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 2tct_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE TAALXXXXXX XXXNLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.056 0.000 1.274 2 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 R N 0.543 121.010 120.500 -0.055 0.000 2.357 3 R HA 0.719 5.059 4.340 -0.001 0.000 0.296 3 R C -0.810 175.430 176.300 -0.100 0.000 1.052 3 R CA -0.272 55.791 56.100 -0.061 0.000 0.988 3 R CB 0.434 30.711 30.300 -0.038 0.000 1.025 3 R HN 0.581 nan 8.270 nan 0.000 0.469 4 L N 4.677 125.813 121.223 -0.146 0.000 3.186 4 L HA 0.310 4.649 4.340 -0.001 0.000 0.292 4 L C -0.472 176.286 176.870 -0.186 0.000 1.303 4 L CA -0.695 53.974 54.840 -0.286 0.000 0.940 4 L CB -0.177 41.517 42.059 -0.609 0.000 1.358 4 L HN 0.699 nan 8.230 nan 0.000 0.581 5 N N -0.403 118.271 118.700 -0.043 0.000 2.379 5 N HA 0.106 4.845 4.740 -0.001 0.000 0.260 5 N C 1.012 176.542 175.510 0.033 0.000 1.254 5 N CA -0.621 52.456 53.050 0.044 0.000 0.958 5 N CB 0.671 39.182 38.487 0.039 0.000 1.208 5 N HN 0.057 nan 8.380 nan 0.000 0.532 6 R N -0.273 120.263 120.500 0.060 0.000 2.083 6 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 6 R C 1.589 177.895 176.300 0.010 0.000 1.137 6 R CA 1.679 57.802 56.100 0.039 0.000 0.951 6 R CB -0.232 30.088 30.300 0.035 0.000 0.851 6 R HN 0.821 nan 8.270 nan 0.000 0.434 7 E N 0.047 120.251 120.200 0.006 0.000 2.077 7 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 7 E C 1.826 178.422 176.600 -0.007 0.000 0.989 7 E CA 1.725 58.124 56.400 -0.002 0.000 0.800 7 E CB 0.008 29.708 29.700 0.000 0.000 0.746 7 E HN 0.543 nan 8.360 nan 0.000 0.452 8 S N -0.410 115.283 115.700 -0.011 0.000 2.406 8 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 8 S C 2.112 176.697 174.600 -0.025 0.000 1.020 8 S CA 0.868 59.057 58.200 -0.018 0.000 0.965 8 S CB -0.266 62.918 63.200 -0.027 0.000 0.798 8 S HN 0.108 nan 8.310 nan 0.000 0.488 9 V N 2.411 122.307 119.914 -0.031 0.000 2.295 9 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 9 V C 2.566 178.647 176.094 -0.022 0.000 1.049 9 V CA 1.520 63.803 62.300 -0.029 0.000 1.024 9 V CB -0.687 31.125 31.823 -0.018 0.000 0.648 9 V HN 0.435 nan 8.190 nan 0.000 0.447 10 I N -0.027 120.530 120.570 -0.022 0.000 2.163 10 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 10 I C 2.395 178.490 176.117 -0.038 0.000 1.085 10 I CA 1.719 62.998 61.300 -0.035 0.000 1.347 10 I CB -1.384 36.596 38.000 -0.035 0.000 1.044 10 I HN 0.413 nan 8.210 nan 0.000 0.408 11 D N 0.817 121.206 120.400 -0.019 0.000 2.116 11 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 11 D C 2.138 178.438 176.300 -0.000 0.000 0.998 11 D CA 1.881 55.880 54.000 -0.001 0.000 0.836 11 D CB 0.238 41.045 40.800 0.011 0.000 0.951 11 D HN 0.344 nan 8.370 nan 0.000 0.449 12 A N 0.959 123.775 122.820 -0.006 0.000 1.969 12 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 12 A C 2.285 179.865 177.584 -0.006 0.000 1.169 12 A CA 1.822 53.858 52.037 -0.003 0.000 0.635 12 A CB -0.384 18.611 19.000 -0.009 0.000 0.810 12 A HN 0.259 nan 8.150 nan 0.000 0.445 13 A N -0.727 122.080 122.820 -0.021 0.000 1.929 13 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 13 A C 1.961 179.514 177.584 -0.053 0.000 1.176 13 A CA 1.450 53.469 52.037 -0.031 0.000 0.628 13 A CB -0.426 18.551 19.000 -0.039 0.000 0.816 13 A HN 0.370 nan 8.150 nan 0.000 0.444 14 L N -0.022 121.149 121.223 -0.087 0.000 2.056 14 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 14 L C 2.313 179.196 176.870 0.022 0.000 1.078 14 L CA 2.035 56.780 54.840 -0.158 0.000 0.749 14 L CB -1.088 40.804 42.059 -0.278 0.000 0.901 14 L HN 0.568 nan 8.230 nan 0.000 0.433 15 E N -0.718 119.513 120.200 0.051 0.000 2.051 15 E HA -0.267 4.083 4.350 -0.001 0.000 0.192 15 E C 2.217 178.849 176.600 0.054 0.000 0.991 15 E CA 1.276 57.721 56.400 0.075 0.000 0.799 15 E CB -0.125 29.604 29.700 0.049 0.000 0.748 15 E HN 0.286 nan 8.360 nan 0.000 0.449 16 L N 0.790 122.029 121.223 0.027 0.000 2.093 16 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 16 L C 2.245 179.130 176.870 0.025 0.000 1.085 16 L CA 1.117 55.969 54.840 0.020 0.000 0.755 16 L CB -0.368 41.696 42.059 0.009 0.000 0.904 16 L HN 0.215 nan 8.230 nan 0.000 0.435 17 L N -0.206 121.032 121.223 0.024 0.000 2.046 17 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 17 L C 2.188 179.097 176.870 0.065 0.000 1.077 17 L CA 1.699 56.558 54.840 0.032 0.000 0.747 17 L CB -0.977 41.087 42.059 0.007 0.000 0.896 17 L HN 0.324 nan 8.230 nan 0.000 0.432 18 N N 0.093 118.857 118.700 0.108 0.000 2.149 18 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 18 N C 1.739 177.274 175.510 0.042 0.000 1.019 18 N CA 1.686 54.791 53.050 0.090 0.000 0.857 18 N CB -0.089 38.461 38.487 0.105 0.000 0.997 18 N HN 0.582 nan 8.380 nan 0.000 0.426 19 E N -0.951 119.270 120.200 0.035 0.000 2.072 19 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 19 E C 1.688 178.296 176.600 0.013 0.000 0.982 19 E CA 1.566 57.977 56.400 0.019 0.000 0.803 19 E CB 0.005 29.715 29.700 0.017 0.000 0.755 19 E HN 0.506 nan 8.360 nan 0.000 0.453 20 T N -2.559 112.004 114.554 0.015 0.000 2.990 20 T HA 0.378 4.728 4.350 -0.001 0.000 0.250 20 T C 1.004 175.708 174.700 0.008 0.000 1.041 20 T CA 0.167 62.273 62.100 0.009 0.000 1.010 20 T CB 0.582 69.455 68.868 0.009 0.000 1.003 20 T HN 0.299 nan 8.240 nan 0.000 0.499 21 G N 1.287 110.095 108.800 0.013 0.000 2.828 21 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.463 21 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.463 21 G C 0.376 175.281 174.900 0.009 0.000 1.394 21 G CA -0.166 44.941 45.100 0.011 0.000 0.862 21 G HN 0.529 nan 8.290 nan 0.000 0.540 22 I N -0.316 120.258 120.570 0.007 0.000 2.761 22 I HA -0.000 4.169 4.170 -0.001 0.000 0.261 22 I C 1.662 177.781 176.117 0.003 0.000 1.198 22 I CA 1.570 62.872 61.300 0.004 0.000 1.482 22 I CB -0.116 37.887 38.000 0.004 0.000 1.100 22 I HN 0.543 nan 8.210 nan 0.000 0.445 23 D N 0.430 120.832 120.400 0.003 0.000 2.305 23 D HA 0.017 4.656 4.640 -0.001 0.000 0.206 23 D C 1.803 178.105 176.300 0.004 0.000 0.974 23 D CA 0.927 54.928 54.000 0.003 0.000 0.871 23 D CB 0.187 40.988 40.800 0.002 0.000 0.947 23 D HN 0.457 nan 8.370 nan 0.000 0.516 24 G N 0.612 109.414 108.800 0.004 0.000 3.189 24 G HA2 0.156 4.115 3.960 -0.001 0.000 0.225 24 G HA3 0.156 4.115 3.960 -0.001 0.000 0.225 24 G C 0.425 175.328 174.900 0.006 0.000 1.159 24 G CA -0.278 44.824 45.100 0.005 0.000 0.763 24 G HN 0.146 nan 8.290 nan 0.000 0.549 25 L N 2.768 123.994 121.223 0.005 0.000 2.260 25 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 25 L C -0.023 176.852 176.870 0.007 0.000 1.057 25 L CA -0.293 54.550 54.840 0.005 0.000 0.811 25 L CB 1.252 43.312 42.059 0.001 0.000 1.184 25 L HN 0.104 nan 8.230 nan 0.000 0.429 26 T N -1.302 113.258 114.554 0.011 0.000 2.896 26 T HA 0.276 4.625 4.350 -0.001 0.000 0.297 26 T C 1.021 175.733 174.700 0.021 0.000 1.108 26 T CA -0.059 62.050 62.100 0.016 0.000 1.004 26 T CB 1.522 70.400 68.868 0.017 0.000 1.159 26 T HN 0.590 nan 8.240 nan 0.000 0.499 27 T N -0.600 113.972 114.554 0.031 0.000 2.833 27 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 27 T C 1.837 176.562 174.700 0.042 0.000 1.054 27 T CA 1.061 63.187 62.100 0.042 0.000 1.135 27 T CB -0.352 68.553 68.868 0.062 0.000 0.869 27 T HN 0.701 nan 8.240 nan 0.000 0.466 28 R N 1.137 121.658 120.500 0.036 0.000 2.073 28 R HA -0.027 4.312 4.340 -0.001 0.000 0.234 28 R C 2.396 178.710 176.300 0.023 0.000 1.134 28 R CA 1.330 57.449 56.100 0.030 0.000 0.952 28 R CB -0.143 30.171 30.300 0.024 0.000 0.850 28 R HN 0.245 nan 8.270 nan 0.000 0.433 29 K N 0.484 120.895 120.400 0.019 0.000 2.097 29 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 29 K C 1.886 178.495 176.600 0.015 0.000 1.049 29 K CA 0.958 57.253 56.287 0.015 0.000 0.933 29 K CB -0.226 32.281 32.500 0.012 0.000 0.717 29 K HN 0.185 nan 8.250 nan 0.000 0.442 30 L N -0.226 121.007 121.223 0.017 0.000 2.056 30 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 30 L C 2.084 178.963 176.870 0.016 0.000 1.078 30 L CA 1.402 56.250 54.840 0.014 0.000 0.749 30 L CB -0.449 41.619 42.059 0.016 0.000 0.901 30 L HN 0.242 nan 8.230 nan 0.000 0.433 31 A N -0.316 122.520 122.820 0.026 0.000 1.883 31 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 31 A C 2.038 179.632 177.584 0.017 0.000 1.186 31 A CA 1.850 53.904 52.037 0.028 0.000 0.624 31 A CB -0.574 18.451 19.000 0.043 0.000 0.822 31 A HN 0.571 nan 8.150 nan 0.000 0.444 32 Q N -0.632 119.177 119.800 0.016 0.000 2.096 32 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 32 Q C 2.189 178.192 176.000 0.006 0.000 0.982 32 Q CA 1.981 57.790 55.803 0.010 0.000 0.850 32 Q CB -0.243 28.501 28.738 0.010 0.000 0.901 32 Q HN 0.747 nan 8.270 nan 0.000 0.422 33 K N 0.952 121.356 120.400 0.006 0.000 2.063 33 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 33 K C 1.685 178.284 176.600 -0.001 0.000 1.048 33 K CA 1.125 57.414 56.287 0.003 0.000 0.928 33 K CB -0.044 32.458 32.500 0.004 0.000 0.713 33 K HN 0.157 nan 8.250 nan 0.000 0.442 34 L N 0.005 121.226 121.223 -0.004 0.000 2.552 34 L HA 0.118 4.457 4.340 -0.001 0.000 0.227 34 L C 0.894 177.757 176.870 -0.012 0.000 1.146 34 L CA 0.430 55.262 54.840 -0.013 0.000 0.858 34 L CB -0.125 41.921 42.059 -0.021 0.000 0.969 34 L HN 0.586 nan 8.230 nan 0.000 0.451 35 G N 1.770 110.567 108.800 -0.004 0.000 2.272 35 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 35 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 35 G C 0.026 174.924 174.900 -0.004 0.000 1.067 35 G CA 0.674 45.772 45.100 -0.004 0.000 0.902 35 G HN 0.496 nan 8.290 nan 0.000 0.500 36 I N -4.911 115.661 120.570 0.003 0.000 3.174 36 I HA 0.823 4.992 4.170 -0.001 0.000 0.313 36 I C -0.191 175.939 176.117 0.022 0.000 1.155 36 I CA -1.677 59.628 61.300 0.008 0.000 0.977 36 I CB 1.640 39.644 38.000 0.007 0.000 1.248 36 I HN -0.133 nan 8.210 nan 0.000 0.453 37 E N 1.817 122.034 120.200 0.029 0.000 2.373 37 E HA 0.142 4.491 4.350 -0.001 0.000 0.263 37 E C 0.202 176.839 176.600 0.061 0.000 1.073 37 E CA -0.149 56.273 56.400 0.037 0.000 0.894 37 E CB 1.365 31.084 29.700 0.032 0.000 1.008 37 E HN 0.654 nan 8.360 nan 0.000 0.420 38 Q N 1.146 120.982 119.800 0.061 0.000 2.170 38 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 38 Q C -0.846 175.234 176.000 0.133 0.000 0.976 38 Q CA 1.451 57.308 55.803 0.089 0.000 0.858 38 Q CB -0.643 28.134 28.738 0.066 0.000 0.907 38 Q HN 0.379 nan 8.270 nan 0.000 0.433 39 P HA -0.114 nan 4.420 nan 0.000 0.218 39 P C 0.968 178.412 177.300 0.241 0.000 1.149 39 P CA 1.301 64.492 63.100 0.151 0.000 0.817 39 P CB 0.029 31.774 31.700 0.076 0.000 0.785 40 T N -0.053 114.606 114.554 0.175 0.000 2.737 40 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 40 T C 1.669 176.559 174.700 0.317 0.000 1.038 40 T CA 0.951 63.166 62.100 0.193 0.000 1.144 40 T CB -0.959 67.971 68.868 0.102 0.000 0.866 40 T HN -0.010 nan 8.240 nan 0.000 0.434 41 L N 0.566 121.935 121.223 0.244 0.000 2.012 41 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 41 L C 2.146 179.196 176.870 0.300 0.000 1.073 41 L CA 1.731 56.720 54.840 0.248 0.000 0.748 41 L CB -1.015 41.135 42.059 0.151 0.000 0.891 41 L HN 0.344 nan 8.230 nan 0.000 0.431 42 Y N -1.489 118.910 120.300 0.166 0.000 2.181 42 Y HA -0.356 4.193 4.550 -0.002 0.000 0.284 42 Y C 2.279 178.263 175.900 0.139 0.000 1.179 42 Y CA 2.111 60.286 58.100 0.125 0.000 1.179 42 Y CB -0.708 37.807 38.460 0.091 0.000 0.973 42 Y HN 0.428 nan 8.280 nan 0.000 0.519 43 W N 0.202 121.516 121.300 0.024 0.000 2.374 43 W HA -0.228 4.432 4.660 0.000 0.000 0.288 43 W C 2.290 178.595 176.519 -0.357 0.000 1.218 43 W CA 2.361 59.601 57.345 -0.175 0.000 1.245 43 W CB -0.215 29.169 29.460 -0.126 0.000 1.126 43 W HN 0.177 nan 8.180 nan 0.000 0.545 44 H N -2.001 117.200 119.070 0.219 0.000 2.388 44 H HA 0.154 4.710 4.556 -0.001 0.000 0.304 44 H C -0.003 175.300 175.328 -0.042 0.000 1.049 44 H CA 1.187 57.316 56.048 0.135 0.000 1.371 44 H CB -0.317 29.560 29.762 0.191 0.000 1.436 44 H HN -0.255 nan 8.280 nan 0.000 0.544 45 V N 3.394 123.345 119.914 0.063 0.000 2.350 45 V HA 0.110 4.229 4.120 -0.001 0.000 0.285 45 V C 0.817 176.839 176.094 -0.121 0.000 1.014 45 V CA -0.598 61.692 62.300 -0.017 0.000 0.831 45 V CB 2.063 33.907 31.823 0.035 0.000 1.000 45 V HN 0.162 nan 8.190 nan 0.000 0.433 46 K N 3.295 123.572 120.400 -0.204 0.000 2.097 46 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 46 K C 0.514 177.080 176.600 -0.057 0.000 1.050 46 K CA 1.165 57.290 56.287 -0.269 0.000 0.938 46 K CB 0.019 32.372 32.500 -0.245 0.000 0.718 46 K HN 0.952 nan 8.250 nan 0.000 0.442 47 N N -2.147 116.539 118.700 -0.023 0.000 3.116 47 N HA 0.067 4.806 4.740 -0.001 0.000 0.244 47 N C -0.015 175.499 175.510 0.007 0.000 1.485 47 N CA -0.727 52.334 53.050 0.018 0.000 0.884 47 N CB 0.922 39.422 38.487 0.022 0.000 1.415 47 N HN -0.288 nan 8.380 nan 0.000 0.524 48 K N -0.439 119.970 120.400 0.015 0.000 2.103 48 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 48 K C 1.735 178.333 176.600 -0.004 0.000 1.048 48 K CA 1.362 57.653 56.287 0.006 0.000 0.930 48 K CB -0.032 32.473 32.500 0.010 0.000 0.716 48 K HN 0.478 nan 8.250 nan 0.000 0.444 49 R N 0.612 121.109 120.500 -0.006 0.000 2.081 49 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 49 R C 1.939 178.227 176.300 -0.021 0.000 1.131 49 R CA 1.730 57.822 56.100 -0.012 0.000 0.960 49 R CB -0.684 29.610 30.300 -0.010 0.000 0.856 49 R HN 0.280 nan 8.270 nan 0.000 0.436 50 A N 0.444 123.249 122.820 -0.025 0.000 1.908 50 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 50 A C 2.057 179.622 177.584 -0.032 0.000 1.181 50 A CA 1.584 53.600 52.037 -0.034 0.000 0.627 50 A CB -0.716 18.256 19.000 -0.047 0.000 0.818 50 A HN 0.372 nan 8.150 nan 0.000 0.445 51 L N -0.393 120.815 121.223 -0.025 0.000 2.005 51 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 51 L C 2.360 179.212 176.870 -0.030 0.000 1.072 51 L CA 1.623 56.449 54.840 -0.024 0.000 0.744 51 L CB -0.467 41.584 42.059 -0.015 0.000 0.895 51 L HN 0.401 nan 8.230 nan 0.000 0.433 52 L N -0.722 120.486 121.223 -0.026 0.000 2.046 52 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 52 L C 2.246 179.095 176.870 -0.035 0.000 1.077 52 L CA 1.202 56.025 54.840 -0.029 0.000 0.747 52 L CB -0.845 41.200 42.059 -0.023 0.000 0.896 52 L HN 0.295 nan 8.230 nan 0.000 0.432 53 D N 0.247 120.626 120.400 -0.035 0.000 2.123 53 D HA -0.188 4.452 4.640 -0.001 0.000 0.196 53 D C 2.181 178.458 176.300 -0.038 0.000 0.992 53 D CA 1.634 55.610 54.000 -0.040 0.000 0.833 53 D CB 0.035 40.812 40.800 -0.038 0.000 0.954 53 D HN 0.347 nan 8.370 nan 0.000 0.455 54 A N 0.120 122.918 122.820 -0.037 0.000 1.929 54 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 54 A C 2.104 179.666 177.584 -0.036 0.000 1.176 54 A CA 0.611 52.626 52.037 -0.035 0.000 0.628 54 A CB -0.426 18.553 19.000 -0.035 0.000 0.816 54 A HN 0.122 nan 8.150 nan 0.000 0.444 55 L N -0.221 120.975 121.223 -0.046 0.000 2.046 55 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 55 L C 2.952 179.804 176.870 -0.031 0.000 1.077 55 L CA 1.831 56.632 54.840 -0.065 0.000 0.747 55 L CB -1.048 40.959 42.059 -0.086 0.000 0.896 55 L HN 0.394 nan 8.230 nan 0.000 0.432 56 A N -1.135 121.679 122.820 -0.011 0.000 1.908 56 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 56 A C 2.357 179.987 177.584 0.076 0.000 1.181 56 A CA 2.079 54.137 52.037 0.037 0.000 0.627 56 A CB -0.899 18.078 19.000 -0.038 0.000 0.818 56 A HN 0.240 nan 8.150 nan 0.000 0.445 57 V N -0.110 119.824 119.914 0.034 0.000 2.323 57 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 57 V C 2.551 178.672 176.094 0.045 0.000 1.041 57 V CA 1.944 64.271 62.300 0.046 0.000 1.025 57 V CB -0.687 31.140 31.823 0.006 0.000 0.656 57 V HN 0.487 nan 8.190 nan 0.000 0.451 58 E N 0.064 120.270 120.200 0.010 0.000 2.110 58 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 58 E C 2.172 178.779 176.600 0.012 0.000 0.988 58 E CA 1.237 57.633 56.400 -0.008 0.000 0.804 58 E CB -0.243 29.433 29.700 -0.041 0.000 0.745 58 E HN 0.577 nan 8.360 nan 0.000 0.458 59 I N 0.839 121.442 120.570 0.055 0.000 2.226 59 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 59 I C 2.407 178.657 176.117 0.222 0.000 1.100 59 I CA 0.872 62.292 61.300 0.200 0.000 1.374 59 I CB -0.202 37.914 38.000 0.193 0.000 1.057 59 I HN 0.064 nan 8.210 nan 0.000 0.413 60 L N 0.218 121.557 121.223 0.195 0.000 2.044 60 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 60 L C 2.912 179.892 176.870 0.183 0.000 1.075 60 L CA 1.219 56.207 54.840 0.247 0.000 0.747 60 L CB -0.859 41.363 42.059 0.272 0.000 0.903 60 L HN 0.222 nan 8.230 nan 0.000 0.435 61 A N 0.483 123.359 122.820 0.095 0.000 1.917 61 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 61 A C 2.380 179.937 177.584 -0.045 0.000 1.182 61 A CA 1.805 53.859 52.037 0.030 0.000 0.633 61 A CB -0.514 18.487 19.000 0.002 0.000 0.819 61 A HN 0.362 nan 8.150 nan 0.000 0.448 62 R N -2.242 118.163 120.500 -0.160 0.000 2.119 62 R HA -0.002 4.338 4.340 -0.001 0.000 0.222 62 R C 1.154 177.130 176.300 -0.540 0.000 1.088 62 R CA 1.320 57.158 56.100 -0.435 0.000 0.984 62 R CB -0.091 29.736 30.300 -0.789 0.000 0.884 62 R HN 0.674 nan 8.270 nan 0.000 0.447 63 H N -2.708 116.455 119.070 0.155 0.000 3.622 63 H HA 0.090 4.645 4.556 -0.002 0.000 0.259 63 H C -0.278 175.171 175.328 0.203 0.000 1.145 63 H CA -0.144 55.995 56.048 0.152 0.000 1.178 63 H CB 0.348 30.198 29.762 0.147 0.000 1.542 63 H HN 0.069 nan 8.280 nan 0.000 0.586 64 H N 3.221 122.401 119.070 0.182 0.000 2.908 64 H HA 0.139 4.694 4.556 -0.002 0.000 0.269 64 H C 0.202 175.613 175.328 0.139 0.000 1.303 64 H CA -0.863 55.294 56.048 0.183 0.000 1.341 64 H CB 0.159 30.045 29.762 0.206 0.000 1.519 64 H HN 0.206 nan 8.280 nan 0.000 0.505 65 D N 2.360 122.817 120.400 0.096 0.000 2.289 65 D HA -0.138 4.501 4.640 -0.001 0.000 0.207 65 D C 0.305 176.540 176.300 -0.107 0.000 0.966 65 D CA 0.341 54.334 54.000 -0.011 0.000 0.868 65 D CB -0.349 40.477 40.800 0.043 0.000 0.943 65 D HN 0.413 nan 8.370 nan 0.000 0.514 66 Y N 1.665 121.878 120.300 -0.144 0.000 2.832 66 Y HA 0.278 4.827 4.550 -0.001 0.000 0.372 66 Y C 1.118 176.903 175.900 -0.192 0.000 1.238 66 Y CA -0.987 57.057 58.100 -0.095 0.000 1.713 66 Y CB 0.015 38.472 38.460 -0.005 0.000 1.809 66 Y HN -0.010 nan 8.280 nan 0.000 0.472 67 S N 0.293 115.867 115.700 -0.211 0.000 2.501 67 S HA 0.186 4.655 4.470 -0.001 0.000 0.220 67 S C 0.097 174.807 174.600 0.184 0.000 0.997 67 S CA 0.145 58.285 58.200 -0.101 0.000 0.919 67 S CB 0.503 63.594 63.200 -0.181 0.000 0.778 67 S HN 0.179 nan 8.310 nan 0.000 0.523 68 L N 1.819 123.081 121.223 0.065 0.000 2.341 68 L HA 0.659 4.998 4.340 -0.001 0.000 0.267 68 L C -2.877 173.883 176.870 -0.184 0.000 1.009 68 L CA -2.421 52.339 54.840 -0.133 0.000 0.819 68 L CB 1.150 43.092 42.059 -0.195 0.000 1.323 68 L HN -0.099 nan 8.230 nan 0.000 0.425 69 P HA 0.194 nan 4.420 nan 0.000 0.268 69 P C -0.569 176.606 177.300 -0.209 0.000 1.205 69 P CA -0.268 62.541 63.100 -0.485 0.000 0.771 69 P CB 0.554 31.455 31.700 -1.332 0.000 0.858 70 A N 2.970 125.795 122.820 0.009 0.000 2.386 70 A HA 0.492 4.811 4.320 -0.001 0.000 0.246 70 A C 0.415 178.002 177.584 0.006 0.000 1.089 70 A CA -0.077 51.961 52.037 0.001 0.000 0.790 70 A CB -0.388 18.673 19.000 0.102 0.000 1.042 70 A HN 0.594 nan 8.150 nan 0.000 0.497 71 A N -0.116 122.710 122.820 0.010 0.000 2.492 71 A HA 0.489 4.808 4.320 -0.001 0.000 0.254 71 A C 1.554 179.179 177.584 0.068 0.000 1.091 71 A CA 0.690 52.746 52.037 0.032 0.000 0.768 71 A CB -1.012 18.001 19.000 0.021 0.000 1.028 71 A HN 2.728 nan 8.150 nan 0.000 0.498 72 G N 1.437 110.297 108.800 0.100 0.000 2.179 72 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 72 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 72 G C 0.248 175.239 174.900 0.151 0.000 0.977 72 G CA 0.565 45.734 45.100 0.115 0.000 0.641 72 G HN 1.083 nan 8.290 nan 0.000 0.533 73 E N 1.570 121.879 120.200 0.181 0.000 2.384 73 E HA 0.454 4.803 4.350 -0.001 0.000 0.266 73 E C 1.276 178.081 176.600 0.342 0.000 1.012 73 E CA 0.239 56.772 56.400 0.222 0.000 0.901 73 E CB 0.334 30.169 29.700 0.226 0.000 0.967 73 E HN 0.580 nan 8.360 nan 0.000 0.435 74 S N 4.845 120.691 115.700 0.242 0.000 2.584 74 S HA -0.042 4.427 4.470 -0.001 0.000 0.270 74 S C 1.322 176.163 174.600 0.402 0.000 1.346 74 S CA -0.369 57.959 58.200 0.213 0.000 1.018 74 S CB 0.339 63.537 63.200 -0.004 0.000 0.899 74 S HN 0.846 nan 8.310 nan 0.000 0.542 75 W N 1.279 122.783 121.300 0.340 0.000 2.374 75 W HA -0.143 4.516 4.660 -0.001 0.000 0.288 75 W C 1.083 177.842 176.519 0.400 0.000 1.218 75 W CA 0.978 58.601 57.345 0.462 0.000 1.245 75 W CB -1.022 28.585 29.460 0.244 0.000 1.126 75 W HN 0.645 nan 8.180 nan 0.000 0.545 76 Q N 1.526 121.073 119.800 -0.423 0.000 2.046 76 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 76 Q C 2.705 178.654 176.000 -0.084 0.000 0.975 76 Q CA 2.781 58.312 55.803 -0.454 0.000 0.836 76 Q CB -0.869 27.467 28.738 -0.669 0.000 0.896 76 Q HN 0.217 nan 8.270 nan 0.000 0.428 77 S N -0.552 115.128 115.700 -0.034 0.000 2.368 77 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 77 S C 1.632 176.261 174.600 0.048 0.000 1.029 77 S CA 0.881 59.082 58.200 0.001 0.000 0.988 77 S CB -0.362 62.858 63.200 0.034 0.000 0.838 77 S HN 0.444 nan 8.310 nan 0.000 0.462 78 F N 2.032 122.040 119.950 0.096 0.000 2.069 78 F HA -0.050 4.477 4.527 -0.002 0.000 0.298 78 F C 1.699 177.550 175.800 0.085 0.000 1.113 78 F CA 1.258 59.313 58.000 0.092 0.000 1.214 78 F CB -0.755 38.340 39.000 0.158 0.000 0.978 78 F HN 0.202 nan 8.300 nan 0.000 0.474 79 L N 0.824 122.017 121.223 -0.050 0.000 2.042 79 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 79 L C 2.689 179.478 176.870 -0.134 0.000 1.076 79 L CA 1.800 56.560 54.840 -0.134 0.000 0.749 79 L CB -1.359 40.822 42.059 0.202 0.000 0.893 79 L HN 0.198 nan 8.230 nan 0.000 0.432 80 R N -0.532 119.914 120.500 -0.091 0.000 2.080 80 R HA -0.185 4.154 4.340 -0.001 0.000 0.236 80 R C 2.108 178.321 176.300 -0.144 0.000 1.137 80 R CA 1.757 57.804 56.100 -0.088 0.000 0.943 80 R CB -0.125 30.119 30.300 -0.093 0.000 0.846 80 R HN 0.392 nan 8.270 nan 0.000 0.431 81 N N 0.661 119.171 118.700 -0.317 0.000 2.188 81 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 81 N C 1.430 176.719 175.510 -0.367 0.000 1.018 81 N CA 1.079 53.820 53.050 -0.515 0.000 0.858 81 N CB -0.584 37.147 38.487 -1.260 0.000 0.989 81 N HN 0.399 nan 8.380 nan 0.000 0.426 82 N N 0.924 119.389 118.700 -0.391 0.000 2.244 82 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 82 N C 1.449 177.006 175.510 0.079 0.000 1.016 82 N CA 1.032 53.978 53.050 -0.174 0.000 0.866 82 N CB 0.153 38.243 38.487 -0.662 0.000 0.980 82 N HN 0.138 nan 8.380 nan 0.000 0.430 83 A N 1.107 123.967 122.820 0.066 0.000 1.929 83 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 83 A C 2.311 180.101 177.584 0.344 0.000 1.176 83 A CA 0.798 52.998 52.037 0.273 0.000 0.628 83 A CB -0.355 18.849 19.000 0.339 0.000 0.816 83 A HN 0.304 nan 8.150 nan 0.000 0.444 84 M N -0.889 118.867 119.600 0.259 0.000 2.175 84 M HA -0.102 4.378 4.480 -0.001 0.000 0.264 84 M C 2.526 178.917 176.300 0.152 0.000 1.063 84 M CA 1.592 57.026 55.300 0.223 0.000 1.119 84 M CB -0.253 32.445 32.600 0.164 0.000 1.377 84 M HN 0.529 nan 8.290 nan 0.000 0.415 85 S N 0.350 116.178 115.700 0.213 0.000 2.368 85 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 85 S C 1.767 176.583 174.600 0.361 0.000 1.029 85 S CA 1.051 59.436 58.200 0.309 0.000 0.988 85 S CB -0.336 63.107 63.200 0.404 0.000 0.838 85 S HN 0.444 nan 8.310 nan 0.000 0.462 86 F N 2.862 122.870 119.950 0.097 0.000 2.095 86 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 86 F C 2.424 178.124 175.800 -0.166 0.000 1.104 86 F CA 1.929 59.808 58.000 -0.202 0.000 1.232 86 F CB -0.863 38.011 39.000 -0.209 0.000 0.987 86 F HN 0.184 nan 8.300 nan 0.000 0.475 87 R N 0.075 120.466 120.500 -0.182 0.000 2.096 87 R HA -0.236 4.103 4.340 -0.001 0.000 0.240 87 R C 2.548 178.668 176.300 -0.299 0.000 1.139 87 R CA 1.992 57.843 56.100 -0.415 0.000 0.952 87 R CB -0.415 29.524 30.300 -0.601 0.000 0.854 87 R HN 0.237 nan 8.270 nan 0.000 0.436 88 R N -0.272 120.136 120.500 -0.152 0.000 2.083 88 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 88 R C 2.186 178.439 176.300 -0.077 0.000 1.137 88 R CA 1.795 57.841 56.100 -0.090 0.000 0.951 88 R CB -0.342 29.959 30.300 0.001 0.000 0.851 88 R HN 0.367 nan 8.270 nan 0.000 0.434 89 A N 0.501 123.315 122.820 -0.010 0.000 1.902 89 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 89 A C 2.149 179.707 177.584 -0.043 0.000 1.181 89 A CA 1.181 53.250 52.037 0.053 0.000 0.623 89 A CB -0.513 18.582 19.000 0.160 0.000 0.818 89 A HN 0.332 nan 8.150 nan 0.000 0.443 90 L N -0.816 120.276 121.223 -0.218 0.000 2.141 90 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 90 L C 2.309 179.081 176.870 -0.164 0.000 1.094 90 L CA 0.766 55.461 54.840 -0.242 0.000 0.763 90 L CB -0.383 41.392 42.059 -0.473 0.000 0.908 90 L HN 0.361 nan 8.230 nan 0.000 0.437 91 L N -0.804 120.303 121.223 -0.193 0.000 2.341 91 L HA -0.087 4.253 4.340 -0.001 0.000 0.214 91 L C 2.583 179.344 176.870 -0.181 0.000 1.115 91 L CA 0.214 54.950 54.840 -0.172 0.000 0.820 91 L CB -0.286 41.660 42.059 -0.190 0.000 0.944 91 L HN 0.174 nan 8.230 nan 0.000 0.452 92 R N -0.049 120.315 120.500 -0.227 0.000 2.159 92 R HA -0.138 4.202 4.340 -0.001 0.000 0.237 92 R C -0.450 175.479 176.300 -0.618 0.000 1.131 92 R CA 1.300 57.137 56.100 -0.440 0.000 0.982 92 R CB -0.087 29.864 30.300 -0.581 0.000 0.868 92 R HN 0.177 nan 8.270 nan 0.000 0.453 93 Y N -0.603 119.637 120.300 -0.100 0.000 2.499 93 Y HA 0.392 4.941 4.550 -0.002 0.000 0.347 93 Y C -0.087 175.779 175.900 -0.057 0.000 0.987 93 Y CA -1.411 56.651 58.100 -0.063 0.000 1.044 93 Y CB 1.056 39.498 38.460 -0.030 0.000 1.245 93 Y HN -0.184 nan 8.280 nan 0.000 0.461 94 R N 2.356 122.912 120.500 0.092 0.000 2.537 94 R HA -0.109 4.230 4.340 -0.001 0.000 0.281 94 R C -0.537 175.793 176.300 0.050 0.000 0.988 94 R CA 0.872 56.997 56.100 0.041 0.000 1.077 94 R CB -0.046 30.276 30.300 0.036 0.000 0.932 94 R HN 0.899 nan 8.270 nan 0.000 0.409 95 D N 2.352 122.761 120.400 0.016 0.000 2.882 95 D HA -0.200 4.439 4.640 -0.001 0.000 0.229 95 D C 1.098 177.413 176.300 0.025 0.000 1.167 95 D CA 1.286 55.293 54.000 0.012 0.000 0.759 95 D CB -1.286 39.522 40.800 0.013 0.000 1.088 95 D HN 0.878 nan 8.370 nan 0.000 0.425 96 G N 0.505 109.329 108.800 0.039 0.000 2.469 96 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 96 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 96 G C 1.719 176.626 174.900 0.013 0.000 1.150 96 G CA 1.820 46.952 45.100 0.054 0.000 0.763 96 G HN 0.603 nan 8.290 nan 0.000 0.561 97 A N 0.433 123.229 122.820 -0.041 0.000 1.930 97 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 97 A C 2.288 179.886 177.584 0.024 0.000 1.175 97 A CA 1.822 53.829 52.037 -0.051 0.000 0.627 97 A CB -0.292 18.642 19.000 -0.110 0.000 0.815 97 A HN 0.371 nan 8.150 nan 0.000 0.443 98 K N -0.368 120.040 120.400 0.014 0.000 2.211 98 K HA -0.017 4.302 4.320 -0.001 0.000 0.203 98 K C 1.716 178.334 176.600 0.030 0.000 1.050 98 K CA 1.077 57.378 56.287 0.023 0.000 0.945 98 K CB -0.180 32.326 32.500 0.010 0.000 0.732 98 K HN 0.314 nan 8.250 nan 0.000 0.451 99 V N 0.298 120.233 119.914 0.035 0.000 2.427 99 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 99 V C 2.039 178.153 176.094 0.033 0.000 1.051 99 V CA 1.835 64.150 62.300 0.025 0.000 1.048 99 V CB -0.483 31.352 31.823 0.019 0.000 0.666 99 V HN 0.352 nan 8.190 nan 0.000 0.456 100 H N -0.430 118.649 119.070 0.014 0.000 2.363 100 H HA 0.080 4.635 4.556 -0.001 0.000 0.301 100 H C 1.065 176.429 175.328 0.060 0.000 1.074 100 H CA 0.542 56.620 56.048 0.050 0.000 1.354 100 H CB -0.139 29.661 29.762 0.062 0.000 1.397 100 H HN 0.250 nan 8.280 nan 0.000 0.516 101 L N 0.861 122.151 121.223 0.112 0.000 2.747 101 L HA -0.177 4.163 4.340 -0.001 0.000 0.286 101 L C 1.504 178.379 176.870 0.008 0.000 1.216 101 L CA 1.077 55.966 54.840 0.082 0.000 0.930 101 L CB 0.026 42.119 42.059 0.057 0.000 1.216 101 L HN 0.881 nan 8.230 nan 0.000 0.486 102 G N 1.513 110.325 108.800 0.021 0.000 2.225 102 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 102 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 102 G C 0.415 175.296 174.900 -0.033 0.000 0.988 102 G CA 0.393 45.493 45.100 0.000 0.000 0.625 102 G HN 0.773 nan 8.290 nan 0.000 0.527 103 T N -0.880 113.605 114.554 -0.115 0.000 2.748 103 T HA 0.663 5.012 4.350 -0.001 0.000 0.304 103 T C 0.413 175.081 174.700 -0.052 0.000 1.041 103 T CA 0.011 62.036 62.100 -0.125 0.000 1.033 103 T CB 1.736 70.450 68.868 -0.257 0.000 0.995 103 T HN 0.417 nan 8.240 nan 0.000 0.536 104 R N 0.600 121.096 120.500 -0.007 0.000 2.888 104 R HA 0.486 4.825 4.340 -0.001 0.000 0.266 104 R C -2.812 173.534 176.300 0.076 0.000 1.020 104 R CA -2.261 53.871 56.100 0.054 0.000 0.963 104 R CB 0.794 31.133 30.300 0.065 0.000 1.197 104 R HN 0.533 nan 8.270 nan 0.000 0.481 105 P HA -0.031 nan 4.420 nan 0.000 0.261 105 P C -0.503 176.905 177.300 0.180 0.000 1.183 105 P CA 0.330 63.531 63.100 0.168 0.000 0.761 105 P CB 0.370 32.196 31.700 0.210 0.000 0.785 106 D N 1.623 122.058 120.400 0.057 0.000 2.354 106 D HA 0.021 4.660 4.640 -0.001 0.000 0.247 106 D C 0.959 177.004 176.300 -0.425 0.000 1.138 106 D CA -0.204 53.740 54.000 -0.093 0.000 0.958 106 D CB 0.850 41.602 40.800 -0.081 0.000 1.144 106 D HN 0.214 nan 8.370 nan 0.000 0.458 107 E N 0.522 120.246 120.200 -0.792 0.000 2.118 107 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 107 E C 1.499 177.684 176.600 -0.690 0.000 0.992 107 E CA 1.322 56.865 56.400 -1.427 0.000 0.804 107 E CB -0.088 29.183 29.700 -0.715 0.000 0.741 107 E HN 0.416 nan 8.360 nan 0.000 0.458 108 K N 0.243 120.446 120.400 -0.328 0.000 2.362 108 K HA -0.079 4.241 4.320 -0.001 0.000 0.200 108 K C 1.669 178.227 176.600 -0.070 0.000 1.046 108 K CA 0.903 57.100 56.287 -0.149 0.000 0.952 108 K CB 0.053 32.499 32.500 -0.090 0.000 0.753 108 K HN 0.194 nan 8.250 nan 0.000 0.466 109 Q N -1.117 118.653 119.800 -0.049 0.000 2.319 109 Q HA 0.054 4.393 4.340 -0.001 0.000 0.209 109 Q C 0.916 177.035 176.000 0.197 0.000 0.884 109 Q CA -0.153 55.697 55.803 0.078 0.000 0.938 109 Q CB 0.346 29.146 28.738 0.104 0.000 1.098 109 Q HN 0.220 nan 8.270 nan 0.000 0.517 110 Y N 2.096 122.408 120.300 0.020 0.000 2.030 110 Y HA -0.326 4.224 4.550 -0.001 0.000 0.272 110 Y C 1.842 177.748 175.900 0.010 0.000 1.185 110 Y CA 1.403 59.511 58.100 0.014 0.000 1.120 110 Y CB -0.666 37.799 38.460 0.008 0.000 0.955 110 Y HN 0.193 nan 8.280 nan 0.000 0.495 111 D N -1.180 119.329 120.400 0.182 0.000 2.117 111 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 111 D C 2.182 178.517 176.300 0.058 0.000 0.987 111 D CA 1.801 55.855 54.000 0.089 0.000 0.829 111 D CB -0.641 40.196 40.800 0.060 0.000 0.961 111 D HN 0.298 nan 8.370 nan 0.000 0.460 112 T N 0.815 115.409 114.554 0.066 0.000 2.708 112 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 112 T C 2.248 176.984 174.700 0.061 0.000 1.037 112 T CA 1.936 64.066 62.100 0.050 0.000 1.146 112 T CB -0.308 68.600 68.868 0.066 0.000 0.865 112 T HN 0.172 nan 8.240 nan 0.000 0.435 113 V N 0.442 120.408 119.914 0.088 0.000 2.548 113 V HA 0.002 4.121 4.120 -0.001 0.000 0.249 113 V C 2.331 178.450 176.094 0.041 0.000 1.055 113 V CA 1.805 64.151 62.300 0.077 0.000 1.065 113 V CB -0.806 31.071 31.823 0.089 0.000 0.681 113 V HN 0.266 nan 8.190 nan 0.000 0.462 114 E N 1.731 121.949 120.200 0.030 0.000 2.058 114 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 114 E C 2.170 178.773 176.600 0.005 0.000 0.997 114 E CA 2.538 58.939 56.400 0.002 0.000 0.801 114 E CB -0.914 28.785 29.700 -0.002 0.000 0.746 114 E HN 0.671 nan 8.360 nan 0.000 0.450 115 T N 0.750 115.305 114.554 0.003 0.000 2.720 115 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 115 T C 1.795 176.486 174.700 -0.016 0.000 1.037 115 T CA 1.625 63.715 62.100 -0.016 0.000 1.144 115 T CB -0.283 68.554 68.868 -0.051 0.000 0.864 115 T HN 0.299 nan 8.240 nan 0.000 0.444 116 Q N 0.357 120.149 119.800 -0.014 0.000 2.061 116 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 116 Q C 2.427 178.478 176.000 0.085 0.000 0.984 116 Q CA 1.244 57.061 55.803 0.023 0.000 0.846 116 Q CB -0.425 28.392 28.738 0.132 0.000 0.902 116 Q HN 0.480 nan 8.270 nan 0.000 0.421 117 L N -0.099 121.147 121.223 0.038 0.000 2.056 117 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 117 L C 2.639 179.512 176.870 0.005 0.000 1.078 117 L CA 1.043 55.882 54.840 -0.001 0.000 0.749 117 L CB -0.364 41.679 42.059 -0.027 0.000 0.901 117 L HN 0.146 nan 8.230 nan 0.000 0.433 118 R N -0.205 120.309 120.500 0.022 0.000 2.081 118 R HA -0.230 4.109 4.340 -0.001 0.000 0.235 118 R C 2.384 178.721 176.300 0.060 0.000 1.131 118 R CA 1.740 57.855 56.100 0.025 0.000 0.960 118 R CB -0.386 29.929 30.300 0.025 0.000 0.856 118 R HN 0.195 nan 8.270 nan 0.000 0.436 119 F N 0.834 120.740 119.950 -0.073 0.000 2.120 119 F HA -0.279 4.247 4.527 -0.001 0.000 0.300 119 F C 1.976 177.766 175.800 -0.016 0.000 1.095 119 F CA 1.615 59.573 58.000 -0.069 0.000 1.249 119 F CB -0.060 38.837 39.000 -0.172 0.000 0.995 119 F HN 0.022 nan 8.300 nan 0.000 0.480 120 M N 0.121 119.698 119.600 -0.037 0.000 2.175 120 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 120 M C 2.372 178.637 176.300 -0.058 0.000 1.063 120 M CA 1.990 57.187 55.300 -0.171 0.000 1.119 120 M CB -2.050 30.350 32.600 -0.334 0.000 1.377 120 M HN 0.364 nan 8.290 nan 0.000 0.415 121 T N -1.831 112.693 114.554 -0.050 0.000 2.867 121 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 121 T C 1.556 176.224 174.700 -0.054 0.000 1.057 121 T CA 1.161 63.243 62.100 -0.030 0.000 1.136 121 T CB -0.415 68.431 68.868 -0.037 0.000 0.874 121 T HN 0.458 nan 8.240 nan 0.000 0.466 122 E N 1.195 121.346 120.200 -0.081 0.000 2.338 122 E HA 0.004 4.353 4.350 -0.001 0.000 0.197 122 E C 1.555 178.077 176.600 -0.130 0.000 1.007 122 E CA 0.411 56.756 56.400 -0.093 0.000 0.849 122 E CB -0.072 29.581 29.700 -0.077 0.000 0.774 122 E HN 0.546 nan 8.360 nan 0.000 0.506 123 N N -0.590 118.012 118.700 -0.164 0.000 2.270 123 N HA 0.021 4.760 4.740 -0.001 0.000 0.198 123 N C 0.825 176.253 175.510 -0.136 0.000 1.117 123 N CA 0.708 53.688 53.050 -0.118 0.000 0.845 123 N CB 1.528 39.943 38.487 -0.119 0.000 0.980 123 N HN 0.263 nan 8.380 nan 0.000 0.486 124 G N 0.559 109.274 108.800 -0.141 0.000 2.218 124 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 124 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 124 G C -0.007 174.715 174.900 -0.298 0.000 0.994 124 G CA -0.548 44.415 45.100 -0.228 0.000 0.637 124 G HN 0.200 nan 8.290 nan 0.000 0.505 125 F N 2.988 122.776 119.950 -0.271 0.000 2.459 125 F HA 0.509 5.035 4.527 -0.001 0.000 0.346 125 F C 1.596 177.276 175.800 -0.201 0.000 1.128 125 F CA 0.311 58.150 58.000 -0.268 0.000 1.268 125 F CB 0.989 39.785 39.000 -0.341 0.000 1.161 125 F HN 0.289 nan 8.300 nan 0.000 0.583 126 S N 3.614 119.310 115.700 -0.007 0.000 2.608 126 S HA 0.105 4.574 4.470 -0.001 0.000 0.261 126 S C 1.113 175.674 174.600 -0.065 0.000 1.314 126 S CA -0.884 57.288 58.200 -0.048 0.000 0.992 126 S CB 0.705 63.861 63.200 -0.073 0.000 0.935 126 S HN 0.766 nan 8.310 nan 0.000 0.564 127 L N 0.712 121.877 121.223 -0.098 0.000 2.017 127 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 127 L C 2.835 179.580 176.870 -0.208 0.000 1.073 127 L CA 2.076 56.839 54.840 -0.127 0.000 0.745 127 L CB -0.835 41.161 42.059 -0.105 0.000 0.894 127 L HN 0.988 nan 8.230 nan 0.000 0.432 128 R N -0.256 120.085 120.500 -0.264 0.000 2.081 128 R HA -0.200 4.140 4.340 -0.001 0.000 0.235 128 R C 1.801 177.710 176.300 -0.651 0.000 1.131 128 R CA 2.033 57.835 56.100 -0.497 0.000 0.960 128 R CB -0.155 29.881 30.300 -0.441 0.000 0.856 128 R HN 0.414 nan 8.270 nan 0.000 0.436 129 D N -0.667 119.527 120.400 -0.343 0.000 2.149 129 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 129 D C 1.730 177.894 176.300 -0.228 0.000 0.972 129 D CA 1.420 55.312 54.000 -0.179 0.000 0.835 129 D CB -0.424 40.406 40.800 0.049 0.000 0.966 129 D HN 0.494 nan 8.370 nan 0.000 0.476 130 G N 1.175 109.806 108.800 -0.282 0.000 2.422 130 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 130 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 130 G C 1.634 176.278 174.900 -0.428 0.000 1.146 130 G CA 0.133 44.882 45.100 -0.585 0.000 0.769 130 G HN 0.240 nan 8.290 nan 0.000 0.547 131 L N -0.769 120.276 121.223 -0.297 0.000 2.027 131 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 131 L C 2.711 179.534 176.870 -0.079 0.000 1.074 131 L CA 1.369 56.099 54.840 -0.184 0.000 0.745 131 L CB -0.365 41.589 42.059 -0.175 0.000 0.898 131 L HN 0.225 nan 8.230 nan 0.000 0.433 132 Y N 0.078 120.262 120.300 -0.193 0.000 2.224 132 Y HA -0.175 4.375 4.550 -0.001 0.000 0.289 132 Y C 2.696 178.418 175.900 -0.297 0.000 1.146 132 Y CA 0.623 58.619 58.100 -0.174 0.000 1.182 132 Y CB -1.380 37.019 38.460 -0.103 0.000 0.983 132 Y HN 0.243 nan 8.280 nan 0.000 0.524 133 A N 0.480 123.047 122.820 -0.421 0.000 1.858 133 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 133 A C 2.334 179.661 177.584 -0.428 0.000 1.190 133 A CA 1.628 53.086 52.037 -0.965 0.000 0.617 133 A CB -0.950 17.217 19.000 -1.388 0.000 0.827 133 A HN 0.318 nan 8.150 nan 0.000 0.443 134 I N 0.287 120.677 120.570 -0.300 0.000 2.208 134 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 134 I C 2.607 178.657 176.117 -0.113 0.000 1.097 134 I CA 1.945 63.163 61.300 -0.136 0.000 1.363 134 I CB -1.113 36.826 38.000 -0.102 0.000 1.051 134 I HN 0.268 nan 8.210 nan 0.000 0.413 135 S N 0.900 116.514 115.700 -0.143 0.000 2.368 135 S HA -0.086 4.383 4.470 -0.001 0.000 0.224 135 S C 2.245 176.632 174.600 -0.355 0.000 1.029 135 S CA 1.239 59.265 58.200 -0.289 0.000 0.988 135 S CB -0.272 62.784 63.200 -0.239 0.000 0.838 135 S HN 0.551 nan 8.310 nan 0.000 0.462 136 A N 1.089 123.859 122.820 -0.083 0.000 1.933 136 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 136 A C 2.332 180.048 177.584 0.220 0.000 1.175 136 A CA 1.345 53.451 52.037 0.115 0.000 0.628 136 A CB -0.869 18.324 19.000 0.321 0.000 0.814 136 A HN 0.333 nan 8.150 nan 0.000 0.444 137 V N -0.051 119.997 119.914 0.225 0.000 2.343 137 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 137 V C 2.823 179.085 176.094 0.279 0.000 1.051 137 V CA 2.358 64.831 62.300 0.288 0.000 1.036 137 V CB -0.687 31.267 31.823 0.218 0.000 0.654 137 V HN 0.586 nan 8.190 nan 0.000 0.451 138 S N -1.201 114.569 115.700 0.116 0.000 2.368 138 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 138 S C 1.749 176.567 174.600 0.362 0.000 1.030 138 S CA 1.803 60.100 58.200 0.161 0.000 0.999 138 S CB -0.472 62.721 63.200 -0.011 0.000 0.844 138 S HN 0.755 nan 8.310 nan 0.000 0.459 139 H N -0.817 118.394 119.070 0.234 0.000 2.357 139 H HA -0.035 4.520 4.556 -0.001 0.000 0.301 139 H C 2.065 177.544 175.328 0.251 0.000 1.082 139 H CA 1.302 57.479 56.048 0.214 0.000 1.342 139 H CB -0.180 29.689 29.762 0.179 0.000 1.389 139 H HN 0.380 nan 8.280 nan 0.000 0.511 140 F N 1.960 122.079 119.950 0.281 0.000 2.134 140 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 140 F C 2.176 178.147 175.800 0.284 0.000 1.097 140 F CA 1.641 59.781 58.000 0.233 0.000 1.264 140 F CB -0.658 38.454 39.000 0.186 0.000 1.001 140 F HN -0.062 nan 8.300 nan 0.000 0.479 141 T N 1.619 116.264 114.554 0.153 0.000 2.701 141 T HA -0.143 4.206 4.350 -0.001 0.000 0.263 141 T C 2.004 176.636 174.700 -0.112 0.000 1.040 141 T CA 1.327 63.451 62.100 0.040 0.000 1.147 141 T CB -0.580 68.484 68.868 0.328 0.000 0.865 141 T HN 0.096 nan 8.240 nan 0.000 0.426 142 L N 1.497 122.740 121.223 0.035 0.000 2.013 142 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 142 L C 2.849 179.691 176.870 -0.046 0.000 1.073 142 L CA 2.066 56.891 54.840 -0.026 0.000 0.753 142 L CB -1.742 40.394 42.059 0.129 0.000 0.890 142 L HN 0.403 nan 8.230 nan 0.000 0.432 143 G N -1.368 107.433 108.800 0.001 0.000 2.446 143 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 143 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 143 G C 1.676 176.534 174.900 -0.070 0.000 1.168 143 G CA 1.131 46.228 45.100 -0.005 0.000 0.771 143 G HN 0.558 nan 8.290 nan 0.000 0.551 144 A N -0.096 122.621 122.820 -0.173 0.000 1.873 144 A HA 0.132 4.452 4.320 -0.001 0.000 0.215 144 A C 2.609 180.087 177.584 -0.177 0.000 1.186 144 A CA 1.797 53.722 52.037 -0.188 0.000 0.616 144 A CB -0.604 18.215 19.000 -0.301 0.000 0.823 144 A HN 0.259 nan 8.150 nan 0.000 0.442 145 V N 0.015 119.788 119.914 -0.234 0.000 2.358 145 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 145 V C 2.557 178.571 176.094 -0.134 0.000 1.047 145 V CA 1.804 63.971 62.300 -0.223 0.000 1.035 145 V CB -0.736 30.905 31.823 -0.302 0.000 0.658 145 V HN 0.547 nan 8.190 nan 0.000 0.452 146 L N -0.468 120.694 121.223 -0.101 0.000 2.046 146 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 146 L C 2.745 179.600 176.870 -0.027 0.000 1.077 146 L CA 1.519 56.328 54.840 -0.052 0.000 0.747 146 L CB -0.570 41.472 42.059 -0.029 0.000 0.896 146 L HN 0.331 nan 8.230 nan 0.000 0.432 147 E N -0.357 119.827 120.200 -0.027 0.000 2.110 147 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 147 E C 2.035 178.647 176.600 0.019 0.000 0.988 147 E CA 1.132 57.530 56.400 -0.002 0.000 0.804 147 E CB -0.063 29.628 29.700 -0.014 0.000 0.745 147 E HN 0.543 nan 8.360 nan 0.000 0.458 148 Q N 0.695 120.486 119.800 -0.014 0.000 1.990 148 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 148 Q C 2.170 178.180 176.000 0.017 0.000 0.980 148 Q CA 1.335 57.139 55.803 0.001 0.000 0.832 148 Q CB 0.052 28.759 28.738 -0.052 0.000 0.897 148 Q HN 0.298 nan 8.270 nan 0.000 0.427 149 Q N -0.129 119.657 119.800 -0.023 0.000 2.124 149 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 149 Q C 1.834 177.830 176.000 -0.006 0.000 0.977 149 Q CA 1.437 57.225 55.803 -0.025 0.000 0.850 149 Q CB 0.022 28.734 28.738 -0.043 0.000 0.901 149 Q HN 0.263 nan 8.270 nan 0.000 0.429 150 E N -0.275 119.933 120.200 0.012 0.000 2.285 150 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 150 E C 1.574 178.196 176.600 0.037 0.000 0.997 150 E CA 0.767 57.178 56.400 0.018 0.000 0.845 150 E CB 0.019 29.733 29.700 0.023 0.000 0.782 150 E HN 0.346 nan 8.360 nan 0.000 0.491 151 H N -0.634 118.423 119.070 -0.023 0.000 2.326 151 H HA -0.050 4.505 4.556 -0.001 0.000 0.301 151 H C 1.912 177.229 175.328 -0.018 0.000 1.081 151 H CA 2.515 58.552 56.048 -0.018 0.000 1.334 151 H CB -0.358 29.392 29.762 -0.019 0.000 1.385 151 H HN 0.261 nan 8.280 nan 0.000 0.504 152 T N -2.089 112.379 114.554 -0.143 0.000 2.985 152 T HA 0.121 4.470 4.350 -0.001 0.000 0.266 152 T C 2.203 176.822 174.700 -0.136 0.000 1.076 152 T CA 0.764 62.752 62.100 -0.187 0.000 1.135 152 T CB -0.605 68.216 68.868 -0.080 0.000 0.890 152 T HN 0.386 nan 8.240 nan 0.000 0.480 153 A N 2.596 125.364 122.820 -0.086 0.000 1.828 153 A HA 0.471 4.790 4.320 -0.001 0.000 0.215 153 A C 1.925 179.464 177.584 -0.074 0.000 1.203 153 A CA 1.125 53.125 52.037 -0.062 0.000 0.614 153 A CB -1.263 17.715 19.000 -0.036 0.000 0.844 153 A HN 0.831 nan 8.150 nan 0.000 0.445 154 A N -0.004 122.774 122.820 -0.071 0.000 2.666 154 A HA 0.600 4.919 4.320 -0.001 0.000 0.312 154 A C -0.108 177.418 177.584 -0.097 0.000 1.471 154 A CA -0.178 51.822 52.037 -0.060 0.000 1.134 154 A CB -0.515 18.469 19.000 -0.026 0.000 1.129 154 A HN 0.438 nan 8.150 nan 0.000 0.539 166 L N 2.968 124.191 121.223 0.001 0.000 2.416 166 L HA 0.360 4.699 4.340 -0.001 0.000 0.272 166 L C -1.590 175.280 176.870 -0.000 0.000 1.161 166 L CA -1.185 53.655 54.840 0.001 0.000 0.845 166 L CB 0.104 42.163 42.059 0.000 0.000 1.119 166 L HN 0.059 nan 8.230 nan 0.000 0.464 167 P HA 0.138 nan 4.420 nan 0.000 0.272 167 P C -2.263 175.036 177.300 -0.003 0.000 1.230 167 P CA -1.416 61.683 63.100 -0.002 0.000 0.788 167 P CB 0.414 32.113 31.700 -0.002 0.000 0.949 168 P HA -0.117 nan 4.420 nan 0.000 0.215 168 P C 1.647 178.944 177.300 -0.005 0.000 1.157 168 P CA 1.533 64.630 63.100 -0.003 0.000 0.868 168 P CB 0.074 31.772 31.700 -0.003 0.000 0.788 169 L N -1.619 119.600 121.223 -0.005 0.000 2.179 169 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 169 L C 2.689 179.554 176.870 -0.008 0.000 1.096 169 L CA 0.479 55.315 54.840 -0.007 0.000 0.779 169 L CB -0.995 41.060 42.059 -0.007 0.000 0.922 169 L HN -0.058 nan 8.230 nan 0.000 0.443 170 L N 0.328 121.547 121.223 -0.007 0.000 2.046 170 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 170 L C 2.727 179.591 176.870 -0.009 0.000 1.077 170 L CA 1.647 56.482 54.840 -0.008 0.000 0.747 170 L CB -0.677 41.378 42.059 -0.007 0.000 0.896 170 L HN 0.137 nan 8.230 nan 0.000 0.432 171 R N -0.411 120.085 120.500 -0.006 0.000 2.096 171 R HA -0.250 4.089 4.340 -0.001 0.000 0.240 171 R C 2.345 178.641 176.300 -0.007 0.000 1.139 171 R CA 2.157 58.254 56.100 -0.005 0.000 0.952 171 R CB -0.376 29.922 30.300 -0.003 0.000 0.854 171 R HN 0.614 nan 8.270 nan 0.000 0.436 172 E N -0.494 119.701 120.200 -0.008 0.000 2.072 172 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 172 E C 1.812 178.405 176.600 -0.012 0.000 0.985 172 E CA 0.960 57.354 56.400 -0.009 0.000 0.801 172 E CB -0.073 29.622 29.700 -0.009 0.000 0.750 172 E HN 0.483 nan 8.360 nan 0.000 0.452 173 A N 0.931 123.743 122.820 -0.014 0.000 1.908 173 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 173 A C 2.070 179.642 177.584 -0.020 0.000 1.181 173 A CA 1.122 53.148 52.037 -0.018 0.000 0.627 173 A CB -0.548 18.441 19.000 -0.018 0.000 0.818 173 A HN 0.283 nan 8.150 nan 0.000 0.445 174 L N -0.396 120.816 121.223 -0.019 0.000 2.027 174 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 174 L C 2.684 179.546 176.870 -0.014 0.000 1.074 174 L CA 2.189 57.017 54.840 -0.020 0.000 0.745 174 L CB -1.108 40.942 42.059 -0.015 0.000 0.898 174 L HN 0.490 nan 8.230 nan 0.000 0.433 175 Q N -0.899 118.895 119.800 -0.009 0.000 2.096 175 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 175 Q C 2.254 178.249 176.000 -0.008 0.000 0.982 175 Q CA 1.835 57.634 55.803 -0.006 0.000 0.850 175 Q CB -0.206 28.528 28.738 -0.005 0.000 0.901 175 Q HN 0.492 nan 8.270 nan 0.000 0.422 176 I N -0.311 120.251 120.570 -0.013 0.000 2.163 176 I HA -0.272 3.898 4.170 -0.001 0.000 0.240 176 I C 2.297 178.406 176.117 -0.013 0.000 1.081 176 I CA 0.711 62.002 61.300 -0.015 0.000 1.353 176 I CB -0.276 37.711 38.000 -0.021 0.000 1.054 176 I HN 0.317 nan 8.210 nan 0.000 0.407 177 M N 0.459 120.049 119.600 -0.018 0.000 2.151 177 M HA -0.287 4.193 4.480 -0.001 0.000 0.256 177 M C 1.663 177.955 176.300 -0.013 0.000 1.072 177 M CA 2.037 57.325 55.300 -0.021 0.000 1.090 177 M CB -1.219 31.357 32.600 -0.040 0.000 1.294 177 M HN 0.226 nan 8.290 nan 0.000 0.415 178 D N -0.480 119.914 120.400 -0.010 0.000 2.378 178 D HA -0.012 4.627 4.640 -0.001 0.000 0.227 178 D C 1.751 178.055 176.300 0.006 0.000 1.012 178 D CA 0.436 54.439 54.000 0.005 0.000 0.905 178 D CB -0.177 40.631 40.800 0.014 0.000 0.895 178 D HN 0.231 nan 8.370 nan 0.000 0.532 179 S N 0.550 116.251 115.700 0.001 0.000 2.515 179 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 179 S C 0.614 175.216 174.600 0.003 0.000 0.987 179 S CA 0.476 58.677 58.200 0.002 0.000 0.936 179 S CB 0.129 63.328 63.200 -0.001 0.000 0.766 179 S HN 0.492 nan 8.310 nan 0.000 0.528 180 D N -0.523 119.880 120.400 0.005 0.000 2.921 180 D HA 0.061 4.700 4.640 -0.001 0.000 0.329 180 D C -0.572 175.729 176.300 0.002 0.000 1.293 180 D CA -0.459 53.544 54.000 0.004 0.000 0.964 180 D CB -0.202 40.604 40.800 0.010 0.000 1.435 180 D HN -0.003 nan 8.370 nan 0.000 0.548 181 D N -1.153 119.244 120.400 -0.005 0.000 2.378 181 D HA 0.117 4.756 4.640 -0.001 0.000 0.227 181 D C 1.453 177.742 176.300 -0.017 0.000 1.012 181 D CA 0.983 54.973 54.000 -0.018 0.000 0.905 181 D CB -0.328 40.449 40.800 -0.039 0.000 0.895 181 D HN 0.928 nan 8.370 nan 0.000 0.532 182 G N 0.924 109.728 108.800 0.006 0.000 2.176 182 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.232 182 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.232 182 G C 0.734 175.676 174.900 0.071 0.000 0.986 182 G CA 0.342 45.456 45.100 0.023 0.000 0.643 182 G HN 0.449 nan 8.290 nan 0.000 0.522 183 E N -0.214 120.023 120.200 0.061 0.000 2.106 183 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 183 E C 2.173 178.889 176.600 0.194 0.000 0.984 183 E CA 1.396 57.870 56.400 0.124 0.000 0.806 183 E CB -0.076 29.667 29.700 0.071 0.000 0.750 183 E HN 0.675 nan 8.360 nan 0.000 0.458 184 Q N -0.226 119.649 119.800 0.125 0.000 2.083 184 Q HA -0.125 4.214 4.340 -0.001 0.000 0.198 184 Q C 2.058 178.141 176.000 0.137 0.000 0.969 184 Q CA 1.152 57.023 55.803 0.115 0.000 0.838 184 Q CB -0.086 28.687 28.738 0.059 0.000 0.900 184 Q HN 0.307 nan 8.270 nan 0.000 0.436 185 A N 0.480 123.377 122.820 0.127 0.000 1.902 185 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 185 A C 1.828 179.571 177.584 0.265 0.000 1.181 185 A CA 1.362 53.485 52.037 0.144 0.000 0.623 185 A CB -0.995 18.073 19.000 0.113 0.000 0.818 185 A HN 0.598 nan 8.150 nan 0.000 0.443 186 F N 0.639 120.676 119.950 0.146 0.000 2.069 186 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 186 F C 1.951 177.923 175.800 0.288 0.000 1.113 186 F CA 1.888 60.007 58.000 0.198 0.000 1.214 186 F CB -0.428 38.579 39.000 0.012 0.000 0.978 186 F HN 0.139 nan 8.300 nan 0.000 0.474 187 L N -0.668 120.597 121.223 0.069 0.000 2.083 187 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 187 L C 2.527 179.368 176.870 -0.048 0.000 1.083 187 L CA 1.863 56.671 54.840 -0.053 0.000 0.752 187 L CB -0.934 41.191 42.059 0.111 0.000 0.899 187 L HN 0.306 nan 8.230 nan 0.000 0.433 188 H N -0.423 118.617 119.070 -0.050 0.000 2.363 188 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 188 H C 2.136 177.392 175.328 -0.121 0.000 1.074 188 H CA 1.525 57.535 56.048 -0.064 0.000 1.354 188 H CB -0.032 29.717 29.762 -0.020 0.000 1.397 188 H HN 0.217 nan 8.280 nan 0.000 0.516 189 G N 0.385 109.199 108.800 0.023 0.000 2.432 189 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 189 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 189 G C 1.622 176.220 174.900 -0.503 0.000 1.135 189 G CA 0.811 45.774 45.100 -0.228 0.000 0.767 189 G HN 0.398 nan 8.290 nan 0.000 0.550 190 L N 0.493 121.487 121.223 -0.382 0.000 2.083 190 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 190 L C 2.571 179.266 176.870 -0.293 0.000 1.083 190 L CA 1.691 56.314 54.840 -0.362 0.000 0.752 190 L CB -0.269 41.541 42.059 -0.415 0.000 0.899 190 L HN 0.083 nan 8.230 nan 0.000 0.433 191 E N -0.641 119.395 120.200 -0.274 0.000 2.072 191 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 191 E C 2.284 178.721 176.600 -0.271 0.000 0.985 191 E CA 1.276 57.530 56.400 -0.244 0.000 0.801 191 E CB -0.329 29.222 29.700 -0.247 0.000 0.750 191 E HN 0.489 nan 8.360 nan 0.000 0.452 192 S N 1.414 116.919 115.700 -0.323 0.000 2.359 192 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 192 S C 2.121 176.511 174.600 -0.349 0.000 1.035 192 S CA 0.731 58.751 58.200 -0.300 0.000 1.018 192 S CB -0.336 62.696 63.200 -0.280 0.000 0.876 192 S HN 0.188 nan 8.310 nan 0.000 0.448 193 L N 0.942 121.895 121.223 -0.450 0.000 1.990 193 L HA -0.174 4.165 4.340 -0.001 0.000 0.213 193 L C 2.293 178.687 176.870 -0.793 0.000 1.072 193 L CA 1.597 56.054 54.840 -0.638 0.000 0.755 193 L CB -0.508 41.228 42.059 -0.539 0.000 0.889 193 L HN 0.330 nan 8.230 nan 0.000 0.432 194 I N -0.889 119.465 120.570 -0.360 0.000 2.226 194 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 194 I C 2.721 178.825 176.117 -0.022 0.000 1.100 194 I CA 0.914 62.182 61.300 -0.052 0.000 1.374 194 I CB -0.290 37.714 38.000 0.007 0.000 1.057 194 I HN 0.245 nan 8.210 nan 0.000 0.413 195 R N 1.570 121.999 120.500 -0.119 0.000 2.081 195 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 195 R C 2.161 178.440 176.300 -0.036 0.000 1.131 195 R CA 1.792 57.855 56.100 -0.061 0.000 0.960 195 R CB -1.327 28.910 30.300 -0.105 0.000 0.856 195 R HN 0.361 nan 8.270 nan 0.000 0.436 196 G N -0.763 107.941 108.800 -0.161 0.000 2.422 196 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 196 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 196 G C 1.050 175.974 174.900 0.040 0.000 1.146 196 G CA 0.752 45.781 45.100 -0.117 0.000 0.769 196 G HN 0.310 nan 8.290 nan 0.000 0.547 197 F N 0.850 120.911 119.950 0.184 0.000 2.186 197 F HA 0.106 4.632 4.527 -0.001 0.000 0.299 197 F C 2.449 178.436 175.800 0.311 0.000 1.090 197 F CA 0.682 58.831 58.000 0.249 0.000 1.307 197 F CB -0.692 38.506 39.000 0.331 0.000 1.019 197 F HN 0.250 nan 8.300 nan 0.000 0.489 198 E N 0.531 121.103 120.200 0.620 0.000 2.047 198 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 198 E C 2.362 179.111 176.600 0.247 0.000 0.987 198 E CA 1.222 57.948 56.400 0.543 0.000 0.799 198 E CB -0.090 29.835 29.700 0.375 0.000 0.752 198 E HN 0.145 nan 8.360 nan 0.000 0.449 199 V N 1.245 121.255 119.914 0.160 0.000 2.282 199 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 199 V C 2.584 178.723 176.094 0.075 0.000 1.057 199 V CA 2.331 64.684 62.300 0.088 0.000 1.032 199 V CB -0.643 31.214 31.823 0.057 0.000 0.645 199 V HN 0.353 nan 8.190 nan 0.000 0.447 200 Q N -0.288 119.576 119.800 0.107 0.000 2.124 200 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 200 Q C 2.058 178.059 176.000 0.000 0.000 0.977 200 Q CA 1.834 57.684 55.803 0.078 0.000 0.850 200 Q CB -0.490 28.337 28.738 0.147 0.000 0.901 200 Q HN 0.592 nan 8.270 nan 0.000 0.429 201 L N 0.177 121.370 121.223 -0.050 0.000 1.994 201 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 201 L C 2.232 179.012 176.870 -0.151 0.000 1.071 201 L CA 2.220 56.901 54.840 -0.266 0.000 0.745 201 L CB -0.872 40.914 42.059 -0.456 0.000 0.892 201 L HN 0.581 nan 8.230 nan 0.000 0.431 202 T N -3.183 111.344 114.554 -0.045 0.000 2.951 202 T HA -0.037 4.312 4.350 -0.001 0.000 0.268 202 T C 1.824 176.508 174.700 -0.025 0.000 1.073 202 T CA 0.761 62.847 62.100 -0.023 0.000 1.134 202 T CB -0.349 68.533 68.868 0.022 0.000 0.884 202 T HN 0.354 nan 8.240 nan 0.000 0.479 203 A N 1.568 124.378 122.820 -0.017 0.000 2.019 203 A HA 0.262 4.581 4.320 -0.001 0.000 0.219 203 A C 1.665 179.233 177.584 -0.026 0.000 1.164 203 A CA 1.234 53.264 52.037 -0.013 0.000 0.644 203 A CB -0.756 18.244 19.000 -0.001 0.000 0.805 203 A HN 0.676 nan 8.150 nan 0.000 0.449 204 L N -3.562 117.633 121.223 -0.047 0.000 5.154 204 L HA -0.329 4.011 4.340 -0.001 0.000 0.053 204 L C 1.437 178.287 176.870 -0.034 0.000 3.137 204 L CA 1.429 56.237 54.840 -0.052 0.000 1.466 204 L CB -1.055 40.975 42.059 -0.048 0.000 2.980 204 L HN 0.309 nan 8.230 nan 0.000 0.938 205 L N 0.204 121.411 121.223 -0.026 0.000 2.640 205 L HA 0.171 4.510 4.340 -0.001 0.000 0.230 205 L C 0.831 177.695 176.870 -0.011 0.000 1.123 205 L CA 0.474 55.304 54.840 -0.018 0.000 0.900 205 L CB -0.071 41.977 42.059 -0.018 0.000 1.146 205 L HN 0.392 nan 8.230 nan 0.000 0.484 206 Q N 0.254 120.048 119.800 -0.011 0.000 2.443 206 Q HA 0.234 4.574 4.340 -0.001 0.000 0.232 206 Q C -0.033 175.966 176.000 -0.002 0.000 1.026 206 Q CA -0.098 55.701 55.803 -0.006 0.000 0.924 206 Q CB 1.633 30.367 28.738 -0.006 0.000 1.256 206 Q HN 0.159 nan 8.270 nan 0.000 0.519 207 I N 1.216 121.786 120.570 0.000 0.000 2.379 207 I HA 0.116 4.285 4.170 -0.001 0.000 0.290 207 I C 0.360 176.479 176.117 0.004 0.000 1.063 207 I CA -0.108 61.194 61.300 0.003 0.000 1.351 207 I CB 0.704 38.706 38.000 0.003 0.000 1.410 207 I HN 0.171 nan 8.210 nan 0.000 0.505 208 V N 0.000 119.919 119.914 0.008 0.000 2.409 208 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.306 62.300 0.010 0.000 1.235 208 V CB 0.000 31.831 31.823 0.013 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556