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 1mcq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.288 177.300 -0.020 0.000 1.155 1 P CA 0.000 63.082 63.100 -0.031 0.000 0.800 1 P CB 0.000 31.687 31.700 -0.021 0.000 0.726 2 S N -1.382 114.316 115.700 -0.004 0.000 4.158 2 S HA 0.005 4.475 4.470 -0.000 0.000 0.385 2 S C 0.275 174.882 174.600 0.012 0.000 1.865 2 S CA 1.627 59.830 58.200 0.005 0.000 4.249 2 S CB -1.795 61.405 63.200 0.000 0.000 0.204 2 S HN 1.683 nan 8.310 nan 0.000 0.454 3 A N 0.693 123.513 122.820 -0.001 0.000 2.574 3 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 3 A C -1.581 175.993 177.584 -0.017 0.000 1.062 3 A CA -0.535 51.505 52.037 0.004 0.000 0.686 3 A CB 1.097 20.110 19.000 0.022 0.000 1.285 3 A HN 0.442 nan 8.150 nan 0.000 0.403 4 L N 1.120 122.327 121.223 -0.027 0.000 2.334 4 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 4 L C 0.809 177.669 176.870 -0.017 0.000 1.036 4 L CA -0.102 54.713 54.840 -0.043 0.000 0.807 4 L CB 2.090 44.091 42.059 -0.096 0.000 1.231 4 L HN 0.812 nan 8.230 nan 0.000 0.438 5 T N -0.428 114.118 114.554 -0.012 0.000 2.767 5 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 5 T C -0.453 174.255 174.700 0.014 0.000 0.973 5 T CA -0.833 61.270 62.100 0.005 0.000 0.996 5 T CB 0.884 69.757 68.868 0.008 0.000 0.927 5 T HN 0.547 nan 8.240 nan 0.000 0.456 6 Q N 3.056 122.871 119.800 0.025 0.000 2.337 6 Q HA 0.407 4.747 4.340 -0.000 0.000 0.270 6 Q C -2.626 173.396 176.000 0.037 0.000 1.043 6 Q CA -2.579 53.254 55.803 0.051 0.000 0.794 6 Q CB 2.245 31.027 28.738 0.074 0.000 1.281 6 Q HN 0.529 nan 8.270 nan 0.000 0.446 7 P HA -0.103 nan 4.420 nan 0.000 0.261 7 P C -2.096 175.206 177.300 0.002 0.000 1.165 7 P CA -0.500 62.609 63.100 0.015 0.000 0.759 7 P CB 0.318 32.024 31.700 0.010 0.000 0.772 8 P HA -0.047 nan 4.420 nan 0.000 0.225 8 P C 0.309 177.590 177.300 -0.032 0.000 1.156 8 P CA 1.056 64.151 63.100 -0.009 0.000 0.787 8 P CB 0.620 32.331 31.700 0.018 0.000 0.802 9 S N -0.859 114.803 115.700 -0.064 0.000 2.706 9 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 9 S C -0.975 173.557 174.600 -0.114 0.000 1.163 9 S CA -0.656 57.481 58.200 -0.104 0.000 1.042 9 S CB 0.577 63.680 63.200 -0.161 0.000 1.079 9 S HN 0.152 nan 8.310 nan 0.000 0.474 10 A N 3.366 126.131 122.820 -0.091 0.000 2.310 10 A HA 0.886 5.206 4.320 -0.000 0.000 0.299 10 A C -0.160 177.377 177.584 -0.078 0.000 1.147 10 A CA -0.422 51.560 52.037 -0.091 0.000 0.818 10 A CB 0.857 19.793 19.000 -0.107 0.000 1.096 10 A HN 0.848 nan 8.150 nan 0.000 0.495 11 S N -0.444 115.218 115.700 -0.064 0.000 2.533 11 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 11 S C -0.378 174.211 174.600 -0.018 0.000 1.143 11 S CA -0.129 58.054 58.200 -0.028 0.000 0.891 11 S CB 2.050 65.243 63.200 -0.012 0.000 1.105 11 S HN 1.789 nan 8.310 nan 0.000 0.468 12 G N 0.503 109.305 108.800 0.004 0.000 2.733 12 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 12 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 12 G C 0.487 175.399 174.900 0.020 0.000 1.452 12 G CA -0.038 45.061 45.100 -0.001 0.000 0.940 12 G HN 0.754 nan 8.290 nan 0.000 0.547 13 S N 0.803 116.512 115.700 0.016 0.000 2.351 13 S HA 0.150 4.620 4.470 -0.000 0.000 0.220 13 S C 0.736 175.349 174.600 0.022 0.000 1.035 13 S CA 1.686 59.900 58.200 0.023 0.000 1.031 13 S CB -0.157 63.050 63.200 0.013 0.000 0.928 13 S HN 1.896 nan 8.310 nan 0.000 0.433 14 L N -1.368 119.859 121.223 0.007 0.000 5.678 14 L HA 0.393 4.733 4.340 -0.000 0.000 0.235 14 L C 0.397 177.262 176.870 -0.010 0.000 1.214 14 L CA 0.695 55.537 54.840 0.003 0.000 0.723 14 L CB -0.291 41.776 42.059 0.015 0.000 1.435 14 L HN 0.759 nan 8.230 nan 0.000 0.203 15 G N 2.667 111.454 108.800 -0.023 0.000 2.358 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.224 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.224 15 G C 0.266 175.143 174.900 -0.040 0.000 1.073 15 G CA 0.400 45.482 45.100 -0.030 0.000 0.635 15 G HN 0.817 nan 8.290 nan 0.000 0.509 16 Q N 1.710 121.490 119.800 -0.033 0.000 2.337 16 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 16 Q C 0.081 176.045 176.000 -0.061 0.000 1.002 16 Q CA 0.377 56.156 55.803 -0.039 0.000 0.888 16 Q CB 0.489 29.210 28.738 -0.027 0.000 1.222 16 Q HN 0.444 nan 8.270 nan 0.000 0.400 17 S N 2.075 117.732 115.700 -0.071 0.000 2.513 17 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 17 S C -0.739 173.801 174.600 -0.099 0.000 1.254 17 S CA -0.868 57.273 58.200 -0.098 0.000 1.053 17 S CB 1.184 64.327 63.200 -0.095 0.000 0.958 17 S HN 0.420 nan 8.310 nan 0.000 0.491 18 V N 2.591 122.426 119.914 -0.131 0.000 2.448 18 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 18 V C 0.436 176.424 176.094 -0.177 0.000 1.025 18 V CA -0.684 61.533 62.300 -0.137 0.000 0.859 18 V CB 1.766 33.506 31.823 -0.139 0.000 0.988 18 V HN 0.900 nan 8.190 nan 0.000 0.431 19 T N 4.990 119.457 114.554 -0.146 0.000 2.929 19 T HA 0.809 5.159 4.350 -0.000 0.000 0.284 19 T C -0.859 173.749 174.700 -0.155 0.000 1.014 19 T CA -0.248 61.757 62.100 -0.157 0.000 1.051 19 T CB 0.775 69.583 68.868 -0.100 0.000 1.028 19 T HN 0.383 nan 8.240 nan 0.000 0.485 20 I N 2.685 123.147 120.570 -0.181 0.000 2.569 20 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 20 I C -0.263 175.911 176.117 0.095 0.000 1.088 20 I CA -0.367 60.876 61.300 -0.095 0.000 1.047 20 I CB 2.461 40.307 38.000 -0.255 0.000 1.237 20 I HN 0.550 nan 8.210 nan 0.000 0.421 21 S N 3.353 119.168 115.700 0.191 0.000 2.578 21 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 21 S C -0.899 173.863 174.600 0.270 0.000 1.091 21 S CA -0.757 57.576 58.200 0.222 0.000 1.032 21 S CB 1.943 65.208 63.200 0.110 0.000 1.064 21 S HN 0.816 nan 8.310 nan 0.000 0.508 22 c N 2.491 121.214 118.600 0.206 0.000 2.522 22 c HA 0.737 5.307 4.570 -0.000 0.000 0.344 22 c C -0.463 173.642 174.090 0.025 0.000 1.104 22 c CA -0.226 56.133 56.329 0.049 0.000 1.317 22 c CB -0.282 42.142 42.510 -0.145 0.000 1.896 22 c HN 0.852 nan 8.230 nan 0.000 0.443 23 T N 4.294 118.858 114.554 0.016 0.000 2.888 23 T HA 0.868 5.218 4.350 -0.000 0.000 0.284 23 T C 0.560 175.256 174.700 -0.007 0.000 1.017 23 T CA 0.054 62.160 62.100 0.011 0.000 1.022 23 T CB 1.852 70.733 68.868 0.021 0.000 1.013 23 T HN 1.169 nan 8.240 nan 0.000 0.465 24 G N 0.153 108.949 108.800 -0.006 0.000 3.259 24 G HA2 0.752 4.712 3.960 -0.000 0.000 0.178 24 G HA3 0.752 4.712 3.960 -0.000 0.000 0.178 24 G C -1.024 173.874 174.900 -0.004 0.000 1.129 24 G CA -0.584 44.509 45.100 -0.013 0.000 0.816 24 G HN 0.803 nan 8.290 nan 0.000 0.634 25 T N -1.053 113.497 114.554 -0.006 0.000 3.289 25 T HA 0.466 4.816 4.350 -0.000 0.000 0.370 25 T C 0.654 175.353 174.700 -0.003 0.000 1.546 25 T CA 0.899 62.999 62.100 -0.001 0.000 1.144 25 T CB 0.845 69.712 68.868 -0.001 0.000 1.379 25 T HN 2.119 nan 8.240 nan 0.000 0.478 26 S N 2.916 118.619 115.700 0.004 0.000 4.158 26 S HA -0.255 4.215 4.470 -0.000 0.000 0.538 26 S C 1.015 175.614 174.600 -0.001 0.000 1.570 26 S CA 1.602 59.805 58.200 0.004 0.000 3.943 26 S CB -1.766 61.434 63.200 -0.000 0.000 1.469 26 S HN 1.220 nan 8.310 nan 0.000 0.455 27 S N 2.440 118.129 115.700 -0.018 0.000 2.549 27 S HA 0.433 4.903 4.470 -0.000 0.000 0.279 27 S C 0.658 175.219 174.600 -0.065 0.000 1.321 27 S CA 0.639 58.814 58.200 -0.042 0.000 1.054 27 S CB -0.006 63.164 63.200 -0.049 0.000 0.899 27 S HN 0.842 nan 8.310 nan 0.000 0.497 28 D N 1.238 121.568 120.400 -0.116 0.000 4.454 28 D HA -0.234 4.406 4.640 -0.000 0.000 0.140 28 D C -0.398 175.886 176.300 -0.027 0.000 0.720 28 D CA 1.866 55.761 54.000 -0.175 0.000 1.158 28 D CB -1.162 39.536 40.800 -0.171 0.000 0.598 28 D HN 0.467 nan 8.370 nan 0.000 0.553 29 V N 1.605 121.519 119.914 -0.001 0.000 2.403 29 V HA 0.605 4.725 4.120 -0.000 0.000 0.265 29 V C 1.354 177.492 176.094 0.074 0.000 1.034 29 V CA 1.174 63.514 62.300 0.068 0.000 1.036 29 V CB 0.215 32.050 31.823 0.019 0.000 1.032 29 V HN 0.706 nan 8.190 nan 0.000 0.478 30 G N 3.833 112.707 108.800 0.123 0.000 3.403 30 G HA2 0.371 4.331 3.960 -0.000 0.000 0.156 30 G HA3 0.371 4.331 3.960 -0.000 0.000 0.156 30 G C 0.572 175.521 174.900 0.082 0.000 1.210 30 G CA 0.116 45.266 45.100 0.083 0.000 1.452 30 G HN 0.879 nan 8.290 nan 0.000 0.720 31 G N 0.129 108.976 108.800 0.078 0.000 3.316 31 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 31 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 31 G C -1.081 173.830 174.900 0.019 0.000 0.880 31 G CA 0.096 45.213 45.100 0.027 0.000 1.956 31 G HN 0.372 nan 8.290 nan 0.000 0.634 32 Y N 1.049 121.354 120.300 0.009 0.000 2.422 32 Y HA 0.258 4.808 4.550 -0.000 0.000 0.344 32 Y C 0.114 176.043 175.900 0.049 0.000 1.097 32 Y CA -1.236 56.881 58.100 0.029 0.000 1.307 32 Y CB 0.965 39.446 38.460 0.035 0.000 1.102 32 Y HN 0.327 nan 8.280 nan 0.000 0.520 33 N N 4.368 122.819 118.700 -0.414 0.000 2.671 33 N HA 0.004 4.744 4.740 -0.000 0.000 0.303 33 N C -0.146 175.345 175.510 -0.031 0.000 1.351 33 N CA 0.079 53.040 53.050 -0.148 0.000 0.991 33 N CB 0.323 38.722 38.487 -0.148 0.000 1.307 33 N HN 0.560 nan 8.380 nan 0.000 0.512 34 Y N 0.760 121.048 120.300 -0.019 0.000 2.458 34 Y HA 0.140 4.690 4.550 -0.000 0.000 0.256 34 Y C 0.898 176.896 175.900 0.163 0.000 1.159 34 Y CA -0.974 57.217 58.100 0.151 0.000 1.261 34 Y CB 0.077 38.790 38.460 0.422 0.000 1.119 34 Y HN -0.085 nan 8.280 nan 0.000 0.524 35 V N 2.891 122.953 119.914 0.245 0.000 2.493 35 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 35 V C 0.088 176.203 176.094 0.035 0.000 1.016 35 V CA 0.222 62.561 62.300 0.064 0.000 1.097 35 V CB -0.196 31.626 31.823 -0.002 0.000 0.947 35 V HN 0.387 nan 8.190 nan 0.000 0.479 36 S N 6.052 121.722 115.700 -0.050 0.000 2.578 36 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 36 S C -1.118 173.401 174.600 -0.136 0.000 1.091 36 S CA -0.828 57.356 58.200 -0.028 0.000 1.032 36 S CB 1.348 64.522 63.200 -0.043 0.000 1.064 36 S HN 0.762 nan 8.310 nan 0.000 0.508 37 W N 0.847 122.120 121.300 -0.045 0.000 2.520 37 W HA 0.599 5.259 4.660 -0.000 0.000 0.323 37 W C -1.236 175.240 176.519 -0.072 0.000 1.062 37 W CA -0.540 56.836 57.345 0.052 0.000 1.215 37 W CB 1.117 30.628 29.460 0.086 0.000 1.340 37 W HN 0.622 nan 8.180 nan 0.000 0.516 38 Y N 1.764 122.289 120.300 0.376 0.000 2.364 38 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 38 Y C 0.329 176.337 175.900 0.180 0.000 0.975 38 Y CA -1.345 56.907 58.100 0.252 0.000 1.089 38 Y CB 1.471 40.092 38.460 0.268 0.000 1.192 38 Y HN 0.336 nan 8.280 nan 0.000 0.454 39 Q N 2.796 122.626 119.800 0.049 0.000 2.205 39 Q HA 0.510 4.850 4.340 -0.000 0.000 0.249 39 Q C -1.363 174.522 176.000 -0.192 0.000 0.948 39 Q CA -0.804 54.736 55.803 -0.439 0.000 0.895 39 Q CB 1.774 30.113 28.738 -0.665 0.000 1.249 39 Q HN 0.817 nan 8.270 nan 0.000 0.458 40 Q N 1.729 121.331 119.800 -0.329 0.000 2.313 40 Q HA 0.261 4.601 4.340 -0.000 0.000 0.255 40 Q C -1.932 173.952 176.000 -0.193 0.000 0.944 40 Q CA -0.426 55.317 55.803 -0.100 0.000 0.881 40 Q CB 1.362 30.179 28.738 0.130 0.000 1.375 40 Q HN 0.843 nan 8.270 nan 0.000 0.422 41 H N 1.221 120.283 119.070 -0.014 0.000 2.502 41 H HA 0.687 5.243 4.556 -0.000 0.000 0.338 41 H C 0.876 176.216 175.328 0.021 0.000 1.155 41 H CA 0.398 56.448 56.048 0.004 0.000 1.237 41 H CB 1.833 31.601 29.762 0.009 0.000 1.534 41 H HN 0.930 nan 8.280 nan 0.000 0.523 42 A N 1.612 124.536 122.820 0.173 0.000 5.262 42 A HA -0.282 4.038 4.320 -0.000 0.000 0.838 42 A C 1.505 179.135 177.584 0.076 0.000 1.482 42 A CA 1.675 53.773 52.037 0.102 0.000 2.765 42 A CB -1.520 17.531 19.000 0.086 0.000 1.646 42 A HN 1.010 nan 8.150 nan 0.000 0.911 43 G N -0.072 108.762 108.800 0.057 0.000 3.343 43 G HA2 0.479 4.439 3.960 -0.000 0.000 0.279 43 G HA3 0.479 4.439 3.960 -0.000 0.000 0.279 43 G C -0.084 174.838 174.900 0.038 0.000 0.919 43 G CA 0.766 45.889 45.100 0.038 0.000 1.812 43 G HN 0.843 nan 8.290 nan 0.000 0.584 44 K N 0.583 121.012 120.400 0.049 0.000 2.555 44 K HA 0.703 5.023 4.320 -0.000 0.000 0.279 44 K C -1.016 175.610 176.600 0.043 0.000 0.986 44 K CA -0.694 55.621 56.287 0.047 0.000 0.880 44 K CB 1.717 34.255 32.500 0.063 0.000 1.474 44 K HN 0.223 nan 8.250 nan 0.000 0.433 45 A N 2.626 125.467 122.820 0.034 0.000 2.388 45 A HA 0.443 4.763 4.320 -0.000 0.000 0.257 45 A C -2.173 175.438 177.584 0.045 0.000 1.095 45 A CA -1.389 50.661 52.037 0.022 0.000 0.791 45 A CB -0.320 18.690 19.000 0.017 0.000 1.029 45 A HN 0.512 nan 8.150 nan 0.000 0.489 46 P HA -0.009 nan 4.420 nan 0.000 0.256 46 P C -0.713 176.712 177.300 0.208 0.000 1.189 46 P CA 0.420 63.585 63.100 0.109 0.000 0.808 46 P CB 0.212 31.915 31.700 0.005 0.000 0.793 47 K N 5.197 125.696 120.400 0.165 0.000 2.389 47 K HA 0.182 4.502 4.320 -0.000 0.000 0.261 47 K C -0.640 175.983 176.600 0.038 0.000 1.014 47 K CA -0.846 55.498 56.287 0.095 0.000 0.920 47 K CB 0.990 33.517 32.500 0.046 0.000 1.149 47 K HN 0.092 nan 8.250 nan 0.000 0.444 48 V N 7.038 126.925 119.914 -0.044 0.000 2.555 48 V HA -0.138 3.982 4.120 -0.000 0.000 0.299 48 V C 1.479 177.507 176.094 -0.111 0.000 1.012 48 V CA 0.745 62.905 62.300 -0.233 0.000 1.180 48 V CB -0.548 31.109 31.823 -0.275 0.000 0.887 48 V HN 0.781 nan 8.190 nan 0.000 0.476 49 I N 2.925 123.439 120.570 -0.092 0.000 4.312 49 I HA 0.531 4.701 4.170 -0.000 0.000 0.324 49 I C 0.459 176.567 176.117 -0.015 0.000 1.298 49 I CA 0.737 61.969 61.300 -0.113 0.000 1.231 49 I CB 0.473 38.272 38.000 -0.335 0.000 1.152 49 I HN 0.368 nan 8.210 nan 0.000 0.421 50 I N 0.712 121.329 120.570 0.079 0.000 2.802 50 I HA 0.460 4.630 4.170 -0.000 0.000 0.298 50 I C -1.623 174.615 176.117 0.202 0.000 1.176 50 I CA -1.090 60.303 61.300 0.155 0.000 1.025 50 I CB 2.797 40.919 38.000 0.204 0.000 1.243 50 I HN 0.185 nan 8.210 nan 0.000 0.424 51 Y N 2.134 122.462 120.300 0.047 0.000 2.544 51 Y HA 0.470 5.020 4.550 0.000 0.000 0.342 51 Y C -0.651 175.292 175.900 0.073 0.000 1.062 51 Y CA -1.346 56.763 58.100 0.016 0.000 1.023 51 Y CB 1.130 39.567 38.460 -0.038 0.000 1.308 51 Y HN 0.687 nan 8.280 nan 0.000 0.457 52 E N 3.134 123.446 120.200 0.187 0.000 2.246 52 E HA -0.215 4.135 4.350 -0.000 0.000 0.173 52 E C 0.378 176.986 176.600 0.014 0.000 1.532 52 E CA 0.987 57.473 56.400 0.143 0.000 0.672 52 E CB -1.021 28.783 29.700 0.173 0.000 1.078 52 E HN 0.944 nan 8.360 nan 0.000 0.338 53 V N -1.177 118.782 119.914 0.075 0.000 0.449 53 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 53 V C 1.310 177.457 176.094 0.090 0.000 2.531 53 V CA 2.664 65.017 62.300 0.088 0.000 3.708 53 V CB -1.172 30.682 31.823 0.051 0.000 0.981 53 V HN 0.849 nan 8.190 nan 0.000 1.031 54 N N -1.909 116.783 118.700 -0.013 0.000 1.863 54 N HA 0.036 4.776 4.740 -0.000 0.000 0.226 54 N C -0.095 175.345 175.510 -0.115 0.000 1.421 54 N CA 0.203 53.238 53.050 -0.025 0.000 0.746 54 N CB 0.068 38.549 38.487 -0.011 0.000 1.059 54 N HN 0.634 nan 8.380 nan 0.000 0.518 55 K N 1.919 122.138 120.400 -0.303 0.000 2.402 55 K HA 0.169 4.489 4.320 -0.000 0.000 0.285 55 K C -0.157 176.269 176.600 -0.291 0.000 1.054 55 K CA -0.203 55.808 56.287 -0.461 0.000 1.001 55 K CB 0.452 32.307 32.500 -1.076 0.000 0.946 55 K HN 0.228 nan 8.250 nan 0.000 0.473 56 R N 2.730 123.199 120.500 -0.053 0.000 2.536 56 R HA 0.333 4.673 4.340 -0.000 0.000 0.279 56 R C -2.499 173.894 176.300 0.155 0.000 1.001 56 R CA -2.605 53.544 56.100 0.082 0.000 1.027 56 R CB -0.605 29.748 30.300 0.089 0.000 1.096 56 R HN 0.246 nan 8.270 nan 0.000 0.502 57 P HA 0.182 nan 4.420 nan 0.000 0.256 57 P C -0.602 176.755 177.300 0.096 0.000 1.384 57 P CA -0.121 63.072 63.100 0.154 0.000 0.879 57 P CB 0.227 31.988 31.700 0.100 0.000 1.403 58 S N -1.901 113.855 115.700 0.092 0.000 2.632 58 S HA -0.267 4.203 4.470 -0.000 0.000 0.259 58 S C 1.732 176.373 174.600 0.067 0.000 1.315 58 S CA 1.629 59.874 58.200 0.075 0.000 1.535 58 S CB -2.304 60.934 63.200 0.063 0.000 1.985 58 S HN 0.525 nan 8.310 nan 0.000 0.699 59 G N 0.189 109.025 108.800 0.061 0.000 2.807 59 G HA2 0.320 4.280 3.960 -0.000 0.000 0.207 59 G HA3 0.320 4.280 3.960 -0.000 0.000 0.207 59 G C 0.159 175.104 174.900 0.076 0.000 1.151 59 G CA 0.842 45.976 45.100 0.055 0.000 0.800 59 G HN 0.554 nan 8.290 nan 0.000 0.523 60 V N 0.941 120.911 119.914 0.094 0.000 2.555 60 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 60 V C -2.087 174.111 176.094 0.173 0.000 1.038 60 V CA -1.742 60.642 62.300 0.141 0.000 0.887 60 V CB 2.624 34.512 31.823 0.108 0.000 0.991 60 V HN -0.008 nan 8.190 nan 0.000 0.434 61 P HA 0.221 nan 4.420 nan 0.000 0.272 61 P C -0.277 177.117 177.300 0.157 0.000 1.223 61 P CA -0.279 62.923 63.100 0.170 0.000 0.784 61 P CB 0.570 32.350 31.700 0.134 0.000 0.923 62 D N 1.134 121.572 120.400 0.064 0.000 2.289 62 D HA -0.119 4.521 4.640 -0.000 0.000 0.207 62 D C 1.458 177.757 176.300 -0.001 0.000 0.966 62 D CA 0.595 54.621 54.000 0.043 0.000 0.868 62 D CB -0.708 40.105 40.800 0.022 0.000 0.943 62 D HN 0.428 nan 8.370 nan 0.000 0.514 63 R N 0.115 120.571 120.500 -0.073 0.000 2.355 63 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 63 R C -0.210 175.921 176.300 -0.281 0.000 1.107 63 R CA 0.357 56.346 56.100 -0.184 0.000 1.021 63 R CB -0.783 29.359 30.300 -0.263 0.000 0.852 63 R HN 0.025 nan 8.270 nan 0.000 0.475 64 F N 2.352 122.282 119.950 -0.033 0.000 2.434 64 F HA 0.223 4.750 4.527 0.000 0.000 0.358 64 F C 0.062 175.817 175.800 -0.074 0.000 1.136 64 F CA -0.256 57.708 58.000 -0.059 0.000 1.157 64 F CB 1.079 40.070 39.000 -0.016 0.000 1.167 64 F HN -0.025 nan 8.300 nan 0.000 0.539 65 S N 1.780 117.504 115.700 0.040 0.000 2.549 65 S HA 0.826 5.296 4.470 -0.000 0.000 0.297 65 S C 0.229 174.808 174.600 -0.036 0.000 1.115 65 S CA -0.908 57.289 58.200 -0.006 0.000 1.059 65 S CB 1.777 64.953 63.200 -0.040 0.000 1.046 65 S HN 0.739 nan 8.310 nan 0.000 0.506 66 G N 0.731 109.530 108.800 -0.002 0.000 2.452 66 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 66 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 66 G C -1.103 173.827 174.900 0.051 0.000 1.214 66 G CA -0.670 44.454 45.100 0.039 0.000 0.947 66 G HN 0.689 nan 8.290 nan 0.000 0.478 67 S N 0.830 116.587 115.700 0.095 0.000 2.537 67 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 67 S C -1.292 173.372 174.600 0.107 0.000 1.148 67 S CA -0.929 57.313 58.200 0.071 0.000 0.868 67 S CB 2.447 65.669 63.200 0.036 0.000 1.115 67 S HN 0.523 nan 8.310 nan 0.000 0.461 68 K N 1.617 122.063 120.400 0.076 0.000 2.652 68 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 68 K C -1.127 175.501 176.600 0.047 0.000 0.986 68 K CA -0.157 56.175 56.287 0.076 0.000 0.867 68 K CB 1.996 34.540 32.500 0.072 0.000 1.201 68 K HN 0.671 nan 8.250 nan 0.000 0.450 69 S N 1.036 116.763 115.700 0.045 0.000 2.747 69 S HA 0.637 5.107 4.470 -0.000 0.000 0.300 69 S C 1.119 175.737 174.600 0.031 0.000 1.121 69 S CA 0.378 58.597 58.200 0.031 0.000 0.995 69 S CB 0.974 64.189 63.200 0.025 0.000 1.113 69 S HN 0.780 nan 8.310 nan 0.000 0.547 70 G N 2.154 110.968 108.800 0.023 0.000 3.562 70 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.296 70 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.296 70 G C 0.416 175.332 174.900 0.027 0.000 0.884 70 G CA 1.793 46.906 45.100 0.022 0.000 0.739 70 G HN 0.812 nan 8.290 nan 0.000 1.278 71 N N 0.428 119.144 118.700 0.027 0.000 2.295 71 N HA 0.339 5.079 4.740 -0.000 0.000 0.221 71 N C -0.879 174.650 175.510 0.031 0.000 1.129 71 N CA 0.266 53.332 53.050 0.028 0.000 0.836 71 N CB 0.654 39.154 38.487 0.021 0.000 1.040 71 N HN 0.306 nan 8.380 nan 0.000 0.494 72 T N 0.108 114.686 114.554 0.040 0.000 3.050 72 T HA 0.497 4.847 4.350 -0.000 0.000 0.310 72 T C -0.124 174.625 174.700 0.082 0.000 0.978 72 T CA -0.735 61.398 62.100 0.055 0.000 1.013 72 T CB 1.488 70.387 68.868 0.051 0.000 1.000 72 T HN 0.096 nan 8.240 nan 0.000 0.447 73 A N 2.787 125.671 122.820 0.106 0.000 2.327 73 A HA 0.857 5.177 4.320 -0.000 0.000 0.255 73 A C 0.372 178.128 177.584 0.287 0.000 1.099 73 A CA -0.318 51.834 52.037 0.192 0.000 0.801 73 A CB 0.454 19.557 19.000 0.171 0.000 1.062 73 A HN 0.712 nan 8.150 nan 0.000 0.496 74 S N -1.677 114.246 115.700 0.372 0.000 2.588 74 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 74 S C -1.735 172.897 174.600 0.053 0.000 1.157 74 S CA -0.388 57.952 58.200 0.233 0.000 0.824 74 S CB 1.468 64.718 63.200 0.084 0.000 1.126 74 S HN 1.230 nan 8.310 nan 0.000 0.464 75 L N 1.918 122.957 121.223 -0.307 0.000 2.580 75 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 75 L C -1.263 175.374 176.870 -0.388 0.000 0.955 75 L CA 0.205 54.671 54.840 -0.624 0.000 0.886 75 L CB 1.928 43.008 42.059 -1.631 0.000 1.263 75 L HN 0.629 nan 8.230 nan 0.000 0.406 76 T N 4.342 118.755 114.554 -0.236 0.000 2.770 76 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 76 T C -0.362 174.215 174.700 -0.205 0.000 0.997 76 T CA -0.316 61.668 62.100 -0.194 0.000 0.949 76 T CB 1.178 69.965 68.868 -0.135 0.000 0.941 76 T HN 0.305 nan 8.240 nan 0.000 0.457 77 V N 4.207 123.968 119.914 -0.256 0.000 2.370 77 V HA 0.081 4.201 4.120 -0.000 0.000 0.257 77 V C 1.207 177.132 176.094 -0.282 0.000 1.064 77 V CA -0.080 61.994 62.300 -0.377 0.000 0.975 77 V CB 0.441 32.054 31.823 -0.350 0.000 1.067 77 V HN 0.995 nan 8.190 nan 0.000 0.485 78 S N 3.259 118.792 115.700 -0.279 0.000 2.660 78 S HA 0.247 4.717 4.470 -0.000 0.000 0.223 78 S C 1.007 175.513 174.600 -0.157 0.000 0.963 78 S CA 0.629 58.719 58.200 -0.184 0.000 0.932 78 S CB 0.113 63.222 63.200 -0.152 0.000 0.775 78 S HN 1.098 nan 8.310 nan 0.000 0.531 79 G N 1.153 109.849 108.800 -0.173 0.000 3.163 79 G HA2 0.240 4.200 3.960 -0.000 0.000 0.266 79 G HA3 0.240 4.200 3.960 -0.000 0.000 0.266 79 G C -0.704 174.126 174.900 -0.117 0.000 3.692 79 G CA -0.910 44.118 45.100 -0.120 0.000 0.490 79 G HN 0.242 nan 8.290 nan 0.000 0.318 80 L N 1.729 122.895 121.223 -0.095 0.000 2.485 80 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 80 L C 0.313 177.163 176.870 -0.033 0.000 1.207 80 L CA 0.006 54.804 54.840 -0.070 0.000 0.855 80 L CB 0.837 42.868 42.059 -0.046 0.000 1.114 80 L HN 0.404 nan 8.230 nan 0.000 0.485 81 Q N 1.804 121.600 119.800 -0.007 0.000 2.399 81 Q HA 0.346 4.686 4.340 -0.000 0.000 0.276 81 Q C 0.601 176.637 176.000 0.060 0.000 1.098 81 Q CA -0.378 55.440 55.803 0.024 0.000 0.827 81 Q CB 1.732 30.488 28.738 0.030 0.000 1.386 81 Q HN 0.729 nan 8.270 nan 0.000 0.443 82 A N 1.258 124.114 122.820 0.060 0.000 1.978 82 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 82 A C 1.190 178.843 177.584 0.116 0.000 1.170 82 A CA 1.960 54.043 52.037 0.077 0.000 0.636 82 A CB -0.232 18.802 19.000 0.058 0.000 0.810 82 A HN 0.738 nan 8.150 nan 0.000 0.448 83 E N 0.398 120.674 120.200 0.126 0.000 2.494 83 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 83 E C 0.429 177.243 176.600 0.357 0.000 1.074 83 E CA 0.498 57.007 56.400 0.181 0.000 0.867 83 E CB 0.037 29.802 29.700 0.108 0.000 0.924 83 E HN 0.511 nan 8.360 nan 0.000 0.502 84 D N 1.101 121.668 120.400 0.277 0.000 2.323 84 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 84 D C 0.028 176.536 176.300 0.346 0.000 0.973 84 D CA 0.295 54.505 54.000 0.350 0.000 0.874 84 D CB 0.084 41.019 40.800 0.224 0.000 0.930 84 D HN 0.277 nan 8.370 nan 0.000 0.521 85 E N 0.613 120.974 120.200 0.268 0.000 2.498 85 E HA 0.301 4.651 4.350 -0.000 0.000 0.252 85 E C -0.291 176.416 176.600 0.178 0.000 1.025 85 E CA -0.035 56.493 56.400 0.213 0.000 0.938 85 E CB 0.478 30.281 29.700 0.172 0.000 0.947 85 E HN 0.133 nan 8.360 nan 0.000 0.478 86 A N 4.193 127.089 122.820 0.126 0.000 2.452 86 A HA 0.184 4.504 4.320 -0.000 0.000 0.294 86 A C -1.590 176.011 177.584 0.028 0.000 1.010 86 A CA -0.919 51.075 52.037 -0.070 0.000 0.613 86 A CB 1.038 19.682 19.000 -0.594 0.000 1.363 86 A HN 0.533 nan 8.150 nan 0.000 0.463 87 D N 0.566 120.915 120.400 -0.086 0.000 2.249 87 D HA 0.515 5.155 4.640 -0.000 0.000 0.246 87 D C -1.460 174.763 176.300 -0.128 0.000 1.114 87 D CA 0.828 54.776 54.000 -0.088 0.000 0.854 87 D CB 0.784 41.513 40.800 -0.118 0.000 1.132 87 D HN 0.346 nan 8.370 nan 0.000 0.461 88 Y N 1.832 122.049 120.300 -0.140 0.000 2.328 88 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 88 Y C -0.305 175.658 175.900 0.104 0.000 0.960 88 Y CA -0.799 57.369 58.100 0.113 0.000 1.134 88 Y CB 0.889 39.459 38.460 0.182 0.000 1.166 88 Y HN 0.257 nan 8.280 nan 0.000 0.464 89 Y N 1.365 121.936 120.300 0.452 0.000 2.567 89 Y HA 0.683 5.233 4.550 0.000 0.000 0.333 89 Y C 0.305 176.293 175.900 0.146 0.000 1.106 89 Y CA -1.505 56.766 58.100 0.284 0.000 1.157 89 Y CB 1.262 39.880 38.460 0.263 0.000 1.277 89 Y HN 0.651 nan 8.280 nan 0.000 0.490 90 c N -1.075 117.482 118.600 -0.071 0.000 2.667 90 c HA 0.926 5.496 4.570 -0.000 0.000 0.323 90 c C -0.280 173.502 174.090 -0.514 0.000 1.214 90 c CA -0.967 55.021 56.329 -0.568 0.000 1.721 90 c CB 1.289 43.167 42.510 -1.053 0.000 2.275 90 c HN 0.741 nan 8.230 nan 0.000 0.491 91 S N 0.297 115.652 115.700 -0.575 0.000 2.549 91 S HA 0.840 5.310 4.470 -0.000 0.000 0.280 91 S C -0.940 173.325 174.600 -0.558 0.000 1.109 91 S CA -0.198 57.464 58.200 -0.896 0.000 0.905 91 S CB 1.876 64.405 63.200 -1.119 0.000 1.081 91 S HN 1.020 nan 8.310 nan 0.000 0.477 92 S N 1.526 116.870 115.700 -0.593 0.000 2.548 92 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 92 S C -2.007 172.514 174.600 -0.131 0.000 1.129 92 S CA -0.474 57.618 58.200 -0.181 0.000 0.931 92 S CB 0.940 64.076 63.200 -0.107 0.000 1.068 92 S HN 0.641 nan 8.310 nan 0.000 0.480 93 Y N 3.409 123.741 120.300 0.053 0.000 2.434 93 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 93 Y C 0.107 175.812 175.900 -0.324 0.000 0.965 93 Y CA -0.526 57.653 58.100 0.131 0.000 1.205 93 Y CB 0.615 39.363 38.460 0.480 0.000 1.121 93 Y HN 0.697 nan 8.280 nan 0.000 0.507 94 E N 5.310 125.218 120.200 -0.487 0.000 1.944 94 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 94 E C 0.605 176.722 176.600 -0.805 0.000 1.195 94 E CA -0.205 55.818 56.400 -0.628 0.000 0.926 94 E CB 0.024 29.512 29.700 -0.354 0.000 1.051 94 E HN 1.038 nan 8.360 nan 0.000 0.404 95 G N 3.289 111.525 108.800 -0.941 0.000 2.601 95 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 95 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 95 G C 0.650 175.196 174.900 -0.589 0.000 0.913 95 G CA 0.315 44.940 45.100 -0.792 0.000 0.933 95 G HN 0.795 nan 8.290 nan 0.000 0.414 96 S N 0.406 115.899 115.700 -0.345 0.000 3.686 96 S HA -0.327 4.143 4.470 -0.000 0.000 0.247 96 S C 0.520 175.143 174.600 0.038 0.000 1.674 96 S CA 2.836 61.034 58.200 -0.002 0.000 3.746 96 S CB -1.383 61.803 63.200 -0.025 0.000 0.692 96 S HN 2.317 nan 8.310 nan 0.000 0.466 97 D N 0.837 121.177 120.400 -0.100 0.000 2.349 97 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 97 D C -1.326 174.975 176.300 0.001 0.000 1.323 97 D CA -0.416 53.613 54.000 0.049 0.000 0.917 97 D CB -0.568 40.304 40.800 0.120 0.000 1.524 97 D HN 0.516 nan 8.370 nan 0.000 0.505 98 N N 2.501 121.193 118.700 -0.013 0.000 2.710 98 N HA 0.117 4.856 4.740 -0.000 0.000 0.244 98 N C -1.357 174.232 175.510 0.133 0.000 1.321 98 N CA -0.568 52.491 53.050 0.016 0.000 0.758 98 N CB 0.745 39.186 38.487 -0.078 0.000 1.284 98 N HN 0.226 nan 8.380 nan 0.000 0.530 99 F N 2.790 122.793 119.950 0.089 0.000 2.600 99 F HA 0.147 4.674 4.527 0.000 0.000 0.345 99 F C 0.092 175.963 175.800 0.119 0.000 1.271 99 F CA -0.523 57.556 58.000 0.133 0.000 1.138 99 F CB 0.140 39.249 39.000 0.182 0.000 1.449 99 F HN 0.055 nan 8.300 nan 0.000 0.645 100 V N 6.816 126.629 119.914 -0.169 0.000 2.427 100 V HA 0.084 4.204 4.120 -0.000 0.000 0.268 100 V C 0.380 176.264 176.094 -0.349 0.000 1.046 100 V CA -0.421 61.790 62.300 -0.148 0.000 0.970 100 V CB -0.120 31.627 31.823 -0.126 0.000 1.001 100 V HN 0.347 nan 8.190 nan 0.000 0.476 101 F N 2.529 122.324 119.950 -0.258 0.000 2.368 101 F HA 0.681 5.208 4.527 -0.000 0.000 0.315 101 F C 1.151 176.869 175.800 -0.136 0.000 1.145 101 F CA 0.389 58.248 58.000 -0.235 0.000 1.095 101 F CB 0.988 39.868 39.000 -0.200 0.000 1.286 101 F HN 0.567 nan 8.300 nan 0.000 0.530 102 G N -0.398 108.450 108.800 0.080 0.000 2.521 102 G HA2 0.409 4.369 3.960 -0.000 0.000 0.323 102 G HA3 0.409 4.369 3.960 -0.000 0.000 0.323 102 G C 0.267 175.271 174.900 0.173 0.000 1.211 102 G CA -0.478 44.653 45.100 0.052 0.000 0.979 102 G HN 0.585 nan 8.290 nan 0.000 0.490 103 T N -0.518 114.092 114.554 0.093 0.000 2.985 103 T HA 0.368 4.718 4.350 -0.000 0.000 0.266 103 T C 1.158 175.889 174.700 0.052 0.000 1.076 103 T CA 1.154 63.308 62.100 0.089 0.000 1.135 103 T CB -0.350 68.544 68.868 0.043 0.000 0.890 103 T HN 1.938 nan 8.240 nan 0.000 0.480 104 G N 0.762 109.542 108.800 -0.033 0.000 2.906 104 G HA2 0.065 4.025 3.960 -0.000 0.000 0.686 104 G HA3 0.065 4.025 3.960 -0.000 0.000 0.686 104 G C -0.580 174.235 174.900 -0.143 0.000 1.170 104 G CA -0.856 44.053 45.100 -0.318 0.000 0.775 104 G HN 0.263 nan 8.290 nan 0.000 0.630 105 T N 2.292 116.796 114.554 -0.083 0.000 2.925 105 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 105 T C 0.141 174.825 174.700 -0.027 0.000 1.021 105 T CA -0.619 61.473 62.100 -0.015 0.000 1.042 105 T CB 1.947 70.843 68.868 0.047 0.000 1.037 105 T HN 0.631 nan 8.240 nan 0.000 0.481 106 K N 2.636 123.017 120.400 -0.032 0.000 2.449 106 K HA 0.446 4.766 4.320 -0.000 0.000 0.257 106 K C -1.159 175.428 176.600 -0.021 0.000 0.989 106 K CA -0.467 55.803 56.287 -0.027 0.000 0.916 106 K CB 0.773 33.229 32.500 -0.074 0.000 1.136 106 K HN 0.370 nan 8.250 nan 0.000 0.439 107 V N 3.987 123.929 119.914 0.048 0.000 2.455 107 V HA 0.169 4.289 4.120 -0.000 0.000 0.273 107 V C 0.021 176.131 176.094 0.028 0.000 1.045 107 V CA -0.220 62.093 62.300 0.022 0.000 0.976 107 V CB 1.136 32.976 31.823 0.028 0.000 0.993 107 V HN 0.707 nan 8.190 nan 0.000 0.475 108 T N 4.625 119.173 114.554 -0.011 0.000 2.779 108 T HA 0.457 4.807 4.350 -0.000 0.000 0.280 108 T C -0.185 174.540 174.700 0.042 0.000 0.987 108 T CA -0.432 61.664 62.100 -0.007 0.000 0.966 108 T CB 1.645 70.453 68.868 -0.101 0.000 0.933 108 T HN 0.303 nan 8.240 nan 0.000 0.442 109 V N 4.299 124.259 119.914 0.077 0.000 2.461 109 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 109 V C 0.253 176.428 176.094 0.136 0.000 1.047 109 V CA -0.723 61.630 62.300 0.087 0.000 0.955 109 V CB 1.025 32.897 31.823 0.081 0.000 0.988 109 V HN 0.684 nan 8.190 nan 0.000 0.471 110 L N 6.122 127.424 121.223 0.133 0.000 2.530 110 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 110 L C 1.120 178.074 176.870 0.139 0.000 1.141 110 L CA 1.115 56.070 54.840 0.191 0.000 0.905 110 L CB 0.634 42.768 42.059 0.124 0.000 1.202 110 L HN 0.746 nan 8.230 nan 0.000 0.473 111 G N 3.504 112.403 108.800 0.166 0.000 2.682 111 G HA2 0.028 3.988 3.960 -0.000 0.000 0.221 111 G HA3 0.028 3.988 3.960 -0.000 0.000 0.221 111 G C 0.300 175.082 174.900 -0.196 0.000 1.386 111 G CA -0.274 44.820 45.100 -0.010 0.000 0.909 111 G HN 0.536 nan 8.290 nan 0.000 0.558 112 Q N 1.280 120.729 119.800 -0.585 0.000 2.492 112 Q HA 0.243 4.583 4.340 -0.000 0.000 0.238 112 Q C -2.274 173.523 176.000 -0.337 0.000 1.045 112 Q CA -1.623 53.831 55.803 -0.581 0.000 0.934 112 Q CB -0.488 27.686 28.738 -0.940 0.000 1.276 112 Q HN 0.122 nan 8.270 nan 0.000 0.521 113 P HA -0.017 nan 4.420 nan 0.000 0.269 113 P C -0.325 176.991 177.300 0.028 0.000 1.211 113 P CA 0.167 63.239 63.100 -0.047 0.000 0.781 113 P CB 0.456 32.140 31.700 -0.027 0.000 0.877 114 K N 1.054 121.527 120.400 0.121 0.000 2.298 114 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 114 K C -0.673 176.058 176.600 0.218 0.000 1.032 114 K CA -0.282 56.147 56.287 0.238 0.000 0.958 114 K CB 0.281 32.892 32.500 0.184 0.000 0.978 114 K HN 0.516 nan 8.250 nan 0.000 0.472 115 A N 4.041 127.051 122.820 0.316 0.000 2.446 115 A HA 0.290 4.610 4.320 -0.000 0.000 0.282 115 A C -1.193 176.550 177.584 0.265 0.000 1.102 115 A CA -0.932 51.251 52.037 0.245 0.000 0.737 115 A CB 0.515 19.634 19.000 0.199 0.000 1.212 115 A HN 0.925 nan 8.150 nan 0.000 0.434 116 N N 3.858 122.685 118.700 0.212 0.000 2.530 116 N HA 0.434 5.174 4.740 -0.000 0.000 0.273 116 N C -2.310 173.212 175.510 0.021 0.000 1.173 116 N CA -0.953 52.200 53.050 0.172 0.000 0.967 116 N CB 0.962 39.554 38.487 0.175 0.000 1.109 116 N HN 0.484 nan 8.380 nan 0.000 0.453 117 P HA 0.007 nan 4.420 nan 0.000 0.270 117 P C -0.793 176.462 177.300 -0.076 0.000 1.223 117 P CA -0.156 62.849 63.100 -0.158 0.000 0.785 117 P CB 0.433 31.866 31.700 -0.445 0.000 0.923 118 T N -1.866 112.657 114.554 -0.052 0.000 2.842 118 T HA 0.414 4.764 4.350 -0.000 0.000 0.308 118 T C -0.155 174.526 174.700 -0.032 0.000 1.041 118 T CA -0.755 61.332 62.100 -0.022 0.000 0.964 118 T CB 0.145 69.022 68.868 0.015 0.000 0.972 118 T HN 0.119 nan 8.240 nan 0.000 0.460 119 V N 4.416 124.303 119.914 -0.045 0.000 2.320 119 V HA 0.395 4.514 4.120 -0.000 0.000 0.265 119 V C 0.790 176.891 176.094 0.013 0.000 1.048 119 V CA -0.777 61.498 62.300 -0.042 0.000 0.865 119 V CB -0.015 31.756 31.823 -0.088 0.000 1.043 119 V HN 1.067 nan 8.190 nan 0.000 0.474 120 T N 3.645 118.252 114.554 0.089 0.000 2.744 120 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 120 T C -0.561 174.287 174.700 0.246 0.000 0.957 120 T CA -0.593 61.575 62.100 0.112 0.000 1.002 120 T CB 1.584 70.507 68.868 0.092 0.000 0.919 120 T HN 0.332 nan 8.240 nan 0.000 0.468 121 L N 3.682 124.983 121.223 0.129 0.000 2.326 121 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 121 L C -1.495 175.506 176.870 0.219 0.000 1.092 121 L CA -0.827 54.157 54.840 0.239 0.000 0.810 121 L CB -0.053 42.083 42.059 0.129 0.000 1.153 121 L HN 0.604 nan 8.230 nan 0.000 0.439 122 F N 5.216 125.207 119.950 0.070 0.000 2.482 122 F HA 0.688 5.215 4.527 0.000 0.000 0.331 122 F C -2.096 173.705 175.800 0.002 0.000 1.115 122 F CA -2.385 55.638 58.000 0.038 0.000 0.955 122 F CB 1.184 40.195 39.000 0.019 0.000 1.136 122 F HN 0.420 nan 8.300 nan 0.000 0.452 123 P HA 0.377 nan 4.420 nan 0.000 0.283 123 P C -2.743 174.511 177.300 -0.077 0.000 1.278 123 P CA -2.143 60.943 63.100 -0.024 0.000 0.834 123 P CB 0.183 31.972 31.700 0.149 0.000 1.150 124 P HA 0.007 nan 4.420 nan 0.000 0.260 124 P C 0.330 177.612 177.300 -0.030 0.000 1.185 124 P CA 0.344 63.309 63.100 -0.225 0.000 0.763 124 P CB -0.254 31.189 31.700 -0.430 0.000 0.776 125 S N 2.376 118.069 115.700 -0.012 0.000 2.569 125 S HA -0.007 4.463 4.470 -0.000 0.000 0.274 125 S C 1.515 176.137 174.600 0.036 0.000 1.353 125 S CA 0.430 58.646 58.200 0.026 0.000 1.023 125 S CB 0.167 63.376 63.200 0.016 0.000 0.876 125 S HN 0.454 nan 8.310 nan 0.000 0.540 126 S N 2.392 118.121 115.700 0.048 0.000 2.343 126 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 126 S C 1.571 176.193 174.600 0.036 0.000 1.033 126 S CA 1.312 59.544 58.200 0.052 0.000 1.014 126 S CB -1.127 62.101 63.200 0.047 0.000 0.915 126 S HN 0.882 nan 8.310 nan 0.000 0.435 127 E N 1.673 121.887 120.200 0.022 0.000 2.035 127 E HA -0.237 4.113 4.350 -0.000 0.000 0.204 127 E C 2.220 178.823 176.600 0.004 0.000 1.025 127 E CA 1.339 57.745 56.400 0.011 0.000 0.835 127 E CB -0.421 29.281 29.700 0.004 0.000 0.764 127 E HN 0.509 nan 8.360 nan 0.000 0.457 128 E N 0.560 120.755 120.200 -0.008 0.000 2.132 128 E HA -0.272 4.078 4.350 -0.000 0.000 0.218 128 E C 2.236 178.829 176.600 -0.012 0.000 1.058 128 E CA 1.614 57.998 56.400 -0.026 0.000 0.882 128 E CB -0.373 29.297 29.700 -0.049 0.000 0.774 128 E HN 0.259 nan 8.360 nan 0.000 0.467 129 L N 0.258 121.488 121.223 0.012 0.000 2.191 129 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 129 L C 2.642 179.536 176.870 0.041 0.000 1.103 129 L CA 0.961 55.828 54.840 0.046 0.000 0.769 129 L CB -0.213 41.907 42.059 0.102 0.000 0.908 129 L HN 0.128 nan 8.230 nan 0.000 0.438 130 Q N -0.371 119.446 119.800 0.028 0.000 2.119 130 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 130 Q C 2.134 178.142 176.000 0.013 0.000 0.972 130 Q CA 1.579 57.395 55.803 0.021 0.000 0.847 130 Q CB -0.156 28.592 28.738 0.016 0.000 0.903 130 Q HN 0.505 nan 8.270 nan 0.000 0.433 131 A N -0.210 122.612 122.820 0.004 0.000 2.238 131 A HA 0.035 4.355 4.320 -0.000 0.000 0.208 131 A C 0.498 178.080 177.584 -0.003 0.000 1.177 131 A CA 0.652 52.686 52.037 -0.004 0.000 0.804 131 A CB -0.325 18.666 19.000 -0.016 0.000 0.823 131 A HN 0.579 nan 8.150 nan 0.000 0.482 132 N N -1.543 117.161 118.700 0.006 0.000 2.776 132 N HA -0.126 4.614 4.740 -0.000 0.000 0.250 132 N C -0.749 174.761 175.510 -0.000 0.000 1.112 132 N CA 1.099 54.155 53.050 0.011 0.000 0.733 132 N CB -0.750 37.743 38.487 0.011 0.000 1.097 132 N HN 0.405 nan 8.380 nan 0.000 0.558 133 K N 0.100 120.490 120.400 -0.015 0.000 2.166 133 K HA 0.860 5.180 4.320 -0.000 0.000 0.245 133 K C -0.366 176.200 176.600 -0.058 0.000 0.967 133 K CA -0.460 55.802 56.287 -0.041 0.000 0.863 133 K CB 1.618 34.081 32.500 -0.061 0.000 1.107 133 K HN 0.182 nan 8.250 nan 0.000 0.436 134 A N 1.023 123.784 122.820 -0.097 0.000 2.446 134 A HA 0.569 4.889 4.320 -0.000 0.000 0.282 134 A C -1.063 176.359 177.584 -0.270 0.000 1.102 134 A CA -0.559 51.364 52.037 -0.191 0.000 0.737 134 A CB 0.813 19.735 19.000 -0.130 0.000 1.212 134 A HN 0.497 nan 8.150 nan 0.000 0.434 135 T N 3.177 117.533 114.554 -0.329 0.000 2.937 135 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 135 T C -0.776 173.705 174.700 -0.365 0.000 0.991 135 T CA -0.303 61.611 62.100 -0.311 0.000 0.990 135 T CB 0.796 69.526 68.868 -0.230 0.000 0.991 135 T HN 0.386 nan 8.240 nan 0.000 0.440 136 L N 2.959 123.935 121.223 -0.412 0.000 2.343 136 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 136 L C -0.168 176.659 176.870 -0.072 0.000 1.056 136 L CA -0.681 53.984 54.840 -0.292 0.000 0.804 136 L CB 1.620 43.446 42.059 -0.389 0.000 1.203 136 L HN 0.436 nan 8.230 nan 0.000 0.440 137 V N 2.220 122.209 119.914 0.125 0.000 2.612 137 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 137 V C -1.167 175.116 176.094 0.314 0.000 1.059 137 V CA -0.637 61.794 62.300 0.219 0.000 0.886 137 V CB 1.808 33.639 31.823 0.013 0.000 1.007 137 V HN 0.882 nan 8.190 nan 0.000 0.426 138 c N 8.201 127.041 118.600 0.401 0.000 2.227 138 c HA 0.562 5.132 4.570 -0.000 0.000 0.333 138 c C 0.097 174.251 174.090 0.107 0.000 1.145 138 c CA -0.737 55.716 56.329 0.205 0.000 1.643 138 c CB -0.965 41.506 42.510 -0.064 0.000 2.185 138 c HN 0.901 nan 8.230 nan 0.000 0.497 139 L N 7.213 128.504 121.223 0.113 0.000 2.349 139 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 139 L C -0.694 176.194 176.870 0.029 0.000 1.115 139 L CA -0.040 54.830 54.840 0.050 0.000 0.820 139 L CB 0.602 42.688 42.059 0.045 0.000 1.135 139 L HN 0.636 nan 8.230 nan 0.000 0.445 140 I N 5.321 125.877 120.570 -0.025 0.000 2.448 140 I HA 0.339 4.509 4.170 -0.000 0.000 0.281 140 I C -0.265 175.826 176.117 -0.044 0.000 1.027 140 I CA -0.032 61.189 61.300 -0.132 0.000 1.111 140 I CB 1.660 39.464 38.000 -0.327 0.000 1.236 140 I HN 0.727 nan 8.210 nan 0.000 0.452 141 S N 2.510 118.224 115.700 0.024 0.000 2.745 141 S HA 0.562 5.032 4.470 -0.000 0.000 0.306 141 S C -0.251 174.475 174.600 0.210 0.000 1.137 141 S CA -0.664 57.637 58.200 0.168 0.000 0.900 141 S CB 1.870 65.149 63.200 0.132 0.000 1.176 141 S HN 0.614 nan 8.310 nan 0.000 0.520 142 D N 0.192 120.742 120.400 0.251 0.000 2.723 142 D HA -0.127 4.513 4.640 -0.000 0.000 0.236 142 D C -0.635 175.830 176.300 0.276 0.000 1.138 142 D CA 1.239 55.361 54.000 0.202 0.000 0.676 142 D CB -1.694 39.176 40.800 0.116 0.000 1.069 142 D HN 0.550 nan 8.370 nan 0.000 0.430 143 F N -0.561 119.413 119.950 0.039 0.000 2.458 143 F HA 0.675 5.202 4.527 -0.000 0.000 0.336 143 F C -0.844 175.088 175.800 0.221 0.000 1.114 143 F CA -1.901 56.072 58.000 -0.044 0.000 0.987 143 F CB 1.042 39.809 39.000 -0.389 0.000 1.130 143 F HN -0.084 nan 8.300 nan 0.000 0.458 144 Y N 4.914 125.310 120.300 0.160 0.000 2.386 144 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 144 Y C -3.039 173.064 175.900 0.338 0.000 1.002 144 Y CA -2.754 55.474 58.100 0.212 0.000 1.068 144 Y CB 2.551 41.106 38.460 0.159 0.000 1.203 144 Y HN 0.467 nan 8.280 nan 0.000 0.443 145 P HA 0.223 nan 4.420 nan 0.000 0.274 145 P C -0.009 177.040 177.300 -0.418 0.000 1.256 145 P CA -0.153 62.614 63.100 -0.554 0.000 0.795 145 P CB 0.811 32.254 31.700 -0.429 0.000 1.038 146 G N -0.291 107.936 108.800 -0.954 0.000 3.471 146 G HA2 0.422 4.382 3.960 -0.000 0.000 0.254 146 G HA3 0.422 4.382 3.960 -0.000 0.000 0.254 146 G C -0.162 174.412 174.900 -0.543 0.000 1.199 146 G CA 0.110 44.370 45.100 -1.400 0.000 1.683 146 G HN 0.629 nan 8.290 nan 0.000 0.625 147 A N -0.190 122.584 122.820 -0.076 0.000 2.486 147 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 147 A C -0.677 177.162 177.584 0.424 0.000 1.048 147 A CA -0.511 51.608 52.037 0.137 0.000 0.696 147 A CB 2.003 21.001 19.000 -0.002 0.000 1.278 147 A HN 1.192 nan 8.150 nan 0.000 0.405 148 V N -1.647 118.429 119.914 0.270 0.000 3.216 148 V HA 0.861 4.981 4.120 -0.000 0.000 0.302 148 V C -0.504 175.624 176.094 0.056 0.000 1.286 148 V CA -0.719 61.674 62.300 0.156 0.000 1.048 148 V CB 1.366 33.181 31.823 -0.015 0.000 1.081 148 V HN 0.841 nan 8.190 nan 0.000 0.442 149 T N 1.581 116.144 114.554 0.014 0.000 2.807 149 T HA 0.753 5.103 4.350 -0.000 0.000 0.279 149 T C -0.446 174.221 174.700 -0.054 0.000 0.993 149 T CA -0.403 61.691 62.100 -0.010 0.000 0.970 149 T CB 1.569 70.434 68.868 -0.004 0.000 0.950 149 T HN 0.761 nan 8.240 nan 0.000 0.441 150 V N 1.851 121.729 119.914 -0.060 0.000 2.769 150 V HA 0.997 5.117 4.120 -0.000 0.000 0.312 150 V C -0.061 175.964 176.094 -0.115 0.000 1.058 150 V CA -0.793 61.431 62.300 -0.127 0.000 0.952 150 V CB 1.648 33.402 31.823 -0.115 0.000 1.019 150 V HN 1.145 nan 8.190 nan 0.000 0.445 151 A N 2.160 124.835 122.820 -0.241 0.000 2.608 151 A HA 0.800 5.120 4.320 -0.000 0.000 0.292 151 A C -2.408 174.986 177.584 -0.318 0.000 1.066 151 A CA -0.624 51.331 52.037 -0.138 0.000 0.676 151 A CB 1.205 20.175 19.000 -0.050 0.000 1.277 151 A HN 0.745 nan 8.150 nan 0.000 0.413 152 W N 0.974 122.282 121.300 0.014 0.000 2.739 152 W HA 0.663 5.323 4.660 -0.000 0.000 0.331 152 W C -0.360 176.184 176.519 0.041 0.000 1.049 152 W CA -0.310 57.061 57.345 0.044 0.000 1.234 152 W CB 2.284 31.773 29.460 0.049 0.000 1.404 152 W HN 0.607 nan 8.180 nan 0.000 0.477 153 K N 2.400 122.958 120.400 0.262 0.000 2.426 153 K HA 0.790 5.110 4.320 -0.000 0.000 0.254 153 K C -0.593 176.065 176.600 0.097 0.000 0.936 153 K CA -0.999 55.367 56.287 0.133 0.000 0.801 153 K CB 2.122 34.658 32.500 0.060 0.000 1.139 153 K HN 0.421 nan 8.250 nan 0.000 0.424 154 A N 2.978 125.764 122.820 -0.057 0.000 2.276 154 A HA 0.265 4.585 4.320 -0.000 0.000 0.300 154 A C -0.308 177.107 177.584 -0.281 0.000 1.235 154 A CA -0.358 51.431 52.037 -0.415 0.000 0.867 154 A CB -0.111 18.432 19.000 -0.761 0.000 1.137 154 A HN 0.923 nan 8.150 nan 0.000 0.527 155 D N 2.163 122.424 120.400 -0.231 0.000 2.686 155 D HA -0.243 4.397 4.640 -0.000 0.000 0.235 155 D C 1.196 177.468 176.300 -0.047 0.000 1.160 155 D CA 2.201 56.148 54.000 -0.089 0.000 0.645 155 D CB -1.376 39.397 40.800 -0.045 0.000 1.039 155 D HN 1.757 nan 8.370 nan 0.000 0.423 156 G N -1.036 107.746 108.800 -0.029 0.000 2.458 156 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.237 156 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.237 156 G C 0.451 175.349 174.900 -0.005 0.000 1.113 156 G CA 0.482 45.578 45.100 -0.007 0.000 0.655 156 G HN 0.655 nan 8.290 nan 0.000 0.513 157 S N 4.345 120.034 115.700 -0.018 0.000 2.474 157 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 157 S C -2.089 172.512 174.600 0.002 0.000 1.227 157 S CA -0.660 57.535 58.200 -0.008 0.000 1.050 157 S CB 1.691 64.883 63.200 -0.013 0.000 0.939 157 S HN 0.477 nan 8.310 nan 0.000 0.490 158 P HA -0.052 nan 4.420 nan 0.000 0.258 158 P C -0.332 177.004 177.300 0.059 0.000 1.172 158 P CA 0.125 63.258 63.100 0.055 0.000 0.762 158 P CB 0.331 32.058 31.700 0.046 0.000 0.764 159 V N 5.540 125.517 119.914 0.104 0.000 2.353 159 V HA 0.064 4.184 4.120 -0.000 0.000 0.264 159 V C 1.602 177.748 176.094 0.086 0.000 1.049 159 V CA -0.107 62.246 62.300 0.088 0.000 0.896 159 V CB 0.385 32.280 31.823 0.119 0.000 1.025 159 V HN 0.535 nan 8.190 nan 0.000 0.475 160 K N 5.971 126.399 120.400 0.046 0.000 2.116 160 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 160 K C 0.864 177.464 176.600 0.000 0.000 1.052 160 K CA 1.099 57.405 56.287 0.032 0.000 0.952 160 K CB 0.073 32.586 32.500 0.021 0.000 0.729 160 K HN 0.713 nan 8.250 nan 0.000 0.446 161 A N 0.951 123.764 122.820 -0.011 0.000 2.444 161 A HA 0.416 4.736 4.320 -0.000 0.000 0.287 161 A C 0.641 178.175 177.584 -0.083 0.000 1.195 161 A CA 0.541 52.558 52.037 -0.033 0.000 0.858 161 A CB -0.774 18.219 19.000 -0.012 0.000 1.117 161 A HN 0.585 nan 8.150 nan 0.000 0.521 162 G N 1.283 110.021 108.800 -0.104 0.000 2.140 162 G HA2 0.024 3.984 3.960 -0.000 0.000 0.211 162 G HA3 0.024 3.984 3.960 -0.000 0.000 0.211 162 G C 0.246 174.983 174.900 -0.271 0.000 1.013 162 G CA 0.286 45.297 45.100 -0.148 0.000 0.705 162 G HN 2.226 nan 8.290 nan 0.000 0.508 163 V N -2.158 117.595 119.914 -0.268 0.000 2.997 163 V HA 0.964 5.084 4.120 -0.000 0.000 0.311 163 V C -0.095 175.778 176.094 -0.370 0.000 1.066 163 V CA -0.580 61.494 62.300 -0.378 0.000 1.039 163 V CB 2.068 33.768 31.823 -0.206 0.000 1.081 163 V HN 0.382 nan 8.190 nan 0.000 0.467 164 E N 1.629 121.556 120.200 -0.455 0.000 2.378 164 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 164 E C -0.591 175.896 176.600 -0.187 0.000 0.910 164 E CA -0.210 55.930 56.400 -0.434 0.000 0.816 164 E CB 1.541 30.697 29.700 -0.906 0.000 1.359 164 E HN 1.045 nan 8.360 nan 0.000 0.397 165 T N 0.952 115.486 114.554 -0.034 0.000 2.862 165 T HA 0.679 5.029 4.350 -0.000 0.000 0.276 165 T C 0.054 174.781 174.700 0.044 0.000 0.974 165 T CA -0.623 61.501 62.100 0.041 0.000 0.966 165 T CB 1.356 70.256 68.868 0.054 0.000 1.072 165 T HN 0.284 nan 8.240 nan 0.000 0.538 166 T N 0.882 115.479 114.554 0.072 0.000 2.916 166 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 166 T C -0.186 174.566 174.700 0.086 0.000 1.055 166 T CA -0.854 61.294 62.100 0.080 0.000 1.009 166 T CB 1.562 70.489 68.868 0.098 0.000 1.118 166 T HN 0.378 nan 8.240 nan 0.000 0.497 167 K N 1.597 122.045 120.400 0.079 0.000 2.107 167 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 167 K C -2.363 174.308 176.600 0.119 0.000 1.012 167 K CA -1.646 54.689 56.287 0.081 0.000 0.920 167 K CB 0.184 32.715 32.500 0.052 0.000 1.033 167 K HN 0.281 nan 8.250 nan 0.000 0.478 168 P HA 0.010 nan 4.420 nan 0.000 0.268 168 P C -0.953 176.460 177.300 0.188 0.000 1.208 168 P CA 0.300 63.487 63.100 0.146 0.000 0.777 168 P CB 0.701 32.290 31.700 -0.185 0.000 0.875 169 S N 0.771 116.644 115.700 0.287 0.000 2.618 169 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 169 S C -0.916 173.779 174.600 0.158 0.000 1.138 169 S CA -0.913 57.425 58.200 0.230 0.000 0.844 169 S CB 1.517 64.795 63.200 0.130 0.000 1.127 169 S HN 0.203 nan 8.310 nan 0.000 0.474 170 K N 1.814 122.210 120.400 -0.006 0.000 2.143 170 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 170 K C -0.165 176.370 176.600 -0.109 0.000 1.001 170 K CA -0.300 55.848 56.287 -0.232 0.000 0.915 170 K CB 1.168 33.532 32.500 -0.227 0.000 1.047 170 K HN 0.607 nan 8.250 nan 0.000 0.458 171 Q N -0.214 119.508 119.800 -0.129 0.000 2.166 171 Q HA 0.131 4.471 4.340 -0.000 0.000 0.226 171 Q C 1.286 177.249 176.000 -0.063 0.000 0.989 171 Q CA -0.398 55.372 55.803 -0.056 0.000 0.966 171 Q CB 0.863 29.584 28.738 -0.027 0.000 1.173 171 Q HN 0.730 nan 8.270 nan 0.000 0.509 172 S N 0.183 115.861 115.700 -0.036 0.000 2.465 172 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 172 S C 0.945 175.519 174.600 -0.044 0.000 1.000 172 S CA 1.573 59.753 58.200 -0.033 0.000 0.964 172 S CB -0.271 62.918 63.200 -0.018 0.000 0.763 172 S HN 0.769 nan 8.310 nan 0.000 0.512 173 N N 1.118 119.787 118.700 -0.051 0.000 2.273 173 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 173 N C -0.003 175.454 175.510 -0.087 0.000 1.134 173 N CA 0.147 53.164 53.050 -0.055 0.000 0.856 173 N CB -0.678 37.791 38.487 -0.031 0.000 1.068 173 N HN 0.365 nan 8.380 nan 0.000 0.510 174 N N -0.248 118.376 118.700 -0.127 0.000 2.951 174 N HA -0.168 4.572 4.740 -0.000 0.000 0.218 174 N C -0.703 174.636 175.510 -0.285 0.000 0.858 174 N CA 1.194 54.132 53.050 -0.187 0.000 1.050 174 N CB -0.849 37.557 38.487 -0.134 0.000 1.012 174 N HN 0.579 nan 8.380 nan 0.000 0.611 175 K N 0.352 120.635 120.400 -0.195 0.000 2.102 175 K HA 0.356 4.676 4.320 -0.000 0.000 0.244 175 K C 0.015 176.422 176.600 -0.322 0.000 1.021 175 K CA -0.133 56.071 56.287 -0.137 0.000 0.913 175 K CB 0.433 32.953 32.500 0.034 0.000 1.062 175 K HN 0.001 nan 8.250 nan 0.000 0.485 176 Y N -0.525 119.675 120.300 -0.166 0.000 2.545 176 Y HA 0.521 5.071 4.550 -0.000 0.000 0.324 176 Y C -0.009 175.953 175.900 0.103 0.000 1.220 176 Y CA -0.933 57.018 58.100 -0.249 0.000 1.290 176 Y CB 1.529 39.542 38.460 -0.746 0.000 1.355 176 Y HN 0.625 nan 8.280 nan 0.000 0.516 177 A N 0.498 123.566 122.820 0.413 0.000 2.456 177 A HA 0.828 5.148 4.320 -0.000 0.000 0.288 177 A C -1.504 176.312 177.584 0.386 0.000 1.042 177 A CA -0.324 51.969 52.037 0.427 0.000 0.738 177 A CB 0.514 19.639 19.000 0.208 0.000 1.266 177 A HN 0.909 nan 8.150 nan 0.000 0.407 178 A N 1.155 124.188 122.820 0.356 0.000 2.401 178 A HA 0.924 5.244 4.320 -0.000 0.000 0.310 178 A C -0.260 177.376 177.584 0.087 0.000 1.075 178 A CA -0.473 51.689 52.037 0.207 0.000 0.746 178 A CB 1.739 20.881 19.000 0.238 0.000 1.277 178 A HN 1.320 nan 8.150 nan 0.000 0.425 179 S N 0.026 115.780 115.700 0.090 0.000 2.513 179 S HA 0.777 5.247 4.470 -0.000 0.000 0.299 179 S C -0.716 173.960 174.600 0.126 0.000 1.087 179 S CA -0.345 57.907 58.200 0.087 0.000 1.012 179 S CB 1.357 64.604 63.200 0.078 0.000 1.044 179 S HN 1.009 nan 8.310 nan 0.000 0.485 180 S N 2.456 118.264 115.700 0.179 0.000 2.571 180 S HA 0.722 5.192 4.470 -0.000 0.000 0.284 180 S C -1.402 173.467 174.600 0.449 0.000 1.128 180 S CA -0.624 57.741 58.200 0.275 0.000 0.970 180 S CB 0.584 63.957 63.200 0.289 0.000 1.039 180 S HN 0.676 nan 8.310 nan 0.000 0.485 181 Y N 2.734 123.137 120.300 0.173 0.000 2.686 181 Y HA 0.900 5.450 4.550 -0.000 0.000 0.330 181 Y C -1.379 174.269 175.900 -0.419 0.000 1.082 181 Y CA -1.328 56.737 58.100 -0.059 0.000 1.158 181 Y CB 0.914 39.313 38.460 -0.100 0.000 1.333 181 Y HN 0.568 nan 8.280 nan 0.000 0.519 182 L N 1.150 122.167 121.223 -0.343 0.000 2.466 182 L HA 0.587 4.927 4.340 -0.000 0.000 0.258 182 L C -1.367 175.397 176.870 -0.177 0.000 0.973 182 L CA -0.629 53.877 54.840 -0.557 0.000 0.826 182 L CB 2.679 44.105 42.059 -1.055 0.000 1.372 182 L HN 0.895 nan 8.230 nan 0.000 0.409 183 S N 3.692 119.304 115.700 -0.147 0.000 2.500 183 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 183 S C -1.219 173.305 174.600 -0.126 0.000 1.092 183 S CA -0.591 57.550 58.200 -0.098 0.000 1.030 183 S CB 2.084 65.286 63.200 0.004 0.000 1.031 183 S HN 0.247 nan 8.310 nan 0.000 0.483 184 L N 1.859 123.011 121.223 -0.118 0.000 2.359 184 L HA 0.617 4.957 4.340 -0.000 0.000 0.256 184 L C 0.337 177.201 176.870 -0.011 0.000 1.026 184 L CA -0.546 54.262 54.840 -0.053 0.000 0.828 184 L CB 1.802 43.822 42.059 -0.064 0.000 1.406 184 L HN 0.827 nan 8.230 nan 0.000 0.413 185 T N -1.654 112.928 114.554 0.046 0.000 2.743 185 T HA 0.372 4.722 4.350 -0.000 0.000 0.293 185 T C -2.006 172.768 174.700 0.124 0.000 0.945 185 T CA -1.551 60.589 62.100 0.066 0.000 1.030 185 T CB 1.338 70.244 68.868 0.063 0.000 0.912 185 T HN 0.340 nan 8.240 nan 0.000 0.483 186 P HA -0.160 nan 4.420 nan 0.000 0.217 186 P C 1.396 178.838 177.300 0.237 0.000 1.148 186 P CA 0.994 64.221 63.100 0.211 0.000 0.834 186 P CB 0.189 31.981 31.700 0.154 0.000 0.783 187 E N 0.403 120.693 120.200 0.149 0.000 2.038 187 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 187 E C 2.047 178.731 176.600 0.139 0.000 1.000 187 E CA 1.465 57.929 56.400 0.107 0.000 0.803 187 E CB -1.320 28.421 29.700 0.068 0.000 0.750 187 E HN 0.572 nan 8.360 nan 0.000 0.448 188 Q N 0.087 120.001 119.800 0.190 0.000 2.364 188 Q HA -0.114 4.226 4.340 -0.000 0.000 0.207 188 Q C 2.134 178.438 176.000 0.505 0.000 0.970 188 Q CA 0.788 56.758 55.803 0.279 0.000 0.888 188 Q CB -0.667 28.232 28.738 0.269 0.000 0.951 188 Q HN 0.501 nan 8.270 nan 0.000 0.469 189 W N 3.437 124.860 121.300 0.204 0.000 2.353 189 W HA -0.201 4.459 4.660 0.000 0.000 0.319 189 W C 0.665 177.357 176.519 0.288 0.000 1.207 189 W CA 1.239 58.729 57.345 0.242 0.000 1.291 189 W CB 0.195 29.702 29.460 0.079 0.000 1.159 189 W HN 0.133 nan 8.180 nan 0.000 0.478 190 K N 0.937 121.383 120.400 0.078 0.000 2.968 190 K HA 0.051 4.371 4.320 -0.000 0.000 0.249 190 K C 0.462 176.988 176.600 -0.123 0.000 1.062 190 K CA 0.826 57.017 56.287 -0.161 0.000 1.215 190 K CB -0.215 32.190 32.500 -0.158 0.000 1.097 190 K HN -0.003 nan 8.250 nan 0.000 0.462 191 S N -0.619 114.987 115.700 -0.156 0.000 2.663 191 S HA 0.178 4.648 4.470 -0.000 0.000 0.243 191 S C -0.424 173.675 174.600 -0.835 0.000 1.009 191 S CA -0.795 57.143 58.200 -0.437 0.000 0.988 191 S CB -0.416 62.539 63.200 -0.407 0.000 0.896 191 S HN 0.401 nan 8.310 nan 0.000 0.502 192 H N 0.307 119.343 119.070 -0.056 0.000 3.038 192 H HA 0.397 4.953 4.556 -0.000 0.000 0.362 192 H C 0.144 175.401 175.328 -0.119 0.000 1.167 192 H CA -0.772 55.206 56.048 -0.117 0.000 1.197 192 H CB 1.439 31.038 29.762 -0.272 0.000 1.840 192 H HN 0.044 nan 8.280 nan 0.000 0.540 193 R N 0.972 121.475 120.500 0.006 0.000 2.062 193 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 193 R C 0.828 177.138 176.300 0.018 0.000 1.136 193 R CA 1.482 57.572 56.100 -0.016 0.000 0.948 193 R CB 0.110 30.403 30.300 -0.012 0.000 0.845 193 R HN 0.566 nan 8.270 nan 0.000 0.430 194 S N -1.415 114.302 115.700 0.029 0.000 2.709 194 S HA 0.557 5.027 4.470 -0.000 0.000 0.302 194 S C -1.227 173.413 174.600 0.067 0.000 1.127 194 S CA -0.903 57.361 58.200 0.106 0.000 0.905 194 S CB 1.548 64.798 63.200 0.084 0.000 1.151 194 S HN 0.142 nan 8.310 nan 0.000 0.510 195 Y N -0.116 120.316 120.300 0.220 0.000 2.401 195 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 195 Y C -0.485 175.548 175.900 0.222 0.000 1.071 195 Y CA -0.537 57.717 58.100 0.256 0.000 1.049 195 Y CB 2.570 41.257 38.460 0.379 0.000 1.239 195 Y HN 0.779 nan 8.280 nan 0.000 0.437 196 S N 2.168 118.056 115.700 0.314 0.000 2.437 196 S HA 0.412 4.882 4.470 -0.000 0.000 0.305 196 S C -0.843 173.764 174.600 0.012 0.000 1.109 196 S CA -0.627 57.657 58.200 0.140 0.000 1.099 196 S CB 1.215 64.453 63.200 0.063 0.000 1.004 196 S HN 0.727 nan 8.310 nan 0.000 0.475 197 c N 4.124 122.612 118.600 -0.187 0.000 2.295 197 c HA 0.585 5.155 4.570 -0.000 0.000 0.331 197 c C -0.286 173.570 174.090 -0.390 0.000 1.280 197 c CA -0.213 55.735 56.329 -0.635 0.000 1.746 197 c CB -0.049 41.984 42.510 -0.795 0.000 2.328 197 c HN 0.894 nan 8.230 nan 0.000 0.521 198 Q N 4.861 124.406 119.800 -0.425 0.000 2.337 198 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 198 Q C -1.753 174.119 176.000 -0.214 0.000 0.982 198 Q CA -0.293 55.367 55.803 -0.237 0.000 0.734 198 Q CB 1.790 30.433 28.738 -0.158 0.000 1.272 198 Q HN 0.704 nan 8.270 nan 0.000 0.461 199 V N 3.193 123.003 119.914 -0.174 0.000 2.357 199 V HA 0.397 4.516 4.120 -0.000 0.000 0.284 199 V C 0.002 176.043 176.094 -0.088 0.000 1.018 199 V CA -0.520 61.687 62.300 -0.156 0.000 0.841 199 V CB 1.621 33.319 31.823 -0.208 0.000 0.991 199 V HN 0.703 nan 8.190 nan 0.000 0.437 200 T N 3.794 118.317 114.554 -0.051 0.000 2.806 200 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 200 T C -0.305 174.441 174.700 0.077 0.000 0.966 200 T CA 0.008 62.110 62.100 0.003 0.000 1.060 200 T CB 0.243 69.108 68.868 -0.005 0.000 0.927 200 T HN 0.898 nan 8.240 nan 0.000 0.485 201 H N 2.804 121.862 119.070 -0.020 0.000 2.643 201 H HA 0.241 4.797 4.556 -0.000 0.000 0.229 201 H C -0.539 174.809 175.328 0.034 0.000 1.410 201 H CA -0.459 55.603 56.048 0.023 0.000 1.458 201 H CB -0.330 29.463 29.762 0.053 0.000 1.792 201 H HN 0.859 nan 8.280 nan 0.000 0.563 202 E N 1.204 121.344 120.200 -0.099 0.000 2.807 202 E HA -0.202 4.148 4.350 -0.000 0.000 0.169 202 E C 0.616 177.191 176.600 -0.042 0.000 1.548 202 E CA 0.786 57.116 56.400 -0.117 0.000 0.697 202 E CB -1.917 27.657 29.700 -0.209 0.000 1.106 202 E HN 1.159 nan 8.360 nan 0.000 0.382 203 G N 1.385 110.177 108.800 -0.013 0.000 4.677 203 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.215 203 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.215 203 G C 0.384 175.295 174.900 0.017 0.000 1.506 203 G CA -0.085 45.017 45.100 0.002 0.000 1.016 203 G HN 1.034 nan 8.290 nan 0.000 0.653 204 S N 2.634 118.357 115.700 0.038 0.000 2.714 204 S HA 0.443 4.913 4.470 -0.000 0.000 0.318 204 S C 0.178 174.803 174.600 0.042 0.000 1.219 204 S CA 1.069 59.300 58.200 0.050 0.000 1.175 204 S CB 0.499 63.752 63.200 0.089 0.000 0.961 204 S HN 0.758 nan 8.310 nan 0.000 0.518 205 T N 3.620 118.184 114.554 0.016 0.000 2.797 205 T HA 0.544 4.894 4.350 -0.000 0.000 0.279 205 T C -0.233 174.458 174.700 -0.015 0.000 0.991 205 T CA -0.591 61.506 62.100 -0.004 0.000 0.979 205 T CB 1.290 70.152 68.868 -0.009 0.000 0.943 205 T HN 0.294 nan 8.240 nan 0.000 0.444 206 V N 2.649 122.541 119.914 -0.036 0.000 2.656 206 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 206 V C -0.329 175.726 176.094 -0.065 0.000 1.051 206 V CA -0.871 61.403 62.300 -0.044 0.000 0.893 206 V CB 1.999 33.794 31.823 -0.047 0.000 0.999 206 V HN 0.910 nan 8.190 nan 0.000 0.426 207 E N 3.542 123.711 120.200 -0.051 0.000 2.210 207 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 207 E C -1.078 175.499 176.600 -0.039 0.000 0.883 207 E CA -0.756 55.610 56.400 -0.057 0.000 0.761 207 E CB 1.354 31.032 29.700 -0.037 0.000 1.156 207 E HN 0.488 nan 8.360 nan 0.000 0.412 208 K N 1.931 122.303 120.400 -0.048 0.000 2.258 208 K HA 0.597 4.917 4.320 -0.000 0.000 0.236 208 K C -0.975 175.641 176.600 0.028 0.000 1.008 208 K CA -0.862 55.418 56.287 -0.010 0.000 0.869 208 K CB 2.000 34.492 32.500 -0.012 0.000 1.171 208 K HN 0.535 nan 8.250 nan 0.000 0.447 209 T N 0.334 114.929 114.554 0.067 0.000 3.186 209 T HA 0.237 4.587 4.350 -0.000 0.000 0.320 209 T C -0.355 174.443 174.700 0.164 0.000 0.955 209 T CA -0.826 61.347 62.100 0.122 0.000 1.030 209 T CB 0.887 69.807 68.868 0.087 0.000 1.013 209 T HN 0.359 nan 8.240 nan 0.000 0.454 210 V N 0.829 120.901 119.914 0.263 0.000 2.686 210 V HA 0.993 5.113 4.120 -0.000 0.000 0.295 210 V C 0.123 176.448 176.094 0.385 0.000 1.057 210 V CA -0.899 61.601 62.300 0.333 0.000 1.012 210 V CB 1.002 33.074 31.823 0.415 0.000 1.006 210 V HN 1.057 nan 8.190 nan 0.000 0.477 211 A N 4.602 127.591 122.820 0.281 0.000 2.393 211 A HA 0.896 5.216 4.320 -0.000 0.000 0.306 211 A C -2.773 174.771 177.584 -0.068 0.000 1.050 211 A CA -1.747 50.351 52.037 0.101 0.000 0.724 211 A CB 1.564 20.598 19.000 0.056 0.000 1.248 211 A HN 0.793 nan 8.150 nan 0.000 0.424 212 P HA 0.347 nan 4.420 nan 0.000 0.271 212 P C -0.355 176.770 177.300 -0.292 0.000 1.226 212 P CA 0.421 63.100 63.100 -0.702 0.000 0.765 212 P CB 1.021 32.106 31.700 -1.024 0.000 0.835 213 T N 2.386 116.843 114.554 -0.162 0.000 2.916 213 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 213 T C -0.877 173.821 174.700 -0.003 0.000 1.055 213 T CA -0.396 61.679 62.100 -0.041 0.000 1.009 213 T CB 1.351 70.239 68.868 0.034 0.000 1.118 213 T HN 0.219 nan 8.240 nan 0.000 0.497 214 E N 0.550 120.751 120.200 0.002 0.000 2.218 214 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 214 E C 0.151 176.769 176.600 0.030 0.000 0.879 214 E CA -0.497 55.917 56.400 0.023 0.000 0.762 214 E CB 0.922 30.621 29.700 -0.001 0.000 1.166 214 E HN 0.570 nan 8.360 nan 0.000 0.415 215 C N 1.751 121.077 119.300 0.044 0.000 2.410 215 C HA 0.008 4.468 4.460 -0.000 0.000 0.281 215 C C 0.784 175.789 174.990 0.024 0.000 1.318 215 C CA 0.871 59.911 59.018 0.037 0.000 1.776 215 C CB -0.501 27.263 27.740 0.040 0.000 1.942 215 C HN 0.612 nan 8.230 nan 0.000 0.508 216 S N 0.000 115.713 115.700 0.021 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.208 58.200 0.013 0.000 1.107 216 S CB 0.000 63.208 63.200 0.013 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517