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_D 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 0.000 175.741 175.510 0.385 0.000 1.280 3 N CA 0.000 53.199 53.050 0.248 0.000 0.885 3 N CB 0.000 38.597 38.487 0.184 0.000 1.341 4 V N 1.655 121.750 119.914 0.302 0.000 2.448 4 V HA 0.510 4.619 4.120 -0.017 0.000 0.295 4 V C -0.682 175.293 176.094 -0.198 0.000 1.025 4 V CA -0.772 61.578 62.300 0.083 0.000 0.859 4 V CB 1.674 33.513 31.823 0.027 0.000 0.988 4 V HN 0.597 nan 8.190 nan 0.000 0.431 5 L N 5.957 126.774 121.223 -0.677 0.000 2.264 5 L HA 0.511 4.841 4.340 -0.017 0.000 0.289 5 L C -0.943 175.577 176.870 -0.584 0.000 1.044 5 L CA -0.136 54.099 54.840 -1.009 0.000 0.807 5 L CB 0.723 41.877 42.059 -1.507 0.000 1.192 5 L HN 0.646 nan 8.230 nan 0.000 0.425 6 Y N 4.529 124.492 120.300 -0.562 0.000 2.330 6 Y HA 0.545 5.085 4.550 -0.017 0.000 0.336 6 Y C -0.437 175.138 175.900 -0.543 0.000 1.036 6 Y CA -0.148 57.632 58.100 -0.532 0.000 1.125 6 Y CB 1.041 39.253 38.460 -0.414 0.000 1.194 6 Y HN 0.761 nan 8.280 nan 0.000 0.469 7 Q N 4.653 123.764 119.800 -1.148 0.000 2.323 7 Q HA 0.262 4.592 4.340 -0.017 0.000 0.271 7 Q C -2.026 173.424 176.000 -0.915 0.000 1.048 7 Q CA -0.999 54.300 55.803 -0.841 0.000 0.792 7 Q CB 1.146 29.558 28.738 -0.543 0.000 1.280 7 Q HN 0.866 nan 8.270 nan 0.000 0.441 8 H N 2.933 121.619 119.070 -0.640 0.000 2.541 8 H HA 0.615 5.160 4.556 -0.018 0.000 0.316 8 H C 0.120 175.316 175.328 -0.219 0.000 1.043 8 H CA 1.148 56.947 56.048 -0.414 0.000 1.232 8 H CB 1.005 30.650 29.762 -0.196 0.000 1.406 8 H HN 0.940 nan 8.280 nan 0.000 0.469 9 G N 3.163 111.522 108.800 -0.734 0.000 2.782 9 G HA2 -0.058 3.892 3.960 -0.017 0.000 0.228 9 G HA3 -0.058 3.892 3.960 -0.017 0.000 0.228 9 G C -0.390 174.420 174.900 -0.150 0.000 1.372 9 G CA -0.305 44.496 45.100 -0.498 0.000 0.862 9 G HN 1.200 nan 8.290 nan 0.000 0.547 10 T N -2.707 111.749 114.554 -0.162 0.000 2.906 10 T HA 0.628 4.968 4.350 -0.017 0.000 0.295 10 T C 1.100 175.321 174.700 -0.798 0.000 1.075 10 T CA 0.192 62.133 62.100 -0.265 0.000 1.005 10 T CB 1.896 70.689 68.868 -0.126 0.000 1.136 10 T HN 1.657 nan 8.240 nan 0.000 0.498 11 L N 2.100 122.719 121.223 -1.007 0.000 2.056 11 L HA 0.247 4.577 4.340 -0.017 0.000 0.207 11 L C 2.500 179.147 176.870 -0.372 0.000 1.078 11 L CA 2.617 56.913 54.840 -0.906 0.000 0.749 11 L CB -1.292 40.490 42.059 -0.461 0.000 0.901 11 L HN 0.998 nan 8.230 nan 0.000 0.433 12 G N -1.804 106.870 108.800 -0.210 0.000 2.446 12 G HA2 -0.278 3.671 3.960 -0.017 0.000 0.217 12 G HA3 -0.278 3.671 3.960 -0.017 0.000 0.217 12 G C 1.462 176.455 174.900 0.155 0.000 1.168 12 G CA 1.286 46.379 45.100 -0.012 0.000 0.771 12 G HN 0.425 nan 8.290 nan 0.000 0.551 13 T N 0.551 115.196 114.554 0.152 0.000 2.867 13 T HA 0.056 4.395 4.350 -0.017 0.000 0.268 13 T C 1.218 175.922 174.700 0.007 0.000 1.057 13 T CA 0.238 62.435 62.100 0.161 0.000 1.136 13 T CB -0.130 68.881 68.868 0.238 0.000 0.874 13 T HN 0.120 nan 8.240 nan 0.000 0.466 17 G N -1.044 107.730 108.800 -0.043 0.000 2.229 17 G HA2 -0.012 3.938 3.960 -0.017 0.000 0.189 17 G HA3 -0.012 3.938 3.960 -0.017 0.000 0.189 17 G C -0.246 174.656 174.900 0.005 0.000 1.000 17 G CA -0.002 45.095 45.100 -0.005 0.000 0.663 17 G HN 0.733 nan 8.290 nan 0.000 0.493 18 L N 2.105 123.323 121.223 -0.009 0.000 2.356 18 L HA 0.521 4.851 4.340 -0.017 0.000 0.282 18 L C 1.429 178.249 176.870 -0.083 0.000 1.132 18 L CA 0.266 55.119 54.840 0.021 0.000 0.923 18 L CB 0.759 42.878 42.059 0.100 0.000 1.278 18 L HN 0.230 nan 8.230 nan 0.000 0.436 19 L N 0.712 121.759 121.223 -0.292 0.000 2.640 19 L HA 0.229 4.558 4.340 -0.017 0.000 0.230 19 L C 0.470 177.136 176.870 -0.340 0.000 1.123 19 L CA -0.287 54.264 54.840 -0.482 0.000 0.900 19 L CB -0.098 41.377 42.059 -0.973 0.000 1.146 19 L HN 0.458 nan 8.230 nan 0.000 0.484 20 E N 1.512 121.658 120.200 -0.090 0.000 2.413 20 E HA 0.202 4.542 4.350 -0.017 0.000 0.263 20 E C 0.683 177.313 176.600 0.050 0.000 1.015 20 E CA 0.225 56.672 56.400 0.079 0.000 0.916 20 E CB 0.496 30.291 29.700 0.159 0.000 0.947 20 E HN 0.179 nan 8.360 nan 0.000 0.440 21 G N 0.856 109.694 108.800 0.062 0.000 2.403 21 G HA2 0.309 4.259 3.960 -0.017 0.000 0.259 21 G HA3 0.309 4.259 3.960 -0.017 0.000 0.259 21 G C 0.421 175.372 174.900 0.084 0.000 1.244 21 G CA -0.123 45.013 45.100 0.059 0.000 0.849 21 G HN 0.596 nan 8.290 nan 0.000 0.532 22 T N -1.858 112.767 114.554 0.119 0.000 3.058 22 T HA 0.620 4.960 4.350 -0.017 0.000 0.278 22 T C 0.449 175.212 174.700 0.104 0.000 0.974 22 T CA 0.538 62.735 62.100 0.161 0.000 0.893 22 T CB 0.475 69.481 68.868 0.230 0.000 1.138 22 T HN 1.253 nan 8.240 nan 0.000 0.529 23 A N 0.551 123.342 122.820 -0.048 0.000 2.572 23 A HA 0.769 5.078 4.320 -0.017 0.000 0.295 23 A C -0.395 177.112 177.584 -0.127 0.000 1.072 23 A CA -0.635 51.257 52.037 -0.242 0.000 0.691 23 A CB 1.560 20.073 19.000 -0.811 0.000 1.291 23 A HN 0.138 nan 8.150 nan 0.000 0.404 24 T N 0.639 115.130 114.554 -0.106 0.000 2.927 24 T HA 0.422 4.761 4.350 -0.017 0.000 0.281 24 T C 1.353 176.026 174.700 -0.045 0.000 0.998 24 T CA -0.648 61.417 62.100 -0.059 0.000 1.019 24 T CB 0.122 68.960 68.868 -0.049 0.000 1.061 24 T HN 0.407 nan 8.240 nan 0.000 0.518 25 I N 3.000 123.567 120.570 -0.006 0.000 2.163 25 I HA -0.164 3.996 4.170 -0.017 0.000 0.243 25 I C 2.247 178.362 176.117 -0.003 0.000 1.085 25 I CA 1.724 63.059 61.300 0.059 0.000 1.347 25 I CB -1.409 36.628 38.000 0.062 0.000 1.044 25 I HN 0.735 nan 8.210 nan 0.000 0.408 26 N N 0.432 119.109 118.700 -0.038 0.000 2.104 26 N HA -0.218 4.511 4.740 -0.017 0.000 0.190 26 N C 1.684 177.129 175.510 -0.108 0.000 1.024 26 N CA 1.228 54.236 53.050 -0.071 0.000 0.853 26 N CB -0.066 38.383 38.487 -0.063 0.000 1.008 26 N HN 0.455 nan 8.380 nan 0.000 0.424 27 E N 0.537 120.674 120.200 -0.105 0.000 2.077 27 E HA -0.142 4.198 4.350 -0.017 0.000 0.193 27 E C 1.842 178.362 176.600 -0.134 0.000 0.989 27 E CA 0.642 56.966 56.400 -0.126 0.000 0.800 27 E CB 0.047 29.673 29.700 -0.123 0.000 0.746 27 E HN 0.260 nan 8.360 nan 0.000 0.452 28 L N 0.611 121.748 121.223 -0.144 0.000 2.093 28 L HA -0.141 4.189 4.340 -0.017 0.000 0.208 28 L C 2.296 178.973 176.870 -0.321 0.000 1.085 28 L CA 1.339 56.061 54.840 -0.197 0.000 0.755 28 L CB -0.752 41.173 42.059 -0.223 0.000 0.904 28 L HN 0.266 nan 8.230 nan 0.000 0.435 29 L N -0.601 120.433 121.223 -0.314 0.000 2.353 29 L HA -0.167 4.162 4.340 -0.017 0.000 0.220 29 L C 2.267 178.977 176.870 -0.268 0.000 1.133 29 L CA 0.544 55.201 54.840 -0.306 0.000 0.798 29 L CB -0.297 41.647 42.059 -0.192 0.000 0.922 29 L HN 0.253 nan 8.230 nan 0.000 0.445 30 E N -0.708 119.311 120.200 -0.301 0.000 2.358 30 E HA -0.126 4.213 4.350 -0.017 0.000 0.195 30 E C 1.198 177.450 176.600 -0.580 0.000 1.010 30 E CA 0.912 57.071 56.400 -0.402 0.000 0.856 30 E CB 0.032 29.461 29.700 -0.451 0.000 0.795 30 E HN 0.625 nan 8.360 nan 0.000 0.504 31 H N -1.245 117.575 119.070 -0.416 0.000 2.652 31 H HA 0.386 4.930 4.556 -0.019 0.000 0.274 31 H C 0.694 175.844 175.328 -0.297 0.000 1.021 31 H CA 0.448 56.212 56.048 -0.474 0.000 1.187 31 H CB 1.257 30.455 29.762 -0.940 0.000 1.505 31 H HN 0.114 nan 8.280 nan 0.000 0.530 32 G N -0.101 108.595 108.800 -0.174 0.000 2.349 32 G HA2 0.110 4.060 3.960 -0.017 0.000 0.294 32 G HA3 0.110 4.060 3.960 -0.017 0.000 0.294 32 G C -1.003 173.825 174.900 -0.121 0.000 1.380 32 G CA -0.619 44.424 45.100 -0.094 0.000 0.811 32 G HN 0.241 nan 8.290 nan 0.000 0.519 33 N N -1.477 117.214 118.700 -0.016 0.000 2.118 33 N HA 0.335 5.065 4.740 -0.017 0.000 0.226 33 N C -0.166 175.388 175.510 0.073 0.000 1.305 33 N CA -0.074 52.979 53.050 0.005 0.000 0.890 33 N CB 1.299 39.807 38.487 0.034 0.000 1.118 33 N HN 0.582 nan 8.380 nan 0.000 0.511 34 L N -0.230 121.057 121.223 0.108 0.000 2.470 34 L HA 0.857 5.186 4.340 -0.017 0.000 0.268 34 L C -0.637 176.366 176.870 0.222 0.000 0.964 34 L CA -0.268 54.636 54.840 0.107 0.000 0.839 34 L CB 1.494 43.527 42.059 -0.044 0.000 1.276 34 L HN 0.259 nan 8.230 nan 0.000 0.403 35 G N 4.276 113.240 108.800 0.272 0.000 2.325 35 G HA2 0.389 4.339 3.960 -0.017 0.000 0.295 35 G HA3 0.389 4.339 3.960 -0.017 0.000 0.295 35 G C -1.916 173.165 174.900 0.303 0.000 1.274 35 G CA -0.162 45.201 45.100 0.438 0.000 0.857 35 G HN 0.957 nan 8.290 nan 0.000 0.499 36 I N -3.143 117.568 120.570 0.234 0.000 2.969 36 I HA 0.987 5.147 4.170 -0.017 0.000 0.307 36 I C -0.087 175.966 176.117 -0.106 0.000 1.149 36 I CA -0.888 60.303 61.300 -0.182 0.000 1.008 36 I CB 1.851 39.406 38.000 -0.742 0.000 1.232 36 I HN 1.767 nan 8.210 nan 0.000 0.435 37 A N 2.016 124.775 122.820 -0.102 0.000 2.552 37 A HA 0.861 5.170 4.320 -0.017 0.000 0.308 37 A C -0.857 176.786 177.584 0.100 0.000 1.114 37 A CA -0.041 51.981 52.037 -0.025 0.000 0.610 37 A CB 1.207 20.200 19.000 -0.011 0.000 1.402 37 A HN 0.974 nan 8.150 nan 0.000 0.563 38 T N -0.950 113.652 114.554 0.080 0.000 2.769 38 T HA 0.628 4.968 4.350 -0.017 0.000 0.306 38 T C -1.370 173.341 174.700 0.019 0.000 1.400 38 T CA -0.406 61.749 62.100 0.091 0.000 1.007 38 T CB 0.858 69.811 68.868 0.140 0.000 1.392 38 T HN 0.789 nan 8.240 nan 0.000 0.500 39 L N 0.940 122.150 121.223 -0.022 0.000 2.421 39 L HA 0.542 4.872 4.340 -0.017 0.000 0.267 39 L C 0.690 177.542 176.870 -0.029 0.000 1.036 39 L CA -1.200 53.596 54.840 -0.073 0.000 0.829 39 L CB 0.972 42.905 42.059 -0.210 0.000 1.437 39 L HN 0.644 nan 8.230 nan 0.000 0.488 40 T N 0.874 115.413 114.554 -0.026 0.000 2.923 40 T HA 0.124 4.464 4.350 -0.017 0.000 0.304 40 T C 0.943 175.631 174.700 -0.019 0.000 1.044 40 T CA 1.276 63.370 62.100 -0.010 0.000 1.141 40 T CB 0.218 69.110 68.868 0.040 0.000 1.023 40 T HN 1.006 nan 8.240 nan 0.000 0.533 41 G N 2.550 111.259 108.800 -0.151 0.000 2.153 41 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.252 41 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.252 41 G C 0.551 175.381 174.900 -0.116 0.000 0.994 41 G CA 0.748 45.727 45.100 -0.202 0.000 0.698 41 G HN 1.666 nan 8.290 nan 0.000 0.521 42 S N -1.174 114.468 115.700 -0.097 0.000 3.614 42 S HA -0.276 4.184 4.470 -0.017 0.000 0.360 42 S C 0.327 174.943 174.600 0.027 0.000 1.023 42 S CA 1.467 59.654 58.200 -0.021 0.000 1.114 42 S CB -1.361 61.818 63.200 -0.035 0.000 0.907 42 S HN 1.575 nan 8.310 nan 0.000 0.470 43 D N 0.985 121.414 120.400 0.049 0.000 2.359 43 D HA 0.504 5.134 4.640 -0.017 0.000 0.250 43 D C 1.102 177.537 176.300 0.225 0.000 1.264 43 D CA 1.859 55.923 54.000 0.108 0.000 0.911 43 D CB -0.021 40.848 40.800 0.115 0.000 1.056 43 D HN 0.987 nan 8.370 nan 0.000 0.499 44 G N 3.711 112.589 108.800 0.131 0.000 2.593 44 G HA2 -0.168 3.781 3.960 -0.017 0.000 0.237 44 G HA3 -0.168 3.781 3.960 -0.017 0.000 0.237 44 G C -0.863 174.087 174.900 0.083 0.000 1.312 44 G CA -0.504 44.645 45.100 0.082 0.000 0.896 44 G HN 0.524 nan 8.290 nan 0.000 0.574 45 E N -0.546 119.656 120.200 0.004 0.000 2.199 45 E HA 0.565 4.905 4.350 -0.017 0.000 0.265 45 E C -0.500 176.128 176.600 0.046 0.000 0.882 45 E CA -0.667 55.725 56.400 -0.014 0.000 0.759 45 E CB 2.080 31.643 29.700 -0.228 0.000 1.148 45 E HN 0.568 nan 8.360 nan 0.000 0.412 46 V N 3.870 123.834 119.914 0.084 0.000 2.472 46 V HA 0.432 4.542 4.120 -0.017 0.000 0.290 46 V C -0.177 175.846 176.094 -0.119 0.000 1.037 46 V CA -0.697 61.537 62.300 -0.109 0.000 0.908 46 V CB 1.164 32.801 31.823 -0.309 0.000 0.985 46 V HN 0.481 nan 8.190 nan 0.000 0.454 47 I N 5.045 125.497 120.570 -0.196 0.000 2.439 47 I HA 0.441 4.601 4.170 -0.017 0.000 0.285 47 I C -0.837 175.190 176.117 -0.150 0.000 1.021 47 I CA -0.048 61.205 61.300 -0.078 0.000 1.091 47 I CB 1.423 39.479 38.000 0.094 0.000 1.242 47 I HN 0.300 nan 8.210 nan 0.000 0.439 48 F N 7.206 127.187 119.950 0.052 0.000 2.391 48 F HA 0.615 5.134 4.527 -0.013 0.000 0.359 48 F C -0.240 175.574 175.800 0.023 0.000 1.122 48 F CA -0.685 57.319 58.000 0.008 0.000 1.120 48 F CB 1.189 40.188 39.000 -0.003 0.000 1.142 48 F HN 0.231 nan 8.300 nan 0.000 0.483 49 L N 4.498 125.856 121.223 0.225 0.000 2.438 49 L HA 0.483 4.813 4.340 -0.017 0.000 0.270 49 L C -0.483 176.466 176.870 0.132 0.000 0.972 49 L CA -0.492 54.443 54.840 0.159 0.000 0.831 49 L CB 1.376 43.551 42.059 0.194 0.000 1.273 49 L HN 0.580 nan 8.230 nan 0.000 0.405 50 D N 4.516 124.953 120.400 0.063 0.000 2.701 50 D HA -0.195 4.435 4.640 -0.017 0.000 0.235 50 D C 1.106 177.433 176.300 0.044 0.000 1.155 50 D CA 1.622 55.649 54.000 0.046 0.000 0.649 50 D CB -1.090 39.728 40.800 0.030 0.000 1.050 50 D HN 1.346 nan 8.370 nan 0.000 0.425 51 G N -0.896 107.929 108.800 0.043 0.000 2.179 51 G HA2 -0.360 3.589 3.960 -0.017 0.000 0.260 51 G HA3 -0.360 3.589 3.960 -0.017 0.000 0.260 51 G C 0.324 175.216 174.900 -0.013 0.000 0.977 51 G CA 0.843 45.948 45.100 0.008 0.000 0.641 51 G HN 0.511 nan 8.290 nan 0.000 0.533 52 K N 0.084 120.466 120.400 -0.029 0.000 2.221 52 K HA 0.769 5.079 4.320 -0.017 0.000 0.243 52 K C -0.193 176.242 176.600 -0.274 0.000 0.968 52 K CA -0.149 56.017 56.287 -0.201 0.000 0.846 52 K CB 2.131 34.432 32.500 -0.332 0.000 1.141 52 K HN 0.521 nan 8.250 nan 0.000 0.434 53 A N 2.401 124.996 122.820 -0.376 0.000 2.304 53 A HA 0.561 4.870 4.320 -0.017 0.000 0.314 53 A C -1.527 175.728 177.584 -0.549 0.000 1.187 53 A CA -0.544 51.314 52.037 -0.298 0.000 0.810 53 A CB 0.187 19.185 19.000 -0.002 0.000 1.183 53 A HN 0.586 nan 8.150 nan 0.000 0.487 54 Y N 0.748 120.942 120.300 -0.177 0.000 2.487 54 Y HA 0.556 5.095 4.550 -0.019 0.000 0.337 54 Y C 0.412 176.090 175.900 -0.370 0.000 1.076 54 Y CA -0.527 57.394 58.100 -0.299 0.000 1.115 54 Y CB 1.641 39.908 38.460 -0.321 0.000 1.235 54 Y HN 0.741 nan 8.280 nan 0.000 0.468 55 H N 1.105 119.909 119.070 -0.444 0.000 2.744 55 H HA 0.770 5.316 4.556 -0.018 0.000 0.339 55 H C -1.706 173.323 175.328 -0.498 0.000 1.004 55 H CA -0.840 54.978 56.048 -0.383 0.000 1.257 55 H CB 1.318 30.948 29.762 -0.220 0.000 1.552 55 H HN 0.873 nan 8.280 nan 0.000 0.522 56 A N 4.902 127.298 122.820 -0.707 0.000 2.303 56 A HA 0.338 4.647 4.320 -0.017 0.000 0.320 56 A C -0.452 176.801 177.584 -0.551 0.000 1.192 56 A CA -0.877 50.860 52.037 -0.499 0.000 0.821 56 A CB 0.692 19.587 19.000 -0.176 0.000 1.188 56 A HN 0.878 nan 8.150 nan 0.000 0.492 57 N N 0.780 119.222 118.700 -0.429 0.000 2.592 57 N HA 0.219 4.949 4.740 -0.017 0.000 0.292 57 N C 0.579 175.984 175.510 -0.175 0.000 1.260 57 N CA -0.259 52.608 53.050 -0.304 0.000 0.910 57 N CB 0.327 38.686 38.487 -0.214 0.000 1.257 57 N HN 0.641 nan 8.380 nan 0.000 0.569 58 E N -1.509 118.548 120.200 -0.239 0.000 2.401 58 E HA -0.204 4.136 4.350 -0.017 0.000 0.199 58 E C -0.085 176.330 176.600 -0.308 0.000 1.023 58 E CA 1.038 57.266 56.400 -0.286 0.000 0.859 58 E CB -0.485 28.992 29.700 -0.371 0.000 0.780 58 E HN 0.541 nan 8.360 nan 0.000 0.523 59 H N 0.936 120.015 119.070 0.015 0.000 2.519 59 H HA 0.279 4.824 4.556 -0.017 0.000 0.289 59 H C 0.037 175.389 175.328 0.039 0.000 1.040 59 H CA 0.179 56.244 56.048 0.029 0.000 1.165 59 H CB 0.393 30.172 29.762 0.029 0.000 1.462 59 H HN 0.165 nan 8.280 nan 0.000 0.555 60 K N 0.582 121.043 120.400 0.101 0.000 3.341 60 K HA -0.172 4.138 4.320 -0.017 0.000 0.305 60 K C -0.360 176.322 176.600 0.137 0.000 1.270 60 K CA 0.608 56.967 56.287 0.120 0.000 0.897 60 K CB -0.976 31.599 32.500 0.125 0.000 1.264 60 K HN 0.505 nan 8.250 nan 0.000 0.468 61 E N 0.063 120.331 120.200 0.114 0.000 2.301 61 E HA 0.413 4.752 4.350 -0.017 0.000 0.275 61 E C -0.731 175.937 176.600 0.113 0.000 1.030 61 E CA -0.407 56.063 56.400 0.117 0.000 0.852 61 E CB 0.714 30.473 29.700 0.098 0.000 1.060 61 E HN 0.154 nan 8.360 nan 0.000 0.401 62 F N 4.491 124.444 119.950 0.006 0.000 2.617 62 F HA 0.428 4.944 4.527 -0.019 0.000 0.325 62 F C -1.077 174.752 175.800 0.049 0.000 1.179 62 F CA -0.638 57.359 58.000 -0.005 0.000 0.965 62 F CB 0.705 39.696 39.000 -0.015 0.000 1.232 62 F HN 0.379 nan 8.300 nan 0.000 0.461 63 I N 1.458 121.998 120.570 -0.051 0.000 3.095 63 I HA 0.526 4.686 4.170 -0.017 0.000 0.310 63 I C -1.486 174.688 176.117 0.094 0.000 1.196 63 I CA -1.059 60.311 61.300 0.117 0.000 0.985 63 I CB 2.165 40.223 38.000 0.096 0.000 1.250 63 I HN 0.558 nan 8.210 nan 0.000 0.446 64 E N 3.367 123.675 120.200 0.180 0.000 2.259 64 E HA 0.423 4.762 4.350 -0.017 0.000 0.281 64 E C -1.087 175.501 176.600 -0.021 0.000 1.027 64 E CA -0.665 55.771 56.400 0.060 0.000 0.838 64 E CB 1.197 30.931 29.700 0.057 0.000 1.066 64 E HN 0.568 nan 8.360 nan 0.000 0.401 65 L N 4.624 125.794 121.223 -0.089 0.000 2.467 65 L HA 0.065 4.395 4.340 -0.017 0.000 0.270 65 L C 1.722 178.560 176.870 -0.053 0.000 1.205 65 L CA 0.223 55.023 54.840 -0.068 0.000 0.828 65 L CB 0.479 42.480 42.059 -0.096 0.000 1.101 65 L HN 0.708 nan 8.230 nan 0.000 0.479 66 K N 0.985 121.363 120.400 -0.036 0.000 2.167 66 K HA -0.025 4.284 4.320 -0.017 0.000 0.203 66 K C 1.162 177.742 176.600 -0.032 0.000 1.052 66 K CA 1.212 57.482 56.287 -0.027 0.000 0.956 66 K CB 0.080 32.569 32.500 -0.018 0.000 0.735 66 K HN 0.945 nan 8.250 nan 0.000 0.451 67 G N 0.928 109.707 108.800 -0.035 0.000 2.380 67 G HA2 -0.199 3.750 3.960 -0.017 0.000 0.197 67 G HA3 -0.199 3.750 3.960 -0.017 0.000 0.197 67 G C 0.422 175.304 174.900 -0.030 0.000 1.001 67 G CA 0.353 45.435 45.100 -0.031 0.000 0.668 67 G HN 0.519 nan 8.290 nan 0.000 0.483 68 D N 1.161 121.543 120.400 -0.030 0.000 2.339 68 D HA 0.207 4.836 4.640 -0.017 0.000 0.217 68 D C 0.535 176.818 176.300 -0.029 0.000 1.050 68 D CA 0.233 54.217 54.000 -0.027 0.000 0.856 68 D CB -0.000 40.788 40.800 -0.020 0.000 0.922 68 D HN 0.428 nan 8.370 nan 0.000 0.518 69 E N 1.026 121.201 120.200 -0.041 0.000 2.398 69 E HA 0.198 4.537 4.350 -0.017 0.000 0.263 69 E C -0.027 176.547 176.600 -0.044 0.000 1.046 69 E CA 0.180 56.547 56.400 -0.055 0.000 0.908 69 E CB 0.917 30.555 29.700 -0.102 0.000 0.963 69 E HN 0.094 nan 8.360 nan 0.000 0.431 70 K N 0.876 121.255 120.400 -0.035 0.000 2.123 70 K HA 0.548 4.858 4.320 -0.017 0.000 0.259 70 K C -0.781 175.811 176.600 -0.014 0.000 0.960 70 K CA -0.987 55.289 56.287 -0.018 0.000 0.872 70 K CB 1.626 34.128 32.500 0.004 0.000 1.079 70 K HN 0.380 nan 8.250 nan 0.000 0.440 71 V N -0.639 119.280 119.914 0.007 0.000 2.680 71 V HA 0.446 4.555 4.120 -0.017 0.000 0.309 71 V C -2.353 173.803 176.094 0.104 0.000 1.052 71 V CA -1.867 60.457 62.300 0.041 0.000 0.908 71 V CB 1.986 33.843 31.823 0.057 0.000 1.001 71 V HN 0.674 nan 8.190 nan 0.000 0.431 72 P HA 0.154 nan 4.420 nan 0.000 0.238 72 P C -0.499 176.920 177.300 0.200 0.000 1.183 72 P CA 0.751 63.922 63.100 0.118 0.000 0.813 72 P CB 0.318 32.042 31.700 0.039 0.000 0.944 73 Y N 0.303 120.641 120.300 0.063 0.000 2.480 73 Y HA 0.573 5.114 4.550 -0.015 0.000 0.329 73 Y C -2.039 173.915 175.900 0.091 0.000 1.127 73 Y CA -1.362 56.761 58.100 0.038 0.000 1.037 73 Y CB 1.357 39.823 38.460 0.010 0.000 1.320 73 Y HN 0.078 nan 8.280 nan 0.000 0.446 74 A N 2.848 125.390 122.820 -0.463 0.000 2.605 74 A HA 0.820 5.129 4.320 -0.017 0.000 0.294 74 A C -1.672 175.640 177.584 -0.454 0.000 1.062 74 A CA -0.572 51.240 52.037 -0.375 0.000 0.682 74 A CB 1.434 20.456 19.000 0.037 0.000 1.278 74 A HN 0.715 nan 8.150 nan 0.000 0.410 75 S N 0.514 116.029 115.700 -0.307 0.000 2.594 75 S HA 0.797 5.257 4.470 -0.017 0.000 0.296 75 S C -0.834 173.726 174.600 -0.067 0.000 1.124 75 S CA -0.336 57.645 58.200 -0.366 0.000 1.011 75 S CB 1.229 64.089 63.200 -0.567 0.000 1.016 75 S HN 0.852 nan 8.310 nan 0.000 0.485 76 I N 1.572 122.078 120.570 -0.106 0.000 3.004 76 I HA 0.697 4.857 4.170 -0.017 0.000 0.305 76 I C -1.191 174.991 176.117 0.108 0.000 1.312 76 I CA -0.021 61.341 61.300 0.103 0.000 0.992 76 I CB 2.527 40.421 38.000 -0.175 0.000 1.282 76 I HN 0.648 nan 8.210 nan 0.000 0.449 77 T N 2.594 117.299 114.554 0.252 0.000 2.889 77 T HA 0.324 4.664 4.350 -0.017 0.000 0.315 77 T C -1.423 173.429 174.700 0.254 0.000 1.291 77 T CA -0.586 61.682 62.100 0.280 0.000 1.028 77 T CB 1.350 70.572 68.868 0.589 0.000 1.235 77 T HN 0.580 nan 8.240 nan 0.000 0.491 78 N N 3.008 121.832 118.700 0.206 0.000 2.555 78 N HA 0.222 4.951 4.740 -0.017 0.000 0.244 78 N C -0.832 174.819 175.510 0.236 0.000 1.114 78 N CA -0.552 52.591 53.050 0.155 0.000 0.963 78 N CB -0.630 37.901 38.487 0.073 0.000 1.276 78 N HN 0.473 nan 8.380 nan 0.000 0.510 79 F N 3.000 123.021 119.950 0.119 0.000 2.578 79 F HA 0.211 4.746 4.527 0.013 0.000 0.381 79 F C 0.289 176.127 175.800 0.063 0.000 1.069 79 F CA 0.136 58.204 58.000 0.113 0.000 1.231 79 F CB 0.558 39.611 39.000 0.088 0.000 1.086 79 F HN 0.322 nan 8.300 nan 0.000 0.564 80 K N 5.495 125.518 120.400 -0.628 0.000 2.716 80 K HA 0.587 4.896 4.320 -0.017 0.000 0.249 80 K C -1.183 175.001 176.600 -0.694 0.000 1.004 80 K CA -0.353 55.641 56.287 -0.487 0.000 0.968 80 K CB 1.004 33.381 32.500 -0.206 0.000 1.214 80 K HN 0.619 nan 8.250 nan 0.000 0.476 81 A N 2.281 124.666 122.820 -0.726 0.000 2.511 81 A HA 0.309 4.618 4.320 -0.017 0.000 0.242 81 A C 0.864 178.316 177.584 -0.220 0.000 1.069 81 A CA 0.614 52.373 52.037 -0.463 0.000 0.763 81 A CB 0.120 19.007 19.000 -0.188 0.000 1.001 81 A HN 0.945 nan 8.150 nan 0.000 0.498 82 S N 0.710 116.322 115.700 -0.147 0.000 2.506 82 S HA 0.258 4.718 4.470 -0.017 0.000 0.219 82 S C 0.375 174.970 174.600 -0.008 0.000 1.031 82 S CA 0.322 58.477 58.200 -0.075 0.000 0.911 82 S CB -0.048 63.106 63.200 -0.077 0.000 0.812 82 S HN 0.740 nan 8.310 nan 0.000 0.497 83 K N 1.200 121.621 120.400 0.035 0.000 2.482 83 K HA 0.586 4.896 4.320 -0.017 0.000 0.251 83 K C -1.714 174.998 176.600 0.188 0.000 0.936 83 K CA -0.103 56.260 56.287 0.126 0.000 0.791 83 K CB 2.076 34.675 32.500 0.166 0.000 1.213 83 K HN 0.046 nan 8.250 nan 0.000 0.428 84 T N 4.232 118.909 114.554 0.205 0.000 2.861 84 T HA 0.726 5.066 4.350 -0.017 0.000 0.287 84 T C -1.425 173.439 174.700 0.275 0.000 1.003 84 T CA -0.616 61.573 62.100 0.148 0.000 0.977 84 T CB 0.391 69.305 68.868 0.078 0.000 0.996 84 T HN 0.499 nan 8.240 nan 0.000 0.448 85 F N 0.980 120.961 119.950 0.052 0.000 2.688 85 F HA 0.727 5.241 4.527 -0.021 0.000 0.308 85 F C -3.263 172.559 175.800 0.037 0.000 1.117 85 F CA -2.305 55.718 58.000 0.039 0.000 0.976 85 F CB 0.936 39.956 39.000 0.034 0.000 1.291 85 F HN 0.270 nan 8.300 nan 0.000 0.439 86 P HA 0.611 nan 4.420 nan 0.000 0.282 86 P C -1.420 175.950 177.300 0.118 0.000 1.259 86 P CA -0.413 62.716 63.100 0.048 0.000 0.826 86 P CB 2.703 34.430 31.700 0.045 0.000 1.064 87 L N 1.060 122.302 121.223 0.032 0.000 2.466 87 L HA 0.467 4.796 4.340 -0.017 0.000 0.258 87 L C -0.320 176.540 176.870 -0.016 0.000 0.973 87 L CA -0.690 54.182 54.840 0.054 0.000 0.826 87 L CB 2.582 44.689 42.059 0.080 0.000 1.372 87 L HN 0.487 nan 8.230 nan 0.000 0.409 88 Q N 1.322 121.116 119.800 -0.010 0.000 2.340 88 Q HA 0.490 4.819 4.340 -0.017 0.000 0.276 88 Q C -1.412 174.568 176.000 -0.033 0.000 1.048 88 Q CA -0.989 54.789 55.803 -0.042 0.000 0.832 88 Q CB 2.223 30.937 28.738 -0.040 0.000 1.373 88 Q HN 0.520 nan 8.270 nan 0.000 0.409 89 Q N 1.289 121.060 119.800 -0.049 0.000 2.447 89 Q HA -0.172 4.157 4.340 -0.017 0.000 0.348 89 Q C -1.276 174.705 176.000 -0.031 0.000 1.421 89 Q CA 0.688 56.468 55.803 -0.038 0.000 0.978 89 Q CB -1.498 27.221 28.738 -0.032 0.000 1.191 89 Q HN 0.576 nan 8.270 nan 0.000 0.371 90 L N 0.128 121.328 121.223 -0.038 0.000 2.422 90 L HA 0.543 4.873 4.340 -0.017 0.000 0.264 90 L C 0.596 177.396 176.870 -0.117 0.000 0.984 90 L CA -0.873 53.933 54.840 -0.057 0.000 0.819 90 L CB 2.063 44.101 42.059 -0.036 0.000 1.330 90 L HN 0.339 nan 8.230 nan 0.000 0.410 91 S N 0.331 115.937 115.700 -0.157 0.000 2.624 91 S HA 0.094 4.554 4.470 -0.017 0.000 0.263 91 S C 0.777 175.074 174.600 -0.504 0.000 1.287 91 S CA -0.230 57.810 58.200 -0.266 0.000 0.990 91 S CB 1.409 64.493 63.200 -0.193 0.000 0.950 91 S HN 0.806 nan 8.310 nan 0.000 0.561 92 Q N 0.438 119.746 119.800 -0.821 0.000 2.077 92 Q HA -0.256 4.074 4.340 -0.017 0.000 0.206 92 Q C 1.102 176.559 176.000 -0.905 0.000 0.989 92 Q CA 2.346 57.344 55.803 -1.342 0.000 0.853 92 Q CB -0.416 27.577 28.738 -1.243 0.000 0.907 92 Q HN 0.824 nan 8.270 nan 0.000 0.418 93 D N 0.360 120.483 120.400 -0.462 0.000 2.144 93 D HA -0.144 4.486 4.640 -0.017 0.000 0.199 93 D C 1.470 177.731 176.300 -0.066 0.000 0.984 93 D CA 1.240 55.141 54.000 -0.164 0.000 0.834 93 D CB -0.247 40.522 40.800 -0.053 0.000 0.955 93 D HN 0.359 nan 8.370 nan 0.000 0.465 94 D N -0.018 120.315 120.400 -0.111 0.000 2.183 94 D HA -0.069 4.561 4.640 -0.017 0.000 0.203 94 D C 2.264 178.564 176.300 0.001 0.000 0.969 94 D CA 0.215 54.194 54.000 -0.034 0.000 0.842 94 D CB 0.000 40.773 40.800 -0.045 0.000 0.957 94 D HN 0.068 nan 8.370 nan 0.000 0.484 95 V N 0.905 120.772 119.914 -0.078 0.000 2.358 95 V HA -0.202 3.907 4.120 -0.017 0.000 0.246 95 V C 2.171 178.373 176.094 0.179 0.000 1.047 95 V CA 1.081 63.400 62.300 0.033 0.000 1.035 95 V CB -0.433 31.383 31.823 -0.012 0.000 0.658 95 V HN 0.063 nan 8.190 nan 0.000 0.452 96 F N 0.937 120.858 119.950 -0.049 0.000 2.171 96 F HA -0.105 4.411 4.527 -0.017 0.000 0.300 96 F C 2.465 178.338 175.800 0.122 0.000 1.090 96 F CA 0.934 58.888 58.000 -0.078 0.000 1.293 96 F CB -1.479 37.523 39.000 0.004 0.000 1.013 96 F HN 0.146 nan 8.300 nan 0.000 0.486 97 A N -0.386 122.607 122.820 0.288 0.000 1.933 97 A HA -0.185 4.124 4.320 -0.017 0.000 0.218 97 A C 2.237 179.909 177.584 0.147 0.000 1.175 97 A CA 1.285 53.437 52.037 0.192 0.000 0.628 97 A CB -0.547 18.526 19.000 0.122 0.000 0.814 97 A HN 0.280 nan 8.150 nan 0.000 0.444 98 Q N -0.186 119.704 119.800 0.150 0.000 2.046 98 Q HA -0.103 4.227 4.340 -0.017 0.000 0.200 98 Q C 2.194 178.285 176.000 0.150 0.000 0.975 98 Q CA 1.486 57.361 55.803 0.119 0.000 0.836 98 Q CB -0.496 28.352 28.738 0.184 0.000 0.896 98 Q HN 0.774 nan 8.270 nan 0.000 0.428 99 I N 0.931 121.674 120.570 0.289 0.000 2.208 99 I HA -0.306 3.854 4.170 -0.017 0.000 0.245 99 I C 2.266 178.507 176.117 0.208 0.000 1.097 99 I CA 1.306 62.814 61.300 0.348 0.000 1.363 99 I CB -0.279 37.941 38.000 0.367 0.000 1.051 99 I HN 0.168 nan 8.210 nan 0.000 0.413 100 K N 0.394 120.904 120.400 0.183 0.000 2.209 100 K HA -0.179 4.131 4.320 -0.017 0.000 0.204 100 K C 1.742 178.324 176.600 -0.029 0.000 1.048 100 K CA 1.394 57.681 56.287 -0.001 0.000 0.940 100 K CB -0.248 32.265 32.500 0.022 0.000 0.729 100 K HN 0.268 nan 8.250 nan 0.000 0.451 101 N N 0.363 119.062 118.700 -0.002 0.000 2.300 101 N HA -0.065 4.664 4.740 -0.017 0.000 0.179 101 N C 0.358 175.815 175.510 -0.088 0.000 1.016 101 N CA 0.802 53.823 53.050 -0.048 0.000 0.876 101 N CB 0.325 38.778 38.487 -0.058 0.000 0.979 101 N HN 0.099 nan 8.380 nan 0.000 0.432 105 S N -0.532 115.148 115.700 -0.033 0.000 2.542 105 S HA 0.381 4.840 4.470 -0.017 0.000 0.276 105 S C 0.022 174.585 174.600 -0.061 0.000 1.148 105 S CA 0.171 58.351 58.200 -0.033 0.000 0.886 105 S CB 1.141 64.345 63.200 0.007 0.000 1.109 105 S HN 0.409 nan 8.310 nan 0.000 0.458 106 E N 2.266 122.427 120.200 -0.065 0.000 2.482 106 E HA 0.050 4.390 4.350 -0.017 0.000 0.196 106 E C 0.363 177.055 176.600 0.153 0.000 1.047 106 E CA 0.312 56.700 56.400 -0.021 0.000 0.869 106 E CB -0.215 29.478 29.700 -0.012 0.000 0.836 106 E HN 0.472 nan 8.360 nan 0.000 0.520 107 N N 0.721 119.463 118.700 0.069 0.000 2.322 107 N HA 0.181 4.911 4.740 -0.017 0.000 0.194 107 N C -0.190 175.337 175.510 0.028 0.000 1.126 107 N CA 0.310 53.393 53.050 0.055 0.000 0.845 107 N CB 0.683 39.200 38.487 0.050 0.000 0.976 107 N HN 0.214 nan 8.380 nan 0.000 0.475 108 L N -0.388 120.861 121.223 0.044 0.000 2.301 108 L HA 0.489 4.818 4.340 -0.017 0.000 0.264 108 L C -0.339 176.572 176.870 0.068 0.000 1.016 108 L CA -0.993 53.879 54.840 0.054 0.000 0.821 108 L CB 1.312 43.441 42.059 0.117 0.000 1.346 108 L HN -0.194 nan 8.230 nan 0.000 0.429 109 F N 0.427 120.444 119.950 0.112 0.000 2.389 109 F HA 0.441 4.957 4.527 -0.018 0.000 0.337 109 F C 0.635 176.718 175.800 0.472 0.000 1.112 109 F CA 0.220 58.355 58.000 0.225 0.000 1.192 109 F CB 1.654 40.708 39.000 0.091 0.000 1.185 109 F HN 0.460 nan 8.300 nan 0.000 0.552 110 S N 1.111 117.257 115.700 0.743 0.000 2.570 110 S HA 0.895 5.355 4.470 -0.017 0.000 0.270 110 S C -1.207 173.799 174.600 0.677 0.000 1.149 110 S CA -0.985 57.484 58.200 0.448 0.000 0.837 110 S CB 1.478 64.814 63.200 0.227 0.000 1.124 110 S HN 0.890 nan 8.310 nan 0.000 0.465 111 A N 0.922 124.021 122.820 0.464 0.000 2.340 111 A HA 0.940 5.250 4.320 -0.017 0.000 0.331 111 A C -0.148 177.642 177.584 0.342 0.000 1.140 111 A CA -0.596 51.749 52.037 0.513 0.000 0.801 111 A CB 1.244 20.684 19.000 0.733 0.000 1.234 111 A HN 2.067 nan 8.150 nan 0.000 0.469 112 V N -1.001 118.983 119.914 0.116 0.000 3.007 112 V HA 0.855 4.965 4.120 -0.017 0.000 0.311 112 V C -0.762 175.236 176.094 -0.160 0.000 1.120 112 V CA -0.862 61.498 62.300 0.099 0.000 0.980 112 V CB 1.791 33.727 31.823 0.189 0.000 1.033 112 V HN 0.991 nan 8.190 nan 0.000 0.429 113 K N 3.211 123.537 120.400 -0.123 0.000 2.541 113 K HA 0.707 5.017 4.320 -0.017 0.000 0.250 113 K C -1.841 174.745 176.600 -0.023 0.000 0.950 113 K CA -0.703 55.473 56.287 -0.186 0.000 0.805 113 K CB 1.950 34.233 32.500 -0.361 0.000 1.166 113 K HN 0.881 nan 8.250 nan 0.000 0.430 114 I N 5.169 125.762 120.570 0.038 0.000 2.420 114 I HA 0.251 4.410 4.170 -0.017 0.000 0.282 114 I C -1.227 175.031 176.117 0.235 0.000 1.019 114 I CA -1.016 60.341 61.300 0.095 0.000 1.130 114 I CB 0.990 39.057 38.000 0.113 0.000 1.262 114 I HN 0.559 nan 8.210 nan 0.000 0.454 115 Y N 6.296 126.616 120.300 0.032 0.000 2.393 115 Y HA 0.860 5.401 4.550 -0.015 0.000 0.341 115 Y C 0.207 176.090 175.900 -0.029 0.000 0.988 115 Y CA -0.215 57.922 58.100 0.062 0.000 1.078 115 Y CB 1.755 40.227 38.460 0.021 0.000 1.203 115 Y HN 0.695 nan 8.280 nan 0.000 0.453 116 G N 2.215 110.444 108.800 -0.951 0.000 2.347 116 G HA2 0.221 4.170 3.960 -0.017 0.000 0.224 116 G HA3 0.221 4.170 3.960 -0.017 0.000 0.224 116 G C -1.146 173.435 174.900 -0.531 0.000 1.318 116 G CA -0.364 44.228 45.100 -0.847 0.000 1.016 116 G HN 0.951 nan 8.290 nan 0.000 0.469 117 T N -1.140 113.132 114.554 -0.469 0.000 2.837 117 T HA 0.731 5.071 4.350 -0.017 0.000 0.285 117 T C -0.910 173.529 174.700 -0.436 0.000 0.984 117 T CA -0.381 61.556 62.100 -0.271 0.000 1.049 117 T CB 1.419 70.180 68.868 -0.178 0.000 0.947 117 T HN 0.545 nan 8.240 nan 0.000 0.472 118 F N 1.315 121.223 119.950 -0.071 0.000 2.493 118 F HA 0.474 4.990 4.527 -0.019 0.000 0.329 118 F C 1.529 177.262 175.800 -0.110 0.000 1.126 118 F CA -1.162 56.801 58.000 -0.062 0.000 0.937 118 F CB 2.157 41.110 39.000 -0.079 0.000 1.146 118 F HN 0.561 nan 8.300 nan 0.000 0.442 119 K N 1.206 121.608 120.400 0.003 0.000 2.097 119 K HA -0.047 4.262 4.320 -0.017 0.000 0.206 119 K C 0.260 176.599 176.600 -0.434 0.000 1.049 119 K CA 1.158 57.310 56.287 -0.225 0.000 0.933 119 K CB 0.012 32.371 32.500 -0.236 0.000 0.717 119 K HN 0.536 nan 8.250 nan 0.000 0.442 123 V N 4.680 124.722 119.914 0.214 0.000 3.074 123 V HA 0.735 4.844 4.120 -0.017 0.000 0.314 123 V C -0.951 175.183 176.094 0.066 0.000 1.117 123 V CA -0.533 61.787 62.300 0.034 0.000 1.014 123 V CB 2.089 33.878 31.823 -0.057 0.000 1.057 123 V HN 0.903 nan 8.190 nan 0.000 0.438 128 A N 1.703 124.531 122.820 0.015 0.000 2.407 128 A HA 0.465 4.775 4.320 -0.017 0.000 0.248 128 A C 0.075 177.711 177.584 0.086 0.000 1.082 128 A CA -0.048 52.026 52.037 0.062 0.000 0.785 128 A CB 0.317 19.373 19.000 0.093 0.000 1.020 128 A HN 0.547 nan 8.150 nan 0.000 0.489 129 Q N 0.276 120.153 119.800 0.128 0.000 2.309 129 Q HA 0.383 4.713 4.340 -0.017 0.000 0.264 129 Q C -0.850 175.327 176.000 0.296 0.000 1.008 129 Q CA -0.450 55.469 55.803 0.193 0.000 0.853 129 Q CB 1.820 30.699 28.738 0.235 0.000 1.314 129 Q HN 0.841 nan 8.270 nan 0.000 0.448 130 Q N 1.931 121.841 119.800 0.184 0.000 2.266 130 Q HA 0.445 4.774 4.340 -0.017 0.000 0.261 130 Q C -2.319 173.601 176.000 -0.133 0.000 0.985 130 Q CA -2.066 53.788 55.803 0.085 0.000 0.873 130 Q CB 1.497 30.256 28.738 0.034 0.000 1.306 130 Q HN 0.360 nan 8.270 nan 0.000 0.447 131 P HA 0.034 nan 4.420 nan 0.000 0.269 131 P C -2.347 174.777 177.300 -0.293 0.000 1.215 131 P CA -0.732 61.942 63.100 -0.711 0.000 0.780 131 P CB -0.095 31.228 31.700 -0.629 0.000 0.898 132 P HA 0.130 nan 4.420 nan 0.000 0.276 132 P C -0.973 176.218 177.300 -0.183 0.000 1.235 132 P CA -0.069 62.882 63.100 -0.248 0.000 0.772 132 P CB 0.325 31.960 31.700 -0.109 0.000 0.871 133 Y N 1.066 121.372 120.300 0.010 0.000 2.397 133 Y HA 0.296 4.836 4.550 -0.016 0.000 0.335 133 Y C 1.844 177.745 175.900 0.001 0.000 1.213 133 Y CA 0.069 58.175 58.100 0.009 0.000 1.391 133 Y CB 0.290 38.758 38.460 0.014 0.000 1.293 133 Y HN 0.418 nan 8.280 nan 0.000 0.557 134 T N -0.176 114.486 114.554 0.179 0.000 2.883 134 T HA 0.580 4.920 4.350 -0.017 0.000 0.284 134 T C -0.204 174.533 174.700 0.061 0.000 1.041 134 T CA -1.417 60.735 62.100 0.086 0.000 1.007 134 T CB 1.034 69.936 68.868 0.057 0.000 1.220 134 T HN 0.543 nan 8.240 nan 0.000 0.552 135 R N 0.524 121.040 120.500 0.027 0.000 2.638 135 R HA 0.072 4.402 4.340 -0.017 0.000 0.268 135 R C 1.034 177.338 176.300 0.007 0.000 1.006 135 R CA -0.445 55.659 56.100 0.006 0.000 1.088 135 R CB 0.083 30.383 30.300 -0.001 0.000 0.950 135 R HN 0.489 nan 8.270 nan 0.000 0.419 136 L N 4.169 125.386 121.223 -0.010 0.000 2.191 136 L HA -0.141 4.189 4.340 -0.017 0.000 0.212 136 L C 1.893 178.756 176.870 -0.011 0.000 1.103 136 L CA 1.375 56.206 54.840 -0.015 0.000 0.769 136 L CB -0.498 41.542 42.059 -0.032 0.000 0.908 136 L HN 0.732 nan 8.230 nan 0.000 0.438 137 I N -0.205 120.360 120.570 -0.009 0.000 2.399 137 I HA -0.295 3.865 4.170 -0.017 0.000 0.254 137 I C 1.828 177.946 176.117 0.001 0.000 1.146 137 I CA 1.414 62.711 61.300 -0.006 0.000 1.412 137 I CB -0.541 37.460 38.000 0.001 0.000 1.076 137 I HN 0.325 nan 8.210 nan 0.000 0.432 138 D N -0.245 120.159 120.400 0.007 0.000 2.144 138 D HA -0.125 4.505 4.640 -0.017 0.000 0.199 138 D C 2.341 178.648 176.300 0.012 0.000 0.984 138 D CA 1.508 55.516 54.000 0.013 0.000 0.834 138 D CB -0.134 40.679 40.800 0.021 0.000 0.955 138 D HN 0.344 nan 8.370 nan 0.000 0.465 139 S N 0.550 116.255 115.700 0.008 0.000 2.371 139 S HA -0.042 4.418 4.470 -0.017 0.000 0.224 139 S C 2.155 176.751 174.600 -0.007 0.000 1.029 139 S CA 0.868 59.070 58.200 0.005 0.000 0.978 139 S CB -0.173 63.029 63.200 0.003 0.000 0.833 139 S HN 0.344 nan 8.310 nan 0.000 0.466 140 A N 2.238 125.048 122.820 -0.016 0.000 1.917 140 A HA -0.172 4.138 4.320 -0.017 0.000 0.219 140 A C 2.117 179.695 177.584 -0.010 0.000 1.182 140 A CA 1.577 53.598 52.037 -0.027 0.000 0.633 140 A CB -0.556 18.422 19.000 -0.036 0.000 0.819 140 A HN 0.425 nan 8.150 nan 0.000 0.448 141 R N -0.519 119.981 120.500 -0.000 0.000 2.152 141 R HA -0.121 4.209 4.340 -0.017 0.000 0.232 141 R C 1.739 178.046 176.300 0.012 0.000 1.117 141 R CA 1.525 57.630 56.100 0.008 0.000 0.981 141 R CB -0.202 30.105 30.300 0.011 0.000 0.870 141 R HN 0.751 nan 8.270 nan 0.000 0.451 142 R N 1.339 121.845 120.500 0.009 0.000 2.586 142 R HA 0.076 4.406 4.340 -0.017 0.000 0.336 142 R C -0.425 175.879 176.300 0.008 0.000 1.060 142 R CA -0.269 55.838 56.100 0.012 0.000 1.079 142 R CB 0.134 30.442 30.300 0.014 0.000 1.317 142 R HN 0.178 nan 8.270 nan 0.000 0.568 143 Q N 2.029 121.831 119.800 0.004 0.000 2.364 143 Q HA 0.313 4.643 4.340 -0.017 0.000 0.267 143 Q C -2.026 173.982 176.000 0.013 0.000 0.999 143 Q CA -1.738 54.064 55.803 -0.002 0.000 0.886 143 Q CB 0.614 29.345 28.738 -0.012 0.000 1.243 143 Q HN 0.061 nan 8.270 nan 0.000 0.415 144 P HA 0.208 nan 4.420 nan 0.000 0.281 144 P C -1.130 176.203 177.300 0.055 0.000 1.249 144 P CA -0.289 62.827 63.100 0.027 0.000 0.810 144 P CB 1.203 32.907 31.700 0.008 0.000 1.008 145 E N 0.203 120.457 120.200 0.092 0.000 2.340 145 E HA 0.426 4.766 4.350 -0.017 0.000 0.273 145 E C -1.051 175.647 176.600 0.164 0.000 0.891 145 E CA -0.652 55.841 56.400 0.156 0.000 0.757 145 E CB 2.422 32.268 29.700 0.243 0.000 1.231 145 E HN 0.457 nan 8.360 nan 0.000 0.439 146 E N 2.114 122.452 120.200 0.229 0.000 2.275 146 E HA 0.315 4.655 4.350 -0.017 0.000 0.270 146 E C -1.473 175.272 176.600 0.242 0.000 0.882 146 E CA -0.632 55.895 56.400 0.213 0.000 0.758 146 E CB 1.338 31.212 29.700 0.289 0.000 1.195 146 E HN 0.235 nan 8.360 nan 0.000 0.419 147 K N 3.190 123.638 120.400 0.080 0.000 2.203 147 K HA 0.582 4.892 4.320 -0.017 0.000 0.251 147 K C -0.441 176.132 176.600 -0.045 0.000 0.944 147 K CA -1.015 55.289 56.287 0.030 0.000 0.829 147 K CB 1.679 34.123 32.500 -0.093 0.000 1.125 147 K HN 0.337 nan 8.250 nan 0.000 0.430 148 R N 1.578 122.046 120.500 -0.053 0.000 2.836 148 R HA 0.369 4.698 4.340 -0.017 0.000 0.269 148 R C -0.883 175.394 176.300 -0.039 0.000 1.010 148 R CA -0.893 55.121 56.100 -0.142 0.000 0.930 148 R CB 2.138 32.228 30.300 -0.350 0.000 1.218 148 R HN 0.667 nan 8.270 nan 0.000 0.473 149 Q N 0.453 120.218 119.800 -0.059 0.000 2.394 149 Q HA 0.263 4.592 4.340 -0.017 0.000 0.273 149 Q C -1.210 174.736 176.000 -0.090 0.000 1.089 149 Q CA -0.862 54.896 55.803 -0.076 0.000 0.812 149 Q CB 2.116 30.814 28.738 -0.066 0.000 1.353 149 Q HN 0.463 nan 8.270 nan 0.000 0.438 150 D N 1.394 121.727 120.400 -0.113 0.000 2.802 150 D HA -0.219 4.410 4.640 -0.017 0.000 0.229 150 D C -0.974 175.317 176.300 -0.015 0.000 1.203 150 D CA 1.071 55.031 54.000 -0.068 0.000 0.712 150 D CB -0.770 39.983 40.800 -0.079 0.000 0.973 150 D HN 0.442 nan 8.370 nan 0.000 0.407 151 I N -0.345 120.253 120.570 0.046 0.000 2.693 151 I HA 0.404 4.564 4.170 -0.017 0.000 0.303 151 I C 0.024 176.275 176.117 0.224 0.000 1.025 151 I CA -1.172 60.189 61.300 0.101 0.000 1.086 151 I CB 1.819 39.870 38.000 0.086 0.000 1.268 151 I HN -0.030 nan 8.210 nan 0.000 0.440 152 R N 4.982 125.605 120.500 0.204 0.000 2.460 152 R HA 0.773 5.103 4.340 -0.017 0.000 0.303 152 R C -0.656 175.823 176.300 0.298 0.000 0.968 152 R CA -0.124 56.098 56.100 0.204 0.000 0.889 152 R CB 1.616 31.955 30.300 0.066 0.000 1.123 152 R HN 0.930 nan 8.270 nan 0.000 0.455 153 G N 1.212 110.234 108.800 0.370 0.000 2.356 153 G HA2 0.478 4.428 3.960 -0.017 0.000 0.281 153 G HA3 0.478 4.428 3.960 -0.017 0.000 0.281 153 G C -2.013 173.138 174.900 0.419 0.000 1.246 153 G CA -0.164 45.084 45.100 0.246 0.000 0.889 153 G HN 0.757 nan 8.290 nan 0.000 0.486 154 A N -0.572 122.288 122.820 0.067 0.000 2.422 154 A HA 0.805 5.115 4.320 -0.017 0.000 0.302 154 A C -0.893 176.715 177.584 0.039 0.000 1.041 154 A CA -0.499 51.667 52.037 0.214 0.000 0.708 154 A CB 1.156 20.255 19.000 0.166 0.000 1.257 154 A HN 0.776 nan 8.150 nan 0.000 0.414 155 I N 2.347 123.011 120.570 0.157 0.000 2.392 155 I HA 0.551 4.711 4.170 -0.017 0.000 0.295 155 I C -0.324 175.769 176.117 -0.040 0.000 0.985 155 I CA -0.717 60.606 61.300 0.039 0.000 1.221 155 I CB 1.842 39.782 38.000 -0.099 0.000 1.366 155 I HN 0.577 nan 8.210 nan 0.000 0.467 156 V N 2.483 122.347 119.914 -0.084 0.000 2.925 156 V HA 1.085 5.194 4.120 -0.017 0.000 0.311 156 V C -0.326 175.625 176.094 -0.239 0.000 1.104 156 V CA -0.266 61.914 62.300 -0.199 0.000 0.954 156 V CB 1.340 33.028 31.823 -0.224 0.000 1.022 156 V HN 0.958 nan 8.190 nan 0.000 0.427 157 G N 1.675 110.228 108.800 -0.411 0.000 2.341 157 G HA2 0.647 4.597 3.960 -0.017 0.000 0.299 157 G HA3 0.647 4.597 3.960 -0.017 0.000 0.299 157 G C -2.121 172.388 174.900 -0.651 0.000 1.274 157 G CA -0.578 44.245 45.100 -0.461 0.000 0.853 157 G HN 0.880 nan 8.290 nan 0.000 0.493 158 F N -0.756 119.327 119.950 0.223 0.000 2.599 158 F HA 0.713 5.226 4.527 -0.025 0.000 0.311 158 F C -0.736 175.243 175.800 0.298 0.000 1.076 158 F CA -0.842 57.346 58.000 0.314 0.000 0.937 158 F CB 2.435 41.596 39.000 0.269 0.000 1.282 158 F HN 0.472 nan 8.300 nan 0.000 0.460 159 F N 1.111 121.236 119.950 0.292 0.000 2.436 159 F HA 0.661 5.177 4.527 -0.019 0.000 0.340 159 F C -0.290 175.471 175.800 -0.065 0.000 1.113 159 F CA -0.269 57.640 58.000 -0.150 0.000 1.022 159 F CB 1.260 40.009 39.000 -0.417 0.000 1.128 159 F HN 0.366 nan 8.300 nan 0.000 0.466 160 T N 8.229 122.272 114.554 -0.852 0.000 2.779 160 T HA 0.365 4.705 4.350 -0.017 0.000 0.280 160 T C -2.656 171.409 174.700 -1.059 0.000 0.987 160 T CA -1.318 60.294 62.100 -0.814 0.000 0.966 160 T CB 1.422 70.085 68.868 -0.342 0.000 0.933 160 T HN 0.373 nan 8.240 nan 0.000 0.442 161 P HA 0.089 nan 4.420 nan 0.000 0.269 161 P C 0.857 178.002 177.300 -0.258 0.000 1.209 161 P CA -0.105 62.734 63.100 -0.436 0.000 0.776 161 P CB 1.094 32.602 31.700 -0.321 0.000 0.876 162 E N 1.028 121.141 120.200 -0.145 0.000 2.108 162 E HA -0.248 4.092 4.350 -0.017 0.000 0.203 162 E C 1.678 178.252 176.600 -0.044 0.000 1.022 162 E CA 1.277 57.621 56.400 -0.094 0.000 0.823 162 E CB -0.313 29.351 29.700 -0.060 0.000 0.744 162 E HN 0.263 nan 8.360 nan 0.000 0.456 163 L N -0.073 121.135 121.223 -0.024 0.000 2.261 163 L HA -0.118 4.212 4.340 -0.017 0.000 0.216 163 L C 1.314 178.034 176.870 -0.250 0.000 1.114 163 L CA 1.499 56.267 54.840 -0.121 0.000 0.777 163 L CB -0.212 41.756 42.059 -0.153 0.000 0.910 163 L HN 0.144 nan 8.230 nan 0.000 0.440 164 F N -2.009 117.854 119.950 -0.144 0.000 2.660 164 F HA 0.160 4.679 4.527 -0.012 0.000 0.302 164 F C 0.816 176.573 175.800 -0.072 0.000 1.103 164 F CA -0.537 57.392 58.000 -0.118 0.000 1.340 164 F CB -0.583 38.296 39.000 -0.202 0.000 1.048 164 F HN 0.044 nan 8.300 nan 0.000 0.551 165 H N 0.140 119.182 119.070 -0.046 0.000 2.964 165 H HA 0.401 4.947 4.556 -0.018 0.000 0.328 165 H C 1.040 176.338 175.328 -0.049 0.000 1.030 165 H CA 0.820 56.836 56.048 -0.053 0.000 1.445 165 H CB 0.498 30.216 29.762 -0.073 0.000 1.449 165 H HN 0.388 nan 8.280 nan 0.000 0.581 166 G N 2.767 111.298 108.800 -0.449 0.000 2.604 166 G HA2 -0.318 3.632 3.960 -0.017 0.000 0.205 166 G HA3 -0.318 3.632 3.960 -0.017 0.000 0.205 166 G C 1.183 175.979 174.900 -0.174 0.000 1.186 166 G CA 0.150 45.054 45.100 -0.326 0.000 0.753 166 G HN 0.584 nan 8.290 nan 0.000 0.526 167 V N 1.612 121.492 119.914 -0.056 0.000 2.453 167 V HA 0.434 4.543 4.120 -0.017 0.000 0.247 167 V C 1.772 177.917 176.094 0.085 0.000 1.048 167 V CA 2.600 64.935 62.300 0.058 0.000 1.049 167 V CB -0.180 31.787 31.823 0.241 0.000 0.672 167 V HN 1.225 nan 8.190 nan 0.000 0.457 168 G N -1.645 107.208 108.800 0.089 0.000 2.975 168 G HA2 0.472 4.422 3.960 -0.017 0.000 0.291 168 G HA3 0.472 4.422 3.960 -0.017 0.000 0.291 168 G C -1.151 173.784 174.900 0.059 0.000 1.334 168 G CA 0.017 45.212 45.100 0.159 0.000 0.843 168 G HN -0.019 nan 8.290 nan 0.000 0.548 169 S N -0.220 115.567 115.700 0.146 0.000 2.420 169 S HA 0.582 5.042 4.470 -0.017 0.000 0.313 169 S C 0.608 175.271 174.600 0.104 0.000 1.079 169 S CA 0.036 58.314 58.200 0.129 0.000 1.104 169 S CB -0.095 63.167 63.200 0.103 0.000 0.969 169 S HN 1.345 nan 8.310 nan 0.000 0.471 170 A N 4.177 127.133 122.820 0.226 0.000 2.587 170 A HA 0.525 4.835 4.320 -0.017 0.000 0.235 170 A C 1.335 178.760 177.584 -0.265 0.000 1.044 170 A CA 0.796 52.770 52.037 -0.104 0.000 0.754 170 A CB -1.114 17.811 19.000 -0.125 0.000 0.968 170 A HN 2.102 nan 8.150 nan 0.000 0.509 171 G N 1.034 109.423 108.800 -0.685 0.000 2.508 171 G HA2 -0.005 3.945 3.960 -0.017 0.000 0.220 171 G HA3 -0.005 3.945 3.960 -0.017 0.000 0.220 171 G C -0.358 174.172 174.900 -0.617 0.000 1.287 171 G CA -0.167 44.520 45.100 -0.688 0.000 0.916 171 G HN 1.067 nan 8.290 nan 0.000 0.574 172 F N 1.511 121.386 119.950 -0.126 0.000 2.396 172 F HA 0.620 5.135 4.527 -0.020 0.000 0.343 172 F C 0.825 176.699 175.800 0.123 0.000 1.104 172 F CA 0.347 58.306 58.000 -0.069 0.000 1.161 172 F CB 1.496 40.162 39.000 -0.556 0.000 1.146 172 F HN 0.638 nan 8.300 nan 0.000 0.522 173 H N 5.189 124.429 119.070 0.282 0.000 2.970 173 H HA 0.529 5.076 4.556 -0.015 0.000 0.315 173 H C -1.313 174.129 175.328 0.189 0.000 0.992 173 H CA -0.922 55.278 56.048 0.254 0.000 1.363 173 H CB 0.671 30.602 29.762 0.280 0.000 1.532 173 H HN 0.524 nan 8.280 nan 0.000 0.514 174 I N 1.548 122.326 120.570 0.347 0.000 2.730 174 I HA 0.431 4.591 4.170 -0.017 0.000 0.298 174 I C -1.057 175.186 176.117 0.211 0.000 1.089 174 I CA -0.687 60.708 61.300 0.158 0.000 1.041 174 I CB 1.715 39.802 38.000 0.145 0.000 1.235 174 I HN 0.727 nan 8.210 nan 0.000 0.423 175 H N 2.861 121.909 119.070 -0.035 0.000 2.737 175 H HA 0.685 5.231 4.556 -0.016 0.000 0.358 175 H C -1.700 173.633 175.328 0.007 0.000 1.187 175 H CA -0.633 55.405 56.048 -0.016 0.000 1.221 175 H CB 3.298 33.060 29.762 -0.001 0.000 1.799 175 H HN 0.632 nan 8.280 nan 0.000 0.568 176 F N 0.465 120.378 119.950 -0.061 0.000 2.599 176 F HA 0.653 5.169 4.527 -0.017 0.000 0.311 176 F C -1.679 174.053 175.800 -0.114 0.000 1.076 176 F CA -0.521 57.383 58.000 -0.161 0.000 0.937 176 F CB 1.745 40.560 39.000 -0.308 0.000 1.282 176 F HN 0.573 nan 8.300 nan 0.000 0.460 177 A N 3.954 126.052 122.820 -1.203 0.000 2.437 177 A HA 0.540 4.849 4.320 -0.017 0.000 0.293 177 A C -1.617 175.163 177.584 -1.340 0.000 1.038 177 A CA -0.711 50.783 52.037 -0.905 0.000 0.708 177 A CB 0.812 19.595 19.000 -0.362 0.000 1.251 177 A HN 0.765 nan 8.150 nan 0.000 0.409 178 D N 1.173 121.009 120.400 -0.940 0.000 2.358 178 D HA 0.190 4.819 4.640 -0.017 0.000 0.244 178 D C 0.018 176.128 176.300 -0.317 0.000 1.163 178 D CA -0.289 53.442 54.000 -0.448 0.000 0.945 178 D CB 0.585 41.389 40.800 0.008 0.000 1.152 178 D HN 0.300 nan 8.370 nan 0.000 0.451 179 D N -0.603 119.735 120.400 -0.103 0.000 2.263 179 D HA -0.141 4.489 4.640 -0.017 0.000 0.208 179 D C 1.443 177.682 176.300 -0.102 0.000 0.971 179 D CA 0.850 54.818 54.000 -0.053 0.000 0.867 179 D CB -0.037 40.804 40.800 0.068 0.000 0.929 179 D HN 0.697 nan 8.370 nan 0.000 0.492 180 E N 0.281 120.403 120.200 -0.130 0.000 2.274 180 E HA -0.101 4.239 4.350 -0.017 0.000 0.194 180 E C -0.060 176.414 176.600 -0.211 0.000 0.996 180 E CA 0.249 56.571 56.400 -0.130 0.000 0.840 180 E CB 0.234 29.868 29.700 -0.110 0.000 0.772 180 E HN -0.087 nan 8.360 nan 0.000 0.491 181 R N -1.784 118.479 120.500 -0.395 0.000 3.332 181 R HA -0.202 4.127 4.340 -0.017 0.000 0.263 181 R C -0.213 175.702 176.300 -0.642 0.000 1.053 181 R CA 0.817 56.579 56.100 -0.564 0.000 0.705 181 R CB -2.531 27.629 30.300 -0.233 0.000 1.166 181 R HN 0.301 nan 8.270 nan 0.000 0.427 182 A N -0.970 121.314 122.820 -0.893 0.000 2.701 182 A HA 0.282 4.591 4.320 -0.017 0.000 0.241 182 A C -0.508 176.797 177.584 -0.465 0.000 1.231 182 A CA 0.110 51.837 52.037 -0.516 0.000 1.003 182 A CB 0.717 19.622 19.000 -0.158 0.000 1.281 182 A HN 0.350 nan 8.150 nan 0.000 0.600 183 Y N -0.855 118.855 120.300 -0.983 0.000 2.519 183 Y HA 0.555 5.095 4.550 -0.017 0.000 0.336 183 Y C -0.196 175.559 175.900 -0.242 0.000 1.089 183 Y CA -0.052 57.832 58.100 -0.361 0.000 1.025 183 Y CB 1.098 39.480 38.460 -0.129 0.000 1.318 183 Y HN 0.732 nan 8.280 nan 0.000 0.452 184 G N 1.273 109.698 108.800 -0.625 0.000 2.317 184 G HA2 0.596 4.545 3.960 -0.017 0.000 0.293 184 G HA3 0.596 4.545 3.960 -0.017 0.000 0.293 184 G C -0.719 174.056 174.900 -0.210 0.000 1.287 184 G CA -0.082 44.810 45.100 -0.346 0.000 0.850 184 G HN 1.844 nan 8.290 nan 0.000 0.515 185 G N -1.682 107.044 108.800 -0.123 0.000 2.356 185 G HA2 0.494 4.444 3.960 -0.017 0.000 0.266 185 G HA3 0.494 4.444 3.960 -0.017 0.000 0.266 185 G C -1.159 173.577 174.900 -0.272 0.000 1.312 185 G CA 0.164 45.149 45.100 -0.192 0.000 0.922 185 G HN 1.711 nan 8.290 nan 0.000 0.480 186 H N -0.314 118.520 119.070 -0.393 0.000 2.742 186 H HA 0.557 5.102 4.556 -0.017 0.000 0.302 186 H C 0.360 175.664 175.328 -0.041 0.000 1.069 186 H CA 0.106 55.995 56.048 -0.266 0.000 1.446 186 H CB 1.253 30.934 29.762 -0.134 0.000 1.462 186 H HN 0.610 nan 8.280 nan 0.000 0.499 187 V N 7.441 127.236 119.914 -0.197 0.000 2.555 187 V HA 0.065 4.174 4.120 -0.017 0.000 0.286 187 V C 0.465 176.529 176.094 -0.049 0.000 1.044 187 V CA 0.250 62.490 62.300 -0.099 0.000 1.026 187 V CB 0.164 31.944 31.823 -0.072 0.000 0.981 187 V HN 0.970 nan 8.190 nan 0.000 0.480 188 L N 4.437 125.619 121.223 -0.067 0.000 2.515 188 L HA 0.501 4.831 4.340 -0.017 0.000 0.223 188 L C 0.230 177.096 176.870 -0.007 0.000 1.079 188 L CA 0.297 55.081 54.840 -0.093 0.000 0.857 188 L CB 0.319 42.103 42.059 -0.459 0.000 1.050 188 L HN 0.693 nan 8.230 nan 0.000 0.476 189 D N -1.009 119.431 120.400 0.066 0.000 2.728 189 D HA 0.410 5.039 4.640 -0.017 0.000 0.249 189 D C -1.491 174.954 176.300 0.242 0.000 1.225 189 D CA -0.363 53.709 54.000 0.121 0.000 0.748 189 D CB 1.799 42.683 40.800 0.139 0.000 1.326 189 D HN -0.088 nan 8.370 nan 0.000 0.426 190 F N -0.561 119.358 119.950 -0.051 0.000 2.807 190 F HA 0.665 5.182 4.527 -0.016 0.000 0.316 190 F C -1.903 173.915 175.800 0.029 0.000 1.162 190 F CA -0.863 57.127 58.000 -0.016 0.000 0.910 190 F CB 1.499 40.445 39.000 -0.090 0.000 1.314 190 F HN 0.205 nan 8.300 nan 0.000 0.454 191 E N 2.135 122.479 120.200 0.239 0.000 2.294 191 E HA 0.522 4.862 4.350 -0.017 0.000 0.272 191 E C -1.497 175.252 176.600 0.248 0.000 0.896 191 E CA -1.056 55.402 56.400 0.097 0.000 0.802 191 E CB 2.469 32.250 29.700 0.135 0.000 1.267 191 E HN 0.935 nan 8.360 nan 0.000 0.406 192 V N 1.803 121.816 119.914 0.165 0.000 2.775 192 V HA 0.272 4.381 4.120 -0.017 0.000 0.299 192 V C 0.382 176.412 176.094 -0.108 0.000 1.062 192 V CA -0.062 62.219 62.300 -0.032 0.000 1.063 192 V CB 1.622 33.394 31.823 -0.086 0.000 0.994 192 V HN 0.799 nan 8.190 nan 0.000 0.483 193 D N 1.229 121.504 120.400 -0.208 0.000 2.628 193 D HA 0.117 4.746 4.640 -0.017 0.000 0.258 193 D C 0.018 176.218 176.300 -0.166 0.000 1.165 193 D CA 0.872 54.779 54.000 -0.155 0.000 0.991 193 D CB 0.513 41.222 40.800 -0.152 0.000 1.104 193 D HN 0.806 nan 8.370 nan 0.000 0.438 194 D N 0.437 120.701 120.400 -0.226 0.000 2.476 194 D HA 0.301 4.931 4.640 -0.017 0.000 0.251 194 D C -0.643 175.492 176.300 -0.275 0.000 1.291 194 D CA -0.272 53.612 54.000 -0.194 0.000 0.939 194 D CB 2.295 43.009 40.800 -0.143 0.000 1.221 194 D HN 0.087 nan 8.370 nan 0.000 0.567 195 V N -0.572 119.193 119.914 -0.248 0.000 3.160 195 V HA 0.755 4.865 4.120 -0.017 0.000 0.310 195 V C -0.808 175.190 176.094 -0.159 0.000 1.181 195 V CA -0.699 61.437 62.300 -0.275 0.000 1.047 195 V CB 2.251 33.852 31.823 -0.370 0.000 1.068 195 V HN 0.113 nan 8.190 nan 0.000 0.441 196 V N 1.563 121.403 119.914 -0.123 0.000 2.540 196 V HA 0.634 4.743 4.120 -0.017 0.000 0.302 196 V C -0.294 175.711 176.094 -0.149 0.000 1.035 196 V CA -0.463 61.777 62.300 -0.100 0.000 0.873 196 V CB 1.724 33.545 31.823 -0.003 0.000 0.992 196 V HN 0.812 nan 8.190 nan 0.000 0.428 197 V N 4.370 124.066 119.914 -0.363 0.000 2.483 197 V HA 0.539 4.649 4.120 -0.017 0.000 0.295 197 V C -0.239 175.629 176.094 -0.378 0.000 1.035 197 V CA -0.603 61.422 62.300 -0.460 0.000 0.896 197 V CB 1.855 33.139 31.823 -0.898 0.000 0.986 197 V HN 0.938 nan 8.190 nan 0.000 0.447 198 E N 4.168 124.321 120.200 -0.077 0.000 2.234 198 E HA 0.656 4.995 4.350 -0.017 0.000 0.266 198 E C -1.361 175.404 176.600 0.275 0.000 0.877 198 E CA -0.536 55.940 56.400 0.128 0.000 0.758 198 E CB 2.737 32.626 29.700 0.314 0.000 1.170 198 E HN 0.529 nan 8.360 nan 0.000 0.415 199 I N 1.973 122.677 120.570 0.224 0.000 2.569 199 I HA 0.290 4.450 4.170 -0.017 0.000 0.296 199 I C -0.577 175.565 176.117 0.042 0.000 1.028 199 I CA -0.753 60.679 61.300 0.220 0.000 1.082 199 I CB 2.145 40.279 38.000 0.223 0.000 1.264 199 I HN 0.375 nan 8.210 nan 0.000 0.429 200 Q N 5.544 125.340 119.800 -0.007 0.000 2.310 200 Q HA 0.397 4.726 4.340 -0.017 0.000 0.270 200 Q C -1.510 174.241 176.000 -0.414 0.000 1.025 200 Q CA -0.775 54.856 55.803 -0.285 0.000 0.772 200 Q CB 1.694 30.179 28.738 -0.421 0.000 1.253 200 Q HN 0.572 nan 8.270 nan 0.000 0.450 201 N N 3.479 121.979 118.700 -0.334 0.000 2.456 201 N HA 0.346 5.076 4.740 -0.017 0.000 0.288 201 N C -1.199 174.124 175.510 -0.312 0.000 1.059 201 N CA -0.035 52.863 53.050 -0.253 0.000 0.946 201 N CB 0.787 39.230 38.487 -0.074 0.000 1.150 201 N HN 0.361 nan 8.380 nan 0.000 0.479 202 F N 0.474 120.521 119.950 0.161 0.000 2.421 202 F HA 0.217 4.729 4.527 -0.025 0.000 0.337 202 F C 1.819 177.693 175.800 0.122 0.000 1.105 202 F CA -0.783 57.304 58.000 0.145 0.000 1.049 202 F CB 1.563 40.671 39.000 0.181 0.000 1.139 202 F HN 0.565 nan 8.300 nan 0.000 0.479 203 E N 0.485 120.863 120.200 0.297 0.000 2.340 203 E HA 0.103 4.443 4.350 -0.017 0.000 0.198 203 E C -0.349 176.362 176.600 0.184 0.000 0.961 203 E CA 0.488 57.004 56.400 0.193 0.000 0.905 203 E CB 0.532 30.312 29.700 0.133 0.000 0.884 203 E HN 0.630 nan 8.360 nan 0.000 0.491 204 T N 0.355 115.025 114.554 0.192 0.000 2.861 204 T HA 0.362 4.701 4.350 -0.017 0.000 0.287 204 T C -1.573 173.156 174.700 0.048 0.000 1.003 204 T CA -0.561 61.609 62.100 0.116 0.000 0.977 204 T CB 1.320 70.230 68.868 0.070 0.000 0.996 204 T HN 0.099 nan 8.240 nan 0.000 0.448 205 F N 3.489 123.326 119.950 -0.188 0.000 2.403 205 F HA 0.482 4.997 4.527 -0.021 0.000 0.355 205 F C -0.081 175.539 175.800 -0.300 0.000 1.119 205 F CA -0.942 56.797 58.000 -0.435 0.000 1.007 205 F CB 1.299 39.912 39.000 -0.645 0.000 1.194 205 F HN 0.471 nan 8.300 nan 0.000 0.443 206 Q N 5.362 124.693 119.800 -0.781 0.000 2.398 206 Q HA 0.273 4.602 4.340 -0.017 0.000 0.251 206 Q C -1.150 174.271 176.000 -0.965 0.000 0.999 206 Q CA -0.817 54.612 55.803 -0.622 0.000 0.874 206 Q CB 1.081 29.663 28.738 -0.259 0.000 1.215 206 Q HN 0.718 nan 8.270 nan 0.000 0.470 207 Q N 3.404 122.690 119.800 -0.857 0.000 2.340 207 Q HA 0.169 4.499 4.340 -0.017 0.000 0.259 207 Q C -1.703 173.954 176.000 -0.572 0.000 0.964 207 Q CA -0.334 54.962 55.803 -0.845 0.000 0.900 207 Q CB 0.852 29.197 28.738 -0.655 0.000 1.228 207 Q HN 0.654 nan 8.270 nan 0.000 0.449 208 H N 4.643 123.239 119.070 -0.789 0.000 2.472 208 H HA 0.417 4.963 4.556 -0.016 0.000 0.338 208 H C -1.278 173.660 175.328 -0.650 0.000 1.133 208 H CA -0.543 55.218 56.048 -0.478 0.000 1.216 208 H CB 0.592 30.152 29.762 -0.337 0.000 1.497 208 H HN 0.613 nan 8.280 nan 0.000 0.500 209 F N 4.443 123.905 119.950 -0.814 0.000 2.508 209 F HA 0.292 4.809 4.527 -0.017 0.000 0.325 209 F C -1.763 173.639 175.800 -0.663 0.000 1.090 209 F CA -2.240 55.366 58.000 -0.657 0.000 0.945 209 F CB 1.974 40.788 39.000 -0.310 0.000 1.156 209 F HN 0.414 nan 8.300 nan 0.000 0.463 210 P HA 0.036 nan 4.420 nan 0.000 0.244 210 P C 0.744 178.094 177.300 0.083 0.000 1.769 210 P CA 0.068 63.131 63.100 -0.061 0.000 1.102 210 P CB 0.375 32.017 31.700 -0.096 0.000 1.937 211 V N 0.471 120.439 119.914 0.090 0.000 2.913 211 V HA -0.134 3.975 4.120 -0.017 0.000 0.260 211 V C 1.228 177.400 176.094 0.130 0.000 1.098 211 V CA 1.344 63.724 62.300 0.135 0.000 1.121 211 V CB -1.546 30.320 31.823 0.071 0.000 0.714 211 V HN 0.194 nan 8.190 nan 0.000 0.487 212 N N 1.023 119.800 118.700 0.128 0.000 2.280 212 N HA 0.091 4.820 4.740 -0.017 0.000 0.192 212 N C 0.509 176.089 175.510 0.117 0.000 1.109 212 N CA -0.025 53.091 53.050 0.110 0.000 0.855 212 N CB 0.005 38.553 38.487 0.101 0.000 0.974 212 N HN 0.558 nan 8.380 nan 0.000 0.482 213 N N 1.572 120.362 118.700 0.151 0.000 2.439 213 N HA 0.042 4.771 4.740 -0.017 0.000 0.249 213 N C 0.249 175.858 175.510 0.166 0.000 1.003 213 N CA 0.043 53.187 53.050 0.156 0.000 0.942 213 N CB 0.881 39.474 38.487 0.175 0.000 1.115 213 N HN 0.164 nan 8.380 nan 0.000 0.505 214 E N 1.649 121.917 120.200 0.113 0.000 2.085 214 E HA -0.165 4.175 4.350 -0.017 0.000 0.194 214 E C 1.129 177.777 176.600 0.080 0.000 0.994 214 E CA 1.547 57.997 56.400 0.083 0.000 0.801 214 E CB 0.146 29.880 29.700 0.057 0.000 0.743 214 E HN 0.637 nan 8.360 nan 0.000 0.453 215 T N 1.110 115.727 114.554 0.104 0.000 2.684 215 T HA -0.184 4.155 4.350 -0.017 0.000 0.267 215 T C 1.517 176.280 174.700 0.105 0.000 1.036 215 T CA 1.308 63.465 62.100 0.096 0.000 1.148 215 T CB -0.434 68.506 68.868 0.120 0.000 0.863 215 T HN 0.182 nan 8.240 nan 0.000 0.436 216 F N 1.928 121.899 119.950 0.036 0.000 2.102 216 F HA -0.126 4.391 4.527 -0.016 0.000 0.298 216 F C 2.258 178.071 175.800 0.022 0.000 1.105 216 F CA 0.834 58.853 58.000 0.032 0.000 1.239 216 F CB -0.774 38.252 39.000 0.043 0.000 0.991 216 F HN -0.093 nan 8.300 nan 0.000 0.474 217 V N 0.759 120.629 119.914 -0.073 0.000 2.332 217 V HA -0.328 3.782 4.120 -0.017 0.000 0.248 217 V C 2.249 178.221 176.094 -0.202 0.000 1.055 217 V CA 2.502 64.694 62.300 -0.181 0.000 1.038 217 V CB -0.665 31.162 31.823 0.006 0.000 0.651 217 V HN 0.331 nan 8.190 nan 0.000 0.450 218 K N 0.064 120.396 120.400 -0.114 0.000 2.361 218 K HA 0.273 4.583 4.320 -0.017 0.000 0.196 218 K C 0.964 177.500 176.600 -0.108 0.000 1.039 218 K CA 0.474 56.706 56.287 -0.092 0.000 1.001 218 K CB -0.015 32.460 32.500 -0.042 0.000 0.795 218 K HN 0.445 nan 8.250 nan 0.000 0.495 219 A N 2.499 125.240 122.820 -0.132 0.000 2.531 219 A HA -0.037 4.273 4.320 -0.017 0.000 0.236 219 A C -0.098 177.407 177.584 -0.133 0.000 1.062 219 A CA 0.189 52.157 52.037 -0.115 0.000 0.760 219 A CB 0.079 19.020 19.000 -0.098 0.000 0.995 219 A HN 0.153 nan 8.150 nan 0.000 0.501 220 K N 3.307 123.647 120.400 -0.100 0.000 2.266 220 K HA 0.445 4.754 4.320 -0.017 0.000 0.274 220 K C -1.047 175.476 176.600 -0.128 0.000 1.090 220 K CA -0.170 56.059 56.287 -0.096 0.000 0.925 220 K CB 0.064 32.523 32.500 -0.069 0.000 1.225 220 K HN 0.640 nan 8.250 nan 0.000 0.458 221 I N 3.225 123.690 120.570 -0.176 0.000 2.342 221 I HA 0.067 4.227 4.170 -0.017 0.000 0.291 221 I C -0.019 175.848 176.117 -0.416 0.000 1.010 221 I CA -0.635 60.468 61.300 -0.330 0.000 1.308 221 I CB 1.082 38.820 38.000 -0.437 0.000 1.400 221 I HN 0.569 nan 8.210 nan 0.000 0.488 222 D N 5.950 126.122 120.400 -0.381 0.000 2.359 222 D HA 0.160 4.790 4.640 -0.017 0.000 0.230 222 D C -0.224 175.887 176.300 -0.316 0.000 1.118 222 D CA -0.126 53.722 54.000 -0.254 0.000 0.844 222 D CB 0.558 41.280 40.800 -0.130 0.000 1.059 222 D HN 0.307 nan 8.370 nan 0.000 0.493 223 Y N 2.205 122.497 120.300 -0.013 0.000 2.524 223 Y HA 0.162 4.702 4.550 -0.017 0.000 0.266 223 Y C 1.165 177.057 175.900 -0.014 0.000 1.180 223 Y CA -0.414 57.676 58.100 -0.017 0.000 1.244 223 Y CB -0.107 38.342 38.460 -0.019 0.000 1.125 223 Y HN 0.259 nan 8.280 nan 0.000 0.524 224 K N 1.667 122.122 120.400 0.091 0.000 2.491 224 K HA -0.120 4.190 4.320 -0.017 0.000 0.279 224 K C -0.067 176.565 176.600 0.054 0.000 1.026 224 K CA 0.719 57.042 56.287 0.061 0.000 1.070 224 K CB 0.085 32.602 32.500 0.029 0.000 0.887 224 K HN 0.337 nan 8.250 nan 0.000 0.481 225 D N 1.765 122.196 120.400 0.052 0.000 3.059 225 D HA -0.205 4.424 4.640 -0.017 0.000 0.220 225 D C 0.859 177.190 176.300 0.052 0.000 1.169 225 D CA 0.912 54.939 54.000 0.045 0.000 0.902 225 D CB -1.315 39.505 40.800 0.032 0.000 1.116 225 D HN 0.402 nan 8.370 nan 0.000 0.417 226 V N 0.331 120.287 119.914 0.069 0.000 2.343 226 V HA -0.246 3.863 4.120 -0.017 0.000 0.247 226 V C 2.472 178.588 176.094 0.036 0.000 1.051 226 V CA 2.941 65.278 62.300 0.062 0.000 1.036 226 V CB -0.306 31.593 31.823 0.126 0.000 0.654 226 V HN 0.444 nan 8.190 nan 0.000 0.451 227 A N -0.334 122.520 122.820 0.056 0.000 1.908 227 A HA -0.261 4.048 4.320 -0.017 0.000 0.218 227 A C 1.947 179.655 177.584 0.207 0.000 1.181 227 A CA 2.199 54.323 52.037 0.145 0.000 0.627 227 A CB -0.570 18.536 19.000 0.176 0.000 0.818 227 A HN 0.681 nan 8.150 nan 0.000 0.445 228 E N 0.041 120.306 120.200 0.108 0.000 2.072 228 E HA -0.104 4.236 4.350 -0.017 0.000 0.190 228 E C 1.920 178.561 176.600 0.069 0.000 0.982 228 E CA 1.279 57.727 56.400 0.080 0.000 0.803 228 E CB -0.231 29.498 29.700 0.049 0.000 0.755 228 E HN 0.750 nan 8.360 nan 0.000 0.453 229 E N 0.410 120.641 120.200 0.053 0.000 2.153 229 E HA -0.143 4.197 4.350 -0.017 0.000 0.194 229 E C 2.028 178.646 176.600 0.029 0.000 0.988 229 E CA 0.722 57.141 56.400 0.032 0.000 0.811 229 E CB -0.123 29.589 29.700 0.019 0.000 0.746 229 E HN 0.295 nan 8.360 nan 0.000 0.466 230 I N 0.770 121.364 120.570 0.039 0.000 2.226 230 I HA -0.250 3.909 4.170 -0.017 0.000 0.245 230 I C 2.533 178.700 176.117 0.083 0.000 1.100 230 I CA 0.822 62.138 61.300 0.027 0.000 1.374 230 I CB -0.164 37.809 38.000 -0.046 0.000 1.057 230 I HN 0.030 nan 8.210 nan 0.000 0.413 231 R N 0.576 121.156 120.500 0.134 0.000 2.096 231 R HA -0.185 4.145 4.340 -0.017 0.000 0.235 231 R C 2.071 178.410 176.300 0.064 0.000 1.127 231 R CA 1.308 57.469 56.100 0.102 0.000 0.968 231 R CB -0.572 29.771 30.300 0.071 0.000 0.861 231 R HN 0.501 nan 8.270 nan 0.000 0.440 232 E N 0.111 120.341 120.200 0.049 0.000 2.072 232 E HA -0.101 4.238 4.350 -0.017 0.000 0.191 232 E C 1.654 178.268 176.600 0.023 0.000 0.985 232 E CA 1.079 57.499 56.400 0.035 0.000 0.801 232 E CB 0.050 29.767 29.700 0.027 0.000 0.750 232 E HN 0.278 nan 8.360 nan 0.000 0.452 233 A N 0.738 123.563 122.820 0.007 0.000 2.067 233 A HA -0.048 4.262 4.320 -0.017 0.000 0.217 233 A C 0.631 178.188 177.584 -0.045 0.000 1.156 233 A CA 1.234 53.255 52.037 -0.027 0.000 0.683 233 A CB -0.259 18.713 19.000 -0.046 0.000 0.808 233 A HN 0.465 nan 8.150 nan 0.000 0.455 234 E N 0.000 120.203 120.200 0.004 0.000 2.725 234 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 234 E CA 0.000 56.435 56.400 0.058 0.000 0.976 234 E CB 0.000 29.787 29.700 0.144 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440