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 1h5q_1_C DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.109 63.100 0.016 0.000 0.800 3 P CB 0.000 31.711 31.700 0.018 0.000 0.726 4 G N -0.965 107.858 108.800 0.038 0.000 2.339 4 G HA2 0.359 4.319 3.960 -0.000 0.000 0.381 4 G HA3 0.359 4.319 3.960 -0.000 0.000 0.381 4 G C -2.182 172.778 174.900 0.100 0.000 1.400 4 G CA -0.618 44.519 45.100 0.062 0.000 1.002 4 G HN 0.566 nan 8.290 nan 0.000 0.633 5 F N 1.684 121.607 119.950 -0.047 0.000 2.391 5 F HA 0.737 5.264 4.527 -0.000 0.000 0.359 5 F C 0.167 175.927 175.800 -0.066 0.000 1.122 5 F CA -0.179 57.778 58.000 -0.072 0.000 1.120 5 F CB 1.691 40.622 39.000 -0.114 0.000 1.142 5 F HN 0.448 nan 8.300 nan 0.000 0.483 6 T N 7.762 122.013 114.554 -0.506 0.000 2.848 6 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 6 T C -0.556 173.840 174.700 -0.506 0.000 0.995 6 T CA -0.474 61.382 62.100 -0.407 0.000 0.970 6 T CB 1.225 69.972 68.868 -0.201 0.000 0.976 6 T HN 0.406 nan 8.240 nan 0.000 0.441 7 I N 2.507 122.802 120.570 -0.458 0.000 2.382 7 I HA 0.458 4.628 4.170 -0.000 0.000 0.286 7 I C 0.009 175.830 176.117 -0.492 0.000 1.002 7 I CA -0.596 60.434 61.300 -0.450 0.000 1.135 7 I CB 1.772 39.493 38.000 -0.465 0.000 1.288 7 I HN 0.481 nan 8.210 nan 0.000 0.448 8 S N 5.515 120.976 115.700 -0.398 0.000 2.473 8 S HA 0.543 5.013 4.470 -0.000 0.000 0.307 8 S C -0.293 174.189 174.600 -0.196 0.000 1.094 8 S CA -0.385 57.639 58.200 -0.294 0.000 1.070 8 S CB 0.684 63.802 63.200 -0.136 0.000 1.019 8 S HN 0.414 nan 8.310 nan 0.000 0.480 9 F N 3.468 123.396 119.950 -0.037 0.000 2.708 9 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 9 F C 0.417 176.204 175.800 -0.021 0.000 1.118 9 F CA -0.898 57.083 58.000 -0.032 0.000 1.307 9 F CB -0.176 38.807 39.000 -0.028 0.000 0.986 9 F HN 0.283 nan 8.300 nan 0.000 0.522 10 V N 2.317 122.307 119.914 0.127 0.000 2.617 10 V HA -0.048 4.072 4.120 -0.000 0.000 0.304 10 V C 0.986 177.122 176.094 0.069 0.000 1.040 10 V CA 0.299 62.646 62.300 0.079 0.000 1.149 10 V CB -0.077 31.769 31.823 0.039 0.000 0.914 10 V HN 0.596 nan 8.190 nan 0.000 0.487 11 N N 2.084 120.819 118.700 0.057 0.000 2.800 11 N HA -0.165 4.574 4.740 -0.000 0.000 0.250 11 N C -0.102 175.428 175.510 0.033 0.000 1.078 11 N CA 1.154 54.227 53.050 0.039 0.000 0.804 11 N CB -0.601 37.902 38.487 0.027 0.000 1.135 11 N HN 0.783 nan 8.380 nan 0.000 0.565 12 K N 0.151 120.577 120.400 0.043 0.000 2.267 12 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 12 K C -0.314 176.279 176.600 -0.012 0.000 0.954 12 K CA -0.403 55.887 56.287 0.005 0.000 0.824 12 K CB 1.810 34.304 32.500 -0.010 0.000 1.167 12 K HN -0.165 nan 8.250 nan 0.000 0.431 13 T N 2.405 116.940 114.554 -0.032 0.000 2.807 13 T HA 0.480 4.830 4.350 -0.000 0.000 0.279 13 T C -0.588 174.075 174.700 -0.062 0.000 0.993 13 T CA -0.653 61.432 62.100 -0.025 0.000 0.970 13 T CB 0.625 69.493 68.868 0.001 0.000 0.950 13 T HN 0.246 nan 8.240 nan 0.000 0.441 14 I N 3.699 124.227 120.570 -0.070 0.000 2.474 14 I HA 0.484 4.654 4.170 -0.000 0.000 0.294 14 I C -0.083 176.002 176.117 -0.053 0.000 1.005 14 I CA -0.989 60.255 61.300 -0.093 0.000 1.113 14 I CB 1.803 39.717 38.000 -0.143 0.000 1.289 14 I HN 0.586 nan 8.210 nan 0.000 0.436 15 I N 5.629 126.158 120.570 -0.069 0.000 2.359 15 I HA 0.407 4.576 4.170 -0.000 0.000 0.294 15 I C -0.410 175.674 176.117 -0.055 0.000 0.987 15 I CA -0.779 60.480 61.300 -0.068 0.000 1.225 15 I CB 1.820 39.742 38.000 -0.130 0.000 1.366 15 I HN 0.133 nan 8.210 nan 0.000 0.466 16 V N 4.305 124.215 119.914 -0.007 0.000 2.409 16 V HA 0.255 4.375 4.120 -0.000 0.000 0.290 16 V C 0.219 176.339 176.094 0.043 0.000 1.017 16 V CA -0.716 61.593 62.300 0.015 0.000 0.841 16 V CB 1.643 33.508 31.823 0.071 0.000 1.003 16 V HN 0.858 nan 8.190 nan 0.000 0.426 17 T N 0.736 115.300 114.554 0.016 0.000 2.897 17 T HA 0.529 4.878 4.350 -0.000 0.000 0.294 17 T C 1.142 175.891 174.700 0.080 0.000 1.004 17 T CA 0.446 62.567 62.100 0.036 0.000 1.106 17 T CB 1.314 70.176 68.868 -0.010 0.000 0.949 17 T HN 1.935 nan 8.240 nan 0.000 0.520 18 G N 1.795 110.661 108.800 0.110 0.000 2.225 18 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.267 18 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.267 18 G C 0.820 175.804 174.900 0.139 0.000 1.024 18 G CA 0.059 45.236 45.100 0.129 0.000 0.784 18 G HN 1.472 nan 8.290 nan 0.000 0.507 19 G N 0.191 109.077 108.800 0.144 0.000 3.026 19 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 19 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 19 G C 1.261 176.229 174.900 0.112 0.000 1.169 19 G CA 0.892 46.076 45.100 0.140 0.000 0.788 19 G HN 0.778 nan 8.290 nan 0.000 0.533 20 N N 0.518 119.276 118.700 0.098 0.000 2.325 20 N HA 0.039 4.778 4.740 -0.000 0.000 0.182 20 N C 0.808 176.341 175.510 0.039 0.000 1.088 20 N CA -0.140 52.937 53.050 0.045 0.000 0.879 20 N CB 0.429 38.906 38.487 -0.017 0.000 0.983 20 N HN 0.558 nan 8.380 nan 0.000 0.471 21 R N -2.086 118.449 120.500 0.059 0.000 2.733 21 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 21 R C 0.255 176.586 176.300 0.053 0.000 1.029 21 R CA -0.282 55.848 56.100 0.050 0.000 0.888 21 R CB 0.382 30.711 30.300 0.049 0.000 1.251 21 R HN -0.067 nan 8.270 nan 0.000 0.464 22 G N 1.003 109.828 108.800 0.041 0.000 2.574 22 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.282 22 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.282 22 G C 0.800 175.693 174.900 -0.011 0.000 1.257 22 G CA 0.402 45.519 45.100 0.029 0.000 0.956 22 G HN 0.656 nan 8.290 nan 0.000 0.560 23 I N 1.698 122.248 120.570 -0.033 0.000 2.264 23 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 23 I C 3.082 179.086 176.117 -0.188 0.000 1.111 23 I CA 1.803 63.000 61.300 -0.171 0.000 1.382 23 I CB -0.842 37.072 38.000 -0.143 0.000 1.060 23 I HN 0.660 nan 8.210 nan 0.000 0.418 24 G N 1.324 110.162 108.800 0.062 0.000 2.440 24 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 24 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 24 G C 1.648 176.635 174.900 0.144 0.000 1.154 24 G CA 0.643 45.872 45.100 0.216 0.000 0.767 24 G HN 0.272 nan 8.290 nan 0.000 0.552 25 L N 1.319 122.581 121.223 0.064 0.000 2.093 25 L HA 0.211 4.551 4.340 -0.000 0.000 0.208 25 L C 3.013 179.899 176.870 0.027 0.000 1.085 25 L CA 1.909 56.783 54.840 0.057 0.000 0.755 25 L CB -0.716 41.370 42.059 0.045 0.000 0.904 25 L HN 0.233 nan 8.230 nan 0.000 0.435 26 A N -0.874 121.908 122.820 -0.064 0.000 1.902 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 26 A C 2.207 179.748 177.584 -0.072 0.000 1.181 26 A CA 1.897 53.863 52.037 -0.118 0.000 0.623 26 A CB -1.089 17.762 19.000 -0.249 0.000 0.818 26 A HN 0.486 nan 8.150 nan 0.000 0.443 27 F N 0.282 120.245 119.950 0.022 0.000 2.102 27 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 27 F C 2.863 178.661 175.800 -0.003 0.000 1.105 27 F CA 1.489 59.497 58.000 0.014 0.000 1.239 27 F CB -0.702 38.309 39.000 0.019 0.000 0.991 27 F HN 0.143 nan 8.300 nan 0.000 0.474 28 T N -0.006 114.666 114.554 0.196 0.000 2.665 28 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 28 T C 1.922 176.627 174.700 0.008 0.000 1.035 28 T CA 1.535 63.694 62.100 0.100 0.000 1.151 28 T CB -0.338 68.590 68.868 0.100 0.000 0.862 28 T HN 0.207 nan 8.240 nan 0.000 0.438 29 R N 0.793 121.285 120.500 -0.012 0.000 2.096 29 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 29 R C 2.804 178.890 176.300 -0.356 0.000 1.127 29 R CA 1.226 57.223 56.100 -0.171 0.000 0.968 29 R CB -0.430 29.880 30.300 0.018 0.000 0.861 29 R HN 0.367 nan 8.270 nan 0.000 0.440 30 A N 1.019 123.767 122.820 -0.119 0.000 1.873 30 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 30 A C 2.380 179.933 177.584 -0.050 0.000 1.186 30 A CA 1.703 53.697 52.037 -0.071 0.000 0.616 30 A CB -0.692 18.344 19.000 0.061 0.000 0.823 30 A HN 0.244 nan 8.150 nan 0.000 0.442 31 V N -2.387 117.547 119.914 0.034 0.000 2.515 31 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 31 V C 2.497 178.613 176.094 0.036 0.000 1.058 31 V CA 1.702 64.082 62.300 0.134 0.000 1.064 31 V CB -1.451 30.445 31.823 0.122 0.000 0.675 31 V HN 0.494 nan 8.190 nan 0.000 0.461 32 A N 0.989 123.726 122.820 -0.138 0.000 1.902 32 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 32 A C 2.494 179.895 177.584 -0.304 0.000 1.181 32 A CA 2.245 54.159 52.037 -0.206 0.000 0.623 32 A CB -1.124 17.701 19.000 -0.292 0.000 0.818 32 A HN 0.969 nan 8.150 nan 0.000 0.443 33 A N -0.378 122.068 122.820 -0.624 0.000 2.019 33 A HA 0.216 4.536 4.320 -0.000 0.000 0.219 33 A C 2.239 179.769 177.584 -0.090 0.000 1.164 33 A CA 1.750 53.572 52.037 -0.358 0.000 0.644 33 A CB -0.694 18.097 19.000 -0.348 0.000 0.805 33 A HN 1.073 nan 8.150 nan 0.000 0.449 34 A N -2.071 120.700 122.820 -0.081 0.000 2.238 34 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 34 A C 1.741 179.317 177.584 -0.013 0.000 1.177 34 A CA 1.249 53.239 52.037 -0.080 0.000 0.804 34 A CB -0.692 18.221 19.000 -0.145 0.000 0.823 34 A HN 1.793 nan 8.150 nan 0.000 0.482 35 G N -2.349 106.479 108.800 0.046 0.000 2.179 35 G HA2 0.144 4.104 3.960 -0.000 0.000 0.220 35 G HA3 0.144 4.104 3.960 -0.000 0.000 0.220 35 G C 0.400 175.373 174.900 0.123 0.000 0.990 35 G CA 0.102 45.251 45.100 0.081 0.000 0.646 35 G HN 1.493 nan 8.290 nan 0.000 0.517 36 A N 0.251 123.169 122.820 0.164 0.000 2.371 36 A HA 0.622 4.941 4.320 -0.000 0.000 0.257 36 A C 0.490 178.118 177.584 0.073 0.000 1.089 36 A CA -0.199 51.914 52.037 0.126 0.000 0.794 36 A CB 0.282 19.342 19.000 0.099 0.000 1.029 36 A HN 0.340 nan 8.150 nan 0.000 0.488 37 N N 0.141 118.874 118.700 0.056 0.000 2.525 37 N HA 0.417 5.157 4.740 -0.000 0.000 0.271 37 N C -0.837 174.701 175.510 0.047 0.000 1.194 37 N CA -0.007 53.077 53.050 0.056 0.000 0.964 37 N CB 1.433 39.951 38.487 0.052 0.000 1.126 37 N HN 0.316 nan 8.380 nan 0.000 0.452 38 V N 0.434 120.387 119.914 0.065 0.000 2.577 38 V HA 0.566 4.686 4.120 -0.000 0.000 0.303 38 V C -0.215 175.944 176.094 0.109 0.000 1.042 38 V CA -1.139 61.201 62.300 0.067 0.000 0.872 38 V CB 1.529 33.392 31.823 0.065 0.000 0.998 38 V HN 0.750 nan 8.190 nan 0.000 0.423 39 A N 4.568 127.453 122.820 0.108 0.000 2.253 39 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 39 A C -0.491 177.203 177.584 0.183 0.000 1.327 39 A CA -0.426 51.731 52.037 0.200 0.000 0.917 39 A CB 0.766 19.802 19.000 0.059 0.000 1.162 39 A HN 0.712 nan 8.150 nan 0.000 0.535 40 V N 4.939 125.011 119.914 0.265 0.000 2.370 40 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 40 V C 0.059 176.347 176.094 0.325 0.000 1.029 40 V CA -0.110 62.327 62.300 0.229 0.000 0.870 40 V CB 1.036 32.967 31.823 0.180 0.000 0.984 40 V HN 0.767 nan 8.190 nan 0.000 0.451 41 I N 6.479 127.186 120.570 0.228 0.000 2.359 41 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 41 I C -0.449 175.813 176.117 0.242 0.000 0.987 41 I CA -0.416 61.001 61.300 0.194 0.000 1.225 41 I CB 1.158 39.189 38.000 0.050 0.000 1.366 41 I HN 0.776 nan 8.210 nan 0.000 0.466 42 Y N 4.077 124.424 120.300 0.079 0.000 2.677 42 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 42 Y C 0.310 176.247 175.900 0.062 0.000 1.154 42 Y CA -1.138 57.002 58.100 0.065 0.000 1.070 42 Y CB 1.212 39.710 38.460 0.063 0.000 1.294 42 Y HN 0.375 nan 8.280 nan 0.000 0.475 43 R N 0.069 120.633 120.500 0.108 0.000 2.121 43 R HA 0.144 4.484 4.340 -0.000 0.000 0.206 43 R C 0.540 176.879 176.300 0.065 0.000 1.094 43 R CA 1.335 57.443 56.100 0.012 0.000 1.055 43 R CB 0.228 30.577 30.300 0.082 0.000 0.964 43 R HN 0.938 nan 8.270 nan 0.000 0.473 44 S N -1.833 114.027 115.700 0.266 0.000 2.631 44 S HA 0.283 4.753 4.470 -0.000 0.000 0.248 44 S C -0.100 174.655 174.600 0.259 0.000 0.949 44 S CA -0.055 58.293 58.200 0.248 0.000 1.470 44 S CB 0.284 63.566 63.200 0.136 0.000 1.248 44 S HN 0.293 nan 8.310 nan 0.000 0.662 45 A N 1.866 124.843 122.820 0.261 0.000 2.580 45 A HA 0.638 4.958 4.320 -0.000 0.000 0.244 45 A C 1.548 179.146 177.584 0.022 0.000 1.045 45 A CA 0.482 52.574 52.037 0.091 0.000 0.761 45 A CB -0.310 18.703 19.000 0.022 0.000 0.962 45 A HN 1.302 nan 8.150 nan 0.000 0.512 46 A N 2.346 125.179 122.820 0.021 0.000 2.121 46 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 46 A C 1.294 178.852 177.584 -0.044 0.000 1.154 46 A CA 1.588 53.630 52.037 0.008 0.000 0.679 46 A CB -0.196 18.814 19.000 0.017 0.000 0.795 46 A HN 0.893 nan 8.150 nan 0.000 0.458 47 D N -1.485 118.869 120.400 -0.077 0.000 2.462 47 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 47 D C 1.232 177.432 176.300 -0.166 0.000 1.173 47 D CA 0.568 54.514 54.000 -0.091 0.000 0.831 47 D CB -0.264 40.505 40.800 -0.051 0.000 1.001 47 D HN 0.196 nan 8.370 nan 0.000 0.499 48 A N 0.684 123.311 122.820 -0.321 0.000 1.908 48 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 48 A C 2.249 179.611 177.584 -0.371 0.000 1.181 48 A CA 1.618 53.346 52.037 -0.516 0.000 0.627 48 A CB -0.731 17.444 19.000 -1.375 0.000 0.818 48 A HN 0.175 nan 8.150 nan 0.000 0.445 49 V N 0.169 119.903 119.914 -0.300 0.000 2.295 49 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 49 V C 2.397 178.436 176.094 -0.092 0.000 1.049 49 V CA 2.341 64.552 62.300 -0.149 0.000 1.024 49 V CB -1.020 30.751 31.823 -0.086 0.000 0.648 49 V HN 0.681 nan 8.190 nan 0.000 0.447 50 E N 0.121 120.273 120.200 -0.081 0.000 2.058 50 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 50 E C 2.251 178.829 176.600 -0.037 0.000 0.997 50 E CA 1.600 57.972 56.400 -0.048 0.000 0.801 50 E CB -0.405 29.270 29.700 -0.040 0.000 0.746 50 E HN 0.424 nan 8.360 nan 0.000 0.450 51 V N 1.365 121.250 119.914 -0.049 0.000 2.287 51 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 51 V C 2.334 178.428 176.094 -0.001 0.000 1.053 51 V CA 2.287 64.573 62.300 -0.023 0.000 1.027 51 V CB -0.756 31.047 31.823 -0.033 0.000 0.646 51 V HN 0.363 nan 8.190 nan 0.000 0.447 52 T N -0.541 114.002 114.554 -0.019 0.000 2.777 52 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 52 T C 1.785 176.502 174.700 0.028 0.000 1.040 52 T CA 1.575 63.684 62.100 0.015 0.000 1.141 52 T CB -0.232 68.637 68.868 0.003 0.000 0.868 52 T HN 0.617 nan 8.240 nan 0.000 0.444 53 E N 1.107 121.310 120.200 0.005 0.000 2.077 53 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 53 E C 2.326 178.939 176.600 0.022 0.000 0.989 53 E CA 0.928 57.334 56.400 0.010 0.000 0.800 53 E CB -0.104 29.592 29.700 -0.007 0.000 0.746 53 E HN 0.452 nan 8.360 nan 0.000 0.452 54 K N 0.589 120.999 120.400 0.017 0.000 2.103 54 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 54 K C 2.230 178.854 176.600 0.040 0.000 1.048 54 K CA 1.108 57.404 56.287 0.014 0.000 0.930 54 K CB -0.126 32.377 32.500 0.006 0.000 0.716 54 K HN -0.014 nan 8.250 nan 0.000 0.444 55 V N 0.923 120.896 119.914 0.098 0.000 2.295 55 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 55 V C 2.422 178.663 176.094 0.245 0.000 1.049 55 V CA 2.260 64.694 62.300 0.222 0.000 1.024 55 V CB -1.066 30.889 31.823 0.220 0.000 0.648 55 V HN 0.512 nan 8.190 nan 0.000 0.447 56 G N -0.210 108.680 108.800 0.150 0.000 2.446 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 56 G C 1.657 176.613 174.900 0.093 0.000 1.168 56 G CA 1.055 46.233 45.100 0.129 0.000 0.771 56 G HN 0.499 nan 8.290 nan 0.000 0.551 57 K N 0.160 120.586 120.400 0.043 0.000 2.025 57 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 57 K C 2.377 178.947 176.600 -0.050 0.000 1.049 57 K CA 1.219 57.506 56.287 0.001 0.000 0.933 57 K CB -0.205 32.286 32.500 -0.015 0.000 0.714 57 K HN 0.461 nan 8.250 nan 0.000 0.438 58 E N 0.334 120.461 120.200 -0.121 0.000 2.085 58 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 58 E C 1.163 177.485 176.600 -0.464 0.000 0.994 58 E CA 1.342 57.527 56.400 -0.360 0.000 0.801 58 E CB 0.016 29.368 29.700 -0.580 0.000 0.743 58 E HN 0.288 nan 8.360 nan 0.000 0.453 59 F N -0.716 119.247 119.950 0.023 0.000 2.695 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.303 59 F C 1.211 177.026 175.800 0.026 0.000 1.091 59 F CA 0.248 58.264 58.000 0.027 0.000 1.300 59 F CB 1.132 40.154 39.000 0.037 0.000 1.071 59 F HN 0.142 nan 8.300 nan 0.000 0.578 60 G N 1.926 110.805 108.800 0.132 0.000 2.295 60 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.287 60 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.287 60 G C -0.201 174.762 174.900 0.106 0.000 1.055 60 G CA 0.315 45.470 45.100 0.092 0.000 0.922 60 G HN 0.535 nan 8.290 nan 0.000 0.503 61 V N -4.485 115.504 119.914 0.125 0.000 3.141 61 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 61 V C 0.142 176.288 176.094 0.087 0.000 1.157 61 V CA -1.972 60.391 62.300 0.105 0.000 1.041 61 V CB 1.735 33.629 31.823 0.118 0.000 1.071 61 V HN 0.275 nan 8.190 nan 0.000 0.441 62 K N 1.889 122.333 120.400 0.073 0.000 2.276 62 K HA 0.651 4.971 4.320 -0.000 0.000 0.283 62 K C -0.096 176.549 176.600 0.075 0.000 1.044 62 K CA 0.084 56.410 56.287 0.065 0.000 0.944 62 K CB 1.330 33.864 32.500 0.057 0.000 1.012 62 K HN 1.093 nan 8.250 nan 0.000 0.472 63 T N -0.268 114.328 114.554 0.071 0.000 2.883 63 T HA 0.581 4.931 4.350 -0.000 0.000 0.301 63 T C -1.136 173.599 174.700 0.059 0.000 1.158 63 T CA -1.076 61.072 62.100 0.080 0.000 1.007 63 T CB 1.988 70.905 68.868 0.082 0.000 1.186 63 T HN 0.558 nan 8.240 nan 0.000 0.499 64 K N 0.252 120.697 120.400 0.075 0.000 2.557 64 K HA 0.673 4.993 4.320 -0.000 0.000 0.261 64 K C -1.628 174.949 176.600 -0.039 0.000 0.932 64 K CA -0.789 55.475 56.287 -0.038 0.000 0.829 64 K CB 2.150 34.589 32.500 -0.101 0.000 1.358 64 K HN 1.055 nan 8.250 nan 0.000 0.430 65 A N 2.820 125.553 122.820 -0.146 0.000 2.312 65 A HA 0.675 4.995 4.320 -0.000 0.000 0.326 65 A C -1.691 175.817 177.584 -0.126 0.000 1.172 65 A CA -0.400 51.662 52.037 0.042 0.000 0.821 65 A CB 0.337 19.385 19.000 0.080 0.000 1.166 65 A HN 0.580 nan 8.150 nan 0.000 0.493 66 Y N 0.457 120.900 120.300 0.237 0.000 2.329 66 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 66 Y C 0.253 176.011 175.900 -0.236 0.000 0.992 66 Y CA -0.421 57.706 58.100 0.047 0.000 1.151 66 Y CB 1.875 40.332 38.460 -0.005 0.000 1.150 66 Y HN 0.777 nan 8.280 nan 0.000 0.450 67 Q N 3.290 122.889 119.800 -0.335 0.000 2.296 67 Q HA 0.447 4.787 4.340 -0.000 0.000 0.263 67 Q C -1.132 174.688 176.000 -0.300 0.000 1.026 67 Q CA 0.026 55.378 55.803 -0.752 0.000 0.912 67 Q CB 0.472 28.903 28.738 -0.511 0.000 1.198 67 Q HN 0.805 nan 8.270 nan 0.000 0.407 68 C N 5.298 124.436 119.300 -0.270 0.000 2.887 68 C HA 0.223 4.683 4.460 -0.000 0.000 0.379 68 C C -1.095 173.843 174.990 -0.087 0.000 1.064 68 C CA -0.953 57.993 59.018 -0.120 0.000 1.282 68 C CB 0.935 28.628 27.740 -0.078 0.000 1.749 68 C HN 0.927 nan 8.230 nan 0.000 0.489 69 D N 3.528 123.898 120.400 -0.050 0.000 2.346 69 D HA 0.090 4.730 4.640 -0.000 0.000 0.260 69 D C 1.494 177.798 176.300 0.005 0.000 1.252 69 D CA 0.321 54.316 54.000 -0.008 0.000 0.895 69 D CB 1.467 42.278 40.800 0.018 0.000 1.097 69 D HN 0.739 nan 8.370 nan 0.000 0.489 70 V N 2.267 122.181 119.914 -0.000 0.000 2.867 70 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 70 V C 1.766 177.886 176.094 0.043 0.000 1.099 70 V CA 1.697 63.987 62.300 -0.016 0.000 1.122 70 V CB -1.004 30.794 31.823 -0.043 0.000 0.708 70 V HN 0.531 nan 8.190 nan 0.000 0.490 71 S N -0.240 115.528 115.700 0.114 0.000 2.603 71 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 71 S C 0.883 175.672 174.600 0.315 0.000 0.967 71 S CA 0.269 58.626 58.200 0.261 0.000 0.920 71 S CB -0.753 62.554 63.200 0.178 0.000 0.773 71 S HN 0.756 nan 8.310 nan 0.000 0.529 72 N N 0.814 119.630 118.700 0.194 0.000 2.417 72 N HA 0.210 4.950 4.740 -0.000 0.000 0.274 72 N C 0.302 175.906 175.510 0.155 0.000 0.987 72 N CA -0.019 53.130 53.050 0.165 0.000 0.912 72 N CB 1.805 40.341 38.487 0.081 0.000 1.177 72 N HN 0.046 nan 8.380 nan 0.000 0.490 73 T N 2.320 117.002 114.554 0.212 0.000 2.622 73 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 73 T C 0.717 175.447 174.700 0.050 0.000 1.047 73 T CA 1.385 63.579 62.100 0.156 0.000 1.159 73 T CB -0.092 68.898 68.868 0.204 0.000 0.863 73 T HN 0.556 nan 8.240 nan 0.000 0.422 74 D N 0.795 121.221 120.400 0.044 0.000 2.144 74 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 74 D C 2.081 178.376 176.300 -0.009 0.000 0.978 74 D CA 0.628 54.634 54.000 0.011 0.000 0.833 74 D CB -0.371 40.437 40.800 0.014 0.000 0.961 74 D HN 0.393 nan 8.370 nan 0.000 0.470 75 I N 0.340 120.909 120.570 -0.003 0.000 2.315 75 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 75 I C 2.346 178.435 176.117 -0.047 0.000 1.117 75 I CA 0.516 61.805 61.300 -0.019 0.000 1.404 75 I CB -0.146 37.848 38.000 -0.011 0.000 1.071 75 I HN -0.115 nan 8.210 nan 0.000 0.419 76 V N 0.505 120.385 119.914 -0.056 0.000 2.358 76 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 76 V C 2.531 178.546 176.094 -0.131 0.000 1.047 76 V CA 2.375 64.612 62.300 -0.105 0.000 1.035 76 V CB -0.833 30.916 31.823 -0.123 0.000 0.658 76 V HN 0.447 nan 8.190 nan 0.000 0.452 77 T N -0.129 114.362 114.554 -0.106 0.000 2.684 77 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 77 T C 1.922 176.556 174.700 -0.109 0.000 1.036 77 T CA 1.700 63.730 62.100 -0.116 0.000 1.148 77 T CB -0.230 68.590 68.868 -0.080 0.000 0.863 77 T HN 0.486 nan 8.240 nan 0.000 0.436 78 K N 0.446 120.799 120.400 -0.078 0.000 2.057 78 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 78 K C 2.601 179.150 176.600 -0.085 0.000 1.049 78 K CA 1.439 57.687 56.287 -0.064 0.000 0.931 78 K CB -0.340 32.139 32.500 -0.034 0.000 0.714 78 K HN 0.236 nan 8.250 nan 0.000 0.440 79 T N 1.802 116.292 114.554 -0.107 0.000 2.777 79 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 79 T C 1.813 176.347 174.700 -0.276 0.000 1.040 79 T CA 0.892 62.893 62.100 -0.164 0.000 1.141 79 T CB -0.063 68.710 68.868 -0.159 0.000 0.868 79 T HN 0.043 nan 8.240 nan 0.000 0.444 80 I N 1.797 122.217 120.570 -0.251 0.000 2.286 80 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 80 I C 2.479 178.456 176.117 -0.234 0.000 1.115 80 I CA 1.391 62.521 61.300 -0.284 0.000 1.392 80 I CB -1.330 36.495 38.000 -0.292 0.000 1.065 80 I HN 0.408 nan 8.210 nan 0.000 0.418 81 Q N -0.046 119.649 119.800 -0.175 0.000 2.084 81 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 81 Q C 2.237 178.177 176.000 -0.099 0.000 0.978 81 Q CA 1.535 57.263 55.803 -0.125 0.000 0.844 81 Q CB -0.219 28.464 28.738 -0.091 0.000 0.898 81 Q HN 0.395 nan 8.270 nan 0.000 0.426 82 Q N 1.005 120.748 119.800 -0.095 0.000 2.079 82 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 82 Q C 1.775 177.744 176.000 -0.053 0.000 0.974 82 Q CA 1.348 57.134 55.803 -0.028 0.000 0.840 82 Q CB -0.129 28.642 28.738 0.055 0.000 0.898 82 Q HN 0.409 nan 8.270 nan 0.000 0.430 83 I N 0.311 120.736 120.570 -0.243 0.000 2.226 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 83 I C 1.917 177.971 176.117 -0.106 0.000 1.100 83 I CA 1.611 62.752 61.300 -0.264 0.000 1.374 83 I CB -0.318 37.407 38.000 -0.458 0.000 1.057 83 I HN 0.314 nan 8.210 nan 0.000 0.413 84 D N 0.906 121.237 120.400 -0.116 0.000 2.117 84 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 84 D C 2.168 178.452 176.300 -0.027 0.000 0.987 84 D CA 1.557 55.517 54.000 -0.068 0.000 0.829 84 D CB 0.070 40.821 40.800 -0.083 0.000 0.961 84 D HN 0.299 nan 8.370 nan 0.000 0.460 85 A N 0.158 122.965 122.820 -0.022 0.000 1.930 85 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 85 A C 1.891 179.490 177.584 0.024 0.000 1.175 85 A CA 1.837 53.876 52.037 0.002 0.000 0.627 85 A CB -0.460 18.543 19.000 0.005 0.000 0.815 85 A HN 0.225 nan 8.150 nan 0.000 0.443 86 D N -0.624 119.805 120.400 0.048 0.000 2.137 86 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 86 D C 1.230 177.568 176.300 0.065 0.000 0.970 86 D CA 1.076 55.123 54.000 0.078 0.000 0.837 86 D CB 0.013 40.911 40.800 0.162 0.000 0.981 86 D HN 0.439 nan 8.370 nan 0.000 0.475 87 L N -0.420 120.835 121.223 0.053 0.000 3.410 87 L HA 0.345 4.685 4.340 -0.000 0.000 0.309 87 L C 1.072 177.956 176.870 0.022 0.000 1.254 87 L CA -0.468 54.398 54.840 0.044 0.000 1.048 87 L CB 1.227 43.323 42.059 0.062 0.000 1.442 87 L HN -0.157 nan 8.230 nan 0.000 0.615 88 G N 1.517 110.324 108.800 0.011 0.000 2.664 88 G HA2 0.330 4.290 3.960 -0.000 0.000 0.242 88 G HA3 0.330 4.290 3.960 -0.000 0.000 0.242 88 G C -2.164 172.745 174.900 0.016 0.000 1.225 88 G CA -0.382 44.724 45.100 0.010 0.000 0.849 88 G HN -0.069 nan 8.290 nan 0.000 0.581 89 P HA 0.293 nan 4.420 nan 0.000 0.276 89 P C -0.296 177.042 177.300 0.064 0.000 1.244 89 P CA -0.393 62.733 63.100 0.043 0.000 0.801 89 P CB 1.247 32.969 31.700 0.037 0.000 1.006 90 I N 1.299 121.947 120.570 0.131 0.000 2.416 90 I HA 0.003 4.173 4.170 -0.000 0.000 0.288 90 I C 1.309 177.609 176.117 0.306 0.000 1.051 90 I CA 0.261 61.663 61.300 0.169 0.000 1.375 90 I CB 0.519 38.575 38.000 0.093 0.000 1.407 90 I HN 0.311 nan 8.210 nan 0.000 0.516 91 S N 3.542 119.315 115.700 0.123 0.000 2.497 91 S HA 0.302 4.772 4.470 -0.000 0.000 0.221 91 S C 0.612 175.212 174.600 -0.000 0.000 1.037 91 S CA 0.063 58.250 58.200 -0.022 0.000 0.920 91 S CB 0.732 63.852 63.200 -0.135 0.000 0.800 91 S HN 0.873 nan 8.310 nan 0.000 0.505 92 G N 0.736 109.601 108.800 0.109 0.000 2.646 92 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 92 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 92 G C -2.383 172.552 174.900 0.058 0.000 1.445 92 G CA -0.622 44.533 45.100 0.093 0.000 0.814 92 G HN 0.171 nan 8.290 nan 0.000 0.495 93 L N 0.039 121.281 121.223 0.030 0.000 2.455 93 L HA 0.802 5.141 4.340 -0.000 0.000 0.264 93 L C -1.309 175.499 176.870 -0.104 0.000 0.968 93 L CA -0.774 54.027 54.840 -0.066 0.000 0.827 93 L CB 1.907 43.897 42.059 -0.114 0.000 1.317 93 L HN 0.489 nan 8.230 nan 0.000 0.407 94 I N 5.127 125.612 120.570 -0.142 0.000 2.405 94 I HA 0.496 4.666 4.170 -0.000 0.000 0.280 94 I C 0.088 176.119 176.117 -0.143 0.000 1.027 94 I CA -0.644 60.531 61.300 -0.208 0.000 1.161 94 I CB 1.793 39.588 38.000 -0.342 0.000 1.300 94 I HN 0.831 nan 8.210 nan 0.000 0.463 95 A N 5.526 128.272 122.820 -0.123 0.000 2.807 95 A HA 0.176 4.496 4.320 -0.000 0.000 0.307 95 A C 0.868 178.415 177.584 -0.062 0.000 1.532 95 A CA -0.218 51.765 52.037 -0.090 0.000 1.215 95 A CB -0.341 18.605 19.000 -0.091 0.000 1.127 95 A HN 0.827 nan 8.150 nan 0.000 0.543 96 N N 2.270 120.957 118.700 -0.021 0.000 2.332 96 N HA 0.055 4.795 4.740 -0.000 0.000 0.190 96 N C 0.691 176.239 175.510 0.064 0.000 1.117 96 N CA 0.613 53.692 53.050 0.048 0.000 0.883 96 N CB 0.257 38.828 38.487 0.138 0.000 1.089 96 N HN 0.578 nan 8.380 nan 0.000 0.480 97 A N 0.629 123.473 122.820 0.040 0.000 2.540 97 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 97 A C 0.520 178.115 177.584 0.019 0.000 1.061 97 A CA 0.679 52.741 52.037 0.041 0.000 0.758 97 A CB -0.169 18.847 19.000 0.027 0.000 0.991 97 A HN 0.400 nan 8.150 nan 0.000 0.502 98 G N -0.200 108.621 108.800 0.035 0.000 2.673 98 G HA2 0.709 4.669 3.960 -0.000 0.000 0.292 98 G HA3 0.709 4.669 3.960 -0.000 0.000 0.292 98 G C -0.833 174.088 174.900 0.035 0.000 1.450 98 G CA 0.164 45.277 45.100 0.022 0.000 0.837 98 G HN 2.034 nan 8.290 nan 0.000 0.505 99 V N -2.538 117.376 119.914 0.001 0.000 3.182 99 V HA 0.991 5.110 4.120 -0.000 0.000 0.308 99 V C -0.330 175.829 176.094 0.109 0.000 1.240 99 V CA -0.549 61.754 62.300 0.005 0.000 1.063 99 V CB 1.354 33.025 31.823 -0.253 0.000 1.076 99 V HN 1.482 nan 8.190 nan 0.000 0.446 100 S N -0.571 115.222 115.700 0.156 0.000 2.596 100 S HA 0.877 5.347 4.470 -0.000 0.000 0.270 100 S C -1.780 172.986 174.600 0.278 0.000 1.155 100 S CA -0.313 58.000 58.200 0.188 0.000 0.827 100 S CB 2.039 65.179 63.200 -0.099 0.000 1.130 100 S HN 1.418 nan 8.310 nan 0.000 0.467 101 V N 2.455 122.525 119.914 0.259 0.000 2.569 101 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 101 V C -0.932 175.239 176.094 0.129 0.000 1.044 101 V CA -0.621 61.818 62.300 0.232 0.000 0.874 101 V CB 1.731 33.744 31.823 0.316 0.000 1.002 101 V HN 0.694 nan 8.190 nan 0.000 0.424 102 V N 5.834 125.796 119.914 0.079 0.000 2.328 102 V HA 0.604 4.724 4.120 -0.000 0.000 0.278 102 V C -0.030 176.080 176.094 0.028 0.000 1.021 102 V CA -0.389 61.937 62.300 0.043 0.000 0.838 102 V CB 1.034 32.877 31.823 0.033 0.000 0.999 102 V HN 0.891 nan 8.190 nan 0.000 0.447 103 K N 4.676 125.079 120.400 0.005 0.000 2.575 103 K HA 0.472 4.792 4.320 -0.000 0.000 0.279 103 K C -3.046 173.536 176.600 -0.030 0.000 0.969 103 K CA -1.914 54.367 56.287 -0.009 0.000 0.868 103 K CB 2.781 35.274 32.500 -0.013 0.000 1.457 103 K HN 0.225 nan 8.250 nan 0.000 0.426 104 P HA -0.035 nan 4.420 nan 0.000 0.268 104 P C 0.059 177.326 177.300 -0.054 0.000 1.205 104 P CA 0.236 63.321 63.100 -0.026 0.000 0.771 104 P CB 0.721 32.413 31.700 -0.013 0.000 0.858 105 A N 3.379 126.162 122.820 -0.061 0.000 1.927 105 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 105 A C 2.024 179.567 177.584 -0.070 0.000 1.185 105 A CA 2.760 54.741 52.037 -0.094 0.000 0.639 105 A CB -2.120 16.848 19.000 -0.053 0.000 0.820 105 A HN 0.634 nan 8.150 nan 0.000 0.451 106 T N -2.400 112.134 114.554 -0.032 0.000 2.849 106 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 106 T C 1.280 175.973 174.700 -0.010 0.000 1.066 106 T CA 1.534 63.625 62.100 -0.015 0.000 1.130 106 T CB -0.234 68.631 68.868 -0.006 0.000 0.864 106 T HN 0.475 nan 8.240 nan 0.000 0.481 107 E N 0.766 120.955 120.200 -0.018 0.000 2.442 107 E HA 0.300 4.650 4.350 -0.000 0.000 0.195 107 E C 0.727 177.330 176.600 0.005 0.000 1.030 107 E CA -0.131 56.268 56.400 -0.002 0.000 0.869 107 E CB -0.206 29.494 29.700 -0.001 0.000 0.857 107 E HN 0.576 nan 8.360 nan 0.000 0.505 108 L N 2.031 123.233 121.223 -0.036 0.000 2.485 108 L HA 0.022 4.362 4.340 -0.000 0.000 0.275 108 L C 1.046 177.997 176.870 0.135 0.000 1.207 108 L CA 0.252 55.080 54.840 -0.020 0.000 0.855 108 L CB 0.253 42.100 42.059 -0.352 0.000 1.114 108 L HN 0.029 nan 8.230 nan 0.000 0.485 109 T N -2.558 112.144 114.554 0.246 0.000 2.938 109 T HA 0.191 4.541 4.350 -0.000 0.000 0.285 109 T C 0.911 175.848 174.700 0.395 0.000 1.028 109 T CA -0.653 61.604 62.100 0.263 0.000 1.005 109 T CB 1.303 70.291 68.868 0.199 0.000 1.157 109 T HN 0.528 nan 8.240 nan 0.000 0.550 110 H N 0.035 119.220 119.070 0.191 0.000 2.421 110 H HA -0.019 4.537 4.556 -0.000 0.000 0.298 110 H C 1.958 177.425 175.328 0.231 0.000 1.087 110 H CA 2.235 58.379 56.048 0.159 0.000 1.330 110 H CB -0.027 29.770 29.762 0.059 0.000 1.388 110 H HN 0.939 nan 8.280 nan 0.000 0.526 111 E N -0.117 120.287 120.200 0.340 0.000 2.106 111 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 111 E C 1.480 178.283 176.600 0.338 0.000 0.984 111 E CA 1.215 57.766 56.400 0.252 0.000 0.806 111 E CB 0.173 29.965 29.700 0.154 0.000 0.750 111 E HN 0.399 nan 8.360 nan 0.000 0.458 112 D N 0.099 120.741 120.400 0.403 0.000 2.117 112 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 112 D C 1.678 178.351 176.300 0.622 0.000 0.982 112 D CA 0.794 55.100 54.000 0.510 0.000 0.828 112 D CB -0.421 40.688 40.800 0.514 0.000 0.967 112 D HN 0.239 nan 8.370 nan 0.000 0.464 113 F N 1.866 122.047 119.950 0.385 0.000 2.102 113 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 113 F C 2.284 178.147 175.800 0.105 0.000 1.105 113 F CA 1.797 59.730 58.000 -0.111 0.000 1.239 113 F CB -0.130 38.586 39.000 -0.474 0.000 0.991 113 F HN -0.063 nan 8.300 nan 0.000 0.474 114 A N 0.183 123.178 122.820 0.291 0.000 1.908 114 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 114 A C 2.113 179.785 177.584 0.146 0.000 1.181 114 A CA 1.663 53.802 52.037 0.169 0.000 0.627 114 A CB -1.639 17.482 19.000 0.201 0.000 0.818 114 A HN 0.571 nan 8.150 nan 0.000 0.445 115 F N 0.928 120.938 119.950 0.100 0.000 2.069 115 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 115 F C 2.218 178.064 175.800 0.077 0.000 1.113 115 F CA 2.110 60.167 58.000 0.095 0.000 1.214 115 F CB -0.561 38.514 39.000 0.126 0.000 0.978 115 F HN 0.032 nan 8.300 nan 0.000 0.474 116 V N -0.808 119.051 119.914 -0.092 0.000 2.323 116 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 116 V C 2.155 178.069 176.094 -0.299 0.000 1.041 116 V CA 1.981 64.136 62.300 -0.242 0.000 1.025 116 V CB -1.119 30.733 31.823 0.049 0.000 0.656 116 V HN 0.344 nan 8.190 nan 0.000 0.451 117 Y N 0.437 120.495 120.300 -0.402 0.000 2.352 117 Y HA -0.150 4.400 4.550 -0.000 0.000 0.292 117 Y C 2.407 178.195 175.900 -0.187 0.000 1.136 117 Y CA 1.417 59.278 58.100 -0.399 0.000 1.227 117 Y CB -0.346 37.652 38.460 -0.770 0.000 0.991 117 Y HN 0.286 nan 8.280 nan 0.000 0.545 118 D N -0.966 119.426 120.400 -0.014 0.000 2.219 118 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 118 D C 2.127 178.478 176.300 0.085 0.000 0.970 118 D CA 0.985 55.035 54.000 0.083 0.000 0.851 118 D CB 0.048 40.886 40.800 0.064 0.000 0.943 118 D HN 0.168 nan 8.370 nan 0.000 0.488 119 V N 0.663 120.535 119.914 -0.070 0.000 2.436 119 V HA -0.055 4.065 4.120 -0.000 0.000 0.240 119 V C 1.734 177.768 176.094 -0.102 0.000 1.040 119 V CA 0.844 63.092 62.300 -0.087 0.000 1.052 119 V CB -0.312 31.402 31.823 -0.181 0.000 0.707 119 V HN 0.035 nan 8.190 nan 0.000 0.469 120 N N 0.082 118.674 118.700 -0.181 0.000 2.396 120 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 120 N C 1.303 176.699 175.510 -0.190 0.000 1.028 120 N CA 1.175 54.099 53.050 -0.211 0.000 0.893 120 N CB 0.176 38.465 38.487 -0.330 0.000 0.967 120 N HN 0.405 nan 8.380 nan 0.000 0.440 121 V N -1.187 118.643 119.914 -0.140 0.000 3.134 121 V HA 0.112 4.232 4.120 -0.000 0.000 0.222 121 V C 1.486 177.630 176.094 0.083 0.000 1.247 121 V CA -0.084 62.189 62.300 -0.045 0.000 1.281 121 V CB -0.641 31.170 31.823 -0.020 0.000 1.169 121 V HN 0.003 nan 8.190 nan 0.000 0.512 122 F N 2.824 122.784 119.950 0.018 0.000 2.134 122 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 122 F C 2.119 177.996 175.800 0.129 0.000 1.097 122 F CA 1.919 59.979 58.000 0.100 0.000 1.264 122 F CB -0.755 38.285 39.000 0.066 0.000 1.001 122 F HN 0.148 nan 8.300 nan 0.000 0.479 123 G N -0.099 108.713 108.800 0.020 0.000 2.440 123 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 123 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 123 G C 1.771 176.579 174.900 -0.154 0.000 1.154 123 G CA 1.252 46.301 45.100 -0.085 0.000 0.767 123 G HN 0.347 nan 8.290 nan 0.000 0.552 124 V N 0.535 120.390 119.914 -0.098 0.000 2.261 124 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 124 V C 2.321 178.347 176.094 -0.113 0.000 1.047 124 V CA 1.884 64.128 62.300 -0.093 0.000 1.015 124 V CB -0.720 31.067 31.823 -0.060 0.000 0.642 124 V HN 0.407 nan 8.190 nan 0.000 0.446 125 F N 2.173 121.993 119.950 -0.217 0.000 2.065 125 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 125 F C 2.298 177.928 175.800 -0.282 0.000 1.112 125 F CA 2.429 60.299 58.000 -0.215 0.000 1.212 125 F CB -0.624 38.244 39.000 -0.219 0.000 0.975 125 F HN 0.239 nan 8.300 nan 0.000 0.476 126 N N -0.198 118.073 118.700 -0.714 0.000 2.069 126 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 126 N C 1.734 176.925 175.510 -0.532 0.000 1.031 126 N CA 2.421 55.006 53.050 -0.775 0.000 0.852 126 N CB -0.748 37.284 38.487 -0.758 0.000 1.018 126 N HN 0.403 nan 8.380 nan 0.000 0.423 127 T N -0.461 113.862 114.554 -0.384 0.000 2.708 127 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 127 T C 2.171 176.676 174.700 -0.326 0.000 1.037 127 T CA 1.349 63.268 62.100 -0.301 0.000 1.146 127 T CB -0.734 68.005 68.868 -0.216 0.000 0.865 127 T HN 0.368 nan 8.240 nan 0.000 0.435 128 C N 1.428 120.557 119.300 -0.286 0.000 2.429 128 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 128 C C 2.921 177.756 174.990 -0.258 0.000 1.262 128 C CA 0.361 59.270 59.018 -0.181 0.000 1.733 128 C CB -0.939 26.811 27.740 0.016 0.000 2.010 128 C HN 0.474 nan 8.230 nan 0.000 0.483 129 R N 1.564 121.824 120.500 -0.400 0.000 2.081 129 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 129 R C 2.224 178.267 176.300 -0.428 0.000 1.131 129 R CA 2.120 57.969 56.100 -0.418 0.000 0.960 129 R CB -0.768 29.073 30.300 -0.765 0.000 0.856 129 R HN 0.469 nan 8.270 nan 0.000 0.436 130 A N 0.428 122.996 122.820 -0.419 0.000 1.902 130 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 130 A C 2.458 179.761 177.584 -0.469 0.000 1.181 130 A CA 1.738 53.553 52.037 -0.371 0.000 0.623 130 A CB -0.613 18.197 19.000 -0.316 0.000 0.818 130 A HN 0.207 nan 8.150 nan 0.000 0.443 131 V N -0.263 119.299 119.914 -0.587 0.000 2.307 131 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 131 V C 3.051 178.492 176.094 -1.089 0.000 1.045 131 V CA 1.851 63.614 62.300 -0.894 0.000 1.024 131 V CB -1.207 30.017 31.823 -0.999 0.000 0.651 131 V HN 0.611 nan 8.190 nan 0.000 0.449 132 A N -0.367 121.919 122.820 -0.890 0.000 1.933 132 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 132 A C 2.299 179.520 177.584 -0.606 0.000 1.175 132 A CA 1.872 53.398 52.037 -0.852 0.000 0.628 132 A CB -0.424 17.581 19.000 -1.657 0.000 0.814 132 A HN 0.525 nan 8.150 nan 0.000 0.444 133 K N -0.962 119.135 120.400 -0.505 0.000 2.057 133 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 133 K C 1.936 178.388 176.600 -0.246 0.000 1.049 133 K CA 1.375 57.474 56.287 -0.313 0.000 0.931 133 K CB -0.381 31.978 32.500 -0.234 0.000 0.714 133 K HN 0.409 nan 8.250 nan 0.000 0.440 134 L N 0.476 121.513 121.223 -0.310 0.000 2.017 134 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 134 L C 1.903 178.718 176.870 -0.092 0.000 1.073 134 L CA 1.697 56.400 54.840 -0.229 0.000 0.745 134 L CB -0.600 41.269 42.059 -0.317 0.000 0.894 134 L HN 0.261 nan 8.230 nan 0.000 0.432 135 W N -0.095 121.077 121.300 -0.214 0.000 2.338 135 W HA -0.164 4.496 4.660 -0.000 0.000 0.304 135 W C 2.565 178.975 176.519 -0.182 0.000 1.212 135 W CA 1.232 58.459 57.345 -0.196 0.000 1.264 135 W CB -1.164 28.157 29.460 -0.232 0.000 1.142 135 W HN 0.208 nan 8.180 nan 0.000 0.512 136 L N -0.275 120.953 121.223 0.009 0.000 2.046 136 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 136 L C 2.682 179.534 176.870 -0.031 0.000 1.077 136 L CA 1.723 56.536 54.840 -0.046 0.000 0.747 136 L CB -1.009 40.980 42.059 -0.117 0.000 0.896 136 L HN 0.036 nan 8.230 nan 0.000 0.432 137 Q N 0.706 120.481 119.800 -0.042 0.000 2.050 137 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 137 Q C 1.792 177.782 176.000 -0.017 0.000 0.980 137 Q CA 1.524 57.307 55.803 -0.034 0.000 0.840 137 Q CB 0.127 28.836 28.738 -0.049 0.000 0.898 137 Q HN 0.417 nan 8.270 nan 0.000 0.424 138 K N 0.140 120.539 120.400 -0.001 0.000 2.487 138 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 138 K C -0.257 176.345 176.600 0.003 0.000 1.027 138 K CA 0.173 56.464 56.287 0.007 0.000 1.054 138 K CB 0.309 32.825 32.500 0.026 0.000 0.824 138 K HN 0.279 nan 8.250 nan 0.000 0.510 139 Q N 0.984 120.784 119.800 -0.000 0.000 2.463 139 Q HA -0.220 4.120 4.340 -0.000 0.000 0.299 139 Q C -0.992 174.984 176.000 -0.040 0.000 1.353 139 Q CA 0.643 56.435 55.803 -0.019 0.000 0.828 139 Q CB -1.447 27.279 28.738 -0.021 0.000 1.157 139 Q HN 0.441 nan 8.270 nan 0.000 0.436 140 Q N 0.063 119.838 119.800 -0.042 0.000 2.301 140 Q HA 0.564 4.903 4.340 -0.000 0.000 0.267 140 Q C -0.421 175.386 176.000 -0.321 0.000 1.035 140 Q CA -0.800 54.916 55.803 -0.146 0.000 0.856 140 Q CB 1.897 30.581 28.738 -0.091 0.000 1.337 140 Q HN 0.056 nan 8.270 nan 0.000 0.450 141 K N 0.025 120.162 120.400 -0.437 0.000 2.106 141 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 141 K C -0.329 175.654 176.600 -1.029 0.000 0.987 141 K CA -0.614 55.350 56.287 -0.539 0.000 0.904 141 K CB 1.476 33.780 32.500 -0.327 0.000 1.071 141 K HN 0.758 nan 8.250 nan 0.000 0.453 142 G N -0.502 107.660 108.800 -1.064 0.000 2.576 142 G HA2 0.368 4.328 3.960 -0.000 0.000 0.290 142 G HA3 0.368 4.328 3.960 -0.000 0.000 0.290 142 G C -1.727 172.799 174.900 -0.622 0.000 1.442 142 G CA -0.468 43.785 45.100 -1.412 0.000 0.792 142 G HN 0.365 nan 8.290 nan 0.000 0.491 143 S N -0.813 114.700 115.700 -0.312 0.000 2.538 143 S HA 0.784 5.254 4.470 -0.000 0.000 0.288 143 S C -0.835 173.830 174.600 0.109 0.000 1.108 143 S CA -0.674 57.495 58.200 -0.052 0.000 0.971 143 S CB 0.879 64.029 63.200 -0.082 0.000 1.041 143 S HN 0.539 nan 8.310 nan 0.000 0.483 144 I N 3.948 124.593 120.570 0.126 0.000 2.465 144 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 144 I C -0.990 175.136 176.117 0.014 0.000 1.014 144 I CA -0.955 60.404 61.300 0.099 0.000 1.093 144 I CB 2.184 40.279 38.000 0.160 0.000 1.267 144 I HN 0.311 nan 8.210 nan 0.000 0.431 145 V N 6.814 126.695 119.914 -0.054 0.000 2.448 145 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 145 V C -0.174 175.848 176.094 -0.119 0.000 1.025 145 V CA -0.691 61.550 62.300 -0.098 0.000 0.859 145 V CB 2.155 33.871 31.823 -0.178 0.000 0.988 145 V HN 0.385 nan 8.190 nan 0.000 0.431 146 V N 3.527 123.391 119.914 -0.084 0.000 2.435 146 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 146 V C 0.430 176.481 176.094 -0.071 0.000 1.030 146 V CA -0.430 61.822 62.300 -0.079 0.000 0.881 146 V CB 2.075 33.862 31.823 -0.059 0.000 0.983 146 V HN 0.925 nan 8.190 nan 0.000 0.445 147 T N 3.986 118.510 114.554 -0.051 0.000 2.738 147 T HA 0.209 4.559 4.350 -0.000 0.000 0.294 147 T C 0.616 175.312 174.700 -0.006 0.000 0.914 147 T CA 0.293 62.402 62.100 0.016 0.000 1.052 147 T CB 0.986 69.923 68.868 0.114 0.000 0.897 147 T HN 0.752 nan 8.240 nan 0.000 0.522 148 S N 2.777 118.460 115.700 -0.027 0.000 3.757 148 S HA 0.749 5.219 4.470 -0.000 0.000 0.190 148 S C 0.328 174.910 174.600 -0.029 0.000 0.948 148 S CA -0.258 57.904 58.200 -0.064 0.000 1.592 148 S CB 0.614 63.758 63.200 -0.093 0.000 0.656 148 S HN 0.723 nan 8.310 nan 0.000 0.640 149 S N -1.217 114.474 115.700 -0.016 0.000 2.680 149 S HA 0.186 4.655 4.470 -0.000 0.000 0.284 149 S C 0.308 174.974 174.600 0.110 0.000 1.055 149 S CA 0.057 58.280 58.200 0.039 0.000 0.849 149 S CB 0.238 63.457 63.200 0.030 0.000 1.068 149 S HN 0.725 nan 8.310 nan 0.000 0.453 150 M N 1.869 121.546 119.600 0.128 0.000 2.549 150 M HA 0.132 4.612 4.480 -0.000 0.000 0.260 150 M C 1.192 177.523 176.300 0.052 0.000 1.076 150 M CA 1.699 57.092 55.300 0.156 0.000 1.090 150 M CB -0.618 31.977 32.600 -0.009 0.000 1.418 150 M HN 0.363 nan 8.290 nan 0.000 0.486 151 S N 1.385 117.104 115.700 0.031 0.000 2.537 151 S HA -0.076 4.394 4.470 -0.000 0.000 0.240 151 S C 2.002 176.609 174.600 0.013 0.000 0.981 151 S CA 1.318 59.537 58.200 0.032 0.000 0.948 151 S CB -0.488 62.774 63.200 0.102 0.000 0.759 151 S HN 0.825 nan 8.310 nan 0.000 0.531 152 S N 0.737 116.456 115.700 0.031 0.000 2.481 152 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 152 S C 1.581 176.215 174.600 0.057 0.000 0.996 152 S CA 0.412 58.630 58.200 0.029 0.000 0.942 152 S CB -0.047 63.185 63.200 0.052 0.000 0.768 152 S HN 0.381 nan 8.310 nan 0.000 0.520 153 Q N 0.530 120.363 119.800 0.055 0.000 2.431 153 Q HA 0.473 4.813 4.340 -0.000 0.000 0.244 153 Q C 0.921 176.919 176.000 -0.003 0.000 0.880 153 Q CA 0.400 56.212 55.803 0.015 0.000 0.954 153 Q CB 0.632 29.333 28.738 -0.062 0.000 1.105 153 Q HN 0.819 nan 8.270 nan 0.000 0.558 154 I N -2.830 117.740 120.570 -0.000 0.000 3.145 154 I HA 0.510 4.680 4.170 -0.000 0.000 0.313 154 I C -0.667 175.477 176.117 0.045 0.000 1.122 154 I CA -1.402 59.907 61.300 0.016 0.000 0.987 154 I CB 1.786 39.786 38.000 -0.000 0.000 1.236 154 I HN -0.323 nan 8.210 nan 0.000 0.453 155 I N 2.710 123.319 120.570 0.064 0.000 2.353 155 I HA 0.335 4.505 4.170 -0.000 0.000 0.293 155 I C -0.142 176.039 176.117 0.108 0.000 0.992 155 I CA -0.284 61.069 61.300 0.089 0.000 1.268 155 I CB 0.743 38.794 38.000 0.085 0.000 1.387 155 I HN 0.686 nan 8.210 nan 0.000 0.478 156 N N 4.811 123.591 118.700 0.134 0.000 2.467 156 N HA 0.260 5.000 4.740 -0.000 0.000 0.262 156 N C -0.408 175.221 175.510 0.198 0.000 1.234 156 N CA -0.381 52.784 53.050 0.191 0.000 0.952 156 N CB 0.723 39.342 38.487 0.219 0.000 1.158 156 N HN 0.461 nan 8.380 nan 0.000 0.463 157 Q N -0.174 119.777 119.800 0.252 0.000 2.274 157 Q HA 0.342 4.682 4.340 -0.000 0.000 0.260 157 Q C -0.020 176.129 176.000 0.248 0.000 0.974 157 Q CA -0.559 55.387 55.803 0.237 0.000 0.876 157 Q CB 1.723 30.652 28.738 0.319 0.000 1.297 157 Q HN 0.797 nan 8.270 nan 0.000 0.446 158 S N -0.691 115.101 115.700 0.153 0.000 2.511 158 S HA 0.159 4.629 4.470 -0.000 0.000 0.214 158 S C 0.506 175.096 174.600 -0.016 0.000 0.997 158 S CA 0.171 58.433 58.200 0.103 0.000 0.908 158 S CB 0.334 63.568 63.200 0.055 0.000 0.803 158 S HN 0.600 nan 8.310 nan 0.000 0.504 159 S N 0.283 115.867 115.700 -0.195 0.000 2.636 159 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 159 S C -1.136 173.024 174.600 -0.734 0.000 1.159 159 S CA -1.051 56.724 58.200 -0.710 0.000 0.815 159 S CB 0.427 63.435 63.200 -0.319 0.000 1.130 159 S HN 0.414 nan 8.310 nan 0.000 0.471 160 L N 3.052 123.857 121.223 -0.696 0.000 2.660 160 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 160 L C 1.084 177.930 176.870 -0.041 0.000 1.194 160 L CA 1.657 56.422 54.840 -0.125 0.000 0.945 160 L CB -1.401 40.632 42.059 -0.044 0.000 1.212 160 L HN 0.988 nan 8.230 nan 0.000 0.490 161 N N 2.244 120.973 118.700 0.048 0.000 2.753 161 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 161 N C 0.189 175.712 175.510 0.022 0.000 1.097 161 N CA 0.652 53.724 53.050 0.036 0.000 0.786 161 N CB -0.660 37.836 38.487 0.015 0.000 1.137 161 N HN 0.892 nan 8.380 nan 0.000 0.566 162 G N 0.267 109.074 108.800 0.011 0.000 2.487 162 G HA2 0.463 4.423 3.960 -0.000 0.000 0.314 162 G HA3 0.463 4.423 3.960 -0.000 0.000 0.314 162 G C -0.367 174.558 174.900 0.042 0.000 1.267 162 G CA 0.034 45.137 45.100 0.005 0.000 0.937 162 G HN 0.198 nan 8.290 nan 0.000 0.481 163 S N 1.360 117.089 115.700 0.048 0.000 2.568 163 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 163 S C 0.330 174.972 174.600 0.070 0.000 1.338 163 S CA -0.506 57.736 58.200 0.069 0.000 1.045 163 S CB 0.621 63.856 63.200 0.058 0.000 0.873 163 S HN 0.694 nan 8.310 nan 0.000 0.516 164 L N 6.011 127.293 121.223 0.098 0.000 2.312 164 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 164 L C 0.565 177.481 176.870 0.077 0.000 1.091 164 L CA 0.063 54.959 54.840 0.093 0.000 0.846 164 L CB 0.178 42.315 42.059 0.130 0.000 1.219 164 L HN 0.795 nan 8.230 nan 0.000 0.439 165 T N 2.748 117.333 114.554 0.051 0.000 2.771 165 T HA 0.289 4.639 4.350 -0.000 0.000 0.277 165 T C 0.204 174.925 174.700 0.035 0.000 0.919 165 T CA -0.150 61.971 62.100 0.036 0.000 1.163 165 T CB -0.276 68.600 68.868 0.013 0.000 0.876 165 T HN 0.786 nan 8.240 nan 0.000 0.545 166 Q N 1.674 121.510 119.800 0.059 0.000 3.214 166 Q HA 0.268 4.608 4.340 -0.000 0.000 0.277 166 Q C 0.644 176.731 176.000 0.145 0.000 0.737 166 Q CA -0.634 55.223 55.803 0.090 0.000 0.971 166 Q CB -0.130 28.677 28.738 0.114 0.000 1.528 166 Q HN 0.483 nan 8.270 nan 0.000 0.375 167 V N -2.773 117.178 119.914 0.061 0.000 2.568 167 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 167 V C 1.613 177.914 176.094 0.344 0.000 1.072 167 V CA 1.391 63.776 62.300 0.142 0.000 1.084 167 V CB -1.085 30.788 31.823 0.084 0.000 0.676 167 V HN 0.544 nan 8.190 nan 0.000 0.469 168 F N -0.977 119.125 119.950 0.252 0.000 2.259 168 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 168 F C 2.420 178.314 175.800 0.156 0.000 1.088 168 F CA 1.510 59.703 58.000 0.322 0.000 1.358 168 F CB -0.279 38.946 39.000 0.375 0.000 1.040 168 F HN 0.260 nan 8.300 nan 0.000 0.505 169 Y N 1.640 122.070 120.300 0.217 0.000 2.109 169 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 169 Y C 2.230 178.149 175.900 0.032 0.000 1.131 169 Y CA 1.701 59.840 58.100 0.065 0.000 1.121 169 Y CB -0.873 37.625 38.460 0.064 0.000 0.987 169 Y HN -0.054 nan 8.280 nan 0.000 0.495 170 N N -0.181 118.595 118.700 0.126 0.000 2.069 170 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 170 N C 1.973 177.462 175.510 -0.036 0.000 1.031 170 N CA 1.927 54.984 53.050 0.013 0.000 0.852 170 N CB -0.371 38.192 38.487 0.127 0.000 1.018 170 N HN 0.499 nan 8.380 nan 0.000 0.423 171 S N 0.933 116.683 115.700 0.083 0.000 2.402 171 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 171 S C 2.215 176.815 174.600 0.000 0.000 1.021 171 S CA 1.385 59.659 58.200 0.124 0.000 0.974 171 S CB -0.500 62.883 63.200 0.304 0.000 0.800 171 S HN 0.416 nan 8.310 nan 0.000 0.484 172 S N 2.090 117.642 115.700 -0.247 0.000 2.402 172 S HA -0.009 4.461 4.470 -0.000 0.000 0.229 172 S C 1.827 176.194 174.600 -0.387 0.000 1.021 172 S CA 0.574 58.405 58.200 -0.616 0.000 0.974 172 S CB -0.364 62.251 63.200 -0.977 0.000 0.800 172 S HN 0.329 nan 8.310 nan 0.000 0.484 173 K N 1.754 121.930 120.400 -0.373 0.000 2.155 173 K HA 0.279 4.599 4.320 -0.000 0.000 0.203 173 K C 2.475 178.984 176.600 -0.153 0.000 1.052 173 K CA 1.133 57.241 56.287 -0.299 0.000 0.948 173 K CB -1.074 31.198 32.500 -0.379 0.000 0.728 173 K HN 0.503 nan 8.250 nan 0.000 0.448 174 A N 1.576 124.337 122.820 -0.099 0.000 1.902 174 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 174 A C 2.415 179.978 177.584 -0.034 0.000 1.181 174 A CA 2.009 54.025 52.037 -0.035 0.000 0.623 174 A CB -0.580 18.424 19.000 0.007 0.000 0.818 174 A HN 0.273 nan 8.150 nan 0.000 0.443 175 A N -1.037 121.762 122.820 -0.034 0.000 1.877 175 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 175 A C 2.412 179.967 177.584 -0.048 0.000 1.186 175 A CA 1.724 53.753 52.037 -0.013 0.000 0.620 175 A CB -1.481 17.538 19.000 0.033 0.000 0.822 175 A HN 0.791 nan 8.150 nan 0.000 0.443 176 C N -0.536 118.709 119.300 -0.091 0.000 2.413 176 C HA -0.101 4.359 4.460 -0.000 0.000 0.276 176 C C 3.108 178.051 174.990 -0.078 0.000 1.236 176 C CA 1.809 60.772 59.018 -0.091 0.000 1.735 176 C CB -1.313 26.349 27.740 -0.128 0.000 2.031 176 C HN 0.561 nan 8.230 nan 0.000 0.474 177 S N 0.148 115.799 115.700 -0.082 0.000 2.402 177 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 177 S C 1.593 176.149 174.600 -0.073 0.000 1.021 177 S CA 1.674 59.823 58.200 -0.085 0.000 0.974 177 S CB -0.617 62.531 63.200 -0.086 0.000 0.800 177 S HN 0.835 nan 8.310 nan 0.000 0.484 178 N N 1.034 119.701 118.700 -0.056 0.000 2.207 178 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 178 N C 1.705 177.178 175.510 -0.062 0.000 1.020 178 N CA 0.532 53.551 53.050 -0.051 0.000 0.858 178 N CB -0.274 38.193 38.487 -0.033 0.000 0.991 178 N HN 0.199 nan 8.380 nan 0.000 0.427 179 L N 0.405 121.594 121.223 -0.057 0.000 2.079 179 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 179 L C 1.844 178.662 176.870 -0.086 0.000 1.081 179 L CA 1.339 56.143 54.840 -0.060 0.000 0.752 179 L CB -0.614 41.428 42.059 -0.029 0.000 0.896 179 L HN 0.078 nan 8.230 nan 0.000 0.433 180 V N -0.190 119.677 119.914 -0.079 0.000 2.332 180 V HA -0.336 3.783 4.120 -0.000 0.000 0.248 180 V C 2.579 178.611 176.094 -0.103 0.000 1.055 180 V CA 2.233 64.483 62.300 -0.083 0.000 1.038 180 V CB -0.646 31.138 31.823 -0.065 0.000 0.651 180 V HN 0.521 nan 8.190 nan 0.000 0.450 181 K N 0.075 120.417 120.400 -0.097 0.000 2.057 181 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 181 K C 2.286 178.808 176.600 -0.130 0.000 1.049 181 K CA 1.449 57.677 56.287 -0.099 0.000 0.931 181 K CB -0.681 31.770 32.500 -0.081 0.000 0.714 181 K HN 0.543 nan 8.250 nan 0.000 0.440 182 G N 1.660 110.376 108.800 -0.140 0.000 2.418 182 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 182 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 182 G C 1.521 176.241 174.900 -0.299 0.000 1.158 182 G CA 0.626 45.622 45.100 -0.173 0.000 0.771 182 G HN 0.072 nan 8.290 nan 0.000 0.545 183 L N 0.585 121.573 121.223 -0.391 0.000 2.056 183 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 183 L C 3.413 179.878 176.870 -0.676 0.000 1.078 183 L CA 0.931 55.282 54.840 -0.814 0.000 0.749 183 L CB -0.515 41.051 42.059 -0.822 0.000 0.901 183 L HN 0.291 nan 8.230 nan 0.000 0.433 184 A N 0.323 122.964 122.820 -0.298 0.000 1.940 184 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 184 A C 2.545 180.057 177.584 -0.120 0.000 1.176 184 A CA 1.811 53.772 52.037 -0.126 0.000 0.631 184 A CB -0.658 18.301 19.000 -0.068 0.000 0.814 184 A HN 0.412 nan 8.150 nan 0.000 0.446 185 A N -0.333 122.390 122.820 -0.162 0.000 1.902 185 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 185 A C 1.935 179.458 177.584 -0.102 0.000 1.181 185 A CA 1.663 53.631 52.037 -0.115 0.000 0.623 185 A CB -0.435 18.498 19.000 -0.111 0.000 0.818 185 A HN 0.644 nan 8.150 nan 0.000 0.443 186 E N -1.757 118.319 120.200 -0.206 0.000 2.230 186 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 186 E C 1.089 177.763 176.600 0.122 0.000 0.987 186 E CA 0.574 56.903 56.400 -0.117 0.000 0.841 186 E CB -0.034 29.526 29.700 -0.234 0.000 0.783 186 E HN 0.872 nan 8.360 nan 0.000 0.481 187 W N -0.178 121.131 121.300 0.015 0.000 3.220 187 W HA 0.420 5.080 4.660 -0.000 0.000 0.328 187 W C 1.813 178.334 176.519 0.003 0.000 1.205 187 W CA -0.403 56.954 57.345 0.019 0.000 1.773 187 W CB -0.544 28.939 29.460 0.038 0.000 1.086 187 W HN 0.038 nan 8.180 nan 0.000 0.622 188 A N 1.235 124.153 122.820 0.165 0.000 1.892 188 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 188 A C 2.214 179.837 177.584 0.065 0.000 1.188 188 A CA 2.926 55.011 52.037 0.079 0.000 0.631 188 A CB -1.054 17.958 19.000 0.020 0.000 0.822 188 A HN 0.195 nan 8.150 nan 0.000 0.447 189 S N -0.480 115.263 115.700 0.071 0.000 2.474 189 S HA 0.232 4.702 4.470 -0.000 0.000 0.235 189 S C 1.581 176.207 174.600 0.043 0.000 0.997 189 S CA 0.958 59.188 58.200 0.049 0.000 0.949 189 S CB -0.345 62.883 63.200 0.047 0.000 0.766 189 S HN 0.954 nan 8.310 nan 0.000 0.517 190 A N 0.641 123.499 122.820 0.063 0.000 2.307 190 A HA 0.614 4.934 4.320 -0.000 0.000 0.218 190 A C 1.570 179.148 177.584 -0.010 0.000 1.228 190 A CA 0.229 52.283 52.037 0.029 0.000 0.857 190 A CB -1.070 17.951 19.000 0.036 0.000 0.897 190 A HN 1.446 nan 8.150 nan 0.000 0.495 191 G N -0.497 108.301 108.800 -0.004 0.000 2.176 191 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 191 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 191 G C -0.044 174.807 174.900 -0.082 0.000 1.024 191 G CA 0.454 45.525 45.100 -0.048 0.000 0.755 191 G HN 0.507 nan 8.290 nan 0.000 0.507 192 I N 0.440 121.011 120.570 0.002 0.000 2.362 192 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 192 I C 0.715 176.904 176.117 0.119 0.000 0.994 192 I CA -0.799 60.522 61.300 0.035 0.000 1.158 192 I CB 1.244 39.342 38.000 0.164 0.000 1.315 192 I HN 0.019 nan 8.210 nan 0.000 0.451 193 R N 5.003 125.540 120.500 0.061 0.000 2.540 193 R HA 0.792 5.132 4.340 -0.000 0.000 0.287 193 R C -1.232 175.137 176.300 0.115 0.000 0.980 193 R CA -0.842 55.299 56.100 0.068 0.000 0.966 193 R CB 2.368 32.674 30.300 0.009 0.000 1.106 193 R HN 0.316 nan 8.270 nan 0.000 0.480 194 V N 2.795 122.766 119.914 0.094 0.000 2.623 194 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 194 V C -0.650 175.470 176.094 0.044 0.000 1.054 194 V CA -0.971 61.380 62.300 0.086 0.000 0.882 194 V CB 1.897 33.773 31.823 0.088 0.000 1.002 194 V HN 0.799 nan 8.190 nan 0.000 0.424 195 N N 1.940 120.664 118.700 0.040 0.000 2.329 195 N HA 0.777 5.516 4.740 -0.000 0.000 0.282 195 N C -0.793 174.738 175.510 0.035 0.000 1.198 195 N CA -0.449 52.644 53.050 0.071 0.000 0.790 195 N CB 2.832 41.396 38.487 0.128 0.000 1.579 195 N HN 0.804 nan 8.380 nan 0.000 0.475 196 A N 1.100 123.939 122.820 0.032 0.000 2.317 196 A HA 0.640 4.960 4.320 -0.000 0.000 0.327 196 A C -0.699 176.884 177.584 -0.002 0.000 1.178 196 A CA -0.588 51.429 52.037 -0.034 0.000 0.817 196 A CB 0.650 19.582 19.000 -0.113 0.000 1.189 196 A HN 0.635 nan 8.150 nan 0.000 0.489 197 L N 2.149 123.360 121.223 -0.019 0.000 2.305 197 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 197 L C -0.534 176.331 176.870 -0.009 0.000 1.013 197 L CA -0.095 54.756 54.840 0.018 0.000 0.819 197 L CB 1.719 43.809 42.059 0.051 0.000 1.227 197 L HN 0.568 nan 8.230 nan 0.000 0.417 198 S N 6.210 121.875 115.700 -0.057 0.000 2.577 198 S HA 0.453 4.923 4.470 -0.000 0.000 0.294 198 S C -2.491 172.173 174.600 0.106 0.000 1.161 198 S CA -1.064 57.129 58.200 -0.011 0.000 1.143 198 S CB 1.165 64.281 63.200 -0.141 0.000 0.991 198 S HN 0.462 nan 8.310 nan 0.000 0.475 199 P HA 0.305 nan 4.420 nan 0.000 0.274 199 P C 0.615 177.920 177.300 0.009 0.000 1.237 199 P CA -0.131 63.009 63.100 0.066 0.000 0.793 199 P CB 0.610 32.341 31.700 0.053 0.000 0.977 200 G N 0.037 108.812 108.800 -0.043 0.000 2.714 200 G HA2 0.254 4.214 3.960 -0.000 0.000 0.197 200 G HA3 0.254 4.214 3.960 -0.000 0.000 0.197 200 G C -0.910 173.813 174.900 -0.295 0.000 1.449 200 G CA -0.526 44.462 45.100 -0.186 0.000 1.065 200 G HN 0.375 nan 8.290 nan 0.000 0.575 201 Y N -0.449 119.687 120.300 -0.275 0.000 2.544 201 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 201 Y C 0.429 176.022 175.900 -0.512 0.000 1.136 201 Y CA -0.004 57.715 58.100 -0.633 0.000 1.417 201 Y CB 0.899 38.555 38.460 -1.340 0.000 1.229 201 Y HN 0.014 nan 8.280 nan 0.000 0.532 202 V N 3.922 123.723 119.914 -0.189 0.000 2.680 202 V HA 0.246 4.366 4.120 -0.000 0.000 0.309 202 V C -0.398 175.803 176.094 0.180 0.000 1.052 202 V CA -1.494 60.814 62.300 0.015 0.000 0.908 202 V CB 1.881 33.710 31.823 0.010 0.000 1.001 202 V HN 0.670 nan 8.190 nan 0.000 0.431 203 N N 3.294 122.152 118.700 0.263 0.000 2.411 203 N HA 0.407 5.147 4.740 -0.000 0.000 0.259 203 N C 0.131 175.719 175.510 0.131 0.000 1.103 203 N CA 0.054 53.255 53.050 0.252 0.000 0.954 203 N CB 1.540 40.136 38.487 0.183 0.000 1.085 203 N HN 0.985 nan 8.380 nan 0.000 0.485 204 T N -2.013 112.613 114.554 0.120 0.000 2.773 204 T HA 0.315 4.665 4.350 -0.000 0.000 0.278 204 T C 0.706 175.451 174.700 0.075 0.000 1.011 204 T CA -0.725 61.424 62.100 0.081 0.000 1.014 204 T CB 1.302 70.216 68.868 0.077 0.000 1.293 204 T HN 0.119 nan 8.240 nan 0.000 0.554 205 D N 0.346 120.792 120.400 0.077 0.000 2.158 205 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 205 D C 1.947 178.337 176.300 0.150 0.000 0.995 205 D CA 1.517 55.575 54.000 0.097 0.000 0.846 205 D CB -0.165 40.703 40.800 0.112 0.000 0.941 205 D HN 0.542 nan 8.370 nan 0.000 0.456 206 Q N 0.015 119.904 119.800 0.149 0.000 2.224 206 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 206 Q C 2.170 178.250 176.000 0.134 0.000 0.970 206 Q CA 1.029 56.937 55.803 0.175 0.000 0.865 206 Q CB -0.491 28.323 28.738 0.127 0.000 0.922 206 Q HN 0.201 nan 8.270 nan 0.000 0.445 207 T N 0.729 115.342 114.554 0.098 0.000 2.665 207 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 207 T C 1.849 176.536 174.700 -0.021 0.000 1.035 207 T CA 1.473 63.622 62.100 0.081 0.000 1.151 207 T CB -0.509 68.429 68.868 0.116 0.000 0.862 207 T HN 0.458 nan 8.240 nan 0.000 0.438 208 A N 0.935 123.680 122.820 -0.126 0.000 2.178 208 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 208 A C 1.548 178.896 177.584 -0.395 0.000 1.157 208 A CA 1.115 52.977 52.037 -0.292 0.000 0.689 208 A CB -0.518 18.241 19.000 -0.402 0.000 0.787 208 A HN 0.638 nan 8.150 nan 0.000 0.465 209 H N -1.291 117.791 119.070 0.019 0.000 2.592 209 H HA 0.280 4.836 4.556 -0.000 0.000 0.279 209 H C 0.460 175.800 175.328 0.020 0.000 1.089 209 H CA 0.222 56.280 56.048 0.017 0.000 1.150 209 H CB -0.284 29.491 29.762 0.021 0.000 1.575 209 H HN 0.754 nan 8.280 nan 0.000 0.547 210 M N -0.583 119.068 119.600 0.085 0.000 2.573 210 M HA 0.340 4.820 4.480 -0.000 0.000 0.309 210 M C -0.123 176.200 176.300 0.038 0.000 1.202 210 M CA -0.935 54.407 55.300 0.071 0.000 0.975 210 M CB 1.423 34.070 32.600 0.079 0.000 1.600 210 M HN -0.273 nan 8.290 nan 0.000 0.479 211 D N 1.938 122.360 120.400 0.037 0.000 2.570 211 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 211 D C 0.450 176.752 176.300 0.003 0.000 1.171 211 D CA 0.624 54.636 54.000 0.020 0.000 0.879 211 D CB 0.756 41.570 40.800 0.023 0.000 1.143 211 D HN 0.701 nan 8.370 nan 0.000 0.511 212 K N 3.157 123.550 120.400 -0.013 0.000 2.097 212 K HA -0.161 4.158 4.320 -0.000 0.000 0.206 212 K C 1.811 178.392 176.600 -0.032 0.000 1.049 212 K CA 1.008 57.273 56.287 -0.037 0.000 0.933 212 K CB 0.171 32.647 32.500 -0.040 0.000 0.717 212 K HN 0.418 nan 8.250 nan 0.000 0.442 213 K N 0.867 121.259 120.400 -0.014 0.000 2.026 213 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 213 K C 2.148 178.760 176.600 0.019 0.000 1.048 213 K CA 1.335 57.619 56.287 -0.004 0.000 0.929 213 K CB -0.209 32.287 32.500 -0.008 0.000 0.713 213 K HN 0.120 nan 8.250 nan 0.000 0.439 214 I N 0.646 121.230 120.570 0.023 0.000 2.179 214 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 214 I C 2.742 178.891 176.117 0.054 0.000 1.088 214 I CA 1.090 62.424 61.300 0.058 0.000 1.357 214 I CB -0.254 37.779 38.000 0.056 0.000 1.051 214 I HN 0.169 nan 8.210 nan 0.000 0.409 215 R N 1.017 121.515 120.500 -0.003 0.000 2.083 215 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 215 R C 1.947 178.147 176.300 -0.167 0.000 1.137 215 R CA 2.105 58.144 56.100 -0.102 0.000 0.951 215 R CB -0.172 30.015 30.300 -0.188 0.000 0.851 215 R HN 0.320 nan 8.270 nan 0.000 0.434 216 D N -0.900 119.438 120.400 -0.104 0.000 2.117 216 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 216 D C 1.770 178.057 176.300 -0.022 0.000 0.987 216 D CA 1.449 55.400 54.000 -0.082 0.000 0.829 216 D CB -0.426 40.348 40.800 -0.043 0.000 0.961 216 D HN 0.422 nan 8.370 nan 0.000 0.460 217 H N 1.153 120.189 119.070 -0.056 0.000 2.353 217 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 217 H C 1.967 177.277 175.328 -0.031 0.000 1.090 217 H CA 1.840 57.868 56.048 -0.033 0.000 1.327 217 H CB -0.000 29.749 29.762 -0.021 0.000 1.383 217 H HN 0.116 nan 8.280 nan 0.000 0.508 218 Q N -0.465 119.246 119.800 -0.148 0.000 2.124 218 Q HA -0.063 4.276 4.340 -0.000 0.000 0.202 218 Q C 2.388 178.300 176.000 -0.147 0.000 0.977 218 Q CA 1.201 56.823 55.803 -0.302 0.000 0.850 218 Q CB -0.038 28.394 28.738 -0.511 0.000 0.901 218 Q HN 0.610 nan 8.270 nan 0.000 0.429 219 A N 0.903 123.721 122.820 -0.002 0.000 2.119 219 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 219 A C 2.158 179.755 177.584 0.020 0.000 1.152 219 A CA 1.071 53.158 52.037 0.083 0.000 0.708 219 A CB -0.282 18.692 19.000 -0.042 0.000 0.805 219 A HN 0.390 nan 8.150 nan 0.000 0.460 220 S N -0.610 115.056 115.700 -0.057 0.000 2.453 220 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 220 S C 1.120 175.702 174.600 -0.030 0.000 1.005 220 S CA 1.225 59.397 58.200 -0.047 0.000 0.949 220 S CB -0.525 62.637 63.200 -0.064 0.000 0.774 220 S HN 0.661 nan 8.310 nan 0.000 0.510 221 N N 0.087 118.767 118.700 -0.033 0.000 2.275 221 N HA 0.357 5.097 4.740 -0.000 0.000 0.236 221 N C -0.994 174.679 175.510 0.271 0.000 1.154 221 N CA -0.175 52.906 53.050 0.052 0.000 0.866 221 N CB 0.343 38.804 38.487 -0.043 0.000 1.093 221 N HN 0.395 nan 8.380 nan 0.000 0.515 222 I N 1.082 121.787 120.570 0.224 0.000 2.321 222 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 222 I C -1.632 174.618 176.117 0.222 0.000 0.998 222 I CA -2.288 59.154 61.300 0.236 0.000 1.227 222 I CB 1.811 39.936 38.000 0.208 0.000 1.368 222 I HN -0.145 nan 8.210 nan 0.000 0.466 223 P HA -0.199 nan 4.420 nan 0.000 0.216 223 P C 1.370 178.731 177.300 0.102 0.000 1.154 223 P CA 1.197 64.385 63.100 0.147 0.000 0.865 223 P CB 0.169 31.842 31.700 -0.045 0.000 0.789 224 L N -1.244 120.025 121.223 0.077 0.000 2.610 224 L HA 0.059 4.399 4.340 -0.000 0.000 0.232 224 L C 0.632 177.552 176.870 0.083 0.000 1.149 224 L CA 1.018 55.900 54.840 0.069 0.000 0.872 224 L CB -1.497 40.598 42.059 0.060 0.000 0.992 224 L HN 0.071 nan 8.230 nan 0.000 0.447 225 N N 0.595 119.356 118.700 0.102 0.000 2.753 225 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 225 N C 0.218 175.780 175.510 0.087 0.000 1.097 225 N CA 1.221 54.323 53.050 0.087 0.000 0.786 225 N CB -0.684 37.839 38.487 0.061 0.000 1.137 225 N HN 0.629 nan 8.380 nan 0.000 0.566 226 R N -2.233 118.347 120.500 0.133 0.000 2.716 226 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 226 R C -1.044 175.452 176.300 0.326 0.000 1.028 226 R CA -0.831 55.365 56.100 0.160 0.000 0.883 226 R CB 0.402 30.762 30.300 0.100 0.000 1.250 226 R HN -0.225 nan 8.270 nan 0.000 0.465 227 F N 0.887 120.863 119.950 0.044 0.000 2.406 227 F HA 0.559 5.086 4.527 -0.000 0.000 0.327 227 F C 1.054 176.894 175.800 0.066 0.000 1.153 227 F CA -0.478 57.570 58.000 0.080 0.000 1.218 227 F CB 1.130 40.170 39.000 0.066 0.000 1.215 227 F HN 0.800 nan 8.300 nan 0.000 0.570 228 A N 1.955 124.901 122.820 0.211 0.000 2.287 228 A HA 0.476 4.796 4.320 -0.000 0.000 0.273 228 A C -0.188 177.465 177.584 0.116 0.000 1.091 228 A CA -0.593 51.519 52.037 0.124 0.000 0.817 228 A CB 0.373 19.413 19.000 0.068 0.000 1.069 228 A HN 0.609 nan 8.150 nan 0.000 0.492 229 Q N 0.494 120.337 119.800 0.072 0.000 2.222 229 Q HA 0.291 4.631 4.340 -0.000 0.000 0.252 229 Q C -1.703 174.302 176.000 0.010 0.000 0.926 229 Q CA -2.177 53.655 55.803 0.048 0.000 0.899 229 Q CB 1.049 29.809 28.738 0.038 0.000 1.250 229 Q HN 0.501 nan 8.270 nan 0.000 0.441 230 P HA -0.198 nan 4.420 nan 0.000 0.216 230 P C 0.339 177.567 177.300 -0.120 0.000 1.150 230 P CA 1.358 64.404 63.100 -0.089 0.000 0.843 230 P CB 0.514 32.159 31.700 -0.092 0.000 0.787 231 E N 0.412 120.575 120.200 -0.063 0.000 2.209 231 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 231 E C 1.825 178.411 176.600 -0.023 0.000 0.993 231 E CA 1.018 57.393 56.400 -0.043 0.000 0.819 231 E CB -0.825 28.873 29.700 -0.003 0.000 0.745 231 E HN 0.500 nan 8.360 nan 0.000 0.477 232 E N -0.565 119.629 120.200 -0.010 0.000 2.516 232 E HA -0.061 4.288 4.350 -0.000 0.000 0.199 232 E C 1.006 177.621 176.600 0.025 0.000 1.069 232 E CA 0.346 56.755 56.400 0.015 0.000 0.876 232 E CB 0.101 29.817 29.700 0.027 0.000 0.843 232 E HN 0.264 nan 8.360 nan 0.000 0.530 233 M N -0.443 119.153 119.600 -0.008 0.000 2.465 233 M HA 0.009 4.489 4.480 -0.000 0.000 0.249 233 M C 2.216 178.619 176.300 0.172 0.000 1.130 233 M CA 0.900 56.230 55.300 0.050 0.000 1.067 233 M CB -0.541 32.028 32.600 -0.052 0.000 1.394 233 M HN 0.088 nan 8.290 nan 0.000 0.483 234 T N -1.862 112.755 114.554 0.105 0.000 2.942 234 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 234 T C 1.985 176.794 174.700 0.182 0.000 1.062 234 T CA 1.340 63.570 62.100 0.217 0.000 1.139 234 T CB -0.833 68.109 68.868 0.123 0.000 0.883 234 T HN 0.372 nan 8.240 nan 0.000 0.468 235 G N 1.199 110.068 108.800 0.115 0.000 2.446 235 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 235 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 235 G C 1.628 176.581 174.900 0.089 0.000 1.168 235 G CA 1.112 46.267 45.100 0.091 0.000 0.771 235 G HN 0.559 nan 8.290 nan 0.000 0.551 236 Q N 0.727 120.579 119.800 0.085 0.000 2.084 236 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 236 Q C 2.652 178.669 176.000 0.028 0.000 0.978 236 Q CA 1.965 57.793 55.803 0.041 0.000 0.844 236 Q CB -0.623 28.147 28.738 0.054 0.000 0.898 236 Q HN 0.382 nan 8.270 nan 0.000 0.426 237 A N 0.131 123.007 122.820 0.095 0.000 1.877 237 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 237 A C 2.137 179.765 177.584 0.074 0.000 1.186 237 A CA 1.521 53.578 52.037 0.034 0.000 0.620 237 A CB -0.748 18.265 19.000 0.021 0.000 0.822 237 A HN 0.476 nan 8.150 nan 0.000 0.443 238 I N -0.830 119.831 120.570 0.152 0.000 2.226 238 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 238 I C 2.441 178.685 176.117 0.212 0.000 1.100 238 I CA 1.217 62.659 61.300 0.236 0.000 1.374 238 I CB -0.280 37.822 38.000 0.169 0.000 1.057 238 I HN 0.407 nan 8.210 nan 0.000 0.413 239 L N 0.839 122.138 121.223 0.128 0.000 1.989 239 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 239 L C 2.305 179.223 176.870 0.080 0.000 1.071 239 L CA 1.907 56.818 54.840 0.119 0.000 0.749 239 L CB -0.541 41.548 42.059 0.050 0.000 0.890 239 L HN 0.128 nan 8.230 nan 0.000 0.431 240 L N -1.159 120.057 121.223 -0.012 0.000 2.131 240 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 240 L C 2.398 179.266 176.870 -0.004 0.000 1.092 240 L CA 1.066 55.866 54.840 -0.067 0.000 0.759 240 L CB -0.474 41.497 42.059 -0.146 0.000 0.903 240 L HN 0.327 nan 8.230 nan 0.000 0.435 241 L N -0.875 120.377 121.223 0.048 0.000 2.395 241 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 241 L C 1.624 178.559 176.870 0.109 0.000 1.130 241 L CA -0.074 54.778 54.840 0.019 0.000 0.826 241 L CB -0.249 41.772 42.059 -0.065 0.000 0.941 241 L HN 0.305 nan 8.230 nan 0.000 0.451 242 S N -1.698 114.150 115.700 0.247 0.000 2.681 242 S HA 0.092 4.562 4.470 -0.000 0.000 0.270 242 S C 0.651 175.311 174.600 0.099 0.000 1.209 242 S CA -0.728 57.635 58.200 0.271 0.000 0.988 242 S CB 1.018 64.383 63.200 0.275 0.000 1.006 242 S HN 0.070 nan 8.310 nan 0.000 0.558 243 D N -0.199 120.200 120.400 -0.002 0.000 2.363 243 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 243 D C 1.149 177.375 176.300 -0.122 0.000 1.020 243 D CA 0.598 54.543 54.000 -0.093 0.000 0.892 243 D CB -0.269 40.440 40.800 -0.153 0.000 0.900 243 D HN 0.600 nan 8.370 nan 0.000 0.531 244 H N 0.150 119.259 119.070 0.064 0.000 2.529 244 H HA 0.166 4.722 4.556 -0.000 0.000 0.277 244 H C 1.229 176.605 175.328 0.078 0.000 0.999 244 H CA 0.520 56.626 56.048 0.097 0.000 1.256 244 H CB 0.478 30.355 29.762 0.191 0.000 1.402 244 H HN 0.047 nan 8.280 nan 0.000 0.566 245 A N 1.188 124.098 122.820 0.150 0.000 2.684 245 A HA 0.081 4.401 4.320 -0.000 0.000 0.288 245 A C 1.909 179.537 177.584 0.073 0.000 1.337 245 A CA 0.098 52.189 52.037 0.090 0.000 0.946 245 A CB -0.649 18.371 19.000 0.033 0.000 1.093 245 A HN 0.358 nan 8.150 nan 0.000 0.543 246 T N -3.592 111.014 114.554 0.085 0.000 2.929 246 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 246 T C 1.170 175.958 174.700 0.148 0.000 1.085 246 T CA 1.414 63.563 62.100 0.082 0.000 1.125 246 T CB -0.426 68.484 68.868 0.071 0.000 0.874 246 T HN 0.442 nan 8.240 nan 0.000 0.494 247 Y N 1.251 121.564 120.300 0.022 0.000 2.607 247 Y HA 0.557 5.107 4.550 -0.000 0.000 0.266 247 Y C 0.226 176.152 175.900 0.042 0.000 1.178 247 Y CA -1.402 56.715 58.100 0.028 0.000 1.226 247 Y CB -0.012 38.467 38.460 0.030 0.000 1.144 247 Y HN 0.169 nan 8.280 nan 0.000 0.528 248 M N 0.699 120.328 119.600 0.048 0.000 2.072 248 M HA 0.382 4.862 4.480 -0.000 0.000 0.331 248 M C -0.477 175.831 176.300 0.014 0.000 1.004 248 M CA -0.118 55.208 55.300 0.043 0.000 0.952 248 M CB 1.734 34.356 32.600 0.036 0.000 1.511 248 M HN -0.026 nan 8.290 nan 0.000 0.422 249 T N 1.220 115.776 114.554 0.003 0.000 3.012 249 T HA 0.573 4.923 4.350 -0.000 0.000 0.330 249 T C 0.510 175.207 174.700 -0.005 0.000 1.321 249 T CA 0.578 62.679 62.100 0.002 0.000 1.067 249 T CB 1.530 70.377 68.868 -0.034 0.000 1.235 249 T HN 0.956 nan 8.240 nan 0.000 0.479 250 G N 1.871 110.672 108.800 0.001 0.000 2.184 250 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.264 250 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.264 250 G C 0.622 175.495 174.900 -0.045 0.000 0.975 250 G CA 0.448 45.528 45.100 -0.034 0.000 0.642 250 G HN 1.215 nan 8.290 nan 0.000 0.536 251 G N -0.627 108.177 108.800 0.007 0.000 2.504 251 G HA2 0.573 4.533 3.960 -0.000 0.000 0.288 251 G HA3 0.573 4.533 3.960 -0.000 0.000 0.288 251 G C -0.426 174.302 174.900 -0.287 0.000 1.182 251 G CA 0.275 45.278 45.100 -0.160 0.000 0.894 251 G HN 0.539 nan 8.290 nan 0.000 0.521 252 E N -0.320 119.508 120.200 -0.620 0.000 2.191 252 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 252 E C -1.587 174.410 176.600 -1.005 0.000 0.881 252 E CA -0.701 55.314 56.400 -0.642 0.000 0.757 252 E CB 1.103 30.452 29.700 -0.585 0.000 1.147 252 E HN 0.417 nan 8.360 nan 0.000 0.414 253 Y N 4.038 124.095 120.300 -0.405 0.000 2.402 253 Y HA 0.331 4.881 4.550 -0.000 0.000 0.332 253 Y C -0.586 175.144 175.900 -0.284 0.000 0.960 253 Y CA -0.710 57.236 58.100 -0.256 0.000 1.228 253 Y CB 0.631 39.027 38.460 -0.107 0.000 1.120 253 Y HN 0.427 nan 8.280 nan 0.000 0.491 254 F N 4.011 123.987 119.950 0.044 0.000 2.412 254 F HA 0.425 4.952 4.527 -0.000 0.000 0.348 254 F C 0.455 176.279 175.800 0.040 0.000 1.102 254 F CA -0.441 57.570 58.000 0.020 0.000 1.196 254 F CB 0.741 39.724 39.000 -0.028 0.000 1.144 254 F HN 0.291 nan 8.300 nan 0.000 0.541 255 I N 3.332 124.035 120.570 0.222 0.000 2.862 255 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 255 I C -0.395 175.781 176.117 0.097 0.000 1.339 255 I CA -0.214 61.166 61.300 0.134 0.000 1.002 255 I CB 0.416 38.482 38.000 0.110 0.000 1.618 255 I HN 0.576 nan 8.210 nan 0.000 0.593 256 D N 1.727 122.175 120.400 0.080 0.000 2.398 256 D HA 0.088 4.728 4.640 -0.000 0.000 0.210 256 D C 1.377 177.679 176.300 0.004 0.000 1.094 256 D CA 0.245 54.255 54.000 0.017 0.000 0.839 256 D CB 0.687 41.465 40.800 -0.036 0.000 0.963 256 D HN 0.513 nan 8.370 nan 0.000 0.506 257 G N 0.385 109.195 108.800 0.017 0.000 2.166 257 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.260 257 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.260 257 G C 1.204 176.090 174.900 -0.024 0.000 0.986 257 G CA 0.626 45.737 45.100 0.019 0.000 0.683 257 G HN 1.404 nan 8.290 nan 0.000 0.527 258 G N -1.322 107.431 108.800 -0.078 0.000 2.175 258 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 258 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 258 G C 0.910 175.656 174.900 -0.255 0.000 0.982 258 G CA 1.309 46.298 45.100 -0.186 0.000 0.641 258 G HN 1.460 nan 8.290 nan 0.000 0.527 259 Q N 0.333 120.059 119.800 -0.123 0.000 2.152 259 Q HA 0.079 4.419 4.340 -0.000 0.000 0.206 259 Q C 2.430 178.356 176.000 -0.124 0.000 0.985 259 Q CA 2.096 57.865 55.803 -0.056 0.000 0.863 259 Q CB -0.377 28.375 28.738 0.023 0.000 0.904 259 Q HN 0.691 nan 8.270 nan 0.000 0.422 260 L N -0.146 120.956 121.223 -0.203 0.000 2.551 260 L HA -0.025 4.315 4.340 -0.000 0.000 0.228 260 L C 1.869 178.603 176.870 -0.227 0.000 1.153 260 L CA 0.161 54.863 54.840 -0.231 0.000 0.851 260 L CB -0.292 41.540 42.059 -0.378 0.000 0.959 260 L HN 0.298 nan 8.230 nan 0.000 0.451 261 I N -1.475 118.886 120.570 -0.348 0.000 2.315 261 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 261 I C 1.182 177.151 176.117 -0.247 0.000 1.117 261 I CA 1.059 62.102 61.300 -0.427 0.000 1.404 261 I CB -0.115 37.416 38.000 -0.783 0.000 1.071 261 I HN 0.225 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.282 121.300 -0.030 0.000 2.388 262 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 262 W CA 0.000 57.335 57.345 -0.017 0.000 1.226 262 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535