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 3mi0_1_I DATA FIRST_RESID 6 DATA SEQUENCE FISPEQAMRE RSELARKGIA RAKSVVALAY AGGVLFVAEN PSRSLQKISE DATA SEQUENCE LYDRVGFAAA GKFNEFDNLR RGGIQFADTR GYAYDRRDVT GRQLANVYAQ DATA SEQUENCE TLGTIFTEQA KPYEVELCVA EVAHYGETKR PELYRITYDG SIADEPHFVV DATA SEQUENCE MGGTTEPIAN ALKESYAENA SLTDALRIAV AALRAXXXXX XXXXXXXLGV DATA SEQUENCE ASLEVAVLDA NRPRRAFRRI TGSALQAL 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.799 175.800 -0.001 0.000 0.967 6 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 6 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 7 I N -2.418 118.207 120.570 0.091 0.000 3.466 7 I HA 0.807 4.977 4.170 -0.000 0.000 0.311 7 I C -0.379 175.762 176.117 0.041 0.000 1.155 7 I CA -1.216 60.123 61.300 0.066 0.000 0.959 7 I CB 1.993 40.017 38.000 0.041 0.000 1.332 7 I HN 0.117 nan 8.210 nan 0.000 0.483 8 S N 1.757 117.479 115.700 0.036 0.000 2.610 8 S HA 0.319 4.789 4.470 -0.000 0.000 0.273 8 S C -1.865 172.748 174.600 0.021 0.000 1.274 8 S CA -0.880 57.337 58.200 0.029 0.000 1.023 8 S CB 1.119 64.338 63.200 0.031 0.000 0.962 8 S HN 0.522 nan 8.310 nan 0.000 0.523 9 P HA -0.199 nan 4.420 nan 0.000 0.217 9 P C 1.077 178.396 177.300 0.032 0.000 1.158 9 P CA 1.387 64.499 63.100 0.019 0.000 0.887 9 P CB 0.106 31.819 31.700 0.023 0.000 0.792 10 E N -1.006 119.216 120.200 0.037 0.000 2.338 10 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 10 E C 2.065 178.692 176.600 0.046 0.000 1.007 10 E CA 0.677 57.106 56.400 0.047 0.000 0.849 10 E CB -0.127 29.598 29.700 0.042 0.000 0.774 10 E HN 0.460 nan 8.360 nan 0.000 0.506 11 Q N -0.547 119.273 119.800 0.035 0.000 2.250 11 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 11 Q C 2.063 178.074 176.000 0.019 0.000 0.941 11 Q CA 0.658 56.479 55.803 0.030 0.000 0.872 11 Q CB 0.217 28.973 28.738 0.029 0.000 0.965 11 Q HN 0.160 nan 8.270 nan 0.000 0.480 12 A N 0.562 123.386 122.820 0.007 0.000 2.015 12 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 12 A C 1.920 179.491 177.584 -0.021 0.000 1.163 12 A CA 1.002 53.025 52.037 -0.023 0.000 0.646 12 A CB -0.294 18.682 19.000 -0.040 0.000 0.806 12 A HN 0.330 nan 8.150 nan 0.000 0.448 13 M N -0.993 118.628 119.600 0.036 0.000 2.160 13 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 13 M C 2.308 178.699 176.300 0.151 0.000 1.073 13 M CA 1.129 56.500 55.300 0.119 0.000 1.142 13 M CB -0.066 32.634 32.600 0.166 0.000 1.358 13 M HN 0.382 nan 8.290 nan 0.000 0.422 14 R N -0.131 120.429 120.500 0.101 0.000 2.082 14 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 14 R C 2.073 178.416 176.300 0.071 0.000 1.136 14 R CA 1.884 58.039 56.100 0.092 0.000 0.935 14 R CB -0.758 29.578 30.300 0.060 0.000 0.842 14 R HN 0.294 nan 8.270 nan 0.000 0.430 15 E N 0.916 121.137 120.200 0.034 0.000 2.055 15 E HA -0.244 4.106 4.350 -0.000 0.000 0.209 15 E C 2.016 178.609 176.600 -0.011 0.000 1.036 15 E CA 1.906 58.308 56.400 0.003 0.000 0.849 15 E CB -0.077 29.613 29.700 -0.017 0.000 0.767 15 E HN 0.205 nan 8.360 nan 0.000 0.461 16 R N -0.475 119.999 120.500 -0.043 0.000 2.080 16 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 16 R C 2.728 179.050 176.300 0.037 0.000 1.137 16 R CA 1.505 57.539 56.100 -0.109 0.000 0.943 16 R CB -0.792 29.264 30.300 -0.406 0.000 0.846 16 R HN 0.125 nan 8.270 nan 0.000 0.431 17 S N 0.398 116.244 115.700 0.243 0.000 2.374 17 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 17 S C 1.830 176.421 174.600 -0.016 0.000 1.037 17 S CA 1.307 59.677 58.200 0.283 0.000 1.024 17 S CB -0.106 63.323 63.200 0.382 0.000 0.861 17 S HN 0.232 nan 8.310 nan 0.000 0.456 18 E N 0.979 121.189 120.200 0.017 0.000 2.047 18 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 18 E C 2.124 178.687 176.600 -0.060 0.000 0.987 18 E CA 0.809 57.199 56.400 -0.017 0.000 0.799 18 E CB -0.714 28.990 29.700 0.007 0.000 0.752 18 E HN 0.540 nan 8.360 nan 0.000 0.449 19 L N 0.452 121.640 121.223 -0.058 0.000 1.990 19 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 19 L C 2.290 179.100 176.870 -0.101 0.000 1.072 19 L CA 1.939 56.741 54.840 -0.063 0.000 0.755 19 L CB -0.289 41.737 42.059 -0.055 0.000 0.889 19 L HN 0.093 nan 8.230 nan 0.000 0.432 20 A N -0.455 122.255 122.820 -0.184 0.000 1.873 20 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 20 A C 2.407 179.798 177.584 -0.322 0.000 1.186 20 A CA 1.683 53.543 52.037 -0.294 0.000 0.616 20 A CB -0.672 17.985 19.000 -0.572 0.000 0.823 20 A HN 0.485 nan 8.150 nan 0.000 0.442 21 R N -0.016 120.253 120.500 -0.385 0.000 2.096 21 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 21 R C 2.164 178.428 176.300 -0.060 0.000 1.139 21 R CA 1.999 58.002 56.100 -0.162 0.000 0.952 21 R CB -0.280 29.983 30.300 -0.063 0.000 0.854 21 R HN 0.526 nan 8.270 nan 0.000 0.436 22 K N -0.931 119.434 120.400 -0.058 0.000 2.032 22 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 22 K C 2.064 178.656 176.600 -0.014 0.000 1.048 22 K CA 1.548 57.821 56.287 -0.024 0.000 0.927 22 K CB -0.380 32.106 32.500 -0.023 0.000 0.712 22 K HN 0.395 nan 8.250 nan 0.000 0.441 23 G N 1.231 110.016 108.800 -0.024 0.000 2.422 23 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 23 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 23 G C 1.498 176.412 174.900 0.023 0.000 1.146 23 G CA 0.623 45.722 45.100 -0.001 0.000 0.769 23 G HN 0.156 nan 8.290 nan 0.000 0.547 24 I N 1.144 121.728 120.570 0.023 0.000 2.286 24 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 24 I C 3.258 179.403 176.117 0.047 0.000 1.104 24 I CA 0.759 62.093 61.300 0.055 0.000 1.397 24 I CB -0.198 37.850 38.000 0.080 0.000 1.072 24 I HN 0.220 nan 8.210 nan 0.000 0.417 25 A N 0.976 123.815 122.820 0.033 0.000 1.940 25 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 25 A C 2.340 179.941 177.584 0.028 0.000 1.176 25 A CA 1.700 53.755 52.037 0.030 0.000 0.631 25 A CB -0.658 18.355 19.000 0.023 0.000 0.814 25 A HN 0.391 nan 8.150 nan 0.000 0.446 26 R N -0.587 119.928 120.500 0.026 0.000 2.328 26 R HA 0.293 4.633 4.340 -0.000 0.000 0.200 26 R C 0.428 176.749 176.300 0.035 0.000 0.983 26 R CA 0.561 56.676 56.100 0.025 0.000 1.062 26 R CB -0.345 29.966 30.300 0.018 0.000 0.956 26 R HN 0.498 nan 8.270 nan 0.000 0.479 27 A N 0.412 123.259 122.820 0.046 0.000 2.309 27 A HA 0.475 4.795 4.320 -0.000 0.000 0.317 27 A C -0.703 176.913 177.584 0.053 0.000 1.134 27 A CA -0.912 51.162 52.037 0.061 0.000 0.866 27 A CB 0.827 19.883 19.000 0.093 0.000 1.329 27 A HN 0.108 nan 8.150 nan 0.000 0.477 28 K N 0.496 120.933 120.400 0.062 0.000 2.344 28 K HA 0.267 4.587 4.320 -0.000 0.000 0.260 28 K C -0.002 176.619 176.600 0.036 0.000 0.988 28 K CA 0.287 56.603 56.287 0.048 0.000 0.909 28 K CB 0.222 32.757 32.500 0.058 0.000 0.968 28 K HN 0.564 nan 8.250 nan 0.000 0.505 29 S N -0.013 115.702 115.700 0.024 0.000 2.593 29 S HA 0.583 5.053 4.470 -0.000 0.000 0.297 29 S C -0.549 174.057 174.600 0.009 0.000 1.112 29 S CA -0.881 57.327 58.200 0.013 0.000 1.043 29 S CB 1.581 64.786 63.200 0.010 0.000 1.054 29 S HN 0.289 nan 8.310 nan 0.000 0.516 30 V N 1.965 121.880 119.914 0.002 0.000 2.925 30 V HA 0.765 4.884 4.120 -0.000 0.000 0.311 30 V C -0.642 175.467 176.094 0.026 0.000 1.104 30 V CA -0.882 61.425 62.300 0.012 0.000 0.954 30 V CB 1.710 33.522 31.823 -0.018 0.000 1.022 30 V HN 0.775 nan 8.190 nan 0.000 0.427 31 V N 0.158 120.101 119.914 0.049 0.000 2.876 31 V HA 1.067 5.187 4.120 -0.000 0.000 0.312 31 V C -0.338 175.797 176.094 0.069 0.000 1.085 31 V CA -0.762 61.563 62.300 0.042 0.000 0.945 31 V CB 1.750 33.566 31.823 -0.011 0.000 1.017 31 V HN 1.485 nan 8.190 nan 0.000 0.428 32 A N 4.859 127.703 122.820 0.039 0.000 2.374 32 A HA 0.982 5.302 4.320 -0.000 0.000 0.305 32 A C -1.098 176.447 177.584 -0.065 0.000 1.053 32 A CA -0.625 51.356 52.037 -0.093 0.000 0.726 32 A CB 1.453 20.394 19.000 -0.099 0.000 1.229 32 A HN 2.020 nan 8.150 nan 0.000 0.431 33 L N -0.245 120.924 121.223 -0.089 0.000 2.434 33 L HA 0.947 5.287 4.340 -0.000 0.000 0.260 33 L C 0.006 176.930 176.870 0.089 0.000 0.983 33 L CA -1.085 53.767 54.840 0.020 0.000 0.820 33 L CB 0.988 43.099 42.059 0.088 0.000 1.361 33 L HN 0.913 nan 8.230 nan 0.000 0.410 34 A N 1.659 124.561 122.820 0.137 0.000 2.388 34 A HA 0.670 4.989 4.320 -0.000 0.000 0.257 34 A C -0.717 177.098 177.584 0.384 0.000 1.095 34 A CA 0.163 52.316 52.037 0.194 0.000 0.791 34 A CB -0.119 18.975 19.000 0.157 0.000 1.029 34 A HN 1.165 nan 8.150 nan 0.000 0.489 35 Y N -1.603 118.760 120.300 0.105 0.000 2.715 35 Y HA 0.638 5.188 4.550 -0.000 0.000 0.331 35 Y C 1.016 176.940 175.900 0.042 0.000 1.197 35 Y CA -0.409 57.739 58.100 0.081 0.000 1.079 35 Y CB 0.768 39.258 38.460 0.050 0.000 1.298 35 Y HN 0.701 nan 8.280 nan 0.000 0.477 36 A N 0.900 123.713 122.820 -0.012 0.000 1.892 36 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 36 A C 1.895 179.237 177.584 -0.404 0.000 1.188 36 A CA 2.313 54.268 52.037 -0.137 0.000 0.631 36 A CB -1.730 17.288 19.000 0.029 0.000 0.822 36 A HN 1.283 nan 8.150 nan 0.000 0.447 37 G N -2.563 105.706 108.800 -0.885 0.000 2.985 37 G HA2 0.446 4.406 3.960 -0.000 0.000 0.209 37 G HA3 0.446 4.406 3.960 -0.000 0.000 0.209 37 G C 0.780 175.241 174.900 -0.732 0.000 1.165 37 G CA 0.802 45.494 45.100 -0.679 0.000 0.776 37 G HN 1.514 nan 8.290 nan 0.000 0.541 38 G N -1.342 106.891 108.800 -0.944 0.000 2.113 38 G HA2 0.122 4.082 3.960 -0.000 0.000 0.082 38 G HA3 0.122 4.082 3.960 -0.000 0.000 0.082 38 G C -1.253 173.486 174.900 -0.268 0.000 1.155 38 G CA 0.022 44.872 45.100 -0.416 0.000 1.241 38 G HN 0.646 nan 8.290 nan 0.000 0.453 39 V N 0.904 120.815 119.914 -0.005 0.000 2.789 39 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 39 V C -0.862 175.286 176.094 0.089 0.000 1.073 39 V CA -0.577 61.744 62.300 0.034 0.000 0.921 39 V CB 1.707 33.434 31.823 -0.161 0.000 1.009 39 V HN 1.019 nan 8.190 nan 0.000 0.426 40 L N 4.233 125.436 121.223 -0.032 0.000 2.341 40 L HA 0.743 5.083 4.340 -0.000 0.000 0.278 40 L C -1.447 175.247 176.870 -0.293 0.000 1.005 40 L CA 0.092 54.857 54.840 -0.125 0.000 0.818 40 L CB 1.415 43.365 42.059 -0.181 0.000 1.259 40 L HN 0.456 nan 8.230 nan 0.000 0.418 41 F N 4.661 124.633 119.950 0.038 0.000 2.467 41 F HA 0.694 5.221 4.527 0.000 0.000 0.336 41 F C -0.362 175.444 175.800 0.010 0.000 1.123 41 F CA -0.671 57.353 58.000 0.041 0.000 0.964 41 F CB 2.082 41.134 39.000 0.087 0.000 1.136 41 F HN 0.129 nan 8.300 nan 0.000 0.447 42 V N 2.965 122.986 119.914 0.179 0.000 2.569 42 V HA 0.860 4.980 4.120 -0.000 0.000 0.301 42 V C -0.672 175.472 176.094 0.083 0.000 1.044 42 V CA -0.817 61.541 62.300 0.095 0.000 0.874 42 V CB 1.574 33.415 31.823 0.031 0.000 1.002 42 V HN 0.890 nan 8.190 nan 0.000 0.424 43 A N 3.031 125.894 122.820 0.072 0.000 2.435 43 A HA 0.756 5.076 4.320 -0.000 0.000 0.304 43 A C -0.475 177.135 177.584 0.043 0.000 1.064 43 A CA -0.646 51.423 52.037 0.052 0.000 0.727 43 A CB 1.526 20.556 19.000 0.051 0.000 1.284 43 A HN 0.826 nan 8.150 nan 0.000 0.415 44 E N 1.386 121.607 120.200 0.035 0.000 2.029 44 E HA 0.199 4.549 4.350 -0.000 0.000 0.276 44 E C -0.908 175.719 176.600 0.044 0.000 1.163 44 E CA -0.035 56.384 56.400 0.032 0.000 0.909 44 E CB 0.138 29.854 29.700 0.026 0.000 1.046 44 E HN 0.493 nan 8.360 nan 0.000 0.406 45 N N 6.018 124.744 118.700 0.044 0.000 2.558 45 N HA 0.196 4.936 4.740 -0.000 0.000 0.285 45 N C -2.181 173.351 175.510 0.036 0.000 1.112 45 N CA -1.674 51.407 53.050 0.052 0.000 0.857 45 N CB 1.645 40.177 38.487 0.074 0.000 1.376 45 N HN 0.193 nan 8.380 nan 0.000 0.526 46 P HA -0.063 nan 4.420 nan 0.000 0.216 46 P C 0.522 177.825 177.300 0.006 0.000 1.153 46 P CA 0.480 63.587 63.100 0.012 0.000 0.844 46 P CB 0.169 31.873 31.700 0.006 0.000 0.787 47 S N 0.168 115.867 115.700 -0.001 0.000 2.559 47 S HA -0.022 4.447 4.470 -0.000 0.000 0.282 47 S C 1.498 176.099 174.600 0.001 0.000 1.336 47 S CA -0.147 58.043 58.200 -0.017 0.000 1.037 47 S CB 0.387 63.556 63.200 -0.053 0.000 0.853 47 S HN 0.217 nan 8.310 nan 0.000 0.523 48 R N 1.577 122.074 120.500 -0.005 0.000 2.279 48 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 48 R C 1.745 178.054 176.300 0.015 0.000 0.905 48 R CA 0.443 56.549 56.100 0.010 0.000 1.044 48 R CB -0.339 29.964 30.300 0.006 0.000 1.056 48 R HN 0.454 nan 8.270 nan 0.000 0.535 49 S N 1.168 116.863 115.700 -0.008 0.000 2.506 49 S HA 0.279 4.749 4.470 -0.000 0.000 0.230 49 S C 0.595 175.193 174.600 -0.004 0.000 1.066 49 S CA -0.155 58.042 58.200 -0.005 0.000 0.940 49 S CB 0.182 63.365 63.200 -0.030 0.000 0.818 49 S HN 0.083 nan 8.310 nan 0.000 0.518 50 L N 2.973 124.148 121.223 -0.080 0.000 2.313 50 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 50 L C -0.091 176.846 176.870 0.112 0.000 1.092 50 L CA -0.134 54.618 54.840 -0.146 0.000 0.831 50 L CB 0.316 42.021 42.059 -0.591 0.000 1.159 50 L HN 0.191 nan 8.230 nan 0.000 0.442 51 Q N 2.907 122.910 119.800 0.340 0.000 2.266 51 Q HA 0.368 4.708 4.340 -0.000 0.000 0.261 51 Q C -0.206 176.090 176.000 0.492 0.000 0.985 51 Q CA -0.786 55.221 55.803 0.339 0.000 0.873 51 Q CB 2.485 31.371 28.738 0.247 0.000 1.306 51 Q HN 0.496 nan 8.270 nan 0.000 0.447 52 K N 0.712 121.300 120.400 0.313 0.000 2.373 52 K HA 0.341 4.661 4.320 -0.000 0.000 0.200 52 K C 0.020 176.631 176.600 0.019 0.000 1.054 52 K CA 0.268 56.642 56.287 0.146 0.000 1.065 52 K CB 0.883 33.388 32.500 0.008 0.000 0.886 52 K HN 0.447 nan 8.250 nan 0.000 0.546 53 I N 0.709 121.340 120.570 0.101 0.000 2.465 53 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 53 I C -0.657 175.532 176.117 0.119 0.000 1.014 53 I CA -0.763 60.557 61.300 0.033 0.000 1.093 53 I CB 2.129 40.159 38.000 0.049 0.000 1.267 53 I HN -0.122 nan 8.210 nan 0.000 0.431 54 S N 4.296 119.973 115.700 -0.038 0.000 2.570 54 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 54 S C -1.143 172.914 174.600 -0.906 0.000 1.149 54 S CA -0.709 57.247 58.200 -0.407 0.000 0.837 54 S CB 1.862 64.940 63.200 -0.203 0.000 1.124 54 S HN 0.693 nan 8.310 nan 0.000 0.465 55 E N 2.439 121.808 120.200 -1.386 0.000 2.354 55 E HA 0.321 4.671 4.350 -0.000 0.000 0.269 55 E C 0.034 176.442 176.600 -0.320 0.000 1.036 55 E CA -0.331 55.514 56.400 -0.925 0.000 0.876 55 E CB 0.579 29.869 29.700 -0.684 0.000 1.009 55 E HN 0.672 nan 8.360 nan 0.000 0.416 56 L N 3.153 124.334 121.223 -0.069 0.000 2.519 56 L HA 0.256 4.596 4.340 -0.000 0.000 0.194 56 L C 0.073 177.066 176.870 0.205 0.000 1.072 56 L CA 0.023 54.901 54.840 0.063 0.000 0.845 56 L CB 0.383 42.543 42.059 0.168 0.000 1.138 56 L HN 0.611 nan 8.230 nan 0.000 0.487 57 Y N -0.747 119.581 120.300 0.047 0.000 2.896 57 Y HA 0.151 4.701 4.550 -0.000 0.000 0.317 57 Y C 0.529 176.482 175.900 0.088 0.000 1.444 57 Y CA -1.056 57.085 58.100 0.067 0.000 1.084 57 Y CB 0.661 39.174 38.460 0.089 0.000 1.382 57 Y HN -0.073 nan 8.280 nan 0.000 0.471 58 D N 0.342 120.609 120.400 -0.223 0.000 2.154 58 D HA -0.179 4.460 4.640 -0.000 0.000 0.190 58 D C 0.918 177.263 176.300 0.074 0.000 1.003 58 D CA 1.862 55.823 54.000 -0.065 0.000 0.849 58 D CB 0.137 40.922 40.800 -0.025 0.000 0.942 58 D HN 0.312 nan 8.370 nan 0.000 0.446 59 R N -0.228 120.339 120.500 0.111 0.000 2.577 59 R HA 0.282 4.622 4.340 -0.000 0.000 0.344 59 R C -0.448 175.949 176.300 0.161 0.000 1.037 59 R CA -0.166 55.978 56.100 0.073 0.000 1.102 59 R CB 0.807 31.029 30.300 -0.130 0.000 1.313 59 R HN 0.021 nan 8.270 nan 0.000 0.561 60 V N 0.175 120.226 119.914 0.228 0.000 2.487 60 V HA 0.722 4.842 4.120 -0.000 0.000 0.298 60 V C 0.457 176.726 176.094 0.291 0.000 1.028 60 V CA -0.972 61.488 62.300 0.267 0.000 0.860 60 V CB 1.921 33.903 31.823 0.265 0.000 0.991 60 V HN 0.294 nan 8.190 nan 0.000 0.427 61 G N 2.548 111.572 108.800 0.374 0.000 2.489 61 G HA2 0.769 4.729 3.960 -0.000 0.000 0.327 61 G HA3 0.769 4.729 3.960 -0.000 0.000 0.327 61 G C -1.718 173.357 174.900 0.291 0.000 1.189 61 G CA -0.574 44.743 45.100 0.362 0.000 0.962 61 G HN 0.576 nan 8.290 nan 0.000 0.486 62 F N 0.457 120.300 119.950 -0.178 0.000 2.578 62 F HA 0.755 5.282 4.527 0.000 0.000 0.311 62 F C -0.398 175.139 175.800 -0.438 0.000 1.094 62 F CA -0.731 57.154 58.000 -0.193 0.000 0.923 62 F CB 2.228 41.160 39.000 -0.114 0.000 1.230 62 F HN 0.793 nan 8.300 nan 0.000 0.450 63 A N 3.722 126.015 122.820 -0.878 0.000 2.520 63 A HA 0.951 5.271 4.320 -0.000 0.000 0.298 63 A C -1.821 175.179 177.584 -0.974 0.000 1.051 63 A CA -0.095 51.512 52.037 -0.718 0.000 0.690 63 A CB 1.287 20.099 19.000 -0.315 0.000 1.281 63 A HN 1.659 nan 8.150 nan 0.000 0.402 64 A N 0.301 122.597 122.820 -0.874 0.000 2.566 64 A HA 1.037 5.357 4.320 -0.000 0.000 0.292 64 A C -0.465 176.664 177.584 -0.760 0.000 1.112 64 A CA -0.094 51.400 52.037 -0.905 0.000 0.707 64 A CB 1.431 19.741 19.000 -1.150 0.000 1.302 64 A HN 2.615 nan 8.150 nan 0.000 0.409 65 A N -0.505 122.039 122.820 -0.460 0.000 2.475 65 A HA 1.006 5.326 4.320 -0.000 0.000 0.301 65 A C 0.229 177.852 177.584 0.064 0.000 1.059 65 A CA 0.263 52.197 52.037 -0.170 0.000 0.710 65 A CB 1.215 20.171 19.000 -0.074 0.000 1.288 65 A HN 2.869 nan 8.150 nan 0.000 0.408 66 G N 0.547 109.498 108.800 0.252 0.000 2.250 66 G HA2 0.139 4.099 3.960 -0.000 0.000 0.252 66 G HA3 0.139 4.099 3.960 -0.000 0.000 0.252 66 G C -0.604 174.496 174.900 0.333 0.000 1.325 66 G CA -0.360 44.904 45.100 0.273 0.000 1.091 66 G HN 0.848 nan 8.290 nan 0.000 0.476 67 K N 0.481 120.977 120.400 0.160 0.000 2.378 67 K HA 0.366 4.686 4.320 -0.000 0.000 0.288 67 K C 1.276 177.696 176.600 -0.300 0.000 1.057 67 K CA -0.221 56.060 56.287 -0.011 0.000 0.971 67 K CB 0.175 32.620 32.500 -0.091 0.000 0.975 67 K HN 0.435 nan 8.250 nan 0.000 0.475 68 F N 5.336 124.948 119.950 -0.562 0.000 2.043 68 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 68 F C 1.750 177.030 175.800 -0.867 0.000 1.118 68 F CA 2.679 59.991 58.000 -1.146 0.000 1.202 68 F CB -0.379 38.311 39.000 -0.518 0.000 0.965 68 F HN 0.838 nan 8.300 nan 0.000 0.482 69 N N -0.606 117.884 118.700 -0.350 0.000 2.192 69 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 69 N C 1.434 176.675 175.510 -0.448 0.000 1.013 69 N CA 1.738 54.588 53.050 -0.334 0.000 0.863 69 N CB -0.609 37.806 38.487 -0.120 0.000 0.990 69 N HN 0.555 nan 8.380 nan 0.000 0.430 70 E N 0.015 119.902 120.200 -0.522 0.000 2.076 70 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 70 E C 1.545 178.013 176.600 -0.221 0.000 0.979 70 E CA 1.113 57.151 56.400 -0.603 0.000 0.807 70 E CB -0.236 28.879 29.700 -0.974 0.000 0.761 70 E HN 0.685 nan 8.360 nan 0.000 0.454 71 F N 1.084 120.946 119.950 -0.147 0.000 2.558 71 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 71 F C 1.554 177.314 175.800 -0.067 0.000 1.119 71 F CA 0.700 58.701 58.000 0.002 0.000 1.451 71 F CB -0.451 38.578 39.000 0.047 0.000 1.091 71 F HN -0.145 nan 8.300 nan 0.000 0.563 72 D N 0.443 120.610 120.400 -0.388 0.000 2.183 72 D HA -0.182 4.457 4.640 -0.000 0.000 0.203 72 D C 2.043 178.234 176.300 -0.181 0.000 0.969 72 D CA 1.091 54.856 54.000 -0.391 0.000 0.842 72 D CB -0.344 39.875 40.800 -0.969 0.000 0.957 72 D HN 0.191 nan 8.370 nan 0.000 0.484 73 N N -0.160 118.463 118.700 -0.128 0.000 2.043 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 73 N C 1.657 177.222 175.510 0.091 0.000 1.037 73 N CA 0.813 53.870 53.050 0.010 0.000 0.851 73 N CB -0.178 38.374 38.487 0.108 0.000 1.027 73 N HN 0.181 nan 8.380 nan 0.000 0.422 74 L N 1.805 123.144 121.223 0.193 0.000 2.083 74 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 74 L C 2.529 179.507 176.870 0.179 0.000 1.083 74 L CA 1.181 56.190 54.840 0.283 0.000 0.752 74 L CB -1.028 41.235 42.059 0.340 0.000 0.899 74 L HN 0.202 nan 8.230 nan 0.000 0.433 75 R N -0.473 119.947 120.500 -0.134 0.000 2.073 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 75 R C 2.425 178.571 176.300 -0.258 0.000 1.134 75 R CA 1.304 57.029 56.100 -0.626 0.000 0.952 75 R CB -0.034 29.823 30.300 -0.739 0.000 0.850 75 R HN 0.268 nan 8.270 nan 0.000 0.433 76 R N -0.648 119.773 120.500 -0.132 0.000 2.073 76 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 76 R C 2.413 178.704 176.300 -0.015 0.000 1.134 76 R CA 1.416 57.475 56.100 -0.067 0.000 0.952 76 R CB -0.651 29.623 30.300 -0.043 0.000 0.850 76 R HN 0.396 nan 8.270 nan 0.000 0.433 77 G N 0.167 108.983 108.800 0.027 0.000 2.442 77 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 77 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 77 G C 1.468 176.384 174.900 0.027 0.000 1.141 77 G CA 0.977 46.104 45.100 0.045 0.000 0.763 77 G HN 0.477 nan 8.290 nan 0.000 0.554 78 G N 0.897 109.710 108.800 0.022 0.000 2.402 78 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.216 78 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.216 78 G C 1.768 176.692 174.900 0.039 0.000 1.162 78 G CA 0.708 45.777 45.100 -0.053 0.000 0.777 78 G HN 0.436 nan 8.290 nan 0.000 0.539 79 I N 0.343 120.923 120.570 0.016 0.000 2.226 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 79 I C 2.833 178.985 176.117 0.059 0.000 1.100 79 I CA 1.459 62.783 61.300 0.040 0.000 1.374 79 I CB -0.132 37.859 38.000 -0.014 0.000 1.057 79 I HN 0.205 nan 8.210 nan 0.000 0.413 80 Q N 1.023 120.848 119.800 0.042 0.000 2.061 80 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 80 Q C 2.095 178.117 176.000 0.037 0.000 0.984 80 Q CA 2.071 57.895 55.803 0.035 0.000 0.846 80 Q CB -0.585 28.173 28.738 0.033 0.000 0.902 80 Q HN 0.493 nan 8.270 nan 0.000 0.421 81 F N 0.160 120.065 119.950 -0.075 0.000 2.102 81 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 81 F C 1.930 177.665 175.800 -0.108 0.000 1.105 81 F CA 1.702 59.643 58.000 -0.097 0.000 1.239 81 F CB -0.635 38.268 39.000 -0.161 0.000 0.991 81 F HN 0.168 nan 8.300 nan 0.000 0.474 82 A N 0.035 122.868 122.820 0.021 0.000 1.877 82 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 82 A C 1.973 179.395 177.584 -0.271 0.000 1.186 82 A CA 1.956 53.873 52.037 -0.199 0.000 0.620 82 A CB -1.056 17.898 19.000 -0.077 0.000 0.822 82 A HN 0.443 nan 8.150 nan 0.000 0.443 83 D N -0.639 119.770 120.400 0.014 0.000 2.144 83 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 83 D C 2.005 178.326 176.300 0.036 0.000 0.984 83 D CA 1.796 55.882 54.000 0.142 0.000 0.834 83 D CB -0.614 40.261 40.800 0.125 0.000 0.955 83 D HN 0.386 nan 8.370 nan 0.000 0.465 84 T N 0.930 115.442 114.554 -0.069 0.000 2.777 84 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 84 T C 1.949 176.588 174.700 -0.101 0.000 1.040 84 T CA 0.716 62.772 62.100 -0.073 0.000 1.141 84 T CB 0.176 68.966 68.868 -0.130 0.000 0.868 84 T HN 0.006 nan 8.240 nan 0.000 0.444 85 R N 0.749 121.082 120.500 -0.277 0.000 2.073 85 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 85 R C 2.817 179.108 176.300 -0.014 0.000 1.134 85 R CA 1.527 57.509 56.100 -0.196 0.000 0.952 85 R CB -1.316 28.715 30.300 -0.447 0.000 0.850 85 R HN 0.492 nan 8.270 nan 0.000 0.433 86 G N -0.563 108.187 108.800 -0.084 0.000 2.432 86 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 86 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 86 G C 1.414 176.396 174.900 0.136 0.000 1.135 86 G CA 0.584 45.723 45.100 0.066 0.000 0.767 86 G HN 0.356 nan 8.290 nan 0.000 0.550 87 Y N 1.713 122.017 120.300 0.008 0.000 2.243 87 Y HA 0.237 4.787 4.550 0.000 0.000 0.293 87 Y C 2.831 178.674 175.900 -0.095 0.000 1.124 87 Y CA 0.923 59.010 58.100 -0.020 0.000 1.159 87 Y CB -0.319 38.123 38.460 -0.031 0.000 1.008 87 Y HN 0.215 nan 8.280 nan 0.000 0.527 88 A N -1.254 121.447 122.820 -0.198 0.000 2.015 88 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 88 A C 0.934 178.059 177.584 -0.765 0.000 1.163 88 A CA 1.507 53.256 52.037 -0.481 0.000 0.646 88 A CB -0.630 18.098 19.000 -0.454 0.000 0.806 88 A HN 0.568 nan 8.150 nan 0.000 0.448 89 Y N -1.853 118.365 120.300 -0.138 0.000 2.641 89 Y HA 0.506 5.056 4.550 -0.000 0.000 0.108 89 Y C 0.194 176.040 175.900 -0.090 0.000 0.887 89 Y CA -0.197 57.839 58.100 -0.107 0.000 1.812 89 Y CB 0.134 38.542 38.460 -0.087 0.000 1.148 89 Y HN 0.213 nan 8.280 nan 0.000 0.271 90 D N -1.634 118.860 120.400 0.158 0.000 2.602 90 D HA 0.347 4.986 4.640 -0.000 0.000 0.236 90 D C 0.288 176.669 176.300 0.135 0.000 1.209 90 D CA -0.512 53.543 54.000 0.093 0.000 0.831 90 D CB 1.495 42.333 40.800 0.064 0.000 1.478 90 D HN 0.161 nan 8.370 nan 0.000 0.438 91 R N 0.680 121.290 120.500 0.183 0.000 2.096 91 R HA -0.093 4.246 4.340 -0.000 0.000 0.240 91 R C 1.606 178.086 176.300 0.301 0.000 1.139 91 R CA 1.118 57.420 56.100 0.337 0.000 0.952 91 R CB -0.166 30.312 30.300 0.296 0.000 0.854 91 R HN 0.354 nan 8.270 nan 0.000 0.436 92 R N 0.594 121.193 120.500 0.166 0.000 2.377 92 R HA -0.069 4.271 4.340 -0.000 0.000 0.207 92 R C 0.802 177.153 176.300 0.086 0.000 1.075 92 R CA 0.653 56.810 56.100 0.096 0.000 1.035 92 R CB 0.048 30.308 30.300 -0.066 0.000 0.857 92 R HN 0.309 nan 8.270 nan 0.000 0.475 93 D N -0.334 120.109 120.400 0.071 0.000 2.354 93 D HA 0.007 4.647 4.640 -0.000 0.000 0.209 93 D C 0.035 176.324 176.300 -0.018 0.000 1.015 93 D CA 0.387 54.392 54.000 0.008 0.000 0.867 93 D CB 0.580 41.365 40.800 -0.026 0.000 0.933 93 D HN -0.061 nan 8.370 nan 0.000 0.520 94 V N 1.786 121.694 119.914 -0.010 0.000 2.530 94 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 94 V C 0.710 176.829 176.094 0.042 0.000 1.048 94 V CA 0.062 62.302 62.300 -0.100 0.000 0.997 94 V CB 1.370 32.899 31.823 -0.491 0.000 0.987 94 V HN 0.164 nan 8.190 nan 0.000 0.477 95 T N 1.030 115.605 114.554 0.036 0.000 2.896 95 T HA 0.545 4.895 4.350 -0.000 0.000 0.297 95 T C 1.094 175.825 174.700 0.053 0.000 1.108 95 T CA -0.010 62.135 62.100 0.075 0.000 1.004 95 T CB 1.779 70.682 68.868 0.059 0.000 1.159 95 T HN 0.656 nan 8.240 nan 0.000 0.499 96 G N 0.538 109.391 108.800 0.090 0.000 2.440 96 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 96 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 96 G C 1.403 176.209 174.900 -0.158 0.000 1.154 96 G CA 0.879 46.027 45.100 0.081 0.000 0.767 96 G HN 0.890 nan 8.290 nan 0.000 0.552 97 R N 0.213 120.587 120.500 -0.210 0.000 2.091 97 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 97 R C 2.666 178.775 176.300 -0.319 0.000 1.136 97 R CA 1.901 57.730 56.100 -0.452 0.000 0.959 97 R CB -0.345 29.862 30.300 -0.155 0.000 0.856 97 R HN 0.477 nan 8.270 nan 0.000 0.437 98 Q N -0.064 119.639 119.800 -0.162 0.000 2.084 98 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 98 Q C 2.186 178.036 176.000 -0.251 0.000 0.978 98 Q CA 1.111 56.836 55.803 -0.130 0.000 0.844 98 Q CB -0.015 28.735 28.738 0.020 0.000 0.898 98 Q HN 0.300 nan 8.270 nan 0.000 0.426 99 L N 0.218 121.319 121.223 -0.204 0.000 2.046 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 99 L C 2.380 179.087 176.870 -0.271 0.000 1.077 99 L CA 1.769 56.428 54.840 -0.300 0.000 0.747 99 L CB -1.540 40.483 42.059 -0.062 0.000 0.896 99 L HN 0.211 nan 8.230 nan 0.000 0.432 100 A N -0.187 122.518 122.820 -0.191 0.000 1.902 100 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 100 A C 2.169 179.663 177.584 -0.150 0.000 1.181 100 A CA 1.759 53.724 52.037 -0.120 0.000 0.623 100 A CB -0.632 18.116 19.000 -0.420 0.000 0.818 100 A HN 0.459 nan 8.150 nan 0.000 0.443 101 N N 0.394 118.944 118.700 -0.250 0.000 2.069 101 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 101 N C 1.708 177.077 175.510 -0.234 0.000 1.031 101 N CA 1.870 54.795 53.050 -0.208 0.000 0.852 101 N CB -0.326 38.039 38.487 -0.203 0.000 1.018 101 N HN 0.216 nan 8.380 nan 0.000 0.423 102 V N 0.526 120.199 119.914 -0.402 0.000 2.407 102 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 102 V C 1.887 177.778 176.094 -0.339 0.000 1.055 102 V CA 1.315 63.299 62.300 -0.526 0.000 1.049 102 V CB -0.779 30.379 31.823 -1.108 0.000 0.662 102 V HN 0.252 nan 8.190 nan 0.000 0.455 103 Y N 0.689 120.868 120.300 -0.202 0.000 2.200 103 Y HA -0.101 4.449 4.550 -0.000 0.000 0.290 103 Y C 2.527 178.373 175.900 -0.090 0.000 1.137 103 Y CA 0.851 58.890 58.100 -0.102 0.000 1.163 103 Y CB -1.146 37.294 38.460 -0.035 0.000 0.988 103 Y HN 0.182 nan 8.280 nan 0.000 0.518 104 A N -0.166 122.683 122.820 0.049 0.000 1.883 104 A HA -0.323 3.996 4.320 -0.000 0.000 0.217 104 A C 2.238 179.805 177.584 -0.029 0.000 1.186 104 A CA 2.124 54.155 52.037 -0.010 0.000 0.624 104 A CB -0.931 18.042 19.000 -0.044 0.000 0.822 104 A HN 0.542 nan 8.150 nan 0.000 0.444 105 Q N -1.031 118.735 119.800 -0.056 0.000 2.119 105 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 105 Q C 1.963 177.939 176.000 -0.039 0.000 0.972 105 Q CA 1.941 57.711 55.803 -0.055 0.000 0.847 105 Q CB -0.212 28.477 28.738 -0.082 0.000 0.903 105 Q HN 0.637 nan 8.270 nan 0.000 0.433 106 T N 1.093 115.625 114.554 -0.037 0.000 2.770 106 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 106 T C 1.800 176.485 174.700 -0.025 0.000 1.039 106 T CA 1.005 63.088 62.100 -0.028 0.000 1.142 106 T CB -0.171 68.695 68.868 -0.004 0.000 0.868 106 T HN 0.220 nan 8.240 nan 0.000 0.435 107 L N 0.814 122.044 121.223 0.012 0.000 2.046 107 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 107 L C 3.011 179.915 176.870 0.056 0.000 1.077 107 L CA 1.299 56.153 54.840 0.022 0.000 0.747 107 L CB -0.993 41.097 42.059 0.052 0.000 0.896 107 L HN 0.377 nan 8.230 nan 0.000 0.432 108 G N -0.760 108.054 108.800 0.024 0.000 2.476 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 108 G C 1.558 176.512 174.900 0.089 0.000 1.164 108 G CA 1.456 46.583 45.100 0.044 0.000 0.768 108 G HN 0.305 nan 8.290 nan 0.000 0.560 109 T N 1.173 115.748 114.554 0.035 0.000 2.777 109 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 109 T C 2.397 177.108 174.700 0.018 0.000 1.040 109 T CA 0.903 63.016 62.100 0.021 0.000 1.141 109 T CB -0.120 68.742 68.868 -0.011 0.000 0.868 109 T HN 0.253 nan 8.240 nan 0.000 0.444 110 I N 0.339 120.900 120.570 -0.015 0.000 2.142 110 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 110 I C 2.133 178.272 176.117 0.037 0.000 1.078 110 I CA 1.402 62.663 61.300 -0.064 0.000 1.343 110 I CB -0.408 37.438 38.000 -0.257 0.000 1.046 110 I HN 0.137 nan 8.210 nan 0.000 0.405 111 F N 1.460 121.406 119.950 -0.005 0.000 2.154 111 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 111 F C 2.401 178.222 175.800 0.036 0.000 1.087 111 F CA 2.046 60.078 58.000 0.054 0.000 1.274 111 F CB -0.291 38.763 39.000 0.090 0.000 1.009 111 F HN -0.022 nan 8.300 nan 0.000 0.485 112 T N -0.951 113.670 114.554 0.111 0.000 3.010 112 T HA -0.013 4.337 4.350 -0.000 0.000 0.252 112 T C 1.563 176.245 174.700 -0.029 0.000 1.047 112 T CA 1.027 63.149 62.100 0.036 0.000 1.140 112 T CB 0.051 68.980 68.868 0.101 0.000 0.885 112 T HN 0.158 nan 8.240 nan 0.000 0.464 113 E N 0.893 121.082 120.200 -0.019 0.000 2.389 113 E HA 0.195 4.545 4.350 -0.000 0.000 0.199 113 E C 0.898 177.475 176.600 -0.039 0.000 0.978 113 E CA 0.198 56.580 56.400 -0.029 0.000 0.912 113 E CB 0.148 29.838 29.700 -0.016 0.000 0.907 113 E HN 0.508 nan 8.360 nan 0.000 0.494 114 Q N 0.083 119.858 119.800 -0.042 0.000 2.396 114 Q HA 0.362 4.702 4.340 -0.000 0.000 0.221 114 Q C 1.113 177.088 176.000 -0.040 0.000 1.025 114 Q CA 0.188 55.975 55.803 -0.026 0.000 0.946 114 Q CB 1.025 29.763 28.738 -0.001 0.000 1.224 114 Q HN 0.051 nan 8.270 nan 0.000 0.539 115 A N 1.418 124.226 122.820 -0.021 0.000 1.873 115 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 115 A C 0.842 178.399 177.584 -0.045 0.000 1.186 115 A CA 1.331 53.346 52.037 -0.037 0.000 0.616 115 A CB 0.123 19.110 19.000 -0.022 0.000 0.823 115 A HN 0.542 nan 8.150 nan 0.000 0.442 116 K N 0.544 120.940 120.400 -0.007 0.000 2.345 116 K HA 0.408 4.727 4.320 -0.000 0.000 0.255 116 K C -2.992 173.639 176.600 0.052 0.000 0.934 116 K CA -2.497 53.788 56.287 -0.002 0.000 0.801 116 K CB 1.932 34.441 32.500 0.015 0.000 1.137 116 K HN 0.064 nan 8.250 nan 0.000 0.424 117 P HA -0.013 nan 4.420 nan 0.000 0.272 117 P C -0.920 176.561 177.300 0.303 0.000 1.240 117 P CA -0.216 62.960 63.100 0.127 0.000 0.791 117 P CB 0.392 32.128 31.700 0.060 0.000 0.978 118 Y N 0.377 120.763 120.300 0.145 0.000 2.402 118 Y HA 0.088 4.637 4.550 -0.000 0.000 0.333 118 Y C 1.189 177.172 175.900 0.137 0.000 1.076 118 Y CA -0.187 57.989 58.100 0.126 0.000 1.299 118 Y CB 0.080 38.626 38.460 0.143 0.000 1.197 118 Y HN 0.358 nan 8.280 nan 0.000 0.517 119 E N 3.630 123.912 120.200 0.137 0.000 1.892 119 E HA 0.363 4.713 4.350 -0.000 0.000 0.271 119 E C -0.777 175.910 176.600 0.146 0.000 1.146 119 E CA -0.331 56.125 56.400 0.093 0.000 1.096 119 E CB 0.071 29.785 29.700 0.024 0.000 1.155 119 E HN 0.394 nan 8.360 nan 0.000 0.458 120 V N -1.184 118.867 119.914 0.228 0.000 3.188 120 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 120 V C -1.075 175.128 176.094 0.181 0.000 1.232 120 V CA -1.045 61.388 62.300 0.221 0.000 1.043 120 V CB 2.454 34.445 31.823 0.279 0.000 1.068 120 V HN 0.336 nan 8.190 nan 0.000 0.439 121 E N 1.480 121.720 120.200 0.068 0.000 2.278 121 E HA 0.714 5.064 4.350 -0.000 0.000 0.272 121 E C -1.808 174.704 176.600 -0.146 0.000 0.890 121 E CA -0.718 55.681 56.400 -0.001 0.000 0.770 121 E CB 2.103 31.813 29.700 0.017 0.000 1.212 121 E HN 0.839 nan 8.360 nan 0.000 0.415 122 L N 2.654 123.763 121.223 -0.189 0.000 2.333 122 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 122 L C -0.653 176.057 176.870 -0.268 0.000 1.010 122 L CA -1.218 53.400 54.840 -0.371 0.000 0.818 122 L CB 1.958 43.737 42.059 -0.467 0.000 1.306 122 L HN 0.571 nan 8.230 nan 0.000 0.430 123 C N 2.556 121.655 119.300 -0.336 0.000 2.396 123 C HA 0.782 5.242 4.460 -0.000 0.000 0.321 123 C C -0.481 174.495 174.990 -0.023 0.000 1.233 123 C CA -0.333 58.627 59.018 -0.097 0.000 1.440 123 C CB 1.087 28.832 27.740 0.008 0.000 2.110 123 C HN 0.571 nan 8.230 nan 0.000 0.473 124 V N 5.652 125.661 119.914 0.159 0.000 2.495 124 V HA 0.858 4.978 4.120 -0.000 0.000 0.298 124 V C 0.466 176.779 176.094 0.366 0.000 1.031 124 V CA 0.004 62.476 62.300 0.285 0.000 0.871 124 V CB 1.427 33.433 31.823 0.304 0.000 0.988 124 V HN 1.181 nan 8.190 nan 0.000 0.432 125 A N 4.068 127.131 122.820 0.405 0.000 2.413 125 A HA 0.925 5.245 4.320 -0.000 0.000 0.307 125 A C -0.780 176.987 177.584 0.306 0.000 1.087 125 A CA -0.626 51.613 52.037 0.336 0.000 0.750 125 A CB 1.889 21.072 19.000 0.304 0.000 1.296 125 A HN 0.840 nan 8.150 nan 0.000 0.423 126 E N 0.529 120.859 120.200 0.217 0.000 2.308 126 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 126 E C -1.216 175.440 176.600 0.092 0.000 0.890 126 E CA -0.722 55.780 56.400 0.170 0.000 0.754 126 E CB 2.123 31.930 29.700 0.178 0.000 1.207 126 E HN 0.925 nan 8.360 nan 0.000 0.426 127 V N 0.482 120.430 119.914 0.058 0.000 3.103 127 V HA 0.931 5.051 4.120 -0.000 0.000 0.318 127 V C 0.295 176.370 176.094 -0.032 0.000 1.114 127 V CA -0.508 61.799 62.300 0.011 0.000 1.020 127 V CB 1.166 32.995 31.823 0.010 0.000 1.085 127 V HN 0.862 nan 8.190 nan 0.000 0.446 128 A N 0.758 123.564 122.820 -0.024 0.000 2.448 128 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 128 A C 0.377 177.938 177.584 -0.039 0.000 1.080 128 A CA -0.157 51.873 52.037 -0.012 0.000 0.779 128 A CB -0.436 18.571 19.000 0.013 0.000 1.026 128 A HN 0.997 nan 8.150 nan 0.000 0.499 129 H N -0.627 118.488 119.070 0.076 0.000 2.615 129 H HA 0.083 4.639 4.556 -0.000 0.000 0.363 129 H C -0.305 175.089 175.328 0.110 0.000 1.148 129 H CA 0.462 56.574 56.048 0.107 0.000 1.401 129 H CB 0.366 30.186 29.762 0.098 0.000 1.461 129 H HN 0.657 nan 8.280 nan 0.000 0.588 130 Y N 0.666 121.057 120.300 0.151 0.000 2.904 130 Y HA -0.072 4.478 4.550 0.000 0.000 0.336 130 Y C 1.477 177.423 175.900 0.077 0.000 1.263 130 Y CA 1.335 59.489 58.100 0.089 0.000 1.547 130 Y CB 0.001 38.509 38.460 0.080 0.000 1.272 130 Y HN 0.960 nan 8.280 nan 0.000 0.596 131 G N 3.759 112.086 108.800 -0.788 0.000 2.212 131 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 131 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 131 G C 0.139 174.918 174.900 -0.202 0.000 1.002 131 G CA 0.570 45.335 45.100 -0.558 0.000 0.729 131 G HN 0.800 nan 8.290 nan 0.000 0.517 132 E N -0.186 119.954 120.200 -0.100 0.000 2.243 132 E HA 0.716 5.066 4.350 -0.000 0.000 0.260 132 E C 0.087 176.669 176.600 -0.029 0.000 0.985 132 E CA -0.158 56.230 56.400 -0.020 0.000 0.858 132 E CB 1.165 30.906 29.700 0.068 0.000 1.210 132 E HN 0.329 nan 8.360 nan 0.000 0.411 133 T N 0.365 114.911 114.554 -0.012 0.000 2.840 133 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 133 T C -0.715 173.984 174.700 -0.001 0.000 0.991 133 T CA -0.913 61.177 62.100 -0.017 0.000 0.964 133 T CB 1.225 70.079 68.868 -0.023 0.000 0.954 133 T HN 0.450 nan 8.240 nan 0.000 0.438 134 K N 1.981 122.378 120.400 -0.004 0.000 2.589 134 K HA 0.331 4.651 4.320 -0.000 0.000 0.265 134 K C -1.083 175.512 176.600 -0.010 0.000 0.935 134 K CA -0.769 55.520 56.287 0.003 0.000 0.850 134 K CB 2.373 34.888 32.500 0.025 0.000 1.372 134 K HN 0.756 nan 8.250 nan 0.000 0.420 135 R N 3.817 124.309 120.500 -0.014 0.000 2.491 135 R HA 0.222 4.562 4.340 -0.000 0.000 0.283 135 R C -2.198 174.085 176.300 -0.030 0.000 1.072 135 R CA -0.920 55.166 56.100 -0.024 0.000 1.048 135 R CB 0.376 30.657 30.300 -0.032 0.000 0.983 135 R HN 0.323 nan 8.270 nan 0.000 0.450 136 P HA -0.059 nan 4.420 nan 0.000 0.269 136 P C -1.152 176.112 177.300 -0.060 0.000 1.211 136 P CA 0.436 63.516 63.100 -0.034 0.000 0.781 136 P CB 0.529 32.205 31.700 -0.041 0.000 0.877 137 E N 0.902 121.076 120.200 -0.044 0.000 2.238 137 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 137 E C -0.920 175.589 176.600 -0.153 0.000 0.887 137 E CA -0.620 55.700 56.400 -0.134 0.000 0.769 137 E CB 1.323 31.007 29.700 -0.027 0.000 1.187 137 E HN 0.271 nan 8.360 nan 0.000 0.416 138 L N 2.890 123.899 121.223 -0.356 0.000 2.410 138 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 138 L C -1.337 175.274 176.870 -0.432 0.000 0.983 138 L CA -0.875 53.825 54.840 -0.232 0.000 0.822 138 L CB 1.084 43.034 42.059 -0.181 0.000 1.285 138 L HN 0.537 nan 8.230 nan 0.000 0.409 139 Y N 1.204 121.502 120.300 -0.003 0.000 2.499 139 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 139 Y C -0.285 175.600 175.900 -0.026 0.000 0.987 139 Y CA -0.772 57.318 58.100 -0.017 0.000 1.044 139 Y CB 2.369 40.836 38.460 0.011 0.000 1.245 139 Y HN 0.463 nan 8.280 nan 0.000 0.461 140 R N 2.602 123.159 120.500 0.094 0.000 2.534 140 R HA 0.773 5.113 4.340 -0.000 0.000 0.301 140 R C -2.144 174.162 176.300 0.010 0.000 0.961 140 R CA -0.643 55.468 56.100 0.019 0.000 0.871 140 R CB 0.863 31.148 30.300 -0.024 0.000 1.170 140 R HN 0.684 nan 8.270 nan 0.000 0.446 141 I N 3.405 123.958 120.570 -0.027 0.000 2.406 141 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 141 I C 0.478 176.545 176.117 -0.083 0.000 0.999 141 I CA -0.406 60.868 61.300 -0.043 0.000 1.124 141 I CB 2.075 40.068 38.000 -0.011 0.000 1.289 141 I HN 0.731 nan 8.210 nan 0.000 0.441 142 T N 1.617 116.084 114.554 -0.144 0.000 2.816 142 T HA 0.221 4.571 4.350 -0.000 0.000 0.282 142 T C 1.262 175.832 174.700 -0.217 0.000 0.993 142 T CA -0.181 61.767 62.100 -0.253 0.000 0.994 142 T CB 0.432 69.002 68.868 -0.495 0.000 1.025 142 T HN 0.576 nan 8.240 nan 0.000 0.529 143 Y N 0.357 120.644 120.300 -0.022 0.000 2.333 143 Y HA -0.012 4.538 4.550 -0.000 0.000 0.290 143 Y C 1.836 177.716 175.900 -0.033 0.000 1.144 143 Y CA 1.178 59.311 58.100 0.054 0.000 1.228 143 Y CB -0.910 37.632 38.460 0.135 0.000 0.985 143 Y HN 0.691 nan 8.280 nan 0.000 0.542 144 D N -0.392 119.642 120.400 -0.611 0.000 2.339 144 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 144 D C 1.675 177.746 176.300 -0.381 0.000 1.050 144 D CA 0.636 54.151 54.000 -0.807 0.000 0.856 144 D CB 0.033 40.058 40.800 -1.291 0.000 0.922 144 D HN 0.560 nan 8.370 nan 0.000 0.518 145 G N 0.219 108.874 108.800 -0.241 0.000 2.157 145 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.248 145 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.248 145 G C 0.268 175.080 174.900 -0.147 0.000 0.979 145 G CA 0.190 45.209 45.100 -0.136 0.000 0.650 145 G HN 0.400 nan 8.290 nan 0.000 0.529 146 S N -0.089 115.481 115.700 -0.217 0.000 2.572 146 S HA 0.603 5.073 4.470 -0.000 0.000 0.279 146 S C 0.248 174.781 174.600 -0.113 0.000 1.341 146 S CA 0.426 58.524 58.200 -0.169 0.000 1.043 146 S CB 1.673 64.745 63.200 -0.214 0.000 0.887 146 S HN 0.894 nan 8.310 nan 0.000 0.516 147 I N 1.188 121.718 120.570 -0.067 0.000 2.647 147 I HA 0.759 4.929 4.170 -0.000 0.000 0.295 147 I C -1.086 175.033 176.117 0.003 0.000 1.078 147 I CA -0.743 60.547 61.300 -0.016 0.000 1.048 147 I CB 1.617 39.618 38.000 0.003 0.000 1.239 147 I HN 0.687 nan 8.210 nan 0.000 0.421 148 A N 4.897 127.735 122.820 0.029 0.000 2.449 148 A HA 0.471 4.791 4.320 -0.000 0.000 0.302 148 A C -1.629 175.950 177.584 -0.007 0.000 1.048 148 A CA -0.565 51.471 52.037 -0.002 0.000 0.708 148 A CB 1.502 20.473 19.000 -0.049 0.000 1.274 148 A HN 0.687 nan 8.150 nan 0.000 0.410 149 D N 1.970 122.329 120.400 -0.069 0.000 2.411 149 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 149 D C -0.559 175.581 176.300 -0.266 0.000 1.156 149 D CA 0.128 53.991 54.000 -0.229 0.000 0.874 149 D CB 0.699 41.400 40.800 -0.164 0.000 1.034 149 D HN 0.365 nan 8.370 nan 0.000 0.502 150 E N 4.060 124.069 120.200 -0.319 0.000 2.216 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 150 E C -1.525 174.838 176.600 -0.395 0.000 0.997 150 E CA -1.812 54.390 56.400 -0.331 0.000 0.817 150 E CB 1.829 31.348 29.700 -0.302 0.000 1.096 150 E HN 0.350 nan 8.360 nan 0.000 0.393 151 P HA 0.033 nan 4.420 nan 0.000 0.234 151 P C 0.484 177.370 177.300 -0.691 0.000 1.175 151 P CA 0.905 63.659 63.100 -0.576 0.000 0.801 151 P CB 0.776 32.078 31.700 -0.665 0.000 0.891 152 H N -1.033 117.779 119.070 -0.430 0.000 2.545 152 H HA 0.281 4.837 4.556 -0.000 0.000 0.251 152 H C 0.713 175.706 175.328 -0.558 0.000 0.934 152 H CA 0.507 56.230 56.048 -0.541 0.000 1.116 152 H CB 0.525 29.840 29.762 -0.745 0.000 1.439 152 H HN 0.154 nan 8.280 nan 0.000 0.445 153 F N -1.094 118.676 119.950 -0.299 0.000 2.741 153 F HA 0.629 5.156 4.527 -0.000 0.000 0.311 153 F C -1.681 174.020 175.800 -0.165 0.000 1.149 153 F CA -1.388 56.456 58.000 -0.260 0.000 0.930 153 F CB 1.111 39.917 39.000 -0.324 0.000 1.312 153 F HN -0.297 nan 8.300 nan 0.000 0.450 154 V N 1.571 121.591 119.914 0.176 0.000 2.841 154 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 154 V C -1.196 174.983 176.094 0.141 0.000 1.090 154 V CA -0.850 61.514 62.300 0.106 0.000 0.930 154 V CB 2.069 33.901 31.823 0.016 0.000 1.014 154 V HN 0.827 nan 8.190 nan 0.000 0.425 155 V N 5.179 125.161 119.914 0.114 0.000 2.638 155 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 155 V C -0.456 175.659 176.094 0.034 0.000 1.052 155 V CA -0.366 61.974 62.300 0.066 0.000 0.885 155 V CB 1.821 33.683 31.823 0.065 0.000 0.999 155 V HN 0.911 nan 8.190 nan 0.000 0.424 156 M N 2.742 122.349 119.600 0.013 0.000 2.531 156 M HA 0.843 5.323 4.480 -0.000 0.000 0.286 156 M C 0.091 176.391 176.300 0.001 0.000 1.232 156 M CA -0.471 54.829 55.300 -0.000 0.000 0.877 156 M CB 2.462 35.040 32.600 -0.036 0.000 1.726 156 M HN 0.952 nan 8.290 nan 0.000 0.463 157 G N 0.606 109.415 108.800 0.016 0.000 2.777 157 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 157 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 157 G C 0.105 175.022 174.900 0.028 0.000 1.177 157 G CA -0.103 45.012 45.100 0.025 0.000 0.775 157 G HN 1.742 nan 8.290 nan 0.000 0.613 158 G N 0.428 109.248 108.800 0.033 0.000 2.582 158 G HA2 0.241 4.201 3.960 -0.000 0.000 0.288 158 G HA3 0.241 4.201 3.960 -0.000 0.000 0.288 158 G C 0.777 175.692 174.900 0.025 0.000 1.247 158 G CA 1.427 46.544 45.100 0.028 0.000 0.972 158 G HN 2.813 nan 8.290 nan 0.000 0.557 159 T N -1.975 112.591 114.554 0.020 0.000 2.762 159 T HA 0.567 4.917 4.350 -0.000 0.000 0.303 159 T C 1.448 176.157 174.700 0.015 0.000 0.977 159 T CA 0.756 62.867 62.100 0.018 0.000 0.961 159 T CB 1.097 69.973 68.868 0.014 0.000 0.944 159 T HN 1.485 nan 8.240 nan 0.000 0.481 160 T N 0.418 114.985 114.554 0.021 0.000 2.937 160 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 160 T C 1.633 176.344 174.700 0.018 0.000 1.051 160 T CA 0.177 62.289 62.100 0.021 0.000 1.141 160 T CB -0.196 68.691 68.868 0.032 0.000 0.879 160 T HN 0.483 nan 8.240 nan 0.000 0.459 161 E N 2.441 122.654 120.200 0.021 0.000 2.082 161 E HA -0.148 4.202 4.350 -0.000 0.000 0.215 161 E C -0.126 176.480 176.600 0.009 0.000 1.048 161 E CA 1.982 58.394 56.400 0.020 0.000 0.869 161 E CB -2.023 27.688 29.700 0.018 0.000 0.773 161 E HN 0.429 nan 8.360 nan 0.000 0.466 162 P HA -0.124 nan 4.420 nan 0.000 0.215 162 P C 1.785 179.070 177.300 -0.024 0.000 1.157 162 P CA 1.249 64.344 63.100 -0.008 0.000 0.874 162 P CB -0.156 31.540 31.700 -0.007 0.000 0.790 163 I N -1.128 119.425 120.570 -0.028 0.000 2.315 163 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 163 I C 2.337 178.397 176.117 -0.096 0.000 1.117 163 I CA 1.304 62.569 61.300 -0.058 0.000 1.404 163 I CB -1.026 36.947 38.000 -0.045 0.000 1.071 163 I HN -0.090 nan 8.210 nan 0.000 0.419 164 A N 1.827 124.620 122.820 -0.044 0.000 1.841 164 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 164 A C 2.148 179.707 177.584 -0.042 0.000 1.199 164 A CA 2.128 54.158 52.037 -0.012 0.000 0.621 164 A CB -0.852 18.195 19.000 0.078 0.000 0.835 164 A HN 0.423 nan 8.150 nan 0.000 0.445 165 N N 0.496 119.192 118.700 -0.007 0.000 2.069 165 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 165 N C 1.932 177.416 175.510 -0.043 0.000 1.031 165 N CA 1.703 54.752 53.050 -0.002 0.000 0.852 165 N CB -0.732 37.758 38.487 0.006 0.000 1.018 165 N HN 0.489 nan 8.380 nan 0.000 0.423 166 A N 1.257 124.038 122.820 -0.066 0.000 1.986 166 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 166 A C 2.387 179.895 177.584 -0.127 0.000 1.171 166 A CA 1.161 53.150 52.037 -0.080 0.000 0.640 166 A CB -0.651 18.303 19.000 -0.077 0.000 0.811 166 A HN 0.240 nan 8.150 nan 0.000 0.451 167 L N -1.748 119.328 121.223 -0.244 0.000 2.202 167 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 167 L C 2.486 179.204 176.870 -0.254 0.000 1.083 167 L CA 1.167 55.760 54.840 -0.413 0.000 0.790 167 L CB -0.279 41.170 42.059 -1.017 0.000 0.942 167 L HN 0.334 nan 8.230 nan 0.000 0.452 168 K N -0.104 120.227 120.400 -0.115 0.000 2.218 168 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 168 K C 1.966 178.623 176.600 0.095 0.000 1.046 168 K CA 1.241 57.617 56.287 0.149 0.000 0.933 168 K CB 0.189 32.783 32.500 0.157 0.000 0.728 168 K HN 0.265 nan 8.250 nan 0.000 0.454 169 E N -0.578 119.635 120.200 0.021 0.000 2.075 169 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 169 E C 1.837 178.439 176.600 0.004 0.000 0.969 169 E CA 1.259 57.666 56.400 0.013 0.000 0.815 169 E CB 0.263 29.959 29.700 -0.006 0.000 0.776 169 E HN 0.316 nan 8.360 nan 0.000 0.457 170 S N -0.107 115.585 115.700 -0.013 0.000 2.528 170 S HA -0.038 4.432 4.470 -0.000 0.000 0.219 170 S C 0.747 175.351 174.600 0.007 0.000 0.985 170 S CA -0.323 57.866 58.200 -0.018 0.000 0.914 170 S CB -0.420 62.758 63.200 -0.037 0.000 0.776 170 S HN 0.176 nan 8.310 nan 0.000 0.526 171 Y N 3.307 123.559 120.300 -0.078 0.000 2.544 171 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 171 Y C 0.048 175.927 175.900 -0.036 0.000 1.136 171 Y CA -1.001 57.075 58.100 -0.040 0.000 1.417 171 Y CB -0.055 38.438 38.460 0.054 0.000 1.229 171 Y HN 0.266 nan 8.280 nan 0.000 0.532 172 A N 6.816 129.143 122.820 -0.822 0.000 2.340 172 A HA 0.370 4.690 4.320 -0.000 0.000 0.297 172 A C -0.565 176.506 177.584 -0.855 0.000 1.195 172 A CA -0.871 50.762 52.037 -0.674 0.000 0.769 172 A CB 0.329 19.149 19.000 -0.301 0.000 1.163 172 A HN 0.825 nan 8.150 nan 0.000 0.472 173 E N 1.824 121.592 120.200 -0.719 0.000 2.415 173 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 173 E C -0.204 176.301 176.600 -0.159 0.000 0.995 173 E CA 0.304 56.508 56.400 -0.328 0.000 0.915 173 E CB 0.173 29.818 29.700 -0.092 0.000 0.951 173 E HN 0.668 nan 8.360 nan 0.000 0.449 174 N N -0.171 118.498 118.700 -0.051 0.000 2.901 174 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 174 N C -0.707 174.805 175.510 0.003 0.000 1.044 174 N CA 0.886 53.927 53.050 -0.014 0.000 0.847 174 N CB -1.628 36.843 38.487 -0.028 0.000 1.127 174 N HN 0.566 nan 8.380 nan 0.000 0.562 175 A N 0.321 123.137 122.820 -0.006 0.000 2.483 175 A HA 0.487 4.807 4.320 -0.000 0.000 0.238 175 A C 1.148 178.803 177.584 0.118 0.000 1.070 175 A CA 0.491 52.535 52.037 0.011 0.000 0.770 175 A CB 0.212 19.197 19.000 -0.025 0.000 1.008 175 A HN 0.633 nan 8.150 nan 0.000 0.497 176 S N 1.329 117.074 115.700 0.076 0.000 2.626 176 S HA 0.231 4.701 4.470 -0.000 0.000 0.257 176 S C 1.151 175.793 174.600 0.071 0.000 1.288 176 S CA 0.146 58.417 58.200 0.119 0.000 0.980 176 S CB 0.240 63.472 63.200 0.052 0.000 0.975 176 S HN 1.174 nan 8.310 nan 0.000 0.577 177 L N 1.148 122.389 121.223 0.029 0.000 1.994 177 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 177 L C 2.576 179.317 176.870 -0.216 0.000 1.071 177 L CA 2.522 57.190 54.840 -0.287 0.000 0.745 177 L CB -1.829 40.138 42.059 -0.153 0.000 0.892 177 L HN 0.960 nan 8.230 nan 0.000 0.431 178 T N -0.483 114.012 114.554 -0.099 0.000 2.684 178 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 178 T C 1.575 176.230 174.700 -0.075 0.000 1.036 178 T CA 1.573 63.627 62.100 -0.078 0.000 1.148 178 T CB -0.440 68.402 68.868 -0.043 0.000 0.863 178 T HN 0.428 nan 8.240 nan 0.000 0.436 179 D N 1.263 121.628 120.400 -0.059 0.000 2.117 179 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 179 D C 2.432 178.695 176.300 -0.061 0.000 0.987 179 D CA 1.297 55.266 54.000 -0.050 0.000 0.829 179 D CB -0.296 40.482 40.800 -0.037 0.000 0.961 179 D HN 0.416 nan 8.370 nan 0.000 0.460 180 A N 1.058 123.826 122.820 -0.086 0.000 1.902 180 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 180 A C 2.169 179.688 177.584 -0.107 0.000 1.181 180 A CA 0.905 52.890 52.037 -0.087 0.000 0.623 180 A CB -0.696 18.205 19.000 -0.165 0.000 0.818 180 A HN 0.212 nan 8.150 nan 0.000 0.443 181 L N 0.068 121.203 121.223 -0.147 0.000 1.989 181 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 181 L C 2.463 179.290 176.870 -0.072 0.000 1.071 181 L CA 2.118 56.889 54.840 -0.115 0.000 0.749 181 L CB -0.718 41.272 42.059 -0.114 0.000 0.890 181 L HN 0.361 nan 8.230 nan 0.000 0.431 182 R N -0.536 119.927 120.500 -0.063 0.000 2.073 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 182 R C 2.329 178.602 176.300 -0.045 0.000 1.134 182 R CA 1.882 57.954 56.100 -0.047 0.000 0.952 182 R CB -0.586 29.689 30.300 -0.041 0.000 0.850 182 R HN 0.426 nan 8.270 nan 0.000 0.433 183 I N 0.781 121.325 120.570 -0.045 0.000 2.194 183 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 183 I C 2.646 178.731 176.117 -0.053 0.000 1.093 183 I CA 1.526 62.801 61.300 -0.042 0.000 1.355 183 I CB -0.481 37.505 38.000 -0.023 0.000 1.046 183 I HN 0.231 nan 8.210 nan 0.000 0.413 184 A N 0.455 123.244 122.820 -0.052 0.000 1.841 184 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 184 A C 2.391 179.944 177.584 -0.051 0.000 1.195 184 A CA 1.714 53.716 52.037 -0.059 0.000 0.611 184 A CB -1.049 17.920 19.000 -0.051 0.000 0.835 184 A HN 0.214 nan 8.150 nan 0.000 0.443 185 V N 0.180 120.069 119.914 -0.042 0.000 2.453 185 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 185 V C 2.945 179.019 176.094 -0.033 0.000 1.068 185 V CA 1.982 64.263 62.300 -0.032 0.000 1.070 185 V CB -1.453 30.353 31.823 -0.028 0.000 0.664 185 V HN 0.642 nan 8.190 nan 0.000 0.461 186 A N 0.379 123.175 122.820 -0.039 0.000 1.825 186 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 186 A C 2.481 180.038 177.584 -0.045 0.000 1.206 186 A CA 1.959 53.973 52.037 -0.038 0.000 0.609 186 A CB -1.208 17.768 19.000 -0.040 0.000 0.851 186 A HN 0.603 nan 8.150 nan 0.000 0.445 187 A N -1.166 121.616 122.820 -0.063 0.000 2.093 187 A HA -0.136 4.183 4.320 -0.000 0.000 0.222 187 A C 2.070 179.615 177.584 -0.065 0.000 1.162 187 A CA 1.959 53.948 52.037 -0.081 0.000 0.655 187 A CB -0.569 18.351 19.000 -0.133 0.000 0.805 187 A HN 0.522 nan 8.150 nan 0.000 0.461 188 L N -0.590 120.603 121.223 -0.051 0.000 2.044 188 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 188 L C 2.502 179.358 176.870 -0.024 0.000 1.075 188 L CA 1.727 56.546 54.840 -0.034 0.000 0.747 188 L CB -0.616 41.428 42.059 -0.024 0.000 0.903 188 L HN 0.354 nan 8.230 nan 0.000 0.435 189 R N -0.237 120.250 120.500 -0.023 0.000 2.096 189 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 189 R C 1.282 177.573 176.300 -0.016 0.000 1.127 189 R CA 0.715 56.805 56.100 -0.016 0.000 0.968 189 R CB -0.691 29.599 30.300 -0.016 0.000 0.861 189 R HN 0.427 nan 8.270 nan 0.000 0.440 204 G N -1.036 107.764 108.800 -0.000 0.000 2.730 204 G HA2 0.574 4.534 3.960 -0.000 0.000 0.289 204 G HA3 0.574 4.534 3.960 -0.000 0.000 0.289 204 G C 0.631 175.532 174.900 0.002 0.000 1.341 204 G CA 0.054 45.153 45.100 -0.001 0.000 0.932 204 G HN 0.991 nan 8.290 nan 0.000 0.481 205 V N -1.934 117.981 119.914 0.002 0.000 2.392 205 V HA -0.055 4.064 4.120 -0.000 0.000 0.249 205 V C 2.797 178.896 176.094 0.009 0.000 1.059 205 V CA 2.621 64.924 62.300 0.005 0.000 1.051 205 V CB -1.209 30.616 31.823 0.003 0.000 0.658 205 V HN 0.959 nan 8.190 nan 0.000 0.455 206 A N 1.506 124.330 122.820 0.007 0.000 1.933 206 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 206 A C 2.374 179.964 177.584 0.010 0.000 1.175 206 A CA 2.315 54.357 52.037 0.008 0.000 0.628 206 A CB -0.849 18.154 19.000 0.005 0.000 0.814 206 A HN 1.047 nan 8.150 nan 0.000 0.444 207 S N -1.584 114.122 115.700 0.010 0.000 2.597 207 S HA 0.557 5.027 4.470 -0.000 0.000 0.224 207 S C 0.111 174.722 174.600 0.018 0.000 0.955 207 S CA -0.471 57.737 58.200 0.013 0.000 0.933 207 S CB -0.384 62.822 63.200 0.009 0.000 0.788 207 S HN 0.286 nan 8.310 nan 0.000 0.488 208 L N 1.012 122.247 121.223 0.020 0.000 2.370 208 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 208 L C -0.324 176.569 176.870 0.038 0.000 1.002 208 L CA -0.542 54.313 54.840 0.026 0.000 0.818 208 L CB 2.242 44.311 42.059 0.017 0.000 1.325 208 L HN 0.141 nan 8.230 nan 0.000 0.418 209 E N 1.771 122.002 120.200 0.052 0.000 2.155 209 E HA 0.562 4.912 4.350 -0.000 0.000 0.264 209 E C -1.709 174.935 176.600 0.074 0.000 0.886 209 E CA -0.487 55.955 56.400 0.070 0.000 0.752 209 E CB 2.032 31.786 29.700 0.091 0.000 1.133 209 E HN 0.286 nan 8.360 nan 0.000 0.414 210 V N 2.494 122.444 119.914 0.060 0.000 2.656 210 V HA 0.871 4.991 4.120 -0.000 0.000 0.307 210 V C -0.547 175.564 176.094 0.028 0.000 1.051 210 V CA -0.527 61.804 62.300 0.052 0.000 0.893 210 V CB 1.587 33.419 31.823 0.015 0.000 0.999 210 V HN 0.794 nan 8.190 nan 0.000 0.426 211 A N 3.550 126.396 122.820 0.044 0.000 2.612 211 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 211 A C -1.138 176.452 177.584 0.012 0.000 1.075 211 A CA -0.356 51.621 52.037 -0.100 0.000 0.680 211 A CB 2.090 20.901 19.000 -0.314 0.000 1.279 211 A HN 1.682 nan 8.150 nan 0.000 0.411 212 V N -1.330 118.520 119.914 -0.107 0.000 3.040 212 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 212 V C -0.719 175.415 176.094 0.068 0.000 1.115 212 V CA -0.895 61.444 62.300 0.064 0.000 0.998 212 V CB 1.821 33.717 31.823 0.122 0.000 1.042 212 V HN 0.811 nan 8.190 nan 0.000 0.433 213 L N 2.717 124.058 121.223 0.196 0.000 2.287 213 L HA 0.458 4.798 4.340 -0.000 0.000 0.280 213 L C -0.512 176.434 176.870 0.127 0.000 1.055 213 L CA -0.138 54.832 54.840 0.216 0.000 0.863 213 L CB 0.837 43.054 42.059 0.264 0.000 1.245 213 L HN 0.813 nan 8.230 nan 0.000 0.432 214 D N 2.466 122.930 120.400 0.107 0.000 2.316 214 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 214 D C 0.865 177.207 176.300 0.069 0.000 1.171 214 D CA -0.118 53.931 54.000 0.082 0.000 0.856 214 D CB 2.056 42.909 40.800 0.089 0.000 1.090 214 D HN 0.524 nan 8.370 nan 0.000 0.476 215 A N 4.501 127.336 122.820 0.025 0.000 1.933 215 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 215 A C 1.955 179.613 177.584 0.124 0.000 1.175 215 A CA 1.357 53.419 52.037 0.040 0.000 0.628 215 A CB -0.536 18.447 19.000 -0.028 0.000 0.814 215 A HN 0.658 nan 8.150 nan 0.000 0.444 216 N N -0.261 118.513 118.700 0.123 0.000 2.289 216 N HA -0.094 4.645 4.740 -0.000 0.000 0.184 216 N C 0.561 176.247 175.510 0.294 0.000 1.016 216 N CA 0.388 53.572 53.050 0.223 0.000 0.872 216 N CB -0.201 38.374 38.487 0.147 0.000 0.973 216 N HN 0.215 nan 8.380 nan 0.000 0.433 217 R N 0.940 121.535 120.500 0.158 0.000 2.570 217 R HA 0.020 4.360 4.340 -0.000 0.000 0.277 217 R C -1.461 174.844 176.300 0.009 0.000 1.039 217 R CA -1.166 54.969 56.100 0.058 0.000 1.065 217 R CB -0.269 30.064 30.300 0.056 0.000 0.964 217 R HN 0.273 nan 8.270 nan 0.000 0.428 218 P HA -0.126 nan 4.420 nan 0.000 0.216 218 P C 0.818 178.082 177.300 -0.061 0.000 1.153 218 P CA 1.462 64.319 63.100 -0.405 0.000 0.848 218 P CB 0.449 31.886 31.700 -0.440 0.000 0.787 219 R N -1.350 119.139 120.500 -0.018 0.000 2.610 219 R HA 0.205 4.545 4.340 -0.000 0.000 0.171 219 R C 0.599 176.925 176.300 0.043 0.000 0.892 219 R CA -0.083 56.040 56.100 0.039 0.000 1.086 219 R CB 0.646 30.953 30.300 0.012 0.000 1.320 219 R HN -0.103 nan 8.270 nan 0.000 0.582 220 R N 1.057 121.574 120.500 0.028 0.000 2.235 220 R HA 0.311 4.651 4.340 -0.000 0.000 0.338 220 R C 0.428 176.786 176.300 0.096 0.000 1.087 220 R CA 0.167 56.298 56.100 0.052 0.000 0.948 220 R CB 1.610 31.935 30.300 0.042 0.000 1.099 220 R HN 0.330 nan 8.270 nan 0.000 0.483 221 A N 4.452 127.347 122.820 0.125 0.000 1.930 221 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 221 A C 0.650 178.347 177.584 0.190 0.000 1.175 221 A CA 0.597 52.722 52.037 0.146 0.000 0.627 221 A CB -0.170 18.916 19.000 0.144 0.000 0.815 221 A HN 0.637 nan 8.150 nan 0.000 0.443 222 F N 0.766 120.776 119.950 0.100 0.000 2.578 222 F HA 0.360 4.887 4.527 -0.000 0.000 0.381 222 F C 0.694 176.553 175.800 0.100 0.000 1.069 222 F CA 0.441 58.514 58.000 0.121 0.000 1.231 222 F CB 0.242 39.304 39.000 0.104 0.000 1.086 222 F HN 0.212 nan 8.300 nan 0.000 0.564 223 R N 6.005 126.233 120.500 -0.453 0.000 2.522 223 R HA 0.368 4.708 4.340 -0.000 0.000 0.283 223 R C -1.120 174.946 176.300 -0.391 0.000 1.074 223 R CA -0.806 55.146 56.100 -0.248 0.000 0.925 223 R CB 1.121 31.371 30.300 -0.083 0.000 1.205 223 R HN 0.729 nan 8.270 nan 0.000 0.436 224 R N 3.938 124.311 120.500 -0.212 0.000 2.410 224 R HA 0.408 4.748 4.340 -0.000 0.000 0.288 224 R C -0.270 175.995 176.300 -0.059 0.000 1.051 224 R CA -0.263 55.760 56.100 -0.128 0.000 1.021 224 R CB 1.010 31.321 30.300 0.018 0.000 1.032 224 R HN 0.465 nan 8.270 nan 0.000 0.481 225 I N 2.848 123.391 120.570 -0.044 0.000 2.390 225 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 225 I C 0.138 176.252 176.117 -0.004 0.000 1.016 225 I CA -0.286 61.001 61.300 -0.023 0.000 1.151 225 I CB 1.576 39.557 38.000 -0.032 0.000 1.293 225 I HN 0.728 nan 8.210 nan 0.000 0.458 226 T N 1.392 115.948 114.554 0.004 0.000 2.804 226 T HA 0.816 5.166 4.350 -0.000 0.000 0.290 226 T C 0.539 175.244 174.700 0.009 0.000 1.099 226 T CA -0.104 62.003 62.100 0.011 0.000 1.011 226 T CB 1.610 70.492 68.868 0.022 0.000 1.291 226 T HN 0.865 nan 8.240 nan 0.000 0.523 227 G N 1.552 110.358 108.800 0.011 0.000 2.614 227 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.303 227 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.303 227 G C 1.279 176.181 174.900 0.004 0.000 1.270 227 G CA 2.137 47.242 45.100 0.008 0.000 0.988 227 G HN 2.034 nan 8.290 nan 0.000 0.551 228 S N 0.260 115.962 115.700 0.004 0.000 2.365 228 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 228 S C 2.767 177.367 174.600 0.000 0.000 1.039 228 S CA 3.002 61.203 58.200 0.002 0.000 1.033 228 S CB -1.040 62.162 63.200 0.003 0.000 0.887 228 S HN 2.095 nan 8.310 nan 0.000 0.447 229 A N 2.131 124.951 122.820 0.001 0.000 1.892 229 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 229 A C 2.274 179.855 177.584 -0.006 0.000 1.188 229 A CA 1.859 53.895 52.037 -0.001 0.000 0.631 229 A CB -0.977 18.023 19.000 0.001 0.000 0.822 229 A HN 0.531 nan 8.150 nan 0.000 0.447 230 L N -0.572 120.647 121.223 -0.006 0.000 2.056 230 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 230 L C 2.406 179.269 176.870 -0.011 0.000 1.078 230 L CA 2.758 57.592 54.840 -0.010 0.000 0.749 230 L CB -0.988 41.068 42.059 -0.005 0.000 0.901 230 L HN 0.483 nan 8.230 nan 0.000 0.433 231 Q N 0.274 120.070 119.800 -0.006 0.000 2.029 231 Q HA -0.253 4.087 4.340 -0.000 0.000 0.209 231 Q C 2.238 178.232 176.000 -0.009 0.000 0.999 231 Q CA 2.727 58.526 55.803 -0.007 0.000 0.857 231 Q CB -0.864 27.872 28.738 -0.003 0.000 0.926 231 Q HN 0.613 nan 8.270 nan 0.000 0.415 232 A N -0.414 122.401 122.820 -0.008 0.000 1.954 232 A HA -0.172 4.148 4.320 -0.000 0.000 0.222 232 A C 0.845 178.420 177.584 -0.014 0.000 1.199 232 A CA 1.667 53.699 52.037 -0.009 0.000 0.657 232 A CB -0.840 18.155 19.000 -0.007 0.000 0.823 232 A HN 0.359 nan 8.150 nan 0.000 0.463 233 L N 0.000 121.211 121.223 -0.020 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 233 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502