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 2zal_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARKEGA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.901 174.900 0.001 0.000 0.946 2 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 K N 0.503 120.903 120.400 0.001 0.000 2.448 3 K HA 0.529 4.849 4.320 0.000 0.000 0.278 3 K C 0.887 177.488 176.600 0.001 0.000 1.009 3 K CA 0.203 56.490 56.287 0.001 0.000 0.995 3 K CB 0.595 33.095 32.500 0.002 0.000 0.917 3 K HN 0.900 nan 8.250 nan 0.000 0.481 4 A N 3.140 125.961 122.820 0.001 0.000 2.531 4 A HA 0.281 4.601 4.320 0.000 0.000 0.236 4 A C -0.514 177.071 177.584 0.001 0.000 1.062 4 A CA -0.213 51.824 52.037 0.001 0.000 0.760 4 A CB 0.551 19.552 19.000 0.001 0.000 0.995 4 A HN 0.587 nan 8.150 nan 0.000 0.501 5 V N 3.224 123.138 119.914 0.001 0.000 3.167 5 V HA 0.662 4.782 4.120 0.000 0.000 0.293 5 V C -1.302 174.793 176.094 0.000 0.000 1.379 5 V CA -0.559 61.741 62.300 0.001 0.000 1.019 5 V CB 1.982 33.806 31.823 0.002 0.000 1.115 5 V HN 1.090 nan 8.190 nan 0.000 0.442 6 I N 4.647 125.217 120.570 -0.000 0.000 2.647 6 I HA 0.937 5.107 4.170 0.000 0.000 0.295 6 I C -0.427 175.690 176.117 -0.000 0.000 1.078 6 I CA -0.287 61.012 61.300 -0.002 0.000 1.048 6 I CB 1.912 39.909 38.000 -0.006 0.000 1.239 6 I HN 0.994 nan 8.210 nan 0.000 0.421 7 A N 7.825 130.645 122.820 0.001 0.000 2.401 7 A HA 0.877 5.197 4.320 0.000 0.000 0.310 7 A C -1.005 176.579 177.584 -0.000 0.000 1.075 7 A CA -0.653 51.387 52.037 0.006 0.000 0.746 7 A CB 1.440 20.450 19.000 0.016 0.000 1.277 7 A HN 0.794 nan 8.150 nan 0.000 0.425 8 I N -0.893 119.673 120.570 -0.007 0.000 2.969 8 I HA 0.885 5.055 4.170 0.000 0.000 0.307 8 I C -0.779 175.337 176.117 -0.003 0.000 1.149 8 I CA -0.947 60.324 61.300 -0.048 0.000 1.008 8 I CB 2.423 40.359 38.000 -0.106 0.000 1.232 8 I HN 0.966 nan 8.210 nan 0.000 0.435 9 H N 1.089 120.090 119.070 -0.114 0.000 2.928 9 H HA 0.782 5.338 4.556 0.000 0.000 0.371 9 H C -0.428 174.763 175.328 -0.228 0.000 1.186 9 H CA -0.798 55.175 56.048 -0.124 0.000 1.134 9 H CB 2.057 31.777 29.762 -0.071 0.000 1.824 9 H HN 0.816 nan 8.280 nan 0.000 0.554 10 G N 0.255 108.955 108.800 -0.166 0.000 3.863 10 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 10 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 10 G C 0.066 175.071 174.900 0.175 0.000 1.018 10 G CA -0.182 44.727 45.100 -0.319 0.000 0.824 10 G HN 1.232 nan 8.290 nan 0.000 0.507 11 G N -1.067 107.930 108.800 0.329 0.000 2.742 11 G HA2 0.496 4.456 3.960 0.000 0.000 0.686 11 G HA3 0.496 4.456 3.960 0.000 0.000 0.686 11 G C -0.436 174.534 174.900 0.116 0.000 1.220 11 G CA -0.282 44.963 45.100 0.242 0.000 0.783 11 G HN 1.252 nan 8.290 nan 0.000 0.646 12 A N 0.262 123.107 122.820 0.042 0.000 2.325 12 A HA 1.212 5.533 4.320 0.000 0.000 0.333 12 A C 0.847 178.435 177.584 0.007 0.000 1.155 12 A CA 0.532 52.569 52.037 -0.001 0.000 0.814 12 A CB 1.693 20.665 19.000 -0.046 0.000 1.206 12 A HN 2.828 nan 8.150 nan 0.000 0.482 13 G N -1.116 107.682 108.800 -0.004 0.000 2.360 13 G HA2 0.571 4.532 3.960 0.000 0.000 0.276 13 G HA3 0.571 4.532 3.960 0.000 0.000 0.276 13 G C -0.309 174.584 174.900 -0.011 0.000 1.256 13 G CA 0.092 45.190 45.100 -0.004 0.000 0.890 13 G HN 1.782 nan 8.290 nan 0.000 0.486 14 A N 0.361 123.176 122.820 -0.009 0.000 3.048 14 A HA 0.580 4.900 4.320 0.000 0.000 0.264 14 A C 0.332 177.904 177.584 -0.020 0.000 1.796 14 A CA -0.076 51.953 52.037 -0.012 0.000 1.445 14 A CB -1.245 17.751 19.000 -0.007 0.000 1.074 14 A HN 0.517 nan 8.150 nan 0.000 0.621 15 I N 1.528 122.079 120.570 -0.032 0.000 2.322 15 I HA 0.095 4.265 4.170 0.000 0.000 0.292 15 I C 0.777 176.871 176.117 -0.039 0.000 1.060 15 I CA 0.094 61.363 61.300 -0.052 0.000 1.309 15 I CB 1.279 39.230 38.000 -0.081 0.000 1.415 15 I HN 0.385 nan 8.210 nan 0.000 0.492 16 S N 5.845 121.526 115.700 -0.031 0.000 2.410 16 S HA 0.250 4.721 4.470 0.000 0.000 0.304 16 S C 1.078 175.668 174.600 -0.017 0.000 1.095 16 S CA -0.764 57.424 58.200 -0.019 0.000 1.089 16 S CB 0.728 63.921 63.200 -0.012 0.000 0.968 16 S HN 0.671 nan 8.310 nan 0.000 0.480 17 R N 5.110 125.602 120.500 -0.014 0.000 2.091 17 R HA -0.019 4.322 4.340 0.000 0.000 0.238 17 R C 2.084 178.383 176.300 -0.002 0.000 1.136 17 R CA 2.372 58.467 56.100 -0.008 0.000 0.959 17 R CB -0.949 29.348 30.300 -0.005 0.000 0.856 17 R HN 0.721 nan 8.270 nan 0.000 0.437 18 A N -0.072 122.746 122.820 -0.002 0.000 2.015 18 A HA -0.120 4.200 4.320 0.000 0.000 0.219 18 A C 1.903 179.488 177.584 0.002 0.000 1.163 18 A CA 1.379 53.416 52.037 0.001 0.000 0.646 18 A CB -0.302 18.698 19.000 -0.000 0.000 0.806 18 A HN 0.554 nan 8.150 nan 0.000 0.448 19 Q N -1.233 118.567 119.800 0.001 0.000 2.398 19 Q HA 0.175 4.515 4.340 0.000 0.000 0.204 19 Q C 0.110 176.115 176.000 0.009 0.000 0.932 19 Q CA 0.024 55.829 55.803 0.004 0.000 0.916 19 Q CB 0.118 28.858 28.738 0.003 0.000 1.024 19 Q HN 0.507 nan 8.270 nan 0.000 0.504 20 M N 0.857 120.461 119.600 0.007 0.000 2.274 20 M HA 0.193 4.673 4.480 0.000 0.000 0.344 20 M C 0.316 176.628 176.300 0.020 0.000 1.161 20 M CA -0.044 55.265 55.300 0.015 0.000 1.126 20 M CB 1.448 34.052 32.600 0.007 0.000 1.522 20 M HN -0.038 nan 8.290 nan 0.000 0.461 21 S N 1.292 117.009 115.700 0.030 0.000 2.690 21 S HA 0.397 4.867 4.470 0.000 0.000 0.291 21 S C 0.652 175.273 174.600 0.036 0.000 1.138 21 S CA -0.889 57.328 58.200 0.028 0.000 1.013 21 S CB 1.480 64.697 63.200 0.028 0.000 1.053 21 S HN 0.667 nan 8.310 nan 0.000 0.539 22 L N 1.407 122.649 121.223 0.031 0.000 2.079 22 L HA -0.138 4.202 4.340 0.000 0.000 0.210 22 L C 2.802 179.697 176.870 0.042 0.000 1.081 22 L CA 1.957 56.817 54.840 0.035 0.000 0.752 22 L CB -1.203 40.872 42.059 0.027 0.000 0.896 22 L HN 0.903 nan 8.230 nan 0.000 0.433 23 Q N -1.023 118.799 119.800 0.036 0.000 2.084 23 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 23 Q C 2.102 178.129 176.000 0.046 0.000 0.978 23 Q CA 1.951 57.773 55.803 0.033 0.000 0.844 23 Q CB -0.770 27.981 28.738 0.022 0.000 0.898 23 Q HN 0.632 nan 8.270 nan 0.000 0.426 24 Q N 1.012 120.850 119.800 0.063 0.000 2.050 24 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 24 Q C 2.033 178.147 176.000 0.190 0.000 0.980 24 Q CA 1.862 57.730 55.803 0.109 0.000 0.840 24 Q CB 0.064 28.869 28.738 0.112 0.000 0.898 24 Q HN 0.538 nan 8.270 nan 0.000 0.424 25 E N 0.224 120.511 120.200 0.145 0.000 2.077 25 E HA -0.176 4.175 4.350 0.000 0.000 0.193 25 E C 1.964 178.664 176.600 0.168 0.000 0.989 25 E CA 0.902 57.398 56.400 0.161 0.000 0.800 25 E CB -0.070 29.679 29.700 0.083 0.000 0.746 25 E HN 0.304 nan 8.360 nan 0.000 0.452 26 L N 0.567 121.852 121.223 0.103 0.000 2.131 26 L HA -0.165 4.175 4.340 0.000 0.000 0.210 26 L C 2.497 179.404 176.870 0.062 0.000 1.092 26 L CA 0.965 55.850 54.840 0.076 0.000 0.759 26 L CB -0.296 41.791 42.059 0.047 0.000 0.903 26 L HN 0.075 nan 8.230 nan 0.000 0.435 27 R N -0.997 119.524 120.500 0.035 0.000 2.081 27 R HA -0.190 4.150 4.340 0.000 0.000 0.235 27 R C 2.288 178.530 176.300 -0.096 0.000 1.131 27 R CA 1.722 57.782 56.100 -0.066 0.000 0.960 27 R CB -0.467 29.738 30.300 -0.159 0.000 0.856 27 R HN 0.273 nan 8.270 nan 0.000 0.436 28 Y N 0.530 120.836 120.300 0.008 0.000 2.163 28 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 28 Y C 2.350 178.325 175.900 0.125 0.000 1.136 28 Y CA 0.935 59.074 58.100 0.064 0.000 1.147 28 Y CB -0.136 38.366 38.460 0.070 0.000 0.987 28 Y HN -0.016 nan 8.280 nan 0.000 0.509 29 I N 0.379 121.088 120.570 0.232 0.000 2.179 29 I HA -0.271 3.900 4.170 0.000 0.000 0.242 29 I C 2.078 178.265 176.117 0.115 0.000 1.088 29 I CA 1.622 63.016 61.300 0.155 0.000 1.357 29 I CB -1.249 36.817 38.000 0.110 0.000 1.051 29 I HN 0.360 nan 8.210 nan 0.000 0.409 30 E N 0.796 121.047 120.200 0.085 0.000 2.077 30 E HA -0.190 4.161 4.350 0.000 0.000 0.193 30 E C 2.325 178.965 176.600 0.067 0.000 0.989 30 E CA 1.434 57.868 56.400 0.056 0.000 0.800 30 E CB -0.128 29.589 29.700 0.029 0.000 0.746 30 E HN 0.502 nan 8.360 nan 0.000 0.452 31 A N 1.050 123.924 122.820 0.090 0.000 1.873 31 A HA -0.146 4.175 4.320 0.000 0.000 0.215 31 A C 2.190 179.869 177.584 0.158 0.000 1.186 31 A CA 0.999 53.116 52.037 0.132 0.000 0.616 31 A CB -0.623 18.487 19.000 0.184 0.000 0.823 31 A HN 0.118 nan 8.150 nan 0.000 0.442 32 L N 0.365 121.702 121.223 0.191 0.000 2.017 32 L HA -0.206 4.134 4.340 0.000 0.000 0.208 32 L C 3.096 180.003 176.870 0.061 0.000 1.073 32 L CA 1.755 56.661 54.840 0.110 0.000 0.745 32 L CB -0.524 41.614 42.059 0.132 0.000 0.894 32 L HN 0.630 nan 8.230 nan 0.000 0.432 33 S N 0.026 115.766 115.700 0.066 0.000 2.383 33 S HA -0.153 4.318 4.470 0.000 0.000 0.227 33 S C 2.150 176.769 174.600 0.032 0.000 1.026 33 S CA 0.853 59.079 58.200 0.043 0.000 0.981 33 S CB -0.387 62.839 63.200 0.042 0.000 0.818 33 S HN 0.337 nan 8.310 nan 0.000 0.472 34 A N 1.721 124.563 122.820 0.037 0.000 1.930 34 A HA 0.161 4.481 4.320 0.000 0.000 0.217 34 A C 2.239 179.835 177.584 0.020 0.000 1.175 34 A CA 1.344 53.398 52.037 0.027 0.000 0.627 34 A CB -0.738 18.280 19.000 0.030 0.000 0.815 34 A HN 0.611 nan 8.150 nan 0.000 0.443 35 I N -1.180 119.403 120.570 0.021 0.000 2.286 35 I HA -0.154 4.017 4.170 0.000 0.000 0.245 35 I C 2.383 178.495 176.117 -0.007 0.000 1.104 35 I CA 1.006 62.308 61.300 0.003 0.000 1.397 35 I CB -0.259 37.735 38.000 -0.010 0.000 1.072 35 I HN 0.222 nan 8.210 nan 0.000 0.417 36 V N 1.050 120.961 119.914 -0.005 0.000 2.407 36 V HA -0.269 3.851 4.120 0.000 0.000 0.248 36 V C 2.278 178.372 176.094 -0.000 0.000 1.055 36 V CA 2.072 64.368 62.300 -0.006 0.000 1.049 36 V CB -0.317 31.505 31.823 -0.002 0.000 0.662 36 V HN 0.424 nan 8.190 nan 0.000 0.455 37 E N -0.711 119.493 120.200 0.006 0.000 2.110 37 E HA -0.180 4.170 4.350 0.000 0.000 0.193 37 E C 2.196 178.799 176.600 0.004 0.000 0.988 37 E CA 1.715 58.119 56.400 0.006 0.000 0.804 37 E CB -0.266 29.440 29.700 0.010 0.000 0.745 37 E HN 0.591 nan 8.360 nan 0.000 0.458 38 T N 0.139 114.695 114.554 0.003 0.000 2.684 38 T HA -0.153 4.197 4.350 0.000 0.000 0.267 38 T C 1.891 176.591 174.700 -0.001 0.000 1.036 38 T CA 1.336 63.437 62.100 0.002 0.000 1.148 38 T CB -0.584 68.285 68.868 0.002 0.000 0.863 38 T HN 0.396 nan 8.240 nan 0.000 0.436 39 G N 0.726 109.523 108.800 -0.005 0.000 2.418 39 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 39 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 39 G C 1.515 176.413 174.900 -0.003 0.000 1.158 39 G CA 0.627 45.723 45.100 -0.006 0.000 0.771 39 G HN 0.488 nan 8.290 nan 0.000 0.545 40 Q N 0.035 119.834 119.800 -0.001 0.000 2.084 40 Q HA -0.043 4.298 4.340 0.000 0.000 0.202 40 Q C 2.615 178.616 176.000 0.001 0.000 0.978 40 Q CA 1.217 57.020 55.803 0.000 0.000 0.844 40 Q CB -0.125 28.614 28.738 0.002 0.000 0.898 40 Q HN 0.398 nan 8.270 nan 0.000 0.426 41 K N 0.215 120.616 120.400 0.001 0.000 2.057 41 K HA -0.099 4.221 4.320 0.000 0.000 0.207 41 K C 2.092 178.692 176.600 0.001 0.000 1.049 41 K CA 1.213 57.501 56.287 0.002 0.000 0.931 41 K CB -0.077 32.425 32.500 0.002 0.000 0.714 41 K HN 0.233 nan 8.250 nan 0.000 0.440 42 M N 0.713 120.313 119.600 0.000 0.000 2.086 42 M HA -0.190 4.290 4.480 0.000 0.000 0.261 42 M C 2.174 178.474 176.300 0.000 0.000 1.067 42 M CA 1.576 56.876 55.300 0.000 0.000 1.116 42 M CB -0.363 32.236 32.600 -0.001 0.000 1.348 42 M HN 0.111 nan 8.290 nan 0.000 0.407 43 L N -0.264 120.959 121.223 -0.000 0.000 2.012 43 L HA -0.247 4.093 4.340 0.000 0.000 0.210 43 L C 2.503 179.373 176.870 0.001 0.000 1.073 43 L CA 1.558 56.398 54.840 -0.000 0.000 0.748 43 L CB -0.692 41.367 42.059 -0.000 0.000 0.891 43 L HN 0.382 nan 8.230 nan 0.000 0.431 44 E N 0.151 120.351 120.200 0.001 0.000 2.110 44 E HA -0.230 4.120 4.350 0.000 0.000 0.193 44 E C 2.016 178.617 176.600 0.001 0.000 0.988 44 E CA 1.079 57.480 56.400 0.001 0.000 0.804 44 E CB 0.017 29.718 29.700 0.002 0.000 0.745 44 E HN 0.482 nan 8.360 nan 0.000 0.458 45 A N -0.199 122.622 122.820 0.001 0.000 2.206 45 A HA 0.193 4.514 4.320 0.000 0.000 0.211 45 A C 1.607 179.192 177.584 0.001 0.000 1.158 45 A CA 0.970 53.008 52.037 0.001 0.000 0.761 45 A CB -0.275 18.726 19.000 0.001 0.000 0.801 45 A HN 0.453 nan 8.150 nan 0.000 0.473 46 G N -0.637 108.164 108.800 0.001 0.000 2.131 46 G HA2 -0.172 3.789 3.960 0.000 0.000 0.223 46 G HA3 -0.172 3.789 3.960 0.000 0.000 0.223 46 G C -0.208 174.692 174.900 0.001 0.000 0.990 46 G CA 0.127 45.227 45.100 0.001 0.000 0.671 46 G HN 0.446 nan 8.290 nan 0.000 0.521 47 E N 0.918 121.119 120.200 0.001 0.000 2.392 47 E HA 0.434 4.785 4.350 0.000 0.000 0.256 47 E C 1.157 177.758 176.600 0.001 0.000 1.145 47 E CA 0.457 56.858 56.400 0.001 0.000 0.929 47 E CB 0.878 30.579 29.700 0.001 0.000 0.998 47 E HN 0.720 nan 8.360 nan 0.000 0.442 48 S N -0.422 115.279 115.700 0.001 0.000 2.592 48 S HA 0.347 4.817 4.470 0.000 0.000 0.271 48 S C 1.084 175.685 174.600 0.000 0.000 1.326 48 S CA -0.200 58.001 58.200 0.001 0.000 1.024 48 S CB 1.486 64.687 63.200 0.002 0.000 0.921 48 S HN 0.544 nan 8.310 nan 0.000 0.527 49 A N 1.694 124.514 122.820 0.000 0.000 1.940 49 A HA -0.068 4.253 4.320 0.000 0.000 0.219 49 A C 2.000 179.583 177.584 -0.001 0.000 1.176 49 A CA 1.591 53.628 52.037 -0.001 0.000 0.631 49 A CB -1.000 18.000 19.000 -0.000 0.000 0.814 49 A HN 0.925 nan 8.150 nan 0.000 0.446 50 L N 0.050 121.273 121.223 0.001 0.000 2.012 50 L HA -0.181 4.159 4.340 0.000 0.000 0.210 50 L C 1.636 178.506 176.870 0.001 0.000 1.073 50 L CA 2.529 57.370 54.840 0.002 0.000 0.748 50 L CB -0.620 41.442 42.059 0.004 0.000 0.891 50 L HN 0.333 nan 8.230 nan 0.000 0.431 51 D N -1.160 119.241 120.400 0.001 0.000 2.178 51 D HA -0.122 4.519 4.640 0.000 0.000 0.202 51 D C 2.332 178.630 176.300 -0.002 0.000 0.974 51 D CA 1.338 55.339 54.000 0.001 0.000 0.841 51 D CB -0.081 40.720 40.800 0.002 0.000 0.953 51 D HN 0.262 nan 8.370 nan 0.000 0.478 52 V N 1.102 121.014 119.914 -0.004 0.000 2.307 52 V HA -0.194 3.927 4.120 0.000 0.000 0.245 52 V C 2.723 178.809 176.094 -0.013 0.000 1.045 52 V CA 1.658 63.954 62.300 -0.007 0.000 1.024 52 V CB -0.543 31.276 31.823 -0.006 0.000 0.651 52 V HN 0.182 nan 8.190 nan 0.000 0.449 53 V N -2.361 117.546 119.914 -0.013 0.000 2.548 53 V HA -0.168 3.952 4.120 0.000 0.000 0.249 53 V C 2.168 178.248 176.094 -0.023 0.000 1.055 53 V CA 2.339 64.627 62.300 -0.020 0.000 1.065 53 V CB -1.259 30.554 31.823 -0.017 0.000 0.681 53 V HN 0.522 nan 8.190 nan 0.000 0.462 54 T N 0.798 115.345 114.554 -0.013 0.000 2.708 54 T HA -0.167 4.183 4.350 0.000 0.000 0.266 54 T C 1.831 176.525 174.700 -0.011 0.000 1.037 54 T CA 2.207 64.302 62.100 -0.009 0.000 1.146 54 T CB -0.282 68.587 68.868 0.000 0.000 0.865 54 T HN 0.677 nan 8.240 nan 0.000 0.435 55 E N 1.483 121.677 120.200 -0.009 0.000 2.072 55 E HA 0.005 4.355 4.350 0.000 0.000 0.191 55 E C 2.202 178.791 176.600 -0.018 0.000 0.985 55 E CA 1.287 57.682 56.400 -0.008 0.000 0.801 55 E CB -0.565 29.133 29.700 -0.005 0.000 0.750 55 E HN 0.410 nan 8.360 nan 0.000 0.452 56 A N 0.056 122.859 122.820 -0.028 0.000 1.908 56 A HA -0.148 4.172 4.320 0.000 0.000 0.218 56 A C 2.495 180.040 177.584 -0.066 0.000 1.181 56 A CA 1.747 53.756 52.037 -0.046 0.000 0.627 56 A CB -0.769 18.197 19.000 -0.056 0.000 0.818 56 A HN 0.214 nan 8.150 nan 0.000 0.445 57 V N -0.236 119.639 119.914 -0.065 0.000 2.453 57 V HA -0.188 3.932 4.120 0.000 0.000 0.247 57 V C 2.594 178.661 176.094 -0.044 0.000 1.048 57 V CA 1.968 64.221 62.300 -0.079 0.000 1.049 57 V CB -0.764 31.015 31.823 -0.075 0.000 0.672 57 V HN 0.631 nan 8.190 nan 0.000 0.457 58 R N -0.072 120.415 120.500 -0.021 0.000 2.083 58 R HA -0.178 4.162 4.340 0.000 0.000 0.237 58 R C 2.282 178.588 176.300 0.009 0.000 1.137 58 R CA 1.806 57.907 56.100 0.000 0.000 0.951 58 R CB -0.323 29.981 30.300 0.008 0.000 0.851 58 R HN 0.438 nan 8.270 nan 0.000 0.434 59 L N 0.552 121.776 121.223 0.002 0.000 2.046 59 L HA -0.198 4.142 4.340 0.000 0.000 0.208 59 L C 2.456 179.350 176.870 0.039 0.000 1.077 59 L CA 1.094 55.944 54.840 0.017 0.000 0.747 59 L CB -0.359 41.705 42.059 0.009 0.000 0.896 59 L HN 0.255 nan 8.230 nan 0.000 0.432 60 L N -0.595 120.628 121.223 0.001 0.000 2.046 60 L HA -0.209 4.131 4.340 0.000 0.000 0.208 60 L C 2.527 179.454 176.870 0.095 0.000 1.077 60 L CA 1.250 56.098 54.840 0.014 0.000 0.747 60 L CB -0.529 41.415 42.059 -0.192 0.000 0.896 60 L HN 0.261 nan 8.230 nan 0.000 0.432 61 E N -0.151 120.071 120.200 0.038 0.000 2.038 61 E HA -0.234 4.116 4.350 0.000 0.000 0.195 61 E C 2.152 178.798 176.600 0.078 0.000 1.000 61 E CA 1.243 57.672 56.400 0.048 0.000 0.803 61 E CB -0.044 29.671 29.700 0.025 0.000 0.750 61 E HN 0.399 nan 8.360 nan 0.000 0.448 62 E N 0.222 120.464 120.200 0.070 0.000 2.153 62 E HA -0.125 4.225 4.350 0.000 0.000 0.194 62 E C 0.773 177.412 176.600 0.065 0.000 0.988 62 E CA 0.315 56.754 56.400 0.064 0.000 0.811 62 E CB -0.478 29.249 29.700 0.046 0.000 0.746 62 E HN 0.165 nan 8.360 nan 0.000 0.466 63 C N 3.661 123.023 119.300 0.103 0.000 2.555 63 C HA 0.152 4.612 4.460 0.000 0.000 0.385 63 C C -1.099 173.913 174.990 0.037 0.000 1.296 63 C CA -1.789 57.282 59.018 0.088 0.000 1.757 63 C CB 0.245 28.110 27.740 0.207 0.000 2.445 63 C HN 0.131 nan 8.230 nan 0.000 0.571 64 P HA -0.082 nan 4.420 nan 0.000 0.234 64 P C 1.313 178.529 177.300 -0.140 0.000 1.167 64 P CA 1.201 64.268 63.100 -0.055 0.000 0.763 64 P CB -0.016 31.655 31.700 -0.049 0.000 0.835 65 L N -2.199 118.817 121.223 -0.344 0.000 2.275 65 L HA -0.021 4.319 4.340 0.000 0.000 0.215 65 L C 0.772 177.328 176.870 -0.522 0.000 1.119 65 L CA 0.894 55.354 54.840 -0.634 0.000 0.790 65 L CB -0.516 40.774 42.059 -1.283 0.000 0.919 65 L HN -0.117 nan 8.230 nan 0.000 0.443 66 F N -1.075 118.919 119.950 0.073 0.000 2.508 66 F HA 0.255 4.782 4.527 0.000 0.000 0.325 66 F C 0.605 176.430 175.800 0.042 0.000 1.090 66 F CA -1.573 56.481 58.000 0.090 0.000 0.945 66 F CB 0.594 39.630 39.000 0.060 0.000 1.156 66 F HN -0.240 nan 8.300 nan 0.000 0.463 67 N N 2.369 121.211 118.700 0.236 0.000 2.819 67 N HA 0.480 5.220 4.740 0.000 0.000 0.284 67 N C -1.266 174.281 175.510 0.062 0.000 1.196 67 N CA 0.189 53.307 53.050 0.114 0.000 1.114 67 N CB -0.253 38.300 38.487 0.111 0.000 1.437 67 N HN 0.765 nan 8.380 nan 0.000 0.518 68 A N 0.680 123.515 122.820 0.026 0.000 2.583 68 A HA 0.612 4.932 4.320 0.000 0.000 0.298 68 A C 0.695 178.242 177.584 -0.062 0.000 1.055 68 A CA -0.348 51.665 52.037 -0.041 0.000 0.714 68 A CB 0.383 19.371 19.000 -0.019 0.000 1.277 68 A HN 0.877 nan 8.150 nan 0.000 0.406 69 G N 0.807 109.507 108.800 -0.168 0.000 2.634 69 G HA2 -0.191 3.769 3.960 0.000 0.000 0.309 69 G HA3 -0.191 3.769 3.960 0.000 0.000 0.309 69 G C 0.335 175.245 174.900 0.017 0.000 1.265 69 G CA 0.445 45.473 45.100 -0.121 0.000 0.998 69 G HN 1.627 nan 8.290 nan 0.000 0.551 70 I N 2.675 123.368 120.570 0.206 0.000 2.662 70 I HA 0.339 4.509 4.170 0.000 0.000 0.285 70 I C 1.589 177.735 176.117 0.049 0.000 1.161 70 I CA 1.877 63.276 61.300 0.166 0.000 1.415 70 I CB 0.402 38.463 38.000 0.102 0.000 1.385 70 I HN 1.873 nan 8.210 nan 0.000 0.552 71 G N 4.181 112.980 108.800 -0.001 0.000 2.159 71 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 71 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 71 G C 0.368 175.247 174.900 -0.034 0.000 0.986 71 G CA -0.203 44.895 45.100 -0.004 0.000 0.651 71 G HN 0.983 nan 8.290 nan 0.000 0.523 72 A N 0.208 122.933 122.820 -0.158 0.000 2.520 72 A HA 0.632 4.952 4.320 0.000 0.000 0.235 72 A C 1.412 178.956 177.584 -0.068 0.000 1.065 72 A CA 0.467 52.403 52.037 -0.169 0.000 0.764 72 A CB 0.236 19.026 19.000 -0.350 0.000 1.002 72 A HN 1.960 nan 8.150 nan 0.000 0.502 73 V N -0.414 119.519 119.914 0.031 0.000 3.432 73 V HA 0.478 4.599 4.120 0.000 0.000 0.304 73 V C -0.002 176.136 176.094 0.074 0.000 1.107 73 V CA -0.230 62.142 62.300 0.121 0.000 1.153 73 V CB -0.200 31.699 31.823 0.127 0.000 1.072 73 V HN 0.529 nan 8.190 nan 0.000 0.485 74 F N 0.782 120.812 119.950 0.133 0.000 2.422 74 F HA 0.579 5.106 4.527 0.000 0.000 0.333 74 F C 1.139 176.938 175.800 -0.002 0.000 1.095 74 F CA -0.040 57.963 58.000 0.004 0.000 1.038 74 F CB 1.739 40.748 39.000 0.014 0.000 1.156 74 F HN 0.929 nan 8.300 nan 0.000 0.483 75 T N -0.833 113.807 114.554 0.143 0.000 2.726 75 T HA 0.148 4.499 4.350 0.000 0.000 0.294 75 T C 1.497 176.255 174.700 0.097 0.000 1.013 75 T CA -0.591 61.563 62.100 0.091 0.000 0.996 75 T CB 0.713 69.611 68.868 0.051 0.000 1.016 75 T HN 0.739 nan 8.240 nan 0.000 0.529 76 R N 0.064 120.598 120.500 0.056 0.000 2.154 76 R HA -0.159 4.181 4.340 0.000 0.000 0.248 76 R C 0.569 176.892 176.300 0.038 0.000 1.155 76 R CA 1.977 58.099 56.100 0.036 0.000 0.979 76 R CB -0.479 29.835 30.300 0.023 0.000 0.869 76 R HN 0.664 nan 8.270 nan 0.000 0.452 77 D N 0.233 120.664 120.400 0.052 0.000 2.328 77 D HA 0.022 4.662 4.640 0.000 0.000 0.221 77 D C -0.373 175.975 176.300 0.080 0.000 1.072 77 D CA 0.268 54.300 54.000 0.053 0.000 0.850 77 D CB 0.257 41.084 40.800 0.046 0.000 0.922 77 D HN 0.253 nan 8.370 nan 0.000 0.516 78 E N -0.356 119.918 120.200 0.123 0.000 2.553 78 E HA -0.157 4.194 4.350 0.000 0.000 0.264 78 E C -0.099 176.656 176.600 0.259 0.000 1.068 78 E CA 0.650 57.182 56.400 0.220 0.000 0.774 78 E CB -2.139 27.640 29.700 0.131 0.000 1.349 78 E HN 0.415 nan 8.360 nan 0.000 0.404 79 T N -2.564 112.054 114.554 0.105 0.000 2.910 79 T HA 0.585 4.935 4.350 0.000 0.000 0.287 79 T C -0.336 174.173 174.700 -0.318 0.000 1.050 79 T CA -0.964 61.094 62.100 -0.070 0.000 1.011 79 T CB 2.076 70.951 68.868 0.012 0.000 1.195 79 T HN 0.171 nan 8.240 nan 0.000 0.540 80 H N 0.368 119.431 119.070 -0.011 0.000 2.529 80 H HA 0.570 5.126 4.556 0.000 0.000 0.348 80 H C -0.836 174.430 175.328 -0.103 0.000 1.079 80 H CA -0.556 55.424 56.048 -0.113 0.000 1.198 80 H CB 1.714 31.392 29.762 -0.140 0.000 1.521 80 H HN 0.716 nan 8.280 nan 0.000 0.514 81 E N 3.361 123.554 120.200 -0.012 0.000 2.265 81 E HA 0.363 4.713 4.350 0.000 0.000 0.262 81 E C -0.646 175.898 176.600 -0.094 0.000 0.889 81 E CA -0.430 55.942 56.400 -0.047 0.000 0.789 81 E CB 2.362 32.052 29.700 -0.018 0.000 1.221 81 E HN 0.333 nan 8.360 nan 0.000 0.414 82 L N 2.397 123.535 121.223 -0.142 0.000 2.334 82 L HA 0.603 4.943 4.340 0.000 0.000 0.272 82 L C -0.425 176.384 176.870 -0.102 0.000 1.020 82 L CA -1.013 53.723 54.840 -0.174 0.000 0.812 82 L CB 1.311 43.185 42.059 -0.309 0.000 1.264 82 L HN 0.422 nan 8.230 nan 0.000 0.439 83 D N 1.100 121.449 120.400 -0.085 0.000 2.601 83 D HA 0.802 5.443 4.640 0.000 0.000 0.230 83 D C -0.930 175.342 176.300 -0.047 0.000 1.106 83 D CA -0.281 53.687 54.000 -0.053 0.000 0.873 83 D CB 2.580 43.359 40.800 -0.036 0.000 1.515 83 D HN 0.653 nan 8.370 nan 0.000 0.468 84 A N -0.084 122.717 122.820 -0.032 0.000 2.612 84 A HA 0.697 5.017 4.320 0.000 0.000 0.293 84 A C -1.573 176.003 177.584 -0.014 0.000 1.075 84 A CA -0.629 51.393 52.037 -0.024 0.000 0.680 84 A CB 1.746 20.731 19.000 -0.025 0.000 1.279 84 A HN 0.644 nan 8.150 nan 0.000 0.411 85 C N 0.418 119.712 119.300 -0.010 0.000 2.985 85 C HA 0.857 5.317 4.460 0.000 0.000 0.314 85 C C -1.392 173.597 174.990 -0.002 0.000 1.215 85 C CA -0.136 58.879 59.018 -0.005 0.000 1.414 85 C CB 1.062 28.800 27.740 -0.004 0.000 1.842 85 C HN 1.651 nan 8.230 nan 0.000 0.477 86 V N 6.619 126.534 119.914 0.001 0.000 2.888 86 V HA 0.788 4.908 4.120 0.000 0.000 0.309 86 V C -1.002 175.094 176.094 0.004 0.000 1.114 86 V CA -0.383 61.919 62.300 0.002 0.000 0.940 86 V CB 1.971 33.797 31.823 0.006 0.000 1.021 86 V HN 1.024 nan 8.190 nan 0.000 0.426 87 M N 5.026 124.628 119.600 0.003 0.000 2.326 87 M HA 0.547 5.027 4.480 0.000 0.000 0.292 87 M C -1.954 174.348 176.300 0.003 0.000 1.081 87 M CA -0.478 54.824 55.300 0.003 0.000 0.919 87 M CB 1.907 34.508 32.600 0.002 0.000 1.634 87 M HN 0.758 nan 8.290 nan 0.000 0.451 88 D N 2.824 123.226 120.400 0.004 0.000 2.329 88 D HA 0.370 5.010 4.640 0.000 0.000 0.232 88 D C 0.873 177.174 176.300 0.002 0.000 1.088 88 D CA 0.032 54.034 54.000 0.004 0.000 0.835 88 D CB 1.763 42.566 40.800 0.005 0.000 1.078 88 D HN 0.844 nan 8.370 nan 0.000 0.495 89 G N 3.901 112.703 108.800 0.002 0.000 2.534 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 89 G C 1.394 176.295 174.900 0.001 0.000 1.128 89 G CA 0.188 45.289 45.100 0.001 0.000 0.784 89 G HN 0.483 nan 8.290 nan 0.000 0.542 90 N N 0.902 119.603 118.700 0.002 0.000 2.135 90 N HA -0.107 4.633 4.740 0.000 0.000 0.186 90 N C 2.340 177.851 175.510 0.001 0.000 1.027 90 N CA 2.159 55.210 53.050 0.001 0.000 0.849 90 N CB -0.258 38.230 38.487 0.002 0.000 1.002 90 N HN 0.255 nan 8.380 nan 0.000 0.425 91 T N -2.136 112.419 114.554 0.002 0.000 3.044 91 T HA 0.227 4.577 4.350 0.000 0.000 0.250 91 T C 0.980 175.681 174.700 0.001 0.000 1.081 91 T CA 0.046 62.147 62.100 0.001 0.000 1.040 91 T CB -0.194 68.675 68.868 0.002 0.000 0.962 91 T HN 0.232 nan 8.240 nan 0.000 0.506 92 L N -0.404 120.819 121.223 0.001 0.000 4.179 92 L HA -0.199 4.141 4.340 0.000 0.000 0.418 92 L C 0.116 176.986 176.870 0.001 0.000 1.168 92 L CA 0.504 55.344 54.840 0.001 0.000 0.972 92 L CB -1.841 40.218 42.059 0.000 0.000 2.005 92 L HN 0.357 nan 8.230 nan 0.000 0.935 93 K N 0.604 121.005 120.400 0.002 0.000 2.185 93 K HA 0.721 5.041 4.320 0.000 0.000 0.271 93 K C 0.343 176.945 176.600 0.004 0.000 1.013 93 K CA 0.428 56.717 56.287 0.003 0.000 0.943 93 K CB 1.434 33.936 32.500 0.004 0.000 0.998 93 K HN 0.267 nan 8.250 nan 0.000 0.468 94 A N 0.927 123.749 122.820 0.003 0.000 2.556 94 A HA 0.795 5.115 4.320 0.000 0.000 0.294 94 A C -0.933 176.653 177.584 0.003 0.000 1.091 94 A CA -0.613 51.426 52.037 0.003 0.000 0.704 94 A CB 2.070 21.070 19.000 0.000 0.000 1.300 94 A HN 0.714 nan 8.150 nan 0.000 0.406 95 G N -0.844 107.959 108.800 0.004 0.000 2.620 95 G HA2 0.866 4.827 3.960 0.000 0.000 0.301 95 G HA3 0.866 4.827 3.960 0.000 0.000 0.301 95 G C -0.837 174.062 174.900 -0.002 0.000 1.347 95 G CA 0.080 45.181 45.100 0.002 0.000 0.971 95 G HN 1.986 nan 8.290 nan 0.000 0.488 96 A N -0.046 122.766 122.820 -0.013 0.000 2.574 96 A HA 0.859 5.179 4.320 0.000 0.000 0.297 96 A C -0.724 176.845 177.584 -0.025 0.000 1.062 96 A CA -0.254 51.773 52.037 -0.016 0.000 0.686 96 A CB 1.653 20.641 19.000 -0.020 0.000 1.285 96 A HN 2.208 nan 8.150 nan 0.000 0.403 97 V N -1.355 118.548 119.914 -0.019 0.000 2.823 97 V HA 1.024 5.145 4.120 0.000 0.000 0.312 97 V C -0.062 176.015 176.094 -0.028 0.000 1.072 97 V CA -0.243 62.043 62.300 -0.024 0.000 0.937 97 V CB 1.172 32.991 31.823 -0.007 0.000 1.013 97 V HN 2.296 nan 8.190 nan 0.000 0.430 98 A N 2.074 124.875 122.820 -0.032 0.000 2.498 98 A HA 0.897 5.218 4.320 0.000 0.000 0.298 98 A C 0.714 178.282 177.584 -0.027 0.000 1.075 98 A CA -0.269 51.750 52.037 -0.031 0.000 0.714 98 A CB 1.330 20.313 19.000 -0.028 0.000 1.299 98 A HN 2.765 nan 8.150 nan 0.000 0.407 99 G N -0.267 108.517 108.800 -0.028 0.000 2.221 99 G HA2 0.076 4.036 3.960 0.000 0.000 0.265 99 G HA3 0.076 4.036 3.960 0.000 0.000 0.265 99 G C 0.315 175.209 174.900 -0.011 0.000 1.041 99 G CA 0.643 45.732 45.100 -0.018 0.000 0.807 99 G HN 2.217 nan 8.290 nan 0.000 0.502 100 V N -2.995 116.904 119.914 -0.025 0.000 2.481 100 V HA 0.892 5.012 4.120 0.000 0.000 0.286 100 V C 0.700 176.780 176.094 -0.023 0.000 1.042 100 V CA 0.354 62.653 62.300 -0.003 0.000 0.928 100 V CB 1.802 33.625 31.823 0.001 0.000 0.986 100 V HN 0.328 nan 8.190 nan 0.000 0.462 101 S N 1.332 117.031 115.700 -0.002 0.000 2.604 101 S HA 0.285 4.755 4.470 0.000 0.000 0.235 101 S C 0.793 175.328 174.600 -0.108 0.000 1.043 101 S CA -0.056 58.091 58.200 -0.089 0.000 0.997 101 S CB -0.063 62.997 63.200 -0.233 0.000 0.956 101 S HN 0.945 nan 8.310 nan 0.000 0.535 102 H N 0.593 119.832 119.070 0.282 0.000 2.662 102 H HA 0.422 4.978 4.556 0.000 0.000 0.268 102 H C -0.540 175.006 175.328 0.363 0.000 1.152 102 H CA -0.031 56.209 56.048 0.321 0.000 1.072 102 H CB 0.550 30.534 29.762 0.370 0.000 1.660 102 H HN 0.214 nan 8.280 nan 0.000 0.584 103 L N 1.035 122.491 121.223 0.388 0.000 2.313 103 L HA 0.380 4.720 4.340 0.000 0.000 0.283 103 L C 1.732 178.820 176.870 0.364 0.000 1.013 103 L CA -0.439 54.593 54.840 0.320 0.000 0.816 103 L CB 2.753 44.926 42.059 0.191 0.000 1.236 103 L HN -0.004 nan 8.230 nan 0.000 0.419 104 R N 2.352 123.028 120.500 0.293 0.000 2.081 104 R HA -0.052 4.289 4.340 0.000 0.000 0.235 104 R C -0.088 176.373 176.300 0.268 0.000 1.131 104 R CA 1.370 57.652 56.100 0.303 0.000 0.960 104 R CB 0.209 30.594 30.300 0.142 0.000 0.856 104 R HN 0.675 nan 8.270 nan 0.000 0.436 105 N N 0.115 118.909 118.700 0.155 0.000 2.746 105 N HA 0.185 4.925 4.740 0.000 0.000 0.250 105 N C -2.336 173.208 175.510 0.057 0.000 1.146 105 N CA -1.314 51.788 53.050 0.088 0.000 0.828 105 N CB 2.040 40.569 38.487 0.070 0.000 1.158 105 N HN -0.010 nan 8.380 nan 0.000 0.519 106 P HA -0.218 nan 4.420 nan 0.000 0.217 106 P C 1.510 178.816 177.300 0.010 0.000 1.148 106 P CA 0.659 63.762 63.100 0.004 0.000 0.828 106 P CB 0.449 32.120 31.700 -0.048 0.000 0.783 107 V N -0.770 119.146 119.914 0.004 0.000 2.490 107 V HA -0.198 3.922 4.120 0.000 0.000 0.250 107 V C 2.036 178.143 176.094 0.023 0.000 1.061 107 V CA 1.598 63.901 62.300 0.005 0.000 1.064 107 V CB -0.936 30.882 31.823 -0.008 0.000 0.670 107 V HN 0.026 nan 8.190 nan 0.000 0.461 108 L N -0.278 120.965 121.223 0.033 0.000 2.109 108 L HA 0.004 4.345 4.340 0.000 0.000 0.207 108 L C 2.737 179.644 176.870 0.061 0.000 1.086 108 L CA 1.291 56.157 54.840 0.043 0.000 0.760 108 L CB -0.830 41.256 42.059 0.045 0.000 0.910 108 L HN 0.400 nan 8.230 nan 0.000 0.437 109 A N 0.334 123.196 122.820 0.070 0.000 1.898 109 A HA -0.121 4.199 4.320 0.000 0.000 0.216 109 A C 2.563 180.213 177.584 0.110 0.000 1.181 109 A CA 1.547 53.644 52.037 0.100 0.000 0.620 109 A CB -0.593 18.461 19.000 0.090 0.000 0.819 109 A HN 0.366 nan 8.150 nan 0.000 0.442 110 A N -0.446 122.412 122.820 0.064 0.000 1.908 110 A HA -0.192 4.128 4.320 0.000 0.000 0.218 110 A C 2.229 179.849 177.584 0.059 0.000 1.181 110 A CA 1.618 53.683 52.037 0.047 0.000 0.627 110 A CB -0.478 18.534 19.000 0.020 0.000 0.818 110 A HN 0.366 nan 8.150 nan 0.000 0.445 111 R N -0.981 119.554 120.500 0.058 0.000 2.081 111 R HA -0.069 4.271 4.340 0.000 0.000 0.235 111 R C 1.959 178.312 176.300 0.089 0.000 1.131 111 R CA 0.964 57.098 56.100 0.057 0.000 0.960 111 R CB -1.019 29.307 30.300 0.043 0.000 0.856 111 R HN 0.459 nan 8.270 nan 0.000 0.436 112 L N 0.258 121.558 121.223 0.129 0.000 2.046 112 L HA -0.127 4.213 4.340 0.000 0.000 0.208 112 L C 2.456 179.535 176.870 0.349 0.000 1.077 112 L CA 1.272 56.234 54.840 0.204 0.000 0.747 112 L CB -1.040 41.142 42.059 0.205 0.000 0.896 112 L HN -0.091 nan 8.230 nan 0.000 0.432 113 V N -0.812 119.269 119.914 0.279 0.000 2.343 113 V HA -0.355 3.765 4.120 0.000 0.000 0.247 113 V C 2.560 178.682 176.094 0.046 0.000 1.051 113 V CA 1.959 64.296 62.300 0.062 0.000 1.036 113 V CB -0.499 31.284 31.823 -0.067 0.000 0.654 113 V HN 0.465 nan 8.190 nan 0.000 0.451 114 M N -0.188 119.446 119.600 0.056 0.000 2.067 114 M HA -0.223 4.257 4.480 0.000 0.000 0.260 114 M C 2.152 178.478 176.300 0.043 0.000 1.069 114 M CA 2.127 57.448 55.300 0.035 0.000 1.117 114 M CB -0.134 32.484 32.600 0.030 0.000 1.334 114 M HN 0.384 nan 8.290 nan 0.000 0.407 115 E N -0.935 119.306 120.200 0.068 0.000 2.250 115 E HA -0.079 4.272 4.350 0.000 0.000 0.192 115 E C 1.010 177.653 176.600 0.072 0.000 0.986 115 E CA 0.580 57.013 56.400 0.057 0.000 0.849 115 E CB 0.286 30.015 29.700 0.049 0.000 0.797 115 E HN 0.650 nan 8.360 nan 0.000 0.482 116 Q N 0.316 120.197 119.800 0.135 0.000 2.112 116 Q HA 0.145 4.485 4.340 0.000 0.000 0.222 116 Q C -0.359 175.802 176.000 0.267 0.000 0.798 116 Q CA -0.169 55.732 55.803 0.164 0.000 1.060 116 Q CB 1.480 30.295 28.738 0.128 0.000 1.184 116 Q HN 0.031 nan 8.270 nan 0.000 0.475 117 S N -0.645 115.144 115.700 0.149 0.000 2.618 117 S HA 0.538 5.008 4.470 0.000 0.000 0.277 117 S C -2.531 171.977 174.600 -0.154 0.000 1.138 117 S CA -1.142 57.049 58.200 -0.015 0.000 0.844 117 S CB 1.831 64.902 63.200 -0.215 0.000 1.127 117 S HN -0.134 nan 8.310 nan 0.000 0.474 118 P HA 0.274 nan 4.420 nan 0.000 0.255 118 P C -0.448 176.665 177.300 -0.312 0.000 1.301 118 P CA 0.323 63.221 63.100 -0.337 0.000 0.817 118 P CB -0.301 31.170 31.700 -0.381 0.000 1.259 119 H N -1.417 117.600 119.070 -0.088 0.000 2.676 119 H HA 0.309 4.865 4.556 0.000 0.000 0.352 119 H C 1.068 176.337 175.328 -0.099 0.000 1.193 119 H CA -0.738 55.245 56.048 -0.108 0.000 1.243 119 H CB 1.897 31.557 29.762 -0.170 0.000 1.751 119 H HN -0.355 nan 8.280 nan 0.000 0.567 120 V N 0.023 119.972 119.914 0.059 0.000 3.048 120 V HA 0.149 4.269 4.120 0.000 0.000 0.241 120 V C 0.684 176.762 176.094 -0.026 0.000 1.129 120 V CA 0.671 62.974 62.300 0.005 0.000 1.128 120 V CB 0.445 32.269 31.823 0.001 0.000 0.849 120 V HN 0.555 nan 8.190 nan 0.000 0.475 121 M N 0.571 120.141 119.600 -0.049 0.000 2.393 121 M HA 0.635 5.115 4.480 0.000 0.000 0.299 121 M C -1.766 174.462 176.300 -0.119 0.000 1.103 121 M CA -0.222 55.034 55.300 -0.073 0.000 0.910 121 M CB 2.224 34.788 32.600 -0.060 0.000 1.659 121 M HN 0.110 nan 8.290 nan 0.000 0.445 122 M N 6.129 125.659 119.600 -0.118 0.000 2.457 122 M HA 0.604 5.085 4.480 0.000 0.000 0.300 122 M C -0.973 175.277 176.300 -0.084 0.000 1.141 122 M CA -0.837 54.382 55.300 -0.135 0.000 0.901 122 M CB 2.571 35.054 32.600 -0.195 0.000 1.687 122 M HN 0.731 nan 8.290 nan 0.000 0.449 123 I N -1.236 119.290 120.570 -0.074 0.000 2.740 123 I HA 1.014 5.184 4.170 0.000 0.000 0.303 123 I C 0.490 176.587 176.117 -0.032 0.000 1.044 123 I CA -0.493 60.779 61.300 -0.046 0.000 1.064 123 I CB 1.804 39.779 38.000 -0.042 0.000 1.249 123 I HN 0.842 nan 8.210 nan 0.000 0.433 124 G N 3.636 112.426 108.800 -0.015 0.000 2.564 124 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 124 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 124 G C 0.415 175.317 174.900 0.004 0.000 1.242 124 G CA 0.769 45.872 45.100 0.005 0.000 0.951 124 G HN 0.882 nan 8.290 nan 0.000 0.564 125 E N 0.545 120.757 120.200 0.019 0.000 2.110 125 E HA -0.028 4.322 4.350 0.000 0.000 0.193 125 E C 2.736 179.320 176.600 -0.028 0.000 0.988 125 E CA 1.179 57.585 56.400 0.009 0.000 0.804 125 E CB -0.546 29.174 29.700 0.034 0.000 0.745 125 E HN 0.716 nan 8.360 nan 0.000 0.458 126 G N 1.395 110.186 108.800 -0.015 0.000 2.491 126 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 126 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 126 G C 1.691 176.587 174.900 -0.006 0.000 1.180 126 G CA 1.096 46.190 45.100 -0.011 0.000 0.774 126 G HN 0.375 nan 8.290 nan 0.000 0.562 127 A N 0.776 123.578 122.820 -0.029 0.000 1.877 127 A HA -0.043 4.277 4.320 0.000 0.000 0.216 127 A C 2.185 179.744 177.584 -0.041 0.000 1.186 127 A CA 2.048 54.081 52.037 -0.006 0.000 0.620 127 A CB -0.458 18.527 19.000 -0.026 0.000 0.822 127 A HN 0.484 nan 8.150 nan 0.000 0.443 128 E N -0.106 119.979 120.200 -0.192 0.000 2.051 128 E HA -0.194 4.157 4.350 0.000 0.000 0.192 128 E C 1.845 177.861 176.600 -0.974 0.000 0.991 128 E CA 1.274 57.313 56.400 -0.601 0.000 0.799 128 E CB -0.222 29.169 29.700 -0.514 0.000 0.748 128 E HN 0.543 nan 8.360 nan 0.000 0.449 129 N N 0.464 118.887 118.700 -0.463 0.000 2.166 129 N HA -0.157 4.584 4.740 0.000 0.000 0.186 129 N C 1.580 177.067 175.510 -0.037 0.000 1.019 129 N CA 0.789 53.728 53.050 -0.186 0.000 0.856 129 N CB -0.403 38.087 38.487 0.005 0.000 0.993 129 N HN 0.149 nan 8.380 nan 0.000 0.426 130 F N 1.513 121.389 119.950 -0.123 0.000 2.134 130 F HA -0.110 4.417 4.527 0.000 0.000 0.299 130 F C 2.129 177.909 175.800 -0.033 0.000 1.097 130 F CA 1.526 59.498 58.000 -0.047 0.000 1.264 130 F CB -0.218 38.764 39.000 -0.030 0.000 1.001 130 F HN 0.032 nan 8.300 nan 0.000 0.479 131 A N 0.148 122.886 122.820 -0.138 0.000 1.929 131 A HA -0.083 4.237 4.320 0.000 0.000 0.216 131 A C 2.016 179.591 177.584 -0.014 0.000 1.176 131 A CA 1.272 53.225 52.037 -0.140 0.000 0.628 131 A CB -1.312 17.678 19.000 -0.016 0.000 0.816 131 A HN 0.426 nan 8.150 nan 0.000 0.444 132 F N 0.370 120.293 119.950 -0.045 0.000 2.126 132 F HA -0.124 4.403 4.527 0.000 0.000 0.299 132 F C 2.791 178.545 175.800 -0.077 0.000 1.096 132 F CA 0.483 58.461 58.000 -0.038 0.000 1.255 132 F CB -1.248 37.747 39.000 -0.010 0.000 0.997 132 F HN 0.277 nan 8.300 nan 0.000 0.479 133 A N -0.340 122.524 122.820 0.075 0.000 2.121 133 A HA -0.098 4.222 4.320 0.000 0.000 0.218 133 A C 1.905 179.434 177.584 -0.091 0.000 1.154 133 A CA 0.836 52.863 52.037 -0.017 0.000 0.679 133 A CB -0.553 18.420 19.000 -0.045 0.000 0.795 133 A HN 0.352 nan 8.150 nan 0.000 0.458 134 R N -1.579 118.827 120.500 -0.157 0.000 2.633 134 R HA 0.334 4.674 4.340 0.000 0.000 0.348 134 R C 0.936 177.192 176.300 -0.074 0.000 1.100 134 R CA 0.488 56.489 56.100 -0.164 0.000 1.068 134 R CB 0.268 30.369 30.300 -0.332 0.000 1.351 134 R HN 0.549 nan 8.270 nan 0.000 0.575 135 G N 0.525 109.314 108.800 -0.019 0.000 2.201 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 135 G C 0.165 175.090 174.900 0.042 0.000 0.994 135 G CA -0.555 44.549 45.100 0.006 0.000 0.644 135 G HN 0.160 nan 8.290 nan 0.000 0.508 136 M N 2.093 121.750 119.600 0.094 0.000 2.180 136 M HA 0.393 4.873 4.480 0.000 0.000 0.358 136 M C 0.775 177.189 176.300 0.190 0.000 1.233 136 M CA -0.306 55.083 55.300 0.148 0.000 1.114 136 M CB 0.837 33.545 32.600 0.180 0.000 1.594 136 M HN 0.456 nan 8.290 nan 0.000 0.467 137 E N 3.239 123.497 120.200 0.096 0.000 2.349 137 E HA 0.260 4.611 4.350 0.000 0.000 0.265 137 E C -0.597 175.996 176.600 -0.011 0.000 1.064 137 E CA -0.849 55.539 56.400 -0.020 0.000 0.886 137 E CB 1.140 30.820 29.700 -0.033 0.000 1.036 137 E HN 0.582 nan 8.360 nan 0.000 0.413 138 R N 2.366 122.699 120.500 -0.278 0.000 2.220 138 R HA 0.177 4.517 4.340 0.000 0.000 0.340 138 R C -0.201 176.085 176.300 -0.024 0.000 1.076 138 R CA -0.479 55.464 56.100 -0.262 0.000 0.920 138 R CB 0.346 30.213 30.300 -0.723 0.000 1.062 138 R HN 0.536 nan 8.270 nan 0.000 0.469 139 V N 1.390 121.378 119.914 0.123 0.000 2.973 139 V HA 0.484 4.604 4.120 0.000 0.000 0.314 139 V C 0.125 176.299 176.094 0.134 0.000 1.066 139 V CA -0.869 61.462 62.300 0.052 0.000 1.021 139 V CB 1.728 33.525 31.823 -0.043 0.000 1.076 139 V HN 0.705 nan 8.190 nan 0.000 0.462 140 S N 2.133 117.844 115.700 0.017 0.000 2.537 140 S HA 0.469 4.939 4.470 0.000 0.000 0.275 140 S C -1.441 173.097 174.600 -0.104 0.000 1.272 140 S CA -1.066 57.161 58.200 0.046 0.000 1.050 140 S CB 1.107 64.309 63.200 0.005 0.000 0.961 140 S HN 0.778 nan 8.310 nan 0.000 0.496 141 P HA -0.065 nan 4.420 nan 0.000 0.225 141 P C 0.905 178.231 177.300 0.044 0.000 1.148 141 P CA 0.851 63.985 63.100 0.057 0.000 0.779 141 P CB 0.044 31.830 31.700 0.144 0.000 0.780 142 E N 0.041 120.243 120.200 0.003 0.000 2.265 142 E HA -0.157 4.194 4.350 0.000 0.000 0.196 142 E C 1.933 178.471 176.600 -0.102 0.000 0.996 142 E CA 1.036 57.451 56.400 0.025 0.000 0.832 142 E CB -0.685 29.026 29.700 0.019 0.000 0.756 142 E HN 0.469 nan 8.360 nan 0.000 0.491 143 I N -2.251 118.123 120.570 -0.327 0.000 2.614 143 I HA -0.184 3.986 4.170 0.000 0.000 0.258 143 I C 1.762 177.644 176.117 -0.391 0.000 1.189 143 I CA 1.133 62.198 61.300 -0.391 0.000 1.462 143 I CB -0.455 37.246 38.000 -0.498 0.000 1.092 143 I HN -0.189 nan 8.210 nan 0.000 0.442 144 F N 1.467 121.300 119.950 -0.196 0.000 2.558 144 F HA 0.171 4.699 4.527 0.000 0.000 0.298 144 F C 1.552 177.098 175.800 -0.424 0.000 1.119 144 F CA -0.169 57.595 58.000 -0.395 0.000 1.451 144 F CB -0.989 37.581 39.000 -0.717 0.000 1.091 144 F HN -0.082 nan 8.300 nan 0.000 0.563 145 S N 0.481 116.151 115.700 -0.049 0.000 2.549 145 S HA 0.389 4.859 4.470 0.000 0.000 0.279 145 S C 0.498 175.206 174.600 0.181 0.000 1.321 145 S CA -0.333 57.987 58.200 0.201 0.000 1.054 145 S CB 0.507 63.962 63.200 0.426 0.000 0.899 145 S HN 0.337 nan 8.310 nan 0.000 0.497 146 T N -0.888 113.837 114.554 0.285 0.000 2.906 146 T HA 0.445 4.795 4.350 0.000 0.000 0.295 146 T C 0.997 175.872 174.700 0.291 0.000 1.061 146 T CA -0.767 61.462 62.100 0.215 0.000 1.000 146 T CB 1.610 70.562 68.868 0.140 0.000 1.103 146 T HN 0.279 nan 8.240 nan 0.000 0.486 147 S N 0.284 116.094 115.700 0.182 0.000 2.370 147 S HA -0.130 4.340 4.470 0.000 0.000 0.226 147 S C 1.897 176.616 174.600 0.198 0.000 1.033 147 S CA 1.673 59.978 58.200 0.175 0.000 1.011 147 S CB -0.807 62.454 63.200 0.102 0.000 0.852 147 S HN 0.679 nan 8.310 nan 0.000 0.457 148 L N 1.910 123.229 121.223 0.160 0.000 2.013 148 L HA -0.098 4.243 4.340 0.000 0.000 0.212 148 L C 2.349 179.330 176.870 0.186 0.000 1.073 148 L CA 1.910 56.833 54.840 0.140 0.000 0.753 148 L CB -0.510 41.612 42.059 0.106 0.000 0.890 148 L HN 0.159 nan 8.230 nan 0.000 0.432 149 R N -1.657 119.012 120.500 0.281 0.000 2.153 149 R HA -0.090 4.250 4.340 0.000 0.000 0.218 149 R C 2.131 178.693 176.300 0.437 0.000 1.072 149 R CA 1.125 57.448 56.100 0.372 0.000 0.990 149 R CB -1.141 29.420 30.300 0.435 0.000 0.889 149 R HN 0.486 nan 8.270 nan 0.000 0.452 150 Y N 2.557 122.995 120.300 0.230 0.000 2.181 150 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 150 Y C 2.044 177.878 175.900 -0.110 0.000 1.146 150 Y CA 1.471 59.445 58.100 -0.210 0.000 1.164 150 Y CB 0.102 38.402 38.460 -0.266 0.000 0.982 150 Y HN -0.038 nan 8.280 nan 0.000 0.515 151 E N 0.229 120.440 120.200 0.018 0.000 2.085 151 E HA -0.258 4.092 4.350 0.000 0.000 0.194 151 E C 2.093 178.650 176.600 -0.071 0.000 0.994 151 E CA 1.593 57.961 56.400 -0.052 0.000 0.801 151 E CB -0.422 29.296 29.700 0.030 0.000 0.743 151 E HN 0.673 nan 8.360 nan 0.000 0.453 152 Q N 0.146 119.946 119.800 -0.000 0.000 2.124 152 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 152 Q C 2.350 178.330 176.000 -0.033 0.000 0.977 152 Q CA 0.848 56.657 55.803 0.010 0.000 0.850 152 Q CB -0.190 28.589 28.738 0.070 0.000 0.901 152 Q HN 0.143 nan 8.270 nan 0.000 0.429 153 L N 0.410 121.592 121.223 -0.069 0.000 2.012 153 L HA -0.208 4.132 4.340 0.000 0.000 0.210 153 L C 1.876 178.622 176.870 -0.206 0.000 1.073 153 L CA 1.584 56.346 54.840 -0.129 0.000 0.748 153 L CB -0.462 41.470 42.059 -0.211 0.000 0.891 153 L HN 0.148 nan 8.230 nan 0.000 0.431 154 L N 0.000 121.027 121.223 -0.328 0.000 2.046 154 L HA -0.109 4.231 4.340 0.000 0.000 0.208 154 L C 2.712 179.494 176.870 -0.148 0.000 1.077 154 L CA 1.966 56.637 54.840 -0.281 0.000 0.747 154 L CB -1.760 40.088 42.059 -0.353 0.000 0.896 154 L HN 0.392 nan 8.230 nan 0.000 0.432 155 A N -0.868 121.887 122.820 -0.109 0.000 1.930 155 A HA -0.084 4.236 4.320 0.000 0.000 0.217 155 A C 2.484 180.038 177.584 -0.049 0.000 1.175 155 A CA 1.596 53.596 52.037 -0.063 0.000 0.627 155 A CB -0.771 18.205 19.000 -0.040 0.000 0.815 155 A HN 0.375 nan 8.150 nan 0.000 0.443 156 A N -0.194 122.596 122.820 -0.049 0.000 1.930 156 A HA -0.128 4.192 4.320 0.000 0.000 0.217 156 A C 2.226 179.786 177.584 -0.040 0.000 1.175 156 A CA 1.419 53.436 52.037 -0.033 0.000 0.627 156 A CB -0.438 18.550 19.000 -0.020 0.000 0.815 156 A HN 0.536 nan 8.150 nan 0.000 0.443 157 R N -0.505 119.958 120.500 -0.061 0.000 2.091 157 R HA -0.171 4.169 4.340 0.000 0.000 0.238 157 R C 2.308 178.580 176.300 -0.047 0.000 1.136 157 R CA 1.747 57.812 56.100 -0.058 0.000 0.959 157 R CB -0.231 30.018 30.300 -0.084 0.000 0.856 157 R HN 0.482 nan 8.270 nan 0.000 0.437 158 K N 1.681 122.051 120.400 -0.051 0.000 2.057 158 K HA -0.195 4.125 4.320 0.000 0.000 0.207 158 K C 1.835 178.419 176.600 -0.028 0.000 1.049 158 K CA 2.162 58.425 56.287 -0.039 0.000 0.931 158 K CB -0.089 32.386 32.500 -0.042 0.000 0.714 158 K HN 0.260 nan 8.250 nan 0.000 0.440 159 E N -0.569 119.615 120.200 -0.026 0.000 2.077 159 E HA -0.087 4.263 4.350 0.000 0.000 0.193 159 E C 2.079 178.670 176.600 -0.016 0.000 0.989 159 E CA 1.642 58.031 56.400 -0.018 0.000 0.800 159 E CB -1.322 28.369 29.700 -0.015 0.000 0.746 159 E HN 0.313 nan 8.360 nan 0.000 0.452 160 G N 0.985 109.774 108.800 -0.018 0.000 2.469 160 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 160 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 160 G C 0.855 175.747 174.900 -0.015 0.000 1.136 160 G CA 1.105 46.195 45.100 -0.016 0.000 0.759 160 G HN 0.597 nan 8.290 nan 0.000 0.562 161 A N 0.000 122.809 122.820 -0.018 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 161 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486