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 2a9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLFPGDIEE LARRIITDFT PLGLMVSTAE SCTGGLIAGA LTEIAGSSAV DATA SEQUENCE VDRGFVTYTN DAKRDMLGVG TETLTTFGAV SRQTALQMAH GALYRSRANF DATA SEQUENCE AVAVTGIAGP GGGSAEKPVG LVHLATKARN GNVLHHEMRY GDIGRTEIRL DATA SEQUENCE ATVRTALEML IALNQAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 S N 2.340 118.041 115.700 0.003 0.000 2.578 2 S HA 0.662 5.132 4.470 -0.000 0.000 0.283 2 S C -0.047 174.546 174.600 -0.011 0.000 1.195 2 S CA -0.631 57.577 58.200 0.015 0.000 1.050 2 S CB 1.650 64.860 63.200 0.016 0.000 1.012 2 S HN 0.682 nan 8.310 nan 0.000 0.511 3 L N 4.135 125.356 121.223 -0.004 0.000 2.519 3 L HA 0.612 4.952 4.340 -0.000 0.000 0.194 3 L C -0.438 176.289 176.870 -0.239 0.000 1.072 3 L CA 0.968 55.721 54.840 -0.143 0.000 0.845 3 L CB -0.179 41.762 42.059 -0.197 0.000 1.138 3 L HN 0.611 nan 8.230 nan 0.000 0.487 4 F N 1.169 121.104 119.950 -0.025 0.000 2.370 4 F HA 0.473 5.000 4.527 -0.000 0.000 0.319 4 F C -1.650 174.133 175.800 -0.028 0.000 1.129 4 F CA -2.115 55.867 58.000 -0.029 0.000 1.109 4 F CB -0.531 38.450 39.000 -0.031 0.000 1.262 4 F HN -0.091 nan 8.300 nan 0.000 0.534 5 P HA 0.014 nan 4.420 nan 0.000 0.265 5 P C 0.756 178.101 177.300 0.074 0.000 1.187 5 P CA 0.454 63.604 63.100 0.083 0.000 0.766 5 P CB 0.528 32.266 31.700 0.062 0.000 0.820 6 G N 3.167 111.991 108.800 0.040 0.000 2.505 6 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 6 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 6 G C 1.158 176.066 174.900 0.012 0.000 1.145 6 G CA 1.104 46.219 45.100 0.025 0.000 0.761 6 G HN 0.654 nan 8.290 nan 0.000 0.571 7 D N 0.715 121.118 120.400 0.006 0.000 2.144 7 D HA -0.087 4.552 4.640 -0.000 0.000 0.200 7 D C 2.477 178.764 176.300 -0.023 0.000 0.978 7 D CA 0.585 54.580 54.000 -0.009 0.000 0.833 7 D CB -0.448 40.345 40.800 -0.011 0.000 0.961 7 D HN 0.432 nan 8.370 nan 0.000 0.470 8 I N 1.040 121.601 120.570 -0.015 0.000 2.179 8 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 8 I C 2.825 178.888 176.117 -0.090 0.000 1.088 8 I CA 1.219 62.485 61.300 -0.057 0.000 1.357 8 I CB -0.368 37.609 38.000 -0.039 0.000 1.051 8 I HN 0.053 nan 8.210 nan 0.000 0.409 9 E N 1.063 121.243 120.200 -0.032 0.000 2.085 9 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 9 E C 2.104 178.675 176.600 -0.048 0.000 0.994 9 E CA 1.616 57.995 56.400 -0.035 0.000 0.801 9 E CB -0.037 29.679 29.700 0.027 0.000 0.743 9 E HN 0.441 nan 8.360 nan 0.000 0.453 10 E N 0.206 120.385 120.200 -0.035 0.000 2.058 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 10 E C 2.287 178.852 176.600 -0.059 0.000 0.997 10 E CA 1.217 57.595 56.400 -0.038 0.000 0.801 10 E CB -0.072 29.613 29.700 -0.026 0.000 0.746 10 E HN 0.307 nan 8.360 nan 0.000 0.450 11 L N 0.236 121.415 121.223 -0.072 0.000 2.027 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 11 L C 2.688 179.481 176.870 -0.128 0.000 1.074 11 L CA 1.094 55.879 54.840 -0.092 0.000 0.745 11 L CB -0.473 41.530 42.059 -0.093 0.000 0.898 11 L HN 0.203 nan 8.230 nan 0.000 0.433 12 A N 0.009 122.743 122.820 -0.143 0.000 1.908 12 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 12 A C 2.421 179.920 177.584 -0.141 0.000 1.181 12 A CA 1.955 53.892 52.037 -0.167 0.000 0.627 12 A CB -0.605 18.283 19.000 -0.187 0.000 0.818 12 A HN 0.337 nan 8.150 nan 0.000 0.445 13 R N -0.579 119.860 120.500 -0.101 0.000 2.081 13 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 13 R C 2.452 178.705 176.300 -0.079 0.000 1.131 13 R CA 1.666 57.722 56.100 -0.074 0.000 0.960 13 R CB -0.250 30.022 30.300 -0.047 0.000 0.856 13 R HN 0.593 nan 8.270 nan 0.000 0.436 14 R N 0.433 120.882 120.500 -0.085 0.000 2.081 14 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 14 R C 2.081 178.306 176.300 -0.126 0.000 1.131 14 R CA 1.802 57.857 56.100 -0.075 0.000 0.960 14 R CB -0.328 29.935 30.300 -0.062 0.000 0.856 14 R HN 0.257 nan 8.270 nan 0.000 0.436 15 I N 0.704 121.130 120.570 -0.240 0.000 2.179 15 I HA -0.283 3.886 4.170 -0.000 0.000 0.242 15 I C 1.986 177.846 176.117 -0.429 0.000 1.088 15 I CA 0.885 61.868 61.300 -0.527 0.000 1.357 15 I CB -0.225 37.403 38.000 -0.620 0.000 1.051 15 I HN 0.212 nan 8.210 nan 0.000 0.409 16 I N 0.512 120.947 120.570 -0.225 0.000 2.226 16 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 16 I C 2.608 178.718 176.117 -0.012 0.000 1.100 16 I CA 1.756 62.998 61.300 -0.096 0.000 1.374 16 I CB -1.831 36.129 38.000 -0.067 0.000 1.057 16 I HN 0.248 nan 8.210 nan 0.000 0.413 17 T N 0.630 115.173 114.554 -0.019 0.000 2.746 17 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 17 T C 1.574 176.318 174.700 0.075 0.000 1.039 17 T CA 1.501 63.614 62.100 0.022 0.000 1.142 17 T CB -0.155 68.717 68.868 0.007 0.000 0.866 17 T HN 0.247 nan 8.240 nan 0.000 0.444 18 D N 0.363 120.828 120.400 0.110 0.000 2.103 18 D HA 0.028 4.668 4.640 -0.000 0.000 0.199 18 D C 1.743 178.263 176.300 0.367 0.000 0.978 18 D CA 0.732 54.867 54.000 0.224 0.000 0.829 18 D CB -0.268 40.697 40.800 0.276 0.000 0.981 18 D HN 0.269 nan 8.370 nan 0.000 0.464 19 F N 1.133 121.116 119.950 0.055 0.000 2.325 19 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 19 F C 2.483 178.310 175.800 0.044 0.000 1.090 19 F CA 0.603 58.648 58.000 0.075 0.000 1.392 19 F CB -1.075 37.983 39.000 0.097 0.000 1.053 19 F HN -0.104 nan 8.300 nan 0.000 0.521 20 T N 1.782 116.467 114.554 0.219 0.000 2.622 20 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 20 T C -0.132 174.617 174.700 0.081 0.000 1.047 20 T CA 1.834 64.005 62.100 0.119 0.000 1.159 20 T CB -1.377 67.538 68.868 0.078 0.000 0.863 20 T HN 0.152 nan 8.240 nan 0.000 0.422 21 P HA 0.084 nan 4.420 nan 0.000 0.223 21 P C 1.296 178.618 177.300 0.037 0.000 1.151 21 P CA 0.809 63.938 63.100 0.049 0.000 0.787 21 P CB -0.233 31.495 31.700 0.047 0.000 0.788 22 L N -1.217 120.034 121.223 0.046 0.000 2.478 22 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 22 L C 1.516 178.372 176.870 -0.024 0.000 1.140 22 L CA 0.777 55.620 54.840 0.006 0.000 0.842 22 L CB -1.132 40.920 42.059 -0.011 0.000 0.953 22 L HN 0.086 nan 8.230 nan 0.000 0.452 23 G N 0.933 109.733 108.800 -0.000 0.000 2.221 23 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 23 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 23 G C -0.005 174.863 174.900 -0.054 0.000 1.041 23 G CA 0.020 45.110 45.100 -0.016 0.000 0.807 23 G HN 0.250 nan 8.290 nan 0.000 0.502 24 L N -0.825 120.363 121.223 -0.058 0.000 2.334 24 L HA 0.833 5.173 4.340 -0.000 0.000 0.275 24 L C 0.776 177.657 176.870 0.019 0.000 1.036 24 L CA -0.885 53.857 54.840 -0.163 0.000 0.807 24 L CB 1.639 43.436 42.059 -0.436 0.000 1.231 24 L HN 0.135 nan 8.230 nan 0.000 0.438 25 M N 2.586 122.168 119.600 -0.029 0.000 2.644 25 M HA 0.663 5.142 4.480 -0.000 0.000 0.304 25 M C -0.898 175.491 176.300 0.148 0.000 1.215 25 M CA -0.974 54.384 55.300 0.096 0.000 0.871 25 M CB 2.883 35.501 32.600 0.029 0.000 1.740 25 M HN 0.419 nan 8.290 nan 0.000 0.464 26 V N -1.369 118.671 119.914 0.209 0.000 2.962 26 V HA 0.876 4.996 4.120 -0.000 0.000 0.313 26 V C -0.858 175.326 176.094 0.150 0.000 1.099 26 V CA -0.296 62.151 62.300 0.244 0.000 0.971 26 V CB 2.110 34.131 31.823 0.329 0.000 1.028 26 V HN 0.855 nan 8.190 nan 0.000 0.430 27 S N 1.627 117.427 115.700 0.167 0.000 2.568 27 S HA 0.894 5.364 4.470 -0.000 0.000 0.293 27 S C -0.258 174.451 174.600 0.182 0.000 1.089 27 S CA -0.224 58.070 58.200 0.156 0.000 0.945 27 S CB 2.044 65.368 63.200 0.206 0.000 1.077 27 S HN 1.366 nan 8.310 nan 0.000 0.485 28 T N -1.054 113.609 114.554 0.182 0.000 2.893 28 T HA 0.862 5.211 4.350 -0.000 0.000 0.291 28 T C -0.918 173.949 174.700 0.278 0.000 1.028 28 T CA -0.983 61.225 62.100 0.179 0.000 0.995 28 T CB 1.734 70.664 68.868 0.104 0.000 1.051 28 T HN 0.737 nan 8.240 nan 0.000 0.470 29 A N 2.233 125.191 122.820 0.230 0.000 2.357 29 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 29 A C -0.600 177.091 177.584 0.178 0.000 1.121 29 A CA -0.803 51.378 52.037 0.241 0.000 0.742 29 A CB 0.918 20.009 19.000 0.152 0.000 1.181 29 A HN 0.860 nan 8.150 nan 0.000 0.454 30 E N 1.894 122.205 120.200 0.185 0.000 2.224 30 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 30 E C 0.128 176.844 176.600 0.194 0.000 0.878 30 E CA -0.567 55.934 56.400 0.167 0.000 0.759 30 E CB 2.241 32.031 29.700 0.150 0.000 1.164 30 E HN 0.514 nan 8.360 nan 0.000 0.414 31 S N 1.228 117.035 115.700 0.178 0.000 2.650 31 S HA -0.046 4.424 4.470 -0.000 0.000 0.182 31 S C 2.010 176.765 174.600 0.258 0.000 0.832 31 S CA 0.744 59.052 58.200 0.180 0.000 0.860 31 S CB -0.509 62.739 63.200 0.079 0.000 0.818 31 S HN 0.826 nan 8.310 nan 0.000 0.600 32 C N 2.269 121.671 119.300 0.169 0.000 2.419 32 C HA 0.074 4.534 4.460 -0.000 0.000 0.281 32 C C 2.651 177.779 174.990 0.230 0.000 1.336 32 C CA 1.346 60.477 59.018 0.189 0.000 1.770 32 C CB -2.195 25.618 27.740 0.122 0.000 1.929 32 C HN 0.768 nan 8.230 nan 0.000 0.509 33 T N -2.533 112.131 114.554 0.184 0.000 3.088 33 T HA 0.342 4.692 4.350 -0.000 0.000 0.259 33 T C 1.742 176.520 174.700 0.130 0.000 1.122 33 T CA 1.022 63.206 62.100 0.140 0.000 1.095 33 T CB -0.736 68.196 68.868 0.107 0.000 0.930 33 T HN 1.585 nan 8.240 nan 0.000 0.508 34 G N 1.028 109.927 108.800 0.166 0.000 2.233 34 G HA2 0.040 4.000 3.960 -0.000 0.000 0.270 34 G HA3 0.040 4.000 3.960 -0.000 0.000 0.270 34 G C 1.023 175.933 174.900 0.018 0.000 1.011 34 G CA 0.516 45.644 45.100 0.047 0.000 0.762 34 G HN 1.773 nan 8.290 nan 0.000 0.511 35 G N -1.701 107.138 108.800 0.064 0.000 2.211 35 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 35 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 35 G C 1.141 176.083 174.900 0.071 0.000 0.997 35 G CA 0.568 45.699 45.100 0.051 0.000 0.652 35 G HN 1.081 nan 8.290 nan 0.000 0.500 36 L N 0.635 121.920 121.223 0.104 0.000 2.275 36 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 36 L C 2.786 179.687 176.870 0.052 0.000 1.119 36 L CA 1.009 55.958 54.840 0.182 0.000 0.790 36 L CB -0.424 41.791 42.059 0.260 0.000 0.919 36 L HN 0.385 nan 8.230 nan 0.000 0.443 37 I N 0.039 120.617 120.570 0.014 0.000 2.193 37 I HA -0.224 3.945 4.170 -0.000 0.000 0.240 37 I C 2.857 178.927 176.117 -0.077 0.000 1.084 37 I CA 1.115 62.381 61.300 -0.056 0.000 1.365 37 I CB -0.506 37.491 38.000 -0.005 0.000 1.064 37 I HN 0.166 nan 8.210 nan 0.000 0.410 38 A N 1.189 123.997 122.820 -0.020 0.000 1.940 38 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 38 A C 2.416 179.981 177.584 -0.032 0.000 1.176 38 A CA 2.066 54.088 52.037 -0.025 0.000 0.631 38 A CB -1.516 17.479 19.000 -0.008 0.000 0.814 38 A HN 0.494 nan 8.150 nan 0.000 0.446 39 G N -0.516 108.290 108.800 0.010 0.000 2.446 39 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.217 39 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.217 39 G C 1.789 176.683 174.900 -0.010 0.000 1.168 39 G CA 1.645 46.800 45.100 0.093 0.000 0.771 39 G HN 0.843 nan 8.290 nan 0.000 0.551 40 A N 0.543 123.127 122.820 -0.394 0.000 1.877 40 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 40 A C 2.467 179.841 177.584 -0.350 0.000 1.186 40 A CA 1.416 52.955 52.037 -0.831 0.000 0.620 40 A CB -0.490 17.798 19.000 -1.187 0.000 0.822 40 A HN 0.352 nan 8.150 nan 0.000 0.443 41 L N -0.068 121.016 121.223 -0.231 0.000 2.083 41 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 41 L C 2.643 179.458 176.870 -0.092 0.000 1.083 41 L CA 1.765 56.515 54.840 -0.149 0.000 0.752 41 L CB -0.606 41.385 42.059 -0.114 0.000 0.899 41 L HN 0.648 nan 8.230 nan 0.000 0.433 42 T N -4.906 109.612 114.554 -0.061 0.000 3.129 42 T HA 0.028 4.378 4.350 -0.000 0.000 0.251 42 T C 1.456 176.156 174.700 0.000 0.000 1.117 42 T CA -0.062 62.024 62.100 -0.023 0.000 1.034 42 T CB -0.010 68.852 68.868 -0.010 0.000 0.968 42 T HN 0.149 nan 8.240 nan 0.000 0.526 43 E N 1.074 121.277 120.200 0.005 0.000 2.268 43 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 43 E C 0.553 177.159 176.600 0.010 0.000 0.995 43 E CA 0.396 56.820 56.400 0.039 0.000 0.836 43 E CB 0.014 29.768 29.700 0.090 0.000 0.763 43 E HN 0.527 nan 8.360 nan 0.000 0.491 44 I N 1.555 122.115 120.570 -0.017 0.000 2.352 44 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 44 I C 0.518 176.627 176.117 -0.013 0.000 1.036 44 I CA -0.916 60.372 61.300 -0.020 0.000 1.336 44 I CB 0.405 38.379 38.000 -0.042 0.000 1.407 44 I HN -0.218 nan 8.210 nan 0.000 0.497 45 A N 4.674 127.491 122.820 -0.006 0.000 2.520 45 A HA 0.459 4.779 4.320 -0.000 0.000 0.245 45 A C 1.291 178.873 177.584 -0.004 0.000 1.072 45 A CA 0.674 52.709 52.037 -0.003 0.000 0.761 45 A CB -0.168 18.832 19.000 -0.001 0.000 1.004 45 A HN 1.351 nan 8.150 nan 0.000 0.499 46 G N 1.252 110.051 108.800 -0.002 0.000 2.195 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 46 G C 1.346 176.247 174.900 0.001 0.000 0.984 46 G CA 1.027 46.128 45.100 0.002 0.000 0.633 46 G HN 2.044 nan 8.290 nan 0.000 0.525 47 S N 1.051 116.747 115.700 -0.007 0.000 2.440 47 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 47 S C 2.515 177.114 174.600 -0.001 0.000 1.010 47 S CA 2.000 60.194 58.200 -0.011 0.000 0.972 47 S CB -0.597 62.588 63.200 -0.025 0.000 0.774 47 S HN 1.722 nan 8.310 nan 0.000 0.501 48 S N 2.272 117.972 115.700 -0.000 0.000 2.442 48 S HA 0.096 4.566 4.470 -0.000 0.000 0.236 48 S C 1.932 176.537 174.600 0.008 0.000 1.007 48 S CA 0.691 58.892 58.200 0.001 0.000 0.965 48 S CB -0.788 62.411 63.200 -0.002 0.000 0.773 48 S HN 0.805 nan 8.310 nan 0.000 0.504 49 A N 0.620 123.449 122.820 0.016 0.000 2.066 49 A HA 0.284 4.603 4.320 -0.000 0.000 0.218 49 A C 2.089 179.699 177.584 0.044 0.000 1.157 49 A CA 1.198 53.251 52.037 0.026 0.000 0.670 49 A CB -0.298 18.720 19.000 0.031 0.000 0.804 49 A HN 0.479 nan 8.150 nan 0.000 0.453 50 V N -1.391 118.554 119.914 0.052 0.000 3.219 50 V HA 0.074 4.194 4.120 -0.000 0.000 0.240 50 V C 0.478 176.622 176.094 0.082 0.000 1.222 50 V CA 0.328 62.686 62.300 0.096 0.000 1.181 50 V CB 0.696 32.584 31.823 0.109 0.000 0.941 50 V HN 0.123 nan 8.190 nan 0.000 0.471 51 V N 2.097 122.034 119.914 0.039 0.000 2.408 51 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 51 V C 0.955 177.055 176.094 0.010 0.000 1.047 51 V CA 0.371 62.686 62.300 0.026 0.000 0.937 51 V CB 1.019 32.841 31.823 -0.001 0.000 0.999 51 V HN 0.453 nan 8.190 nan 0.000 0.472 52 D N 4.221 124.630 120.400 0.015 0.000 2.154 52 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 52 D C 0.936 177.206 176.300 -0.050 0.000 0.977 52 D CA 0.904 54.899 54.000 -0.008 0.000 0.869 52 D CB 0.462 41.266 40.800 0.008 0.000 1.022 52 D HN 0.703 nan 8.370 nan 0.000 0.461 53 R N -2.074 118.382 120.500 -0.074 0.000 2.733 53 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 53 R C -0.985 175.172 176.300 -0.238 0.000 1.029 53 R CA -1.043 54.941 56.100 -0.194 0.000 0.888 53 R CB 0.985 31.103 30.300 -0.304 0.000 1.251 53 R HN 0.077 nan 8.270 nan 0.000 0.464 54 G N 0.706 109.276 108.800 -0.382 0.000 2.620 54 G HA2 0.683 4.643 3.960 -0.000 0.000 0.301 54 G HA3 0.683 4.643 3.960 -0.000 0.000 0.301 54 G C -1.712 172.903 174.900 -0.476 0.000 1.347 54 G CA -0.767 44.169 45.100 -0.273 0.000 0.971 54 G HN 0.272 nan 8.290 nan 0.000 0.488 55 F N 1.013 120.983 119.950 0.033 0.000 2.477 55 F HA 0.485 5.012 4.527 -0.000 0.000 0.335 55 F C 0.052 175.886 175.800 0.056 0.000 1.130 55 F CA -0.987 57.035 58.000 0.038 0.000 0.948 55 F CB 2.685 41.708 39.000 0.038 0.000 1.154 55 F HN 0.191 nan 8.300 nan 0.000 0.439 56 V N 2.331 122.363 119.914 0.197 0.000 2.311 56 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 56 V C -0.042 176.174 176.094 0.204 0.000 1.022 56 V CA -0.679 61.727 62.300 0.177 0.000 0.830 56 V CB 1.168 33.052 31.823 0.101 0.000 1.012 56 V HN 0.840 nan 8.190 nan 0.000 0.452 57 T N 1.027 115.712 114.554 0.218 0.000 3.375 57 T HA 0.253 4.603 4.350 -0.000 0.000 0.363 57 T C 0.535 175.351 174.700 0.193 0.000 1.837 57 T CA -0.372 61.838 62.100 0.183 0.000 1.445 57 T CB -0.064 68.883 68.868 0.132 0.000 1.089 57 T HN 0.424 nan 8.240 nan 0.000 0.722 58 Y N 3.076 123.416 120.300 0.066 0.000 2.373 58 Y HA 0.071 4.620 4.550 -0.000 0.000 0.293 58 Y C 1.531 177.461 175.900 0.050 0.000 1.129 58 Y CA 0.903 59.037 58.100 0.057 0.000 1.226 58 Y CB -0.088 38.402 38.460 0.050 0.000 1.000 58 Y HN 0.661 nan 8.280 nan 0.000 0.549 59 T N -2.864 111.750 114.554 0.100 0.000 2.944 59 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 59 T C 0.845 175.561 174.700 0.026 0.000 1.010 59 T CA -0.640 61.480 62.100 0.034 0.000 1.025 59 T CB 1.249 70.155 68.868 0.064 0.000 1.079 59 T HN -0.011 nan 8.240 nan 0.000 0.516 60 N N 0.911 119.618 118.700 0.011 0.000 2.166 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 60 N C 1.384 176.910 175.510 0.027 0.000 1.019 60 N CA 1.098 54.158 53.050 0.017 0.000 0.856 60 N CB -0.467 38.026 38.487 0.010 0.000 0.993 60 N HN 0.626 nan 8.380 nan 0.000 0.426 61 D N 0.676 121.095 120.400 0.031 0.000 2.106 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 61 D C 1.789 178.115 176.300 0.043 0.000 0.997 61 D CA 1.430 55.451 54.000 0.035 0.000 0.834 61 D CB -0.373 40.450 40.800 0.038 0.000 0.956 61 D HN 0.257 nan 8.370 nan 0.000 0.448 62 A N 1.254 124.109 122.820 0.057 0.000 1.908 62 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 62 A C 2.095 179.712 177.584 0.055 0.000 1.181 62 A CA 1.706 53.786 52.037 0.071 0.000 0.627 62 A CB -0.432 18.629 19.000 0.102 0.000 0.818 62 A HN 0.183 nan 8.150 nan 0.000 0.445 63 K N -0.585 119.842 120.400 0.045 0.000 2.032 63 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 63 K C 2.348 178.957 176.600 0.015 0.000 1.048 63 K CA 1.606 57.909 56.287 0.027 0.000 0.927 63 K CB -0.224 32.293 32.500 0.028 0.000 0.712 63 K HN 0.416 nan 8.250 nan 0.000 0.441 64 R N 0.899 121.413 120.500 0.023 0.000 2.082 64 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 64 R C 1.997 178.310 176.300 0.021 0.000 1.136 64 R CA 1.863 57.977 56.100 0.022 0.000 0.935 64 R CB -0.359 29.956 30.300 0.024 0.000 0.842 64 R HN 0.247 nan 8.270 nan 0.000 0.430 65 D N 0.305 120.721 120.400 0.027 0.000 2.084 65 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 65 D C 2.011 178.324 176.300 0.022 0.000 0.985 65 D CA 1.499 55.517 54.000 0.030 0.000 0.826 65 D CB -0.149 40.675 40.800 0.041 0.000 0.978 65 D HN 0.224 nan 8.370 nan 0.000 0.456 66 M N -0.442 119.170 119.600 0.019 0.000 2.236 66 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 66 M C 1.737 177.936 176.300 -0.168 0.000 1.070 66 M CA 0.989 56.285 55.300 -0.006 0.000 1.137 66 M CB 0.224 32.878 32.600 0.091 0.000 1.378 66 M HN -0.058 nan 8.290 nan 0.000 0.426 67 L N -1.476 119.663 121.223 -0.140 0.000 2.781 67 L HA 0.353 4.692 4.340 -0.000 0.000 0.245 67 L C 1.092 177.939 176.870 -0.039 0.000 1.118 67 L CA 0.040 54.769 54.840 -0.185 0.000 0.918 67 L CB 0.398 42.349 42.059 -0.181 0.000 1.246 67 L HN 0.519 nan 8.230 nan 0.000 0.526 68 G N 1.315 110.117 108.800 0.004 0.000 2.176 68 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 68 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 68 G C 0.225 175.152 174.900 0.045 0.000 1.024 68 G CA 0.144 45.273 45.100 0.049 0.000 0.755 68 G HN 0.096 nan 8.290 nan 0.000 0.507 69 V N 0.681 120.611 119.914 0.027 0.000 2.585 69 V HA 0.482 4.602 4.120 -0.000 0.000 0.296 69 V C 1.586 177.697 176.094 0.027 0.000 1.035 69 V CA 0.448 62.763 62.300 0.026 0.000 1.084 69 V CB 1.152 32.987 31.823 0.021 0.000 0.953 69 V HN 0.776 nan 8.190 nan 0.000 0.483 70 G N 3.105 111.921 108.800 0.027 0.000 2.406 70 G HA2 0.258 4.217 3.960 -0.000 0.000 0.251 70 G HA3 0.258 4.217 3.960 -0.000 0.000 0.251 70 G C 0.976 175.894 174.900 0.030 0.000 1.271 70 G CA 0.022 45.139 45.100 0.028 0.000 0.859 70 G HN 0.794 nan 8.290 nan 0.000 0.540 71 T N 0.863 115.430 114.554 0.022 0.000 2.803 71 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 71 T C 2.188 176.896 174.700 0.014 0.000 1.052 71 T CA 1.605 63.715 62.100 0.016 0.000 1.136 71 T CB 0.002 68.876 68.868 0.010 0.000 0.864 71 T HN 0.782 nan 8.240 nan 0.000 0.467 72 E N 1.129 121.340 120.200 0.018 0.000 2.107 72 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 72 E C 1.869 178.497 176.600 0.047 0.000 0.982 72 E CA 1.309 57.718 56.400 0.014 0.000 0.809 72 E CB -0.579 29.131 29.700 0.017 0.000 0.756 72 E HN 0.365 nan 8.360 nan 0.000 0.459 73 T N 1.717 116.332 114.554 0.101 0.000 2.857 73 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 73 T C 2.023 176.828 174.700 0.174 0.000 1.048 73 T CA 1.026 63.259 62.100 0.221 0.000 1.139 73 T CB -0.086 68.866 68.868 0.140 0.000 0.874 73 T HN 0.111 nan 8.240 nan 0.000 0.455 74 L N 1.094 122.364 121.223 0.078 0.000 2.072 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 74 L C 3.007 179.889 176.870 0.019 0.000 1.079 74 L CA 1.457 56.328 54.840 0.051 0.000 0.752 74 L CB -0.763 41.315 42.059 0.031 0.000 0.906 74 L HN 0.417 nan 8.230 nan 0.000 0.436 75 T N -5.188 109.360 114.554 -0.010 0.000 2.985 75 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 75 T C 1.722 176.362 174.700 -0.099 0.000 1.076 75 T CA 1.293 63.368 62.100 -0.042 0.000 1.135 75 T CB -0.350 68.493 68.868 -0.041 0.000 0.890 75 T HN 0.158 nan 8.240 nan 0.000 0.480 76 T N 1.153 115.605 114.554 -0.169 0.000 2.814 76 T HA 0.207 4.556 4.350 -0.000 0.000 0.254 76 T C 1.169 175.579 174.700 -0.484 0.000 1.037 76 T CA 0.830 62.684 62.100 -0.410 0.000 1.143 76 T CB -0.323 68.133 68.868 -0.687 0.000 0.866 76 T HN 0.407 nan 8.240 nan 0.000 0.431 77 F N 1.046 120.972 119.950 -0.039 0.000 2.656 77 F HA 0.475 5.002 4.527 -0.000 0.000 0.291 77 F C 1.623 177.396 175.800 -0.044 0.000 1.122 77 F CA 0.142 58.111 58.000 -0.051 0.000 1.427 77 F CB -0.165 38.789 39.000 -0.077 0.000 1.125 77 F HN 0.370 nan 8.300 nan 0.000 0.583 78 G N 0.221 109.084 108.800 0.104 0.000 2.699 78 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 78 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 78 G C 0.654 175.590 174.900 0.060 0.000 1.301 78 G CA -0.553 44.583 45.100 0.061 0.000 0.816 78 G HN 0.416 nan 8.290 nan 0.000 0.595 79 A N -0.611 122.233 122.820 0.039 0.000 1.930 79 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 79 A C 1.604 179.214 177.584 0.044 0.000 1.175 79 A CA 2.279 54.335 52.037 0.032 0.000 0.627 79 A CB -0.093 18.914 19.000 0.012 0.000 0.815 79 A HN 1.743 nan 8.150 nan 0.000 0.443 80 V N 1.968 121.919 119.914 0.062 0.000 2.284 80 V HA 0.473 4.592 4.120 -0.000 0.000 0.260 80 V C -0.038 176.109 176.094 0.089 0.000 1.084 80 V CA 0.476 62.848 62.300 0.120 0.000 0.894 80 V CB -0.482 31.425 31.823 0.141 0.000 1.119 80 V HN 0.634 nan 8.190 nan 0.000 0.484 81 S N 3.765 119.410 115.700 -0.090 0.000 2.567 81 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 81 S C 0.508 174.647 174.600 -0.768 0.000 1.152 81 S CA -0.808 57.110 58.200 -0.469 0.000 0.835 81 S CB 1.884 64.997 63.200 -0.146 0.000 1.115 81 S HN 0.469 nan 8.310 nan 0.000 0.459 82 R N 0.513 120.411 120.500 -1.002 0.000 2.091 82 R HA -0.177 4.162 4.340 -0.000 0.000 0.238 82 R C 1.686 177.697 176.300 -0.482 0.000 1.136 82 R CA 2.350 58.025 56.100 -0.708 0.000 0.959 82 R CB -0.605 29.262 30.300 -0.722 0.000 0.856 82 R HN 0.775 nan 8.270 nan 0.000 0.437 83 Q N -0.379 119.125 119.800 -0.494 0.000 2.050 83 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 83 Q C 2.114 177.982 176.000 -0.219 0.000 0.980 83 Q CA 2.456 58.000 55.803 -0.431 0.000 0.840 83 Q CB -0.383 27.920 28.738 -0.725 0.000 0.898 83 Q HN 0.320 nan 8.270 nan 0.000 0.424 84 T N 0.509 114.976 114.554 -0.145 0.000 2.746 84 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 84 T C 1.837 176.521 174.700 -0.026 0.000 1.039 84 T CA 1.208 63.279 62.100 -0.048 0.000 1.142 84 T CB -0.451 68.413 68.868 -0.007 0.000 0.866 84 T HN 0.425 nan 8.240 nan 0.000 0.444 85 A N 1.368 124.171 122.820 -0.029 0.000 1.883 85 A HA -0.025 4.294 4.320 -0.000 0.000 0.217 85 A C 2.303 179.910 177.584 0.038 0.000 1.186 85 A CA 1.296 53.364 52.037 0.052 0.000 0.624 85 A CB -0.923 18.170 19.000 0.155 0.000 0.822 85 A HN 0.475 nan 8.150 nan 0.000 0.444 86 L N -0.870 120.335 121.223 -0.030 0.000 2.012 86 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 86 L C 2.951 179.828 176.870 0.013 0.000 1.073 86 L CA 1.824 56.649 54.840 -0.025 0.000 0.748 86 L CB -0.668 41.324 42.059 -0.111 0.000 0.891 86 L HN 0.503 nan 8.230 nan 0.000 0.431 87 Q N -0.702 119.091 119.800 -0.011 0.000 2.119 87 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 87 Q C 2.331 178.372 176.000 0.069 0.000 0.972 87 Q CA 1.395 57.215 55.803 0.028 0.000 0.847 87 Q CB -0.132 28.605 28.738 -0.001 0.000 0.903 87 Q HN 0.531 nan 8.270 nan 0.000 0.433 88 M N 0.097 119.722 119.600 0.041 0.000 2.080 88 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 88 M C 2.369 178.694 176.300 0.042 0.000 1.068 88 M CA 1.663 56.980 55.300 0.029 0.000 1.109 88 M CB -0.366 32.261 32.600 0.044 0.000 1.342 88 M HN 0.246 nan 8.290 nan 0.000 0.405 89 A N -0.799 122.070 122.820 0.083 0.000 1.898 89 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 89 A C 2.048 179.699 177.584 0.111 0.000 1.181 89 A CA 1.711 53.810 52.037 0.103 0.000 0.620 89 A CB -1.203 17.868 19.000 0.119 0.000 0.819 89 A HN 0.590 nan 8.150 nan 0.000 0.442 90 H N -0.230 118.862 119.070 0.037 0.000 2.321 90 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 90 H C 2.309 177.684 175.328 0.078 0.000 1.087 90 H CA 1.905 57.982 56.048 0.049 0.000 1.319 90 H CB -0.459 29.314 29.762 0.018 0.000 1.379 90 H HN 0.407 nan 8.280 nan 0.000 0.501 91 G N 0.198 109.031 108.800 0.056 0.000 2.440 91 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 91 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 91 G C 1.919 176.700 174.900 -0.197 0.000 1.154 91 G CA 1.211 46.293 45.100 -0.029 0.000 0.767 91 G HN 0.570 nan 8.290 nan 0.000 0.552 92 A N -0.103 122.601 122.820 -0.194 0.000 2.015 92 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 92 A C 2.297 179.892 177.584 0.019 0.000 1.163 92 A CA 1.518 53.444 52.037 -0.186 0.000 0.646 92 A CB -0.259 18.754 19.000 0.022 0.000 0.806 92 A HN 0.408 nan 8.150 nan 0.000 0.448 93 L N -1.454 119.771 121.223 0.003 0.000 2.049 93 L HA -0.049 4.290 4.340 -0.000 0.000 0.203 93 L C 2.359 179.232 176.870 0.004 0.000 1.074 93 L CA 2.324 57.181 54.840 0.028 0.000 0.749 93 L CB -0.928 41.148 42.059 0.028 0.000 0.907 93 L HN 0.549 nan 8.230 nan 0.000 0.439 94 Y N 0.746 120.934 120.300 -0.185 0.000 2.242 94 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 94 Y C 1.874 177.727 175.900 -0.078 0.000 1.137 94 Y CA 1.397 59.393 58.100 -0.174 0.000 1.181 94 Y CB -0.387 37.887 38.460 -0.311 0.000 0.989 94 Y HN 0.124 nan 8.280 nan 0.000 0.527 95 R N 1.323 121.523 120.500 -0.499 0.000 2.547 95 R HA 0.188 4.528 4.340 -0.000 0.000 0.258 95 R C -0.111 176.161 176.300 -0.048 0.000 1.115 95 R CA 0.467 56.295 56.100 -0.453 0.000 1.152 95 R CB -0.296 29.756 30.300 -0.413 0.000 1.221 95 R HN 0.419 nan 8.270 nan 0.000 0.539 96 S N -1.444 114.238 115.700 -0.030 0.000 2.705 96 S HA 0.360 4.830 4.470 -0.000 0.000 0.280 96 S C 0.128 174.729 174.600 0.001 0.000 1.174 96 S CA -1.132 57.094 58.200 0.044 0.000 0.823 96 S CB 1.614 64.893 63.200 0.131 0.000 1.162 96 S HN 0.185 nan 8.310 nan 0.000 0.487 97 R N 0.257 120.758 120.500 0.002 0.000 2.466 97 R HA 0.452 4.792 4.340 -0.000 0.000 0.279 97 R C 0.631 176.917 176.300 -0.022 0.000 0.976 97 R CA 0.096 56.188 56.100 -0.014 0.000 1.081 97 R CB 0.172 30.462 30.300 -0.017 0.000 1.215 97 R HN 0.683 nan 8.270 nan 0.000 0.546 98 A N 1.052 123.868 122.820 -0.006 0.000 2.332 98 A HA 0.160 4.479 4.320 -0.000 0.000 0.258 98 A C 0.294 177.818 177.584 -0.100 0.000 1.087 98 A CA -0.470 51.554 52.037 -0.022 0.000 0.802 98 A CB 0.383 19.411 19.000 0.047 0.000 1.042 98 A HN 0.237 nan 8.150 nan 0.000 0.489 99 N N -0.639 117.916 118.700 -0.241 0.000 2.300 99 N HA 0.131 4.871 4.740 -0.000 0.000 0.179 99 N C -0.722 174.476 175.510 -0.520 0.000 1.016 99 N CA 1.049 53.801 53.050 -0.497 0.000 0.876 99 N CB -0.016 37.939 38.487 -0.886 0.000 0.979 99 N HN 0.561 nan 8.380 nan 0.000 0.432 100 F N -0.297 119.681 119.950 0.045 0.000 2.576 100 F HA 0.755 5.282 4.527 -0.000 0.000 0.313 100 F C -0.359 175.504 175.800 0.104 0.000 1.078 100 F CA -1.966 56.080 58.000 0.077 0.000 0.921 100 F CB 1.498 40.569 39.000 0.119 0.000 1.232 100 F HN -0.236 nan 8.300 nan 0.000 0.459 101 A N 1.374 124.374 122.820 0.299 0.000 2.401 101 A HA 0.828 5.147 4.320 -0.000 0.000 0.310 101 A C -1.722 175.978 177.584 0.194 0.000 1.075 101 A CA -0.919 51.250 52.037 0.219 0.000 0.746 101 A CB 1.903 21.003 19.000 0.166 0.000 1.277 101 A HN 0.727 nan 8.150 nan 0.000 0.425 102 V N 1.176 121.191 119.914 0.169 0.000 2.604 102 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 102 V C -0.146 176.029 176.094 0.134 0.000 1.043 102 V CA 0.115 62.497 62.300 0.137 0.000 0.888 102 V CB 1.515 33.404 31.823 0.110 0.000 0.995 102 V HN 1.744 nan 8.190 nan 0.000 0.429 103 A N 5.827 128.724 122.820 0.129 0.000 2.371 103 A HA 0.905 5.225 4.320 -0.000 0.000 0.311 103 A C -0.875 176.788 177.584 0.133 0.000 1.068 103 A CA -0.207 51.906 52.037 0.127 0.000 0.744 103 A CB 1.932 21.000 19.000 0.114 0.000 1.239 103 A HN 1.925 nan 8.150 nan 0.000 0.435 104 V N -0.620 119.373 119.914 0.132 0.000 2.709 104 V HA 0.938 5.057 4.120 -0.000 0.000 0.308 104 V C -0.566 175.611 176.094 0.138 0.000 1.062 104 V CA -0.158 62.226 62.300 0.140 0.000 0.901 104 V CB 1.439 33.340 31.823 0.130 0.000 1.003 104 V HN 1.230 nan 8.190 nan 0.000 0.425 105 T N 2.744 117.390 114.554 0.153 0.000 3.011 105 T HA 0.869 5.219 4.350 -0.000 0.000 0.303 105 T C -0.154 174.636 174.700 0.150 0.000 0.997 105 T CA 0.546 62.726 62.100 0.133 0.000 1.007 105 T CB 0.752 69.688 68.868 0.113 0.000 1.017 105 T HN 1.884 nan 8.240 nan 0.000 0.443 106 G N 2.991 111.858 108.800 0.113 0.000 2.619 106 G HA2 0.621 4.581 3.960 -0.000 0.000 0.305 106 G HA3 0.621 4.581 3.960 -0.000 0.000 0.305 106 G C -1.672 173.274 174.900 0.077 0.000 1.330 106 G CA -0.735 44.431 45.100 0.110 0.000 0.789 106 G HN 0.792 nan 8.290 nan 0.000 0.487 107 I N 1.630 122.247 120.570 0.078 0.000 2.405 107 I HA 0.400 4.570 4.170 -0.000 0.000 0.280 107 I C 1.143 177.303 176.117 0.073 0.000 1.027 107 I CA -0.679 60.657 61.300 0.059 0.000 1.161 107 I CB 1.764 39.795 38.000 0.051 0.000 1.300 107 I HN 0.605 nan 8.210 nan 0.000 0.463 108 A N 4.589 127.452 122.820 0.071 0.000 2.123 108 A HA 0.464 4.783 4.320 -0.000 0.000 0.214 108 A C 1.363 178.983 177.584 0.060 0.000 1.152 108 A CA 0.708 52.790 52.037 0.074 0.000 0.728 108 A CB -0.449 18.602 19.000 0.086 0.000 0.814 108 A HN 0.975 nan 8.150 nan 0.000 0.464 109 G N -0.505 108.326 108.800 0.053 0.000 2.804 109 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.230 109 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.230 109 G C -0.986 173.941 174.900 0.045 0.000 1.386 109 G CA -0.067 45.059 45.100 0.044 0.000 0.875 109 G HN 0.263 nan 8.290 nan 0.000 0.557 110 P HA 0.119 nan 4.420 nan 0.000 0.221 110 P C 1.221 178.538 177.300 0.028 0.000 1.150 110 P CA 1.895 65.013 63.100 0.030 0.000 0.800 110 P CB -0.048 31.667 31.700 0.025 0.000 0.787 111 G N -1.377 107.441 108.800 0.029 0.000 2.477 111 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 111 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 111 G C 0.664 175.577 174.900 0.022 0.000 1.175 111 G CA -0.012 45.102 45.100 0.024 0.000 0.907 111 G HN 0.281 nan 8.290 nan 0.000 0.509 112 G N -1.244 107.568 108.800 0.019 0.000 2.184 112 G HA2 0.110 4.070 3.960 -0.000 0.000 0.206 112 G HA3 0.110 4.070 3.960 -0.000 0.000 0.206 112 G C 0.705 175.617 174.900 0.020 0.000 0.995 112 G CA 0.396 45.505 45.100 0.016 0.000 0.651 112 G HN 1.521 nan 8.290 nan 0.000 0.511 113 G N 0.192 109.005 108.800 0.022 0.000 2.444 113 G HA2 0.709 4.668 3.960 -0.000 0.000 0.268 113 G HA3 0.709 4.668 3.960 -0.000 0.000 0.268 113 G C 0.265 175.178 174.900 0.021 0.000 1.203 113 G CA 1.044 46.158 45.100 0.024 0.000 0.835 113 G HN 1.654 nan 8.290 nan 0.000 0.543 114 S N -0.207 115.506 115.700 0.023 0.000 2.685 114 S HA 0.677 5.147 4.470 -0.000 0.000 0.282 114 S C 1.206 175.819 174.600 0.021 0.000 1.159 114 S CA 0.107 58.319 58.200 0.020 0.000 0.833 114 S CB 1.428 64.641 63.200 0.020 0.000 1.151 114 S HN 1.330 nan 8.310 nan 0.000 0.485 115 A N 0.828 123.659 122.820 0.018 0.000 1.908 115 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 115 A C 1.801 179.397 177.584 0.021 0.000 1.181 115 A CA 2.133 54.180 52.037 0.017 0.000 0.627 115 A CB -1.267 17.741 19.000 0.015 0.000 0.818 115 A HN 0.894 nan 8.150 nan 0.000 0.445 116 E N -0.367 119.848 120.200 0.026 0.000 2.112 116 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 116 E C 0.373 177.000 176.600 0.045 0.000 0.979 116 E CA 0.997 57.417 56.400 0.034 0.000 0.814 116 E CB 0.063 29.785 29.700 0.036 0.000 0.762 116 E HN 0.504 nan 8.360 nan 0.000 0.460 117 K N 1.196 121.622 120.400 0.042 0.000 2.679 117 K HA 0.248 4.568 4.320 -0.000 0.000 0.188 117 K C -2.661 173.962 176.600 0.038 0.000 1.055 117 K CA -1.667 54.651 56.287 0.051 0.000 1.006 117 K CB 1.752 34.290 32.500 0.064 0.000 1.317 117 K HN 0.015 nan 8.250 nan 0.000 0.584 118 P HA 0.066 nan 4.420 nan 0.000 0.276 118 P C 0.281 177.601 177.300 0.033 0.000 1.244 118 P CA -0.491 62.625 63.100 0.026 0.000 0.801 118 P CB 0.827 32.539 31.700 0.019 0.000 1.006 119 V N 1.226 121.161 119.914 0.035 0.000 2.752 119 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 119 V C 1.872 178.001 176.094 0.058 0.000 1.099 119 V CA 2.148 64.476 62.300 0.046 0.000 1.240 119 V CB -0.804 31.044 31.823 0.042 0.000 0.887 119 V HN 1.105 nan 8.190 nan 0.000 0.499 120 G N 3.441 112.293 108.800 0.086 0.000 2.194 120 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 120 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 120 G C -0.153 174.802 174.900 0.091 0.000 0.987 120 G CA 0.091 45.274 45.100 0.139 0.000 0.635 120 G HN 0.948 nan 8.290 nan 0.000 0.520 121 L N 1.849 123.088 121.223 0.027 0.000 2.360 121 L HA 0.691 5.030 4.340 -0.000 0.000 0.276 121 L C -0.050 176.803 176.870 -0.028 0.000 1.121 121 L CA -0.449 54.360 54.840 -0.051 0.000 0.845 121 L CB 1.434 43.477 42.059 -0.025 0.000 1.143 121 L HN 0.207 nan 8.230 nan 0.000 0.452 122 V N 5.091 124.928 119.914 -0.129 0.000 2.686 122 V HA 0.406 4.525 4.120 -0.000 0.000 0.306 122 V C -0.711 175.281 176.094 -0.171 0.000 1.065 122 V CA -0.730 61.556 62.300 -0.025 0.000 0.894 122 V CB 1.725 33.637 31.823 0.149 0.000 1.004 122 V HN 0.682 nan 8.190 nan 0.000 0.424 123 H N 4.727 123.845 119.070 0.080 0.000 2.488 123 H HA 0.663 5.219 4.556 -0.000 0.000 0.322 123 H C -1.127 174.270 175.328 0.114 0.000 1.078 123 H CA -0.346 55.772 56.048 0.116 0.000 1.260 123 H CB 1.980 31.863 29.762 0.201 0.000 1.425 123 H HN 0.337 nan 8.280 nan 0.000 0.471 124 L N 2.171 123.490 121.223 0.160 0.000 2.362 124 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 124 L C -0.143 176.845 176.870 0.197 0.000 1.002 124 L CA -0.620 54.311 54.840 0.152 0.000 0.818 124 L CB 2.024 44.142 42.059 0.098 0.000 1.298 124 L HN 0.654 nan 8.230 nan 0.000 0.420 125 A N 0.648 123.582 122.820 0.190 0.000 2.455 125 A HA 0.868 5.188 4.320 -0.000 0.000 0.300 125 A C -0.643 177.025 177.584 0.139 0.000 1.040 125 A CA -0.461 51.686 52.037 0.184 0.000 0.697 125 A CB 1.653 20.761 19.000 0.180 0.000 1.265 125 A HN 0.653 nan 8.150 nan 0.000 0.407 126 T N -0.480 114.148 114.554 0.122 0.000 2.863 126 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 126 T C -0.626 174.144 174.700 0.117 0.000 1.009 126 T CA -0.729 61.438 62.100 0.113 0.000 0.989 126 T CB 1.702 70.617 68.868 0.078 0.000 1.004 126 T HN 0.760 nan 8.240 nan 0.000 0.455 127 K N 1.030 121.520 120.400 0.151 0.000 2.426 127 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 127 K C -1.216 175.528 176.600 0.240 0.000 0.941 127 K CA -0.908 55.476 56.287 0.162 0.000 0.808 127 K CB 2.114 34.705 32.500 0.151 0.000 1.265 127 K HN 0.930 nan 8.250 nan 0.000 0.432 128 A N 2.399 125.362 122.820 0.238 0.000 2.330 128 A HA 0.437 4.757 4.320 -0.000 0.000 0.329 128 A C 0.536 178.205 177.584 0.142 0.000 1.135 128 A CA -0.704 51.514 52.037 0.301 0.000 0.817 128 A CB 1.254 20.483 19.000 0.381 0.000 1.269 128 A HN 0.862 nan 8.150 nan 0.000 0.469 129 R N 1.071 121.607 120.500 0.061 0.000 2.159 129 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 129 R C 1.047 177.370 176.300 0.037 0.000 1.131 129 R CA 1.735 57.849 56.100 0.024 0.000 0.982 129 R CB -0.473 29.807 30.300 -0.035 0.000 0.868 129 R HN 0.891 nan 8.270 nan 0.000 0.453 130 N N -0.177 118.552 118.700 0.049 0.000 2.521 130 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 130 N C 1.097 176.637 175.510 0.049 0.000 1.146 130 N CA 1.125 54.201 53.050 0.043 0.000 0.893 130 N CB 0.074 38.588 38.487 0.045 0.000 0.975 130 N HN 0.300 nan 8.380 nan 0.000 0.451 131 G N -0.421 108.419 108.800 0.066 0.000 2.241 131 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 131 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 131 G C -0.025 174.912 174.900 0.062 0.000 0.998 131 G CA 0.031 45.169 45.100 0.063 0.000 0.621 131 G HN 0.660 nan 8.290 nan 0.000 0.519 132 N N 0.690 119.431 118.700 0.068 0.000 2.411 132 N HA 0.366 5.106 4.740 -0.000 0.000 0.261 132 N C -0.029 175.522 175.510 0.068 0.000 1.248 132 N CA 0.676 53.761 53.050 0.059 0.000 0.885 132 N CB 0.827 39.350 38.487 0.061 0.000 1.062 132 N HN 0.381 nan 8.380 nan 0.000 0.471 133 V N 4.738 124.680 119.914 0.047 0.000 2.604 133 V HA 0.476 4.596 4.120 -0.000 0.000 0.305 133 V C -0.009 176.107 176.094 0.036 0.000 1.043 133 V CA -0.814 61.517 62.300 0.051 0.000 0.888 133 V CB 1.676 33.524 31.823 0.041 0.000 0.995 133 V HN 0.461 nan 8.190 nan 0.000 0.429 134 L N 4.481 125.733 121.223 0.048 0.000 2.346 134 L HA 0.654 4.994 4.340 -0.000 0.000 0.276 134 L C -0.624 176.289 176.870 0.072 0.000 1.006 134 L CA -0.545 54.312 54.840 0.027 0.000 0.817 134 L CB 1.843 43.922 42.059 0.033 0.000 1.272 134 L HN 0.720 nan 8.230 nan 0.000 0.421 135 H N 3.195 122.196 119.070 -0.115 0.000 2.679 135 H HA 0.470 5.026 4.556 -0.000 0.000 0.360 135 H C -1.677 173.509 175.328 -0.238 0.000 1.105 135 H CA -0.536 55.465 56.048 -0.079 0.000 1.196 135 H CB 1.921 31.661 29.762 -0.037 0.000 1.636 135 H HN 0.603 nan 8.280 nan 0.000 0.531 136 H N 2.784 121.460 119.070 -0.656 0.000 2.679 136 H HA 0.122 4.677 4.556 -0.000 0.000 0.360 136 H C -0.725 174.167 175.328 -0.726 0.000 1.105 136 H CA -0.619 55.093 56.048 -0.559 0.000 1.196 136 H CB 2.393 32.000 29.762 -0.258 0.000 1.636 136 H HN 0.675 nan 8.280 nan 0.000 0.531 137 E N 4.082 124.036 120.200 -0.411 0.000 2.146 137 E HA 0.246 4.595 4.350 -0.000 0.000 0.282 137 E C -0.595 175.824 176.600 -0.301 0.000 0.989 137 E CA -0.733 55.450 56.400 -0.361 0.000 0.799 137 E CB 0.608 30.190 29.700 -0.198 0.000 1.088 137 E HN 0.345 nan 8.360 nan 0.000 0.397 138 M N 3.427 122.789 119.600 -0.397 0.000 2.508 138 M HA 0.425 4.904 4.480 -0.000 0.000 0.327 138 M C -0.416 175.559 176.300 -0.542 0.000 1.160 138 M CA -0.552 54.417 55.300 -0.551 0.000 0.980 138 M CB 1.528 33.577 32.600 -0.919 0.000 1.693 138 M HN 0.447 nan 8.290 nan 0.000 0.452 139 R N 1.498 121.701 120.500 -0.494 0.000 2.487 139 R HA 0.291 4.631 4.340 -0.000 0.000 0.288 139 R C -0.474 175.688 176.300 -0.230 0.000 1.394 139 R CA -0.197 55.731 56.100 -0.288 0.000 1.155 139 R CB 0.659 30.866 30.300 -0.154 0.000 1.156 139 R HN 0.574 nan 8.270 nan 0.000 0.553 140 Y N 0.892 121.176 120.300 -0.027 0.000 2.561 140 Y HA 0.161 4.710 4.550 -0.000 0.000 0.291 140 Y C 1.635 177.529 175.900 -0.011 0.000 1.141 140 Y CA 0.786 58.874 58.100 -0.019 0.000 1.303 140 Y CB 0.316 38.767 38.460 -0.014 0.000 1.015 140 Y HN 0.798 nan 8.280 nan 0.000 0.547 141 G N 0.292 109.159 108.800 0.113 0.000 2.710 141 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.668 141 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.668 141 G C -1.037 173.907 174.900 0.074 0.000 1.320 141 G CA -0.457 44.686 45.100 0.071 0.000 0.860 141 G HN 0.159 nan 8.290 nan 0.000 0.538 142 D N 0.458 120.888 120.400 0.049 0.000 2.713 142 D HA 0.342 4.981 4.640 -0.000 0.000 0.229 142 D C 1.822 178.143 176.300 0.036 0.000 1.136 142 D CA 0.143 54.168 54.000 0.042 0.000 1.010 142 D CB -0.766 40.052 40.800 0.031 0.000 1.084 142 D HN 0.735 nan 8.370 nan 0.000 0.495 143 I N -1.416 119.179 120.570 0.041 0.000 4.018 143 I HA 0.515 4.684 4.170 -0.000 0.000 0.337 143 I C 0.768 176.893 176.117 0.014 0.000 1.327 143 I CA -0.355 60.961 61.300 0.027 0.000 1.100 143 I CB 0.243 38.261 38.000 0.030 0.000 1.025 143 I HN 0.198 nan 8.210 nan 0.000 0.396 144 G N 1.768 110.579 108.800 0.017 0.000 2.592 144 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.685 144 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.685 144 G C -0.005 174.901 174.900 0.010 0.000 1.278 144 G CA -0.167 44.940 45.100 0.011 0.000 0.822 144 G HN 0.266 nan 8.290 nan 0.000 0.652 145 R N -0.153 120.356 120.500 0.015 0.000 2.070 145 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 145 R C 2.709 179.015 176.300 0.011 0.000 1.137 145 R CA 2.581 58.695 56.100 0.023 0.000 0.945 145 R CB -0.607 29.712 30.300 0.032 0.000 0.845 145 R HN 0.624 nan 8.270 nan 0.000 0.430 146 T N 0.896 115.449 114.554 -0.000 0.000 2.746 146 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 146 T C 1.466 176.149 174.700 -0.028 0.000 1.039 146 T CA 1.756 63.849 62.100 -0.012 0.000 1.142 146 T CB -0.208 68.646 68.868 -0.023 0.000 0.866 146 T HN 0.369 nan 8.240 nan 0.000 0.444 147 E N 0.937 121.116 120.200 -0.034 0.000 2.058 147 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 147 E C 2.062 178.588 176.600 -0.123 0.000 0.997 147 E CA 0.973 57.337 56.400 -0.061 0.000 0.801 147 E CB -0.451 29.225 29.700 -0.040 0.000 0.746 147 E HN 0.495 nan 8.360 nan 0.000 0.450 148 I N 0.327 120.838 120.570 -0.098 0.000 2.252 148 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 148 I C 2.307 178.318 176.117 -0.177 0.000 1.102 148 I CA 1.080 62.285 61.300 -0.158 0.000 1.385 148 I CB -0.162 37.839 38.000 0.001 0.000 1.064 148 I HN 0.006 nan 8.210 nan 0.000 0.414 149 R N 0.537 121.000 120.500 -0.062 0.000 2.083 149 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 149 R C 2.287 178.564 176.300 -0.038 0.000 1.137 149 R CA 1.370 57.461 56.100 -0.015 0.000 0.951 149 R CB -0.394 29.928 30.300 0.036 0.000 0.851 149 R HN 0.319 nan 8.270 nan 0.000 0.434 150 L N -0.180 121.013 121.223 -0.049 0.000 2.109 150 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 150 L C 2.641 179.437 176.870 -0.124 0.000 1.086 150 L CA 0.991 55.819 54.840 -0.020 0.000 0.760 150 L CB -0.552 41.514 42.059 0.011 0.000 0.910 150 L HN 0.261 nan 8.230 nan 0.000 0.437 151 A N -0.225 122.421 122.820 -0.290 0.000 1.908 151 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 151 A C 2.364 179.674 177.584 -0.456 0.000 1.181 151 A CA 2.406 54.134 52.037 -0.515 0.000 0.627 151 A CB -0.895 17.438 19.000 -1.111 0.000 0.818 151 A HN 0.382 nan 8.150 nan 0.000 0.445 152 T N -0.369 113.962 114.554 -0.371 0.000 2.746 152 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 152 T C 1.893 176.589 174.700 -0.007 0.000 1.039 152 T CA 1.493 63.567 62.100 -0.044 0.000 1.142 152 T CB -0.455 68.443 68.868 0.050 0.000 0.866 152 T HN 0.164 nan 8.240 nan 0.000 0.444 153 V N 1.657 121.550 119.914 -0.035 0.000 2.287 153 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 153 V C 2.630 178.685 176.094 -0.064 0.000 1.053 153 V CA 2.014 64.287 62.300 -0.045 0.000 1.027 153 V CB -0.647 31.141 31.823 -0.058 0.000 0.646 153 V HN 0.389 nan 8.190 nan 0.000 0.447 154 R N -0.078 120.383 120.500 -0.065 0.000 2.097 154 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 154 R C 2.358 178.635 176.300 -0.038 0.000 1.135 154 R CA 2.464 58.529 56.100 -0.058 0.000 0.934 154 R CB -0.685 29.584 30.300 -0.052 0.000 0.846 154 R HN 0.557 nan 8.270 nan 0.000 0.431 155 T N 0.711 115.263 114.554 -0.002 0.000 2.746 155 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 155 T C 1.852 176.545 174.700 -0.011 0.000 1.039 155 T CA 1.305 63.407 62.100 0.002 0.000 1.142 155 T CB -0.371 68.546 68.868 0.081 0.000 0.866 155 T HN 0.499 nan 8.240 nan 0.000 0.444 156 A N 1.475 124.300 122.820 0.009 0.000 1.883 156 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 156 A C 2.320 179.894 177.584 -0.017 0.000 1.186 156 A CA 1.357 53.402 52.037 0.013 0.000 0.624 156 A CB -0.884 18.127 19.000 0.020 0.000 0.822 156 A HN 0.491 nan 8.150 nan 0.000 0.444 157 L N -1.035 120.158 121.223 -0.050 0.000 2.056 157 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 157 L C 2.579 179.406 176.870 -0.071 0.000 1.078 157 L CA 1.553 56.345 54.840 -0.080 0.000 0.749 157 L CB -0.763 41.228 42.059 -0.113 0.000 0.901 157 L HN 0.471 nan 8.230 nan 0.000 0.433 158 E N 0.133 120.297 120.200 -0.060 0.000 2.097 158 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 158 E C 2.272 178.847 176.600 -0.042 0.000 1.000 158 E CA 1.579 57.945 56.400 -0.056 0.000 0.804 158 E CB -0.178 29.481 29.700 -0.068 0.000 0.740 158 E HN 0.472 nan 8.360 nan 0.000 0.454 159 M N 0.273 119.856 119.600 -0.029 0.000 2.132 159 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 159 M C 2.315 178.606 176.300 -0.015 0.000 1.065 159 M CA 1.165 56.468 55.300 0.006 0.000 1.122 159 M CB -0.187 32.444 32.600 0.053 0.000 1.365 159 M HN 0.117 nan 8.290 nan 0.000 0.411 160 L N 0.158 121.370 121.223 -0.019 0.000 2.012 160 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 160 L C 2.373 179.235 176.870 -0.012 0.000 1.073 160 L CA 1.422 56.251 54.840 -0.019 0.000 0.748 160 L CB -0.600 41.460 42.059 0.001 0.000 0.891 160 L HN 0.302 nan 8.230 nan 0.000 0.431 161 I N -0.305 120.254 120.570 -0.018 0.000 2.163 161 I HA -0.318 3.851 4.170 -0.000 0.000 0.243 161 I C 2.782 178.896 176.117 -0.004 0.000 1.085 161 I CA 1.343 62.653 61.300 0.016 0.000 1.347 161 I CB -0.492 37.499 38.000 -0.016 0.000 1.044 161 I HN 0.216 nan 8.210 nan 0.000 0.408 162 A N 0.481 123.286 122.820 -0.026 0.000 1.902 162 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 162 A C 2.265 179.810 177.584 -0.066 0.000 1.181 162 A CA 1.543 53.566 52.037 -0.024 0.000 0.623 162 A CB -0.821 18.183 19.000 0.006 0.000 0.818 162 A HN 0.390 nan 8.150 nan 0.000 0.443 163 L N 0.438 121.582 121.223 -0.131 0.000 2.046 163 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 163 L C 2.055 178.692 176.870 -0.389 0.000 1.077 163 L CA 2.491 57.186 54.840 -0.242 0.000 0.747 163 L CB -0.673 41.192 42.059 -0.324 0.000 0.896 163 L HN 0.502 nan 8.230 nan 0.000 0.432 164 N N -0.751 117.671 118.700 -0.462 0.000 2.120 164 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 164 N C 1.858 177.323 175.510 -0.075 0.000 1.024 164 N CA 1.651 54.503 53.050 -0.329 0.000 0.852 164 N CB -0.125 38.285 38.487 -0.128 0.000 1.003 164 N HN 0.501 nan 8.380 nan 0.000 0.424 165 Q N -0.478 119.300 119.800 -0.036 0.000 2.112 165 Q HA -0.078 4.261 4.340 -0.000 0.000 0.206 165 Q C 1.557 177.555 176.000 -0.003 0.000 0.987 165 Q CA 1.633 57.435 55.803 -0.001 0.000 0.858 165 Q CB -0.291 28.448 28.738 0.003 0.000 0.905 165 Q HN 0.506 nan 8.270 nan 0.000 0.420 166 A N 0.531 123.340 122.820 -0.018 0.000 2.255 166 A HA 0.186 4.506 4.320 -0.000 0.000 0.206 166 A C 0.796 178.390 177.584 0.017 0.000 1.193 166 A CA 0.812 52.848 52.037 -0.003 0.000 0.794 166 A CB -0.363 18.632 19.000 -0.008 0.000 0.794 166 A HN 0.326 nan 8.150 nan 0.000 0.481 167 G N 0.000 108.818 108.800 0.029 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 167 G CA 0.000 45.139 45.100 0.065 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925