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 1ed3_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP RFIAVGYVDD TEFVRFDSDA ENPRMEPRAR DATA SEQUENCE WMEREGPEYW EQQTRIAKEW EQIYRVDLRT LRGYYNQSEG GSHTIQEMYG DATA SEQUENCE cDVGSDGSLL RGYRQDAYDG RDYIALNEDL KTWTAADFAA QITRNKWERA DATA SEQUENCE RYAERLRAYL EGTcVEWLSR YLELGKETLL RSDPPEAHVT LHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEDLTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VEHEGLPKPL SQRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.728 174.900 -0.287 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 S N -0.816 114.690 115.700 -0.324 0.000 2.707 2 S HA 0.837 5.307 4.470 0.000 0.000 0.276 2 S C -0.389 173.847 174.600 -0.606 0.000 1.179 2 S CA -0.407 57.614 58.200 -0.298 0.000 0.992 2 S CB 1.470 64.593 63.200 -0.129 0.000 1.030 2 S HN 0.792 nan 8.310 nan 0.000 0.554 3 H N -0.625 118.460 119.070 0.024 0.000 2.966 3 H HA 0.723 5.279 4.556 -0.000 0.000 0.330 3 H C -0.894 174.475 175.328 0.069 0.000 1.292 3 H CA -0.487 55.585 56.048 0.040 0.000 1.127 3 H CB 1.683 31.461 29.762 0.027 0.000 1.863 3 H HN 0.915 nan 8.280 nan 0.000 0.543 4 S N 0.866 116.711 115.700 0.242 0.000 2.537 4 S HA 0.447 4.917 4.470 0.000 0.000 0.270 4 S C -1.786 172.948 174.600 0.223 0.000 1.142 4 S CA -0.879 57.450 58.200 0.215 0.000 0.870 4 S CB 2.074 65.414 63.200 0.234 0.000 1.112 4 S HN 0.398 nan 8.310 nan 0.000 0.466 5 L N 2.479 123.839 121.223 0.227 0.000 2.319 5 L HA 0.748 5.088 4.340 0.000 0.000 0.281 5 L C -0.552 176.465 176.870 0.244 0.000 1.005 5 L CA -0.171 54.811 54.840 0.237 0.000 0.828 5 L CB 1.028 43.267 42.059 0.300 0.000 1.227 5 L HN 0.897 nan 8.230 nan 0.000 0.415 6 R N 4.009 124.626 120.500 0.195 0.000 2.795 6 R HA 0.586 4.926 4.340 0.000 0.000 0.275 6 R C -1.707 174.586 176.300 -0.013 0.000 0.981 6 R CA -0.795 55.449 56.100 0.239 0.000 0.917 6 R CB 2.227 32.823 30.300 0.493 0.000 1.202 6 R HN 0.489 nan 8.270 nan 0.000 0.469 7 Y N 0.807 121.126 120.300 0.032 0.000 2.462 7 Y HA 0.466 5.016 4.550 -0.000 0.000 0.346 7 Y C -0.670 175.186 175.900 -0.073 0.000 0.976 7 Y CA -0.613 57.389 58.100 -0.163 0.000 1.044 7 Y CB 1.775 39.769 38.460 -0.778 0.000 1.230 7 Y HN 0.410 nan 8.280 nan 0.000 0.455 8 F N 3.215 123.125 119.950 -0.068 0.000 2.477 8 F HA 0.475 5.002 4.527 -0.000 0.000 0.335 8 F C -1.079 174.744 175.800 0.037 0.000 1.130 8 F CA -1.063 56.911 58.000 -0.044 0.000 0.948 8 F CB 1.209 40.293 39.000 0.140 0.000 1.154 8 F HN 0.316 nan 8.300 nan 0.000 0.439 9 Y N 1.022 121.314 120.300 -0.014 0.000 2.420 9 Y HA 0.637 5.187 4.550 -0.000 0.000 0.334 9 Y C 0.118 175.933 175.900 -0.141 0.000 1.094 9 Y CA -1.897 56.068 58.100 -0.224 0.000 1.126 9 Y CB 2.138 40.425 38.460 -0.289 0.000 1.217 9 Y HN 0.364 nan 8.280 nan 0.000 0.462 10 T N 1.707 116.178 114.554 -0.138 0.000 2.971 10 T HA 0.776 5.126 4.350 0.000 0.000 0.304 10 T C -1.218 173.473 174.700 -0.016 0.000 1.038 10 T CA -0.757 61.343 62.100 -0.000 0.000 1.007 10 T CB 1.559 70.427 68.868 -0.000 0.000 1.055 10 T HN 0.715 nan 8.240 nan 0.000 0.451 11 A N 2.438 125.398 122.820 0.233 0.000 2.381 11 A HA 0.799 5.119 4.320 0.000 0.000 0.299 11 A C -1.074 176.663 177.584 0.255 0.000 1.049 11 A CA -0.641 51.603 52.037 0.347 0.000 0.715 11 A CB 1.283 20.715 19.000 0.719 0.000 1.222 11 A HN 0.666 nan 8.150 nan 0.000 0.428 12 V N 3.011 123.037 119.914 0.188 0.000 2.409 12 V HA 0.424 4.544 4.120 0.000 0.000 0.290 12 V C 0.460 176.632 176.094 0.130 0.000 1.017 12 V CA -0.472 61.906 62.300 0.130 0.000 0.841 12 V CB 1.540 33.406 31.823 0.072 0.000 1.003 12 V HN 1.062 nan 8.190 nan 0.000 0.426 13 S N 5.718 121.503 115.700 0.141 0.000 2.576 13 S HA 0.552 5.022 4.470 0.000 0.000 0.276 13 S C -0.008 174.643 174.600 0.085 0.000 1.339 13 S CA -0.728 57.550 58.200 0.129 0.000 1.039 13 S CB 0.928 64.226 63.200 0.164 0.000 0.902 13 S HN 0.669 nan 8.310 nan 0.000 0.516 14 R N 1.220 121.763 120.500 0.072 0.000 2.536 14 R HA 0.464 4.804 4.340 0.000 0.000 0.279 14 R C -2.671 173.655 176.300 0.044 0.000 1.001 14 R CA -2.070 54.058 56.100 0.047 0.000 1.027 14 R CB 0.166 30.490 30.300 0.039 0.000 1.096 14 R HN 0.428 nan 8.270 nan 0.000 0.502 15 P HA 0.016 nan 4.420 nan 0.000 0.271 15 P C 0.619 177.936 177.300 0.027 0.000 1.218 15 P CA 0.590 63.705 63.100 0.025 0.000 0.780 15 P CB 0.812 32.518 31.700 0.010 0.000 0.901 16 G N 2.409 111.227 108.800 0.030 0.000 3.024 16 G HA2 -0.281 3.679 3.960 0.000 0.000 0.339 16 G HA3 -0.281 3.679 3.960 0.000 0.000 0.339 16 G C -0.642 174.276 174.900 0.029 0.000 1.200 16 G CA 0.307 45.423 45.100 0.027 0.000 0.968 16 G HN 0.583 nan 8.290 nan 0.000 0.593 17 L N 0.600 121.838 121.223 0.025 0.000 2.455 17 L HA 0.718 5.058 4.340 0.000 0.000 0.264 17 L C 0.218 177.103 176.870 0.024 0.000 0.968 17 L CA -0.237 54.618 54.840 0.025 0.000 0.827 17 L CB 2.285 44.356 42.059 0.020 0.000 1.317 17 L HN 1.748 nan 8.230 nan 0.000 0.407 18 G N 1.340 110.157 108.800 0.028 0.000 2.308 18 G HA2 0.162 4.122 3.960 0.000 0.000 0.288 18 G HA3 0.162 4.122 3.960 0.000 0.000 0.288 18 G C -1.521 173.402 174.900 0.038 0.000 1.722 18 G CA -0.891 44.226 45.100 0.028 0.000 0.924 18 G HN 0.327 nan 8.290 nan 0.000 0.732 19 E N 1.277 121.500 120.200 0.038 0.000 2.415 19 E HA 0.250 4.600 4.350 0.000 0.000 0.262 19 E C -2.050 174.590 176.600 0.068 0.000 1.038 19 E CA -1.120 55.311 56.400 0.051 0.000 0.921 19 E CB 0.598 30.326 29.700 0.046 0.000 0.950 19 E HN 0.233 nan 8.360 nan 0.000 0.438 20 P HA 0.072 nan 4.420 nan 0.000 0.271 20 P C -0.111 177.267 177.300 0.131 0.000 1.233 20 P CA -0.022 63.151 63.100 0.121 0.000 0.789 20 P CB 0.568 32.367 31.700 0.164 0.000 0.951 21 R N 1.484 122.062 120.500 0.131 0.000 2.486 21 R HA 0.584 4.924 4.340 0.000 0.000 0.286 21 R C -1.481 174.944 176.300 0.207 0.000 0.999 21 R CA -0.541 55.630 56.100 0.117 0.000 0.993 21 R CB 0.340 30.672 30.300 0.052 0.000 1.084 21 R HN 0.416 nan 8.270 nan 0.000 0.487 22 F N 5.308 125.268 119.950 0.018 0.000 2.562 22 F HA 0.509 5.036 4.527 -0.000 0.000 0.319 22 F C -1.514 174.281 175.800 -0.008 0.000 1.154 22 F CA -0.692 57.326 58.000 0.030 0.000 0.931 22 F CB 1.151 40.202 39.000 0.086 0.000 1.198 22 F HN 0.330 nan 8.300 nan 0.000 0.444 23 I N 5.592 125.759 120.570 -0.671 0.000 2.498 23 I HA 0.725 4.895 4.170 0.000 0.000 0.290 23 I C -0.812 174.943 176.117 -0.604 0.000 1.032 23 I CA -0.994 60.021 61.300 -0.476 0.000 1.073 23 I CB 2.014 39.869 38.000 -0.240 0.000 1.251 23 I HN 0.751 nan 8.210 nan 0.000 0.426 24 A N 5.979 128.631 122.820 -0.279 0.000 2.335 24 A HA 0.741 5.061 4.320 0.000 0.000 0.304 24 A C -1.104 176.504 177.584 0.040 0.000 1.118 24 A CA -0.604 51.395 52.037 -0.064 0.000 0.757 24 A CB 1.708 20.692 19.000 -0.025 0.000 1.188 24 A HN 0.561 nan 8.150 nan 0.000 0.460 25 V N 2.063 121.999 119.914 0.035 0.000 2.769 25 V HA 0.955 5.075 4.120 0.000 0.000 0.312 25 V C 0.180 176.135 176.094 -0.232 0.000 1.061 25 V CA 0.279 62.472 62.300 -0.178 0.000 0.931 25 V CB 1.872 33.488 31.823 -0.344 0.000 1.010 25 V HN 1.364 nan 8.190 nan 0.000 0.433 26 G N 4.289 112.787 108.800 -0.502 0.000 2.416 26 G HA2 0.713 4.673 3.960 0.000 0.000 0.329 26 G HA3 0.713 4.673 3.960 0.000 0.000 0.329 26 G C -1.917 172.612 174.900 -0.619 0.000 1.173 26 G CA -0.513 44.204 45.100 -0.639 0.000 0.929 26 G HN 0.756 nan 8.290 nan 0.000 0.475 27 Y N -0.027 120.250 120.300 -0.039 0.000 2.512 27 Y HA 0.541 5.091 4.550 -0.000 0.000 0.348 27 Y C -0.267 175.762 175.900 0.214 0.000 0.990 27 Y CA -1.036 57.161 58.100 0.161 0.000 1.033 27 Y CB 2.857 41.304 38.460 -0.022 0.000 1.259 27 Y HN 0.351 nan 8.280 nan 0.000 0.461 28 V N 3.667 123.810 119.914 0.381 0.000 2.376 28 V HA 0.319 4.439 4.120 0.000 0.000 0.287 28 V C -0.345 175.905 176.094 0.259 0.000 1.015 28 V CA -0.773 61.654 62.300 0.212 0.000 0.834 28 V CB 0.581 32.436 31.823 0.053 0.000 1.001 28 V HN 0.987 nan 8.190 nan 0.000 0.428 29 D N 3.255 123.794 120.400 0.232 0.000 3.639 29 D HA -0.211 4.429 4.640 0.000 0.000 0.162 29 D C 0.300 176.701 176.300 0.167 0.000 1.054 29 D CA 1.438 55.558 54.000 0.199 0.000 1.085 29 D CB -0.270 40.676 40.800 0.244 0.000 0.547 29 D HN 0.643 nan 8.370 nan 0.000 0.595 30 D N 0.746 121.254 120.400 0.179 0.000 2.587 30 D HA 0.195 4.835 4.640 0.000 0.000 0.233 30 D C -0.480 176.029 176.300 0.348 0.000 1.213 30 D CA 0.403 54.502 54.000 0.164 0.000 0.827 30 D CB 0.212 41.060 40.800 0.081 0.000 1.006 30 D HN 0.030 nan 8.370 nan 0.000 0.490 31 T N 0.635 115.435 114.554 0.410 0.000 2.791 31 T HA 0.163 4.513 4.350 0.000 0.000 0.288 31 T C 0.038 174.988 174.700 0.416 0.000 0.999 31 T CA -0.594 61.756 62.100 0.417 0.000 0.952 31 T CB 2.273 71.400 68.868 0.432 0.000 0.938 31 T HN 0.006 nan 8.240 nan 0.000 0.444 32 E N 2.603 122.963 120.200 0.266 0.000 2.344 32 E HA 0.233 4.583 4.350 0.000 0.000 0.270 32 E C -0.075 176.520 176.600 -0.008 0.000 1.021 32 E CA -0.271 56.081 56.400 -0.081 0.000 0.887 32 E CB 0.372 29.920 29.700 -0.252 0.000 0.997 32 E HN 0.693 nan 8.360 nan 0.000 0.429 33 F N 3.245 123.033 119.950 -0.271 0.000 2.819 33 F HA 0.387 4.914 4.527 0.000 0.000 0.325 33 F C -0.579 175.074 175.800 -0.245 0.000 1.041 33 F CA -0.417 57.358 58.000 -0.376 0.000 1.184 33 F CB 0.517 39.197 39.000 -0.532 0.000 1.019 33 F HN 0.228 nan 8.300 nan 0.000 0.590 34 V N 1.315 120.688 119.914 -0.903 0.000 3.049 34 V HA 0.747 4.867 4.120 0.000 0.000 0.309 34 V C -1.492 174.400 176.094 -0.337 0.000 1.148 34 V CA -0.748 61.241 62.300 -0.519 0.000 0.990 34 V CB 2.431 33.923 31.823 -0.551 0.000 1.039 34 V HN 0.439 nan 8.190 nan 0.000 0.430 35 R N 3.750 124.172 120.500 -0.129 0.000 2.629 35 R HA 0.571 4.911 4.340 0.000 0.000 0.266 35 R C -2.595 173.741 176.300 0.060 0.000 1.051 35 R CA -0.502 55.550 56.100 -0.080 0.000 0.895 35 R CB 1.935 32.142 30.300 -0.154 0.000 1.246 35 R HN 0.692 nan 8.270 nan 0.000 0.459 36 F N 3.202 123.104 119.950 -0.079 0.000 2.539 36 F HA 0.469 4.996 4.527 0.000 0.000 0.318 36 F C -1.607 174.159 175.800 -0.056 0.000 1.135 36 F CA -0.613 57.366 58.000 -0.036 0.000 0.915 36 F CB 1.975 40.990 39.000 0.024 0.000 1.176 36 F HN 0.511 nan 8.300 nan 0.000 0.440 37 D N 3.087 122.989 120.400 -0.829 0.000 2.542 37 D HA 0.159 4.799 4.640 0.000 0.000 0.252 37 D C 0.555 176.389 176.300 -0.777 0.000 1.222 37 D CA -0.002 53.620 54.000 -0.630 0.000 0.895 37 D CB 2.023 42.626 40.800 -0.328 0.000 1.207 37 D HN 0.530 nan 8.370 nan 0.000 0.558 38 S N 2.474 117.816 115.700 -0.598 0.000 2.500 38 S HA -0.150 4.320 4.470 0.000 0.000 0.239 38 S C 0.830 175.332 174.600 -0.164 0.000 0.989 38 S CA 0.763 58.781 58.200 -0.302 0.000 0.951 38 S CB 0.047 63.269 63.200 0.036 0.000 0.759 38 S HN 0.338 nan 8.310 nan 0.000 0.523 39 D N 1.654 121.953 120.400 -0.168 0.000 2.328 39 D HA 0.450 5.090 4.640 0.000 0.000 0.221 39 D C 0.626 176.859 176.300 -0.111 0.000 1.072 39 D CA 0.338 54.276 54.000 -0.104 0.000 0.850 39 D CB 0.412 41.163 40.800 -0.081 0.000 0.922 39 D HN 0.607 nan 8.370 nan 0.000 0.516 40 A N 0.687 123.414 122.820 -0.155 0.000 2.351 40 A HA 0.163 4.483 4.320 0.000 0.000 0.257 40 A C 1.366 178.900 177.584 -0.083 0.000 1.087 40 A CA -0.364 51.597 52.037 -0.126 0.000 0.798 40 A CB 0.649 19.553 19.000 -0.159 0.000 1.033 40 A HN -0.101 nan 8.150 nan 0.000 0.488 41 E N 0.884 121.047 120.200 -0.063 0.000 2.114 41 E HA -0.187 4.163 4.350 0.000 0.000 0.199 41 E C -0.158 176.423 176.600 -0.032 0.000 1.008 41 E CA 1.795 58.170 56.400 -0.041 0.000 0.810 41 E CB -0.254 29.424 29.700 -0.037 0.000 0.739 41 E HN 0.677 nan 8.360 nan 0.000 0.456 42 N N 0.498 119.177 118.700 -0.036 0.000 2.716 42 N HA 0.213 4.953 4.740 0.000 0.000 0.253 42 N C -2.833 172.673 175.510 -0.006 0.000 1.170 42 N CA -1.150 51.893 53.050 -0.011 0.000 0.807 42 N CB 1.727 40.212 38.487 -0.004 0.000 1.183 42 N HN -0.168 nan 8.380 nan 0.000 0.524 43 P HA 0.027 nan 4.420 nan 0.000 0.261 43 P C -0.621 176.832 177.300 0.255 0.000 1.183 43 P CA 0.439 63.539 63.100 -0.000 0.000 0.761 43 P CB 0.489 32.207 31.700 0.030 0.000 0.785 44 R N 2.907 123.598 120.500 0.318 0.000 2.858 44 R HA 0.333 4.673 4.340 0.000 0.000 0.252 44 R C -1.123 175.396 176.300 0.365 0.000 1.063 44 R CA -0.945 55.364 56.100 0.348 0.000 0.955 44 R CB 0.663 31.051 30.300 0.147 0.000 1.259 44 R HN 0.304 nan 8.270 nan 0.000 0.477 45 M N 2.777 122.593 119.600 0.360 0.000 2.252 45 M HA 0.139 4.619 4.480 0.000 0.000 0.348 45 M C -0.820 175.584 176.300 0.173 0.000 1.334 45 M CA 1.341 56.838 55.300 0.328 0.000 1.071 45 M CB 0.410 33.195 32.600 0.309 0.000 1.763 45 M HN 0.452 nan 8.290 nan 0.000 0.452 46 E N 6.288 126.495 120.200 0.011 0.000 2.312 46 E HA 0.552 4.902 4.350 0.000 0.000 0.267 46 E C -2.559 173.855 176.600 -0.309 0.000 0.894 46 E CA -2.106 54.084 56.400 -0.350 0.000 0.773 46 E CB 1.679 31.227 29.700 -0.254 0.000 1.241 46 E HN 0.462 nan 8.360 nan 0.000 0.432 47 P HA 0.172 nan 4.420 nan 0.000 0.279 47 P C -0.372 176.821 177.300 -0.178 0.000 1.239 47 P CA -0.312 62.706 63.100 -0.136 0.000 0.789 47 P CB 1.105 32.738 31.700 -0.111 0.000 0.933 48 R N 0.783 121.175 120.500 -0.180 0.000 2.531 48 R HA 0.462 4.802 4.340 0.000 0.000 0.316 48 R C 0.304 176.471 176.300 -0.221 0.000 0.955 48 R CA -0.250 55.732 56.100 -0.196 0.000 1.120 48 R CB 0.577 30.750 30.300 -0.211 0.000 1.361 48 R HN 0.524 nan 8.270 nan 0.000 0.534 49 A N 0.870 123.488 122.820 -0.335 0.000 2.401 49 A HA 0.554 4.874 4.320 0.000 0.000 0.310 49 A C 0.692 178.023 177.584 -0.422 0.000 1.075 49 A CA -0.647 51.108 52.037 -0.471 0.000 0.746 49 A CB 1.684 20.110 19.000 -0.956 0.000 1.277 49 A HN -0.150 nan 8.150 nan 0.000 0.425 50 R N 1.572 121.932 120.500 -0.232 0.000 2.119 50 R HA -0.166 4.174 4.340 0.000 0.000 0.246 50 R C 1.675 177.979 176.300 0.006 0.000 1.146 50 R CA 2.153 58.212 56.100 -0.069 0.000 0.962 50 R CB -0.508 29.809 30.300 0.028 0.000 0.863 50 R HN 0.975 nan 8.270 nan 0.000 0.442 51 W N -1.036 120.311 121.300 0.078 0.000 2.961 51 W HA 0.067 4.727 4.660 0.000 0.000 0.240 51 W C 0.652 177.248 176.519 0.129 0.000 1.305 51 W CA -0.027 57.368 57.345 0.083 0.000 1.465 51 W CB -0.488 29.007 29.460 0.057 0.000 1.135 51 W HN -0.067 nan 8.180 nan 0.000 0.688 52 M N 0.747 120.362 119.600 0.026 0.000 2.461 52 M HA 0.059 4.539 4.480 0.000 0.000 0.255 52 M C 1.618 178.098 176.300 0.300 0.000 1.137 52 M CA 0.568 55.979 55.300 0.185 0.000 1.086 52 M CB -0.624 32.053 32.600 0.127 0.000 1.356 52 M HN 0.034 nan 8.290 nan 0.000 0.487 53 E N 0.434 120.736 120.200 0.169 0.000 2.273 53 E HA -0.211 4.139 4.350 0.000 0.000 0.198 53 E C 1.938 178.659 176.600 0.201 0.000 1.002 53 E CA 0.957 57.448 56.400 0.152 0.000 0.828 53 E CB -0.047 29.688 29.700 0.057 0.000 0.747 53 E HN 0.353 nan 8.360 nan 0.000 0.491 54 R N 0.825 121.447 120.500 0.204 0.000 2.276 54 R HA -0.020 4.320 4.340 0.000 0.000 0.196 54 R C -0.146 176.278 176.300 0.207 0.000 0.961 54 R CA 0.001 56.208 56.100 0.178 0.000 1.024 54 R CB 0.422 30.803 30.300 0.136 0.000 0.940 54 R HN -0.021 nan 8.270 nan 0.000 0.480 55 E N 0.835 121.187 120.200 0.254 0.000 2.452 55 E HA 0.006 4.356 4.350 0.000 0.000 0.261 55 E C 0.211 176.982 176.600 0.285 0.000 0.987 55 E CA 0.390 56.888 56.400 0.163 0.000 0.926 55 E CB 0.611 30.266 29.700 -0.075 0.000 0.934 55 E HN 0.330 nan 8.360 nan 0.000 0.452 56 G N 3.065 111.968 108.800 0.171 0.000 2.653 56 G HA2 0.142 4.102 3.960 0.000 0.000 0.265 56 G HA3 0.142 4.102 3.960 0.000 0.000 0.265 56 G C -1.518 173.554 174.900 0.288 0.000 1.237 56 G CA -0.892 44.337 45.100 0.215 0.000 0.946 56 G HN 0.329 nan 8.290 nan 0.000 0.522 57 P HA -0.015 nan 4.420 nan 0.000 0.222 57 P C 1.443 178.876 177.300 0.222 0.000 1.147 57 P CA 1.023 64.312 63.100 0.315 0.000 0.790 57 P CB 0.306 32.130 31.700 0.208 0.000 0.780 58 E N -1.187 119.104 120.200 0.151 0.000 2.021 58 E HA -0.263 4.087 4.350 0.000 0.000 0.200 58 E C 1.924 178.572 176.600 0.081 0.000 1.015 58 E CA 1.322 57.788 56.400 0.111 0.000 0.824 58 E CB -0.820 28.947 29.700 0.111 0.000 0.762 58 E HN 0.130 nan 8.360 nan 0.000 0.454 59 Y N -0.240 119.989 120.300 -0.117 0.000 2.040 59 Y HA -0.315 4.235 4.550 -0.000 0.000 0.275 59 Y C 1.885 177.622 175.900 -0.273 0.000 1.171 59 Y CA 2.470 60.407 58.100 -0.271 0.000 1.123 59 Y CB -0.740 37.404 38.460 -0.527 0.000 0.963 59 Y HN 0.229 nan 8.280 nan 0.000 0.493 60 W N 0.038 121.450 121.300 0.187 0.000 2.342 60 W HA -0.172 4.488 4.660 0.000 0.000 0.297 60 W C 2.429 178.937 176.519 -0.019 0.000 1.213 60 W CA 1.048 58.430 57.345 0.061 0.000 1.251 60 W CB -0.446 29.093 29.460 0.130 0.000 1.136 60 W HN 0.086 nan 8.180 nan 0.000 0.526 61 E N 0.773 121.078 120.200 0.175 0.000 2.046 61 E HA -0.231 4.119 4.350 0.000 0.000 0.190 61 E C 2.190 178.789 176.600 -0.002 0.000 0.982 61 E CA 2.012 58.467 56.400 0.092 0.000 0.800 61 E CB -0.564 29.188 29.700 0.087 0.000 0.756 61 E HN 0.508 nan 8.360 nan 0.000 0.449 62 Q N -0.081 119.686 119.800 -0.055 0.000 2.050 62 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 62 Q C 2.050 177.950 176.000 -0.167 0.000 0.980 62 Q CA 1.575 57.316 55.803 -0.103 0.000 0.840 62 Q CB -0.400 28.271 28.738 -0.111 0.000 0.898 62 Q HN 0.111 nan 8.270 nan 0.000 0.424 63 Q N 0.221 119.855 119.800 -0.277 0.000 2.124 63 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 63 Q C 2.176 178.071 176.000 -0.176 0.000 0.977 63 Q CA 1.968 57.594 55.803 -0.294 0.000 0.850 63 Q CB -0.376 28.068 28.738 -0.490 0.000 0.901 63 Q HN 0.551 nan 8.270 nan 0.000 0.429 64 T N 0.871 115.370 114.554 -0.092 0.000 2.867 64 T HA -0.071 4.279 4.350 0.000 0.000 0.268 64 T C 1.851 176.441 174.700 -0.182 0.000 1.057 64 T CA 0.806 62.842 62.100 -0.107 0.000 1.136 64 T CB 0.008 68.898 68.868 0.037 0.000 0.874 64 T HN 0.267 nan 8.240 nan 0.000 0.466 65 R N 0.604 121.030 120.500 -0.124 0.000 2.062 65 R HA -0.016 4.324 4.340 0.000 0.000 0.231 65 R C 2.371 178.574 176.300 -0.161 0.000 1.136 65 R CA 1.185 57.211 56.100 -0.123 0.000 0.948 65 R CB -0.481 29.767 30.300 -0.087 0.000 0.845 65 R HN 0.301 nan 8.270 nan 0.000 0.430 66 I N 1.157 121.644 120.570 -0.138 0.000 2.248 66 I HA -0.246 3.924 4.170 0.000 0.000 0.248 66 I C 2.528 178.614 176.117 -0.050 0.000 1.107 66 I CA 1.460 62.709 61.300 -0.084 0.000 1.373 66 I CB -1.661 36.322 38.000 -0.028 0.000 1.055 66 I HN 0.164 nan 8.210 nan 0.000 0.418 67 A N 1.031 123.723 122.820 -0.213 0.000 1.873 67 A HA -0.194 4.126 4.320 0.000 0.000 0.215 67 A C 2.360 179.617 177.584 -0.545 0.000 1.186 67 A CA 1.477 53.264 52.037 -0.417 0.000 0.616 67 A CB -0.550 17.911 19.000 -0.898 0.000 0.823 67 A HN 0.368 nan 8.150 nan 0.000 0.442 68 K N -0.197 119.891 120.400 -0.520 0.000 2.280 68 K HA -0.127 4.193 4.320 0.000 0.000 0.202 68 K C 1.822 178.260 176.600 -0.270 0.000 1.047 68 K CA 1.342 57.431 56.287 -0.330 0.000 0.942 68 K CB -0.103 32.291 32.500 -0.177 0.000 0.739 68 K HN 0.660 nan 8.250 nan 0.000 0.457 69 E N -0.227 119.806 120.200 -0.278 0.000 2.028 69 E HA -0.174 4.176 4.350 0.000 0.000 0.190 69 E C 1.785 178.156 176.600 -0.381 0.000 0.984 69 E CA 1.109 57.316 56.400 -0.322 0.000 0.800 69 E CB -0.150 29.319 29.700 -0.384 0.000 0.758 69 E HN 0.382 nan 8.360 nan 0.000 0.448 70 W N 1.878 122.959 121.300 -0.365 0.000 2.342 70 W HA -0.165 4.495 4.660 -0.000 0.000 0.297 70 W C 2.343 178.407 176.519 -0.758 0.000 1.213 70 W CA 1.181 58.266 57.345 -0.433 0.000 1.251 70 W CB -0.106 29.041 29.460 -0.521 0.000 1.136 70 W HN 0.201 nan 8.180 nan 0.000 0.526 71 E N 0.081 119.752 120.200 -0.881 0.000 2.118 71 E HA -0.291 4.059 4.350 0.000 0.000 0.195 71 E C 2.068 178.498 176.600 -0.283 0.000 0.992 71 E CA 1.462 57.329 56.400 -0.889 0.000 0.804 71 E CB -0.021 29.429 29.700 -0.416 0.000 0.741 71 E HN 0.190 nan 8.360 nan 0.000 0.458 72 Q N 0.465 120.144 119.800 -0.202 0.000 2.049 72 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 72 Q C 2.442 178.413 176.000 -0.049 0.000 0.971 72 Q CA 1.164 56.906 55.803 -0.102 0.000 0.833 72 Q CB -0.380 28.287 28.738 -0.119 0.000 0.896 72 Q HN 0.461 nan 8.270 nan 0.000 0.434 73 I N -0.117 120.419 120.570 -0.058 0.000 2.194 73 I HA -0.325 3.845 4.170 0.000 0.000 0.246 73 I C 2.063 178.259 176.117 0.131 0.000 1.093 73 I CA 1.462 62.773 61.300 0.018 0.000 1.355 73 I CB -0.421 37.591 38.000 0.021 0.000 1.046 73 I HN 0.137 nan 8.210 nan 0.000 0.413 74 Y N 0.833 121.155 120.300 0.037 0.000 2.242 74 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 74 Y C 2.730 178.679 175.900 0.082 0.000 1.137 74 Y CA 1.175 59.350 58.100 0.125 0.000 1.181 74 Y CB -0.439 38.150 38.460 0.216 0.000 0.989 74 Y HN 0.010 nan 8.280 nan 0.000 0.527 75 R N -0.759 119.834 120.500 0.155 0.000 2.091 75 R HA -0.157 4.183 4.340 0.000 0.000 0.238 75 R C 2.137 178.459 176.300 0.037 0.000 1.136 75 R CA 1.741 57.897 56.100 0.094 0.000 0.959 75 R CB -0.667 29.664 30.300 0.051 0.000 0.856 75 R HN 0.183 nan 8.270 nan 0.000 0.437 76 V N 1.434 121.350 119.914 0.003 0.000 2.307 76 V HA -0.230 3.890 4.120 0.000 0.000 0.245 76 V C 1.656 177.703 176.094 -0.079 0.000 1.045 76 V CA 1.880 64.156 62.300 -0.041 0.000 1.024 76 V CB -0.437 31.355 31.823 -0.051 0.000 0.651 76 V HN 0.305 nan 8.190 nan 0.000 0.449 77 D N 0.208 120.557 120.400 -0.085 0.000 2.149 77 D HA -0.161 4.479 4.640 0.000 0.000 0.198 77 D C 2.170 178.373 176.300 -0.163 0.000 0.990 77 D CA 1.216 55.123 54.000 -0.155 0.000 0.839 77 D CB -0.169 40.499 40.800 -0.219 0.000 0.948 77 D HN 0.350 nan 8.370 nan 0.000 0.460 78 L N 0.253 121.438 121.223 -0.062 0.000 2.046 78 L HA -0.162 4.178 4.340 0.000 0.000 0.208 78 L C 2.693 179.525 176.870 -0.064 0.000 1.077 78 L CA 1.102 55.946 54.840 0.007 0.000 0.747 78 L CB -0.226 41.902 42.059 0.115 0.000 0.896 78 L HN -0.072 nan 8.230 nan 0.000 0.432 79 R N -0.741 119.712 120.500 -0.078 0.000 2.066 79 R HA -0.117 4.223 4.340 0.000 0.000 0.232 79 R C 2.347 178.516 176.300 -0.218 0.000 1.131 79 R CA 1.914 57.950 56.100 -0.108 0.000 0.955 79 R CB -0.490 29.761 30.300 -0.081 0.000 0.851 79 R HN 0.273 nan 8.270 nan 0.000 0.432 80 T N 1.354 115.732 114.554 -0.295 0.000 2.652 80 T HA -0.125 4.225 4.350 0.000 0.000 0.267 80 T C 1.685 175.908 174.700 -0.796 0.000 1.039 80 T CA 1.185 62.959 62.100 -0.545 0.000 1.153 80 T CB -0.155 68.410 68.868 -0.504 0.000 0.863 80 T HN 0.127 nan 8.240 nan 0.000 0.428 81 L N 0.590 121.485 121.223 -0.546 0.000 2.201 81 L HA -0.024 4.316 4.340 0.000 0.000 0.212 81 L C 2.753 179.467 176.870 -0.260 0.000 1.105 81 L CA 1.217 55.797 54.840 -0.434 0.000 0.775 81 L CB -0.654 41.003 42.059 -0.671 0.000 0.913 81 L HN 0.232 nan 8.230 nan 0.000 0.440 82 R N 0.533 120.895 120.500 -0.229 0.000 2.120 82 R HA -0.116 4.224 4.340 0.000 0.000 0.234 82 R C 2.215 178.472 176.300 -0.071 0.000 1.123 82 R CA 1.368 57.398 56.100 -0.117 0.000 0.975 82 R CB -0.224 30.013 30.300 -0.105 0.000 0.866 82 R HN 0.324 nan 8.270 nan 0.000 0.446 83 G N -0.665 108.027 108.800 -0.179 0.000 2.395 83 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 83 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 83 G C 0.782 175.666 174.900 -0.026 0.000 1.177 83 G CA 0.270 45.287 45.100 -0.138 0.000 0.794 83 G HN 0.260 nan 8.290 nan 0.000 0.532 84 Y N 0.151 120.390 120.300 -0.101 0.000 2.165 84 Y HA -0.087 4.463 4.550 0.000 0.000 0.286 84 Y C 2.173 178.022 175.900 -0.084 0.000 1.155 84 Y CA 0.444 58.449 58.100 -0.158 0.000 1.164 84 Y CB -0.824 37.405 38.460 -0.385 0.000 0.978 84 Y HN 0.337 nan 8.280 nan 0.000 0.513 85 Y N -0.664 119.770 120.300 0.224 0.000 2.466 85 Y HA 0.108 4.658 4.550 0.000 0.000 0.272 85 Y C 0.805 176.805 175.900 0.167 0.000 1.169 85 Y CA -0.069 58.180 58.100 0.248 0.000 1.285 85 Y CB -0.468 38.095 38.460 0.172 0.000 1.078 85 Y HN 0.088 nan 8.280 nan 0.000 0.523 86 N N 1.692 120.520 118.700 0.212 0.000 2.714 86 N HA -0.236 4.504 4.740 0.000 0.000 0.253 86 N C -0.863 174.723 175.510 0.127 0.000 1.024 86 N CA 0.309 53.437 53.050 0.128 0.000 0.726 86 N CB -0.527 38.026 38.487 0.111 0.000 0.908 86 N HN 0.464 nan 8.380 nan 0.000 0.542 87 Q N -0.161 119.706 119.800 0.113 0.000 2.222 87 Q HA 0.454 4.794 4.340 0.000 0.000 0.252 87 Q C -0.264 175.778 176.000 0.069 0.000 0.926 87 Q CA -0.722 55.139 55.803 0.097 0.000 0.899 87 Q CB 1.337 30.108 28.738 0.055 0.000 1.250 87 Q HN 0.235 nan 8.270 nan 0.000 0.441 88 S N 2.118 117.871 115.700 0.088 0.000 2.533 88 S HA 0.019 4.489 4.470 0.000 0.000 0.282 88 S C -0.068 174.583 174.600 0.085 0.000 1.304 88 S CA -0.297 57.948 58.200 0.074 0.000 1.063 88 S CB 0.349 63.592 63.200 0.073 0.000 0.881 88 S HN 0.420 nan 8.310 nan 0.000 0.493 89 E N 1.151 121.387 120.200 0.059 0.000 2.470 89 E HA 0.250 4.600 4.350 0.000 0.000 0.258 89 E C 1.423 178.073 176.600 0.083 0.000 1.295 89 E CA 0.422 56.859 56.400 0.063 0.000 1.032 89 E CB 0.036 29.758 29.700 0.037 0.000 0.980 89 E HN 0.892 nan 8.360 nan 0.000 0.500 90 G N -0.390 108.459 108.800 0.082 0.000 2.189 90 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 90 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 90 G C 0.533 175.488 174.900 0.091 0.000 0.975 90 G CA 0.263 45.408 45.100 0.075 0.000 0.644 90 G HN 0.746 nan 8.290 nan 0.000 0.537 91 G N -0.734 108.158 108.800 0.153 0.000 2.588 91 G HA2 0.529 4.489 3.960 0.000 0.000 0.281 91 G HA3 0.529 4.489 3.960 0.000 0.000 0.281 91 G C 0.029 174.986 174.900 0.096 0.000 1.236 91 G CA 0.711 45.890 45.100 0.131 0.000 0.969 91 G HN 0.986 nan 8.290 nan 0.000 0.504 92 S N -0.394 115.232 115.700 -0.123 0.000 2.474 92 S HA 0.533 5.003 4.470 0.000 0.000 0.321 92 S C -0.665 173.709 174.600 -0.378 0.000 1.080 92 S CA -0.736 57.392 58.200 -0.121 0.000 1.106 92 S CB -0.076 63.064 63.200 -0.101 0.000 0.984 92 S HN 0.549 nan 8.310 nan 0.000 0.464 93 H N 1.795 120.864 119.070 -0.000 0.000 2.907 93 H HA 0.532 5.088 4.556 0.000 0.000 0.361 93 H C -0.624 174.668 175.328 -0.060 0.000 1.194 93 H CA -0.659 55.339 56.048 -0.083 0.000 1.152 93 H CB 2.146 31.892 29.762 -0.025 0.000 1.867 93 H HN 0.425 nan 8.280 nan 0.000 0.561 94 T N 1.865 116.377 114.554 -0.069 0.000 2.893 94 T HA 0.498 4.848 4.350 0.000 0.000 0.293 94 T C -0.169 174.578 174.700 0.078 0.000 1.027 94 T CA -0.587 61.525 62.100 0.020 0.000 0.988 94 T CB 1.198 70.058 68.868 -0.013 0.000 1.043 94 T HN 0.294 nan 8.240 nan 0.000 0.461 95 I N 2.954 123.673 120.570 0.248 0.000 2.466 95 I HA 0.416 4.586 4.170 0.000 0.000 0.289 95 I C -0.395 175.949 176.117 0.379 0.000 1.026 95 I CA -0.766 60.729 61.300 0.324 0.000 1.078 95 I CB 2.053 40.250 38.000 0.328 0.000 1.249 95 I HN 0.409 nan 8.210 nan 0.000 0.429 96 Q N 5.197 125.170 119.800 0.289 0.000 2.353 96 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 96 Q C -1.129 175.018 176.000 0.244 0.000 1.045 96 Q CA -0.752 55.197 55.803 0.244 0.000 0.811 96 Q CB 3.413 32.236 28.738 0.142 0.000 1.305 96 Q HN 0.542 nan 8.270 nan 0.000 0.447 97 E N 2.712 123.034 120.200 0.203 0.000 2.314 97 E HA 0.584 4.934 4.350 0.000 0.000 0.272 97 E C -1.560 174.945 176.600 -0.160 0.000 0.884 97 E CA -0.522 55.951 56.400 0.122 0.000 0.753 97 E CB 1.657 31.524 29.700 0.279 0.000 1.213 97 E HN 0.515 nan 8.360 nan 0.000 0.432 98 M N 3.953 123.435 119.600 -0.196 0.000 2.326 98 M HA 0.392 4.872 4.480 0.000 0.000 0.292 98 M C -1.698 174.558 176.300 -0.075 0.000 1.081 98 M CA -0.875 54.155 55.300 -0.450 0.000 0.919 98 M CB 1.842 34.042 32.600 -0.666 0.000 1.634 98 M HN 0.562 nan 8.290 nan 0.000 0.451 99 Y N 0.361 120.622 120.300 -0.066 0.000 2.571 99 Y HA 0.982 5.532 4.550 0.000 0.000 0.341 99 Y C -0.589 175.463 175.900 0.254 0.000 1.076 99 Y CA -0.903 57.268 58.100 0.119 0.000 1.029 99 Y CB 1.533 39.977 38.460 -0.028 0.000 1.308 99 Y HN 0.840 nan 8.280 nan 0.000 0.461 100 G N -0.384 108.651 108.800 0.393 0.000 2.317 100 G HA2 0.484 4.444 3.960 0.000 0.000 0.293 100 G HA3 0.484 4.444 3.960 0.000 0.000 0.293 100 G C -1.650 173.003 174.900 -0.412 0.000 1.287 100 G CA -0.426 44.812 45.100 0.230 0.000 0.850 100 G HN 1.630 nan 8.290 nan 0.000 0.515 101 c N -0.933 117.560 118.600 -0.177 0.000 2.802 101 c HA 0.894 5.464 4.570 0.000 0.000 0.307 101 c C -1.378 172.703 174.090 -0.016 0.000 1.222 101 c CA -1.215 54.967 56.329 -0.246 0.000 1.580 101 c CB 1.849 44.303 42.510 -0.095 0.000 2.119 101 c HN 0.659 nan 8.230 nan 0.000 0.479 102 D N 1.587 121.996 120.400 0.014 0.000 2.408 102 D HA 0.656 5.296 4.640 0.000 0.000 0.243 102 D C -0.484 175.849 176.300 0.056 0.000 1.075 102 D CA 0.015 54.080 54.000 0.109 0.000 0.832 102 D CB 2.136 43.042 40.800 0.177 0.000 1.162 102 D HN 0.560 nan 8.370 nan 0.000 0.515 103 V N 0.792 120.743 119.914 0.063 0.000 2.815 103 V HA 0.785 4.905 4.120 0.000 0.000 0.314 103 V C 0.871 176.985 176.094 0.033 0.000 1.064 103 V CA -0.954 61.371 62.300 0.042 0.000 0.952 103 V CB 2.146 33.998 31.823 0.048 0.000 1.020 103 V HN 0.555 nan 8.190 nan 0.000 0.439 104 G N 0.550 109.360 108.800 0.016 0.000 2.451 104 G HA2 0.428 4.388 3.960 0.000 0.000 0.303 104 G HA3 0.428 4.388 3.960 0.000 0.000 0.303 104 G C 1.024 175.933 174.900 0.015 0.000 1.166 104 G CA 0.291 45.392 45.100 0.001 0.000 0.884 104 G HN 0.990 nan 8.290 nan 0.000 0.514 105 S N -0.006 115.698 115.700 0.007 0.000 2.441 105 S HA -0.205 4.265 4.470 0.000 0.000 0.242 105 S C 1.242 175.852 174.600 0.016 0.000 1.018 105 S CA 1.720 59.938 58.200 0.029 0.000 0.988 105 S CB -0.164 63.041 63.200 0.009 0.000 0.778 105 S HN 0.733 nan 8.310 nan 0.000 0.498 106 D N 0.294 120.696 120.400 0.003 0.000 2.561 106 D HA 0.240 4.880 4.640 0.000 0.000 0.232 106 D C 1.236 177.532 176.300 -0.008 0.000 1.198 106 D CA 0.282 54.278 54.000 -0.005 0.000 0.826 106 D CB -0.551 40.243 40.800 -0.009 0.000 0.992 106 D HN 0.482 nan 8.370 nan 0.000 0.490 107 G N 1.365 110.164 108.800 -0.002 0.000 2.219 107 G HA2 -0.357 3.603 3.960 0.000 0.000 0.271 107 G HA3 -0.357 3.603 3.960 0.000 0.000 0.271 107 G C 0.444 175.338 174.900 -0.010 0.000 0.991 107 G CA 0.873 45.968 45.100 -0.008 0.000 0.685 107 G HN 0.735 nan 8.290 nan 0.000 0.531 108 S N -0.286 115.409 115.700 -0.008 0.000 2.474 108 S HA 0.551 5.021 4.470 0.000 0.000 0.276 108 S C 0.365 174.961 174.600 -0.007 0.000 1.227 108 S CA -0.584 57.610 58.200 -0.010 0.000 1.050 108 S CB 1.943 65.137 63.200 -0.010 0.000 0.939 108 S HN 1.258 nan 8.310 nan 0.000 0.490 109 L N 5.217 126.432 121.223 -0.012 0.000 2.791 109 L HA 0.101 4.441 4.340 0.000 0.000 0.276 109 L C 0.851 177.717 176.870 -0.007 0.000 1.136 109 L CA 0.352 55.183 54.840 -0.015 0.000 1.008 109 L CB -0.619 41.422 42.059 -0.029 0.000 1.348 109 L HN 0.907 nan 8.230 nan 0.000 0.476 110 L N 4.912 126.139 121.223 0.006 0.000 2.093 110 L HA -0.015 4.325 4.340 0.000 0.000 0.208 110 L C 0.913 177.797 176.870 0.023 0.000 1.085 110 L CA 1.008 55.858 54.840 0.016 0.000 0.755 110 L CB -0.330 41.746 42.059 0.028 0.000 0.904 110 L HN 0.824 nan 8.230 nan 0.000 0.435 111 R N -1.620 118.894 120.500 0.022 0.000 2.833 111 R HA 0.473 4.813 4.340 0.000 0.000 0.259 111 R C -0.969 175.289 176.300 -0.071 0.000 1.047 111 R CA -0.471 55.644 56.100 0.025 0.000 0.916 111 R CB 0.274 30.638 30.300 0.106 0.000 1.259 111 R HN -0.118 nan 8.270 nan 0.000 0.482 112 G N 1.407 110.138 108.800 -0.115 0.000 2.454 112 G HA2 0.757 4.717 3.960 0.000 0.000 0.329 112 G HA3 0.757 4.717 3.960 0.000 0.000 0.329 112 G C -1.516 173.258 174.900 -0.210 0.000 1.177 112 G CA -0.839 44.079 45.100 -0.303 0.000 0.951 112 G HN 0.643 nan 8.290 nan 0.000 0.485 113 Y N -1.522 118.812 120.300 0.056 0.000 2.558 113 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 113 Y C -0.723 175.223 175.900 0.077 0.000 1.125 113 Y CA -1.926 56.198 58.100 0.039 0.000 1.039 113 Y CB 1.697 40.178 38.460 0.036 0.000 1.331 113 Y HN 0.616 nan 8.280 nan 0.000 0.456 114 R N 3.042 123.694 120.500 0.254 0.000 2.912 114 R HA 0.323 4.663 4.340 0.000 0.000 0.278 114 R C -1.925 174.524 176.300 0.248 0.000 1.533 114 R CA -0.307 55.932 56.100 0.231 0.000 1.061 114 R CB 1.388 31.742 30.300 0.090 0.000 1.313 114 R HN 1.077 nan 8.270 nan 0.000 0.443 115 Q N 2.466 122.400 119.800 0.223 0.000 2.387 115 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 115 Q C -1.173 174.958 176.000 0.218 0.000 1.089 115 Q CA -1.124 54.813 55.803 0.224 0.000 0.824 115 Q CB 2.853 31.675 28.738 0.140 0.000 1.367 115 Q HN 0.295 nan 8.270 nan 0.000 0.443 116 D N -0.107 120.460 120.400 0.278 0.000 2.533 116 D HA 0.799 5.439 4.640 0.000 0.000 0.247 116 D C -1.200 175.254 176.300 0.257 0.000 1.056 116 D CA -0.621 53.547 54.000 0.278 0.000 1.054 116 D CB 2.168 43.181 40.800 0.356 0.000 1.400 116 D HN 0.716 nan 8.370 nan 0.000 0.533 117 A N 0.335 123.295 122.820 0.233 0.000 2.566 117 A HA 0.469 4.789 4.320 0.000 0.000 0.297 117 A C -2.146 175.566 177.584 0.213 0.000 1.059 117 A CA -0.640 51.531 52.037 0.223 0.000 0.691 117 A CB 1.344 20.431 19.000 0.144 0.000 1.282 117 A HN 0.447 nan 8.150 nan 0.000 0.401 118 Y N 1.739 122.086 120.300 0.078 0.000 2.328 118 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 118 Y C 0.087 176.001 175.900 0.023 0.000 0.960 118 Y CA -0.586 57.518 58.100 0.007 0.000 1.134 118 Y CB 1.028 39.464 38.460 -0.040 0.000 1.166 118 Y HN 0.878 nan 8.280 nan 0.000 0.464 119 D N 4.541 124.657 120.400 -0.475 0.000 2.837 119 D HA -0.192 4.448 4.640 0.000 0.000 0.230 119 D C 1.135 177.348 176.300 -0.145 0.000 1.152 119 D CA 1.905 55.682 54.000 -0.371 0.000 0.736 119 D CB -1.170 39.342 40.800 -0.480 0.000 1.084 119 D HN 1.246 nan 8.370 nan 0.000 0.429 120 G N -0.839 107.927 108.800 -0.058 0.000 2.175 120 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 120 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 120 G C 0.286 175.200 174.900 0.023 0.000 0.982 120 G CA 0.334 45.428 45.100 -0.009 0.000 0.641 120 G HN 0.428 nan 8.290 nan 0.000 0.527 121 R N 0.897 121.425 120.500 0.047 0.000 2.514 121 R HA 0.387 4.727 4.340 0.000 0.000 0.301 121 R C -0.735 175.653 176.300 0.147 0.000 0.962 121 R CA -0.932 55.217 56.100 0.081 0.000 0.882 121 R CB 1.034 31.378 30.300 0.073 0.000 1.143 121 R HN 0.169 nan 8.270 nan 0.000 0.452 122 D N 1.485 121.963 120.400 0.130 0.000 2.515 122 D HA -0.124 4.516 4.640 0.000 0.000 0.232 122 D C 0.183 176.628 176.300 0.243 0.000 1.157 122 D CA 0.868 54.967 54.000 0.165 0.000 0.871 122 D CB 0.658 41.526 40.800 0.114 0.000 1.200 122 D HN 0.493 nan 8.370 nan 0.000 0.466 123 Y N 1.169 121.538 120.300 0.115 0.000 3.154 123 Y HA 0.400 4.950 4.550 0.000 0.000 0.179 123 Y C 0.022 175.972 175.900 0.083 0.000 0.900 123 Y CA -0.193 57.965 58.100 0.098 0.000 1.743 123 Y CB 0.504 39.041 38.460 0.128 0.000 1.362 123 Y HN 0.385 nan 8.280 nan 0.000 0.414 124 I N 1.170 121.948 120.570 0.347 0.000 2.647 124 I HA 0.697 4.867 4.170 0.000 0.000 0.295 124 I C -1.577 174.798 176.117 0.429 0.000 1.078 124 I CA -0.929 60.543 61.300 0.287 0.000 1.048 124 I CB 1.903 40.050 38.000 0.244 0.000 1.239 124 I HN 0.316 nan 8.210 nan 0.000 0.421 125 A N 6.572 129.649 122.820 0.428 0.000 2.486 125 A HA 0.620 4.940 4.320 0.000 0.000 0.300 125 A C -1.681 176.107 177.584 0.339 0.000 1.048 125 A CA -0.539 51.723 52.037 0.375 0.000 0.696 125 A CB 1.600 20.733 19.000 0.222 0.000 1.278 125 A HN 0.628 nan 8.150 nan 0.000 0.405 126 L N 2.583 123.898 121.223 0.154 0.000 2.360 126 L HA 0.245 4.585 4.340 0.000 0.000 0.276 126 L C 0.145 176.950 176.870 -0.110 0.000 1.121 126 L CA -0.027 54.669 54.840 -0.240 0.000 0.845 126 L CB 0.135 41.955 42.059 -0.399 0.000 1.143 126 L HN 0.719 nan 8.230 nan 0.000 0.452 127 N N 3.389 122.006 118.700 -0.140 0.000 2.371 127 N HA -0.054 4.686 4.740 0.000 0.000 0.243 127 N C 0.664 176.134 175.510 -0.067 0.000 1.287 127 N CA -0.106 52.910 53.050 -0.056 0.000 0.911 127 N CB 0.467 38.928 38.487 -0.043 0.000 1.142 127 N HN 0.677 nan 8.380 nan 0.000 0.451 128 E N 0.209 120.398 120.200 -0.019 0.000 2.401 128 E HA -0.203 4.147 4.350 0.000 0.000 0.199 128 E C 0.365 176.941 176.600 -0.040 0.000 1.023 128 E CA 0.876 57.270 56.400 -0.010 0.000 0.859 128 E CB 0.095 29.804 29.700 0.016 0.000 0.780 128 E HN 0.518 nan 8.360 nan 0.000 0.523 129 D N 0.132 120.497 120.400 -0.058 0.000 2.347 129 D HA -0.177 4.463 4.640 0.000 0.000 0.215 129 D C 1.165 177.408 176.300 -0.095 0.000 0.976 129 D CA 0.372 54.335 54.000 -0.062 0.000 0.884 129 D CB -0.330 40.439 40.800 -0.052 0.000 0.915 129 D HN 0.366 nan 8.370 nan 0.000 0.526 130 L N -1.552 119.584 121.223 -0.145 0.000 4.232 130 L HA -0.298 4.042 4.340 0.000 0.000 0.415 130 L C 1.030 177.768 176.870 -0.220 0.000 1.168 130 L CA 0.935 55.656 54.840 -0.198 0.000 0.966 130 L CB -1.716 40.262 42.059 -0.135 0.000 2.052 130 L HN 0.176 nan 8.230 nan 0.000 0.887 131 K N -1.721 118.549 120.400 -0.216 0.000 2.493 131 K HA 0.236 4.556 4.320 0.000 0.000 0.201 131 K C 0.688 177.174 176.600 -0.190 0.000 1.355 131 K CA 0.786 56.978 56.287 -0.159 0.000 0.953 131 K CB 0.909 33.369 32.500 -0.066 0.000 1.316 131 K HN 0.232 nan 8.250 nan 0.000 0.522 132 T N 0.170 114.595 114.554 -0.216 0.000 2.949 132 T HA 0.479 4.829 4.350 0.000 0.000 0.287 132 T C -1.143 173.404 174.700 -0.256 0.000 1.034 132 T CA -0.653 61.376 62.100 -0.118 0.000 1.018 132 T CB 1.086 69.970 68.868 0.028 0.000 1.135 132 T HN 0.049 nan 8.240 nan 0.000 0.532 133 W N 0.032 121.386 121.300 0.088 0.000 2.799 133 W HA 0.604 5.264 4.660 -0.000 0.000 0.349 133 W C -0.448 176.109 176.519 0.064 0.000 1.100 133 W CA -0.780 56.627 57.345 0.103 0.000 1.174 133 W CB 1.000 30.556 29.460 0.160 0.000 1.427 133 W HN 0.395 nan 8.180 nan 0.000 0.547 134 T N 2.014 116.757 114.554 0.316 0.000 2.786 134 T HA 0.689 5.039 4.350 0.000 0.000 0.283 134 T C -0.512 174.267 174.700 0.131 0.000 0.992 134 T CA -0.481 61.722 62.100 0.171 0.000 0.954 134 T CB 1.009 69.951 68.868 0.123 0.000 0.934 134 T HN 0.521 nan 8.240 nan 0.000 0.440 135 A N 1.923 124.766 122.820 0.037 0.000 2.304 135 A HA 0.776 5.096 4.320 0.000 0.000 0.323 135 A C 1.227 178.762 177.584 -0.082 0.000 1.195 135 A CA -0.598 51.390 52.037 -0.082 0.000 0.826 135 A CB 0.705 19.603 19.000 -0.170 0.000 1.184 135 A HN 0.955 nan 8.150 nan 0.000 0.496 136 A N 2.067 124.820 122.820 -0.112 0.000 1.970 136 A HA 0.322 4.642 4.320 0.000 0.000 0.216 136 A C 0.672 178.210 177.584 -0.076 0.000 1.170 136 A CA 1.767 53.772 52.037 -0.053 0.000 0.645 136 A CB -0.342 18.659 19.000 0.001 0.000 0.816 136 A HN 0.958 nan 8.150 nan 0.000 0.447 137 D N -4.130 116.156 120.400 -0.191 0.000 2.759 137 D HA 0.339 4.979 4.640 0.000 0.000 0.321 137 D C 0.598 176.715 176.300 -0.305 0.000 1.267 137 D CA -0.193 53.699 54.000 -0.180 0.000 0.933 137 D CB -0.367 40.335 40.800 -0.164 0.000 1.431 137 D HN 0.111 nan 8.370 nan 0.000 0.504 138 F N -0.238 119.616 119.950 -0.160 0.000 2.126 138 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 138 F C 2.191 177.760 175.800 -0.386 0.000 1.096 138 F CA 1.462 59.326 58.000 -0.227 0.000 1.255 138 F CB -1.298 37.600 39.000 -0.171 0.000 0.997 138 F HN 0.369 nan 8.300 nan 0.000 0.479 139 A N 1.460 123.402 122.820 -1.462 0.000 1.851 139 A HA -0.064 4.256 4.320 0.000 0.000 0.216 139 A C 2.553 179.545 177.584 -0.987 0.000 1.195 139 A CA 2.546 53.859 52.037 -1.206 0.000 0.622 139 A CB -1.664 16.440 19.000 -1.493 0.000 0.831 139 A HN 0.651 nan 8.150 nan 0.000 0.444 140 A N -0.764 121.343 122.820 -1.189 0.000 1.948 140 A HA -0.270 4.050 4.320 0.000 0.000 0.220 140 A C 2.093 179.251 177.584 -0.710 0.000 1.177 140 A CA 1.848 53.104 52.037 -1.303 0.000 0.636 140 A CB -0.680 17.595 19.000 -1.207 0.000 0.815 140 A HN 0.716 nan 8.150 nan 0.000 0.449 141 Q N -0.595 118.893 119.800 -0.521 0.000 2.124 141 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 141 Q C 2.022 177.803 176.000 -0.365 0.000 0.977 141 Q CA 1.430 57.032 55.803 -0.336 0.000 0.850 141 Q CB -0.377 28.238 28.738 -0.205 0.000 0.901 141 Q HN 0.771 nan 8.270 nan 0.000 0.429 142 I N 0.453 120.739 120.570 -0.473 0.000 2.127 142 I HA -0.288 3.882 4.170 0.000 0.000 0.241 142 I C 2.223 178.043 176.117 -0.495 0.000 1.075 142 I CA 1.353 62.361 61.300 -0.486 0.000 1.334 142 I CB -0.543 37.009 38.000 -0.747 0.000 1.040 142 I HN 0.215 nan 8.210 nan 0.000 0.405 143 T N 0.376 114.552 114.554 -0.631 0.000 2.643 143 T HA -0.237 4.113 4.350 0.000 0.000 0.264 143 T C 1.958 176.201 174.700 -0.762 0.000 1.045 143 T CA 1.523 63.163 62.100 -0.766 0.000 1.155 143 T CB -0.415 67.870 68.868 -0.971 0.000 0.863 143 T HN 0.291 nan 8.240 nan 0.000 0.420 144 R N 1.320 121.431 120.500 -0.649 0.000 2.162 144 R HA -0.277 4.063 4.340 0.000 0.000 0.245 144 R C 2.375 178.492 176.300 -0.305 0.000 1.129 144 R CA 2.254 58.064 56.100 -0.483 0.000 0.940 144 R CB -0.596 29.537 30.300 -0.279 0.000 0.875 144 R HN 0.364 nan 8.270 nan 0.000 0.437 145 N N 0.883 119.442 118.700 -0.235 0.000 2.069 145 N HA -0.244 4.496 4.740 0.000 0.000 0.191 145 N C 1.739 177.189 175.510 -0.100 0.000 1.031 145 N CA 2.200 55.174 53.050 -0.128 0.000 0.852 145 N CB -0.190 38.220 38.487 -0.129 0.000 1.018 145 N HN 0.329 nan 8.380 nan 0.000 0.423 146 K N -0.088 120.209 120.400 -0.171 0.000 2.032 146 K HA -0.138 4.182 4.320 0.000 0.000 0.209 146 K C 1.934 178.562 176.600 0.047 0.000 1.048 146 K CA 1.526 57.752 56.287 -0.102 0.000 0.927 146 K CB -0.679 31.703 32.500 -0.196 0.000 0.712 146 K HN 0.176 nan 8.250 nan 0.000 0.441 147 W N 1.822 122.999 121.300 -0.205 0.000 2.465 147 W HA 0.026 4.686 4.660 -0.000 0.000 0.268 147 W C 1.635 178.155 176.519 0.002 0.000 1.242 147 W CA 0.961 58.203 57.345 -0.172 0.000 1.248 147 W CB -0.371 28.801 29.460 -0.479 0.000 1.118 147 W HN 0.367 nan 8.180 nan 0.000 0.587 148 E N -0.268 120.048 120.200 0.193 0.000 2.112 148 E HA -0.106 4.244 4.350 0.000 0.000 0.190 148 E C 2.182 178.886 176.600 0.173 0.000 0.979 148 E CA 0.641 57.184 56.400 0.239 0.000 0.814 148 E CB -0.165 29.647 29.700 0.186 0.000 0.762 148 E HN -0.023 nan 8.360 nan 0.000 0.460 149 R N 0.475 121.044 120.500 0.114 0.000 2.193 149 R HA -0.003 4.337 4.340 0.000 0.000 0.229 149 R C 1.673 178.031 176.300 0.096 0.000 1.110 149 R CA 1.042 57.193 56.100 0.084 0.000 0.988 149 R CB -0.235 30.093 30.300 0.047 0.000 0.871 149 R HN 0.121 nan 8.270 nan 0.000 0.458 150 A N 0.426 123.325 122.820 0.133 0.000 2.348 150 A HA 0.115 4.435 4.320 0.000 0.000 0.224 150 A C 0.366 178.047 177.584 0.161 0.000 1.227 150 A CA -0.248 51.863 52.037 0.123 0.000 0.885 150 A CB 0.080 19.143 19.000 0.104 0.000 0.933 150 A HN 0.282 nan 8.150 nan 0.000 0.506 151 R N -2.399 118.224 120.500 0.206 0.000 3.641 151 R HA -0.296 4.044 4.340 0.000 0.000 0.286 151 R C 0.728 177.191 176.300 0.272 0.000 1.153 151 R CA 1.052 57.283 56.100 0.218 0.000 0.775 151 R CB -2.899 27.485 30.300 0.139 0.000 1.215 151 R HN 0.740 nan 8.270 nan 0.000 0.474 152 Y N 0.952 121.343 120.300 0.152 0.000 2.151 152 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 152 Y C 2.593 178.582 175.900 0.148 0.000 1.166 152 Y CA 1.658 59.799 58.100 0.068 0.000 1.163 152 Y CB -0.154 38.207 38.460 -0.165 0.000 0.974 152 Y HN 0.453 nan 8.280 nan 0.000 0.511 153 A N 0.410 123.436 122.820 0.343 0.000 1.958 153 A HA -0.326 3.994 4.320 0.000 0.000 0.221 153 A C 1.904 179.436 177.584 -0.086 0.000 1.178 153 A CA 2.279 54.319 52.037 0.005 0.000 0.642 153 A CB -0.820 18.160 19.000 -0.034 0.000 0.816 153 A HN 0.696 nan 8.150 nan 0.000 0.453 154 E N -0.968 119.237 120.200 0.008 0.000 2.077 154 E HA -0.193 4.157 4.350 0.000 0.000 0.193 154 E C 2.382 178.965 176.600 -0.028 0.000 0.989 154 E CA 0.939 57.336 56.400 -0.005 0.000 0.800 154 E CB -0.175 29.546 29.700 0.036 0.000 0.746 154 E HN 0.420 nan 8.360 nan 0.000 0.452 155 R N 0.509 120.991 120.500 -0.030 0.000 2.073 155 R HA -0.113 4.227 4.340 0.000 0.000 0.234 155 R C 2.495 178.733 176.300 -0.102 0.000 1.134 155 R CA 0.928 57.004 56.100 -0.039 0.000 0.952 155 R CB -0.642 29.657 30.300 -0.002 0.000 0.850 155 R HN 0.231 nan 8.270 nan 0.000 0.433 156 L N 0.091 121.167 121.223 -0.246 0.000 2.046 156 L HA -0.147 4.193 4.340 0.000 0.000 0.208 156 L C 2.846 179.652 176.870 -0.106 0.000 1.077 156 L CA 1.368 56.057 54.840 -0.251 0.000 0.747 156 L CB -0.441 41.375 42.059 -0.405 0.000 0.896 156 L HN 0.148 nan 8.230 nan 0.000 0.432 157 R N 0.183 120.613 120.500 -0.117 0.000 2.105 157 R HA -0.207 4.133 4.340 0.000 0.000 0.239 157 R C 2.298 178.585 176.300 -0.022 0.000 1.135 157 R CA 1.411 57.465 56.100 -0.076 0.000 0.967 157 R CB -0.243 30.008 30.300 -0.080 0.000 0.861 157 R HN 0.374 nan 8.270 nan 0.000 0.442 158 A N 0.141 122.961 122.820 -0.000 0.000 1.883 158 A HA -0.240 4.080 4.320 0.000 0.000 0.217 158 A C 2.000 179.625 177.584 0.069 0.000 1.186 158 A CA 1.476 53.532 52.037 0.031 0.000 0.624 158 A CB -0.926 18.099 19.000 0.042 0.000 0.822 158 A HN 0.610 nan 8.150 nan 0.000 0.444 159 Y N 0.631 120.909 120.300 -0.037 0.000 2.089 159 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 159 Y C 2.044 177.949 175.900 0.009 0.000 1.139 159 Y CA 1.988 60.084 58.100 -0.007 0.000 1.123 159 Y CB -0.442 37.986 38.460 -0.053 0.000 0.980 159 Y HN 0.205 nan 8.280 nan 0.000 0.493 160 L N 0.074 121.355 121.223 0.097 0.000 2.081 160 L HA -0.263 4.077 4.340 0.000 0.000 0.212 160 L C 2.101 178.923 176.870 -0.081 0.000 1.080 160 L CA 2.041 56.873 54.840 -0.013 0.000 0.754 160 L CB -0.570 41.480 42.059 -0.016 0.000 0.893 160 L HN 0.383 nan 8.230 nan 0.000 0.433 161 E N -0.868 119.297 120.200 -0.058 0.000 2.340 161 E HA 0.030 4.380 4.350 0.000 0.000 0.194 161 E C 1.753 178.321 176.600 -0.053 0.000 0.996 161 E CA 0.473 56.841 56.400 -0.052 0.000 0.869 161 E CB 0.255 29.933 29.700 -0.036 0.000 0.835 161 E HN 0.527 nan 8.360 nan 0.000 0.493 162 G N 0.678 109.442 108.800 -0.060 0.000 2.601 162 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 162 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 162 G C 1.336 176.200 174.900 -0.060 0.000 2.067 162 G CA 0.499 45.575 45.100 -0.040 0.000 0.774 162 G HN 0.023 nan 8.290 nan 0.000 0.729 163 T N 0.638 115.161 114.554 -0.051 0.000 2.624 163 T HA -0.340 4.010 4.350 0.000 0.000 0.266 163 T C 2.281 176.943 174.700 -0.063 0.000 1.050 163 T CA 1.813 63.926 62.100 0.022 0.000 1.163 163 T CB -0.965 67.883 68.868 -0.033 0.000 0.861 163 T HN 0.389 nan 8.240 nan 0.000 0.443 164 c N 1.210 119.486 118.600 -0.541 0.000 2.388 164 c HA -0.111 4.459 4.570 0.000 0.000 0.277 164 c C 2.835 176.919 174.090 -0.009 0.000 1.210 164 c CA 1.147 57.297 56.329 -0.298 0.000 1.743 164 c CB -1.326 40.987 42.510 -0.330 0.000 2.047 164 c HN 0.474 nan 8.230 nan 0.000 0.458 165 V N 1.046 120.929 119.914 -0.051 0.000 2.287 165 V HA -0.232 3.888 4.120 0.000 0.000 0.248 165 V C 2.589 178.667 176.094 -0.026 0.000 1.053 165 V CA 2.453 64.741 62.300 -0.020 0.000 1.027 165 V CB -1.031 30.768 31.823 -0.039 0.000 0.646 165 V HN 0.669 nan 8.190 nan 0.000 0.447 166 E N -0.807 119.369 120.200 -0.040 0.000 2.051 166 E HA -0.257 4.093 4.350 0.000 0.000 0.192 166 E C 2.075 178.518 176.600 -0.262 0.000 0.991 166 E CA 1.980 58.291 56.400 -0.148 0.000 0.799 166 E CB -0.202 29.393 29.700 -0.175 0.000 0.748 166 E HN 0.724 nan 8.360 nan 0.000 0.449 167 W N 0.821 122.027 121.300 -0.156 0.000 2.388 167 W HA -0.113 4.547 4.660 0.000 0.000 0.294 167 W C 2.297 178.590 176.519 -0.377 0.000 1.212 167 W CA 0.626 57.785 57.345 -0.310 0.000 1.271 167 W CB -0.584 28.785 29.460 -0.152 0.000 1.126 167 W HN 0.225 nan 8.180 nan 0.000 0.535 168 L N 0.200 121.486 121.223 0.105 0.000 2.042 168 L HA -0.209 4.131 4.340 0.000 0.000 0.210 168 L C 2.440 179.277 176.870 -0.055 0.000 1.076 168 L CA 2.490 57.402 54.840 0.120 0.000 0.749 168 L CB -1.472 40.661 42.059 0.123 0.000 0.893 168 L HN -0.069 nan 8.230 nan 0.000 0.432 169 S N -1.090 114.539 115.700 -0.119 0.000 2.399 169 S HA -0.178 4.292 4.470 0.000 0.000 0.231 169 S C 2.254 176.710 174.600 -0.240 0.000 1.022 169 S CA 0.832 58.933 58.200 -0.165 0.000 0.983 169 S CB -0.415 62.690 63.200 -0.159 0.000 0.803 169 S HN 0.476 nan 8.310 nan 0.000 0.480 170 R N 0.030 120.321 120.500 -0.349 0.000 2.062 170 R HA 0.010 4.350 4.340 0.000 0.000 0.229 170 R C 1.910 178.020 176.300 -0.317 0.000 1.128 170 R CA 1.572 57.428 56.100 -0.407 0.000 0.960 170 R CB -1.228 28.685 30.300 -0.646 0.000 0.855 170 R HN 0.512 nan 8.270 nan 0.000 0.432 171 Y N 1.046 121.249 120.300 -0.163 0.000 2.165 171 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 171 Y C 2.387 177.923 175.900 -0.606 0.000 1.155 171 Y CA 0.882 58.783 58.100 -0.330 0.000 1.164 171 Y CB -0.811 37.457 38.460 -0.320 0.000 0.978 171 Y HN -0.026 nan 8.280 nan 0.000 0.513 172 L N -0.252 120.786 121.223 -0.308 0.000 2.131 172 L HA -0.232 4.108 4.340 0.000 0.000 0.210 172 L C 2.463 179.108 176.870 -0.375 0.000 1.092 172 L CA 1.825 56.426 54.840 -0.399 0.000 0.759 172 L CB -0.426 41.427 42.059 -0.342 0.000 0.903 172 L HN 0.211 nan 8.230 nan 0.000 0.435 173 E N 0.747 120.772 120.200 -0.292 0.000 2.047 173 E HA -0.206 4.144 4.350 0.000 0.000 0.191 173 E C 2.213 178.673 176.600 -0.233 0.000 0.987 173 E CA 1.218 57.480 56.400 -0.229 0.000 0.799 173 E CB -0.243 29.345 29.700 -0.188 0.000 0.752 173 E HN 0.365 nan 8.360 nan 0.000 0.449 174 L N -0.439 120.635 121.223 -0.248 0.000 2.083 174 L HA -0.002 4.338 4.340 0.000 0.000 0.209 174 L C 1.899 178.590 176.870 -0.299 0.000 1.083 174 L CA 1.244 55.991 54.840 -0.155 0.000 0.752 174 L CB -0.167 41.927 42.059 0.058 0.000 0.899 174 L HN 0.348 nan 8.230 nan 0.000 0.433 175 G N -0.766 107.530 108.800 -0.841 0.000 3.707 175 G HA2 0.055 4.015 3.960 0.000 0.000 0.286 175 G HA3 0.055 4.015 3.960 0.000 0.000 0.286 175 G C 1.171 175.736 174.900 -0.559 0.000 1.112 175 G CA -0.262 44.173 45.100 -1.109 0.000 0.861 175 G HN 0.353 nan 8.290 nan 0.000 0.534 176 K N 0.476 120.666 120.400 -0.351 0.000 2.113 176 K HA -0.142 4.178 4.320 0.000 0.000 0.208 176 K C 1.470 177.992 176.600 -0.130 0.000 1.047 176 K CA 1.361 57.517 56.287 -0.217 0.000 0.928 176 K CB -0.114 32.291 32.500 -0.158 0.000 0.716 176 K HN 0.329 nan 8.250 nan 0.000 0.446 177 E N 0.521 120.664 120.200 -0.096 0.000 2.268 177 E HA -0.117 4.233 4.350 0.000 0.000 0.195 177 E C 1.692 178.281 176.600 -0.018 0.000 0.995 177 E CA 1.723 58.101 56.400 -0.036 0.000 0.836 177 E CB 0.088 29.785 29.700 -0.005 0.000 0.763 177 E HN 0.739 nan 8.360 nan 0.000 0.491 178 T N -2.605 111.932 114.554 -0.028 0.000 2.989 178 T HA 0.142 4.492 4.350 0.000 0.000 0.250 178 T C 1.922 176.624 174.700 0.004 0.000 0.981 178 T CA -0.356 61.746 62.100 0.002 0.000 0.980 178 T CB -0.367 68.544 68.868 0.073 0.000 1.133 178 T HN -0.024 nan 8.240 nan 0.000 0.489 179 L N 0.305 121.507 121.223 -0.035 0.000 2.191 179 L HA 0.127 4.467 4.340 0.000 0.000 0.212 179 L C 1.819 178.745 176.870 0.092 0.000 1.103 179 L CA 0.721 55.571 54.840 0.017 0.000 0.769 179 L CB -0.334 41.619 42.059 -0.177 0.000 0.908 179 L HN 0.231 nan 8.230 nan 0.000 0.438 180 L N -0.625 120.624 121.223 0.042 0.000 2.607 180 L HA 0.103 4.443 4.340 0.000 0.000 0.228 180 L C 1.397 178.356 176.870 0.147 0.000 1.123 180 L CA 0.457 55.358 54.840 0.102 0.000 0.890 180 L CB -0.554 41.522 42.059 0.029 0.000 1.103 180 L HN 0.233 nan 8.230 nan 0.000 0.468 181 R N 0.026 120.613 120.500 0.145 0.000 2.801 181 R HA 0.404 4.744 4.340 0.000 0.000 0.273 181 R C -0.122 176.354 176.300 0.294 0.000 1.080 181 R CA 0.311 56.502 56.100 0.152 0.000 1.197 181 R CB 0.436 30.776 30.300 0.066 0.000 1.109 181 R HN 0.150 nan 8.270 nan 0.000 0.535 182 S N 0.456 116.320 115.700 0.272 0.000 2.616 182 S HA 0.196 4.666 4.470 0.000 0.000 0.276 182 S C -1.788 173.008 174.600 0.326 0.000 1.159 182 S CA -1.135 57.286 58.200 0.369 0.000 1.000 182 S CB 1.495 64.838 63.200 0.237 0.000 1.117 182 S HN 0.656 nan 8.310 nan 0.000 0.464 183 D N 5.612 126.256 120.400 0.407 0.000 2.329 183 D HA 0.398 5.038 4.640 0.000 0.000 0.232 183 D C -2.349 174.134 176.300 0.305 0.000 1.088 183 D CA -1.211 52.964 54.000 0.293 0.000 0.835 183 D CB 1.788 42.731 40.800 0.238 0.000 1.078 183 D HN 0.395 nan 8.370 nan 0.000 0.495 184 P HA 0.153 nan 4.420 nan 0.000 0.270 184 P C -2.699 174.664 177.300 0.104 0.000 1.223 184 P CA -1.191 62.032 63.100 0.204 0.000 0.785 184 P CB 0.057 31.860 31.700 0.172 0.000 0.923 185 P HA 0.262 nan 4.420 nan 0.000 0.286 185 P C -0.430 176.934 177.300 0.106 0.000 1.261 185 P CA -0.194 62.964 63.100 0.096 0.000 0.821 185 P CB 0.626 32.267 31.700 -0.098 0.000 1.013 186 E N 0.846 121.141 120.200 0.159 0.000 2.249 186 E HA 0.585 4.935 4.350 0.000 0.000 0.280 186 E C -0.351 176.355 176.600 0.177 0.000 1.016 186 E CA -0.565 55.924 56.400 0.149 0.000 0.830 186 E CB 1.501 31.294 29.700 0.156 0.000 1.081 186 E HN 0.477 nan 8.360 nan 0.000 0.395 187 A N 3.508 126.422 122.820 0.156 0.000 2.414 187 A HA 0.697 5.017 4.320 0.000 0.000 0.306 187 A C -0.876 176.831 177.584 0.206 0.000 1.054 187 A CA -0.782 51.337 52.037 0.137 0.000 0.724 187 A CB 1.358 20.386 19.000 0.046 0.000 1.267 187 A HN 0.831 nan 8.150 nan 0.000 0.418 188 H N -0.808 118.374 119.070 0.187 0.000 3.042 188 H HA 0.670 5.226 4.556 -0.000 0.000 0.346 188 H C -2.116 173.404 175.328 0.319 0.000 1.294 188 H CA -0.826 55.333 56.048 0.185 0.000 1.141 188 H CB 0.869 30.701 29.762 0.117 0.000 1.872 188 H HN 0.456 nan 8.280 nan 0.000 0.541 189 V N 1.945 122.113 119.914 0.422 0.000 2.483 189 V HA 0.446 4.566 4.120 0.000 0.000 0.295 189 V C 0.358 176.830 176.094 0.630 0.000 1.035 189 V CA -0.314 62.292 62.300 0.511 0.000 0.896 189 V CB 1.530 33.684 31.823 0.552 0.000 0.986 189 V HN 0.988 nan 8.190 nan 0.000 0.447 190 T N 2.919 117.841 114.554 0.613 0.000 2.863 190 T HA 0.651 5.001 4.350 0.000 0.000 0.285 190 T C -0.846 173.961 174.700 0.178 0.000 1.009 190 T CA -0.675 61.724 62.100 0.500 0.000 0.989 190 T CB 1.814 71.000 68.868 0.530 0.000 1.004 190 T HN 0.458 nan 8.240 nan 0.000 0.455 191 L N 3.480 124.598 121.223 -0.174 0.000 2.309 191 L HA 0.504 4.844 4.340 0.000 0.000 0.282 191 L C -0.935 175.528 176.870 -0.678 0.000 1.036 191 L CA -0.409 54.087 54.840 -0.572 0.000 0.806 191 L CB 0.806 42.074 42.059 -1.318 0.000 1.220 191 L HN 0.869 nan 8.230 nan 0.000 0.429 192 H N 5.316 124.269 119.070 -0.195 0.000 3.078 192 H HA 0.322 4.878 4.556 -0.000 0.000 0.319 192 H C -2.434 172.805 175.328 -0.148 0.000 0.995 192 H CA -1.400 54.569 56.048 -0.132 0.000 1.417 192 H CB 1.887 31.589 29.762 -0.099 0.000 1.598 192 H HN 0.437 nan 8.280 nan 0.000 0.515 193 P HA 0.099 nan 4.420 nan 0.000 0.271 193 P C -0.143 177.135 177.300 -0.036 0.000 1.216 193 P CA -0.181 62.876 63.100 -0.072 0.000 0.771 193 P CB 1.354 33.009 31.700 -0.075 0.000 0.864 194 R N 4.233 124.702 120.500 -0.053 0.000 2.368 194 R HA 0.296 4.636 4.340 0.000 0.000 0.302 194 R C -1.687 174.590 176.300 -0.037 0.000 1.002 194 R CA -1.868 54.206 56.100 -0.042 0.000 0.929 194 R CB 0.188 30.455 30.300 -0.054 0.000 1.073 194 R HN 0.286 nan 8.270 nan 0.000 0.464 195 P HA -0.154 nan 4.420 nan 0.000 0.227 195 P C 0.119 177.403 177.300 -0.025 0.000 1.145 195 P CA 1.101 64.187 63.100 -0.023 0.000 0.769 195 P CB 0.339 32.029 31.700 -0.017 0.000 0.769 196 E N -1.747 118.434 120.200 -0.031 0.000 2.170 196 E HA 0.124 4.474 4.350 0.000 0.000 0.191 196 E C 1.793 178.372 176.600 -0.035 0.000 0.981 196 E CA 1.253 57.634 56.400 -0.032 0.000 0.830 196 E CB -0.552 29.127 29.700 -0.035 0.000 0.775 196 E HN 0.244 nan 8.360 nan 0.000 0.470 197 G N -0.481 108.293 108.800 -0.043 0.000 2.705 197 G HA2 -0.143 3.817 3.960 0.000 0.000 0.193 197 G HA3 -0.143 3.817 3.960 0.000 0.000 0.193 197 G C 0.166 175.030 174.900 -0.061 0.000 1.015 197 G CA -0.053 45.020 45.100 -0.045 0.000 0.743 197 G HN 0.148 nan 8.290 nan 0.000 0.476 198 D N 0.017 120.374 120.400 -0.073 0.000 2.507 198 D HA 0.606 5.246 4.640 0.000 0.000 0.280 198 D C 0.562 176.789 176.300 -0.123 0.000 1.219 198 D CA 0.654 54.594 54.000 -0.100 0.000 1.085 198 D CB 1.663 42.398 40.800 -0.108 0.000 1.134 198 D HN 0.885 nan 8.370 nan 0.000 0.583 199 V N -2.808 117.005 119.914 -0.169 0.000 2.962 199 V HA 0.598 4.718 4.120 0.000 0.000 0.313 199 V C -0.412 175.550 176.094 -0.221 0.000 1.099 199 V CA -0.654 61.530 62.300 -0.193 0.000 0.971 199 V CB 1.711 33.382 31.823 -0.254 0.000 1.028 199 V HN 0.377 nan 8.190 nan 0.000 0.430 200 T N 5.233 119.686 114.554 -0.169 0.000 2.743 200 T HA 0.618 4.968 4.350 0.000 0.000 0.292 200 T C -0.591 174.011 174.700 -0.163 0.000 0.972 200 T CA -0.068 61.933 62.100 -0.165 0.000 0.967 200 T CB 0.800 69.612 68.868 -0.094 0.000 0.926 200 T HN 0.541 nan 8.240 nan 0.000 0.459 201 L N 4.127 125.177 121.223 -0.287 0.000 2.264 201 L HA 0.518 4.858 4.340 0.000 0.000 0.289 201 L C 0.302 177.166 176.870 -0.009 0.000 1.044 201 L CA -0.199 54.499 54.840 -0.236 0.000 0.807 201 L CB 0.895 42.590 42.059 -0.606 0.000 1.192 201 L HN 0.479 nan 8.230 nan 0.000 0.425 202 R N 2.891 123.525 120.500 0.224 0.000 2.387 202 R HA 0.491 4.831 4.340 0.000 0.000 0.314 202 R C -1.194 175.306 176.300 0.333 0.000 0.958 202 R CA -0.324 55.888 56.100 0.187 0.000 0.846 202 R CB 1.180 31.407 30.300 -0.122 0.000 1.147 202 R HN 0.699 nan 8.270 nan 0.000 0.447 203 c N 6.600 125.387 118.600 0.311 0.000 2.273 203 c HA 0.584 5.154 4.570 0.000 0.000 0.328 203 c C -1.103 172.929 174.090 -0.098 0.000 1.275 203 c CA -0.622 55.745 56.329 0.063 0.000 1.704 203 c CB -0.631 41.670 42.510 -0.349 0.000 2.326 203 c HN 0.884 nan 8.230 nan 0.000 0.517 204 W N 4.178 125.394 121.300 -0.140 0.000 2.551 204 W HA 0.626 5.286 4.660 -0.000 0.000 0.330 204 W C -0.083 176.385 176.519 -0.084 0.000 1.063 204 W CA -0.488 56.777 57.345 -0.133 0.000 1.222 204 W CB 1.421 30.603 29.460 -0.463 0.000 1.349 204 W HN 0.893 nan 8.180 nan 0.000 0.536 205 A N 4.426 127.436 122.820 0.316 0.000 2.310 205 A HA 0.832 5.152 4.320 0.000 0.000 0.304 205 A C -1.330 176.550 177.584 0.494 0.000 1.231 205 A CA -0.575 51.622 52.037 0.268 0.000 0.799 205 A CB 0.441 19.487 19.000 0.077 0.000 1.162 205 A HN 0.693 nan 8.150 nan 0.000 0.486 206 L N 1.374 122.848 121.223 0.419 0.000 2.341 206 L HA 0.702 5.042 4.340 0.000 0.000 0.267 206 L C 1.156 178.194 176.870 0.280 0.000 1.009 206 L CA -0.525 54.527 54.840 0.353 0.000 0.819 206 L CB 1.955 44.175 42.059 0.268 0.000 1.323 206 L HN 1.146 nan 8.230 nan 0.000 0.425 207 G N 2.152 111.023 108.800 0.118 0.000 2.366 207 G HA2 -0.297 3.663 3.960 0.000 0.000 0.299 207 G HA3 -0.297 3.663 3.960 0.000 0.000 0.299 207 G C -0.470 174.497 174.900 0.112 0.000 1.020 207 G CA 0.619 45.748 45.100 0.048 0.000 1.026 207 G HN 0.536 nan 8.290 nan 0.000 0.512 208 F N -1.563 118.445 119.950 0.097 0.000 2.523 208 F HA 0.890 5.417 4.527 0.000 0.000 0.329 208 F C -0.358 175.614 175.800 0.286 0.000 1.061 208 F CA -2.897 55.120 58.000 0.028 0.000 0.967 208 F CB 1.502 40.310 39.000 -0.319 0.000 1.218 208 F HN 0.193 nan 8.300 nan 0.000 0.480 209 Y N 1.801 122.329 120.300 0.379 0.000 2.480 209 Y HA 0.513 5.063 4.550 -0.000 0.000 0.329 209 Y C -3.042 173.179 175.900 0.535 0.000 1.127 209 Y CA -2.285 56.084 58.100 0.449 0.000 1.037 209 Y CB 2.379 41.023 38.460 0.306 0.000 1.320 209 Y HN 0.438 nan 8.280 nan 0.000 0.446 210 P HA 0.199 nan 4.420 nan 0.000 0.282 210 P C -0.243 177.026 177.300 -0.051 0.000 1.286 210 P CA 0.772 63.539 63.100 -0.554 0.000 0.777 210 P CB 0.709 32.139 31.700 -0.450 0.000 1.184 211 A N -0.921 121.627 122.820 -0.453 0.000 2.119 211 A HA -0.039 4.281 4.320 0.000 0.000 0.216 211 A C 0.418 177.968 177.584 -0.057 0.000 1.152 211 A CA 0.876 52.573 52.037 -0.568 0.000 0.708 211 A CB -1.023 17.184 19.000 -1.323 0.000 0.805 211 A HN 0.455 nan 8.150 nan 0.000 0.460 212 D N 0.083 120.444 120.400 -0.066 0.000 2.401 212 D HA 0.374 5.014 4.640 0.000 0.000 0.254 212 D C -0.491 175.819 176.300 0.017 0.000 1.192 212 D CA 0.792 54.764 54.000 -0.048 0.000 0.885 212 D CB 1.214 41.958 40.800 -0.095 0.000 1.147 212 D HN 0.386 nan 8.370 nan 0.000 0.478 213 I N 0.384 120.914 120.570 -0.066 0.000 2.984 213 I HA 0.178 4.348 4.170 0.000 0.000 0.303 213 I C -1.339 174.691 176.117 -0.144 0.000 1.381 213 I CA -0.393 60.809 61.300 -0.163 0.000 0.988 213 I CB 2.520 40.205 38.000 -0.525 0.000 1.307 213 I HN 0.132 nan 8.210 nan 0.000 0.460 214 T N 6.111 120.576 114.554 -0.149 0.000 2.881 214 T HA 0.573 4.923 4.350 0.000 0.000 0.291 214 T C -1.096 173.523 174.700 -0.136 0.000 0.990 214 T CA -0.379 61.649 62.100 -0.119 0.000 0.976 214 T CB 1.343 70.158 68.868 -0.089 0.000 0.970 214 T HN 0.167 nan 8.240 nan 0.000 0.438 215 L N 3.873 125.016 121.223 -0.134 0.000 2.313 215 L HA 0.724 5.064 4.340 0.000 0.000 0.283 215 L C 0.364 177.153 176.870 -0.135 0.000 1.013 215 L CA -0.314 54.427 54.840 -0.165 0.000 0.816 215 L CB 1.652 43.608 42.059 -0.171 0.000 1.236 215 L HN 0.876 nan 8.230 nan 0.000 0.419 216 T N -1.413 113.045 114.554 -0.161 0.000 3.031 216 T HA 0.393 4.743 4.350 0.000 0.000 0.305 216 T C -0.816 173.849 174.700 -0.059 0.000 0.985 216 T CA -0.699 61.361 62.100 -0.067 0.000 1.008 216 T CB 0.167 69.022 68.868 -0.022 0.000 1.005 216 T HN 0.319 nan 8.240 nan 0.000 0.444 217 W N 2.300 123.630 121.300 0.049 0.000 2.170 217 W HA 0.442 5.102 4.660 -0.000 0.000 0.336 217 W C 0.654 177.225 176.519 0.086 0.000 1.283 217 W CA -0.195 57.200 57.345 0.084 0.000 1.224 217 W CB 0.752 30.273 29.460 0.100 0.000 1.132 217 W HN 0.613 nan 8.180 nan 0.000 0.571 218 Q N 2.852 122.926 119.800 0.456 0.000 2.345 218 Q HA 0.461 4.801 4.340 0.000 0.000 0.275 218 Q C -1.651 174.461 176.000 0.186 0.000 1.063 218 Q CA -1.395 54.557 55.803 0.248 0.000 0.819 218 Q CB 2.575 31.394 28.738 0.134 0.000 1.356 218 Q HN 0.308 nan 8.270 nan 0.000 0.418 219 L N 3.018 124.265 121.223 0.040 0.000 2.384 219 L HA 0.425 4.765 4.340 0.000 0.000 0.261 219 L C -1.204 175.594 176.870 -0.121 0.000 1.024 219 L CA 0.094 54.819 54.840 -0.191 0.000 0.899 219 L CB 0.147 42.022 42.059 -0.308 0.000 1.243 219 L HN 0.684 nan 8.230 nan 0.000 0.449 220 N N 3.567 122.211 118.700 -0.094 0.000 2.816 220 N HA -0.142 4.598 4.740 0.000 0.000 0.247 220 N C 0.915 176.413 175.510 -0.020 0.000 1.100 220 N CA 1.345 54.362 53.050 -0.054 0.000 0.687 220 N CB -1.488 36.959 38.487 -0.067 0.000 1.003 220 N HN 1.139 nan 8.380 nan 0.000 0.554 221 G N -0.901 107.898 108.800 -0.001 0.000 2.184 221 G HA2 -0.383 3.577 3.960 0.000 0.000 0.264 221 G HA3 -0.383 3.577 3.960 0.000 0.000 0.264 221 G C -0.152 174.757 174.900 0.015 0.000 0.975 221 G CA 0.589 45.695 45.100 0.010 0.000 0.642 221 G HN 0.684 nan 8.290 nan 0.000 0.536 222 E N 0.908 121.116 120.200 0.014 0.000 2.115 222 E HA 0.412 4.762 4.350 0.000 0.000 0.282 222 E C -0.368 176.264 176.600 0.053 0.000 0.987 222 E CA -0.676 55.737 56.400 0.022 0.000 0.797 222 E CB 0.364 30.069 29.700 0.008 0.000 1.086 222 E HN 0.265 nan 8.360 nan 0.000 0.397 223 D N 4.036 124.469 120.400 0.055 0.000 2.417 223 D HA -0.012 4.628 4.640 0.000 0.000 0.250 223 D C 0.201 176.558 176.300 0.094 0.000 1.166 223 D CA 0.142 54.189 54.000 0.078 0.000 0.881 223 D CB 0.684 41.517 40.800 0.053 0.000 1.164 223 D HN 0.479 nan 8.370 nan 0.000 0.467 224 L N 3.613 124.922 121.223 0.144 0.000 2.928 224 L HA 0.132 4.472 4.340 0.000 0.000 0.246 224 L C 2.068 179.015 176.870 0.128 0.000 1.239 224 L CA -0.326 54.598 54.840 0.140 0.000 1.035 224 L CB -0.226 41.946 42.059 0.188 0.000 1.360 224 L HN 0.541 nan 8.230 nan 0.000 0.529 225 T N 0.069 114.688 114.554 0.108 0.000 2.680 225 T HA -0.242 4.108 4.350 0.000 0.000 0.268 225 T C 1.776 176.514 174.700 0.062 0.000 1.033 225 T CA 1.773 63.923 62.100 0.084 0.000 1.152 225 T CB 0.022 68.920 68.868 0.051 0.000 0.859 225 T HN 0.329 nan 8.240 nan 0.000 0.452 226 Q N 0.497 120.326 119.800 0.049 0.000 2.482 226 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 226 Q C 0.381 176.400 176.000 0.031 0.000 0.961 226 Q CA 0.860 56.683 55.803 0.033 0.000 0.945 226 Q CB -0.007 28.747 28.738 0.025 0.000 1.012 226 Q HN 0.730 nan 8.270 nan 0.000 0.515 227 D N -0.596 119.829 120.400 0.042 0.000 2.540 227 D HA 0.118 4.758 4.640 0.000 0.000 0.229 227 D C 0.227 176.540 176.300 0.020 0.000 1.250 227 D CA 0.001 54.015 54.000 0.023 0.000 0.817 227 D CB 0.437 41.248 40.800 0.019 0.000 1.060 227 D HN 0.171 nan 8.370 nan 0.000 0.508 228 M N -0.983 118.652 119.600 0.058 0.000 2.664 228 M HA 0.571 5.051 4.480 0.000 0.000 0.314 228 M C -0.722 175.629 176.300 0.083 0.000 1.200 228 M CA -0.855 54.499 55.300 0.091 0.000 0.916 228 M CB 2.424 35.156 32.600 0.219 0.000 1.717 228 M HN -0.294 nan 8.290 nan 0.000 0.470 229 E N 1.872 122.142 120.200 0.116 0.000 2.151 229 E HA 0.565 4.915 4.350 0.000 0.000 0.275 229 E C -2.099 174.514 176.600 0.021 0.000 0.936 229 E CA -0.791 55.655 56.400 0.077 0.000 0.777 229 E CB 1.747 31.530 29.700 0.139 0.000 1.108 229 E HN 0.692 nan 8.360 nan 0.000 0.401 230 L N 5.492 126.636 121.223 -0.132 0.000 2.346 230 L HA 0.510 4.850 4.340 0.000 0.000 0.274 230 L C -1.013 175.575 176.870 -0.469 0.000 1.007 230 L CA -0.843 53.831 54.840 -0.278 0.000 0.818 230 L CB 1.801 43.771 42.059 -0.148 0.000 1.284 230 L HN 0.440 nan 8.230 nan 0.000 0.424 231 V N 0.909 120.378 119.914 -0.742 0.000 2.975 231 V HA 0.596 4.716 4.120 0.000 0.000 0.318 231 V C -0.092 175.776 176.094 -0.377 0.000 1.077 231 V CA -0.862 61.045 62.300 -0.655 0.000 1.000 231 V CB 1.587 32.805 31.823 -1.009 0.000 1.066 231 V HN 0.918 nan 8.190 nan 0.000 0.452 232 E N 1.595 121.651 120.200 -0.241 0.000 2.415 232 E HA 0.118 4.468 4.350 0.000 0.000 0.263 232 E C -0.006 176.538 176.600 -0.093 0.000 0.995 232 E CA -0.216 56.105 56.400 -0.132 0.000 0.915 232 E CB 0.510 30.161 29.700 -0.081 0.000 0.951 232 E HN 0.882 nan 8.360 nan 0.000 0.449 233 T N 5.129 119.659 114.554 -0.041 0.000 2.946 233 T HA 0.013 4.363 4.350 0.000 0.000 0.312 233 T C 0.120 174.876 174.700 0.093 0.000 1.066 233 T CA 0.333 62.464 62.100 0.051 0.000 1.138 233 T CB 0.166 69.070 68.868 0.060 0.000 1.014 233 T HN 0.512 nan 8.240 nan 0.000 0.544 234 R N 3.335 123.928 120.500 0.155 0.000 2.837 234 R HA 0.580 4.920 4.340 0.000 0.000 0.271 234 R C -3.262 173.134 176.300 0.160 0.000 0.993 234 R CA -2.443 53.748 56.100 0.152 0.000 0.931 234 R CB 1.576 31.933 30.300 0.096 0.000 1.206 234 R HN 0.277 nan 8.270 nan 0.000 0.474 235 P HA 0.129 nan 4.420 nan 0.000 0.287 235 P C -0.005 177.206 177.300 -0.149 0.000 1.294 235 P CA -0.165 62.830 63.100 -0.174 0.000 0.776 235 P CB 1.713 33.343 31.700 -0.117 0.000 0.889 236 A N 3.745 126.428 122.820 -0.228 0.000 2.066 236 A HA 0.246 4.566 4.320 0.000 0.000 0.218 236 A C 1.706 179.218 177.584 -0.118 0.000 1.157 236 A CA 1.294 53.255 52.037 -0.128 0.000 0.670 236 A CB -1.281 17.638 19.000 -0.135 0.000 0.804 236 A HN 0.685 nan 8.150 nan 0.000 0.453 237 G N -0.177 108.521 108.800 -0.170 0.000 2.175 237 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 237 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 237 G C 0.178 175.007 174.900 -0.117 0.000 0.982 237 G CA 0.819 45.844 45.100 -0.124 0.000 0.641 237 G HN 0.922 nan 8.290 nan 0.000 0.527 238 D N -0.902 119.413 120.400 -0.141 0.000 2.571 238 D HA 0.451 5.091 4.640 0.000 0.000 0.239 238 D C 1.585 177.802 176.300 -0.138 0.000 1.267 238 D CA 0.527 54.460 54.000 -0.112 0.000 0.823 238 D CB -0.269 40.480 40.800 -0.084 0.000 1.056 238 D HN 1.488 nan 8.370 nan 0.000 0.494 239 G N 0.282 108.965 108.800 -0.196 0.000 2.258 239 G HA2 -0.282 3.678 3.960 0.000 0.000 0.233 239 G HA3 -0.282 3.678 3.960 0.000 0.000 0.233 239 G C 0.609 175.344 174.900 -0.274 0.000 1.006 239 G CA 0.437 45.416 45.100 -0.201 0.000 0.620 239 G HN 0.827 nan 8.290 nan 0.000 0.511 240 T N -1.233 113.139 114.554 -0.302 0.000 2.849 240 T HA 0.783 5.133 4.350 0.000 0.000 0.276 240 T C 0.036 174.301 174.700 -0.725 0.000 0.971 240 T CA -0.473 61.450 62.100 -0.294 0.000 0.949 240 T CB 1.875 70.664 68.868 -0.132 0.000 1.093 240 T HN 0.441 nan 8.240 nan 0.000 0.545 241 F N -0.494 119.156 119.950 -0.501 0.000 2.654 241 F HA 0.636 5.163 4.527 -0.000 0.000 0.334 241 F C 0.329 175.641 175.800 -0.813 0.000 1.078 241 F CA -1.028 56.576 58.000 -0.660 0.000 0.986 241 F CB 2.280 40.795 39.000 -0.809 0.000 1.362 241 F HN 0.601 nan 8.300 nan 0.000 0.498 242 Q N 0.618 120.338 119.800 -0.134 0.000 2.501 242 Q HA 0.666 5.006 4.340 0.000 0.000 0.288 242 Q C -1.618 174.591 176.000 0.348 0.000 1.051 242 Q CA -1.390 54.531 55.803 0.197 0.000 0.788 242 Q CB 3.856 32.746 28.738 0.254 0.000 1.469 242 Q HN 0.543 nan 8.270 nan 0.000 0.416 243 K N 0.883 121.526 120.400 0.406 0.000 2.639 243 K HA 0.391 4.711 4.320 0.000 0.000 0.279 243 K C -2.100 174.585 176.600 0.140 0.000 0.976 243 K CA -0.569 55.824 56.287 0.176 0.000 0.861 243 K CB 1.698 34.308 32.500 0.183 0.000 1.436 243 K HN 0.773 nan 8.250 nan 0.000 0.400 244 W N 1.108 122.316 121.300 -0.153 0.000 3.083 244 W HA 0.836 5.496 4.660 -0.000 0.000 0.333 244 W C -1.912 174.479 176.519 -0.214 0.000 1.217 244 W CA -1.041 56.101 57.345 -0.339 0.000 1.170 244 W CB 1.418 30.345 29.460 -0.888 0.000 1.437 244 W HN 0.708 nan 8.180 nan 0.000 0.557 245 A N 1.933 124.965 122.820 0.354 0.000 2.449 245 A HA 0.785 5.105 4.320 0.000 0.000 0.302 245 A C -0.819 177.204 177.584 0.732 0.000 1.048 245 A CA -0.452 51.817 52.037 0.387 0.000 0.708 245 A CB 1.714 20.801 19.000 0.145 0.000 1.274 245 A HN 0.959 nan 8.150 nan 0.000 0.410 246 S N -0.077 116.017 115.700 0.657 0.000 2.627 246 S HA 0.896 5.366 4.470 0.000 0.000 0.283 246 S C -0.598 174.008 174.600 0.011 0.000 1.127 246 S CA -0.214 58.218 58.200 0.387 0.000 0.863 246 S CB 1.365 64.671 63.200 0.177 0.000 1.121 246 S HN 2.030 nan 8.310 nan 0.000 0.479 247 V N -1.458 118.212 119.914 -0.408 0.000 2.971 247 V HA 0.799 4.919 4.120 0.000 0.000 0.309 247 V C -0.782 175.052 176.094 -0.433 0.000 1.130 247 V CA -0.948 61.073 62.300 -0.464 0.000 0.964 247 V CB 1.357 32.719 31.823 -0.769 0.000 1.029 247 V HN 0.810 nan 8.190 nan 0.000 0.427 248 V N 3.245 122.971 119.914 -0.312 0.000 2.407 248 V HA 0.610 4.730 4.120 0.000 0.000 0.278 248 V C 0.002 175.882 176.094 -0.358 0.000 1.037 248 V CA -0.206 61.927 62.300 -0.279 0.000 0.900 248 V CB 1.410 33.132 31.823 -0.169 0.000 0.983 248 V HN 0.756 nan 8.190 nan 0.000 0.459 249 V N 7.212 126.874 119.914 -0.420 0.000 2.864 249 V HA 0.518 4.638 4.120 0.000 0.000 0.314 249 V C -2.288 173.643 176.094 -0.271 0.000 1.073 249 V CA -2.066 59.943 62.300 -0.485 0.000 0.956 249 V CB 2.725 34.027 31.823 -0.868 0.000 1.023 249 V HN 0.717 nan 8.190 nan 0.000 0.435 250 P HA 0.098 nan 4.420 nan 0.000 0.271 250 P C -0.436 176.812 177.300 -0.087 0.000 1.216 250 P CA -0.283 62.766 63.100 -0.086 0.000 0.771 250 P CB 0.838 32.527 31.700 -0.020 0.000 0.864 251 L N 3.594 124.768 121.223 -0.083 0.000 2.601 251 L HA 0.167 4.507 4.340 0.000 0.000 0.277 251 L C 1.512 178.354 176.870 -0.046 0.000 1.219 251 L CA 2.337 57.129 54.840 -0.081 0.000 0.915 251 L CB -0.982 41.037 42.059 -0.066 0.000 1.160 251 L HN 0.870 nan 8.230 nan 0.000 0.494 252 G N 3.122 111.894 108.800 -0.047 0.000 2.234 252 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 252 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 252 G C 0.976 175.893 174.900 0.029 0.000 0.997 252 G CA 0.270 45.367 45.100 -0.004 0.000 0.623 252 G HN 0.548 nan 8.290 nan 0.000 0.514 253 K N 0.697 121.117 120.400 0.034 0.000 2.374 253 K HA 0.277 4.597 4.320 0.000 0.000 0.196 253 K C 1.793 178.501 176.600 0.180 0.000 1.023 253 K CA 0.725 57.085 56.287 0.122 0.000 1.103 253 K CB 0.322 32.929 32.500 0.179 0.000 0.848 253 K HN 0.494 nan 8.250 nan 0.000 0.528 254 E N 1.614 121.836 120.200 0.035 0.000 2.068 254 E HA -0.240 4.110 4.350 0.000 0.000 0.207 254 E C 1.308 178.049 176.600 0.235 0.000 1.032 254 E CA 1.670 58.066 56.400 -0.007 0.000 0.839 254 E CB -0.330 29.225 29.700 -0.241 0.000 0.758 254 E HN 0.370 nan 8.360 nan 0.000 0.457 255 Q N 0.360 120.326 119.800 0.276 0.000 2.491 255 Q HA 0.022 4.362 4.340 0.000 0.000 0.214 255 Q C 0.416 176.558 176.000 0.237 0.000 0.970 255 Q CA 0.236 56.222 55.803 0.306 0.000 0.960 255 Q CB 0.003 28.907 28.738 0.277 0.000 0.996 255 Q HN 0.272 nan 8.270 nan 0.000 0.524 256 N N -0.502 118.347 118.700 0.249 0.000 2.254 256 N HA 0.014 4.754 4.740 0.000 0.000 0.190 256 N C -0.698 174.760 175.510 -0.087 0.000 1.107 256 N CA 0.342 53.426 53.050 0.057 0.000 0.869 256 N CB 0.475 38.932 38.487 -0.050 0.000 0.983 256 N HN 0.195 nan 8.380 nan 0.000 0.487 257 Y N 0.240 120.618 120.300 0.130 0.000 2.361 257 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 257 Y C 0.832 176.956 175.900 0.374 0.000 1.101 257 Y CA -0.876 57.346 58.100 0.203 0.000 1.137 257 Y CB 1.611 40.110 38.460 0.065 0.000 1.207 257 Y HN -0.299 nan 8.280 nan 0.000 0.463 258 T N 1.817 116.673 114.554 0.503 0.000 2.861 258 T HA 0.414 4.764 4.350 0.000 0.000 0.287 258 T C -1.266 173.565 174.700 0.219 0.000 1.003 258 T CA -0.570 61.740 62.100 0.350 0.000 0.977 258 T CB 0.612 69.577 68.868 0.162 0.000 0.996 258 T HN 0.852 nan 8.240 nan 0.000 0.448 259 c N 6.149 124.654 118.600 -0.158 0.000 2.273 259 c HA 0.688 5.258 4.570 0.000 0.000 0.328 259 c C 0.317 174.234 174.090 -0.288 0.000 1.275 259 c CA -0.793 55.169 56.329 -0.613 0.000 1.704 259 c CB -0.606 41.232 42.510 -1.119 0.000 2.326 259 c HN 1.025 nan 8.230 nan 0.000 0.517 260 R N 5.343 125.706 120.500 -0.229 0.000 2.215 260 R HA 0.605 4.945 4.340 0.000 0.000 0.336 260 R C -1.379 174.829 176.300 -0.154 0.000 0.996 260 R CA -0.283 55.737 56.100 -0.134 0.000 0.847 260 R CB 0.790 31.045 30.300 -0.076 0.000 1.127 260 R HN 0.682 nan 8.270 nan 0.000 0.465 261 V N 4.715 124.551 119.914 -0.130 0.000 2.370 261 V HA 0.319 4.439 4.120 0.000 0.000 0.283 261 V C -0.328 175.711 176.094 -0.091 0.000 1.023 261 V CA -0.585 61.636 62.300 -0.132 0.000 0.857 261 V CB 1.518 33.265 31.823 -0.127 0.000 0.985 261 V HN 0.812 nan 8.190 nan 0.000 0.443 262 E N 3.017 123.159 120.200 -0.096 0.000 2.210 262 E HA 0.688 5.038 4.350 0.000 0.000 0.266 262 E C -1.252 175.329 176.600 -0.031 0.000 0.883 262 E CA -0.723 55.641 56.400 -0.059 0.000 0.761 262 E CB 2.395 32.057 29.700 -0.064 0.000 1.156 262 E HN 0.835 nan 8.360 nan 0.000 0.412 263 H N 0.591 119.585 119.070 -0.126 0.000 3.079 263 H HA 0.059 4.615 4.556 0.000 0.000 0.356 263 H C 0.257 175.549 175.328 -0.061 0.000 1.221 263 H CA -0.517 55.455 56.048 -0.126 0.000 1.185 263 H CB 1.193 30.853 29.762 -0.170 0.000 1.882 263 H HN 0.613 nan 8.280 nan 0.000 0.543 264 E N 1.985 121.788 120.200 -0.661 0.000 2.209 264 E HA -0.112 4.238 4.350 0.000 0.000 0.196 264 E C 1.409 177.866 176.600 -0.240 0.000 0.993 264 E CA 1.349 57.509 56.400 -0.399 0.000 0.819 264 E CB -0.167 29.316 29.700 -0.363 0.000 0.745 264 E HN 0.645 nan 8.360 nan 0.000 0.477 265 G N 0.990 109.663 108.800 -0.212 0.000 2.744 265 G HA2 0.056 4.016 3.960 0.000 0.000 0.211 265 G HA3 0.056 4.016 3.960 0.000 0.000 0.211 265 G C 0.538 175.519 174.900 0.134 0.000 1.143 265 G CA -0.244 44.925 45.100 0.115 0.000 0.788 265 G HN 0.100 nan 8.290 nan 0.000 0.534 266 L N 1.629 122.919 121.223 0.111 0.000 2.290 266 L HA 0.225 4.565 4.340 0.000 0.000 0.284 266 L C -0.635 176.254 176.870 0.032 0.000 1.078 266 L CA -1.635 53.252 54.840 0.079 0.000 0.815 266 L CB 1.927 44.030 42.059 0.073 0.000 1.162 266 L HN 0.010 nan 8.230 nan 0.000 0.435 267 P HA -0.112 nan 4.420 nan 0.000 0.218 267 P C 0.019 177.323 177.300 0.008 0.000 1.149 267 P CA 1.149 64.258 63.100 0.016 0.000 0.817 267 P CB 0.529 32.241 31.700 0.020 0.000 0.785 268 K N -0.477 119.929 120.400 0.010 0.000 2.527 268 K HA 0.461 4.781 4.320 0.000 0.000 0.260 268 K C -3.045 173.556 176.600 0.002 0.000 0.937 268 K CA -2.211 54.078 56.287 0.003 0.000 0.826 268 K CB 2.212 34.714 32.500 0.004 0.000 1.359 268 K HN -0.321 nan 8.250 nan 0.000 0.434 269 P HA 0.075 nan 4.420 nan 0.000 0.269 269 P C -0.841 176.452 177.300 -0.012 0.000 1.217 269 P CA -0.147 62.944 63.100 -0.015 0.000 0.783 269 P CB 0.448 32.134 31.700 -0.024 0.000 0.898 270 L N 0.645 121.855 121.223 -0.021 0.000 2.375 270 L HA 0.515 4.855 4.340 0.000 0.000 0.268 270 L C 0.202 177.054 176.870 -0.029 0.000 1.058 270 L CA -0.260 54.570 54.840 -0.016 0.000 0.803 270 L CB 1.171 43.221 42.059 -0.015 0.000 1.212 270 L HN 0.266 nan 8.230 nan 0.000 0.451 271 S N 1.006 116.698 115.700 -0.014 0.000 2.776 271 S HA 0.429 4.899 4.470 0.000 0.000 0.284 271 S C -0.930 173.676 174.600 0.010 0.000 1.160 271 S CA -0.603 57.590 58.200 -0.011 0.000 1.051 271 S CB 1.729 64.933 63.200 0.008 0.000 1.037 271 S HN 0.466 nan 8.310 nan 0.000 0.485 272 Q N 2.057 121.856 119.800 -0.001 0.000 2.348 272 Q HA 0.707 5.047 4.340 0.000 0.000 0.271 272 Q C -0.828 175.250 176.000 0.130 0.000 1.067 272 Q CA -0.539 55.295 55.803 0.052 0.000 0.839 272 Q CB 1.149 29.912 28.738 0.042 0.000 1.354 272 Q HN 0.677 nan 8.270 nan 0.000 0.447 273 R N 0.688 121.303 120.500 0.192 0.000 2.764 273 R HA 0.307 4.647 4.340 0.000 0.000 0.270 273 R C -1.140 175.359 176.300 0.332 0.000 1.014 273 R CA -0.901 55.382 56.100 0.305 0.000 0.904 273 R CB 0.998 31.444 30.300 0.244 0.000 1.236 273 R HN 0.755 nan 8.270 nan 0.000 0.466 274 W N 4.177 125.600 121.300 0.206 0.000 2.476 274 W HA -0.103 4.557 4.660 -0.000 0.000 0.338 274 W C -0.329 176.255 176.519 0.109 0.000 1.328 274 W CA 1.399 58.834 57.345 0.149 0.000 1.300 274 W CB 0.235 29.763 29.460 0.114 0.000 1.252 274 W HN 0.700 nan 8.180 nan 0.000 0.568 275 E N 0.000 119.869 120.200 -0.552 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.070 56.400 -0.551 0.000 0.976 275 E CB 0.000 29.273 29.700 -0.712 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440