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 1e3s_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPXX DATA SEQUENCE XXXXXXXXXX XXSQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.586 174.600 -0.023 0.000 1.055 7 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 8 V N 1.838 121.736 119.914 -0.027 0.000 3.483 8 V HA 0.520 4.640 4.120 0.001 0.000 0.301 8 V C 0.666 176.740 176.094 -0.033 0.000 1.389 8 V CA -0.155 62.126 62.300 -0.032 0.000 1.101 8 V CB -0.470 31.330 31.823 -0.038 0.000 0.971 8 V HN 0.736 nan 8.190 nan 0.000 0.434 9 K N 1.645 122.029 120.400 -0.026 0.000 2.453 9 K HA 0.349 4.669 4.320 0.001 0.000 0.280 9 K C 1.421 178.004 176.600 -0.029 0.000 1.045 9 K CA 1.229 57.501 56.287 -0.026 0.000 1.059 9 K CB -0.023 32.467 32.500 -0.017 0.000 0.901 9 K HN 0.772 nan 8.250 nan 0.000 0.475 10 G N 3.293 112.070 108.800 -0.039 0.000 2.234 10 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 10 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 10 G C 0.189 175.058 174.900 -0.053 0.000 0.987 10 G CA 0.157 45.233 45.100 -0.041 0.000 0.625 10 G HN 0.531 nan 8.290 nan 0.000 0.532 11 L N 0.825 122.014 121.223 -0.055 0.000 2.439 11 L HA 0.465 4.805 4.340 0.001 0.000 0.269 11 L C 0.716 177.530 176.870 -0.094 0.000 1.179 11 L CA -0.533 54.272 54.840 -0.058 0.000 0.828 11 L CB 1.191 43.222 42.059 -0.047 0.000 1.106 11 L HN -0.032 nan 8.230 nan 0.000 0.467 12 V N 2.268 122.131 119.914 -0.085 0.000 2.370 12 V HA 0.590 4.711 4.120 0.001 0.000 0.283 12 V C 0.263 176.311 176.094 -0.077 0.000 1.023 12 V CA -0.474 61.750 62.300 -0.126 0.000 0.857 12 V CB 1.268 33.046 31.823 -0.074 0.000 0.985 12 V HN 0.857 nan 8.190 nan 0.000 0.443 13 A N 4.795 127.562 122.820 -0.089 0.000 2.342 13 A HA 0.855 5.175 4.320 0.001 0.000 0.323 13 A C -0.800 176.774 177.584 -0.017 0.000 1.125 13 A CA -0.574 51.437 52.037 -0.043 0.000 0.785 13 A CB 1.711 20.686 19.000 -0.041 0.000 1.221 13 A HN 0.613 nan 8.150 nan 0.000 0.463 14 V N 3.579 123.495 119.914 0.004 0.000 2.370 14 V HA 0.357 4.477 4.120 0.001 0.000 0.283 14 V C -0.404 175.703 176.094 0.022 0.000 1.023 14 V CA -0.037 62.276 62.300 0.021 0.000 0.857 14 V CB 0.985 32.821 31.823 0.020 0.000 0.985 14 V HN 0.700 nan 8.190 nan 0.000 0.443 15 I N 4.970 125.561 120.570 0.035 0.000 2.405 15 I HA 0.270 4.440 4.170 0.001 0.000 0.280 15 I C 0.767 176.912 176.117 0.046 0.000 1.027 15 I CA -0.308 61.016 61.300 0.040 0.000 1.161 15 I CB 1.849 39.877 38.000 0.046 0.000 1.300 15 I HN 0.700 nan 8.210 nan 0.000 0.463 16 T N 1.855 116.430 114.554 0.034 0.000 2.918 16 T HA 0.364 4.714 4.350 0.001 0.000 0.302 16 T C 1.215 175.934 174.700 0.032 0.000 1.045 16 T CA 0.351 62.472 62.100 0.034 0.000 1.114 16 T CB 1.381 70.261 68.868 0.020 0.000 0.965 16 T HN 1.027 nan 8.240 nan 0.000 0.540 17 G N 1.538 110.363 108.800 0.040 0.000 2.179 17 G HA2 -0.180 3.781 3.960 0.001 0.000 0.257 17 G HA3 -0.180 3.781 3.960 0.001 0.000 0.257 17 G C 0.914 175.830 174.900 0.028 0.000 1.010 17 G CA 0.246 45.362 45.100 0.027 0.000 0.736 17 G HN 1.502 nan 8.290 nan 0.000 0.513 18 G N -0.478 108.356 108.800 0.056 0.000 2.776 18 G HA2 0.370 4.330 3.960 0.001 0.000 0.209 18 G HA3 0.370 4.330 3.960 0.001 0.000 0.209 18 G C 1.505 176.425 174.900 0.035 0.000 1.145 18 G CA 1.522 46.653 45.100 0.053 0.000 0.791 18 G HN 1.469 nan 8.290 nan 0.000 0.530 19 A N -0.734 122.098 122.820 0.020 0.000 2.178 19 A HA 0.557 4.878 4.320 0.001 0.000 0.211 19 A C 1.181 178.743 177.584 -0.037 0.000 1.157 19 A CA 0.944 52.958 52.037 -0.038 0.000 0.780 19 A CB 0.141 19.095 19.000 -0.076 0.000 0.828 19 A HN 0.384 nan 8.150 nan 0.000 0.476 20 S N -3.870 111.818 115.700 -0.021 0.000 2.625 20 S HA 0.543 5.013 4.470 0.001 0.000 0.271 20 S C 0.806 175.389 174.600 -0.028 0.000 1.161 20 S CA 0.408 58.594 58.200 -0.024 0.000 0.820 20 S CB 0.658 63.844 63.200 -0.024 0.000 1.137 20 S HN 1.775 nan 8.310 nan 0.000 0.470 21 G N 2.154 110.938 108.800 -0.026 0.000 2.698 21 G HA2 -0.310 3.651 3.960 0.001 0.000 0.346 21 G HA3 -0.310 3.651 3.960 0.001 0.000 0.346 21 G C 1.011 175.873 174.900 -0.063 0.000 1.287 21 G CA 1.009 46.087 45.100 -0.037 0.000 0.990 21 G HN 0.969 nan 8.290 nan 0.000 0.545 22 L N 1.145 122.272 121.223 -0.159 0.000 2.042 22 L HA 0.000 4.341 4.340 0.001 0.000 0.210 22 L C 3.339 180.133 176.870 -0.126 0.000 1.076 22 L CA 1.883 56.555 54.840 -0.280 0.000 0.749 22 L CB -1.142 40.466 42.059 -0.750 0.000 0.893 22 L HN 0.679 nan 8.230 nan 0.000 0.432 23 G N 0.260 109.006 108.800 -0.091 0.000 2.418 23 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 23 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 23 G C 1.598 176.512 174.900 0.024 0.000 1.158 23 G CA 0.684 45.783 45.100 -0.001 0.000 0.771 23 G HN 0.217 nan 8.290 nan 0.000 0.545 24 L N 1.084 122.311 121.223 0.008 0.000 2.046 24 L HA 0.005 4.345 4.340 0.001 0.000 0.208 24 L C 2.857 179.746 176.870 0.031 0.000 1.077 24 L CA 2.533 57.383 54.840 0.016 0.000 0.747 24 L CB -0.723 41.337 42.059 0.001 0.000 0.896 24 L HN 0.230 nan 8.230 nan 0.000 0.432 25 S N -1.858 113.866 115.700 0.041 0.000 2.402 25 S HA -0.173 4.298 4.470 0.001 0.000 0.229 25 S C 1.862 176.514 174.600 0.086 0.000 1.021 25 S CA 1.658 59.897 58.200 0.065 0.000 0.974 25 S CB -0.431 62.819 63.200 0.083 0.000 0.800 25 S HN 0.668 nan 8.310 nan 0.000 0.484 26 T N 1.908 116.526 114.554 0.107 0.000 2.777 26 T HA 0.057 4.407 4.350 0.001 0.000 0.266 26 T C 2.095 176.830 174.700 0.058 0.000 1.040 26 T CA 1.261 63.425 62.100 0.108 0.000 1.141 26 T CB -0.663 68.297 68.868 0.153 0.000 0.868 26 T HN 0.527 nan 8.240 nan 0.000 0.444 27 A N 1.866 124.714 122.820 0.048 0.000 1.877 27 A HA -0.124 4.196 4.320 0.001 0.000 0.216 27 A C 2.254 179.851 177.584 0.022 0.000 1.186 27 A CA 1.594 53.648 52.037 0.029 0.000 0.620 27 A CB -0.443 18.576 19.000 0.031 0.000 0.822 27 A HN 0.458 nan 8.150 nan 0.000 0.443 28 K N -0.785 119.632 120.400 0.029 0.000 2.032 28 K HA -0.182 4.139 4.320 0.001 0.000 0.209 28 K C 2.416 179.030 176.600 0.025 0.000 1.048 28 K CA 1.650 57.952 56.287 0.025 0.000 0.927 28 K CB -0.221 32.296 32.500 0.028 0.000 0.712 28 K HN 0.457 nan 8.250 nan 0.000 0.441 29 R N 1.232 121.753 120.500 0.035 0.000 2.080 29 R HA -0.122 4.219 4.340 0.001 0.000 0.236 29 R C 2.284 178.593 176.300 0.015 0.000 1.137 29 R CA 1.359 57.479 56.100 0.033 0.000 0.943 29 R CB -0.271 30.058 30.300 0.049 0.000 0.846 29 R HN 0.137 nan 8.270 nan 0.000 0.431 30 L N 0.122 121.349 121.223 0.006 0.000 2.046 30 L HA -0.150 4.191 4.340 0.001 0.000 0.208 30 L C 2.480 179.338 176.870 -0.021 0.000 1.077 30 L CA 0.933 55.765 54.840 -0.013 0.000 0.747 30 L CB -0.462 41.584 42.059 -0.022 0.000 0.896 30 L HN 0.090 nan 8.230 nan 0.000 0.432 31 V N 0.504 120.408 119.914 -0.017 0.000 2.407 31 V HA -0.192 3.929 4.120 0.001 0.000 0.248 31 V C 2.586 178.673 176.094 -0.012 0.000 1.055 31 V CA 1.936 64.222 62.300 -0.023 0.000 1.049 31 V CB -1.178 30.636 31.823 -0.015 0.000 0.662 31 V HN 0.582 nan 8.190 nan 0.000 0.455 32 G N -1.150 107.649 108.800 -0.001 0.000 2.509 32 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 32 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 32 G C 1.285 176.185 174.900 0.001 0.000 1.124 32 G CA 0.241 45.343 45.100 0.004 0.000 0.776 32 G HN 0.498 nan 8.290 nan 0.000 0.547 33 Q N -0.224 119.574 119.800 -0.004 0.000 2.220 33 Q HA 0.225 4.566 4.340 0.001 0.000 0.205 33 Q C 1.451 177.442 176.000 -0.015 0.000 0.865 33 Q CA 0.459 56.258 55.803 -0.006 0.000 0.960 33 Q CB 0.764 29.498 28.738 -0.008 0.000 1.097 33 Q HN 0.505 nan 8.270 nan 0.000 0.493 34 G N 0.526 109.314 108.800 -0.019 0.000 2.141 34 G HA2 -0.242 3.718 3.960 0.001 0.000 0.231 34 G HA3 -0.242 3.718 3.960 0.001 0.000 0.231 34 G C 0.301 175.173 174.900 -0.046 0.000 0.984 34 G CA 0.133 45.217 45.100 -0.027 0.000 0.660 34 G HN 0.559 nan 8.290 nan 0.000 0.525 35 A N -0.257 122.528 122.820 -0.058 0.000 2.252 35 A HA 0.935 5.256 4.320 0.001 0.000 0.305 35 A C 0.703 178.202 177.584 -0.141 0.000 1.097 35 A CA 0.690 52.673 52.037 -0.090 0.000 0.849 35 A CB 0.702 19.655 19.000 -0.078 0.000 1.142 35 A HN 1.637 nan 8.150 nan 0.000 0.499 36 T N -1.504 112.910 114.554 -0.234 0.000 2.824 36 T HA 0.730 5.081 4.350 0.001 0.000 0.280 36 T C -0.365 174.130 174.700 -0.342 0.000 0.995 36 T CA 0.014 61.868 62.100 -0.409 0.000 1.009 36 T CB 1.458 69.804 68.868 -0.870 0.000 0.955 36 T HN 1.577 nan 8.240 nan 0.000 0.452 37 A N 2.325 124.993 122.820 -0.253 0.000 2.386 37 A HA 0.738 5.058 4.320 0.001 0.000 0.311 37 A C -0.746 176.838 177.584 -0.001 0.000 1.068 37 A CA -0.858 51.118 52.037 -0.102 0.000 0.743 37 A CB 1.725 20.703 19.000 -0.036 0.000 1.258 37 A HN 0.837 nan 8.150 nan 0.000 0.429 38 V N 3.439 123.386 119.914 0.055 0.000 2.357 38 V HA 0.314 4.434 4.120 0.001 0.000 0.284 38 V C -0.327 175.834 176.094 0.110 0.000 1.018 38 V CA -0.256 62.122 62.300 0.130 0.000 0.841 38 V CB 1.107 33.016 31.823 0.143 0.000 0.991 38 V HN 0.728 nan 8.190 nan 0.000 0.437 39 L N 6.085 127.403 121.223 0.159 0.000 2.278 39 L HA 0.505 4.845 4.340 0.001 0.000 0.287 39 L C -0.275 176.723 176.870 0.213 0.000 1.072 39 L CA -0.134 54.820 54.840 0.190 0.000 0.819 39 L CB 0.899 43.099 42.059 0.234 0.000 1.176 39 L HN 0.493 nan 8.230 nan 0.000 0.435 40 L N 4.502 125.802 121.223 0.130 0.000 2.276 40 L HA 0.548 4.889 4.340 0.001 0.000 0.286 40 L C -0.861 176.087 176.870 0.130 0.000 1.024 40 L CA 0.144 55.028 54.840 0.072 0.000 0.826 40 L CB 0.905 42.976 42.059 0.021 0.000 1.211 40 L HN 0.652 nan 8.230 nan 0.000 0.422 41 D N 2.475 123.000 120.400 0.209 0.000 2.639 41 D HA 0.245 4.886 4.640 0.001 0.000 0.271 41 D C -0.978 175.467 176.300 0.242 0.000 1.254 41 D CA -0.259 53.881 54.000 0.234 0.000 0.810 41 D CB 2.578 43.532 40.800 0.258 0.000 1.351 41 D HN 0.317 nan 8.370 nan 0.000 0.427 42 V N -0.290 119.726 119.914 0.170 0.000 3.096 42 V HA 0.277 4.398 4.120 0.001 0.000 0.306 42 V C -1.737 174.499 176.094 0.236 0.000 1.088 42 V CA -0.685 61.700 62.300 0.143 0.000 1.129 42 V CB 0.542 32.414 31.823 0.082 0.000 1.014 42 V HN 0.494 nan 8.190 nan 0.000 0.486 43 P HA -0.056 nan 4.420 nan 0.000 0.218 43 P C 0.930 178.320 177.300 0.151 0.000 1.149 43 P CA 1.310 64.537 63.100 0.210 0.000 0.817 43 P CB -0.053 31.713 31.700 0.111 0.000 0.785 44 N N -0.708 118.045 118.700 0.088 0.000 2.461 44 N HA -0.004 4.737 4.740 0.001 0.000 0.188 44 N C 0.808 176.328 175.510 0.016 0.000 1.134 44 N CA 0.291 53.368 53.050 0.045 0.000 0.878 44 N CB -0.352 38.155 38.487 0.032 0.000 0.972 44 N HN 0.276 nan 8.380 nan 0.000 0.456 45 S N 0.261 115.970 115.700 0.015 0.000 2.625 45 S HA 0.178 4.648 4.470 0.001 0.000 0.262 45 S C 0.843 175.364 174.600 -0.133 0.000 1.223 45 S CA -0.323 57.850 58.200 -0.045 0.000 0.993 45 S CB 1.031 64.215 63.200 -0.028 0.000 1.051 45 S HN -0.013 nan 8.310 nan 0.000 0.562 46 E N 0.169 120.269 120.200 -0.166 0.000 2.403 46 E HA 0.159 4.510 4.350 0.001 0.000 0.188 46 E C 1.691 178.083 176.600 -0.348 0.000 1.056 46 E CA 0.240 56.521 56.400 -0.200 0.000 0.892 46 E CB -0.462 29.164 29.700 -0.123 0.000 1.049 46 E HN 0.824 nan 8.360 nan 0.000 0.465 47 G N 1.922 110.335 108.800 -0.645 0.000 2.491 47 G HA2 -0.364 3.597 3.960 0.001 0.000 0.218 47 G HA3 -0.364 3.597 3.960 0.001 0.000 0.218 47 G C 1.555 175.915 174.900 -0.900 0.000 1.180 47 G CA 1.147 45.601 45.100 -1.076 0.000 0.774 47 G HN 0.316 nan 8.290 nan 0.000 0.562 48 E N 0.162 119.804 120.200 -0.929 0.000 2.077 48 E HA -0.158 4.192 4.350 0.001 0.000 0.193 48 E C 2.604 179.117 176.600 -0.146 0.000 0.989 48 E CA 2.160 58.385 56.400 -0.291 0.000 0.800 48 E CB -0.543 29.114 29.700 -0.071 0.000 0.746 48 E HN 0.430 nan 8.360 nan 0.000 0.452 49 T N -1.440 113.020 114.554 -0.157 0.000 3.023 49 T HA -0.028 4.322 4.350 0.001 0.000 0.266 49 T C 1.449 176.105 174.700 -0.072 0.000 1.093 49 T CA 0.817 62.867 62.100 -0.084 0.000 1.129 49 T CB -0.179 68.651 68.868 -0.064 0.000 0.899 49 T HN 0.070 nan 8.240 nan 0.000 0.491 50 E N 1.377 121.516 120.200 -0.102 0.000 2.107 50 E HA 0.118 4.469 4.350 0.001 0.000 0.191 50 E C 2.572 179.156 176.600 -0.026 0.000 0.982 50 E CA 1.182 57.544 56.400 -0.062 0.000 0.809 50 E CB -0.673 28.985 29.700 -0.071 0.000 0.756 50 E HN 0.699 nan 8.360 nan 0.000 0.459 51 A N 1.644 124.452 122.820 -0.020 0.000 1.969 51 A HA -0.184 4.136 4.320 0.001 0.000 0.218 51 A C 2.136 179.744 177.584 0.041 0.000 1.169 51 A CA 1.642 53.703 52.037 0.040 0.000 0.635 51 A CB -0.333 18.731 19.000 0.106 0.000 0.810 51 A HN 0.127 nan 8.150 nan 0.000 0.445 52 K N -0.024 120.389 120.400 0.021 0.000 2.062 52 K HA -0.101 4.220 4.320 0.001 0.000 0.205 52 K C 1.883 178.493 176.600 0.016 0.000 1.051 52 K CA 1.443 57.744 56.287 0.023 0.000 0.941 52 K CB -0.164 32.343 32.500 0.013 0.000 0.719 52 K HN 0.403 nan 8.250 nan 0.000 0.440 53 K N 0.527 120.930 120.400 0.005 0.000 2.147 53 K HA -0.069 4.252 4.320 0.001 0.000 0.205 53 K C 1.902 178.508 176.600 0.011 0.000 1.049 53 K CA 0.926 57.216 56.287 0.004 0.000 0.936 53 K CB 0.019 32.517 32.500 -0.004 0.000 0.722 53 K HN 0.187 nan 8.250 nan 0.000 0.446 54 L N -0.149 121.084 121.223 0.016 0.000 2.554 54 L HA 0.025 4.366 4.340 0.001 0.000 0.226 54 L C 0.842 177.727 176.870 0.026 0.000 1.137 54 L CA 0.141 54.993 54.840 0.019 0.000 0.863 54 L CB -0.102 41.969 42.059 0.021 0.000 0.985 54 L HN 0.405 nan 8.230 nan 0.000 0.451 55 G N -1.270 107.549 108.800 0.032 0.000 2.549 55 G HA2 -0.181 3.779 3.960 0.001 0.000 0.404 55 G HA3 -0.181 3.779 3.960 0.001 0.000 0.404 55 G C 0.493 175.427 174.900 0.057 0.000 1.292 55 G CA -0.481 44.641 45.100 0.038 0.000 0.935 55 G HN 0.100 nan 8.290 nan 0.000 0.512 56 G N -0.666 108.171 108.800 0.061 0.000 2.598 56 G HA2 0.040 4.000 3.960 0.001 0.000 0.215 56 G HA3 0.040 4.000 3.960 0.001 0.000 0.215 56 G C 1.004 175.983 174.900 0.131 0.000 1.131 56 G CA 1.305 46.458 45.100 0.088 0.000 0.785 56 G HN 0.622 nan 8.290 nan 0.000 0.539 57 N N -0.354 118.399 118.700 0.089 0.000 2.276 57 N HA 0.107 4.847 4.740 0.001 0.000 0.212 57 N C -0.724 174.804 175.510 0.029 0.000 1.127 57 N CA -0.045 53.039 53.050 0.057 0.000 0.834 57 N CB 0.515 38.988 38.487 -0.024 0.000 1.014 57 N HN 0.169 nan 8.380 nan 0.000 0.491 58 C N 1.518 120.878 119.300 0.100 0.000 2.446 58 C HA 0.668 5.129 4.460 0.001 0.000 0.329 58 C C -0.376 174.715 174.990 0.169 0.000 1.166 58 C CA -0.983 58.098 59.018 0.104 0.000 1.341 58 C CB -0.785 26.991 27.740 0.061 0.000 1.970 58 C HN 0.356 nan 8.230 nan 0.000 0.452 59 I N 2.253 122.959 120.570 0.225 0.000 2.846 59 I HA 0.761 4.931 4.170 0.001 0.000 0.307 59 I C -1.141 175.122 176.117 0.244 0.000 1.053 59 I CA -0.690 60.739 61.300 0.216 0.000 1.050 59 I CB 1.781 39.899 38.000 0.196 0.000 1.239 59 I HN 0.530 nan 8.210 nan 0.000 0.439 60 F N 3.833 123.816 119.950 0.054 0.000 2.420 60 F HA 0.802 5.330 4.527 0.001 0.000 0.342 60 F C -0.444 175.374 175.800 0.030 0.000 1.113 60 F CA -1.169 56.854 58.000 0.038 0.000 1.059 60 F CB 1.517 40.533 39.000 0.026 0.000 1.128 60 F HN 0.679 nan 8.300 nan 0.000 0.475 61 A N 8.230 130.732 122.820 -0.530 0.000 2.409 61 A HA 0.573 4.893 4.320 0.001 0.000 0.300 61 A C -2.900 174.192 177.584 -0.820 0.000 1.273 61 A CA -1.640 50.054 52.037 -0.571 0.000 0.774 61 A CB 0.244 19.111 19.000 -0.222 0.000 1.144 61 A HN 0.494 nan 8.150 nan 0.000 0.472 62 P HA 0.422 nan 4.420 nan 0.000 0.271 62 P C -0.358 176.798 177.300 -0.240 0.000 1.226 62 P CA 0.379 63.130 63.100 -0.582 0.000 0.765 62 P CB 1.294 32.766 31.700 -0.380 0.000 0.835 63 A N 3.149 125.898 122.820 -0.119 0.000 2.582 63 A HA 0.369 4.689 4.320 0.001 0.000 0.297 63 A C -1.126 176.450 177.584 -0.014 0.000 1.059 63 A CA -0.735 51.266 52.037 -0.061 0.000 0.705 63 A CB 1.014 19.973 19.000 -0.068 0.000 1.279 63 A HN 0.534 nan 8.150 nan 0.000 0.404 64 N N 1.489 120.185 118.700 -0.007 0.000 2.434 64 N HA 0.272 5.013 4.740 0.001 0.000 0.272 64 N C 1.355 176.866 175.510 0.002 0.000 1.040 64 N CA 0.385 53.439 53.050 0.007 0.000 0.956 64 N CB 1.820 40.312 38.487 0.008 0.000 1.108 64 N HN 1.022 nan 8.380 nan 0.000 0.481 65 V N 1.564 121.481 119.914 0.006 0.000 2.867 65 V HA -0.131 3.989 4.120 0.001 0.000 0.260 65 V C 1.929 178.027 176.094 0.006 0.000 1.099 65 V CA 2.005 64.307 62.300 0.003 0.000 1.122 65 V CB -1.483 30.343 31.823 0.006 0.000 0.708 65 V HN 0.785 nan 8.190 nan 0.000 0.490 66 T N -2.520 112.040 114.554 0.010 0.000 3.085 66 T HA 0.059 4.409 4.350 0.001 0.000 0.263 66 T C 1.082 175.789 174.700 0.012 0.000 1.127 66 T CA 0.844 62.953 62.100 0.014 0.000 1.103 66 T CB -0.264 68.613 68.868 0.015 0.000 0.921 66 T HN 0.556 nan 8.240 nan 0.000 0.510 67 S N 1.100 116.803 115.700 0.005 0.000 2.422 67 S HA 0.235 4.705 4.470 0.001 0.000 0.298 67 S C 1.082 175.679 174.600 -0.005 0.000 1.118 67 S CA -0.692 57.509 58.200 0.001 0.000 1.083 67 S CB 1.124 64.322 63.200 -0.004 0.000 0.971 67 S HN 0.531 nan 8.310 nan 0.000 0.478 68 E N 4.623 124.822 120.200 -0.002 0.000 2.085 68 E HA -0.217 4.133 4.350 0.001 0.000 0.194 68 E C 1.435 178.026 176.600 -0.015 0.000 0.994 68 E CA 1.502 57.897 56.400 -0.008 0.000 0.801 68 E CB 0.008 29.708 29.700 -0.001 0.000 0.743 68 E HN 0.745 nan 8.360 nan 0.000 0.453 69 K N 0.127 120.519 120.400 -0.013 0.000 2.057 69 K HA -0.117 4.203 4.320 0.001 0.000 0.206 69 K C 2.188 178.773 176.600 -0.024 0.000 1.050 69 K CA 1.554 57.831 56.287 -0.017 0.000 0.935 69 K CB -0.016 32.476 32.500 -0.014 0.000 0.715 69 K HN 0.199 nan 8.250 nan 0.000 0.439 70 E N 0.386 120.571 120.200 -0.025 0.000 2.107 70 E HA -0.124 4.226 4.350 0.001 0.000 0.191 70 E C 2.008 178.584 176.600 -0.040 0.000 0.982 70 E CA 0.880 57.259 56.400 -0.035 0.000 0.809 70 E CB 0.101 29.782 29.700 -0.032 0.000 0.756 70 E HN 0.020 nan 8.360 nan 0.000 0.459 71 V N 1.167 121.061 119.914 -0.033 0.000 2.358 71 V HA -0.263 3.858 4.120 0.001 0.000 0.246 71 V C 2.433 178.505 176.094 -0.037 0.000 1.047 71 V CA 1.901 64.180 62.300 -0.035 0.000 1.035 71 V CB -0.391 31.413 31.823 -0.032 0.000 0.658 71 V HN 0.190 nan 8.190 nan 0.000 0.452 72 Q N 0.664 120.443 119.800 -0.034 0.000 2.061 72 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 72 Q C 2.136 178.116 176.000 -0.034 0.000 0.984 72 Q CA 2.399 58.183 55.803 -0.033 0.000 0.846 72 Q CB -0.587 28.134 28.738 -0.028 0.000 0.902 72 Q HN 0.592 nan 8.270 nan 0.000 0.421 73 A N 0.133 122.930 122.820 -0.038 0.000 1.933 73 A HA -0.075 4.246 4.320 0.001 0.000 0.218 73 A C 2.269 179.822 177.584 -0.052 0.000 1.175 73 A CA 1.832 53.843 52.037 -0.044 0.000 0.628 73 A CB -1.130 17.842 19.000 -0.047 0.000 0.814 73 A HN 0.544 nan 8.150 nan 0.000 0.444 74 A N -0.235 122.550 122.820 -0.057 0.000 1.898 74 A HA 0.017 4.337 4.320 0.001 0.000 0.216 74 A C 2.142 179.705 177.584 -0.035 0.000 1.181 74 A CA 1.377 53.377 52.037 -0.062 0.000 0.620 74 A CB -0.544 18.414 19.000 -0.071 0.000 0.819 74 A HN 0.473 nan 8.150 nan 0.000 0.442 75 L N -0.830 120.377 121.223 -0.027 0.000 2.056 75 L HA -0.147 4.194 4.340 0.001 0.000 0.207 75 L C 2.744 179.607 176.870 -0.013 0.000 1.078 75 L CA 1.716 56.548 54.840 -0.014 0.000 0.749 75 L CB -1.082 40.965 42.059 -0.020 0.000 0.901 75 L HN 0.315 nan 8.230 nan 0.000 0.433 76 T N 0.474 115.014 114.554 -0.024 0.000 2.746 76 T HA -0.193 4.157 4.350 0.001 0.000 0.267 76 T C 1.852 176.532 174.700 -0.034 0.000 1.039 76 T CA 1.384 63.468 62.100 -0.026 0.000 1.142 76 T CB -0.259 68.591 68.868 -0.031 0.000 0.866 76 T HN 0.129 nan 8.240 nan 0.000 0.444 77 L N 1.521 122.718 121.223 -0.043 0.000 2.046 77 L HA 0.037 4.378 4.340 0.001 0.000 0.208 77 L C 2.585 179.416 176.870 -0.065 0.000 1.077 77 L CA 1.968 56.770 54.840 -0.063 0.000 0.747 77 L CB -1.082 40.935 42.059 -0.069 0.000 0.896 77 L HN 0.218 nan 8.230 nan 0.000 0.432 78 A N -0.612 122.204 122.820 -0.006 0.000 1.902 78 A HA -0.269 4.052 4.320 0.001 0.000 0.217 78 A C 2.478 180.106 177.584 0.074 0.000 1.181 78 A CA 2.003 54.088 52.037 0.081 0.000 0.623 78 A CB -0.650 18.423 19.000 0.122 0.000 0.818 78 A HN 0.516 nan 8.150 nan 0.000 0.443 79 K N -0.911 119.509 120.400 0.033 0.000 2.217 79 K HA -0.134 4.187 4.320 0.001 0.000 0.202 79 K C 1.645 178.243 176.600 -0.004 0.000 1.051 79 K CA 1.376 57.681 56.287 0.031 0.000 0.952 79 K CB -0.003 32.506 32.500 0.014 0.000 0.736 79 K HN 0.336 nan 8.250 nan 0.000 0.453 80 E N 0.689 120.861 120.200 -0.047 0.000 2.060 80 E HA -0.040 4.310 4.350 0.001 0.000 0.189 80 E C 1.755 178.271 176.600 -0.139 0.000 0.974 80 E CA 0.816 57.172 56.400 -0.074 0.000 0.808 80 E CB 0.071 29.726 29.700 -0.075 0.000 0.768 80 E HN 0.057 nan 8.360 nan 0.000 0.453 81 K N -0.434 119.810 120.400 -0.259 0.000 2.026 81 K HA -0.058 4.262 4.320 0.001 0.000 0.208 81 K C 1.250 177.522 176.600 -0.546 0.000 1.048 81 K CA 1.081 57.049 56.287 -0.533 0.000 0.929 81 K CB -0.109 31.831 32.500 -0.934 0.000 0.713 81 K HN 0.173 nan 8.250 nan 0.000 0.439 82 F N -1.333 118.615 119.950 -0.004 0.000 2.682 82 F HA 0.238 4.766 4.527 0.001 0.000 0.308 82 F C 1.487 177.284 175.800 -0.004 0.000 1.093 82 F CA 0.380 58.378 58.000 -0.002 0.000 1.244 82 F CB 0.609 39.608 39.000 -0.001 0.000 1.052 82 F HN 0.237 nan 8.300 nan 0.000 0.573 83 G N 1.188 110.056 108.800 0.114 0.000 2.284 83 G HA2 -0.281 3.679 3.960 0.001 0.000 0.247 83 G HA3 -0.281 3.679 3.960 0.001 0.000 0.247 83 G C 0.507 175.444 174.900 0.061 0.000 1.012 83 G CA 0.286 45.428 45.100 0.069 0.000 0.618 83 G HN 0.542 nan 8.290 nan 0.000 0.521 84 R N -1.287 119.261 120.500 0.081 0.000 2.752 84 R HA 0.724 5.064 4.340 0.001 0.000 0.277 84 R C -1.717 174.618 176.300 0.059 0.000 1.024 84 R CA -1.103 55.029 56.100 0.052 0.000 0.866 84 R CB 0.595 30.916 30.300 0.035 0.000 1.278 84 R HN 0.371 nan 8.270 nan 0.000 0.473 85 I N 0.991 121.581 120.570 0.032 0.000 2.447 85 I HA 0.267 4.438 4.170 0.001 0.000 0.287 85 I C -0.317 175.803 176.117 0.004 0.000 1.023 85 I CA -0.657 60.657 61.300 0.023 0.000 1.083 85 I CB 2.237 40.248 38.000 0.019 0.000 1.245 85 I HN 0.671 nan 8.210 nan 0.000 0.434 86 D N 4.090 124.486 120.400 -0.006 0.000 2.379 86 D HA 0.166 4.807 4.640 0.001 0.000 0.218 86 D C 0.154 176.444 176.300 -0.017 0.000 1.006 86 D CA 1.061 55.053 54.000 -0.013 0.000 0.893 86 D CB 1.447 42.235 40.800 -0.019 0.000 1.019 86 D HN 0.140 nan 8.370 nan 0.000 0.503 87 V N 0.703 120.606 119.914 -0.020 0.000 2.760 87 V HA 0.684 4.805 4.120 0.001 0.000 0.309 87 V C -0.889 175.196 176.094 -0.015 0.000 1.077 87 V CA -0.969 61.318 62.300 -0.021 0.000 0.910 87 V CB 2.110 33.917 31.823 -0.027 0.000 1.008 87 V HN 0.112 nan 8.190 nan 0.000 0.424 88 A N 3.778 126.590 122.820 -0.014 0.000 2.356 88 A HA 0.904 5.225 4.320 0.001 0.000 0.310 88 A C -1.221 176.363 177.584 -0.001 0.000 1.075 88 A CA -0.558 51.474 52.037 -0.008 0.000 0.746 88 A CB 1.842 20.832 19.000 -0.015 0.000 1.221 88 A HN 0.730 nan 8.150 nan 0.000 0.443 89 V N 3.419 123.340 119.914 0.012 0.000 2.444 89 V HA 0.325 4.445 4.120 0.001 0.000 0.294 89 V C -0.507 175.608 176.094 0.036 0.000 1.022 89 V CA -0.972 61.347 62.300 0.031 0.000 0.850 89 V CB 1.696 33.550 31.823 0.052 0.000 0.992 89 V HN 0.857 nan 8.190 nan 0.000 0.426 90 N N 3.126 121.847 118.700 0.035 0.000 2.437 90 N HA 0.242 4.983 4.740 0.001 0.000 0.243 90 N C 0.071 175.596 175.510 0.026 0.000 1.041 90 N CA -0.176 52.889 53.050 0.024 0.000 0.940 90 N CB 1.602 40.097 38.487 0.013 0.000 1.133 90 N HN 0.715 nan 8.380 nan 0.000 0.506 91 C N 0.425 119.732 119.300 0.011 0.000 3.403 91 C HA 0.305 4.765 4.460 0.001 0.000 0.317 91 C C 1.379 176.352 174.990 -0.029 0.000 1.346 91 C CA -0.493 58.508 59.018 -0.029 0.000 1.743 91 C CB -0.687 27.015 27.740 -0.063 0.000 2.308 91 C HN 0.726 nan 8.230 nan 0.000 0.675 92 A N 1.150 123.966 122.820 -0.006 0.000 2.546 92 A HA 0.514 4.834 4.320 0.001 0.000 0.243 92 A C 0.558 178.142 177.584 -0.001 0.000 1.063 92 A CA 1.336 53.374 52.037 0.001 0.000 0.757 92 A CB -0.399 18.608 19.000 0.011 0.000 0.991 92 A HN 0.853 nan 8.150 nan 0.000 0.503 93 G N 0.583 109.387 108.800 0.008 0.000 2.387 93 G HA2 0.555 4.516 3.960 0.001 0.000 0.294 93 G HA3 0.555 4.516 3.960 0.001 0.000 0.294 93 G C -0.892 174.036 174.900 0.046 0.000 1.509 93 G CA -0.121 44.994 45.100 0.025 0.000 0.806 93 G HN 1.564 nan 8.290 nan 0.000 0.546 94 I N -2.132 118.483 120.570 0.074 0.000 3.145 94 I HA 0.993 5.163 4.170 0.001 0.000 0.313 94 I C -0.177 176.017 176.117 0.128 0.000 1.122 94 I CA -1.555 59.787 61.300 0.070 0.000 0.987 94 I CB 2.280 40.304 38.000 0.040 0.000 1.236 94 I HN 1.130 nan 8.210 nan 0.000 0.453 95 A N 2.262 125.106 122.820 0.040 0.000 2.539 95 A HA 0.895 5.215 4.320 0.001 0.000 0.296 95 A C -0.856 176.702 177.584 -0.044 0.000 1.073 95 A CA -0.417 51.600 52.037 -0.032 0.000 0.700 95 A CB 1.887 20.702 19.000 -0.309 0.000 1.296 95 A HN 1.440 nan 8.150 nan 0.000 0.405 96 V N -2.835 117.058 119.914 -0.035 0.000 3.130 96 V HA 0.987 5.107 4.120 0.001 0.000 0.310 96 V C -0.248 175.829 176.094 -0.030 0.000 1.158 96 V CA -0.403 61.883 62.300 -0.023 0.000 1.029 96 V CB 1.656 33.485 31.823 0.010 0.000 1.057 96 V HN 2.197 nan 8.190 nan 0.000 0.436 97 A N 3.116 125.920 122.820 -0.027 0.000 2.646 97 A HA 0.882 5.202 4.320 0.001 0.000 0.312 97 A C -0.830 176.753 177.584 -0.001 0.000 1.245 97 A CA -0.294 51.737 52.037 -0.010 0.000 0.755 97 A CB -0.034 18.952 19.000 -0.024 0.000 1.132 97 A HN 0.930 nan 8.150 nan 0.000 0.458 98 I N 2.019 122.602 120.570 0.023 0.000 2.548 98 I HA 0.258 4.428 4.170 0.001 0.000 0.287 98 I C -0.132 176.054 176.117 0.116 0.000 1.103 98 I CA -0.607 60.682 61.300 -0.018 0.000 1.049 98 I CB 2.337 40.172 38.000 -0.275 0.000 1.232 98 I HN 0.467 nan 8.210 nan 0.000 0.429 99 K N 3.031 123.508 120.400 0.127 0.000 2.276 99 K HA 0.208 4.528 4.320 0.001 0.000 0.259 99 K C 0.911 177.667 176.600 0.260 0.000 1.001 99 K CA -0.246 56.142 56.287 0.168 0.000 0.927 99 K CB 0.813 33.374 32.500 0.103 0.000 0.969 99 K HN 0.554 nan 8.250 nan 0.000 0.490 100 T N 0.543 115.243 114.554 0.242 0.000 2.684 100 T HA -0.200 4.150 4.350 0.001 0.000 0.267 100 T C -0.149 174.722 174.700 0.286 0.000 1.036 100 T CA 1.512 63.751 62.100 0.231 0.000 1.148 100 T CB -0.194 68.752 68.868 0.130 0.000 0.863 100 T HN 0.538 nan 8.240 nan 0.000 0.436 101 Y N 0.668 121.030 120.300 0.103 0.000 2.401 101 Y HA 0.439 4.990 4.550 0.000 0.000 0.330 101 Y C -1.149 174.817 175.900 0.110 0.000 1.071 101 Y CA -1.639 56.519 58.100 0.097 0.000 1.049 101 Y CB 1.074 39.569 38.460 0.057 0.000 1.239 101 Y HN 0.139 nan 8.280 nan 0.000 0.437 102 H N 4.595 123.340 119.070 -0.542 0.000 2.641 102 H HA 0.441 4.998 4.556 0.001 0.000 0.295 102 H C 0.957 175.910 175.328 -0.625 0.000 1.070 102 H CA 0.638 56.436 56.048 -0.417 0.000 1.257 102 H CB 1.309 30.930 29.762 -0.235 0.000 1.393 102 H HN 0.981 nan 8.280 nan 0.000 0.464 103 E N 3.992 123.975 120.200 -0.362 0.000 2.051 103 E HA -0.221 4.130 4.350 0.001 0.000 0.192 103 E C 2.234 178.816 176.600 -0.030 0.000 0.991 103 E CA 1.926 58.206 56.400 -0.199 0.000 0.799 103 E CB -0.821 28.857 29.700 -0.037 0.000 0.748 103 E HN 0.755 nan 8.360 nan 0.000 0.449 104 K N 0.073 120.518 120.400 0.075 0.000 2.057 104 K HA 0.063 4.383 4.320 0.001 0.000 0.207 104 K C 2.565 179.220 176.600 0.092 0.000 1.049 104 K CA 2.416 58.770 56.287 0.112 0.000 0.931 104 K CB -1.161 31.422 32.500 0.139 0.000 0.714 104 K HN 0.737 nan 8.250 nan 0.000 0.440 105 K N 0.629 121.087 120.400 0.096 0.000 2.426 105 K HA 0.128 4.448 4.320 0.001 0.000 0.193 105 K C 0.947 177.486 176.600 -0.103 0.000 1.028 105 K CA 0.684 56.890 56.287 -0.135 0.000 1.047 105 K CB -0.600 31.630 32.500 -0.450 0.000 0.821 105 K HN 0.694 nan 8.250 nan 0.000 0.513 106 N N 0.898 119.542 118.700 -0.094 0.000 2.705 106 N HA -0.185 4.555 4.740 0.001 0.000 0.255 106 N C -0.820 174.652 175.510 -0.064 0.000 1.008 106 N CA 0.951 53.946 53.050 -0.092 0.000 0.742 106 N CB -1.716 36.790 38.487 0.032 0.000 0.906 106 N HN 0.794 nan 8.380 nan 0.000 0.541 107 Q N -0.194 119.511 119.800 -0.157 0.000 2.333 107 Q HA 0.556 4.897 4.340 0.001 0.000 0.267 107 Q C -0.811 175.207 176.000 0.029 0.000 1.012 107 Q CA -0.984 54.784 55.803 -0.059 0.000 0.824 107 Q CB 1.870 30.535 28.738 -0.122 0.000 1.290 107 Q HN 0.147 nan 8.270 nan 0.000 0.449 108 V N 3.053 123.057 119.914 0.150 0.000 2.427 108 V HA 0.108 4.229 4.120 0.001 0.000 0.286 108 V C 0.184 176.389 176.094 0.185 0.000 1.034 108 V CA -0.753 61.693 62.300 0.243 0.000 0.893 108 V CB 1.194 33.154 31.823 0.227 0.000 0.982 108 V HN 0.738 nan 8.190 nan 0.000 0.452 109 H N 3.776 122.909 119.070 0.105 0.000 3.140 109 H HA -0.004 4.552 4.556 0.001 0.000 0.316 109 H C 0.521 175.891 175.328 0.070 0.000 0.986 109 H CA 0.693 56.793 56.048 0.086 0.000 1.397 109 H CB 0.836 30.657 29.762 0.098 0.000 1.377 109 H HN 0.901 nan 8.280 nan 0.000 0.585 110 T N 2.063 116.772 114.554 0.257 0.000 2.868 110 T HA 0.067 4.417 4.350 0.001 0.000 0.292 110 T C 1.607 176.481 174.700 0.291 0.000 1.028 110 T CA -0.755 61.472 62.100 0.212 0.000 1.059 110 T CB 0.993 69.931 68.868 0.116 0.000 0.991 110 T HN 0.473 nan 8.240 nan 0.000 0.531 111 L N 0.736 122.053 121.223 0.156 0.000 2.156 111 L HA 0.135 4.476 4.340 0.001 0.000 0.208 111 L C 2.353 179.332 176.870 0.183 0.000 1.095 111 L CA 1.657 56.575 54.840 0.130 0.000 0.770 111 L CB -1.039 41.057 42.059 0.061 0.000 0.914 111 L HN 0.764 nan 8.230 nan 0.000 0.439 112 E N -0.240 120.049 120.200 0.148 0.000 2.106 112 E HA -0.174 4.177 4.350 0.001 0.000 0.192 112 E C 1.880 178.572 176.600 0.153 0.000 0.984 112 E CA 1.324 57.799 56.400 0.126 0.000 0.806 112 E CB -0.304 29.446 29.700 0.083 0.000 0.750 112 E HN 0.471 nan 8.360 nan 0.000 0.458 113 D N -0.454 120.063 120.400 0.195 0.000 2.144 113 D HA -0.119 4.521 4.640 0.001 0.000 0.200 113 D C 1.689 178.176 176.300 0.312 0.000 0.978 113 D CA 0.586 54.706 54.000 0.201 0.000 0.833 113 D CB -0.237 40.637 40.800 0.123 0.000 0.961 113 D HN 0.132 nan 8.370 nan 0.000 0.470 114 F N 1.547 121.658 119.950 0.269 0.000 2.075 114 F HA -0.225 4.302 4.527 0.001 0.000 0.297 114 F C 2.599 178.436 175.800 0.062 0.000 1.113 114 F CA 1.517 59.588 58.000 0.119 0.000 1.218 114 F CB -0.152 38.809 39.000 -0.065 0.000 0.984 114 F HN -0.172 nan 8.300 nan 0.000 0.472 115 Q N 0.667 120.612 119.800 0.240 0.000 2.096 115 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 115 Q C 2.398 178.414 176.000 0.028 0.000 0.982 115 Q CA 2.154 58.027 55.803 0.117 0.000 0.850 115 Q CB -0.425 28.388 28.738 0.126 0.000 0.901 115 Q HN 0.418 nan 8.270 nan 0.000 0.422 116 R N -0.962 119.564 120.500 0.043 0.000 2.083 116 R HA -0.136 4.204 4.340 0.001 0.000 0.237 116 R C 2.038 178.330 176.300 -0.013 0.000 1.137 116 R CA 1.693 57.806 56.100 0.020 0.000 0.951 116 R CB -0.286 30.036 30.300 0.037 0.000 0.851 116 R HN 0.259 nan 8.270 nan 0.000 0.434 117 V N 1.282 121.172 119.914 -0.039 0.000 2.343 117 V HA -0.253 3.867 4.120 0.001 0.000 0.247 117 V C 2.373 178.390 176.094 -0.128 0.000 1.051 117 V CA 1.390 63.650 62.300 -0.066 0.000 1.036 117 V CB -0.391 31.393 31.823 -0.066 0.000 0.654 117 V HN 0.324 nan 8.190 nan 0.000 0.451 118 I N 0.751 121.195 120.570 -0.210 0.000 2.208 118 I HA -0.198 3.973 4.170 0.001 0.000 0.245 118 I C 2.324 178.387 176.117 -0.089 0.000 1.097 118 I CA 1.602 62.787 61.300 -0.191 0.000 1.363 118 I CB -1.580 36.295 38.000 -0.208 0.000 1.051 118 I HN 0.384 nan 8.210 nan 0.000 0.413 119 N N 0.874 119.544 118.700 -0.051 0.000 2.058 119 N HA -0.122 4.618 4.740 0.001 0.000 0.191 119 N C 2.055 177.558 175.510 -0.011 0.000 1.037 119 N CA 1.177 54.217 53.050 -0.016 0.000 0.848 119 N CB -0.662 37.826 38.487 0.001 0.000 1.021 119 N HN 0.162 nan 8.380 nan 0.000 0.422 120 V N 1.690 121.596 119.914 -0.013 0.000 2.270 120 V HA -0.173 3.947 4.120 0.001 0.000 0.245 120 V C 1.822 177.908 176.094 -0.013 0.000 1.043 120 V CA 1.540 63.837 62.300 -0.005 0.000 1.014 120 V CB -0.560 31.265 31.823 0.002 0.000 0.645 120 V HN 0.266 nan 8.190 nan 0.000 0.447 121 N N -0.180 118.499 118.700 -0.035 0.000 2.109 121 N HA -0.071 4.669 4.740 0.001 0.000 0.188 121 N C 1.495 176.970 175.510 -0.057 0.000 1.034 121 N CA 1.298 54.314 53.050 -0.057 0.000 0.846 121 N CB -0.372 38.051 38.487 -0.107 0.000 1.010 121 N HN 0.363 nan 8.380 nan 0.000 0.425 122 L N 0.380 121.566 121.223 -0.062 0.000 2.185 122 L HA 0.306 4.646 4.340 0.001 0.000 0.198 122 L C 1.819 178.698 176.870 0.015 0.000 1.079 122 L CA 0.975 55.791 54.840 -0.041 0.000 0.780 122 L CB -0.547 41.465 42.059 -0.078 0.000 0.955 122 L HN 0.040 nan 8.230 nan 0.000 0.462 123 I N -0.074 120.503 120.570 0.013 0.000 2.286 123 I HA -0.180 3.990 4.170 0.001 0.000 0.248 123 I C 2.387 178.557 176.117 0.088 0.000 1.115 123 I CA 1.297 62.635 61.300 0.062 0.000 1.392 123 I CB -0.961 37.060 38.000 0.035 0.000 1.065 123 I HN 0.435 nan 8.210 nan 0.000 0.418 124 G N -0.075 108.752 108.800 0.045 0.000 2.422 124 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 124 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 124 G C 1.678 176.598 174.900 0.033 0.000 1.146 124 G CA 1.313 46.433 45.100 0.033 0.000 0.769 124 G HN 0.264 nan 8.290 nan 0.000 0.547 125 T N 0.324 114.903 114.554 0.041 0.000 2.857 125 T HA -0.040 4.311 4.350 0.001 0.000 0.266 125 T C 1.877 176.617 174.700 0.066 0.000 1.048 125 T CA 0.773 62.895 62.100 0.037 0.000 1.139 125 T CB -0.215 68.670 68.868 0.029 0.000 0.874 125 T HN 0.235 nan 8.240 nan 0.000 0.455 126 F N 2.623 122.559 119.950 -0.024 0.000 2.186 126 F HA -0.034 4.493 4.527 0.001 0.000 0.299 126 F C 2.121 177.913 175.800 -0.015 0.000 1.090 126 F CA 0.913 58.902 58.000 -0.019 0.000 1.307 126 F CB -0.402 38.586 39.000 -0.020 0.000 1.019 126 F HN 0.060 nan 8.300 nan 0.000 0.489 127 N N 0.253 118.948 118.700 -0.008 0.000 2.120 127 N HA -0.174 4.567 4.740 0.001 0.000 0.188 127 N C 1.786 177.212 175.510 -0.140 0.000 1.024 127 N CA 1.907 54.910 53.050 -0.078 0.000 0.852 127 N CB -0.482 38.010 38.487 0.008 0.000 1.003 127 N HN 0.193 nan 8.380 nan 0.000 0.424 128 V N 0.877 120.732 119.914 -0.097 0.000 2.295 128 V HA -0.181 3.939 4.120 0.001 0.000 0.246 128 V C 2.266 178.278 176.094 -0.138 0.000 1.049 128 V CA 1.392 63.638 62.300 -0.090 0.000 1.024 128 V CB -0.458 31.337 31.823 -0.048 0.000 0.648 128 V HN 0.323 nan 8.190 nan 0.000 0.447 129 I N 0.626 121.084 120.570 -0.187 0.000 2.163 129 I HA -0.295 3.875 4.170 0.001 0.000 0.243 129 I C 2.841 178.780 176.117 -0.297 0.000 1.085 129 I CA 2.226 63.397 61.300 -0.216 0.000 1.347 129 I CB -0.556 37.320 38.000 -0.207 0.000 1.044 129 I HN 0.394 nan 8.210 nan 0.000 0.408 130 R N 1.731 121.930 120.500 -0.501 0.000 2.081 130 R HA -0.149 4.192 4.340 0.001 0.000 0.235 130 R C 2.103 178.272 176.300 -0.219 0.000 1.131 130 R CA 1.501 57.339 56.100 -0.436 0.000 0.960 130 R CB -0.798 29.138 30.300 -0.606 0.000 0.856 130 R HN 0.328 nan 8.270 nan 0.000 0.436 131 L N 0.814 121.930 121.223 -0.178 0.000 2.131 131 L HA -0.016 4.325 4.340 0.001 0.000 0.206 131 L C 2.543 179.363 176.870 -0.083 0.000 1.087 131 L CA 0.364 55.141 54.840 -0.105 0.000 0.767 131 L CB -0.249 41.761 42.059 -0.083 0.000 0.917 131 L HN 0.063 nan 8.230 nan 0.000 0.441 132 V N -0.010 119.852 119.914 -0.087 0.000 2.809 132 V HA -0.127 3.994 4.120 0.001 0.000 0.256 132 V C 2.569 178.630 176.094 -0.055 0.000 1.080 132 V CA 1.436 63.700 62.300 -0.060 0.000 1.102 132 V CB 0.123 31.916 31.823 -0.051 0.000 0.705 132 V HN 0.406 nan 8.190 nan 0.000 0.475 133 A N 0.017 122.794 122.820 -0.072 0.000 1.933 133 A HA -0.038 4.283 4.320 0.001 0.000 0.218 133 A C 2.325 179.885 177.584 -0.041 0.000 1.175 133 A CA 1.755 53.758 52.037 -0.057 0.000 0.628 133 A CB -1.157 17.802 19.000 -0.067 0.000 0.814 133 A HN 0.580 nan 8.150 nan 0.000 0.444 134 G N -0.702 108.072 108.800 -0.044 0.000 2.422 134 G HA2 -0.044 3.917 3.960 0.001 0.000 0.218 134 G HA3 -0.044 3.917 3.960 0.001 0.000 0.218 134 G C 1.444 176.329 174.900 -0.023 0.000 1.140 134 G CA 1.193 46.274 45.100 -0.031 0.000 0.775 134 G HN 0.319 nan 8.290 nan 0.000 0.545 135 V N 0.974 120.873 119.914 -0.025 0.000 2.379 135 V HA -0.138 3.983 4.120 0.001 0.000 0.245 135 V C 2.848 178.935 176.094 -0.011 0.000 1.044 135 V CA 1.861 64.151 62.300 -0.016 0.000 1.036 135 V CB -0.413 31.402 31.823 -0.014 0.000 0.664 135 V HN 0.346 nan 8.190 nan 0.000 0.453 136 M N 0.575 120.166 119.600 -0.015 0.000 2.213 136 M HA -0.072 4.408 4.480 0.001 0.000 0.263 136 M C 2.247 178.541 176.300 -0.010 0.000 1.062 136 M CA 1.917 57.211 55.300 -0.012 0.000 1.105 136 M CB -0.830 31.761 32.600 -0.016 0.000 1.385 136 M HN 0.485 nan 8.290 nan 0.000 0.417 137 G N -0.100 108.693 108.800 -0.012 0.000 2.479 137 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 137 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 137 G C 1.357 176.253 174.900 -0.006 0.000 1.115 137 G CA 0.544 45.638 45.100 -0.009 0.000 0.757 137 G HN 0.513 nan 8.290 nan 0.000 0.560 138 Q N 0.144 119.940 119.800 -0.006 0.000 2.369 138 Q HA 0.024 4.365 4.340 0.001 0.000 0.206 138 Q C 0.450 176.449 176.000 -0.000 0.000 0.963 138 Q CA -0.041 55.760 55.803 -0.003 0.000 0.894 138 Q CB 0.063 28.799 28.738 -0.002 0.000 0.965 138 Q HN 0.350 nan 8.270 nan 0.000 0.475 139 N N 1.829 120.529 118.700 -0.000 0.000 2.453 139 N HA -0.006 4.735 4.740 0.001 0.000 0.253 139 N C -0.207 175.304 175.510 0.001 0.000 1.252 139 N CA 0.096 53.147 53.050 0.002 0.000 0.917 139 N CB 0.620 39.108 38.487 0.001 0.000 1.117 139 N HN 0.098 nan 8.380 nan 0.000 0.442 140 E N 1.798 121.999 120.200 0.003 0.000 2.338 140 E HA 0.210 4.560 4.350 0.001 0.000 0.272 140 E C -2.310 174.291 176.600 0.003 0.000 1.029 140 E CA -1.444 54.957 56.400 0.003 0.000 0.872 140 E CB 0.311 30.013 29.700 0.003 0.000 1.015 140 E HN 0.291 nan 8.360 nan 0.000 0.417 141 P HA 0.076 nan 4.420 nan 0.000 0.271 141 P C -0.743 176.560 177.300 0.004 0.000 1.216 141 P CA -0.283 62.819 63.100 0.004 0.000 0.771 141 P CB 0.546 32.248 31.700 0.005 0.000 0.864 142 D N 1.526 121.929 120.400 0.004 0.000 2.325 142 D HA 0.054 4.694 4.640 0.001 0.000 0.262 142 D C 1.663 177.967 176.300 0.006 0.000 1.263 142 D CA 0.198 54.201 54.000 0.004 0.000 1.020 142 D CB -0.812 39.990 40.800 0.004 0.000 1.117 142 D HN 0.330 nan 8.370 nan 0.000 0.545 143 Q N -1.067 118.736 119.800 0.005 0.000 2.224 143 Q HA 0.109 4.450 4.340 0.001 0.000 0.203 143 Q C 2.030 178.035 176.000 0.009 0.000 0.970 143 Q CA 1.746 57.552 55.803 0.005 0.000 0.865 143 Q CB -1.133 27.607 28.738 0.003 0.000 0.922 143 Q HN 0.733 nan 8.270 nan 0.000 0.445 144 G N -1.763 107.044 108.800 0.012 0.000 3.371 144 G HA2 0.420 4.380 3.960 0.001 0.000 0.248 144 G HA3 0.420 4.380 3.960 0.001 0.000 0.248 144 G C 1.190 176.104 174.900 0.022 0.000 1.161 144 G CA 0.441 45.552 45.100 0.019 0.000 0.796 144 G HN 1.534 nan 8.290 nan 0.000 0.539 145 G N -0.708 108.101 108.800 0.015 0.000 2.179 145 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 145 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 145 G C 0.327 175.234 174.900 0.012 0.000 0.977 145 G CA 0.414 45.522 45.100 0.014 0.000 0.641 145 G HN 0.758 nan 8.290 nan 0.000 0.533 146 Q N -0.183 119.624 119.800 0.011 0.000 2.288 146 Q HA 0.635 4.975 4.340 0.001 0.000 0.254 146 Q C 1.304 177.306 176.000 0.003 0.000 0.932 146 Q CA -0.590 55.217 55.803 0.007 0.000 0.902 146 Q CB 0.456 29.200 28.738 0.009 0.000 1.203 146 Q HN 0.429 nan 8.270 nan 0.000 0.415 147 R N 1.798 122.297 120.500 -0.001 0.000 2.419 147 R HA 0.311 4.651 4.340 0.001 0.000 0.235 147 R C -0.073 176.223 176.300 -0.006 0.000 0.899 147 R CA 0.347 56.445 56.100 -0.003 0.000 1.048 147 R CB 1.466 31.764 30.300 -0.004 0.000 1.182 147 R HN 0.762 nan 8.270 nan 0.000 0.544 148 G N -0.174 108.621 108.800 -0.008 0.000 2.356 148 G HA2 0.382 4.342 3.960 0.001 0.000 0.294 148 G HA3 0.382 4.342 3.960 0.001 0.000 0.294 148 G C -1.833 173.058 174.900 -0.015 0.000 1.423 148 G CA -0.531 44.562 45.100 -0.012 0.000 0.806 148 G HN -0.096 nan 8.290 nan 0.000 0.527 149 V N 0.420 120.323 119.914 -0.018 0.000 2.686 149 V HA 0.587 4.707 4.120 0.001 0.000 0.306 149 V C -0.502 175.580 176.094 -0.021 0.000 1.065 149 V CA -0.538 61.750 62.300 -0.020 0.000 0.894 149 V CB 1.736 33.545 31.823 -0.023 0.000 1.004 149 V HN 0.699 nan 8.190 nan 0.000 0.424 150 I N 5.313 125.871 120.570 -0.020 0.000 2.406 150 I HA 0.548 4.719 4.170 0.001 0.000 0.290 150 I C -0.818 175.291 176.117 -0.014 0.000 0.999 150 I CA -0.383 60.907 61.300 -0.018 0.000 1.124 150 I CB 1.852 39.840 38.000 -0.020 0.000 1.289 150 I HN 0.443 nan 8.210 nan 0.000 0.441 151 I N 6.521 127.085 120.570 -0.009 0.000 2.406 151 I HA 0.363 4.533 4.170 0.001 0.000 0.290 151 I C -0.497 175.630 176.117 0.018 0.000 0.999 151 I CA -0.594 60.703 61.300 -0.005 0.000 1.124 151 I CB 1.395 39.382 38.000 -0.022 0.000 1.289 151 I HN 0.533 nan 8.210 nan 0.000 0.441 152 N N 3.581 122.295 118.700 0.024 0.000 2.404 152 N HA 0.491 5.232 4.740 0.001 0.000 0.297 152 N C -0.863 174.682 175.510 0.058 0.000 1.163 152 N CA -0.569 52.501 53.050 0.034 0.000 0.864 152 N CB 2.104 40.603 38.487 0.020 0.000 1.247 152 N HN 0.397 nan 8.380 nan 0.000 0.510 153 T N 0.545 115.128 114.554 0.048 0.000 2.788 153 T HA 0.569 4.920 4.350 0.001 0.000 0.296 153 T C 0.557 175.251 174.700 -0.009 0.000 1.009 153 T CA -0.542 61.592 62.100 0.055 0.000 0.949 153 T CB 1.322 70.206 68.868 0.026 0.000 0.946 153 T HN 0.588 nan 8.240 nan 0.000 0.453 154 A N 3.027 125.843 122.820 -0.007 0.000 3.770 154 A HA 0.941 5.261 4.320 0.001 0.000 0.186 154 A C 0.617 178.159 177.584 -0.071 0.000 1.796 154 A CA -0.285 51.706 52.037 -0.076 0.000 1.822 154 A CB 0.086 19.043 19.000 -0.073 0.000 1.392 154 A HN 0.851 nan 8.150 nan 0.000 0.461 155 S N -3.453 112.220 115.700 -0.045 0.000 2.683 155 S HA 0.256 4.727 4.470 0.001 0.000 0.278 155 S C 0.311 174.959 174.600 0.080 0.000 1.059 155 S CA 0.108 58.330 58.200 0.037 0.000 0.847 155 S CB 0.560 63.781 63.200 0.034 0.000 1.078 155 S HN 1.793 nan 8.310 nan 0.000 0.456 156 V N 1.599 121.619 119.914 0.177 0.000 2.913 156 V HA 0.241 4.361 4.120 0.001 0.000 0.260 156 V C 2.214 178.412 176.094 0.173 0.000 1.098 156 V CA 1.952 64.404 62.300 0.254 0.000 1.121 156 V CB -1.453 30.512 31.823 0.237 0.000 0.714 156 V HN 1.167 nan 8.190 nan 0.000 0.487 157 A N 0.402 123.291 122.820 0.114 0.000 2.216 157 A HA 0.333 4.654 4.320 0.001 0.000 0.214 157 A C 2.297 179.846 177.584 -0.059 0.000 1.160 157 A CA 1.357 53.448 52.037 0.090 0.000 0.725 157 A CB -0.597 18.540 19.000 0.229 0.000 0.784 157 A HN 0.918 nan 8.150 nan 0.000 0.472 158 A N -1.515 121.145 122.820 -0.266 0.000 2.119 158 A HA 0.277 4.598 4.320 0.001 0.000 0.216 158 A C 1.525 178.745 177.584 -0.607 0.000 1.152 158 A CA 1.091 52.812 52.037 -0.526 0.000 0.708 158 A CB -0.376 18.119 19.000 -0.842 0.000 0.805 158 A HN 0.488 nan 8.150 nan 0.000 0.460 159 F N -1.128 118.842 119.950 0.034 0.000 2.592 159 F HA 0.271 4.799 4.527 0.001 0.000 0.280 159 F C 0.529 176.353 175.800 0.040 0.000 1.083 159 F CA 0.197 58.218 58.000 0.034 0.000 1.365 159 F CB 0.272 39.292 39.000 0.033 0.000 1.100 159 F HN 0.043 nan 8.300 nan 0.000 0.633 160 E N 0.353 120.676 120.200 0.204 0.000 4.052 160 E HA 0.319 4.670 4.350 0.001 0.000 0.219 160 E C 0.298 176.961 176.600 0.106 0.000 1.166 160 E CA -0.295 56.188 56.400 0.139 0.000 1.338 160 E CB 0.598 30.377 29.700 0.131 0.000 1.212 160 E HN 0.168 nan 8.360 nan 0.000 0.432 161 G N 1.168 110.020 108.800 0.087 0.000 2.321 161 G HA2 -0.029 3.932 3.960 0.001 0.000 0.237 161 G HA3 -0.029 3.932 3.960 0.001 0.000 0.237 161 G C 0.033 174.981 174.900 0.081 0.000 1.282 161 G CA -0.132 45.022 45.100 0.089 0.000 0.886 161 G HN 0.190 nan 8.290 nan 0.000 0.528 162 Q N 0.189 120.037 119.800 0.079 0.000 2.185 162 Q HA 0.333 4.674 4.340 0.001 0.000 0.225 162 Q C 0.174 176.209 176.000 0.059 0.000 0.983 162 Q CA -1.004 54.836 55.803 0.061 0.000 0.950 162 Q CB 1.567 30.334 28.738 0.048 0.000 1.176 162 Q HN 0.333 nan 8.270 nan 0.000 0.510 163 V N 1.220 121.161 119.914 0.045 0.000 2.584 163 V HA 0.042 4.162 4.120 0.001 0.000 0.303 163 V C 1.222 177.346 176.094 0.051 0.000 1.035 163 V CA 2.120 64.446 62.300 0.043 0.000 1.172 163 V CB -0.102 31.733 31.823 0.021 0.000 0.896 163 V HN 1.109 nan 8.190 nan 0.000 0.486 164 G N 3.914 112.759 108.800 0.075 0.000 2.175 164 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 164 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 164 G C 0.502 175.467 174.900 0.108 0.000 0.982 164 G CA 0.363 45.515 45.100 0.088 0.000 0.641 164 G HN 0.662 nan 8.290 nan 0.000 0.527 165 Q N -0.184 119.684 119.800 0.112 0.000 2.204 165 Q HA 0.580 4.921 4.340 0.001 0.000 0.209 165 Q C 2.440 178.547 176.000 0.179 0.000 0.861 165 Q CA 0.442 56.329 55.803 0.140 0.000 0.971 165 Q CB 0.542 29.360 28.738 0.133 0.000 1.095 165 Q HN 0.639 nan 8.270 nan 0.000 0.486 166 A N 1.197 124.132 122.820 0.191 0.000 1.883 166 A HA -0.223 4.098 4.320 0.001 0.000 0.217 166 A C 2.240 179.958 177.584 0.224 0.000 1.186 166 A CA 1.946 54.102 52.037 0.198 0.000 0.624 166 A CB -0.539 18.574 19.000 0.189 0.000 0.822 166 A HN 0.443 nan 8.150 nan 0.000 0.444 167 A N -1.662 121.297 122.820 0.232 0.000 1.858 167 A HA -0.115 4.205 4.320 0.001 0.000 0.216 167 A C 2.177 179.709 177.584 -0.086 0.000 1.190 167 A CA 1.723 53.720 52.037 -0.067 0.000 0.617 167 A CB -0.946 18.058 19.000 0.007 0.000 0.827 167 A HN 0.714 nan 8.150 nan 0.000 0.443 168 Y N 1.352 121.613 120.300 -0.065 0.000 2.128 168 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 168 Y C 2.839 178.696 175.900 -0.072 0.000 1.154 168 Y CA 1.975 60.035 58.100 -0.067 0.000 1.149 168 Y CB -0.413 38.033 38.460 -0.025 0.000 0.976 168 Y HN 0.311 nan 8.280 nan 0.000 0.505 169 S N 0.178 115.912 115.700 0.057 0.000 2.370 169 S HA -0.242 4.229 4.470 0.001 0.000 0.226 169 S C 2.266 176.801 174.600 -0.108 0.000 1.033 169 S CA 1.101 59.276 58.200 -0.041 0.000 1.011 169 S CB -0.885 62.337 63.200 0.035 0.000 0.852 169 S HN 0.643 nan 8.310 nan 0.000 0.457 170 A N 1.888 124.669 122.820 -0.064 0.000 1.883 170 A HA -0.143 4.178 4.320 0.001 0.000 0.217 170 A C 2.407 179.897 177.584 -0.157 0.000 1.186 170 A CA 2.201 54.199 52.037 -0.066 0.000 0.624 170 A CB -1.151 17.863 19.000 0.023 0.000 0.822 170 A HN 0.640 nan 8.150 nan 0.000 0.444 171 S N -0.378 115.180 115.700 -0.237 0.000 2.368 171 S HA -0.172 4.298 4.470 0.001 0.000 0.225 171 S C 1.819 176.271 174.600 -0.246 0.000 1.030 171 S CA 1.500 59.555 58.200 -0.242 0.000 0.999 171 S CB -0.259 62.785 63.200 -0.261 0.000 0.844 171 S HN 0.439 nan 8.310 nan 0.000 0.459 172 K N 1.311 121.516 120.400 -0.326 0.000 2.228 172 K HA 0.183 4.503 4.320 0.001 0.000 0.202 172 K C 2.339 178.784 176.600 -0.259 0.000 1.051 172 K CA 1.071 57.166 56.287 -0.320 0.000 0.960 172 K CB -1.267 30.972 32.500 -0.434 0.000 0.743 172 K HN 0.540 nan 8.250 nan 0.000 0.458 173 G N 0.828 109.484 108.800 -0.240 0.000 2.422 173 G HA2 -0.164 3.796 3.960 0.001 0.000 0.218 173 G HA3 -0.164 3.796 3.960 0.001 0.000 0.218 173 G C 1.638 176.452 174.900 -0.142 0.000 1.140 173 G CA 0.907 45.878 45.100 -0.215 0.000 0.775 173 G HN 0.399 nan 8.290 nan 0.000 0.545 174 G N 1.058 109.783 108.800 -0.125 0.000 2.408 174 G HA2 -0.130 3.831 3.960 0.001 0.000 0.217 174 G HA3 -0.130 3.831 3.960 0.001 0.000 0.217 174 G C 1.734 176.586 174.900 -0.079 0.000 1.150 174 G CA 0.731 45.775 45.100 -0.093 0.000 0.776 174 G HN 0.442 nan 8.290 nan 0.000 0.542 175 I N 0.274 120.790 120.570 -0.090 0.000 2.202 175 I HA -0.138 4.033 4.170 0.001 0.000 0.242 175 I C 2.771 178.863 176.117 -0.041 0.000 1.091 175 I CA 0.379 61.645 61.300 -0.056 0.000 1.368 175 I CB -0.291 37.669 38.000 -0.067 0.000 1.058 175 I HN 0.012 nan 8.210 nan 0.000 0.410 176 V N 1.154 121.026 119.914 -0.069 0.000 2.255 176 V HA -0.281 3.839 4.120 0.001 0.000 0.247 176 V C 2.622 178.712 176.094 -0.007 0.000 1.051 176 V CA 2.397 64.679 62.300 -0.031 0.000 1.018 176 V CB -1.530 30.242 31.823 -0.084 0.000 0.641 176 V HN 0.593 nan 8.190 nan 0.000 0.445 177 G N 0.310 109.094 108.800 -0.027 0.000 2.442 177 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 177 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 177 G C 1.484 176.377 174.900 -0.011 0.000 1.141 177 G CA 1.306 46.397 45.100 -0.015 0.000 0.763 177 G HN 0.657 nan 8.290 nan 0.000 0.554 178 M N -0.408 119.184 119.600 -0.013 0.000 2.561 178 M HA 0.271 4.752 4.480 0.001 0.000 0.238 178 M C 1.892 178.207 176.300 0.025 0.000 1.131 178 M CA 1.017 56.318 55.300 0.002 0.000 1.046 178 M CB -0.326 32.273 32.600 -0.002 0.000 1.532 178 M HN -0.084 nan 8.290 nan 0.000 0.497 179 T N 2.316 116.883 114.554 0.021 0.000 2.652 179 T HA -0.133 4.217 4.350 0.001 0.000 0.267 179 T C 1.707 176.418 174.700 0.018 0.000 1.039 179 T CA 1.799 63.913 62.100 0.024 0.000 1.153 179 T CB -0.265 68.618 68.868 0.024 0.000 0.863 179 T HN 0.383 nan 8.240 nan 0.000 0.428 180 L N 2.539 123.770 121.223 0.013 0.000 2.005 180 L HA 0.018 4.359 4.340 0.001 0.000 0.207 180 L C -0.745 176.129 176.870 0.007 0.000 1.072 180 L CA 1.878 56.721 54.840 0.005 0.000 0.744 180 L CB -1.356 40.705 42.059 0.003 0.000 0.895 180 L HN 0.135 nan 8.230 nan 0.000 0.433 181 P HA -0.168 nan 4.420 nan 0.000 0.218 181 P C 2.091 179.408 177.300 0.029 0.000 1.149 181 P CA 1.761 64.870 63.100 0.015 0.000 0.817 181 P CB -0.057 31.649 31.700 0.010 0.000 0.785 182 I N -0.236 120.360 120.570 0.044 0.000 2.353 182 I HA -0.164 4.006 4.170 0.001 0.000 0.248 182 I C 2.571 178.704 176.117 0.027 0.000 1.119 182 I CA 1.232 62.567 61.300 0.058 0.000 1.417 182 I CB -0.790 37.264 38.000 0.089 0.000 1.078 182 I HN -0.096 nan 8.210 nan 0.000 0.421 183 A N 1.101 123.928 122.820 0.012 0.000 1.902 183 A HA -0.190 4.130 4.320 0.001 0.000 0.217 183 A C 2.380 179.959 177.584 -0.008 0.000 1.181 183 A CA 1.427 53.460 52.037 -0.006 0.000 0.623 183 A CB -0.516 18.472 19.000 -0.019 0.000 0.818 183 A HN 0.306 nan 8.150 nan 0.000 0.443 184 R N -0.398 120.100 120.500 -0.004 0.000 2.092 184 R HA -0.098 4.243 4.340 0.001 0.000 0.231 184 R C 1.548 177.849 176.300 0.003 0.000 1.119 184 R CA 1.379 57.476 56.100 -0.004 0.000 0.970 184 R CB -0.327 29.971 30.300 -0.003 0.000 0.864 184 R HN 0.436 nan 8.270 nan 0.000 0.440 185 D N 0.598 121.005 120.400 0.012 0.000 2.117 185 D HA -0.097 4.544 4.640 0.001 0.000 0.197 185 D C 1.543 177.849 176.300 0.010 0.000 0.987 185 D CA 1.122 55.133 54.000 0.017 0.000 0.829 185 D CB 0.080 40.901 40.800 0.034 0.000 0.961 185 D HN 0.194 nan 8.370 nan 0.000 0.460 186 L N 0.133 121.360 121.223 0.005 0.000 2.592 186 L HA 0.258 4.599 4.340 0.001 0.000 0.227 186 L C 2.134 179.000 176.870 -0.006 0.000 1.127 186 L CA -0.117 54.722 54.840 -0.002 0.000 0.884 186 L CB -0.082 41.974 42.059 -0.006 0.000 1.065 186 L HN -0.088 nan 8.230 nan 0.000 0.457 187 A N 1.534 124.350 122.820 -0.007 0.000 1.883 187 A HA -0.107 4.214 4.320 0.001 0.000 0.217 187 A C 0.067 177.649 177.584 -0.004 0.000 1.186 187 A CA 1.482 53.513 52.037 -0.009 0.000 0.624 187 A CB -1.612 17.381 19.000 -0.012 0.000 0.822 187 A HN 0.302 nan 8.150 nan 0.000 0.444 188 P HA -0.100 nan 4.420 nan 0.000 0.221 188 P C 1.026 178.326 177.300 0.001 0.000 1.145 188 P CA 1.086 64.186 63.100 0.001 0.000 0.795 188 P CB -0.223 31.478 31.700 0.002 0.000 0.775 189 I N -6.157 114.412 120.570 -0.001 0.000 3.914 189 I HA 0.519 4.690 4.170 0.001 0.000 0.333 189 I C 0.728 176.844 176.117 -0.002 0.000 1.449 189 I CA -0.034 61.265 61.300 -0.002 0.000 1.135 189 I CB -0.634 37.364 38.000 -0.004 0.000 1.073 189 I HN -0.056 nan 8.210 nan 0.000 0.401 190 G N 2.697 111.496 108.800 -0.002 0.000 2.272 190 G HA2 -0.240 3.721 3.960 0.001 0.000 0.280 190 G HA3 -0.240 3.721 3.960 0.001 0.000 0.280 190 G C -0.226 174.670 174.900 -0.005 0.000 1.067 190 G CA 0.089 45.188 45.100 -0.001 0.000 0.902 190 G HN 0.534 nan 8.290 nan 0.000 0.500 191 I N 0.345 120.910 120.570 -0.010 0.000 2.382 191 I HA 0.370 4.541 4.170 0.001 0.000 0.286 191 I C 0.883 176.989 176.117 -0.017 0.000 1.002 191 I CA -0.860 60.432 61.300 -0.013 0.000 1.135 191 I CB 1.163 39.154 38.000 -0.016 0.000 1.288 191 I HN 0.058 nan 8.210 nan 0.000 0.448 192 R N 4.597 125.085 120.500 -0.019 0.000 2.490 192 R HA 0.601 4.942 4.340 0.001 0.000 0.278 192 R C -0.951 175.336 176.300 -0.023 0.000 1.069 192 R CA -0.546 55.539 56.100 -0.026 0.000 1.080 192 R CB 1.605 31.889 30.300 -0.028 0.000 1.030 192 R HN 0.326 nan 8.270 nan 0.000 0.491 193 V N 3.523 123.423 119.914 -0.023 0.000 2.447 193 V HA 0.335 4.456 4.120 0.001 0.000 0.292 193 V C -0.547 175.538 176.094 -0.015 0.000 1.021 193 V CA -0.684 61.608 62.300 -0.014 0.000 0.850 193 V CB 1.787 33.607 31.823 -0.005 0.000 1.005 193 V HN 0.447 nan 8.190 nan 0.000 0.426 194 V N 3.248 123.154 119.914 -0.013 0.000 2.876 194 V HA 0.659 4.779 4.120 0.001 0.000 0.312 194 V C -0.059 176.035 176.094 0.000 0.000 1.085 194 V CA -0.414 61.880 62.300 -0.011 0.000 0.945 194 V CB 2.712 34.521 31.823 -0.023 0.000 1.017 194 V HN 0.824 nan 8.190 nan 0.000 0.428 195 T N 4.513 119.075 114.554 0.013 0.000 2.841 195 T HA 0.681 5.031 4.350 0.001 0.000 0.283 195 T C -0.503 174.221 174.700 0.040 0.000 1.000 195 T CA -0.200 61.917 62.100 0.028 0.000 0.977 195 T CB 1.231 70.120 68.868 0.036 0.000 0.979 195 T HN 0.389 nan 8.240 nan 0.000 0.446 196 I N 2.279 122.880 120.570 0.052 0.000 2.412 196 I HA 0.604 4.774 4.170 0.001 0.000 0.296 196 I C 0.154 176.341 176.117 0.116 0.000 0.987 196 I CA -0.946 60.398 61.300 0.073 0.000 1.180 196 I CB 1.551 39.577 38.000 0.043 0.000 1.340 196 I HN 0.659 nan 8.210 nan 0.000 0.455 197 A N 8.167 131.070 122.820 0.138 0.000 2.508 197 A HA 0.655 4.976 4.320 0.001 0.000 0.336 197 A C -2.610 175.079 177.584 0.175 0.000 1.360 197 A CA -1.552 50.580 52.037 0.159 0.000 0.841 197 A CB -0.117 19.032 19.000 0.248 0.000 1.136 197 A HN 0.311 nan 8.150 nan 0.000 0.489 198 P HA 0.308 nan 4.420 nan 0.000 0.271 198 P C 0.880 178.327 177.300 0.246 0.000 1.218 198 P CA 0.217 63.420 63.100 0.172 0.000 0.780 198 P CB 1.302 32.938 31.700 -0.106 0.000 0.901 199 G N 1.903 110.915 108.800 0.352 0.000 3.286 199 G HA2 0.367 4.328 3.960 0.001 0.000 0.173 199 G HA3 0.367 4.328 3.960 0.001 0.000 0.173 199 G C -0.650 174.433 174.900 0.304 0.000 1.704 199 G CA -0.578 44.682 45.100 0.267 0.000 1.041 199 G HN 0.400 nan 8.290 nan 0.000 0.561 200 L N 0.618 121.962 121.223 0.202 0.000 2.272 200 L HA 0.495 4.836 4.340 0.001 0.000 0.289 200 L C -1.120 175.824 176.870 0.124 0.000 1.032 200 L CA -0.387 54.551 54.840 0.164 0.000 0.810 200 L CB 1.253 43.345 42.059 0.055 0.000 1.205 200 L HN 0.151 nan 8.230 nan 0.000 0.422 201 F N 1.076 121.028 119.950 0.002 0.000 2.538 201 F HA 0.556 5.084 4.527 0.001 0.000 0.325 201 F C 0.522 176.312 175.800 -0.016 0.000 1.066 201 F CA -0.821 57.176 58.000 -0.005 0.000 0.946 201 F CB 1.906 40.900 39.000 -0.010 0.000 1.199 201 F HN 0.393 nan 8.300 nan 0.000 0.473 202 A N 2.055 124.940 122.820 0.109 0.000 2.915 202 A HA 0.522 4.842 4.320 0.001 0.000 0.292 202 A C -0.014 177.614 177.584 0.075 0.000 1.632 202 A CA 0.121 52.192 52.037 0.056 0.000 1.337 202 A CB -1.218 17.786 19.000 0.007 0.000 1.111 202 A HN 0.722 nan 8.150 nan 0.000 0.569 203 T N -0.485 114.107 114.554 0.063 0.000 2.887 203 T HA 0.767 5.117 4.350 0.001 0.000 0.292 203 T C -2.290 172.417 174.700 0.011 0.000 1.087 203 T CA -1.256 60.864 62.100 0.034 0.000 1.009 203 T CB 0.117 68.997 68.868 0.020 0.000 1.203 203 T HN 0.271 nan 8.240 nan 0.000 0.518 220 Q N 0.731 120.535 119.800 0.007 0.000 2.331 220 Q HA 0.493 4.833 4.340 0.001 0.000 0.203 220 Q C 0.862 176.872 176.000 0.017 0.000 0.944 220 Q CA 1.639 57.450 55.803 0.014 0.000 0.892 220 Q CB -0.286 nan 28.738 nan 0.000 0.983 220 Q HN 1.290 nan 8.270 nan 0.000 0.482 221 V N 2.060 121.977 119.914 0.006 0.000 2.455 221 V HA 0.110 4.230 4.120 0.001 0.000 0.273 221 V C -1.637 174.475 176.094 0.030 0.000 1.045 221 V CA -0.983 61.321 62.300 0.007 0.000 0.976 221 V CB 1.201 33.005 31.823 -0.032 0.000 0.993 221 V HN 0.262 nan 8.190 nan 0.000 0.475 222 P HA -0.121 nan 4.420 nan 0.000 0.213 222 P C -0.156 177.257 177.300 0.187 0.000 1.176 222 P CA 1.472 64.630 63.100 0.097 0.000 0.919 222 P CB 0.183 31.936 31.700 0.088 0.000 0.791 223 F N -2.187 117.757 119.950 -0.010 0.000 2.660 223 F HA 0.361 4.888 4.527 0.001 0.000 0.320 223 F C -2.863 172.926 175.800 -0.019 0.000 1.099 223 F CA -2.388 55.603 58.000 -0.015 0.000 1.061 223 F CB 0.660 39.654 39.000 -0.011 0.000 1.300 223 F HN -0.232 nan 8.300 nan 0.000 0.479 224 P HA 0.162 nan 4.420 nan 0.000 0.271 224 P C -0.627 176.460 177.300 -0.355 0.000 1.218 224 P CA -0.154 62.301 63.100 -1.075 0.000 0.780 224 P CB 1.282 32.436 31.700 -0.910 0.000 0.901 225 S N 2.145 117.745 115.700 -0.167 0.000 3.869 225 S HA 0.304 4.774 4.470 0.001 0.000 0.241 225 S C 0.037 174.587 174.600 -0.083 0.000 1.363 225 S CA -0.556 57.609 58.200 -0.058 0.000 0.894 225 S CB -1.235 61.982 63.200 0.029 0.000 1.519 225 S HN 0.535 nan 8.310 nan 0.000 0.470 226 R N 1.389 121.816 120.500 -0.121 0.000 2.752 226 R HA 0.410 4.751 4.340 0.001 0.000 0.277 226 R C -1.469 174.738 176.300 -0.155 0.000 1.024 226 R CA -1.139 54.889 56.100 -0.121 0.000 0.866 226 R CB 0.290 30.509 30.300 -0.135 0.000 1.278 226 R HN 0.208 nan 8.270 nan 0.000 0.473 227 L N 1.202 122.337 121.223 -0.147 0.000 2.467 227 L HA 0.323 4.664 4.340 0.001 0.000 0.270 227 L C 1.191 177.853 176.870 -0.348 0.000 1.205 227 L CA 0.263 54.985 54.840 -0.197 0.000 0.828 227 L CB 0.363 42.347 42.059 -0.124 0.000 1.101 227 L HN 0.879 nan 8.230 nan 0.000 0.479 228 G N 0.469 108.864 108.800 -0.675 0.000 2.544 228 G HA2 0.083 4.043 3.960 0.001 0.000 0.242 228 G HA3 0.083 4.043 3.960 0.001 0.000 0.242 228 G C -0.719 173.798 174.900 -0.638 0.000 1.247 228 G CA -0.337 44.085 45.100 -1.130 0.000 0.840 228 G HN 0.663 nan 8.290 nan 0.000 0.578 229 D N 1.362 121.587 120.400 -0.292 0.000 2.198 229 D HA 0.284 4.924 4.640 0.001 0.000 0.245 229 D C -1.428 175.050 176.300 0.297 0.000 1.079 229 D CA -2.244 51.766 54.000 0.016 0.000 0.854 229 D CB 2.004 42.800 40.800 -0.006 0.000 1.148 229 D HN -0.043 nan 8.370 nan 0.000 0.456 230 P HA -0.147 nan 4.420 nan 0.000 0.217 230 P C 0.873 178.336 177.300 0.270 0.000 1.148 230 P CA 1.567 64.855 63.100 0.314 0.000 0.834 230 P CB 0.174 31.967 31.700 0.156 0.000 0.783 231 A N -0.325 122.610 122.820 0.192 0.000 2.067 231 A HA -0.209 4.112 4.320 0.001 0.000 0.219 231 A C 2.047 179.746 177.584 0.191 0.000 1.158 231 A CA 1.432 53.565 52.037 0.159 0.000 0.661 231 A CB -0.957 18.100 19.000 0.095 0.000 0.801 231 A HN 0.235 nan 8.150 nan 0.000 0.452 232 E N -1.752 118.590 120.200 0.237 0.000 2.107 232 E HA -0.161 4.189 4.350 0.001 0.000 0.191 232 E C 1.766 178.552 176.600 0.311 0.000 0.982 232 E CA 1.167 57.710 56.400 0.239 0.000 0.809 232 E CB -0.295 29.525 29.700 0.199 0.000 0.756 232 E HN 0.809 nan 8.360 nan 0.000 0.459 233 Y N 1.584 122.030 120.300 0.244 0.000 2.181 233 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 233 Y C 2.285 178.218 175.900 0.055 0.000 1.146 233 Y CA 1.514 59.651 58.100 0.061 0.000 1.164 233 Y CB -0.298 38.052 38.460 -0.184 0.000 0.982 233 Y HN -0.003 nan 8.280 nan 0.000 0.515 234 A N -0.165 122.781 122.820 0.211 0.000 1.902 234 A HA -0.272 4.049 4.320 0.001 0.000 0.217 234 A C 2.325 179.930 177.584 0.034 0.000 1.181 234 A CA 1.886 53.985 52.037 0.104 0.000 0.623 234 A CB -1.408 17.677 19.000 0.141 0.000 0.818 234 A HN 0.765 nan 8.150 nan 0.000 0.443 235 H N -0.468 118.601 119.070 -0.002 0.000 2.353 235 H HA -0.135 4.422 4.556 0.001 0.000 0.300 235 H C 2.008 177.303 175.328 -0.055 0.000 1.090 235 H CA 1.939 57.978 56.048 -0.014 0.000 1.327 235 H CB -0.233 29.537 29.762 0.013 0.000 1.383 235 H HN 0.357 nan 8.280 nan 0.000 0.508 236 L N 0.833 122.037 121.223 -0.031 0.000 2.083 236 L HA -0.124 4.216 4.340 0.001 0.000 0.209 236 L C 2.617 179.346 176.870 -0.235 0.000 1.083 236 L CA 1.077 55.835 54.840 -0.138 0.000 0.752 236 L CB -0.713 41.291 42.059 -0.091 0.000 0.899 236 L HN 0.081 nan 8.230 nan 0.000 0.433 237 V N -0.317 119.414 119.914 -0.305 0.000 2.295 237 V HA -0.364 3.756 4.120 0.001 0.000 0.246 237 V C 2.584 178.578 176.094 -0.167 0.000 1.049 237 V CA 2.107 64.255 62.300 -0.254 0.000 1.024 237 V CB -0.643 31.032 31.823 -0.246 0.000 0.648 237 V HN 0.679 nan 8.190 nan 0.000 0.447 238 Q N -0.368 119.335 119.800 -0.163 0.000 2.096 238 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 238 Q C 2.277 178.177 176.000 -0.166 0.000 0.982 238 Q CA 2.548 58.265 55.803 -0.145 0.000 0.850 238 Q CB -0.264 28.391 28.738 -0.138 0.000 0.901 238 Q HN 0.686 nan 8.270 nan 0.000 0.422 239 M N -0.348 119.110 119.600 -0.235 0.000 2.080 239 M HA -0.168 4.312 4.480 0.001 0.000 0.260 239 M C 1.805 178.039 176.300 -0.110 0.000 1.068 239 M CA 1.617 56.804 55.300 -0.187 0.000 1.109 239 M CB -0.068 32.406 32.600 -0.209 0.000 1.342 239 M HN 0.212 nan 8.290 nan 0.000 0.405 240 V N 1.180 121.028 119.914 -0.110 0.000 2.343 240 V HA -0.298 3.822 4.120 0.001 0.000 0.247 240 V C 2.390 178.448 176.094 -0.059 0.000 1.051 240 V CA 2.028 64.282 62.300 -0.076 0.000 1.036 240 V CB -0.709 31.063 31.823 -0.086 0.000 0.654 240 V HN 0.538 nan 8.190 nan 0.000 0.451 241 I N -0.169 120.360 120.570 -0.068 0.000 2.179 241 I HA -0.257 3.913 4.170 0.001 0.000 0.242 241 I C 2.524 178.617 176.117 -0.040 0.000 1.088 241 I CA 1.763 63.033 61.300 -0.051 0.000 1.357 241 I CB -0.396 37.572 38.000 -0.055 0.000 1.051 241 I HN 0.374 nan 8.210 nan 0.000 0.409 242 E N 0.162 120.333 120.200 -0.048 0.000 2.152 242 E HA -0.119 4.231 4.350 0.001 0.000 0.192 242 E C 0.906 177.497 176.600 -0.015 0.000 0.983 242 E CA 0.280 56.660 56.400 -0.033 0.000 0.818 242 E CB -0.074 29.600 29.700 -0.044 0.000 0.758 242 E HN 0.313 nan 8.360 nan 0.000 0.467 243 N N 1.104 119.797 118.700 -0.011 0.000 2.408 243 N HA 0.036 4.776 4.740 0.001 0.000 0.257 243 N C -2.130 173.405 175.510 0.043 0.000 1.064 243 N CA -1.569 51.492 53.050 0.018 0.000 0.952 243 N CB 1.306 39.806 38.487 0.021 0.000 1.093 243 N HN -0.168 nan 8.380 nan 0.000 0.490 244 P HA 0.023 nan 4.420 nan 0.000 0.230 244 P C 0.381 177.790 177.300 0.181 0.000 1.158 244 P CA 0.608 63.765 63.100 0.095 0.000 0.769 244 P CB 0.036 31.790 31.700 0.089 0.000 0.807 245 F N -1.241 118.702 119.950 -0.012 0.000 2.678 245 F HA 0.290 4.817 4.527 0.001 0.000 0.305 245 F C 0.422 176.217 175.800 -0.008 0.000 1.090 245 F CA -0.681 57.313 58.000 -0.009 0.000 1.272 245 F CB 0.222 39.218 39.000 -0.007 0.000 1.060 245 F HN -0.265 nan 8.300 nan 0.000 0.576 246 L N 1.929 123.167 121.223 0.024 0.000 2.278 246 L HA 0.332 4.673 4.340 0.001 0.000 0.287 246 L C -0.607 176.217 176.870 -0.077 0.000 1.072 246 L CA 0.018 54.838 54.840 -0.034 0.000 0.819 246 L CB -0.020 42.037 42.059 -0.003 0.000 1.176 246 L HN 0.158 nan 8.230 nan 0.000 0.435 247 N N 2.370 121.003 118.700 -0.111 0.000 2.555 247 N HA 0.457 5.198 4.740 0.001 0.000 0.265 247 N C 0.110 175.569 175.510 -0.084 0.000 1.135 247 N CA 0.232 53.223 53.050 -0.098 0.000 0.925 247 N CB 1.689 40.096 38.487 -0.134 0.000 1.662 247 N HN 0.642 nan 8.380 nan 0.000 0.489 248 G N 1.060 109.829 108.800 -0.052 0.000 2.225 248 G HA2 -0.241 3.719 3.960 0.001 0.000 0.267 248 G HA3 -0.241 3.719 3.960 0.001 0.000 0.267 248 G C -0.153 174.735 174.900 -0.020 0.000 1.024 248 G CA 1.046 46.126 45.100 -0.033 0.000 0.784 248 G HN 0.809 nan 8.290 nan 0.000 0.507 249 E N -0.982 119.209 120.200 -0.014 0.000 2.336 249 E HA 0.734 5.084 4.350 0.001 0.000 0.267 249 E C -0.509 176.104 176.600 0.022 0.000 0.906 249 E CA -0.835 55.565 56.400 0.001 0.000 0.781 249 E CB 2.172 31.864 29.700 -0.013 0.000 1.261 249 E HN 0.400 nan 8.360 nan 0.000 0.436 250 V N 3.889 123.829 119.914 0.044 0.000 2.495 250 V HA 0.515 4.636 4.120 0.001 0.000 0.298 250 V C -0.310 175.822 176.094 0.063 0.000 1.031 250 V CA -0.603 61.744 62.300 0.079 0.000 0.871 250 V CB 1.369 33.289 31.823 0.162 0.000 0.988 250 V HN 0.623 nan 8.190 nan 0.000 0.432 251 I N 4.641 125.249 120.570 0.064 0.000 2.418 251 I HA 0.501 4.671 4.170 0.001 0.000 0.287 251 I C 0.175 176.341 176.117 0.082 0.000 1.008 251 I CA -0.629 60.701 61.300 0.050 0.000 1.104 251 I CB 1.783 39.800 38.000 0.029 0.000 1.264 251 I HN 0.466 nan 8.210 nan 0.000 0.438 252 R N 4.890 125.435 120.500 0.076 0.000 2.389 252 R HA 0.395 4.736 4.340 0.001 0.000 0.295 252 R C -0.851 175.521 176.300 0.120 0.000 1.075 252 R CA -0.522 55.642 56.100 0.108 0.000 1.005 252 R CB 0.852 31.193 30.300 0.069 0.000 0.987 252 R HN 0.344 nan 8.270 nan 0.000 0.452 253 L N 4.568 125.895 121.223 0.173 0.000 2.417 253 L HA 0.283 4.623 4.340 0.001 0.000 0.259 253 L C -0.961 176.082 176.870 0.288 0.000 1.023 253 L CA 0.041 55.014 54.840 0.221 0.000 0.901 253 L CB 0.969 43.186 42.059 0.263 0.000 1.227 253 L HN 0.724 nan 8.230 nan 0.000 0.454 254 D N 1.338 121.844 120.400 0.178 0.000 2.640 254 D HA 0.201 4.841 4.640 0.001 0.000 0.282 254 D C 0.972 177.304 176.300 0.053 0.000 1.558 254 D CA 0.293 54.377 54.000 0.140 0.000 0.820 254 D CB -0.187 40.699 40.800 0.144 0.000 1.243 254 D HN 0.589 nan 8.370 nan 0.000 0.456 255 G N 0.684 109.500 108.800 0.027 0.000 2.187 255 G HA2 -0.017 3.943 3.960 0.001 0.000 0.261 255 G HA3 -0.017 3.943 3.960 0.001 0.000 0.261 255 G C 1.102 176.025 174.900 0.039 0.000 1.000 255 G CA 1.060 46.159 45.100 -0.002 0.000 0.718 255 G HN 1.535 nan 8.290 nan 0.000 0.519 256 A N -2.295 120.557 122.820 0.053 0.000 3.028 256 A HA -0.229 4.091 4.320 0.001 0.000 0.248 256 A C 0.863 178.477 177.584 0.050 0.000 1.316 256 A CA 1.462 53.531 52.037 0.054 0.000 1.003 256 A CB -1.950 17.088 19.000 0.062 0.000 1.148 256 A HN 1.971 nan 8.150 nan 0.000 0.828 257 I N 0.362 120.963 120.570 0.051 0.000 2.696 257 I HA 0.336 4.506 4.170 0.001 0.000 0.284 257 I C 0.317 176.469 176.117 0.059 0.000 1.129 257 I CA -0.220 61.110 61.300 0.051 0.000 1.410 257 I CB 0.337 38.367 38.000 0.050 0.000 1.399 257 I HN 0.335 nan 8.210 nan 0.000 0.579 258 R N 7.751 128.283 120.500 0.054 0.000 2.476 258 R HA 0.395 4.735 4.340 0.001 0.000 0.305 258 R C -1.051 175.285 176.300 0.061 0.000 0.965 258 R CA -0.938 55.198 56.100 0.060 0.000 0.867 258 R CB 1.716 32.045 30.300 0.048 0.000 1.176 258 R HN 0.542 nan 8.270 nan 0.000 0.447 259 M N 2.534 122.179 119.600 0.075 0.000 2.228 259 M HA 0.202 4.682 4.480 0.001 0.000 0.351 259 M C 0.313 176.647 176.300 0.057 0.000 1.233 259 M CA -0.403 54.937 55.300 0.067 0.000 1.129 259 M CB 0.128 32.776 32.600 0.080 0.000 1.604 259 M HN 0.247 nan 8.290 nan 0.000 0.457 260 Q N 2.729 122.556 119.800 0.045 0.000 2.212 260 Q HA 0.535 4.876 4.340 0.001 0.000 0.238 260 Q C -1.999 174.023 176.000 0.037 0.000 0.955 260 Q CA -1.289 54.536 55.803 0.037 0.000 0.906 260 Q CB -0.081 28.674 28.738 0.029 0.000 1.215 260 Q HN 0.406 nan 8.270 nan 0.000 0.478 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.118 63.100 0.030 0.000 0.800 261 P CB 0.000 31.715 31.700 0.024 0.000 0.726