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 3ks5_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTRIASHRG GTLEFGDSTP HGFTATAAXA LEEVEFDLHP TADGAIVVHH DATA SEQUENCE DPTLDATTDX TGAIVDXTLA KVKTATIRYG AGSHPXTLEE LCALYVDSHV DATA SEQUENCE NFRCEIKPGV DGLPYEGFVA LVIAGLERHS XLERTTFSSF LLASXDELWK DATA SEQUENCE ATTRPRLWLV SPSVLQQLGP GAVIETAIAH SIHEIGVHID TADAGLXAQV DATA SEQUENCE QAAGLDFGCW AAHTPSQITK ALDLGVKVFT TDRPTLAIAL RTEHRXEA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.938 174.900 0.064 0.000 0.946 0 G CA 0.000 45.138 45.100 0.062 0.000 0.502 3 R N 1.930 122.409 120.500 -0.034 0.000 2.560 3 R HA 0.728 5.067 4.340 -0.001 0.000 0.270 3 R C -0.183 175.929 176.300 -0.314 0.000 1.074 3 R CA -0.630 55.406 56.100 -0.106 0.000 1.140 3 R CB 0.955 31.217 30.300 -0.063 0.000 1.073 3 R HN 0.491 nan 8.270 nan 0.000 0.527 4 I N 1.195 121.572 120.570 -0.323 0.000 2.406 4 I HA 0.391 4.560 4.170 -0.001 0.000 0.290 4 I C -0.399 175.571 176.117 -0.246 0.000 0.999 4 I CA -0.656 60.338 61.300 -0.510 0.000 1.124 4 I CB 2.044 39.824 38.000 -0.366 0.000 1.289 4 I HN 0.608 nan 8.210 nan 0.000 0.441 5 A N 4.229 126.909 122.820 -0.235 0.000 2.303 5 A HA 0.542 4.861 4.320 -0.001 0.000 0.320 5 A C -0.181 177.427 177.584 0.041 0.000 1.192 5 A CA -0.477 51.535 52.037 -0.041 0.000 0.821 5 A CB 1.355 20.349 19.000 -0.011 0.000 1.188 5 A HN 0.612 nan 8.150 nan 0.000 0.492 6 S N 2.098 117.866 115.700 0.114 0.000 2.430 6 S HA 0.088 4.558 4.470 -0.001 0.000 0.282 6 S C 0.186 174.909 174.600 0.206 0.000 1.186 6 S CA -0.309 57.988 58.200 0.162 0.000 1.060 6 S CB -0.436 62.871 63.200 0.180 0.000 0.966 6 S HN 0.707 nan 8.310 nan 0.000 0.501 7 H N 5.347 124.478 119.070 0.102 0.000 3.017 7 H HA 0.127 4.682 4.556 -0.001 0.000 0.276 7 H C 0.543 175.899 175.328 0.046 0.000 1.062 7 H CA 0.282 56.387 56.048 0.096 0.000 1.486 7 H CB -0.045 29.799 29.762 0.136 0.000 1.507 7 H HN 0.869 nan 8.280 nan 0.000 0.508 8 R N 3.120 123.535 120.500 -0.142 0.000 3.770 8 R HA -0.212 4.127 4.340 -0.001 0.000 0.305 8 R C 1.006 177.043 176.300 -0.439 0.000 1.184 8 R CA 0.645 56.638 56.100 -0.178 0.000 0.823 8 R CB -1.998 28.110 30.300 -0.319 0.000 1.285 8 R HN 1.044 nan 8.270 nan 0.000 0.499 9 G N -1.405 107.226 108.800 -0.281 0.000 2.179 9 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.260 9 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.260 9 G C 0.597 175.470 174.900 -0.046 0.000 0.977 9 G CA 0.378 45.251 45.100 -0.377 0.000 0.641 9 G HN 1.520 nan 8.290 nan 0.000 0.533 10 G N -1.476 107.341 108.800 0.028 0.000 3.030 10 G HA2 0.165 4.125 3.960 -0.001 0.000 0.233 10 G HA3 0.165 4.125 3.960 -0.001 0.000 0.233 10 G C 0.806 175.708 174.900 0.004 0.000 1.091 10 G CA 0.821 45.985 45.100 0.106 0.000 1.113 10 G HN 1.308 nan 8.290 nan 0.000 0.556 11 T N 0.872 115.392 114.554 -0.057 0.000 2.624 11 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 11 T C 2.492 177.109 174.700 -0.139 0.000 1.041 11 T CA 1.682 63.722 62.100 -0.100 0.000 1.159 11 T CB -0.089 68.714 68.868 -0.109 0.000 0.863 11 T HN 0.442 nan 8.240 nan 0.000 0.434 12 L N 0.234 121.352 121.223 -0.176 0.000 2.552 12 L HA 0.060 4.400 4.340 -0.001 0.000 0.227 12 L C 2.424 179.119 176.870 -0.292 0.000 1.146 12 L CA 0.884 55.597 54.840 -0.212 0.000 0.858 12 L CB -0.303 41.644 42.059 -0.188 0.000 0.969 12 L HN 0.359 nan 8.230 nan 0.000 0.451 13 E N -0.857 119.092 120.200 -0.419 0.000 2.206 13 E HA 0.048 4.398 4.350 -0.001 0.000 0.195 13 E C 0.802 176.844 176.600 -0.930 0.000 0.935 13 E CA 0.636 56.550 56.400 -0.809 0.000 0.875 13 E CB 0.344 29.268 29.700 -1.294 0.000 0.841 13 E HN 0.345 nan 8.360 nan 0.000 0.477 14 F N -0.095 119.745 119.950 -0.183 0.000 2.781 14 F HA 0.386 4.912 4.527 -0.001 0.000 0.322 14 F C 0.713 176.441 175.800 -0.119 0.000 1.108 14 F CA 0.129 58.000 58.000 -0.214 0.000 1.179 14 F CB 1.366 40.174 39.000 -0.320 0.000 1.072 14 F HN 0.003 nan 8.300 nan 0.000 0.545 15 G N 0.825 109.642 108.800 0.029 0.000 2.746 15 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.685 15 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.685 15 G C -1.269 173.630 174.900 -0.001 0.000 1.350 15 G CA -0.902 44.242 45.100 0.073 0.000 0.837 15 G HN 0.113 nan 8.290 nan 0.000 0.564 16 D N 0.560 120.961 120.400 0.002 0.000 2.339 16 D HA 0.454 5.094 4.640 -0.001 0.000 0.241 16 D C 1.049 177.292 176.300 -0.095 0.000 1.183 16 D CA 0.996 54.951 54.000 -0.074 0.000 0.859 16 D CB 0.089 40.857 40.800 -0.055 0.000 1.067 16 D HN 1.221 nan 8.370 nan 0.000 0.484 17 S N 1.614 117.195 115.700 -0.197 0.000 3.682 17 S HA -0.160 4.309 4.470 -0.001 0.000 0.354 17 S C 0.474 175.077 174.600 0.006 0.000 1.034 17 S CA 0.960 59.078 58.200 -0.137 0.000 1.084 17 S CB -1.998 61.282 63.200 0.133 0.000 0.903 17 S HN 0.774 nan 8.310 nan 0.000 0.470 18 T N -1.923 112.547 114.554 -0.140 0.000 2.922 18 T HA 0.576 4.925 4.350 -0.001 0.000 0.285 18 T C -1.516 173.260 174.700 0.127 0.000 1.005 18 T CA -2.198 59.927 62.100 0.042 0.000 1.061 18 T CB 1.560 70.458 68.868 0.051 0.000 1.007 18 T HN -0.109 nan 8.240 nan 0.000 0.502 19 P HA -0.192 nan 4.420 nan 0.000 0.216 19 P C 1.358 178.745 177.300 0.146 0.000 1.150 19 P CA 1.181 64.400 63.100 0.199 0.000 0.843 19 P CB -0.084 31.685 31.700 0.116 0.000 0.787 20 H N -0.126 118.922 119.070 -0.037 0.000 2.321 20 H HA -0.064 4.492 4.556 -0.001 0.000 0.300 20 H C 2.096 177.197 175.328 -0.378 0.000 1.087 20 H CA 2.252 58.212 56.048 -0.145 0.000 1.319 20 H CB -0.991 28.727 29.762 -0.073 0.000 1.379 20 H HN 0.015 nan 8.280 nan 0.000 0.501 21 G N -0.695 107.914 108.800 -0.318 0.000 2.418 21 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 21 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 21 G C 1.515 176.204 174.900 -0.352 0.000 1.158 21 G CA 0.722 45.460 45.100 -0.602 0.000 0.771 21 G HN 0.348 nan 8.290 nan 0.000 0.545 22 F N 1.555 121.476 119.950 -0.048 0.000 2.186 22 F HA -0.004 4.523 4.527 -0.001 0.000 0.299 22 F C 3.069 178.877 175.800 0.014 0.000 1.090 22 F CA 1.505 59.554 58.000 0.081 0.000 1.307 22 F CB -0.905 38.162 39.000 0.111 0.000 1.019 22 F HN 0.040 nan 8.300 nan 0.000 0.489 23 T N -0.096 114.515 114.554 0.095 0.000 2.708 23 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 23 T C 2.344 176.978 174.700 -0.111 0.000 1.037 23 T CA 1.390 63.462 62.100 -0.046 0.000 1.146 23 T CB -0.754 68.097 68.868 -0.029 0.000 0.865 23 T HN 0.265 nan 8.240 nan 0.000 0.435 24 A N 1.439 124.145 122.820 -0.190 0.000 1.883 24 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 24 A C 2.577 180.091 177.584 -0.117 0.000 1.186 24 A CA 2.226 54.115 52.037 -0.246 0.000 0.624 24 A CB -1.412 17.138 19.000 -0.751 0.000 0.822 24 A HN 0.468 nan 8.150 nan 0.000 0.444 25 T N 0.413 114.925 114.554 -0.070 0.000 2.720 25 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 25 T C 2.146 176.912 174.700 0.109 0.000 1.037 25 T CA 1.709 63.873 62.100 0.106 0.000 1.144 25 T CB -0.518 68.499 68.868 0.249 0.000 0.864 25 T HN 0.639 nan 8.240 nan 0.000 0.444 26 A N 1.200 123.992 122.820 -0.047 0.000 2.076 26 A HA 0.307 4.627 4.320 -0.001 0.000 0.220 26 A C 1.422 178.926 177.584 -0.133 0.000 1.160 26 A CA 1.350 53.189 52.037 -0.330 0.000 0.653 26 A CB -0.642 17.831 19.000 -0.877 0.000 0.801 26 A HN 0.590 nan 8.150 nan 0.000 0.455 30 L N -3.897 117.360 121.223 0.056 0.000 2.250 30 L HA 1.004 5.344 4.340 -0.001 0.000 0.252 30 L C 0.550 177.455 176.870 0.057 0.000 1.054 30 L CA -0.661 54.203 54.840 0.040 0.000 0.856 30 L CB 0.208 42.289 42.059 0.037 0.000 1.443 30 L HN -0.044 nan 8.230 nan 0.000 0.427 31 E N -0.771 119.449 120.200 0.034 0.000 2.290 31 E HA 0.269 4.618 4.350 -0.001 0.000 0.197 31 E C -0.535 176.112 176.600 0.078 0.000 0.948 31 E CA 0.640 57.069 56.400 0.048 0.000 0.895 31 E CB 0.425 30.133 29.700 0.012 0.000 0.865 31 E HN 0.720 nan 8.360 nan 0.000 0.486 32 E N -0.511 119.736 120.200 0.078 0.000 2.383 32 E HA 0.477 4.827 4.350 -0.001 0.000 0.275 32 E C -1.611 175.084 176.600 0.157 0.000 0.918 32 E CA -0.796 55.670 56.400 0.109 0.000 0.764 32 E CB 3.229 32.962 29.700 0.054 0.000 1.252 32 E HN -0.133 nan 8.360 nan 0.000 0.449 33 V N 1.618 121.656 119.914 0.206 0.000 2.448 33 V HA 0.294 4.413 4.120 -0.001 0.000 0.295 33 V C -0.763 175.484 176.094 0.256 0.000 1.025 33 V CA -0.372 62.080 62.300 0.253 0.000 0.859 33 V CB 1.572 33.559 31.823 0.272 0.000 0.988 33 V HN 0.620 nan 8.190 nan 0.000 0.431 34 E N 5.919 126.258 120.200 0.232 0.000 2.231 34 E HA 0.536 4.886 4.350 -0.001 0.000 0.277 34 E C -1.463 175.287 176.600 0.250 0.000 0.999 34 E CA -0.251 56.220 56.400 0.119 0.000 0.827 34 E CB 1.732 31.505 29.700 0.123 0.000 1.101 34 E HN 0.627 nan 8.360 nan 0.000 0.393 35 F N 0.444 120.380 119.950 -0.023 0.000 2.741 35 F HA 0.481 5.008 4.527 -0.001 0.000 0.311 35 F C -1.192 174.605 175.800 -0.005 0.000 1.149 35 F CA -1.132 56.871 58.000 0.004 0.000 0.930 35 F CB 1.024 39.988 39.000 -0.060 0.000 1.312 35 F HN 0.094 nan 8.300 nan 0.000 0.450 36 D N 1.918 122.440 120.400 0.203 0.000 2.340 36 D HA 0.720 5.360 4.640 -0.001 0.000 0.240 36 D C -1.054 175.381 176.300 0.225 0.000 1.001 36 D CA -0.331 53.752 54.000 0.138 0.000 0.888 36 D CB 3.029 43.965 40.800 0.227 0.000 1.310 36 D HN 0.504 nan 8.370 nan 0.000 0.474 37 L N 0.772 122.052 121.223 0.095 0.000 2.388 37 L HA 0.443 4.783 4.340 -0.001 0.000 0.264 37 L C -0.667 176.142 176.870 -0.103 0.000 0.998 37 L CA -0.779 54.167 54.840 0.178 0.000 0.817 37 L CB 2.620 44.854 42.059 0.292 0.000 1.338 37 L HN 0.296 nan 8.230 nan 0.000 0.414 38 H N 1.092 120.270 119.070 0.181 0.000 2.930 38 H HA 0.387 4.943 4.556 -0.001 0.000 0.371 38 H C -2.659 172.416 175.328 -0.423 0.000 1.169 38 H CA -1.606 54.273 56.048 -0.283 0.000 1.157 38 H CB 2.775 32.447 29.762 -0.150 0.000 1.789 38 H HN 0.268 nan 8.280 nan 0.000 0.547 39 P HA 0.054 nan 4.420 nan 0.000 0.282 39 P C 0.155 177.286 177.300 -0.281 0.000 1.249 39 P CA -0.327 62.495 63.100 -0.464 0.000 0.806 39 P CB 1.241 32.531 31.700 -0.682 0.000 0.984 40 T N -1.451 113.032 114.554 -0.119 0.000 2.847 40 T HA 0.433 4.783 4.350 -0.001 0.000 0.279 40 T C 1.532 176.186 174.700 -0.076 0.000 0.984 40 T CA -0.175 61.872 62.100 -0.088 0.000 0.988 40 T CB 0.524 69.365 68.868 -0.046 0.000 1.040 40 T HN 0.350 nan 8.240 nan 0.000 0.528 41 A N 0.969 123.755 122.820 -0.057 0.000 2.019 41 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 41 A C 1.609 179.180 177.584 -0.022 0.000 1.164 41 A CA 1.506 53.520 52.037 -0.037 0.000 0.644 41 A CB -0.835 18.148 19.000 -0.029 0.000 0.805 41 A HN 0.952 nan 8.150 nan 0.000 0.449 42 D N -2.266 118.123 120.400 -0.019 0.000 2.491 42 D HA 0.337 4.976 4.640 -0.001 0.000 0.228 42 D C 0.939 177.241 176.300 0.003 0.000 1.183 42 D CA 0.355 54.350 54.000 -0.007 0.000 0.827 42 D CB -0.719 40.076 40.800 -0.008 0.000 0.989 42 D HN 0.674 nan 8.370 nan 0.000 0.494 43 G N -0.542 108.261 108.800 0.005 0.000 2.143 43 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.248 43 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.248 43 G C 0.507 175.433 174.900 0.043 0.000 0.991 43 G CA 0.098 45.215 45.100 0.028 0.000 0.689 43 G HN 0.834 nan 8.290 nan 0.000 0.522 44 A N -0.694 122.145 122.820 0.031 0.000 2.272 44 A HA 0.833 5.152 4.320 -0.001 0.000 0.275 44 A C 0.254 177.883 177.584 0.076 0.000 1.096 44 A CA -0.196 51.867 52.037 0.043 0.000 0.822 44 A CB 0.641 19.654 19.000 0.021 0.000 1.088 44 A HN 0.829 nan 8.150 nan 0.000 0.495 45 I N 0.848 121.474 120.570 0.093 0.000 2.418 45 I HA 0.367 4.536 4.170 -0.001 0.000 0.287 45 I C -0.837 175.343 176.117 0.106 0.000 1.008 45 I CA -0.558 60.835 61.300 0.155 0.000 1.104 45 I CB 1.798 39.896 38.000 0.164 0.000 1.264 45 I HN 0.260 nan 8.210 nan 0.000 0.438 46 V N 6.734 126.725 119.914 0.128 0.000 2.667 46 V HA 0.377 4.496 4.120 -0.001 0.000 0.308 46 V C -0.011 176.198 176.094 0.191 0.000 1.048 46 V CA -0.783 61.589 62.300 0.120 0.000 0.928 46 V CB 2.427 34.303 31.823 0.090 0.000 1.004 46 V HN 0.370 nan 8.190 nan 0.000 0.444 47 V N 4.328 124.340 119.914 0.163 0.000 2.353 47 V HA 0.476 4.595 4.120 -0.001 0.000 0.264 47 V C -0.428 175.879 176.094 0.356 0.000 1.049 47 V CA -0.120 62.302 62.300 0.203 0.000 0.896 47 V CB 0.134 31.953 31.823 -0.006 0.000 1.025 47 V HN 0.977 nan 8.190 nan 0.000 0.475 48 H N 1.519 120.772 119.070 0.305 0.000 3.112 48 H HA 0.301 4.857 4.556 -0.001 0.000 0.347 48 H C 0.390 175.945 175.328 0.378 0.000 1.188 48 H CA -0.505 55.715 56.048 0.287 0.000 1.240 48 H CB 1.506 31.376 29.762 0.180 0.000 1.920 48 H HN 0.599 nan 8.280 nan 0.000 0.535 49 H N 2.271 121.361 119.070 0.034 0.000 2.266 49 H HA -0.008 4.547 4.556 -0.001 0.000 0.308 49 H C -0.355 175.152 175.328 0.298 0.000 1.057 49 H CA 0.948 57.088 56.048 0.153 0.000 1.330 49 H CB 0.408 30.175 29.762 0.007 0.000 1.400 49 H HN 0.598 nan 8.280 nan 0.000 0.503 50 D N 1.324 121.681 120.400 -0.072 0.000 2.382 50 D HA 0.005 4.644 4.640 -0.001 0.000 0.240 50 D C -1.411 174.740 176.300 -0.248 0.000 1.146 50 D CA -1.501 52.413 54.000 -0.143 0.000 0.897 50 D CB 0.787 41.583 40.800 -0.006 0.000 1.197 50 D HN 0.317 nan 8.370 nan 0.000 0.432 51 P HA -0.042 nan 4.420 nan 0.000 0.237 51 P C 0.138 177.264 177.300 -0.289 0.000 1.178 51 P CA 0.686 63.507 63.100 -0.466 0.000 0.766 51 P CB 0.136 31.792 31.700 -0.073 0.000 0.876 52 T N -3.534 110.915 114.554 -0.174 0.000 2.924 52 T HA 0.458 4.808 4.350 -0.001 0.000 0.291 52 T C 0.901 175.533 174.700 -0.113 0.000 1.045 52 T CA -0.841 61.181 62.100 -0.130 0.000 1.015 52 T CB 1.352 70.181 68.868 -0.065 0.000 1.103 52 T HN -0.192 nan 8.240 nan 0.000 0.496 53 L N 0.601 121.736 121.223 -0.148 0.000 2.599 53 L HA 0.112 4.451 4.340 -0.001 0.000 0.230 53 L C 1.415 178.302 176.870 0.029 0.000 1.141 53 L CA 0.348 55.113 54.840 -0.125 0.000 0.877 53 L CB -0.592 41.367 42.059 -0.167 0.000 1.009 53 L HN 0.684 nan 8.230 nan 0.000 0.447 54 D N 1.197 121.610 120.400 0.021 0.000 2.092 54 D HA -0.195 4.445 4.640 -0.001 0.000 0.193 54 D C 2.320 178.651 176.300 0.053 0.000 0.994 54 D CA 1.585 55.601 54.000 0.028 0.000 0.828 54 D CB -0.023 40.786 40.800 0.015 0.000 0.963 54 D HN 0.285 nan 8.370 nan 0.000 0.450 55 A N 0.006 122.874 122.820 0.080 0.000 1.930 55 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 55 A C 2.151 179.781 177.584 0.078 0.000 1.175 55 A CA 2.256 54.341 52.037 0.080 0.000 0.627 55 A CB -0.661 18.396 19.000 0.095 0.000 0.815 55 A HN 0.392 nan 8.150 nan 0.000 0.443 56 T N -3.977 110.643 114.554 0.111 0.000 3.044 56 T HA 0.317 4.667 4.350 -0.001 0.000 0.260 56 T C 0.521 175.262 174.700 0.067 0.000 1.019 56 T CA 0.748 62.893 62.100 0.075 0.000 0.921 56 T CB -0.345 68.549 68.868 0.043 0.000 1.053 56 T HN 0.639 nan 8.240 nan 0.000 0.533 57 T N -0.189 114.413 114.554 0.080 0.000 2.831 57 T HA 0.599 4.948 4.350 -0.001 0.000 0.287 57 T C -1.143 173.564 174.700 0.012 0.000 1.070 57 T CA -0.639 61.491 62.100 0.051 0.000 1.010 57 T CB 1.995 70.915 68.868 0.086 0.000 1.264 57 T HN 0.206 nan 8.240 nan 0.000 0.532 61 G N 0.931 109.707 108.800 -0.041 0.000 2.539 61 G HA2 0.501 4.461 3.960 -0.001 0.000 0.686 61 G HA3 0.501 4.461 3.960 -0.001 0.000 0.686 61 G C -0.260 174.599 174.900 -0.069 0.000 1.258 61 G CA -0.150 44.922 45.100 -0.047 0.000 0.846 61 G HN 1.566 nan 8.290 nan 0.000 0.647 62 A N 0.176 122.961 122.820 -0.059 0.000 2.450 62 A HA 0.653 4.972 4.320 -0.001 0.000 0.255 62 A C 1.668 179.201 177.584 -0.084 0.000 1.096 62 A CA 0.277 52.275 52.037 -0.067 0.000 0.778 62 A CB 0.081 19.064 19.000 -0.029 0.000 1.031 62 A HN 1.169 nan 8.150 nan 0.000 0.494 63 I N 2.930 123.424 120.570 -0.127 0.000 2.286 63 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 63 I C 2.206 178.261 176.117 -0.103 0.000 1.115 63 I CA 1.187 62.405 61.300 -0.138 0.000 1.392 63 I CB -0.185 37.705 38.000 -0.183 0.000 1.065 63 I HN 0.553 nan 8.210 nan 0.000 0.418 64 V N 0.468 120.333 119.914 -0.082 0.000 2.759 64 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 64 V C 0.874 176.942 176.094 -0.043 0.000 1.080 64 V CA 1.466 63.718 62.300 -0.081 0.000 1.101 64 V CB -0.577 31.241 31.823 -0.007 0.000 0.698 64 V HN 0.318 nan 8.190 nan 0.000 0.477 68 L N 1.985 123.190 121.223 -0.031 0.000 2.079 68 L HA 0.191 4.531 4.340 -0.001 0.000 0.210 68 L C 2.799 179.645 176.870 -0.040 0.000 1.081 68 L CA 2.901 57.723 54.840 -0.030 0.000 0.752 68 L CB -1.231 40.817 42.059 -0.018 0.000 0.896 68 L HN 0.992 nan 8.230 nan 0.000 0.433 69 A N -0.591 122.205 122.820 -0.040 0.000 1.902 69 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 69 A C 2.474 180.022 177.584 -0.059 0.000 1.181 69 A CA 2.032 54.038 52.037 -0.051 0.000 0.623 69 A CB -0.634 18.341 19.000 -0.040 0.000 0.818 69 A HN 0.520 nan 8.150 nan 0.000 0.443 70 K N -0.365 120.006 120.400 -0.049 0.000 2.097 70 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 70 K C 1.762 178.329 176.600 -0.055 0.000 1.050 70 K CA 1.379 57.636 56.287 -0.049 0.000 0.938 70 K CB -0.218 32.257 32.500 -0.042 0.000 0.718 70 K HN 0.229 nan 8.250 nan 0.000 0.442 71 V N 1.877 121.756 119.914 -0.057 0.000 2.343 71 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 71 V C 2.113 178.180 176.094 -0.046 0.000 1.051 71 V CA 1.612 63.877 62.300 -0.058 0.000 1.036 71 V CB -0.345 31.442 31.823 -0.059 0.000 0.654 71 V HN 0.282 nan 8.190 nan 0.000 0.451 72 K N 0.555 120.911 120.400 -0.074 0.000 2.442 72 K HA -0.082 4.237 4.320 -0.001 0.000 0.198 72 K C 2.124 178.552 176.600 -0.287 0.000 1.042 72 K CA 1.514 57.711 56.287 -0.150 0.000 0.958 72 K CB -0.569 31.832 32.500 -0.166 0.000 0.766 72 K HN 0.757 nan 8.250 nan 0.000 0.474 73 T N -1.680 112.785 114.554 -0.148 0.000 3.085 73 T HA 0.148 4.497 4.350 -0.001 0.000 0.263 73 T C 0.922 175.640 174.700 0.030 0.000 1.127 73 T CA 0.095 62.134 62.100 -0.102 0.000 1.103 73 T CB 0.025 68.860 68.868 -0.056 0.000 0.921 73 T HN 0.069 nan 8.240 nan 0.000 0.510 74 A N 2.400 125.259 122.820 0.065 0.000 2.388 74 A HA 0.547 4.867 4.320 -0.001 0.000 0.257 74 A C 0.690 178.418 177.584 0.241 0.000 1.095 74 A CA -0.450 51.653 52.037 0.110 0.000 0.791 74 A CB 0.102 19.135 19.000 0.055 0.000 1.029 74 A HN 0.582 nan 8.150 nan 0.000 0.489 75 T N 0.524 115.162 114.554 0.140 0.000 2.824 75 T HA 0.639 4.989 4.350 -0.001 0.000 0.280 75 T C -0.147 174.569 174.700 0.028 0.000 0.995 75 T CA -0.458 61.676 62.100 0.057 0.000 1.009 75 T CB 0.686 69.548 68.868 -0.011 0.000 0.955 75 T HN 0.387 nan 8.240 nan 0.000 0.452 76 I N 2.508 123.087 120.570 0.015 0.000 2.441 76 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 76 I C 1.195 177.286 176.117 -0.044 0.000 1.049 76 I CA -0.753 60.562 61.300 0.025 0.000 1.381 76 I CB 0.720 38.754 38.000 0.057 0.000 1.409 76 I HN 0.553 nan 8.210 nan 0.000 0.523 77 R N 5.631 126.066 120.500 -0.107 0.000 2.538 77 R HA -0.067 4.273 4.340 -0.001 0.000 0.282 77 R C -0.458 175.659 176.300 -0.304 0.000 1.009 77 R CA 0.329 56.223 56.100 -0.343 0.000 1.063 77 R CB 0.073 30.102 30.300 -0.450 0.000 0.945 77 R HN 0.626 nan 8.270 nan 0.000 0.414 78 Y N -0.208 120.101 120.300 0.014 0.000 4.668 78 Y HA -0.222 4.327 4.550 -0.001 0.000 0.234 78 Y C 1.079 176.997 175.900 0.030 0.000 1.056 78 Y CA 0.936 59.044 58.100 0.015 0.000 2.025 78 Y CB -1.920 36.541 38.460 0.001 0.000 1.613 78 Y HN 0.852 nan 8.280 nan 0.000 0.653 79 G N -0.470 108.386 108.800 0.093 0.000 3.605 79 G HA2 0.493 4.452 3.960 -0.001 0.000 0.277 79 G HA3 0.493 4.452 3.960 -0.001 0.000 0.277 79 G C 0.892 175.824 174.900 0.054 0.000 1.093 79 G CA 0.156 45.306 45.100 0.085 0.000 0.821 79 G HN 1.364 nan 8.290 nan 0.000 0.532 80 A N -0.644 122.209 122.820 0.055 0.000 2.704 80 A HA 0.191 4.510 4.320 -0.001 0.000 0.299 80 A C 1.977 179.547 177.584 -0.025 0.000 1.507 80 A CA 1.649 53.704 52.037 0.030 0.000 0.776 80 A CB -1.521 17.512 19.000 0.055 0.000 1.027 80 A HN 2.308 nan 8.150 nan 0.000 0.475 81 G N -1.969 106.795 108.800 -0.059 0.000 2.179 81 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.260 81 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.260 81 G C 0.732 175.453 174.900 -0.299 0.000 0.977 81 G CA 1.210 46.230 45.100 -0.134 0.000 0.641 81 G HN 2.562 nan 8.290 nan 0.000 0.533 82 S N 0.670 116.241 115.700 -0.215 0.000 2.593 82 S HA 0.625 5.094 4.470 -0.001 0.000 0.269 82 S C 0.150 174.558 174.600 -0.320 0.000 1.334 82 S CA -0.418 57.631 58.200 -0.251 0.000 1.015 82 S CB 1.164 64.335 63.200 -0.048 0.000 0.912 82 S HN 0.440 nan 8.310 nan 0.000 0.541 83 H N 0.550 119.653 119.070 0.056 0.000 2.616 83 H HA 0.522 5.078 4.556 -0.001 0.000 0.353 83 H C -2.411 172.968 175.328 0.084 0.000 1.170 83 H CA -1.767 54.315 56.048 0.057 0.000 1.212 83 H CB 0.456 30.239 29.762 0.036 0.000 1.653 83 H HN 0.428 nan 8.280 nan 0.000 0.537 87 L N 1.341 122.507 121.223 -0.095 0.000 2.012 87 L HA 0.056 4.395 4.340 -0.001 0.000 0.210 87 L C 2.615 179.359 176.870 -0.210 0.000 1.073 87 L CA 2.796 57.544 54.840 -0.153 0.000 0.748 87 L CB -0.925 41.108 42.059 -0.044 0.000 0.891 87 L HN 0.988 nan 8.230 nan 0.000 0.431 88 E N -0.478 119.573 120.200 -0.248 0.000 2.070 88 E HA -0.303 4.047 4.350 -0.001 0.000 0.197 88 E C 1.972 178.380 176.600 -0.320 0.000 1.004 88 E CA 1.969 58.065 56.400 -0.505 0.000 0.805 88 E CB -0.212 29.241 29.700 -0.412 0.000 0.744 88 E HN 0.694 nan 8.360 nan 0.000 0.451 89 E N 0.019 120.107 120.200 -0.186 0.000 2.106 89 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 89 E C 2.128 178.657 176.600 -0.119 0.000 0.984 89 E CA 0.907 57.236 56.400 -0.118 0.000 0.806 89 E CB -0.102 29.557 29.700 -0.069 0.000 0.750 89 E HN 0.241 nan 8.360 nan 0.000 0.458 90 L N 0.675 121.776 121.223 -0.204 0.000 2.027 90 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 90 L C 2.128 179.000 176.870 0.003 0.000 1.074 90 L CA 1.629 56.309 54.840 -0.266 0.000 0.745 90 L CB -0.473 41.165 42.059 -0.702 0.000 0.898 90 L HN 0.193 nan 8.230 nan 0.000 0.433 91 C N -0.394 118.910 119.300 0.006 0.000 2.429 91 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 91 C C 3.004 178.035 174.990 0.068 0.000 1.262 91 C CA 0.581 59.670 59.018 0.119 0.000 1.733 91 C CB -1.702 26.060 27.740 0.038 0.000 2.010 91 C HN 0.717 nan 8.230 nan 0.000 0.483 92 A N 0.488 123.301 122.820 -0.011 0.000 1.948 92 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 92 A C 2.046 179.634 177.584 0.007 0.000 1.177 92 A CA 1.655 53.688 52.037 -0.007 0.000 0.636 92 A CB -0.621 18.358 19.000 -0.034 0.000 0.815 92 A HN 0.672 nan 8.150 nan 0.000 0.449 93 L N -2.883 118.367 121.223 0.045 0.000 2.291 93 L HA -0.083 4.257 4.340 -0.001 0.000 0.214 93 L C 1.839 178.605 176.870 -0.173 0.000 1.120 93 L CA 0.850 55.670 54.840 -0.033 0.000 0.799 93 L CB -0.233 41.827 42.059 0.002 0.000 0.925 93 L HN 0.484 nan 8.230 nan 0.000 0.446 94 Y N -1.815 118.463 120.300 -0.037 0.000 2.444 94 Y HA 0.025 4.575 4.550 -0.001 0.000 0.249 94 Y C 2.163 177.980 175.900 -0.139 0.000 1.134 94 Y CA 0.097 58.150 58.100 -0.078 0.000 1.261 94 Y CB -0.007 38.391 38.460 -0.104 0.000 1.143 94 Y HN -0.043 nan 8.280 nan 0.000 0.523 95 V N -1.814 118.092 119.914 -0.013 0.000 2.392 95 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 95 V C 0.890 176.931 176.094 -0.088 0.000 1.059 95 V CA 2.302 64.571 62.300 -0.052 0.000 1.051 95 V CB -0.293 31.513 31.823 -0.028 0.000 0.658 95 V HN 0.169 nan 8.190 nan 0.000 0.455 96 D N 0.567 120.905 120.400 -0.102 0.000 2.358 96 D HA 0.277 4.917 4.640 -0.001 0.000 0.224 96 D C 0.751 176.938 176.300 -0.188 0.000 1.123 96 D CA 0.570 54.489 54.000 -0.135 0.000 0.833 96 D CB 0.587 41.327 40.800 -0.101 0.000 0.946 96 D HN 0.559 nan 8.370 nan 0.000 0.505 97 S N -0.708 114.883 115.700 -0.182 0.000 2.651 97 S HA 0.186 4.655 4.470 -0.001 0.000 0.291 97 S C 0.850 175.334 174.600 -0.194 0.000 1.141 97 S CA -0.502 57.598 58.200 -0.166 0.000 1.027 97 S CB 1.095 64.200 63.200 -0.159 0.000 1.043 97 S HN 0.129 nan 8.310 nan 0.000 0.530 98 H N 1.204 120.283 119.070 0.016 0.000 2.553 98 H HA 0.232 4.787 4.556 -0.001 0.000 0.265 98 H C 0.146 175.511 175.328 0.060 0.000 0.964 98 H CA 0.374 56.438 56.048 0.026 0.000 1.156 98 H CB 0.169 29.942 29.762 0.018 0.000 1.411 98 H HN 0.219 nan 8.280 nan 0.000 0.558 99 V N 3.003 123.045 119.914 0.212 0.000 2.555 99 V HA 0.011 4.130 4.120 -0.001 0.000 0.286 99 V C 0.566 176.783 176.094 0.206 0.000 1.044 99 V CA -0.411 62.041 62.300 0.253 0.000 1.026 99 V CB 1.033 33.096 31.823 0.399 0.000 0.981 99 V HN 0.286 nan 8.190 nan 0.000 0.480 100 N N 2.312 121.085 118.700 0.122 0.000 2.530 100 N HA 0.541 5.280 4.740 -0.001 0.000 0.283 100 N C -0.842 174.761 175.510 0.155 0.000 1.238 100 N CA -0.537 52.529 53.050 0.027 0.000 0.971 100 N CB 0.756 39.249 38.487 0.010 0.000 1.195 100 N HN 0.378 nan 8.380 nan 0.000 0.583 101 F N 0.443 120.357 119.950 -0.060 0.000 2.420 101 F HA 0.412 4.939 4.527 -0.001 0.000 0.342 101 F C 0.821 176.538 175.800 -0.138 0.000 1.113 101 F CA -0.800 57.184 58.000 -0.027 0.000 1.059 101 F CB 0.629 39.646 39.000 0.028 0.000 1.128 101 F HN 0.132 nan 8.300 nan 0.000 0.475 102 R N 3.323 123.807 120.500 -0.027 0.000 2.320 102 R HA 0.506 4.846 4.340 -0.001 0.000 0.319 102 R C -1.501 174.430 176.300 -0.615 0.000 0.969 102 R CA -0.216 55.747 56.100 -0.228 0.000 0.857 102 R CB 0.985 31.219 30.300 -0.109 0.000 1.160 102 R HN 0.768 nan 8.270 nan 0.000 0.491 103 C N 4.093 122.981 119.300 -0.686 0.000 2.303 103 C HA 0.442 4.901 4.460 -0.001 0.000 0.326 103 C C -0.140 174.601 174.990 -0.414 0.000 1.285 103 C CA -0.422 58.036 59.018 -0.933 0.000 1.675 103 C CB 1.029 28.348 27.740 -0.701 0.000 2.289 103 C HN 0.944 nan 8.230 nan 0.000 0.512 104 E N 5.026 125.023 120.200 -0.338 0.000 2.166 104 E HA 0.433 4.782 4.350 -0.001 0.000 0.275 104 E C -0.698 175.908 176.600 0.010 0.000 0.941 104 E CA -0.614 55.729 56.400 -0.094 0.000 0.784 104 E CB 0.860 30.534 29.700 -0.044 0.000 1.115 104 E HN 0.672 nan 8.360 nan 0.000 0.399 105 I N 5.232 125.853 120.570 0.085 0.000 2.269 105 I HA 0.191 4.360 4.170 -0.001 0.000 0.293 105 I C 0.184 176.385 176.117 0.141 0.000 1.106 105 I CA -0.370 61.022 61.300 0.153 0.000 1.248 105 I CB 0.024 38.117 38.000 0.155 0.000 1.444 105 I HN 0.315 nan 8.210 nan 0.000 0.497 106 K N 7.927 128.392 120.400 0.107 0.000 2.118 106 K HA 0.511 4.831 4.320 -0.001 0.000 0.267 106 K C -2.199 174.416 176.600 0.025 0.000 0.991 106 K CA -1.530 54.797 56.287 0.067 0.000 0.916 106 K CB 1.439 33.952 32.500 0.021 0.000 1.041 106 K HN 0.261 nan 8.250 nan 0.000 0.455 107 P HA 0.145 nan 4.420 nan 0.000 0.277 107 P C 0.132 177.167 177.300 -0.441 0.000 1.271 107 P CA -0.408 62.505 63.100 -0.312 0.000 0.795 107 P CB 0.575 32.171 31.700 -0.174 0.000 1.101 108 G N -0.755 107.596 108.800 -0.750 0.000 2.535 108 G HA2 0.241 4.201 3.960 -0.001 0.000 0.282 108 G HA3 0.241 4.201 3.960 -0.001 0.000 0.282 108 G C 1.181 175.985 174.900 -0.160 0.000 1.350 108 G CA -0.579 44.260 45.100 -0.436 0.000 1.039 108 G HN 0.247 nan 8.290 nan 0.000 0.509 109 V N 1.032 120.904 119.914 -0.071 0.000 2.380 109 V HA -0.180 3.939 4.120 -0.001 0.000 0.251 109 V C 2.527 178.587 176.094 -0.057 0.000 1.063 109 V CA 2.498 64.767 62.300 -0.052 0.000 1.055 109 V CB -0.658 31.146 31.823 -0.032 0.000 0.657 109 V HN 0.867 nan 8.190 nan 0.000 0.455 110 D N 0.173 120.534 120.400 -0.066 0.000 2.378 110 D HA 0.107 4.746 4.640 -0.001 0.000 0.227 110 D C 1.591 177.853 176.300 -0.064 0.000 1.012 110 D CA 0.925 54.892 54.000 -0.056 0.000 0.905 110 D CB -0.299 40.472 40.800 -0.049 0.000 0.895 110 D HN 0.517 nan 8.370 nan 0.000 0.532 111 G N -0.388 108.360 108.800 -0.087 0.000 2.159 111 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.256 111 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.256 111 G C -0.069 174.778 174.900 -0.087 0.000 0.977 111 G CA 0.350 45.403 45.100 -0.079 0.000 0.652 111 G HN 0.422 nan 8.290 nan 0.000 0.531 112 L N 1.268 122.417 121.223 -0.124 0.000 2.334 112 L HA 0.571 4.911 4.340 -0.001 0.000 0.273 112 L C -1.804 174.950 176.870 -0.193 0.000 1.013 112 L CA -2.635 52.137 54.840 -0.114 0.000 0.816 112 L CB 1.894 43.904 42.059 -0.082 0.000 1.278 112 L HN -0.133 nan 8.230 nan 0.000 0.431 113 P HA 0.029 nan 4.420 nan 0.000 0.272 113 P C -1.281 175.949 177.300 -0.117 0.000 1.223 113 P CA -0.117 62.910 63.100 -0.123 0.000 0.784 113 P CB 0.228 31.930 31.700 0.002 0.000 0.923 114 Y N -0.168 120.150 120.300 0.030 0.000 2.442 114 Y HA 0.110 4.660 4.550 -0.001 0.000 0.330 114 Y C 1.522 177.470 175.900 0.080 0.000 1.129 114 Y CA 0.201 58.302 58.100 0.003 0.000 1.365 114 Y CB 0.069 38.441 38.460 -0.146 0.000 1.233 114 Y HN 0.408 nan 8.280 nan 0.000 0.529 115 E N 1.675 122.002 120.200 0.213 0.000 2.289 115 E HA 0.362 4.711 4.350 -0.001 0.000 0.278 115 E C 0.917 177.619 176.600 0.170 0.000 1.032 115 E CA 0.471 56.962 56.400 0.151 0.000 0.854 115 E CB 0.347 30.105 29.700 0.096 0.000 1.046 115 E HN 0.914 nan 8.360 nan 0.000 0.409 116 G N 3.988 112.875 108.800 0.145 0.000 2.166 116 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 116 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 116 G C 0.228 175.237 174.900 0.182 0.000 0.986 116 G CA 0.511 45.688 45.100 0.127 0.000 0.683 116 G HN 0.623 nan 8.290 nan 0.000 0.527 117 F N 0.490 120.472 119.950 0.055 0.000 2.262 117 F HA 0.256 4.782 4.527 -0.001 0.000 0.292 117 F C 2.427 178.243 175.800 0.027 0.000 1.081 117 F CA 1.484 59.509 58.000 0.042 0.000 1.355 117 F CB -0.269 38.783 39.000 0.087 0.000 1.069 117 F HN 0.040 nan 8.300 nan 0.000 0.506 118 V N 0.894 120.776 119.914 -0.054 0.000 2.324 118 V HA -0.362 3.758 4.120 -0.001 0.000 0.250 118 V C 2.747 178.717 176.094 -0.207 0.000 1.060 118 V CA 2.021 64.207 62.300 -0.190 0.000 1.042 118 V CB -1.621 30.137 31.823 -0.108 0.000 0.650 118 V HN 0.454 nan 8.190 nan 0.000 0.450 119 A N -0.626 122.125 122.820 -0.114 0.000 1.898 119 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 119 A C 2.212 179.743 177.584 -0.089 0.000 1.181 119 A CA 1.602 53.586 52.037 -0.089 0.000 0.620 119 A CB -0.463 18.512 19.000 -0.040 0.000 0.819 119 A HN 0.498 nan 8.150 nan 0.000 0.442 120 L N -0.527 120.640 121.223 -0.094 0.000 2.046 120 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 120 L C 2.561 179.347 176.870 -0.141 0.000 1.077 120 L CA 1.175 55.966 54.840 -0.082 0.000 0.747 120 L CB -0.590 41.459 42.059 -0.016 0.000 0.896 120 L HN 0.255 nan 8.230 nan 0.000 0.432 121 V N 0.250 119.978 119.914 -0.309 0.000 2.295 121 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 121 V C 2.322 178.400 176.094 -0.026 0.000 1.049 121 V CA 1.944 64.107 62.300 -0.228 0.000 1.024 121 V CB -0.332 31.270 31.823 -0.370 0.000 0.648 121 V HN 0.308 nan 8.190 nan 0.000 0.447 122 I N 0.452 120.992 120.570 -0.050 0.000 2.208 122 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 122 I C 2.643 178.781 176.117 0.035 0.000 1.097 122 I CA 1.596 62.911 61.300 0.025 0.000 1.363 122 I CB -0.587 37.369 38.000 -0.074 0.000 1.051 122 I HN 0.295 nan 8.210 nan 0.000 0.413 123 A N 0.792 123.611 122.820 -0.002 0.000 1.902 123 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 123 A C 2.445 180.046 177.584 0.028 0.000 1.181 123 A CA 1.871 53.910 52.037 0.004 0.000 0.623 123 A CB -1.412 17.583 19.000 -0.009 0.000 0.818 123 A HN 0.463 nan 8.150 nan 0.000 0.443 124 G N -0.210 108.621 108.800 0.052 0.000 2.418 124 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 124 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 124 G C 1.560 176.569 174.900 0.182 0.000 1.158 124 G CA 1.019 46.192 45.100 0.121 0.000 0.771 124 G HN 0.426 nan 8.290 nan 0.000 0.545 125 L N -0.025 121.293 121.223 0.159 0.000 2.046 125 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 125 L C 2.869 179.812 176.870 0.121 0.000 1.077 125 L CA 1.134 56.084 54.840 0.184 0.000 0.747 125 L CB -0.309 41.879 42.059 0.214 0.000 0.896 125 L HN 0.172 nan 8.230 nan 0.000 0.432 126 E N 0.790 121.036 120.200 0.077 0.000 2.051 126 E HA -0.269 4.081 4.350 -0.001 0.000 0.192 126 E C 2.266 178.854 176.600 -0.020 0.000 0.991 126 E CA 1.314 57.730 56.400 0.028 0.000 0.799 126 E CB -0.027 29.682 29.700 0.014 0.000 0.748 126 E HN 0.322 nan 8.360 nan 0.000 0.449 127 R N -0.468 119.996 120.500 -0.060 0.000 2.159 127 R HA -0.130 4.210 4.340 -0.001 0.000 0.237 127 R C 1.312 177.381 176.300 -0.385 0.000 1.131 127 R CA 1.321 57.291 56.100 -0.216 0.000 0.982 127 R CB -0.077 30.066 30.300 -0.261 0.000 0.868 127 R HN 0.230 nan 8.270 nan 0.000 0.453 128 H N -0.282 118.796 119.070 0.013 0.000 2.487 128 H HA 0.285 4.841 4.556 -0.001 0.000 0.290 128 H C 0.029 175.350 175.328 -0.012 0.000 1.081 128 H CA 0.294 56.346 56.048 0.006 0.000 1.116 128 H CB 0.481 30.256 29.762 0.022 0.000 1.560 128 H HN 0.102 nan 8.280 nan 0.000 0.548 132 E N 1.141 121.346 120.200 0.009 0.000 2.516 132 E HA 0.068 4.417 4.350 -0.001 0.000 0.199 132 E C 0.712 177.294 176.600 -0.030 0.000 1.069 132 E CA 0.424 56.823 56.400 -0.001 0.000 0.876 132 E CB -0.065 29.633 29.700 -0.005 0.000 0.843 132 E HN 0.495 nan 8.360 nan 0.000 0.530 133 R N -0.140 120.318 120.500 -0.070 0.000 2.613 133 R HA 0.187 4.527 4.340 -0.001 0.000 0.361 133 R C -0.238 176.002 176.300 -0.101 0.000 1.072 133 R CA 0.033 56.071 56.100 -0.103 0.000 1.089 133 R CB 0.882 31.073 30.300 -0.183 0.000 1.343 133 R HN -0.139 nan 8.270 nan 0.000 0.571 134 T N 0.319 114.817 114.554 -0.094 0.000 2.807 134 T HA 0.310 4.660 4.350 -0.001 0.000 0.279 134 T C -0.172 174.362 174.700 -0.276 0.000 0.993 134 T CA -0.290 61.694 62.100 -0.194 0.000 0.970 134 T CB 2.399 71.052 68.868 -0.358 0.000 0.950 134 T HN -0.159 nan 8.240 nan 0.000 0.441 135 T N 3.254 117.642 114.554 -0.277 0.000 2.824 135 T HA 0.607 4.956 4.350 -0.001 0.000 0.280 135 T C -0.654 173.836 174.700 -0.349 0.000 0.995 135 T CA -0.356 61.631 62.100 -0.188 0.000 1.009 135 T CB 0.278 69.106 68.868 -0.067 0.000 0.955 135 T HN 0.326 nan 8.240 nan 0.000 0.452 136 F N 2.071 122.012 119.950 -0.014 0.000 2.422 136 F HA 0.618 5.145 4.527 -0.001 0.000 0.333 136 F C 0.933 176.709 175.800 -0.039 0.000 1.095 136 F CA -0.606 57.368 58.000 -0.042 0.000 1.038 136 F CB 1.677 40.665 39.000 -0.019 0.000 1.156 136 F HN 0.556 nan 8.300 nan 0.000 0.483 137 S N 0.969 116.738 115.700 0.115 0.000 2.588 137 S HA 0.866 5.336 4.470 -0.001 0.000 0.275 137 S C -0.921 173.697 174.600 0.031 0.000 1.130 137 S CA -0.743 57.473 58.200 0.026 0.000 0.855 137 S CB 2.002 65.152 63.200 -0.084 0.000 1.116 137 S HN 0.674 nan 8.310 nan 0.000 0.472 138 S N -0.431 115.276 115.700 0.012 0.000 2.565 138 S HA 0.545 5.015 4.470 -0.001 0.000 0.274 138 S C -0.855 173.786 174.600 0.068 0.000 1.144 138 S CA -0.694 57.548 58.200 0.070 0.000 0.849 138 S CB 0.575 63.848 63.200 0.121 0.000 1.103 138 S HN 0.632 nan 8.310 nan 0.000 0.455 139 F N 1.319 121.324 119.950 0.093 0.000 2.512 139 F HA 0.323 4.850 4.527 -0.001 0.000 0.296 139 F C 0.620 176.614 175.800 0.323 0.000 1.110 139 F CA 0.392 58.478 58.000 0.144 0.000 1.446 139 F CB 0.249 39.259 39.000 0.017 0.000 1.092 139 F HN 0.264 nan 8.300 nan 0.000 0.554 140 L N 0.537 121.961 121.223 0.336 0.000 2.260 140 L HA 0.162 4.501 4.340 -0.001 0.000 0.289 140 L C 1.014 177.898 176.870 0.023 0.000 1.057 140 L CA 0.125 55.074 54.840 0.183 0.000 0.811 140 L CB 0.863 42.985 42.059 0.105 0.000 1.184 140 L HN 0.080 nan 8.230 nan 0.000 0.429 141 L N 2.760 123.903 121.223 -0.133 0.000 2.127 141 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 141 L C 2.375 179.121 176.870 -0.206 0.000 1.089 141 L CA 1.304 55.894 54.840 -0.417 0.000 0.757 141 L CB -0.451 41.187 42.059 -0.701 0.000 0.899 141 L HN 0.904 nan 8.230 nan 0.000 0.434 142 A N -0.658 122.108 122.820 -0.090 0.000 1.908 142 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 142 A C 1.749 179.328 177.584 -0.008 0.000 1.181 142 A CA 1.284 53.303 52.037 -0.031 0.000 0.627 142 A CB -0.383 18.613 19.000 -0.006 0.000 0.818 142 A HN 0.387 nan 8.150 nan 0.000 0.445 146 E N 1.089 121.341 120.200 0.087 0.000 2.110 146 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 146 E C 2.044 178.663 176.600 0.031 0.000 0.988 146 E CA 0.750 57.191 56.400 0.068 0.000 0.804 146 E CB 0.075 29.795 29.700 0.033 0.000 0.745 146 E HN 0.177 nan 8.360 nan 0.000 0.458 147 L N -0.388 120.837 121.223 0.003 0.000 2.093 147 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 147 L C 2.281 179.153 176.870 0.004 0.000 1.085 147 L CA 1.163 55.949 54.840 -0.090 0.000 0.755 147 L CB -0.456 41.531 42.059 -0.119 0.000 0.904 147 L HN 0.386 nan 8.230 nan 0.000 0.435 148 W N 1.415 122.668 121.300 -0.078 0.000 2.342 148 W HA -0.226 4.434 4.660 -0.001 0.000 0.297 148 W C 2.366 178.858 176.519 -0.045 0.000 1.213 148 W CA 1.528 58.845 57.345 -0.047 0.000 1.251 148 W CB 0.068 29.504 29.460 -0.039 0.000 1.136 148 W HN -0.092 nan 8.180 nan 0.000 0.526 149 K N -0.418 119.989 120.400 0.011 0.000 2.103 149 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 149 K C 2.144 178.618 176.600 -0.211 0.000 1.052 149 K CA 1.212 57.372 56.287 -0.212 0.000 0.945 149 K CB -0.397 32.115 32.500 0.019 0.000 0.722 149 K HN 0.173 nan 8.250 nan 0.000 0.443 150 A N 0.622 123.355 122.820 -0.146 0.000 2.132 150 A HA 0.020 4.340 4.320 -0.001 0.000 0.213 150 A C 0.864 178.347 177.584 -0.169 0.000 1.154 150 A CA 0.695 52.641 52.037 -0.152 0.000 0.753 150 A CB 0.406 19.313 19.000 -0.156 0.000 0.826 150 A HN 0.201 nan 8.150 nan 0.000 0.469 151 T N -2.245 112.201 114.554 -0.179 0.000 2.942 151 T HA 0.362 4.712 4.350 -0.001 0.000 0.327 151 T C 0.545 175.192 174.700 -0.087 0.000 1.360 151 T CA 0.308 62.333 62.100 -0.125 0.000 1.055 151 T CB 1.362 70.140 68.868 -0.150 0.000 1.261 151 T HN 0.258 nan 8.240 nan 0.000 0.485 152 T N 0.794 115.325 114.554 -0.037 0.000 3.107 152 T HA 0.304 4.653 4.350 -0.001 0.000 0.249 152 T C 0.801 175.540 174.700 0.065 0.000 1.096 152 T CA -0.352 61.743 62.100 -0.007 0.000 1.012 152 T CB 0.017 68.873 68.868 -0.019 0.000 0.977 152 T HN 0.330 nan 8.240 nan 0.000 0.527 153 R N 2.559 123.132 120.500 0.122 0.000 2.738 153 R HA 0.340 4.680 4.340 -0.001 0.000 0.268 153 R C -2.639 173.784 176.300 0.206 0.000 1.062 153 R CA -2.531 53.681 56.100 0.187 0.000 1.158 153 R CB -0.596 29.902 30.300 0.330 0.000 1.046 153 R HN 0.213 nan 8.270 nan 0.000 0.493 154 P HA 0.135 nan 4.420 nan 0.000 0.269 154 P C -0.568 176.862 177.300 0.218 0.000 1.215 154 P CA 0.190 63.392 63.100 0.169 0.000 0.780 154 P CB 0.560 32.327 31.700 0.112 0.000 0.898 155 R N 1.378 122.001 120.500 0.204 0.000 2.686 155 R HA 0.737 5.076 4.340 -0.001 0.000 0.283 155 R C -0.933 175.459 176.300 0.155 0.000 0.978 155 R CA -0.966 55.251 56.100 0.195 0.000 0.897 155 R CB 1.463 31.870 30.300 0.177 0.000 1.192 155 R HN 0.391 nan 8.270 nan 0.000 0.457 156 L N -0.784 120.517 121.223 0.131 0.000 2.431 156 L HA 0.659 4.998 4.340 -0.001 0.000 0.266 156 L C -1.722 175.231 176.870 0.139 0.000 0.978 156 L CA -0.619 54.291 54.840 0.116 0.000 0.822 156 L CB 1.631 43.727 42.059 0.062 0.000 1.310 156 L HN 0.686 nan 8.230 nan 0.000 0.409 157 W N 5.699 126.957 121.300 -0.069 0.000 2.314 157 W HA 0.659 5.318 4.660 -0.001 0.000 0.310 157 W C -1.400 175.010 176.519 -0.182 0.000 1.075 157 W CA -1.629 55.646 57.345 -0.117 0.000 1.253 157 W CB 1.069 30.483 29.460 -0.077 0.000 1.238 157 W HN 0.622 nan 8.180 nan 0.000 0.440 158 L N 7.525 128.464 121.223 -0.473 0.000 2.315 158 L HA 0.238 4.578 4.340 -0.001 0.000 0.283 158 L C -0.017 176.237 176.870 -1.026 0.000 1.089 158 L CA -0.726 53.552 54.840 -0.937 0.000 0.833 158 L CB 0.412 41.362 42.059 -1.849 0.000 1.170 158 L HN 0.048 nan 8.230 nan 0.000 0.442 159 V N 3.025 122.578 119.914 -0.600 0.000 2.318 159 V HA 0.167 4.287 4.120 -0.001 0.000 0.271 159 V C 0.556 176.736 176.094 0.143 0.000 1.030 159 V CA -0.544 61.459 62.300 -0.494 0.000 0.844 159 V CB 1.260 32.744 31.823 -0.564 0.000 1.015 159 V HN 0.916 nan 8.190 nan 0.000 0.460 160 S N 5.623 121.525 115.700 0.337 0.000 2.584 160 S HA 0.276 4.746 4.470 -0.001 0.000 0.270 160 S C -1.647 173.096 174.600 0.238 0.000 1.346 160 S CA -0.880 57.622 58.200 0.504 0.000 1.018 160 S CB 0.913 64.305 63.200 0.321 0.000 0.899 160 S HN 0.483 nan 8.310 nan 0.000 0.542 161 P HA -0.081 nan 4.420 nan 0.000 0.216 161 P C 1.561 178.880 177.300 0.033 0.000 1.153 161 P CA 1.403 64.527 63.100 0.040 0.000 0.858 161 P CB -0.135 31.540 31.700 -0.041 0.000 0.789 162 S N -0.689 115.042 115.700 0.051 0.000 2.353 162 S HA -0.135 4.335 4.470 -0.001 0.000 0.222 162 S C 2.015 176.644 174.600 0.048 0.000 1.035 162 S CA 1.507 59.731 58.200 0.041 0.000 1.025 162 S CB -1.321 61.904 63.200 0.043 0.000 0.902 162 S HN -0.049 nan 8.310 nan 0.000 0.440 163 V N 1.808 121.763 119.914 0.068 0.000 2.295 163 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 163 V C 2.271 178.389 176.094 0.039 0.000 1.049 163 V CA 1.592 63.933 62.300 0.068 0.000 1.024 163 V CB -0.678 31.192 31.823 0.079 0.000 0.648 163 V HN 0.337 nan 8.190 nan 0.000 0.447 164 L N 0.021 121.254 121.223 0.016 0.000 2.046 164 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 164 L C 2.509 179.389 176.870 0.017 0.000 1.077 164 L CA 2.282 57.127 54.840 0.008 0.000 0.747 164 L CB -0.860 41.200 42.059 0.001 0.000 0.896 164 L HN 0.453 nan 8.230 nan 0.000 0.432 165 Q N -1.213 118.595 119.800 0.014 0.000 2.046 165 Q HA -0.231 4.109 4.340 -0.001 0.000 0.200 165 Q C 2.115 178.126 176.000 0.018 0.000 0.975 165 Q CA 1.862 57.670 55.803 0.009 0.000 0.836 165 Q CB -0.058 28.680 28.738 0.001 0.000 0.896 165 Q HN 0.680 nan 8.270 nan 0.000 0.428 166 Q N -0.212 119.604 119.800 0.027 0.000 2.062 166 Q HA -0.083 4.257 4.340 -0.001 0.000 0.196 166 Q C 2.150 178.174 176.000 0.040 0.000 0.967 166 Q CA 0.918 56.740 55.803 0.032 0.000 0.832 166 Q CB 0.104 28.863 28.738 0.035 0.000 0.899 166 Q HN 0.253 nan 8.270 nan 0.000 0.442 167 L N -0.224 121.032 121.223 0.055 0.000 2.046 167 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 167 L C 1.045 177.947 176.870 0.053 0.000 1.077 167 L CA 1.813 56.693 54.840 0.066 0.000 0.747 167 L CB -0.942 41.176 42.059 0.099 0.000 0.896 167 L HN 0.375 nan 8.230 nan 0.000 0.432 168 G N -1.915 106.912 108.800 0.044 0.000 2.733 168 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 168 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 168 G C -1.944 172.983 174.900 0.045 0.000 1.373 168 G CA -0.331 44.790 45.100 0.035 0.000 0.838 168 G HN 0.068 nan 8.290 nan 0.000 0.588 169 P HA -0.061 nan 4.420 nan 0.000 0.217 169 P C 2.097 179.432 177.300 0.057 0.000 1.150 169 P CA 2.146 65.273 63.100 0.045 0.000 0.832 169 P CB -0.255 31.461 31.700 0.027 0.000 0.787 170 G N 0.705 109.533 108.800 0.046 0.000 2.459 170 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 170 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 170 G C 1.787 176.728 174.900 0.067 0.000 1.183 170 G CA 1.318 46.448 45.100 0.049 0.000 0.776 170 G HN 0.375 nan 8.290 nan 0.000 0.552 171 A N -0.201 122.663 122.820 0.072 0.000 1.929 171 A HA 0.178 4.497 4.320 -0.001 0.000 0.216 171 A C 2.594 180.262 177.584 0.139 0.000 1.176 171 A CA 1.619 53.710 52.037 0.090 0.000 0.628 171 A CB -0.491 18.558 19.000 0.081 0.000 0.816 171 A HN 0.256 nan 8.150 nan 0.000 0.444 172 V N 0.249 120.253 119.914 0.150 0.000 2.287 172 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 172 V C 2.414 178.662 176.094 0.258 0.000 1.053 172 V CA 2.179 64.617 62.300 0.230 0.000 1.027 172 V CB -0.629 31.268 31.823 0.123 0.000 0.646 172 V HN 0.585 nan 8.190 nan 0.000 0.447 173 I N -0.352 120.318 120.570 0.167 0.000 2.202 173 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 173 I C 2.530 178.724 176.117 0.129 0.000 1.091 173 I CA 1.569 62.958 61.300 0.149 0.000 1.368 173 I CB -0.401 37.661 38.000 0.104 0.000 1.058 173 I HN 0.362 nan 8.210 nan 0.000 0.410 174 E N 0.242 120.504 120.200 0.103 0.000 2.110 174 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 174 E C 2.119 178.766 176.600 0.078 0.000 0.988 174 E CA 1.846 58.291 56.400 0.075 0.000 0.804 174 E CB -0.140 29.594 29.700 0.058 0.000 0.745 174 E HN 0.483 nan 8.360 nan 0.000 0.458 175 T N 0.902 115.524 114.554 0.115 0.000 2.777 175 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 175 T C 2.035 176.770 174.700 0.058 0.000 1.040 175 T CA 1.140 63.300 62.100 0.100 0.000 1.141 175 T CB -0.229 68.701 68.868 0.103 0.000 0.868 175 T HN 0.247 nan 8.240 nan 0.000 0.444 176 A N 1.352 124.242 122.820 0.116 0.000 1.883 176 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 176 A C 2.299 179.893 177.584 0.017 0.000 1.186 176 A CA 1.354 53.440 52.037 0.082 0.000 0.624 176 A CB -0.879 18.278 19.000 0.261 0.000 0.822 176 A HN 0.511 nan 8.150 nan 0.000 0.444 177 I N -0.211 120.385 120.570 0.042 0.000 2.226 177 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 177 I C 2.919 179.005 176.117 -0.051 0.000 1.100 177 I CA 1.081 62.386 61.300 0.007 0.000 1.374 177 I CB -0.293 37.729 38.000 0.037 0.000 1.057 177 I HN 0.362 nan 8.210 nan 0.000 0.413 178 A N -0.431 122.358 122.820 -0.052 0.000 1.972 178 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 178 A C 1.913 179.301 177.584 -0.327 0.000 1.169 178 A CA 1.349 53.292 52.037 -0.156 0.000 0.635 178 A CB -0.775 18.145 19.000 -0.133 0.000 0.810 178 A HN 0.486 nan 8.150 nan 0.000 0.446 179 H N -0.471 118.430 119.070 -0.283 0.000 2.538 179 H HA 0.185 4.741 4.556 -0.001 0.000 0.286 179 H C 0.182 175.253 175.328 -0.427 0.000 1.035 179 H CA 0.480 56.294 56.048 -0.392 0.000 1.169 179 H CB 0.058 29.566 29.762 -0.425 0.000 1.417 179 H HN 0.435 nan 8.280 nan 0.000 0.567 180 S N 0.804 116.337 115.700 -0.278 0.000 3.614 180 S HA -0.175 4.294 4.470 -0.001 0.000 0.360 180 S C 0.308 174.653 174.600 -0.425 0.000 1.023 180 S CA 0.238 58.265 58.200 -0.288 0.000 1.114 180 S CB -1.766 61.298 63.200 -0.226 0.000 0.907 180 S HN 0.361 nan 8.310 nan 0.000 0.470 181 I N 1.590 121.954 120.570 -0.343 0.000 2.359 181 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 181 I C 1.193 177.136 176.117 -0.289 0.000 0.987 181 I CA -0.664 60.480 61.300 -0.261 0.000 1.225 181 I CB 0.952 38.919 38.000 -0.056 0.000 1.366 181 I HN 0.256 nan 8.210 nan 0.000 0.466 182 H N 4.242 123.388 119.070 0.125 0.000 2.652 182 H HA 0.318 4.874 4.556 -0.001 0.000 0.274 182 H C -0.158 175.243 175.328 0.123 0.000 1.021 182 H CA 0.166 56.284 56.048 0.116 0.000 1.187 182 H CB 0.735 30.559 29.762 0.104 0.000 1.505 182 H HN 0.585 nan 8.280 nan 0.000 0.530 183 E N 1.244 121.568 120.200 0.207 0.000 2.335 183 E HA 0.391 4.741 4.350 -0.001 0.000 0.280 183 E C -1.183 175.512 176.600 0.158 0.000 0.918 183 E CA -0.647 55.857 56.400 0.173 0.000 0.765 183 E CB 2.181 31.967 29.700 0.144 0.000 1.218 183 E HN 0.207 nan 8.360 nan 0.000 0.425 184 I N -0.124 120.524 120.570 0.129 0.000 2.797 184 I HA 0.884 5.054 4.170 -0.001 0.000 0.307 184 I C -0.148 175.931 176.117 -0.063 0.000 1.033 184 I CA -0.980 60.357 61.300 0.061 0.000 1.071 184 I CB 2.247 40.287 38.000 0.067 0.000 1.255 184 I HN 0.488 nan 8.210 nan 0.000 0.445 185 G N 3.971 112.716 108.800 -0.091 0.000 2.557 185 G HA2 0.596 4.555 3.960 -0.001 0.000 0.310 185 G HA3 0.596 4.555 3.960 -0.001 0.000 0.310 185 G C -0.670 174.288 174.900 0.096 0.000 1.328 185 G CA -0.642 44.433 45.100 -0.042 0.000 0.945 185 G HN 0.845 nan 8.290 nan 0.000 0.494 186 V N 0.250 120.051 119.914 -0.188 0.000 2.850 186 V HA 0.568 4.688 4.120 -0.001 0.000 0.315 186 V C 0.314 175.851 176.094 -0.930 0.000 1.064 186 V CA -1.389 60.751 62.300 -0.266 0.000 0.979 186 V CB 1.632 33.364 31.823 -0.151 0.000 1.039 186 V HN 0.773 nan 8.190 nan 0.000 0.452 187 H N 2.183 120.472 119.070 -1.301 0.000 3.034 187 H HA 0.064 4.620 4.556 -0.001 0.000 0.324 187 H C 0.972 175.864 175.328 -0.726 0.000 1.015 187 H CA 0.847 56.007 56.048 -1.481 0.000 1.429 187 H CB 1.307 30.416 29.762 -1.088 0.000 1.429 187 H HN 0.860 nan 8.280 nan 0.000 0.585 188 I N 4.302 124.522 120.570 -0.582 0.000 2.248 188 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 188 I C 1.446 177.508 176.117 -0.093 0.000 1.107 188 I CA 1.533 62.658 61.300 -0.291 0.000 1.373 188 I CB -0.258 37.535 38.000 -0.345 0.000 1.055 188 I HN 0.607 nan 8.210 nan 0.000 0.418 189 D N -0.555 119.905 120.400 0.100 0.000 2.310 189 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 189 D C 2.134 178.387 176.300 -0.078 0.000 0.965 189 D CA 1.550 55.538 54.000 -0.021 0.000 0.879 189 D CB -0.261 40.479 40.800 -0.101 0.000 0.921 189 D HN 0.561 nan 8.370 nan 0.000 0.510 190 T N -2.728 111.776 114.554 -0.084 0.000 3.060 190 T HA 0.429 4.779 4.350 -0.001 0.000 0.249 190 T C 0.834 175.527 174.700 -0.013 0.000 1.079 190 T CA -0.215 61.843 62.100 -0.070 0.000 1.013 190 T CB 0.266 69.081 68.868 -0.088 0.000 0.975 190 T HN 0.024 nan 8.240 nan 0.000 0.518 191 A N 2.135 124.961 122.820 0.010 0.000 2.340 191 A HA 0.656 4.975 4.320 -0.001 0.000 0.268 191 A C -0.104 177.507 177.584 0.045 0.000 1.100 191 A CA -0.501 51.608 52.037 0.120 0.000 0.803 191 A CB 0.334 19.454 19.000 0.200 0.000 1.043 191 A HN 0.740 nan 8.150 nan 0.000 0.488 192 D N -1.372 119.039 120.400 0.018 0.000 2.665 192 D HA 0.501 5.141 4.640 -0.001 0.000 0.287 192 D C 0.373 176.617 176.300 -0.095 0.000 1.266 192 D CA 0.015 53.995 54.000 -0.033 0.000 0.830 192 D CB 0.804 41.582 40.800 -0.037 0.000 1.356 192 D HN 0.474 nan 8.370 nan 0.000 0.437 193 A N -0.000 122.770 122.820 -0.083 0.000 1.933 193 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 193 A C 2.008 179.510 177.584 -0.138 0.000 1.175 193 A CA 2.144 54.117 52.037 -0.106 0.000 0.628 193 A CB -1.518 17.444 19.000 -0.062 0.000 0.814 193 A HN 0.663 nan 8.150 nan 0.000 0.444 194 G N -0.241 108.495 108.800 -0.106 0.000 2.421 194 G HA2 0.040 3.999 3.960 -0.001 0.000 0.216 194 G HA3 0.040 3.999 3.960 -0.001 0.000 0.216 194 G C 0.885 175.703 174.900 -0.137 0.000 1.171 194 G CA 0.972 46.012 45.100 -0.099 0.000 0.775 194 G HN 0.494 nan 8.290 nan 0.000 0.543 198 Q N 0.573 120.308 119.800 -0.109 0.000 2.050 198 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 198 Q C 1.809 177.790 176.000 -0.031 0.000 0.980 198 Q CA 2.459 58.228 55.803 -0.056 0.000 0.840 198 Q CB -0.146 28.564 28.738 -0.047 0.000 0.898 198 Q HN 0.479 nan 8.270 nan 0.000 0.424 199 V N 1.045 120.929 119.914 -0.051 0.000 2.332 199 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 199 V C 2.253 178.375 176.094 0.048 0.000 1.055 199 V CA 2.117 64.436 62.300 0.031 0.000 1.038 199 V CB -0.596 31.287 31.823 0.099 0.000 0.651 199 V HN 0.441 nan 8.190 nan 0.000 0.450 200 Q N -0.373 119.429 119.800 0.004 0.000 2.123 200 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 200 Q C 2.441 178.457 176.000 0.026 0.000 0.966 200 Q CA 1.466 57.287 55.803 0.029 0.000 0.845 200 Q CB -0.377 28.365 28.738 0.007 0.000 0.907 200 Q HN 0.665 nan 8.270 nan 0.000 0.439 201 A N 1.189 124.014 122.820 0.007 0.000 1.978 201 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 201 A C 2.146 179.747 177.584 0.028 0.000 1.170 201 A CA 1.547 53.591 52.037 0.012 0.000 0.636 201 A CB -0.523 18.477 19.000 0.000 0.000 0.810 201 A HN 0.370 nan 8.150 nan 0.000 0.448 202 A N -1.850 120.993 122.820 0.039 0.000 2.235 202 A HA 0.405 4.725 4.320 -0.001 0.000 0.208 202 A C 1.747 179.375 177.584 0.072 0.000 1.172 202 A CA 1.185 53.255 52.037 0.055 0.000 0.786 202 A CB -0.961 18.078 19.000 0.065 0.000 0.804 202 A HN 1.900 nan 8.150 nan 0.000 0.479 203 G N -1.519 107.324 108.800 0.072 0.000 2.141 203 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.242 203 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.242 203 G C -0.045 174.926 174.900 0.118 0.000 0.982 203 G CA 0.293 45.443 45.100 0.084 0.000 0.662 203 G HN 0.451 nan 8.290 nan 0.000 0.527 204 L N 0.584 121.885 121.223 0.129 0.000 2.331 204 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 204 L C -0.103 176.868 176.870 0.169 0.000 1.022 204 L CA -1.263 53.677 54.840 0.167 0.000 0.812 204 L CB 1.120 43.285 42.059 0.176 0.000 1.257 204 L HN -0.067 nan 8.230 nan 0.000 0.435 205 D N 1.122 121.629 120.400 0.178 0.000 2.339 205 D HA 0.260 4.900 4.640 -0.001 0.000 0.245 205 D C -0.988 175.458 176.300 0.244 0.000 1.115 205 D CA 0.328 54.438 54.000 0.182 0.000 0.917 205 D CB 1.429 42.314 40.800 0.142 0.000 1.192 205 D HN 0.169 nan 8.370 nan 0.000 0.428 206 F N 0.547 120.532 119.950 0.059 0.000 2.536 206 F HA 0.552 5.079 4.527 -0.001 0.000 0.322 206 F C 0.005 175.834 175.800 0.049 0.000 1.144 206 F CA -0.354 57.674 58.000 0.048 0.000 0.924 206 F CB 1.462 40.482 39.000 0.033 0.000 1.181 206 F HN 0.276 nan 8.300 nan 0.000 0.438 207 G N 3.235 111.716 108.800 -0.532 0.000 2.818 207 G HA2 0.652 4.612 3.960 -0.001 0.000 0.286 207 G HA3 0.652 4.612 3.960 -0.001 0.000 0.286 207 G C -1.818 172.741 174.900 -0.568 0.000 1.364 207 G CA -0.792 44.074 45.100 -0.390 0.000 0.938 207 G HN 0.824 nan 8.290 nan 0.000 0.490 208 C N -0.473 118.676 119.300 -0.252 0.000 3.044 208 C HA 0.931 5.390 4.460 -0.001 0.000 0.315 208 C C -1.009 173.956 174.990 -0.041 0.000 1.320 208 C CA -0.718 58.147 59.018 -0.255 0.000 1.582 208 C CB 1.459 29.039 27.740 -0.268 0.000 2.039 208 C HN 0.834 nan 8.230 nan 0.000 0.466 209 W N -1.448 119.714 121.300 -0.231 0.000 3.062 209 W HA 0.579 5.239 4.660 -0.000 0.000 0.336 209 W C 0.115 176.338 176.519 -0.492 0.000 1.224 209 W CA -0.597 56.588 57.345 -0.267 0.000 1.159 209 W CB 0.597 29.935 29.460 -0.204 0.000 1.454 209 W HN 1.521 nan 8.180 nan 0.000 0.569 210 A N -0.063 122.560 122.820 -0.329 0.000 2.925 210 A HA 0.023 4.343 4.320 -0.001 0.000 0.265 210 A C 0.287 177.220 177.584 -1.085 0.000 1.419 210 A CA 1.141 52.641 52.037 -0.896 0.000 0.807 210 A CB -1.963 16.520 19.000 -0.861 0.000 1.043 210 A HN 1.873 nan 8.150 nan 0.000 0.600 211 A N 0.273 122.721 122.820 -0.621 0.000 2.922 211 A HA 0.574 4.894 4.320 -0.001 0.000 0.298 211 A C 0.849 178.309 177.584 -0.207 0.000 1.588 211 A CA 0.225 52.017 52.037 -0.409 0.000 1.288 211 A CB -0.370 18.403 19.000 -0.378 0.000 1.130 211 A HN 0.618 nan 8.150 nan 0.000 0.557 212 H N 0.858 119.883 119.070 -0.074 0.000 2.604 212 H HA 0.058 4.613 4.556 -0.001 0.000 0.273 212 H C 1.288 176.595 175.328 -0.034 0.000 0.971 212 H CA 1.286 57.316 56.048 -0.031 0.000 1.249 212 H CB 0.034 29.781 29.762 -0.025 0.000 1.449 212 H HN 0.656 nan 8.280 nan 0.000 0.512 213 T N -1.334 113.248 114.554 0.047 0.000 2.927 213 T HA 0.207 4.557 4.350 -0.001 0.000 0.281 213 T C -1.830 172.854 174.700 -0.027 0.000 0.998 213 T CA -2.043 60.064 62.100 0.011 0.000 1.019 213 T CB 2.450 71.316 68.868 -0.003 0.000 1.061 213 T HN -0.214 nan 8.240 nan 0.000 0.518 214 P HA -0.114 nan 4.420 nan 0.000 0.216 214 P C 1.927 179.194 177.300 -0.054 0.000 1.150 214 P CA 1.445 64.526 63.100 -0.030 0.000 0.837 214 P CB -0.133 31.558 31.700 -0.014 0.000 0.786 215 S N -0.646 115.022 115.700 -0.052 0.000 2.368 215 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 215 S C 2.053 176.591 174.600 -0.103 0.000 1.029 215 S CA 0.996 59.159 58.200 -0.062 0.000 0.988 215 S CB -1.359 61.812 63.200 -0.047 0.000 0.838 215 S HN 0.187 nan 8.310 nan 0.000 0.462 216 Q N 0.780 120.505 119.800 -0.124 0.000 2.084 216 Q HA 0.052 4.392 4.340 -0.001 0.000 0.202 216 Q C 2.278 178.090 176.000 -0.313 0.000 0.978 216 Q CA 1.635 57.321 55.803 -0.195 0.000 0.844 216 Q CB -0.464 28.155 28.738 -0.198 0.000 0.898 216 Q HN 0.612 nan 8.270 nan 0.000 0.426 217 I N 0.176 120.563 120.570 -0.304 0.000 2.202 217 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 217 I C 2.219 178.096 176.117 -0.401 0.000 1.091 217 I CA 1.201 62.216 61.300 -0.475 0.000 1.368 217 I CB -0.357 37.506 38.000 -0.228 0.000 1.058 217 I HN 0.178 nan 8.210 nan 0.000 0.410 218 T N 0.527 114.956 114.554 -0.209 0.000 2.720 218 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 218 T C 1.921 176.533 174.700 -0.147 0.000 1.037 218 T CA 1.534 63.556 62.100 -0.129 0.000 1.144 218 T CB -0.216 68.628 68.868 -0.040 0.000 0.864 218 T HN 0.300 nan 8.240 nan 0.000 0.444 219 K N 1.104 121.410 120.400 -0.157 0.000 2.032 219 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 219 K C 2.538 179.036 176.600 -0.170 0.000 1.048 219 K CA 1.377 57.586 56.287 -0.131 0.000 0.927 219 K CB -0.387 32.039 32.500 -0.123 0.000 0.712 219 K HN 0.273 nan 8.250 nan 0.000 0.441 220 A N 1.337 123.976 122.820 -0.303 0.000 1.908 220 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 220 A C 2.162 179.617 177.584 -0.215 0.000 1.181 220 A CA 1.608 53.450 52.037 -0.326 0.000 0.627 220 A CB -0.674 17.872 19.000 -0.755 0.000 0.818 220 A HN 0.352 nan 8.150 nan 0.000 0.445 221 L N -0.739 120.300 121.223 -0.307 0.000 2.056 221 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 221 L C 2.123 178.793 176.870 -0.334 0.000 1.078 221 L CA 1.371 55.980 54.840 -0.385 0.000 0.749 221 L CB -0.646 40.997 42.059 -0.693 0.000 0.901 221 L HN 0.279 nan 8.230 nan 0.000 0.433 222 D N 0.198 120.510 120.400 -0.146 0.000 2.144 222 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 222 D C 2.352 178.677 176.300 0.042 0.000 0.984 222 D CA 1.192 55.238 54.000 0.076 0.000 0.834 222 D CB -0.112 40.735 40.800 0.078 0.000 0.955 222 D HN 0.268 nan 8.370 nan 0.000 0.465 223 L N -0.388 120.838 121.223 0.005 0.000 2.291 223 L HA 0.031 4.371 4.340 -0.001 0.000 0.214 223 L C 1.409 178.311 176.870 0.054 0.000 1.120 223 L CA 0.722 55.580 54.840 0.030 0.000 0.799 223 L CB -0.351 41.740 42.059 0.053 0.000 0.925 223 L HN 0.153 nan 8.230 nan 0.000 0.446 224 G N 0.807 109.636 108.800 0.049 0.000 2.182 224 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.248 224 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.248 224 G C 0.295 175.264 174.900 0.114 0.000 1.042 224 G CA 0.194 45.337 45.100 0.072 0.000 0.775 224 G HN 0.262 nan 8.290 nan 0.000 0.501 225 V N -2.242 117.759 119.914 0.144 0.000 3.237 225 V HA 0.505 4.624 4.120 -0.001 0.000 0.305 225 V C 1.838 178.022 176.094 0.151 0.000 1.096 225 V CA 0.849 63.272 62.300 0.206 0.000 1.130 225 V CB 1.209 33.137 31.823 0.175 0.000 1.048 225 V HN 0.391 nan 8.190 nan 0.000 0.484 226 K N 1.607 122.087 120.400 0.134 0.000 2.057 226 K HA 0.083 4.403 4.320 -0.001 0.000 0.206 226 K C 0.356 176.990 176.600 0.057 0.000 1.050 226 K CA 1.716 58.056 56.287 0.089 0.000 0.935 226 K CB 0.251 32.799 32.500 0.081 0.000 0.715 226 K HN 0.696 nan 8.250 nan 0.000 0.439 227 V N 0.083 120.028 119.914 0.051 0.000 3.147 227 V HA 0.476 4.596 4.120 -0.001 0.000 0.299 227 V C -2.090 174.049 176.094 0.075 0.000 1.302 227 V CA -0.954 61.346 62.300 0.000 0.000 1.015 227 V CB 1.758 33.563 31.823 -0.030 0.000 1.086 227 V HN 0.254 nan 8.190 nan 0.000 0.437 228 F N 1.858 121.789 119.950 -0.032 0.000 2.601 228 F HA 0.878 5.404 4.527 -0.001 0.000 0.309 228 F C -0.219 175.577 175.800 -0.007 0.000 1.089 228 F CA -0.306 57.664 58.000 -0.050 0.000 0.940 228 F CB 1.463 40.409 39.000 -0.090 0.000 1.273 228 F HN 0.632 nan 8.300 nan 0.000 0.450 229 T N -0.412 114.231 114.554 0.148 0.000 2.909 229 T HA 0.650 5.000 4.350 -0.001 0.000 0.286 229 T C -0.479 174.345 174.700 0.206 0.000 1.002 229 T CA -0.457 61.715 62.100 0.120 0.000 1.074 229 T CB 1.625 70.571 68.868 0.129 0.000 0.984 229 T HN 1.024 nan 8.240 nan 0.000 0.495 230 T N 0.506 115.208 114.554 0.246 0.000 2.982 230 T HA 0.317 4.666 4.350 -0.001 0.000 0.321 230 T C -0.380 174.515 174.700 0.324 0.000 1.229 230 T CA -0.655 61.653 62.100 0.348 0.000 1.044 230 T CB 1.662 70.756 68.868 0.376 0.000 1.184 230 T HN 0.574 nan 8.240 nan 0.000 0.477 231 D N 2.435 123.017 120.400 0.304 0.000 2.355 231 D HA 0.151 4.790 4.640 -0.001 0.000 0.218 231 D C 0.662 176.966 176.300 0.007 0.000 1.004 231 D CA 0.531 54.547 54.000 0.027 0.000 0.880 231 D CB 0.373 40.935 40.800 -0.398 0.000 0.911 231 D HN 0.382 nan 8.370 nan 0.000 0.528 232 R N 0.772 121.320 120.500 0.079 0.000 2.748 232 R HA 0.166 4.505 4.340 -0.001 0.000 0.283 232 R C -1.838 174.513 176.300 0.085 0.000 1.507 232 R CA -1.126 54.995 56.100 0.035 0.000 1.666 232 R CB 1.510 31.826 30.300 0.027 0.000 1.237 232 R HN 0.008 nan 8.270 nan 0.000 0.633 233 P HA -0.152 nan 4.420 nan 0.000 0.217 233 P C 0.964 178.321 177.300 0.096 0.000 1.150 233 P CA 1.374 64.541 63.100 0.113 0.000 0.832 233 P CB 0.335 32.116 31.700 0.135 0.000 0.787 234 T N 0.958 115.558 114.554 0.077 0.000 2.674 234 T HA -0.148 4.201 4.350 -0.001 0.000 0.265 234 T C 1.852 176.585 174.700 0.055 0.000 1.039 234 T CA 1.279 63.418 62.100 0.064 0.000 1.150 234 T CB -0.971 67.920 68.868 0.038 0.000 0.864 234 T HN 0.021 nan 8.240 nan 0.000 0.427 235 L N 1.436 122.685 121.223 0.043 0.000 2.046 235 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 235 L C 2.580 179.499 176.870 0.082 0.000 1.077 235 L CA 1.922 56.791 54.840 0.048 0.000 0.747 235 L CB -1.011 41.067 42.059 0.032 0.000 0.896 235 L HN 0.227 nan 8.230 nan 0.000 0.432 236 A N -0.252 122.642 122.820 0.123 0.000 1.902 236 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 236 A C 2.273 179.951 177.584 0.157 0.000 1.181 236 A CA 2.116 54.273 52.037 0.200 0.000 0.623 236 A CB -0.893 18.292 19.000 0.308 0.000 0.818 236 A HN 0.522 nan 8.150 nan 0.000 0.443 237 I N -0.276 120.358 120.570 0.106 0.000 2.179 237 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 237 I C 2.991 179.155 176.117 0.078 0.000 1.088 237 I CA 1.084 62.433 61.300 0.081 0.000 1.357 237 I CB -0.350 37.689 38.000 0.066 0.000 1.051 237 I HN 0.368 nan 8.210 nan 0.000 0.409 238 A N 0.908 123.771 122.820 0.071 0.000 1.877 238 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 238 A C 2.291 179.917 177.584 0.070 0.000 1.186 238 A CA 1.484 53.557 52.037 0.060 0.000 0.620 238 A CB -0.926 18.102 19.000 0.047 0.000 0.822 238 A HN 0.385 nan 8.150 nan 0.000 0.443 239 L N -1.213 120.058 121.223 0.079 0.000 2.131 239 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 239 L C 2.793 179.733 176.870 0.116 0.000 1.092 239 L CA 1.613 56.505 54.840 0.086 0.000 0.759 239 L CB -0.412 41.688 42.059 0.068 0.000 0.903 239 L HN 0.475 nan 8.230 nan 0.000 0.435 240 R N -0.360 120.211 120.500 0.119 0.000 2.066 240 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 240 R C 2.248 178.626 176.300 0.130 0.000 1.131 240 R CA 1.854 58.029 56.100 0.125 0.000 0.955 240 R CB -0.226 30.146 30.300 0.119 0.000 0.851 240 R HN 0.200 nan 8.270 nan 0.000 0.432 241 T N 0.797 115.409 114.554 0.097 0.000 2.652 241 T HA -0.223 4.127 4.350 -0.001 0.000 0.267 241 T C 1.568 176.316 174.700 0.080 0.000 1.039 241 T CA 1.826 63.972 62.100 0.078 0.000 1.153 241 T CB -0.259 68.643 68.868 0.058 0.000 0.863 241 T HN 0.461 nan 8.240 nan 0.000 0.428 242 E N 0.015 120.264 120.200 0.082 0.000 2.085 242 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 242 E C 2.179 178.828 176.600 0.083 0.000 0.994 242 E CA 1.064 57.505 56.400 0.068 0.000 0.801 242 E CB -0.163 29.573 29.700 0.060 0.000 0.743 242 E HN 0.579 nan 8.360 nan 0.000 0.453 243 H N 0.814 119.900 119.070 0.027 0.000 2.353 243 H HA -0.023 4.533 4.556 -0.001 0.000 0.300 243 H C 0.764 176.107 175.328 0.025 0.000 1.090 243 H CA 1.106 57.169 56.048 0.025 0.000 1.327 243 H CB 0.187 29.969 29.762 0.033 0.000 1.383 243 H HN 0.040 nan 8.280 nan 0.000 0.508 247 A N 0.000 122.746 122.820 -0.124 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 247 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 247 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486