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 2dft_1_D DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRL 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 0.000 177.619 177.584 0.059 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 P HA 0.205 nan 4.420 nan 0.000 0.271 3 P C 0.794 178.175 177.300 0.134 0.000 1.218 3 P CA -0.109 63.085 63.100 0.157 0.000 0.780 3 P CB 1.000 32.844 31.700 0.240 0.000 0.901 4 K N 1.049 121.504 120.400 0.091 0.000 2.063 4 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 4 K C 0.744 177.395 176.600 0.085 0.000 1.048 4 K CA 1.418 57.746 56.287 0.069 0.000 0.928 4 K CB -0.422 32.107 32.500 0.048 0.000 0.713 4 K HN 0.711 nan 8.250 nan 0.000 0.442 5 A N -0.278 122.605 122.820 0.104 0.000 2.573 5 A HA 0.450 4.770 4.320 -0.000 0.000 0.299 5 A C -1.398 176.238 177.584 0.087 0.000 1.060 5 A CA -0.732 51.361 52.037 0.093 0.000 0.736 5 A CB 1.392 20.438 19.000 0.077 0.000 1.280 5 A HN -0.136 nan 8.150 nan 0.000 0.401 6 V N 2.945 122.902 119.914 0.073 0.000 2.417 6 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 6 V C -0.354 175.764 176.094 0.039 0.000 1.024 6 V CA -0.347 61.977 62.300 0.040 0.000 0.861 6 V CB 1.387 33.217 31.823 0.012 0.000 0.985 6 V HN 0.715 nan 8.190 nan 0.000 0.436 7 L N 6.362 127.599 121.223 0.024 0.000 2.287 7 L HA 0.769 5.109 4.340 -0.000 0.000 0.287 7 L C -0.286 176.579 176.870 -0.009 0.000 1.022 7 L CA -0.717 54.135 54.840 0.021 0.000 0.814 7 L CB 1.654 43.724 42.059 0.019 0.000 1.217 7 L HN 0.588 nan 8.230 nan 0.000 0.420 8 V N 0.032 119.927 119.914 -0.032 0.000 2.914 8 V HA 1.116 5.236 4.120 -0.000 0.000 0.314 8 V C -0.039 175.833 176.094 -0.370 0.000 1.084 8 V CA -0.071 62.136 62.300 -0.155 0.000 0.963 8 V CB 1.620 33.377 31.823 -0.111 0.000 1.025 8 V HN 0.935 nan 8.190 nan 0.000 0.432 9 G N 1.586 109.901 108.800 -0.807 0.000 2.356 9 G HA2 0.294 4.254 3.960 -0.000 0.000 0.288 9 G HA3 0.294 4.254 3.960 -0.000 0.000 0.288 9 G C -1.328 173.228 174.900 -0.574 0.000 1.302 9 G CA -0.698 43.723 45.100 -1.132 0.000 0.887 9 G HN 1.018 nan 8.290 nan 0.000 0.521 10 L N 2.082 123.201 121.223 -0.173 0.000 2.476 10 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 10 L C -1.330 175.555 176.870 0.024 0.000 1.224 10 L CA -1.388 53.481 54.840 0.048 0.000 0.821 10 L CB 0.453 42.576 42.059 0.106 0.000 1.101 10 L HN 0.377 nan 8.230 nan 0.000 0.488 11 P HA -0.080 nan 4.420 nan 0.000 0.263 11 P C 0.654 178.046 177.300 0.153 0.000 1.175 11 P CA 1.010 64.141 63.100 0.053 0.000 0.761 11 P CB 0.560 32.266 31.700 0.010 0.000 0.794 12 G N 2.949 111.808 108.800 0.097 0.000 2.184 12 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 12 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 12 G C 1.137 176.077 174.900 0.067 0.000 0.975 12 G CA 0.615 45.768 45.100 0.089 0.000 0.642 12 G HN 0.644 nan 8.290 nan 0.000 0.536 13 S N -0.387 115.350 115.700 0.062 0.000 2.474 13 S HA 0.353 4.823 4.470 -0.000 0.000 0.235 13 S C 2.119 176.721 174.600 0.004 0.000 0.997 13 S CA 1.436 59.652 58.200 0.027 0.000 0.949 13 S CB -0.030 63.177 63.200 0.013 0.000 0.766 13 S HN 2.421 nan 8.310 nan 0.000 0.517 14 G N 2.028 110.832 108.800 0.007 0.000 2.173 14 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.174 14 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.174 14 G C 0.527 175.428 174.900 0.002 0.000 1.025 14 G CA 0.101 45.203 45.100 0.003 0.000 0.706 14 G HN 0.573 nan 8.290 nan 0.000 0.499 15 K N 0.260 120.660 120.400 -0.000 0.000 2.155 15 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 15 K C 2.442 179.045 176.600 0.004 0.000 1.052 15 K CA 1.777 58.064 56.287 -0.001 0.000 0.948 15 K CB -0.379 32.116 32.500 -0.008 0.000 0.728 15 K HN 0.573 nan 8.250 nan 0.000 0.448 16 S N 1.386 117.090 115.700 0.006 0.000 2.371 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 16 S C 2.162 176.767 174.600 0.008 0.000 1.036 16 S CA 1.070 59.274 58.200 0.006 0.000 0.965 16 S CB -0.706 62.499 63.200 0.008 0.000 0.845 16 S HN 0.220 nan 8.310 nan 0.000 0.475 17 T N 3.451 118.010 114.554 0.008 0.000 2.597 17 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 17 T C 1.658 176.364 174.700 0.010 0.000 1.053 17 T CA 1.638 63.742 62.100 0.008 0.000 1.165 17 T CB -0.430 68.441 68.868 0.005 0.000 0.863 17 T HN 0.227 nan 8.240 nan 0.000 0.427 18 I N 1.293 121.869 120.570 0.009 0.000 2.617 18 I HA 0.075 4.245 4.170 -0.000 0.000 0.256 18 I C 2.836 178.965 176.117 0.019 0.000 1.167 18 I CA 0.664 61.972 61.300 0.013 0.000 1.469 18 I CB -1.919 36.087 38.000 0.010 0.000 1.098 18 I HN 0.328 nan 8.210 nan 0.000 0.436 19 G N 0.733 109.543 108.800 0.017 0.000 2.418 19 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 19 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 19 G C 1.909 176.824 174.900 0.026 0.000 1.158 19 G CA 0.566 45.680 45.100 0.023 0.000 0.771 19 G HN 0.296 nan 8.290 nan 0.000 0.545 20 R N 0.563 121.075 120.500 0.020 0.000 2.075 20 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 20 R C 2.741 179.055 176.300 0.023 0.000 1.126 20 R CA 0.981 57.093 56.100 0.021 0.000 0.963 20 R CB -0.182 30.127 30.300 0.016 0.000 0.858 20 R HN 0.332 nan 8.270 nan 0.000 0.435 21 R N 0.368 120.881 120.500 0.021 0.000 2.090 21 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 21 R C 2.404 178.719 176.300 0.025 0.000 1.110 21 R CA 1.048 57.160 56.100 0.021 0.000 0.973 21 R CB -0.618 29.693 30.300 0.017 0.000 0.869 21 R HN 0.222 nan 8.270 nan 0.000 0.440 22 L N 0.556 121.797 121.223 0.030 0.000 2.275 22 L HA 0.024 4.364 4.340 -0.000 0.000 0.215 22 L C 1.974 178.867 176.870 0.037 0.000 1.119 22 L CA 1.614 56.475 54.840 0.035 0.000 0.790 22 L CB -0.026 42.057 42.059 0.040 0.000 0.919 22 L HN 0.122 nan 8.230 nan 0.000 0.443 23 A N -1.333 121.511 122.820 0.041 0.000 2.108 23 A HA 0.083 4.403 4.320 -0.000 0.000 0.206 23 A C 2.111 179.717 177.584 0.038 0.000 1.212 23 A CA 0.493 52.558 52.037 0.047 0.000 0.843 23 A CB -0.216 18.826 19.000 0.070 0.000 0.902 23 A HN 0.286 nan 8.150 nan 0.000 0.477 24 K N 0.780 121.200 120.400 0.032 0.000 2.077 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.213 24 K C 1.769 178.381 176.600 0.021 0.000 1.051 24 K CA 1.957 58.259 56.287 0.024 0.000 0.929 24 K CB -0.377 32.135 32.500 0.020 0.000 0.715 24 K HN 0.422 nan 8.250 nan 0.000 0.451 25 A N -0.756 122.078 122.820 0.022 0.000 2.169 25 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 25 A C 1.048 178.642 177.584 0.017 0.000 1.153 25 A CA 0.523 52.571 52.037 0.019 0.000 0.756 25 A CB -0.043 18.969 19.000 0.020 0.000 0.813 25 A HN 0.232 nan 8.150 nan 0.000 0.471 26 L N -0.208 121.027 121.223 0.020 0.000 3.062 26 L HA 0.312 4.652 4.340 -0.000 0.000 0.255 26 L C 1.141 178.019 176.870 0.013 0.000 1.274 26 L CA -0.150 54.699 54.840 0.016 0.000 1.047 26 L CB 0.037 42.108 42.059 0.020 0.000 1.402 26 L HN 0.295 nan 8.230 nan 0.000 0.550 27 G N 1.813 110.621 108.800 0.013 0.000 2.019 27 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.240 27 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.240 27 G C 0.134 175.041 174.900 0.011 0.000 0.699 27 G CA 0.923 46.030 45.100 0.012 0.000 1.045 27 G HN 0.352 nan 8.290 nan 0.000 0.365 28 V N -0.575 119.350 119.914 0.020 0.000 3.102 28 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 28 V C 0.770 176.894 176.094 0.050 0.000 1.135 28 V CA -0.582 61.729 62.300 0.019 0.000 1.022 28 V CB 1.649 33.474 31.823 0.004 0.000 1.056 28 V HN 0.938 nan 8.190 nan 0.000 0.436 29 G N 0.378 109.218 108.800 0.067 0.000 2.537 29 G HA2 0.563 4.523 3.960 -0.000 0.000 0.273 29 G HA3 0.563 4.523 3.960 -0.000 0.000 0.273 29 G C -1.002 174.030 174.900 0.221 0.000 1.189 29 G CA -0.441 44.738 45.100 0.132 0.000 0.881 29 G HN 1.138 nan 8.290 nan 0.000 0.535 30 L N 0.284 121.594 121.223 0.144 0.000 2.331 30 L HA 0.763 5.103 4.340 -0.000 0.000 0.275 30 L C -0.722 176.103 176.870 -0.074 0.000 1.022 30 L CA -0.935 53.955 54.840 0.083 0.000 0.812 30 L CB 1.898 43.974 42.059 0.029 0.000 1.257 30 L HN 0.430 nan 8.230 nan 0.000 0.435 31 L N 4.020 125.006 121.223 -0.394 0.000 2.319 31 L HA 0.482 4.821 4.340 -0.000 0.000 0.281 31 L C -1.148 175.593 176.870 -0.216 0.000 1.005 31 L CA -0.403 54.201 54.840 -0.393 0.000 0.828 31 L CB 1.065 42.689 42.059 -0.725 0.000 1.227 31 L HN 0.624 nan 8.230 nan 0.000 0.415 32 D N 2.887 123.224 120.400 -0.106 0.000 2.380 32 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 32 D C 1.354 177.631 176.300 -0.038 0.000 1.154 32 D CA 0.004 53.972 54.000 -0.053 0.000 0.859 32 D CB 1.801 42.590 40.800 -0.019 0.000 1.045 32 D HN 0.732 nan 8.370 nan 0.000 0.495 33 T N 0.597 115.130 114.554 -0.035 0.000 2.849 33 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 33 T C 1.145 175.850 174.700 0.008 0.000 1.066 33 T CA 0.901 62.983 62.100 -0.031 0.000 1.130 33 T CB 0.190 69.039 68.868 -0.031 0.000 0.864 33 T HN 0.187 nan 8.240 nan 0.000 0.481 34 D N 1.139 121.568 120.400 0.049 0.000 2.120 34 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 34 D C 2.390 178.734 176.300 0.074 0.000 0.972 34 D CA 0.792 54.857 54.000 0.109 0.000 0.837 34 D CB -0.401 40.472 40.800 0.122 0.000 0.989 34 D HN 0.341 nan 8.370 nan 0.000 0.469 35 V N 1.501 121.438 119.914 0.039 0.000 2.392 35 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 35 V C 2.484 178.587 176.094 0.014 0.000 1.059 35 V CA 1.802 64.117 62.300 0.025 0.000 1.051 35 V CB -0.969 30.860 31.823 0.011 0.000 0.658 35 V HN 0.162 nan 8.190 nan 0.000 0.455 36 A N -0.157 122.661 122.820 -0.003 0.000 1.969 36 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 36 A C 2.188 179.765 177.584 -0.011 0.000 1.169 36 A CA 1.500 53.528 52.037 -0.014 0.000 0.635 36 A CB -0.457 18.522 19.000 -0.035 0.000 0.810 36 A HN 0.525 nan 8.150 nan 0.000 0.445 37 I N -0.628 119.940 120.570 -0.005 0.000 2.353 37 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 37 I C 2.443 178.582 176.117 0.037 0.000 1.119 37 I CA 1.224 62.520 61.300 -0.007 0.000 1.417 37 I CB -0.360 37.632 38.000 -0.013 0.000 1.078 37 I HN 0.403 nan 8.210 nan 0.000 0.421 38 E N 0.412 120.649 120.200 0.062 0.000 2.072 38 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 38 E C 2.189 178.811 176.600 0.036 0.000 0.985 38 E CA 1.087 57.525 56.400 0.063 0.000 0.801 38 E CB -0.032 29.706 29.700 0.064 0.000 0.750 38 E HN 0.511 nan 8.360 nan 0.000 0.452 39 Q N 0.319 120.133 119.800 0.024 0.000 2.083 39 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 39 Q C 2.231 178.236 176.000 0.010 0.000 0.969 39 Q CA 1.128 56.940 55.803 0.015 0.000 0.838 39 Q CB 0.043 28.785 28.738 0.008 0.000 0.900 39 Q HN 0.053 nan 8.270 nan 0.000 0.436 40 R N -0.203 120.299 120.500 0.003 0.000 2.073 40 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 40 R C 2.030 178.330 176.300 0.000 0.000 1.120 40 R CA 1.883 57.980 56.100 -0.004 0.000 0.967 40 R CB -0.123 30.167 30.300 -0.017 0.000 0.862 40 R HN 0.324 nan 8.270 nan 0.000 0.436 41 T N -3.886 110.672 114.554 0.007 0.000 3.054 41 T HA 0.245 4.595 4.350 -0.000 0.000 0.259 41 T C 1.474 176.183 174.700 0.016 0.000 1.092 41 T CA 0.642 62.747 62.100 0.009 0.000 1.121 41 T CB 0.588 69.468 68.868 0.020 0.000 0.912 41 T HN 0.472 nan 8.240 nan 0.000 0.489 42 G N 2.263 111.075 108.800 0.020 0.000 2.254 42 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 42 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 42 G C 0.246 175.163 174.900 0.029 0.000 1.003 42 G CA -0.088 45.025 45.100 0.021 0.000 0.622 42 G HN 0.924 nan 8.290 nan 0.000 0.507 43 R N 0.290 120.814 120.500 0.041 0.000 2.888 43 R HA 0.791 5.131 4.340 -0.000 0.000 0.264 43 R C 0.473 176.814 176.300 0.067 0.000 1.045 43 R CA 0.004 56.133 56.100 0.048 0.000 0.962 43 R CB 1.016 31.346 30.300 0.049 0.000 1.210 43 R HN 0.625 nan 8.270 nan 0.000 0.479 44 S N -0.041 115.700 115.700 0.068 0.000 2.641 44 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 44 S C 1.375 176.052 174.600 0.129 0.000 1.257 44 S CA -0.881 57.367 58.200 0.081 0.000 0.983 44 S CB 0.430 63.664 63.200 0.055 0.000 0.990 44 S HN 0.607 nan 8.310 nan 0.000 0.572 45 I N 0.529 121.180 120.570 0.135 0.000 2.406 45 I HA -0.080 4.090 4.170 -0.000 0.000 0.249 45 I C 2.788 179.009 176.117 0.172 0.000 1.122 45 I CA 1.322 62.747 61.300 0.207 0.000 1.431 45 I CB -1.288 36.814 38.000 0.169 0.000 1.087 45 I HN 0.849 nan 8.210 nan 0.000 0.424 46 A N 0.967 123.814 122.820 0.046 0.000 1.898 46 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 46 A C 1.846 179.482 177.584 0.086 0.000 1.181 46 A CA 1.822 53.853 52.037 -0.010 0.000 0.620 46 A CB -0.524 18.458 19.000 -0.031 0.000 0.819 46 A HN 0.406 nan 8.150 nan 0.000 0.442 47 D N -0.054 120.400 120.400 0.090 0.000 2.219 47 D HA -0.069 4.570 4.640 -0.000 0.000 0.205 47 D C 1.776 178.152 176.300 0.127 0.000 0.970 47 D CA 0.958 55.012 54.000 0.091 0.000 0.851 47 D CB -0.244 40.595 40.800 0.065 0.000 0.943 47 D HN 0.552 nan 8.370 nan 0.000 0.488 48 I N -0.193 120.489 120.570 0.187 0.000 2.480 48 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 48 I C 2.055 178.243 176.117 0.119 0.000 1.124 48 I CA 0.367 61.761 61.300 0.157 0.000 1.444 48 I CB -0.139 38.004 38.000 0.238 0.000 1.098 48 I HN -0.161 nan 8.210 nan 0.000 0.428 49 F N 1.233 121.166 119.950 -0.028 0.000 2.069 49 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 49 F C 2.734 178.513 175.800 -0.035 0.000 1.113 49 F CA 1.303 59.260 58.000 -0.073 0.000 1.214 49 F CB -0.642 38.264 39.000 -0.157 0.000 0.978 49 F HN 0.020 nan 8.300 nan 0.000 0.474 50 A N -0.630 122.297 122.820 0.180 0.000 1.986 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 50 A C 2.034 179.655 177.584 0.062 0.000 1.171 50 A CA 2.476 54.570 52.037 0.096 0.000 0.640 50 A CB -1.061 17.979 19.000 0.066 0.000 0.811 50 A HN 0.433 nan 8.150 nan 0.000 0.451 51 T N -1.931 112.656 114.554 0.055 0.000 2.999 51 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 51 T C 0.705 175.416 174.700 0.017 0.000 1.012 51 T CA 0.772 62.892 62.100 0.032 0.000 1.048 51 T CB 0.139 69.027 68.868 0.033 0.000 1.020 51 T HN 0.472 nan 8.240 nan 0.000 0.478 52 D N 0.164 120.568 120.400 0.007 0.000 2.448 52 D HA 0.361 5.001 4.640 -0.000 0.000 0.256 52 D C 1.220 177.489 176.300 -0.051 0.000 1.108 52 D CA 0.683 54.673 54.000 -0.017 0.000 0.848 52 D CB 0.534 41.323 40.800 -0.018 0.000 1.281 52 D HN 0.461 nan 8.370 nan 0.000 0.509 53 G N 1.623 110.374 108.800 -0.082 0.000 2.782 53 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.228 53 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.228 53 G C 0.677 175.393 174.900 -0.306 0.000 1.372 53 G CA 0.010 45.033 45.100 -0.128 0.000 0.862 53 G HN 0.093 nan 8.290 nan 0.000 0.547 54 E N 0.212 120.253 120.200 -0.266 0.000 2.023 54 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 54 E C 2.706 179.218 176.600 -0.147 0.000 1.003 54 E CA 2.178 58.381 56.400 -0.329 0.000 0.809 54 E CB -0.229 29.417 29.700 -0.091 0.000 0.755 54 E HN 0.633 nan 8.360 nan 0.000 0.449 55 Q N 1.351 121.106 119.800 -0.076 0.000 2.082 55 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 55 Q C 1.939 177.909 176.000 -0.050 0.000 1.002 55 Q CA 2.230 58.006 55.803 -0.045 0.000 0.868 55 Q CB -0.784 27.933 28.738 -0.033 0.000 0.931 55 Q HN 0.272 nan 8.270 nan 0.000 0.414 56 E N 0.043 120.207 120.200 -0.060 0.000 2.110 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 56 E C 1.605 178.172 176.600 -0.056 0.000 0.988 56 E CA 0.950 57.316 56.400 -0.056 0.000 0.804 56 E CB -0.520 29.152 29.700 -0.047 0.000 0.745 56 E HN 0.412 nan 8.360 nan 0.000 0.458 57 F N 1.061 120.843 119.950 -0.279 0.000 2.102 57 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 57 F C 1.991 177.679 175.800 -0.186 0.000 1.105 57 F CA 1.397 59.217 58.000 -0.300 0.000 1.239 57 F CB -0.068 38.546 39.000 -0.643 0.000 0.991 57 F HN -0.058 nan 8.300 nan 0.000 0.474 58 R N 0.483 120.995 120.500 0.020 0.000 2.117 58 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 58 R C 2.374 178.582 176.300 -0.153 0.000 1.143 58 R CA 1.098 57.167 56.100 -0.051 0.000 0.968 58 R CB -1.018 29.303 30.300 0.034 0.000 0.863 58 R HN 0.294 nan 8.270 nan 0.000 0.444 59 R N 0.583 121.007 120.500 -0.126 0.000 2.090 59 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 59 R C 2.153 178.363 176.300 -0.150 0.000 1.110 59 R CA 0.872 56.906 56.100 -0.110 0.000 0.973 59 R CB -0.232 30.021 30.300 -0.079 0.000 0.869 59 R HN 0.107 nan 8.270 nan 0.000 0.440 60 I N 0.930 121.375 120.570 -0.209 0.000 2.353 60 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 60 I C 2.446 178.393 176.117 -0.283 0.000 1.119 60 I CA 1.042 62.214 61.300 -0.213 0.000 1.417 60 I CB -0.343 37.520 38.000 -0.229 0.000 1.078 60 I HN 0.215 nan 8.210 nan 0.000 0.421 61 E N 0.496 120.425 120.200 -0.452 0.000 2.038 61 E HA -0.331 4.019 4.350 -0.000 0.000 0.195 61 E C 2.116 178.591 176.600 -0.208 0.000 1.000 61 E CA 1.694 57.845 56.400 -0.416 0.000 0.803 61 E CB -0.076 29.297 29.700 -0.544 0.000 0.750 61 E HN 0.491 nan 8.360 nan 0.000 0.448 62 E N 0.667 120.774 120.200 -0.156 0.000 2.082 62 E HA -0.310 4.040 4.350 -0.000 0.000 0.215 62 E C 2.020 178.569 176.600 -0.085 0.000 1.048 62 E CA 2.167 58.508 56.400 -0.099 0.000 0.869 62 E CB -0.255 29.398 29.700 -0.078 0.000 0.773 62 E HN 0.294 nan 8.360 nan 0.000 0.466 63 D N -0.580 119.766 120.400 -0.089 0.000 2.116 63 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 63 D C 2.021 178.278 176.300 -0.071 0.000 0.998 63 D CA 1.535 55.493 54.000 -0.070 0.000 0.836 63 D CB 0.046 40.808 40.800 -0.064 0.000 0.951 63 D HN 0.172 nan 8.370 nan 0.000 0.449 64 V N 0.441 120.299 119.914 -0.095 0.000 2.626 64 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 64 V C 2.363 178.415 176.094 -0.070 0.000 1.067 64 V CA 1.008 63.259 62.300 -0.082 0.000 1.081 64 V CB 0.433 32.192 31.823 -0.107 0.000 0.686 64 V HN 0.140 nan 8.190 nan 0.000 0.468 65 V N -0.846 119.021 119.914 -0.077 0.000 3.307 65 V HA 0.052 4.172 4.120 -0.000 0.000 0.253 65 V C 2.424 178.485 176.094 -0.056 0.000 1.149 65 V CA 0.969 63.229 62.300 -0.068 0.000 1.112 65 V CB -0.311 31.468 31.823 -0.073 0.000 0.777 65 V HN 0.403 nan 8.190 nan 0.000 0.464 66 R N 0.075 120.546 120.500 -0.047 0.000 2.152 66 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 66 R C 2.224 178.519 176.300 -0.010 0.000 1.117 66 R CA 1.332 57.414 56.100 -0.029 0.000 0.981 66 R CB -0.353 29.933 30.300 -0.022 0.000 0.870 66 R HN 0.615 nan 8.270 nan 0.000 0.451 67 A N 1.007 123.819 122.820 -0.013 0.000 1.854 67 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 67 A C 2.362 179.959 177.584 0.022 0.000 1.192 67 A CA 1.458 53.498 52.037 0.004 0.000 0.611 67 A CB -0.683 18.314 19.000 -0.005 0.000 0.832 67 A HN 0.348 nan 8.150 nan 0.000 0.442 68 A N -0.077 122.748 122.820 0.008 0.000 1.892 68 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 68 A C 1.895 179.520 177.584 0.069 0.000 1.188 68 A CA 1.672 53.730 52.037 0.035 0.000 0.631 68 A CB -0.859 18.128 19.000 -0.021 0.000 0.822 68 A HN 0.491 nan 8.150 nan 0.000 0.447 69 L N -1.244 119.990 121.223 0.018 0.000 2.784 69 L HA -0.023 4.317 4.340 -0.000 0.000 0.247 69 L C 1.981 178.960 176.870 0.182 0.000 1.162 69 L CA 0.512 55.383 54.840 0.052 0.000 0.881 69 L CB -0.275 41.696 42.059 -0.147 0.000 1.032 69 L HN 0.510 nan 8.230 nan 0.000 0.446 70 A N -0.678 122.211 122.820 0.115 0.000 1.895 70 A HA 0.091 4.411 4.320 -0.000 0.000 0.198 70 A C 0.967 178.595 177.584 0.073 0.000 1.709 70 A CA 0.374 52.466 52.037 0.092 0.000 1.194 70 A CB 0.341 19.377 19.000 0.060 0.000 1.260 70 A HN 0.412 nan 8.150 nan 0.000 0.441 71 D N -1.602 118.845 120.400 0.079 0.000 2.540 71 D HA 0.263 4.903 4.640 -0.000 0.000 0.229 71 D C 0.078 176.435 176.300 0.095 0.000 1.250 71 D CA -0.055 53.985 54.000 0.067 0.000 0.817 71 D CB -0.491 40.338 40.800 0.048 0.000 1.060 71 D HN 0.486 nan 8.370 nan 0.000 0.508 72 H N -0.170 118.917 119.070 0.029 0.000 2.469 72 H HA 0.491 5.047 4.556 -0.000 0.000 0.342 72 H C -0.450 174.902 175.328 0.039 0.000 1.115 72 H CA -0.466 55.597 56.048 0.026 0.000 1.204 72 H CB 1.719 31.493 29.762 0.019 0.000 1.492 72 H HN -0.281 nan 8.280 nan 0.000 0.499 73 D N 2.128 122.270 120.400 -0.430 0.000 2.473 73 D HA 0.143 4.783 4.640 -0.000 0.000 0.242 73 D C 1.566 177.670 176.300 -0.326 0.000 1.106 73 D CA 0.669 54.528 54.000 -0.236 0.000 0.854 73 D CB 0.377 41.074 40.800 -0.171 0.000 1.192 73 D HN 0.735 nan 8.370 nan 0.000 0.503 74 G N 0.768 109.061 108.800 -0.845 0.000 2.326 74 G HA2 0.180 4.140 3.960 -0.000 0.000 0.232 74 G HA3 0.180 4.140 3.960 -0.000 0.000 0.232 74 G C 0.103 175.098 174.900 0.159 0.000 1.559 74 G CA 0.178 45.065 45.100 -0.355 0.000 1.031 74 G HN 0.053 nan 8.290 nan 0.000 0.498 75 V N -0.103 120.075 119.914 0.441 0.000 2.680 75 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 75 V C -0.806 175.381 176.094 0.154 0.000 1.052 75 V CA -0.572 61.870 62.300 0.235 0.000 0.908 75 V CB 1.629 33.535 31.823 0.139 0.000 1.001 75 V HN 0.589 nan 8.190 nan 0.000 0.431 76 L N 4.380 125.644 121.223 0.069 0.000 2.439 76 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 76 L C -0.101 176.763 176.870 -0.010 0.000 0.972 76 L CA -0.029 54.788 54.840 -0.037 0.000 0.836 76 L CB 2.186 44.240 42.059 -0.008 0.000 1.255 76 L HN 0.737 nan 8.230 nan 0.000 0.404 77 S N 4.778 120.457 115.700 -0.034 0.000 2.433 77 S HA 0.700 5.170 4.470 -0.000 0.000 0.310 77 S C -0.620 173.970 174.600 -0.017 0.000 1.097 77 S CA -0.695 57.496 58.200 -0.015 0.000 1.103 77 S CB 1.333 64.528 63.200 -0.008 0.000 0.992 77 S HN 0.652 nan 8.310 nan 0.000 0.469 78 L N 3.899 125.118 121.223 -0.007 0.000 2.312 78 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 78 L C 0.798 177.688 176.870 0.034 0.000 1.070 78 L CA 0.144 54.987 54.840 0.005 0.000 0.805 78 L CB 0.862 42.925 42.059 0.006 0.000 1.174 78 L HN 0.983 nan 8.230 nan 0.000 0.434 79 G N 3.227 112.062 108.800 0.058 0.000 2.272 79 G HA2 0.264 4.224 3.960 -0.000 0.000 0.247 79 G HA3 0.264 4.224 3.960 -0.000 0.000 0.247 79 G C 1.045 176.024 174.900 0.132 0.000 1.272 79 G CA 0.139 45.306 45.100 0.112 0.000 0.921 79 G HN 1.102 nan 8.290 nan 0.000 0.495 80 G N 2.555 111.428 108.800 0.121 0.000 2.817 80 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 80 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 80 G C 1.352 176.372 174.900 0.200 0.000 1.115 80 G CA 1.402 46.593 45.100 0.152 0.000 0.750 80 G HN 1.335 nan 8.290 nan 0.000 0.637 81 G N -0.818 108.081 108.800 0.165 0.000 3.805 81 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 81 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 81 G C 1.123 176.088 174.900 0.109 0.000 1.077 81 G CA 1.051 46.221 45.100 0.116 0.000 0.852 81 G HN 0.645 nan 8.290 nan 0.000 0.531 82 A N 0.371 123.256 122.820 0.109 0.000 2.021 82 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 82 A C 2.488 180.081 177.584 0.015 0.000 1.163 82 A CA 1.419 53.491 52.037 0.059 0.000 0.676 82 A CB -0.360 18.663 19.000 0.038 0.000 0.818 82 A HN 0.859 nan 8.150 nan 0.000 0.453 83 V N -0.918 119.002 119.914 0.010 0.000 2.828 83 V HA -0.208 3.912 4.120 -0.000 0.000 0.260 83 V C 2.268 178.313 176.094 -0.082 0.000 1.101 83 V CA 2.487 64.756 62.300 -0.052 0.000 1.123 83 V CB -2.221 29.544 31.823 -0.097 0.000 0.704 83 V HN 0.672 nan 8.190 nan 0.000 0.493 84 T N -1.625 112.894 114.554 -0.060 0.000 2.904 84 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 84 T C 1.168 175.847 174.700 -0.034 0.000 1.059 84 T CA 1.000 63.066 62.100 -0.056 0.000 1.137 84 T CB -0.747 68.103 68.868 -0.031 0.000 0.879 84 T HN 0.528 nan 8.240 nan 0.000 0.467 85 S N 4.188 119.877 115.700 -0.019 0.000 2.507 85 S HA 0.179 4.649 4.470 -0.000 0.000 0.299 85 S C -1.325 173.258 174.600 -0.029 0.000 1.214 85 S CA -1.015 57.172 58.200 -0.023 0.000 1.137 85 S CB 0.989 64.175 63.200 -0.023 0.000 1.009 85 S HN 0.417 nan 8.310 nan 0.000 0.512 86 P HA -0.153 nan 4.420 nan 0.000 0.217 86 P C 1.666 178.953 177.300 -0.022 0.000 1.148 86 P CA 1.200 64.284 63.100 -0.026 0.000 0.828 86 P CB -0.129 31.558 31.700 -0.023 0.000 0.783 87 G N 0.003 108.790 108.800 -0.023 0.000 2.442 87 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 87 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 87 G C 1.679 176.566 174.900 -0.022 0.000 1.141 87 G CA 0.789 45.877 45.100 -0.021 0.000 0.763 87 G HN 0.192 nan 8.290 nan 0.000 0.554 88 V N 0.539 120.436 119.914 -0.029 0.000 2.229 88 V HA -0.127 3.993 4.120 -0.000 0.000 0.243 88 V C 2.789 178.866 176.094 -0.028 0.000 1.042 88 V CA 1.847 64.126 62.300 -0.034 0.000 1.000 88 V CB -0.609 31.192 31.823 -0.035 0.000 0.637 88 V HN 0.284 nan 8.190 nan 0.000 0.446 89 R N -0.117 120.367 120.500 -0.026 0.000 2.198 89 R HA -0.291 4.049 4.340 -0.000 0.000 0.258 89 R C 2.195 178.492 176.300 -0.006 0.000 1.173 89 R CA 1.737 57.825 56.100 -0.020 0.000 0.991 89 R CB -0.547 29.736 30.300 -0.027 0.000 0.879 89 R HN 0.607 nan 8.270 nan 0.000 0.460 90 A N 0.490 123.307 122.820 -0.004 0.000 1.861 90 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 90 A C 2.272 179.870 177.584 0.023 0.000 1.199 90 A CA 1.001 53.043 52.037 0.008 0.000 0.613 90 A CB -0.525 18.477 19.000 0.003 0.000 0.846 90 A HN 0.349 nan 8.150 nan 0.000 0.446 91 A N -0.376 122.454 122.820 0.017 0.000 2.131 91 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 91 A C 1.993 179.610 177.584 0.055 0.000 1.158 91 A CA 1.232 53.294 52.037 0.043 0.000 0.665 91 A CB -0.645 18.368 19.000 0.022 0.000 0.795 91 A HN 0.479 nan 8.150 nan 0.000 0.460 92 L N -0.679 120.547 121.223 0.006 0.000 2.362 92 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 92 L C 1.663 178.638 176.870 0.175 0.000 1.134 92 L CA 0.174 55.010 54.840 -0.007 0.000 0.807 92 L CB -0.423 41.618 42.059 -0.030 0.000 0.927 92 L HN 0.429 nan 8.230 nan 0.000 0.447 93 A N 0.183 123.092 122.820 0.150 0.000 2.505 93 A HA 0.365 4.685 4.320 -0.000 0.000 0.271 93 A C 1.353 179.015 177.584 0.130 0.000 1.112 93 A CA 0.681 52.791 52.037 0.122 0.000 0.781 93 A CB -0.559 18.484 19.000 0.071 0.000 1.059 93 A HN 0.577 nan 8.150 nan 0.000 0.508 94 G N 2.137 110.998 108.800 0.103 0.000 2.175 94 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 94 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 94 G C 0.239 175.102 174.900 -0.061 0.000 0.982 94 G CA 0.312 45.425 45.100 0.022 0.000 0.641 94 G HN 1.041 nan 8.290 nan 0.000 0.527 95 H N 0.726 119.810 119.070 0.024 0.000 2.745 95 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 95 H C 0.295 175.643 175.328 0.034 0.000 1.226 95 H CA 0.834 56.900 56.048 0.029 0.000 1.435 95 H CB 0.405 30.187 29.762 0.033 0.000 1.461 95 H HN 0.142 nan 8.280 nan 0.000 0.616 96 T N 2.687 117.341 114.554 0.167 0.000 2.978 96 T HA 0.167 4.517 4.350 -0.000 0.000 0.278 96 T C 0.369 175.138 174.700 0.114 0.000 0.945 96 T CA -0.502 61.666 62.100 0.114 0.000 1.070 96 T CB -0.673 68.246 68.868 0.085 0.000 0.948 96 T HN 0.224 nan 8.240 nan 0.000 0.617 97 V N 4.741 124.719 119.914 0.107 0.000 2.334 97 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 97 V C 0.413 176.570 176.094 0.105 0.000 1.040 97 V CA -0.812 61.544 62.300 0.093 0.000 0.866 97 V CB 0.805 32.676 31.823 0.080 0.000 1.019 97 V HN 0.608 nan 8.190 nan 0.000 0.468 98 V N 5.868 125.843 119.914 0.101 0.000 2.465 98 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 98 V C -0.484 175.701 176.094 0.152 0.000 1.045 98 V CA -0.604 61.767 62.300 0.117 0.000 0.938 98 V CB 1.204 33.082 31.823 0.091 0.000 0.986 98 V HN 0.752 nan 8.190 nan 0.000 0.467 99 Y N 5.887 126.180 120.300 -0.012 0.000 2.328 99 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 99 Y C -0.494 175.358 175.900 -0.081 0.000 0.960 99 Y CA -2.071 55.991 58.100 -0.064 0.000 1.134 99 Y CB 1.335 39.783 38.460 -0.021 0.000 1.166 99 Y HN 0.545 nan 8.280 nan 0.000 0.464 100 L N 7.598 128.893 121.223 0.120 0.000 2.385 100 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 100 L C 0.479 177.204 176.870 -0.242 0.000 1.125 100 L CA -0.245 54.544 54.840 -0.085 0.000 0.890 100 L CB -0.154 41.889 42.059 -0.026 0.000 1.251 100 L HN 0.641 nan 8.230 nan 0.000 0.445 101 E N 4.260 124.143 120.200 -0.528 0.000 2.349 101 E HA 0.551 4.901 4.350 -0.000 0.000 0.262 101 E C -0.553 175.936 176.600 -0.184 0.000 1.088 101 E CA -0.731 55.365 56.400 -0.506 0.000 0.899 101 E CB 2.512 31.750 29.700 -0.770 0.000 1.044 101 E HN 0.310 nan 8.360 nan 0.000 0.420 102 I N 2.438 122.970 120.570 -0.063 0.000 2.702 102 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 102 I C -0.002 176.150 176.117 0.059 0.000 1.342 102 I CA -0.156 61.148 61.300 0.007 0.000 1.063 102 I CB 1.946 39.969 38.000 0.038 0.000 1.331 102 I HN 0.915 nan 8.210 nan 0.000 0.427 103 S N 6.197 121.912 115.700 0.024 0.000 2.650 103 S HA 0.410 4.880 4.470 -0.000 0.000 0.251 103 S C 1.250 175.883 174.600 0.055 0.000 1.325 103 S CA 0.499 58.720 58.200 0.035 0.000 0.967 103 S CB 0.872 64.071 63.200 -0.002 0.000 1.000 103 S HN 0.757 nan 8.310 nan 0.000 0.584 104 A N 0.655 123.493 122.820 0.028 0.000 1.862 104 A HA 0.448 4.768 4.320 -0.000 0.000 0.211 104 A C 2.490 179.942 177.584 -0.221 0.000 1.220 104 A CA 1.193 53.221 52.037 -0.014 0.000 0.616 104 A CB -1.738 17.278 19.000 0.028 0.000 0.878 104 A HN 1.363 nan 8.150 nan 0.000 0.453 105 A N -0.215 122.520 122.820 -0.142 0.000 1.908 105 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 105 A C 1.950 179.435 177.584 -0.165 0.000 1.181 105 A CA 2.371 54.316 52.037 -0.153 0.000 0.627 105 A CB -0.549 18.400 19.000 -0.085 0.000 0.818 105 A HN 0.516 nan 8.150 nan 0.000 0.445 106 E N -0.069 120.059 120.200 -0.120 0.000 2.077 106 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 106 E C 2.026 178.545 176.600 -0.136 0.000 0.989 106 E CA 1.631 57.970 56.400 -0.101 0.000 0.800 106 E CB -0.822 28.844 29.700 -0.057 0.000 0.746 106 E HN 0.423 nan 8.360 nan 0.000 0.452 107 G N -0.029 108.660 108.800 -0.186 0.000 2.402 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 107 G C 1.768 176.479 174.900 -0.316 0.000 1.162 107 G CA 0.947 45.963 45.100 -0.140 0.000 0.777 107 G HN 0.243 nan 8.290 nan 0.000 0.539 108 V N 0.889 120.312 119.914 -0.819 0.000 2.252 108 V HA -0.330 3.790 4.120 -0.000 0.000 0.255 108 V C 2.947 178.915 176.094 -0.210 0.000 1.071 108 V CA 2.597 64.562 62.300 -0.558 0.000 1.050 108 V CB -0.458 31.044 31.823 -0.536 0.000 0.654 108 V HN 0.333 nan 8.190 nan 0.000 0.448 109 R N -1.187 119.209 120.500 -0.172 0.000 2.193 109 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 109 R C 2.379 178.643 176.300 -0.060 0.000 1.055 109 R CA 0.623 56.667 56.100 -0.093 0.000 0.995 109 R CB -0.190 30.063 30.300 -0.079 0.000 0.893 109 R HN 0.364 nan 8.270 nan 0.000 0.459 110 R N 0.791 121.257 120.500 -0.058 0.000 2.310 110 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 110 R C -0.288 176.011 176.300 -0.001 0.000 0.933 110 R CA 0.840 56.926 56.100 -0.023 0.000 1.054 110 R CB 0.470 30.761 30.300 -0.016 0.000 0.985 110 R HN 0.091 nan 8.270 nan 0.000 0.489 111 T N -3.067 111.489 114.554 0.003 0.000 3.149 111 T HA 0.418 4.768 4.350 -0.000 0.000 0.373 111 T C 0.592 175.296 174.700 0.006 0.000 1.364 111 T CA -0.722 61.392 62.100 0.024 0.000 1.110 111 T CB 1.572 70.483 68.868 0.071 0.000 1.127 111 T HN 0.107 nan 8.240 nan 0.000 0.576 112 G N 1.283 110.082 108.800 -0.002 0.000 2.739 112 G HA2 0.336 4.296 3.960 -0.000 0.000 0.200 112 G HA3 0.336 4.296 3.960 -0.000 0.000 0.200 112 G C 1.201 176.095 174.900 -0.008 0.000 1.069 112 G CA -0.108 44.987 45.100 -0.008 0.000 0.768 112 G HN 0.809 nan 8.290 nan 0.000 0.565 113 G N 1.026 109.822 108.800 -0.007 0.000 3.297 113 G HA2 0.013 3.973 3.960 -0.000 0.000 0.225 113 G HA3 0.013 3.973 3.960 -0.000 0.000 0.225 113 G C 0.491 175.384 174.900 -0.011 0.000 1.171 113 G CA -0.217 44.879 45.100 -0.008 0.000 1.652 113 G HN 0.519 nan 8.290 nan 0.000 0.564 114 N N 0.334 119.027 118.700 -0.012 0.000 2.799 114 N HA -0.271 4.469 4.740 -0.000 0.000 0.272 114 N C 1.768 177.268 175.510 -0.017 0.000 0.992 114 N CA 0.342 53.384 53.050 -0.013 0.000 0.878 114 N CB -0.373 38.104 38.487 -0.016 0.000 0.934 114 N HN 0.611 nan 8.380 nan 0.000 0.591 115 T N -1.490 113.057 114.554 -0.013 0.000 3.716 115 T HA -0.275 4.075 4.350 -0.000 0.000 0.238 115 T C 1.325 176.007 174.700 -0.030 0.000 1.202 115 T CA 1.896 63.986 62.100 -0.018 0.000 1.468 115 T CB -0.540 nan 68.868 nan 0.000 0.583 115 T HN 0.388 nan 8.240 nan 0.000 0.706 116 V N -1.987 117.903 119.914 -0.040 0.000 0.674 116 V HA -0.318 3.801 4.120 -0.000 0.000 0.092 116 V C 0.891 176.924 176.094 -0.102 0.000 1.037 116 V CA 1.277 63.541 62.300 -0.061 0.000 3.152 116 V CB -1.365 30.427 31.823 -0.051 0.000 0.332 116 V HN 1.149 nan 8.190 nan 0.000 0.304 117 R N 0.149 120.568 120.500 -0.135 0.000 2.381 117 R HA -0.187 4.153 4.340 -0.000 0.000 0.314 117 R C -2.225 173.918 176.300 -0.261 0.000 1.073 117 R CA 0.542 56.529 56.100 -0.189 0.000 0.953 117 R CB -0.719 29.517 30.300 -0.107 0.000 2.657 117 R HN 0.602 nan 8.270 nan 0.000 0.507 118 P HA -0.089 nan 4.420 nan 0.000 0.217 118 P C 1.119 178.179 177.300 -0.400 0.000 1.154 118 P CA 0.835 63.629 63.100 -0.510 0.000 0.841 118 P CB 0.200 31.289 31.700 -1.018 0.000 0.790 119 L N -1.468 119.488 121.223 -0.445 0.000 2.201 119 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 119 L C 2.093 178.881 176.870 -0.137 0.000 1.105 119 L CA 1.150 55.856 54.840 -0.224 0.000 0.775 119 L CB -0.603 41.345 42.059 -0.186 0.000 0.913 119 L HN -0.038 nan 8.230 nan 0.000 0.440 120 L N -0.427 120.714 121.223 -0.136 0.000 2.616 120 L HA 0.279 4.619 4.340 -0.000 0.000 0.229 120 L C 1.180 178.018 176.870 -0.052 0.000 1.110 120 L CA -0.496 54.310 54.840 -0.058 0.000 0.884 120 L CB -0.124 41.925 42.059 -0.016 0.000 1.115 120 L HN 0.109 nan 8.230 nan 0.000 0.481 121 A N 0.920 123.683 122.820 -0.096 0.000 2.550 121 A HA -0.019 4.301 4.320 -0.000 0.000 0.273 121 A C 1.526 179.086 177.584 -0.039 0.000 1.017 121 A CA 0.765 52.758 52.037 -0.074 0.000 0.910 121 A CB -0.411 18.538 19.000 -0.086 0.000 0.891 121 A HN 0.480 nan 8.150 nan 0.000 0.507 122 G N 4.110 112.896 108.800 -0.024 0.000 2.843 122 G HA2 0.071 4.031 3.960 -0.000 0.000 0.205 122 G HA3 0.071 4.031 3.960 -0.000 0.000 0.205 122 G C -0.228 174.668 174.900 -0.008 0.000 1.160 122 G CA 0.484 45.579 45.100 -0.008 0.000 0.819 122 G HN 0.722 nan 8.290 nan 0.000 0.516 123 P HA -0.189 nan 4.420 nan 0.000 0.227 123 P C 0.297 177.596 177.300 -0.002 0.000 1.154 123 P CA 2.108 65.203 63.100 -0.008 0.000 0.879 123 P CB 0.209 31.903 31.700 -0.010 0.000 0.779 124 D N -3.127 117.274 120.400 0.001 0.000 2.484 124 D HA 0.072 4.712 4.640 -0.000 0.000 0.223 124 D C 0.633 176.943 176.300 0.018 0.000 1.350 124 D CA -0.391 53.613 54.000 0.007 0.000 0.940 124 D CB -0.066 40.738 40.800 0.006 0.000 1.525 124 D HN -0.212 nan 8.370 nan 0.000 0.504 125 R N 2.097 122.609 120.500 0.020 0.000 2.057 125 R HA 0.217 4.557 4.340 -0.000 0.000 0.224 125 R C 1.919 178.262 176.300 0.072 0.000 1.136 125 R CA 1.341 57.464 56.100 0.038 0.000 0.968 125 R CB -0.036 30.281 30.300 0.028 0.000 0.863 125 R HN 0.315 nan 8.270 nan 0.000 0.433 126 A N 0.992 123.841 122.820 0.048 0.000 1.908 126 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 126 A C 1.912 179.552 177.584 0.093 0.000 1.181 126 A CA 1.833 53.905 52.037 0.058 0.000 0.627 126 A CB -0.648 18.348 19.000 -0.007 0.000 0.818 126 A HN 0.524 nan 8.150 nan 0.000 0.445 127 E N -0.217 120.018 120.200 0.058 0.000 2.136 127 E HA -0.274 4.076 4.350 -0.000 0.000 0.208 127 E C 1.998 178.640 176.600 0.069 0.000 1.035 127 E CA 2.286 58.718 56.400 0.053 0.000 0.838 127 E CB -0.133 29.586 29.700 0.032 0.000 0.748 127 E HN 0.664 nan 8.360 nan 0.000 0.459 128 K N -1.483 118.961 120.400 0.075 0.000 2.076 128 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 128 K C 2.109 178.737 176.600 0.047 0.000 1.051 128 K CA 1.009 57.325 56.287 0.049 0.000 0.949 128 K CB -0.263 32.255 32.500 0.031 0.000 0.726 128 K HN 0.167 nan 8.250 nan 0.000 0.443 129 Y N 1.979 122.277 120.300 -0.003 0.000 2.114 129 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 129 Y C 1.976 177.887 175.900 0.019 0.000 1.143 129 Y CA 1.587 59.691 58.100 0.007 0.000 1.135 129 Y CB -0.072 38.389 38.460 0.003 0.000 0.980 129 Y HN -0.090 nan 8.280 nan 0.000 0.499 130 R N -0.304 120.434 120.500 0.397 0.000 2.120 130 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 130 R C 2.315 178.671 176.300 0.094 0.000 1.123 130 R CA 1.103 57.353 56.100 0.250 0.000 0.975 130 R CB -0.531 29.866 30.300 0.162 0.000 0.866 130 R HN 0.417 nan 8.270 nan 0.000 0.446 131 A N 0.413 123.264 122.820 0.050 0.000 2.119 131 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 131 A C 1.901 179.467 177.584 -0.030 0.000 1.152 131 A CA 0.536 52.580 52.037 0.011 0.000 0.708 131 A CB -0.027 18.978 19.000 0.008 0.000 0.805 131 A HN 0.206 nan 8.150 nan 0.000 0.460 132 L N -1.224 119.951 121.223 -0.081 0.000 2.249 132 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 132 L C 2.300 179.092 176.870 -0.129 0.000 1.090 132 L CA 1.320 56.083 54.840 -0.129 0.000 0.802 132 L CB -0.305 41.635 42.059 -0.199 0.000 0.947 132 L HN 0.499 nan 8.230 nan 0.000 0.453 133 M N -0.737 118.791 119.600 -0.121 0.000 2.080 133 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 133 M C 2.172 178.483 176.300 0.020 0.000 1.068 133 M CA 2.178 57.479 55.300 0.002 0.000 1.109 133 M CB -0.206 32.466 32.600 0.120 0.000 1.342 133 M HN 0.329 nan 8.290 nan 0.000 0.405 134 A N 0.772 123.600 122.820 0.014 0.000 1.908 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 134 A C 2.025 179.590 177.584 -0.032 0.000 1.181 134 A CA 2.161 54.200 52.037 0.003 0.000 0.627 134 A CB -0.683 18.323 19.000 0.009 0.000 0.818 134 A HN 0.655 nan 8.150 nan 0.000 0.445 135 K N -1.107 119.261 120.400 -0.053 0.000 2.288 135 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 135 K C 1.865 178.376 176.600 -0.149 0.000 1.048 135 K CA 0.955 57.194 56.287 -0.081 0.000 0.956 135 K CB -0.008 32.447 32.500 -0.075 0.000 0.746 135 K HN 0.394 nan 8.250 nan 0.000 0.461 136 R N -0.592 119.799 120.500 -0.182 0.000 2.316 136 R HA 0.209 4.549 4.340 -0.000 0.000 0.201 136 R C 2.048 178.028 176.300 -0.533 0.000 0.888 136 R CA 0.515 56.361 56.100 -0.423 0.000 1.041 136 R CB 0.287 30.353 30.300 -0.390 0.000 1.115 136 R HN 0.048 nan 8.270 nan 0.000 0.559 137 A N 2.452 125.192 122.820 -0.132 0.000 1.969 137 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 137 A C -0.627 176.960 177.584 0.005 0.000 1.169 137 A CA 0.864 52.951 52.037 0.083 0.000 0.635 137 A CB -0.972 18.173 19.000 0.241 0.000 0.810 137 A HN 0.091 nan 8.150 nan 0.000 0.445 138 P HA -0.126 nan 4.420 nan 0.000 0.215 138 P C 1.295 178.527 177.300 -0.113 0.000 1.153 138 P CA 0.882 63.952 63.100 -0.050 0.000 0.853 138 P CB -0.113 31.553 31.700 -0.057 0.000 0.788 139 L N -3.180 117.897 121.223 -0.243 0.000 2.217 139 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 139 L C 2.215 178.886 176.870 -0.332 0.000 1.107 139 L CA 1.185 55.852 54.840 -0.288 0.000 0.783 139 L CB -0.918 40.933 42.059 -0.346 0.000 0.919 139 L HN -0.001 nan 8.230 nan 0.000 0.442 140 Y N -0.155 119.977 120.300 -0.280 0.000 2.243 140 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 140 Y C 2.671 178.360 175.900 -0.352 0.000 1.124 140 Y CA 0.378 58.170 58.100 -0.513 0.000 1.159 140 Y CB -0.530 37.161 38.460 -1.281 0.000 1.008 140 Y HN -0.051 nan 8.280 nan 0.000 0.527 141 R N 0.230 120.725 120.500 -0.008 0.000 2.139 141 R HA -0.230 4.110 4.340 -0.000 0.000 0.243 141 R C 2.282 178.634 176.300 0.088 0.000 1.145 141 R CA 1.798 57.994 56.100 0.161 0.000 0.976 141 R CB -0.307 30.095 30.300 0.170 0.000 0.866 141 R HN 0.318 nan 8.270 nan 0.000 0.449 142 R N 0.891 121.403 120.500 0.020 0.000 2.062 142 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 142 R C 2.050 178.363 176.300 0.021 0.000 1.125 142 R CA 1.468 57.575 56.100 0.011 0.000 0.966 142 R CB 0.006 30.295 30.300 -0.019 0.000 0.861 142 R HN 0.210 nan 8.270 nan 0.000 0.433 143 V N -1.697 118.223 119.914 0.010 0.000 3.541 143 V HA 0.406 4.526 4.120 -0.000 0.000 0.267 143 V C 0.636 176.763 176.094 0.055 0.000 1.213 143 V CA 0.266 62.581 62.300 0.025 0.000 1.149 143 V CB -0.280 31.550 31.823 0.011 0.000 0.822 143 V HN 0.281 nan 8.190 nan 0.000 0.462 144 A N 1.323 124.190 122.820 0.078 0.000 2.274 144 A HA 0.534 4.854 4.320 -0.000 0.000 0.309 144 A C 1.405 179.058 177.584 0.115 0.000 1.226 144 A CA 0.366 52.474 52.037 0.118 0.000 0.853 144 A CB 0.825 19.949 19.000 0.205 0.000 1.146 144 A HN 0.606 nan 8.150 nan 0.000 0.518 145 T N 0.493 115.109 114.554 0.102 0.000 2.929 145 T HA 0.052 4.402 4.350 -0.000 0.000 0.271 145 T C 0.537 175.298 174.700 0.101 0.000 1.085 145 T CA 1.363 63.518 62.100 0.092 0.000 1.125 145 T CB -0.572 68.344 68.868 0.080 0.000 0.874 145 T HN 0.600 nan 8.240 nan 0.000 0.494 146 M N 0.583 120.259 119.600 0.126 0.000 2.365 146 M HA 0.463 4.943 4.480 -0.000 0.000 0.288 146 M C -1.622 174.755 176.300 0.128 0.000 1.152 146 M CA -0.740 54.631 55.300 0.118 0.000 0.948 146 M CB 2.858 35.525 32.600 0.112 0.000 1.729 146 M HN -0.020 nan 8.290 nan 0.000 0.487 147 R N 1.504 122.050 120.500 0.076 0.000 2.532 147 R HA 0.854 5.194 4.340 -0.000 0.000 0.297 147 R C -1.451 174.782 176.300 -0.112 0.000 0.984 147 R CA -1.001 55.083 56.100 -0.027 0.000 0.884 147 R CB 2.647 32.942 30.300 -0.008 0.000 1.182 147 R HN 0.468 nan 8.270 nan 0.000 0.442 148 V N 1.845 121.615 119.914 -0.239 0.000 2.532 148 V HA 0.115 4.235 4.120 -0.000 0.000 0.294 148 V C -0.772 175.145 176.094 -0.295 0.000 1.036 148 V CA -0.906 61.221 62.300 -0.289 0.000 0.876 148 V CB 1.915 33.577 31.823 -0.267 0.000 1.012 148 V HN 0.690 nan 8.190 nan 0.000 0.432 149 D N 3.348 123.596 120.400 -0.254 0.000 2.401 149 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 149 D C 1.291 177.486 176.300 -0.175 0.000 1.192 149 D CA 0.402 54.283 54.000 -0.197 0.000 0.885 149 D CB 1.730 42.447 40.800 -0.138 0.000 1.147 149 D HN 0.754 nan 8.370 nan 0.000 0.478 150 T N 0.150 114.619 114.554 -0.141 0.000 3.086 150 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 150 T C 1.366 176.023 174.700 -0.071 0.000 1.074 150 T CA -0.241 61.800 62.100 -0.098 0.000 0.988 150 T CB 0.012 68.836 68.868 -0.073 0.000 0.988 150 T HN 0.303 nan 8.240 nan 0.000 0.530 151 N N 1.904 120.562 118.700 -0.070 0.000 2.028 151 N HA -0.048 4.692 4.740 -0.000 0.000 0.194 151 N C 1.920 177.404 175.510 -0.043 0.000 1.050 151 N CA 1.001 54.022 53.050 -0.049 0.000 0.848 151 N CB -0.004 38.458 38.487 -0.043 0.000 1.038 151 N HN 0.273 nan 8.380 nan 0.000 0.423 152 R N 1.103 121.577 120.500 -0.044 0.000 2.254 152 R HA 0.130 4.470 4.340 -0.000 0.000 0.195 152 R C 0.500 176.781 176.300 -0.032 0.000 0.957 152 R CA 0.064 56.144 56.100 -0.033 0.000 1.024 152 R CB 0.263 30.545 30.300 -0.030 0.000 0.952 152 R HN 0.348 nan 8.270 nan 0.000 0.484 153 R N 2.130 122.605 120.500 -0.041 0.000 2.615 153 R HA 0.132 4.472 4.340 -0.000 0.000 0.270 153 R C -0.091 176.193 176.300 -0.026 0.000 1.081 153 R CA -0.502 55.578 56.100 -0.034 0.000 1.154 153 R CB 0.092 30.365 30.300 -0.044 0.000 1.063 153 R HN 0.024 nan 8.270 nan 0.000 0.519 154 N N 0.456 119.146 118.700 -0.016 0.000 2.404 154 N HA 0.309 5.049 4.740 -0.000 0.000 0.297 154 N C -2.544 172.962 175.510 -0.007 0.000 1.163 154 N CA -2.208 50.836 53.050 -0.011 0.000 0.864 154 N CB 1.049 39.532 38.487 -0.006 0.000 1.247 154 N HN 0.071 nan 8.380 nan 0.000 0.510 155 P HA -0.093 nan 4.420 nan 0.000 0.215 155 P C 1.404 178.708 177.300 0.007 0.000 1.157 155 P CA 2.107 65.207 63.100 -0.000 0.000 0.868 155 P CB -0.186 31.515 31.700 0.001 0.000 0.788 156 G N 0.490 109.295 108.800 0.008 0.000 2.681 156 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.220 156 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.220 156 G C 1.703 176.615 174.900 0.020 0.000 1.210 156 G CA 1.679 46.787 45.100 0.013 0.000 0.783 156 G HN 0.365 nan 8.290 nan 0.000 0.609 157 A N -0.583 122.247 122.820 0.017 0.000 1.978 157 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 157 A C 2.593 180.205 177.584 0.046 0.000 1.170 157 A CA 2.162 54.216 52.037 0.030 0.000 0.636 157 A CB -0.501 18.510 19.000 0.019 0.000 0.810 157 A HN 0.397 nan 8.150 nan 0.000 0.448 158 V N -0.624 119.303 119.914 0.022 0.000 2.591 158 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 158 V C 2.488 178.614 176.094 0.053 0.000 1.053 158 V CA 1.550 63.858 62.300 0.014 0.000 1.068 158 V CB -0.215 31.596 31.823 -0.018 0.000 0.689 158 V HN 0.388 nan 8.190 nan 0.000 0.462 159 V N 0.052 119.992 119.914 0.043 0.000 2.358 159 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 159 V C 2.527 178.653 176.094 0.053 0.000 1.047 159 V CA 1.849 64.176 62.300 0.045 0.000 1.035 159 V CB -0.780 31.061 31.823 0.030 0.000 0.658 159 V HN 0.452 nan 8.190 nan 0.000 0.452 160 R N -0.286 120.244 120.500 0.052 0.000 2.075 160 R HA -0.186 4.154 4.340 -0.000 0.000 0.230 160 R C 2.380 178.719 176.300 0.065 0.000 1.140 160 R CA 2.042 58.170 56.100 0.047 0.000 0.928 160 R CB -0.812 29.508 30.300 0.034 0.000 0.834 160 R HN 0.701 nan 8.270 nan 0.000 0.429 161 H N 0.589 119.658 119.070 -0.001 0.000 2.325 161 H HA -0.185 4.371 4.556 -0.000 0.000 0.293 161 H C 1.953 177.282 175.328 0.002 0.000 1.106 161 H CA 2.196 58.243 56.048 -0.002 0.000 1.247 161 H CB -0.127 29.631 29.762 -0.007 0.000 1.359 161 H HN 0.163 nan 8.280 nan 0.000 0.488 162 I N -0.225 120.503 120.570 0.264 0.000 2.493 162 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 162 I C 2.186 178.334 176.117 0.051 0.000 1.160 162 I CA 0.421 61.831 61.300 0.183 0.000 1.445 162 I CB -0.032 38.052 38.000 0.140 0.000 1.086 162 I HN 0.345 nan 8.210 nan 0.000 0.433 163 L N -0.063 121.179 121.223 0.032 0.000 2.093 163 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 163 L C 2.513 179.368 176.870 -0.027 0.000 1.085 163 L CA 1.778 56.622 54.840 0.006 0.000 0.755 163 L CB -0.525 41.542 42.059 0.014 0.000 0.904 163 L HN 0.080 nan 8.230 nan 0.000 0.435 164 S N -0.093 115.566 115.700 -0.068 0.000 2.348 164 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 164 S C 1.816 176.358 174.600 -0.097 0.000 1.033 164 S CA 1.072 59.215 58.200 -0.094 0.000 1.010 164 S CB -0.358 62.754 63.200 -0.146 0.000 0.891 164 S HN 0.448 nan 8.310 nan 0.000 0.442 165 R N 1.081 121.499 120.500 -0.137 0.000 2.341 165 R HA 0.095 4.435 4.340 -0.000 0.000 0.213 165 R C 0.694 176.979 176.300 -0.025 0.000 1.082 165 R CA 0.281 56.329 56.100 -0.087 0.000 1.017 165 R CB -0.952 29.298 30.300 -0.083 0.000 0.860 165 R HN 0.418 nan 8.270 nan 0.000 0.473 166 L N 0.000 121.215 121.223 -0.014 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.842 54.840 0.003 0.000 0.813 166 L CB 0.000 42.068 42.059 0.015 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502