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 1pqw_1_A DATA FIRST_RESID 14 DATA SEQUENCE NEAATFGVAY LTAWHSLCEV GRLSPGERVL IHSATGGVGM AAVSIAKMIG DATA SEQUENCE ARIYTTAGSD AKREMLSRLG VEYVGDSRSV DFADEILELT DGYGVDVVLN DATA SEQUENCE SLAGEAIQRG VQILAPGGRF IELGKKDVYA DASLGLAALA KSASFSVVDL DATA SEQUENCE DLNLKLQPAR YRQLLQHILQ HVADGKLEVL PVT 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.537 175.510 0.045 0.000 1.280 14 N CA 0.000 53.069 53.050 0.032 0.000 0.885 14 N CB 0.000 38.500 38.487 0.022 0.000 1.341 15 E N 1.042 121.268 120.200 0.043 0.000 2.481 15 E HA 0.334 4.684 4.350 -0.001 0.000 0.195 15 E C 1.703 178.356 176.600 0.089 0.000 1.047 15 E CA 0.953 57.390 56.400 0.063 0.000 0.867 15 E CB 0.232 29.959 29.700 0.044 0.000 0.858 15 E HN 0.728 nan 8.360 nan 0.000 0.513 16 A N 1.537 124.398 122.820 0.068 0.000 2.030 16 A HA 0.325 4.644 4.320 -0.001 0.000 0.215 16 A C 2.352 180.014 177.584 0.129 0.000 1.164 16 A CA 0.953 53.038 52.037 0.079 0.000 0.697 16 A CB -0.119 18.901 19.000 0.034 0.000 0.827 16 A HN 0.295 nan 8.150 nan 0.000 0.457 17 A N -1.159 121.720 122.820 0.098 0.000 1.935 17 A HA -0.005 4.314 4.320 -0.001 0.000 0.214 17 A C 2.314 179.964 177.584 0.110 0.000 1.178 17 A CA 2.071 54.163 52.037 0.092 0.000 0.640 17 A CB -1.120 17.913 19.000 0.055 0.000 0.825 17 A HN 0.434 nan 8.150 nan 0.000 0.447 18 T N -1.485 113.138 114.554 0.115 0.000 2.746 18 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 18 T C 1.628 176.423 174.700 0.157 0.000 1.039 18 T CA 1.895 64.062 62.100 0.111 0.000 1.142 18 T CB -0.446 68.482 68.868 0.101 0.000 0.866 18 T HN 0.418 nan 8.240 nan 0.000 0.444 19 F N 1.329 121.333 119.950 0.090 0.000 2.113 19 F HA 0.146 4.672 4.527 -0.001 0.000 0.297 19 F C 2.377 178.293 175.800 0.194 0.000 1.103 19 F CA 1.603 59.694 58.000 0.151 0.000 1.248 19 F CB -0.830 38.219 39.000 0.081 0.000 0.999 19 F HN 0.229 nan 8.300 nan 0.000 0.475 20 G N -0.028 108.933 108.800 0.267 0.000 2.421 20 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 20 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 20 G C 1.736 176.674 174.900 0.064 0.000 1.171 20 G CA 1.161 46.360 45.100 0.164 0.000 0.775 20 G HN 0.338 nan 8.290 nan 0.000 0.543 21 V N 1.371 121.315 119.914 0.051 0.000 2.407 21 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 21 V C 3.269 179.354 176.094 -0.016 0.000 1.055 21 V CA 2.006 64.314 62.300 0.014 0.000 1.049 21 V CB -0.585 31.244 31.823 0.011 0.000 0.662 21 V HN 0.483 nan 8.190 nan 0.000 0.455 22 A N -1.629 121.164 122.820 -0.045 0.000 1.929 22 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 22 A C 2.030 179.470 177.584 -0.240 0.000 1.176 22 A CA 1.444 53.404 52.037 -0.129 0.000 0.628 22 A CB -0.573 18.348 19.000 -0.131 0.000 0.816 22 A HN 0.571 nan 8.150 nan 0.000 0.444 23 Y N -1.335 118.792 120.300 -0.288 0.000 2.420 23 Y HA 0.023 4.572 4.550 -0.001 0.000 0.292 23 Y C 2.064 177.974 175.900 0.017 0.000 1.119 23 Y CA 0.561 58.537 58.100 -0.207 0.000 1.229 23 Y CB 0.104 38.290 38.460 -0.457 0.000 1.026 23 Y HN 0.218 nan 8.280 nan 0.000 0.554 24 L N -0.606 120.698 121.223 0.135 0.000 2.056 24 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 24 L C 2.255 179.261 176.870 0.226 0.000 1.078 24 L CA 1.914 56.873 54.840 0.199 0.000 0.749 24 L CB -1.228 40.932 42.059 0.168 0.000 0.901 24 L HN 0.133 nan 8.230 nan 0.000 0.433 25 T N -0.638 113.982 114.554 0.109 0.000 2.777 25 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 25 T C 1.913 176.657 174.700 0.072 0.000 1.040 25 T CA 1.246 63.404 62.100 0.096 0.000 1.141 25 T CB -0.293 68.582 68.868 0.012 0.000 0.868 25 T HN 0.396 nan 8.240 nan 0.000 0.444 26 A N 0.980 123.791 122.820 -0.015 0.000 1.930 26 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 26 A C 2.148 179.735 177.584 0.004 0.000 1.175 26 A CA 1.028 53.017 52.037 -0.081 0.000 0.627 26 A CB -0.870 17.986 19.000 -0.240 0.000 0.815 26 A HN 0.671 nan 8.150 nan 0.000 0.443 27 W N 0.262 121.542 121.300 -0.034 0.000 2.378 27 W HA -0.170 4.489 4.660 -0.001 0.000 0.313 27 W C 2.164 178.712 176.519 0.048 0.000 1.197 27 W CA 2.009 59.363 57.345 0.015 0.000 1.304 27 W CB -0.849 28.649 29.460 0.063 0.000 1.148 27 W HN 0.659 nan 8.180 nan 0.000 0.494 28 H N 0.163 119.443 119.070 0.351 0.000 2.352 28 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 28 H C 2.315 177.705 175.328 0.103 0.000 1.097 28 H CA 2.869 59.065 56.048 0.247 0.000 1.311 28 H CB -0.357 29.565 29.762 0.266 0.000 1.377 28 H HN -0.113 nan 8.280 nan 0.000 0.504 29 S N -0.248 115.411 115.700 -0.067 0.000 2.355 29 S HA -0.068 4.402 4.470 -0.001 0.000 0.222 29 S C 2.297 176.775 174.600 -0.202 0.000 1.031 29 S CA 1.337 59.423 58.200 -0.191 0.000 0.993 29 S CB -0.173 62.953 63.200 -0.123 0.000 0.859 29 S HN 0.361 nan 8.310 nan 0.000 0.453 30 L N 0.144 121.258 121.223 -0.181 0.000 2.127 30 L HA -0.007 4.332 4.340 -0.001 0.000 0.203 30 L C 2.314 179.045 176.870 -0.231 0.000 1.080 30 L CA 0.741 55.453 54.840 -0.212 0.000 0.768 30 L CB -0.470 41.447 42.059 -0.238 0.000 0.924 30 L HN 0.417 nan 8.230 nan 0.000 0.444 31 C N -0.559 118.574 119.300 -0.278 0.000 2.519 31 C HA 0.013 4.473 4.460 -0.001 0.000 0.281 31 C C 2.540 177.477 174.990 -0.087 0.000 1.331 31 C CA 0.031 58.898 59.018 -0.252 0.000 1.725 31 C CB -0.310 27.135 27.740 -0.492 0.000 2.079 31 C HN 0.481 nan 8.230 nan 0.000 0.496 32 E N 0.711 120.888 120.200 -0.038 0.000 2.099 32 E HA -0.041 4.309 4.350 -0.001 0.000 0.191 32 E C 2.043 178.583 176.600 -0.100 0.000 0.962 32 E CA 0.901 57.293 56.400 -0.013 0.000 0.826 32 E CB -0.032 29.730 29.700 0.103 0.000 0.788 32 E HN 0.405 nan 8.360 nan 0.000 0.461 33 V N 0.441 120.223 119.914 -0.220 0.000 2.825 33 V HA 0.039 4.159 4.120 -0.001 0.000 0.246 33 V C 2.100 178.109 176.094 -0.143 0.000 1.068 33 V CA 1.570 63.752 62.300 -0.197 0.000 1.088 33 V CB 0.145 31.789 31.823 -0.297 0.000 0.733 33 V HN 0.351 nan 8.190 nan 0.000 0.468 34 G N -0.635 108.071 108.800 -0.155 0.000 2.744 34 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.211 34 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.211 34 G C 0.936 175.775 174.900 -0.101 0.000 1.146 34 G CA 0.011 45.032 45.100 -0.132 0.000 0.787 34 G HN 0.435 nan 8.290 nan 0.000 0.534 35 R N -1.060 119.383 120.500 -0.096 0.000 3.741 35 R HA -0.142 4.198 4.340 -0.001 0.000 0.292 35 R C 0.157 176.411 176.300 -0.076 0.000 1.176 35 R CA 0.139 56.196 56.100 -0.071 0.000 0.794 35 R CB -2.372 27.901 30.300 -0.046 0.000 1.213 35 R HN 0.355 nan 8.270 nan 0.000 0.494 36 L N 2.465 123.625 121.223 -0.104 0.000 2.660 36 L HA -0.021 4.318 4.340 -0.001 0.000 0.272 36 L C 0.905 177.724 176.870 -0.084 0.000 1.194 36 L CA 1.056 55.837 54.840 -0.097 0.000 0.945 36 L CB 0.250 42.231 42.059 -0.130 0.000 1.212 36 L HN 0.335 nan 8.230 nan 0.000 0.490 37 S N 5.246 120.914 115.700 -0.053 0.000 2.664 37 S HA 0.651 5.121 4.470 -0.001 0.000 0.304 37 S C -2.621 171.961 174.600 -0.030 0.000 1.099 37 S CA -1.782 56.394 58.200 -0.040 0.000 1.003 37 S CB 1.697 64.883 63.200 -0.023 0.000 1.092 37 S HN 0.403 nan 8.310 nan 0.000 0.525 38 P HA 0.180 nan 4.420 nan 0.000 0.261 38 P C 1.071 178.364 177.300 -0.012 0.000 1.165 38 P CA 1.868 64.957 63.100 -0.018 0.000 0.759 38 P CB -0.107 31.585 31.700 -0.012 0.000 0.772 39 G N 1.725 110.521 108.800 -0.008 0.000 2.184 39 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 39 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 39 G C 0.192 175.097 174.900 0.009 0.000 0.975 39 G CA -0.127 44.971 45.100 -0.003 0.000 0.642 39 G HN 0.555 nan 8.290 nan 0.000 0.536 40 E N 0.203 120.411 120.200 0.014 0.000 2.374 40 E HA 0.437 4.786 4.350 -0.001 0.000 0.260 40 E C 0.535 177.174 176.600 0.064 0.000 1.101 40 E CA -0.482 55.940 56.400 0.036 0.000 0.907 40 E CB 0.567 30.279 29.700 0.019 0.000 1.014 40 E HN 0.332 nan 8.360 nan 0.000 0.427 41 R N 0.888 121.443 120.500 0.093 0.000 2.265 41 R HA 0.358 4.697 4.340 -0.001 0.000 0.319 41 R C -0.857 175.467 176.300 0.039 0.000 1.006 41 R CA -0.488 55.684 56.100 0.119 0.000 0.880 41 R CB 1.514 31.838 30.300 0.041 0.000 1.077 41 R HN 0.182 nan 8.270 nan 0.000 0.454 42 V N 5.737 125.701 119.914 0.084 0.000 2.531 42 V HA 0.359 4.479 4.120 -0.001 0.000 0.301 42 V C -0.832 175.274 176.094 0.020 0.000 1.034 42 V CA -0.867 61.429 62.300 -0.006 0.000 0.865 42 V CB 1.755 33.554 31.823 -0.040 0.000 0.995 42 V HN 0.648 nan 8.190 nan 0.000 0.424 43 L N 7.910 129.072 121.223 -0.102 0.000 2.257 43 L HA 0.603 4.942 4.340 -0.001 0.000 0.290 43 L C -0.890 175.806 176.870 -0.290 0.000 1.044 43 L CA -0.432 54.315 54.840 -0.155 0.000 0.810 43 L CB 1.178 43.077 42.059 -0.266 0.000 1.193 43 L HN 0.650 nan 8.230 nan 0.000 0.425 44 I N 4.525 124.960 120.570 -0.224 0.000 2.354 44 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 44 I C -0.286 175.698 176.117 -0.222 0.000 1.007 44 I CA -0.568 60.595 61.300 -0.228 0.000 1.167 44 I CB 1.220 39.142 38.000 -0.130 0.000 1.320 44 I HN 0.603 nan 8.210 nan 0.000 0.458 45 H N 3.949 122.925 119.070 -0.157 0.000 2.562 45 H HA 0.194 4.750 4.556 -0.001 0.000 0.352 45 H C 0.622 175.880 175.328 -0.115 0.000 1.125 45 H CA -0.152 55.797 56.048 -0.165 0.000 1.379 45 H CB 0.975 30.615 29.762 -0.204 0.000 1.464 45 H HN 0.699 nan 8.280 nan 0.000 0.563 46 S N 0.896 116.625 115.700 0.049 0.000 3.614 46 S HA -0.270 4.200 4.470 -0.001 0.000 0.360 46 S C 1.492 176.081 174.600 -0.018 0.000 1.023 46 S CA 0.243 58.445 58.200 0.002 0.000 1.114 46 S CB -1.345 61.853 63.200 -0.002 0.000 0.907 46 S HN 0.886 nan 8.310 nan 0.000 0.470 47 A N 0.237 123.041 122.820 -0.026 0.000 2.139 47 A HA -0.114 4.205 4.320 -0.001 0.000 0.221 47 A C 2.109 179.671 177.584 -0.036 0.000 1.159 47 A CA 2.134 54.145 52.037 -0.043 0.000 0.662 47 A CB -0.650 18.322 19.000 -0.046 0.000 0.796 47 A HN 0.624 nan 8.150 nan 0.000 0.463 48 T N -0.197 114.342 114.554 -0.025 0.000 3.067 48 T HA 0.213 4.562 4.350 -0.001 0.000 0.261 48 T C 1.147 175.840 174.700 -0.011 0.000 1.110 48 T CA 0.574 62.665 62.100 -0.015 0.000 1.113 48 T CB -0.244 68.618 68.868 -0.011 0.000 0.917 48 T HN 0.573 nan 8.240 nan 0.000 0.499 49 G N -0.157 108.632 108.800 -0.018 0.000 2.634 49 G HA2 0.431 4.391 3.960 -0.001 0.000 0.255 49 G HA3 0.431 4.391 3.960 -0.001 0.000 0.255 49 G C 1.274 176.160 174.900 -0.023 0.000 1.205 49 G CA -0.129 44.962 45.100 -0.015 0.000 0.884 49 G HN 0.221 nan 8.290 nan 0.000 0.549 50 G N -0.810 107.982 108.800 -0.014 0.000 2.553 50 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 50 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 50 G C 1.726 176.571 174.900 -0.092 0.000 1.195 50 G CA 1.536 46.624 45.100 -0.019 0.000 0.779 50 G HN 0.520 nan 8.290 nan 0.000 0.577 51 V N 1.639 121.493 119.914 -0.100 0.000 2.407 51 V HA -0.085 4.035 4.120 -0.001 0.000 0.248 51 V C 3.142 179.136 176.094 -0.166 0.000 1.055 51 V CA 2.048 64.257 62.300 -0.152 0.000 1.049 51 V CB -1.086 30.676 31.823 -0.102 0.000 0.662 51 V HN 0.491 nan 8.190 nan 0.000 0.455 52 G N -0.619 108.115 108.800 -0.111 0.000 2.446 52 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 52 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 52 G C 1.505 176.340 174.900 -0.109 0.000 1.168 52 G CA 1.009 46.049 45.100 -0.101 0.000 0.771 52 G HN 0.328 nan 8.290 nan 0.000 0.551 53 M N 1.030 120.575 119.600 -0.092 0.000 2.319 53 M HA 0.158 4.637 4.480 -0.001 0.000 0.265 53 M C 2.918 179.143 176.300 -0.126 0.000 1.068 53 M CA 0.908 56.170 55.300 -0.064 0.000 1.118 53 M CB -0.969 31.630 32.600 -0.001 0.000 1.395 53 M HN 0.330 nan 8.290 nan 0.000 0.435 54 A N 0.117 122.756 122.820 -0.302 0.000 1.898 54 A HA 0.044 4.364 4.320 -0.001 0.000 0.216 54 A C 2.409 179.738 177.584 -0.425 0.000 1.181 54 A CA 1.855 53.463 52.037 -0.715 0.000 0.620 54 A CB -0.784 17.479 19.000 -1.229 0.000 0.819 54 A HN 0.443 nan 8.150 nan 0.000 0.442 55 A N -0.546 122.102 122.820 -0.287 0.000 1.898 55 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 55 A C 2.224 179.722 177.584 -0.143 0.000 1.181 55 A CA 1.735 53.651 52.037 -0.202 0.000 0.620 55 A CB -0.867 18.029 19.000 -0.174 0.000 0.819 55 A HN 0.356 nan 8.150 nan 0.000 0.442 56 V N -0.033 119.814 119.914 -0.111 0.000 2.295 56 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 56 V C 2.807 178.876 176.094 -0.041 0.000 1.049 56 V CA 2.314 64.573 62.300 -0.067 0.000 1.024 56 V CB -0.904 30.891 31.823 -0.047 0.000 0.648 56 V HN 0.570 nan 8.190 nan 0.000 0.447 57 S N 0.174 115.864 115.700 -0.016 0.000 2.359 57 S HA -0.195 4.274 4.470 -0.001 0.000 0.223 57 S C 1.889 176.514 174.600 0.042 0.000 1.039 57 S CA 2.011 60.247 58.200 0.060 0.000 1.042 57 S CB -0.431 62.880 63.200 0.186 0.000 0.915 57 S HN 0.509 nan 8.310 nan 0.000 0.439 58 I N 1.725 122.291 120.570 -0.006 0.000 2.286 58 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 58 I C 2.692 178.734 176.117 -0.126 0.000 1.115 58 I CA 1.041 62.293 61.300 -0.081 0.000 1.392 58 I CB -0.530 37.357 38.000 -0.188 0.000 1.065 58 I HN 0.272 nan 8.210 nan 0.000 0.418 59 A N 0.795 123.548 122.820 -0.111 0.000 1.940 59 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 59 A C 2.313 179.861 177.584 -0.060 0.000 1.176 59 A CA 1.646 53.625 52.037 -0.096 0.000 0.631 59 A CB -0.424 18.529 19.000 -0.079 0.000 0.814 59 A HN 0.341 nan 8.150 nan 0.000 0.446 60 K N -1.218 119.161 120.400 -0.035 0.000 2.155 60 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 60 K C 2.108 178.704 176.600 -0.007 0.000 1.052 60 K CA 1.252 57.531 56.287 -0.014 0.000 0.948 60 K CB -0.218 32.284 32.500 0.003 0.000 0.728 60 K HN 0.643 nan 8.250 nan 0.000 0.448 61 M N 0.948 120.544 119.600 -0.007 0.000 2.067 61 M HA -0.170 4.310 4.480 -0.001 0.000 0.260 61 M C 1.952 178.241 176.300 -0.018 0.000 1.069 61 M CA 1.695 57.001 55.300 0.009 0.000 1.117 61 M CB -0.046 32.566 32.600 0.020 0.000 1.334 61 M HN 0.073 nan 8.290 nan 0.000 0.407 62 I N 0.021 120.552 120.570 -0.066 0.000 2.286 62 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 62 I C 1.360 177.454 176.117 -0.039 0.000 1.115 62 I CA 1.321 62.578 61.300 -0.071 0.000 1.392 62 I CB -0.518 37.410 38.000 -0.120 0.000 1.065 62 I HN 0.724 nan 8.210 nan 0.000 0.418 63 G N 0.851 109.631 108.800 -0.033 0.000 2.167 63 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.194 63 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.194 63 G C 0.142 175.031 174.900 -0.018 0.000 1.027 63 G CA -0.133 44.955 45.100 -0.019 0.000 0.717 63 G HN 0.596 nan 8.290 nan 0.000 0.501 64 A N -0.026 122.780 122.820 -0.023 0.000 2.257 64 A HA 0.829 5.148 4.320 -0.001 0.000 0.289 64 A C 0.728 178.320 177.584 0.012 0.000 1.095 64 A CA -0.506 51.527 52.037 -0.006 0.000 0.836 64 A CB 0.512 19.502 19.000 -0.018 0.000 1.111 64 A HN 0.401 nan 8.150 nan 0.000 0.497 65 R N 0.799 121.334 120.500 0.058 0.000 2.202 65 R HA 0.324 4.664 4.340 -0.001 0.000 0.334 65 R C -1.105 175.273 176.300 0.131 0.000 1.036 65 R CA 0.112 56.262 56.100 0.084 0.000 0.878 65 R CB 0.191 30.606 30.300 0.191 0.000 1.067 65 R HN 0.580 nan 8.270 nan 0.000 0.457 66 I N 4.392 124.957 120.570 -0.008 0.000 2.304 66 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 66 I C -0.493 175.569 176.117 -0.091 0.000 1.018 66 I CA -0.632 60.672 61.300 0.007 0.000 1.260 66 I CB 0.374 38.353 38.000 -0.034 0.000 1.390 66 I HN 0.304 nan 8.210 nan 0.000 0.475 67 Y N 4.437 124.759 120.300 0.037 0.000 2.335 67 Y HA 0.490 5.039 4.550 -0.000 0.000 0.338 67 Y C 0.783 176.735 175.900 0.087 0.000 0.977 67 Y CA -0.797 57.392 58.100 0.149 0.000 1.114 67 Y CB 1.876 40.408 38.460 0.120 0.000 1.182 67 Y HN 0.577 nan 8.280 nan 0.000 0.463 68 T N -1.339 113.329 114.554 0.190 0.000 2.883 68 T HA 0.847 5.197 4.350 -0.001 0.000 0.284 68 T C -0.542 174.166 174.700 0.013 0.000 1.041 68 T CA -0.832 61.290 62.100 0.037 0.000 1.007 68 T CB 2.154 71.000 68.868 -0.036 0.000 1.220 68 T HN 0.464 nan 8.240 nan 0.000 0.552 69 T N -0.246 114.304 114.554 -0.006 0.000 2.942 69 T HA 0.727 5.076 4.350 -0.001 0.000 0.327 69 T C -1.675 173.020 174.700 -0.009 0.000 1.360 69 T CA -0.155 61.953 62.100 0.013 0.000 1.055 69 T CB 1.319 70.280 68.868 0.155 0.000 1.261 69 T HN 1.280 nan 8.240 nan 0.000 0.485 70 A N 1.067 123.874 122.820 -0.022 0.000 2.612 70 A HA 0.773 5.093 4.320 -0.001 0.000 0.293 70 A C 0.855 178.431 177.584 -0.013 0.000 1.075 70 A CA -0.069 51.956 52.037 -0.020 0.000 0.680 70 A CB 0.905 19.887 19.000 -0.030 0.000 1.279 70 A HN 0.955 nan 8.150 nan 0.000 0.411 71 G N -0.077 108.717 108.800 -0.009 0.000 2.551 71 G HA2 0.362 4.321 3.960 -0.001 0.000 0.216 71 G HA3 0.362 4.321 3.960 -0.001 0.000 0.216 71 G C 0.659 175.558 174.900 -0.002 0.000 1.137 71 G CA 1.270 46.368 45.100 -0.003 0.000 0.798 71 G HN 1.598 nan 8.290 nan 0.000 0.536 72 S N -0.846 114.850 115.700 -0.006 0.000 2.634 72 S HA 0.409 4.879 4.470 -0.001 0.000 0.296 72 S C 0.158 174.752 174.600 -0.010 0.000 1.104 72 S CA -0.622 57.575 58.200 -0.005 0.000 0.920 72 S CB 2.160 65.358 63.200 -0.003 0.000 1.111 72 S HN -0.041 nan 8.310 nan 0.000 0.493 73 D N 1.296 121.691 120.400 -0.008 0.000 2.097 73 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 73 D C 2.183 178.475 176.300 -0.014 0.000 0.989 73 D CA 1.790 55.784 54.000 -0.011 0.000 0.827 73 D CB -0.662 40.134 40.800 -0.007 0.000 0.966 73 D HN 0.692 nan 8.370 nan 0.000 0.456 74 A N 1.499 124.313 122.820 -0.009 0.000 1.908 74 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 74 A C 2.098 179.675 177.584 -0.012 0.000 1.181 74 A CA 1.507 53.539 52.037 -0.009 0.000 0.627 74 A CB -0.370 18.627 19.000 -0.005 0.000 0.818 74 A HN 0.157 nan 8.150 nan 0.000 0.445 75 K N -0.845 119.548 120.400 -0.013 0.000 2.103 75 K HA -0.053 4.266 4.320 -0.001 0.000 0.204 75 K C 2.309 178.893 176.600 -0.026 0.000 1.052 75 K CA 1.128 57.406 56.287 -0.016 0.000 0.945 75 K CB -0.159 32.333 32.500 -0.013 0.000 0.722 75 K HN 0.357 nan 8.250 nan 0.000 0.443 76 R N 0.756 121.237 120.500 -0.032 0.000 2.092 76 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 76 R C 2.479 178.749 176.300 -0.050 0.000 1.119 76 R CA 1.248 57.318 56.100 -0.051 0.000 0.970 76 R CB -0.080 30.186 30.300 -0.056 0.000 0.864 76 R HN 0.105 nan 8.270 nan 0.000 0.440 77 E N 0.662 120.841 120.200 -0.035 0.000 2.106 77 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 77 E C 1.762 178.346 176.600 -0.027 0.000 0.984 77 E CA 0.926 57.308 56.400 -0.030 0.000 0.806 77 E CB -0.129 29.558 29.700 -0.020 0.000 0.750 77 E HN 0.249 nan 8.360 nan 0.000 0.458 78 M N -0.361 119.225 119.600 -0.023 0.000 2.374 78 M HA 0.016 4.495 4.480 -0.001 0.000 0.264 78 M C 1.977 178.264 176.300 -0.022 0.000 1.067 78 M CA 1.282 56.572 55.300 -0.017 0.000 1.103 78 M CB -0.378 32.216 32.600 -0.011 0.000 1.402 78 M HN 0.291 nan 8.290 nan 0.000 0.444 79 L N -0.252 120.951 121.223 -0.034 0.000 2.162 79 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 79 L C 2.483 179.325 176.870 -0.048 0.000 1.086 79 L CA 1.234 56.049 54.840 -0.042 0.000 0.778 79 L CB -0.430 41.594 42.059 -0.057 0.000 0.928 79 L HN 0.374 nan 8.230 nan 0.000 0.446 80 S N -0.585 115.084 115.700 -0.052 0.000 2.474 80 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 80 S C 1.931 176.510 174.600 -0.036 0.000 0.997 80 S CA 0.508 58.677 58.200 -0.052 0.000 0.949 80 S CB -0.301 62.868 63.200 -0.052 0.000 0.766 80 S HN 0.373 nan 8.310 nan 0.000 0.517 81 R N 0.372 120.856 120.500 -0.028 0.000 2.200 81 R HA 0.319 4.658 4.340 -0.001 0.000 0.208 81 R C 1.624 177.914 176.300 -0.017 0.000 1.033 81 R CA 0.498 56.587 56.100 -0.019 0.000 1.000 81 R CB -0.304 29.988 30.300 -0.013 0.000 0.906 81 R HN 0.417 nan 8.270 nan 0.000 0.462 82 L N 0.007 121.218 121.223 -0.020 0.000 2.552 82 L HA 0.126 4.466 4.340 -0.001 0.000 0.227 82 L C 0.650 177.506 176.870 -0.023 0.000 1.146 82 L CA 0.298 55.128 54.840 -0.016 0.000 0.858 82 L CB -0.079 41.971 42.059 -0.016 0.000 0.969 82 L HN 0.352 nan 8.230 nan 0.000 0.451 83 G N 1.456 110.237 108.800 -0.030 0.000 2.417 83 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.291 83 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.291 83 G C -0.142 174.727 174.900 -0.051 0.000 1.094 83 G CA 0.196 45.275 45.100 -0.036 0.000 1.146 83 G HN 0.223 nan 8.290 nan 0.000 0.519 84 V N -2.608 117.266 119.914 -0.067 0.000 2.881 84 V HA 0.720 4.840 4.120 -0.001 0.000 0.316 84 V C 1.139 177.155 176.094 -0.131 0.000 1.070 84 V CA -0.337 61.905 62.300 -0.097 0.000 0.976 84 V CB 1.916 33.685 31.823 -0.091 0.000 1.038 84 V HN 0.323 nan 8.190 nan 0.000 0.446 85 E N 0.657 120.721 120.200 -0.226 0.000 2.418 85 E HA 0.071 4.421 4.350 -0.001 0.000 0.197 85 E C -0.759 175.726 176.600 -0.191 0.000 1.026 85 E CA 0.996 57.230 56.400 -0.277 0.000 0.862 85 E CB 0.231 29.644 29.700 -0.478 0.000 0.799 85 E HN 0.722 nan 8.360 nan 0.000 0.518 86 Y N -1.159 118.954 120.300 -0.312 0.000 2.565 86 Y HA 0.264 4.813 4.550 -0.001 0.000 0.330 86 Y C -1.931 173.941 175.900 -0.047 0.000 1.150 86 Y CA -0.991 57.031 58.100 -0.130 0.000 1.055 86 Y CB 1.326 39.767 38.460 -0.030 0.000 1.337 86 Y HN -0.349 nan 8.280 nan 0.000 0.457 87 V N 5.590 125.005 119.914 -0.832 0.000 2.509 87 V HA 0.709 4.829 4.120 -0.001 0.000 0.289 87 V C 0.138 175.704 176.094 -0.881 0.000 1.026 87 V CA -0.024 61.885 62.300 -0.652 0.000 0.872 87 V CB 1.124 32.769 31.823 -0.296 0.000 1.017 87 V HN 1.060 nan 8.190 nan 0.000 0.436 88 G N 1.853 110.175 108.800 -0.797 0.000 2.601 88 G HA2 0.509 4.469 3.960 -0.001 0.000 0.317 88 G HA3 0.509 4.469 3.960 -0.001 0.000 0.317 88 G C -1.179 173.698 174.900 -0.039 0.000 1.246 88 G CA -0.367 44.561 45.100 -0.287 0.000 1.012 88 G HN 0.529 nan 8.290 nan 0.000 0.494 89 D N -0.640 119.811 120.400 0.086 0.000 2.280 89 D HA 0.223 4.862 4.640 -0.001 0.000 0.243 89 D C 1.675 178.031 176.300 0.093 0.000 1.129 89 D CA -0.149 53.895 54.000 0.074 0.000 0.848 89 D CB 1.477 42.329 40.800 0.088 0.000 1.107 89 D HN 0.190 nan 8.370 nan 0.000 0.471 90 S N 4.100 119.815 115.700 0.026 0.000 2.481 90 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 90 S C 1.399 175.996 174.600 -0.005 0.000 0.996 90 S CA 0.228 58.410 58.200 -0.030 0.000 0.942 90 S CB 0.166 63.339 63.200 -0.044 0.000 0.768 90 S HN 0.384 nan 8.310 nan 0.000 0.520 91 R N 1.261 121.780 120.500 0.032 0.000 2.320 91 R HA 0.381 4.720 4.340 -0.001 0.000 0.211 91 R C 0.606 176.946 176.300 0.067 0.000 0.931 91 R CA 0.099 56.221 56.100 0.037 0.000 1.071 91 R CB -0.370 29.947 30.300 0.028 0.000 1.025 91 R HN 0.492 nan 8.270 nan 0.000 0.495 92 S N -1.420 114.350 115.700 0.116 0.000 2.709 92 S HA 0.407 4.876 4.470 -0.001 0.000 0.302 92 S C 0.465 175.205 174.600 0.233 0.000 1.127 92 S CA -0.628 57.656 58.200 0.140 0.000 0.905 92 S CB 2.058 65.335 63.200 0.129 0.000 1.151 92 S HN -0.138 nan 8.310 nan 0.000 0.510 93 V N 2.174 122.148 119.914 0.099 0.000 3.528 93 V HA 0.177 4.297 4.120 -0.001 0.000 0.294 93 V C 0.739 176.664 176.094 -0.281 0.000 1.404 93 V CA 0.173 62.411 62.300 -0.104 0.000 1.065 93 V CB 0.246 32.008 31.823 -0.100 0.000 0.904 93 V HN 0.790 nan 8.190 nan 0.000 0.435 94 D N 1.405 121.786 120.400 -0.032 0.000 2.221 94 D HA -0.211 4.429 4.640 -0.001 0.000 0.204 94 D C 1.958 178.274 176.300 0.026 0.000 0.982 94 D CA 1.463 55.462 54.000 -0.001 0.000 0.857 94 D CB -0.227 40.627 40.800 0.091 0.000 0.934 94 D HN 0.653 nan 8.370 nan 0.000 0.475 95 F N 0.689 120.739 119.950 0.168 0.000 2.154 95 F HA -0.115 4.411 4.527 -0.001 0.000 0.301 95 F C 2.176 178.024 175.800 0.080 0.000 1.087 95 F CA 0.927 59.066 58.000 0.231 0.000 1.274 95 F CB -0.960 38.251 39.000 0.350 0.000 1.009 95 F HN -0.052 nan 8.300 nan 0.000 0.485 96 A N 0.975 123.402 122.820 -0.655 0.000 1.865 96 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 96 A C 2.038 179.527 177.584 -0.158 0.000 1.191 96 A CA 2.137 53.950 52.037 -0.372 0.000 0.623 96 A CB -1.156 17.553 19.000 -0.485 0.000 0.826 96 A HN 0.488 nan 8.150 nan 0.000 0.444 97 D N -0.675 119.641 120.400 -0.139 0.000 2.183 97 D HA -0.083 4.556 4.640 -0.001 0.000 0.203 97 D C 1.934 178.212 176.300 -0.036 0.000 0.969 97 D CA 1.198 55.156 54.000 -0.071 0.000 0.842 97 D CB -0.338 40.430 40.800 -0.053 0.000 0.957 97 D HN 0.650 nan 8.370 nan 0.000 0.484 98 E N 0.334 120.532 120.200 -0.004 0.000 2.110 98 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 98 E C 2.269 178.814 176.600 -0.091 0.000 0.988 98 E CA 0.519 56.937 56.400 0.029 0.000 0.804 98 E CB 0.085 29.900 29.700 0.193 0.000 0.745 98 E HN 0.314 nan 8.360 nan 0.000 0.458 99 I N 0.720 121.175 120.570 -0.191 0.000 2.353 99 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 99 I C 2.251 178.295 176.117 -0.122 0.000 1.119 99 I CA 0.703 61.852 61.300 -0.252 0.000 1.417 99 I CB -0.096 37.724 38.000 -0.300 0.000 1.078 99 I HN 0.117 nan 8.210 nan 0.000 0.421 100 L N 0.424 121.595 121.223 -0.086 0.000 2.083 100 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 100 L C 2.537 179.395 176.870 -0.019 0.000 1.083 100 L CA 1.199 56.008 54.840 -0.052 0.000 0.752 100 L CB -0.400 41.628 42.059 -0.051 0.000 0.899 100 L HN 0.210 nan 8.230 nan 0.000 0.433 101 E N 0.361 120.553 120.200 -0.015 0.000 2.150 101 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 101 E C 1.920 178.535 176.600 0.025 0.000 0.985 101 E CA 0.887 57.292 56.400 0.009 0.000 0.814 101 E CB -0.092 29.618 29.700 0.016 0.000 0.752 101 E HN 0.246 nan 8.360 nan 0.000 0.466 102 L N 0.031 121.270 121.223 0.027 0.000 2.313 102 L HA 0.038 4.377 4.340 -0.001 0.000 0.214 102 L C 1.647 178.566 176.870 0.080 0.000 1.119 102 L CA 1.908 56.788 54.840 0.067 0.000 0.809 102 L CB -0.247 41.871 42.059 0.099 0.000 0.933 102 L HN 0.284 nan 8.230 nan 0.000 0.449 103 T N -5.515 109.075 114.554 0.060 0.000 3.174 103 T HA 0.193 4.543 4.350 -0.001 0.000 0.269 103 T C 0.712 175.456 174.700 0.074 0.000 1.017 103 T CA 0.216 62.363 62.100 0.079 0.000 0.899 103 T CB -0.142 68.784 68.868 0.097 0.000 1.077 103 T HN 0.234 nan 8.240 nan 0.000 0.552 104 D N 1.121 121.549 120.400 0.048 0.000 2.983 104 D HA -0.184 4.456 4.640 -0.001 0.000 0.225 104 D C 1.252 177.579 176.300 0.044 0.000 1.174 104 D CA 1.979 56.002 54.000 0.039 0.000 0.831 104 D CB -1.513 39.309 40.800 0.036 0.000 1.104 104 D HN 1.039 nan 8.370 nan 0.000 0.421 105 G N -1.771 107.053 108.800 0.040 0.000 2.201 105 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.212 105 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.212 105 G C 0.661 175.580 174.900 0.033 0.000 0.994 105 G CA 0.681 45.794 45.100 0.022 0.000 0.644 105 G HN 0.448 nan 8.290 nan 0.000 0.508 106 Y N 1.417 121.689 120.300 -0.046 0.000 2.114 106 Y HA 0.278 4.828 4.550 -0.001 0.000 0.284 106 Y C 2.214 178.069 175.900 -0.074 0.000 1.143 106 Y CA 3.902 61.971 58.100 -0.052 0.000 1.135 106 Y CB -0.213 38.218 38.460 -0.049 0.000 0.980 106 Y HN 1.537 nan 8.280 nan 0.000 0.499 107 G N -0.311 108.445 108.800 -0.074 0.000 2.578 107 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.232 107 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.232 107 G C -1.150 173.620 174.900 -0.218 0.000 1.176 107 G CA -0.358 44.625 45.100 -0.195 0.000 0.968 107 G HN 0.495 nan 8.290 nan 0.000 0.583 108 V N 1.151 120.912 119.914 -0.255 0.000 3.040 108 V HA 0.589 4.709 4.120 -0.001 0.000 0.312 108 V C 0.126 176.128 176.094 -0.152 0.000 1.115 108 V CA 0.095 62.273 62.300 -0.204 0.000 0.998 108 V CB 2.000 33.690 31.823 -0.220 0.000 1.042 108 V HN 0.788 nan 8.190 nan 0.000 0.433 109 D N 0.701 121.064 120.400 -0.062 0.000 2.277 109 D HA 0.114 4.753 4.640 -0.001 0.000 0.209 109 D C 0.153 176.419 176.300 -0.057 0.000 0.970 109 D CA 1.250 55.228 54.000 -0.037 0.000 0.874 109 D CB 1.638 42.460 40.800 0.038 0.000 0.982 109 D HN 0.283 nan 8.370 nan 0.000 0.504 110 V N 0.561 120.428 119.914 -0.078 0.000 2.851 110 V HA 0.417 4.537 4.120 -0.001 0.000 0.307 110 V C -1.648 174.348 176.094 -0.164 0.000 1.129 110 V CA -0.645 61.588 62.300 -0.111 0.000 0.932 110 V CB 2.496 34.248 31.823 -0.118 0.000 1.024 110 V HN -0.231 nan 8.190 nan 0.000 0.426 111 V N 7.514 127.286 119.914 -0.236 0.000 2.350 111 V HA 0.404 4.524 4.120 -0.001 0.000 0.285 111 V C 0.004 175.785 176.094 -0.520 0.000 1.014 111 V CA -0.529 61.555 62.300 -0.360 0.000 0.831 111 V CB 1.586 33.205 31.823 -0.341 0.000 1.000 111 V HN 0.828 nan 8.190 nan 0.000 0.433 112 L N 5.178 126.154 121.223 -0.411 0.000 2.385 112 L HA 0.384 4.724 4.340 -0.001 0.000 0.285 112 L C 0.035 176.693 176.870 -0.355 0.000 1.125 112 L CA 0.224 54.843 54.840 -0.369 0.000 0.890 112 L CB 0.410 42.316 42.059 -0.254 0.000 1.251 112 L HN 0.723 nan 8.230 nan 0.000 0.445 113 N N 1.338 119.776 118.700 -0.436 0.000 2.456 113 N HA 0.240 4.979 4.740 -0.001 0.000 0.288 113 N C 0.370 175.832 175.510 -0.080 0.000 1.059 113 N CA -0.131 52.793 53.050 -0.210 0.000 0.946 113 N CB 1.375 39.652 38.487 -0.351 0.000 1.150 113 N HN 0.456 nan 8.380 nan 0.000 0.479 114 S N 1.998 117.708 115.700 0.016 0.000 2.893 114 S HA 0.292 4.762 4.470 -0.001 0.000 0.258 114 S C -0.106 174.515 174.600 0.036 0.000 1.034 114 S CA -0.553 57.660 58.200 0.023 0.000 1.167 114 S CB -0.402 62.799 63.200 0.002 0.000 1.137 114 S HN 0.354 nan 8.310 nan 0.000 0.650 115 L N 2.158 123.398 121.223 0.028 0.000 2.379 115 L HA 0.844 5.184 4.340 -0.001 0.000 0.269 115 L C 0.546 177.466 176.870 0.083 0.000 1.084 115 L CA -0.645 54.195 54.840 -0.000 0.000 0.802 115 L CB 1.302 43.274 42.059 -0.145 0.000 1.175 115 L HN 0.324 nan 8.230 nan 0.000 0.448 116 A N 0.976 123.839 122.820 0.073 0.000 2.288 116 A HA 0.892 5.211 4.320 -0.001 0.000 0.328 116 A C 0.343 177.984 177.584 0.095 0.000 1.123 116 A CA 0.191 52.289 52.037 0.102 0.000 0.861 116 A CB 1.087 20.133 19.000 0.076 0.000 1.272 116 A HN 0.980 nan 8.150 nan 0.000 0.490 117 G N -0.325 108.533 108.800 0.097 0.000 2.525 117 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 117 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 117 G C 0.730 175.683 174.900 0.088 0.000 1.238 117 G CA 0.706 45.853 45.100 0.078 0.000 0.926 117 G HN 1.104 nan 8.290 nan 0.000 0.574 118 E N 0.472 120.713 120.200 0.067 0.000 2.333 118 E HA -0.019 4.330 4.350 -0.001 0.000 0.200 118 E C 2.754 179.411 176.600 0.095 0.000 1.010 118 E CA 1.784 58.218 56.400 0.056 0.000 0.841 118 E CB -0.448 29.270 29.700 0.029 0.000 0.757 118 E HN 0.936 nan 8.360 nan 0.000 0.508 119 A N 0.654 123.566 122.820 0.153 0.000 1.972 119 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 119 A C 2.037 179.821 177.584 0.333 0.000 1.169 119 A CA 1.005 53.211 52.037 0.282 0.000 0.635 119 A CB -0.403 18.736 19.000 0.231 0.000 0.810 119 A HN 0.304 nan 8.150 nan 0.000 0.446 120 I N -0.635 120.090 120.570 0.258 0.000 2.179 120 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 120 I C 3.327 179.464 176.117 0.033 0.000 1.088 120 I CA 1.657 63.104 61.300 0.245 0.000 1.357 120 I CB -0.727 37.405 38.000 0.221 0.000 1.051 120 I HN 0.542 nan 8.210 nan 0.000 0.409 121 Q N 0.841 120.659 119.800 0.030 0.000 2.050 121 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 121 Q C 2.262 178.258 176.000 -0.008 0.000 0.980 121 Q CA 1.915 57.702 55.803 -0.027 0.000 0.840 121 Q CB -0.802 27.925 28.738 -0.019 0.000 0.898 121 Q HN 0.317 nan 8.270 nan 0.000 0.424 122 R N 0.117 120.639 120.500 0.038 0.000 2.096 122 R HA 0.019 4.358 4.340 -0.001 0.000 0.235 122 R C 2.545 178.919 176.300 0.123 0.000 1.127 122 R CA 1.503 57.606 56.100 0.005 0.000 0.968 122 R CB -1.071 29.162 30.300 -0.111 0.000 0.861 122 R HN 0.628 nan 8.270 nan 0.000 0.440 123 G N -0.719 108.281 108.800 0.334 0.000 2.421 123 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 123 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 123 G C 1.404 176.489 174.900 0.309 0.000 1.171 123 G CA 0.944 46.362 45.100 0.530 0.000 0.775 123 G HN 0.203 nan 8.290 nan 0.000 0.543 124 V N 0.622 120.547 119.914 0.018 0.000 2.343 124 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 124 V C 2.826 178.913 176.094 -0.011 0.000 1.051 124 V CA 2.158 64.410 62.300 -0.081 0.000 1.036 124 V CB -0.763 30.921 31.823 -0.232 0.000 0.654 124 V HN 0.413 nan 8.190 nan 0.000 0.451 125 Q N -0.061 119.728 119.800 -0.019 0.000 2.234 125 Q HA -0.155 4.185 4.340 -0.001 0.000 0.206 125 Q C 1.901 177.880 176.000 -0.035 0.000 0.980 125 Q CA 1.865 57.648 55.803 -0.033 0.000 0.869 125 Q CB -0.274 28.438 28.738 -0.043 0.000 0.912 125 Q HN 0.894 nan 8.270 nan 0.000 0.436 126 I N -2.449 118.117 120.570 -0.007 0.000 3.855 126 I HA 0.181 4.350 4.170 -0.001 0.000 0.327 126 I C -0.177 175.891 176.117 -0.081 0.000 1.359 126 I CA -0.331 60.943 61.300 -0.043 0.000 1.142 126 I CB -0.000 37.990 38.000 -0.017 0.000 1.041 126 I HN -0.086 nan 8.210 nan 0.000 0.403 127 L N 2.614 123.802 121.223 -0.058 0.000 2.367 127 L HA 0.516 4.855 4.340 -0.001 0.000 0.275 127 L C 0.953 177.713 176.870 -0.184 0.000 1.129 127 L CA -0.300 54.486 54.840 -0.089 0.000 0.839 127 L CB 0.973 43.020 42.059 -0.021 0.000 1.133 127 L HN 0.331 nan 8.230 nan 0.000 0.453 128 A N 5.832 128.466 122.820 -0.311 0.000 2.272 128 A HA 0.564 4.884 4.320 -0.001 0.000 0.275 128 A C -2.319 175.117 177.584 -0.245 0.000 1.096 128 A CA -1.421 50.334 52.037 -0.469 0.000 0.822 128 A CB -0.225 18.136 19.000 -1.066 0.000 1.088 128 A HN 0.474 nan 8.150 nan 0.000 0.495 129 P HA 0.249 nan 4.420 nan 0.000 0.264 129 P C 0.819 178.088 177.300 -0.052 0.000 1.183 129 P CA 2.093 65.144 63.100 -0.081 0.000 0.763 129 P CB 0.502 32.177 31.700 -0.042 0.000 0.807 130 G N 1.890 110.671 108.800 -0.032 0.000 2.143 130 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.249 130 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.249 130 G C 0.632 175.519 174.900 -0.021 0.000 0.981 130 G CA -0.260 44.831 45.100 -0.015 0.000 0.665 130 G HN 0.886 nan 8.290 nan 0.000 0.528 131 G N -0.500 108.278 108.800 -0.037 0.000 2.554 131 G HA2 0.511 4.471 3.960 -0.001 0.000 0.238 131 G HA3 0.511 4.471 3.960 -0.001 0.000 0.238 131 G C 0.030 174.926 174.900 -0.005 0.000 1.259 131 G CA -0.268 44.812 45.100 -0.034 0.000 0.843 131 G HN 0.561 nan 8.290 nan 0.000 0.582 132 R N 0.264 120.757 120.500 -0.013 0.000 2.451 132 R HA 0.324 4.663 4.340 -0.001 0.000 0.307 132 R C -1.358 174.931 176.300 -0.019 0.000 0.965 132 R CA -0.568 55.523 56.100 -0.015 0.000 0.865 132 R CB 1.871 32.138 30.300 -0.056 0.000 1.174 132 R HN 0.473 nan 8.270 nan 0.000 0.455 133 F N 4.476 124.319 119.950 -0.177 0.000 2.415 133 F HA 0.550 5.077 4.527 -0.001 0.000 0.348 133 F C -0.611 174.932 175.800 -0.427 0.000 1.119 133 F CA -0.750 57.081 58.000 -0.280 0.000 1.069 133 F CB 0.806 39.627 39.000 -0.298 0.000 1.124 133 F HN 0.361 nan 8.300 nan 0.000 0.472 134 I N 5.855 125.993 120.570 -0.719 0.000 2.382 134 I HA 0.237 4.406 4.170 -0.001 0.000 0.285 134 I C -0.515 175.239 176.117 -0.605 0.000 1.007 134 I CA -0.777 60.206 61.300 -0.529 0.000 1.142 134 I CB 1.367 39.150 38.000 -0.361 0.000 1.289 134 I HN 0.440 nan 8.210 nan 0.000 0.453 135 E N 6.648 126.588 120.200 -0.434 0.000 2.152 135 E HA 0.282 4.632 4.350 -0.001 0.000 0.285 135 E C 0.284 176.832 176.600 -0.088 0.000 1.043 135 E CA -0.080 56.191 56.400 -0.215 0.000 0.839 135 E CB 1.589 31.216 29.700 -0.122 0.000 1.069 135 E HN 0.622 nan 8.360 nan 0.000 0.399 136 L N 2.223 123.418 121.223 -0.046 0.000 2.638 136 L HA 0.236 4.575 4.340 -0.001 0.000 0.232 136 L C 1.331 178.249 176.870 0.080 0.000 1.099 136 L CA -0.138 54.706 54.840 0.006 0.000 0.883 136 L CB 0.327 42.367 42.059 -0.032 0.000 1.136 136 L HN 0.426 nan 8.230 nan 0.000 0.492 137 G N 1.090 109.970 108.800 0.133 0.000 2.690 137 G HA2 0.285 4.245 3.960 -0.001 0.000 0.239 137 G HA3 0.285 4.245 3.960 -0.001 0.000 0.239 137 G C 0.166 175.206 174.900 0.234 0.000 1.233 137 G CA 0.014 45.222 45.100 0.181 0.000 0.847 137 G HN 0.196 nan 8.290 nan 0.000 0.588 138 K N 0.584 121.065 120.400 0.136 0.000 2.295 138 K HA 0.238 4.557 4.320 -0.001 0.000 0.270 138 K C 1.469 178.046 176.600 -0.037 0.000 1.011 138 K CA 0.313 56.643 56.287 0.071 0.000 0.953 138 K CB 0.242 32.752 32.500 0.017 0.000 0.956 138 K HN 0.781 nan 8.250 nan 0.000 0.477 139 K N 0.541 120.863 120.400 -0.130 0.000 2.374 139 K HA -0.255 4.064 4.320 -0.001 0.000 0.202 139 K C 1.749 177.969 176.600 -0.633 0.000 1.044 139 K CA 2.486 58.463 56.287 -0.516 0.000 0.933 139 K CB -0.496 31.881 32.500 -0.206 0.000 0.745 139 K HN 0.829 nan 8.250 nan 0.000 0.474 140 D N -0.445 119.770 120.400 -0.310 0.000 2.355 140 D HA 0.027 4.667 4.640 -0.001 0.000 0.218 140 D C 1.599 177.803 176.300 -0.161 0.000 1.004 140 D CA 0.687 54.563 54.000 -0.207 0.000 0.880 140 D CB -0.072 40.668 40.800 -0.100 0.000 0.911 140 D HN 0.124 nan 8.370 nan 0.000 0.528 141 V N -0.251 119.576 119.914 -0.145 0.000 3.129 141 V HA 0.018 4.138 4.120 -0.001 0.000 0.259 141 V C 1.504 177.679 176.094 0.135 0.000 1.116 141 V CA 1.310 63.638 62.300 0.047 0.000 1.127 141 V CB -0.937 30.997 31.823 0.186 0.000 0.742 141 V HN 0.889 nan 8.190 nan 0.000 0.474 142 Y N -3.222 117.121 120.300 0.071 0.000 2.729 142 Y HA 0.746 5.295 4.550 -0.001 0.000 0.266 142 Y C 1.711 177.625 175.900 0.023 0.000 1.064 142 Y CA -0.112 58.021 58.100 0.055 0.000 1.251 142 Y CB -0.734 37.784 38.460 0.097 0.000 1.379 142 Y HN -0.072 nan 8.280 nan 0.000 0.569 143 A N 2.171 124.814 122.820 -0.295 0.000 1.891 143 A HA -0.351 3.968 4.320 -0.001 0.000 0.221 143 A C 1.785 179.346 177.584 -0.039 0.000 1.394 143 A CA 3.433 55.360 52.037 -0.184 0.000 0.730 143 A CB -1.568 17.331 19.000 -0.169 0.000 0.845 143 A HN 0.684 nan 8.150 nan 0.000 0.471 144 D N -0.867 119.516 120.400 -0.029 0.000 2.328 144 D HA 0.574 5.214 4.640 -0.001 0.000 0.226 144 D C 0.610 176.912 176.300 0.004 0.000 1.066 144 D CA 0.913 54.907 54.000 -0.010 0.000 0.861 144 D CB -0.497 40.294 40.800 -0.014 0.000 0.912 144 D HN 0.959 nan 8.370 nan 0.000 0.521 145 A N 0.061 122.896 122.820 0.025 0.000 2.252 145 A HA 0.793 5.113 4.320 -0.001 0.000 0.305 145 A C 0.628 178.211 177.584 -0.002 0.000 1.097 145 A CA 0.268 52.319 52.037 0.022 0.000 0.849 145 A CB 1.039 20.072 19.000 0.055 0.000 1.142 145 A HN 0.852 nan 8.150 nan 0.000 0.499 146 S N -0.713 114.960 115.700 -0.045 0.000 2.607 146 S HA 0.707 5.176 4.470 -0.001 0.000 0.273 146 S C -1.156 173.356 174.600 -0.147 0.000 1.148 146 S CA -0.673 57.471 58.200 -0.093 0.000 0.833 146 S CB 1.118 64.278 63.200 -0.066 0.000 1.130 146 S HN 0.911 nan 8.310 nan 0.000 0.470 147 L N 1.472 122.575 121.223 -0.200 0.000 2.341 147 L HA 0.714 5.054 4.340 -0.001 0.000 0.278 147 L C 0.343 177.125 176.870 -0.147 0.000 1.005 147 L CA -0.696 54.011 54.840 -0.222 0.000 0.818 147 L CB 1.536 43.367 42.059 -0.381 0.000 1.259 147 L HN 1.106 nan 8.230 nan 0.000 0.418 148 G N 4.582 113.315 108.800 -0.112 0.000 2.372 148 G HA2 0.237 4.196 3.960 -0.001 0.000 0.286 148 G HA3 0.237 4.196 3.960 -0.001 0.000 0.286 148 G C 0.829 175.684 174.900 -0.074 0.000 1.153 148 G CA -0.461 44.591 45.100 -0.080 0.000 0.985 148 G HN 0.784 nan 8.290 nan 0.000 0.429 149 L N 2.145 123.329 121.223 -0.064 0.000 2.450 149 L HA -0.210 4.129 4.340 -0.001 0.000 0.225 149 L C 2.900 179.746 176.870 -0.039 0.000 1.145 149 L CA 0.996 55.806 54.840 -0.051 0.000 0.801 149 L CB -0.181 41.853 42.059 -0.041 0.000 0.924 149 L HN 0.649 nan 8.230 nan 0.000 0.447 150 A N 0.014 122.810 122.820 -0.040 0.000 2.014 150 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 150 A C 2.542 180.105 177.584 -0.035 0.000 1.163 150 A CA 1.231 53.248 52.037 -0.034 0.000 0.652 150 A CB -0.344 18.637 19.000 -0.033 0.000 0.808 150 A HN 0.380 nan 8.150 nan 0.000 0.449 151 A N -0.347 122.448 122.820 -0.043 0.000 2.070 151 A HA 0.065 4.384 4.320 -0.001 0.000 0.220 151 A C 1.838 179.403 177.584 -0.032 0.000 1.159 151 A CA 1.267 53.278 52.037 -0.044 0.000 0.656 151 A CB -0.419 18.545 19.000 -0.059 0.000 0.800 151 A HN 0.479 nan 8.150 nan 0.000 0.453 152 L N -1.482 119.726 121.223 -0.025 0.000 2.607 152 L HA 0.160 4.500 4.340 -0.001 0.000 0.228 152 L C 2.625 179.488 176.870 -0.012 0.000 1.123 152 L CA 0.375 55.210 54.840 -0.008 0.000 0.890 152 L CB -0.328 41.734 42.059 0.005 0.000 1.103 152 L HN 0.348 nan 8.230 nan 0.000 0.468 153 A N 0.343 123.152 122.820 -0.018 0.000 1.940 153 A HA -0.203 4.116 4.320 -0.001 0.000 0.221 153 A C 1.537 179.111 177.584 -0.016 0.000 1.190 153 A CA 1.545 53.572 52.037 -0.017 0.000 0.647 153 A CB -0.315 18.673 19.000 -0.020 0.000 0.821 153 A HN 0.175 nan 8.150 nan 0.000 0.457 154 K N 1.047 121.434 120.400 -0.022 0.000 2.715 154 K HA 0.211 4.530 4.320 -0.001 0.000 0.248 154 K C 0.334 176.922 176.600 -0.019 0.000 1.276 154 K CA 0.458 56.731 56.287 -0.024 0.000 1.209 154 K CB -0.772 31.705 32.500 -0.037 0.000 1.509 154 K HN 0.415 nan 8.250 nan 0.000 0.261 155 S N -0.563 115.130 115.700 -0.011 0.000 3.477 155 S HA -0.241 4.229 4.470 -0.001 0.000 0.357 155 S C 0.403 175.001 174.600 -0.003 0.000 1.083 155 S CA 0.884 59.081 58.200 -0.005 0.000 1.042 155 S CB -0.956 62.241 63.200 -0.004 0.000 0.911 155 S HN 0.704 nan 8.310 nan 0.000 0.490 156 A N 0.868 123.688 122.820 -0.000 0.000 2.248 156 A HA 0.891 5.211 4.320 -0.001 0.000 0.316 156 A C 0.449 178.053 177.584 0.033 0.000 1.101 156 A CA 0.214 52.258 52.037 0.011 0.000 0.875 156 A CB 1.155 20.160 19.000 0.009 0.000 1.207 156 A HN 1.261 nan 8.150 nan 0.000 0.504 157 S N -1.227 114.508 115.700 0.058 0.000 2.579 157 S HA 0.698 5.168 4.470 -0.001 0.000 0.272 157 S C -1.279 173.418 174.600 0.162 0.000 1.141 157 S CA -0.464 57.789 58.200 0.090 0.000 0.843 157 S CB 1.222 64.454 63.200 0.052 0.000 1.122 157 S HN 1.146 nan 8.310 nan 0.000 0.468 158 F N 1.608 121.575 119.950 0.027 0.000 2.460 158 F HA 0.708 5.235 4.527 -0.000 0.000 0.341 158 F C -0.711 175.112 175.800 0.039 0.000 1.130 158 F CA -0.124 57.913 58.000 0.061 0.000 0.962 158 F CB 1.851 40.840 39.000 -0.019 0.000 1.171 158 F HN 0.702 nan 8.300 nan 0.000 0.436 159 S N 4.783 120.435 115.700 -0.081 0.000 2.605 159 S HA 0.588 5.058 4.470 -0.001 0.000 0.308 159 S C -0.922 173.611 174.600 -0.112 0.000 1.113 159 S CA -0.702 57.481 58.200 -0.028 0.000 1.049 159 S CB 1.697 64.862 63.200 -0.057 0.000 1.001 159 S HN 0.376 nan 8.310 nan 0.000 0.480 160 V N 3.649 123.568 119.914 0.008 0.000 2.509 160 V HA 0.460 4.579 4.120 -0.001 0.000 0.284 160 V C -0.271 175.840 176.094 0.028 0.000 1.047 160 V CA -0.436 61.858 62.300 -0.010 0.000 0.952 160 V CB 1.540 33.377 31.823 0.023 0.000 0.988 160 V HN 0.670 nan 8.190 nan 0.000 0.469 161 V N 3.772 123.703 119.914 0.027 0.000 2.443 161 V HA 0.379 4.499 4.120 -0.001 0.000 0.293 161 V C -0.755 175.389 176.094 0.083 0.000 1.021 161 V CA -0.474 61.875 62.300 0.081 0.000 0.848 161 V CB 1.811 33.678 31.823 0.073 0.000 0.998 161 V HN 0.974 nan 8.190 nan 0.000 0.424 162 D N 3.784 124.236 120.400 0.087 0.000 2.458 162 D HA 0.274 4.913 4.640 -0.001 0.000 0.258 162 D C 0.736 177.038 176.300 0.003 0.000 1.134 162 D CA -0.491 53.542 54.000 0.056 0.000 0.915 162 D CB 1.467 42.309 40.800 0.070 0.000 1.028 162 D HN 0.330 nan 8.370 nan 0.000 0.508 163 L N 3.073 124.284 121.223 -0.020 0.000 2.127 163 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 163 L C 1.669 178.435 176.870 -0.174 0.000 1.089 163 L CA 1.751 56.518 54.840 -0.122 0.000 0.757 163 L CB -0.283 41.721 42.059 -0.091 0.000 0.899 163 L HN 0.500 nan 8.230 nan 0.000 0.434 164 D N -0.643 119.701 120.400 -0.093 0.000 2.104 164 D HA -0.230 4.409 4.640 -0.001 0.000 0.194 164 D C 2.174 178.418 176.300 -0.094 0.000 0.994 164 D CA 1.661 55.610 54.000 -0.085 0.000 0.830 164 D CB 0.035 40.811 40.800 -0.040 0.000 0.959 164 D HN 0.384 nan 8.370 nan 0.000 0.452 165 L N 1.171 122.355 121.223 -0.066 0.000 2.056 165 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 165 L C 1.812 178.633 176.870 -0.081 0.000 1.078 165 L CA 1.661 56.473 54.840 -0.047 0.000 0.749 165 L CB -0.749 41.306 42.059 -0.005 0.000 0.901 165 L HN 0.026 nan 8.230 nan 0.000 0.433 166 N N -0.589 118.024 118.700 -0.145 0.000 2.120 166 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 166 N C 1.925 177.255 175.510 -0.300 0.000 1.024 166 N CA 1.419 54.350 53.050 -0.200 0.000 0.852 166 N CB -0.281 38.002 38.487 -0.340 0.000 1.003 166 N HN 0.348 nan 8.380 nan 0.000 0.424 167 L N 1.456 122.418 121.223 -0.435 0.000 2.042 167 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 167 L C 2.256 179.058 176.870 -0.113 0.000 1.076 167 L CA 1.393 56.035 54.840 -0.331 0.000 0.749 167 L CB -0.256 41.641 42.059 -0.270 0.000 0.893 167 L HN 0.160 nan 8.230 nan 0.000 0.432 168 K N -0.135 120.214 120.400 -0.085 0.000 2.057 168 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 168 K C 2.043 178.638 176.600 -0.008 0.000 1.050 168 K CA 1.109 57.376 56.287 -0.034 0.000 0.935 168 K CB -0.151 32.332 32.500 -0.028 0.000 0.715 168 K HN 0.267 nan 8.250 nan 0.000 0.439 169 L N 0.377 121.598 121.223 -0.003 0.000 2.179 169 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 169 L C 0.956 177.856 176.870 0.050 0.000 1.096 169 L CA 0.776 55.630 54.840 0.024 0.000 0.779 169 L CB 0.072 42.148 42.059 0.029 0.000 0.922 169 L HN 0.142 nan 8.230 nan 0.000 0.443 170 Q N -1.321 118.532 119.800 0.088 0.000 2.805 170 Q HA 0.212 4.552 4.340 -0.001 0.000 0.360 170 Q C -1.878 174.238 176.000 0.192 0.000 0.832 170 Q CA -1.357 54.529 55.803 0.137 0.000 1.020 170 Q CB 0.998 29.842 28.738 0.177 0.000 1.444 170 Q HN 0.092 nan 8.270 nan 0.000 0.391 171 P HA -0.219 nan 4.420 nan 0.000 0.216 171 P C 1.207 178.567 177.300 0.101 0.000 1.157 171 P CA 2.118 65.274 63.100 0.093 0.000 0.880 171 P CB 0.341 32.067 31.700 0.043 0.000 0.791 172 A N -0.374 122.483 122.820 0.062 0.000 1.898 172 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 172 A C 2.205 179.793 177.584 0.007 0.000 1.181 172 A CA 1.468 53.524 52.037 0.031 0.000 0.620 172 A CB -1.017 17.991 19.000 0.013 0.000 0.819 172 A HN 0.091 nan 8.150 nan 0.000 0.442 173 R N -2.130 118.366 120.500 -0.008 0.000 2.148 173 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 173 R C 1.636 177.786 176.300 -0.250 0.000 1.103 173 R CA 1.522 57.543 56.100 -0.132 0.000 0.983 173 R CB -0.340 29.854 30.300 -0.178 0.000 0.874 173 R HN 0.682 nan 8.270 nan 0.000 0.451 174 Y N 0.009 120.276 120.300 -0.055 0.000 2.490 174 Y HA 0.076 4.625 4.550 -0.001 0.000 0.285 174 Y C 2.196 178.069 175.900 -0.044 0.000 1.117 174 Y CA 0.584 58.648 58.100 -0.060 0.000 1.262 174 Y CB 0.189 38.612 38.460 -0.062 0.000 1.043 174 Y HN -0.107 nan 8.280 nan 0.000 0.553 175 R N 0.187 120.736 120.500 0.082 0.000 2.115 175 R HA -0.175 4.164 4.340 -0.001 0.000 0.226 175 R C 2.186 178.489 176.300 0.006 0.000 1.100 175 R CA 1.524 57.651 56.100 0.045 0.000 0.980 175 R CB -0.244 30.077 30.300 0.035 0.000 0.875 175 R HN 0.480 nan 8.270 nan 0.000 0.445 176 Q N 0.873 120.656 119.800 -0.029 0.000 2.187 176 Q HA -0.104 4.235 4.340 -0.001 0.000 0.199 176 Q C 2.007 177.965 176.000 -0.071 0.000 0.957 176 Q CA 0.862 56.637 55.803 -0.046 0.000 0.857 176 Q CB -0.004 28.696 28.738 -0.064 0.000 0.929 176 Q HN 0.230 nan 8.270 nan 0.000 0.453 177 L N 0.769 121.915 121.223 -0.129 0.000 2.093 177 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 177 L C 2.106 178.891 176.870 -0.142 0.000 1.085 177 L CA 1.203 55.926 54.840 -0.194 0.000 0.755 177 L CB -0.579 41.310 42.059 -0.283 0.000 0.904 177 L HN 0.385 nan 8.230 nan 0.000 0.435 178 L N -0.586 120.608 121.223 -0.048 0.000 2.141 178 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 178 L C 2.427 179.290 176.870 -0.013 0.000 1.094 178 L CA 1.685 56.521 54.840 -0.007 0.000 0.763 178 L CB -0.608 41.483 42.059 0.054 0.000 0.908 178 L HN 0.447 nan 8.230 nan 0.000 0.437 179 Q N -1.818 117.978 119.800 -0.006 0.000 2.123 179 Q HA -0.241 4.098 4.340 -0.001 0.000 0.199 179 Q C 2.067 178.065 176.000 -0.002 0.000 0.966 179 Q CA 1.463 57.267 55.803 0.002 0.000 0.845 179 Q CB -0.356 28.388 28.738 0.010 0.000 0.907 179 Q HN 0.623 nan 8.270 nan 0.000 0.439 180 H N 1.027 120.019 119.070 -0.129 0.000 2.353 180 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 180 H C 1.771 176.993 175.328 -0.178 0.000 1.090 180 H CA 1.645 57.604 56.048 -0.148 0.000 1.327 180 H CB -0.053 29.554 29.762 -0.258 0.000 1.383 180 H HN 0.137 nan 8.280 nan 0.000 0.508 181 I N -0.189 120.174 120.570 -0.345 0.000 2.202 181 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 181 I C 2.220 178.286 176.117 -0.085 0.000 1.091 181 I CA 0.994 62.072 61.300 -0.369 0.000 1.368 181 I CB -0.245 37.592 38.000 -0.272 0.000 1.058 181 I HN 0.257 nan 8.210 nan 0.000 0.410 182 L N 0.066 121.268 121.223 -0.035 0.000 2.079 182 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 182 L C 2.660 179.520 176.870 -0.017 0.000 1.081 182 L CA 1.212 56.050 54.840 -0.003 0.000 0.752 182 L CB -0.614 41.443 42.059 -0.003 0.000 0.896 182 L HN 0.289 nan 8.230 nan 0.000 0.433 183 Q N -0.231 119.548 119.800 -0.035 0.000 2.135 183 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 183 Q C 2.045 178.015 176.000 -0.050 0.000 0.981 183 Q CA 1.819 57.593 55.803 -0.047 0.000 0.856 183 Q CB -0.156 28.547 28.738 -0.057 0.000 0.902 183 Q HN 0.477 nan 8.270 nan 0.000 0.425 184 H N -1.457 117.526 119.070 -0.146 0.000 2.321 184 H HA -0.060 4.496 4.556 -0.001 0.000 0.300 184 H C 1.843 177.164 175.328 -0.011 0.000 1.087 184 H CA 1.802 57.809 56.048 -0.069 0.000 1.319 184 H CB -0.054 29.697 29.762 -0.018 0.000 1.379 184 H HN 0.101 nan 8.280 nan 0.000 0.501 185 V N 0.455 120.439 119.914 0.116 0.000 2.261 185 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 185 V C 2.626 178.722 176.094 0.004 0.000 1.047 185 V CA 1.632 63.966 62.300 0.057 0.000 1.015 185 V CB -1.178 30.654 31.823 0.015 0.000 0.642 185 V HN 0.585 nan 8.190 nan 0.000 0.446 186 A N 0.147 122.955 122.820 -0.019 0.000 1.903 186 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 186 A C 1.830 179.393 177.584 -0.035 0.000 1.191 186 A CA 2.345 54.360 52.037 -0.037 0.000 0.638 186 A CB -0.641 18.334 19.000 -0.042 0.000 0.823 186 A HN 0.578 nan 8.150 nan 0.000 0.451 187 D N -1.530 118.844 120.400 -0.044 0.000 2.340 187 D HA 0.289 4.929 4.640 -0.001 0.000 0.220 187 D C 1.297 177.575 176.300 -0.036 0.000 1.039 187 D CA 1.009 54.978 54.000 -0.052 0.000 0.866 187 D CB -0.057 40.690 40.800 -0.088 0.000 0.913 187 D HN 0.664 nan 8.370 nan 0.000 0.523 188 G N 1.524 110.317 108.800 -0.012 0.000 2.143 188 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.248 188 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.248 188 G C 1.050 175.965 174.900 0.025 0.000 0.991 188 G CA 0.342 45.447 45.100 0.008 0.000 0.689 188 G HN 0.365 nan 8.290 nan 0.000 0.522 189 K N -1.164 119.253 120.400 0.028 0.000 2.426 189 K HA 0.403 4.722 4.320 -0.001 0.000 0.193 189 K C 0.421 177.130 176.600 0.180 0.000 1.028 189 K CA 0.412 56.740 56.287 0.069 0.000 1.047 189 K CB 0.512 32.995 32.500 -0.028 0.000 0.821 189 K HN 0.399 nan 8.250 nan 0.000 0.513 190 L N 0.800 122.132 121.223 0.181 0.000 2.482 190 L HA 0.266 4.606 4.340 -0.001 0.000 0.269 190 L C -1.480 175.480 176.870 0.150 0.000 0.967 190 L CA -0.479 54.486 54.840 0.208 0.000 0.851 190 L CB 1.914 44.160 42.059 0.312 0.000 1.242 190 L HN -0.090 nan 8.230 nan 0.000 0.404 191 E N 4.000 124.279 120.200 0.131 0.000 2.130 191 E HA 0.331 4.681 4.350 -0.001 0.000 0.284 191 E C -1.070 175.620 176.600 0.150 0.000 1.018 191 E CA -0.654 55.811 56.400 0.108 0.000 0.817 191 E CB 1.321 31.069 29.700 0.078 0.000 1.078 191 E HN 0.580 nan 8.360 nan 0.000 0.396 192 V N 7.189 127.191 119.914 0.147 0.000 2.381 192 V HA 0.037 4.157 4.120 -0.001 0.000 0.257 192 V C 0.507 176.711 176.094 0.185 0.000 1.057 192 V CA 0.049 62.483 62.300 0.223 0.000 1.013 192 V CB -0.140 31.794 31.823 0.185 0.000 1.069 192 V HN 0.651 nan 8.190 nan 0.000 0.484 193 L N 8.857 130.194 121.223 0.189 0.000 2.416 193 L HA 0.316 4.655 4.340 -0.001 0.000 0.272 193 L C -1.643 175.300 176.870 0.121 0.000 1.161 193 L CA -1.220 53.693 54.840 0.121 0.000 0.845 193 L CB 0.667 42.779 42.059 0.087 0.000 1.119 193 L HN 0.448 nan 8.230 nan 0.000 0.464 194 P HA 0.300 nan 4.420 nan 0.000 0.282 194 P C -0.262 177.070 177.300 0.053 0.000 1.259 194 P CA -0.502 62.641 63.100 0.071 0.000 0.826 194 P CB 1.638 33.368 31.700 0.051 0.000 1.064 195 V N 0.770 120.715 119.914 0.052 0.000 3.815 195 V HA 0.417 4.537 4.120 -0.001 0.000 0.269 195 V C 1.110 177.219 176.094 0.026 0.000 0.928 195 V CA 0.450 62.771 62.300 0.034 0.000 0.912 195 V CB 0.443 32.286 31.823 0.034 0.000 1.227 195 V HN 0.988 nan 8.190 nan 0.000 0.404 196 T N 0.000 114.565 114.554 0.018 0.000 3.816 196 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 196 T CA 0.000 62.109 62.100 0.014 0.000 1.349 196 T CB 0.000 68.874 68.868 0.010 0.000 0.612 196 T HN 0.000 nan 8.240 nan 0.000 0.658