000 0.433 111 L N -0.641 120.605 121.223 0.039 0.000 2.083 111 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 111 L C 2.149 179.060 176.870 0.067 0.000 1.083 111 L CA 0.925 55.790 54.840 0.042 0.000 0.752 111 L CB -0.600 41.464 42.059 0.007 0.000 0.899 111 L HN 0.273 nan 8.230 nan 0.000 0.433 112 D N 0.004 120.431 120.400 0.044 0.000 2.117 112 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 112 D C 2.058 178.386 176.300 0.046 0.000 0.982 112 D CA 1.003 55.027 54.000 0.040 0.000 0.828 112 D CB -0.131 40.683 40.800 0.023 0.000 0.967 112 D HN 0.128 nan 8.370 nan 0.000 0.464 113 L N 0.209 121.457 121.223 0.042 0.000 2.083 113 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 113 L C 2.122 179.019 176.870 0.045 0.000 1.083 113 L CA 1.829 56.685 54.840 0.027 0.000 0.752 113 L CB -0.708 41.352 42.059 0.002 0.000 0.899 113 L HN 0.096 nan 8.230 nan 0.000 0.433 114 H N -0.887 118.181 119.070 -0.004 0.000 2.389 114 H HA -0.048 4.507 4.556 -0.001 0.000 0.299 114 H C 2.107 177.443 175.328 0.014 0.000 1.081 114 H CA 1.523 57.575 56.048 0.007 0.000 1.345 114 H CB 0.147 29.911 29.762 0.003 0.000 1.393 114 H HN 0.448 nan 8.280 nan 0.000 0.520 115 A N 0.371 123.302 122.820 0.185 0.000 1.930 115 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 115 A C 2.271 179.885 177.584 0.049 0.000 1.175 115 A CA 1.351 53.461 52.037 0.121 0.000 0.627 115 A CB -0.683 18.366 19.000 0.082 0.000 0.815 115 A HN 0.486 nan 8.150 nan 0.000 0.443 116 L N 0.067 121.306 121.223 0.027 0.000 2.056 116 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 116 L C 2.343 179.204 176.870 -0.014 0.000 1.078 116 L CA 2.287 57.128 54.840 0.002 0.000 0.749 116 L CB -1.009 41.047 42.059 -0.005 0.000 0.901 116 L HN 0.271 nan 8.230 nan 0.000 0.433 117 G N -1.613 107.163 108.800 -0.039 0.000 2.432 117 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.219 117 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.219 117 G C 1.558 176.423 174.900 -0.058 0.000 1.135 117 G CA 0.863 45.929 45.100 -0.056 0.000 0.767 117 G HN 0.480 nan 8.290 nan 0.000 0.550 118 S N 0.978 116.641 115.700 -0.062 0.000 2.368 118 S HA 0.027 4.497 4.470 -0.001 0.000 0.224 118 S C 2.782 177.388 174.600 0.010 0.000 1.029 118 S CA 1.085 59.279 58.200 -0.011 0.000 0.988 118 S CB -0.324 62.907 63.200 0.052 0.000 0.838 118 S HN 0.563 nan 8.310 nan 0.000 0.462 119 A N 1.697 124.523 122.820 0.011 0.000 1.969 119 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 119 A C 1.896 179.483 177.584 0.005 0.000 1.169 119 A CA 1.048 53.091 52.037 0.010 0.000 0.635 119 A CB -0.212 18.793 19.000 0.008 0.000 0.810 119 A HN 0.225 nan 8.150 nan 0.000 0.445 120 R N -1.069 119.431 120.500 -0.000 0.000 2.334 120 R HA 0.385 4.725 4.340 -0.001 0.000 0.220 120 R C 0.746 177.053 176.300 0.012 0.000 0.917 120 R CA 0.499 56.599 56.100 -0.000 0.000 1.073 120 R CB -1.231 29.062 30.300 -0.012 0.000 1.056 120 R HN 0.847 nan 8.270 nan 0.000 0.506 121 A N 2.122 124.951 122.820 0.015 0.000 2.519 121 A HA -0.193 4.126 4.320 -0.001 0.000 0.297 121 A C -0.255 177.354 177.584 0.041 0.000 1.472 121 A CA 0.973 53.025 52.037 0.024 0.000 0.739 121 A CB -1.602 17.413 19.000 0.024 0.000 1.096 121 A HN 0.286 nan 8.150 nan 0.000 0.414 122 D N 0.265 120.693 120.400 0.046 0.000 2.485 122 D HA 0.387 5.026 4.640 -0.001 0.000 0.256 122 D C -0.861 175.495 176.300 0.093 0.000 1.141 122 D CA -1.572 52.486 54.000 0.097 0.000 0.942 122 D CB 0.812 41.690 40.800 0.131 0.000 1.003 122 D HN 0.274 nan 8.370 nan 0.000 0.507 123 P HA -0.152 nan 4.420 nan 0.000 0.221 123 P C 1.362 178.744 177.300 0.136 0.000 1.150 123 P CA 0.760 63.912 63.100 0.086 0.000 0.800 123 P CB 0.232 31.982 31.700 0.084 0.000 0.787 124 H N 0.384 119.522 119.070 0.114 0.000 2.357 124 H HA -0.073 4.483 4.556 -0.001 0.000 0.301 124 H C 1.883 177.374 175.328 0.272 0.000 1.082 124 H CA 1.009 57.160 56.048 0.171 0.000 1.342 124 H CB -0.364 29.477 29.762 0.131 0.000 1.389 124 H HN -0.051 nan 8.280 nan 0.000 0.511 125 L N 0.900 122.297 121.223 0.290 0.000 2.017 125 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 125 L C 2.703 179.595 176.870 0.037 0.000 1.073 125 L CA 1.642 56.608 54.840 0.210 0.000 0.745 125 L CB -1.181 41.025 42.059 0.245 0.000 0.894 125 L HN 0.318 nan 8.230 nan 0.000 0.432 126 C N -0.045 119.219 119.300 -0.059 0.000 2.413 126 C HA -0.178 4.281 4.460 -0.001 0.000 0.276 126 C C 2.518 177.528 174.990 0.034 0.000 1.248 126 C CA 1.122 60.009 59.018 -0.218 0.000 1.742 126 C CB -1.218 26.325 27.740 -0.328 0.000 2.017 126 C HN 0.758 nan 8.230 nan 0.000 0.481 127 D N -0.339 120.091 120.400 0.049 0.000 2.117 127 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 127 D C 1.885 178.217 176.300 0.053 0.000 0.987 127 D CA 1.090 55.120 54.000 0.051 0.000 0.829 127 D CB -0.298 40.524 40.800 0.038 0.000 0.961 127 D HN 0.454 nan 8.370 nan 0.000 0.460 128 F N 0.863 120.750 119.950 -0.105 0.000 2.095 128 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 128 F C 1.817 177.674 175.800 0.095 0.000 1.104 128 F CA 1.440 59.424 58.000 -0.026 0.000 1.232 128 F CB -0.355 38.503 39.000 -0.238 0.000 0.987 128 F HN 0.016 nan 8.300 nan 0.000 0.475 129 L N -0.026 121.189 121.223 -0.014 0.000 2.056 129 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 129 L C 2.445 179.346 176.870 0.052 0.000 1.078 129 L CA 1.615 56.451 54.840 -0.007 0.000 0.749 129 L CB -0.863 41.250 42.059 0.090 0.000 0.901 129 L HN 0.184 nan 8.230 nan 0.000 0.433 130 E N -0.098 120.139 120.200 0.063 0.000 2.058 130 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 130 E C 2.325 178.860 176.600 -0.109 0.000 0.997 130 E CA 1.659 58.061 56.400 0.003 0.000 0.801 130 E CB -0.080 29.636 29.700 0.028 0.000 0.746 130 E HN 0.354 nan 8.360 nan 0.000 0.450 131 S N -0.274 115.298 115.700 -0.214 0.000 2.402 131 S HA -0.088 4.381 4.470 -0.001 0.000 0.229 131 S C 1.421 175.613 174.600 -0.680 0.000 1.021 131 S CA 0.848 58.770 58.200 -0.462 0.000 0.974 131 S CB -0.050 62.765 63.200 -0.642 0.000 0.800 131 S HN 0.343 nan 8.310 nan 0.000 0.484 132 H N -2.117 116.798 119.070 -0.258 0.000 2.986 132 H HA 0.305 4.860 4.556 -0.001 0.000 0.267 132 H C 0.415 175.315 175.328 -0.712 0.000 1.072 132 H CA 0.152 55.914 56.048 -0.477 0.000 1.202 132 H CB 0.465 29.825 29.762 -0.671 0.000 1.535 132 H HN 0.408 nan 8.280 nan 0.000 0.522 133 Y N -0.357 119.853 120.300 -0.150 0.000 2.846 133 Y HA 0.135 4.685 4.550 -0.000 0.000 0.258 133 Y C 2.330 178.198 175.900 -0.054 0.000 1.077 133 Y CA -0.092 57.958 58.100 -0.084 0.000 1.270 133 Y CB 0.140 38.547 38.460 -0.088 0.000 1.476 133 Y HN -0.123 nan 8.280 nan 0.000 0.460 134 L N 0.207 121.482 121.223 0.087 0.000 2.046 134 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 134 L C 1.736 178.603 176.870 -0.006 0.000 1.077 134 L CA 2.137 56.997 54.840 0.033 0.000 0.747 134 L CB -0.361 41.692 42.059 -0.010 0.000 0.896 134 L HN 0.223 nan 8.230 nan 0.000 0.432 135 D N 0.017 120.397 120.400 -0.035 0.000 2.183 135 D HA -0.133 4.506 4.640 -0.001 0.000 0.203 135 D C 2.159 178.435 176.300 -0.041 0.000 0.969 135 D CA 0.929 54.903 54.000 -0.043 0.000 0.842 135 D CB 0.204 40.970 40.800 -0.058 0.000 0.957 135 D HN 0.090 nan 8.370 nan 0.000 0.484 136 K N 0.151 120.520 120.400 -0.051 0.000 2.097 136 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 136 K C 1.950 178.539 176.600 -0.018 0.000 1.049 136 K CA 0.924 57.181 56.287 -0.051 0.000 0.933 136 K CB 0.046 32.495 32.500 -0.086 0.000 0.717 136 K HN 0.174 nan 8.250 nan 0.000 0.442 137 E N 0.579 120.786 120.200 0.012 0.000 2.047 137 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 137 E C 2.212 178.819 176.600 0.011 0.000 0.987 137 E CA 0.785 57.202 56.400 0.029 0.000 0.799 137 E CB -0.332 29.398 29.700 0.051 0.000 0.752 137 E HN 0.024 nan 8.360 nan 0.000 0.449 138 V N 2.132 122.045 119.914 -0.001 0.000 2.287 138 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 138 V C 2.341 178.427 176.094 -0.013 0.000 1.053 138 V CA 1.634 63.929 62.300 -0.008 0.000 1.027 138 V CB -0.344 31.468 31.823 -0.018 0.000 0.646 138 V HN 0.163 nan 8.190 nan 0.000 0.447 139 K N -0.474 119.914 120.400 -0.021 0.000 2.057 139 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 139 K C 2.058 178.644 176.600 -0.024 0.000 1.049 139 K CA 1.191 57.461 56.287 -0.027 0.000 0.931 139 K CB -0.710 31.769 32.500 -0.034 0.000 0.714 139 K HN 0.361 nan 8.250 nan 0.000 0.440 140 L N 1.340 122.554 121.223 -0.015 0.000 2.056 140 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 140 L C 2.075 178.957 176.870 0.020 0.000 1.078 140 L CA 1.310 56.149 54.840 -0.002 0.000 0.749 140 L CB -0.345 41.714 42.059 -0.001 0.000 0.901 140 L HN 0.041 nan 8.230 nan 0.000 0.433 141 I N -0.475 120.108 120.570 0.022 0.000 2.286 141 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 141 I C 2.441 178.561 176.117 0.006 0.000 1.115 141 I CA 1.215 62.533 61.300 0.029 0.000 1.392 141 I CB -0.309 37.707 38.000 0.026 0.000 1.065 141 I HN 0.255 nan 8.210 nan 0.000 0.418 142 K N 1.791 122.183 120.400 -0.013 0.000 2.026 142 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 142 K C 2.049 178.610 176.600 -0.065 0.000 1.048 142 K CA 1.701 57.969 56.287 -0.030 0.000 0.929 142 K CB -0.289 32.192 32.500 -0.031 0.000 0.713 142 K HN 0.092 nan 8.250 nan 0.000 0.439 143 K N -0.120 120.227 120.400 -0.088 0.000 2.063 143 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 143 K C 2.082 178.500 176.600 -0.303 0.000 1.048 143 K CA 1.875 58.036 56.287 -0.210 0.000 0.928 143 K CB -0.133 32.273 32.500 -0.155 0.000 0.713 143 K HN 0.195 nan 8.250 nan 0.000 0.442 144 M N -0.255 119.293 119.600 -0.086 0.000 2.175 144 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 144 M C 2.215 178.517 176.300 0.003 0.000 1.063 144 M CA 1.613 56.921 55.300 0.013 0.000 1.119 144 M CB -0.289 32.390 32.600 0.132 0.000 1.377 144 M HN 0.391 nan 8.290 nan 0.000 0.415 145 G N 0.482 109.273 108.800 -0.014 0.000 2.402 145 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 145 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 145 G C 1.282 176.174 174.900 -0.015 0.000 1.162 145 G CA 0.784 45.880 45.100 -0.005 0.000 0.777 145 G HN 0.362 nan 8.290 nan 0.000 0.539 146 N N 0.637 119.307 118.700 -0.050 0.000 2.104 146 N HA -0.102 4.637 4.740 -0.001 0.000 0.190 146 N C 1.897 177.451 175.510 0.073 0.000 1.024 146 N CA 1.179 54.218 53.050 -0.018 0.000 0.853 146 N CB -0.596 37.854 38.487 -0.062 0.000 1.008 146 N HN 0.302 nan 8.380 nan 0.000 0.424 147 H N 0.796 119.873 119.070 0.011 0.000 2.353 147 H HA 0.067 4.622 4.556 -0.001 0.000 0.300 147 H C 2.278 177.497 175.328 -0.182 0.000 1.090 147 H CA 0.581 56.631 56.048 0.004 0.000 1.327 147 H CB -0.555 29.193 29.762 -0.023 0.000 1.383 147 H HN 0.163 nan 8.280 nan 0.000 0.508 148 L N -0.198 121.029 121.223 0.007 0.000 2.083 148 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 148 L C 2.422 179.242 176.870 -0.083 0.000 1.083 148 L CA 1.502 56.301 54.840 -0.069 0.000 0.752 148 L CB -0.518 41.533 42.059 -0.014 0.000 0.899 148 L HN 0.240 nan 8.230 nan 0.000 0.433 149 T N -0.687 113.846 114.554 -0.035 0.000 2.746 149 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 149 T C 1.728 176.403 174.700 -0.042 0.000 1.039 149 T CA 1.236 63.320 62.100 -0.027 0.000 1.142 149 T CB -0.199 68.668 68.868 -0.001 0.000 0.866 149 T HN 0.329 nan 8.240 nan 0.000 0.444 150 N N 0.997 119.676 118.700 -0.034 0.000 2.216 150 N HA 0.070 4.809 4.740 -0.001 0.000 0.183 150 N C 1.892 177.276 175.510 -0.210 0.000 1.017 150 N CA 0.717 53.750 53.050 -0.027 0.000 0.861 150 N CB -0.239 38.359 38.487 0.185 0.000 0.986 150 N HN 0.338 nan 8.380 nan 0.000 0.428 151 L N 0.970 121.917 121.223 -0.459 0.000 2.093 151 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 151 L C 2.436 179.180 176.870 -0.210 0.000 1.085 151 L CA 1.015 55.560 54.840 -0.492 0.000 0.755 151 L CB -0.143 41.581 42.059 -0.558 0.000 0.904 151 L HN 0.064 nan 8.230 nan 0.000 0.435 152 R N -0.603 119.815 120.500 -0.138 0.000 2.092 152 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 152 R C 2.369 178.641 176.300 -0.047 0.000 1.119 152 R CA 0.998 57.056 56.100 -0.070 0.000 0.970 152 R CB -0.281 29.991 30.300 -0.047 0.000 0.864 152 R HN 0.262 nan 8.270 nan 0.000 0.440 153 R N 1.162 121.635 120.500 -0.045 0.000 2.092 153 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 153 R C 1.868 178.164 176.300 -0.006 0.000 1.119 153 R CA 1.662 57.753 56.100 -0.015 0.000 0.970 153 R CB 0.034 30.334 30.300 -0.000 0.000 0.864 153 R HN 0.264 nan 8.270 nan 0.000 0.440 154 V N -2.681 117.223 119.914 -0.016 0.000 3.608 154 V HA 0.331 4.450 4.120 -0.001 0.000 0.269 154 V C 1.861 177.959 176.094 0.007 0.000 1.245 154 V CA 0.867 63.173 62.300 0.010 0.000 1.138 154 V CB 0.219 32.064 31.823 0.036 0.000 0.841 154 V HN 0.277 nan 8.190 nan 0.000 0.451 155 A N 0.634 123.448 122.820 -0.011 0.000 2.067 155 A HA 0.546 4.865 4.320 -0.001 0.000 0.219 155 A C 1.390 178.979 177.584 0.009 0.000 1.158 155 A CA 1.421 53.457 52.037 -0.001 0.000 0.661 155 A CB -0.585 18.408 19.000 -0.011 0.000 0.801 155 A HN 1.219 nan 8.150 nan 0.000 0.452 169 L N 2.414 123.680 121.223 0.072 0.000 2.046 169 L HA 0.232 4.572 4.340 -0.001 0.000 0.208 169 L C 2.329 179.293 176.870 0.158 0.000 1.077 169 L CA 2.924 57.827 54.840 0.103 0.000 0.747 169 L CB -1.259 40.838 42.059 0.063 0.000 0.896 169 L HN 1.056 nan 8.230 nan 0.000 0.432 170 G N -1.183 107.682 108.800 0.108 0.000 2.440 170 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 170 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 170 G C 1.493 176.472 174.900 0.132 0.000 1.154 170 G CA 0.789 45.952 45.100 0.106 0.000 0.767 170 G HN 0.568 nan 8.290 nan 0.000 0.552 171 E N -0.687 119.589 120.200 0.126 0.000 2.085 171 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 171 E C 2.045 178.761 176.600 0.193 0.000 0.994 171 E CA 0.999 57.484 56.400 0.141 0.000 0.801 171 E CB -0.333 29.445 29.700 0.130 0.000 0.743 171 E HN 0.536 nan 8.360 nan 0.000 0.453 172 Y N 1.120 121.466 120.300 0.077 0.000 2.128 172 Y HA -0.214 4.336 4.550 -0.001 0.000 0.284 172 Y C 1.900 177.826 175.900 0.044 0.000 1.154 172 Y CA 1.832 59.966 58.100 0.057 0.000 1.149 172 Y CB -0.256 38.227 38.460 0.039 0.000 0.976 172 Y HN 0.035 nan 8.280 nan 0.000 0.505 173 L N -1.197 120.070 121.223 0.073 0.000 2.131 173 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 173 L C 2.319 179.141 176.870 -0.081 0.000 1.092 173 L CA 1.410 56.217 54.840 -0.056 0.000 0.759 173 L CB -0.726 41.378 42.059 0.075 0.000 0.903 173 L HN 0.301 nan 8.230 nan 0.000 0.435 174 F N 0.942 120.813 119.950 -0.132 0.000 2.146 174 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 174 F C 2.644 178.303 175.800 -0.236 0.000 1.096 174 F CA 1.609 59.508 58.000 -0.169 0.000 1.275 174 F CB -0.122 38.789 39.000 -0.148 0.000 1.008 174 F HN 0.054 nan 8.300 nan 0.000 0.480 175 E N 0.519 120.615 120.200 -0.173 0.000 2.110 175 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 175 E C 2.231 178.601 176.600 -0.383 0.000 0.988 175 E CA 0.951 57.173 56.400 -0.297 0.000 0.804 175 E CB -0.103 29.510 29.700 -0.146 0.000 0.745 175 E HN 0.315 nan 8.360 nan 0.000 0.458 176 R N -0.090 120.152 120.500 -0.430 0.000 2.090 176 R HA 0.028 4.368 4.340 -0.001 0.000 0.228 176 R C 2.411 178.523 176.300 -0.313 0.000 1.110 176 R CA 0.717 56.577 56.100 -0.401 0.000 0.973 176 R CB -0.280 29.707 30.300 -0.521 0.000 0.869 176 R HN 0.293 nan 8.270 nan 0.000 0.440 177 L N -0.978 120.052 121.223 -0.322 0.000 2.609 177 L HA 0.137 4.477 4.340 -0.001 0.000 0.230 177 L C 1.490 178.168 176.870 -0.320 0.000 1.087 177 L CA 0.392 55.079 54.840 -0.256 0.000 0.874 177 L CB 0.332 42.288 42.059 -0.172 0.000 1.114 177 L HN 0.028 nan 8.230 nan 0.000 0.488 178 T N -0.540 113.685 114.554 -0.548 0.000 3.056 178 T HA 0.193 4.543 4.350 -0.001 0.000 0.241 178 T C 1.573 175.920 174.700 -0.588 0.000 1.006 178 T CA 0.326 62.044 62.100 -0.636 0.000 1.115 178 T CB 0.327 68.519 68.868 -1.128 0.000 0.939 178 T HN 0.067 nan 8.240 nan 0.000 0.462 179 L N 0.865 121.681 121.223 -0.679 0.000 2.592 179 L HA 0.425 4.764 4.340 -0.001 0.000 0.227 179 L C 0.844 177.557 176.870 -0.262 0.000 1.127 179 L CA -0.097 54.465 54.840 -0.463 0.000 0.884 179 L CB -0.476 41.280 42.059 -0.504 0.000 1.065 179 L HN 0.205 nan 8.230 nan 0.000 0.457 180 K N 0.000 120.247 120.400 -0.256 0.000 2.780 180 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 180 K CA 0.000 56.181 56.287 -0.178 0.000 0.838 180 K CB 0.000 nan 32.500 nan 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543