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 3epx_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCTHCEXX DATA SEQUENCE XXGDGYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 K N 1.494 121.884 120.400 -0.016 0.000 2.156 3 K HA 0.615 4.935 4.320 -0.000 0.000 0.254 3 K C -0.761 175.825 176.600 -0.024 0.000 0.950 3 K CA -0.913 55.363 56.287 -0.018 0.000 0.849 3 K CB 1.124 33.613 32.500 -0.017 0.000 1.100 3 K HN 0.489 nan 8.250 nan 0.000 0.434 4 N N 1.221 119.905 118.700 -0.026 0.000 2.483 4 N HA 0.139 4.878 4.740 -0.000 0.000 0.264 4 N C -0.951 174.534 175.510 -0.042 0.000 1.197 4 N CA -0.180 52.849 53.050 -0.036 0.000 0.927 4 N CB 1.084 39.552 38.487 -0.032 0.000 1.065 4 N HN 0.363 nan 8.380 nan 0.000 0.461 5 V N 2.139 122.016 119.914 -0.063 0.000 2.760 5 V HA 0.398 4.517 4.120 -0.000 0.000 0.309 5 V C -0.204 175.832 176.094 -0.098 0.000 1.077 5 V CA -0.847 61.414 62.300 -0.064 0.000 0.910 5 V CB 2.408 34.194 31.823 -0.062 0.000 1.008 5 V HN 0.260 nan 8.190 nan 0.000 0.424 6 V N 4.979 124.855 119.914 -0.063 0.000 2.495 6 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 6 V C -0.486 175.586 176.094 -0.035 0.000 1.031 6 V CA -0.660 61.600 62.300 -0.066 0.000 0.871 6 V CB 1.791 33.605 31.823 -0.015 0.000 0.988 6 V HN 0.670 nan 8.190 nan 0.000 0.432 7 L N 4.381 125.579 121.223 -0.041 0.000 2.265 7 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 7 L C -0.341 176.578 176.870 0.081 0.000 1.058 7 L CA 0.303 55.157 54.840 0.024 0.000 0.809 7 L CB 1.047 43.120 42.059 0.023 0.000 1.179 7 L HN 0.678 nan 8.230 nan 0.000 0.429 8 D N 3.955 124.392 120.400 0.061 0.000 2.472 8 D HA 0.290 4.930 4.640 -0.000 0.000 0.234 8 D C -0.805 175.504 176.300 0.015 0.000 1.088 8 D CA -0.130 53.881 54.000 0.019 0.000 0.882 8 D CB 0.269 41.083 40.800 0.023 0.000 1.037 8 D HN 0.751 nan 8.370 nan 0.000 0.520 9 H N -0.116 118.908 119.070 -0.077 0.000 2.855 9 H HA 0.599 5.155 4.556 -0.000 0.000 0.363 9 H C -0.606 174.613 175.328 -0.182 0.000 1.185 9 H CA -0.849 55.114 56.048 -0.141 0.000 1.174 9 H CB 1.343 30.994 29.762 -0.184 0.000 1.857 9 H HN 0.011 nan 8.280 nan 0.000 0.565 10 D N -0.052 120.261 120.400 -0.145 0.000 2.650 10 D HA 0.169 4.809 4.640 -0.000 0.000 0.265 10 D C 0.977 177.169 176.300 -0.180 0.000 1.339 10 D CA -0.070 53.779 54.000 -0.252 0.000 0.816 10 D CB -0.253 40.325 40.800 -0.371 0.000 1.091 10 D HN 1.194 nan 8.370 nan 0.000 0.483 11 G N 0.735 109.498 108.800 -0.061 0.000 2.160 11 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 11 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 11 G C 0.135 174.897 174.900 -0.231 0.000 1.008 11 G CA 0.165 45.103 45.100 -0.270 0.000 0.724 11 G HN 0.542 nan 8.290 nan 0.000 0.514 12 N N -0.826 117.721 118.700 -0.255 0.000 2.405 12 N HA 0.450 5.189 4.740 -0.000 0.000 0.269 12 N C 2.054 177.585 175.510 0.035 0.000 1.249 12 N CA -0.282 52.743 53.050 -0.042 0.000 0.974 12 N CB 0.541 39.010 38.487 -0.029 0.000 1.204 12 N HN 0.044 nan 8.380 nan 0.000 0.565 13 L N 0.154 121.537 121.223 0.266 0.000 2.046 13 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 13 L C 1.964 178.987 176.870 0.256 0.000 1.077 13 L CA 1.239 56.254 54.840 0.291 0.000 0.747 13 L CB -0.564 41.617 42.059 0.204 0.000 0.896 13 L HN 0.658 nan 8.230 nan 0.000 0.432 14 D N -0.525 120.155 120.400 0.468 0.000 2.219 14 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 14 D C 1.386 177.757 176.300 0.117 0.000 0.970 14 D CA 1.283 55.547 54.000 0.439 0.000 0.851 14 D CB -0.491 40.761 40.800 0.754 0.000 0.943 14 D HN 0.333 nan 8.370 nan 0.000 0.488 15 D N -0.265 120.097 120.400 -0.063 0.000 2.133 15 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 15 D C 1.514 177.557 176.300 -0.428 0.000 0.997 15 D CA 1.141 54.955 54.000 -0.311 0.000 0.840 15 D CB -0.323 40.161 40.800 -0.527 0.000 0.947 15 D HN 0.216 nan 8.370 nan 0.000 0.452 16 F N 0.059 119.914 119.950 -0.158 0.000 2.293 16 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 16 F C 2.285 177.950 175.800 -0.225 0.000 1.089 16 F CA 0.239 58.105 58.000 -0.224 0.000 1.377 16 F CB -0.751 38.127 39.000 -0.203 0.000 1.051 16 F HN -0.129 nan 8.300 nan 0.000 0.511 17 V N 0.157 120.011 119.914 -0.101 0.000 2.343 17 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 17 V C 2.643 178.685 176.094 -0.087 0.000 1.051 17 V CA 1.697 63.857 62.300 -0.232 0.000 1.036 17 V CB -1.415 30.095 31.823 -0.522 0.000 0.654 17 V HN 0.339 nan 8.190 nan 0.000 0.451 18 A N -0.241 122.559 122.820 -0.033 0.000 1.883 18 A HA -0.319 4.000 4.320 -0.000 0.000 0.217 18 A C 2.313 179.872 177.584 -0.042 0.000 1.186 18 A CA 2.561 54.591 52.037 -0.013 0.000 0.624 18 A CB -0.575 18.411 19.000 -0.024 0.000 0.822 18 A HN 0.532 nan 8.150 nan 0.000 0.444 19 M N -0.287 119.268 119.600 -0.074 0.000 2.108 19 M HA -0.143 4.336 4.480 -0.000 0.000 0.261 19 M C 1.919 178.201 176.300 -0.030 0.000 1.066 19 M CA 2.103 57.370 55.300 -0.055 0.000 1.107 19 M CB -0.249 32.326 32.600 -0.042 0.000 1.356 19 M HN 0.213 nan 8.290 nan 0.000 0.406 20 V N 1.020 120.908 119.914 -0.042 0.000 2.343 20 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 20 V C 2.393 178.462 176.094 -0.041 0.000 1.051 20 V CA 1.731 64.000 62.300 -0.052 0.000 1.036 20 V CB -0.729 31.035 31.823 -0.100 0.000 0.654 20 V HN 0.529 nan 8.190 nan 0.000 0.451 21 L N -0.811 120.393 121.223 -0.031 0.000 2.012 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 21 L C 2.410 179.273 176.870 -0.013 0.000 1.073 21 L CA 1.696 56.530 54.840 -0.009 0.000 0.748 21 L CB -0.505 41.576 42.059 0.037 0.000 0.891 21 L HN 0.292 nan 8.230 nan 0.000 0.431 22 L N -0.796 120.416 121.223 -0.018 0.000 1.994 22 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 22 L C 2.843 179.692 176.870 -0.034 0.000 1.071 22 L CA 1.316 56.138 54.840 -0.030 0.000 0.745 22 L CB -0.801 41.228 42.059 -0.051 0.000 0.892 22 L HN 0.245 nan 8.230 nan 0.000 0.431 23 A N 0.088 122.892 122.820 -0.027 0.000 1.933 23 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 23 A C 2.492 180.078 177.584 0.004 0.000 1.175 23 A CA 1.957 53.995 52.037 0.002 0.000 0.628 23 A CB -0.647 18.383 19.000 0.050 0.000 0.814 23 A HN 0.537 nan 8.150 nan 0.000 0.444 24 S N -0.271 115.422 115.700 -0.013 0.000 2.461 24 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 24 S C 0.811 175.395 174.600 -0.026 0.000 1.005 24 S CA 0.474 58.660 58.200 -0.023 0.000 0.942 24 S CB -0.364 62.810 63.200 -0.043 0.000 0.776 24 S HN 0.504 nan 8.310 nan 0.000 0.514 25 N N 2.846 121.531 118.700 -0.024 0.000 3.331 25 N HA 0.121 4.861 4.740 -0.000 0.000 0.303 25 N C 0.798 176.298 175.510 -0.016 0.000 1.326 25 N CA 0.575 53.611 53.050 -0.023 0.000 1.207 25 N CB 0.835 39.309 38.487 -0.022 0.000 1.477 25 N HN 0.674 nan 8.380 nan 0.000 0.541 26 T N -3.004 111.543 114.554 -0.011 0.000 3.007 26 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 26 T C 1.826 176.523 174.700 -0.005 0.000 1.107 26 T CA 1.487 63.585 62.100 -0.004 0.000 1.118 26 T CB -0.033 68.838 68.868 0.005 0.000 0.889 26 T HN 0.407 nan 8.240 nan 0.000 0.506 27 E N 2.120 122.315 120.200 -0.008 0.000 2.150 27 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 27 E C 2.237 178.832 176.600 -0.007 0.000 0.985 27 E CA 1.099 57.496 56.400 -0.006 0.000 0.814 27 E CB -0.496 29.199 29.700 -0.007 0.000 0.752 27 E HN 0.514 nan 8.360 nan 0.000 0.466 28 K N -1.184 119.210 120.400 -0.009 0.000 2.313 28 K HA 0.258 4.578 4.320 -0.000 0.000 0.197 28 K C 0.056 176.648 176.600 -0.014 0.000 1.061 28 K CA 0.317 56.597 56.287 -0.011 0.000 0.980 28 K CB 1.276 33.771 32.500 -0.009 0.000 0.888 28 K HN 0.286 nan 8.250 nan 0.000 0.502 29 V N 2.183 122.087 119.914 -0.016 0.000 2.531 29 V HA 0.344 4.463 4.120 -0.000 0.000 0.301 29 V C -0.558 175.520 176.094 -0.028 0.000 1.034 29 V CA -0.981 61.304 62.300 -0.025 0.000 0.865 29 V CB 2.394 34.199 31.823 -0.030 0.000 0.995 29 V HN 0.065 nan 8.190 nan 0.000 0.424 30 R N 4.234 124.714 120.500 -0.033 0.000 2.239 30 R HA 0.469 4.808 4.340 -0.000 0.000 0.332 30 R C -1.161 175.092 176.300 -0.079 0.000 0.988 30 R CA -0.798 55.282 56.100 -0.033 0.000 0.859 30 R CB 0.990 31.281 30.300 -0.015 0.000 1.148 30 R HN 0.574 nan 8.270 nan 0.000 0.482 31 L N 7.631 128.776 121.223 -0.131 0.000 2.342 31 L HA 0.185 4.524 4.340 -0.000 0.000 0.285 31 L C 0.710 177.359 176.870 -0.368 0.000 1.095 31 L CA 0.332 54.983 54.840 -0.314 0.000 0.843 31 L CB 0.764 42.540 42.059 -0.472 0.000 1.201 31 L HN 0.753 nan 8.230 nan 0.000 0.445 32 I N 1.560 121.975 120.570 -0.258 0.000 3.956 32 I HA 0.636 4.806 4.170 -0.000 0.000 0.333 32 I C 0.688 176.760 176.117 -0.074 0.000 1.302 32 I CA 0.142 61.380 61.300 -0.104 0.000 1.122 32 I CB -0.109 37.866 38.000 -0.041 0.000 1.013 32 I HN 0.580 nan 8.210 nan 0.000 0.405 33 G N 0.723 109.360 108.800 -0.271 0.000 2.338 33 G HA2 0.656 4.616 3.960 -0.000 0.000 0.295 33 G HA3 0.656 4.616 3.960 -0.000 0.000 0.295 33 G C -2.084 172.759 174.900 -0.095 0.000 1.461 33 G CA -0.183 44.895 45.100 -0.038 0.000 0.817 33 G HN 0.460 nan 8.290 nan 0.000 0.556 34 A N -0.664 122.249 122.820 0.155 0.000 2.549 34 A HA 0.886 5.205 4.320 -0.000 0.000 0.297 34 A C -1.818 175.864 177.584 0.163 0.000 1.061 34 A CA -0.604 51.539 52.037 0.177 0.000 0.690 34 A CB 2.121 21.326 19.000 0.343 0.000 1.287 34 A HN 2.002 nan 8.150 nan 0.000 0.402 35 L N 1.007 122.277 121.223 0.080 0.000 2.381 35 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 35 L C -0.875 175.858 176.870 -0.229 0.000 0.997 35 L CA -0.477 54.355 54.840 -0.013 0.000 0.818 35 L CB 1.637 43.673 42.059 -0.039 0.000 1.310 35 L HN 0.985 nan 8.230 nan 0.000 0.416 36 C N 2.601 121.769 119.300 -0.219 0.000 2.455 36 C HA 0.874 5.334 4.460 -0.000 0.000 0.320 36 C C -0.193 174.659 174.990 -0.230 0.000 1.226 36 C CA -0.056 58.707 59.018 -0.425 0.000 1.569 36 C CB 1.150 28.757 27.740 -0.221 0.000 2.200 36 C HN 0.958 nan 8.230 nan 0.000 0.491 37 T N 3.343 117.737 114.554 -0.266 0.000 2.856 37 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 37 T C -0.212 174.391 174.700 -0.161 0.000 1.008 37 T CA -0.077 61.910 62.100 -0.188 0.000 0.997 37 T CB 1.395 70.114 68.868 -0.248 0.000 0.992 37 T HN 0.714 nan 8.240 nan 0.000 0.454 38 D N 1.826 122.216 120.400 -0.017 0.000 2.977 38 D HA 0.365 5.004 4.640 -0.000 0.000 0.241 38 D C 0.893 177.285 176.300 0.153 0.000 1.206 38 D CA -0.157 53.913 54.000 0.118 0.000 0.902 38 D CB -0.318 40.626 40.800 0.240 0.000 1.131 38 D HN 0.589 nan 8.370 nan 0.000 0.447 39 A N 0.087 122.789 122.820 -0.196 0.000 2.686 39 A HA 0.100 4.420 4.320 -0.000 0.000 0.221 39 A C 1.459 178.903 177.584 -0.234 0.000 2.249 39 A CA -0.116 51.676 52.037 -0.409 0.000 1.005 39 A CB -0.210 17.984 19.000 -1.343 0.000 1.391 39 A HN 0.182 nan 8.150 nan 0.000 0.536 40 D N -0.124 119.816 120.400 -0.767 0.000 2.400 40 D HA 0.208 4.847 4.640 -0.000 0.000 0.243 40 D C -0.029 176.093 176.300 -0.295 0.000 1.184 40 D CA 0.467 53.923 54.000 -0.906 0.000 0.853 40 D CB -0.621 39.398 40.800 -1.302 0.000 0.944 40 D HN 0.586 nan 8.370 nan 0.000 0.501 41 C N -2.180 117.056 119.300 -0.106 0.000 3.314 41 C HA 0.623 5.083 4.460 -0.000 0.000 0.344 41 C C -0.733 174.379 174.990 0.203 0.000 1.461 41 C CA -1.417 57.642 59.018 0.069 0.000 1.249 41 C CB 0.402 28.187 27.740 0.075 0.000 1.632 41 C HN 0.064 nan 8.230 nan 0.000 0.452 42 F N 1.746 121.745 119.950 0.082 0.000 2.404 42 F HA 0.514 5.040 4.527 -0.001 0.000 0.358 42 F C 1.033 176.896 175.800 0.105 0.000 1.120 42 F CA -0.741 57.315 58.000 0.093 0.000 1.144 42 F CB 1.109 40.165 39.000 0.094 0.000 1.133 42 F HN 0.681 nan 8.300 nan 0.000 0.495 43 V N 5.384 125.278 119.914 -0.034 0.000 2.380 43 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 43 V C 2.115 178.029 176.094 -0.300 0.000 1.063 43 V CA 2.659 64.877 62.300 -0.137 0.000 1.055 43 V CB -0.332 31.465 31.823 -0.044 0.000 0.657 43 V HN 0.869 nan 8.190 nan 0.000 0.455 44 E N 0.629 120.315 120.200 -0.857 0.000 2.077 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 44 E C 1.960 178.435 176.600 -0.208 0.000 0.989 44 E CA 1.855 57.922 56.400 -0.555 0.000 0.800 44 E CB -0.347 28.879 29.700 -0.791 0.000 0.746 44 E HN 0.708 nan 8.360 nan 0.000 0.452 45 N N -0.202 118.314 118.700 -0.306 0.000 2.084 45 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 45 N C 1.847 177.410 175.510 0.088 0.000 1.030 45 N CA 1.402 54.446 53.050 -0.010 0.000 0.849 45 N CB -0.927 37.616 38.487 0.093 0.000 1.012 45 N HN 0.324 nan 8.380 nan 0.000 0.423 46 G N 0.420 109.309 108.800 0.148 0.000 2.422 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 46 G C 1.400 176.511 174.900 0.351 0.000 1.146 46 G CA 0.324 45.640 45.100 0.359 0.000 0.769 46 G HN 0.276 nan 8.290 nan 0.000 0.547 47 F N 2.050 122.050 119.950 0.083 0.000 2.069 47 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 47 F C 2.387 178.223 175.800 0.059 0.000 1.113 47 F CA 2.108 60.167 58.000 0.098 0.000 1.214 47 F CB -0.612 38.436 39.000 0.080 0.000 0.978 47 F HN 0.193 nan 8.300 nan 0.000 0.474 48 N N -0.307 118.406 118.700 0.021 0.000 2.120 48 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 48 N C 1.828 177.051 175.510 -0.479 0.000 1.024 48 N CA 1.605 54.567 53.050 -0.146 0.000 0.852 48 N CB -0.253 38.304 38.487 0.118 0.000 1.003 48 N HN 0.172 nan 8.380 nan 0.000 0.424 49 V N 0.782 120.492 119.914 -0.340 0.000 2.343 49 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 49 V C 2.137 177.882 176.094 -0.582 0.000 1.051 49 V CA 1.799 63.766 62.300 -0.554 0.000 1.036 49 V CB -0.910 30.399 31.823 -0.857 0.000 0.654 49 V HN 0.415 nan 8.190 nan 0.000 0.451 50 T N 0.546 114.919 114.554 -0.303 0.000 2.652 50 T HA -0.175 4.174 4.350 -0.000 0.000 0.267 50 T C 1.936 176.300 174.700 -0.560 0.000 1.039 50 T CA 1.770 63.761 62.100 -0.182 0.000 1.153 50 T CB -0.800 68.140 68.868 0.121 0.000 0.863 50 T HN 0.621 nan 8.240 nan 0.000 0.428 51 G N 1.453 109.566 108.800 -1.146 0.000 2.418 51 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 51 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 51 G C 1.621 175.725 174.900 -1.327 0.000 1.158 51 G CA 0.723 44.650 45.100 -1.956 0.000 0.771 51 G HN 0.438 nan 8.290 nan 0.000 0.545 52 K N -0.196 119.518 120.400 -1.143 0.000 2.097 52 K HA 0.086 4.406 4.320 -0.000 0.000 0.205 52 K C 2.436 178.793 176.600 -0.404 0.000 1.050 52 K CA 0.743 56.649 56.287 -0.635 0.000 0.938 52 K CB -0.186 32.024 32.500 -0.484 0.000 0.718 52 K HN 0.332 nan 8.250 nan 0.000 0.442 53 I N 1.038 121.365 120.570 -0.404 0.000 2.202 53 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 53 I C 2.661 178.666 176.117 -0.185 0.000 1.091 53 I CA 1.091 62.236 61.300 -0.259 0.000 1.368 53 I CB -0.188 37.674 38.000 -0.231 0.000 1.058 53 I HN 0.235 nan 8.210 nan 0.000 0.410 54 M N 0.228 119.688 119.600 -0.233 0.000 2.108 54 M HA -0.281 4.199 4.480 -0.000 0.000 0.261 54 M C 2.478 178.693 176.300 -0.142 0.000 1.066 54 M CA 2.073 57.255 55.300 -0.197 0.000 1.107 54 M CB -0.222 32.100 32.600 -0.463 0.000 1.356 54 M HN 0.367 nan 8.290 nan 0.000 0.406 55 C N 0.154 119.349 119.300 -0.175 0.000 2.466 55 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 55 C C 2.618 177.608 174.990 -0.001 0.000 1.288 55 C CA 0.790 59.777 59.018 -0.052 0.000 1.722 55 C CB -1.188 26.538 27.740 -0.022 0.000 2.017 55 C HN 0.728 nan 8.230 nan 0.000 0.488 56 L N 0.449 121.638 121.223 -0.056 0.000 2.013 56 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 56 L C 2.454 179.317 176.870 -0.011 0.000 1.073 56 L CA 1.973 56.790 54.840 -0.039 0.000 0.753 56 L CB -0.301 41.714 42.059 -0.074 0.000 0.890 56 L HN 0.337 nan 8.230 nan 0.000 0.432 57 M N -1.665 117.932 119.600 -0.006 0.000 2.254 57 M HA -0.188 4.292 4.480 -0.000 0.000 0.265 57 M C 2.182 178.510 176.300 0.046 0.000 1.066 57 M CA 1.455 56.765 55.300 0.017 0.000 1.123 57 M CB -0.568 32.049 32.600 0.028 0.000 1.388 57 M HN 0.404 nan 8.290 nan 0.000 0.425 58 H N 1.034 120.090 119.070 -0.023 0.000 2.326 58 H HA -0.071 4.485 4.556 -0.001 0.000 0.301 58 H C 1.735 177.059 175.328 -0.007 0.000 1.081 58 H CA 1.887 57.928 56.048 -0.012 0.000 1.334 58 H CB 0.060 29.805 29.762 -0.028 0.000 1.385 58 H HN 0.239 nan 8.280 nan 0.000 0.504 59 N N 0.007 118.697 118.700 -0.017 0.000 2.396 59 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 59 N C 0.843 176.309 175.510 -0.074 0.000 1.028 59 N CA 0.901 53.912 53.050 -0.064 0.000 0.893 59 N CB 0.011 38.506 38.487 0.012 0.000 0.967 59 N HN 0.531 nan 8.380 nan 0.000 0.440 60 N N -0.148 118.522 118.700 -0.050 0.000 2.273 60 N HA 0.136 4.875 4.740 -0.000 0.000 0.192 60 N C 0.953 176.448 175.510 -0.025 0.000 1.132 60 N CA 0.290 53.322 53.050 -0.029 0.000 0.887 60 N CB 0.759 39.241 38.487 -0.007 0.000 1.048 60 N HN 0.355 nan 8.380 nan 0.000 0.490 61 M N -2.202 117.376 119.600 -0.036 0.000 2.414 61 M HA 0.363 4.842 4.480 -0.000 0.000 0.393 61 M C -0.927 175.346 176.300 -0.044 0.000 1.055 61 M CA -0.097 55.188 55.300 -0.026 0.000 0.937 61 M CB -0.088 32.510 32.600 -0.003 0.000 1.631 61 M HN -0.209 nan 8.290 nan 0.000 0.567 62 N N 1.232 119.865 118.700 -0.111 0.000 2.714 62 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 62 N C -0.426 175.066 175.510 -0.030 0.000 1.117 62 N CA 0.391 53.347 53.050 -0.158 0.000 0.719 62 N CB -1.269 37.160 38.487 -0.097 0.000 1.081 62 N HN 0.510 nan 8.380 nan 0.000 0.557 63 L N 1.176 122.424 121.223 0.041 0.000 2.534 63 L HA 0.218 4.557 4.340 -0.000 0.000 0.271 63 L C -1.947 175.095 176.870 0.287 0.000 1.178 63 L CA -0.933 53.995 54.840 0.147 0.000 0.907 63 L CB 0.267 42.421 42.059 0.157 0.000 1.164 63 L HN -0.088 nan 8.230 nan 0.000 0.482 64 P HA 0.055 nan 4.420 nan 0.000 0.265 64 P C -0.556 176.875 177.300 0.218 0.000 1.193 64 P CA -0.022 63.228 63.100 0.249 0.000 0.765 64 P CB 0.382 32.190 31.700 0.181 0.000 0.823 65 L N 3.999 125.236 121.223 0.024 0.000 2.483 65 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 65 L C 0.512 177.388 176.870 0.010 0.000 1.220 65 L CA 0.295 55.034 54.840 -0.168 0.000 0.833 65 L CB -0.412 41.475 42.059 -0.286 0.000 1.102 65 L HN 0.412 nan 8.230 nan 0.000 0.490 66 F N 0.531 120.498 119.950 0.029 0.000 2.645 66 F HA 0.712 5.238 4.527 -0.000 0.000 0.310 66 F C -2.795 173.053 175.800 0.079 0.000 1.102 66 F CA -3.000 55.025 58.000 0.042 0.000 0.952 66 F CB 0.320 39.336 39.000 0.027 0.000 1.326 66 F HN 0.136 nan 8.300 nan 0.000 0.456 67 P HA 0.373 nan 4.420 nan 0.000 0.271 67 P C -0.837 176.646 177.300 0.306 0.000 1.216 67 P CA 0.175 63.408 63.100 0.222 0.000 0.776 67 P CB 1.448 33.060 31.700 -0.147 0.000 0.881 68 I N 1.834 122.628 120.570 0.373 0.000 2.418 68 I HA 0.486 4.655 4.170 -0.000 0.000 0.287 68 I C 0.625 177.064 176.117 0.537 0.000 1.008 68 I CA -0.431 61.110 61.300 0.402 0.000 1.104 68 I CB 2.143 40.332 38.000 0.316 0.000 1.264 68 I HN 0.344 nan 8.210 nan 0.000 0.438 69 G N 4.837 113.849 108.800 0.354 0.000 2.448 69 G HA2 0.570 4.530 3.960 -0.000 0.000 0.324 69 G HA3 0.570 4.530 3.960 -0.000 0.000 0.324 69 G C -1.019 173.981 174.900 0.167 0.000 1.203 69 G CA -0.673 44.602 45.100 0.292 0.000 0.954 69 G HN 0.449 nan 8.290 nan 0.000 0.480 70 K N 0.959 121.378 120.400 0.032 0.000 2.201 70 K HA 0.398 4.718 4.320 -0.000 0.000 0.278 70 K C 0.227 176.778 176.600 -0.082 0.000 1.027 70 K CA -0.260 55.987 56.287 -0.065 0.000 0.909 70 K CB 1.631 33.998 32.500 -0.222 0.000 1.062 70 K HN 0.430 nan 8.250 nan 0.000 0.465 71 S N 1.693 117.341 115.700 -0.087 0.000 2.565 71 S HA 0.232 4.702 4.470 -0.000 0.000 0.274 71 S C 0.851 175.406 174.600 -0.075 0.000 1.309 71 S CA -0.503 57.630 58.200 -0.112 0.000 1.043 71 S CB 1.035 64.171 63.200 -0.107 0.000 0.939 71 S HN 0.689 nan 8.310 nan 0.000 0.504 72 A N 3.976 126.732 122.820 -0.107 0.000 2.238 72 A HA 0.535 4.854 4.320 -0.000 0.000 0.208 72 A C 1.091 178.678 177.584 0.006 0.000 1.177 72 A CA 0.369 52.376 52.037 -0.051 0.000 0.804 72 A CB -0.880 18.073 19.000 -0.078 0.000 0.823 72 A HN 1.198 nan 8.150 nan 0.000 0.482 73 A N 0.908 123.746 122.820 0.028 0.000 2.540 73 A HA 0.446 4.766 4.320 -0.000 0.000 0.239 73 A C 0.839 178.570 177.584 0.246 0.000 1.061 73 A CA 0.835 52.959 52.037 0.145 0.000 0.758 73 A CB -0.330 18.812 19.000 0.235 0.000 0.991 73 A HN 0.789 nan 8.150 nan 0.000 0.502 74 T N -0.242 114.393 114.554 0.135 0.000 2.918 74 T HA 0.724 5.073 4.350 -0.000 0.000 0.286 74 T C 0.075 174.542 174.700 -0.389 0.000 1.026 74 T CA -0.157 61.957 62.100 0.025 0.000 1.031 74 T CB 1.566 70.421 68.868 -0.022 0.000 1.046 74 T HN 1.553 nan 8.240 nan 0.000 0.479 75 A N 1.778 124.199 122.820 -0.666 0.000 2.462 75 A HA 0.494 4.814 4.320 -0.000 0.000 0.243 75 A C 1.304 178.401 177.584 -0.810 0.000 1.076 75 A CA -0.622 50.543 52.037 -1.454 0.000 0.773 75 A CB -0.024 18.405 19.000 -0.952 0.000 1.010 75 A HN 0.846 nan 8.150 nan 0.000 0.493 76 V N 2.196 121.622 119.914 -0.815 0.000 2.331 76 V HA -0.021 4.099 4.120 -0.000 0.000 0.242 76 V C 0.552 176.361 176.094 -0.474 0.000 1.034 76 V CA 1.349 63.358 62.300 -0.485 0.000 1.027 76 V CB -0.468 31.126 31.823 -0.382 0.000 0.667 76 V HN 0.829 nan 8.190 nan 0.000 0.457 77 N N 0.672 119.014 118.700 -0.598 0.000 2.573 77 N HA 0.365 5.105 4.740 -0.000 0.000 0.262 77 N C -2.973 172.414 175.510 -0.205 0.000 1.029 77 N CA -1.137 51.655 53.050 -0.431 0.000 0.882 77 N CB 1.897 39.888 38.487 -0.827 0.000 1.204 77 N HN 0.207 nan 8.380 nan 0.000 0.519 78 P HA 0.191 nan 4.420 nan 0.000 0.272 78 P C -0.087 177.437 177.300 0.375 0.000 1.223 78 P CA -0.075 63.160 63.100 0.225 0.000 0.784 78 P CB 0.514 32.314 31.700 0.167 0.000 0.923 79 F N 1.636 121.810 119.950 0.373 0.000 2.490 79 F HA 0.212 4.739 4.527 -0.000 0.000 0.336 79 F C -1.325 174.349 175.800 -0.210 0.000 1.178 79 F CA -1.262 56.667 58.000 -0.119 0.000 1.301 79 F CB -0.762 38.188 39.000 -0.083 0.000 1.175 79 F HN 0.225 nan 8.300 nan 0.000 0.593 80 P HA 0.008 nan 4.420 nan 0.000 0.268 80 P C 0.388 177.595 177.300 -0.156 0.000 1.204 80 P CA -0.127 62.748 63.100 -0.376 0.000 0.768 80 P CB 0.662 31.785 31.700 -0.961 0.000 0.842 81 K N 2.133 122.497 120.400 -0.061 0.000 2.097 81 K HA -0.200 4.119 4.320 -0.000 0.000 0.206 81 K C 1.353 177.989 176.600 0.060 0.000 1.049 81 K CA 1.612 57.913 56.287 0.025 0.000 0.933 81 K CB -1.492 31.022 32.500 0.022 0.000 0.717 81 K HN 0.387 nan 8.250 nan 0.000 0.442 82 E N 0.166 120.385 120.200 0.031 0.000 2.058 82 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 82 E C 1.909 178.684 176.600 0.293 0.000 0.997 82 E CA 1.922 58.403 56.400 0.135 0.000 0.801 82 E CB -0.459 29.320 29.700 0.131 0.000 0.746 82 E HN 0.662 nan 8.360 nan 0.000 0.450 83 W N 0.828 122.165 121.300 0.062 0.000 2.402 83 W HA -0.004 4.655 4.660 -0.001 0.000 0.286 83 W C 1.845 178.373 176.519 0.015 0.000 1.221 83 W CA 0.618 57.990 57.345 0.044 0.000 1.257 83 W CB -0.687 28.758 29.460 -0.024 0.000 1.120 83 W HN 0.079 nan 8.180 nan 0.000 0.551 84 R N -0.847 119.795 120.500 0.236 0.000 2.280 84 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 84 R C 1.684 178.089 176.300 0.174 0.000 1.043 84 R CA 0.982 57.173 56.100 0.152 0.000 1.006 84 R CB -0.695 29.696 30.300 0.152 0.000 0.885 84 R HN 0.074 nan 8.270 nan 0.000 0.467 85 C N 0.517 119.924 119.300 0.179 0.000 2.626 85 C HA 0.168 4.628 4.460 -0.000 0.000 0.266 85 C C 2.203 177.289 174.990 0.159 0.000 1.317 85 C CA -0.075 59.042 59.018 0.165 0.000 1.716 85 C CB -0.845 26.978 27.740 0.138 0.000 1.819 85 C HN 0.457 nan 8.230 nan 0.000 0.578 86 L N 0.921 122.246 121.223 0.169 0.000 2.141 86 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 86 L C 2.815 179.778 176.870 0.156 0.000 1.094 86 L CA 1.534 56.467 54.840 0.155 0.000 0.763 86 L CB -0.633 41.526 42.059 0.167 0.000 0.908 86 L HN 0.338 nan 8.230 nan 0.000 0.437 87 A N 0.191 123.131 122.820 0.199 0.000 1.969 87 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 87 A C 2.281 179.931 177.584 0.110 0.000 1.169 87 A CA 1.704 53.869 52.037 0.212 0.000 0.635 87 A CB -0.316 18.869 19.000 0.308 0.000 0.810 87 A HN 0.230 nan 8.150 nan 0.000 0.445 88 K N 1.073 121.552 120.400 0.131 0.000 2.032 88 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 88 K C 1.654 178.288 176.600 0.057 0.000 1.048 88 K CA 2.070 58.422 56.287 0.108 0.000 0.927 88 K CB -0.389 32.194 32.500 0.138 0.000 0.712 88 K HN 0.502 nan 8.250 nan 0.000 0.441 89 N N 0.022 118.755 118.700 0.054 0.000 2.069 89 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 89 N C 1.597 177.096 175.510 -0.018 0.000 1.031 89 N CA 1.607 54.671 53.050 0.023 0.000 0.852 89 N CB -0.262 38.243 38.487 0.030 0.000 1.018 89 N HN 0.218 nan 8.380 nan 0.000 0.423 90 M N 1.027 120.602 119.600 -0.041 0.000 2.159 90 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 90 M C 1.541 177.751 176.300 -0.150 0.000 1.063 90 M CA 1.080 56.302 55.300 -0.130 0.000 1.110 90 M CB -1.247 31.214 32.600 -0.231 0.000 1.374 90 M HN 0.037 nan 8.290 nan 0.000 0.411 91 D N 0.515 120.850 120.400 -0.109 0.000 2.221 91 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 91 D C 0.847 177.112 176.300 -0.057 0.000 0.982 91 D CA 1.052 54.997 54.000 -0.092 0.000 0.857 91 D CB 0.067 40.851 40.800 -0.026 0.000 0.934 91 D HN 0.251 nan 8.370 nan 0.000 0.475 92 D N -0.864 119.512 120.400 -0.040 0.000 2.369 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 92 D C 0.319 176.596 176.300 -0.038 0.000 1.077 92 D CA -0.149 53.837 54.000 -0.024 0.000 0.842 92 D CB 0.082 40.881 40.800 -0.002 0.000 0.947 92 D HN 0.205 nan 8.370 nan 0.000 0.509 93 M N 1.085 120.648 119.600 -0.062 0.000 2.239 93 M HA 0.078 4.558 4.480 -0.000 0.000 0.348 93 M C -1.337 174.926 176.300 -0.063 0.000 1.239 93 M CA -1.665 53.594 55.300 -0.067 0.000 1.114 93 M CB 0.621 33.165 32.600 -0.094 0.000 1.641 93 M HN -0.257 nan 8.290 nan 0.000 0.453 94 P HA -0.166 nan 4.420 nan 0.000 0.216 94 P C 1.519 178.786 177.300 -0.054 0.000 1.153 94 P CA 1.127 64.200 63.100 -0.044 0.000 0.858 94 P CB 0.012 31.690 31.700 -0.037 0.000 0.789 95 I N -1.296 119.235 120.570 -0.066 0.000 2.423 95 I HA -0.179 3.990 4.170 -0.000 0.000 0.254 95 I C 1.697 177.761 176.117 -0.090 0.000 1.151 95 I CA 1.559 62.815 61.300 -0.074 0.000 1.421 95 I CB -0.507 37.443 38.000 -0.083 0.000 1.079 95 I HN -0.138 nan 8.210 nan 0.000 0.431 96 L N 0.007 121.166 121.223 -0.107 0.000 2.607 96 L HA 0.164 4.503 4.340 -0.000 0.000 0.228 96 L C 0.652 177.464 176.870 -0.097 0.000 1.123 96 L CA 0.135 54.896 54.840 -0.132 0.000 0.890 96 L CB -0.400 41.545 42.059 -0.190 0.000 1.103 96 L HN 0.206 nan 8.230 nan 0.000 0.468 97 N N 0.515 119.177 118.700 -0.064 0.000 2.416 97 N HA 0.304 5.043 4.740 -0.000 0.000 0.267 97 N C -0.044 175.452 175.510 -0.023 0.000 1.294 97 N CA -0.047 52.982 53.050 -0.036 0.000 0.891 97 N CB 1.297 39.767 38.487 -0.027 0.000 1.238 97 N HN 0.195 nan 8.380 nan 0.000 0.508 98 I N 1.714 122.267 120.570 -0.028 0.000 2.471 98 I HA 0.092 4.261 4.170 -0.000 0.000 0.286 98 I C -1.109 175.003 176.117 -0.008 0.000 1.079 98 I CA -1.581 59.707 61.300 -0.020 0.000 1.398 98 I CB 1.063 39.048 38.000 -0.025 0.000 1.403 98 I HN -0.189 nan 8.210 nan 0.000 0.530 99 P HA -0.273 nan 4.420 nan 0.000 0.217 99 P C 1.263 178.569 177.300 0.010 0.000 1.162 99 P CA 1.594 64.696 63.100 0.003 0.000 0.901 99 P CB 0.025 31.725 31.700 -0.000 0.000 0.793 100 E N -1.081 119.123 120.200 0.007 0.000 2.160 100 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 100 E C 1.536 178.152 176.600 0.027 0.000 0.991 100 E CA 1.270 57.679 56.400 0.014 0.000 0.810 100 E CB -0.848 28.857 29.700 0.009 0.000 0.742 100 E HN 0.251 nan 8.360 nan 0.000 0.466 101 N N 0.842 119.554 118.700 0.020 0.000 2.251 101 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 101 N C 2.037 177.581 175.510 0.057 0.000 1.019 101 N CA 1.138 54.203 53.050 0.025 0.000 0.862 101 N CB -0.264 38.217 38.487 -0.011 0.000 0.992 101 N HN 0.074 nan 8.380 nan 0.000 0.429 102 V N 1.994 121.940 119.914 0.053 0.000 2.407 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 102 V C 2.058 178.209 176.094 0.094 0.000 1.055 102 V CA 1.536 63.895 62.300 0.099 0.000 1.049 102 V CB -0.448 31.412 31.823 0.063 0.000 0.662 102 V HN 0.291 nan 8.190 nan 0.000 0.455 103 E N -0.324 119.906 120.200 0.050 0.000 2.077 103 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 103 E C 2.091 178.706 176.600 0.026 0.000 0.989 103 E CA 1.276 57.691 56.400 0.025 0.000 0.800 103 E CB -0.202 29.507 29.700 0.014 0.000 0.746 103 E HN 0.418 nan 8.360 nan 0.000 0.452 104 L N 0.698 121.953 121.223 0.053 0.000 2.046 104 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 104 L C 1.958 178.880 176.870 0.087 0.000 1.077 104 L CA 1.729 56.601 54.840 0.054 0.000 0.747 104 L CB -0.616 41.484 42.059 0.067 0.000 0.896 104 L HN 0.351 nan 8.230 nan 0.000 0.432 105 W N 0.418 121.664 121.300 -0.091 0.000 2.355 105 W HA -0.254 4.405 4.660 -0.001 0.000 0.309 105 W C 1.853 178.318 176.519 -0.090 0.000 1.206 105 W CA 1.405 58.679 57.345 -0.118 0.000 1.284 105 W CB -0.037 29.343 29.460 -0.134 0.000 1.145 105 W HN 0.249 nan 8.180 nan 0.000 0.502 106 D N 0.405 120.690 120.400 -0.191 0.000 2.149 106 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 106 D C 2.008 178.150 176.300 -0.262 0.000 0.990 106 D CA 1.619 55.443 54.000 -0.294 0.000 0.839 106 D CB -0.492 40.229 40.800 -0.131 0.000 0.948 106 D HN 0.249 nan 8.370 nan 0.000 0.460 107 K N 0.822 121.123 120.400 -0.165 0.000 2.097 107 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 107 K C 1.981 178.483 176.600 -0.164 0.000 1.050 107 K CA 0.952 57.161 56.287 -0.129 0.000 0.938 107 K CB 0.010 32.468 32.500 -0.071 0.000 0.718 107 K HN 0.315 nan 8.250 nan 0.000 0.442 108 I N -3.067 117.377 120.570 -0.210 0.000 3.968 108 I HA 0.110 4.280 4.170 -0.000 0.000 0.328 108 I C 1.833 177.745 176.117 -0.343 0.000 1.290 108 I CA -0.102 61.081 61.300 -0.194 0.000 1.163 108 I CB 0.127 38.080 38.000 -0.079 0.000 1.024 108 I HN -0.064 nan 8.210 nan 0.000 0.413 109 K N 2.343 122.355 120.400 -0.647 0.000 2.057 109 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 109 K C 2.237 178.643 176.600 -0.324 0.000 1.049 109 K CA 1.800 57.572 56.287 -0.859 0.000 0.931 109 K CB -0.126 31.741 32.500 -1.055 0.000 0.714 109 K HN 0.473 nan 8.250 nan 0.000 0.440 110 A N 1.120 123.787 122.820 -0.255 0.000 1.902 110 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 110 A C 2.017 179.495 177.584 -0.176 0.000 1.181 110 A CA 1.891 53.826 52.037 -0.171 0.000 0.623 110 A CB -0.615 18.297 19.000 -0.146 0.000 0.818 110 A HN 0.596 nan 8.150 nan 0.000 0.443 111 E N -0.080 120.008 120.200 -0.186 0.000 2.085 111 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 111 E C 1.740 178.092 176.600 -0.415 0.000 0.994 111 E CA 1.638 57.890 56.400 -0.245 0.000 0.801 111 E CB -0.181 29.433 29.700 -0.144 0.000 0.743 111 E HN 0.776 nan 8.360 nan 0.000 0.453 112 N N -0.033 118.583 118.700 -0.141 0.000 2.250 112 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 112 N C 1.645 177.246 175.510 0.152 0.000 1.017 112 N CA 0.940 54.074 53.050 0.139 0.000 0.866 112 N CB -0.036 38.728 38.487 0.461 0.000 0.985 112 N HN 0.100 nan 8.380 nan 0.000 0.429 113 E N 1.493 121.733 120.200 0.067 0.000 2.130 113 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 113 E C 1.826 178.322 176.600 -0.175 0.000 0.998 113 E CA 1.165 57.483 56.400 -0.137 0.000 0.806 113 E CB -0.100 29.526 29.700 -0.123 0.000 0.738 113 E HN 0.035 nan 8.360 nan 0.000 0.459 114 K N -0.942 119.315 120.400 -0.239 0.000 2.211 114 K HA -0.065 4.254 4.320 -0.000 0.000 0.203 114 K C 0.015 176.521 176.600 -0.158 0.000 1.050 114 K CA 0.689 56.837 56.287 -0.231 0.000 0.945 114 K CB -0.694 31.631 32.500 -0.291 0.000 0.732 114 K HN 0.329 nan 8.250 nan 0.000 0.451 115 Y N 2.250 122.551 120.300 0.002 0.000 2.497 115 Y HA 0.153 4.702 4.550 -0.001 0.000 0.334 115 Y C 0.701 176.579 175.900 -0.036 0.000 1.199 115 Y CA -0.915 57.188 58.100 0.006 0.000 1.425 115 Y CB 0.193 38.680 38.460 0.046 0.000 1.291 115 Y HN 0.338 nan 8.280 nan 0.000 0.562 116 E N 1.022 121.304 120.200 0.137 0.000 2.115 116 E HA 0.376 4.726 4.350 -0.000 0.000 0.282 116 E C 0.932 177.508 176.600 -0.040 0.000 0.987 116 E CA -0.303 56.101 56.400 0.006 0.000 0.797 116 E CB 1.152 30.832 29.700 -0.032 0.000 1.086 116 E HN 0.825 nan 8.360 nan 0.000 0.397 117 G N 3.755 112.511 108.800 -0.073 0.000 2.469 117 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.219 117 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.219 117 G C 1.281 176.069 174.900 -0.186 0.000 1.150 117 G CA 0.797 45.844 45.100 -0.088 0.000 0.763 117 G HN 0.621 nan 8.290 nan 0.000 0.561 118 Q N -0.773 118.794 119.800 -0.389 0.000 2.046 118 Q HA -0.107 4.232 4.340 -0.000 0.000 0.200 118 Q C 2.608 178.304 176.000 -0.508 0.000 0.975 118 Q CA 1.383 56.796 55.803 -0.650 0.000 0.836 118 Q CB -0.193 27.681 28.738 -1.441 0.000 0.896 118 Q HN 0.475 nan 8.270 nan 0.000 0.428 119 Q N 1.060 120.605 119.800 -0.424 0.000 2.124 119 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 119 Q C 1.867 177.906 176.000 0.065 0.000 0.977 119 Q CA 1.120 56.956 55.803 0.055 0.000 0.850 119 Q CB -0.305 28.510 28.738 0.129 0.000 0.901 119 Q HN 0.333 nan 8.270 nan 0.000 0.429 120 L N -0.332 120.876 121.223 -0.025 0.000 2.042 120 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 120 L C 2.056 178.916 176.870 -0.017 0.000 1.076 120 L CA 1.724 56.525 54.840 -0.065 0.000 0.749 120 L CB -0.843 41.126 42.059 -0.150 0.000 0.893 120 L HN 0.455 nan 8.230 nan 0.000 0.432 121 L N -0.083 121.146 121.223 0.010 0.000 2.017 121 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 121 L C 2.527 179.511 176.870 0.190 0.000 1.073 121 L CA 2.132 57.024 54.840 0.087 0.000 0.745 121 L CB -1.171 40.939 42.059 0.084 0.000 0.894 121 L HN 0.295 nan 8.230 nan 0.000 0.432 122 A N -0.592 122.338 122.820 0.183 0.000 1.883 122 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 122 A C 2.001 179.644 177.584 0.099 0.000 1.186 122 A CA 2.087 54.236 52.037 0.186 0.000 0.624 122 A CB -0.947 18.173 19.000 0.200 0.000 0.822 122 A HN 0.568 nan 8.150 nan 0.000 0.444 123 D N 0.008 120.440 120.400 0.052 0.000 2.117 123 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 123 D C 1.991 178.298 176.300 0.011 0.000 0.982 123 D CA 0.980 54.985 54.000 0.009 0.000 0.828 123 D CB -0.453 40.356 40.800 0.015 0.000 0.967 123 D HN 0.446 nan 8.370 nan 0.000 0.464 124 L N 0.420 121.652 121.223 0.016 0.000 2.042 124 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 124 L C 2.529 179.406 176.870 0.013 0.000 1.076 124 L CA 0.734 55.578 54.840 0.006 0.000 0.749 124 L CB -0.382 41.676 42.059 -0.002 0.000 0.893 124 L HN -0.042 nan 8.230 nan 0.000 0.432 125 V N -0.520 119.423 119.914 0.049 0.000 2.323 125 V HA -0.269 3.851 4.120 -0.000 0.000 0.244 125 V C 2.333 178.406 176.094 -0.034 0.000 1.041 125 V CA 1.876 64.176 62.300 0.001 0.000 1.025 125 V CB -0.294 31.537 31.823 0.012 0.000 0.656 125 V HN 0.386 nan 8.190 nan 0.000 0.451 126 M N 0.052 119.649 119.600 -0.004 0.000 2.349 126 M HA -0.019 4.461 4.480 -0.000 0.000 0.266 126 M C 1.470 177.749 176.300 -0.035 0.000 1.076 126 M CA 1.054 56.330 55.300 -0.039 0.000 1.126 126 M CB -0.253 32.300 32.600 -0.077 0.000 1.392 126 M HN 0.315 nan 8.290 nan 0.000 0.440 127 N N -0.190 118.497 118.700 -0.023 0.000 2.353 127 N HA 0.050 4.789 4.740 -0.000 0.000 0.185 127 N C 0.339 175.843 175.510 -0.010 0.000 1.098 127 N CA 0.153 53.195 53.050 -0.013 0.000 0.872 127 N CB 0.256 38.741 38.487 -0.004 0.000 0.970 127 N HN 0.077 nan 8.380 nan 0.000 0.467 128 S N 0.442 116.132 115.700 -0.017 0.000 2.564 128 S HA 0.287 4.757 4.470 -0.000 0.000 0.278 128 S C 1.467 176.057 174.600 -0.017 0.000 1.333 128 S CA 0.278 58.468 58.200 -0.016 0.000 1.048 128 S CB 1.080 64.265 63.200 -0.024 0.000 0.900 128 S HN 0.420 nan 8.310 nan 0.000 0.505 129 E N 3.639 123.832 120.200 -0.011 0.000 2.047 129 E HA -0.034 4.315 4.350 -0.000 0.000 0.191 129 E C 0.715 177.305 176.600 -0.016 0.000 0.987 129 E CA 1.199 57.593 56.400 -0.010 0.000 0.799 129 E CB -0.443 29.255 29.700 -0.004 0.000 0.752 129 E HN 0.808 nan 8.360 nan 0.000 0.449 130 E N 0.021 120.210 120.200 -0.018 0.000 2.250 130 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 130 E C -0.428 176.152 176.600 -0.033 0.000 1.033 130 E CA -0.648 55.739 56.400 -0.023 0.000 0.888 130 E CB 1.222 30.911 29.700 -0.018 0.000 1.151 130 E HN 0.286 nan 8.360 nan 0.000 0.412 131 K N 0.258 120.635 120.400 -0.039 0.000 2.336 131 K HA 0.214 4.534 4.320 -0.000 0.000 0.262 131 K C -0.361 176.207 176.600 -0.052 0.000 0.992 131 K CA -0.108 56.147 56.287 -0.054 0.000 0.927 131 K CB 0.558 33.027 32.500 -0.053 0.000 0.956 131 K HN 0.138 nan 8.250 nan 0.000 0.495 132 V N 1.879 121.750 119.914 -0.071 0.000 2.540 132 V HA 0.140 4.260 4.120 -0.000 0.000 0.302 132 V C -0.242 175.820 176.094 -0.054 0.000 1.035 132 V CA -0.828 61.437 62.300 -0.059 0.000 0.873 132 V CB 1.953 33.739 31.823 -0.061 0.000 0.992 132 V HN 0.751 nan 8.190 nan 0.000 0.428 133 T N 6.321 120.857 114.554 -0.028 0.000 2.780 133 T HA 0.551 4.901 4.350 -0.000 0.000 0.294 133 T C -0.044 174.657 174.700 0.002 0.000 0.949 133 T CA 0.082 62.179 62.100 -0.005 0.000 1.074 133 T CB 0.253 69.131 68.868 0.017 0.000 0.910 133 T HN 0.390 nan 8.240 nan 0.000 0.501 134 I N 2.720 123.300 120.570 0.018 0.000 2.312 134 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 134 I C 0.457 176.602 176.117 0.048 0.000 1.008 134 I CA -0.626 60.696 61.300 0.037 0.000 1.226 134 I CB 0.910 38.952 38.000 0.070 0.000 1.371 134 I HN 0.595 nan 8.210 nan 0.000 0.468 135 C N 8.269 127.592 119.300 0.038 0.000 2.246 135 C HA 0.522 4.982 4.460 -0.000 0.000 0.329 135 C C 0.213 175.229 174.990 0.043 0.000 1.221 135 C CA -0.300 58.744 59.018 0.044 0.000 1.697 135 C CB -0.511 27.245 27.740 0.027 0.000 2.312 135 C HN 0.569 nan 8.230 nan 0.000 0.509 136 V N 7.237 127.181 119.914 0.050 0.000 2.350 136 V HA 0.405 4.524 4.120 -0.000 0.000 0.276 136 V C 1.124 177.243 176.094 0.042 0.000 1.028 136 V CA 0.127 62.453 62.300 0.043 0.000 0.860 136 V CB 1.320 33.167 31.823 0.040 0.000 0.990 136 V HN 0.955 nan 8.190 nan 0.000 0.453 137 T N 0.340 114.911 114.554 0.027 0.000 3.043 137 T HA 0.395 4.745 4.350 -0.000 0.000 0.272 137 T C 0.671 175.356 174.700 -0.024 0.000 0.990 137 T CA 0.407 62.516 62.100 0.015 0.000 0.897 137 T CB 0.648 69.521 68.868 0.008 0.000 1.111 137 T HN 0.743 nan 8.240 nan 0.000 0.529 138 G N 1.558 110.335 108.800 -0.038 0.000 3.209 138 G HA2 0.714 4.674 3.960 -0.000 0.000 0.236 138 G HA3 0.714 4.674 3.960 -0.000 0.000 0.236 138 G C -3.024 171.861 174.900 -0.025 0.000 1.329 138 G CA -1.996 43.050 45.100 -0.091 0.000 1.015 138 G HN 0.041 nan 8.290 nan 0.000 0.571 139 P HA 0.177 nan 4.420 nan 0.000 0.270 139 P C 0.423 177.779 177.300 0.093 0.000 1.227 139 P CA -0.142 63.014 63.100 0.094 0.000 0.788 139 P CB 0.715 32.519 31.700 0.174 0.000 0.926 140 L N 0.539 121.845 121.223 0.139 0.000 2.627 140 L HA 0.001 4.341 4.340 -0.000 0.000 0.232 140 L C 1.743 178.681 176.870 0.115 0.000 1.150 140 L CA 0.483 55.374 54.840 0.086 0.000 0.917 140 L CB -0.585 41.491 42.059 0.027 0.000 1.104 140 L HN 0.340 nan 8.230 nan 0.000 0.445 141 S N 0.224 116.029 115.700 0.175 0.000 2.383 141 S HA -0.155 4.314 4.470 -0.000 0.000 0.229 141 S C 1.664 176.362 174.600 0.163 0.000 1.030 141 S CA 1.413 59.733 58.200 0.200 0.000 1.002 141 S CB -0.197 63.186 63.200 0.304 0.000 0.829 141 S HN 0.574 nan 8.310 nan 0.000 0.467 142 N N 1.174 119.937 118.700 0.105 0.000 2.207 142 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 142 N C 1.834 177.411 175.510 0.112 0.000 1.020 142 N CA 0.890 53.985 53.050 0.074 0.000 0.858 142 N CB -0.652 37.834 38.487 -0.001 0.000 0.991 142 N HN 0.241 nan 8.380 nan 0.000 0.427 143 V N 2.126 122.100 119.914 0.100 0.000 2.343 143 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 143 V C 2.581 178.718 176.094 0.071 0.000 1.051 143 V CA 1.845 64.213 62.300 0.113 0.000 1.036 143 V CB -1.054 30.851 31.823 0.136 0.000 0.654 143 V HN 0.274 nan 8.190 nan 0.000 0.451 144 A N -0.913 121.959 122.820 0.087 0.000 1.908 144 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 144 A C 1.976 179.603 177.584 0.070 0.000 1.181 144 A CA 2.040 54.120 52.037 0.071 0.000 0.627 144 A CB -0.982 18.068 19.000 0.083 0.000 0.818 144 A HN 0.748 nan 8.150 nan 0.000 0.445 145 W N 0.091 121.346 121.300 -0.075 0.000 2.338 145 W HA -0.248 4.412 4.660 -0.000 0.000 0.304 145 W C 2.245 178.664 176.519 -0.166 0.000 1.212 145 W CA 1.997 59.287 57.345 -0.092 0.000 1.264 145 W CB -0.444 28.980 29.460 -0.059 0.000 1.142 145 W HN 0.368 nan 8.180 nan 0.000 0.512 146 C N 0.003 119.316 119.300 0.022 0.000 2.440 146 C HA -0.129 4.331 4.460 -0.000 0.000 0.278 146 C C 2.648 177.371 174.990 -0.445 0.000 1.295 146 C CA 1.032 59.800 59.018 -0.416 0.000 1.738 146 C CB -1.426 25.512 27.740 -1.337 0.000 1.987 146 C HN 0.348 nan 8.230 nan 0.000 0.492 147 I N 1.186 121.607 120.570 -0.248 0.000 2.226 147 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 147 I C 2.144 178.203 176.117 -0.098 0.000 1.100 147 I CA 1.571 62.857 61.300 -0.024 0.000 1.374 147 I CB -0.523 37.511 38.000 0.057 0.000 1.057 147 I HN 0.312 nan 8.210 nan 0.000 0.413 148 D N 0.666 120.955 120.400 -0.184 0.000 2.117 148 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 148 D C 2.108 178.194 176.300 -0.357 0.000 0.982 148 D CA 1.232 55.093 54.000 -0.233 0.000 0.828 148 D CB -0.119 40.536 40.800 -0.241 0.000 0.967 148 D HN 0.280 nan 8.370 nan 0.000 0.464 149 K N -0.924 119.129 120.400 -0.579 0.000 2.076 149 K HA -0.083 4.236 4.320 -0.000 0.000 0.204 149 K C 1.205 177.371 176.600 -0.723 0.000 1.051 149 K CA 0.867 56.665 56.287 -0.815 0.000 0.949 149 K CB 0.179 31.868 32.500 -1.352 0.000 0.726 149 K HN 0.134 nan 8.250 nan 0.000 0.443 150 Y N -0.764 119.409 120.300 -0.211 0.000 2.430 150 Y HA 0.254 4.804 4.550 -0.001 0.000 0.254 150 Y C 1.294 177.202 175.900 0.013 0.000 1.088 150 Y CA 0.146 58.206 58.100 -0.067 0.000 1.267 150 Y CB 0.679 39.142 38.460 0.005 0.000 1.204 150 Y HN 0.282 nan 8.280 nan 0.000 0.515 151 G N 1.086 109.965 108.800 0.132 0.000 2.651 151 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.315 151 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.315 151 G C 1.330 176.337 174.900 0.179 0.000 1.258 151 G CA 0.794 45.966 45.100 0.120 0.000 1.002 151 G HN 0.303 nan 8.290 nan 0.000 0.551 152 E N 1.009 121.275 120.200 0.111 0.000 2.204 152 E HA -0.101 4.248 4.350 -0.000 0.000 0.195 152 E C 2.517 179.171 176.600 0.091 0.000 0.990 152 E CA 1.698 58.148 56.400 0.084 0.000 0.821 152 E CB -0.280 29.448 29.700 0.048 0.000 0.750 152 E HN 0.640 nan 8.360 nan 0.000 0.477 153 K N -0.653 119.823 120.400 0.127 0.000 2.280 153 K HA -0.141 4.178 4.320 -0.000 0.000 0.202 153 K C 1.930 178.610 176.600 0.132 0.000 1.047 153 K CA 1.182 57.538 56.287 0.116 0.000 0.942 153 K CB -0.160 32.428 32.500 0.147 0.000 0.739 153 K HN 0.119 nan 8.250 nan 0.000 0.457 154 F N 1.208 121.183 119.950 0.041 0.000 2.243 154 F HA -0.113 4.413 4.527 -0.001 0.000 0.287 154 F C 2.433 178.243 175.800 0.017 0.000 1.067 154 F CA 1.418 59.428 58.000 0.017 0.000 1.304 154 F CB -0.645 38.405 39.000 0.084 0.000 1.087 154 F HN -0.042 nan 8.300 nan 0.000 0.513 155 T N -1.457 113.076 114.554 -0.034 0.000 2.833 155 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 155 T C 2.147 176.749 174.700 -0.164 0.000 1.054 155 T CA 1.327 63.327 62.100 -0.165 0.000 1.135 155 T CB -1.242 67.639 68.868 0.022 0.000 0.869 155 T HN 0.388 nan 8.240 nan 0.000 0.466 156 S N 1.202 116.847 115.700 -0.092 0.000 2.474 156 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 156 S C 1.805 176.343 174.600 -0.103 0.000 0.997 156 S CA 0.251 58.408 58.200 -0.071 0.000 0.949 156 S CB -0.314 62.867 63.200 -0.032 0.000 0.766 156 S HN 0.334 nan 8.310 nan 0.000 0.517 157 K N 1.026 121.324 120.400 -0.169 0.000 2.374 157 K HA 0.343 4.662 4.320 -0.000 0.000 0.196 157 K C -0.149 176.322 176.600 -0.215 0.000 1.023 157 K CA 0.023 56.208 56.287 -0.171 0.000 1.103 157 K CB 0.446 32.847 32.500 -0.165 0.000 0.848 157 K HN 0.311 nan 8.250 nan 0.000 0.528 158 V N 2.188 121.936 119.914 -0.278 0.000 2.432 158 V HA 0.037 4.157 4.120 -0.000 0.000 0.271 158 V C 1.602 177.623 176.094 -0.121 0.000 1.046 158 V CA -0.125 62.031 62.300 -0.240 0.000 0.945 158 V CB 1.525 33.158 31.823 -0.316 0.000 0.992 158 V HN 0.153 nan 8.190 nan 0.000 0.471 159 E N 4.334 124.486 120.200 -0.080 0.000 2.015 159 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 159 E C 0.668 177.259 176.600 -0.015 0.000 0.991 159 E CA 1.705 58.082 56.400 -0.040 0.000 0.802 159 E CB 0.268 29.953 29.700 -0.026 0.000 0.759 159 E HN 0.903 nan 8.360 nan 0.000 0.447 160 E N -2.368 117.832 120.200 -0.000 0.000 2.401 160 E HA 0.339 4.689 4.350 -0.000 0.000 0.280 160 E C -1.455 175.170 176.600 0.042 0.000 1.039 160 E CA -0.863 55.558 56.400 0.035 0.000 0.814 160 E CB 0.610 30.353 29.700 0.072 0.000 1.275 160 E HN 0.053 nan 8.360 nan 0.000 0.448 161 C N 1.651 120.986 119.300 0.059 0.000 2.319 161 C HA 0.583 5.042 4.460 -0.000 0.000 0.335 161 C C -0.217 174.831 174.990 0.097 0.000 1.274 161 C CA -0.433 58.623 59.018 0.063 0.000 1.806 161 C CB 0.556 28.320 27.740 0.039 0.000 2.329 161 C HN 0.453 nan 8.230 nan 0.000 0.524 162 V N 5.753 125.732 119.914 0.109 0.000 2.334 162 V HA 0.462 4.581 4.120 -0.000 0.000 0.281 162 V C -0.147 176.025 176.094 0.130 0.000 1.016 162 V CA -0.097 62.290 62.300 0.145 0.000 0.832 162 V CB 0.843 32.780 31.823 0.190 0.000 0.999 162 V HN 0.713 nan 8.190 nan 0.000 0.439 163 I N 5.278 125.948 120.570 0.165 0.000 2.406 163 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 163 I C -0.073 176.170 176.117 0.211 0.000 0.999 163 I CA -0.467 60.923 61.300 0.150 0.000 1.124 163 I CB 1.852 39.926 38.000 0.124 0.000 1.289 163 I HN 0.448 nan 8.210 nan 0.000 0.441 164 M N 5.857 125.552 119.600 0.159 0.000 2.084 164 M HA 0.615 5.094 4.480 -0.000 0.000 0.351 164 M C -0.237 176.157 176.300 0.156 0.000 1.240 164 M CA 0.109 55.514 55.300 0.174 0.000 1.083 164 M CB -0.020 32.652 32.600 0.120 0.000 1.593 164 M HN 0.836 nan 8.290 nan 0.000 0.463 165 G N 2.348 111.256 108.800 0.181 0.000 2.355 165 G HA2 0.529 4.489 3.960 -0.000 0.000 0.296 165 G HA3 0.529 4.489 3.960 -0.000 0.000 0.296 165 G C -0.692 174.289 174.900 0.136 0.000 1.507 165 G CA 0.260 45.458 45.100 0.163 0.000 0.823 165 G HN 1.188 nan 8.290 nan 0.000 0.569 166 G N -1.155 107.693 108.800 0.079 0.000 2.757 166 G HA2 0.542 4.501 3.960 -0.000 0.000 0.638 166 G HA3 0.542 4.501 3.960 -0.000 0.000 0.638 166 G C -0.072 174.812 174.900 -0.026 0.000 1.344 166 G CA 0.646 45.747 45.100 0.002 0.000 0.855 166 G HN 2.678 nan 8.290 nan 0.000 0.537 167 A N -1.136 121.646 122.820 -0.064 0.000 2.480 167 A HA 0.814 5.134 4.320 -0.000 0.000 0.289 167 A C 0.434 177.969 177.584 -0.081 0.000 1.044 167 A CA 0.523 52.524 52.037 -0.060 0.000 0.761 167 A CB 1.542 20.509 19.000 -0.055 0.000 1.289 167 A HN 1.870 nan 8.150 nan 0.000 0.401 168 V N 1.132 120.997 119.914 -0.081 0.000 2.602 168 V HA 0.118 4.238 4.120 -0.000 0.000 0.235 168 V C 0.901 176.952 176.094 -0.072 0.000 1.087 168 V CA 1.363 63.607 62.300 -0.093 0.000 1.117 168 V CB -0.062 31.697 31.823 -0.106 0.000 0.820 168 V HN 0.776 nan 8.190 nan 0.000 0.490 169 D N 0.258 120.623 120.400 -0.058 0.000 2.479 169 D HA 0.274 4.914 4.640 -0.000 0.000 0.218 169 D C 0.040 176.321 176.300 -0.031 0.000 1.177 169 D CA 0.493 54.467 54.000 -0.044 0.000 0.830 169 D CB 1.322 42.096 40.800 -0.043 0.000 1.014 169 D HN 0.422 nan 8.370 nan 0.000 0.503 170 V N -2.289 117.608 119.914 -0.028 0.000 3.126 170 V HA 0.670 4.789 4.120 -0.000 0.000 0.314 170 V C 0.397 176.490 176.094 -0.002 0.000 1.138 170 V CA -1.186 61.107 62.300 -0.011 0.000 1.034 170 V CB 1.768 33.585 31.823 -0.011 0.000 1.075 170 V HN -0.019 nan 8.190 nan 0.000 0.442 171 R N 0.673 121.190 120.500 0.028 0.000 2.774 171 R HA 0.676 5.015 4.340 -0.000 0.000 0.269 171 R C 0.629 176.951 176.300 0.036 0.000 1.068 171 R CA 0.181 56.315 56.100 0.056 0.000 1.180 171 R CB -0.678 29.700 30.300 0.130 0.000 1.077 171 R HN 2.043 nan 8.270 nan 0.000 0.513 172 G N -0.061 108.738 108.800 -0.001 0.000 2.531 172 G HA2 0.270 4.230 3.960 -0.000 0.000 0.253 172 G HA3 0.270 4.230 3.960 -0.000 0.000 0.253 172 G C 0.023 174.794 174.900 -0.215 0.000 1.439 172 G CA -0.230 44.801 45.100 -0.115 0.000 1.056 172 G HN 0.956 nan 8.290 nan 0.000 0.555 173 N N -2.195 116.243 118.700 -0.436 0.000 2.232 173 N HA 0.087 4.826 4.740 -0.000 0.000 0.240 173 N C -0.702 174.288 175.510 -0.868 0.000 1.307 173 N CA -0.233 52.440 53.050 -0.628 0.000 0.859 173 N CB 0.766 39.225 38.487 -0.047 0.000 1.260 173 N HN 0.177 nan 8.380 nan 0.000 0.501 174 V N 1.959 121.241 119.914 -1.054 0.000 2.288 174 V HA 0.416 4.535 4.120 -0.000 0.000 0.266 174 V C -1.121 174.513 176.094 -0.766 0.000 1.048 174 V CA -0.405 61.247 62.300 -1.080 0.000 0.842 174 V CB -0.620 30.286 31.823 -1.529 0.000 1.064 174 V HN 0.050 nan 8.190 nan 0.000 0.472 175 F N 6.119 126.021 119.950 -0.080 0.000 2.366 175 F HA 0.695 5.222 4.527 -0.001 0.000 0.366 175 F C -0.083 175.704 175.800 -0.021 0.000 1.096 175 F CA -0.899 57.081 58.000 -0.033 0.000 1.060 175 F CB 0.784 39.820 39.000 0.061 0.000 1.282 175 F HN 0.200 nan 8.300 nan 0.000 0.450 176 L N 3.530 124.798 121.223 0.075 0.000 2.327 176 L HA 0.516 4.856 4.340 -0.000 0.000 0.258 176 L C -1.623 175.268 176.870 0.035 0.000 1.024 176 L CA -2.060 52.804 54.840 0.039 0.000 0.825 176 L CB 2.316 44.355 42.059 -0.034 0.000 1.386 176 L HN 0.099 nan 8.230 nan 0.000 0.417 177 P HA -0.148 nan 4.420 nan 0.000 0.217 177 P C 1.061 178.369 177.300 0.013 0.000 1.148 177 P CA 1.154 64.269 63.100 0.025 0.000 0.828 177 P CB 0.177 31.892 31.700 0.025 0.000 0.783 178 S N -2.716 112.989 115.700 0.007 0.000 2.575 178 S HA 0.106 4.576 4.470 -0.000 0.000 0.215 178 S C 0.778 175.369 174.600 -0.015 0.000 0.966 178 S CA -0.027 58.174 58.200 0.002 0.000 0.911 178 S CB -1.090 62.118 63.200 0.013 0.000 0.780 178 S HN 0.242 nan 8.310 nan 0.000 0.514 179 T N -0.433 114.099 114.554 -0.036 0.000 2.942 179 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 179 T C -0.071 174.614 174.700 -0.026 0.000 1.044 179 T CA -0.347 61.710 62.100 -0.071 0.000 1.023 179 T CB 1.794 70.536 68.868 -0.211 0.000 1.123 179 T HN 0.083 nan 8.240 nan 0.000 0.512 180 D N -0.947 119.435 120.400 -0.030 0.000 2.349 180 D HA 0.224 4.863 4.640 -0.000 0.000 0.214 180 D C 1.560 177.893 176.300 0.055 0.000 1.063 180 D CA 0.373 54.377 54.000 0.007 0.000 0.847 180 D CB -0.545 40.250 40.800 -0.008 0.000 0.933 180 D HN 1.264 nan 8.370 nan 0.000 0.513 181 G N 0.370 109.206 108.800 0.058 0.000 2.143 181 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.249 181 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.249 181 G C 1.011 175.938 174.900 0.045 0.000 0.981 181 G CA 0.894 46.110 45.100 0.192 0.000 0.665 181 G HN 0.630 nan 8.290 nan 0.000 0.528 182 T N -2.800 111.724 114.554 -0.049 0.000 3.060 182 T HA 0.677 5.027 4.350 -0.000 0.000 0.249 182 T C 1.153 175.781 174.700 -0.120 0.000 1.079 182 T CA 1.379 63.444 62.100 -0.059 0.000 1.013 182 T CB 0.612 69.452 68.868 -0.046 0.000 0.975 182 T HN 1.605 nan 8.240 nan 0.000 0.518 183 A N 1.101 123.796 122.820 -0.208 0.000 2.295 183 A HA 0.659 4.979 4.320 -0.000 0.000 0.318 183 A C 0.060 177.463 177.584 -0.303 0.000 1.134 183 A CA -0.746 51.154 52.037 -0.228 0.000 0.827 183 A CB 0.903 19.754 19.000 -0.249 0.000 1.136 183 A HN 0.312 nan 8.150 nan 0.000 0.493 184 E N 0.927 121.014 120.200 -0.187 0.000 2.202 184 E HA 0.171 4.520 4.350 -0.000 0.000 0.272 184 E C -0.121 176.437 176.600 -0.070 0.000 0.951 184 E CA -0.646 55.671 56.400 -0.139 0.000 0.813 184 E CB 0.904 30.575 29.700 -0.049 0.000 1.151 184 E HN 0.740 nan 8.360 nan 0.000 0.398 185 W N 2.909 124.173 121.300 -0.059 0.000 2.358 185 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 185 W C 1.806 178.378 176.519 0.089 0.000 1.208 185 W CA 0.909 58.252 57.345 -0.005 0.000 1.274 185 W CB 0.023 29.525 29.460 0.069 0.000 1.138 185 W HN 0.561 nan 8.180 nan 0.000 0.515 186 N N 0.041 118.970 118.700 0.381 0.000 2.149 186 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 186 N C 1.496 177.189 175.510 0.304 0.000 1.019 186 N CA 1.648 54.903 53.050 0.341 0.000 0.857 186 N CB -0.673 37.933 38.487 0.199 0.000 0.997 186 N HN 0.065 nan 8.380 nan 0.000 0.426 187 I N -0.295 120.417 120.570 0.238 0.000 2.286 187 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 187 I C 2.057 178.286 176.117 0.187 0.000 1.104 187 I CA 0.716 62.145 61.300 0.216 0.000 1.397 187 I CB -1.386 36.719 38.000 0.176 0.000 1.072 187 I HN 0.086 nan 8.210 nan 0.000 0.417 188 Y N 0.479 120.771 120.300 -0.014 0.000 2.256 188 Y HA -0.293 4.256 4.550 -0.001 0.000 0.288 188 Y C 2.602 178.490 175.900 -0.020 0.000 1.155 188 Y CA 1.448 59.465 58.100 -0.139 0.000 1.203 188 Y CB -0.570 37.610 38.460 -0.466 0.000 0.980 188 Y HN 0.182 nan 8.280 nan 0.000 0.530 189 W N 1.156 122.407 121.300 -0.082 0.000 2.350 189 W HA -0.149 4.511 4.660 -0.000 0.000 0.289 189 W C 0.222 176.687 176.519 -0.090 0.000 1.215 189 W CA 2.109 59.407 57.345 -0.079 0.000 1.236 189 W CB 0.115 29.639 29.460 0.106 0.000 1.130 189 W HN 0.101 nan 8.180 nan 0.000 0.541 190 D N -2.601 117.907 120.400 0.180 0.000 2.527 190 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 190 D C -2.107 174.236 176.300 0.071 0.000 1.285 190 D CA -1.590 52.445 54.000 0.059 0.000 0.886 190 D CB 0.788 41.720 40.800 0.221 0.000 1.402 190 D HN -0.185 nan 8.370 nan 0.000 0.528 191 P HA -0.074 nan 4.420 nan 0.000 0.215 191 P C 1.294 178.629 177.300 0.057 0.000 1.157 191 P CA 1.490 64.609 63.100 0.032 0.000 0.868 191 P CB 0.343 32.028 31.700 -0.025 0.000 0.788 192 A N -0.660 122.174 122.820 0.024 0.000 1.908 192 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 192 A C 2.387 180.009 177.584 0.064 0.000 1.181 192 A CA 2.296 54.354 52.037 0.036 0.000 0.627 192 A CB -1.624 17.381 19.000 0.008 0.000 0.818 192 A HN 0.118 nan 8.150 nan 0.000 0.445 193 S N -0.368 115.378 115.700 0.076 0.000 2.368 193 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 193 S C 2.322 176.978 174.600 0.094 0.000 1.030 193 S CA 1.181 59.437 58.200 0.093 0.000 0.999 193 S CB -0.472 62.805 63.200 0.127 0.000 0.844 193 S HN 0.811 nan 8.310 nan 0.000 0.459 194 A N 1.602 124.500 122.820 0.131 0.000 1.908 194 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 194 A C 2.012 179.745 177.584 0.249 0.000 1.181 194 A CA 1.977 54.122 52.037 0.180 0.000 0.627 194 A CB -0.548 18.631 19.000 0.298 0.000 0.818 194 A HN 0.495 nan 8.150 nan 0.000 0.445 195 K N -0.935 119.593 120.400 0.214 0.000 2.057 195 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 195 K C 2.044 178.748 176.600 0.172 0.000 1.049 195 K CA 1.892 58.310 56.287 0.218 0.000 0.931 195 K CB -0.402 32.182 32.500 0.140 0.000 0.714 195 K HN 0.426 nan 8.250 nan 0.000 0.440 196 T N 0.695 115.311 114.554 0.103 0.000 2.665 196 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 196 T C 1.840 176.564 174.700 0.040 0.000 1.035 196 T CA 1.672 63.810 62.100 0.062 0.000 1.151 196 T CB -0.221 68.672 68.868 0.041 0.000 0.862 196 T HN 0.022 nan 8.240 nan 0.000 0.438 197 V N 0.560 120.473 119.914 -0.002 0.000 2.261 197 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 197 V C 2.124 178.151 176.094 -0.112 0.000 1.047 197 V CA 1.644 63.880 62.300 -0.107 0.000 1.015 197 V CB -0.749 30.916 31.823 -0.263 0.000 0.642 197 V HN 0.390 nan 8.190 nan 0.000 0.446 198 F N 1.236 121.232 119.950 0.077 0.000 2.365 198 F HA 0.070 4.597 4.527 -0.001 0.000 0.300 198 F C 2.212 178.037 175.800 0.042 0.000 1.090 198 F CA 1.222 59.273 58.000 0.084 0.000 1.408 198 F CB -0.828 38.244 39.000 0.121 0.000 1.060 198 F HN 0.219 nan 8.300 nan 0.000 0.534 199 G N -1.914 106.980 108.800 0.156 0.000 3.088 199 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 199 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 199 G C 0.115 174.905 174.900 -0.184 0.000 1.159 199 G CA -0.059 44.969 45.100 -0.120 0.000 0.760 199 G HN 0.291 nan 8.290 nan 0.000 0.550 200 C N 3.416 122.676 119.300 -0.068 0.000 2.627 200 C HA 0.450 4.910 4.460 -0.000 0.000 0.404 200 C C -1.387 173.564 174.990 -0.065 0.000 1.340 200 C CA -2.100 56.890 59.018 -0.046 0.000 1.758 200 C CB 0.566 28.309 27.740 0.005 0.000 2.501 200 C HN 0.286 nan 8.230 nan 0.000 0.588 201 P HA 0.302 nan 4.420 nan 0.000 0.276 201 P C 0.461 177.752 177.300 -0.014 0.000 1.244 201 P CA 0.950 64.018 63.100 -0.053 0.000 0.801 201 P CB 0.657 32.327 31.700 -0.050 0.000 1.006 202 G N -0.041 108.757 108.800 -0.004 0.000 2.198 202 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 202 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 202 G C -0.496 174.410 174.900 0.009 0.000 1.025 202 G CA 0.300 45.404 45.100 0.007 0.000 0.769 202 G HN 0.637 nan 8.290 nan 0.000 0.507 203 L N -0.264 120.970 121.223 0.019 0.000 2.441 203 L HA 0.684 5.023 4.340 -0.000 0.000 0.270 203 L C 0.252 177.156 176.870 0.058 0.000 0.973 203 L CA -1.119 53.736 54.840 0.023 0.000 0.842 203 L CB 1.451 43.525 42.059 0.025 0.000 1.239 203 L HN 0.253 nan 8.230 nan 0.000 0.406 204 R N 4.401 124.944 120.500 0.072 0.000 2.347 204 R HA 0.505 4.845 4.340 -0.000 0.000 0.304 204 R C -0.787 175.598 176.300 0.141 0.000 1.072 204 R CA -0.204 55.978 56.100 0.138 0.000 0.980 204 R CB 0.484 30.849 30.300 0.108 0.000 0.986 204 R HN 0.663 nan 8.270 nan 0.000 0.448 205 R N 4.298 124.927 120.500 0.215 0.000 2.513 205 R HA 0.378 4.718 4.340 -0.000 0.000 0.301 205 R C -1.117 175.341 176.300 0.264 0.000 0.968 205 R CA -0.843 55.370 56.100 0.189 0.000 0.872 205 R CB 1.599 32.000 30.300 0.168 0.000 1.177 205 R HN 0.433 nan 8.270 nan 0.000 0.444 206 I N 3.102 123.783 120.570 0.185 0.000 2.378 206 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 206 I C -0.145 176.039 176.117 0.112 0.000 0.992 206 I CA -0.242 61.125 61.300 0.112 0.000 1.154 206 I CB 1.692 39.671 38.000 -0.035 0.000 1.315 206 I HN 0.490 nan 8.210 nan 0.000 0.448 207 M N 6.492 126.118 119.600 0.043 0.000 2.134 207 M HA 0.483 4.963 4.480 -0.000 0.000 0.310 207 M C -1.626 174.626 176.300 -0.080 0.000 0.966 207 M CA -0.461 54.900 55.300 0.102 0.000 0.922 207 M CB 0.823 33.513 32.600 0.149 0.000 1.537 207 M HN 0.357 nan 8.290 nan 0.000 0.424 208 F N 3.775 123.732 119.950 0.011 0.000 2.351 208 F HA 0.283 4.810 4.527 -0.000 0.000 0.362 208 F C 0.815 176.637 175.800 0.037 0.000 1.131 208 F CA -0.159 57.842 58.000 0.002 0.000 1.187 208 F CB 0.575 39.573 39.000 -0.004 0.000 1.434 208 F HN 0.554 nan 8.300 nan 0.000 0.553 209 S N 2.201 117.939 115.700 0.063 0.000 2.681 209 S HA 0.404 4.873 4.470 -0.000 0.000 0.270 209 S C 1.279 175.915 174.600 0.061 0.000 1.209 209 S CA -0.887 57.344 58.200 0.051 0.000 0.988 209 S CB 0.965 64.150 63.200 -0.025 0.000 1.006 209 S HN 0.562 nan 8.310 nan 0.000 0.558 210 L N 0.377 121.623 121.223 0.039 0.000 2.261 210 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 210 L C 1.849 178.703 176.870 -0.028 0.000 1.114 210 L CA 1.463 56.314 54.840 0.018 0.000 0.777 210 L CB -1.183 40.872 42.059 -0.006 0.000 0.910 210 L HN 0.693 nan 8.230 nan 0.000 0.440 211 D N -0.025 120.357 120.400 -0.029 0.000 2.133 211 D HA -0.208 4.431 4.640 -0.000 0.000 0.195 211 D C 2.301 178.580 176.300 -0.034 0.000 0.997 211 D CA 1.895 55.871 54.000 -0.040 0.000 0.840 211 D CB -0.038 40.729 40.800 -0.055 0.000 0.947 211 D HN 0.412 nan 8.370 nan 0.000 0.452 212 S N -0.838 114.847 115.700 -0.025 0.000 2.427 212 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 212 S C 2.075 176.701 174.600 0.042 0.000 1.047 212 S CA 1.085 59.289 58.200 0.006 0.000 0.953 212 S CB -0.780 62.403 63.200 -0.028 0.000 0.824 212 S HN 0.357 nan 8.310 nan 0.000 0.502 213 T N 0.501 115.089 114.554 0.056 0.000 2.995 213 T HA 0.028 4.377 4.350 -0.000 0.000 0.269 213 T C 1.547 176.151 174.700 -0.160 0.000 1.091 213 T CA 1.090 63.193 62.100 0.004 0.000 1.128 213 T CB -0.742 68.202 68.868 0.127 0.000 0.891 213 T HN 0.249 nan 8.240 nan 0.000 0.492 214 N N 2.048 120.622 118.700 -0.210 0.000 2.348 214 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 214 N C 2.069 177.594 175.510 0.026 0.000 1.019 214 N CA 1.775 54.668 53.050 -0.262 0.000 0.880 214 N CB -0.727 37.664 38.487 -0.160 0.000 0.965 214 N HN 0.835 nan 8.380 nan 0.000 0.437 215 T N -2.346 112.221 114.554 0.022 0.000 3.072 215 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 215 T C 0.987 175.722 174.700 0.058 0.000 1.127 215 T CA 0.505 62.635 62.100 0.050 0.000 1.107 215 T CB -0.382 68.510 68.868 0.039 0.000 0.910 215 T HN 0.017 nan 8.240 nan 0.000 0.513 216 V N -0.702 119.253 119.914 0.068 0.000 2.454 216 V HA 0.515 4.634 4.120 -0.000 0.000 0.255 216 V C -2.969 173.098 176.094 -0.045 0.000 1.009 216 V CA -2.870 59.441 62.300 0.019 0.000 1.149 216 V CB 0.299 32.119 31.823 -0.006 0.000 1.418 216 V HN 0.080 nan 8.190 nan 0.000 0.567 217 P HA 0.173 nan 4.420 nan 0.000 0.271 217 P C 0.017 177.057 177.300 -0.433 0.000 1.218 217 P CA 0.251 63.029 63.100 -0.536 0.000 0.780 217 P CB 1.828 33.225 31.700 -0.505 0.000 0.901 218 V N 5.005 124.585 119.914 -0.557 0.000 2.427 218 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 218 V C 1.059 176.964 176.094 -0.315 0.000 1.046 218 V CA 0.163 62.148 62.300 -0.525 0.000 0.970 218 V CB -0.535 30.833 31.823 -0.760 0.000 1.001 218 V HN 0.496 nan 8.190 nan 0.000 0.476 219 R N 2.855 123.252 120.500 -0.172 0.000 2.807 219 R HA 0.433 4.773 4.340 -0.000 0.000 0.276 219 R C 0.982 177.290 176.300 0.013 0.000 0.979 219 R CA -0.683 55.370 56.100 -0.079 0.000 0.928 219 R CB 1.919 32.181 30.300 -0.063 0.000 1.191 219 R HN 0.626 nan 8.270 nan 0.000 0.471 220 S N 2.060 117.769 115.700 0.014 0.000 2.359 220 S HA -0.111 4.358 4.470 -0.000 0.000 0.224 220 S C -1.102 173.538 174.600 0.068 0.000 1.035 220 S CA 1.509 59.735 58.200 0.043 0.000 1.018 220 S CB -0.719 62.498 63.200 0.028 0.000 0.876 220 S HN 0.535 nan 8.310 nan 0.000 0.448 221 P HA -0.145 nan 4.420 nan 0.000 0.214 221 P C 1.286 178.645 177.300 0.098 0.000 1.163 221 P CA 1.097 64.238 63.100 0.067 0.000 0.889 221 P CB -0.108 31.629 31.700 0.062 0.000 0.790 222 Y N 0.404 120.717 120.300 0.021 0.000 2.145 222 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 222 Y C 2.122 178.110 175.900 0.147 0.000 1.145 222 Y CA 1.267 59.391 58.100 0.039 0.000 1.148 222 Y CB -1.088 37.397 38.460 0.041 0.000 0.981 222 Y HN -0.309 nan 8.280 nan 0.000 0.507 223 V N 0.906 120.940 119.914 0.200 0.000 2.282 223 V HA -0.395 3.724 4.120 -0.000 0.000 0.249 223 V C 2.233 178.446 176.094 0.199 0.000 1.057 223 V CA 2.458 64.922 62.300 0.274 0.000 1.032 223 V CB -0.831 31.128 31.823 0.227 0.000 0.645 223 V HN 0.491 nan 8.190 nan 0.000 0.447 224 Q N -0.657 119.195 119.800 0.086 0.000 2.291 224 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 224 Q C 2.385 178.378 176.000 -0.011 0.000 0.976 224 Q CA 0.996 56.827 55.803 0.047 0.000 0.875 224 Q CB -0.209 28.546 28.738 0.028 0.000 0.927 224 Q HN 0.610 nan 8.270 nan 0.000 0.450 225 R N -0.380 120.044 120.500 -0.126 0.000 2.189 225 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 225 R C 1.567 177.677 176.300 -0.317 0.000 1.092 225 R CA 0.840 56.783 56.100 -0.260 0.000 0.989 225 R CB -0.133 29.923 30.300 -0.406 0.000 0.876 225 R HN 0.260 nan 8.270 nan 0.000 0.457 226 F N 0.050 119.893 119.950 -0.178 0.000 2.451 226 F HA -0.007 4.520 4.527 -0.001 0.000 0.299 226 F C 2.454 178.216 175.800 -0.063 0.000 1.101 226 F CA 1.013 58.937 58.000 -0.126 0.000 1.436 226 F CB -0.482 38.440 39.000 -0.130 0.000 1.074 226 F HN 0.114 nan 8.300 nan 0.000 0.553 227 G N -0.125 108.724 108.800 0.080 0.000 2.448 227 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 227 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 227 G C 1.444 176.353 174.900 0.015 0.000 1.127 227 G CA 0.565 45.690 45.100 0.042 0.000 0.766 227 G HN 0.376 nan 8.290 nan 0.000 0.552 228 E N -0.158 120.033 120.200 -0.015 0.000 2.409 228 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 228 E C 1.390 178.004 176.600 0.022 0.000 1.024 228 E CA 0.509 56.898 56.400 -0.018 0.000 0.861 228 E CB 0.075 29.741 29.700 -0.056 0.000 0.788 228 E HN 0.516 nan 8.360 nan 0.000 0.521 229 Q N -0.465 119.373 119.800 0.065 0.000 2.129 229 Q HA 0.126 4.465 4.340 -0.000 0.000 0.274 229 Q C 0.678 176.785 176.000 0.178 0.000 0.854 229 Q CA -0.049 55.866 55.803 0.187 0.000 1.123 229 Q CB 1.013 29.883 28.738 0.220 0.000 1.226 229 Q HN -0.034 nan 8.270 nan 0.000 0.454 230 T N 1.616 116.205 114.554 0.059 0.000 3.072 230 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 230 T C 1.544 176.213 174.700 -0.051 0.000 1.127 230 T CA 1.255 63.368 62.100 0.021 0.000 1.107 230 T CB -0.058 68.812 68.868 0.002 0.000 0.910 230 T HN 0.495 nan 8.240 nan 0.000 0.513 231 N N 0.297 118.902 118.700 -0.158 0.000 2.550 231 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 231 N C -0.347 174.882 175.510 -0.468 0.000 1.110 231 N CA 0.337 53.174 53.050 -0.354 0.000 0.912 231 N CB -0.328 37.857 38.487 -0.503 0.000 0.968 231 N HN 0.311 nan 8.380 nan 0.000 0.448 232 F N 0.649 120.588 119.950 -0.020 0.000 2.426 232 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 232 F C 1.523 177.306 175.800 -0.028 0.000 1.124 232 F CA -1.059 56.929 58.000 -0.021 0.000 1.008 232 F CB 1.574 40.566 39.000 -0.013 0.000 1.139 232 F HN -0.286 nan 8.300 nan 0.000 0.452 233 L N 2.629 123.930 121.223 0.130 0.000 2.042 233 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 233 L C 2.062 178.946 176.870 0.022 0.000 1.076 233 L CA 1.416 56.281 54.840 0.042 0.000 0.749 233 L CB -0.451 41.615 42.059 0.011 0.000 0.893 233 L HN 0.651 nan 8.230 nan 0.000 0.432 234 L N -1.222 120.028 121.223 0.044 0.000 2.275 234 L HA -0.123 4.216 4.340 -0.000 0.000 0.215 234 L C 2.518 179.367 176.870 -0.035 0.000 1.119 234 L CA 0.636 55.461 54.840 -0.024 0.000 0.790 234 L CB -0.376 41.663 42.059 -0.033 0.000 0.919 234 L HN 0.187 nan 8.230 nan 0.000 0.443 235 S N -0.117 115.627 115.700 0.073 0.000 2.406 235 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 235 S C 1.960 176.575 174.600 0.025 0.000 1.030 235 S CA 0.624 58.909 58.200 0.143 0.000 0.958 235 S CB -0.001 63.373 63.200 0.290 0.000 0.811 235 S HN 0.273 nan 8.310 nan 0.000 0.489 236 I N 1.264 121.842 120.570 0.014 0.000 2.226 236 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 236 I C 2.314 178.363 176.117 -0.113 0.000 1.100 236 I CA 0.861 62.139 61.300 -0.037 0.000 1.374 236 I CB -0.308 37.675 38.000 -0.028 0.000 1.057 236 I HN 0.249 nan 8.210 nan 0.000 0.413 237 L N 0.509 121.651 121.223 -0.135 0.000 1.994 237 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 237 L C 2.390 179.079 176.870 -0.302 0.000 1.071 237 L CA 1.857 56.582 54.840 -0.192 0.000 0.745 237 L CB -0.546 41.408 42.059 -0.175 0.000 0.892 237 L HN -0.041 nan 8.230 nan 0.000 0.431 238 V N 0.145 119.809 119.914 -0.417 0.000 2.307 238 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 238 V C 2.614 178.188 176.094 -0.867 0.000 1.045 238 V CA 1.715 63.582 62.300 -0.723 0.000 1.024 238 V CB -1.547 29.761 31.823 -0.857 0.000 0.651 238 V HN 0.639 nan 8.190 nan 0.000 0.449 239 G N -0.455 107.867 108.800 -0.797 0.000 2.440 239 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 239 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 239 G C 1.696 176.474 174.900 -0.204 0.000 1.154 239 G CA 1.602 46.401 45.100 -0.501 0.000 0.767 239 G HN 0.468 nan 8.290 nan 0.000 0.552 240 T N 1.277 115.722 114.554 -0.183 0.000 2.708 240 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 240 T C 2.534 177.181 174.700 -0.089 0.000 1.037 240 T CA 1.403 63.440 62.100 -0.106 0.000 1.146 240 T CB -0.209 68.596 68.868 -0.105 0.000 0.865 240 T HN 0.192 nan 8.240 nan 0.000 0.435 241 M N -0.683 118.824 119.600 -0.155 0.000 2.086 241 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 241 M C 2.260 178.605 176.300 0.075 0.000 1.067 241 M CA 1.777 57.019 55.300 -0.097 0.000 1.116 241 M CB -0.445 32.034 32.600 -0.202 0.000 1.348 241 M HN 0.386 nan 8.290 nan 0.000 0.407 242 W N -0.017 121.176 121.300 -0.177 0.000 2.402 242 W HA -0.135 4.524 4.660 -0.001 0.000 0.286 242 W C 2.554 179.004 176.519 -0.115 0.000 1.221 242 W CA 0.343 57.599 57.345 -0.147 0.000 1.257 242 W CB -0.107 29.286 29.460 -0.111 0.000 1.120 242 W HN 0.266 nan 8.180 nan 0.000 0.551 243 A N 0.015 122.926 122.820 0.151 0.000 2.019 243 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 243 A C 1.773 179.390 177.584 0.055 0.000 1.164 243 A CA 1.361 53.445 52.037 0.078 0.000 0.644 243 A CB -0.697 18.328 19.000 0.042 0.000 0.805 243 A HN 0.299 nan 8.150 nan 0.000 0.449 244 M N -1.394 118.230 119.600 0.040 0.000 2.659 244 M HA -0.042 4.438 4.480 -0.000 0.000 0.243 244 M C 1.134 177.479 176.300 0.074 0.000 1.111 244 M CA 0.391 55.711 55.300 0.035 0.000 1.070 244 M CB -0.174 32.431 32.600 0.009 0.000 1.525 244 M HN 0.511 nan 8.290 nan 0.000 0.517 245 C N -0.805 118.475 119.300 -0.033 0.000 3.230 245 C HA 0.074 4.533 4.460 -0.000 0.000 0.300 245 C C 2.652 177.552 174.990 -0.150 0.000 1.292 245 C CA 0.449 59.317 59.018 -0.251 0.000 1.707 245 C CB -0.860 26.500 27.740 -0.632 0.000 2.181 245 C HN 0.586 nan 8.230 nan 0.000 0.655 246 T N -0.380 114.170 114.554 -0.007 0.000 3.035 246 T HA -0.153 4.196 4.350 -0.000 0.000 0.268 246 T C 1.551 176.248 174.700 -0.005 0.000 1.109 246 T CA 1.589 63.669 62.100 -0.034 0.000 1.119 246 T CB -0.585 68.288 68.868 0.008 0.000 0.900 246 T HN 0.775 nan 8.240 nan 0.000 0.503 247 H N -0.069 118.981 119.070 -0.033 0.000 2.525 247 H HA 0.214 4.770 4.556 -0.000 0.000 0.275 247 H C 0.585 175.923 175.328 0.016 0.000 0.984 247 H CA -0.359 55.688 56.048 -0.003 0.000 1.264 247 H CB -1.367 28.403 29.762 0.013 0.000 1.432 247 H HN 0.291 nan 8.280 nan 0.000 0.549 248 C N 3.103 121.956 119.300 -0.745 0.000 2.437 248 C HA 0.190 4.650 4.460 -0.000 0.000 0.399 248 C C 0.851 175.749 174.990 -0.153 0.000 1.478 248 C CA 0.750 59.461 59.018 -0.512 0.000 1.538 248 C CB -1.458 26.102 27.740 -0.299 0.000 2.506 248 C HN 0.810 nan 8.230 nan 0.000 0.603 255 D N 1.373 122.034 120.400 0.436 0.000 2.349 255 D HA 0.217 4.856 4.640 -0.000 0.000 0.215 255 D C 1.703 178.129 176.300 0.210 0.000 1.016 255 D CA 0.669 54.888 54.000 0.365 0.000 0.870 255 D CB 0.205 41.221 40.800 0.360 0.000 0.917 255 D HN 0.374 nan 8.370 nan 0.000 0.524 256 G N 0.169 109.104 108.800 0.223 0.000 2.414 256 G HA2 0.072 4.032 3.960 -0.000 0.000 0.236 256 G HA3 0.072 4.032 3.960 -0.000 0.000 0.236 256 G C -0.810 174.106 174.900 0.028 0.000 1.293 256 G CA -0.071 45.071 45.100 0.070 0.000 0.869 256 G HN 0.107 nan 8.290 nan 0.000 0.556 257 Y N 1.361 121.437 120.300 -0.374 0.000 2.342 257 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 257 Y C -0.380 174.870 175.900 -1.084 0.000 1.067 257 Y CA -0.324 57.467 58.100 -0.515 0.000 1.128 257 Y CB 1.313 39.567 38.460 -0.343 0.000 1.200 257 Y HN 0.515 nan 8.280 nan 0.000 0.464 258 Y N 1.316 120.668 120.300 -1.580 0.000 2.602 258 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 258 Y C 0.103 175.364 175.900 -1.065 0.000 1.029 258 Y CA -1.296 56.012 58.100 -1.321 0.000 1.080 258 Y CB 1.779 39.276 38.460 -1.606 0.000 1.284 258 Y HN 0.599 nan 8.280 nan 0.000 0.485 259 A N 1.750 124.320 122.820 -0.418 0.000 2.916 259 A HA 0.052 4.372 4.320 -0.000 0.000 0.254 259 A C 0.761 178.375 177.584 0.051 0.000 1.544 259 A CA -0.390 51.634 52.037 -0.022 0.000 1.224 259 A CB -1.078 18.050 19.000 0.212 0.000 1.012 259 A HN 0.896 nan 8.150 nan 0.000 0.636 260 W N 0.154 121.495 121.300 0.068 0.000 2.315 260 W HA -0.178 4.482 4.660 -0.001 0.000 0.323 260 W C 0.922 177.426 176.519 -0.025 0.000 1.233 260 W CA 1.637 58.981 57.345 -0.002 0.000 1.267 260 W CB -0.784 28.656 29.460 -0.033 0.000 1.160 260 W HN 0.493 nan 8.180 nan 0.000 0.474 261 D N -0.300 120.296 120.400 0.326 0.000 2.224 261 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 261 D C 2.240 178.592 176.300 0.086 0.000 0.965 261 D CA 1.438 55.528 54.000 0.149 0.000 0.852 261 D CB -0.701 40.174 40.800 0.124 0.000 0.947 261 D HN 0.006 nan 8.370 nan 0.000 0.494 262 A N 0.748 123.685 122.820 0.195 0.000 1.898 262 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 262 A C 2.121 179.721 177.584 0.027 0.000 1.181 262 A CA 0.792 52.975 52.037 0.243 0.000 0.620 262 A CB -0.650 18.709 19.000 0.600 0.000 0.819 262 A HN 0.208 nan 8.150 nan 0.000 0.442 263 L N -0.108 120.901 121.223 -0.357 0.000 2.046 263 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 263 L C 2.548 178.993 176.870 -0.708 0.000 1.077 263 L CA 2.684 57.088 54.840 -0.728 0.000 0.747 263 L CB -0.922 40.744 42.059 -0.654 0.000 0.896 263 L HN 0.401 nan 8.230 nan 0.000 0.432 264 T N -0.295 113.846 114.554 -0.688 0.000 2.652 264 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 264 T C 1.889 176.393 174.700 -0.326 0.000 1.039 264 T CA 1.505 63.137 62.100 -0.780 0.000 1.153 264 T CB -0.618 68.070 68.868 -0.300 0.000 0.863 264 T HN 0.508 nan 8.240 nan 0.000 0.428 265 A N 1.455 124.194 122.820 -0.135 0.000 1.933 265 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 265 A C 2.676 180.275 177.584 0.025 0.000 1.175 265 A CA 1.797 53.822 52.037 -0.020 0.000 0.628 265 A CB -1.147 17.858 19.000 0.008 0.000 0.814 265 A HN 0.511 nan 8.150 nan 0.000 0.444 266 A N -1.355 121.493 122.820 0.046 0.000 1.948 266 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 266 A C 2.132 179.796 177.584 0.135 0.000 1.177 266 A CA 1.788 53.909 52.037 0.139 0.000 0.636 266 A CB -0.860 18.325 19.000 0.309 0.000 0.815 266 A HN 0.781 nan 8.150 nan 0.000 0.449 267 Y N 0.464 120.740 120.300 -0.041 0.000 2.181 267 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 267 Y C 2.308 178.256 175.900 0.081 0.000 1.146 267 Y CA 1.868 60.013 58.100 0.073 0.000 1.164 267 Y CB -0.198 38.334 38.460 0.120 0.000 0.982 267 Y HN 0.077 nan 8.280 nan 0.000 0.515 268 V N -0.821 119.207 119.914 0.190 0.000 2.332 268 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 268 V C 2.298 178.396 176.094 0.006 0.000 1.055 268 V CA 1.779 64.140 62.300 0.102 0.000 1.038 268 V CB -0.898 30.979 31.823 0.089 0.000 0.651 268 V HN 0.361 nan 8.190 nan 0.000 0.450 269 V N -0.666 119.258 119.914 0.017 0.000 2.295 269 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 269 V C 0.861 176.953 176.094 -0.003 0.000 1.049 269 V CA 1.917 64.223 62.300 0.009 0.000 1.024 269 V CB -0.241 31.596 31.823 0.024 0.000 0.648 269 V HN 0.630 nan 8.190 nan 0.000 0.447 270 D N -1.491 118.909 120.400 0.001 0.000 2.616 270 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 270 D C 0.821 177.045 176.300 -0.127 0.000 1.354 270 D CA -0.366 53.639 54.000 0.009 0.000 0.970 270 D CB 1.654 42.587 40.800 0.221 0.000 1.369 270 D HN 0.412 nan 8.370 nan 0.000 0.585 271 Q N 1.008 120.596 119.800 -0.353 0.000 2.439 271 Q HA -0.085 4.255 4.340 -0.000 0.000 0.211 271 Q C 0.930 176.797 176.000 -0.221 0.000 0.978 271 Q CA 0.630 56.029 55.803 -0.673 0.000 0.897 271 Q CB -0.087 28.301 28.738 -0.584 0.000 0.956 271 Q HN 0.048 nan 8.270 nan 0.000 0.483 272 K N 0.206 120.529 120.400 -0.129 0.000 2.442 272 K HA 0.007 4.326 4.320 -0.000 0.000 0.198 272 K C 1.945 178.491 176.600 -0.090 0.000 1.042 272 K CA 0.829 57.012 56.287 -0.172 0.000 0.958 272 K CB -0.559 31.703 32.500 -0.396 0.000 0.766 272 K HN 0.302 nan 8.250 nan 0.000 0.474 273 V N -0.011 120.005 119.914 0.169 0.000 2.469 273 V HA -0.059 4.061 4.120 -0.000 0.000 0.251 273 V C 0.993 177.296 176.094 0.348 0.000 1.064 273 V CA 1.591 64.123 62.300 0.386 0.000 1.066 273 V CB -0.490 31.612 31.823 0.465 0.000 0.667 273 V HN 0.609 nan 8.190 nan 0.000 0.461 274 A N -1.138 121.905 122.820 0.371 0.000 2.594 274 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 274 A C -0.747 176.965 177.584 0.215 0.000 1.061 274 A CA -0.695 51.504 52.037 0.270 0.000 0.689 274 A CB 0.957 20.115 19.000 0.264 0.000 1.280 274 A HN 0.113 nan 8.150 nan 0.000 0.406 275 N N -0.372 118.386 118.700 0.097 0.000 2.381 275 N HA 0.589 5.329 4.740 -0.000 0.000 0.254 275 N C -0.187 175.339 175.510 0.027 0.000 1.264 275 N CA 0.224 53.316 53.050 0.070 0.000 0.942 275 N CB 1.500 40.008 38.487 0.036 0.000 1.190 275 N HN 1.145 nan 8.380 nan 0.000 0.495 276 V N -2.148 117.793 119.914 0.045 0.000 2.962 276 V HA 0.646 4.766 4.120 -0.000 0.000 0.313 276 V C -1.156 175.006 176.094 0.114 0.000 1.099 276 V CA -0.927 61.400 62.300 0.045 0.000 0.971 276 V CB 2.453 34.328 31.823 0.087 0.000 1.028 276 V HN 0.386 nan 8.190 nan 0.000 0.430 277 D N 3.227 123.682 120.400 0.091 0.000 2.505 277 D HA 0.529 5.168 4.640 -0.000 0.000 0.249 277 D C -2.939 173.370 176.300 0.014 0.000 1.082 277 D CA -1.242 52.805 54.000 0.078 0.000 0.839 277 D CB 2.665 43.468 40.800 0.006 0.000 1.317 277 D HN 0.536 nan 8.370 nan 0.000 0.497 278 P HA 0.133 nan 4.420 nan 0.000 0.271 278 P C -0.619 176.548 177.300 -0.221 0.000 1.226 278 P CA -0.256 62.619 63.100 -0.374 0.000 0.765 278 P CB 0.909 32.397 31.700 -0.352 0.000 0.835 279 V N 5.873 125.646 119.914 -0.236 0.000 2.686 279 V HA 0.355 4.475 4.120 -0.000 0.000 0.306 279 V C -2.374 173.654 176.094 -0.110 0.000 1.065 279 V CA -2.094 60.118 62.300 -0.146 0.000 0.894 279 V CB 2.565 34.308 31.823 -0.134 0.000 1.004 279 V HN 0.458 nan 8.190 nan 0.000 0.424 280 P HA 0.345 nan 4.420 nan 0.000 0.280 280 P C -0.939 176.321 177.300 -0.068 0.000 1.300 280 P CA -0.054 63.076 63.100 0.051 0.000 0.785 280 P CB 0.756 32.480 31.700 0.040 0.000 0.874 281 I N 3.644 124.244 120.570 0.049 0.000 2.339 281 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 281 I C 0.543 176.640 176.117 -0.033 0.000 0.994 281 I CA -0.114 61.108 61.300 -0.131 0.000 1.191 281 I CB 1.420 39.181 38.000 -0.398 0.000 1.343 281 I HN 0.273 nan 8.210 nan 0.000 0.458 282 D N 5.169 125.459 120.400 -0.184 0.000 2.340 282 D HA 0.603 5.242 4.640 -0.000 0.000 0.243 282 D C -1.085 175.172 176.300 -0.071 0.000 0.988 282 D CA -0.361 53.588 54.000 -0.085 0.000 0.959 282 D CB 2.526 43.205 40.800 -0.203 0.000 1.226 282 D HN 0.115 nan 8.370 nan 0.000 0.509 283 V N 1.739 121.662 119.914 0.016 0.000 2.531 283 V HA 0.263 4.383 4.120 -0.000 0.000 0.301 283 V C -0.146 175.954 176.094 0.011 0.000 1.034 283 V CA -0.968 61.344 62.300 0.020 0.000 0.865 283 V CB 1.917 33.809 31.823 0.116 0.000 0.995 283 V HN 0.416 nan 8.190 nan 0.000 0.424 284 V N 6.109 126.016 119.914 -0.011 0.000 2.450 284 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 284 V C 1.098 177.191 176.094 -0.001 0.000 1.019 284 V CA 0.804 63.097 62.300 -0.011 0.000 1.062 284 V CB 1.111 32.922 31.823 -0.021 0.000 0.979 284 V HN 0.864 nan 8.190 nan 0.000 0.477 285 V N 0.542 120.453 119.914 -0.004 0.000 3.570 285 V HA 0.294 4.414 4.120 -0.000 0.000 0.257 285 V C 0.656 176.734 176.094 -0.026 0.000 1.272 285 V CA -0.033 62.259 62.300 -0.013 0.000 1.079 285 V CB 0.100 31.921 31.823 -0.003 0.000 0.829 285 V HN 0.655 nan 8.190 nan 0.000 0.454 286 D N 2.346 122.734 120.400 -0.020 0.000 2.378 286 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 286 D C 0.320 176.605 176.300 -0.025 0.000 1.180 286 D CA 0.204 54.190 54.000 -0.023 0.000 0.895 286 D CB 0.525 41.314 40.800 -0.019 0.000 1.192 286 D HN 0.209 nan 8.370 nan 0.000 0.438 287 K N 2.641 123.026 120.400 -0.026 0.000 2.155 287 K HA 0.063 4.382 4.320 -0.000 0.000 0.240 287 K C 0.213 176.805 176.600 -0.013 0.000 1.193 287 K CA -0.087 56.186 56.287 -0.023 0.000 1.104 287 K CB -0.318 32.165 32.500 -0.029 0.000 1.558 287 K HN 0.468 nan 8.250 nan 0.000 0.313 288 Q N -0.406 119.389 119.800 -0.008 0.000 2.552 288 Q HA 0.430 4.770 4.340 -0.000 0.000 0.289 288 Q C -2.288 173.710 176.000 -0.004 0.000 1.097 288 Q CA -2.161 53.637 55.803 -0.008 0.000 0.812 288 Q CB 0.896 29.625 28.738 -0.014 0.000 1.460 288 Q HN -0.182 nan 8.270 nan 0.000 0.452 289 P HA -0.171 nan 4.420 nan 0.000 0.218 289 P C 0.358 177.639 177.300 -0.033 0.000 1.148 289 P CA 1.497 64.586 63.100 -0.018 0.000 0.822 289 P CB 0.038 31.727 31.700 -0.018 0.000 0.784 290 N N -0.647 118.035 118.700 -0.029 0.000 2.295 290 N HA -0.025 4.715 4.740 -0.000 0.000 0.221 290 N C 0.067 175.565 175.510 -0.019 0.000 1.129 290 N CA -0.109 52.916 53.050 -0.041 0.000 0.836 290 N CB -0.810 37.652 38.487 -0.041 0.000 1.040 290 N HN 0.181 nan 8.380 nan 0.000 0.494 291 E N 0.452 120.660 120.200 0.014 0.000 2.608 291 E HA 0.114 4.463 4.350 -0.000 0.000 0.259 291 E C 0.776 177.437 176.600 0.101 0.000 0.951 291 E CA 1.229 57.658 56.400 0.049 0.000 0.945 291 E CB -0.122 29.625 29.700 0.078 0.000 0.916 291 E HN 0.522 nan 8.360 nan 0.000 0.477 292 G N 2.391 111.226 108.800 0.058 0.000 2.176 292 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 292 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 292 G C 0.259 175.171 174.900 0.021 0.000 0.979 292 G CA 0.106 45.251 45.100 0.075 0.000 0.641 292 G HN 0.895 nan 8.290 nan 0.000 0.530 293 A N 0.730 123.539 122.820 -0.018 0.000 2.425 293 A HA 0.641 4.961 4.320 -0.000 0.000 0.249 293 A C 0.932 178.474 177.584 -0.069 0.000 1.084 293 A CA 1.143 53.148 52.037 -0.055 0.000 0.781 293 A CB 0.196 19.158 19.000 -0.064 0.000 1.019 293 A HN 1.679 nan 8.150 nan 0.000 0.490 294 T N 0.290 114.780 114.554 -0.107 0.000 2.728 294 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 294 T C -0.035 174.564 174.700 -0.169 0.000 0.940 294 T CA -0.145 61.845 62.100 -0.184 0.000 1.013 294 T CB 0.125 68.824 68.868 -0.282 0.000 0.912 294 T HN 1.508 nan 8.240 nan 0.000 0.484 295 V N 1.117 120.931 119.914 -0.167 0.000 2.960 295 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 295 V C 0.003 175.990 176.094 -0.178 0.000 1.087 295 V CA -1.739 60.472 62.300 -0.148 0.000 0.982 295 V CB 1.535 33.288 31.823 -0.118 0.000 1.039 295 V HN 0.867 nan 8.190 nan 0.000 0.437 296 R N 1.261 121.666 120.500 -0.158 0.000 2.442 296 R HA 0.452 4.792 4.340 -0.000 0.000 0.291 296 R C 0.064 176.244 176.300 -0.199 0.000 1.069 296 R CA 0.106 56.104 56.100 -0.170 0.000 1.022 296 R CB 1.002 31.225 30.300 -0.129 0.000 0.976 296 R HN 0.941 nan 8.270 nan 0.000 0.443 297 T N 0.274 114.657 114.554 -0.284 0.000 2.895 297 T HA 0.127 4.476 4.350 -0.000 0.000 0.283 297 T C 0.224 174.775 174.700 -0.248 0.000 1.014 297 T CA -0.823 61.080 62.100 -0.328 0.000 1.037 297 T CB 1.191 69.703 68.868 -0.594 0.000 1.006 297 T HN 0.425 nan 8.240 nan 0.000 0.468 298 D N 2.205 122.502 120.400 -0.172 0.000 2.339 298 D HA 0.303 4.942 4.640 -0.000 0.000 0.217 298 D C 0.875 177.132 176.300 -0.072 0.000 1.050 298 D CA 0.106 54.044 54.000 -0.102 0.000 0.856 298 D CB -0.054 40.703 40.800 -0.072 0.000 0.922 298 D HN 0.747 nan 8.370 nan 0.000 0.518 299 A N 0.998 123.758 122.820 -0.099 0.000 2.565 299 A HA -0.049 4.270 4.320 -0.000 0.000 0.237 299 A C 0.607 178.230 177.584 0.065 0.000 1.053 299 A CA 0.228 52.263 52.037 -0.003 0.000 0.755 299 A CB 0.093 19.120 19.000 0.045 0.000 0.980 299 A HN 0.086 nan 8.150 nan 0.000 0.506 300 E N 1.264 121.499 120.200 0.059 0.000 2.384 300 E HA 0.053 4.402 4.350 -0.000 0.000 0.266 300 E C 0.160 176.810 176.600 0.083 0.000 1.012 300 E CA 0.462 56.895 56.400 0.056 0.000 0.901 300 E CB 0.124 29.844 29.700 0.034 0.000 0.967 300 E HN 0.770 nan 8.360 nan 0.000 0.435 301 N N 0.681 119.424 118.700 0.070 0.000 2.708 301 N HA -0.293 4.446 4.740 -0.000 0.000 0.251 301 N C -0.832 174.722 175.510 0.074 0.000 1.123 301 N CA 0.321 53.405 53.050 0.057 0.000 0.739 301 N CB -1.401 37.105 38.487 0.032 0.000 1.113 301 N HN 0.461 nan 8.380 nan 0.000 0.561 302 Y N 2.048 122.343 120.300 -0.009 0.000 2.442 302 Y HA 0.214 4.764 4.550 -0.001 0.000 0.330 302 Y C -1.695 174.198 175.900 -0.012 0.000 1.129 302 Y CA -1.694 56.402 58.100 -0.007 0.000 1.365 302 Y CB 0.667 39.119 38.460 -0.013 0.000 1.233 302 Y HN 0.024 nan 8.280 nan 0.000 0.529 303 P HA 0.070 nan 4.420 nan 0.000 0.269 303 P C -1.006 176.279 177.300 -0.025 0.000 1.209 303 P CA 0.132 63.137 63.100 -0.158 0.000 0.776 303 P CB 0.761 32.329 31.700 -0.220 0.000 0.876 304 L N 1.618 122.806 121.223 -0.058 0.000 2.399 304 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 304 L C 0.917 177.669 176.870 -0.197 0.000 1.114 304 L CA -0.028 54.716 54.840 -0.160 0.000 0.804 304 L CB 0.640 42.492 42.059 -0.345 0.000 1.146 304 L HN 0.306 nan 8.230 nan 0.000 0.451 305 T N 1.236 115.656 114.554 -0.223 0.000 2.841 305 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 305 T C -0.654 173.860 174.700 -0.309 0.000 1.000 305 T CA -0.331 61.700 62.100 -0.115 0.000 0.977 305 T CB 0.726 69.672 68.868 0.129 0.000 0.979 305 T HN 0.084 nan 8.240 nan 0.000 0.446 306 F N 2.558 122.525 119.950 0.029 0.000 2.368 306 F HA 0.366 4.893 4.527 -0.001 0.000 0.362 306 F C 0.425 176.164 175.800 -0.101 0.000 1.137 306 F CA -0.793 57.189 58.000 -0.029 0.000 1.161 306 F CB 0.341 39.330 39.000 -0.019 0.000 1.265 306 F HN 0.168 nan 8.300 nan 0.000 0.530 307 V N 3.878 123.780 119.914 -0.020 0.000 2.461 307 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 307 V C 0.617 176.589 176.094 -0.204 0.000 1.047 307 V CA -1.038 61.189 62.300 -0.122 0.000 0.955 307 V CB 0.847 32.599 31.823 -0.117 0.000 0.988 307 V HN 0.820 nan 8.190 nan 0.000 0.471 308 A N 6.510 129.068 122.820 -0.438 0.000 2.462 308 A HA 0.616 4.936 4.320 -0.000 0.000 0.243 308 A C 0.411 177.814 177.584 -0.302 0.000 1.076 308 A CA -0.185 51.507 52.037 -0.576 0.000 0.773 308 A CB 0.165 18.307 19.000 -1.430 0.000 1.010 308 A HN 1.026 nan 8.150 nan 0.000 0.493 309 R N 1.555 121.948 120.500 -0.178 0.000 2.698 309 R HA 0.552 4.891 4.340 -0.000 0.000 0.275 309 R C -0.390 175.890 176.300 -0.032 0.000 1.001 309 R CA -0.671 55.378 56.100 -0.085 0.000 0.896 309 R CB 0.612 30.881 30.300 -0.053 0.000 1.218 309 R HN 0.614 nan 8.270 nan 0.000 0.462 310 N N 1.552 120.246 118.700 -0.010 0.000 2.667 310 N HA -0.099 4.640 4.740 -0.000 0.000 0.263 310 N C -2.280 173.261 175.510 0.051 0.000 1.038 310 N CA 0.500 53.561 53.050 0.019 0.000 0.749 310 N CB -0.277 38.219 38.487 0.015 0.000 0.892 310 N HN 0.686 nan 8.380 nan 0.000 0.546 311 P HA 0.079 nan 4.420 nan 0.000 0.269 311 P C -0.443 176.941 177.300 0.140 0.000 1.215 311 P CA 0.289 63.474 63.100 0.141 0.000 0.780 311 P CB 0.532 32.335 31.700 0.171 0.000 0.898 312 E N 1.373 121.684 120.200 0.185 0.000 1.861 312 E HA 0.194 4.544 4.350 -0.000 0.000 0.263 312 E C 1.192 177.964 176.600 0.286 0.000 1.137 312 E CA -0.258 56.261 56.400 0.199 0.000 0.944 312 E CB 0.470 30.268 29.700 0.163 0.000 1.092 312 E HN 0.412 nan 8.360 nan 0.000 0.420 313 A N 3.263 126.209 122.820 0.210 0.000 1.858 313 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 313 A C 2.053 179.760 177.584 0.205 0.000 1.190 313 A CA 1.653 53.824 52.037 0.222 0.000 0.617 313 A CB -0.235 18.843 19.000 0.129 0.000 0.827 313 A HN 0.587 nan 8.150 nan 0.000 0.443 314 E N -1.362 118.927 120.200 0.148 0.000 2.085 314 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 314 E C 1.784 178.468 176.600 0.139 0.000 0.994 314 E CA 1.518 57.981 56.400 0.104 0.000 0.801 314 E CB -0.292 29.466 29.700 0.097 0.000 0.743 314 E HN 0.579 nan 8.360 nan 0.000 0.453 315 F N 0.531 120.527 119.950 0.075 0.000 2.102 315 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 315 F C 1.928 177.794 175.800 0.112 0.000 1.105 315 F CA 1.686 59.734 58.000 0.081 0.000 1.239 315 F CB -0.543 38.513 39.000 0.093 0.000 0.991 315 F HN 0.160 nan 8.300 nan 0.000 0.474 316 F N 0.835 120.824 119.950 0.065 0.000 2.075 316 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 316 F C 1.900 177.664 175.800 -0.060 0.000 1.113 316 F CA 1.894 59.881 58.000 -0.022 0.000 1.218 316 F CB -0.911 38.135 39.000 0.076 0.000 0.984 316 F HN -0.016 nan 8.300 nan 0.000 0.472 317 L N 0.106 121.093 121.223 -0.395 0.000 2.042 317 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 317 L C 2.225 178.964 176.870 -0.217 0.000 1.076 317 L CA 1.654 56.181 54.840 -0.521 0.000 0.749 317 L CB -0.947 40.824 42.059 -0.480 0.000 0.893 317 L HN 0.103 nan 8.230 nan 0.000 0.432 318 D N -0.425 119.871 120.400 -0.173 0.000 2.117 318 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 318 D C 2.140 178.306 176.300 -0.223 0.000 0.987 318 D CA 1.155 55.066 54.000 -0.148 0.000 0.829 318 D CB -0.160 40.566 40.800 -0.123 0.000 0.961 318 D HN 0.250 nan 8.370 nan 0.000 0.460 319 M N 0.005 119.399 119.600 -0.343 0.000 2.108 319 M HA -0.190 4.289 4.480 -0.000 0.000 0.261 319 M C 1.960 178.133 176.300 -0.213 0.000 1.066 319 M CA 1.271 56.373 55.300 -0.329 0.000 1.107 319 M CB 0.002 32.366 32.600 -0.393 0.000 1.356 319 M HN 0.085 nan 8.290 nan 0.000 0.406 320 L N 0.532 121.612 121.223 -0.237 0.000 2.027 320 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 320 L C 2.077 178.965 176.870 0.029 0.000 1.074 320 L CA 1.463 56.252 54.840 -0.086 0.000 0.745 320 L CB -0.980 41.025 42.059 -0.089 0.000 0.898 320 L HN 0.316 nan 8.230 nan 0.000 0.433 321 L N 0.081 121.279 121.223 -0.041 0.000 2.042 321 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 321 L C 2.823 179.583 176.870 -0.183 0.000 1.076 321 L CA 2.000 56.702 54.840 -0.229 0.000 0.749 321 L CB -0.929 40.928 42.059 -0.337 0.000 0.893 321 L HN 0.411 nan 8.230 nan 0.000 0.432 322 R N -1.404 118.995 120.500 -0.168 0.000 2.075 322 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 322 R C 2.210 178.401 176.300 -0.182 0.000 1.126 322 R CA 1.524 57.515 56.100 -0.182 0.000 0.963 322 R CB -0.126 30.078 30.300 -0.159 0.000 0.858 322 R HN 0.327 nan 8.270 nan 0.000 0.435 323 S N 0.561 116.181 115.700 -0.134 0.000 2.382 323 S HA -0.100 4.369 4.470 -0.000 0.000 0.228 323 S C 1.771 176.300 174.600 -0.119 0.000 1.027 323 S CA 1.164 59.297 58.200 -0.112 0.000 0.991 323 S CB -0.090 63.065 63.200 -0.075 0.000 0.823 323 S HN 0.551 nan 8.310 nan 0.000 0.469 324 A N 1.016 123.786 122.820 -0.084 0.000 2.239 324 A HA 0.078 4.398 4.320 -0.000 0.000 0.209 324 A C 1.746 179.202 177.584 -0.213 0.000 1.171 324 A CA 0.402 52.406 52.037 -0.056 0.000 0.768 324 A CB -0.218 18.876 19.000 0.156 0.000 0.790 324 A HN 0.365 nan 8.150 nan 0.000 0.478 325 R N -0.881 119.350 120.500 -0.449 0.000 2.393 325 R HA 0.263 4.603 4.340 -0.000 0.000 0.244 325 R C 1.784 177.641 176.300 -0.737 0.000 0.920 325 R CA 0.528 55.954 56.100 -1.123 0.000 1.076 325 R CB 0.061 29.685 30.300 -1.126 0.000 1.119 325 R HN 0.435 nan 8.270 nan 0.000 0.524 326 A N 0.926 123.560 122.820 -0.310 0.000 1.969 326 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 326 A C 1.211 178.779 177.584 -0.027 0.000 1.169 326 A CA 1.111 53.064 52.037 -0.141 0.000 0.635 326 A CB -0.218 18.730 19.000 -0.087 0.000 0.810 326 A HN 0.558 nan 8.150 nan 0.000 0.445 327 C N 0.000 119.323 119.300 0.038 0.000 2.653 327 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 327 C CA 0.000 59.121 59.018 0.172 0.000 1.963 327 C CB 0.000 27.783 27.740 0.072 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568