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 3m1a_1_E DATA FIRST_RESID 4 DATA SEQUENCE SAKVWLVTGA SSGFGRAIAE AAVAAGDTVI GTARRTEALD DLVAAYPDRA DATA SEQUENCE EAISLDVTDG ERIDVVAADV LARYGRVDVL VNNAGRTQVG AFEETTEREL DATA SEQUENCE RDLFELHVFG PARLTRALLP QXRERGSGSV VNISSFGGQL SFAGFSAYSA DATA SEQUENCE TKAALEQLSE GLADEVAPFG IKVLIVEPGA FRTNLFGKGA AYFSEENPAY DATA SEQUENCE AEKVGPTRQL VQXXXXSQPG DPAKAAAAIR LALDTEKTPL RLALGGDAVD DATA SEQUENCE FLTGHLDSVR AELTEWEKVS RGTDF 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.628 174.600 0.047 0.000 1.055 4 S CA 0.000 58.222 58.200 0.036 0.000 1.107 4 S CB 0.000 63.219 63.200 0.031 0.000 0.593 5 A N 4.065 126.917 122.820 0.053 0.000 2.354 5 A HA 0.650 4.971 4.320 0.001 0.000 0.269 5 A C 0.034 177.672 177.584 0.091 0.000 1.109 5 A CA -0.185 51.893 52.037 0.068 0.000 0.800 5 A CB 0.325 19.360 19.000 0.058 0.000 1.045 5 A HN 0.695 nan 8.150 nan 0.000 0.489 6 K N 0.844 121.325 120.400 0.136 0.000 2.118 6 K HA 0.473 4.793 4.320 0.001 0.000 0.264 6 K C -0.819 175.902 176.600 0.202 0.000 1.000 6 K CA -0.482 55.895 56.287 0.149 0.000 0.929 6 K CB 1.540 34.140 32.500 0.167 0.000 1.021 6 K HN 0.399 nan 8.250 nan 0.000 0.463 7 V N 2.900 122.874 119.914 0.099 0.000 2.385 7 V HA 0.135 4.255 4.120 0.001 0.000 0.269 7 V C -0.912 175.203 176.094 0.035 0.000 1.043 7 V CA -0.546 61.788 62.300 0.057 0.000 0.906 7 V CB -0.131 31.677 31.823 -0.024 0.000 0.995 7 V HN 0.600 nan 8.190 nan 0.000 0.467 8 W N 5.337 126.548 121.300 -0.148 0.000 2.429 8 W HA 0.559 5.220 4.660 0.001 0.000 0.314 8 W C -0.333 176.083 176.519 -0.172 0.000 1.062 8 W CA -0.763 56.497 57.345 -0.142 0.000 1.211 8 W CB 1.337 30.720 29.460 -0.129 0.000 1.305 8 W HN 0.272 nan 8.180 nan 0.000 0.476 9 L N 5.825 127.044 121.223 -0.007 0.000 2.280 9 L HA 0.628 4.969 4.340 0.001 0.000 0.287 9 L C -1.176 175.690 176.870 -0.007 0.000 1.023 9 L CA -0.745 54.071 54.840 -0.041 0.000 0.819 9 L CB 0.990 42.996 42.059 -0.088 0.000 1.212 9 L HN 0.163 nan 8.230 nan 0.000 0.420 10 V N 4.303 124.221 119.914 0.007 0.000 2.376 10 V HA 0.351 4.472 4.120 0.001 0.000 0.287 10 V C 0.583 176.664 176.094 -0.021 0.000 1.015 10 V CA -0.638 61.663 62.300 0.002 0.000 0.834 10 V CB 1.750 33.584 31.823 0.017 0.000 1.001 10 V HN 0.880 nan 8.190 nan 0.000 0.428 11 T N 0.843 115.377 114.554 -0.033 0.000 2.882 11 T HA 0.527 4.877 4.350 0.001 0.000 0.287 11 T C 1.113 175.800 174.700 -0.022 0.000 1.014 11 T CA 0.344 62.429 62.100 -0.025 0.000 1.049 11 T CB 1.366 70.218 68.868 -0.026 0.000 1.001 11 T HN 1.924 nan 8.240 nan 0.000 0.525 12 G N 0.589 109.387 108.800 -0.004 0.000 2.390 12 G HA2 -0.068 3.892 3.960 0.001 0.000 0.299 12 G HA3 -0.068 3.892 3.960 0.001 0.000 0.299 12 G C 0.798 175.704 174.900 0.008 0.000 1.002 12 G CA 0.165 45.271 45.100 0.010 0.000 0.979 12 G HN 1.530 nan 8.290 nan 0.000 0.513 13 A N -0.490 122.333 122.820 0.006 0.000 2.238 13 A HA 0.449 4.770 4.320 0.001 0.000 0.208 13 A C 2.314 179.918 177.584 0.033 0.000 1.177 13 A CA 1.815 53.855 52.037 0.006 0.000 0.804 13 A CB -0.128 18.872 19.000 -0.001 0.000 0.823 13 A HN 1.154 nan 8.150 nan 0.000 0.482 14 S N -0.357 115.369 115.700 0.043 0.000 2.436 14 S HA 0.050 4.521 4.470 0.001 0.000 0.228 14 S C 0.939 175.589 174.600 0.084 0.000 1.014 14 S CA 1.109 59.344 58.200 0.059 0.000 0.950 14 S CB -0.264 62.967 63.200 0.052 0.000 0.784 14 S HN 0.972 nan 8.310 nan 0.000 0.504 15 S N -1.967 113.787 115.700 0.090 0.000 2.625 15 S HA 0.672 5.143 4.470 0.001 0.000 0.271 15 S C 0.639 175.318 174.600 0.131 0.000 1.161 15 S CA -0.147 58.128 58.200 0.125 0.000 0.820 15 S CB 0.735 64.003 63.200 0.113 0.000 1.137 15 S HN 1.044 nan 8.310 nan 0.000 0.470 16 G N 1.572 110.483 108.800 0.184 0.000 2.634 16 G HA2 -0.355 3.605 3.960 0.001 0.000 0.309 16 G HA3 -0.355 3.605 3.960 0.001 0.000 0.309 16 G C 0.613 175.559 174.900 0.077 0.000 1.265 16 G CA 0.875 46.074 45.100 0.165 0.000 0.998 16 G HN 1.199 nan 8.290 nan 0.000 0.551 17 F N 3.098 122.969 119.950 -0.131 0.000 2.126 17 F HA -0.008 4.519 4.527 0.001 0.000 0.299 17 F C 2.886 178.558 175.800 -0.213 0.000 1.096 17 F CA 2.379 60.241 58.000 -0.231 0.000 1.255 17 F CB -1.127 37.743 39.000 -0.216 0.000 0.997 17 F HN 0.520 nan 8.300 nan 0.000 0.479 18 G N -0.512 108.282 108.800 -0.010 0.000 2.422 18 G HA2 -0.321 3.639 3.960 0.001 0.000 0.218 18 G HA3 -0.321 3.639 3.960 0.001 0.000 0.218 18 G C 1.786 176.635 174.900 -0.085 0.000 1.146 18 G CA 0.920 45.962 45.100 -0.096 0.000 0.769 18 G HN 0.272 nan 8.290 nan 0.000 0.547 19 R N 1.305 121.781 120.500 -0.041 0.000 2.066 19 R HA 0.192 4.532 4.340 0.001 0.000 0.232 19 R C 2.735 178.958 176.300 -0.130 0.000 1.131 19 R CA 1.822 57.918 56.100 -0.007 0.000 0.955 19 R CB -1.147 29.237 30.300 0.140 0.000 0.851 19 R HN 0.200 nan 8.270 nan 0.000 0.432 20 A N 0.722 123.276 122.820 -0.444 0.000 1.892 20 A HA -0.165 4.156 4.320 0.001 0.000 0.218 20 A C 2.369 179.773 177.584 -0.301 0.000 1.188 20 A CA 1.988 53.613 52.037 -0.687 0.000 0.631 20 A CB -0.742 17.726 19.000 -0.887 0.000 0.822 20 A HN 0.398 nan 8.150 nan 0.000 0.447 21 I N -0.470 119.949 120.570 -0.251 0.000 2.252 21 I HA -0.243 3.927 4.170 0.001 0.000 0.245 21 I C 2.956 178.893 176.117 -0.300 0.000 1.102 21 I CA 1.021 62.160 61.300 -0.269 0.000 1.385 21 I CB -0.302 37.531 38.000 -0.279 0.000 1.064 21 I HN 0.351 nan 8.210 nan 0.000 0.414 22 A N 0.264 122.960 122.820 -0.206 0.000 1.902 22 A HA -0.225 4.095 4.320 0.001 0.000 0.217 22 A C 2.242 179.692 177.584 -0.225 0.000 1.181 22 A CA 1.678 53.599 52.037 -0.192 0.000 0.623 22 A CB -0.566 18.379 19.000 -0.092 0.000 0.818 22 A HN 0.431 nan 8.150 nan 0.000 0.443 23 E N -0.420 119.691 120.200 -0.148 0.000 2.077 23 E HA -0.111 4.240 4.350 0.001 0.000 0.193 23 E C 2.306 178.796 176.600 -0.183 0.000 0.989 23 E CA 0.912 57.246 56.400 -0.109 0.000 0.800 23 E CB -0.258 29.476 29.700 0.057 0.000 0.746 23 E HN 0.616 nan 8.360 nan 0.000 0.452 24 A N 1.312 124.005 122.820 -0.211 0.000 1.969 24 A HA -0.063 4.257 4.320 0.001 0.000 0.218 24 A C 2.324 179.690 177.584 -0.363 0.000 1.169 24 A CA 1.501 53.401 52.037 -0.229 0.000 0.635 24 A CB -0.405 18.471 19.000 -0.207 0.000 0.810 24 A HN 0.285 nan 8.150 nan 0.000 0.445 25 A N 0.039 122.530 122.820 -0.549 0.000 1.898 25 A HA 0.024 4.345 4.320 0.001 0.000 0.216 25 A C 2.331 179.625 177.584 -0.483 0.000 1.181 25 A CA 2.007 53.600 52.037 -0.741 0.000 0.620 25 A CB -1.205 17.070 19.000 -1.208 0.000 0.819 25 A HN 1.125 nan 8.150 nan 0.000 0.442 26 V N -2.305 117.342 119.914 -0.445 0.000 2.427 26 V HA -0.053 4.067 4.120 0.001 0.000 0.248 26 V C 2.486 178.310 176.094 -0.451 0.000 1.051 26 V CA 1.884 63.874 62.300 -0.516 0.000 1.048 26 V CB -1.446 29.878 31.823 -0.832 0.000 0.666 26 V HN 0.491 nan 8.190 nan 0.000 0.456 27 A N 0.637 123.261 122.820 -0.327 0.000 2.015 27 A HA 0.252 4.573 4.320 0.001 0.000 0.219 27 A C 2.299 179.817 177.584 -0.111 0.000 1.163 27 A CA 1.718 53.664 52.037 -0.151 0.000 0.646 27 A CB -0.827 18.130 19.000 -0.072 0.000 0.806 27 A HN 1.054 nan 8.150 nan 0.000 0.448 28 A N -1.859 120.866 122.820 -0.159 0.000 2.238 28 A HA 0.414 4.735 4.320 0.001 0.000 0.208 28 A C 1.758 179.292 177.584 -0.084 0.000 1.177 28 A CA 1.171 53.141 52.037 -0.112 0.000 0.804 28 A CB -0.862 18.053 19.000 -0.141 0.000 0.823 28 A HN 1.805 nan 8.150 nan 0.000 0.482 29 G N -0.619 108.120 108.800 -0.102 0.000 2.175 29 G HA2 -0.208 3.752 3.960 0.001 0.000 0.244 29 G HA3 -0.208 3.752 3.960 0.001 0.000 0.244 29 G C -0.132 174.734 174.900 -0.057 0.000 0.982 29 G CA 0.196 45.261 45.100 -0.057 0.000 0.641 29 G HN 0.488 nan 8.290 nan 0.000 0.527 30 D N 0.517 120.852 120.400 -0.108 0.000 2.384 30 D HA 0.494 5.134 4.640 0.001 0.000 0.244 30 D C 0.542 176.803 176.300 -0.065 0.000 1.251 30 D CA 0.597 54.559 54.000 -0.065 0.000 0.961 30 D CB 0.588 41.315 40.800 -0.122 0.000 1.116 30 D HN 0.061 nan 8.370 nan 0.000 0.484 31 T N 0.360 114.925 114.554 0.018 0.000 2.794 31 T HA 0.469 4.820 4.350 0.001 0.000 0.280 31 T C -0.291 174.407 174.700 -0.003 0.000 0.987 31 T CA -0.595 61.519 62.100 0.024 0.000 0.993 31 T CB 1.090 70.017 68.868 0.099 0.000 0.939 31 T HN -0.003 nan 8.240 nan 0.000 0.449 32 V N 4.546 124.430 119.914 -0.050 0.000 2.588 32 V HA 0.537 4.657 4.120 0.001 0.000 0.304 32 V C -0.652 175.389 176.094 -0.089 0.000 1.042 32 V CA -0.917 61.347 62.300 -0.060 0.000 0.877 32 V CB 1.682 33.444 31.823 -0.103 0.000 0.996 32 V HN 0.748 nan 8.190 nan 0.000 0.425 33 I N 3.752 124.248 120.570 -0.123 0.000 2.354 33 I HA 0.624 4.794 4.170 0.001 0.000 0.286 33 I C 0.821 176.911 176.117 -0.045 0.000 1.007 33 I CA 0.216 61.451 61.300 -0.109 0.000 1.167 33 I CB 1.619 39.498 38.000 -0.202 0.000 1.320 33 I HN 0.713 nan 8.210 nan 0.000 0.458 34 G N 3.630 112.420 108.800 -0.017 0.000 2.332 34 G HA2 0.607 4.568 3.960 0.001 0.000 0.310 34 G HA3 0.607 4.568 3.960 0.001 0.000 0.310 34 G C -0.310 174.592 174.900 0.003 0.000 1.123 34 G CA -0.354 44.742 45.100 -0.005 0.000 0.873 34 G HN 0.523 nan 8.290 nan 0.000 0.460 35 T N -1.178 113.376 114.554 0.001 0.000 2.885 35 T HA 0.840 5.191 4.350 0.001 0.000 0.285 35 T C -0.270 174.436 174.700 0.011 0.000 1.019 35 T CA -0.294 61.810 62.100 0.007 0.000 1.010 35 T CB 2.100 70.968 68.868 0.000 0.000 1.022 35 T HN 1.647 nan 8.240 nan 0.000 0.466 36 A N 1.161 123.991 122.820 0.017 0.000 2.608 36 A HA 0.835 5.155 4.320 0.001 0.000 0.292 36 A C 1.107 178.704 177.584 0.022 0.000 1.066 36 A CA -0.294 51.756 52.037 0.022 0.000 0.676 36 A CB 0.301 19.319 19.000 0.029 0.000 1.277 36 A HN 1.334 nan 8.150 nan 0.000 0.413 37 R N 0.482 120.995 120.500 0.022 0.000 2.081 37 R HA 0.041 4.382 4.340 0.001 0.000 0.235 37 R C 0.916 177.229 176.300 0.023 0.000 1.131 37 R CA 2.054 58.166 56.100 0.020 0.000 0.960 37 R CB -0.568 29.744 30.300 0.020 0.000 0.856 37 R HN 0.792 nan 8.270 nan 0.000 0.436 38 R N -0.213 120.303 120.500 0.027 0.000 2.599 38 R HA 0.313 4.653 4.340 0.001 0.000 0.295 38 R C 0.578 176.897 176.300 0.031 0.000 0.963 38 R CA 0.173 56.290 56.100 0.028 0.000 0.883 38 R CB 1.919 32.236 30.300 0.029 0.000 1.171 38 R HN 0.369 nan 8.270 nan 0.000 0.450 39 T N -2.641 111.932 114.554 0.031 0.000 3.100 39 T HA -0.066 4.284 4.350 0.001 0.000 0.253 39 T C 1.377 176.100 174.700 0.038 0.000 1.118 39 T CA 0.198 62.319 62.100 0.035 0.000 1.058 39 T CB 0.108 68.997 68.868 0.034 0.000 0.953 39 T HN 0.710 nan 8.240 nan 0.000 0.515 40 E N 2.073 122.294 120.200 0.035 0.000 2.114 40 E HA -0.259 4.091 4.350 0.001 0.000 0.199 40 E C 2.244 178.868 176.600 0.041 0.000 1.008 40 E CA 1.537 57.958 56.400 0.035 0.000 0.810 40 E CB -0.521 29.198 29.700 0.032 0.000 0.739 40 E HN 0.648 nan 8.360 nan 0.000 0.456 41 A N 0.538 123.386 122.820 0.046 0.000 2.121 41 A HA -0.038 4.283 4.320 0.001 0.000 0.218 41 A C 2.040 179.661 177.584 0.060 0.000 1.154 41 A CA 0.709 52.778 52.037 0.054 0.000 0.679 41 A CB -0.250 18.788 19.000 0.063 0.000 0.795 41 A HN 0.338 nan 8.150 nan 0.000 0.458 42 L N -0.725 120.532 121.223 0.057 0.000 2.592 42 L HA 0.023 4.363 4.340 0.001 0.000 0.227 42 L C 1.159 178.066 176.870 0.062 0.000 1.127 42 L CA -0.068 54.809 54.840 0.062 0.000 0.884 42 L CB -0.135 41.956 42.059 0.054 0.000 1.065 42 L HN 0.177 nan 8.230 nan 0.000 0.457 43 D N 0.975 121.407 120.400 0.052 0.000 2.123 43 D HA -0.209 4.431 4.640 0.001 0.000 0.196 43 D C 1.665 177.995 176.300 0.050 0.000 0.992 43 D CA 1.706 55.733 54.000 0.046 0.000 0.833 43 D CB -0.035 40.786 40.800 0.036 0.000 0.954 43 D HN 0.477 nan 8.370 nan 0.000 0.455 44 D N 0.315 120.746 120.400 0.052 0.000 2.117 44 D HA -0.135 4.505 4.640 0.001 0.000 0.198 44 D C 2.133 178.480 176.300 0.077 0.000 0.982 44 D CA 0.287 54.316 54.000 0.049 0.000 0.828 44 D CB -0.827 39.999 40.800 0.043 0.000 0.967 44 D HN 0.179 nan 8.370 nan 0.000 0.464 45 L N 0.658 121.949 121.223 0.113 0.000 2.017 45 L HA -0.103 4.237 4.340 0.001 0.000 0.208 45 L C 2.361 179.353 176.870 0.203 0.000 1.073 45 L CA 1.290 56.243 54.840 0.189 0.000 0.745 45 L CB -0.472 41.673 42.059 0.143 0.000 0.894 45 L HN -0.036 nan 8.230 nan 0.000 0.432 46 V N -0.031 119.959 119.914 0.126 0.000 2.295 46 V HA -0.299 3.821 4.120 0.001 0.000 0.246 46 V C 2.754 178.903 176.094 0.091 0.000 1.049 46 V CA 1.739 64.105 62.300 0.110 0.000 1.024 46 V CB -1.257 30.614 31.823 0.079 0.000 0.648 46 V HN 0.609 nan 8.190 nan 0.000 0.447 47 A N -0.319 122.536 122.820 0.058 0.000 1.930 47 A HA -0.022 4.299 4.320 0.001 0.000 0.217 47 A C 2.356 179.929 177.584 -0.019 0.000 1.175 47 A CA 1.840 53.890 52.037 0.021 0.000 0.627 47 A CB -0.636 18.370 19.000 0.011 0.000 0.815 47 A HN 0.564 nan 8.150 nan 0.000 0.443 48 A N -1.905 120.890 122.820 -0.042 0.000 1.968 48 A HA 0.133 4.453 4.320 0.001 0.000 0.217 48 A C 0.689 178.023 177.584 -0.416 0.000 1.169 48 A CA 0.800 52.695 52.037 -0.236 0.000 0.638 48 A CB -0.332 18.502 19.000 -0.277 0.000 0.812 48 A HN 0.535 nan 8.150 nan 0.000 0.446 49 Y N -1.178 119.132 120.300 0.017 0.000 2.562 49 Y HA 0.321 4.872 4.550 0.001 0.000 0.363 49 Y C -2.033 173.882 175.900 0.026 0.000 0.991 49 Y CA -2.134 55.977 58.100 0.018 0.000 1.121 49 Y CB 0.837 39.305 38.460 0.015 0.000 1.159 49 Y HN 0.199 nan 8.280 nan 0.000 0.651 50 P HA -0.089 nan 4.420 nan 0.000 0.225 50 P C 0.567 177.924 177.300 0.096 0.000 1.148 50 P CA 1.476 64.629 63.100 0.087 0.000 0.779 50 P CB 0.536 32.263 31.700 0.046 0.000 0.780 51 D N -1.552 118.915 120.400 0.111 0.000 2.389 51 D HA 0.112 4.753 4.640 0.001 0.000 0.206 51 D C 1.609 177.982 176.300 0.122 0.000 1.055 51 D CA 0.357 54.416 54.000 0.098 0.000 0.856 51 D CB 0.246 41.091 40.800 0.076 0.000 0.957 51 D HN 0.197 nan 8.370 nan 0.000 0.509 52 R N -0.207 120.378 120.500 0.141 0.000 2.487 52 R HA 0.428 4.769 4.340 0.001 0.000 0.272 52 R C 0.086 176.431 176.300 0.074 0.000 0.928 52 R CA -0.048 56.115 56.100 0.106 0.000 1.077 52 R CB 1.767 32.100 30.300 0.056 0.000 1.265 52 R HN -0.093 nan 8.270 nan 0.000 0.537 53 A N 1.546 124.432 122.820 0.109 0.000 2.356 53 A HA 0.509 4.830 4.320 0.001 0.000 0.310 53 A C -1.182 176.467 177.584 0.107 0.000 1.075 53 A CA -0.476 51.608 52.037 0.079 0.000 0.746 53 A CB 1.599 20.646 19.000 0.078 0.000 1.221 53 A HN 0.117 nan 8.150 nan 0.000 0.443 54 E N 1.497 121.752 120.200 0.091 0.000 2.314 54 E HA 0.669 5.019 4.350 0.001 0.000 0.272 54 E C -1.055 175.584 176.600 0.065 0.000 0.884 54 E CA -0.777 55.685 56.400 0.104 0.000 0.753 54 E CB 2.073 31.880 29.700 0.179 0.000 1.213 54 E HN 0.928 nan 8.360 nan 0.000 0.432 55 A N 5.122 127.980 122.820 0.062 0.000 2.303 55 A HA 0.639 4.959 4.320 0.001 0.000 0.320 55 A C -0.793 176.819 177.584 0.046 0.000 1.192 55 A CA -0.585 51.480 52.037 0.046 0.000 0.821 55 A CB 0.398 19.425 19.000 0.046 0.000 1.188 55 A HN 0.585 nan 8.150 nan 0.000 0.492 56 I N 1.532 122.124 120.570 0.037 0.000 2.465 56 I HA 0.272 4.443 4.170 0.001 0.000 0.291 56 I C 0.561 176.694 176.117 0.027 0.000 1.014 56 I CA -0.577 60.744 61.300 0.036 0.000 1.093 56 I CB 2.212 40.235 38.000 0.038 0.000 1.267 56 I HN 0.591 nan 8.210 nan 0.000 0.431 57 S N 6.382 122.098 115.700 0.026 0.000 2.488 57 S HA 0.459 4.929 4.470 0.001 0.000 0.278 57 S C -0.753 173.858 174.600 0.017 0.000 1.259 57 S CA -0.180 58.033 58.200 0.022 0.000 1.061 57 S CB 0.031 63.244 63.200 0.021 0.000 0.910 57 S HN 0.406 nan 8.310 nan 0.000 0.491 58 L N 5.327 126.559 121.223 0.015 0.000 2.580 58 L HA 0.510 4.851 4.340 0.001 0.000 0.266 58 L C -1.505 175.371 176.870 0.010 0.000 0.955 58 L CA -0.360 54.487 54.840 0.011 0.000 0.886 58 L CB 2.106 44.170 42.059 0.008 0.000 1.263 58 L HN 0.573 nan 8.230 nan 0.000 0.406 59 D N 3.442 123.847 120.400 0.008 0.000 2.359 59 D HA 0.213 4.853 4.640 0.001 0.000 0.230 59 D C 1.129 177.432 176.300 0.006 0.000 1.118 59 D CA -0.061 53.943 54.000 0.007 0.000 0.844 59 D CB 1.726 42.529 40.800 0.005 0.000 1.059 59 D HN 0.474 nan 8.370 nan 0.000 0.493 60 V N 1.929 121.847 119.914 0.007 0.000 3.305 60 V HA -0.038 4.082 4.120 0.001 0.000 0.269 60 V C 1.590 177.695 176.094 0.018 0.000 1.157 60 V CA 1.008 63.314 62.300 0.011 0.000 1.157 60 V CB -0.755 31.073 31.823 0.009 0.000 0.772 60 V HN 0.437 nan 8.190 nan 0.000 0.498 61 T N 0.487 115.047 114.554 0.011 0.000 3.085 61 T HA -0.005 4.345 4.350 0.001 0.000 0.263 61 T C 0.680 175.384 174.700 0.007 0.000 1.127 61 T CA 1.301 63.408 62.100 0.013 0.000 1.103 61 T CB -0.325 68.542 68.868 -0.003 0.000 0.921 61 T HN 0.684 nan 8.240 nan 0.000 0.510 62 D N 0.567 120.970 120.400 0.004 0.000 2.454 62 D HA 0.354 4.994 4.640 0.001 0.000 0.225 62 D C 1.297 177.597 176.300 -0.000 0.000 1.081 62 D CA -0.451 53.548 54.000 -0.002 0.000 0.864 62 D CB 0.933 41.732 40.800 -0.002 0.000 1.040 62 D HN 0.134 nan 8.370 nan 0.000 0.517 63 G N 3.239 112.036 108.800 -0.005 0.000 2.422 63 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 63 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 63 G C 1.318 176.215 174.900 -0.005 0.000 1.146 63 G CA 0.454 45.551 45.100 -0.004 0.000 0.769 63 G HN 0.434 nan 8.290 nan 0.000 0.547 64 E N 0.052 120.246 120.200 -0.009 0.000 2.077 64 E HA -0.077 4.273 4.350 0.001 0.000 0.193 64 E C 2.499 179.097 176.600 -0.003 0.000 0.989 64 E CA 0.867 57.262 56.400 -0.008 0.000 0.800 64 E CB -0.180 29.515 29.700 -0.009 0.000 0.746 64 E HN 0.311 nan 8.360 nan 0.000 0.452 65 R N 0.396 120.895 120.500 -0.001 0.000 2.081 65 R HA -0.016 4.325 4.340 0.001 0.000 0.235 65 R C 2.145 178.447 176.300 0.004 0.000 1.131 65 R CA 1.190 57.291 56.100 0.002 0.000 0.960 65 R CB -0.608 29.694 30.300 0.003 0.000 0.856 65 R HN 0.222 nan 8.270 nan 0.000 0.436 66 I N 0.716 121.287 120.570 0.003 0.000 2.118 66 I HA -0.342 3.828 4.170 0.001 0.000 0.241 66 I C 1.531 177.648 176.117 0.001 0.000 1.070 66 I CA 1.831 63.133 61.300 0.002 0.000 1.327 66 I CB -0.459 37.543 38.000 0.005 0.000 1.034 66 I HN 0.240 nan 8.210 nan 0.000 0.405 67 D N 0.425 120.825 120.400 -0.000 0.000 2.104 67 D HA -0.143 4.498 4.640 0.001 0.000 0.194 67 D C 2.308 178.609 176.300 0.002 0.000 0.994 67 D CA 1.153 55.153 54.000 -0.001 0.000 0.830 67 D CB -0.421 40.377 40.800 -0.003 0.000 0.959 67 D HN 0.141 nan 8.370 nan 0.000 0.452 68 V N 0.463 120.379 119.914 0.004 0.000 2.295 68 V HA -0.199 3.922 4.120 0.001 0.000 0.246 68 V C 2.615 178.717 176.094 0.013 0.000 1.049 68 V CA 1.061 63.365 62.300 0.007 0.000 1.024 68 V CB -0.463 31.364 31.823 0.007 0.000 0.648 68 V HN 0.065 nan 8.190 nan 0.000 0.447 69 V N 0.231 120.153 119.914 0.013 0.000 2.307 69 V HA -0.238 3.882 4.120 0.001 0.000 0.245 69 V C 2.729 178.834 176.094 0.017 0.000 1.045 69 V CA 1.951 64.262 62.300 0.018 0.000 1.024 69 V CB -1.143 30.688 31.823 0.013 0.000 0.651 69 V HN 0.551 nan 8.190 nan 0.000 0.449 70 A N 0.179 123.003 122.820 0.007 0.000 1.892 70 A HA -0.216 4.104 4.320 0.001 0.000 0.218 70 A C 2.441 180.032 177.584 0.012 0.000 1.188 70 A CA 2.468 54.507 52.037 0.002 0.000 0.631 70 A CB -0.950 18.046 19.000 -0.007 0.000 0.822 70 A HN 0.597 nan 8.150 nan 0.000 0.447 71 A N -0.296 122.532 122.820 0.012 0.000 1.902 71 A HA -0.209 4.112 4.320 0.001 0.000 0.217 71 A C 1.869 179.471 177.584 0.030 0.000 1.181 71 A CA 2.272 54.318 52.037 0.015 0.000 0.623 71 A CB -0.692 18.314 19.000 0.009 0.000 0.818 71 A HN 0.570 nan 8.150 nan 0.000 0.443 72 D N -0.459 119.963 120.400 0.037 0.000 2.117 72 D HA -0.111 4.529 4.640 0.001 0.000 0.198 72 D C 1.806 178.164 176.300 0.097 0.000 0.982 72 D CA 1.588 55.620 54.000 0.053 0.000 0.828 72 D CB -0.144 40.687 40.800 0.051 0.000 0.967 72 D HN 0.151 nan 8.370 nan 0.000 0.464 73 V N 0.582 120.565 119.914 0.115 0.000 2.358 73 V HA -0.180 3.940 4.120 0.001 0.000 0.246 73 V C 2.692 178.905 176.094 0.198 0.000 1.047 73 V CA 1.117 63.537 62.300 0.201 0.000 1.035 73 V CB -0.472 31.392 31.823 0.068 0.000 0.658 73 V HN 0.313 nan 8.190 nan 0.000 0.452 74 L N 0.014 121.294 121.223 0.095 0.000 2.083 74 L HA -0.137 4.203 4.340 0.001 0.000 0.209 74 L C 2.669 179.579 176.870 0.066 0.000 1.083 74 L CA 1.533 56.415 54.840 0.070 0.000 0.752 74 L CB -0.698 41.378 42.059 0.028 0.000 0.899 74 L HN 0.382 nan 8.230 nan 0.000 0.433 75 A N -0.190 122.662 122.820 0.053 0.000 1.929 75 A HA -0.122 4.198 4.320 0.001 0.000 0.216 75 A C 2.371 179.961 177.584 0.010 0.000 1.176 75 A CA 1.055 53.107 52.037 0.026 0.000 0.628 75 A CB -0.246 18.763 19.000 0.014 0.000 0.816 75 A HN 0.306 nan 8.150 nan 0.000 0.444 76 R N -2.452 118.057 120.500 0.016 0.000 2.112 76 R HA 0.071 4.411 4.340 0.001 0.000 0.216 76 R C 1.513 177.684 176.300 -0.215 0.000 1.080 76 R CA 1.152 57.185 56.100 -0.111 0.000 0.996 76 R CB -0.171 30.028 30.300 -0.167 0.000 0.902 76 R HN 0.645 nan 8.270 nan 0.000 0.449 77 Y N -1.005 119.298 120.300 0.005 0.000 2.509 77 Y HA 0.206 4.757 4.550 0.001 0.000 0.270 77 Y C 1.765 177.666 175.900 0.002 0.000 1.103 77 Y CA 0.660 58.764 58.100 0.007 0.000 1.278 77 Y CB 0.773 39.240 38.460 0.011 0.000 1.087 77 Y HN 0.288 nan 8.280 nan 0.000 0.542 78 G N 0.890 109.765 108.800 0.126 0.000 2.268 78 G HA2 -0.285 3.675 3.960 0.001 0.000 0.240 78 G HA3 -0.285 3.675 3.960 0.001 0.000 0.240 78 G C 0.367 175.301 174.900 0.056 0.000 1.010 78 G CA 0.297 45.437 45.100 0.066 0.000 0.618 78 G HN 0.488 nan 8.290 nan 0.000 0.516 79 R N -2.060 118.486 120.500 0.077 0.000 2.728 79 R HA 0.650 4.990 4.340 0.001 0.000 0.274 79 R C -2.009 174.296 176.300 0.008 0.000 1.032 79 R CA -0.736 55.381 56.100 0.029 0.000 0.866 79 R CB 1.082 31.392 30.300 0.015 0.000 1.263 79 R HN 0.503 nan 8.270 nan 0.000 0.475 80 V N 1.851 121.741 119.914 -0.039 0.000 2.483 80 V HA 0.222 4.342 4.120 0.001 0.000 0.297 80 V C -0.219 175.805 176.094 -0.117 0.000 1.027 80 V CA -0.545 61.703 62.300 -0.087 0.000 0.855 80 V CB 1.676 33.438 31.823 -0.101 0.000 0.995 80 V HN 0.872 nan 8.190 nan 0.000 0.424 81 D N 2.609 122.920 120.400 -0.148 0.000 2.183 81 D HA 0.048 4.689 4.640 0.001 0.000 0.205 81 D C 0.295 176.399 176.300 -0.326 0.000 0.962 81 D CA 1.330 55.216 54.000 -0.190 0.000 0.849 81 D CB 1.033 41.743 40.800 -0.150 0.000 0.978 81 D HN 0.338 nan 8.370 nan 0.000 0.488 82 V N 2.136 121.749 119.914 -0.501 0.000 2.482 82 V HA 0.231 4.351 4.120 0.001 0.000 0.295 82 V C -0.681 175.112 176.094 -0.502 0.000 1.026 82 V CA -0.891 60.974 62.300 -0.725 0.000 0.856 82 V CB 2.372 33.181 31.823 -1.691 0.000 1.001 82 V HN -0.037 nan 8.190 nan 0.000 0.424 83 L N 7.000 128.015 121.223 -0.345 0.000 2.282 83 L HA 0.737 5.078 4.340 0.001 0.000 0.288 83 L C -0.539 176.207 176.870 -0.206 0.000 1.033 83 L CA 0.109 54.818 54.840 -0.219 0.000 0.807 83 L CB 1.653 43.618 42.059 -0.155 0.000 1.209 83 L HN 0.432 nan 8.230 nan 0.000 0.423 84 V N 5.050 124.880 119.914 -0.139 0.000 2.350 84 V HA 0.376 4.496 4.120 0.001 0.000 0.285 84 V C -0.213 175.817 176.094 -0.106 0.000 1.014 84 V CA -0.607 61.621 62.300 -0.120 0.000 0.831 84 V CB 1.143 32.929 31.823 -0.061 0.000 1.000 84 V HN 0.796 nan 8.190 nan 0.000 0.433 85 N N 3.756 122.386 118.700 -0.116 0.000 2.482 85 N HA 0.194 4.934 4.740 0.001 0.000 0.242 85 N C 0.709 176.149 175.510 -0.117 0.000 1.100 85 N CA -0.183 52.806 53.050 -0.101 0.000 0.946 85 N CB 0.347 38.775 38.487 -0.098 0.000 1.227 85 N HN 0.699 nan 8.380 nan 0.000 0.508 86 N N 1.586 120.229 118.700 -0.096 0.000 2.239 86 N HA 0.162 4.902 4.740 0.001 0.000 0.208 86 N C -0.216 175.270 175.510 -0.040 0.000 1.200 86 N CA -0.254 52.738 53.050 -0.098 0.000 0.895 86 N CB 0.519 38.930 38.487 -0.127 0.000 1.085 86 N HN 0.474 nan 8.380 nan 0.000 0.500 87 A N -0.062 122.749 122.820 -0.016 0.000 2.561 87 A HA 0.536 4.857 4.320 0.001 0.000 0.234 87 A C 0.857 178.490 177.584 0.082 0.000 1.055 87 A CA 0.891 52.943 52.037 0.024 0.000 0.756 87 A CB -0.478 18.532 19.000 0.017 0.000 0.986 87 A HN 0.510 nan 8.150 nan 0.000 0.505 88 G N 0.888 109.757 108.800 0.114 0.000 2.327 88 G HA2 0.551 4.512 3.960 0.001 0.000 0.291 88 G HA3 0.551 4.512 3.960 0.001 0.000 0.291 88 G C -0.979 174.029 174.900 0.180 0.000 1.290 88 G CA -0.315 44.934 45.100 0.249 0.000 0.857 88 G HN 1.545 nan 8.290 nan 0.000 0.520 89 R N -1.498 119.144 120.500 0.237 0.000 2.764 89 R HA 0.778 5.118 4.340 0.001 0.000 0.270 89 R C -0.825 175.566 176.300 0.151 0.000 1.014 89 R CA -0.721 55.450 56.100 0.118 0.000 0.904 89 R CB 1.172 31.484 30.300 0.019 0.000 1.236 89 R HN 0.511 nan 8.270 nan 0.000 0.466 90 T N 1.284 115.849 114.554 0.018 0.000 2.918 90 T HA 0.145 4.495 4.350 0.001 0.000 0.302 90 T C -0.723 173.848 174.700 -0.214 0.000 1.045 90 T CA 0.106 62.116 62.100 -0.150 0.000 1.114 90 T CB 0.676 69.457 68.868 -0.144 0.000 0.965 90 T HN 0.500 nan 8.240 nan 0.000 0.540 91 Q N 1.876 121.486 119.800 -0.318 0.000 2.295 91 Q HA 0.600 4.940 4.340 0.001 0.000 0.268 91 Q C -2.156 173.692 176.000 -0.254 0.000 1.010 91 Q CA -0.606 55.037 55.803 -0.267 0.000 0.856 91 Q CB 1.581 30.253 28.738 -0.111 0.000 1.349 91 Q HN 0.468 nan 8.270 nan 0.000 0.412 92 V N 2.254 122.029 119.914 -0.230 0.000 2.638 92 V HA 0.993 5.114 4.120 0.001 0.000 0.306 92 V C -0.189 175.963 176.094 0.096 0.000 1.052 92 V CA 0.013 62.319 62.300 0.012 0.000 0.885 92 V CB 1.936 33.858 31.823 0.165 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.554 111.423 108.800 0.115 0.000 2.473 93 G HA2 0.663 4.624 3.960 0.001 0.000 0.298 93 G HA3 0.663 4.624 3.960 0.001 0.000 0.298 93 G C -0.746 174.182 174.900 0.047 0.000 1.575 93 G CA -0.057 45.101 45.100 0.096 0.000 0.846 93 G HN 1.110 nan 8.290 nan 0.000 0.585 94 A N 0.820 123.626 122.820 -0.023 0.000 2.483 94 A HA 0.458 4.778 4.320 0.001 0.000 0.238 94 A C 1.156 178.677 177.584 -0.105 0.000 1.070 94 A CA 0.484 52.410 52.037 -0.186 0.000 0.770 94 A CB 0.040 18.681 19.000 -0.598 0.000 1.008 94 A HN 1.636 nan 8.150 nan 0.000 0.497 95 F N 0.775 120.605 119.950 -0.200 0.000 2.120 95 F HA -0.218 4.309 4.527 0.001 0.000 0.300 95 F C 1.990 177.734 175.800 -0.093 0.000 1.095 95 F CA 2.598 60.535 58.000 -0.104 0.000 1.249 95 F CB 0.070 39.029 39.000 -0.069 0.000 0.995 95 F HN 0.823 nan 8.300 nan 0.000 0.480 96 E N -0.133 120.083 120.200 0.027 0.000 2.208 96 E HA -0.156 4.195 4.350 0.001 0.000 0.193 96 E C 2.096 178.676 176.600 -0.035 0.000 0.988 96 E CA 1.035 57.456 56.400 0.036 0.000 0.828 96 E CB -0.079 29.741 29.700 0.200 0.000 0.763 96 E HN 0.671 nan 8.360 nan 0.000 0.478 97 E N 0.226 120.385 120.200 -0.068 0.000 2.435 97 E HA -0.015 4.336 4.350 0.001 0.000 0.195 97 E C 0.782 177.367 176.600 -0.025 0.000 1.029 97 E CA 0.506 56.902 56.400 -0.008 0.000 0.865 97 E CB -0.303 29.412 29.700 0.026 0.000 0.833 97 E HN 0.036 nan 8.360 nan 0.000 0.510 98 T N 2.866 117.359 114.554 -0.101 0.000 2.738 98 T HA 0.325 4.675 4.350 0.001 0.000 0.293 98 T C 0.607 175.231 174.700 -0.127 0.000 0.913 98 T CA 0.349 62.384 62.100 -0.108 0.000 1.103 98 T CB 0.596 69.357 68.868 -0.178 0.000 0.880 98 T HN 0.548 nan 8.240 nan 0.000 0.526 99 T N 0.639 115.156 114.554 -0.062 0.000 2.813 99 T HA 0.183 4.534 4.350 0.001 0.000 0.297 99 T C 1.347 175.993 174.700 -0.089 0.000 1.036 99 T CA -0.754 61.308 62.100 -0.063 0.000 1.044 99 T CB 1.003 69.856 68.868 -0.024 0.000 0.993 99 T HN 0.658 nan 8.240 nan 0.000 0.535 100 E N 0.845 120.996 120.200 -0.081 0.000 2.085 100 E HA -0.220 4.130 4.350 0.001 0.000 0.194 100 E C 2.720 179.279 176.600 -0.068 0.000 0.994 100 E CA 1.522 57.874 56.400 -0.079 0.000 0.801 100 E CB -0.383 29.277 29.700 -0.066 0.000 0.743 100 E HN 0.751 nan 8.360 nan 0.000 0.453 101 R N 1.115 121.576 120.500 -0.065 0.000 2.081 101 R HA -0.180 4.160 4.340 0.001 0.000 0.235 101 R C 1.974 178.205 176.300 -0.115 0.000 1.131 101 R CA 1.901 57.957 56.100 -0.073 0.000 0.960 101 R CB -1.441 28.822 30.300 -0.062 0.000 0.856 101 R HN 0.414 nan 8.270 nan 0.000 0.436 102 E N 0.065 120.177 120.200 -0.147 0.000 2.085 102 E HA -0.158 4.192 4.350 0.001 0.000 0.194 102 E C 2.126 178.624 176.600 -0.170 0.000 0.994 102 E CA 1.340 57.592 56.400 -0.247 0.000 0.801 102 E CB -0.164 29.414 29.700 -0.204 0.000 0.743 102 E HN 0.367 nan 8.360 nan 0.000 0.453 103 L N 1.173 122.345 121.223 -0.085 0.000 2.005 103 L HA -0.142 4.198 4.340 0.001 0.000 0.207 103 L C 2.169 179.119 176.870 0.133 0.000 1.072 103 L CA 1.679 56.531 54.840 0.021 0.000 0.744 103 L CB -0.169 41.897 42.059 0.011 0.000 0.895 103 L HN -0.080 nan 8.230 nan 0.000 0.433 104 R N -0.397 120.136 120.500 0.055 0.000 2.091 104 R HA -0.172 4.168 4.340 0.001 0.000 0.238 104 R C 1.942 178.293 176.300 0.085 0.000 1.136 104 R CA 1.603 57.759 56.100 0.092 0.000 0.959 104 R CB -0.646 29.663 30.300 0.014 0.000 0.856 104 R HN 0.431 nan 8.270 nan 0.000 0.437 105 D N 0.726 121.107 120.400 -0.031 0.000 2.123 105 D HA -0.160 4.480 4.640 0.001 0.000 0.196 105 D C 1.819 178.039 176.300 -0.132 0.000 0.992 105 D CA 0.934 54.881 54.000 -0.089 0.000 0.833 105 D CB -0.196 40.498 40.800 -0.176 0.000 0.954 105 D HN 0.032 nan 8.370 nan 0.000 0.455 106 L N -0.365 120.746 121.223 -0.187 0.000 2.093 106 L HA -0.071 4.269 4.340 0.001 0.000 0.208 106 L C 2.035 178.682 176.870 -0.373 0.000 1.085 106 L CA 1.299 55.922 54.840 -0.363 0.000 0.755 106 L CB -0.583 41.257 42.059 -0.364 0.000 0.904 106 L HN -0.068 nan 8.230 nan 0.000 0.435 107 F N -0.283 119.550 119.950 -0.195 0.000 2.216 107 F HA -0.172 4.355 4.527 0.001 0.000 0.300 107 F C 2.490 178.226 175.800 -0.106 0.000 1.085 107 F CA 1.165 59.050 58.000 -0.192 0.000 1.326 107 F CB -0.207 38.716 39.000 -0.128 0.000 1.027 107 F HN 0.114 nan 8.300 nan 0.000 0.497 108 E N 0.304 120.626 120.200 0.203 0.000 2.077 108 E HA -0.167 4.183 4.350 0.001 0.000 0.193 108 E C 2.437 179.070 176.600 0.055 0.000 0.989 108 E CA 1.065 57.598 56.400 0.221 0.000 0.800 108 E CB -0.614 29.158 29.700 0.119 0.000 0.746 108 E HN 0.394 nan 8.360 nan 0.000 0.452 109 L N -0.530 120.643 121.223 -0.084 0.000 2.056 109 L HA -0.148 4.192 4.340 0.001 0.000 0.207 109 L C 2.161 179.006 176.870 -0.041 0.000 1.078 109 L CA 1.271 56.044 54.840 -0.113 0.000 0.749 109 L CB -0.318 41.590 42.059 -0.252 0.000 0.901 109 L HN 0.229 nan 8.230 nan 0.000 0.433 110 H N -2.558 116.394 119.070 -0.197 0.000 2.654 110 H HA 0.127 4.683 4.556 0.001 0.000 0.264 110 H C 1.494 176.651 175.328 -0.285 0.000 0.954 110 H CA -0.044 55.841 56.048 -0.272 0.000 1.199 110 H CB 1.072 30.587 29.762 -0.412 0.000 1.446 110 H HN 0.061 nan 8.280 nan 0.000 0.516 111 V N -0.896 118.913 119.914 -0.175 0.000 3.134 111 V HA -0.053 4.067 4.120 0.001 0.000 0.222 111 V C 1.291 177.255 176.094 -0.217 0.000 1.247 111 V CA 0.368 62.501 62.300 -0.278 0.000 1.281 111 V CB -0.306 31.252 31.823 -0.443 0.000 1.169 111 V HN 0.130 nan 8.190 nan 0.000 0.512 112 F N 2.206 122.181 119.950 0.042 0.000 2.128 112 F HA 0.119 4.646 4.527 0.001 0.000 0.295 112 F C 2.439 178.238 175.800 -0.002 0.000 1.100 112 F CA 1.577 59.589 58.000 0.020 0.000 1.260 112 F CB -1.408 37.604 39.000 0.019 0.000 1.009 112 F HN 0.206 nan 8.300 nan 0.000 0.476 113 G N 0.727 109.625 108.800 0.163 0.000 2.459 113 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 113 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 113 G C -0.658 174.263 174.900 0.035 0.000 1.183 113 G CA 0.825 45.972 45.100 0.078 0.000 0.776 113 G HN 0.230 nan 8.290 nan 0.000 0.552 114 P HA -0.041 nan 4.420 nan 0.000 0.215 114 P C 2.204 179.494 177.300 -0.016 0.000 1.153 114 P CA 1.972 65.058 63.100 -0.023 0.000 0.853 114 P CB -0.173 31.494 31.700 -0.055 0.000 0.788 115 A N -0.099 122.722 122.820 0.001 0.000 1.908 115 A HA -0.241 4.079 4.320 0.001 0.000 0.218 115 A C 2.430 180.031 177.584 0.028 0.000 1.181 115 A CA 1.905 53.952 52.037 0.016 0.000 0.627 115 A CB -1.233 17.795 19.000 0.047 0.000 0.818 115 A HN 0.047 nan 8.150 nan 0.000 0.445 116 R N -0.608 119.920 120.500 0.047 0.000 2.081 116 R HA -0.022 4.318 4.340 0.001 0.000 0.235 116 R C 2.122 178.427 176.300 0.009 0.000 1.131 116 R CA 1.432 57.551 56.100 0.033 0.000 0.960 116 R CB -0.362 29.963 30.300 0.041 0.000 0.856 116 R HN 0.530 nan 8.270 nan 0.000 0.436 117 L N 0.315 121.539 121.223 0.002 0.000 2.046 117 L HA -0.158 4.182 4.340 0.001 0.000 0.208 117 L C 1.881 178.736 176.870 -0.024 0.000 1.077 117 L CA 1.917 56.749 54.840 -0.014 0.000 0.747 117 L CB -0.423 41.623 42.059 -0.021 0.000 0.896 117 L HN 0.376 nan 8.230 nan 0.000 0.432 118 T N -0.833 113.705 114.554 -0.027 0.000 2.720 118 T HA -0.247 4.103 4.350 0.001 0.000 0.268 118 T C 1.944 176.629 174.700 -0.025 0.000 1.037 118 T CA 1.336 63.415 62.100 -0.035 0.000 1.144 118 T CB -0.230 68.616 68.868 -0.037 0.000 0.864 118 T HN 0.291 nan 8.240 nan 0.000 0.444 119 R N 0.618 121.110 120.500 -0.012 0.000 2.096 119 R HA 0.002 4.342 4.340 0.001 0.000 0.235 119 R C 2.707 178.998 176.300 -0.015 0.000 1.127 119 R CA 1.271 57.366 56.100 -0.008 0.000 0.968 119 R CB -0.396 29.905 30.300 0.002 0.000 0.861 119 R HN 0.393 nan 8.270 nan 0.000 0.440 120 A N 0.221 123.032 122.820 -0.016 0.000 2.015 120 A HA -0.068 4.252 4.320 0.001 0.000 0.219 120 A C 1.874 179.443 177.584 -0.026 0.000 1.163 120 A CA 1.035 53.061 52.037 -0.018 0.000 0.646 120 A CB -0.126 18.865 19.000 -0.014 0.000 0.806 120 A HN 0.235 nan 8.150 nan 0.000 0.448 121 L N -1.539 119.664 121.223 -0.033 0.000 2.590 121 L HA 0.134 4.474 4.340 0.001 0.000 0.227 121 L C 2.103 178.944 176.870 -0.049 0.000 1.099 121 L CA -0.097 54.718 54.840 -0.043 0.000 0.872 121 L CB -0.095 41.931 42.059 -0.055 0.000 1.088 121 L HN 0.290 nan 8.230 nan 0.000 0.479 122 L N 1.205 122.403 121.223 -0.042 0.000 2.046 122 L HA -0.078 4.263 4.340 0.001 0.000 0.208 122 L C -0.320 176.512 176.870 -0.063 0.000 1.077 122 L CA 2.113 56.929 54.840 -0.041 0.000 0.747 122 L CB -1.192 40.855 42.059 -0.020 0.000 0.896 122 L HN 0.082 nan 8.230 nan 0.000 0.432 123 P HA -0.175 nan 4.420 nan 0.000 0.215 123 P C 0.153 177.398 177.300 -0.092 0.000 1.157 123 P CA 0.970 64.017 63.100 -0.088 0.000 0.868 123 P CB -0.186 31.475 31.700 -0.066 0.000 0.788 127 E N 1.844 121.936 120.200 -0.181 0.000 2.110 127 E HA -0.168 4.182 4.350 0.001 0.000 0.193 127 E C 1.655 178.205 176.600 -0.083 0.000 0.988 127 E CA 1.534 57.857 56.400 -0.128 0.000 0.804 127 E CB -0.513 29.129 29.700 -0.097 0.000 0.745 127 E HN 0.406 nan 8.360 nan 0.000 0.458 128 R N -1.120 119.340 120.500 -0.067 0.000 2.090 128 R HA 0.077 4.417 4.340 0.001 0.000 0.228 128 R C 1.736 178.020 176.300 -0.026 0.000 1.110 128 R CA 1.256 57.332 56.100 -0.040 0.000 0.973 128 R CB -0.105 30.174 30.300 -0.035 0.000 0.869 128 R HN 0.634 nan 8.270 nan 0.000 0.440 129 G N 0.239 109.025 108.800 -0.025 0.000 2.132 129 G HA2 -0.263 3.697 3.960 0.001 0.000 0.228 129 G HA3 -0.263 3.697 3.960 0.001 0.000 0.228 129 G C -0.255 174.657 174.900 0.020 0.000 1.000 129 G CA 0.392 45.501 45.100 0.015 0.000 0.693 129 G HN 0.700 nan 8.290 nan 0.000 0.515 130 S N -1.714 113.986 115.700 -0.001 0.000 2.565 130 S HA 1.013 5.483 4.470 0.001 0.000 0.269 130 S C -0.241 174.336 174.600 -0.037 0.000 1.153 130 S CA 0.331 58.524 58.200 -0.012 0.000 0.835 130 S CB 2.195 65.385 63.200 -0.017 0.000 1.122 130 S HN 2.415 nan 8.310 nan 0.000 0.462 131 G N 0.445 109.210 108.800 -0.058 0.000 2.352 131 G HA2 0.468 4.428 3.960 0.001 0.000 0.305 131 G HA3 0.468 4.428 3.960 0.001 0.000 0.305 131 G C -1.400 173.428 174.900 -0.119 0.000 1.537 131 G CA -0.467 44.572 45.100 -0.102 0.000 0.959 131 G HN 1.138 nan 8.290 nan 0.000 0.668 132 S N -1.173 114.413 115.700 -0.190 0.000 2.526 132 S HA 0.768 5.238 4.470 0.001 0.000 0.293 132 S C -0.403 174.069 174.600 -0.215 0.000 1.092 132 S CA -0.701 57.380 58.200 -0.198 0.000 0.980 132 S CB 2.072 65.116 63.200 -0.260 0.000 1.048 132 S HN 1.039 nan 8.310 nan 0.000 0.483 133 V N 2.975 122.793 119.914 -0.161 0.000 2.378 133 V HA 0.462 4.582 4.120 0.001 0.000 0.288 133 V C -0.693 175.312 176.094 -0.148 0.000 1.016 133 V CA -0.615 61.594 62.300 -0.151 0.000 0.840 133 V CB 1.526 33.286 31.823 -0.104 0.000 0.994 133 V HN 0.693 nan 8.190 nan 0.000 0.431 134 V N 5.012 124.824 119.914 -0.170 0.000 2.334 134 V HA 0.409 4.530 4.120 0.001 0.000 0.281 134 V C -0.091 175.917 176.094 -0.143 0.000 1.016 134 V CA -0.649 61.559 62.300 -0.152 0.000 0.832 134 V CB 1.302 33.023 31.823 -0.169 0.000 0.999 134 V HN 0.928 nan 8.190 nan 0.000 0.439 135 N N 5.100 123.723 118.700 -0.128 0.000 2.424 135 N HA 0.480 5.220 4.740 0.001 0.000 0.271 135 N C -0.801 174.623 175.510 -0.143 0.000 0.985 135 N CA -0.792 52.176 53.050 -0.136 0.000 0.921 135 N CB 1.570 39.981 38.487 -0.128 0.000 1.149 135 N HN 0.437 nan 8.380 nan 0.000 0.492 136 I N 2.018 122.488 120.570 -0.166 0.000 2.329 136 I HA 0.086 4.256 4.170 0.001 0.000 0.295 136 I C 1.011 177.017 176.117 -0.184 0.000 1.109 136 I CA 0.503 61.712 61.300 -0.151 0.000 1.297 136 I CB -0.050 37.853 38.000 -0.161 0.000 1.433 136 I HN 0.545 nan 8.210 nan 0.000 0.509 137 S N 4.815 120.419 115.700 -0.160 0.000 3.997 137 S HA 0.644 5.114 4.470 0.001 0.000 0.204 137 S C 0.261 174.744 174.600 -0.195 0.000 1.001 137 S CA -0.004 58.054 58.200 -0.237 0.000 1.662 137 S CB 1.148 64.235 63.200 -0.189 0.000 0.765 137 S HN 0.691 nan 8.310 nan 0.000 0.681 138 S N -1.729 113.867 115.700 -0.173 0.000 2.611 138 S HA 0.315 4.786 4.470 0.001 0.000 0.270 138 S C 0.248 174.779 174.600 -0.115 0.000 1.131 138 S CA 0.005 58.100 58.200 -0.174 0.000 0.826 138 S CB -0.201 62.841 63.200 -0.263 0.000 1.095 138 S HN 0.765 nan 8.310 nan 0.000 0.461 139 F N 1.206 121.236 119.950 0.135 0.000 2.250 139 F HA 0.201 4.728 4.527 0.001 0.000 0.301 139 F C 2.015 177.844 175.800 0.049 0.000 1.077 139 F CA 1.454 59.522 58.000 0.113 0.000 1.348 139 F CB -1.201 37.911 39.000 0.187 0.000 1.040 139 F HN 0.578 nan 8.300 nan 0.000 0.509 140 G N 0.427 109.028 108.800 -0.333 0.000 2.527 140 G HA2 -0.075 3.885 3.960 0.001 0.000 0.219 140 G HA3 -0.075 3.885 3.960 0.001 0.000 0.219 140 G C 1.795 176.569 174.900 -0.210 0.000 1.117 140 G CA 0.514 45.518 45.100 -0.159 0.000 0.759 140 G HN 0.663 nan 8.290 nan 0.000 0.556 141 G N -0.624 108.048 108.800 -0.213 0.000 2.679 141 G HA2 0.026 3.986 3.960 0.001 0.000 0.212 141 G HA3 0.026 3.986 3.960 0.001 0.000 0.212 141 G C 1.463 176.281 174.900 -0.136 0.000 1.137 141 G CA 0.456 45.434 45.100 -0.204 0.000 0.787 141 G HN 0.535 nan 8.290 nan 0.000 0.534 142 Q N -1.337 118.394 119.800 -0.114 0.000 2.185 142 Q HA 0.348 4.688 4.340 0.001 0.000 0.234 142 Q C -0.280 175.474 176.000 -0.409 0.000 0.819 142 Q CA -0.121 55.583 55.803 -0.164 0.000 0.961 142 Q CB 0.994 29.679 28.738 -0.088 0.000 1.140 142 Q HN 0.473 nan 8.270 nan 0.000 0.492 143 L N -4.758 116.292 121.223 -0.289 0.000 2.710 143 L HA 0.814 5.154 4.340 0.001 0.000 0.260 143 L C -0.912 175.914 176.870 -0.074 0.000 0.993 143 L CA -0.691 53.959 54.840 -0.316 0.000 0.877 143 L CB 1.975 43.856 42.059 -0.295 0.000 1.461 143 L HN -0.221 nan 8.230 nan 0.000 0.413 144 S N -0.340 115.357 115.700 -0.005 0.000 2.671 144 S HA 0.983 5.453 4.470 0.001 0.000 0.277 144 S C -1.588 173.019 174.600 0.011 0.000 1.165 144 S CA -0.274 57.855 58.200 -0.118 0.000 0.822 144 S CB 1.311 64.477 63.200 -0.057 0.000 1.150 144 S HN 1.062 nan 8.310 nan 0.000 0.479 145 F N -0.743 119.311 119.950 0.174 0.000 2.817 145 F HA 0.791 5.318 4.527 0.001 0.000 0.317 145 F C -0.285 175.597 175.800 0.137 0.000 1.168 145 F CA -1.289 56.783 58.000 0.120 0.000 0.911 145 F CB 0.443 39.482 39.000 0.066 0.000 1.337 145 F HN 0.675 nan 8.300 nan 0.000 0.464 146 A N 0.858 123.928 122.820 0.417 0.000 2.591 146 A HA 0.370 4.691 4.320 0.001 0.000 0.244 146 A C 1.424 179.204 177.584 0.327 0.000 1.031 146 A CA 1.344 53.559 52.037 0.298 0.000 0.767 146 A CB -1.379 17.772 19.000 0.251 0.000 0.942 146 A HN 2.536 nan 8.150 nan 0.000 0.514 147 G N 1.081 110.017 108.800 0.226 0.000 2.199 147 G HA2 -0.296 3.664 3.960 0.001 0.000 0.254 147 G HA3 -0.296 3.664 3.960 0.001 0.000 0.254 147 G C 0.419 175.492 174.900 0.288 0.000 0.982 147 G CA 0.717 45.957 45.100 0.233 0.000 0.632 147 G HN 1.083 nan 8.290 nan 0.000 0.529 148 F N 1.519 121.440 119.950 -0.048 0.000 2.683 148 F HA 0.244 4.771 4.527 0.001 0.000 0.306 148 F C 2.288 178.019 175.800 -0.114 0.000 1.102 148 F CA 0.791 58.687 58.000 -0.173 0.000 1.244 148 F CB 0.567 39.210 39.000 -0.596 0.000 1.029 148 F HN 0.266 nan 8.300 nan 0.000 0.545 149 S N 0.208 115.941 115.700 0.055 0.000 2.368 149 S HA -0.191 4.280 4.470 0.001 0.000 0.224 149 S C 2.251 176.850 174.600 -0.001 0.000 1.029 149 S CA 1.027 59.258 58.200 0.051 0.000 0.988 149 S CB -0.583 62.722 63.200 0.175 0.000 0.838 149 S HN 0.275 nan 8.310 nan 0.000 0.462 150 A N 0.816 123.624 122.820 -0.020 0.000 1.873 150 A HA 0.008 4.329 4.320 0.001 0.000 0.215 150 A C 2.089 179.548 177.584 -0.208 0.000 1.186 150 A CA 1.490 53.484 52.037 -0.072 0.000 0.616 150 A CB -1.350 17.609 19.000 -0.068 0.000 0.823 150 A HN 0.627 nan 8.150 nan 0.000 0.442 151 Y N 1.297 121.356 120.300 -0.403 0.000 2.097 151 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 151 Y C 2.827 178.411 175.900 -0.527 0.000 1.152 151 Y CA 2.016 59.793 58.100 -0.538 0.000 1.136 151 Y CB -0.481 37.434 38.460 -0.908 0.000 0.975 151 Y HN 0.301 nan 8.280 nan 0.000 0.498 152 S N 0.256 115.691 115.700 -0.441 0.000 2.370 152 S HA -0.239 4.231 4.470 0.001 0.000 0.226 152 S C 2.246 176.655 174.600 -0.320 0.000 1.033 152 S CA 1.104 59.083 58.200 -0.368 0.000 1.011 152 S CB -0.878 62.205 63.200 -0.196 0.000 0.852 152 S HN 0.646 nan 8.310 nan 0.000 0.457 153 A N 1.583 124.260 122.820 -0.237 0.000 1.902 153 A HA -0.150 4.170 4.320 0.001 0.000 0.217 153 A C 2.462 179.838 177.584 -0.347 0.000 1.181 153 A CA 2.244 54.197 52.037 -0.140 0.000 0.623 153 A CB -1.432 17.609 19.000 0.070 0.000 0.818 153 A HN 0.658 nan 8.150 nan 0.000 0.443 154 T N -2.687 111.452 114.554 -0.691 0.000 2.812 154 T HA -0.076 4.275 4.350 0.001 0.000 0.264 154 T C 1.822 176.177 174.700 -0.576 0.000 1.042 154 T CA 1.339 62.879 62.100 -0.934 0.000 1.140 154 T CB -0.161 68.160 68.868 -0.912 0.000 0.870 154 T HN 0.259 nan 8.240 nan 0.000 0.445 155 K N 1.737 121.775 120.400 -0.603 0.000 2.103 155 K HA 0.293 4.613 4.320 0.001 0.000 0.204 155 K C 2.712 179.103 176.600 -0.349 0.000 1.052 155 K CA 1.264 57.222 56.287 -0.548 0.000 0.945 155 K CB -1.048 31.024 32.500 -0.712 0.000 0.722 155 K HN 0.516 nan 8.250 nan 0.000 0.443 156 A N 1.534 124.180 122.820 -0.290 0.000 1.902 156 A HA -0.083 4.238 4.320 0.001 0.000 0.217 156 A C 2.421 179.924 177.584 -0.136 0.000 1.181 156 A CA 2.055 53.986 52.037 -0.177 0.000 0.623 156 A CB -0.618 18.305 19.000 -0.129 0.000 0.818 156 A HN 0.278 nan 8.150 nan 0.000 0.443 157 A N -0.399 122.339 122.820 -0.137 0.000 1.877 157 A HA -0.073 4.247 4.320 0.001 0.000 0.216 157 A C 2.152 179.662 177.584 -0.123 0.000 1.186 157 A CA 1.771 53.756 52.037 -0.086 0.000 0.620 157 A CB -0.696 18.299 19.000 -0.009 0.000 0.822 157 A HN 0.732 nan 8.150 nan 0.000 0.443 158 L N 0.140 121.252 121.223 -0.185 0.000 2.042 158 L HA -0.190 4.150 4.340 0.001 0.000 0.210 158 L C 2.256 179.044 176.870 -0.137 0.000 1.076 158 L CA 2.434 57.169 54.840 -0.174 0.000 0.749 158 L CB -0.577 41.344 42.059 -0.230 0.000 0.893 158 L HN 0.512 nan 8.230 nan 0.000 0.432 159 E N -0.974 119.142 120.200 -0.140 0.000 2.077 159 E HA -0.237 4.113 4.350 0.001 0.000 0.193 159 E C 2.109 178.665 176.600 -0.073 0.000 0.989 159 E CA 1.267 57.605 56.400 -0.103 0.000 0.800 159 E CB -0.108 29.532 29.700 -0.099 0.000 0.746 159 E HN 0.582 nan 8.360 nan 0.000 0.452 160 Q N 0.165 119.925 119.800 -0.067 0.000 2.137 160 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 160 Q C 2.270 178.245 176.000 -0.041 0.000 0.960 160 Q CA 0.495 56.271 55.803 -0.044 0.000 0.847 160 Q CB -0.257 28.460 28.738 -0.034 0.000 0.915 160 Q HN 0.199 nan 8.270 nan 0.000 0.448 161 L N 0.755 121.949 121.223 -0.050 0.000 2.043 161 L HA -0.172 4.168 4.340 0.001 0.000 0.212 161 L C 2.226 179.070 176.870 -0.043 0.000 1.075 161 L CA 1.714 56.528 54.840 -0.043 0.000 0.752 161 L CB -1.224 40.802 42.059 -0.055 0.000 0.891 161 L HN 0.094 nan 8.230 nan 0.000 0.432 162 S N -1.003 114.664 115.700 -0.056 0.000 2.368 162 S HA -0.155 4.316 4.470 0.001 0.000 0.224 162 S C 1.766 176.341 174.600 -0.043 0.000 1.029 162 S CA 1.007 59.175 58.200 -0.054 0.000 0.988 162 S CB -0.176 62.984 63.200 -0.066 0.000 0.838 162 S HN 0.496 nan 8.310 nan 0.000 0.462 163 E N 0.801 120.977 120.200 -0.039 0.000 2.051 163 E HA -0.118 4.233 4.350 0.001 0.000 0.192 163 E C 2.401 178.983 176.600 -0.029 0.000 0.991 163 E CA 1.071 57.453 56.400 -0.031 0.000 0.799 163 E CB -0.452 29.233 29.700 -0.024 0.000 0.748 163 E HN 0.569 nan 8.360 nan 0.000 0.449 164 G N 1.648 110.432 108.800 -0.027 0.000 2.421 164 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 164 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 164 G C 1.587 176.472 174.900 -0.025 0.000 1.171 164 G CA 0.627 45.713 45.100 -0.023 0.000 0.775 164 G HN 0.161 nan 8.290 nan 0.000 0.543 165 L N 1.490 122.699 121.223 -0.023 0.000 2.042 165 L HA 0.066 4.407 4.340 0.001 0.000 0.210 165 L C 3.038 179.891 176.870 -0.029 0.000 1.076 165 L CA 2.230 57.059 54.840 -0.018 0.000 0.749 165 L CB -0.716 41.332 42.059 -0.018 0.000 0.893 165 L HN 0.244 nan 8.230 nan 0.000 0.432 166 A N -0.991 121.807 122.820 -0.037 0.000 1.902 166 A HA -0.265 4.055 4.320 0.001 0.000 0.217 166 A C 2.112 179.658 177.584 -0.062 0.000 1.181 166 A CA 1.866 53.876 52.037 -0.045 0.000 0.623 166 A CB -0.927 18.049 19.000 -0.041 0.000 0.818 166 A HN 0.562 nan 8.150 nan 0.000 0.443 167 D N -0.572 119.793 120.400 -0.059 0.000 2.144 167 D HA -0.105 4.535 4.640 0.001 0.000 0.200 167 D C 1.924 178.157 176.300 -0.111 0.000 0.978 167 D CA 1.428 55.384 54.000 -0.073 0.000 0.833 167 D CB -0.149 40.620 40.800 -0.053 0.000 0.961 167 D HN 0.618 nan 8.370 nan 0.000 0.470 168 E N -0.564 119.575 120.200 -0.101 0.000 2.072 168 E HA -0.103 4.248 4.350 0.001 0.000 0.191 168 E C 2.046 178.470 176.600 -0.293 0.000 0.985 168 E CA 1.303 57.621 56.400 -0.137 0.000 0.801 168 E CB 0.203 29.879 29.700 -0.040 0.000 0.750 168 E HN 0.347 nan 8.360 nan 0.000 0.452 169 V N -2.619 117.178 119.914 -0.195 0.000 3.621 169 V HA 0.342 4.463 4.120 0.001 0.000 0.285 169 V C 1.950 177.911 176.094 -0.222 0.000 1.346 169 V CA 0.567 62.750 62.300 -0.195 0.000 1.104 169 V CB 0.207 32.104 31.823 0.123 0.000 0.913 169 V HN 0.144 nan 8.190 nan 0.000 0.432 170 A N 1.856 124.553 122.820 -0.204 0.000 1.884 170 A HA -0.124 4.196 4.320 0.001 0.000 0.219 170 A C 0.648 178.121 177.584 -0.184 0.000 1.197 170 A CA 2.621 54.567 52.037 -0.151 0.000 0.637 170 A CB -2.056 16.870 19.000 -0.123 0.000 0.827 170 A HN 0.636 nan 8.150 nan 0.000 0.450 171 P HA -0.056 nan 4.420 nan 0.000 0.225 171 P C 0.721 177.942 177.300 -0.132 0.000 1.148 171 P CA 0.798 63.740 63.100 -0.263 0.000 0.779 171 P CB -0.172 31.304 31.700 -0.373 0.000 0.780 172 F N -1.928 118.009 119.950 -0.020 0.000 2.789 172 F HA 0.295 4.822 4.527 0.001 0.000 0.300 172 F C 1.762 177.547 175.800 -0.026 0.000 1.132 172 F CA 0.126 58.112 58.000 -0.022 0.000 1.404 172 F CB -0.329 38.655 39.000 -0.026 0.000 1.114 172 F HN -0.024 nan 8.300 nan 0.000 0.584 173 G N 1.613 110.473 108.800 0.099 0.000 2.157 173 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 173 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 173 G C 0.126 175.048 174.900 0.036 0.000 0.979 173 G CA -0.306 44.823 45.100 0.049 0.000 0.650 173 G HN 0.306 nan 8.290 nan 0.000 0.529 174 I N 0.876 121.480 120.570 0.057 0.000 2.395 174 I HA 0.314 4.485 4.170 0.001 0.000 0.289 174 I C 0.672 176.781 176.117 -0.013 0.000 1.023 174 I CA -0.271 61.043 61.300 0.024 0.000 1.350 174 I CB 1.051 39.089 38.000 0.064 0.000 1.409 174 I HN -0.036 nan 8.210 nan 0.000 0.507 175 K N 5.085 125.461 120.400 -0.039 0.000 2.130 175 K HA 0.637 4.957 4.320 0.001 0.000 0.268 175 K C -1.124 175.438 176.600 -0.063 0.000 0.983 175 K CA -0.648 55.610 56.287 -0.050 0.000 0.893 175 K CB 2.075 34.540 32.500 -0.057 0.000 1.066 175 K HN 0.286 nan 8.250 nan 0.000 0.450 176 V N 3.936 123.817 119.914 -0.055 0.000 2.531 176 V HA 0.358 4.478 4.120 0.001 0.000 0.301 176 V C -1.217 174.843 176.094 -0.057 0.000 1.034 176 V CA -0.944 61.319 62.300 -0.062 0.000 0.865 176 V CB 1.489 33.281 31.823 -0.052 0.000 0.995 176 V HN 0.517 nan 8.190 nan 0.000 0.424 177 L N 6.715 127.898 121.223 -0.067 0.000 2.376 177 L HA 0.662 5.002 4.340 0.001 0.000 0.275 177 L C -0.707 176.127 176.870 -0.059 0.000 0.987 177 L CA -0.001 54.807 54.840 -0.054 0.000 0.828 177 L CB 1.473 43.501 42.059 -0.052 0.000 1.249 177 L HN 0.571 nan 8.230 nan 0.000 0.409 178 I N 6.003 126.546 120.570 -0.044 0.000 2.304 178 I HA 0.349 4.519 4.170 0.001 0.000 0.291 178 I C -0.457 175.646 176.117 -0.023 0.000 1.018 178 I CA -0.727 60.544 61.300 -0.049 0.000 1.260 178 I CB 1.412 39.384 38.000 -0.045 0.000 1.390 178 I HN 0.261 nan 8.210 nan 0.000 0.475 179 V N 6.407 126.304 119.914 -0.028 0.000 2.439 179 V HA 0.231 4.351 4.120 0.001 0.000 0.282 179 V C 0.191 176.310 176.094 0.042 0.000 1.039 179 V CA -0.520 61.794 62.300 0.024 0.000 0.913 179 V CB 1.364 33.203 31.823 0.027 0.000 0.983 179 V HN 0.698 nan 8.190 nan 0.000 0.460 180 E N 6.161 126.415 120.200 0.090 0.000 2.751 180 E HA 0.279 4.629 4.350 0.001 0.000 0.219 180 E C -2.595 174.125 176.600 0.200 0.000 1.060 180 E CA -1.620 54.847 56.400 0.113 0.000 0.893 180 E CB 1.312 31.088 29.700 0.126 0.000 1.300 180 E HN 0.528 nan 8.360 nan 0.000 0.433 181 P HA 0.098 nan 4.420 nan 0.000 0.277 181 P C 0.222 177.789 177.300 0.445 0.000 1.240 181 P CA -0.049 63.191 63.100 0.232 0.000 0.798 181 P CB 1.557 33.203 31.700 -0.089 0.000 0.979 182 G N 0.545 109.739 108.800 0.656 0.000 2.773 182 G HA2 0.521 4.481 3.960 0.001 0.000 0.186 182 G HA3 0.521 4.481 3.960 0.001 0.000 0.186 182 G C -0.640 174.616 174.900 0.595 0.000 1.411 182 G CA -0.519 44.987 45.100 0.677 0.000 1.054 182 G HN 0.626 nan 8.290 nan 0.000 0.579 183 A N -0.886 122.163 122.820 0.383 0.000 2.362 183 A HA 0.641 4.961 4.320 0.001 0.000 0.276 183 A C -1.222 176.432 177.584 0.116 0.000 1.153 183 A CA -0.145 52.057 52.037 0.276 0.000 0.813 183 A CB -0.092 19.014 19.000 0.176 0.000 1.081 183 A HN 0.292 nan 8.150 nan 0.000 0.507 184 F N 0.587 120.545 119.950 0.012 0.000 2.538 184 F HA 0.602 5.129 4.527 0.001 0.000 0.325 184 F C 0.702 176.513 175.800 0.020 0.000 1.066 184 F CA -0.811 57.175 58.000 -0.024 0.000 0.946 184 F CB 1.662 40.577 39.000 -0.141 0.000 1.199 184 F HN 0.641 nan 8.300 nan 0.000 0.473 185 R N -0.061 120.529 120.500 0.151 0.000 2.623 185 R HA 0.232 4.572 4.340 0.001 0.000 0.271 185 R C 0.819 177.226 176.300 0.179 0.000 1.043 185 R CA 0.834 57.010 56.100 0.126 0.000 1.083 185 R CB 0.422 30.780 30.300 0.098 0.000 0.974 185 R HN 0.826 nan 8.270 nan 0.000 0.436 186 T N -1.514 113.122 114.554 0.137 0.000 3.043 186 T HA 0.114 4.464 4.350 0.001 0.000 0.272 186 T C 1.517 176.280 174.700 0.104 0.000 0.990 186 T CA 0.298 62.486 62.100 0.145 0.000 0.897 186 T CB -0.292 68.651 68.868 0.125 0.000 1.111 186 T HN 0.560 nan 8.240 nan 0.000 0.529 187 N N 1.302 120.043 118.700 0.068 0.000 2.289 187 N HA 0.211 4.952 4.740 0.001 0.000 0.184 187 N C 2.236 177.734 175.510 -0.020 0.000 1.016 187 N CA 1.734 54.799 53.050 0.025 0.000 0.872 187 N CB -0.829 37.666 38.487 0.013 0.000 0.973 187 N HN 0.663 nan 8.380 nan 0.000 0.433 188 L N -2.268 118.921 121.223 -0.056 0.000 2.189 188 L HA 0.562 4.903 4.340 0.001 0.000 0.199 188 L C 2.251 178.931 176.870 -0.316 0.000 1.074 188 L CA 1.046 55.731 54.840 -0.258 0.000 0.783 188 L CB -1.165 40.622 42.059 -0.454 0.000 0.955 188 L HN 0.468 nan 8.230 nan 0.000 0.460 189 F N 0.306 120.291 119.950 0.058 0.000 2.746 189 F HA 0.548 5.075 4.527 0.001 0.000 0.297 189 F C 1.487 177.323 175.800 0.060 0.000 1.113 189 F CA 0.280 58.317 58.000 0.062 0.000 1.367 189 F CB -0.013 39.032 39.000 0.075 0.000 1.111 189 F HN 0.518 nan 8.300 nan 0.000 0.590 190 G N 0.964 109.876 108.800 0.186 0.000 2.655 190 G HA2 -0.148 3.812 3.960 0.001 0.000 0.680 190 G HA3 -0.148 3.812 3.960 0.001 0.000 0.680 190 G C -1.046 173.939 174.900 0.141 0.000 1.302 190 G CA -0.918 44.262 45.100 0.133 0.000 0.872 190 G HN 0.213 nan 8.290 nan 0.000 0.540 191 K N -0.002 120.465 120.400 0.112 0.000 2.345 191 K HA 0.652 4.973 4.320 0.001 0.000 0.255 191 K C 0.867 177.528 176.600 0.101 0.000 0.934 191 K CA -0.088 56.265 56.287 0.109 0.000 0.801 191 K CB 1.320 33.878 32.500 0.098 0.000 1.137 191 K HN 1.216 nan 8.250 nan 0.000 0.424 192 G N 1.603 110.464 108.800 0.101 0.000 2.634 192 G HA2 0.414 4.374 3.960 0.001 0.000 0.255 192 G HA3 0.414 4.374 3.960 0.001 0.000 0.255 192 G C -0.406 174.545 174.900 0.085 0.000 1.205 192 G CA -0.473 44.681 45.100 0.091 0.000 0.884 192 G HN 0.780 nan 8.290 nan 0.000 0.549 193 A N -0.648 122.218 122.820 0.077 0.000 2.507 193 A HA 0.564 4.884 4.320 0.001 0.000 0.235 193 A C 0.621 178.245 177.584 0.066 0.000 1.070 193 A CA 0.755 52.838 52.037 0.076 0.000 0.768 193 A CB 0.153 19.192 19.000 0.066 0.000 1.011 193 A HN 2.075 nan 8.150 nan 0.000 0.502 194 A N 0.950 123.816 122.820 0.077 0.000 2.427 194 A HA 0.596 4.917 4.320 0.001 0.000 0.298 194 A C -1.257 176.308 177.584 -0.032 0.000 1.036 194 A CA -0.309 51.726 52.037 -0.003 0.000 0.701 194 A CB 0.828 19.875 19.000 0.078 0.000 1.250 194 A HN 1.154 nan 8.150 nan 0.000 0.412 195 Y N 1.641 121.722 120.300 -0.364 0.000 2.364 195 Y HA 0.718 5.269 4.550 0.001 0.000 0.340 195 Y C -1.582 173.972 175.900 -0.577 0.000 0.975 195 Y CA -0.940 56.991 58.100 -0.281 0.000 1.089 195 Y CB 1.385 39.748 38.460 -0.163 0.000 1.192 195 Y HN 0.543 nan 8.280 nan 0.000 0.454 196 F N 3.589 123.230 119.950 -0.515 0.000 2.460 196 F HA 0.403 4.930 4.527 0.001 0.000 0.341 196 F C 0.439 176.033 175.800 -0.343 0.000 1.130 196 F CA -0.783 57.059 58.000 -0.262 0.000 0.962 196 F CB 1.605 40.506 39.000 -0.166 0.000 1.171 196 F HN 0.381 nan 8.300 nan 0.000 0.436 197 S N 1.275 117.041 115.700 0.110 0.000 2.569 197 S HA -0.032 4.439 4.470 0.001 0.000 0.274 197 S C 0.154 174.811 174.600 0.094 0.000 1.353 197 S CA -0.605 57.690 58.200 0.157 0.000 1.023 197 S CB 0.381 63.679 63.200 0.163 0.000 0.876 197 S HN 0.701 nan 8.310 nan 0.000 0.540 198 E N 0.992 121.243 120.200 0.084 0.000 2.568 198 E HA -0.105 4.246 4.350 0.001 0.000 0.262 198 E C -0.482 176.169 176.600 0.085 0.000 0.961 198 E CA 0.434 56.875 56.400 0.068 0.000 0.945 198 E CB 0.323 30.064 29.700 0.068 0.000 0.924 198 E HN 0.454 nan 8.360 nan 0.000 0.467 199 E N 3.300 123.546 120.200 0.076 0.000 2.229 199 E HA 0.111 4.461 4.350 0.001 0.000 0.283 199 E C -0.492 176.172 176.600 0.106 0.000 1.030 199 E CA -0.519 55.937 56.400 0.094 0.000 0.836 199 E CB 0.838 30.579 29.700 0.069 0.000 1.068 199 E HN 0.299 nan 8.360 nan 0.000 0.401 200 N N 4.484 123.279 118.700 0.159 0.000 2.424 200 N HA 0.170 4.911 4.740 0.001 0.000 0.271 200 N C -1.877 173.724 175.510 0.153 0.000 0.985 200 N CA -2.411 50.743 53.050 0.173 0.000 0.921 200 N CB 1.307 39.959 38.487 0.275 0.000 1.149 200 N HN 0.147 nan 8.380 nan 0.000 0.492 201 P HA -0.159 nan 4.420 nan 0.000 0.217 201 P C 0.838 178.146 177.300 0.012 0.000 1.148 201 P CA 1.068 64.197 63.100 0.048 0.000 0.828 201 P CB 0.132 31.847 31.700 0.026 0.000 0.783 202 A N -1.503 121.289 122.820 -0.047 0.000 2.076 202 A HA -0.171 4.149 4.320 0.001 0.000 0.220 202 A C 1.475 178.867 177.584 -0.321 0.000 1.160 202 A CA 1.243 53.151 52.037 -0.215 0.000 0.653 202 A CB -1.396 17.401 19.000 -0.339 0.000 0.801 202 A HN 0.213 nan 8.150 nan 0.000 0.455 203 Y N -1.714 118.623 120.300 0.062 0.000 2.481 203 Y HA 0.436 4.987 4.550 0.001 0.000 0.247 203 Y C 2.276 178.219 175.900 0.071 0.000 1.151 203 Y CA -0.313 57.831 58.100 0.075 0.000 1.238 203 Y CB -0.221 38.295 38.460 0.094 0.000 1.179 203 Y HN 0.269 nan 8.280 nan 0.000 0.524 204 A N 0.266 123.184 122.820 0.164 0.000 1.933 204 A HA -0.208 4.112 4.320 0.001 0.000 0.218 204 A C 2.066 179.713 177.584 0.106 0.000 1.175 204 A CA 1.897 54.008 52.037 0.124 0.000 0.628 204 A CB -0.306 18.740 19.000 0.077 0.000 0.814 204 A HN 0.464 nan 8.150 nan 0.000 0.444 205 E N -0.715 119.538 120.200 0.089 0.000 2.152 205 E HA -0.129 4.221 4.350 0.001 0.000 0.192 205 E C 1.829 178.483 176.600 0.090 0.000 0.983 205 E CA 0.805 57.248 56.400 0.071 0.000 0.818 205 E CB 0.043 29.772 29.700 0.049 0.000 0.758 205 E HN 0.379 nan 8.360 nan 0.000 0.467 206 K N 0.070 120.550 120.400 0.132 0.000 2.067 206 K HA 0.001 4.321 4.320 0.001 0.000 0.203 206 K C 2.109 178.807 176.600 0.163 0.000 1.048 206 K CA 0.564 56.942 56.287 0.152 0.000 0.954 206 K CB -0.088 32.536 32.500 0.206 0.000 0.737 206 K HN 0.033 nan 8.250 nan 0.000 0.444 207 V N 0.753 120.778 119.914 0.185 0.000 2.535 207 V HA -0.064 4.057 4.120 0.001 0.000 0.246 207 V C 2.377 178.563 176.094 0.152 0.000 1.045 207 V CA 1.693 64.102 62.300 0.182 0.000 1.058 207 V CB -0.778 31.156 31.823 0.185 0.000 0.689 207 V HN 0.366 nan 8.190 nan 0.000 0.461 208 G N 1.353 110.226 108.800 0.121 0.000 2.574 208 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 208 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 208 G C -0.207 174.738 174.900 0.075 0.000 1.173 208 G CA 1.473 46.624 45.100 0.085 0.000 0.772 208 G HN 0.489 nan 8.290 nan 0.000 0.585 209 P HA -0.008 nan 4.420 nan 0.000 0.218 209 P C 1.968 179.298 177.300 0.050 0.000 1.148 209 P CA 1.598 64.721 63.100 0.037 0.000 0.822 209 P CB -0.128 31.578 31.700 0.010 0.000 0.784 210 T N -1.150 113.462 114.554 0.098 0.000 2.812 210 T HA -0.088 4.262 4.350 0.001 0.000 0.264 210 T C 1.863 176.679 174.700 0.192 0.000 1.042 210 T CA 0.840 63.027 62.100 0.145 0.000 1.140 210 T CB -0.409 68.614 68.868 0.257 0.000 0.870 210 T HN 0.082 nan 8.240 nan 0.000 0.445 211 R N 0.886 121.511 120.500 0.209 0.000 2.096 211 R HA -0.153 4.187 4.340 0.001 0.000 0.240 211 R C 2.465 178.862 176.300 0.162 0.000 1.139 211 R CA 1.458 57.705 56.100 0.245 0.000 0.952 211 R CB -0.115 30.277 30.300 0.153 0.000 0.854 211 R HN 0.276 nan 8.270 nan 0.000 0.436 212 Q N 0.537 120.392 119.800 0.091 0.000 2.124 212 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 212 Q C 2.219 178.265 176.000 0.076 0.000 0.977 212 Q CA 1.069 56.907 55.803 0.058 0.000 0.850 212 Q CB -0.395 28.361 28.738 0.030 0.000 0.901 212 Q HN 0.452 nan 8.270 nan 0.000 0.429 213 L N 0.881 122.155 121.223 0.086 0.000 2.012 213 L HA -0.168 4.172 4.340 0.001 0.000 0.210 213 L C 2.247 179.197 176.870 0.134 0.000 1.073 213 L CA 1.838 56.734 54.840 0.092 0.000 0.748 213 L CB -0.213 41.888 42.059 0.071 0.000 0.891 213 L HN 0.222 nan 8.230 nan 0.000 0.431 214 V N -2.966 117.055 119.914 0.179 0.000 3.235 214 V HA -0.006 4.114 4.120 0.001 0.000 0.259 214 V C 1.262 177.479 176.094 0.205 0.000 1.133 214 V CA 0.181 62.602 62.300 0.202 0.000 1.128 214 V CB -0.198 31.761 31.823 0.226 0.000 0.757 214 V HN 0.439 nan 8.190 nan 0.000 0.469 221 Q N 1.488 121.284 119.800 -0.007 0.000 2.293 221 Q HA 0.389 4.729 4.340 0.001 0.000 0.251 221 Q C -1.839 174.108 176.000 -0.088 0.000 0.930 221 Q CA -1.408 54.377 55.803 -0.030 0.000 0.893 221 Q CB 0.753 29.493 28.738 0.002 0.000 1.215 221 Q HN 0.307 nan 8.270 nan 0.000 0.425 222 P HA -0.012 nan 4.420 nan 0.000 0.220 222 P C 0.031 177.135 177.300 -0.326 0.000 1.152 222 P CA 0.578 63.560 63.100 -0.197 0.000 0.812 222 P CB 0.282 31.864 31.700 -0.195 0.000 0.792 223 G N 0.402 108.831 108.800 -0.618 0.000 2.390 223 G HA2 0.177 4.137 3.960 0.001 0.000 0.270 223 G HA3 0.177 4.137 3.960 0.001 0.000 0.270 223 G C -0.878 173.799 174.900 -0.371 0.000 1.211 223 G CA -0.095 44.268 45.100 -1.229 0.000 0.842 223 G HN -0.054 nan 8.290 nan 0.000 0.519 224 D N 2.535 122.918 120.400 -0.029 0.000 2.412 224 D HA 0.295 4.935 4.640 0.001 0.000 0.224 224 D C -1.418 175.127 176.300 0.408 0.000 1.093 224 D CA -2.267 51.870 54.000 0.228 0.000 0.850 224 D CB 2.059 42.944 40.800 0.142 0.000 1.046 224 D HN 0.021 nan 8.370 nan 0.000 0.507 225 P HA -0.076 nan 4.420 nan 0.000 0.220 225 P C 0.943 178.229 177.300 -0.025 0.000 1.148 225 P CA 0.831 63.921 63.100 -0.017 0.000 0.803 225 P CB 0.300 31.933 31.700 -0.111 0.000 0.782 226 A N 0.164 123.062 122.820 0.130 0.000 1.898 226 A HA -0.163 4.157 4.320 0.001 0.000 0.216 226 A C 2.139 179.789 177.584 0.111 0.000 1.181 226 A CA 1.466 53.578 52.037 0.125 0.000 0.620 226 A CB -0.933 18.230 19.000 0.271 0.000 0.819 226 A HN 0.112 nan 8.150 nan 0.000 0.442 227 K N -0.240 120.246 120.400 0.143 0.000 2.148 227 K HA 0.000 4.321 4.320 0.001 0.000 0.204 227 K C 2.274 178.960 176.600 0.143 0.000 1.050 227 K CA 0.919 57.286 56.287 0.132 0.000 0.942 227 K CB -0.274 32.309 32.500 0.138 0.000 0.724 227 K HN 0.435 nan 8.250 nan 0.000 0.446 228 A N 1.690 124.603 122.820 0.154 0.000 1.877 228 A HA -0.147 4.174 4.320 0.001 0.000 0.216 228 A C 2.394 180.117 177.584 0.232 0.000 1.186 228 A CA 1.898 54.007 52.037 0.120 0.000 0.620 228 A CB -0.711 18.067 19.000 -0.370 0.000 0.822 228 A HN 0.325 nan 8.150 nan 0.000 0.443 229 A N -0.089 122.859 122.820 0.214 0.000 1.883 229 A HA 0.111 4.432 4.320 0.001 0.000 0.217 229 A C 2.523 180.132 177.584 0.042 0.000 1.186 229 A CA 2.279 54.370 52.037 0.089 0.000 0.624 229 A CB -1.099 17.888 19.000 -0.022 0.000 0.822 229 A HN 1.135 nan 8.150 nan 0.000 0.444 230 A N -0.285 122.565 122.820 0.050 0.000 1.940 230 A HA 0.130 4.450 4.320 0.001 0.000 0.219 230 A C 2.472 180.093 177.584 0.062 0.000 1.176 230 A CA 2.179 54.242 52.037 0.043 0.000 0.631 230 A CB -0.915 18.114 19.000 0.049 0.000 0.814 230 A HN 1.072 nan 8.150 nan 0.000 0.446 231 A N -0.215 122.657 122.820 0.087 0.000 1.929 231 A HA 0.005 4.326 4.320 0.001 0.000 0.216 231 A C 2.097 179.732 177.584 0.086 0.000 1.176 231 A CA 1.292 53.382 52.037 0.089 0.000 0.628 231 A CB -0.536 18.530 19.000 0.110 0.000 0.816 231 A HN 0.482 nan 8.150 nan 0.000 0.444 232 I N -0.677 119.950 120.570 0.095 0.000 2.163 232 I HA -0.305 3.866 4.170 0.001 0.000 0.243 232 I C 2.800 178.980 176.117 0.105 0.000 1.085 232 I CA 1.457 62.808 61.300 0.085 0.000 1.347 232 I CB -0.338 37.698 38.000 0.060 0.000 1.044 232 I HN 0.314 nan 8.210 nan 0.000 0.408 233 R N 0.309 120.873 120.500 0.107 0.000 2.081 233 R HA -0.150 4.190 4.340 0.001 0.000 0.235 233 R C 2.385 178.740 176.300 0.092 0.000 1.131 233 R CA 1.199 57.375 56.100 0.126 0.000 0.960 233 R CB -0.451 29.887 30.300 0.063 0.000 0.856 233 R HN 0.393 nan 8.270 nan 0.000 0.436 234 L N 0.542 121.805 121.223 0.068 0.000 2.017 234 L HA -0.188 4.152 4.340 0.001 0.000 0.208 234 L C 2.410 179.311 176.870 0.051 0.000 1.073 234 L CA 1.616 56.489 54.840 0.055 0.000 0.745 234 L CB -0.541 41.549 42.059 0.051 0.000 0.894 234 L HN 0.234 nan 8.230 nan 0.000 0.432 235 A N 0.051 122.903 122.820 0.054 0.000 1.883 235 A HA -0.232 4.089 4.320 0.001 0.000 0.217 235 A C 2.141 179.744 177.584 0.032 0.000 1.186 235 A CA 1.685 53.746 52.037 0.041 0.000 0.624 235 A CB -0.768 18.256 19.000 0.040 0.000 0.822 235 A HN 0.496 nan 8.150 nan 0.000 0.444 236 L N -0.618 120.630 121.223 0.041 0.000 2.141 236 L HA -0.160 4.180 4.340 0.001 0.000 0.209 236 L C 1.647 178.536 176.870 0.032 0.000 1.094 236 L CA 1.238 56.094 54.840 0.027 0.000 0.763 236 L CB -0.572 41.510 42.059 0.039 0.000 0.908 236 L HN 0.288 nan 8.230 nan 0.000 0.437 237 D N -0.822 119.607 120.400 0.049 0.000 2.312 237 D HA -0.041 4.599 4.640 0.001 0.000 0.211 237 D C 0.742 177.059 176.300 0.029 0.000 0.964 237 D CA 0.579 54.604 54.000 0.042 0.000 0.877 237 D CB -0.031 40.798 40.800 0.049 0.000 0.924 237 D HN 0.191 nan 8.370 nan 0.000 0.515 238 T N 0.736 115.305 114.554 0.026 0.000 2.832 238 T HA 0.039 4.389 4.350 0.001 0.000 0.296 238 T C 1.296 176.004 174.700 0.012 0.000 0.968 238 T CA -0.295 61.816 62.100 0.020 0.000 1.107 238 T CB 2.141 71.021 68.868 0.021 0.000 0.916 238 T HN -0.069 nan 8.240 nan 0.000 0.517 239 E N 3.173 123.379 120.200 0.010 0.000 2.038 239 E HA -0.106 4.244 4.350 0.001 0.000 0.195 239 E C 1.290 177.891 176.600 0.001 0.000 1.000 239 E CA 1.674 58.078 56.400 0.006 0.000 0.803 239 E CB -0.140 29.564 29.700 0.006 0.000 0.750 239 E HN 0.672 nan 8.360 nan 0.000 0.448 240 K N 1.017 121.418 120.400 0.003 0.000 2.150 240 K HA 0.218 4.538 4.320 0.001 0.000 0.261 240 K C -0.278 176.323 176.600 0.002 0.000 1.127 240 K CA 0.239 56.526 56.287 0.000 0.000 0.989 240 K CB -0.538 31.963 32.500 0.002 0.000 1.475 240 K HN 0.138 nan 8.250 nan 0.000 0.391 241 T N 5.696 120.249 114.554 -0.002 0.000 2.853 241 T HA 0.214 4.565 4.350 0.001 0.000 0.298 241 T C -1.705 172.995 174.700 -0.001 0.000 0.978 241 T CA -0.544 61.555 62.100 -0.001 0.000 1.152 241 T CB 0.622 69.484 68.868 -0.011 0.000 0.914 241 T HN 0.605 nan 8.240 nan 0.000 0.539 242 P HA 0.098 nan 4.420 nan 0.000 0.272 242 P C 0.870 178.171 177.300 0.000 0.000 1.223 242 P CA -0.581 62.524 63.100 0.008 0.000 0.784 242 P CB 0.711 32.422 31.700 0.019 0.000 0.923 243 L N 1.642 122.864 121.223 -0.001 0.000 2.093 243 L HA -0.000 4.340 4.340 0.001 0.000 0.208 243 L C 0.964 177.831 176.870 -0.005 0.000 1.085 243 L CA 1.696 56.531 54.840 -0.009 0.000 0.755 243 L CB -0.319 41.734 42.059 -0.009 0.000 0.904 243 L HN 0.348 nan 8.230 nan 0.000 0.435 244 R N -0.514 119.992 120.500 0.010 0.000 2.621 244 R HA 0.541 4.882 4.340 0.001 0.000 0.292 244 R C -1.699 174.623 176.300 0.037 0.000 0.969 244 R CA -0.836 55.276 56.100 0.020 0.000 0.887 244 R CB 2.048 32.366 30.300 0.029 0.000 1.180 244 R HN 0.004 nan 8.270 nan 0.000 0.450 245 L N 2.641 123.892 121.223 0.047 0.000 2.427 245 L HA 0.502 4.843 4.340 0.001 0.000 0.264 245 L C -0.688 176.242 176.870 0.099 0.000 0.989 245 L CA -0.239 54.643 54.840 0.069 0.000 0.865 245 L CB 1.456 43.554 42.059 0.065 0.000 1.209 245 L HN 0.787 nan 8.230 nan 0.000 0.430 246 A N 5.496 128.385 122.820 0.115 0.000 2.407 246 A HA 0.643 4.963 4.320 0.001 0.000 0.248 246 A C -0.705 176.986 177.584 0.177 0.000 1.082 246 A CA -0.063 52.069 52.037 0.158 0.000 0.785 246 A CB 0.157 19.252 19.000 0.158 0.000 1.020 246 A HN 0.723 nan 8.150 nan 0.000 0.489 247 L N 1.692 123.057 121.223 0.236 0.000 2.409 247 L HA 0.690 5.030 4.340 0.001 0.000 0.272 247 L C 0.408 177.509 176.870 0.385 0.000 0.980 247 L CA -0.101 54.918 54.840 0.298 0.000 0.826 247 L CB 1.804 44.030 42.059 0.278 0.000 1.268 247 L HN 1.336 nan 8.230 nan 0.000 0.407 248 G N 1.426 110.375 108.800 0.248 0.000 2.785 248 G HA2 -0.054 3.906 3.960 0.001 0.000 0.686 248 G HA3 -0.054 3.906 3.960 0.001 0.000 0.686 248 G C 0.599 175.538 174.900 0.066 0.000 1.155 248 G CA -0.350 44.804 45.100 0.090 0.000 0.760 248 G HN 0.949 nan 8.290 nan 0.000 0.624 249 G N 0.881 109.678 108.800 -0.006 0.000 2.442 249 G HA2 -0.120 3.841 3.960 0.001 0.000 0.219 249 G HA3 -0.120 3.841 3.960 0.001 0.000 0.219 249 G C 1.509 176.373 174.900 -0.059 0.000 1.141 249 G CA 2.011 47.094 45.100 -0.029 0.000 0.763 249 G HN 1.241 nan 8.290 nan 0.000 0.554 250 D N 1.709 122.068 120.400 -0.068 0.000 2.123 250 D HA -0.027 4.613 4.640 0.001 0.000 0.196 250 D C 2.507 178.773 176.300 -0.056 0.000 0.992 250 D CA 1.423 55.340 54.000 -0.138 0.000 0.833 250 D CB -0.996 39.762 40.800 -0.070 0.000 0.954 250 D HN 0.340 nan 8.370 nan 0.000 0.455 251 A N 0.919 123.830 122.820 0.151 0.000 1.858 251 A HA -0.099 4.221 4.320 0.001 0.000 0.216 251 A C 2.628 180.326 177.584 0.190 0.000 1.190 251 A CA 1.919 54.131 52.037 0.292 0.000 0.617 251 A CB -1.014 18.246 19.000 0.433 0.000 0.827 251 A HN 0.178 nan 8.150 nan 0.000 0.443 252 V N 0.787 120.772 119.914 0.118 0.000 2.324 252 V HA -0.290 3.830 4.120 0.001 0.000 0.250 252 V C 2.207 178.322 176.094 0.035 0.000 1.060 252 V CA 2.460 64.809 62.300 0.081 0.000 1.042 252 V CB -0.857 30.996 31.823 0.051 0.000 0.650 252 V HN 0.519 nan 8.190 nan 0.000 0.450 253 D N -0.610 119.756 120.400 -0.056 0.000 2.117 253 D HA -0.124 4.516 4.640 0.001 0.000 0.198 253 D C 1.998 178.223 176.300 -0.126 0.000 0.982 253 D CA 1.204 55.121 54.000 -0.139 0.000 0.828 253 D CB -0.305 40.328 40.800 -0.278 0.000 0.967 253 D HN 0.418 nan 8.370 nan 0.000 0.464 254 F N 0.794 120.668 119.950 -0.127 0.000 2.134 254 F HA -0.064 4.464 4.527 0.001 0.000 0.299 254 F C 2.412 178.241 175.800 0.048 0.000 1.097 254 F CA 0.681 58.613 58.000 -0.114 0.000 1.264 254 F CB -0.594 38.186 39.000 -0.367 0.000 1.001 254 F HN -0.066 nan 8.300 nan 0.000 0.479 255 L N -0.616 120.765 121.223 0.264 0.000 2.056 255 L HA -0.190 4.151 4.340 0.001 0.000 0.207 255 L C 2.618 179.607 176.870 0.198 0.000 1.078 255 L CA 1.815 56.799 54.840 0.241 0.000 0.749 255 L CB -1.197 40.987 42.059 0.208 0.000 0.901 255 L HN 0.268 nan 8.230 nan 0.000 0.433 256 T N -3.230 111.402 114.554 0.131 0.000 2.867 256 T HA -0.070 4.280 4.350 0.001 0.000 0.268 256 T C 1.967 176.723 174.700 0.094 0.000 1.057 256 T CA 0.870 63.027 62.100 0.095 0.000 1.136 256 T CB -0.824 68.074 68.868 0.051 0.000 0.874 256 T HN 0.365 nan 8.240 nan 0.000 0.466 257 G N 0.829 109.688 108.800 0.099 0.000 2.446 257 G HA2 -0.321 3.640 3.960 0.001 0.000 0.217 257 G HA3 -0.321 3.640 3.960 0.001 0.000 0.217 257 G C 1.568 176.557 174.900 0.149 0.000 1.168 257 G CA 1.001 46.161 45.100 0.100 0.000 0.771 257 G HN 0.662 nan 8.290 nan 0.000 0.551 258 H N 0.598 119.742 119.070 0.124 0.000 2.326 258 H HA 0.057 4.613 4.556 0.001 0.000 0.301 258 H C 2.721 178.104 175.328 0.092 0.000 1.081 258 H CA 1.349 57.471 56.048 0.124 0.000 1.334 258 H CB -0.071 29.785 29.762 0.157 0.000 1.385 258 H HN 0.296 nan 8.280 nan 0.000 0.504 259 L N 0.546 121.871 121.223 0.170 0.000 2.083 259 L HA -0.194 4.146 4.340 0.001 0.000 0.209 259 L C 2.395 179.277 176.870 0.019 0.000 1.083 259 L CA 1.299 56.190 54.840 0.085 0.000 0.752 259 L CB -0.382 41.741 42.059 0.106 0.000 0.899 259 L HN 0.202 nan 8.230 nan 0.000 0.433 260 D N -0.302 120.115 120.400 0.029 0.000 2.104 260 D HA -0.178 4.462 4.640 0.001 0.000 0.194 260 D C 2.430 178.725 176.300 -0.009 0.000 0.994 260 D CA 1.878 55.886 54.000 0.014 0.000 0.830 260 D CB -0.191 40.620 40.800 0.020 0.000 0.959 260 D HN 0.375 nan 8.370 nan 0.000 0.452 261 S N 0.245 115.925 115.700 -0.033 0.000 2.368 261 S HA -0.103 4.367 4.470 0.001 0.000 0.224 261 S C 2.272 176.826 174.600 -0.077 0.000 1.029 261 S CA 1.033 59.205 58.200 -0.047 0.000 0.988 261 S CB -0.642 62.531 63.200 -0.045 0.000 0.838 261 S HN 0.086 nan 8.310 nan 0.000 0.462 262 V N 2.392 122.209 119.914 -0.162 0.000 2.343 262 V HA -0.123 3.997 4.120 0.001 0.000 0.247 262 V C 2.959 179.034 176.094 -0.033 0.000 1.051 262 V CA 2.189 64.413 62.300 -0.127 0.000 1.036 262 V CB -0.987 30.729 31.823 -0.178 0.000 0.654 262 V HN 0.479 nan 8.190 nan 0.000 0.451 263 R N 1.187 121.677 120.500 -0.017 0.000 2.073 263 R HA -0.112 4.228 4.340 0.001 0.000 0.234 263 R C 2.162 178.477 176.300 0.024 0.000 1.134 263 R CA 2.019 58.126 56.100 0.011 0.000 0.952 263 R CB -1.028 29.281 30.300 0.015 0.000 0.850 263 R HN 0.441 nan 8.270 nan 0.000 0.433 264 A N 0.065 122.898 122.820 0.022 0.000 1.933 264 A HA -0.162 4.159 4.320 0.001 0.000 0.218 264 A C 2.137 179.764 177.584 0.071 0.000 1.175 264 A CA 1.697 53.756 52.037 0.037 0.000 0.628 264 A CB -0.545 18.473 19.000 0.030 0.000 0.814 264 A HN 0.575 nan 8.150 nan 0.000 0.444 265 E N -0.935 119.312 120.200 0.080 0.000 2.076 265 E HA -0.107 4.243 4.350 0.001 0.000 0.190 265 E C 1.843 178.559 176.600 0.194 0.000 0.979 265 E CA 0.539 57.031 56.400 0.154 0.000 0.807 265 E CB -0.094 29.655 29.700 0.082 0.000 0.761 265 E HN 0.355 nan 8.360 nan 0.000 0.454 266 L N 1.008 122.295 121.223 0.107 0.000 2.012 266 L HA -0.190 4.150 4.340 0.001 0.000 0.210 266 L C 2.331 179.270 176.870 0.116 0.000 1.073 266 L CA 1.928 56.830 54.840 0.104 0.000 0.748 266 L CB -1.165 40.929 42.059 0.058 0.000 0.891 266 L HN 0.183 nan 8.230 nan 0.000 0.431 267 T N -1.131 113.473 114.554 0.083 0.000 2.708 267 T HA -0.223 4.127 4.350 0.001 0.000 0.266 267 T C 1.744 176.472 174.700 0.047 0.000 1.037 267 T CA 1.496 63.628 62.100 0.054 0.000 1.146 267 T CB -0.115 68.772 68.868 0.033 0.000 0.865 267 T HN 0.288 nan 8.240 nan 0.000 0.435 268 E N -0.058 120.180 120.200 0.062 0.000 2.118 268 E HA -0.141 4.210 4.350 0.001 0.000 0.195 268 E C 1.100 177.607 176.600 -0.155 0.000 0.992 268 E CA 1.335 57.713 56.400 -0.036 0.000 0.804 268 E CB -0.235 29.478 29.700 0.021 0.000 0.741 268 E HN 0.700 nan 8.360 nan 0.000 0.458 269 W N 0.095 121.395 121.300 -0.001 0.000 3.132 269 W HA 0.334 4.995 4.660 0.001 0.000 0.364 269 W C 1.665 178.185 176.519 0.001 0.000 1.129 269 W CA -0.332 57.013 57.345 0.000 0.000 1.815 269 W CB 0.233 29.693 29.460 0.001 0.000 1.099 269 W HN 0.149 nan 8.180 nan 0.000 0.605 270 E N 1.497 121.786 120.200 0.147 0.000 2.070 270 E HA -0.312 4.039 4.350 0.001 0.000 0.197 270 E C 2.474 179.118 176.600 0.073 0.000 1.004 270 E CA 2.618 59.076 56.400 0.096 0.000 0.805 270 E CB 0.209 29.942 29.700 0.055 0.000 0.744 270 E HN 0.227 nan 8.360 nan 0.000 0.451 271 K N 0.312 120.735 120.400 0.038 0.000 2.026 271 K HA -0.110 4.210 4.320 0.001 0.000 0.208 271 K C 2.149 178.778 176.600 0.049 0.000 1.048 271 K CA 1.573 57.873 56.287 0.021 0.000 0.929 271 K CB -1.283 31.206 32.500 -0.019 0.000 0.713 271 K HN 0.097 nan 8.250 nan 0.000 0.439 272 V N 1.637 121.600 119.914 0.082 0.000 2.252 272 V HA -0.301 3.820 4.120 0.001 0.000 0.249 272 V C 2.732 178.909 176.094 0.138 0.000 1.056 272 V CA 2.496 64.883 62.300 0.145 0.000 1.022 272 V CB -0.607 31.406 31.823 0.317 0.000 0.641 272 V HN 0.645 nan 8.190 nan 0.000 0.445 273 S N -0.429 115.364 115.700 0.155 0.000 2.359 273 S HA -0.255 4.216 4.470 0.001 0.000 0.223 273 S C 2.017 176.657 174.600 0.068 0.000 1.039 273 S CA 1.837 60.101 58.200 0.106 0.000 1.042 273 S CB -0.389 62.875 63.200 0.105 0.000 0.915 273 S HN 0.545 nan 8.310 nan 0.000 0.439 274 R N 0.424 120.960 120.500 0.060 0.000 2.235 274 R HA 0.033 4.373 4.340 0.001 0.000 0.213 274 R C 2.358 178.679 176.300 0.035 0.000 1.059 274 R CA 0.749 56.873 56.100 0.040 0.000 0.997 274 R CB -0.432 29.887 30.300 0.032 0.000 0.884 274 R HN 0.451 nan 8.270 nan 0.000 0.462 275 G N 0.573 109.398 108.800 0.042 0.000 2.598 275 G HA2 -0.189 3.772 3.960 0.001 0.000 0.215 275 G HA3 -0.189 3.772 3.960 0.001 0.000 0.215 275 G C 1.321 176.241 174.900 0.034 0.000 1.131 275 G CA 0.959 46.081 45.100 0.035 0.000 0.785 275 G HN 0.387 nan 8.290 nan 0.000 0.539 276 T N -1.875 112.701 114.554 0.037 0.000 3.129 276 T HA 0.120 4.471 4.350 0.001 0.000 0.251 276 T C 0.320 175.033 174.700 0.022 0.000 1.117 276 T CA -0.369 61.749 62.100 0.030 0.000 1.034 276 T CB 0.132 69.019 68.868 0.032 0.000 0.968 276 T HN 0.019 nan 8.240 nan 0.000 0.526 277 D N 1.646 122.058 120.400 0.021 0.000 2.423 277 D HA 0.337 4.977 4.640 0.001 0.000 0.238 277 D C 0.681 176.989 176.300 0.014 0.000 1.142 277 D CA 0.171 54.181 54.000 0.016 0.000 0.884 277 D CB 0.359 41.167 40.800 0.015 0.000 1.199 277 D HN 0.374 nan 8.370 nan 0.000 0.438 278 F N 0.000 119.957 119.950 0.011 0.000 2.286 278 F HA 0.000 4.527 4.527 0.001 0.000 0.279 278 F CA 0.000 58.006 58.000 0.009 0.000 1.383 278 F CB 0.000 39.005 39.000 0.008 0.000 1.145 278 F HN 0.000 nan 8.300 nan 0.000 0.574