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 1ka9_1_H DATA FIRST_RESID 3 DATA SEQUENCE MKALLIDYGS GNLRSAAKAL EAAGFSVAVA QDPKAHEEAD LLVLPGQGHF DATA SEQUENCE GQVMRAFQES GFVERVRRHL ERGLPFLGIC VGMQVLYEGS EEAPGVRGLG DATA SEQUENCE LVPGEVRRFR AGRVPQMGWN ALEFGGAFAP LTGRHFYFAN SYYGPLTPYS DATA SEQUENCE LGKGEYEGTP FTALLAKENL LAPQFHPEKS GKAGLAFLAL ARRYF 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.424 176.300 0.207 0.000 1.140 3 M CA 0.000 55.383 55.300 0.138 0.000 0.988 3 M CB 0.000 32.696 32.600 0.160 0.000 1.302 4 K N 2.861 123.354 120.400 0.155 0.000 2.183 4 K HA 0.863 5.183 4.320 0.000 0.000 0.274 4 K C -1.019 175.631 176.600 0.084 0.000 1.009 4 K CA -0.071 56.287 56.287 0.118 0.000 0.888 4 K CB 1.531 34.078 32.500 0.078 0.000 1.078 4 K HN 0.651 nan 8.250 nan 0.000 0.459 5 A N 4.876 127.713 122.820 0.028 0.000 2.355 5 A HA 0.607 4.927 4.320 0.000 0.000 0.317 5 A C -1.508 175.994 177.584 -0.136 0.000 1.094 5 A CA -0.905 51.071 52.037 -0.102 0.000 0.764 5 A CB 0.802 19.655 19.000 -0.246 0.000 1.230 5 A HN 0.780 nan 8.150 nan 0.000 0.448 6 L N 3.162 124.291 121.223 -0.157 0.000 2.298 6 L HA 0.575 4.915 4.340 0.000 0.000 0.284 6 L C -1.377 175.386 176.870 -0.178 0.000 1.013 6 L CA -0.934 53.813 54.840 -0.155 0.000 0.824 6 L CB 1.142 43.160 42.059 -0.070 0.000 1.221 6 L HN 0.741 nan 8.230 nan 0.000 0.418 7 L N 6.262 127.377 121.223 -0.180 0.000 2.281 7 L HA 0.397 4.737 4.340 0.000 0.000 0.285 7 L C -0.215 176.534 176.870 -0.200 0.000 1.074 7 L CA 0.200 54.922 54.840 -0.195 0.000 0.817 7 L CB 0.982 42.940 42.059 -0.169 0.000 1.168 7 L HN 0.477 nan 8.230 nan 0.000 0.434 8 I N 4.923 125.340 120.570 -0.255 0.000 2.363 8 I HA 0.102 4.272 4.170 0.000 0.000 0.292 8 I C -0.050 175.912 176.117 -0.257 0.000 1.075 8 I CA -0.057 61.029 61.300 -0.356 0.000 1.333 8 I CB 0.410 38.136 38.000 -0.457 0.000 1.415 8 I HN 0.549 nan 8.210 nan 0.000 0.502 9 D N 7.156 127.431 120.400 -0.208 0.000 2.313 9 D HA 0.111 4.751 4.640 0.000 0.000 0.239 9 D C -0.093 176.178 176.300 -0.048 0.000 1.142 9 D CA -0.121 53.772 54.000 -0.177 0.000 0.847 9 D CB 0.871 41.622 40.800 -0.081 0.000 1.082 9 D HN 0.506 nan 8.370 nan 0.000 0.480 10 Y N 1.814 122.078 120.300 -0.059 0.000 2.459 10 Y HA 0.456 5.006 4.550 0.000 0.000 0.271 10 Y C 1.052 176.965 175.900 0.021 0.000 1.063 10 Y CA 0.076 58.187 58.100 0.019 0.000 1.216 10 Y CB 0.509 39.003 38.460 0.056 0.000 1.335 10 Y HN 0.373 nan 8.280 nan 0.000 0.550 11 G N 0.227 108.879 108.800 -0.248 0.000 3.942 11 G HA2 0.224 4.185 3.960 0.000 0.000 0.219 11 G HA3 0.224 4.185 3.960 0.000 0.000 0.219 11 G C -0.179 174.591 174.900 -0.216 0.000 0.869 11 G CA 0.099 45.138 45.100 -0.101 0.000 0.851 11 G HN 0.722 nan 8.290 nan 0.000 0.560 12 S N -1.546 113.851 115.700 -0.505 0.000 2.638 12 S HA 0.768 5.238 4.470 0.000 0.000 0.274 12 S C 0.511 174.847 174.600 -0.441 0.000 1.157 12 S CA 0.234 58.224 58.200 -0.350 0.000 0.826 12 S CB 1.746 64.839 63.200 -0.179 0.000 1.139 12 S HN 1.964 nan 8.310 nan 0.000 0.474 13 G N 1.329 109.981 108.800 -0.247 0.000 2.227 13 G HA2 -0.080 3.880 3.960 0.000 0.000 0.168 13 G HA3 -0.080 3.880 3.960 0.000 0.000 0.168 13 G C 0.165 174.971 174.900 -0.156 0.000 1.006 13 G CA 0.416 45.392 45.100 -0.206 0.000 0.684 13 G HN 2.210 nan 8.290 nan 0.000 0.489 14 N N -0.290 118.325 118.700 -0.142 0.000 2.686 14 N HA -0.296 4.444 4.740 0.000 0.000 0.249 14 N C 1.399 176.843 175.510 -0.110 0.000 1.082 14 N CA 1.594 54.573 53.050 -0.119 0.000 0.725 14 N CB -1.967 36.444 38.487 -0.126 0.000 1.009 14 N HN 0.891 nan 8.380 nan 0.000 0.545 15 L N -2.277 118.870 121.223 -0.127 0.000 2.232 15 L HA -0.365 3.975 4.340 0.000 0.000 0.219 15 L C 2.786 179.605 176.870 -0.084 0.000 1.086 15 L CA 2.480 57.250 54.840 -0.116 0.000 0.789 15 L CB -0.631 41.351 42.059 -0.128 0.000 0.890 15 L HN 0.536 nan 8.230 nan 0.000 0.441 16 R N -0.163 120.295 120.500 -0.071 0.000 2.062 16 R HA -0.127 4.214 4.340 0.000 0.000 0.231 16 R C 2.561 178.835 176.300 -0.043 0.000 1.136 16 R CA 1.795 57.864 56.100 -0.051 0.000 0.948 16 R CB -0.098 30.175 30.300 -0.044 0.000 0.845 16 R HN 0.244 nan 8.270 nan 0.000 0.430 17 S N 0.398 116.068 115.700 -0.050 0.000 2.359 17 S HA -0.175 4.296 4.470 0.000 0.000 0.224 17 S C 1.985 176.571 174.600 -0.024 0.000 1.035 17 S CA 1.289 59.465 58.200 -0.039 0.000 1.018 17 S CB -0.314 62.851 63.200 -0.059 0.000 0.876 17 S HN 0.561 nan 8.310 nan 0.000 0.448 18 A N 1.623 124.420 122.820 -0.038 0.000 1.902 18 A HA 0.128 4.448 4.320 0.000 0.000 0.217 18 A C 2.378 179.945 177.584 -0.028 0.000 1.181 18 A CA 1.702 53.723 52.037 -0.027 0.000 0.623 18 A CB -1.154 17.813 19.000 -0.054 0.000 0.818 18 A HN 0.513 nan 8.150 nan 0.000 0.443 19 A N -0.087 122.707 122.820 -0.043 0.000 1.883 19 A HA -0.184 4.136 4.320 0.000 0.000 0.217 19 A C 2.084 179.666 177.584 -0.003 0.000 1.186 19 A CA 1.957 53.972 52.037 -0.038 0.000 0.624 19 A CB -0.375 18.599 19.000 -0.045 0.000 0.822 19 A HN 0.361 nan 8.150 nan 0.000 0.444 20 K N -0.079 120.323 120.400 0.002 0.000 2.097 20 K HA 0.015 4.335 4.320 0.000 0.000 0.205 20 K C 2.231 178.858 176.600 0.046 0.000 1.050 20 K CA 1.310 57.610 56.287 0.021 0.000 0.938 20 K CB -0.986 31.521 32.500 0.012 0.000 0.718 20 K HN 0.457 nan 8.250 nan 0.000 0.442 21 A N 1.464 124.314 122.820 0.050 0.000 1.933 21 A HA -0.114 4.206 4.320 0.000 0.000 0.218 21 A C 2.357 180.015 177.584 0.124 0.000 1.175 21 A CA 1.209 53.298 52.037 0.087 0.000 0.628 21 A CB -0.622 18.435 19.000 0.095 0.000 0.814 21 A HN 0.175 nan 8.150 nan 0.000 0.444 22 L N -0.876 120.408 121.223 0.103 0.000 2.027 22 L HA -0.189 4.152 4.340 0.000 0.000 0.206 22 L C 2.639 179.656 176.870 0.244 0.000 1.074 22 L CA 1.620 56.559 54.840 0.166 0.000 0.745 22 L CB -0.560 41.503 42.059 0.007 0.000 0.898 22 L HN 0.458 nan 8.230 nan 0.000 0.433 23 E N 0.089 120.373 120.200 0.141 0.000 2.077 23 E HA -0.240 4.110 4.350 0.000 0.000 0.193 23 E C 2.283 178.945 176.600 0.103 0.000 0.989 23 E CA 1.171 57.642 56.400 0.119 0.000 0.800 23 E CB -0.195 29.545 29.700 0.067 0.000 0.746 23 E HN 0.501 nan 8.360 nan 0.000 0.452 24 A N 1.352 124.229 122.820 0.094 0.000 1.940 24 A HA -0.111 4.209 4.320 0.000 0.000 0.219 24 A C 2.301 179.934 177.584 0.081 0.000 1.176 24 A CA 1.638 53.721 52.037 0.076 0.000 0.631 24 A CB -0.451 18.593 19.000 0.073 0.000 0.814 24 A HN 0.284 nan 8.150 nan 0.000 0.446 25 A N -2.364 120.535 122.820 0.130 0.000 2.206 25 A HA 0.407 4.727 4.320 0.000 0.000 0.211 25 A C 1.761 179.342 177.584 -0.005 0.000 1.158 25 A CA 1.413 53.518 52.037 0.114 0.000 0.761 25 A CB -0.584 18.559 19.000 0.237 0.000 0.801 25 A HN 1.767 nan 8.150 nan 0.000 0.473 26 G N -2.311 106.485 108.800 -0.007 0.000 2.336 26 G HA2 -0.143 3.817 3.960 0.000 0.000 0.194 26 G HA3 -0.143 3.817 3.960 0.000 0.000 0.194 26 G C 0.033 174.842 174.900 -0.151 0.000 0.999 26 G CA -0.244 44.778 45.100 -0.129 0.000 0.669 26 G HN 0.271 nan 8.290 nan 0.000 0.482 27 F N 2.109 122.078 119.950 0.032 0.000 2.418 27 F HA 0.610 5.137 4.527 0.000 0.000 0.341 27 F C 1.162 176.969 175.800 0.012 0.000 1.120 27 F CA 0.258 58.274 58.000 0.027 0.000 1.232 27 F CB 1.663 40.681 39.000 0.030 0.000 1.175 27 F HN 0.038 nan 8.300 nan 0.000 0.569 28 S N 2.620 118.445 115.700 0.209 0.000 2.430 28 S HA 0.549 5.019 4.470 0.000 0.000 0.289 28 S C -0.687 173.967 174.600 0.090 0.000 1.143 28 S CA -0.661 57.605 58.200 0.110 0.000 1.067 28 S CB 0.034 63.281 63.200 0.078 0.000 0.964 28 S HN 0.382 nan 8.310 nan 0.000 0.485 29 V N 3.841 123.781 119.914 0.045 0.000 2.732 29 V HA 0.922 5.042 4.120 0.000 0.000 0.310 29 V C 0.266 176.312 176.094 -0.080 0.000 1.053 29 V CA -0.634 61.653 62.300 -0.021 0.000 0.957 29 V CB 1.460 33.272 31.823 -0.018 0.000 1.018 29 V HN 1.044 nan 8.190 nan 0.000 0.452 30 A N 3.117 125.842 122.820 -0.159 0.000 2.459 30 A HA 0.812 5.132 4.320 0.000 0.000 0.296 30 A C -1.014 176.438 177.584 -0.220 0.000 1.039 30 A CA -0.429 51.450 52.037 -0.263 0.000 0.698 30 A CB 1.655 20.279 19.000 -0.628 0.000 1.261 30 A HN 0.564 nan 8.150 nan 0.000 0.405 31 V N 0.388 120.221 119.914 -0.135 0.000 3.234 31 V HA 0.953 5.073 4.120 0.000 0.000 0.317 31 V C 0.550 176.640 176.094 -0.007 0.000 1.081 31 V CA 0.366 62.619 62.300 -0.079 0.000 1.037 31 V CB 1.663 33.456 31.823 -0.049 0.000 1.148 31 V HN 2.096 nan 8.190 nan 0.000 0.453 32 A N 1.007 123.856 122.820 0.048 0.000 2.581 32 A HA 0.447 4.767 4.320 0.000 0.000 0.309 32 A C -0.479 177.232 177.584 0.211 0.000 1.022 32 A CA -0.246 51.894 52.037 0.171 0.000 0.833 32 A CB 0.736 19.916 19.000 0.301 0.000 1.208 32 A HN 0.822 nan 8.150 nan 0.000 0.388 33 Q N 0.555 120.496 119.800 0.234 0.000 2.219 33 Q HA 0.277 4.617 4.340 0.000 0.000 0.209 33 Q C -0.167 176.071 176.000 0.398 0.000 0.854 33 Q CA 0.252 56.237 55.803 0.304 0.000 0.960 33 Q CB 0.621 29.463 28.738 0.173 0.000 1.116 33 Q HN 0.622 nan 8.270 nan 0.000 0.500 34 D N 0.993 121.577 120.400 0.306 0.000 2.344 34 D HA 0.248 4.888 4.640 0.000 0.000 0.239 34 D C -2.028 174.167 176.300 -0.176 0.000 1.064 34 D CA -2.469 51.574 54.000 0.072 0.000 0.829 34 D CB 1.845 42.661 40.800 0.028 0.000 1.129 34 D HN -0.272 nan 8.370 nan 0.000 0.506 35 P HA -0.157 nan 4.420 nan 0.000 0.220 35 P C 0.296 177.337 177.300 -0.431 0.000 1.142 35 P CA 1.057 63.477 63.100 -1.133 0.000 0.801 35 P CB 0.259 31.474 31.700 -0.808 0.000 0.764 36 K N -1.823 118.454 120.400 -0.204 0.000 2.506 36 K HA 0.379 4.699 4.320 0.000 0.000 0.204 36 K C -0.061 176.524 176.600 -0.025 0.000 1.045 36 K CA -0.416 55.820 56.287 -0.086 0.000 1.074 36 K CB -0.004 32.446 32.500 -0.082 0.000 0.842 36 K HN -0.105 nan 8.250 nan 0.000 0.514 37 A N 0.897 123.734 122.820 0.028 0.000 2.371 37 A HA 0.317 4.637 4.320 0.000 0.000 0.257 37 A C -0.609 177.047 177.584 0.120 0.000 1.089 37 A CA -0.026 52.033 52.037 0.036 0.000 0.794 37 A CB -0.177 18.928 19.000 0.175 0.000 1.029 37 A HN 0.567 nan 8.150 nan 0.000 0.488 38 H N 0.834 119.934 119.070 0.050 0.000 2.630 38 H HA -0.128 4.428 4.556 0.000 0.000 0.301 38 H C 0.589 175.951 175.328 0.057 0.000 0.887 38 H CA 1.196 57.275 56.048 0.052 0.000 0.977 38 H CB -0.664 29.132 29.762 0.057 0.000 1.596 38 H HN 0.937 nan 8.280 nan 0.000 0.320 39 E N 1.540 121.801 120.200 0.101 0.000 2.230 39 E HA -0.091 4.259 4.350 0.000 0.000 0.192 39 E C 1.596 178.257 176.600 0.102 0.000 0.987 39 E CA 0.480 56.931 56.400 0.085 0.000 0.841 39 E CB 0.202 29.926 29.700 0.041 0.000 0.783 39 E HN 0.380 nan 8.360 nan 0.000 0.481 40 E N 0.798 121.061 120.200 0.105 0.000 2.494 40 E HA 0.101 4.451 4.350 0.000 0.000 0.193 40 E C -0.473 176.195 176.600 0.113 0.000 1.074 40 E CA -0.152 56.307 56.400 0.098 0.000 0.867 40 E CB 0.005 29.755 29.700 0.083 0.000 0.924 40 E HN 0.194 nan 8.360 nan 0.000 0.502 41 A N 0.744 123.642 122.820 0.130 0.000 2.488 41 A HA 0.016 4.337 4.320 0.000 0.000 0.249 41 A C 0.779 178.440 177.584 0.129 0.000 1.083 41 A CA -0.008 52.090 52.037 0.102 0.000 0.768 41 A CB 0.287 19.328 19.000 0.068 0.000 1.017 41 A HN 0.125 nan 8.150 nan 0.000 0.496 42 D N 0.954 121.417 120.400 0.105 0.000 2.110 42 D HA -0.022 4.619 4.640 0.000 0.000 0.202 42 D C 0.334 176.712 176.300 0.130 0.000 0.975 42 D CA 1.173 55.248 54.000 0.126 0.000 0.839 42 D CB 0.042 40.899 40.800 0.094 0.000 0.996 42 D HN 0.440 nan 8.370 nan 0.000 0.464 43 L N 1.639 122.855 121.223 -0.013 0.000 2.287 43 L HA 0.325 4.665 4.340 0.000 0.000 0.287 43 L C -0.868 175.845 176.870 -0.262 0.000 1.022 43 L CA -0.311 54.419 54.840 -0.183 0.000 0.814 43 L CB 1.236 43.111 42.059 -0.307 0.000 1.217 43 L HN -0.155 nan 8.230 nan 0.000 0.420 44 L N 5.750 126.753 121.223 -0.366 0.000 2.312 44 L HA 0.559 4.899 4.340 0.000 0.000 0.281 44 L C -0.794 175.798 176.870 -0.463 0.000 1.070 44 L CA -0.779 53.842 54.840 -0.365 0.000 0.805 44 L CB 1.765 43.623 42.059 -0.335 0.000 1.174 44 L HN 0.368 nan 8.230 nan 0.000 0.434 45 V N 4.857 124.528 119.914 -0.405 0.000 2.407 45 V HA 0.293 4.413 4.120 0.000 0.000 0.291 45 V C -0.404 175.460 176.094 -0.383 0.000 1.018 45 V CA -0.538 61.488 62.300 -0.458 0.000 0.842 45 V CB 1.953 33.569 31.823 -0.346 0.000 0.996 45 V HN 0.403 nan 8.190 nan 0.000 0.426 46 L N 9.883 130.833 121.223 -0.455 0.000 2.264 46 L HA 0.679 5.019 4.340 0.000 0.000 0.287 46 L C -2.197 174.556 176.870 -0.196 0.000 1.039 46 L CA -1.263 53.416 54.840 -0.267 0.000 0.829 46 L CB 1.464 43.403 42.059 -0.199 0.000 1.211 46 L HN 0.436 nan 8.230 nan 0.000 0.427 47 P HA 0.765 nan 4.420 nan 0.000 0.317 47 P C -1.006 176.252 177.300 -0.069 0.000 1.301 47 P CA -0.810 62.215 63.100 -0.124 0.000 0.799 47 P CB 2.215 33.815 31.700 -0.167 0.000 1.344 48 G N -0.830 107.930 108.800 -0.066 0.000 2.351 48 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 48 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 48 G C -2.198 172.713 174.900 0.018 0.000 1.685 48 G CA -0.602 44.487 45.100 -0.018 0.000 0.936 48 G HN 0.520 nan 8.290 nan 0.000 0.714 49 Q N -0.437 119.371 119.800 0.013 0.000 2.377 49 Q HA 0.741 5.081 4.340 0.000 0.000 0.279 49 Q C 0.136 176.165 176.000 0.048 0.000 1.049 49 Q CA -0.235 55.593 55.803 0.042 0.000 0.825 49 Q CB 2.876 31.624 28.738 0.016 0.000 1.401 49 Q HN 2.364 nan 8.270 nan 0.000 0.404 50 G N 0.600 109.441 108.800 0.068 0.000 2.498 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.651 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.651 50 G C -1.242 173.717 174.900 0.098 0.000 1.284 50 G CA -0.911 44.242 45.100 0.089 0.000 0.950 50 G HN 0.769 nan 8.290 nan 0.000 0.511 51 H N -0.565 118.516 119.070 0.018 0.000 3.115 51 H HA 0.249 4.805 4.556 0.000 0.000 0.324 51 H C 1.421 176.767 175.328 0.029 0.000 1.007 51 H CA 1.391 57.443 56.048 0.006 0.000 1.385 51 H CB 0.172 29.942 29.762 0.013 0.000 1.351 51 H HN 0.594 nan 8.280 nan 0.000 0.592 52 F N 3.360 123.014 119.950 -0.494 0.000 2.171 52 F HA -0.074 4.453 4.527 0.000 0.000 0.300 52 F C 2.166 177.853 175.800 -0.188 0.000 1.090 52 F CA 1.752 59.554 58.000 -0.330 0.000 1.293 52 F CB -0.265 38.479 39.000 -0.426 0.000 1.013 52 F HN 0.668 nan 8.300 nan 0.000 0.486 53 G N -0.546 108.277 108.800 0.039 0.000 2.414 53 G HA2 -0.261 3.700 3.960 0.000 0.000 0.215 53 G HA3 -0.261 3.700 3.960 0.000 0.000 0.215 53 G C 1.535 176.571 174.900 0.227 0.000 1.188 53 G CA 0.640 45.906 45.100 0.277 0.000 0.783 53 G HN 0.365 nan 8.290 nan 0.000 0.537 54 Q N 0.438 120.433 119.800 0.325 0.000 2.061 54 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 54 Q C 2.764 178.823 176.000 0.099 0.000 0.984 54 Q CA 1.918 57.823 55.803 0.170 0.000 0.846 54 Q CB -0.411 28.429 28.738 0.171 0.000 0.902 54 Q HN 0.327 nan 8.270 nan 0.000 0.421 55 V N 0.915 120.856 119.914 0.045 0.000 2.295 55 V HA -0.276 3.844 4.120 0.000 0.000 0.246 55 V C 2.512 178.527 176.094 -0.132 0.000 1.049 55 V CA 1.876 64.153 62.300 -0.037 0.000 1.024 55 V CB -0.574 31.169 31.823 -0.134 0.000 0.648 55 V HN 0.328 nan 8.190 nan 0.000 0.447 56 M N 0.389 119.895 119.600 -0.156 0.000 2.159 56 M HA -0.137 4.343 4.480 0.000 0.000 0.263 56 M C 2.307 178.619 176.300 0.019 0.000 1.063 56 M CA 2.490 57.745 55.300 -0.076 0.000 1.110 56 M CB -0.690 31.837 32.600 -0.122 0.000 1.374 56 M HN 0.361 nan 8.290 nan 0.000 0.411 57 R N -0.361 120.155 120.500 0.026 0.000 2.055 57 R HA 0.281 4.621 4.340 0.000 0.000 0.228 57 R C 2.221 178.547 176.300 0.043 0.000 1.143 57 R CA 1.651 57.772 56.100 0.034 0.000 0.945 57 R CB -2.109 28.221 30.300 0.049 0.000 0.841 57 R HN 0.576 nan 8.270 nan 0.000 0.429 58 A N -0.801 122.061 122.820 0.070 0.000 2.259 58 A HA 0.139 4.459 4.320 0.000 0.000 0.212 58 A C 1.752 179.403 177.584 0.111 0.000 1.178 58 A CA 1.154 53.259 52.037 0.114 0.000 0.734 58 A CB -0.571 18.539 19.000 0.184 0.000 0.774 58 A HN 0.673 nan 8.150 nan 0.000 0.481 59 F N -0.877 118.956 119.950 -0.197 0.000 2.717 59 F HA 0.266 4.793 4.527 0.000 0.000 0.297 59 F C 1.520 177.251 175.800 -0.116 0.000 1.113 59 F CA 0.805 58.616 58.000 -0.314 0.000 1.319 59 F CB 0.296 38.992 39.000 -0.505 0.000 1.097 59 F HN 0.313 nan 8.300 nan 0.000 0.595 60 Q N 0.234 119.943 119.800 -0.151 0.000 2.198 60 Q HA 0.153 4.493 4.340 0.000 0.000 0.209 60 Q C 1.120 177.069 176.000 -0.086 0.000 0.848 60 Q CA 0.404 56.088 55.803 -0.198 0.000 0.974 60 Q CB -0.201 28.448 28.738 -0.149 0.000 1.115 60 Q HN 0.309 nan 8.270 nan 0.000 0.494 61 E N -0.778 119.409 120.200 -0.022 0.000 2.201 61 E HA 0.031 4.381 4.350 0.000 0.000 0.193 61 E C 1.143 177.766 176.600 0.038 0.000 0.957 61 E CA 1.034 57.445 56.400 0.018 0.000 0.858 61 E CB 0.422 30.156 29.700 0.057 0.000 0.816 61 E HN 0.412 nan 8.360 nan 0.000 0.475 62 S N -0.338 115.416 115.700 0.091 0.000 2.603 62 S HA 0.142 4.612 4.470 0.000 0.000 0.220 62 S C 1.690 176.321 174.600 0.052 0.000 0.967 62 S CA 0.638 58.940 58.200 0.170 0.000 0.920 62 S CB 0.078 63.538 63.200 0.434 0.000 0.773 62 S HN 0.302 nan 8.310 nan 0.000 0.529 63 G N 0.923 109.692 108.800 -0.052 0.000 2.216 63 G HA2 -0.390 3.570 3.960 0.000 0.000 0.269 63 G HA3 -0.390 3.570 3.960 0.000 0.000 0.269 63 G C 0.471 175.265 174.900 -0.178 0.000 0.981 63 G CA 0.653 45.671 45.100 -0.137 0.000 0.658 63 G HN 0.599 nan 8.290 nan 0.000 0.539 64 F N 0.057 119.894 119.950 -0.188 0.000 2.411 64 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 64 F C 2.661 178.281 175.800 -0.300 0.000 1.077 64 F CA 1.493 59.408 58.000 -0.141 0.000 1.439 64 F CB -0.127 38.921 39.000 0.079 0.000 1.085 64 F HN 0.208 nan 8.300 nan 0.000 0.564 65 V N -0.006 119.643 119.914 -0.441 0.000 2.392 65 V HA -0.318 3.802 4.120 0.000 0.000 0.249 65 V C 2.036 178.038 176.094 -0.153 0.000 1.059 65 V CA 2.301 64.328 62.300 -0.456 0.000 1.051 65 V CB -0.172 31.361 31.823 -0.484 0.000 0.658 65 V HN 0.234 nan 8.190 nan 0.000 0.455 66 E N -0.109 120.017 120.200 -0.123 0.000 2.051 66 E HA -0.160 4.190 4.350 0.000 0.000 0.192 66 E C 2.460 179.053 176.600 -0.011 0.000 0.991 66 E CA 1.167 57.526 56.400 -0.069 0.000 0.799 66 E CB -0.437 29.214 29.700 -0.082 0.000 0.748 66 E HN 0.342 nan 8.360 nan 0.000 0.449 67 R N 0.424 120.933 120.500 0.015 0.000 2.083 67 R HA -0.106 4.235 4.340 0.000 0.000 0.237 67 R C 2.178 178.580 176.300 0.169 0.000 1.137 67 R CA 1.190 57.347 56.100 0.096 0.000 0.951 67 R CB -0.755 29.626 30.300 0.136 0.000 0.851 67 R HN 0.167 nan 8.270 nan 0.000 0.434 68 V N 0.513 120.545 119.914 0.197 0.000 2.307 68 V HA -0.212 3.908 4.120 0.000 0.000 0.245 68 V C 2.557 178.690 176.094 0.065 0.000 1.045 68 V CA 1.897 64.311 62.300 0.188 0.000 1.024 68 V CB -0.508 31.485 31.823 0.283 0.000 0.651 68 V HN 0.223 nan 8.190 nan 0.000 0.449 69 R N 0.174 120.687 120.500 0.021 0.000 2.096 69 R HA -0.174 4.166 4.340 0.000 0.000 0.240 69 R C 2.500 178.797 176.300 -0.005 0.000 1.139 69 R CA 1.916 58.002 56.100 -0.023 0.000 0.952 69 R CB -0.513 29.766 30.300 -0.035 0.000 0.854 69 R HN 0.438 nan 8.270 nan 0.000 0.436 70 R N -1.342 119.173 120.500 0.026 0.000 2.148 70 R HA -0.143 4.197 4.340 0.000 0.000 0.223 70 R C 1.789 178.119 176.300 0.050 0.000 1.088 70 R CA 1.667 57.783 56.100 0.027 0.000 0.985 70 R CB -0.214 30.104 30.300 0.030 0.000 0.880 70 R HN 0.389 nan 8.270 nan 0.000 0.451 71 H N -0.021 119.053 119.070 0.006 0.000 2.395 71 H HA 0.034 4.590 4.556 0.000 0.000 0.299 71 H C 1.856 177.178 175.328 -0.009 0.000 1.070 71 H CA 1.642 57.705 56.048 0.026 0.000 1.356 71 H CB 0.112 29.926 29.762 0.088 0.000 1.401 71 H HN 0.116 nan 8.280 nan 0.000 0.524 72 L N -0.204 121.040 121.223 0.036 0.000 2.044 72 L HA -0.089 4.251 4.340 0.000 0.000 0.205 72 L C 2.485 179.315 176.870 -0.066 0.000 1.075 72 L CA 1.430 56.232 54.840 -0.064 0.000 0.747 72 L CB -0.328 41.621 42.059 -0.183 0.000 0.903 72 L HN 0.272 nan 8.230 nan 0.000 0.435 73 E N 0.776 120.942 120.200 -0.056 0.000 2.118 73 E HA -0.266 4.085 4.350 0.000 0.000 0.195 73 E C 2.136 178.704 176.600 -0.053 0.000 0.992 73 E CA 1.328 57.698 56.400 -0.050 0.000 0.804 73 E CB -0.065 29.612 29.700 -0.038 0.000 0.741 73 E HN 0.145 nan 8.360 nan 0.000 0.458 74 R N -1.260 119.198 120.500 -0.070 0.000 2.313 74 R HA 0.072 4.412 4.340 0.000 0.000 0.199 74 R C 0.862 177.104 176.300 -0.096 0.000 0.958 74 R CA 0.802 56.852 56.100 -0.085 0.000 1.047 74 R CB -0.118 30.118 30.300 -0.106 0.000 0.955 74 R HN 0.304 nan 8.270 nan 0.000 0.481 75 G N 0.528 109.277 108.800 -0.085 0.000 2.153 75 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 75 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 75 G C -0.080 174.778 174.900 -0.069 0.000 0.994 75 G CA 0.295 45.363 45.100 -0.053 0.000 0.698 75 G HN 0.222 nan 8.290 nan 0.000 0.521 76 L N 0.116 121.222 121.223 -0.194 0.000 2.421 76 L HA 0.445 4.785 4.340 0.000 0.000 0.263 76 L C -1.762 175.100 176.870 -0.013 0.000 1.122 76 L CA -2.403 52.287 54.840 -0.251 0.000 0.804 76 L CB 0.707 42.279 42.059 -0.812 0.000 1.150 76 L HN -0.172 nan 8.230 nan 0.000 0.457 77 P HA -0.054 nan 4.420 nan 0.000 0.260 77 P C -1.223 176.048 177.300 -0.048 0.000 1.185 77 P CA 0.632 63.606 63.100 -0.211 0.000 0.763 77 P CB 0.037 31.413 31.700 -0.540 0.000 0.776 78 F N 5.471 125.322 119.950 -0.165 0.000 2.556 78 F HA 0.621 5.148 4.527 0.000 0.000 0.314 78 F C -1.643 174.191 175.800 0.056 0.000 1.106 78 F CA -1.176 56.797 58.000 -0.044 0.000 0.911 78 F CB 1.399 40.452 39.000 0.089 0.000 1.190 78 F HN 0.050 nan 8.300 nan 0.000 0.448 79 L N 5.468 126.265 121.223 -0.712 0.000 2.404 79 L HA 0.819 5.159 4.340 0.000 0.000 0.272 79 L C -0.832 175.629 176.870 -0.681 0.000 0.980 79 L CA -0.193 54.426 54.840 -0.368 0.000 0.836 79 L CB 1.734 43.708 42.059 -0.142 0.000 1.238 79 L HN 0.712 nan 8.230 nan 0.000 0.408 80 G N 6.148 114.735 108.800 -0.354 0.000 2.422 80 G HA2 0.623 4.584 3.960 0.000 0.000 0.317 80 G HA3 0.623 4.584 3.960 0.000 0.000 0.317 80 G C -0.935 173.872 174.900 -0.155 0.000 1.210 80 G CA -0.409 44.551 45.100 -0.233 0.000 0.930 80 G HN 0.564 nan 8.290 nan 0.000 0.468 81 I N 2.136 122.606 120.570 -0.166 0.000 2.377 81 I HA 0.259 4.429 4.170 0.000 0.000 0.293 81 I C 1.223 177.255 176.117 -0.141 0.000 0.987 81 I CA -0.515 60.684 61.300 -0.169 0.000 1.185 81 I CB 1.389 39.315 38.000 -0.122 0.000 1.341 81 I HN 0.774 nan 8.210 nan 0.000 0.455 82 C N 4.125 123.292 119.300 -0.223 0.000 5.867 82 C HA -0.310 4.150 4.460 0.000 0.000 0.327 82 C C 2.321 177.273 174.990 -0.063 0.000 2.426 82 C CA 1.581 60.486 59.018 -0.189 0.000 2.191 82 C CB -1.480 26.175 27.740 -0.141 0.000 3.236 82 C HN 0.683 nan 8.230 nan 0.000 0.273 83 V N 1.907 121.807 119.914 -0.023 0.000 2.667 83 V HA 0.068 4.188 4.120 0.000 0.000 0.252 83 V C 2.570 178.625 176.094 -0.065 0.000 1.065 83 V CA 2.661 64.949 62.300 -0.021 0.000 1.083 83 V CB -1.147 30.661 31.823 -0.024 0.000 0.692 83 V HN 1.032 nan 8.190 nan 0.000 0.468 84 G N -0.644 108.112 108.800 -0.073 0.000 2.498 84 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 84 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 84 G C 1.507 176.405 174.900 -0.003 0.000 1.119 84 G CA 0.935 45.981 45.100 -0.091 0.000 0.766 84 G HN 0.420 nan 8.290 nan 0.000 0.552 85 M N -0.135 119.471 119.600 0.009 0.000 2.325 85 M HA 0.079 4.559 4.480 0.000 0.000 0.265 85 M C 2.390 178.809 176.300 0.198 0.000 1.094 85 M CA 0.934 56.281 55.300 0.079 0.000 1.161 85 M CB -0.324 32.284 32.600 0.013 0.000 1.358 85 M HN 0.258 nan 8.290 nan 0.000 0.446 86 Q N -0.186 119.726 119.800 0.186 0.000 2.170 86 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 86 Q C 1.975 178.256 176.000 0.468 0.000 0.976 86 Q CA 1.384 57.375 55.803 0.314 0.000 0.858 86 Q CB -0.292 28.581 28.738 0.225 0.000 0.907 86 Q HN 0.374 nan 8.270 nan 0.000 0.433 87 V N 1.283 121.304 119.914 0.178 0.000 2.828 87 V HA -0.198 3.922 4.120 0.000 0.000 0.260 87 V C 1.788 177.963 176.094 0.135 0.000 1.101 87 V CA 1.308 63.594 62.300 -0.023 0.000 1.123 87 V CB -0.289 31.370 31.823 -0.273 0.000 0.704 87 V HN 0.364 nan 8.190 nan 0.000 0.493 88 L N -2.041 119.292 121.223 0.183 0.000 2.554 88 L HA 0.077 4.417 4.340 0.000 0.000 0.226 88 L C 0.976 177.891 176.870 0.075 0.000 1.137 88 L CA 0.139 55.032 54.840 0.088 0.000 0.863 88 L CB -0.337 41.740 42.059 0.031 0.000 0.985 88 L HN 0.284 nan 8.230 nan 0.000 0.451 89 Y N 0.228 120.602 120.300 0.123 0.000 2.286 89 Y HA 0.017 4.567 4.550 0.000 0.000 0.347 89 Y C 1.769 177.730 175.900 0.102 0.000 1.351 89 Y CA -0.140 58.017 58.100 0.096 0.000 1.640 89 Y CB 0.497 38.994 38.460 0.061 0.000 1.560 89 Y HN -0.122 nan 8.280 nan 0.000 0.574 90 E N -0.134 120.218 120.200 0.252 0.000 2.122 90 E HA 0.170 4.520 4.350 0.000 0.000 0.190 90 E C 0.429 177.097 176.600 0.112 0.000 0.977 90 E CA 0.708 57.194 56.400 0.143 0.000 0.820 90 E CB 0.229 29.983 29.700 0.092 0.000 0.770 90 E HN 0.738 nan 8.360 nan 0.000 0.462 91 G N -0.235 108.575 108.800 0.017 0.000 2.619 91 G HA2 0.438 4.398 3.960 0.000 0.000 0.305 91 G HA3 0.438 4.398 3.960 0.000 0.000 0.305 91 G C -1.547 173.018 174.900 -0.558 0.000 1.330 91 G CA -0.287 44.698 45.100 -0.192 0.000 0.789 91 G HN -0.018 nan 8.290 nan 0.000 0.487 92 S N -1.581 113.662 115.700 -0.762 0.000 2.543 92 S HA 0.353 4.823 4.470 0.000 0.000 0.273 92 S C 0.372 174.665 174.600 -0.512 0.000 1.152 92 S CA -0.248 57.453 58.200 -0.832 0.000 0.910 92 S CB 1.814 64.071 63.200 -1.573 0.000 1.105 92 S HN 0.606 nan 8.310 nan 0.000 0.465 93 E N 1.953 121.966 120.200 -0.312 0.000 2.331 93 E HA -0.173 4.177 4.350 0.000 0.000 0.199 93 E C 1.353 177.878 176.600 -0.125 0.000 1.008 93 E CA 0.849 57.166 56.400 -0.138 0.000 0.843 93 E CB 0.105 29.796 29.700 -0.015 0.000 0.761 93 E HN 0.774 nan 8.360 nan 0.000 0.507 94 E N 0.329 120.297 120.200 -0.386 0.000 2.208 94 E HA -0.064 4.286 4.350 0.000 0.000 0.193 94 E C 0.114 176.503 176.600 -0.351 0.000 0.988 94 E CA 0.610 56.678 56.400 -0.553 0.000 0.828 94 E CB 0.250 29.169 29.700 -1.301 0.000 0.763 94 E HN 0.106 nan 8.360 nan 0.000 0.478 95 A N 0.779 123.400 122.820 -0.333 0.000 3.082 95 A HA 0.330 4.650 4.320 0.000 0.000 0.328 95 A C -2.173 175.352 177.584 -0.097 0.000 1.089 95 A CA -1.137 50.834 52.037 -0.110 0.000 0.802 95 A CB 0.640 19.617 19.000 -0.038 0.000 1.138 95 A HN -0.008 nan 8.150 nan 0.000 0.474 96 P HA -0.270 nan 4.420 nan 0.000 0.225 96 P C 1.521 178.797 177.300 -0.040 0.000 1.154 96 P CA 2.745 65.812 63.100 -0.056 0.000 0.933 96 P CB 0.347 32.036 31.700 -0.019 0.000 0.790 97 G N -2.535 106.262 108.800 -0.005 0.000 3.126 97 G HA2 0.146 4.106 3.960 0.000 0.000 0.224 97 G HA3 0.146 4.106 3.960 0.000 0.000 0.224 97 G C 0.056 174.974 174.900 0.029 0.000 1.142 97 G CA -0.063 45.041 45.100 0.007 0.000 0.759 97 G HN 0.150 nan 8.290 nan 0.000 0.550 98 V N 1.404 121.349 119.914 0.051 0.000 2.521 98 V HA 0.198 4.318 4.120 0.000 0.000 0.286 98 V C 0.763 176.948 176.094 0.151 0.000 1.034 98 V CA -0.529 61.840 62.300 0.115 0.000 1.045 98 V CB 0.910 32.851 31.823 0.197 0.000 0.974 98 V HN 0.343 nan 8.190 nan 0.000 0.480 99 R N 3.623 124.201 120.500 0.130 0.000 2.340 99 R HA 0.473 4.813 4.340 0.000 0.000 0.300 99 R C 0.518 176.940 176.300 0.202 0.000 1.069 99 R CA 0.051 56.231 56.100 0.132 0.000 0.984 99 R CB 0.746 31.091 30.300 0.074 0.000 1.003 99 R HN 0.888 nan 8.270 nan 0.000 0.459 100 G N 2.311 111.265 108.800 0.257 0.000 2.537 100 G HA2 0.164 4.124 3.960 0.000 0.000 0.297 100 G HA3 0.164 4.124 3.960 0.000 0.000 0.297 100 G C 0.473 175.460 174.900 0.145 0.000 1.310 100 G CA -0.769 44.503 45.100 0.287 0.000 1.027 100 G HN 0.488 nan 8.290 nan 0.000 0.505 101 L N 0.676 121.965 121.223 0.110 0.000 2.191 101 L HA 0.129 4.469 4.340 0.000 0.000 0.212 101 L C 2.468 179.358 176.870 0.033 0.000 1.103 101 L CA 1.578 56.449 54.840 0.052 0.000 0.769 101 L CB -1.175 40.897 42.059 0.022 0.000 0.908 101 L HN 1.092 nan 8.230 nan 0.000 0.438 102 G N -1.038 107.797 108.800 0.058 0.000 2.246 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 102 G C 0.977 175.868 174.900 -0.015 0.000 1.055 102 G CA 0.426 45.546 45.100 0.034 0.000 0.851 102 G HN 0.273 nan 8.290 nan 0.000 0.500 103 L N -1.280 119.911 121.223 -0.053 0.000 2.341 103 L HA 0.182 4.522 4.340 0.000 0.000 0.214 103 L C 1.078 177.877 176.870 -0.118 0.000 1.115 103 L CA 1.248 56.028 54.840 -0.099 0.000 0.820 103 L CB -0.082 41.896 42.059 -0.136 0.000 0.944 103 L HN 0.244 nan 8.230 nan 0.000 0.452 104 V N 0.530 120.362 119.914 -0.136 0.000 2.735 104 V HA 0.388 4.508 4.120 0.000 0.000 0.310 104 V C -2.327 173.716 176.094 -0.085 0.000 1.061 104 V CA -1.598 60.615 62.300 -0.146 0.000 0.913 104 V CB 1.986 33.542 31.823 -0.445 0.000 1.005 104 V HN 0.002 nan 8.190 nan 0.000 0.428 105 P HA 0.487 nan 4.420 nan 0.000 0.276 105 P C 0.116 177.503 177.300 0.145 0.000 1.230 105 P CA 0.761 63.904 63.100 0.072 0.000 0.776 105 P CB 1.366 33.110 31.700 0.073 0.000 0.888 106 G N 1.342 110.245 108.800 0.171 0.000 2.423 106 G HA2 0.001 3.961 3.960 0.000 0.000 0.684 106 G HA3 0.001 3.961 3.960 0.000 0.000 0.684 106 G C -1.851 173.170 174.900 0.203 0.000 1.309 106 G CA -0.748 44.481 45.100 0.214 0.000 0.950 106 G HN 0.693 nan 8.290 nan 0.000 0.587 107 E N -0.879 119.327 120.200 0.010 0.000 2.234 107 E HA 0.564 4.914 4.350 0.000 0.000 0.266 107 E C -0.050 176.319 176.600 -0.385 0.000 0.877 107 E CA -0.862 55.444 56.400 -0.158 0.000 0.758 107 E CB 2.153 31.766 29.700 -0.145 0.000 1.170 107 E HN 0.554 nan 8.360 nan 0.000 0.415 108 V N 5.114 124.704 119.914 -0.541 0.000 2.585 108 V HA 0.121 4.241 4.120 0.000 0.000 0.296 108 V C 0.426 176.203 176.094 -0.529 0.000 1.035 108 V CA 0.367 62.276 62.300 -0.651 0.000 1.084 108 V CB 0.332 31.811 31.823 -0.573 0.000 0.953 108 V HN 0.600 nan 8.190 nan 0.000 0.483 109 R N 4.328 124.366 120.500 -0.769 0.000 2.828 109 R HA 0.600 4.940 4.340 0.000 0.000 0.264 109 R C -0.286 175.602 176.300 -0.687 0.000 1.022 109 R CA -1.031 54.679 56.100 -0.649 0.000 1.021 109 R CB 1.877 31.773 30.300 -0.672 0.000 1.163 109 R HN 0.605 nan 8.270 nan 0.000 0.494 110 R N 1.138 121.357 120.500 -0.468 0.000 2.457 110 R HA 0.248 4.588 4.340 0.000 0.000 0.284 110 R C -0.667 175.495 176.300 -0.231 0.000 1.024 110 R CA -0.379 55.315 56.100 -0.676 0.000 1.025 110 R CB 0.608 30.520 30.300 -0.646 0.000 1.063 110 R HN 0.429 nan 8.270 nan 0.000 0.493 111 F N 2.736 122.637 119.950 -0.082 0.000 2.484 111 F HA 0.184 4.711 4.527 0.000 0.000 0.360 111 F C 1.173 176.969 175.800 -0.006 0.000 1.101 111 F CA 0.199 58.232 58.000 0.055 0.000 1.251 111 F CB 0.847 39.876 39.000 0.048 0.000 1.132 111 F HN 0.380 nan 8.300 nan 0.000 0.570 112 R N 2.889 123.529 120.500 0.232 0.000 2.881 112 R HA 0.626 4.966 4.340 0.000 0.000 0.331 112 R C -1.166 175.174 176.300 0.067 0.000 1.207 112 R CA -0.407 55.756 56.100 0.106 0.000 1.265 112 R CB 0.878 31.219 30.300 0.068 0.000 1.351 112 R HN 0.617 nan 8.270 nan 0.000 0.613 113 A N -0.230 122.622 122.820 0.053 0.000 2.583 113 A HA 0.632 4.952 4.320 0.000 0.000 0.298 113 A C 0.028 177.544 177.584 -0.113 0.000 1.055 113 A CA -0.188 51.823 52.037 -0.043 0.000 0.714 113 A CB 0.880 19.831 19.000 -0.082 0.000 1.277 113 A HN 0.477 nan 8.150 nan 0.000 0.406 114 G N 0.872 109.595 108.800 -0.129 0.000 2.740 114 G HA2 -0.015 3.945 3.960 0.000 0.000 0.250 114 G HA3 -0.015 3.945 3.960 0.000 0.000 0.250 114 G C -0.015 174.864 174.900 -0.034 0.000 1.358 114 G CA 0.330 45.343 45.100 -0.145 0.000 0.897 114 G HN 1.272 nan 8.290 nan 0.000 0.567 115 R N -1.502 119.006 120.500 0.013 0.000 2.698 115 R HA 0.414 4.754 4.340 0.000 0.000 0.266 115 R C 0.200 176.554 176.300 0.090 0.000 1.026 115 R CA 0.432 56.567 56.100 0.059 0.000 1.102 115 R CB 0.506 30.843 30.300 0.062 0.000 0.978 115 R HN 0.573 nan 8.270 nan 0.000 0.436 116 V N 4.295 124.235 119.914 0.042 0.000 2.808 116 V HA 0.358 4.478 4.120 0.000 0.000 0.308 116 V C -1.721 174.382 176.094 0.015 0.000 1.099 116 V CA -1.490 60.825 62.300 0.025 0.000 0.920 116 V CB 1.878 33.734 31.823 0.056 0.000 1.014 116 V HN 0.864 nan 8.190 nan 0.000 0.425 117 P HA 0.184 nan 4.420 nan 0.000 0.277 117 P C -0.804 176.375 177.300 -0.203 0.000 1.276 117 P CA -0.553 62.526 63.100 -0.035 0.000 0.788 117 P CB 0.829 32.536 31.700 0.012 0.000 1.114 118 Q N 0.568 120.100 119.800 -0.446 0.000 2.293 118 Q HA 0.272 4.612 4.340 0.000 0.000 0.263 118 Q C -0.887 174.841 176.000 -0.453 0.000 1.002 118 Q CA 0.179 55.434 55.803 -0.913 0.000 0.910 118 Q CB 0.170 28.011 28.738 -1.494 0.000 1.185 118 Q HN 0.328 nan 8.270 nan 0.000 0.401 119 M N 3.876 123.270 119.600 -0.343 0.000 2.151 119 M HA 0.526 5.006 4.480 0.000 0.000 0.290 119 M C -0.329 175.797 176.300 -0.291 0.000 0.965 119 M CA -0.154 54.981 55.300 -0.276 0.000 0.930 119 M CB 1.435 33.965 32.600 -0.118 0.000 1.560 119 M HN 0.956 nan 8.290 nan 0.000 0.438 120 G N 3.269 111.705 108.800 -0.608 0.000 2.325 120 G HA2 0.016 3.976 3.960 0.000 0.000 0.285 120 G HA3 0.016 3.976 3.960 0.000 0.000 0.285 120 G C -2.449 172.265 174.900 -0.310 0.000 1.303 120 G CA -1.079 43.779 45.100 -0.404 0.000 0.970 120 G HN 0.620 nan 8.290 nan 0.000 0.490 121 W N 1.368 122.723 121.300 0.092 0.000 2.331 121 W HA 0.685 5.345 4.660 -0.000 0.000 0.306 121 W C 0.285 177.007 176.519 0.338 0.000 1.162 121 W CA -0.427 57.061 57.345 0.238 0.000 1.232 121 W CB 1.363 30.922 29.460 0.165 0.000 1.235 121 W HN 0.506 nan 8.180 nan 0.000 0.479 122 N N 1.702 120.807 118.700 0.676 0.000 2.284 122 N HA 0.635 5.375 4.740 0.000 0.000 0.300 122 N C -1.196 174.585 175.510 0.450 0.000 1.047 122 N CA -0.569 52.787 53.050 0.511 0.000 0.821 122 N CB 1.896 40.582 38.487 0.332 0.000 1.337 122 N HN 0.435 nan 8.380 nan 0.000 0.482 123 A N 3.145 126.047 122.820 0.138 0.000 2.309 123 A HA 0.694 5.014 4.320 0.000 0.000 0.298 123 A C -0.260 177.352 177.584 0.046 0.000 1.165 123 A CA -0.328 51.668 52.037 -0.067 0.000 0.821 123 A CB 0.210 18.968 19.000 -0.404 0.000 1.102 123 A HN 0.632 nan 8.150 nan 0.000 0.500 124 L N 0.579 121.858 121.223 0.093 0.000 2.256 124 L HA 0.680 5.020 4.340 0.000 0.000 0.261 124 L C 0.189 176.975 176.870 -0.140 0.000 1.022 124 L CA -0.872 53.903 54.840 -0.109 0.000 0.828 124 L CB 1.263 43.131 42.059 -0.318 0.000 1.374 124 L HN 0.656 nan 8.230 nan 0.000 0.436 125 E N 0.747 120.757 120.200 -0.316 0.000 2.210 125 E HA 0.510 4.860 4.350 0.000 0.000 0.266 125 E C -1.961 174.469 176.600 -0.283 0.000 0.883 125 E CA -0.410 55.900 56.400 -0.150 0.000 0.761 125 E CB 1.784 31.424 29.700 -0.100 0.000 1.156 125 E HN 0.319 nan 8.360 nan 0.000 0.412 126 F N 0.724 120.719 119.950 0.076 0.000 2.577 126 F HA 0.659 5.186 4.527 0.000 0.000 0.318 126 F C 0.876 176.749 175.800 0.122 0.000 1.065 126 F CA -0.574 57.492 58.000 0.109 0.000 0.929 126 F CB 2.236 41.346 39.000 0.182 0.000 1.237 126 F HN 0.466 nan 8.300 nan 0.000 0.468 127 G N -0.393 108.610 108.800 0.338 0.000 2.932 127 G HA2 0.602 4.562 3.960 0.000 0.000 0.283 127 G HA3 0.602 4.562 3.960 0.000 0.000 0.283 127 G C 0.101 175.170 174.900 0.281 0.000 1.336 127 G CA -0.400 44.844 45.100 0.240 0.000 1.056 127 G HN 1.182 nan 8.290 nan 0.000 0.522 128 G N -0.600 108.325 108.800 0.209 0.000 2.566 128 G HA2 0.158 4.118 3.960 0.000 0.000 0.280 128 G HA3 0.158 4.118 3.960 0.000 0.000 0.280 128 G C 1.425 176.416 174.900 0.152 0.000 1.225 128 G CA 1.296 46.520 45.100 0.206 0.000 0.966 128 G HN 1.897 nan 8.290 nan 0.000 0.560 129 A N -1.125 121.755 122.820 0.100 0.000 2.209 129 A HA 0.482 4.802 4.320 0.000 0.000 0.212 129 A C 1.750 179.117 177.584 -0.360 0.000 1.158 129 A CA 1.960 53.909 52.037 -0.147 0.000 0.742 129 A CB -0.344 18.516 19.000 -0.233 0.000 0.790 129 A HN 0.791 nan 8.150 nan 0.000 0.472 130 F N -1.187 118.781 119.950 0.029 0.000 2.695 130 F HA 0.328 4.855 4.527 0.000 0.000 0.303 130 F C 2.204 177.979 175.800 -0.041 0.000 1.091 130 F CA 0.128 58.080 58.000 -0.079 0.000 1.300 130 F CB -0.065 38.838 39.000 -0.161 0.000 1.071 130 F HN 0.211 nan 8.300 nan 0.000 0.578 131 A N 1.088 124.024 122.820 0.193 0.000 1.997 131 A HA -0.165 4.155 4.320 0.000 0.000 0.221 131 A C -0.303 177.368 177.584 0.146 0.000 1.172 131 A CA 1.648 53.805 52.037 0.199 0.000 0.645 131 A CB -1.735 17.350 19.000 0.143 0.000 0.813 131 A HN 0.212 nan 8.150 nan 0.000 0.454 132 P HA -0.063 nan 4.420 nan 0.000 0.222 132 P C 0.951 178.306 177.300 0.093 0.000 1.147 132 P CA 0.681 63.819 63.100 0.064 0.000 0.790 132 P CB -0.069 31.643 31.700 0.020 0.000 0.780 133 L N -2.299 118.973 121.223 0.082 0.000 2.599 133 L HA 0.055 4.396 4.340 0.000 0.000 0.230 133 L C 0.672 177.766 176.870 0.374 0.000 1.141 133 L CA 0.191 55.114 54.840 0.137 0.000 0.877 133 L CB -1.047 40.934 42.059 -0.129 0.000 1.009 133 L HN -0.137 nan 8.230 nan 0.000 0.447 134 T N 0.669 115.456 114.554 0.390 0.000 2.908 134 T HA 0.253 4.603 4.350 0.000 0.000 0.301 134 T C 1.200 176.037 174.700 0.228 0.000 1.019 134 T CA 1.191 63.522 62.100 0.384 0.000 1.152 134 T CB 0.925 69.945 68.868 0.254 0.000 0.966 134 T HN 0.617 nan 8.240 nan 0.000 0.540 135 G N 3.470 112.377 108.800 0.179 0.000 2.241 135 G HA2 -0.210 3.751 3.960 0.000 0.000 0.244 135 G HA3 -0.210 3.751 3.960 0.000 0.000 0.244 135 G C 0.319 175.229 174.900 0.017 0.000 0.998 135 G CA -0.453 44.686 45.100 0.064 0.000 0.621 135 G HN 0.648 nan 8.290 nan 0.000 0.519 136 R N 0.774 121.355 120.500 0.135 0.000 2.441 136 R HA 0.456 4.796 4.340 0.000 0.000 0.284 136 R C -0.166 176.149 176.300 0.025 0.000 1.070 136 R CA -0.427 55.706 56.100 0.055 0.000 1.047 136 R CB 0.347 30.674 30.300 0.045 0.000 1.016 136 R HN 0.514 nan 8.270 nan 0.000 0.477 137 H N 1.157 120.218 119.070 -0.014 0.000 2.582 137 H HA 0.281 4.837 4.556 0.000 0.000 0.345 137 H C -0.555 174.794 175.328 0.035 0.000 1.104 137 H CA 0.509 56.657 56.048 0.167 0.000 1.390 137 H CB 0.499 30.380 29.762 0.199 0.000 1.461 137 H HN 0.314 nan 8.280 nan 0.000 0.551 138 F N 0.504 120.754 119.950 0.499 0.000 2.588 138 F HA 0.226 4.753 4.527 -0.000 0.000 0.314 138 F C -0.664 175.149 175.800 0.021 0.000 1.069 138 F CA -1.001 57.080 58.000 0.135 0.000 0.931 138 F CB 1.194 39.867 39.000 -0.545 0.000 1.260 138 F HN 0.441 nan 8.300 nan 0.000 0.465 139 Y N 2.178 122.240 120.300 -0.397 0.000 2.327 139 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 139 Y C -1.323 174.361 175.900 -0.358 0.000 1.035 139 Y CA -0.652 57.077 58.100 -0.620 0.000 1.165 139 Y CB 0.454 38.314 38.460 -1.000 0.000 1.181 139 Y HN 0.384 nan 8.280 nan 0.000 0.494 140 F N 3.332 122.941 119.950 -0.569 0.000 2.561 140 F HA 0.723 5.250 4.527 0.000 0.000 0.321 140 F C -0.143 175.367 175.800 -0.483 0.000 1.065 140 F CA -0.870 56.923 58.000 -0.344 0.000 0.934 140 F CB 2.311 41.130 39.000 -0.302 0.000 1.215 140 F HN 0.511 nan 8.300 nan 0.000 0.471 141 A N 3.003 125.849 122.820 0.044 0.000 3.422 141 A HA 0.388 4.708 4.320 0.000 0.000 0.271 141 A C -1.433 176.217 177.584 0.110 0.000 1.104 141 A CA -0.626 51.442 52.037 0.052 0.000 0.899 141 A CB -0.228 18.890 19.000 0.196 0.000 1.309 141 A HN 0.650 nan 8.150 nan 0.000 0.580 142 N N -1.147 117.588 118.700 0.057 0.000 2.242 142 N HA 0.434 5.174 4.740 0.000 0.000 0.292 142 N C -0.082 175.507 175.510 0.131 0.000 1.125 142 N CA -0.418 52.696 53.050 0.107 0.000 0.783 142 N CB 1.764 40.316 38.487 0.108 0.000 1.558 142 N HN -0.117 nan 8.380 nan 0.000 0.472 143 S N -0.115 115.691 115.700 0.178 0.000 2.497 143 S HA 0.207 4.677 4.470 0.000 0.000 0.221 143 S C -0.510 173.988 174.600 -0.170 0.000 1.037 143 S CA 0.231 58.496 58.200 0.109 0.000 0.920 143 S CB -0.165 63.097 63.200 0.103 0.000 0.800 143 S HN 0.566 nan 8.310 nan 0.000 0.505 144 Y N 0.975 121.229 120.300 -0.076 0.000 2.487 144 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 144 Y C -0.356 175.324 175.900 -0.366 0.000 1.076 144 Y CA -1.713 56.214 58.100 -0.288 0.000 1.115 144 Y CB 0.874 39.178 38.460 -0.260 0.000 1.235 144 Y HN 0.211 nan 8.280 nan 0.000 0.468 145 Y N -1.414 118.576 120.300 -0.518 0.000 2.588 145 Y HA 0.879 5.429 4.550 0.000 0.000 0.343 145 Y C -0.379 175.297 175.900 -0.373 0.000 1.065 145 Y CA -2.099 55.709 58.100 -0.486 0.000 1.038 145 Y CB 1.116 39.098 38.460 -0.797 0.000 1.297 145 Y HN 0.735 nan 8.280 nan 0.000 0.467 146 G N 2.960 111.656 108.800 -0.174 0.000 2.356 146 G HA2 0.566 4.526 3.960 0.000 0.000 0.298 146 G HA3 0.566 4.526 3.960 0.000 0.000 0.298 146 G C -2.876 172.060 174.900 0.060 0.000 1.145 146 G CA -1.886 42.968 45.100 -0.410 0.000 0.850 146 G HN 0.586 nan 8.290 nan 0.000 0.487 147 P HA 0.183 nan 4.420 nan 0.000 0.274 147 P C 0.305 177.761 177.300 0.260 0.000 1.246 147 P CA -0.466 62.759 63.100 0.209 0.000 0.795 147 P CB 1.380 33.139 31.700 0.100 0.000 1.006 148 L N 0.829 122.168 121.223 0.193 0.000 2.483 148 L HA 0.202 4.542 4.340 0.000 0.000 0.276 148 L C 1.406 178.345 176.870 0.115 0.000 1.213 148 L CA 0.746 55.667 54.840 0.136 0.000 0.843 148 L CB -0.234 41.865 42.059 0.067 0.000 1.107 148 L HN 0.603 nan 8.230 nan 0.000 0.487 149 T N -1.610 112.987 114.554 0.072 0.000 2.778 149 T HA 0.436 4.786 4.350 0.000 0.000 0.293 149 T C -2.348 172.276 174.700 -0.127 0.000 1.144 149 T CA -1.200 60.896 62.100 -0.008 0.000 1.010 149 T CB 1.919 70.806 68.868 0.031 0.000 1.325 149 T HN 0.429 nan 8.240 nan 0.000 0.515 150 P HA 0.162 nan 4.420 nan 0.000 0.245 150 P C -0.026 176.946 177.300 -0.547 0.000 1.212 150 P CA 0.395 63.218 63.100 -0.462 0.000 0.774 150 P CB -0.322 31.028 31.700 -0.584 0.000 0.999 151 Y N -1.089 119.229 120.300 0.030 0.000 2.612 151 Y HA 0.240 4.790 4.550 0.000 0.000 0.250 151 Y C 1.003 176.928 175.900 0.042 0.000 1.175 151 Y CA -0.412 57.710 58.100 0.038 0.000 1.205 151 Y CB 0.364 38.833 38.460 0.015 0.000 1.201 151 Y HN -0.189 nan 8.280 nan 0.000 0.532 152 S N 1.871 117.632 115.700 0.102 0.000 4.139 152 S HA 0.023 4.493 4.470 0.000 0.000 0.215 152 S C 1.287 175.929 174.600 0.069 0.000 1.390 152 S CA -0.166 58.088 58.200 0.091 0.000 0.885 152 S CB -0.133 63.109 63.200 0.071 0.000 1.560 152 S HN 0.377 nan 8.310 nan 0.000 0.449 153 L N 2.703 123.988 121.223 0.104 0.000 2.131 153 L HA 0.109 4.449 4.340 0.000 0.000 0.210 153 L C 1.201 178.129 176.870 0.097 0.000 1.092 153 L CA 1.176 56.094 54.840 0.130 0.000 0.759 153 L CB -0.510 41.656 42.059 0.178 0.000 0.903 153 L HN 0.551 nan 8.230 nan 0.000 0.435 154 G N -0.266 108.544 108.800 0.017 0.000 2.416 154 G HA2 0.549 4.509 3.960 0.000 0.000 0.324 154 G HA3 0.549 4.509 3.960 0.000 0.000 0.324 154 G C -1.008 173.757 174.900 -0.225 0.000 1.194 154 G CA -0.539 44.426 45.100 -0.225 0.000 0.922 154 G HN 0.107 nan 8.290 nan 0.000 0.467 155 K N 0.672 120.865 120.400 -0.345 0.000 2.482 155 K HA 0.830 5.150 4.320 0.000 0.000 0.257 155 K C -0.220 176.095 176.600 -0.475 0.000 0.969 155 K CA -0.875 55.216 56.287 -0.327 0.000 0.842 155 K CB 2.917 35.278 32.500 -0.232 0.000 1.359 155 K HN 0.746 nan 8.250 nan 0.000 0.441 156 G N 0.599 108.925 108.800 -0.790 0.000 2.619 156 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 156 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 156 G C -1.870 172.327 174.900 -1.172 0.000 1.330 156 G CA -0.647 43.896 45.100 -0.927 0.000 0.789 156 G HN 0.593 nan 8.290 nan 0.000 0.487 157 E N -1.784 117.998 120.200 -0.697 0.000 2.366 157 E HA 0.622 4.972 4.350 0.000 0.000 0.278 157 E C -2.161 174.545 176.600 0.177 0.000 0.923 157 E CA -1.063 55.189 56.400 -0.247 0.000 0.761 157 E CB 2.207 31.804 29.700 -0.172 0.000 1.231 157 E HN 0.708 nan 8.360 nan 0.000 0.443 158 Y N 2.111 122.476 120.300 0.108 0.000 2.322 158 Y HA 0.381 4.931 4.550 0.000 0.000 0.324 158 Y C -0.532 175.252 175.900 -0.193 0.000 1.027 158 Y CA -0.916 57.116 58.100 -0.113 0.000 1.179 158 Y CB 1.026 39.221 38.460 -0.442 0.000 1.136 158 Y HN 0.720 nan 8.280 nan 0.000 0.449 159 E N 4.293 124.077 120.200 -0.692 0.000 2.476 159 E HA -0.231 4.119 4.350 0.000 0.000 0.251 159 E C 1.078 177.501 176.600 -0.296 0.000 1.130 159 E CA 1.522 57.575 56.400 -0.578 0.000 0.736 159 E CB -1.457 27.740 29.700 -0.838 0.000 1.298 159 E HN 1.383 nan 8.360 nan 0.000 0.400 160 G N -1.337 107.348 108.800 -0.191 0.000 2.175 160 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 160 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 160 G C 0.381 175.237 174.900 -0.073 0.000 0.982 160 G CA 0.426 45.458 45.100 -0.113 0.000 0.641 160 G HN 0.310 nan 8.290 nan 0.000 0.527 161 T N 3.395 117.919 114.554 -0.049 0.000 2.753 161 T HA 0.543 4.893 4.350 0.000 0.000 0.297 161 T C -2.411 172.293 174.700 0.005 0.000 0.981 161 T CA -0.889 61.200 62.100 -0.019 0.000 0.956 161 T CB 2.166 71.041 68.868 0.012 0.000 0.936 161 T HN 0.081 nan 8.240 nan 0.000 0.463 162 P HA 0.383 nan 4.420 nan 0.000 0.271 162 P C -0.844 176.437 177.300 -0.032 0.000 1.216 162 P CA -0.361 62.673 63.100 -0.110 0.000 0.776 162 P CB 0.300 31.952 31.700 -0.080 0.000 0.881 163 F N -1.684 118.224 119.950 -0.069 0.000 2.662 163 F HA 0.585 5.112 4.527 0.000 0.000 0.312 163 F C -0.896 174.936 175.800 0.054 0.000 1.113 163 F CA -1.108 56.889 58.000 -0.005 0.000 0.951 163 F CB 0.366 39.334 39.000 -0.053 0.000 1.344 163 F HN -0.050 nan 8.300 nan 0.000 0.462 164 T N 1.815 116.634 114.554 0.442 0.000 2.749 164 T HA 0.540 4.890 4.350 0.000 0.000 0.295 164 T C 0.800 175.766 174.700 0.443 0.000 0.936 164 T CA 0.354 62.641 62.100 0.312 0.000 1.060 164 T CB 1.250 70.307 68.868 0.314 0.000 0.904 164 T HN 0.871 nan 8.240 nan 0.000 0.500 165 A N 3.820 126.816 122.820 0.294 0.000 1.997 165 A HA 0.448 4.768 4.320 0.000 0.000 0.212 165 A C 0.473 178.146 177.584 0.148 0.000 1.178 165 A CA 0.358 52.638 52.037 0.405 0.000 0.698 165 A CB 0.140 19.333 19.000 0.322 0.000 0.842 165 A HN 0.570 nan 8.150 nan 0.000 0.458 166 L N -0.221 121.035 121.223 0.055 0.000 2.476 166 L HA 0.643 4.983 4.340 0.000 0.000 0.269 166 L C -1.710 175.174 176.870 0.024 0.000 0.965 166 L CA -0.577 54.249 54.840 -0.023 0.000 0.845 166 L CB 1.877 43.947 42.059 0.019 0.000 1.259 166 L HN 0.066 nan 8.230 nan 0.000 0.403 167 L N 4.667 125.903 121.223 0.020 0.000 2.289 167 L HA 0.882 5.222 4.340 0.000 0.000 0.285 167 L C -0.232 176.671 176.870 0.055 0.000 1.049 167 L CA -0.109 54.773 54.840 0.070 0.000 0.804 167 L CB 1.356 43.454 42.059 0.066 0.000 1.195 167 L HN 0.819 nan 8.230 nan 0.000 0.428 168 A N 4.994 127.882 122.820 0.113 0.000 2.402 168 A HA 0.683 5.003 4.320 0.000 0.000 0.291 168 A C -0.565 177.132 177.584 0.188 0.000 1.051 168 A CA -0.631 51.483 52.037 0.128 0.000 0.716 168 A CB 0.822 19.893 19.000 0.118 0.000 1.223 168 A HN 0.574 nan 8.150 nan 0.000 0.425 169 K N 3.097 123.587 120.400 0.151 0.000 2.897 169 K HA 0.369 4.689 4.320 0.000 0.000 0.243 169 K C -1.129 175.525 176.600 0.091 0.000 1.189 169 K CA -0.181 56.120 56.287 0.024 0.000 1.032 169 K CB 0.269 32.568 32.500 -0.336 0.000 1.302 169 K HN 0.743 nan 8.250 nan 0.000 0.568 170 E N 1.796 122.106 120.200 0.183 0.000 3.702 170 E HA -0.227 4.123 4.350 0.000 0.000 0.159 170 E C -0.435 176.294 176.600 0.216 0.000 1.963 170 E CA 0.915 57.406 56.400 0.151 0.000 0.824 170 E CB -1.046 28.692 29.700 0.064 0.000 1.065 170 E HN 0.866 nan 8.360 nan 0.000 0.346 171 N N -0.551 118.346 118.700 0.329 0.000 2.753 171 N HA -0.232 4.508 4.740 0.000 0.000 0.251 171 N C -0.796 175.080 175.510 0.609 0.000 1.097 171 N CA 1.504 54.846 53.050 0.487 0.000 0.786 171 N CB -0.517 38.126 38.487 0.260 0.000 1.137 171 N HN 0.538 nan 8.380 nan 0.000 0.566 172 L N 0.310 121.865 121.223 0.553 0.000 2.372 172 L HA 0.588 4.928 4.340 0.000 0.000 0.274 172 L C -1.145 175.958 176.870 0.388 0.000 0.988 172 L CA -0.642 54.482 54.840 0.473 0.000 0.833 172 L CB 0.826 43.040 42.059 0.258 0.000 1.236 172 L HN -0.027 nan 8.230 nan 0.000 0.410 173 L N 5.168 126.629 121.223 0.397 0.000 2.365 173 L HA 0.887 5.227 4.340 0.000 0.000 0.273 173 L C -0.472 176.481 176.870 0.137 0.000 1.000 173 L CA -0.632 54.298 54.840 0.149 0.000 0.819 173 L CB 2.097 44.161 42.059 0.008 0.000 1.284 173 L HN 0.732 nan 8.230 nan 0.000 0.418 174 A N 4.096 126.936 122.820 0.034 0.000 2.684 174 A HA 0.620 4.940 4.320 0.000 0.000 0.289 174 A C -2.831 174.647 177.584 -0.176 0.000 1.139 174 A CA -1.020 51.002 52.037 -0.024 0.000 0.793 174 A CB 0.925 19.965 19.000 0.067 0.000 1.334 174 A HN 0.300 nan 8.150 nan 0.000 0.408 175 P HA 0.232 nan 4.420 nan 0.000 0.284 175 P C 0.090 176.977 177.300 -0.689 0.000 1.253 175 P CA -0.081 62.486 63.100 -0.887 0.000 0.800 175 P CB 1.919 32.509 31.700 -1.849 0.000 0.961 176 Q N 3.078 122.578 119.800 -0.500 0.000 2.269 176 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 176 Q C 0.424 176.168 176.000 -0.426 0.000 0.946 176 Q CA 0.882 56.552 55.803 -0.222 0.000 0.877 176 Q CB -0.689 28.137 28.738 0.148 0.000 0.963 176 Q HN 0.514 nan 8.270 nan 0.000 0.472 177 F N -0.414 119.205 119.950 -0.552 0.000 2.378 177 F HA 0.440 4.967 4.527 -0.000 0.000 0.319 177 F C -0.023 175.419 175.800 -0.597 0.000 1.155 177 F CA -1.105 56.340 58.000 -0.925 0.000 1.157 177 F CB 0.292 38.592 39.000 -1.168 0.000 1.252 177 F HN -0.080 nan 8.300 nan 0.000 0.550 178 H N 2.828 121.887 119.070 -0.018 0.000 2.761 178 H HA 0.180 4.736 4.556 0.000 0.000 0.284 178 H C -1.774 173.676 175.328 0.203 0.000 1.105 178 H CA -1.746 54.316 56.048 0.023 0.000 1.352 178 H CB 1.079 30.854 29.762 0.021 0.000 1.423 178 H HN 0.452 nan 8.280 nan 0.000 0.464 179 P HA -0.130 nan 4.420 nan 0.000 0.226 179 P C 1.111 178.586 177.300 0.293 0.000 1.153 179 P CA 0.895 64.254 63.100 0.432 0.000 0.777 179 P CB 0.490 32.487 31.700 0.496 0.000 0.794 180 E N 1.030 121.348 120.200 0.196 0.000 2.489 180 E HA -0.053 4.297 4.350 0.000 0.000 0.193 180 E C 0.919 177.545 176.600 0.043 0.000 1.057 180 E CA 0.522 56.987 56.400 0.108 0.000 0.866 180 E CB -0.160 29.572 29.700 0.054 0.000 0.916 180 E HN 0.248 nan 8.360 nan 0.000 0.500 181 K N 0.103 120.528 120.400 0.042 0.000 2.469 181 K HA 0.271 4.591 4.320 0.000 0.000 0.204 181 K C 0.409 176.926 176.600 -0.139 0.000 1.047 181 K CA -0.033 56.179 56.287 -0.124 0.000 1.072 181 K CB 0.932 33.275 32.500 -0.261 0.000 0.863 181 K HN -0.118 nan 8.250 nan 0.000 0.530 182 S N 1.005 116.747 115.700 0.069 0.000 2.574 182 S HA 0.205 4.675 4.470 0.000 0.000 0.242 182 S C 0.741 175.550 174.600 0.348 0.000 0.982 182 S CA 0.098 58.393 58.200 0.157 0.000 0.977 182 S CB 0.620 63.955 63.200 0.225 0.000 0.814 182 S HN 0.629 nan 8.310 nan 0.000 0.464 183 G N 3.053 112.021 108.800 0.281 0.000 2.594 183 G HA2 -0.349 3.611 3.960 0.000 0.000 0.297 183 G HA3 -0.349 3.611 3.960 0.000 0.000 0.297 183 G C 0.822 175.801 174.900 0.131 0.000 1.273 183 G CA 0.435 45.654 45.100 0.199 0.000 0.974 183 G HN 0.325 nan 8.290 nan 0.000 0.552 184 K N 0.316 120.758 120.400 0.071 0.000 2.097 184 K HA -0.003 4.317 4.320 0.000 0.000 0.206 184 K C 3.067 179.703 176.600 0.059 0.000 1.049 184 K CA 2.102 58.421 56.287 0.053 0.000 0.933 184 K CB -1.061 31.446 32.500 0.013 0.000 0.717 184 K HN 0.844 nan 8.250 nan 0.000 0.442 185 A N 1.147 123.960 122.820 -0.012 0.000 1.940 185 A HA -0.105 4.215 4.320 0.000 0.000 0.219 185 A C 2.504 180.177 177.584 0.148 0.000 1.176 185 A CA 2.137 54.105 52.037 -0.115 0.000 0.631 185 A CB -1.070 17.559 19.000 -0.618 0.000 0.814 185 A HN 0.398 nan 8.150 nan 0.000 0.446 186 G N -0.437 108.491 108.800 0.214 0.000 2.408 186 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 186 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 186 G C 1.530 176.681 174.900 0.419 0.000 1.150 186 G CA 0.934 46.293 45.100 0.431 0.000 0.776 186 G HN 0.435 nan 8.290 nan 0.000 0.542 187 L N 0.550 121.933 121.223 0.268 0.000 2.156 187 L HA 0.026 4.366 4.340 0.000 0.000 0.208 187 L C 3.368 180.363 176.870 0.209 0.000 1.095 187 L CA 0.763 55.734 54.840 0.218 0.000 0.770 187 L CB -0.318 41.827 42.059 0.142 0.000 0.914 187 L HN 0.302 nan 8.230 nan 0.000 0.439 188 A N 0.190 123.137 122.820 0.211 0.000 1.877 188 A HA -0.279 4.041 4.320 0.000 0.000 0.216 188 A C 2.166 179.887 177.584 0.228 0.000 1.186 188 A CA 1.605 53.747 52.037 0.176 0.000 0.620 188 A CB -0.828 18.266 19.000 0.158 0.000 0.822 188 A HN 0.414 nan 8.150 nan 0.000 0.443 189 F N 0.739 120.836 119.950 0.246 0.000 2.095 189 F HA -0.157 4.371 4.527 0.000 0.000 0.298 189 F C 1.847 177.817 175.800 0.284 0.000 1.104 189 F CA 1.831 60.004 58.000 0.288 0.000 1.232 189 F CB -0.363 38.854 39.000 0.361 0.000 0.987 189 F HN 0.136 nan 8.300 nan 0.000 0.475 190 L N -0.065 121.224 121.223 0.109 0.000 2.131 190 L HA -0.169 4.171 4.340 0.000 0.000 0.210 190 L C 2.778 179.698 176.870 0.083 0.000 1.092 190 L CA 1.016 55.897 54.840 0.067 0.000 0.759 190 L CB -1.180 41.048 42.059 0.282 0.000 0.903 190 L HN 0.305 nan 8.230 nan 0.000 0.435 191 A N 0.188 123.039 122.820 0.052 0.000 1.873 191 A HA -0.125 4.195 4.320 0.000 0.000 0.215 191 A C 2.225 179.763 177.584 -0.077 0.000 1.186 191 A CA 1.173 53.204 52.037 -0.011 0.000 0.616 191 A CB -0.614 18.385 19.000 -0.002 0.000 0.823 191 A HN 0.333 nan 8.150 nan 0.000 0.442 192 L N -0.722 120.433 121.223 -0.113 0.000 2.131 192 L HA -0.188 4.153 4.340 0.000 0.000 0.210 192 L C 3.036 179.744 176.870 -0.271 0.000 1.092 192 L CA 0.920 55.615 54.840 -0.240 0.000 0.759 192 L CB -0.504 41.340 42.059 -0.359 0.000 0.903 192 L HN 0.461 nan 8.230 nan 0.000 0.435 193 A N 0.034 122.720 122.820 -0.223 0.000 1.930 193 A HA -0.228 4.093 4.320 0.000 0.000 0.217 193 A C 2.420 179.949 177.584 -0.093 0.000 1.175 193 A CA 1.510 53.386 52.037 -0.268 0.000 0.627 193 A CB -0.498 18.244 19.000 -0.430 0.000 0.815 193 A HN 0.321 nan 8.150 nan 0.000 0.443 194 R N -0.656 119.912 120.500 0.114 0.000 2.096 194 R HA -0.120 4.220 4.340 0.000 0.000 0.235 194 R C 2.419 178.751 176.300 0.054 0.000 1.127 194 R CA 1.669 57.842 56.100 0.122 0.000 0.968 194 R CB -0.220 29.847 30.300 -0.388 0.000 0.861 194 R HN 0.543 nan 8.270 nan 0.000 0.440 195 R N -0.913 119.567 120.500 -0.034 0.000 2.062 195 R HA -0.178 4.162 4.340 0.000 0.000 0.229 195 R C 2.102 178.400 176.300 -0.003 0.000 1.128 195 R CA 1.630 57.706 56.100 -0.040 0.000 0.960 195 R CB -0.474 29.770 30.300 -0.092 0.000 0.855 195 R HN 0.273 nan 8.270 nan 0.000 0.432 196 Y N 0.461 120.645 120.300 -0.192 0.000 2.081 196 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 196 Y C 0.414 176.292 175.900 -0.037 0.000 1.163 196 Y CA 1.448 59.431 58.100 -0.194 0.000 1.135 196 Y CB -0.419 37.850 38.460 -0.318 0.000 0.970 196 Y HN -0.060 nan 8.280 nan 0.000 0.498 197 F N 0.000 120.101 119.950 0.251 0.000 2.286 197 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 197 F CA 0.000 58.102 58.000 0.169 0.000 1.383 197 F CB 0.000 39.160 39.000 0.267 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574