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 3m9l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSEIKHWVF DXDGTLTIAV HDFAAIREAL SIPAEDDILT HLAALPADES DATA SEQUENCE AAKHAWLLEH ERDLAQGSRP APGAVELVRE LAGRGYRLGI LTRNARELAH DATA SEQUENCE VTLEAIGLAD CFAEADVLGR DEAPPKPHPG GLLKLAEAWD VSPSRXVXVG DATA SEQUENCE DYRFDLDCGR AAGTRTVLVN LPDNPWPELT DWHARDCAQL RDLLSAEGHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.674 174.600 0.124 0.000 1.055 2 S CA 0.000 58.314 58.200 0.189 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 L N 5.040 126.229 121.223 -0.056 0.000 2.042 3 L HA 0.029 4.367 4.340 -0.002 0.000 0.210 3 L C 2.538 179.352 176.870 -0.093 0.000 1.076 3 L CA 3.135 57.678 54.840 -0.495 0.000 0.749 3 L CB -0.983 40.519 42.059 -0.928 0.000 0.893 3 L HN 0.954 nan 8.230 nan 0.000 0.432 4 S N -1.609 114.128 115.700 0.061 0.000 2.469 4 S HA -0.170 4.299 4.470 -0.002 0.000 0.238 4 S C 1.624 176.351 174.600 0.211 0.000 0.998 4 S CA 1.097 59.434 58.200 0.228 0.000 0.957 4 S CB -0.700 62.698 63.200 0.330 0.000 0.764 4 S HN 0.666 nan 8.310 nan 0.000 0.514 5 E N 0.648 120.911 120.200 0.105 0.000 2.427 5 E HA 0.173 4.522 4.350 -0.002 0.000 0.196 5 E C -0.031 176.565 176.600 -0.007 0.000 1.028 5 E CA 0.148 56.584 56.400 0.061 0.000 0.864 5 E CB -0.103 29.630 29.700 0.055 0.000 0.813 5 E HN 0.629 nan 8.360 nan 0.000 0.514 6 I N 1.956 122.513 120.570 -0.022 0.000 2.379 6 I HA 0.022 4.191 4.170 -0.002 0.000 0.290 6 I C 0.951 176.947 176.117 -0.201 0.000 1.063 6 I CA 0.329 61.565 61.300 -0.107 0.000 1.351 6 I CB 0.765 38.607 38.000 -0.264 0.000 1.410 6 I HN -0.113 nan 8.210 nan 0.000 0.505 7 K N 4.652 124.839 120.400 -0.356 0.000 2.387 7 K HA 0.217 4.536 4.320 -0.002 0.000 0.203 7 K C -0.640 175.577 176.600 -0.638 0.000 1.030 7 K CA -0.137 55.594 56.287 -0.927 0.000 1.099 7 K CB 0.348 32.380 32.500 -0.781 0.000 0.863 7 K HN 0.568 nan 8.250 nan 0.000 0.529 8 H N -0.804 118.171 119.070 -0.159 0.000 2.906 8 H HA 0.246 4.801 4.556 -0.002 0.000 0.324 8 H C -1.538 173.815 175.328 0.041 0.000 0.973 8 H CA -0.587 55.359 56.048 -0.170 0.000 1.321 8 H CB 0.565 30.215 29.762 -0.187 0.000 1.535 8 H HN 0.007 nan 8.280 nan 0.000 0.518 9 W N 3.278 124.581 121.300 0.006 0.000 2.656 9 W HA 0.612 5.270 4.660 -0.002 0.000 0.327 9 W C -0.961 175.650 176.519 0.153 0.000 1.041 9 W CA -0.703 56.654 57.345 0.019 0.000 1.229 9 W CB 1.531 30.980 29.460 -0.018 0.000 1.397 9 W HN 0.241 nan 8.180 nan 0.000 0.479 10 V N 4.089 124.100 119.914 0.162 0.000 2.604 10 V HA 0.538 4.657 4.120 -0.002 0.000 0.305 10 V C -0.823 175.231 176.094 -0.067 0.000 1.043 10 V CA -1.113 61.319 62.300 0.220 0.000 0.888 10 V CB 1.224 33.173 31.823 0.211 0.000 0.995 10 V HN 0.261 nan 8.190 nan 0.000 0.429 11 F N 1.482 121.623 119.950 0.318 0.000 2.532 11 F HA 0.508 5.033 4.527 -0.002 0.000 0.321 11 F C 0.452 176.346 175.800 0.157 0.000 1.089 11 F CA -0.595 57.555 58.000 0.250 0.000 0.926 11 F CB 1.568 40.732 39.000 0.274 0.000 1.168 11 F HN 0.478 nan 8.300 nan 0.000 0.459 15 G N 0.992 109.844 108.800 0.087 0.000 2.234 15 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.235 15 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.235 15 G C 0.920 175.904 174.900 0.139 0.000 0.997 15 G CA 0.990 46.157 45.100 0.112 0.000 0.623 15 G HN 0.555 nan 8.290 nan 0.000 0.514 16 T N -0.057 114.587 114.554 0.150 0.000 3.286 16 T HA 0.354 4.702 4.350 -0.002 0.000 0.237 16 T C 2.293 177.084 174.700 0.152 0.000 0.969 16 T CA 0.921 63.138 62.100 0.195 0.000 1.298 16 T CB -0.028 69.005 68.868 0.275 0.000 1.053 16 T HN 0.137 nan 8.240 nan 0.000 0.402 17 L N 1.534 122.822 121.223 0.108 0.000 2.249 17 L HA 0.215 4.554 4.340 -0.002 0.000 0.207 17 L C 1.196 178.076 176.870 0.017 0.000 1.090 17 L CA 0.639 55.493 54.840 0.023 0.000 0.802 17 L CB -0.194 41.841 42.059 -0.039 0.000 0.947 17 L HN 0.398 nan 8.230 nan 0.000 0.453 18 T N -1.153 113.417 114.554 0.028 0.000 2.916 18 T HA 0.692 5.041 4.350 -0.002 0.000 0.292 18 T C -0.559 174.159 174.700 0.030 0.000 1.055 18 T CA -0.710 61.399 62.100 0.015 0.000 1.009 18 T CB 2.527 71.391 68.868 -0.006 0.000 1.118 18 T HN 0.109 nan 8.240 nan 0.000 0.497 19 I N -0.859 119.723 120.570 0.019 0.000 2.730 19 I HA 0.838 5.006 4.170 -0.002 0.000 0.298 19 I C 0.059 176.165 176.117 -0.018 0.000 1.089 19 I CA -1.811 59.506 61.300 0.028 0.000 1.041 19 I CB 1.780 39.815 38.000 0.059 0.000 1.235 19 I HN 0.908 nan 8.210 nan 0.000 0.423 20 A N 4.331 127.131 122.820 -0.033 0.000 2.462 20 A HA 0.587 4.906 4.320 -0.002 0.000 0.243 20 A C 0.173 177.592 177.584 -0.275 0.000 1.076 20 A CA -0.149 51.789 52.037 -0.165 0.000 0.773 20 A CB 0.239 19.138 19.000 -0.167 0.000 1.010 20 A HN 1.063 nan 8.150 nan 0.000 0.493 21 V N 0.627 120.301 119.914 -0.400 0.000 2.919 21 V HA 0.863 4.982 4.120 -0.002 0.000 0.316 21 V C -0.447 175.236 176.094 -0.686 0.000 1.077 21 V CA -0.825 61.229 62.300 -0.409 0.000 0.977 21 V CB 1.367 33.045 31.823 -0.241 0.000 1.039 21 V HN 0.968 nan 8.190 nan 0.000 0.441 22 H N -0.339 118.558 119.070 -0.289 0.000 2.894 22 H HA 0.546 5.101 4.556 -0.002 0.000 0.368 22 H C -1.120 173.988 175.328 -0.367 0.000 1.181 22 H CA -0.561 55.343 56.048 -0.241 0.000 1.146 22 H CB 1.421 31.107 29.762 -0.128 0.000 1.839 22 H HN 0.789 nan 8.280 nan 0.000 0.557 23 D N 1.701 122.080 120.400 -0.036 0.000 2.416 23 D HA -0.006 4.633 4.640 -0.002 0.000 0.240 23 D C 0.295 176.638 176.300 0.073 0.000 1.250 23 D CA 0.115 54.099 54.000 -0.027 0.000 0.967 23 D CB -0.165 40.657 40.800 0.038 0.000 1.059 23 D HN 0.314 nan 8.370 nan 0.000 0.512 24 F N 2.548 122.553 119.950 0.091 0.000 2.126 24 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 24 F C 2.506 178.336 175.800 0.049 0.000 1.096 24 F CA 1.130 59.172 58.000 0.072 0.000 1.255 24 F CB -1.064 37.968 39.000 0.054 0.000 0.997 24 F HN 0.500 nan 8.300 nan 0.000 0.479 25 A N -0.160 122.801 122.820 0.236 0.000 1.902 25 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 25 A C 2.454 180.098 177.584 0.100 0.000 1.181 25 A CA 1.880 53.995 52.037 0.129 0.000 0.623 25 A CB -1.271 17.785 19.000 0.092 0.000 0.818 25 A HN 0.305 nan 8.150 nan 0.000 0.443 26 A N -0.152 122.736 122.820 0.114 0.000 1.930 26 A HA -0.032 4.286 4.320 -0.002 0.000 0.217 26 A C 2.100 179.768 177.584 0.139 0.000 1.175 26 A CA 1.419 53.523 52.037 0.112 0.000 0.627 26 A CB -0.573 18.500 19.000 0.122 0.000 0.815 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 I N -0.859 119.822 120.570 0.185 0.000 2.179 27 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 27 I C 2.757 178.910 176.117 0.060 0.000 1.088 27 I CA 1.430 62.844 61.300 0.190 0.000 1.357 27 I CB -0.324 37.826 38.000 0.250 0.000 1.051 27 I HN 0.268 nan 8.210 nan 0.000 0.409 28 R N 0.338 120.871 120.500 0.056 0.000 2.096 28 R HA -0.203 4.136 4.340 -0.002 0.000 0.235 28 R C 2.250 178.513 176.300 -0.063 0.000 1.127 28 R CA 1.510 57.599 56.100 -0.019 0.000 0.968 28 R CB -0.290 30.002 30.300 -0.013 0.000 0.861 28 R HN 0.432 nan 8.270 nan 0.000 0.440 29 E N 0.541 120.716 120.200 -0.041 0.000 2.028 29 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 29 E C 1.958 178.478 176.600 -0.133 0.000 0.988 29 E CA 1.146 57.507 56.400 -0.066 0.000 0.799 29 E CB -0.043 29.639 29.700 -0.029 0.000 0.755 29 E HN 0.352 nan 8.360 nan 0.000 0.447 30 A N 0.839 123.547 122.820 -0.186 0.000 1.933 30 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 30 A C 2.009 179.296 177.584 -0.495 0.000 1.175 30 A CA 1.077 52.862 52.037 -0.420 0.000 0.628 30 A CB -0.371 18.200 19.000 -0.715 0.000 0.814 30 A HN 0.327 nan 8.150 nan 0.000 0.444 31 L N -0.733 120.280 121.223 -0.350 0.000 2.607 31 L HA 0.119 4.458 4.340 -0.002 0.000 0.228 31 L C 0.318 177.092 176.870 -0.161 0.000 1.123 31 L CA 0.236 54.917 54.840 -0.266 0.000 0.890 31 L CB -0.103 41.848 42.059 -0.179 0.000 1.103 31 L HN 0.287 nan 8.230 nan 0.000 0.468 32 S N 1.218 116.824 115.700 -0.158 0.000 3.706 32 S HA -0.116 4.352 4.470 -0.002 0.000 0.363 32 S C 0.265 174.757 174.600 -0.179 0.000 0.999 32 S CA 0.249 58.371 58.200 -0.129 0.000 1.143 32 S CB -1.492 61.653 63.200 -0.092 0.000 0.902 32 S HN 0.227 nan 8.310 nan 0.000 0.476 33 I N 1.542 121.980 120.570 -0.220 0.000 2.342 33 I HA 0.326 4.495 4.170 -0.002 0.000 0.291 33 I C -1.738 174.190 176.117 -0.315 0.000 1.010 33 I CA -2.491 58.575 61.300 -0.390 0.000 1.308 33 I CB -0.134 37.715 38.000 -0.252 0.000 1.400 33 I HN -0.041 nan 8.210 nan 0.000 0.488 34 P HA 0.151 nan 4.420 nan 0.000 0.271 34 P C 0.624 177.829 177.300 -0.157 0.000 1.218 34 P CA -0.224 62.750 63.100 -0.211 0.000 0.780 34 P CB 0.835 32.428 31.700 -0.178 0.000 0.901 35 A N 2.688 125.447 122.820 -0.101 0.000 1.978 35 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 35 A C 1.620 179.163 177.584 -0.069 0.000 1.170 35 A CA 1.692 53.683 52.037 -0.076 0.000 0.636 35 A CB -0.963 18.006 19.000 -0.052 0.000 0.810 35 A HN 0.595 nan 8.150 nan 0.000 0.448 36 E N 0.441 120.605 120.200 -0.060 0.000 2.482 36 E HA 0.041 4.390 4.350 -0.002 0.000 0.196 36 E C -0.551 176.026 176.600 -0.038 0.000 1.047 36 E CA 0.434 56.810 56.400 -0.041 0.000 0.869 36 E CB 0.053 29.737 29.700 -0.026 0.000 0.836 36 E HN 0.526 nan 8.360 nan 0.000 0.520 37 D N 0.342 120.707 120.400 -0.057 0.000 2.198 37 D HA 0.121 4.760 4.640 -0.002 0.000 0.247 37 D C -0.647 175.621 176.300 -0.053 0.000 1.010 37 D CA -0.649 53.333 54.000 -0.030 0.000 0.880 37 D CB 1.329 42.125 40.800 -0.006 0.000 1.209 37 D HN -0.099 nan 8.370 nan 0.000 0.451 38 D N 0.668 121.052 120.400 -0.026 0.000 2.382 38 D HA 0.068 4.707 4.640 -0.002 0.000 0.245 38 D C 1.322 177.615 176.300 -0.012 0.000 1.120 38 D CA -0.180 53.791 54.000 -0.048 0.000 0.890 38 D CB 0.760 41.544 40.800 -0.028 0.000 1.201 38 D HN 0.273 nan 8.370 nan 0.000 0.433 39 I N 2.574 123.116 120.570 -0.046 0.000 2.127 39 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 39 I C 2.198 178.348 176.117 0.056 0.000 1.075 39 I CA 0.951 62.253 61.300 0.003 0.000 1.334 39 I CB -0.252 37.753 38.000 0.008 0.000 1.040 39 I HN 0.564 nan 8.210 nan 0.000 0.405 40 L N 0.177 121.438 121.223 0.063 0.000 2.046 40 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 40 L C 2.897 179.826 176.870 0.098 0.000 1.077 40 L CA 2.090 56.993 54.840 0.105 0.000 0.747 40 L CB -1.039 41.093 42.059 0.122 0.000 0.896 40 L HN 0.482 nan 8.230 nan 0.000 0.432 41 T N -4.033 110.565 114.554 0.073 0.000 2.821 41 T HA -0.286 4.063 4.350 -0.002 0.000 0.267 41 T C 1.776 176.511 174.700 0.059 0.000 1.046 41 T CA 1.518 63.653 62.100 0.059 0.000 1.139 41 T CB -0.535 68.358 68.868 0.042 0.000 0.871 41 T HN 0.389 nan 8.240 nan 0.000 0.454 42 H N 1.330 120.396 119.070 -0.006 0.000 2.321 42 H HA 0.132 4.687 4.556 -0.002 0.000 0.300 42 H C 2.066 177.386 175.328 -0.012 0.000 1.087 42 H CA 1.667 57.705 56.048 -0.016 0.000 1.319 42 H CB -0.531 29.211 29.762 -0.032 0.000 1.379 42 H HN 0.313 nan 8.280 nan 0.000 0.501 43 L N -0.378 120.865 121.223 0.034 0.000 2.046 43 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 43 L C 2.800 179.675 176.870 0.008 0.000 1.077 43 L CA 0.990 55.815 54.840 -0.025 0.000 0.747 43 L CB -0.667 41.325 42.059 -0.112 0.000 0.896 43 L HN 0.426 nan 8.230 nan 0.000 0.432 44 A N -0.071 122.783 122.820 0.056 0.000 2.019 44 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 44 A C 2.391 179.966 177.584 -0.015 0.000 1.164 44 A CA 1.590 53.658 52.037 0.051 0.000 0.644 44 A CB -0.504 18.530 19.000 0.057 0.000 0.805 44 A HN 0.409 nan 8.150 nan 0.000 0.449 45 A N -0.849 121.926 122.820 -0.076 0.000 2.169 45 A HA 0.407 4.726 4.320 -0.002 0.000 0.212 45 A C 0.993 178.496 177.584 -0.135 0.000 1.153 45 A CA -0.125 51.849 52.037 -0.105 0.000 0.756 45 A CB -0.323 18.602 19.000 -0.124 0.000 0.813 45 A HN 0.440 nan 8.150 nan 0.000 0.471 46 L N 0.438 121.564 121.223 -0.162 0.000 2.473 46 L HA 0.197 4.536 4.340 -0.002 0.000 0.268 46 L C -2.056 174.779 176.870 -0.059 0.000 1.215 46 L CA -1.857 52.904 54.840 -0.132 0.000 0.823 46 L CB -0.056 41.929 42.059 -0.123 0.000 1.099 46 L HN 0.052 nan 8.230 nan 0.000 0.483 47 P HA -0.045 nan 4.420 nan 0.000 0.265 47 P C 0.107 177.404 177.300 -0.005 0.000 1.187 47 P CA 0.125 63.213 63.100 -0.020 0.000 0.766 47 P CB 0.723 32.413 31.700 -0.016 0.000 0.820 48 A N 3.587 126.408 122.820 0.002 0.000 1.896 48 A HA -0.283 4.036 4.320 -0.002 0.000 0.220 48 A C 1.751 179.351 177.584 0.026 0.000 1.206 48 A CA 2.304 54.350 52.037 0.015 0.000 0.647 48 A CB -1.230 17.777 19.000 0.011 0.000 0.828 48 A HN 0.530 nan 8.150 nan 0.000 0.455 49 D N -1.078 119.334 120.400 0.020 0.000 2.144 49 D HA -0.117 4.521 4.640 -0.002 0.000 0.200 49 D C 1.904 178.222 176.300 0.030 0.000 0.978 49 D CA 1.356 55.371 54.000 0.026 0.000 0.833 49 D CB -0.392 40.419 40.800 0.018 0.000 0.961 49 D HN 0.762 nan 8.370 nan 0.000 0.470 50 E N 0.390 120.601 120.200 0.018 0.000 2.047 50 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 50 E C 1.976 178.590 176.600 0.024 0.000 0.987 50 E CA 0.965 57.372 56.400 0.012 0.000 0.799 50 E CB 0.041 29.738 29.700 -0.005 0.000 0.752 50 E HN 0.023 nan 8.360 nan 0.000 0.449 51 S N -0.235 115.485 115.700 0.034 0.000 2.370 51 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 51 S C 2.018 176.708 174.600 0.150 0.000 1.033 51 S CA 1.360 59.606 58.200 0.077 0.000 1.011 51 S CB -0.309 62.950 63.200 0.100 0.000 0.852 51 S HN 0.433 nan 8.310 nan 0.000 0.457 52 A N 1.265 124.158 122.820 0.122 0.000 1.902 52 A HA 0.173 4.491 4.320 -0.002 0.000 0.217 52 A C 2.462 180.128 177.584 0.136 0.000 1.181 52 A CA 1.913 54.028 52.037 0.130 0.000 0.623 52 A CB -1.368 17.679 19.000 0.079 0.000 0.818 52 A HN 0.758 nan 8.150 nan 0.000 0.443 53 A N -0.328 122.553 122.820 0.102 0.000 1.902 53 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 53 A C 2.130 179.801 177.584 0.146 0.000 1.181 53 A CA 1.774 53.877 52.037 0.109 0.000 0.623 53 A CB -0.366 18.676 19.000 0.070 0.000 0.818 53 A HN 0.546 nan 8.150 nan 0.000 0.443 54 K N -1.422 119.035 120.400 0.095 0.000 2.062 54 K HA -0.066 4.252 4.320 -0.002 0.000 0.205 54 K C 2.015 178.695 176.600 0.132 0.000 1.051 54 K CA 1.060 57.388 56.287 0.069 0.000 0.941 54 K CB -0.296 32.175 32.500 -0.048 0.000 0.719 54 K HN 0.533 nan 8.250 nan 0.000 0.440 55 H N 0.522 119.676 119.070 0.140 0.000 2.387 55 H HA -0.047 4.508 4.556 -0.002 0.000 0.299 55 H C 2.073 177.486 175.328 0.141 0.000 1.090 55 H CA 1.545 57.672 56.048 0.131 0.000 1.332 55 H CB -0.028 29.783 29.762 0.082 0.000 1.386 55 H HN 0.240 nan 8.280 nan 0.000 0.516 56 A N 0.395 123.370 122.820 0.259 0.000 1.902 56 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 56 A C 2.412 180.117 177.584 0.201 0.000 1.181 56 A CA 1.382 53.529 52.037 0.183 0.000 0.623 56 A CB -1.157 17.930 19.000 0.145 0.000 0.818 56 A HN 0.592 nan 8.150 nan 0.000 0.443 57 W N 0.151 121.505 121.300 0.089 0.000 2.358 57 W HA -0.136 4.523 4.660 -0.002 0.000 0.303 57 W C 1.726 178.347 176.519 0.170 0.000 1.208 57 W CA 1.677 59.108 57.345 0.144 0.000 1.274 57 W CB -0.192 29.351 29.460 0.138 0.000 1.138 57 W HN 0.294 nan 8.180 nan 0.000 0.515 58 L N 0.486 121.969 121.223 0.432 0.000 2.017 58 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 58 L C 2.331 179.213 176.870 0.021 0.000 1.073 58 L CA 1.888 56.881 54.840 0.256 0.000 0.745 58 L CB -1.438 40.782 42.059 0.268 0.000 0.894 58 L HN 0.143 nan 8.230 nan 0.000 0.432 59 L N -0.289 120.961 121.223 0.044 0.000 2.046 59 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 59 L C 2.521 179.320 176.870 -0.118 0.000 1.077 59 L CA 1.950 56.780 54.840 -0.017 0.000 0.747 59 L CB -0.754 41.322 42.059 0.028 0.000 0.896 59 L HN 0.453 nan 8.230 nan 0.000 0.432 60 E N -0.951 119.129 120.200 -0.200 0.000 2.160 60 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 60 E C 1.349 177.578 176.600 -0.618 0.000 0.991 60 E CA 1.620 57.775 56.400 -0.408 0.000 0.810 60 E CB -0.138 29.244 29.700 -0.530 0.000 0.742 60 E HN 0.612 nan 8.360 nan 0.000 0.466 61 H N -0.427 118.395 119.070 -0.413 0.000 2.487 61 H HA 0.122 4.677 4.556 -0.002 0.000 0.290 61 H C 1.153 176.330 175.328 -0.252 0.000 1.081 61 H CA 0.215 55.994 56.048 -0.449 0.000 1.116 61 H CB 0.522 29.741 29.762 -0.905 0.000 1.560 61 H HN 0.261 nan 8.280 nan 0.000 0.548 62 E N 1.695 121.836 120.200 -0.098 0.000 2.058 62 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 62 E C 1.712 178.362 176.600 0.084 0.000 0.997 62 E CA 0.847 57.236 56.400 -0.018 0.000 0.801 62 E CB 0.347 30.041 29.700 -0.011 0.000 0.746 62 E HN 0.304 nan 8.360 nan 0.000 0.450 63 R N 0.641 121.159 120.500 0.029 0.000 2.090 63 R HA -0.072 4.267 4.340 -0.002 0.000 0.228 63 R C 1.913 178.233 176.300 0.034 0.000 1.110 63 R CA 1.064 57.184 56.100 0.034 0.000 0.973 63 R CB -0.630 29.673 30.300 0.004 0.000 0.869 63 R HN 0.272 nan 8.270 nan 0.000 0.440 64 D N 0.835 121.252 120.400 0.028 0.000 2.182 64 D HA -0.138 4.500 4.640 -0.002 0.000 0.201 64 D C 1.803 178.126 176.300 0.039 0.000 0.986 64 D CA 1.044 55.063 54.000 0.031 0.000 0.847 64 D CB 0.043 40.869 40.800 0.043 0.000 0.942 64 D HN 0.209 nan 8.370 nan 0.000 0.467 65 L N 0.082 121.348 121.223 0.071 0.000 2.554 65 L HA 0.209 4.548 4.340 -0.002 0.000 0.225 65 L C 1.028 177.979 176.870 0.134 0.000 1.104 65 L CA -0.288 54.620 54.840 0.113 0.000 0.866 65 L CB 0.089 42.230 42.059 0.137 0.000 1.047 65 L HN -0.163 nan 8.230 nan 0.000 0.468 66 A N 0.399 123.286 122.820 0.111 0.000 2.462 66 A HA 0.235 4.554 4.320 -0.002 0.000 0.243 66 A C 0.221 177.745 177.584 -0.100 0.000 1.076 66 A CA 0.226 52.224 52.037 -0.065 0.000 0.773 66 A CB 0.163 19.119 19.000 -0.073 0.000 1.010 66 A HN 0.406 nan 8.150 nan 0.000 0.493 67 Q N 1.467 121.159 119.800 -0.180 0.000 2.719 67 Q HA 0.434 4.773 4.340 -0.002 0.000 0.376 67 Q C 0.571 176.491 176.000 -0.132 0.000 0.856 67 Q CA 0.205 55.933 55.803 -0.126 0.000 1.038 67 Q CB 0.854 29.520 28.738 -0.119 0.000 1.418 67 Q HN 1.635 nan 8.270 nan 0.000 0.395 68 G N 0.897 109.623 108.800 -0.123 0.000 2.562 68 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.250 68 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.250 68 G C -0.324 174.499 174.900 -0.127 0.000 1.269 68 G CA -0.270 44.769 45.100 -0.101 0.000 0.919 68 G HN 0.367 nan 8.290 nan 0.000 0.574 69 S N -0.176 115.469 115.700 -0.092 0.000 2.632 69 S HA 0.912 5.380 4.470 -0.002 0.000 0.289 69 S C -0.370 174.193 174.600 -0.061 0.000 1.115 69 S CA -0.916 57.235 58.200 -0.082 0.000 0.889 69 S CB 2.173 65.338 63.200 -0.057 0.000 1.116 69 S HN 0.791 nan 8.310 nan 0.000 0.486 70 R N 0.628 121.101 120.500 -0.045 0.000 2.867 70 R HA 0.604 4.943 4.340 -0.002 0.000 0.268 70 R C -3.126 173.168 176.300 -0.011 0.000 1.014 70 R CA -2.532 53.553 56.100 -0.026 0.000 0.946 70 R CB 0.583 30.873 30.300 -0.018 0.000 1.208 70 R HN 0.349 nan 8.270 nan 0.000 0.477 71 P HA 0.118 nan 4.420 nan 0.000 0.268 71 P C -0.605 176.704 177.300 0.015 0.000 1.205 71 P CA -0.178 62.920 63.100 -0.002 0.000 0.771 71 P CB 0.423 32.118 31.700 -0.008 0.000 0.858 72 A N 5.476 128.311 122.820 0.025 0.000 2.425 72 A HA 0.380 4.699 4.320 -0.002 0.000 0.242 72 A C -2.046 175.565 177.584 0.044 0.000 1.077 72 A CA -1.255 50.810 52.037 0.047 0.000 0.781 72 A CB -1.353 17.688 19.000 0.067 0.000 1.020 72 A HN 0.407 nan 8.150 nan 0.000 0.494 73 P HA 0.192 nan 4.420 nan 0.000 0.260 73 P C 1.012 178.340 177.300 0.047 0.000 1.185 73 P CA 1.954 65.084 63.100 0.051 0.000 0.763 73 P CB 0.386 32.123 31.700 0.062 0.000 0.776 74 G N 3.243 112.060 108.800 0.028 0.000 2.212 74 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.266 74 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.266 74 G C 1.193 176.095 174.900 0.004 0.000 0.978 74 G CA 0.536 45.647 45.100 0.019 0.000 0.632 74 G HN 0.656 nan 8.290 nan 0.000 0.537 75 A N -0.082 122.739 122.820 0.002 0.000 1.858 75 A HA 0.230 4.549 4.320 -0.002 0.000 0.216 75 A C 2.603 180.140 177.584 -0.079 0.000 1.190 75 A CA 2.737 54.753 52.037 -0.034 0.000 0.617 75 A CB -0.679 18.305 19.000 -0.027 0.000 0.827 75 A HN 1.093 nan 8.150 nan 0.000 0.443 76 V N 0.196 120.077 119.914 -0.056 0.000 2.287 76 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 76 V C 2.523 178.569 176.094 -0.080 0.000 1.053 76 V CA 2.595 64.857 62.300 -0.063 0.000 1.027 76 V CB -0.979 30.819 31.823 -0.041 0.000 0.646 76 V HN 0.653 nan 8.190 nan 0.000 0.447 77 E N -0.038 120.123 120.200 -0.066 0.000 2.077 77 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 77 E C 1.946 178.484 176.600 -0.103 0.000 0.989 77 E CA 1.246 57.601 56.400 -0.074 0.000 0.800 77 E CB -0.438 29.232 29.700 -0.050 0.000 0.746 77 E HN 0.469 nan 8.360 nan 0.000 0.452 78 L N 0.227 121.393 121.223 -0.096 0.000 2.017 78 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 78 L C 2.078 178.831 176.870 -0.195 0.000 1.073 78 L CA 1.420 56.186 54.840 -0.122 0.000 0.745 78 L CB -0.403 41.630 42.059 -0.044 0.000 0.894 78 L HN 0.015 nan 8.230 nan 0.000 0.432 79 V N 0.063 119.849 119.914 -0.213 0.000 2.343 79 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 79 V C 2.753 178.694 176.094 -0.254 0.000 1.051 79 V CA 2.102 64.241 62.300 -0.268 0.000 1.036 79 V CB -0.703 30.965 31.823 -0.259 0.000 0.654 79 V HN 0.458 nan 8.190 nan 0.000 0.451 80 R N -0.164 120.218 120.500 -0.196 0.000 2.081 80 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 80 R C 2.365 178.538 176.300 -0.211 0.000 1.131 80 R CA 1.666 57.657 56.100 -0.182 0.000 0.960 80 R CB -0.325 29.895 30.300 -0.133 0.000 0.856 80 R HN 0.526 nan 8.270 nan 0.000 0.436 81 E N 1.330 121.397 120.200 -0.221 0.000 2.058 81 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 81 E C 1.835 178.215 176.600 -0.368 0.000 0.997 81 E CA 1.418 57.663 56.400 -0.259 0.000 0.801 81 E CB -0.293 29.265 29.700 -0.236 0.000 0.746 81 E HN 0.257 nan 8.360 nan 0.000 0.450 82 L N -0.095 120.875 121.223 -0.422 0.000 2.017 82 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 82 L C 2.594 179.199 176.870 -0.442 0.000 1.073 82 L CA 1.242 55.752 54.840 -0.551 0.000 0.745 82 L CB -0.681 41.040 42.059 -0.563 0.000 0.894 82 L HN 0.237 nan 8.230 nan 0.000 0.432 83 A N 0.370 122.990 122.820 -0.334 0.000 1.902 83 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 83 A C 2.402 179.841 177.584 -0.243 0.000 1.181 83 A CA 1.733 53.607 52.037 -0.271 0.000 0.623 83 A CB -1.324 17.521 19.000 -0.258 0.000 0.818 83 A HN 0.456 nan 8.150 nan 0.000 0.443 84 G N -0.603 108.045 108.800 -0.252 0.000 2.450 84 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 84 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 84 G C 1.670 176.422 174.900 -0.247 0.000 1.130 84 G CA 0.870 45.838 45.100 -0.219 0.000 0.760 84 G HN 0.595 nan 8.290 nan 0.000 0.557 85 R N -0.255 120.020 120.500 -0.375 0.000 2.276 85 R HA 0.194 4.533 4.340 -0.002 0.000 0.203 85 R C 1.853 178.003 176.300 -0.251 0.000 1.017 85 R CA 0.503 56.342 56.100 -0.435 0.000 1.010 85 R CB 0.023 29.742 30.300 -0.967 0.000 0.900 85 R HN 0.393 nan 8.270 nan 0.000 0.469 86 G N -0.254 108.433 108.800 -0.188 0.000 2.136 86 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.242 86 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.242 86 G C -0.225 174.683 174.900 0.013 0.000 0.989 86 G CA -0.330 44.724 45.100 -0.077 0.000 0.682 86 G HN 0.145 nan 8.290 nan 0.000 0.522 87 Y N 0.550 120.710 120.300 -0.234 0.000 2.457 87 Y HA 0.483 5.032 4.550 -0.002 0.000 0.341 87 Y C 1.370 177.060 175.900 -0.351 0.000 1.240 87 Y CA -1.002 56.923 58.100 -0.292 0.000 1.437 87 Y CB 0.482 38.781 38.460 -0.267 0.000 1.328 87 Y HN 0.057 nan 8.280 nan 0.000 0.588 88 R N 3.204 123.460 120.500 -0.406 0.000 2.254 88 R HA 0.449 4.788 4.340 -0.002 0.000 0.318 88 R C -0.982 175.099 176.300 -0.366 0.000 1.031 88 R CA -0.489 55.276 56.100 -0.557 0.000 0.905 88 R CB 0.340 29.921 30.300 -1.198 0.000 1.050 88 R HN 0.609 nan 8.270 nan 0.000 0.456 89 L N 1.457 122.655 121.223 -0.041 0.000 2.365 89 L HA 0.704 5.043 4.340 -0.002 0.000 0.273 89 L C 0.662 178.007 176.870 0.791 0.000 1.000 89 L CA -0.932 54.089 54.840 0.302 0.000 0.819 89 L CB 2.317 44.312 42.059 -0.106 0.000 1.284 89 L HN 0.623 nan 8.230 nan 0.000 0.418 90 G N 2.716 112.125 108.800 1.014 0.000 2.658 90 G HA2 0.768 4.727 3.960 -0.002 0.000 0.292 90 G HA3 0.768 4.727 3.960 -0.002 0.000 0.292 90 G C -1.343 173.917 174.900 0.600 0.000 1.320 90 G CA -0.443 45.158 45.100 0.834 0.000 0.933 90 G HN 0.239 nan 8.290 nan 0.000 0.476 91 I N 0.442 121.168 120.570 0.260 0.000 2.509 91 I HA 0.467 4.636 4.170 -0.002 0.000 0.293 91 I C -1.167 174.996 176.117 0.076 0.000 1.020 91 I CA -0.909 60.452 61.300 0.102 0.000 1.088 91 I CB 1.664 39.581 38.000 -0.138 0.000 1.267 91 I HN 0.315 nan 8.210 nan 0.000 0.430 92 L N 5.809 127.084 121.223 0.086 0.000 2.372 92 L HA 0.647 4.986 4.340 -0.002 0.000 0.273 92 L C -0.504 176.388 176.870 0.037 0.000 0.989 92 L CA 0.255 55.120 54.840 0.041 0.000 0.841 92 L CB 1.503 43.585 42.059 0.039 0.000 1.225 92 L HN 0.734 nan 8.230 nan 0.000 0.414 93 T N 2.821 117.375 114.554 0.001 0.000 2.903 93 T HA 0.424 4.773 4.350 -0.002 0.000 0.299 93 T C 0.941 175.613 174.700 -0.047 0.000 1.093 93 T CA -0.245 61.849 62.100 -0.009 0.000 1.002 93 T CB 1.346 70.212 68.868 -0.003 0.000 1.127 93 T HN 0.772 nan 8.240 nan 0.000 0.488 94 R N 2.355 122.811 120.500 -0.073 0.000 2.189 94 R HA 0.117 4.456 4.340 -0.002 0.000 0.218 94 R C 0.369 176.634 176.300 -0.059 0.000 1.074 94 R CA 0.445 56.489 56.100 -0.093 0.000 0.991 94 R CB -0.432 29.788 30.300 -0.133 0.000 0.883 94 R HN 0.327 nan 8.270 nan 0.000 0.457 95 N N 1.691 120.366 118.700 -0.041 0.000 2.479 95 N HA 0.126 4.865 4.740 -0.002 0.000 0.257 95 N C -0.408 175.085 175.510 -0.028 0.000 1.232 95 N CA 0.475 53.507 53.050 -0.030 0.000 0.920 95 N CB 0.708 39.181 38.487 -0.023 0.000 1.105 95 N HN 0.391 nan 8.380 nan 0.000 0.444 96 A N 1.345 124.151 122.820 -0.023 0.000 2.531 96 A HA -0.011 4.308 4.320 -0.002 0.000 0.236 96 A C 1.615 179.192 177.584 -0.010 0.000 1.062 96 A CA -0.150 51.876 52.037 -0.019 0.000 0.760 96 A CB 0.039 19.030 19.000 -0.015 0.000 0.995 96 A HN 0.831 nan 8.150 nan 0.000 0.501 97 R N 0.889 121.383 120.500 -0.010 0.000 2.091 97 R HA -0.214 4.125 4.340 -0.002 0.000 0.238 97 R C 1.456 177.773 176.300 0.029 0.000 1.136 97 R CA 2.326 58.428 56.100 0.002 0.000 0.959 97 R CB -0.280 30.015 30.300 -0.008 0.000 0.856 97 R HN 0.895 nan 8.270 nan 0.000 0.437 98 E N 0.823 121.034 120.200 0.019 0.000 2.085 98 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 98 E C 1.975 178.614 176.600 0.065 0.000 0.994 98 E CA 1.498 57.923 56.400 0.041 0.000 0.801 98 E CB -0.309 29.400 29.700 0.015 0.000 0.743 98 E HN 0.340 nan 8.360 nan 0.000 0.453 99 L N 0.057 121.298 121.223 0.029 0.000 2.056 99 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 99 L C 2.241 179.117 176.870 0.010 0.000 1.078 99 L CA 1.237 56.086 54.840 0.015 0.000 0.749 99 L CB -0.269 41.789 42.059 -0.002 0.000 0.901 99 L HN 0.214 nan 8.230 nan 0.000 0.433 100 A N -1.040 121.786 122.820 0.010 0.000 1.902 100 A HA -0.328 3.991 4.320 -0.002 0.000 0.217 100 A C 2.072 179.656 177.584 -0.001 0.000 1.181 100 A CA 1.948 53.978 52.037 -0.012 0.000 0.623 100 A CB -0.937 18.048 19.000 -0.025 0.000 0.818 100 A HN 0.656 nan 8.150 nan 0.000 0.443 101 H N -0.330 118.718 119.070 -0.037 0.000 2.321 101 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 101 H C 1.835 177.155 175.328 -0.014 0.000 1.087 101 H CA 2.059 58.094 56.048 -0.021 0.000 1.319 101 H CB -0.258 29.500 29.762 -0.007 0.000 1.379 101 H HN 0.117 nan 8.280 nan 0.000 0.501 102 V N -0.054 119.837 119.914 -0.038 0.000 2.343 102 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 102 V C 2.414 178.445 176.094 -0.104 0.000 1.051 102 V CA 2.284 64.537 62.300 -0.079 0.000 1.036 102 V CB -0.816 31.006 31.823 -0.002 0.000 0.654 102 V HN 0.583 nan 8.190 nan 0.000 0.451 103 T N 0.391 114.899 114.554 -0.076 0.000 2.708 103 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 103 T C 1.907 176.554 174.700 -0.089 0.000 1.037 103 T CA 1.612 63.669 62.100 -0.072 0.000 1.146 103 T CB -0.339 68.495 68.868 -0.057 0.000 0.865 103 T HN 0.286 nan 8.240 nan 0.000 0.435 104 L N 0.872 122.026 121.223 -0.115 0.000 2.013 104 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 104 L C 2.956 179.764 176.870 -0.105 0.000 1.073 104 L CA 1.312 56.092 54.840 -0.101 0.000 0.753 104 L CB -0.577 41.421 42.059 -0.101 0.000 0.890 104 L HN 0.240 nan 8.230 nan 0.000 0.432 105 E N 0.145 120.229 120.200 -0.193 0.000 2.058 105 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 105 E C 2.287 178.834 176.600 -0.089 0.000 0.997 105 E CA 1.486 57.789 56.400 -0.162 0.000 0.801 105 E CB -0.253 29.312 29.700 -0.224 0.000 0.746 105 E HN 0.504 nan 8.360 nan 0.000 0.450 106 A N 1.816 124.587 122.820 -0.081 0.000 1.940 106 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 106 A C 2.211 179.770 177.584 -0.042 0.000 1.176 106 A CA 1.512 53.517 52.037 -0.053 0.000 0.631 106 A CB -0.738 18.233 19.000 -0.049 0.000 0.814 106 A HN 0.404 nan 8.150 nan 0.000 0.446 107 I N -4.592 115.953 120.570 -0.041 0.000 3.875 107 I HA 0.462 4.631 4.170 -0.002 0.000 0.329 107 I C 1.063 177.166 176.117 -0.023 0.000 1.295 107 I CA 0.513 61.795 61.300 -0.030 0.000 1.129 107 I CB -0.359 37.624 38.000 -0.028 0.000 1.008 107 I HN 0.352 nan 8.210 nan 0.000 0.413 108 G N 2.457 111.241 108.800 -0.026 0.000 2.198 108 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.257 108 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.257 108 G C 0.256 175.153 174.900 -0.005 0.000 1.042 108 G CA 0.454 45.542 45.100 -0.019 0.000 0.791 108 G HN 0.503 nan 8.290 nan 0.000 0.502 109 L N -0.947 120.289 121.223 0.022 0.000 3.016 109 L HA 0.388 4.727 4.340 -0.002 0.000 0.267 109 L C 2.489 179.461 176.870 0.170 0.000 1.182 109 L CA 0.565 55.456 54.840 0.086 0.000 0.997 109 L CB 0.101 42.251 42.059 0.150 0.000 1.354 109 L HN 0.317 nan 8.230 nan 0.000 0.569 110 A N -0.045 122.828 122.820 0.089 0.000 2.019 110 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 110 A C 1.543 179.223 177.584 0.159 0.000 1.164 110 A CA 1.587 53.691 52.037 0.112 0.000 0.644 110 A CB -0.195 18.791 19.000 -0.024 0.000 0.805 110 A HN 0.308 nan 8.150 nan 0.000 0.449 111 D N -1.256 119.196 120.400 0.088 0.000 2.349 111 D HA 0.036 4.675 4.640 -0.002 0.000 0.224 111 D C 1.183 177.489 176.300 0.010 0.000 1.029 111 D CA 0.374 54.407 54.000 0.056 0.000 0.879 111 D CB -0.227 40.584 40.800 0.019 0.000 0.906 111 D HN 0.452 nan 8.370 nan 0.000 0.528 112 C N -0.044 119.244 119.300 -0.020 0.000 2.696 112 C HA 0.214 4.673 4.460 -0.002 0.000 0.264 112 C C 0.412 175.125 174.990 -0.461 0.000 1.288 112 C CA -0.368 58.483 59.018 -0.278 0.000 1.717 112 C CB -1.105 26.363 27.740 -0.453 0.000 1.893 112 C HN 0.012 nan 8.230 nan 0.000 0.577 113 F N 0.614 120.611 119.950 0.079 0.000 2.547 113 F HA 0.579 5.105 4.527 -0.002 0.000 0.316 113 F C 0.427 176.309 175.800 0.135 0.000 1.121 113 F CA -0.721 57.360 58.000 0.136 0.000 0.911 113 F CB 0.644 39.734 39.000 0.150 0.000 1.179 113 F HN -0.038 nan 8.300 nan 0.000 0.443 114 A N 2.616 125.626 122.820 0.318 0.000 2.511 114 A HA 0.171 4.490 4.320 -0.002 0.000 0.242 114 A C 1.233 178.962 177.584 0.242 0.000 1.069 114 A CA -0.181 52.002 52.037 0.244 0.000 0.763 114 A CB 0.195 19.338 19.000 0.239 0.000 1.001 114 A HN 0.984 nan 8.150 nan 0.000 0.498 115 E N 1.954 122.257 120.200 0.172 0.000 2.110 115 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 115 E C 2.113 178.772 176.600 0.098 0.000 0.988 115 E CA 1.317 57.795 56.400 0.130 0.000 0.804 115 E CB -0.145 29.593 29.700 0.063 0.000 0.745 115 E HN 0.844 nan 8.360 nan 0.000 0.458 116 A N 1.435 124.312 122.820 0.095 0.000 2.067 116 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 116 A C 1.260 178.886 177.584 0.070 0.000 1.158 116 A CA 1.254 53.330 52.037 0.065 0.000 0.661 116 A CB -0.029 19.007 19.000 0.061 0.000 0.801 116 A HN 0.056 nan 8.150 nan 0.000 0.452 117 D N -0.690 119.799 120.400 0.148 0.000 2.328 117 D HA 0.160 4.798 4.640 -0.002 0.000 0.221 117 D C -0.210 176.187 176.300 0.161 0.000 1.072 117 D CA 0.266 54.369 54.000 0.171 0.000 0.850 117 D CB 0.393 41.440 40.800 0.410 0.000 0.922 117 D HN 0.133 nan 8.370 nan 0.000 0.516 118 V N 2.408 122.387 119.914 0.109 0.000 2.320 118 V HA 0.203 4.322 4.120 -0.002 0.000 0.265 118 V C 0.200 176.300 176.094 0.009 0.000 1.048 118 V CA -0.456 61.867 62.300 0.038 0.000 0.865 118 V CB 1.031 32.864 31.823 0.018 0.000 1.043 118 V HN -0.012 nan 8.190 nan 0.000 0.474 119 L N 5.209 126.429 121.223 -0.004 0.000 2.265 119 L HA 0.704 5.043 4.340 -0.002 0.000 0.289 119 L C 0.905 177.761 176.870 -0.025 0.000 1.033 119 L CA -0.027 54.800 54.840 -0.022 0.000 0.814 119 L CB 1.221 43.258 42.059 -0.038 0.000 1.203 119 L HN 0.689 nan 8.230 nan 0.000 0.423 120 G N 1.585 110.369 108.800 -0.028 0.000 2.795 120 G HA2 0.273 4.231 3.960 -0.002 0.000 0.267 120 G HA3 0.273 4.231 3.960 -0.002 0.000 0.267 120 G C 0.653 175.529 174.900 -0.040 0.000 1.362 120 G CA -0.553 44.528 45.100 -0.031 0.000 1.048 120 G HN 0.683 nan 8.290 nan 0.000 0.547 121 R N -0.643 119.832 120.500 -0.042 0.000 2.134 121 R HA -0.161 4.178 4.340 -0.002 0.000 0.248 121 R C 1.188 177.460 176.300 -0.047 0.000 1.143 121 R CA 2.356 58.428 56.100 -0.048 0.000 0.957 121 R CB -0.203 30.072 30.300 -0.042 0.000 0.867 121 R HN 0.480 nan 8.270 nan 0.000 0.441 122 D N -0.665 119.711 120.400 -0.040 0.000 2.340 122 D HA -0.027 4.612 4.640 -0.002 0.000 0.220 122 D C 0.742 177.016 176.300 -0.042 0.000 1.039 122 D CA 0.597 54.573 54.000 -0.040 0.000 0.866 122 D CB 0.387 41.167 40.800 -0.034 0.000 0.913 122 D HN 0.323 nan 8.370 nan 0.000 0.523 123 E N -0.050 120.124 120.200 -0.043 0.000 2.489 123 E HA 0.373 4.722 4.350 -0.002 0.000 0.204 123 E C -0.017 176.551 176.600 -0.053 0.000 1.006 123 E CA -0.084 56.288 56.400 -0.045 0.000 0.936 123 E CB 1.111 30.786 29.700 -0.041 0.000 1.002 123 E HN 0.119 nan 8.360 nan 0.000 0.488 124 A N 1.056 123.842 122.820 -0.056 0.000 2.594 124 A HA 0.539 4.857 4.320 -0.002 0.000 0.296 124 A C -2.753 174.791 177.584 -0.066 0.000 1.061 124 A CA -1.401 50.601 52.037 -0.059 0.000 0.689 124 A CB 0.761 19.729 19.000 -0.053 0.000 1.280 124 A HN -0.100 nan 8.150 nan 0.000 0.406 125 P HA 0.384 nan 4.420 nan 0.000 0.270 125 P C -2.673 174.602 177.300 -0.042 0.000 1.223 125 P CA -0.836 62.204 63.100 -0.100 0.000 0.785 125 P CB -0.586 31.005 31.700 -0.181 0.000 0.923 126 P HA 0.098 nan 4.420 nan 0.000 0.265 126 P C -0.017 177.291 177.300 0.013 0.000 1.193 126 P CA 0.294 63.377 63.100 -0.028 0.000 0.765 126 P CB 0.262 31.958 31.700 -0.007 0.000 0.823 127 K N 4.468 124.784 120.400 -0.142 0.000 2.469 127 K HA 0.042 4.361 4.320 -0.002 0.000 0.274 127 K C -1.388 175.129 176.600 -0.139 0.000 0.983 127 K CA -0.724 55.475 56.287 -0.146 0.000 0.974 127 K CB -0.038 32.311 32.500 -0.252 0.000 0.913 127 K HN 0.432 nan 8.250 nan 0.000 0.493 128 P HA 0.024 nan 4.420 nan 0.000 0.254 128 P C -0.742 176.494 177.300 -0.107 0.000 1.494 128 P CA -0.021 63.043 63.100 -0.061 0.000 0.961 128 P CB 0.216 31.892 31.700 -0.042 0.000 1.493 129 H N 2.547 121.594 119.070 -0.038 0.000 3.001 129 H HA 0.020 4.575 4.556 -0.002 0.000 0.334 129 H C -1.164 174.141 175.328 -0.037 0.000 1.034 129 H CA -0.355 55.671 56.048 -0.037 0.000 1.420 129 H CB 0.535 30.270 29.762 -0.045 0.000 1.405 129 H HN 0.187 nan 8.280 nan 0.000 0.593 130 P HA -0.024 nan 4.420 nan 0.000 0.241 130 P C 1.505 178.814 177.300 0.014 0.000 1.191 130 P CA 0.618 63.736 63.100 0.030 0.000 0.771 130 P CB 0.076 31.785 31.700 0.014 0.000 0.929 131 G N 1.330 110.143 108.800 0.021 0.000 2.505 131 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 131 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 131 G C 1.782 176.657 174.900 -0.040 0.000 1.145 131 G CA 1.068 46.157 45.100 -0.018 0.000 0.761 131 G HN 0.368 nan 8.290 nan 0.000 0.571 132 G N 0.590 109.368 108.800 -0.036 0.000 2.418 132 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.217 132 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.217 132 G C 1.803 176.657 174.900 -0.078 0.000 1.158 132 G CA 0.710 45.776 45.100 -0.056 0.000 0.771 132 G HN 0.435 nan 8.290 nan 0.000 0.545 133 L N -0.127 121.064 121.223 -0.055 0.000 2.156 133 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 133 L C 2.827 179.643 176.870 -0.090 0.000 1.095 133 L CA 0.309 55.109 54.840 -0.066 0.000 0.770 133 L CB -0.292 41.753 42.059 -0.024 0.000 0.914 133 L HN 0.190 nan 8.230 nan 0.000 0.439 134 L N -0.128 121.054 121.223 -0.069 0.000 2.093 134 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 134 L C 2.662 179.471 176.870 -0.102 0.000 1.085 134 L CA 1.204 56.002 54.840 -0.069 0.000 0.755 134 L CB -0.500 41.532 42.059 -0.044 0.000 0.904 134 L HN 0.245 nan 8.230 nan 0.000 0.435 135 K N 0.831 121.161 120.400 -0.118 0.000 2.032 135 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 135 K C 2.134 178.586 176.600 -0.246 0.000 1.048 135 K CA 1.413 57.613 56.287 -0.145 0.000 0.927 135 K CB -0.093 32.331 32.500 -0.127 0.000 0.712 135 K HN 0.223 nan 8.250 nan 0.000 0.441 136 L N 0.417 121.429 121.223 -0.352 0.000 2.056 136 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 136 L C 2.688 179.203 176.870 -0.592 0.000 1.078 136 L CA 1.148 55.553 54.840 -0.724 0.000 0.749 136 L CB -0.621 40.903 42.059 -0.890 0.000 0.901 136 L HN 0.304 nan 8.230 nan 0.000 0.433 137 A N -0.393 122.274 122.820 -0.254 0.000 1.917 137 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 137 A C 2.337 179.891 177.584 -0.049 0.000 1.182 137 A CA 1.919 53.913 52.037 -0.071 0.000 0.633 137 A CB -0.508 18.467 19.000 -0.040 0.000 0.819 137 A HN 0.420 nan 8.150 nan 0.000 0.448 138 E N 0.114 120.262 120.200 -0.087 0.000 2.047 138 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 138 E C 2.279 178.860 176.600 -0.032 0.000 0.987 138 E CA 1.241 57.611 56.400 -0.050 0.000 0.799 138 E CB -0.335 29.331 29.700 -0.056 0.000 0.752 138 E HN 0.469 nan 8.360 nan 0.000 0.449 139 A N 0.591 123.348 122.820 -0.106 0.000 1.933 139 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 139 A C 1.755 179.423 177.584 0.139 0.000 1.175 139 A CA 1.299 53.302 52.037 -0.056 0.000 0.628 139 A CB -0.939 17.945 19.000 -0.193 0.000 0.814 139 A HN 0.383 nan 8.150 nan 0.000 0.444 140 W N -0.662 120.659 121.300 0.035 0.000 3.139 140 W HA 0.206 4.866 4.660 -0.002 0.000 0.260 140 W C 0.263 176.768 176.519 -0.023 0.000 1.312 140 W CA 0.098 57.467 57.345 0.041 0.000 1.606 140 W CB -0.930 28.559 29.460 0.048 0.000 1.118 140 W HN 0.541 nan 8.180 nan 0.000 0.675 141 D N 0.522 121.019 120.400 0.161 0.000 2.802 141 D HA -0.195 4.444 4.640 -0.002 0.000 0.229 141 D C -0.830 175.484 176.300 0.022 0.000 1.203 141 D CA 0.636 54.678 54.000 0.070 0.000 0.712 141 D CB -0.896 39.943 40.800 0.065 0.000 0.973 141 D HN -0.033 nan 8.370 nan 0.000 0.407 142 V N 0.810 120.716 119.914 -0.014 0.000 2.789 142 V HA 0.574 4.693 4.120 -0.002 0.000 0.311 142 V C -0.029 176.029 176.094 -0.060 0.000 1.073 142 V CA -0.171 62.063 62.300 -0.109 0.000 0.921 142 V CB 2.077 33.651 31.823 -0.415 0.000 1.009 142 V HN 0.337 nan 8.190 nan 0.000 0.426 143 S N 6.216 121.885 115.700 -0.052 0.000 2.546 143 S HA 0.198 4.667 4.470 -0.002 0.000 0.290 143 S C -1.526 173.059 174.600 -0.025 0.000 1.290 143 S CA -0.144 58.039 58.200 -0.029 0.000 1.069 143 S CB 1.046 64.233 63.200 -0.021 0.000 0.846 143 S HN 0.734 nan 8.310 nan 0.000 0.495 144 P HA -0.111 nan 4.420 nan 0.000 0.219 144 P C 1.591 178.889 177.300 -0.003 0.000 1.146 144 P CA 1.314 64.412 63.100 -0.003 0.000 0.808 144 P CB -0.094 31.602 31.700 -0.007 0.000 0.779 145 S N -1.727 113.969 115.700 -0.007 0.000 2.465 145 S HA -0.087 4.381 4.470 -0.002 0.000 0.241 145 S C 1.067 175.670 174.600 0.005 0.000 1.000 145 S CA 0.600 58.799 58.200 -0.002 0.000 0.964 145 S CB -0.566 62.632 63.200 -0.004 0.000 0.763 145 S HN 0.093 nan 8.310 nan 0.000 0.512 151 G N 2.168 111.076 108.800 0.180 0.000 2.663 151 G HA2 0.707 4.665 3.960 -0.002 0.000 0.299 151 G HA3 0.707 4.665 3.960 -0.002 0.000 0.299 151 G C -0.767 174.248 174.900 0.192 0.000 1.372 151 G CA 0.358 45.575 45.100 0.195 0.000 0.781 151 G HN 0.727 nan 8.290 nan 0.000 0.491 152 D N -2.094 118.415 120.400 0.182 0.000 2.556 152 D HA 0.198 4.837 4.640 -0.002 0.000 0.237 152 D C -0.805 175.624 176.300 0.215 0.000 1.296 152 D CA -0.079 54.045 54.000 0.206 0.000 0.807 152 D CB 0.504 41.426 40.800 0.205 0.000 1.084 152 D HN 0.262 nan 8.370 nan 0.000 0.510 153 Y N 0.279 120.495 120.300 -0.140 0.000 2.562 153 Y HA 0.341 4.890 4.550 -0.002 0.000 0.345 153 Y C 1.091 176.566 175.900 -0.708 0.000 1.045 153 Y CA -1.080 56.775 58.100 -0.407 0.000 1.028 153 Y CB 2.156 40.175 38.460 -0.735 0.000 1.297 153 Y HN -0.335 nan 8.280 nan 0.000 0.463 154 R N 2.677 122.424 120.500 -1.255 0.000 2.096 154 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 154 R C 1.706 177.673 176.300 -0.555 0.000 1.127 154 R CA 2.353 57.674 56.100 -1.298 0.000 0.968 154 R CB -0.481 29.041 30.300 -1.297 0.000 0.861 154 R HN 0.803 nan 8.270 nan 0.000 0.440 155 F N -0.421 119.447 119.950 -0.137 0.000 2.269 155 F HA -0.120 4.406 4.527 -0.001 0.000 0.301 155 F C 1.415 177.183 175.800 -0.054 0.000 1.082 155 F CA 0.519 58.493 58.000 -0.044 0.000 1.360 155 F CB -0.342 38.695 39.000 0.061 0.000 1.041 155 F HN -0.094 nan 8.300 nan 0.000 0.512 156 D N 1.751 122.316 120.400 0.276 0.000 2.117 156 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 156 D C 2.414 178.737 176.300 0.039 0.000 0.982 156 D CA 1.313 55.428 54.000 0.191 0.000 0.828 156 D CB -0.355 40.542 40.800 0.162 0.000 0.967 156 D HN 0.378 nan 8.370 nan 0.000 0.464 157 L N 0.860 122.034 121.223 -0.082 0.000 2.056 157 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 157 L C 2.039 178.850 176.870 -0.097 0.000 1.078 157 L CA 0.912 55.688 54.840 -0.107 0.000 0.749 157 L CB -0.373 41.561 42.059 -0.207 0.000 0.901 157 L HN -0.117 nan 8.230 nan 0.000 0.433 158 D N -0.400 119.924 120.400 -0.128 0.000 2.123 158 D HA -0.211 4.428 4.640 -0.002 0.000 0.196 158 D C 2.231 178.507 176.300 -0.041 0.000 0.992 158 D CA 1.324 55.272 54.000 -0.088 0.000 0.833 158 D CB -0.363 40.382 40.800 -0.092 0.000 0.954 158 D HN 0.365 nan 8.370 nan 0.000 0.455 159 C N 0.774 120.072 119.300 -0.004 0.000 2.432 159 C HA -0.042 4.417 4.460 -0.002 0.000 0.277 159 C C 2.885 177.875 174.990 -0.001 0.000 1.249 159 C CA 1.574 60.596 59.018 0.007 0.000 1.725 159 C CB -1.128 26.636 27.740 0.040 0.000 2.028 159 C HN 0.423 nan 8.230 nan 0.000 0.477 160 G N 0.151 108.952 108.800 0.001 0.000 2.446 160 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 160 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 160 G C 1.852 176.742 174.900 -0.016 0.000 1.168 160 G CA 0.554 45.651 45.100 -0.005 0.000 0.771 160 G HN 0.541 nan 8.290 nan 0.000 0.551 161 R N 0.635 121.118 120.500 -0.027 0.000 2.096 161 R HA 0.009 4.347 4.340 -0.002 0.000 0.235 161 R C 2.945 179.228 176.300 -0.028 0.000 1.127 161 R CA 1.274 57.355 56.100 -0.032 0.000 0.968 161 R CB -0.869 29.406 30.300 -0.041 0.000 0.861 161 R HN 0.374 nan 8.270 nan 0.000 0.440 162 A N 0.814 123.617 122.820 -0.028 0.000 1.930 162 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 162 A C 2.250 179.825 177.584 -0.015 0.000 1.175 162 A CA 1.613 53.636 52.037 -0.024 0.000 0.627 162 A CB -0.344 18.638 19.000 -0.029 0.000 0.815 162 A HN 0.336 nan 8.150 nan 0.000 0.443 163 A N -2.053 120.760 122.820 -0.013 0.000 2.123 163 A HA 0.392 4.711 4.320 -0.002 0.000 0.214 163 A C 1.866 179.443 177.584 -0.013 0.000 1.152 163 A CA 1.378 53.408 52.037 -0.011 0.000 0.728 163 A CB -0.724 18.270 19.000 -0.010 0.000 0.814 163 A HN 1.883 nan 8.150 nan 0.000 0.464 164 G N -0.738 108.054 108.800 -0.015 0.000 2.141 164 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.231 164 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.231 164 G C 0.473 175.366 174.900 -0.013 0.000 0.984 164 G CA 0.856 45.946 45.100 -0.016 0.000 0.660 164 G HN 1.440 nan 8.290 nan 0.000 0.525 165 T N -1.136 113.412 114.554 -0.010 0.000 2.816 165 T HA 0.705 5.054 4.350 -0.002 0.000 0.282 165 T C 0.854 175.549 174.700 -0.008 0.000 0.993 165 T CA -0.569 61.528 62.100 -0.006 0.000 0.994 165 T CB 1.528 70.396 68.868 -0.000 0.000 1.025 165 T HN 0.341 nan 8.240 nan 0.000 0.529 166 R N 1.053 121.556 120.500 0.004 0.000 2.707 166 R HA 0.487 4.826 4.340 -0.002 0.000 0.270 166 R C 0.505 176.826 176.300 0.034 0.000 1.083 166 R CA -0.330 55.789 56.100 0.032 0.000 1.182 166 R CB -0.098 30.304 30.300 0.169 0.000 1.084 166 R HN 1.002 nan 8.270 nan 0.000 0.528 167 T N -3.012 111.580 114.554 0.063 0.000 2.893 167 T HA 0.595 4.943 4.350 -0.002 0.000 0.293 167 T C -0.541 174.266 174.700 0.178 0.000 1.027 167 T CA -0.828 61.316 62.100 0.074 0.000 0.988 167 T CB 1.679 70.568 68.868 0.035 0.000 1.043 167 T HN 0.157 nan 8.240 nan 0.000 0.461 168 V N 3.085 123.096 119.914 0.162 0.000 2.588 168 V HA 0.580 4.698 4.120 -0.002 0.000 0.304 168 V C -0.708 175.512 176.094 0.210 0.000 1.042 168 V CA -0.927 61.511 62.300 0.231 0.000 0.877 168 V CB 1.679 33.617 31.823 0.192 0.000 0.996 168 V HN 0.972 nan 8.190 nan 0.000 0.425 169 L N 7.207 128.584 121.223 0.256 0.000 2.275 169 L HA 0.797 5.136 4.340 -0.002 0.000 0.288 169 L C -0.185 176.842 176.870 0.263 0.000 1.046 169 L CA 0.217 55.212 54.840 0.259 0.000 0.805 169 L CB 1.507 43.745 42.059 0.298 0.000 1.193 169 L HN 0.601 nan 8.230 nan 0.000 0.426 170 V N 1.843 121.902 119.914 0.242 0.000 3.113 170 V HA 0.672 4.791 4.120 -0.002 0.000 0.316 170 V C 0.056 176.269 176.094 0.200 0.000 1.125 170 V CA -0.800 61.636 62.300 0.225 0.000 1.026 170 V CB 1.829 33.794 31.823 0.237 0.000 1.080 170 V HN 0.826 nan 8.190 nan 0.000 0.444 171 N N -0.510 118.293 118.700 0.172 0.000 2.850 171 N HA -0.152 4.587 4.740 -0.002 0.000 0.249 171 N C -0.696 174.894 175.510 0.133 0.000 1.060 171 N CA 1.204 54.343 53.050 0.147 0.000 0.825 171 N CB -1.314 37.263 38.487 0.150 0.000 1.132 171 N HN 0.766 nan 8.380 nan 0.000 0.564 172 L N 0.390 121.689 121.223 0.128 0.000 2.371 172 L HA 0.450 4.788 4.340 -0.002 0.000 0.262 172 L C -1.469 175.444 176.870 0.072 0.000 1.006 172 L CA -1.520 53.368 54.840 0.080 0.000 0.818 172 L CB 2.616 44.706 42.059 0.052 0.000 1.354 172 L HN -0.263 nan 8.230 nan 0.000 0.415 173 P HA 0.044 nan 4.420 nan 0.000 0.255 173 P C -0.920 176.398 177.300 0.030 0.000 1.248 173 P CA 0.480 63.609 63.100 0.048 0.000 0.807 173 P CB 0.263 31.981 31.700 0.031 0.000 1.150 174 D N -0.700 119.683 120.400 -0.029 0.000 2.989 174 D HA 0.183 4.821 4.640 -0.002 0.000 0.284 174 D C -0.695 175.462 176.300 -0.238 0.000 1.212 174 D CA -0.714 53.218 54.000 -0.113 0.000 1.055 174 D CB -0.532 40.194 40.800 -0.122 0.000 1.351 174 D HN -0.332 nan 8.370 nan 0.000 0.611 175 N N -0.035 118.461 118.700 -0.340 0.000 2.844 175 N HA 0.347 5.086 4.740 -0.002 0.000 0.268 175 N C -2.082 173.246 175.510 -0.302 0.000 1.574 175 N CA -1.638 51.169 53.050 -0.407 0.000 0.838 175 N CB 0.971 39.062 38.487 -0.661 0.000 1.177 175 N HN 0.093 nan 8.380 nan 0.000 0.495 176 P HA 0.067 nan 4.420 nan 0.000 0.225 176 P C -0.285 176.648 177.300 -0.612 0.000 1.156 176 P CA 0.727 63.451 63.100 -0.626 0.000 0.787 176 P CB 0.264 31.321 31.700 -1.072 0.000 0.802 177 W N 1.323 122.570 121.300 -0.087 0.000 1.986 177 W HA 0.270 4.929 4.660 -0.002 0.000 0.287 177 W C -1.982 174.500 176.519 -0.061 0.000 0.866 177 W CA -1.767 55.535 57.345 -0.072 0.000 2.056 177 W CB 0.780 30.197 29.460 -0.070 0.000 2.290 177 W HN 0.068 nan 8.180 nan 0.000 0.396 178 P HA -0.182 nan 4.420 nan 0.000 0.218 178 P C 1.005 178.330 177.300 0.042 0.000 1.149 178 P CA 1.819 64.941 63.100 0.035 0.000 0.817 178 P CB 0.428 32.120 31.700 -0.013 0.000 0.785 179 E N -0.491 119.739 120.200 0.050 0.000 2.274 179 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 179 E C 1.836 178.447 176.600 0.018 0.000 0.996 179 E CA 0.563 56.976 56.400 0.022 0.000 0.840 179 E CB -0.248 29.465 29.700 0.022 0.000 0.772 179 E HN 0.321 nan 8.360 nan 0.000 0.491 180 L N 0.162 121.418 121.223 0.055 0.000 2.585 180 L HA 0.112 4.451 4.340 -0.002 0.000 0.226 180 L C 0.328 177.213 176.870 0.025 0.000 1.113 180 L CA 0.293 55.144 54.840 0.019 0.000 0.876 180 L CB 0.499 42.550 42.059 -0.013 0.000 1.072 180 L HN -0.110 nan 8.230 nan 0.000 0.468 181 T N -0.631 113.957 114.554 0.056 0.000 2.791 181 T HA 0.198 4.547 4.350 -0.002 0.000 0.288 181 T C 0.256 174.954 174.700 -0.004 0.000 0.999 181 T CA -0.603 61.545 62.100 0.080 0.000 0.952 181 T CB 1.968 70.941 68.868 0.174 0.000 0.938 181 T HN -0.044 nan 8.240 nan 0.000 0.444 182 D N 1.713 122.061 120.400 -0.086 0.000 2.137 182 D HA 0.020 4.658 4.640 -0.002 0.000 0.202 182 D C 0.273 176.254 176.300 -0.532 0.000 0.970 182 D CA 1.070 54.819 54.000 -0.417 0.000 0.837 182 D CB 0.521 40.929 40.800 -0.653 0.000 0.981 182 D HN 0.530 nan 8.370 nan 0.000 0.475 183 W N 0.627 121.952 121.300 0.042 0.000 2.936 183 W HA 0.288 4.946 4.660 -0.002 0.000 0.338 183 W C -0.318 176.252 176.519 0.085 0.000 1.121 183 W CA -0.561 56.788 57.345 0.008 0.000 1.209 183 W CB 1.090 30.540 29.460 -0.017 0.000 1.420 183 W HN -0.048 nan 8.180 nan 0.000 0.516 184 H N -0.106 119.143 119.070 0.298 0.000 2.768 184 H HA 0.862 5.417 4.556 -0.002 0.000 0.371 184 H C -1.216 174.230 175.328 0.197 0.000 1.151 184 H CA -1.011 55.167 56.048 0.216 0.000 1.165 184 H CB 1.778 31.630 29.762 0.151 0.000 1.722 184 H HN 0.448 nan 8.280 nan 0.000 0.543 185 A N 2.264 125.248 122.820 0.273 0.000 2.572 185 A HA 0.417 4.736 4.320 -0.002 0.000 0.295 185 A C 0.914 178.617 177.584 0.199 0.000 1.072 185 A CA -0.788 51.369 52.037 0.201 0.000 0.691 185 A CB 1.433 20.532 19.000 0.166 0.000 1.291 185 A HN 1.008 nan 8.150 nan 0.000 0.404 186 R N 0.259 120.856 120.500 0.161 0.000 2.152 186 R HA 0.003 4.342 4.340 -0.002 0.000 0.232 186 R C -0.137 176.242 176.300 0.130 0.000 1.117 186 R CA 2.000 58.181 56.100 0.135 0.000 0.981 186 R CB -0.380 29.985 30.300 0.107 0.000 0.870 186 R HN 0.771 nan 8.270 nan 0.000 0.451 187 D N -2.663 117.816 120.400 0.133 0.000 2.779 187 D HA 0.093 4.731 4.640 -0.002 0.000 0.331 187 D C -0.111 176.272 176.300 0.139 0.000 1.331 187 D CA -0.723 53.356 54.000 0.131 0.000 0.866 187 D CB 0.277 41.140 40.800 0.104 0.000 1.409 187 D HN -0.112 nan 8.370 nan 0.000 0.486 188 C N -0.030 119.351 119.300 0.136 0.000 2.432 188 C HA 0.248 4.707 4.460 -0.002 0.000 0.280 188 C C 2.655 177.703 174.990 0.095 0.000 1.353 188 C CA 1.311 60.414 59.018 0.142 0.000 1.766 188 C CB -1.566 26.248 27.740 0.124 0.000 1.924 188 C HN 0.695 nan 8.230 nan 0.000 0.509 189 A N -0.168 122.695 122.820 0.072 0.000 1.898 189 A HA -0.256 4.063 4.320 -0.002 0.000 0.216 189 A C 2.162 179.779 177.584 0.055 0.000 1.181 189 A CA 1.742 53.808 52.037 0.048 0.000 0.620 189 A CB -0.693 18.330 19.000 0.039 0.000 0.819 189 A HN 0.695 nan 8.150 nan 0.000 0.442 190 Q N -0.986 118.858 119.800 0.074 0.000 2.119 190 Q HA -0.144 4.195 4.340 -0.002 0.000 0.201 190 Q C 1.944 177.994 176.000 0.083 0.000 0.972 190 Q CA 1.407 57.256 55.803 0.076 0.000 0.847 190 Q CB -0.201 28.590 28.738 0.088 0.000 0.903 190 Q HN 0.527 nan 8.270 nan 0.000 0.433 191 L N 1.084 122.372 121.223 0.109 0.000 2.042 191 L HA -0.193 4.145 4.340 -0.002 0.000 0.210 191 L C 2.423 179.348 176.870 0.091 0.000 1.076 191 L CA 1.839 56.756 54.840 0.129 0.000 0.749 191 L CB -0.551 41.632 42.059 0.207 0.000 0.893 191 L HN 0.156 nan 8.230 nan 0.000 0.432 192 R N -0.606 119.928 120.500 0.057 0.000 2.096 192 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 192 R C 1.802 178.103 176.300 0.001 0.000 1.127 192 R CA 1.729 57.830 56.100 0.001 0.000 0.968 192 R CB -0.338 29.946 30.300 -0.027 0.000 0.861 192 R HN 0.445 nan 8.270 nan 0.000 0.440 193 D N 0.850 121.263 120.400 0.021 0.000 2.097 193 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 193 D C 1.864 178.186 176.300 0.036 0.000 0.989 193 D CA 0.788 54.803 54.000 0.025 0.000 0.827 193 D CB -0.287 40.535 40.800 0.037 0.000 0.966 193 D HN 0.146 nan 8.370 nan 0.000 0.456 194 L N 0.817 122.068 121.223 0.046 0.000 2.012 194 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 194 L C 2.193 179.078 176.870 0.024 0.000 1.073 194 L CA 1.312 56.178 54.840 0.044 0.000 0.748 194 L CB -0.843 41.238 42.059 0.036 0.000 0.891 194 L HN 0.037 nan 8.230 nan 0.000 0.431 195 L N -0.551 120.683 121.223 0.019 0.000 2.013 195 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 195 L C 2.742 179.647 176.870 0.059 0.000 1.073 195 L CA 2.410 57.271 54.840 0.035 0.000 0.753 195 L CB -1.078 41.008 42.059 0.044 0.000 0.890 195 L HN 0.612 nan 8.230 nan 0.000 0.432 196 S N -0.812 114.900 115.700 0.020 0.000 2.383 196 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 196 S C 1.985 176.608 174.600 0.038 0.000 1.026 196 S CA 0.848 59.042 58.200 -0.010 0.000 0.981 196 S CB -0.765 62.411 63.200 -0.041 0.000 0.818 196 S HN 0.557 nan 8.310 nan 0.000 0.472 197 A N 1.170 124.018 122.820 0.047 0.000 1.956 197 A HA 0.278 4.597 4.320 -0.002 0.000 0.212 197 A C 1.191 178.734 177.584 -0.068 0.000 1.188 197 A CA 0.215 52.243 52.037 -0.015 0.000 0.675 197 A CB -0.404 18.637 19.000 0.068 0.000 0.845 197 A HN 0.658 nan 8.150 nan 0.000 0.455 198 E N -0.005 120.221 120.200 0.043 0.000 2.299 198 E HA 0.360 4.709 4.350 -0.002 0.000 0.272 198 E C 0.870 177.364 176.600 -0.176 0.000 1.043 198 E CA 0.426 56.837 56.400 0.019 0.000 0.895 198 E CB -0.063 29.680 29.700 0.072 0.000 1.011 198 E HN 0.710 nan 8.360 nan 0.000 0.432 199 G N 4.831 113.531 108.800 -0.167 0.000 2.143 199 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.248 199 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.248 199 G C -0.022 174.549 174.900 -0.549 0.000 0.991 199 G CA 0.228 45.147 45.100 -0.302 0.000 0.689 199 G HN 0.739 nan 8.290 nan 0.000 0.522 200 H N -0.501 118.461 119.070 -0.179 0.000 2.624 200 H HA 0.376 4.931 4.556 -0.002 0.000 0.233 200 H C 0.464 175.586 175.328 -0.343 0.000 1.376 200 H CA -0.159 55.762 56.048 -0.211 0.000 1.137 200 H CB 0.232 29.881 29.762 -0.189 0.000 1.867 200 H HN 0.676 nan 8.280 nan 0.000 0.547 201 H N 0.000 119.120 119.070 0.083 0.000 2.539 201 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 201 H CA 0.000 56.084 56.048 0.060 0.000 1.023 201 H CB 0.000 29.787 29.762 0.042 0.000 1.292 201 H HN 0.000 nan 8.280 nan 0.000 0.496