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 1ixp_1_C DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 E N 0.232 120.417 120.200 -0.025 0.000 2.250 3 E HA 0.583 4.932 4.350 -0.002 0.000 0.265 3 E C -0.502 176.054 176.600 -0.074 0.000 1.033 3 E CA -0.635 55.744 56.400 -0.035 0.000 0.888 3 E CB 0.940 30.625 29.700 -0.025 0.000 1.151 3 E HN 0.611 nan 8.360 nan 0.000 0.412 4 L N 3.588 124.771 121.223 -0.067 0.000 2.559 4 L HA 0.027 4.366 4.340 -0.002 0.000 0.274 4 L C -0.374 176.433 176.870 -0.105 0.000 1.205 4 L CA 0.359 55.144 54.840 -0.092 0.000 0.907 4 L CB -0.093 41.932 42.059 -0.057 0.000 1.153 4 L HN 0.528 nan 8.230 nan 0.000 0.490 5 L N 5.427 126.555 121.223 -0.158 0.000 2.375 5 L HA 0.451 4.790 4.340 -0.002 0.000 0.268 5 L C -0.159 176.652 176.870 -0.098 0.000 1.058 5 L CA -0.599 54.164 54.840 -0.129 0.000 0.803 5 L CB 1.652 43.606 42.059 -0.174 0.000 1.212 5 L HN 0.513 nan 8.230 nan 0.000 0.451 6 L N 1.095 122.275 121.223 -0.071 0.000 2.325 6 L HA 0.576 4.915 4.340 -0.002 0.000 0.281 6 L C -0.141 176.693 176.870 -0.060 0.000 1.004 6 L CA -0.320 54.483 54.840 -0.061 0.000 0.823 6 L CB 1.550 43.581 42.059 -0.046 0.000 1.236 6 L HN 0.698 nan 8.230 nan 0.000 0.415 7 G N 4.784 113.543 108.800 -0.069 0.000 2.468 7 G HA2 0.467 4.426 3.960 -0.002 0.000 0.320 7 G HA3 0.467 4.426 3.960 -0.002 0.000 0.320 7 G C -0.699 174.162 174.900 -0.064 0.000 1.137 7 G CA -0.271 44.788 45.100 -0.068 0.000 0.984 7 G HN 0.375 nan 8.290 nan 0.000 0.462 8 V N 3.779 123.661 119.914 -0.055 0.000 2.432 8 V HA 0.176 4.295 4.120 -0.002 0.000 0.271 8 V C 0.271 176.323 176.094 -0.070 0.000 1.046 8 V CA -1.079 61.186 62.300 -0.058 0.000 0.945 8 V CB 1.229 33.029 31.823 -0.040 0.000 0.992 8 V HN 0.721 nan 8.190 nan 0.000 0.471 9 N N 5.328 123.972 118.700 -0.093 0.000 2.414 9 N HA 0.259 4.997 4.740 -0.002 0.000 0.256 9 N C 0.389 175.815 175.510 -0.139 0.000 1.029 9 N CA -0.425 52.550 53.050 -0.124 0.000 0.948 9 N CB 1.348 39.736 38.487 -0.165 0.000 1.102 9 N HN 0.757 nan 8.380 nan 0.000 0.496 10 I N -0.107 120.389 120.570 -0.123 0.000 3.884 10 I HA 0.238 4.407 4.170 -0.002 0.000 0.330 10 I C 0.196 176.218 176.117 -0.158 0.000 1.451 10 I CA -0.443 60.793 61.300 -0.106 0.000 1.165 10 I CB 0.144 38.112 38.000 -0.054 0.000 1.097 10 I HN 0.110 nan 8.210 nan 0.000 0.404 11 D N 1.861 122.078 120.400 -0.305 0.000 2.116 11 D HA -0.211 4.428 4.640 -0.002 0.000 0.193 11 D C 1.843 177.919 176.300 -0.375 0.000 0.998 11 D CA 1.725 55.409 54.000 -0.526 0.000 0.836 11 D CB -0.291 39.944 40.800 -0.942 0.000 0.951 11 D HN 0.488 nan 8.370 nan 0.000 0.449 12 H N -0.005 118.951 119.070 -0.190 0.000 2.545 12 H HA -0.004 4.551 4.556 -0.002 0.000 0.282 12 H C 2.055 177.369 175.328 -0.025 0.000 1.020 12 H CA 0.102 56.107 56.048 -0.072 0.000 1.243 12 H CB -0.033 29.741 29.762 0.021 0.000 1.377 12 H HN 0.180 nan 8.280 nan 0.000 0.581 13 I N 0.535 121.143 120.570 0.062 0.000 2.179 13 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 13 I C 2.449 178.604 176.117 0.064 0.000 1.088 13 I CA 1.170 62.505 61.300 0.059 0.000 1.357 13 I CB -1.163 36.858 38.000 0.035 0.000 1.051 13 I HN 0.153 nan 8.210 nan 0.000 0.409 14 A N 0.506 123.357 122.820 0.051 0.000 2.066 14 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 14 A C 2.323 179.975 177.584 0.113 0.000 1.157 14 A CA 1.757 53.840 52.037 0.075 0.000 0.670 14 A CB -0.909 18.144 19.000 0.088 0.000 0.804 14 A HN 0.557 nan 8.150 nan 0.000 0.453 15 T N -2.490 112.153 114.554 0.148 0.000 2.904 15 T HA -0.053 4.296 4.350 -0.002 0.000 0.267 15 T C 1.666 176.414 174.700 0.080 0.000 1.059 15 T CA 1.337 63.529 62.100 0.155 0.000 1.137 15 T CB -0.322 68.660 68.868 0.190 0.000 0.879 15 T HN 0.097 nan 8.240 nan 0.000 0.467 16 L N 1.037 122.304 121.223 0.073 0.000 2.056 16 L HA 0.229 4.568 4.340 -0.002 0.000 0.207 16 L C 2.938 179.826 176.870 0.030 0.000 1.078 16 L CA 1.455 56.327 54.840 0.053 0.000 0.749 16 L CB -0.717 41.383 42.059 0.068 0.000 0.901 16 L HN 0.260 nan 8.230 nan 0.000 0.433 17 R N -0.468 120.046 120.500 0.023 0.000 2.061 17 R HA -0.153 4.186 4.340 -0.002 0.000 0.230 17 R C 1.884 178.154 176.300 -0.050 0.000 1.140 17 R CA 1.742 57.822 56.100 -0.033 0.000 0.940 17 R CB -0.233 30.055 30.300 -0.019 0.000 0.839 17 R HN 0.350 nan 8.270 nan 0.000 0.429 18 N N 0.852 119.546 118.700 -0.010 0.000 2.430 18 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 18 N C 1.246 176.745 175.510 -0.018 0.000 1.032 18 N CA 1.168 54.210 53.050 -0.014 0.000 0.893 18 N CB -0.289 38.204 38.487 0.011 0.000 0.957 18 N HN 0.344 nan 8.380 nan 0.000 0.442 19 A N -0.324 122.491 122.820 -0.009 0.000 2.216 19 A HA 0.029 4.348 4.320 -0.002 0.000 0.214 19 A C 2.146 179.717 177.584 -0.022 0.000 1.160 19 A CA 1.130 53.163 52.037 -0.007 0.000 0.725 19 A CB -0.069 18.934 19.000 0.005 0.000 0.784 19 A HN 0.140 nan 8.150 nan 0.000 0.472 20 R N -3.351 117.120 120.500 -0.048 0.000 2.676 20 R HA 0.260 4.599 4.340 -0.002 0.000 0.241 20 R C 1.030 177.279 176.300 -0.085 0.000 0.964 20 R CA 1.178 57.240 56.100 -0.063 0.000 1.054 20 R CB 0.285 30.536 30.300 -0.081 0.000 1.603 20 R HN 0.757 nan 8.270 nan 0.000 0.577 21 G N 0.742 109.481 108.800 -0.101 0.000 2.157 21 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.248 21 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.248 21 G C 0.265 175.082 174.900 -0.139 0.000 0.979 21 G CA 0.578 45.622 45.100 -0.094 0.000 0.650 21 G HN 0.567 nan 8.290 nan 0.000 0.529 22 T N -2.581 111.821 114.554 -0.255 0.000 2.814 22 T HA 0.722 5.071 4.350 -0.002 0.000 0.284 22 T C 1.547 176.068 174.700 -0.299 0.000 0.998 22 T CA 0.475 62.343 62.100 -0.386 0.000 0.935 22 T CB 1.692 69.975 68.868 -0.975 0.000 1.167 22 T HN 1.289 nan 8.240 nan 0.000 0.545 23 A N -0.423 122.250 122.820 -0.245 0.000 2.267 23 A HA 0.367 4.685 4.320 -0.002 0.000 0.213 23 A C 0.263 177.835 177.584 -0.019 0.000 1.192 23 A CA -0.296 51.696 52.037 -0.074 0.000 0.851 23 A CB -0.630 18.383 19.000 0.022 0.000 0.881 23 A HN 0.831 nan 8.150 nan 0.000 0.494 24 Y N -1.087 119.227 120.300 0.022 0.000 2.468 24 Y HA 0.772 5.320 4.550 -0.003 0.000 0.342 24 Y C -3.076 172.839 175.900 0.025 0.000 1.021 24 Y CA -4.375 53.739 58.100 0.024 0.000 1.079 24 Y CB 0.676 39.147 38.460 0.020 0.000 1.226 24 Y HN -0.102 nan 8.280 nan 0.000 0.460 25 P HA 0.093 nan 4.420 nan 0.000 0.276 25 P C -1.047 176.325 177.300 0.121 0.000 1.244 25 P CA -0.131 63.091 63.100 0.203 0.000 0.801 25 P CB 1.516 33.304 31.700 0.147 0.000 1.006 26 D N 1.633 122.102 120.400 0.114 0.000 2.198 26 D HA 0.210 4.849 4.640 -0.002 0.000 0.245 26 D C -1.738 174.605 176.300 0.072 0.000 1.079 26 D CA -2.340 51.711 54.000 0.084 0.000 0.854 26 D CB 1.378 42.232 40.800 0.090 0.000 1.148 26 D HN 0.037 nan 8.370 nan 0.000 0.456 27 P HA -0.107 nan 4.420 nan 0.000 0.220 27 P C 1.555 178.876 177.300 0.035 0.000 1.148 27 P CA 0.425 63.546 63.100 0.034 0.000 0.803 27 P CB 0.447 32.158 31.700 0.019 0.000 0.782 28 V N -0.022 119.923 119.914 0.052 0.000 2.392 28 V HA -0.286 3.833 4.120 -0.002 0.000 0.249 28 V C 2.661 178.849 176.094 0.157 0.000 1.059 28 V CA 2.017 64.356 62.300 0.065 0.000 1.051 28 V CB -1.150 30.731 31.823 0.097 0.000 0.658 28 V HN 0.224 nan 8.190 nan 0.000 0.455 29 Q N -0.100 119.802 119.800 0.170 0.000 2.049 29 Q HA -0.155 4.184 4.340 -0.002 0.000 0.198 29 Q C 2.320 178.422 176.000 0.170 0.000 0.971 29 Q CA 1.702 57.630 55.803 0.207 0.000 0.833 29 Q CB -0.308 28.507 28.738 0.127 0.000 0.896 29 Q HN 0.583 nan 8.270 nan 0.000 0.434 30 A N 1.165 124.046 122.820 0.101 0.000 1.892 30 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 30 A C 2.337 179.955 177.584 0.057 0.000 1.188 30 A CA 2.088 54.166 52.037 0.069 0.000 0.631 30 A CB -1.235 17.790 19.000 0.041 0.000 0.822 30 A HN 0.601 nan 8.150 nan 0.000 0.447 31 A N -1.362 121.471 122.820 0.022 0.000 1.908 31 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 31 A C 2.062 179.626 177.584 -0.033 0.000 1.181 31 A CA 1.613 53.619 52.037 -0.051 0.000 0.627 31 A CB -0.804 18.109 19.000 -0.146 0.000 0.818 31 A HN 0.530 nan 8.150 nan 0.000 0.445 32 F N -0.100 119.853 119.950 0.005 0.000 2.102 32 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 32 F C 2.230 178.032 175.800 0.003 0.000 1.105 32 F CA 1.442 59.444 58.000 0.004 0.000 1.239 32 F CB -0.228 38.775 39.000 0.005 0.000 0.991 32 F HN 0.134 nan 8.300 nan 0.000 0.474 33 I N -0.307 120.383 120.570 0.201 0.000 2.226 33 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 33 I C 2.641 178.803 176.117 0.076 0.000 1.100 33 I CA 1.195 62.561 61.300 0.111 0.000 1.374 33 I CB -0.804 37.244 38.000 0.080 0.000 1.057 33 I HN 0.113 nan 8.210 nan 0.000 0.413 34 A N 0.565 123.420 122.820 0.058 0.000 1.877 34 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 34 A C 2.182 179.781 177.584 0.026 0.000 1.186 34 A CA 1.560 53.615 52.037 0.030 0.000 0.620 34 A CB -0.649 18.357 19.000 0.009 0.000 0.822 34 A HN 0.433 nan 8.150 nan 0.000 0.443 35 E N -0.546 119.670 120.200 0.026 0.000 2.267 35 E HA -0.221 4.128 4.350 -0.002 0.000 0.197 35 E C 1.579 178.203 176.600 0.041 0.000 0.998 35 E CA 1.254 57.666 56.400 0.020 0.000 0.830 35 E CB -0.116 29.587 29.700 0.004 0.000 0.751 35 E HN 0.742 nan 8.360 nan 0.000 0.491 36 Q N -1.307 118.529 119.800 0.060 0.000 2.247 36 Q HA 0.223 4.562 4.340 -0.002 0.000 0.211 36 Q C 0.965 176.987 176.000 0.036 0.000 0.861 36 Q CA 0.060 55.894 55.803 0.053 0.000 0.949 36 Q CB 1.168 29.947 28.738 0.069 0.000 1.115 36 Q HN 0.116 nan 8.270 nan 0.000 0.507 37 A N -0.654 122.186 122.820 0.032 0.000 2.431 37 A HA 0.551 4.870 4.320 -0.002 0.000 0.239 37 A C 1.169 178.765 177.584 0.020 0.000 1.230 37 A CA 0.542 52.595 52.037 0.026 0.000 0.928 37 A CB 0.540 19.559 19.000 0.030 0.000 1.006 37 A HN 0.321 nan 8.150 nan 0.000 0.520 38 G N -1.850 106.959 108.800 0.015 0.000 2.425 38 G HA2 0.266 4.225 3.960 -0.002 0.000 0.177 38 G HA3 0.266 4.225 3.960 -0.002 0.000 0.177 38 G C 0.361 175.259 174.900 -0.003 0.000 0.999 38 G CA -0.022 45.082 45.100 0.007 0.000 0.723 38 G HN 1.331 nan 8.290 nan 0.000 0.491 39 A N 0.629 123.448 122.820 -0.002 0.000 2.409 39 A HA 0.593 4.912 4.320 -0.002 0.000 0.262 39 A C 0.789 178.365 177.584 -0.014 0.000 1.113 39 A CA 0.501 52.530 52.037 -0.013 0.000 0.790 39 A CB 0.372 19.363 19.000 -0.014 0.000 1.046 39 A HN 0.135 nan 8.150 nan 0.000 0.496 40 D N 1.404 121.791 120.400 -0.021 0.000 2.367 40 D HA 0.229 4.868 4.640 -0.002 0.000 0.207 40 D C 0.742 177.039 176.300 -0.004 0.000 1.034 40 D CA 1.285 55.276 54.000 -0.015 0.000 0.861 40 D CB 0.788 41.575 40.800 -0.022 0.000 0.943 40 D HN 0.722 nan 8.370 nan 0.000 0.515 41 G N 0.218 109.011 108.800 -0.011 0.000 2.646 41 G HA2 0.474 4.433 3.960 -0.002 0.000 0.291 41 G HA3 0.474 4.433 3.960 -0.002 0.000 0.291 41 G C -1.576 173.314 174.900 -0.018 0.000 1.445 41 G CA -0.494 44.609 45.100 0.004 0.000 0.814 41 G HN -0.120 nan 8.290 nan 0.000 0.495 42 I N 0.782 121.342 120.570 -0.016 0.000 2.474 42 I HA 0.560 4.728 4.170 -0.002 0.000 0.294 42 I C 0.022 176.124 176.117 -0.024 0.000 1.005 42 I CA -0.580 60.699 61.300 -0.034 0.000 1.113 42 I CB 1.692 39.660 38.000 -0.054 0.000 1.289 42 I HN 0.356 nan 8.210 nan 0.000 0.436 43 T N 5.503 120.032 114.554 -0.042 0.000 2.856 43 T HA 0.753 5.102 4.350 -0.002 0.000 0.283 43 T C -0.401 174.272 174.700 -0.045 0.000 1.008 43 T CA -0.553 61.522 62.100 -0.042 0.000 0.997 43 T CB 2.229 71.056 68.868 -0.069 0.000 0.992 43 T HN 0.460 nan 8.240 nan 0.000 0.454 44 V N 0.323 120.227 119.914 -0.016 0.000 2.888 44 V HA 0.541 4.660 4.120 -0.002 0.000 0.309 44 V C -1.041 175.109 176.094 0.094 0.000 1.114 44 V CA -0.999 61.309 62.300 0.014 0.000 0.940 44 V CB 1.905 33.740 31.823 0.020 0.000 1.021 44 V HN 1.067 nan 8.190 nan 0.000 0.426 45 H N 4.376 123.453 119.070 0.011 0.000 2.638 45 H HA 0.530 5.085 4.556 -0.002 0.000 0.303 45 H C -0.987 174.406 175.328 0.108 0.000 1.034 45 H CA -0.891 55.189 56.048 0.053 0.000 1.225 45 H CB 1.596 31.395 29.762 0.062 0.000 1.394 45 H HN 0.827 nan 8.280 nan 0.000 0.477 46 L N 6.884 128.241 121.223 0.224 0.000 2.363 46 L HA 0.241 4.580 4.340 -0.002 0.000 0.286 46 L C 0.084 176.931 176.870 -0.039 0.000 1.106 46 L CA -0.160 54.715 54.840 0.059 0.000 0.859 46 L CB -0.197 41.898 42.059 0.061 0.000 1.223 46 L HN 0.684 nan 8.230 nan 0.000 0.446 47 R N 2.081 122.414 120.500 -0.279 0.000 2.560 47 R HA 0.041 4.379 4.340 -0.002 0.000 0.270 47 R C 0.699 176.902 176.300 -0.161 0.000 1.074 47 R CA -0.491 55.404 56.100 -0.341 0.000 1.140 47 R CB 0.883 30.881 30.300 -0.504 0.000 1.073 47 R HN 0.474 nan 8.270 nan 0.000 0.527 48 E N 0.787 120.923 120.200 -0.107 0.000 2.204 48 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 48 E C 0.478 177.031 176.600 -0.079 0.000 0.989 48 E CA 1.286 57.647 56.400 -0.064 0.000 0.824 48 E CB 0.084 29.762 29.700 -0.037 0.000 0.756 48 E HN 0.548 nan 8.360 nan 0.000 0.477 49 D N -0.789 119.544 120.400 -0.112 0.000 2.342 49 D HA -0.034 4.605 4.640 -0.002 0.000 0.221 49 D C -0.188 176.034 176.300 -0.130 0.000 1.101 49 D CA -0.156 53.780 54.000 -0.105 0.000 0.837 49 D CB -0.014 40.726 40.800 -0.100 0.000 0.938 49 D HN -0.133 nan 8.370 nan 0.000 0.508 50 R N 0.714 121.124 120.500 -0.151 0.000 3.314 50 R HA -0.272 4.067 4.340 -0.002 0.000 0.243 50 R C 1.317 177.511 176.300 -0.177 0.000 0.954 50 R CA 0.740 56.750 56.100 -0.150 0.000 0.645 50 R CB -2.310 27.942 30.300 -0.080 0.000 1.022 50 R HN 0.506 nan 8.270 nan 0.000 0.468 51 R N 0.727 121.057 120.500 -0.283 0.000 2.103 51 R HA -0.236 4.102 4.340 -0.002 0.000 0.242 51 R C 1.467 177.669 176.300 -0.163 0.000 1.142 51 R CA 2.519 58.468 56.100 -0.250 0.000 0.960 51 R CB 0.045 30.154 30.300 -0.320 0.000 0.858 51 R HN 0.734 nan 8.270 nan 0.000 0.439 52 H N -1.788 117.261 119.070 -0.035 0.000 2.654 52 H HA 0.309 4.863 4.556 -0.002 0.000 0.170 52 H C 0.331 175.647 175.328 -0.019 0.000 1.045 52 H CA -0.667 55.376 56.048 -0.009 0.000 1.178 52 H CB -0.223 29.556 29.762 0.027 0.000 1.162 52 H HN -0.107 nan 8.280 nan 0.000 0.399 53 I N 4.271 125.088 120.570 0.412 0.000 2.587 53 I HA 0.093 4.261 4.170 -0.002 0.000 0.284 53 I C 0.756 176.909 176.117 0.060 0.000 1.134 53 I CA 0.461 61.876 61.300 0.192 0.000 1.410 53 I CB 0.274 38.398 38.000 0.207 0.000 1.392 53 I HN 0.691 nan 8.210 nan 0.000 0.545 54 T N 2.018 116.592 114.554 0.034 0.000 2.923 54 T HA 0.293 4.642 4.350 -0.002 0.000 0.281 54 T C 0.941 175.645 174.700 0.008 0.000 0.995 54 T CA -0.751 61.353 62.100 0.006 0.000 0.985 54 T CB 1.722 70.591 68.868 0.002 0.000 1.114 54 T HN 0.501 nan 8.240 nan 0.000 0.548 55 D N -0.129 120.271 120.400 -0.000 0.000 2.144 55 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 55 D C 2.094 178.398 176.300 0.005 0.000 0.984 55 D CA 0.711 54.713 54.000 0.002 0.000 0.834 55 D CB -0.094 40.705 40.800 -0.002 0.000 0.955 55 D HN 0.479 nan 8.370 nan 0.000 0.465 56 R N 1.541 122.044 120.500 0.005 0.000 2.120 56 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 56 R C 1.114 177.420 176.300 0.010 0.000 1.123 56 R CA 1.214 57.318 56.100 0.007 0.000 0.975 56 R CB -0.317 29.987 30.300 0.007 0.000 0.866 56 R HN 0.053 nan 8.270 nan 0.000 0.446 57 D N 0.195 120.602 120.400 0.013 0.000 2.084 57 D HA -0.115 4.524 4.640 -0.002 0.000 0.194 57 D C 2.057 178.361 176.300 0.007 0.000 0.990 57 D CA 1.470 55.478 54.000 0.014 0.000 0.826 57 D CB -0.212 40.602 40.800 0.023 0.000 0.971 57 D HN 0.068 nan 8.370 nan 0.000 0.453 58 V N 1.061 120.981 119.914 0.009 0.000 2.295 58 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 58 V C 2.574 178.669 176.094 0.000 0.000 1.049 58 V CA 1.864 64.167 62.300 0.006 0.000 1.024 58 V CB -0.535 31.295 31.823 0.011 0.000 0.648 58 V HN 0.147 nan 8.190 nan 0.000 0.447 59 R N 0.160 120.661 120.500 0.003 0.000 2.083 59 R HA -0.162 4.176 4.340 -0.002 0.000 0.237 59 R C 2.230 178.530 176.300 0.000 0.000 1.137 59 R CA 2.100 58.201 56.100 0.002 0.000 0.951 59 R CB -0.341 29.962 30.300 0.004 0.000 0.851 59 R HN 0.488 nan 8.270 nan 0.000 0.434 60 I N 0.419 120.990 120.570 0.003 0.000 2.233 60 I HA -0.229 3.939 4.170 -0.002 0.000 0.243 60 I C 2.100 178.209 176.117 -0.013 0.000 1.093 60 I CA 0.419 61.722 61.300 0.005 0.000 1.380 60 I CB -0.242 37.768 38.000 0.017 0.000 1.067 60 I HN 0.190 nan 8.210 nan 0.000 0.413 61 L N 0.921 122.129 121.223 -0.025 0.000 2.043 61 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 61 L C 2.583 179.414 176.870 -0.066 0.000 1.075 61 L CA 1.777 56.581 54.840 -0.060 0.000 0.752 61 L CB -0.988 41.042 42.059 -0.048 0.000 0.891 61 L HN 0.148 nan 8.230 nan 0.000 0.432 62 R N -0.564 119.914 120.500 -0.037 0.000 2.159 62 R HA -0.165 4.174 4.340 -0.002 0.000 0.237 62 R C 2.085 178.365 176.300 -0.034 0.000 1.131 62 R CA 1.466 57.547 56.100 -0.032 0.000 0.982 62 R CB -0.123 30.168 30.300 -0.016 0.000 0.868 62 R HN 0.553 nan 8.270 nan 0.000 0.453 63 Q N -2.047 117.736 119.800 -0.028 0.000 2.396 63 Q HA 0.057 4.396 4.340 -0.002 0.000 0.209 63 Q C 1.271 177.258 176.000 -0.022 0.000 0.906 63 Q CA 1.260 57.054 55.803 -0.015 0.000 0.927 63 Q CB 0.891 29.632 28.738 0.004 0.000 1.069 63 Q HN 0.506 nan 8.270 nan 0.000 0.523 64 T N -2.217 112.297 114.554 -0.068 0.000 3.023 64 T HA 0.221 4.570 4.350 -0.002 0.000 0.249 64 T C 0.769 175.274 174.700 -0.325 0.000 1.050 64 T CA -0.310 61.709 62.100 -0.135 0.000 1.088 64 T CB -0.074 68.701 68.868 -0.154 0.000 0.946 64 T HN -0.025 nan 8.240 nan 0.000 0.480 65 L N 2.639 123.696 121.223 -0.276 0.000 2.525 65 L HA 0.180 4.519 4.340 -0.002 0.000 0.278 65 L C 1.459 178.225 176.870 -0.173 0.000 1.218 65 L CA 0.137 54.812 54.840 -0.275 0.000 0.878 65 L CB 0.294 42.253 42.059 -0.168 0.000 1.127 65 L HN 0.184 nan 8.230 nan 0.000 0.492 66 D N -0.183 120.125 120.400 -0.153 0.000 2.346 66 D HA -0.069 4.570 4.640 -0.002 0.000 0.206 66 D C 1.371 177.638 176.300 -0.055 0.000 1.001 66 D CA 0.992 54.959 54.000 -0.056 0.000 0.871 66 D CB 0.500 41.304 40.800 0.007 0.000 0.943 66 D HN 0.761 nan 8.370 nan 0.000 0.518 67 T N -2.197 112.313 114.554 -0.072 0.000 2.507 67 T HA 0.312 4.660 4.350 -0.002 0.000 0.180 67 T C 0.507 175.155 174.700 -0.086 0.000 0.681 67 T CA -0.450 61.611 62.100 -0.065 0.000 1.959 67 T CB 0.274 69.116 68.868 -0.044 0.000 2.896 67 T HN 0.063 nan 8.240 nan 0.000 0.391 68 R N 0.579 121.043 120.500 -0.060 0.000 2.680 68 R HA 0.526 4.865 4.340 -0.002 0.000 0.269 68 R C -1.496 174.821 176.300 0.028 0.000 1.026 68 R CA -0.998 55.073 56.100 -0.049 0.000 0.889 68 R CB 1.118 31.329 30.300 -0.148 0.000 1.241 68 R HN 0.724 nan 8.270 nan 0.000 0.463 69 M N 2.225 121.850 119.600 0.040 0.000 2.188 69 M HA 0.312 4.791 4.480 -0.002 0.000 0.357 69 M C -0.948 175.428 176.300 0.126 0.000 1.204 69 M CA -0.326 55.007 55.300 0.055 0.000 1.095 69 M CB 0.894 33.505 32.600 0.019 0.000 1.604 69 M HN 0.676 nan 8.290 nan 0.000 0.464 70 N N 5.713 124.480 118.700 0.112 0.000 2.476 70 N HA 0.339 5.078 4.740 -0.002 0.000 0.257 70 N C -2.028 173.509 175.510 0.046 0.000 0.970 70 N CA -0.414 52.711 53.050 0.125 0.000 0.938 70 N CB 1.101 39.625 38.487 0.062 0.000 1.144 70 N HN 0.868 nan 8.380 nan 0.000 0.500 71 L N 2.960 124.209 121.223 0.044 0.000 2.255 71 L HA 0.398 4.736 4.340 -0.002 0.000 0.289 71 L C -0.200 176.668 176.870 -0.004 0.000 1.046 71 L CA -0.554 54.301 54.840 0.025 0.000 0.816 71 L CB 0.523 42.600 42.059 0.030 0.000 1.197 71 L HN 0.543 nan 8.230 nan 0.000 0.427 72 E N 6.916 127.095 120.200 -0.035 0.000 2.283 72 E HA 0.527 4.876 4.350 -0.002 0.000 0.278 72 E C -0.660 175.900 176.600 -0.065 0.000 1.027 72 E CA -0.376 55.925 56.400 -0.164 0.000 0.843 72 E CB 1.726 31.187 29.700 -0.399 0.000 1.062 72 E HN 0.562 nan 8.360 nan 0.000 0.401 73 M N -0.782 118.765 119.600 -0.087 0.000 2.643 73 M HA 0.622 5.101 4.480 -0.002 0.000 0.276 73 M C -1.442 174.873 176.300 0.026 0.000 1.200 73 M CA -1.093 54.241 55.300 0.056 0.000 0.863 73 M CB 1.455 34.091 32.600 0.060 0.000 1.711 73 M HN 0.382 nan 8.290 nan 0.000 0.492 74 A N 1.074 123.941 122.820 0.077 0.000 2.304 74 A HA 0.661 4.980 4.320 -0.002 0.000 0.271 74 A C -0.065 177.540 177.584 0.036 0.000 1.091 74 A CA -0.697 51.372 52.037 0.053 0.000 0.812 74 A CB 0.582 19.620 19.000 0.064 0.000 1.056 74 A HN 0.756 nan 8.150 nan 0.000 0.489 75 V N 2.696 122.628 119.914 0.031 0.000 2.276 75 V HA 0.358 4.476 4.120 -0.002 0.000 0.249 75 V C 0.647 176.755 176.094 0.022 0.000 1.160 75 V CA 0.531 62.846 62.300 0.025 0.000 1.042 75 V CB -0.893 30.945 31.823 0.026 0.000 1.224 75 V HN 1.039 nan 8.190 nan 0.000 0.496 76 T N -0.670 113.896 114.554 0.020 0.000 2.906 76 T HA 0.482 4.831 4.350 -0.002 0.000 0.295 76 T C 0.719 175.426 174.700 0.012 0.000 1.075 76 T CA -0.512 61.598 62.100 0.016 0.000 1.005 76 T CB 2.388 71.265 68.868 0.015 0.000 1.136 76 T HN 0.290 nan 8.240 nan 0.000 0.498 77 E N 0.721 120.927 120.200 0.009 0.000 2.085 77 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 77 E C 1.768 178.372 176.600 0.006 0.000 0.994 77 E CA 2.102 58.507 56.400 0.007 0.000 0.801 77 E CB -0.278 29.425 29.700 0.005 0.000 0.743 77 E HN 0.816 nan 8.360 nan 0.000 0.453 78 E N -0.754 119.450 120.200 0.006 0.000 2.023 78 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 78 E C 1.897 178.501 176.600 0.007 0.000 1.003 78 E CA 1.737 58.139 56.400 0.005 0.000 0.809 78 E CB -0.100 29.601 29.700 0.002 0.000 0.755 78 E HN 0.261 nan 8.360 nan 0.000 0.449 79 M N 0.561 120.168 119.600 0.012 0.000 2.086 79 M HA -0.149 4.329 4.480 -0.002 0.000 0.261 79 M C 2.547 178.855 176.300 0.014 0.000 1.067 79 M CA 1.248 56.558 55.300 0.017 0.000 1.116 79 M CB -1.145 31.470 32.600 0.026 0.000 1.348 79 M HN 0.228 nan 8.290 nan 0.000 0.407 80 L N -0.304 120.926 121.223 0.012 0.000 2.079 80 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 80 L C 2.706 179.579 176.870 0.005 0.000 1.081 80 L CA 1.323 56.169 54.840 0.009 0.000 0.752 80 L CB -1.060 41.004 42.059 0.008 0.000 0.896 80 L HN 0.289 nan 8.230 nan 0.000 0.433 81 A N 0.213 123.036 122.820 0.005 0.000 1.898 81 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 81 A C 2.225 179.811 177.584 0.002 0.000 1.181 81 A CA 1.291 53.329 52.037 0.002 0.000 0.620 81 A CB -0.553 18.448 19.000 0.002 0.000 0.819 81 A HN 0.320 nan 8.150 nan 0.000 0.442 82 I N -0.215 120.358 120.570 0.004 0.000 2.179 82 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 82 I C 2.985 179.104 176.117 0.004 0.000 1.088 82 I CA 1.143 62.446 61.300 0.005 0.000 1.357 82 I CB -0.339 37.665 38.000 0.008 0.000 1.051 82 I HN 0.371 nan 8.210 nan 0.000 0.409 83 A N 0.304 123.128 122.820 0.006 0.000 1.902 83 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 83 A C 2.393 179.975 177.584 -0.003 0.000 1.181 83 A CA 1.591 53.630 52.037 0.004 0.000 0.623 83 A CB -0.906 18.098 19.000 0.006 0.000 0.818 83 A HN 0.252 nan 8.150 nan 0.000 0.443 84 V N -0.012 119.900 119.914 -0.004 0.000 2.407 84 V HA -0.206 3.912 4.120 -0.002 0.000 0.248 84 V C 2.536 178.626 176.094 -0.008 0.000 1.055 84 V CA 2.113 64.409 62.300 -0.008 0.000 1.049 84 V CB -0.569 31.250 31.823 -0.005 0.000 0.662 84 V HN 0.602 nan 8.190 nan 0.000 0.455 85 E N -0.046 120.151 120.200 -0.005 0.000 2.112 85 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 85 E C 2.304 178.901 176.600 -0.005 0.000 0.979 85 E CA 1.459 57.856 56.400 -0.004 0.000 0.814 85 E CB 0.028 29.727 29.700 -0.002 0.000 0.762 85 E HN 0.575 nan 8.360 nan 0.000 0.460 86 T N 0.510 115.061 114.554 -0.004 0.000 2.904 86 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 86 T C 0.539 175.234 174.700 -0.008 0.000 1.059 86 T CA 0.730 62.828 62.100 -0.004 0.000 1.137 86 T CB -0.000 68.868 68.868 0.000 0.000 0.879 86 T HN 0.063 nan 8.240 nan 0.000 0.467 87 K N 0.938 121.330 120.400 -0.013 0.000 3.244 87 K HA -0.111 4.208 4.320 -0.002 0.000 0.270 87 K C -2.682 173.905 176.600 -0.022 0.000 1.016 87 K CA 0.237 56.511 56.287 -0.022 0.000 0.754 87 K CB -1.023 31.466 32.500 -0.019 0.000 1.326 87 K HN 0.377 nan 8.250 nan 0.000 0.465 88 P HA 0.013 nan 4.420 nan 0.000 0.274 88 P C 0.403 177.678 177.300 -0.042 0.000 1.246 88 P CA -0.159 62.938 63.100 -0.007 0.000 0.795 88 P CB 0.901 32.608 31.700 0.013 0.000 1.006 89 H N 0.441 119.407 119.070 -0.173 0.000 2.357 89 H HA 0.089 4.644 4.556 -0.001 0.000 0.301 89 H C 0.077 175.048 175.328 -0.595 0.000 1.082 89 H CA 1.594 57.398 56.048 -0.406 0.000 1.342 89 H CB -0.237 29.233 29.762 -0.487 0.000 1.389 89 H HN 0.286 nan 8.280 nan 0.000 0.511 90 F N -1.639 118.295 119.950 -0.026 0.000 2.579 90 F HA 0.442 4.967 4.527 -0.002 0.000 0.324 90 F C -0.600 175.147 175.800 -0.089 0.000 1.058 90 F CA -0.956 56.971 58.000 -0.122 0.000 0.944 90 F CB 1.646 40.556 39.000 -0.151 0.000 1.245 90 F HN -0.090 nan 8.300 nan 0.000 0.477 91 C N 1.779 121.156 119.300 0.128 0.000 2.608 91 C HA 0.642 5.100 4.460 -0.002 0.000 0.325 91 C C -1.086 173.922 174.990 0.031 0.000 1.147 91 C CA -1.005 58.044 59.018 0.051 0.000 1.359 91 C CB 0.495 28.252 27.740 0.027 0.000 1.912 91 C HN 0.935 nan 8.230 nan 0.000 0.466 92 C N 7.645 126.942 119.300 -0.005 0.000 2.316 92 C HA 0.599 5.057 4.460 -0.002 0.000 0.324 92 C C -0.411 174.558 174.990 -0.035 0.000 1.226 92 C CA -0.631 58.377 59.018 -0.017 0.000 1.450 92 C CB -0.831 26.874 27.740 -0.058 0.000 2.123 92 C HN 0.847 nan 8.230 nan 0.000 0.454 93 L N 7.357 128.587 121.223 0.013 0.000 2.313 93 L HA 0.566 4.904 4.340 -0.002 0.000 0.282 93 L C 0.395 177.280 176.870 0.025 0.000 1.092 93 L CA -0.042 54.806 54.840 0.013 0.000 0.831 93 L CB 0.556 42.637 42.059 0.037 0.000 1.159 93 L HN 0.623 nan 8.230 nan 0.000 0.442 94 V N 1.901 121.793 119.914 -0.037 0.000 3.074 94 V HA 0.738 4.856 4.120 -0.002 0.000 0.314 94 V C -2.727 173.375 176.094 0.014 0.000 1.117 94 V CA -2.522 59.751 62.300 -0.046 0.000 1.014 94 V CB 1.996 33.622 31.823 -0.329 0.000 1.057 94 V HN 0.482 nan 8.190 nan 0.000 0.438 95 P HA 0.528 nan 4.420 nan 0.000 0.292 95 P C -0.237 177.099 177.300 0.059 0.000 1.287 95 P CA -0.149 62.990 63.100 0.065 0.000 0.800 95 P CB 1.438 33.191 31.700 0.088 0.000 0.945 96 E N 0.981 121.217 120.200 0.059 0.000 2.434 96 E HA 0.105 4.453 4.350 -0.002 0.000 0.207 96 E C 0.595 177.220 176.600 0.042 0.000 0.929 96 E CA 0.267 56.704 56.400 0.062 0.000 1.001 96 E CB 0.611 30.350 29.700 0.065 0.000 1.016 96 E HN 0.370 nan 8.360 nan 0.000 0.502 97 K N 0.457 120.879 120.400 0.038 0.000 2.208 97 K HA 0.594 4.913 4.320 -0.002 0.000 0.247 97 K C 0.691 177.311 176.600 0.033 0.000 0.953 97 K CA 0.169 56.473 56.287 0.030 0.000 0.837 97 K CB 0.324 32.838 32.500 0.023 0.000 1.131 97 K HN 0.054 nan 8.250 nan 0.000 0.431 98 R N 0.296 120.813 120.500 0.029 0.000 2.241 98 R HA -0.098 4.240 4.340 -0.002 0.000 0.224 98 R C 1.839 178.156 176.300 0.028 0.000 1.101 98 R CA 2.103 58.222 56.100 0.031 0.000 0.995 98 R CB -0.706 29.609 30.300 0.026 0.000 0.870 98 R HN 0.769 nan 8.270 nan 0.000 0.463 99 Q N -0.294 119.521 119.800 0.025 0.000 2.403 99 Q HA 0.055 4.394 4.340 -0.002 0.000 0.203 99 Q C 1.264 177.280 176.000 0.026 0.000 0.932 99 Q CA 0.708 56.525 55.803 0.023 0.000 0.945 99 Q CB 0.492 29.241 28.738 0.018 0.000 1.045 99 Q HN 0.629 nan 8.270 nan 0.000 0.511 100 E N -1.373 118.847 120.200 0.033 0.000 2.330 100 E HA 0.111 4.460 4.350 -0.002 0.000 0.200 100 E C 0.022 176.651 176.600 0.048 0.000 0.922 100 E CA 0.267 56.690 56.400 0.039 0.000 0.935 100 E CB 0.720 30.445 29.700 0.043 0.000 0.917 100 E HN 0.140 nan 8.360 nan 0.000 0.491 101 V N 1.584 121.529 119.914 0.051 0.000 3.214 101 V HA 0.254 4.373 4.120 -0.002 0.000 0.306 101 V C 0.965 177.087 176.094 0.047 0.000 1.078 101 V CA -0.189 62.147 62.300 0.061 0.000 1.077 101 V CB 1.121 32.983 31.823 0.066 0.000 1.121 101 V HN 0.203 nan 8.190 nan 0.000 0.468 102 T N -2.091 112.492 114.554 0.048 0.000 2.768 102 T HA 0.578 4.927 4.350 -0.002 0.000 0.268 102 T C 1.333 176.051 174.700 0.030 0.000 0.969 102 T CA 0.176 62.294 62.100 0.031 0.000 1.008 102 T CB 0.723 69.604 68.868 0.021 0.000 1.371 102 T HN 0.928 nan 8.240 nan 0.000 0.587 103 T N -0.455 114.109 114.554 0.016 0.000 2.652 103 T HA -0.105 4.243 4.350 -0.002 0.000 0.267 103 T C 1.659 176.366 174.700 0.011 0.000 1.039 103 T CA 1.898 64.004 62.100 0.011 0.000 1.153 103 T CB -0.852 68.016 68.868 -0.000 0.000 0.863 103 T HN 0.743 nan 8.240 nan 0.000 0.428 104 E N -0.352 119.850 120.200 0.002 0.000 2.250 104 E HA 0.215 4.563 4.350 -0.002 0.000 0.192 104 E C 1.502 178.134 176.600 0.053 0.000 0.986 104 E CA 0.653 57.044 56.400 -0.015 0.000 0.849 104 E CB 0.098 29.753 29.700 -0.075 0.000 0.797 104 E HN 0.693 nan 8.360 nan 0.000 0.482 105 G N 0.093 108.955 108.800 0.103 0.000 2.273 105 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.162 105 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.162 105 G C 0.372 175.401 174.900 0.215 0.000 1.006 105 G CA -0.153 45.062 45.100 0.193 0.000 0.704 105 G HN 0.473 nan 8.290 nan 0.000 0.487 106 G N -0.447 108.418 108.800 0.107 0.000 2.547 106 G HA2 0.617 4.576 3.960 -0.002 0.000 0.291 106 G HA3 0.617 4.576 3.960 -0.002 0.000 0.291 106 G C 0.453 175.396 174.900 0.071 0.000 1.211 106 G CA -0.703 44.387 45.100 -0.017 0.000 0.950 106 G HN 0.549 nan 8.290 nan 0.000 0.504 107 L N -0.199 121.085 121.223 0.102 0.000 2.499 107 L HA 0.038 4.376 4.340 -0.002 0.000 0.281 107 L C -0.086 176.811 176.870 0.045 0.000 1.234 107 L CA 0.039 54.932 54.840 0.089 0.000 0.839 107 L CB 0.737 42.852 42.059 0.093 0.000 1.104 107 L HN 0.459 nan 8.230 nan 0.000 0.500 108 D N 2.101 122.526 120.400 0.042 0.000 2.485 108 D HA 0.216 4.855 4.640 -0.002 0.000 0.229 108 D C 0.471 176.787 176.300 0.027 0.000 1.101 108 D CA -0.412 53.606 54.000 0.029 0.000 0.906 108 D CB 1.230 42.047 40.800 0.028 0.000 1.019 108 D HN 0.197 nan 8.370 nan 0.000 0.516 109 V N 3.236 123.164 119.914 0.024 0.000 2.575 109 V HA 0.039 4.158 4.120 -0.002 0.000 0.242 109 V C 2.491 178.597 176.094 0.020 0.000 1.045 109 V CA 1.171 63.485 62.300 0.023 0.000 1.065 109 V CB -0.645 31.193 31.823 0.024 0.000 0.717 109 V HN 0.573 nan 8.190 nan 0.000 0.467 110 A N 0.853 123.685 122.820 0.020 0.000 2.076 110 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 110 A C 2.150 179.744 177.584 0.016 0.000 1.160 110 A CA 1.906 53.954 52.037 0.019 0.000 0.653 110 A CB -0.740 18.272 19.000 0.020 0.000 0.801 110 A HN 0.573 nan 8.150 nan 0.000 0.455 111 G N -2.017 106.793 108.800 0.016 0.000 3.020 111 G HA2 0.276 4.235 3.960 -0.002 0.000 0.217 111 G HA3 0.276 4.235 3.960 -0.002 0.000 0.217 111 G C 0.776 175.685 174.900 0.015 0.000 1.144 111 G CA 0.181 45.289 45.100 0.014 0.000 0.760 111 G HN 0.558 nan 8.290 nan 0.000 0.548 112 Q N -0.114 119.695 119.800 0.016 0.000 2.215 112 Q HA 0.269 4.608 4.340 -0.002 0.000 0.337 112 Q C 1.362 177.371 176.000 0.016 0.000 0.887 112 Q CA -0.444 55.369 55.803 0.016 0.000 1.134 112 Q CB 0.780 29.529 28.738 0.019 0.000 1.303 112 Q HN 0.246 nan 8.270 nan 0.000 0.421 113 R N 0.637 121.146 120.500 0.014 0.000 2.119 113 R HA -0.197 4.142 4.340 -0.002 0.000 0.246 113 R C 1.190 177.497 176.300 0.011 0.000 1.146 113 R CA 1.751 57.859 56.100 0.013 0.000 0.962 113 R CB -0.037 30.270 30.300 0.011 0.000 0.863 113 R HN 0.337 nan 8.270 nan 0.000 0.442 114 D N 0.396 120.802 120.400 0.010 0.000 2.084 114 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 114 D C 1.788 178.093 176.300 0.010 0.000 0.990 114 D CA 1.166 55.171 54.000 0.009 0.000 0.826 114 D CB -0.155 40.650 40.800 0.008 0.000 0.971 114 D HN 0.212 nan 8.370 nan 0.000 0.453 115 K N 0.183 120.590 120.400 0.012 0.000 2.032 115 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 115 K C 2.019 178.628 176.600 0.014 0.000 1.048 115 K CA 1.086 57.381 56.287 0.013 0.000 0.927 115 K CB 0.000 32.509 32.500 0.015 0.000 0.712 115 K HN -0.031 nan 8.250 nan 0.000 0.441 116 M N 0.764 120.374 119.600 0.016 0.000 2.132 116 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 116 M C 2.250 178.559 176.300 0.016 0.000 1.065 116 M CA 1.433 56.745 55.300 0.019 0.000 1.122 116 M CB -1.118 31.494 32.600 0.021 0.000 1.365 116 M HN 0.229 nan 8.290 nan 0.000 0.411 117 R N 0.592 121.100 120.500 0.012 0.000 2.083 117 R HA -0.167 4.171 4.340 -0.002 0.000 0.237 117 R C 1.695 178.000 176.300 0.008 0.000 1.137 117 R CA 1.752 57.857 56.100 0.009 0.000 0.951 117 R CB -0.067 30.236 30.300 0.006 0.000 0.851 117 R HN 0.339 nan 8.270 nan 0.000 0.434 118 D N 0.263 120.668 120.400 0.008 0.000 2.084 118 D HA -0.174 4.464 4.640 -0.002 0.000 0.194 118 D C 1.786 178.091 176.300 0.008 0.000 0.990 118 D CA 1.561 55.565 54.000 0.007 0.000 0.826 118 D CB -0.385 40.419 40.800 0.007 0.000 0.971 118 D HN 0.385 nan 8.370 nan 0.000 0.453 119 A N 1.177 124.003 122.820 0.011 0.000 1.849 119 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 119 A C 2.683 180.274 177.584 0.012 0.000 1.202 119 A CA 1.963 54.008 52.037 0.012 0.000 0.629 119 A CB -1.256 17.754 19.000 0.017 0.000 0.834 119 A HN 0.384 nan 8.150 nan 0.000 0.447 120 C N -0.628 118.681 119.300 0.016 0.000 2.375 120 C HA -0.169 4.290 4.460 -0.002 0.000 0.274 120 C C 2.790 177.785 174.990 0.010 0.000 1.190 120 C CA 1.522 60.550 59.018 0.017 0.000 1.775 120 C CB -1.033 26.719 27.740 0.020 0.000 2.067 120 C HN 0.601 nan 8.230 nan 0.000 0.463 121 K N 0.615 121.019 120.400 0.006 0.000 2.026 121 K HA -0.133 4.185 4.320 -0.002 0.000 0.208 121 K C 2.308 178.907 176.600 -0.001 0.000 1.048 121 K CA 1.371 57.659 56.287 0.001 0.000 0.929 121 K CB -0.499 32.001 32.500 0.001 0.000 0.713 121 K HN 0.518 nan 8.250 nan 0.000 0.439 122 R N 0.453 120.953 120.500 0.000 0.000 2.092 122 R HA -0.043 4.295 4.340 -0.002 0.000 0.231 122 R C 2.399 178.697 176.300 -0.005 0.000 1.119 122 R CA 0.953 57.052 56.100 -0.002 0.000 0.970 122 R CB -0.075 30.226 30.300 0.001 0.000 0.864 122 R HN 0.125 nan 8.270 nan 0.000 0.440 123 L N -0.242 120.979 121.223 -0.003 0.000 2.131 123 L HA 0.038 4.377 4.340 -0.002 0.000 0.206 123 L C 2.604 179.463 176.870 -0.018 0.000 1.087 123 L CA 0.938 55.773 54.840 -0.008 0.000 0.767 123 L CB -0.372 41.686 42.059 -0.001 0.000 0.917 123 L HN 0.246 nan 8.230 nan 0.000 0.441 124 A N -0.266 122.547 122.820 -0.012 0.000 2.015 124 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 124 A C 1.782 179.352 177.584 -0.023 0.000 1.163 124 A CA 1.805 53.831 52.037 -0.019 0.000 0.646 124 A CB -0.436 18.559 19.000 -0.008 0.000 0.806 124 A HN 0.314 nan 8.150 nan 0.000 0.448 125 D N -0.085 120.305 120.400 -0.017 0.000 2.219 125 D HA 0.052 4.691 4.640 -0.002 0.000 0.205 125 D C 1.831 178.119 176.300 -0.020 0.000 0.970 125 D CA 1.248 55.238 54.000 -0.016 0.000 0.851 125 D CB -0.157 40.637 40.800 -0.011 0.000 0.943 125 D HN 0.427 nan 8.370 nan 0.000 0.488 126 A N -0.640 122.166 122.820 -0.023 0.000 2.251 126 A HA 0.455 4.774 4.320 -0.002 0.000 0.209 126 A C 1.757 179.317 177.584 -0.040 0.000 1.187 126 A CA 0.904 52.925 52.037 -0.027 0.000 0.823 126 A CB -0.262 18.724 19.000 -0.023 0.000 0.846 126 A HN 0.223 nan 8.150 nan 0.000 0.486 127 G N -0.852 107.919 108.800 -0.049 0.000 2.157 127 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.248 127 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.248 127 G C 0.114 174.939 174.900 -0.125 0.000 0.979 127 G CA 0.275 45.331 45.100 -0.073 0.000 0.650 127 G HN 0.480 nan 8.290 nan 0.000 0.529 128 I N 0.927 121.431 120.570 -0.109 0.000 2.428 128 I HA 0.261 4.429 4.170 -0.002 0.000 0.289 128 I C 0.790 176.825 176.117 -0.137 0.000 1.019 128 I CA -0.325 60.886 61.300 -0.148 0.000 1.351 128 I CB 1.124 39.076 38.000 -0.080 0.000 1.412 128 I HN 0.067 nan 8.210 nan 0.000 0.513 129 Q N 4.839 124.509 119.800 -0.217 0.000 2.322 129 Q HA 0.371 4.709 4.340 -0.002 0.000 0.256 129 Q C -0.882 175.166 176.000 0.080 0.000 0.960 129 Q CA -0.535 55.233 55.803 -0.059 0.000 0.934 129 Q CB 1.992 30.666 28.738 -0.107 0.000 1.200 129 Q HN 0.435 nan 8.270 nan 0.000 0.435 130 V N 2.035 122.017 119.914 0.113 0.000 2.567 130 V HA 0.339 4.458 4.120 -0.002 0.000 0.289 130 V C 0.079 176.276 176.094 0.171 0.000 1.049 130 V CA -0.254 62.113 62.300 0.112 0.000 0.969 130 V CB 1.670 33.537 31.823 0.074 0.000 0.995 130 V HN 0.714 nan 8.190 nan 0.000 0.471 131 S N 4.815 120.583 115.700 0.114 0.000 2.557 131 S HA 0.688 5.156 4.470 -0.002 0.000 0.291 131 S C -1.129 173.536 174.600 0.108 0.000 1.116 131 S CA -0.697 57.585 58.200 0.137 0.000 0.992 131 S CB 0.926 64.153 63.200 0.046 0.000 1.028 131 S HN 0.552 nan 8.310 nan 0.000 0.484 132 L N 4.841 126.134 121.223 0.117 0.000 2.272 132 L HA 0.518 4.856 4.340 -0.002 0.000 0.289 132 L C -0.446 176.503 176.870 0.131 0.000 1.032 132 L CA -0.753 54.151 54.840 0.106 0.000 0.810 132 L CB 1.025 43.127 42.059 0.071 0.000 1.205 132 L HN 0.719 nan 8.230 nan 0.000 0.422 133 F N 6.598 126.542 119.950 -0.010 0.000 2.438 133 F HA 0.519 5.044 4.527 -0.002 0.000 0.360 133 F C 0.117 175.914 175.800 -0.006 0.000 1.118 133 F CA -0.433 57.553 58.000 -0.024 0.000 1.164 133 F CB 0.283 39.236 39.000 -0.078 0.000 1.131 133 F HN 0.337 nan 8.300 nan 0.000 0.527 134 I N 2.201 122.537 120.570 -0.390 0.000 3.095 134 I HA 0.506 4.675 4.170 -0.002 0.000 0.310 134 I C -1.094 174.840 176.117 -0.304 0.000 1.196 134 I CA -1.228 59.905 61.300 -0.278 0.000 0.985 134 I CB 1.901 39.844 38.000 -0.095 0.000 1.250 134 I HN 0.245 nan 8.210 nan 0.000 0.446 135 D N 2.035 122.333 120.400 -0.171 0.000 2.371 135 D HA 0.268 4.907 4.640 -0.002 0.000 0.242 135 D C 0.237 176.487 176.300 -0.084 0.000 1.218 135 D CA -0.156 53.768 54.000 -0.126 0.000 0.945 135 D CB 1.284 42.033 40.800 -0.084 0.000 1.137 135 D HN 0.733 nan 8.370 nan 0.000 0.464 136 A N 1.175 123.954 122.820 -0.070 0.000 3.048 136 A HA 0.053 4.371 4.320 -0.002 0.000 0.264 136 A C 0.025 177.594 177.584 -0.024 0.000 1.796 136 A CA -0.035 51.980 52.037 -0.036 0.000 1.445 136 A CB -0.491 18.486 19.000 -0.037 0.000 1.074 136 A HN 0.374 nan 8.150 nan 0.000 0.621 137 D N 1.263 121.657 120.400 -0.011 0.000 2.481 137 D HA 0.251 4.890 4.640 -0.002 0.000 0.246 137 D C 0.323 176.643 176.300 0.033 0.000 1.109 137 D CA -0.310 53.685 54.000 -0.007 0.000 0.845 137 D CB 1.128 41.920 40.800 -0.014 0.000 1.160 137 D HN 0.302 nan 8.370 nan 0.000 0.534 138 E N 2.230 122.428 120.200 -0.004 0.000 2.097 138 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 138 E C 1.561 178.239 176.600 0.130 0.000 1.000 138 E CA 1.361 57.775 56.400 0.024 0.000 0.804 138 E CB 0.074 29.565 29.700 -0.348 0.000 0.740 138 E HN 0.686 nan 8.360 nan 0.000 0.454 139 E N 0.380 120.604 120.200 0.041 0.000 2.058 139 E HA -0.282 4.067 4.350 -0.002 0.000 0.194 139 E C 1.971 178.611 176.600 0.067 0.000 0.997 139 E CA 1.234 57.665 56.400 0.052 0.000 0.801 139 E CB 0.079 29.789 29.700 0.017 0.000 0.746 139 E HN 0.208 nan 8.360 nan 0.000 0.450 140 Q N 0.071 119.902 119.800 0.051 0.000 2.119 140 Q HA -0.126 4.213 4.340 -0.002 0.000 0.201 140 Q C 2.408 178.439 176.000 0.052 0.000 0.972 140 Q CA 1.063 56.889 55.803 0.038 0.000 0.847 140 Q CB -0.135 28.612 28.738 0.014 0.000 0.903 140 Q HN 0.486 nan 8.270 nan 0.000 0.433 141 I N 0.652 121.277 120.570 0.093 0.000 2.252 141 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 141 I C 2.406 178.549 176.117 0.043 0.000 1.102 141 I CA 1.049 62.399 61.300 0.083 0.000 1.385 141 I CB -0.178 37.927 38.000 0.175 0.000 1.064 141 I HN 0.067 nan 8.210 nan 0.000 0.414 142 K N 1.511 121.992 120.400 0.134 0.000 2.148 142 K HA -0.080 4.239 4.320 -0.002 0.000 0.204 142 K C 2.002 178.617 176.600 0.026 0.000 1.050 142 K CA 1.496 57.827 56.287 0.073 0.000 0.942 142 K CB -0.203 32.408 32.500 0.185 0.000 0.724 142 K HN 0.283 nan 8.250 nan 0.000 0.446 143 A N 0.274 123.116 122.820 0.038 0.000 1.929 143 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 143 A C 2.310 179.899 177.584 0.008 0.000 1.176 143 A CA 1.463 53.513 52.037 0.021 0.000 0.628 143 A CB -0.824 18.192 19.000 0.026 0.000 0.816 143 A HN 0.380 nan 8.150 nan 0.000 0.444 144 A N 0.195 123.018 122.820 0.006 0.000 1.877 144 A HA 0.131 4.449 4.320 -0.002 0.000 0.216 144 A C 2.512 180.087 177.584 -0.015 0.000 1.186 144 A CA 2.179 54.217 52.037 0.002 0.000 0.620 144 A CB -1.081 17.921 19.000 0.002 0.000 0.822 144 A HN 0.995 nan 8.150 nan 0.000 0.443 145 A N -0.116 122.680 122.820 -0.041 0.000 1.851 145 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 145 A C 1.899 179.459 177.584 -0.040 0.000 1.195 145 A CA 1.751 53.750 52.037 -0.063 0.000 0.622 145 A CB -0.764 18.171 19.000 -0.108 0.000 0.831 145 A HN 0.623 nan 8.150 nan 0.000 0.444 146 E N -0.263 119.920 120.200 -0.028 0.000 2.130 146 E HA -0.182 4.166 4.350 -0.002 0.000 0.196 146 E C 1.872 178.466 176.600 -0.010 0.000 0.998 146 E CA 1.750 58.140 56.400 -0.017 0.000 0.806 146 E CB -0.479 29.218 29.700 -0.006 0.000 0.738 146 E HN 0.675 nan 8.360 nan 0.000 0.459 147 V N -2.769 117.143 119.914 -0.005 0.000 3.305 147 V HA 0.201 4.319 4.120 -0.002 0.000 0.269 147 V C 1.391 177.485 176.094 -0.000 0.000 1.157 147 V CA 1.019 63.319 62.300 0.001 0.000 1.157 147 V CB -0.307 31.521 31.823 0.008 0.000 0.772 147 V HN 0.361 nan 8.190 nan 0.000 0.498 148 G N -0.640 108.155 108.800 -0.007 0.000 2.179 148 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.220 148 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.220 148 G C 0.393 175.294 174.900 0.001 0.000 0.990 148 G CA 0.017 45.113 45.100 -0.007 0.000 0.646 148 G HN 1.659 nan 8.290 nan 0.000 0.517 149 A N 1.120 123.946 122.820 0.010 0.000 2.511 149 A HA 0.609 4.928 4.320 -0.002 0.000 0.242 149 A C 0.029 177.627 177.584 0.023 0.000 1.069 149 A CA 0.015 52.074 52.037 0.037 0.000 0.763 149 A CB 0.536 19.565 19.000 0.050 0.000 1.001 149 A HN 0.176 nan 8.150 nan 0.000 0.498 150 P HA 0.091 nan 4.420 nan 0.000 0.230 150 P C -0.209 177.002 177.300 -0.148 0.000 1.168 150 P CA 0.886 63.984 63.100 -0.003 0.000 0.793 150 P CB 0.178 31.954 31.700 0.127 0.000 0.851 151 F N 0.358 120.294 119.950 -0.025 0.000 2.620 151 F HA 0.532 5.058 4.527 -0.002 0.000 0.320 151 F C 0.483 176.270 175.800 -0.023 0.000 1.069 151 F CA -1.280 56.698 58.000 -0.038 0.000 0.953 151 F CB 1.777 40.753 39.000 -0.040 0.000 1.322 151 F HN -0.289 nan 8.300 nan 0.000 0.479 152 I N -1.027 119.656 120.570 0.188 0.000 2.894 152 I HA 0.677 4.845 4.170 -0.002 0.000 0.302 152 I C -1.699 174.494 176.117 0.127 0.000 1.188 152 I CA -0.751 60.616 61.300 0.111 0.000 1.014 152 I CB 2.571 40.591 38.000 0.035 0.000 1.242 152 I HN 0.679 nan 8.210 nan 0.000 0.430 153 E N 5.148 125.409 120.200 0.102 0.000 2.216 153 E HA 0.512 4.861 4.350 -0.002 0.000 0.260 153 E C -1.440 175.167 176.600 0.012 0.000 0.880 153 E CA -0.756 55.712 56.400 0.114 0.000 0.765 153 E CB 1.818 31.645 29.700 0.212 0.000 1.174 153 E HN 0.690 nan 8.360 nan 0.000 0.417 154 I N 4.058 124.630 120.570 0.004 0.000 2.496 154 I HA 0.030 4.199 4.170 -0.002 0.000 0.285 154 I C 0.585 176.673 176.117 -0.048 0.000 1.080 154 I CA -0.123 61.142 61.300 -0.057 0.000 1.404 154 I CB 0.520 38.506 38.000 -0.023 0.000 1.403 154 I HN 0.587 nan 8.210 nan 0.000 0.539 155 H N 5.678 124.533 119.070 -0.359 0.000 2.944 155 H HA 0.068 4.623 4.556 -0.002 0.000 0.278 155 H C 0.699 175.993 175.328 -0.057 0.000 1.083 155 H CA -0.514 55.331 56.048 -0.339 0.000 1.479 155 H CB 0.752 30.118 29.762 -0.659 0.000 1.486 155 H HN 0.747 nan 8.280 nan 0.000 0.493 156 T N 1.087 115.842 114.554 0.335 0.000 3.144 156 T HA 0.081 4.430 4.350 -0.002 0.000 0.249 156 T C 1.996 176.862 174.700 0.275 0.000 1.089 156 T CA 0.069 62.309 62.100 0.233 0.000 0.989 156 T CB 0.330 69.333 68.868 0.224 0.000 0.992 156 T HN 0.686 nan 8.240 nan 0.000 0.540 157 G N 1.264 110.201 108.800 0.228 0.000 2.545 157 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 157 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 157 G C 1.749 176.668 174.900 0.033 0.000 1.218 157 G CA 1.017 46.222 45.100 0.176 0.000 0.787 157 G HN 0.590 nan 8.290 nan 0.000 0.571 158 C N -0.521 118.698 119.300 -0.135 0.000 2.396 158 C HA -0.122 4.337 4.460 -0.002 0.000 0.277 158 C C 2.476 177.485 174.990 0.032 0.000 1.231 158 C CA 0.947 59.931 59.018 -0.056 0.000 1.775 158 C CB -1.110 26.573 27.740 -0.095 0.000 2.036 158 C HN 0.592 nan 8.230 nan 0.000 0.484 159 Y N 1.540 121.819 120.300 -0.034 0.000 2.263 159 Y HA 0.056 4.604 4.550 -0.002 0.000 0.292 159 Y C 2.294 178.210 175.900 0.028 0.000 1.130 159 Y CA 1.435 59.535 58.100 -0.000 0.000 1.179 159 Y CB -0.507 37.957 38.460 0.006 0.000 0.998 159 Y HN 0.178 nan 8.280 nan 0.000 0.532 160 A N -0.059 122.760 122.820 -0.002 0.000 2.014 160 A HA -0.096 4.222 4.320 -0.002 0.000 0.218 160 A C 1.650 179.192 177.584 -0.069 0.000 1.163 160 A CA 1.624 53.619 52.037 -0.071 0.000 0.652 160 A CB -0.488 18.599 19.000 0.145 0.000 0.808 160 A HN 0.564 nan 8.150 nan 0.000 0.449 161 D N 0.276 120.663 120.400 -0.022 0.000 2.348 161 D HA 0.214 4.853 4.640 -0.002 0.000 0.211 161 D C 0.949 177.221 176.300 -0.047 0.000 0.998 161 D CA 0.726 54.718 54.000 -0.013 0.000 0.873 161 D CB -0.270 40.541 40.800 0.019 0.000 0.925 161 D HN 0.391 nan 8.370 nan 0.000 0.524 162 A N 1.343 124.110 122.820 -0.089 0.000 2.581 162 A HA -0.158 4.161 4.320 -0.002 0.000 0.257 162 A C 1.025 178.569 177.584 -0.067 0.000 1.022 162 A CA 0.410 52.397 52.037 -0.083 0.000 0.812 162 A CB 0.135 19.054 19.000 -0.135 0.000 0.918 162 A HN -0.030 nan 8.150 nan 0.000 0.516 163 K N 0.988 121.364 120.400 -0.040 0.000 2.459 163 K HA 0.089 4.408 4.320 -0.002 0.000 0.193 163 K C 0.810 177.392 176.600 -0.030 0.000 1.030 163 K CA 1.120 57.389 56.287 -0.031 0.000 1.026 163 K CB 0.121 32.610 32.500 -0.019 0.000 0.809 163 K HN 0.899 nan 8.250 nan 0.000 0.504 164 T N -3.668 110.866 114.554 -0.032 0.000 2.864 164 T HA 0.247 4.595 4.350 -0.002 0.000 0.299 164 T C 0.007 174.691 174.700 -0.027 0.000 1.166 164 T CA -0.935 61.150 62.100 -0.025 0.000 1.007 164 T CB 1.727 70.585 68.868 -0.015 0.000 1.219 164 T HN -0.227 nan 8.240 nan 0.000 0.506 165 D N 0.715 121.104 120.400 -0.018 0.000 2.144 165 D HA -0.029 4.609 4.640 -0.002 0.000 0.199 165 D C 2.250 178.550 176.300 -0.000 0.000 0.984 165 D CA 1.661 55.655 54.000 -0.011 0.000 0.834 165 D CB -0.433 40.365 40.800 -0.003 0.000 0.955 165 D HN 0.741 nan 8.370 nan 0.000 0.465 166 A N 1.037 123.857 122.820 0.000 0.000 1.898 166 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 166 A C 2.121 179.711 177.584 0.009 0.000 1.181 166 A CA 1.650 53.691 52.037 0.007 0.000 0.620 166 A CB -0.541 18.461 19.000 0.003 0.000 0.819 166 A HN 0.275 nan 8.150 nan 0.000 0.442 167 E N -0.378 119.822 120.200 0.000 0.000 2.110 167 E HA -0.289 4.060 4.350 -0.002 0.000 0.193 167 E C 2.120 178.728 176.600 0.013 0.000 0.988 167 E CA 1.430 57.830 56.400 0.001 0.000 0.804 167 E CB -0.187 29.506 29.700 -0.010 0.000 0.745 167 E HN 0.766 nan 8.360 nan 0.000 0.458 168 Q N 0.015 119.813 119.800 -0.002 0.000 2.046 168 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 168 Q C 2.117 178.186 176.000 0.116 0.000 0.975 168 Q CA 1.581 57.385 55.803 0.003 0.000 0.836 168 Q CB -0.242 28.446 28.738 -0.083 0.000 0.896 168 Q HN 0.360 nan 8.270 nan 0.000 0.428 169 A N 0.535 123.404 122.820 0.082 0.000 1.972 169 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 169 A C 1.948 179.578 177.584 0.077 0.000 1.169 169 A CA 1.657 53.748 52.037 0.091 0.000 0.635 169 A CB -0.626 18.407 19.000 0.055 0.000 0.810 169 A HN 0.622 nan 8.150 nan 0.000 0.446 170 Q N -0.789 119.047 119.800 0.060 0.000 2.083 170 Q HA -0.160 4.179 4.340 -0.002 0.000 0.198 170 Q C 1.785 177.816 176.000 0.052 0.000 0.969 170 Q CA 1.287 57.114 55.803 0.041 0.000 0.838 170 Q CB -0.107 28.646 28.738 0.024 0.000 0.900 170 Q HN 0.569 nan 8.270 nan 0.000 0.436 171 E N 0.771 121.023 120.200 0.087 0.000 2.150 171 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 171 E C 2.032 178.696 176.600 0.106 0.000 0.985 171 E CA 0.547 57.011 56.400 0.107 0.000 0.814 171 E CB -0.174 29.627 29.700 0.168 0.000 0.752 171 E HN 0.431 nan 8.360 nan 0.000 0.466 172 L N 0.440 121.756 121.223 0.154 0.000 1.961 172 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 172 L C 2.376 179.238 176.870 -0.013 0.000 1.072 172 L CA 1.607 56.465 54.840 0.031 0.000 0.749 172 L CB -0.542 41.581 42.059 0.107 0.000 0.889 172 L HN 0.074 nan 8.230 nan 0.000 0.432 173 A N -0.028 122.802 122.820 0.016 0.000 1.927 173 A HA -0.329 3.989 4.320 -0.002 0.000 0.220 173 A C 2.374 179.952 177.584 -0.009 0.000 1.185 173 A CA 2.315 54.354 52.037 0.002 0.000 0.639 173 A CB -0.789 18.217 19.000 0.009 0.000 0.820 173 A HN 0.546 nan 8.150 nan 0.000 0.451 174 R N -0.421 120.076 120.500 -0.006 0.000 2.073 174 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 174 R C 2.035 178.322 176.300 -0.022 0.000 1.134 174 R CA 1.784 57.874 56.100 -0.015 0.000 0.952 174 R CB -0.410 29.882 30.300 -0.013 0.000 0.850 174 R HN 0.555 nan 8.270 nan 0.000 0.433 175 I N 0.881 121.430 120.570 -0.035 0.000 2.163 175 I HA -0.273 3.895 4.170 -0.002 0.000 0.243 175 I C 2.611 178.705 176.117 -0.039 0.000 1.085 175 I CA 1.422 62.691 61.300 -0.052 0.000 1.347 175 I CB -0.389 37.544 38.000 -0.111 0.000 1.044 175 I HN 0.320 nan 8.210 nan 0.000 0.408 176 A N 0.742 123.536 122.820 -0.043 0.000 1.877 176 A HA -0.221 4.097 4.320 -0.002 0.000 0.216 176 A C 2.321 179.904 177.584 -0.000 0.000 1.186 176 A CA 1.651 53.672 52.037 -0.026 0.000 0.620 176 A CB -0.454 18.530 19.000 -0.027 0.000 0.822 176 A HN 0.325 nan 8.150 nan 0.000 0.443 177 K N -0.333 120.068 120.400 0.001 0.000 2.097 177 K HA -0.034 4.285 4.320 -0.002 0.000 0.206 177 K C 2.296 178.926 176.600 0.049 0.000 1.049 177 K CA 1.007 57.303 56.287 0.014 0.000 0.933 177 K CB -0.308 32.186 32.500 -0.010 0.000 0.717 177 K HN 0.446 nan 8.250 nan 0.000 0.442 178 A N 1.710 124.554 122.820 0.039 0.000 1.902 178 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 178 A C 2.408 180.057 177.584 0.109 0.000 1.181 178 A CA 1.837 53.926 52.037 0.088 0.000 0.623 178 A CB -0.690 18.335 19.000 0.041 0.000 0.818 178 A HN 0.323 nan 8.150 nan 0.000 0.443 179 A N -0.921 121.928 122.820 0.049 0.000 1.883 179 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 179 A C 2.325 179.928 177.584 0.032 0.000 1.186 179 A CA 2.423 54.476 52.037 0.027 0.000 0.624 179 A CB -1.374 17.629 19.000 0.005 0.000 0.822 179 A HN 0.437 nan 8.150 nan 0.000 0.444 180 T N -0.673 113.911 114.554 0.051 0.000 2.708 180 T HA -0.143 4.205 4.350 -0.002 0.000 0.266 180 T C 1.627 176.378 174.700 0.085 0.000 1.037 180 T CA 1.610 63.741 62.100 0.052 0.000 1.146 180 T CB -0.431 68.470 68.868 0.055 0.000 0.865 180 T HN 0.475 nan 8.240 nan 0.000 0.435 181 F N 2.582 122.516 119.950 -0.027 0.000 2.069 181 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 181 F C 2.495 178.276 175.800 -0.031 0.000 1.113 181 F CA 1.043 59.027 58.000 -0.027 0.000 1.214 181 F CB -1.083 37.902 39.000 -0.025 0.000 0.978 181 F HN 0.152 nan 8.300 nan 0.000 0.474 182 A N 0.644 123.382 122.820 -0.138 0.000 1.892 182 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 182 A C 2.482 179.923 177.584 -0.238 0.000 1.188 182 A CA 2.505 54.388 52.037 -0.257 0.000 0.631 182 A CB -1.718 17.227 19.000 -0.092 0.000 0.822 182 A HN 0.612 nan 8.150 nan 0.000 0.447 183 A N 0.209 122.944 122.820 -0.142 0.000 1.883 183 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 183 A C 2.496 179.994 177.584 -0.143 0.000 1.186 183 A CA 2.523 54.485 52.037 -0.125 0.000 0.624 183 A CB -1.150 17.808 19.000 -0.070 0.000 0.822 183 A HN 1.228 nan 8.150 nan 0.000 0.444 184 S N -1.051 114.564 115.700 -0.141 0.000 2.465 184 S HA -0.053 4.416 4.470 -0.002 0.000 0.241 184 S C 1.139 175.627 174.600 -0.188 0.000 1.000 184 S CA 1.379 59.503 58.200 -0.127 0.000 0.964 184 S CB -0.311 62.850 63.200 -0.065 0.000 0.763 184 S HN 0.198 nan 8.310 nan 0.000 0.512 185 L N 1.228 122.280 121.223 -0.286 0.000 2.653 185 L HA 0.457 4.795 4.340 -0.002 0.000 0.231 185 L C 1.817 178.571 176.870 -0.194 0.000 1.153 185 L CA 0.570 55.244 54.840 -0.277 0.000 0.933 185 L CB -0.538 41.274 42.059 -0.412 0.000 1.175 185 L HN 0.550 nan 8.230 nan 0.000 0.473 186 G N -0.669 108.029 108.800 -0.170 0.000 2.179 186 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 186 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 186 G C 0.422 175.211 174.900 -0.186 0.000 0.977 186 G CA 0.192 45.201 45.100 -0.151 0.000 0.641 186 G HN 0.283 nan 8.290 nan 0.000 0.533 187 L N 0.373 121.473 121.223 -0.205 0.000 2.371 187 L HA 0.454 4.792 4.340 -0.002 0.000 0.272 187 L C 0.862 177.556 176.870 -0.293 0.000 1.124 187 L CA -0.388 54.309 54.840 -0.239 0.000 0.816 187 L CB 0.896 42.842 42.059 -0.188 0.000 1.129 187 L HN 0.027 nan 8.230 nan 0.000 0.448 188 K N 1.892 121.996 120.400 -0.494 0.000 2.143 188 K HA 0.521 4.840 4.320 -0.002 0.000 0.272 188 K C -0.842 175.587 176.600 -0.286 0.000 1.001 188 K CA -0.522 55.428 56.287 -0.563 0.000 0.915 188 K CB 2.163 33.897 32.500 -1.277 0.000 1.047 188 K HN 0.385 nan 8.250 nan 0.000 0.458 189 V N 1.987 121.866 119.914 -0.059 0.000 2.540 189 V HA 0.509 4.628 4.120 -0.002 0.000 0.302 189 V C -1.115 175.071 176.094 0.154 0.000 1.035 189 V CA -0.636 61.702 62.300 0.063 0.000 0.873 189 V CB 1.582 33.414 31.823 0.014 0.000 0.992 189 V HN 0.692 nan 8.190 nan 0.000 0.428 190 N N 3.411 122.212 118.700 0.169 0.000 2.592 190 N HA 1.000 5.738 4.740 -0.002 0.000 0.292 190 N C -0.197 175.366 175.510 0.090 0.000 1.260 190 N CA 0.183 53.312 53.050 0.132 0.000 0.910 190 N CB 2.092 40.642 38.487 0.106 0.000 1.257 190 N HN 1.248 nan 8.380 nan 0.000 0.569 191 A N -2.073 120.794 122.820 0.078 0.000 2.573 191 A HA 0.725 5.043 4.320 -0.002 0.000 0.310 191 A C 0.169 177.814 177.584 0.102 0.000 1.142 191 A CA 0.182 52.277 52.037 0.096 0.000 0.620 191 A CB 0.469 19.498 19.000 0.048 0.000 1.382 191 A HN 0.946 nan 8.150 nan 0.000 0.545 192 G N -1.614 107.267 108.800 0.135 0.000 2.624 192 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.190 192 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.190 192 G C 0.139 175.137 174.900 0.163 0.000 1.008 192 G CA 0.522 45.688 45.100 0.110 0.000 0.731 192 G HN 1.642 nan 8.290 nan 0.000 0.478 193 H N 0.731 119.911 119.070 0.184 0.000 3.034 193 H HA 0.401 4.956 4.556 -0.002 0.000 0.324 193 H C 1.645 177.110 175.328 0.229 0.000 1.015 193 H CA 1.868 58.039 56.048 0.204 0.000 1.429 193 H CB 0.547 30.495 29.762 0.311 0.000 1.429 193 H HN 1.328 nan 8.280 nan 0.000 0.585 194 G N 3.956 112.814 108.800 0.098 0.000 2.189 194 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.267 194 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.267 194 G C 0.289 175.291 174.900 0.169 0.000 0.975 194 G CA 0.346 45.565 45.100 0.199 0.000 0.644 194 G HN 0.615 nan 8.290 nan 0.000 0.537 195 L N 1.491 122.797 121.223 0.139 0.000 2.456 195 L HA 0.491 4.829 4.340 -0.002 0.000 0.272 195 L C 1.373 178.257 176.870 0.024 0.000 1.189 195 L CA 0.755 55.664 54.840 0.114 0.000 0.846 195 L CB 0.793 42.902 42.059 0.083 0.000 1.111 195 L HN 0.497 nan 8.230 nan 0.000 0.475 196 T N -1.758 112.815 114.554 0.031 0.000 2.773 196 T HA 0.306 4.655 4.350 -0.002 0.000 0.278 196 T C 0.815 175.455 174.700 -0.100 0.000 1.011 196 T CA -0.554 61.531 62.100 -0.024 0.000 1.014 196 T CB 0.603 69.549 68.868 0.130 0.000 1.293 196 T HN 0.353 nan 8.240 nan 0.000 0.554 197 Y N -0.348 119.964 120.300 0.020 0.000 2.421 197 Y HA 0.041 4.589 4.550 -0.003 0.000 0.292 197 Y C 2.362 178.142 175.900 -0.200 0.000 1.136 197 Y CA 1.365 59.399 58.100 -0.110 0.000 1.255 197 Y CB -0.419 37.920 38.460 -0.202 0.000 0.991 197 Y HN 0.758 nan 8.280 nan 0.000 0.552 198 H N -1.567 117.598 119.070 0.157 0.000 2.592 198 H HA 0.093 4.648 4.556 -0.002 0.000 0.265 198 H C 1.147 176.526 175.328 0.085 0.000 0.955 198 H CA 0.837 56.949 56.048 0.106 0.000 1.175 198 H CB 0.093 29.903 29.762 0.080 0.000 1.433 198 H HN 0.466 nan 8.280 nan 0.000 0.537 199 N N -0.182 118.627 118.700 0.182 0.000 2.170 199 N HA -0.003 4.735 4.740 -0.002 0.000 0.222 199 N C 0.897 176.553 175.510 0.243 0.000 1.218 199 N CA 0.158 53.328 53.050 0.201 0.000 0.889 199 N CB 0.521 39.079 38.487 0.118 0.000 1.083 199 N HN 0.061 nan 8.380 nan 0.000 0.520 200 V N 1.520 121.508 119.914 0.123 0.000 2.719 200 V HA -0.067 4.051 4.120 -0.002 0.000 0.252 200 V C 2.126 178.250 176.094 0.049 0.000 1.065 200 V CA 1.463 63.803 62.300 0.068 0.000 1.086 200 V CB -0.390 31.418 31.823 -0.024 0.000 0.700 200 V HN 0.208 nan 8.190 nan 0.000 0.467 201 K N 0.393 120.829 120.400 0.059 0.000 2.057 201 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 201 K C 2.260 178.880 176.600 0.034 0.000 1.049 201 K CA 1.518 57.829 56.287 0.040 0.000 0.931 201 K CB -0.459 32.068 32.500 0.045 0.000 0.714 201 K HN 0.550 nan 8.250 nan 0.000 0.440 202 A N 1.464 124.322 122.820 0.064 0.000 1.978 202 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 202 A C 2.013 179.561 177.584 -0.060 0.000 1.170 202 A CA 1.243 53.298 52.037 0.030 0.000 0.636 202 A CB -0.382 18.679 19.000 0.102 0.000 0.810 202 A HN 0.117 nan 8.150 nan 0.000 0.448 203 I N -0.461 120.051 120.570 -0.096 0.000 2.333 203 I HA -0.117 4.052 4.170 -0.002 0.000 0.246 203 I C 2.854 178.929 176.117 -0.070 0.000 1.106 203 I CA 1.303 62.514 61.300 -0.148 0.000 1.411 203 I CB -1.585 36.316 38.000 -0.165 0.000 1.082 203 I HN 0.339 nan 8.210 nan 0.000 0.420 204 A N 0.897 123.694 122.820 -0.038 0.000 2.015 204 A HA -0.012 4.306 4.320 -0.002 0.000 0.219 204 A C 2.456 180.028 177.584 -0.021 0.000 1.163 204 A CA 1.503 53.524 52.037 -0.026 0.000 0.646 204 A CB -0.542 18.446 19.000 -0.019 0.000 0.806 204 A HN 0.390 nan 8.150 nan 0.000 0.448 205 A N -0.236 122.573 122.820 -0.018 0.000 2.066 205 A HA 0.178 4.497 4.320 -0.002 0.000 0.218 205 A C 0.999 178.574 177.584 -0.015 0.000 1.157 205 A CA 0.189 52.219 52.037 -0.011 0.000 0.670 205 A CB -0.481 18.517 19.000 -0.004 0.000 0.804 205 A HN 0.474 nan 8.150 nan 0.000 0.453 206 I N 0.853 121.407 120.570 -0.026 0.000 2.581 206 I HA 0.027 4.195 4.170 -0.002 0.000 0.285 206 I C -1.532 174.578 176.117 -0.012 0.000 1.129 206 I CA -1.360 59.926 61.300 -0.024 0.000 1.397 206 I CB 0.923 38.898 38.000 -0.040 0.000 1.399 206 I HN 0.084 nan 8.210 nan 0.000 0.537 207 P HA -0.173 nan 4.420 nan 0.000 0.215 207 P C 0.971 178.276 177.300 0.009 0.000 1.153 207 P CA 1.256 64.357 63.100 0.001 0.000 0.853 207 P CB 0.229 31.930 31.700 0.002 0.000 0.788 208 E N -1.595 118.609 120.200 0.007 0.000 2.338 208 E HA -0.044 4.305 4.350 -0.002 0.000 0.197 208 E C 0.542 177.163 176.600 0.034 0.000 1.007 208 E CA 0.529 56.937 56.400 0.012 0.000 0.849 208 E CB -0.666 29.035 29.700 0.000 0.000 0.774 208 E HN 0.193 nan 8.360 nan 0.000 0.506 209 M N 0.760 120.377 119.600 0.029 0.000 2.268 209 M HA -0.022 4.457 4.480 -0.002 0.000 0.349 209 M C 1.185 177.532 176.300 0.077 0.000 1.485 209 M CA 0.771 56.099 55.300 0.046 0.000 1.094 209 M CB 0.233 32.839 32.600 0.011 0.000 1.843 209 M HN 0.174 nan 8.290 nan 0.000 0.460 210 H N 2.312 121.402 119.070 0.033 0.000 2.316 210 H HA 0.237 4.792 4.556 -0.002 0.000 0.314 210 H C -0.258 175.091 175.328 0.036 0.000 1.057 210 H CA 0.783 56.867 56.048 0.059 0.000 1.402 210 H CB 0.885 30.733 29.762 0.144 0.000 1.443 210 H HN 0.730 nan 8.280 nan 0.000 0.559 211 E N 0.387 120.611 120.200 0.040 0.000 2.317 211 E HA 0.412 4.761 4.350 -0.002 0.000 0.270 211 E C -1.499 175.086 176.600 -0.024 0.000 0.885 211 E CA -0.617 55.742 56.400 -0.069 0.000 0.760 211 E CB 2.168 31.816 29.700 -0.087 0.000 1.227 211 E HN 0.231 nan 8.360 nan 0.000 0.434 212 L N 3.653 124.847 121.223 -0.047 0.000 2.305 212 L HA 0.472 4.811 4.340 -0.002 0.000 0.284 212 L C -0.590 176.254 176.870 -0.042 0.000 1.013 212 L CA -0.937 53.887 54.840 -0.027 0.000 0.819 212 L CB 1.411 43.452 42.059 -0.031 0.000 1.227 212 L HN 0.436 nan 8.230 nan 0.000 0.417 213 N N 5.498 124.182 118.700 -0.028 0.000 2.457 213 N HA 0.538 5.277 4.740 -0.002 0.000 0.250 213 N C -0.806 174.676 175.510 -0.046 0.000 0.982 213 N CA -0.151 52.870 53.050 -0.048 0.000 0.941 213 N CB 2.067 40.521 38.487 -0.055 0.000 1.120 213 N HN 0.444 nan 8.380 nan 0.000 0.505 214 I N 0.112 120.641 120.570 -0.069 0.000 2.569 214 I HA 0.479 4.647 4.170 -0.002 0.000 0.296 214 I C 1.080 177.139 176.117 -0.097 0.000 1.028 214 I CA -0.562 60.689 61.300 -0.082 0.000 1.082 214 I CB 2.369 40.312 38.000 -0.094 0.000 1.264 214 I HN 0.495 nan 8.210 nan 0.000 0.429 215 G N 1.323 110.060 108.800 -0.104 0.000 2.465 215 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.178 215 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.178 215 G C 1.070 175.959 174.900 -0.018 0.000 1.591 215 G CA 0.247 45.281 45.100 -0.110 0.000 0.689 215 G HN 0.619 nan 8.290 nan 0.000 0.708 216 H N 1.362 120.404 119.070 -0.047 0.000 2.272 216 H HA -0.198 4.357 4.556 -0.002 0.000 0.289 216 H C 2.653 178.046 175.328 0.108 0.000 1.100 216 H CA 3.258 59.403 56.048 0.162 0.000 1.209 216 H CB -0.392 29.470 29.762 0.167 0.000 1.348 216 H HN 0.354 nan 8.280 nan 0.000 0.481 217 A N 0.144 122.941 122.820 -0.039 0.000 1.940 217 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 217 A C 2.753 180.360 177.584 0.039 0.000 1.176 217 A CA 1.743 53.750 52.037 -0.050 0.000 0.631 217 A CB -0.749 18.226 19.000 -0.042 0.000 0.814 217 A HN 0.539 nan 8.150 nan 0.000 0.446 218 I N -0.266 120.304 120.570 -0.000 0.000 2.193 218 I HA -0.191 3.977 4.170 -0.002 0.000 0.240 218 I C 2.088 178.250 176.117 0.073 0.000 1.084 218 I CA 0.799 62.149 61.300 0.083 0.000 1.365 218 I CB -0.295 37.712 38.000 0.010 0.000 1.064 218 I HN 0.202 nan 8.210 nan 0.000 0.410 219 I N 1.231 121.814 120.570 0.023 0.000 2.286 219 I HA -0.189 3.979 4.170 -0.002 0.000 0.248 219 I C 2.693 178.806 176.117 -0.007 0.000 1.115 219 I CA 1.645 62.961 61.300 0.027 0.000 1.392 219 I CB -2.142 35.904 38.000 0.077 0.000 1.065 219 I HN 0.228 nan 8.210 nan 0.000 0.418 220 G N 0.274 109.021 108.800 -0.089 0.000 2.432 220 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.219 220 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.219 220 G C 1.931 176.815 174.900 -0.027 0.000 1.135 220 G CA 0.799 45.827 45.100 -0.119 0.000 0.767 220 G HN 0.302 nan 8.290 nan 0.000 0.550 221 R N 0.373 120.891 120.500 0.030 0.000 2.200 221 R HA 0.346 4.684 4.340 -0.002 0.000 0.208 221 R C 2.667 178.963 176.300 -0.008 0.000 1.033 221 R CA 1.218 57.319 56.100 0.001 0.000 1.000 221 R CB -0.307 29.982 30.300 -0.018 0.000 0.906 221 R HN 0.207 nan 8.270 nan 0.000 0.462 222 A N 0.452 123.284 122.820 0.019 0.000 1.898 222 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 222 A C 2.154 179.743 177.584 0.008 0.000 1.181 222 A CA 1.645 53.692 52.037 0.017 0.000 0.620 222 A CB -0.913 18.105 19.000 0.031 0.000 0.819 222 A HN 0.267 nan 8.150 nan 0.000 0.442 223 V N -2.642 117.276 119.914 0.008 0.000 2.453 223 V HA -0.297 3.822 4.120 -0.002 0.000 0.252 223 V C 2.231 178.324 176.094 -0.001 0.000 1.068 223 V CA 2.135 64.440 62.300 0.008 0.000 1.070 223 V CB -1.013 30.815 31.823 0.009 0.000 0.664 223 V HN 0.426 nan 8.190 nan 0.000 0.461 224 M N 0.615 120.209 119.600 -0.011 0.000 2.171 224 M HA 0.013 4.491 4.480 -0.002 0.000 0.260 224 M C 2.292 178.579 176.300 -0.021 0.000 1.087 224 M CA 2.223 57.512 55.300 -0.018 0.000 1.154 224 M CB -1.650 30.932 32.600 -0.029 0.000 1.331 224 M HN 0.433 nan 8.290 nan 0.000 0.431 225 T N -0.187 114.350 114.554 -0.029 0.000 3.035 225 T HA 0.338 4.687 4.350 -0.002 0.000 0.259 225 T C 0.723 175.413 174.700 -0.017 0.000 1.078 225 T CA 1.002 63.083 62.100 -0.032 0.000 1.132 225 T CB 0.093 68.927 68.868 -0.058 0.000 0.900 225 T HN 0.664 nan 8.240 nan 0.000 0.480 226 G N 0.395 109.191 108.800 -0.006 0.000 2.784 226 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.686 226 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.686 226 G C 0.299 175.207 174.900 0.013 0.000 1.156 226 G CA -0.517 44.586 45.100 0.005 0.000 0.757 226 G HN 0.213 nan 8.290 nan 0.000 0.642 227 L N 1.075 122.312 121.223 0.024 0.000 1.989 227 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 227 L C 3.123 180.013 176.870 0.033 0.000 1.071 227 L CA 2.594 57.453 54.840 0.033 0.000 0.749 227 L CB -0.285 41.796 42.059 0.037 0.000 0.890 227 L HN 0.894 nan 8.230 nan 0.000 0.431 228 K N -0.085 120.332 120.400 0.028 0.000 2.032 228 K HA -0.283 4.035 4.320 -0.002 0.000 0.218 228 K C 1.617 178.232 176.600 0.024 0.000 1.054 228 K CA 2.406 58.709 56.287 0.026 0.000 0.941 228 K CB -0.147 32.365 32.500 0.019 0.000 0.720 228 K HN 0.364 nan 8.250 nan 0.000 0.449 229 D N -0.204 120.205 120.400 0.015 0.000 2.183 229 D HA -0.071 4.568 4.640 -0.002 0.000 0.203 229 D C 1.796 178.110 176.300 0.022 0.000 0.969 229 D CA 1.077 55.082 54.000 0.008 0.000 0.842 229 D CB -0.174 40.618 40.800 -0.013 0.000 0.957 229 D HN 0.388 nan 8.370 nan 0.000 0.484 230 A N 0.889 123.730 122.820 0.035 0.000 1.865 230 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 230 A C 2.554 180.239 177.584 0.168 0.000 1.191 230 A CA 1.451 53.545 52.037 0.096 0.000 0.623 230 A CB -0.889 18.170 19.000 0.098 0.000 0.826 230 A HN 0.132 nan 8.150 nan 0.000 0.444 231 V N -0.154 119.818 119.914 0.097 0.000 2.261 231 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 231 V C 3.085 179.219 176.094 0.067 0.000 1.047 231 V CA 2.073 64.415 62.300 0.070 0.000 1.015 231 V CB -1.309 30.538 31.823 0.039 0.000 0.642 231 V HN 0.637 nan 8.190 nan 0.000 0.446 232 A N -0.829 122.023 122.820 0.053 0.000 1.986 232 A HA -0.238 4.080 4.320 -0.002 0.000 0.220 232 A C 2.196 179.815 177.584 0.058 0.000 1.171 232 A CA 1.832 53.894 52.037 0.042 0.000 0.640 232 A CB -0.395 18.622 19.000 0.027 0.000 0.811 232 A HN 0.546 nan 8.150 nan 0.000 0.451 233 E N -1.129 119.129 120.200 0.096 0.000 2.028 233 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 233 E C 1.963 178.678 176.600 0.191 0.000 0.984 233 E CA 1.383 57.864 56.400 0.134 0.000 0.800 233 E CB -0.483 29.294 29.700 0.128 0.000 0.758 233 E HN 0.557 nan 8.360 nan 0.000 0.448 234 M N 1.494 121.235 119.600 0.236 0.000 2.082 234 M HA -0.203 4.276 4.480 -0.002 0.000 0.258 234 M C 2.007 178.311 176.300 0.006 0.000 1.069 234 M CA 1.699 57.017 55.300 0.029 0.000 1.102 234 M CB -0.372 32.165 32.600 -0.105 0.000 1.336 234 M HN -0.147 nan 8.290 nan 0.000 0.404 235 K N -0.204 120.206 120.400 0.018 0.000 2.032 235 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 235 K C 2.218 178.823 176.600 0.008 0.000 1.048 235 K CA 1.949 58.237 56.287 0.003 0.000 0.927 235 K CB -0.527 31.976 32.500 0.005 0.000 0.712 235 K HN 0.435 nan 8.250 nan 0.000 0.441 236 R N 0.155 120.669 120.500 0.024 0.000 2.094 236 R HA -0.137 4.202 4.340 -0.002 0.000 0.239 236 R C 2.264 178.575 176.300 0.018 0.000 1.137 236 R CA 1.945 58.057 56.100 0.020 0.000 0.943 236 R CB -0.491 29.824 30.300 0.026 0.000 0.850 236 R HN 0.226 nan 8.270 nan 0.000 0.433 237 L N 0.228 121.468 121.223 0.029 0.000 2.042 237 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 237 L C 2.735 179.609 176.870 0.006 0.000 1.076 237 L CA 1.668 56.521 54.840 0.022 0.000 0.749 237 L CB -0.388 41.691 42.059 0.034 0.000 0.893 237 L HN 0.346 nan 8.230 nan 0.000 0.432 238 M N -0.685 118.912 119.600 -0.005 0.000 2.117 238 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 238 M C 2.173 178.467 176.300 -0.010 0.000 1.065 238 M CA 1.703 56.995 55.300 -0.014 0.000 1.114 238 M CB -0.323 32.261 32.600 -0.027 0.000 1.361 238 M HN 0.252 nan 8.290 nan 0.000 0.408 239 L N -0.634 120.585 121.223 -0.007 0.000 2.313 239 L HA -0.090 4.249 4.340 -0.002 0.000 0.214 239 L C 2.107 178.977 176.870 -0.000 0.000 1.119 239 L CA 0.779 55.616 54.840 -0.006 0.000 0.809 239 L CB -0.678 41.379 42.059 -0.005 0.000 0.933 239 L HN 0.368 nan 8.230 nan 0.000 0.449 240 E N 0.931 121.133 120.200 0.004 0.000 2.107 240 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 240 E C 2.353 178.957 176.600 0.007 0.000 0.982 240 E CA 1.068 57.472 56.400 0.007 0.000 0.809 240 E CB -0.089 29.617 29.700 0.010 0.000 0.756 240 E HN 0.457 nan 8.360 nan 0.000 0.459 241 A N 1.780 124.604 122.820 0.006 0.000 1.978 241 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 241 A C 1.824 179.410 177.584 0.003 0.000 1.170 241 A CA 1.051 53.092 52.037 0.007 0.000 0.636 241 A CB -0.204 18.799 19.000 0.005 0.000 0.810 241 A HN 0.018 nan 8.150 nan 0.000 0.448 242 R N -0.202 120.298 120.500 -0.000 0.000 2.721 242 R HA 0.265 4.604 4.340 -0.002 0.000 0.296 242 R C 0.336 176.637 176.300 0.001 0.000 1.174 242 R CA 0.621 56.720 56.100 -0.001 0.000 1.129 242 R CB -0.030 30.267 30.300 -0.006 0.000 1.316 242 R HN 0.447 nan 8.270 nan 0.000 0.571 243 G N 0.000 108.802 108.800 0.003 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 243 G CA 0.000 45.102 45.100 0.004 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925