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 1xv2_1_A DATA FIRST_RESID 3 DATA SEQUENCE NVLYQHGTLG TLXAGLLEGT ATINELLEHG NLGIATLTGS DGEVIFLDGK DATA SEQUENCE AYHANEHKEF IELKGDEKVP YASITNFKAS KTFPLQQLSQ DDVFAQIKNE DATA SEQUENCE XLSENLFSAV KIYGTFKHXH VRXXPAQQPP YTRLIDSARR QPEEKRQDIR DATA SEQUENCE GAIVGFFTPE LFHGVGSAGF HIHFADDERA YGGHVLDFEV DDVVVEIQNF DATA SEQUENCE ETFQQHFPVN NETFVKAKID YKDVAEEIRE AE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.765 175.510 0.425 0.000 1.280 3 N CA 0.000 53.220 53.050 0.283 0.000 0.885 3 N CB 0.000 38.601 38.487 0.189 0.000 1.341 4 V N 1.678 121.783 119.914 0.319 0.000 2.540 4 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 4 V C -0.459 175.432 176.094 -0.338 0.000 1.035 4 V CA -0.748 61.579 62.300 0.046 0.000 0.873 4 V CB 2.014 33.842 31.823 0.008 0.000 0.992 4 V HN 0.328 nan 8.190 nan 0.000 0.428 5 L N 5.525 126.266 121.223 -0.803 0.000 2.272 5 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 5 L C -1.018 175.461 176.870 -0.652 0.000 1.032 5 L CA -0.231 53.945 54.840 -1.107 0.000 0.810 5 L CB 0.870 42.041 42.059 -1.480 0.000 1.205 5 L HN 0.654 nan 8.230 nan 0.000 0.422 6 Y N 4.435 124.361 120.300 -0.623 0.000 2.330 6 Y HA 0.559 5.109 4.550 -0.000 0.000 0.336 6 Y C -0.461 175.089 175.900 -0.583 0.000 1.036 6 Y CA -0.110 57.645 58.100 -0.575 0.000 1.125 6 Y CB 1.065 39.264 38.460 -0.436 0.000 1.194 6 Y HN 0.765 nan 8.280 nan 0.000 0.469 7 Q N 4.661 123.755 119.800 -1.177 0.000 2.323 7 Q HA 0.251 4.591 4.340 -0.000 0.000 0.271 7 Q C -2.014 173.462 176.000 -0.875 0.000 1.048 7 Q CA -1.009 54.302 55.803 -0.820 0.000 0.792 7 Q CB 1.146 29.562 28.738 -0.538 0.000 1.280 7 Q HN 0.866 nan 8.270 nan 0.000 0.441 8 H N 2.958 121.689 119.070 -0.564 0.000 2.541 8 H HA 0.617 5.173 4.556 -0.000 0.000 0.316 8 H C 0.142 175.372 175.328 -0.164 0.000 1.043 8 H CA 1.171 57.007 56.048 -0.354 0.000 1.232 8 H CB 0.992 30.685 29.762 -0.114 0.000 1.406 8 H HN 0.932 nan 8.280 nan 0.000 0.469 9 G N 3.200 111.540 108.800 -0.768 0.000 2.782 9 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.228 9 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.228 9 G C -0.359 174.393 174.900 -0.247 0.000 1.372 9 G CA -0.280 44.488 45.100 -0.553 0.000 0.862 9 G HN 1.222 nan 8.290 nan 0.000 0.547 10 T N -2.813 111.540 114.554 -0.334 0.000 2.883 10 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 10 T C 1.088 175.219 174.700 -0.949 0.000 1.117 10 T CA 0.203 62.036 62.100 -0.445 0.000 1.006 10 T CB 1.853 70.615 68.868 -0.177 0.000 1.191 10 T HN 1.705 nan 8.240 nan 0.000 0.508 11 L N 1.775 122.455 121.223 -0.906 0.000 2.072 11 L HA 0.284 4.624 4.340 -0.000 0.000 0.205 11 L C 2.463 179.173 176.870 -0.266 0.000 1.079 11 L CA 2.539 56.971 54.840 -0.681 0.000 0.752 11 L CB -1.265 40.648 42.059 -0.243 0.000 0.906 11 L HN 0.984 nan 8.230 nan 0.000 0.436 12 G N -1.824 106.901 108.800 -0.125 0.000 2.422 12 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 12 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 12 G C 1.435 176.474 174.900 0.233 0.000 1.146 12 G CA 1.189 46.326 45.100 0.062 0.000 0.769 12 G HN 0.425 nan 8.290 nan 0.000 0.547 13 T N 0.501 115.169 114.554 0.189 0.000 2.904 13 T HA 0.093 4.443 4.350 -0.000 0.000 0.267 13 T C 1.176 175.888 174.700 0.021 0.000 1.059 13 T CA 0.061 62.276 62.100 0.191 0.000 1.137 13 T CB -0.072 68.932 68.868 0.227 0.000 0.879 13 T HN 0.115 nan 8.240 nan 0.000 0.467 17 G N -0.973 107.809 108.800 -0.029 0.000 2.192 17 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.193 17 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.193 17 G C -0.234 174.669 174.900 0.005 0.000 0.999 17 G CA 0.020 45.120 45.100 0.001 0.000 0.659 17 G HN 0.760 nan 8.290 nan 0.000 0.503 18 L N 2.048 123.264 121.223 -0.012 0.000 2.375 18 L HA 0.502 4.842 4.340 -0.000 0.000 0.276 18 L C 1.482 178.286 176.870 -0.110 0.000 1.162 18 L CA 0.188 55.035 54.840 0.011 0.000 0.991 18 L CB 0.654 42.770 42.059 0.095 0.000 1.315 18 L HN 0.227 nan 8.230 nan 0.000 0.431 19 L N 0.386 121.390 121.223 -0.364 0.000 2.628 19 L HA 0.236 4.576 4.340 -0.000 0.000 0.229 19 L C 0.787 177.407 176.870 -0.416 0.000 1.137 19 L CA -0.161 54.336 54.840 -0.572 0.000 0.909 19 L CB -0.199 41.211 42.059 -1.082 0.000 1.137 19 L HN 0.517 nan 8.230 nan 0.000 0.470 20 E N 1.526 121.655 120.200 -0.118 0.000 2.414 20 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 20 E C 0.615 177.250 176.600 0.057 0.000 1.000 20 E CA -0.193 56.261 56.400 0.090 0.000 0.914 20 E CB 0.960 30.767 29.700 0.178 0.000 0.948 20 E HN 0.240 nan 8.360 nan 0.000 0.444 21 G N 1.392 110.236 108.800 0.073 0.000 2.361 21 G HA2 0.106 4.066 3.960 -0.000 0.000 0.260 21 G HA3 0.106 4.066 3.960 -0.000 0.000 0.260 21 G C 0.700 175.653 174.900 0.089 0.000 1.261 21 G CA -0.191 44.949 45.100 0.067 0.000 0.897 21 G HN 0.594 nan 8.290 nan 0.000 0.499 22 T N -1.358 113.274 114.554 0.130 0.000 3.043 22 T HA 0.612 4.962 4.350 -0.000 0.000 0.272 22 T C 0.608 175.369 174.700 0.102 0.000 0.990 22 T CA 0.533 62.734 62.100 0.168 0.000 0.897 22 T CB 0.576 69.584 68.868 0.234 0.000 1.111 22 T HN 1.074 nan 8.240 nan 0.000 0.529 23 A N 0.509 123.292 122.820 -0.062 0.000 2.539 23 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 23 A C -0.417 177.084 177.584 -0.138 0.000 1.073 23 A CA -0.641 51.227 52.037 -0.282 0.000 0.700 23 A CB 1.589 20.015 19.000 -0.955 0.000 1.296 23 A HN 0.109 nan 8.150 nan 0.000 0.405 24 T N 1.607 116.093 114.554 -0.114 0.000 2.922 24 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 24 T C 1.582 176.254 174.700 -0.047 0.000 1.005 24 T CA -0.486 61.577 62.100 -0.062 0.000 1.061 24 T CB 0.337 69.174 68.868 -0.052 0.000 1.007 24 T HN 0.438 nan 8.240 nan 0.000 0.502 25 I N 3.015 123.581 120.570 -0.007 0.000 2.163 25 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 25 I C 2.162 178.276 176.117 -0.005 0.000 1.085 25 I CA 1.790 63.123 61.300 0.055 0.000 1.347 25 I CB -1.099 36.937 38.000 0.059 0.000 1.044 25 I HN 0.721 nan 8.210 nan 0.000 0.408 26 N N 0.394 119.071 118.700 -0.038 0.000 2.149 26 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 26 N C 1.613 177.061 175.510 -0.103 0.000 1.019 26 N CA 1.153 54.162 53.050 -0.069 0.000 0.857 26 N CB -0.059 38.392 38.487 -0.061 0.000 0.997 26 N HN 0.490 nan 8.380 nan 0.000 0.426 27 E N 0.621 120.761 120.200 -0.099 0.000 2.106 27 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 27 E C 1.833 178.357 176.600 -0.126 0.000 0.984 27 E CA 0.543 56.873 56.400 -0.116 0.000 0.806 27 E CB 0.067 29.699 29.700 -0.113 0.000 0.750 27 E HN 0.273 nan 8.360 nan 0.000 0.458 28 L N 0.703 121.836 121.223 -0.149 0.000 2.056 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 28 L C 2.335 179.004 176.870 -0.336 0.000 1.078 28 L CA 1.329 56.036 54.840 -0.221 0.000 0.749 28 L CB -0.743 41.190 42.059 -0.211 0.000 0.901 28 L HN 0.256 nan 8.230 nan 0.000 0.433 29 L N -0.546 120.482 121.223 -0.326 0.000 2.261 29 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 29 L C 2.418 179.130 176.870 -0.263 0.000 1.114 29 L CA 0.656 55.306 54.840 -0.317 0.000 0.777 29 L CB -0.328 41.610 42.059 -0.202 0.000 0.910 29 L HN 0.281 nan 8.230 nan 0.000 0.440 30 E N -0.511 119.526 120.200 -0.272 0.000 2.268 30 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 30 E C 1.522 177.812 176.600 -0.516 0.000 0.995 30 E CA 1.161 57.343 56.400 -0.364 0.000 0.836 30 E CB -0.081 29.369 29.700 -0.416 0.000 0.763 30 E HN 0.640 nan 8.360 nan 0.000 0.491 31 H N -1.227 117.576 119.070 -0.445 0.000 2.586 31 H HA 0.372 4.928 4.556 -0.000 0.000 0.273 31 H C 0.800 175.940 175.328 -0.313 0.000 0.997 31 H CA 0.568 56.322 56.048 -0.489 0.000 1.177 31 H CB 1.088 30.275 29.762 -0.959 0.000 1.471 31 H HN 0.120 nan 8.280 nan 0.000 0.538 32 G N -0.241 108.445 108.800 -0.189 0.000 2.430 32 G HA2 0.180 4.140 3.960 -0.000 0.000 0.300 32 G HA3 0.180 4.140 3.960 -0.000 0.000 0.300 32 G C -0.878 173.942 174.900 -0.134 0.000 1.330 32 G CA -0.526 44.505 45.100 -0.115 0.000 0.813 32 G HN 0.254 nan 8.290 nan 0.000 0.487 33 N N -1.654 117.030 118.700 -0.027 0.000 2.082 33 N HA 0.289 5.029 4.740 -0.000 0.000 0.228 33 N C -0.163 175.398 175.510 0.085 0.000 1.341 33 N CA -0.045 53.008 53.050 0.006 0.000 0.873 33 N CB 1.169 39.680 38.487 0.040 0.000 1.137 33 N HN 0.592 nan 8.380 nan 0.000 0.505 34 L N -0.186 121.112 121.223 0.125 0.000 2.470 34 L HA 0.848 5.188 4.340 -0.000 0.000 0.268 34 L C -0.736 176.289 176.870 0.258 0.000 0.964 34 L CA -0.301 54.624 54.840 0.143 0.000 0.839 34 L CB 1.424 43.490 42.059 0.012 0.000 1.276 34 L HN 0.268 nan 8.230 nan 0.000 0.403 35 G N 4.366 113.354 108.800 0.313 0.000 2.325 35 G HA2 0.396 4.356 3.960 -0.000 0.000 0.295 35 G HA3 0.396 4.356 3.960 -0.000 0.000 0.295 35 G C -1.910 173.154 174.900 0.273 0.000 1.274 35 G CA -0.146 45.228 45.100 0.456 0.000 0.857 35 G HN 0.960 nan 8.290 nan 0.000 0.499 36 I N -3.188 117.503 120.570 0.201 0.000 2.969 36 I HA 0.986 5.156 4.170 -0.000 0.000 0.307 36 I C -0.132 175.891 176.117 -0.158 0.000 1.149 36 I CA -0.819 60.349 61.300 -0.220 0.000 1.008 36 I CB 1.866 39.385 38.000 -0.803 0.000 1.232 36 I HN 1.824 nan 8.210 nan 0.000 0.435 37 A N 1.964 124.701 122.820 -0.138 0.000 2.775 37 A HA 0.834 5.154 4.320 -0.000 0.000 0.305 37 A C -0.834 176.794 177.584 0.073 0.000 1.082 37 A CA 0.087 52.088 52.037 -0.061 0.000 0.591 37 A CB 1.039 20.012 19.000 -0.045 0.000 1.472 37 A HN 1.041 nan 8.150 nan 0.000 0.636 38 T N -1.029 113.561 114.554 0.061 0.000 2.739 38 T HA 0.631 4.981 4.350 -0.000 0.000 0.303 38 T C -1.326 173.396 174.700 0.037 0.000 1.389 38 T CA -0.398 61.754 62.100 0.086 0.000 1.001 38 T CB 0.826 69.766 68.868 0.120 0.000 1.436 38 T HN 0.830 nan 8.240 nan 0.000 0.500 39 L N 1.061 122.294 121.223 0.016 0.000 2.397 39 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 39 L C 0.727 177.590 176.870 -0.011 0.000 1.040 39 L CA -1.177 53.637 54.840 -0.042 0.000 0.800 39 L CB 0.944 42.904 42.059 -0.166 0.000 1.324 39 L HN 0.668 nan 8.230 nan 0.000 0.469 40 T N 0.762 115.310 114.554 -0.011 0.000 2.923 40 T HA 0.145 4.495 4.350 -0.000 0.000 0.304 40 T C 0.961 175.666 174.700 0.008 0.000 1.044 40 T CA 1.161 63.266 62.100 0.009 0.000 1.141 40 T CB 0.330 69.230 68.868 0.052 0.000 1.023 40 T HN 1.004 nan 8.240 nan 0.000 0.533 41 G N 2.298 111.037 108.800 -0.101 0.000 2.155 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 41 G C 0.550 175.396 174.900 -0.091 0.000 0.983 41 G CA 0.705 45.731 45.100 -0.123 0.000 0.676 41 G HN 1.711 nan 8.290 nan 0.000 0.528 42 S N -1.259 114.393 115.700 -0.079 0.000 3.749 42 S HA -0.265 4.205 4.470 -0.000 0.000 0.348 42 S C 0.202 174.818 174.600 0.027 0.000 1.045 42 S CA 1.589 59.780 58.200 -0.016 0.000 1.051 42 S CB -1.553 61.626 63.200 -0.034 0.000 0.898 42 S HN 1.736 nan 8.310 nan 0.000 0.472 43 D N 0.824 121.254 120.400 0.050 0.000 2.338 43 D HA 0.515 5.155 4.640 -0.000 0.000 0.255 43 D C 1.144 177.583 176.300 0.233 0.000 1.237 43 D CA 1.822 55.883 54.000 0.101 0.000 0.883 43 D CB 0.185 41.040 40.800 0.091 0.000 1.087 43 D HN 0.985 nan 8.370 nan 0.000 0.485 44 G N 3.722 112.589 108.800 0.112 0.000 2.601 44 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 44 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 44 G C -0.833 174.044 174.900 -0.037 0.000 1.294 44 G CA -0.395 44.693 45.100 -0.019 0.000 0.912 44 G HN 0.571 nan 8.290 nan 0.000 0.574 45 E N -0.545 119.531 120.200 -0.206 0.000 2.218 45 E HA 0.535 4.885 4.350 -0.000 0.000 0.263 45 E C -0.494 176.044 176.600 -0.103 0.000 0.879 45 E CA -0.657 55.634 56.400 -0.181 0.000 0.762 45 E CB 2.011 31.477 29.700 -0.390 0.000 1.166 45 E HN 0.571 nan 8.360 nan 0.000 0.415 46 V N 3.900 123.824 119.914 0.016 0.000 2.439 46 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 46 V C -0.086 175.923 176.094 -0.142 0.000 1.039 46 V CA -0.665 61.556 62.300 -0.132 0.000 0.913 46 V CB 0.941 32.580 31.823 -0.307 0.000 0.983 46 V HN 0.477 nan 8.190 nan 0.000 0.460 47 I N 5.216 125.661 120.570 -0.208 0.000 2.410 47 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 47 I C -0.706 175.329 176.117 -0.136 0.000 1.009 47 I CA -0.084 61.161 61.300 -0.092 0.000 1.111 47 I CB 1.358 39.392 38.000 0.057 0.000 1.262 47 I HN 0.307 nan 8.210 nan 0.000 0.443 48 F N 7.183 127.165 119.950 0.054 0.000 2.390 48 F HA 0.545 5.072 4.527 0.000 0.000 0.361 48 F C -0.188 175.634 175.800 0.037 0.000 1.124 48 F CA -0.595 57.417 58.000 0.021 0.000 1.149 48 F CB 0.918 39.926 39.000 0.012 0.000 1.160 48 F HN 0.219 nan 8.300 nan 0.000 0.501 49 L N 4.684 126.058 121.223 0.251 0.000 2.439 49 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 49 L C -0.450 176.519 176.870 0.166 0.000 0.972 49 L CA -0.375 54.581 54.840 0.192 0.000 0.836 49 L CB 1.182 43.383 42.059 0.237 0.000 1.255 49 L HN 0.560 nan 8.230 nan 0.000 0.404 50 D N 4.558 125.015 120.400 0.096 0.000 2.689 50 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 50 D C 1.117 177.450 176.300 0.056 0.000 1.148 50 D CA 1.438 55.480 54.000 0.070 0.000 0.656 50 D CB -0.900 39.938 40.800 0.063 0.000 1.050 50 D HN 1.247 nan 8.370 nan 0.000 0.426 51 G N -1.002 107.828 108.800 0.049 0.000 2.189 51 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 51 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 51 G C 0.373 175.267 174.900 -0.010 0.000 0.975 51 G CA 0.979 46.083 45.100 0.008 0.000 0.644 51 G HN 0.390 nan 8.290 nan 0.000 0.537 52 K N 0.233 120.621 120.400 -0.020 0.000 2.118 52 K HA 0.810 5.130 4.320 -0.000 0.000 0.254 52 K C 0.005 176.452 176.600 -0.254 0.000 0.961 52 K CA -0.066 56.105 56.287 -0.192 0.000 0.876 52 K CB 1.908 34.219 32.500 -0.315 0.000 1.077 52 K HN 0.746 nan 8.250 nan 0.000 0.440 53 A N 2.647 125.249 122.820 -0.362 0.000 2.291 53 A HA 0.605 4.925 4.320 -0.000 0.000 0.311 53 A C -1.358 175.918 177.584 -0.514 0.000 1.224 53 A CA -0.611 51.269 52.037 -0.262 0.000 0.821 53 A CB 0.189 19.193 19.000 0.008 0.000 1.172 53 A HN 0.552 nan 8.150 nan 0.000 0.494 54 Y N 0.838 121.052 120.300 -0.143 0.000 2.487 54 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 54 Y C 0.472 176.161 175.900 -0.352 0.000 1.076 54 Y CA -0.500 57.444 58.100 -0.259 0.000 1.115 54 Y CB 1.555 39.854 38.460 -0.269 0.000 1.235 54 Y HN 0.728 nan 8.280 nan 0.000 0.468 55 H N 0.973 119.776 119.070 -0.445 0.000 2.782 55 H HA 0.751 5.307 4.556 0.000 0.000 0.347 55 H C -1.731 173.266 175.328 -0.553 0.000 1.038 55 H CA -0.799 55.000 56.048 -0.415 0.000 1.255 55 H CB 1.488 31.109 29.762 -0.235 0.000 1.623 55 H HN 0.854 nan 8.280 nan 0.000 0.525 56 A N 4.844 127.128 122.820 -0.894 0.000 2.291 56 A HA 0.332 4.652 4.320 -0.000 0.000 0.311 56 A C -0.408 176.775 177.584 -0.668 0.000 1.224 56 A CA -0.886 50.783 52.037 -0.613 0.000 0.821 56 A CB 0.504 19.312 19.000 -0.319 0.000 1.172 56 A HN 0.862 nan 8.150 nan 0.000 0.494 57 N N 0.835 119.260 118.700 -0.458 0.000 2.563 57 N HA 0.245 4.985 4.740 -0.000 0.000 0.288 57 N C 0.638 176.025 175.510 -0.205 0.000 1.246 57 N CA -0.237 52.621 53.050 -0.320 0.000 0.946 57 N CB 0.315 38.727 38.487 -0.125 0.000 1.213 57 N HN 0.621 nan 8.380 nan 0.000 0.578 58 E N -1.702 118.338 120.200 -0.268 0.000 2.401 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 58 E C -0.149 176.256 176.600 -0.325 0.000 1.023 58 E CA 1.025 57.239 56.400 -0.311 0.000 0.859 58 E CB -0.506 28.959 29.700 -0.392 0.000 0.780 58 E HN 0.546 nan 8.360 nan 0.000 0.523 59 H N 0.991 120.070 119.070 0.015 0.000 2.487 59 H HA 0.287 4.842 4.556 -0.000 0.000 0.290 59 H C -0.011 175.341 175.328 0.040 0.000 1.081 59 H CA 0.053 56.120 56.048 0.030 0.000 1.116 59 H CB 0.376 30.159 29.762 0.035 0.000 1.560 59 H HN 0.170 nan 8.280 nan 0.000 0.548 60 K N 0.362 120.821 120.400 0.098 0.000 3.349 60 K HA -0.190 4.130 4.320 -0.000 0.000 0.310 60 K C -0.212 176.468 176.600 0.133 0.000 1.267 60 K CA 0.799 57.153 56.287 0.111 0.000 0.920 60 K CB -1.020 31.552 32.500 0.120 0.000 1.240 60 K HN 0.523 nan 8.250 nan 0.000 0.453 61 E N 0.042 120.317 120.200 0.125 0.000 2.349 61 E HA 0.443 4.793 4.350 -0.000 0.000 0.265 61 E C -0.609 176.083 176.600 0.153 0.000 1.064 61 E CA -0.354 56.129 56.400 0.139 0.000 0.886 61 E CB 0.634 30.413 29.700 0.133 0.000 1.036 61 E HN 0.158 nan 8.360 nan 0.000 0.413 62 F N 2.771 122.733 119.950 0.021 0.000 2.653 62 F HA 0.344 4.871 4.527 -0.000 0.000 0.327 62 F C -1.553 174.284 175.800 0.062 0.000 1.195 62 F CA -0.834 57.170 58.000 0.007 0.000 0.993 62 F CB 0.786 39.773 39.000 -0.021 0.000 1.259 62 F HN 0.382 nan 8.300 nan 0.000 0.478 63 I N 1.139 121.723 120.570 0.023 0.000 3.195 63 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 63 I C -1.296 174.899 176.117 0.129 0.000 1.237 63 I CA -1.131 60.262 61.300 0.154 0.000 0.963 63 I CB 1.754 39.824 38.000 0.115 0.000 1.278 63 I HN 0.507 nan 8.210 nan 0.000 0.460 64 E N 2.365 122.666 120.200 0.169 0.000 2.200 64 E HA 0.485 4.835 4.350 -0.000 0.000 0.283 64 E C -1.033 175.549 176.600 -0.029 0.000 1.015 64 E CA -0.680 55.746 56.400 0.043 0.000 0.819 64 E CB 0.904 30.628 29.700 0.039 0.000 1.081 64 E HN 0.632 nan 8.360 nan 0.000 0.397 65 L N 4.533 125.701 121.223 -0.091 0.000 2.461 65 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 65 L C 1.795 178.628 176.870 -0.060 0.000 1.197 65 L CA 0.248 55.042 54.840 -0.077 0.000 0.836 65 L CB 0.449 42.448 42.059 -0.100 0.000 1.105 65 L HN 0.666 nan 8.230 nan 0.000 0.477 66 K N 1.396 121.769 120.400 -0.045 0.000 2.097 66 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 66 K C 1.193 177.771 176.600 -0.036 0.000 1.050 66 K CA 1.403 57.670 56.287 -0.033 0.000 0.938 66 K CB 0.038 32.523 32.500 -0.025 0.000 0.718 66 K HN 0.966 nan 8.250 nan 0.000 0.442 67 G N 0.730 109.507 108.800 -0.038 0.000 2.480 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.193 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.193 67 G C 0.471 175.353 174.900 -0.031 0.000 1.004 67 G CA 0.354 45.435 45.100 -0.032 0.000 0.696 67 G HN 0.524 nan 8.290 nan 0.000 0.478 68 D N 1.230 121.612 120.400 -0.031 0.000 2.339 68 D HA 0.159 4.799 4.640 -0.000 0.000 0.217 68 D C 0.466 176.748 176.300 -0.029 0.000 1.050 68 D CA 0.271 54.254 54.000 -0.028 0.000 0.856 68 D CB 0.061 40.847 40.800 -0.022 0.000 0.922 68 D HN 0.426 nan 8.370 nan 0.000 0.518 69 E N 1.137 121.313 120.200 -0.041 0.000 2.415 69 E HA 0.171 4.521 4.350 -0.000 0.000 0.262 69 E C -0.083 176.495 176.600 -0.038 0.000 1.038 69 E CA 0.228 56.597 56.400 -0.052 0.000 0.921 69 E CB 0.915 30.557 29.700 -0.096 0.000 0.950 69 E HN 0.093 nan 8.360 nan 0.000 0.438 70 K N 0.773 121.156 120.400 -0.028 0.000 2.098 70 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 70 K C -0.799 175.799 176.600 -0.004 0.000 0.973 70 K CA -0.934 55.346 56.287 -0.011 0.000 0.898 70 K CB 1.468 33.974 32.500 0.010 0.000 1.057 70 K HN 0.376 nan 8.250 nan 0.000 0.447 71 V N -0.809 119.115 119.914 0.016 0.000 2.735 71 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 71 V C -2.411 173.757 176.094 0.123 0.000 1.061 71 V CA -1.774 60.558 62.300 0.054 0.000 0.913 71 V CB 2.008 33.874 31.823 0.071 0.000 1.005 71 V HN 0.693 nan 8.190 nan 0.000 0.428 72 P HA 0.167 nan 4.420 nan 0.000 0.245 72 P C -0.542 176.883 177.300 0.210 0.000 1.199 72 P CA 0.689 63.867 63.100 0.130 0.000 0.807 72 P CB 0.442 32.161 31.700 0.032 0.000 1.002 73 Y N 0.538 120.882 120.300 0.074 0.000 2.390 73 Y HA 0.578 5.128 4.550 -0.000 0.000 0.324 73 Y C -1.973 173.988 175.900 0.101 0.000 1.151 73 Y CA -1.552 56.576 58.100 0.047 0.000 1.053 73 Y CB 1.278 39.748 38.460 0.016 0.000 1.277 73 Y HN 0.049 nan 8.280 nan 0.000 0.432 74 A N 3.187 125.816 122.820 -0.318 0.000 2.574 74 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 74 A C -1.541 175.832 177.584 -0.351 0.000 1.062 74 A CA -0.632 51.242 52.037 -0.273 0.000 0.686 74 A CB 1.582 20.642 19.000 0.100 0.000 1.285 74 A HN 0.623 nan 8.150 nan 0.000 0.403 75 S N 0.673 116.229 115.700 -0.241 0.000 2.594 75 S HA 0.788 5.258 4.470 -0.000 0.000 0.296 75 S C -0.790 173.790 174.600 -0.033 0.000 1.124 75 S CA -0.335 57.681 58.200 -0.307 0.000 1.011 75 S CB 1.155 64.074 63.200 -0.468 0.000 1.016 75 S HN 0.777 nan 8.310 nan 0.000 0.485 76 I N 1.557 122.052 120.570 -0.125 0.000 3.102 76 I HA 0.714 4.884 4.170 -0.000 0.000 0.310 76 I C -1.118 175.030 176.117 0.051 0.000 1.246 76 I CA -0.025 61.318 61.300 0.072 0.000 0.979 76 I CB 2.537 40.433 38.000 -0.174 0.000 1.267 76 I HN 0.654 nan 8.210 nan 0.000 0.451 77 T N 2.642 117.323 114.554 0.212 0.000 2.840 77 T HA 0.364 4.714 4.350 -0.000 0.000 0.317 77 T C -1.627 173.223 174.700 0.249 0.000 1.401 77 T CA -0.691 61.553 62.100 0.240 0.000 1.028 77 T CB 1.244 70.427 68.868 0.525 0.000 1.317 77 T HN 0.547 nan 8.240 nan 0.000 0.495 78 N N 2.905 121.733 118.700 0.214 0.000 2.555 78 N HA 0.208 4.948 4.740 -0.000 0.000 0.244 78 N C -0.719 174.947 175.510 0.260 0.000 1.114 78 N CA -0.171 52.980 53.050 0.169 0.000 0.963 78 N CB -0.047 38.490 38.487 0.085 0.000 1.276 78 N HN 0.475 nan 8.380 nan 0.000 0.510 79 F N 2.511 122.543 119.950 0.137 0.000 2.571 79 F HA -0.031 4.496 4.527 0.000 0.000 0.390 79 F C 0.719 176.564 175.800 0.075 0.000 1.043 79 F CA -0.014 58.063 58.000 0.130 0.000 1.164 79 F CB 0.371 39.431 39.000 0.101 0.000 1.049 79 F HN 0.155 nan 8.300 nan 0.000 0.552 80 K N 5.902 126.016 120.400 -0.476 0.000 2.626 80 K HA 0.585 4.905 4.320 -0.000 0.000 0.223 80 K C -0.917 175.298 176.600 -0.641 0.000 0.992 80 K CA -0.411 55.629 56.287 -0.412 0.000 1.024 80 K CB 0.727 33.125 32.500 -0.169 0.000 1.225 80 K HN 0.565 nan 8.250 nan 0.000 0.498 81 A N 2.387 124.716 122.820 -0.818 0.000 2.545 81 A HA 0.163 4.483 4.320 -0.000 0.000 0.253 81 A C 0.904 178.332 177.584 -0.260 0.000 1.074 81 A CA 0.647 52.334 52.037 -0.583 0.000 0.760 81 A CB -0.083 18.736 19.000 -0.302 0.000 1.005 81 A HN 0.886 nan 8.150 nan 0.000 0.506 82 S N 1.309 116.898 115.700 -0.184 0.000 2.517 82 S HA 0.242 4.712 4.470 -0.000 0.000 0.214 82 S C 0.407 174.997 174.600 -0.018 0.000 0.991 82 S CA 0.370 58.516 58.200 -0.089 0.000 0.906 82 S CB -0.009 63.142 63.200 -0.082 0.000 0.789 82 S HN 0.788 nan 8.310 nan 0.000 0.513 83 K N 0.430 120.840 120.400 0.017 0.000 2.543 83 K HA 0.478 4.798 4.320 -0.000 0.000 0.255 83 K C -1.826 174.857 176.600 0.138 0.000 0.934 83 K CA -0.248 56.102 56.287 0.106 0.000 0.810 83 K CB 1.957 34.557 32.500 0.166 0.000 1.315 83 K HN 0.072 nan 8.250 nan 0.000 0.433 84 T N 3.214 117.866 114.554 0.164 0.000 2.900 84 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 84 T C -1.483 173.353 174.700 0.226 0.000 1.044 84 T CA -0.628 61.526 62.100 0.090 0.000 0.995 84 T CB 0.699 69.596 68.868 0.049 0.000 1.072 84 T HN 0.507 nan 8.240 nan 0.000 0.473 85 F N 0.212 120.194 119.950 0.054 0.000 2.725 85 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 85 F C -3.343 172.480 175.800 0.039 0.000 1.121 85 F CA -2.025 55.999 58.000 0.040 0.000 0.978 85 F CB 0.557 39.579 39.000 0.036 0.000 1.274 85 F HN 0.312 nan 8.300 nan 0.000 0.440 86 P HA 0.663 nan 4.420 nan 0.000 0.281 86 P C -1.396 176.011 177.300 0.178 0.000 1.264 86 P CA -0.448 62.711 63.100 0.099 0.000 0.824 86 P CB 2.671 34.411 31.700 0.067 0.000 1.092 87 L N 0.323 121.592 121.223 0.077 0.000 2.505 87 L HA 0.434 4.774 4.340 -0.000 0.000 0.259 87 L C -0.337 176.536 176.870 0.006 0.000 0.952 87 L CA -0.543 54.346 54.840 0.082 0.000 0.840 87 L CB 2.559 44.689 42.059 0.118 0.000 1.358 87 L HN 0.398 nan 8.230 nan 0.000 0.409 88 Q N 2.000 121.802 119.800 0.004 0.000 2.379 88 Q HA 0.374 4.714 4.340 -0.000 0.000 0.278 88 Q C -1.295 174.691 176.000 -0.023 0.000 1.068 88 Q CA -0.994 54.793 55.803 -0.027 0.000 0.816 88 Q CB 2.527 31.251 28.738 -0.024 0.000 1.387 88 Q HN 0.394 nan 8.270 nan 0.000 0.413 89 Q N 0.992 120.770 119.800 -0.036 0.000 2.437 89 Q HA -0.204 4.136 4.340 -0.000 0.000 0.354 89 Q C -1.215 174.767 176.000 -0.030 0.000 1.402 89 Q CA 1.129 56.913 55.803 -0.031 0.000 1.020 89 Q CB -1.564 27.158 28.738 -0.027 0.000 1.220 89 Q HN 0.492 nan 8.270 nan 0.000 0.368 90 L N -0.370 120.831 121.223 -0.036 0.000 2.393 90 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 90 L C 0.726 177.528 176.870 -0.114 0.000 1.002 90 L CA -0.864 53.942 54.840 -0.056 0.000 0.818 90 L CB 2.038 44.075 42.059 -0.035 0.000 1.369 90 L HN 0.306 nan 8.230 nan 0.000 0.412 91 S N -0.199 115.409 115.700 -0.155 0.000 2.624 91 S HA 0.104 4.574 4.470 -0.000 0.000 0.263 91 S C 0.699 175.011 174.600 -0.481 0.000 1.287 91 S CA -0.241 57.806 58.200 -0.255 0.000 0.990 91 S CB 1.423 64.515 63.200 -0.179 0.000 0.950 91 S HN 0.798 nan 8.310 nan 0.000 0.561 92 Q N 0.458 119.801 119.800 -0.761 0.000 2.061 92 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 92 Q C 1.066 176.586 176.000 -0.800 0.000 0.984 92 Q CA 2.168 57.203 55.803 -1.281 0.000 0.846 92 Q CB -0.456 27.558 28.738 -1.205 0.000 0.902 92 Q HN 0.810 nan 8.270 nan 0.000 0.421 93 D N 0.682 120.860 120.400 -0.370 0.000 2.123 93 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 93 D C 1.498 177.773 176.300 -0.041 0.000 0.992 93 D CA 1.474 55.423 54.000 -0.086 0.000 0.833 93 D CB -0.313 40.481 40.800 -0.010 0.000 0.954 93 D HN 0.385 nan 8.370 nan 0.000 0.455 94 D N -0.158 120.181 120.400 -0.102 0.000 2.178 94 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 94 D C 2.240 178.530 176.300 -0.017 0.000 0.974 94 D CA 0.200 54.176 54.000 -0.040 0.000 0.841 94 D CB -0.062 40.708 40.800 -0.051 0.000 0.953 94 D HN 0.079 nan 8.370 nan 0.000 0.478 95 V N 0.638 120.487 119.914 -0.107 0.000 2.379 95 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 95 V C 2.051 178.205 176.094 0.101 0.000 1.044 95 V CA 1.058 63.349 62.300 -0.014 0.000 1.036 95 V CB -0.428 31.366 31.823 -0.047 0.000 0.664 95 V HN 0.056 nan 8.190 nan 0.000 0.453 96 F N 0.999 120.937 119.950 -0.020 0.000 2.186 96 F HA -0.058 4.469 4.527 0.000 0.000 0.299 96 F C 2.455 178.316 175.800 0.102 0.000 1.090 96 F CA 0.827 58.785 58.000 -0.070 0.000 1.307 96 F CB -1.430 37.576 39.000 0.010 0.000 1.019 96 F HN 0.126 nan 8.300 nan 0.000 0.489 97 A N -0.430 122.556 122.820 0.277 0.000 1.972 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 97 A C 2.222 179.886 177.584 0.133 0.000 1.169 97 A CA 1.279 53.426 52.037 0.184 0.000 0.635 97 A CB -0.493 18.578 19.000 0.117 0.000 0.810 97 A HN 0.284 nan 8.150 nan 0.000 0.446 98 Q N -0.190 119.689 119.800 0.131 0.000 2.046 98 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 98 Q C 2.155 178.225 176.000 0.117 0.000 0.975 98 Q CA 1.378 57.231 55.803 0.082 0.000 0.836 98 Q CB -0.476 28.342 28.738 0.134 0.000 0.896 98 Q HN 0.779 nan 8.270 nan 0.000 0.428 99 I N 1.011 121.739 120.570 0.262 0.000 2.286 99 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 99 I C 2.138 178.379 176.117 0.207 0.000 1.115 99 I CA 1.016 62.511 61.300 0.324 0.000 1.392 99 I CB -0.255 37.946 38.000 0.336 0.000 1.065 99 I HN 0.073 nan 8.210 nan 0.000 0.418 100 K N 0.836 121.349 120.400 0.188 0.000 2.209 100 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 100 K C 1.560 178.160 176.600 0.000 0.000 1.048 100 K CA 1.309 57.622 56.287 0.044 0.000 0.940 100 K CB -0.559 31.988 32.500 0.078 0.000 0.729 100 K HN 0.552 nan 8.250 nan 0.000 0.451 101 N N 0.108 118.815 118.700 0.010 0.000 2.290 101 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 101 N C 0.462 175.935 175.510 -0.061 0.000 1.016 101 N CA 0.309 53.339 53.050 -0.034 0.000 0.871 101 N CB 0.317 38.769 38.487 -0.058 0.000 0.987 101 N HN 0.102 nan 8.380 nan 0.000 0.431 105 S N -0.390 115.312 115.700 0.004 0.000 2.556 105 S HA 0.360 4.830 4.470 -0.000 0.000 0.280 105 S C -0.156 174.442 174.600 -0.002 0.000 1.141 105 S CA 0.163 58.366 58.200 0.005 0.000 0.883 105 S CB 1.007 64.226 63.200 0.031 0.000 1.103 105 S HN 0.398 nan 8.310 nan 0.000 0.453 106 E N 2.400 122.592 120.200 -0.013 0.000 2.494 106 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 106 E C 0.384 177.082 176.600 0.164 0.000 1.074 106 E CA 0.110 56.536 56.400 0.044 0.000 0.867 106 E CB -0.161 29.547 29.700 0.012 0.000 0.924 106 E HN 0.444 nan 8.360 nan 0.000 0.502 107 N N 0.590 119.338 118.700 0.080 0.000 2.280 107 N HA 0.196 4.936 4.740 -0.000 0.000 0.192 107 N C -0.261 175.273 175.510 0.040 0.000 1.109 107 N CA 0.248 53.328 53.050 0.050 0.000 0.855 107 N CB 0.794 39.306 38.487 0.041 0.000 0.974 107 N HN 0.213 nan 8.380 nan 0.000 0.482 108 L N -0.370 120.895 121.223 0.069 0.000 2.301 108 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 108 L C -0.359 176.579 176.870 0.114 0.000 1.016 108 L CA -0.959 53.934 54.840 0.088 0.000 0.821 108 L CB 1.379 43.525 42.059 0.146 0.000 1.346 108 L HN -0.197 nan 8.230 nan 0.000 0.429 109 F N 0.328 120.357 119.950 0.133 0.000 2.382 109 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 109 F C 0.637 176.710 175.800 0.455 0.000 1.121 109 F CA 0.248 58.391 58.000 0.238 0.000 1.183 109 F CB 1.672 40.745 39.000 0.123 0.000 1.207 109 F HN 0.468 nan 8.300 nan 0.000 0.555 110 S N 0.907 117.062 115.700 0.758 0.000 2.570 110 S HA 0.892 5.362 4.470 -0.000 0.000 0.270 110 S C -1.263 173.756 174.600 0.700 0.000 1.149 110 S CA -0.964 57.531 58.200 0.492 0.000 0.837 110 S CB 1.448 64.824 63.200 0.293 0.000 1.124 110 S HN 0.905 nan 8.310 nan 0.000 0.465 111 A N 0.802 123.906 122.820 0.474 0.000 2.355 111 A HA 0.940 5.260 4.320 -0.000 0.000 0.324 111 A C -0.175 177.609 177.584 0.334 0.000 1.117 111 A CA -0.575 51.776 52.037 0.523 0.000 0.785 111 A CB 1.308 20.750 19.000 0.737 0.000 1.254 111 A HN 2.079 nan 8.150 nan 0.000 0.453 112 V N -1.009 118.967 119.914 0.104 0.000 2.962 112 V HA 0.874 4.994 4.120 -0.000 0.000 0.313 112 V C -0.752 175.229 176.094 -0.188 0.000 1.099 112 V CA -0.864 61.479 62.300 0.073 0.000 0.971 112 V CB 1.802 33.716 31.823 0.151 0.000 1.028 112 V HN 0.990 nan 8.190 nan 0.000 0.430 113 K N 3.056 123.368 120.400 -0.147 0.000 2.565 113 K HA 0.712 5.031 4.320 -0.000 0.000 0.249 113 K C -1.890 174.683 176.600 -0.046 0.000 0.958 113 K CA -0.656 55.504 56.287 -0.211 0.000 0.806 113 K CB 1.915 34.173 32.500 -0.404 0.000 1.194 113 K HN 0.877 nan 8.250 nan 0.000 0.434 114 I N 5.003 125.582 120.570 0.015 0.000 2.420 114 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 114 I C -1.267 174.989 176.117 0.231 0.000 1.019 114 I CA -0.988 60.364 61.300 0.087 0.000 1.130 114 I CB 1.113 39.175 38.000 0.103 0.000 1.262 114 I HN 0.558 nan 8.210 nan 0.000 0.454 115 Y N 6.085 126.409 120.300 0.040 0.000 2.409 115 Y HA 0.862 5.412 4.550 -0.000 0.000 0.343 115 Y C 0.182 176.055 175.900 -0.044 0.000 0.973 115 Y CA -0.152 57.984 58.100 0.060 0.000 1.064 115 Y CB 1.885 40.356 38.460 0.018 0.000 1.207 115 Y HN 0.691 nan 8.280 nan 0.000 0.452 116 G N 2.050 110.197 108.800 -1.089 0.000 2.403 116 G HA2 0.235 4.195 3.960 -0.000 0.000 0.223 116 G HA3 0.235 4.195 3.960 -0.000 0.000 0.223 116 G C -1.137 173.360 174.900 -0.673 0.000 1.287 116 G CA -0.337 44.240 45.100 -0.871 0.000 0.982 116 G HN 0.940 nan 8.290 nan 0.000 0.471 117 T N -1.203 113.017 114.554 -0.557 0.000 2.867 117 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 117 T C -1.004 173.360 174.700 -0.559 0.000 1.000 117 T CA -0.414 61.466 62.100 -0.367 0.000 1.042 117 T CB 1.531 70.278 68.868 -0.202 0.000 0.973 117 T HN 0.549 nan 8.240 nan 0.000 0.465 118 F N 1.349 121.259 119.950 -0.067 0.000 2.477 118 F HA 0.468 4.994 4.527 -0.000 0.000 0.335 118 F C 1.487 177.264 175.800 -0.039 0.000 1.130 118 F CA -1.170 56.798 58.000 -0.053 0.000 0.948 118 F CB 2.153 41.078 39.000 -0.125 0.000 1.154 118 F HN 0.581 nan 8.300 nan 0.000 0.439 119 K N 0.570 121.049 120.400 0.131 0.000 2.097 119 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 119 K C 0.245 176.939 176.600 0.157 0.000 1.049 119 K CA 1.298 57.642 56.287 0.094 0.000 0.933 119 K CB -0.043 32.493 32.500 0.059 0.000 0.717 119 K HN 0.589 nan 8.250 nan 0.000 0.442 123 V N 2.382 122.454 119.914 0.263 0.000 3.141 123 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 123 V C -0.623 175.548 176.094 0.128 0.000 1.157 123 V CA -0.888 61.461 62.300 0.082 0.000 1.041 123 V CB 2.083 33.874 31.823 -0.053 0.000 1.071 123 V HN 0.856 nan 8.190 nan 0.000 0.441 128 A N 1.965 124.790 122.820 0.009 0.000 2.425 128 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 128 A C 0.130 177.765 177.584 0.085 0.000 1.077 128 A CA 0.023 52.094 52.037 0.056 0.000 0.781 128 A CB 0.307 19.354 19.000 0.079 0.000 1.020 128 A HN 0.560 nan 8.150 nan 0.000 0.494 129 Q N 0.058 119.939 119.800 0.135 0.000 2.301 129 Q HA 0.428 4.768 4.340 -0.000 0.000 0.267 129 Q C -1.052 175.117 176.000 0.282 0.000 1.035 129 Q CA -0.876 55.048 55.803 0.203 0.000 0.856 129 Q CB 1.648 30.552 28.738 0.276 0.000 1.337 129 Q HN 0.733 nan 8.270 nan 0.000 0.450 130 Q N 2.004 121.901 119.800 0.162 0.000 2.337 130 Q HA 0.461 4.801 4.340 -0.000 0.000 0.266 130 Q C -2.361 173.503 176.000 -0.226 0.000 1.023 130 Q CA -2.035 53.788 55.803 0.033 0.000 0.829 130 Q CB 1.597 30.341 28.738 0.010 0.000 1.306 130 Q HN 0.446 nan 8.270 nan 0.000 0.449 131 P HA 0.136 nan 4.420 nan 0.000 0.271 131 P C -2.133 174.962 177.300 -0.341 0.000 1.218 131 P CA -0.846 61.764 63.100 -0.817 0.000 0.780 131 P CB -0.291 30.939 31.700 -0.783 0.000 0.901 132 P HA 0.119 nan 4.420 nan 0.000 0.268 132 P C -0.662 176.498 177.300 -0.234 0.000 1.204 132 P CA 0.200 63.143 63.100 -0.262 0.000 0.768 132 P CB 0.253 31.888 31.700 -0.109 0.000 0.842 133 Y N 0.723 121.030 120.300 0.012 0.000 2.298 133 Y HA 0.398 4.948 4.550 -0.000 0.000 0.329 133 Y C 1.776 177.678 175.900 0.005 0.000 1.293 133 Y CA -0.084 58.023 58.100 0.012 0.000 1.388 133 Y CB 0.601 39.071 38.460 0.017 0.000 1.309 133 Y HN 0.456 nan 8.280 nan 0.000 0.544 134 T N -1.877 112.796 114.554 0.198 0.000 2.858 134 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 134 T C -0.480 174.261 174.700 0.068 0.000 1.052 134 T CA -1.432 60.725 62.100 0.096 0.000 1.009 134 T CB 1.067 69.974 68.868 0.066 0.000 1.241 134 T HN 0.495 nan 8.240 nan 0.000 0.542 135 R N 0.609 121.129 120.500 0.032 0.000 2.570 135 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 135 R C 1.010 177.316 176.300 0.010 0.000 1.039 135 R CA -0.536 55.571 56.100 0.011 0.000 1.065 135 R CB 0.183 30.484 30.300 0.002 0.000 0.964 135 R HN 0.471 nan 8.270 nan 0.000 0.428 136 L N 4.244 125.464 121.223 -0.005 0.000 2.261 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 136 L C 1.789 178.653 176.870 -0.010 0.000 1.114 136 L CA 1.352 56.184 54.840 -0.012 0.000 0.777 136 L CB -0.467 41.576 42.059 -0.027 0.000 0.910 136 L HN 0.727 nan 8.230 nan 0.000 0.440 137 I N -0.468 120.098 120.570 -0.007 0.000 2.454 137 I HA -0.268 3.901 4.170 -0.000 0.000 0.254 137 I C 1.868 177.985 176.117 0.001 0.000 1.156 137 I CA 1.445 62.741 61.300 -0.006 0.000 1.433 137 I CB -0.502 37.497 38.000 -0.002 0.000 1.082 137 I HN 0.323 nan 8.210 nan 0.000 0.432 138 D N -0.333 120.072 120.400 0.008 0.000 2.178 138 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 138 D C 2.273 178.581 176.300 0.014 0.000 0.974 138 D CA 1.278 55.286 54.000 0.014 0.000 0.841 138 D CB -0.018 40.795 40.800 0.023 0.000 0.953 138 D HN 0.339 nan 8.370 nan 0.000 0.478 139 S N 0.704 116.410 115.700 0.010 0.000 2.357 139 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 139 S C 2.181 176.778 174.600 -0.005 0.000 1.031 139 S CA 0.863 59.067 58.200 0.006 0.000 0.982 139 S CB -0.108 63.093 63.200 0.003 0.000 0.853 139 S HN 0.331 nan 8.310 nan 0.000 0.458 140 A N 1.894 124.706 122.820 -0.014 0.000 1.978 140 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 140 A C 2.026 179.608 177.584 -0.003 0.000 1.170 140 A CA 1.277 53.301 52.037 -0.020 0.000 0.636 140 A CB -0.442 18.538 19.000 -0.033 0.000 0.810 140 A HN 0.409 nan 8.150 nan 0.000 0.448 141 R N -0.739 119.763 120.500 0.003 0.000 2.316 141 R HA -0.019 4.321 4.340 -0.000 0.000 0.202 141 R C 1.367 177.677 176.300 0.016 0.000 1.029 141 R CA 1.176 57.283 56.100 0.012 0.000 1.018 141 R CB -0.045 30.262 30.300 0.012 0.000 0.888 141 R HN 0.752 nan 8.270 nan 0.000 0.471 142 R N 0.222 120.731 120.500 0.013 0.000 2.590 142 R HA 0.075 4.415 4.340 -0.000 0.000 0.410 142 R C -0.491 175.816 176.300 0.012 0.000 1.010 142 R CA -0.339 55.771 56.100 0.016 0.000 1.155 142 R CB 0.172 30.483 30.300 0.018 0.000 1.455 142 R HN 0.095 nan 8.270 nan 0.000 0.567 143 Q N 2.226 122.031 119.800 0.009 0.000 2.364 143 Q HA 0.351 4.691 4.340 -0.000 0.000 0.267 143 Q C -2.029 173.981 176.000 0.017 0.000 0.999 143 Q CA -1.624 54.181 55.803 0.002 0.000 0.886 143 Q CB 0.552 29.288 28.738 -0.004 0.000 1.243 143 Q HN 0.033 nan 8.270 nan 0.000 0.415 144 P HA 0.254 nan 4.420 nan 0.000 0.282 144 P C -1.200 176.133 177.300 0.055 0.000 1.259 144 P CA -0.440 62.676 63.100 0.028 0.000 0.826 144 P CB 1.295 32.999 31.700 0.007 0.000 1.064 145 E N 0.212 120.465 120.200 0.088 0.000 2.314 145 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 145 E C -1.012 175.664 176.600 0.126 0.000 0.884 145 E CA -0.580 55.910 56.400 0.149 0.000 0.753 145 E CB 2.338 32.192 29.700 0.255 0.000 1.213 145 E HN 0.425 nan 8.360 nan 0.000 0.432 146 E N 2.050 122.354 120.200 0.174 0.000 2.272 146 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 146 E C -1.386 175.332 176.600 0.196 0.000 0.877 146 E CA -0.652 55.857 56.400 0.182 0.000 0.755 146 E CB 1.553 31.432 29.700 0.298 0.000 1.192 146 E HN 0.243 nan 8.360 nan 0.000 0.422 147 K N 2.765 123.186 120.400 0.036 0.000 2.267 147 K HA 0.596 4.916 4.320 -0.000 0.000 0.246 147 K C -0.484 176.033 176.600 -0.139 0.000 0.954 147 K CA -1.080 55.178 56.287 -0.049 0.000 0.824 147 K CB 1.727 34.185 32.500 -0.070 0.000 1.167 147 K HN 0.233 nan 8.250 nan 0.000 0.431 148 R N 1.317 121.686 120.500 -0.219 0.000 2.855 148 R HA 0.401 4.741 4.340 -0.000 0.000 0.266 148 R C -1.015 175.216 176.300 -0.114 0.000 1.034 148 R CA -0.885 55.051 56.100 -0.274 0.000 0.944 148 R CB 2.001 31.957 30.300 -0.573 0.000 1.219 148 R HN 0.683 nan 8.270 nan 0.000 0.474 149 Q N 0.502 120.256 119.800 -0.077 0.000 2.372 149 Q HA 0.293 4.633 4.340 -0.000 0.000 0.273 149 Q C -1.243 174.749 176.000 -0.014 0.000 1.078 149 Q CA -0.781 55.023 55.803 0.001 0.000 0.806 149 Q CB 2.325 31.071 28.738 0.014 0.000 1.332 149 Q HN 0.480 nan 8.270 nan 0.000 0.435 150 D N 1.426 121.837 120.400 0.018 0.000 2.735 150 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 150 D C -0.886 175.421 176.300 0.011 0.000 1.175 150 D CA 1.017 55.023 54.000 0.011 0.000 0.683 150 D CB -0.756 40.040 40.800 -0.008 0.000 1.008 150 D HN 0.467 nan 8.370 nan 0.000 0.416 151 I N -0.207 120.393 120.570 0.050 0.000 2.562 151 I HA 0.349 4.519 4.170 -0.000 0.000 0.301 151 I C 0.151 176.385 176.117 0.195 0.000 1.003 151 I CA -1.086 60.264 61.300 0.083 0.000 1.127 151 I CB 1.602 39.629 38.000 0.046 0.000 1.304 151 I HN -0.079 nan 8.210 nan 0.000 0.446 152 R N 5.258 125.854 120.500 0.159 0.000 2.294 152 R HA 0.724 5.064 4.340 -0.000 0.000 0.319 152 R C -0.566 175.873 176.300 0.231 0.000 0.984 152 R CA -0.184 55.992 56.100 0.127 0.000 0.861 152 R CB 1.442 31.749 30.300 0.012 0.000 1.104 152 R HN 0.920 nan 8.270 nan 0.000 0.451 153 G N 1.344 110.322 108.800 0.295 0.000 2.428 153 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 153 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 153 G C -1.994 173.098 174.900 0.321 0.000 1.260 153 G CA -0.139 45.073 45.100 0.186 0.000 0.853 153 G HN 0.732 nan 8.290 nan 0.000 0.480 154 A N -0.611 122.217 122.820 0.013 0.000 2.449 154 A HA 0.807 5.127 4.320 -0.000 0.000 0.302 154 A C -1.031 176.566 177.584 0.022 0.000 1.048 154 A CA -0.511 51.649 52.037 0.205 0.000 0.708 154 A CB 1.198 20.322 19.000 0.206 0.000 1.274 154 A HN 0.724 nan 8.150 nan 0.000 0.410 155 I N 2.366 123.011 120.570 0.126 0.000 2.377 155 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 155 I C -0.384 175.691 176.117 -0.071 0.000 0.987 155 I CA -0.893 60.410 61.300 0.005 0.000 1.185 155 I CB 1.892 39.794 38.000 -0.162 0.000 1.341 155 I HN 0.576 nan 8.210 nan 0.000 0.455 156 V N 2.509 122.356 119.914 -0.112 0.000 2.876 156 V HA 1.091 5.211 4.120 -0.000 0.000 0.312 156 V C -0.296 175.635 176.094 -0.271 0.000 1.085 156 V CA -0.232 61.933 62.300 -0.225 0.000 0.945 156 V CB 1.416 33.099 31.823 -0.233 0.000 1.017 156 V HN 0.946 nan 8.190 nan 0.000 0.428 157 G N 1.801 110.338 108.800 -0.438 0.000 2.427 157 G HA2 0.683 4.643 3.960 -0.000 0.000 0.306 157 G HA3 0.683 4.643 3.960 -0.000 0.000 0.306 157 G C -2.130 172.368 174.900 -0.670 0.000 1.280 157 G CA -0.598 44.226 45.100 -0.461 0.000 0.837 157 G HN 0.852 nan 8.290 nan 0.000 0.482 158 F N -0.864 119.231 119.950 0.242 0.000 2.613 158 F HA 0.705 5.232 4.527 0.000 0.000 0.310 158 F C -0.859 175.166 175.800 0.375 0.000 1.085 158 F CA -0.832 57.377 58.000 0.350 0.000 0.945 158 F CB 2.459 41.636 39.000 0.295 0.000 1.298 158 F HN 0.474 nan 8.300 nan 0.000 0.455 159 F N 1.150 121.336 119.950 0.394 0.000 2.436 159 F HA 0.682 5.209 4.527 -0.000 0.000 0.340 159 F C -0.336 175.478 175.800 0.023 0.000 1.113 159 F CA -0.326 57.661 58.000 -0.021 0.000 1.022 159 F CB 1.320 40.149 39.000 -0.285 0.000 1.128 159 F HN 0.374 nan 8.300 nan 0.000 0.466 160 T N 8.083 122.143 114.554 -0.824 0.000 2.779 160 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 160 T C -2.697 171.376 174.700 -1.045 0.000 0.987 160 T CA -1.317 60.303 62.100 -0.800 0.000 0.966 160 T CB 1.467 70.160 68.868 -0.291 0.000 0.933 160 T HN 0.366 nan 8.240 nan 0.000 0.442 161 P HA 0.143 nan 4.420 nan 0.000 0.274 161 P C 0.880 177.917 177.300 -0.439 0.000 1.231 161 P CA -0.235 62.578 63.100 -0.478 0.000 0.790 161 P CB 1.212 32.720 31.700 -0.320 0.000 0.951 162 E N 0.930 120.824 120.200 -0.510 0.000 2.095 162 E HA -0.262 4.088 4.350 -0.000 0.000 0.212 162 E C 1.684 177.808 176.600 -0.793 0.000 1.044 162 E CA 1.490 57.277 56.400 -1.021 0.000 0.857 162 E CB -0.378 29.023 29.700 -0.499 0.000 0.764 162 E HN 0.283 nan 8.360 nan 0.000 0.462 163 L N -0.038 120.945 121.223 -0.399 0.000 2.263 163 L HA -0.144 4.196 4.340 -0.000 0.000 0.216 163 L C 1.469 178.062 176.870 -0.463 0.000 1.111 163 L CA 1.585 56.200 54.840 -0.375 0.000 0.773 163 L CB -0.259 41.597 42.059 -0.338 0.000 0.906 163 L HN 0.159 nan 8.230 nan 0.000 0.439 164 F N -1.584 118.184 119.950 -0.303 0.000 2.693 164 F HA 0.173 4.700 4.527 -0.000 0.000 0.303 164 F C 0.944 176.705 175.800 -0.065 0.000 1.097 164 F CA -0.422 57.465 58.000 -0.189 0.000 1.330 164 F CB -0.490 38.338 39.000 -0.287 0.000 1.067 164 F HN 0.055 nan 8.300 nan 0.000 0.565 165 H N -0.134 118.888 119.070 -0.081 0.000 3.004 165 H HA 0.308 4.864 4.556 0.000 0.000 0.316 165 H C 1.233 176.519 175.328 -0.070 0.000 1.014 165 H CA 0.583 56.581 56.048 -0.085 0.000 1.454 165 H CB 0.492 30.192 29.762 -0.105 0.000 1.472 165 H HN 0.474 nan 8.280 nan 0.000 0.571 166 G N 1.916 110.750 108.800 0.057 0.000 2.659 166 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.202 166 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.202 166 G C 1.172 176.067 174.900 -0.008 0.000 1.186 166 G CA 0.147 45.239 45.100 -0.013 0.000 0.783 166 G HN 0.461 nan 8.290 nan 0.000 0.521 167 V N 1.787 121.736 119.914 0.058 0.000 2.358 167 V HA 0.356 4.476 4.120 -0.000 0.000 0.246 167 V C 2.060 178.250 176.094 0.159 0.000 1.047 167 V CA 2.768 65.141 62.300 0.123 0.000 1.035 167 V CB -0.650 31.343 31.823 0.283 0.000 0.658 167 V HN 1.036 nan 8.190 nan 0.000 0.452 168 G N -0.672 108.249 108.800 0.203 0.000 3.217 168 G HA2 0.540 4.500 3.960 -0.000 0.000 0.213 168 G HA3 0.540 4.500 3.960 -0.000 0.000 0.213 168 G C -0.577 174.413 174.900 0.149 0.000 1.294 168 G CA 0.293 45.549 45.100 0.260 0.000 0.987 168 G HN 0.427 nan 8.290 nan 0.000 0.584 169 S N -1.247 114.533 115.700 0.134 0.000 2.593 169 S HA 0.635 5.105 4.470 -0.000 0.000 0.297 169 S C 0.152 174.606 174.600 -0.244 0.000 1.112 169 S CA -0.002 58.183 58.200 -0.024 0.000 1.043 169 S CB 1.677 64.889 63.200 0.020 0.000 1.054 169 S HN 1.481 nan 8.310 nan 0.000 0.516 170 A N 2.107 124.624 122.820 -0.504 0.000 2.618 170 A HA 0.550 4.870 4.320 -0.000 0.000 0.293 170 A C 1.404 178.645 177.584 -0.572 0.000 1.413 170 A CA 0.402 51.771 52.037 -1.113 0.000 1.074 170 A CB -1.819 16.610 19.000 -0.951 0.000 1.087 170 A HN 2.297 nan 8.150 nan 0.000 0.553 171 G N 1.409 109.870 108.800 -0.565 0.000 2.578 171 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.232 171 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.232 171 G C -0.243 174.340 174.900 -0.528 0.000 1.176 171 G CA -0.202 44.516 45.100 -0.636 0.000 0.968 171 G HN 0.756 nan 8.290 nan 0.000 0.583 172 F N 2.027 121.926 119.950 -0.084 0.000 2.399 172 F HA 0.633 5.160 4.527 0.000 0.000 0.342 172 F C 0.825 176.678 175.800 0.089 0.000 1.106 172 F CA 0.565 58.550 58.000 -0.025 0.000 1.196 172 F CB 1.300 40.037 39.000 -0.437 0.000 1.163 172 F HN 0.622 nan 8.300 nan 0.000 0.547 173 H N 4.687 123.920 119.070 0.271 0.000 3.013 173 H HA 0.612 5.168 4.556 -0.000 0.000 0.326 173 H C -1.215 174.198 175.328 0.142 0.000 0.973 173 H CA -0.839 55.339 56.048 0.216 0.000 1.369 173 H CB 0.858 30.768 29.762 0.247 0.000 1.598 173 H HN 0.648 nan 8.280 nan 0.000 0.518 174 I N 1.310 122.054 120.570 0.289 0.000 2.730 174 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 174 I C -1.201 175.005 176.117 0.147 0.000 1.089 174 I CA -0.910 60.445 61.300 0.091 0.000 1.041 174 I CB 2.866 40.917 38.000 0.086 0.000 1.235 174 I HN 0.569 nan 8.210 nan 0.000 0.423 175 H N 2.936 121.968 119.070 -0.063 0.000 2.731 175 H HA 0.603 5.160 4.556 0.000 0.000 0.368 175 H C -1.777 173.539 175.328 -0.020 0.000 1.168 175 H CA -0.709 55.315 56.048 -0.040 0.000 1.181 175 H CB 3.229 32.971 29.762 -0.033 0.000 1.743 175 H HN 0.613 nan 8.280 nan 0.000 0.547 176 F N 0.824 120.728 119.950 -0.076 0.000 2.577 176 F HA 0.669 5.195 4.527 -0.000 0.000 0.318 176 F C -1.481 174.269 175.800 -0.083 0.000 1.065 176 F CA -0.576 57.331 58.000 -0.155 0.000 0.929 176 F CB 1.700 40.532 39.000 -0.281 0.000 1.237 176 F HN 0.568 nan 8.300 nan 0.000 0.468 177 A N 4.343 126.503 122.820 -1.101 0.000 2.429 177 A HA 0.480 4.800 4.320 -0.000 0.000 0.289 177 A C -1.591 175.297 177.584 -1.159 0.000 1.043 177 A CA -0.737 50.849 52.037 -0.753 0.000 0.722 177 A CB 0.671 19.513 19.000 -0.264 0.000 1.243 177 A HN 0.751 nan 8.150 nan 0.000 0.415 178 D N 1.654 121.563 120.400 -0.818 0.000 2.339 178 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 178 D C 0.012 176.127 176.300 -0.308 0.000 1.115 178 D CA -0.179 53.583 54.000 -0.397 0.000 0.917 178 D CB 0.811 41.632 40.800 0.035 0.000 1.192 178 D HN 0.329 nan 8.370 nan 0.000 0.428 179 D N 0.702 121.035 120.400 -0.112 0.000 2.158 179 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 179 D C 1.374 177.597 176.300 -0.129 0.000 0.995 179 D CA 1.324 55.286 54.000 -0.064 0.000 0.846 179 D CB 0.002 40.832 40.800 0.051 0.000 0.941 179 D HN 0.613 nan 8.370 nan 0.000 0.456 180 E N 0.135 120.250 120.200 -0.142 0.000 2.472 180 E HA -0.050 4.300 4.350 -0.000 0.000 0.200 180 E C -0.085 176.360 176.600 -0.259 0.000 1.046 180 E CA 0.051 56.361 56.400 -0.150 0.000 0.871 180 E CB 0.114 29.745 29.700 -0.114 0.000 0.806 180 E HN 0.153 nan 8.360 nan 0.000 0.533 181 R N -1.312 118.916 120.500 -0.454 0.000 3.333 181 R HA -0.227 4.113 4.340 -0.000 0.000 0.256 181 R C 0.190 175.962 176.300 -0.881 0.000 1.010 181 R CA 0.808 56.464 56.100 -0.740 0.000 0.680 181 R CB -2.539 27.587 30.300 -0.290 0.000 1.102 181 R HN 0.302 nan 8.270 nan 0.000 0.440 182 A N -0.932 121.329 122.820 -0.932 0.000 2.606 182 A HA 0.262 4.581 4.320 -0.000 0.000 0.230 182 A C -0.297 177.097 177.584 -0.316 0.000 1.279 182 A CA 0.100 51.853 52.037 -0.474 0.000 1.010 182 A CB 0.750 19.649 19.000 -0.168 0.000 1.271 182 A HN 0.394 nan 8.150 nan 0.000 0.584 183 Y N -0.814 119.077 120.300 -0.682 0.000 2.513 183 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 183 Y C -0.214 175.642 175.900 -0.074 0.000 1.055 183 Y CA -0.041 57.944 58.100 -0.191 0.000 1.020 183 Y CB 1.252 39.672 38.460 -0.067 0.000 1.301 183 Y HN 0.565 nan 8.280 nan 0.000 0.453 184 G N 1.253 109.700 108.800 -0.589 0.000 2.320 184 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 184 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 184 G C -0.859 173.851 174.900 -0.317 0.000 1.306 184 G CA -0.079 44.832 45.100 -0.315 0.000 0.836 184 G HN 1.723 nan 8.290 nan 0.000 0.517 185 G N -1.724 106.957 108.800 -0.198 0.000 2.351 185 G HA2 0.493 4.453 3.960 -0.000 0.000 0.279 185 G HA3 0.493 4.453 3.960 -0.000 0.000 0.279 185 G C -1.387 173.358 174.900 -0.258 0.000 1.297 185 G CA -0.035 44.917 45.100 -0.246 0.000 0.886 185 G HN 1.595 nan 8.290 nan 0.000 0.493 186 H N -0.092 118.771 119.070 -0.344 0.000 2.800 186 H HA 0.550 5.105 4.556 -0.000 0.000 0.291 186 H C 0.433 175.759 175.328 -0.004 0.000 1.076 186 H CA -0.233 55.713 56.048 -0.170 0.000 1.452 186 H CB 0.889 30.607 29.762 -0.074 0.000 1.461 186 H HN 0.345 nan 8.280 nan 0.000 0.488 187 V N 8.079 127.868 119.914 -0.208 0.000 2.529 187 V HA -0.070 4.050 4.120 -0.000 0.000 0.292 187 V C 1.193 177.216 176.094 -0.118 0.000 1.028 187 V CA 0.420 62.635 62.300 -0.143 0.000 1.074 187 V CB 0.509 32.260 31.823 -0.120 0.000 0.958 187 V HN 0.882 nan 8.190 nan 0.000 0.481 188 L N 2.499 123.663 121.223 -0.098 0.000 2.537 188 L HA 0.427 4.767 4.340 -0.000 0.000 0.224 188 L C 0.379 177.213 176.870 -0.060 0.000 1.065 188 L CA 0.476 55.241 54.840 -0.126 0.000 0.860 188 L CB 0.408 42.203 42.059 -0.439 0.000 1.086 188 L HN 0.721 nan 8.230 nan 0.000 0.482 189 D N -0.950 119.441 120.400 -0.015 0.000 2.683 189 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 189 D C -1.479 174.903 176.300 0.138 0.000 1.238 189 D CA -0.405 53.636 54.000 0.069 0.000 0.759 189 D CB 1.802 42.666 40.800 0.107 0.000 1.349 189 D HN -0.070 nan 8.370 nan 0.000 0.426 190 F N -0.389 119.498 119.950 -0.104 0.000 2.770 190 F HA 0.651 5.178 4.527 -0.001 0.000 0.313 190 F C -1.905 173.892 175.800 -0.006 0.000 1.154 190 F CA -0.917 56.999 58.000 -0.139 0.000 0.923 190 F CB 1.464 40.293 39.000 -0.285 0.000 1.301 190 F HN 0.239 nan 8.300 nan 0.000 0.449 191 E N 2.289 122.591 120.200 0.170 0.000 2.260 191 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 191 E C -1.479 175.283 176.600 0.269 0.000 0.887 191 E CA -1.141 55.307 56.400 0.080 0.000 0.777 191 E CB 2.319 32.066 29.700 0.079 0.000 1.205 191 E HN 0.945 nan 8.360 nan 0.000 0.414 192 V N 2.122 122.159 119.914 0.205 0.000 2.649 192 V HA 0.253 4.372 4.120 -0.000 0.000 0.292 192 V C 0.445 176.503 176.094 -0.061 0.000 1.055 192 V CA -0.100 62.233 62.300 0.055 0.000 1.023 192 V CB 1.631 33.461 31.823 0.011 0.000 0.992 192 V HN 0.865 nan 8.190 nan 0.000 0.480 193 D N 1.705 122.006 120.400 -0.165 0.000 2.584 193 D HA 0.062 4.702 4.640 -0.000 0.000 0.254 193 D C -0.066 176.150 176.300 -0.141 0.000 1.085 193 D CA 0.912 54.840 54.000 -0.120 0.000 0.971 193 D CB 0.684 41.414 40.800 -0.116 0.000 1.103 193 D HN 0.808 nan 8.370 nan 0.000 0.453 194 D N 0.330 120.601 120.400 -0.216 0.000 2.616 194 D HA 0.316 4.956 4.640 -0.000 0.000 0.238 194 D C -0.739 175.398 176.300 -0.273 0.000 1.354 194 D CA -0.404 53.487 54.000 -0.182 0.000 0.970 194 D CB 1.580 42.302 40.800 -0.130 0.000 1.369 194 D HN 0.065 nan 8.370 nan 0.000 0.585 195 V N 0.172 119.947 119.914 -0.230 0.000 3.182 195 V HA 0.779 4.899 4.120 -0.000 0.000 0.308 195 V C -1.150 174.867 176.094 -0.128 0.000 1.240 195 V CA -0.731 61.417 62.300 -0.253 0.000 1.063 195 V CB 1.995 33.606 31.823 -0.353 0.000 1.076 195 V HN 0.193 nan 8.190 nan 0.000 0.446 196 V N 0.911 120.769 119.914 -0.094 0.000 2.540 196 V HA 0.651 4.770 4.120 -0.000 0.000 0.302 196 V C -0.427 175.577 176.094 -0.150 0.000 1.035 196 V CA -0.503 61.746 62.300 -0.085 0.000 0.873 196 V CB 1.783 33.605 31.823 -0.001 0.000 0.992 196 V HN 0.798 nan 8.190 nan 0.000 0.428 197 V N 4.279 123.962 119.914 -0.385 0.000 2.417 197 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 197 V C -0.188 175.626 176.094 -0.467 0.000 1.024 197 V CA -0.586 61.405 62.300 -0.514 0.000 0.861 197 V CB 1.662 32.913 31.823 -0.953 0.000 0.985 197 V HN 0.928 nan 8.190 nan 0.000 0.436 198 E N 4.704 124.835 120.200 -0.115 0.000 2.187 198 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 198 E C -1.187 175.576 176.600 0.272 0.000 0.896 198 E CA -0.516 55.950 56.400 0.111 0.000 0.766 198 E CB 2.595 32.503 29.700 0.346 0.000 1.142 198 E HN 0.545 nan 8.360 nan 0.000 0.408 199 I N 1.801 122.505 120.570 0.224 0.000 2.740 199 I HA 0.335 4.505 4.170 -0.000 0.000 0.303 199 I C -0.594 175.571 176.117 0.080 0.000 1.044 199 I CA -0.813 60.628 61.300 0.235 0.000 1.064 199 I CB 2.203 40.339 38.000 0.226 0.000 1.249 199 I HN 0.387 nan 8.210 nan 0.000 0.433 200 Q N 4.677 124.502 119.800 0.041 0.000 2.263 200 Q HA 0.377 4.717 4.340 -0.000 0.000 0.266 200 Q C -1.711 174.070 176.000 -0.365 0.000 1.002 200 Q CA -0.756 54.911 55.803 -0.228 0.000 0.790 200 Q CB 1.900 30.423 28.738 -0.359 0.000 1.272 200 Q HN 0.587 nan 8.270 nan 0.000 0.435 201 N N 3.566 122.096 118.700 -0.283 0.000 2.455 201 N HA 0.332 5.072 4.740 -0.000 0.000 0.280 201 N C -1.152 174.207 175.510 -0.252 0.000 1.055 201 N CA 0.014 52.945 53.050 -0.197 0.000 0.961 201 N CB 0.704 39.168 38.487 -0.039 0.000 1.121 201 N HN 0.343 nan 8.380 nan 0.000 0.476 202 F N 0.572 120.630 119.950 0.180 0.000 2.404 202 F HA 0.210 4.737 4.527 -0.000 0.000 0.339 202 F C 1.846 177.725 175.800 0.131 0.000 1.105 202 F CA -0.733 57.361 58.000 0.156 0.000 1.087 202 F CB 1.497 40.607 39.000 0.184 0.000 1.143 202 F HN 0.543 nan 8.300 nan 0.000 0.491 203 E N 0.416 120.800 120.200 0.307 0.000 2.307 203 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 203 E C -0.338 176.373 176.600 0.184 0.000 0.975 203 E CA 0.516 57.035 56.400 0.198 0.000 0.878 203 E CB 0.562 30.346 29.700 0.140 0.000 0.845 203 E HN 0.636 nan 8.360 nan 0.000 0.488 204 T N 0.191 114.859 114.554 0.189 0.000 2.886 204 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 204 T C -1.521 173.202 174.700 0.038 0.000 1.012 204 T CA -0.553 61.614 62.100 0.112 0.000 0.982 204 T CB 1.340 70.250 68.868 0.070 0.000 1.018 204 T HN 0.055 nan 8.240 nan 0.000 0.451 205 F N 3.360 123.189 119.950 -0.201 0.000 2.427 205 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 205 F C -0.048 175.569 175.800 -0.304 0.000 1.125 205 F CA -0.893 56.840 58.000 -0.445 0.000 0.989 205 F CB 1.334 39.941 39.000 -0.655 0.000 1.165 205 F HN 0.461 nan 8.300 nan 0.000 0.442 206 Q N 5.355 124.678 119.800 -0.795 0.000 2.398 206 Q HA 0.265 4.605 4.340 -0.000 0.000 0.251 206 Q C -1.138 174.262 176.000 -0.999 0.000 0.999 206 Q CA -0.857 54.572 55.803 -0.623 0.000 0.874 206 Q CB 1.071 29.660 28.738 -0.247 0.000 1.215 206 Q HN 0.712 nan 8.270 nan 0.000 0.470 207 Q N 3.254 122.545 119.800 -0.850 0.000 2.303 207 Q HA 0.166 4.506 4.340 -0.000 0.000 0.257 207 Q C -1.717 173.965 176.000 -0.530 0.000 0.941 207 Q CA -0.256 55.053 55.803 -0.823 0.000 0.931 207 Q CB 0.863 29.275 28.738 -0.544 0.000 1.215 207 Q HN 0.659 nan 8.270 nan 0.000 0.437 208 H N 4.651 123.245 119.070 -0.794 0.000 2.457 208 H HA 0.427 4.983 4.556 -0.000 0.000 0.335 208 H C -1.290 173.668 175.328 -0.617 0.000 1.115 208 H CA -0.618 55.156 56.048 -0.458 0.000 1.219 208 H CB 0.613 30.179 29.762 -0.326 0.000 1.471 208 H HN 0.612 nan 8.280 nan 0.000 0.491 209 F N 4.462 123.948 119.950 -0.774 0.000 2.508 209 F HA 0.292 4.819 4.527 0.000 0.000 0.325 209 F C -1.753 173.633 175.800 -0.690 0.000 1.090 209 F CA -2.239 55.362 58.000 -0.666 0.000 0.945 209 F CB 1.949 40.767 39.000 -0.304 0.000 1.156 209 F HN 0.424 nan 8.300 nan 0.000 0.463 210 P HA 0.034 nan 4.420 nan 0.000 0.237 210 P C 0.770 178.108 177.300 0.063 0.000 1.788 210 P CA 0.084 63.110 63.100 -0.123 0.000 1.061 210 P CB 0.265 31.876 31.700 -0.147 0.000 1.967 211 V N -0.703 119.257 119.914 0.078 0.000 3.026 211 V HA -0.125 3.995 4.120 -0.000 0.000 0.265 211 V C 1.392 177.562 176.094 0.126 0.000 1.121 211 V CA 1.307 63.689 62.300 0.136 0.000 1.142 211 V CB -1.247 30.625 31.823 0.082 0.000 0.730 211 V HN 0.202 nan 8.190 nan 0.000 0.503 212 N N 0.984 119.755 118.700 0.118 0.000 2.299 212 N HA 0.043 4.783 4.740 -0.000 0.000 0.187 212 N C 0.510 176.086 175.510 0.110 0.000 1.099 212 N CA 0.207 53.319 53.050 0.102 0.000 0.867 212 N CB -0.168 38.376 38.487 0.094 0.000 0.974 212 N HN 0.614 nan 8.380 nan 0.000 0.477 213 N N 1.801 120.588 118.700 0.144 0.000 2.408 213 N HA -0.018 4.722 4.740 -0.000 0.000 0.257 213 N C 0.795 176.403 175.510 0.164 0.000 1.064 213 N CA 0.105 53.247 53.050 0.153 0.000 0.952 213 N CB 1.496 40.085 38.487 0.169 0.000 1.093 213 N HN 0.137 nan 8.380 nan 0.000 0.490 214 E N 2.447 122.715 120.200 0.113 0.000 2.110 214 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 214 E C 0.780 177.429 176.600 0.083 0.000 0.988 214 E CA 1.441 57.890 56.400 0.083 0.000 0.804 214 E CB 0.306 30.041 29.700 0.058 0.000 0.745 214 E HN 0.627 nan 8.360 nan 0.000 0.458 215 T N 0.490 115.111 114.554 0.111 0.000 2.746 215 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 215 T C 1.356 176.128 174.700 0.120 0.000 1.039 215 T CA 1.261 63.425 62.100 0.106 0.000 1.142 215 T CB -0.430 68.517 68.868 0.133 0.000 0.866 215 T HN 0.251 nan 8.240 nan 0.000 0.444 216 F N 2.010 121.981 119.950 0.035 0.000 2.075 216 F HA -0.098 4.428 4.527 -0.000 0.000 0.297 216 F C 2.282 178.095 175.800 0.022 0.000 1.113 216 F CA 0.701 58.719 58.000 0.030 0.000 1.218 216 F CB -0.853 38.170 39.000 0.039 0.000 0.984 216 F HN -0.111 nan 8.300 nan 0.000 0.472 217 V N 0.903 120.787 119.914 -0.051 0.000 2.252 217 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 217 V C 2.292 178.279 176.094 -0.179 0.000 1.056 217 V CA 2.615 64.825 62.300 -0.149 0.000 1.022 217 V CB -0.686 31.139 31.823 0.003 0.000 0.641 217 V HN 0.327 nan 8.190 nan 0.000 0.445 218 K N -0.149 120.192 120.400 -0.097 0.000 2.400 218 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 218 K C 0.867 177.409 176.600 -0.097 0.000 1.033 218 K CA 0.419 56.657 56.287 -0.082 0.000 1.021 218 K CB 0.024 32.502 32.500 -0.037 0.000 0.808 218 K HN 0.472 nan 8.250 nan 0.000 0.505 219 A N 2.371 125.119 122.820 -0.121 0.000 2.498 219 A HA 0.011 4.331 4.320 -0.000 0.000 0.239 219 A C -0.134 177.370 177.584 -0.133 0.000 1.068 219 A CA 0.101 52.074 52.037 -0.107 0.000 0.766 219 A CB 0.123 19.074 19.000 -0.083 0.000 1.003 219 A HN 0.140 nan 8.150 nan 0.000 0.497 220 K N 3.707 124.046 120.400 -0.102 0.000 2.296 220 K HA 0.415 4.734 4.320 -0.000 0.000 0.257 220 K C -0.924 175.597 176.600 -0.132 0.000 1.088 220 K CA -0.221 56.006 56.287 -0.101 0.000 0.980 220 K CB -0.070 32.387 32.500 -0.072 0.000 1.430 220 K HN 0.665 nan 8.250 nan 0.000 0.441 221 I N 3.014 123.473 120.570 -0.185 0.000 2.452 221 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 221 I C 0.149 176.011 176.117 -0.425 0.000 1.079 221 I CA -0.229 60.865 61.300 -0.344 0.000 1.387 221 I CB 0.583 38.297 38.000 -0.476 0.000 1.404 221 I HN 0.564 nan 8.210 nan 0.000 0.522 222 D N 5.862 126.034 120.400 -0.380 0.000 2.359 222 D HA 0.186 4.826 4.640 -0.000 0.000 0.230 222 D C -0.185 175.929 176.300 -0.310 0.000 1.118 222 D CA -0.209 53.641 54.000 -0.249 0.000 0.844 222 D CB 0.600 41.326 40.800 -0.124 0.000 1.059 222 D HN 0.316 nan 8.370 nan 0.000 0.493 223 Y N 2.233 122.530 120.300 -0.005 0.000 2.493 223 Y HA 0.179 4.729 4.550 -0.000 0.000 0.275 223 Y C 1.086 176.981 175.900 -0.007 0.000 1.183 223 Y CA -0.388 57.709 58.100 -0.006 0.000 1.258 223 Y CB -0.135 38.322 38.460 -0.005 0.000 1.108 223 Y HN 0.279 nan 8.280 nan 0.000 0.521 224 K N 1.746 122.200 120.400 0.091 0.000 2.466 224 K HA -0.129 4.191 4.320 -0.000 0.000 0.278 224 K C -0.014 176.616 176.600 0.049 0.000 1.048 224 K CA 0.843 57.165 56.287 0.057 0.000 1.088 224 K CB 0.031 32.546 32.500 0.025 0.000 0.884 224 K HN 0.358 nan 8.250 nan 0.000 0.478 225 D N 1.609 122.036 120.400 0.045 0.000 3.077 225 D HA -0.209 4.431 4.640 -0.000 0.000 0.217 225 D C 0.878 177.201 176.300 0.039 0.000 1.162 225 D CA 0.916 54.936 54.000 0.033 0.000 0.943 225 D CB -1.260 39.553 40.800 0.022 0.000 1.122 225 D HN 0.411 nan 8.370 nan 0.000 0.413 226 V N 0.408 120.362 119.914 0.067 0.000 2.392 226 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 226 V C 2.486 178.601 176.094 0.034 0.000 1.059 226 V CA 2.980 65.323 62.300 0.072 0.000 1.051 226 V CB -0.272 31.647 31.823 0.160 0.000 0.658 226 V HN 0.455 nan 8.190 nan 0.000 0.455 227 A N -0.509 122.326 122.820 0.025 0.000 1.902 227 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 227 A C 1.965 179.547 177.584 -0.002 0.000 1.181 227 A CA 1.954 53.994 52.037 0.005 0.000 0.623 227 A CB -0.540 18.465 19.000 0.009 0.000 0.818 227 A HN 0.622 nan 8.150 nan 0.000 0.443 228 E N 0.280 120.484 120.200 0.006 0.000 2.107 228 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 228 E C 1.931 178.531 176.600 0.000 0.000 0.982 228 E CA 1.345 57.748 56.400 0.004 0.000 0.809 228 E CB -0.240 29.465 29.700 0.009 0.000 0.756 228 E HN 0.757 nan 8.360 nan 0.000 0.459 229 E N 0.275 120.477 120.200 0.003 0.000 2.106 229 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 229 E C 2.096 178.687 176.600 -0.014 0.000 0.984 229 E CA 0.757 57.155 56.400 -0.002 0.000 0.806 229 E CB -0.162 29.540 29.700 0.003 0.000 0.750 229 E HN 0.288 nan 8.360 nan 0.000 0.458 230 I N 0.966 121.524 120.570 -0.021 0.000 2.286 230 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 230 I C 2.354 178.445 176.117 -0.044 0.000 1.115 230 I CA 1.175 62.450 61.300 -0.042 0.000 1.392 230 I CB -0.175 37.792 38.000 -0.054 0.000 1.065 230 I HN 0.017 nan 8.210 nan 0.000 0.418 231 R N 0.153 120.633 120.500 -0.033 0.000 2.148 231 R HA -0.129 4.211 4.340 -0.000 0.000 0.223 231 R C 2.151 178.449 176.300 -0.003 0.000 1.088 231 R CA 0.877 56.964 56.100 -0.022 0.000 0.985 231 R CB -0.132 30.158 30.300 -0.016 0.000 0.880 231 R HN 0.415 nan 8.270 nan 0.000 0.451 232 E N 0.428 120.626 120.200 -0.004 0.000 2.140 232 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 232 E C 1.784 178.382 176.600 -0.002 0.000 0.973 232 E CA 0.694 57.096 56.400 0.004 0.000 0.829 232 E CB 0.124 29.827 29.700 0.004 0.000 0.781 232 E HN 0.314 nan 8.360 nan 0.000 0.466 233 A N 1.015 123.824 122.820 -0.019 0.000 1.872 233 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 233 A C 1.191 178.739 177.584 -0.060 0.000 1.187 233 A CA 0.791 52.804 52.037 -0.040 0.000 0.614 233 A CB -0.115 18.853 19.000 -0.054 0.000 0.826 233 A HN 0.215 nan 8.150 nan 0.000 0.442 234 E N 0.000 120.170 120.200 -0.051 0.000 2.725 234 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 234 E CA 0.000 56.403 56.400 0.005 0.000 0.976 234 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440