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 2x7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.624 176.600 0.041 0.000 1.382 1 E CA 0.000 56.436 56.400 0.059 0.000 0.976 1 E CB 0.000 29.743 29.700 0.071 0.000 0.812 2 L N 2.579 123.823 121.223 0.035 0.000 2.439 2 L HA 0.565 4.905 4.340 -0.001 0.000 0.269 2 L C -0.655 176.180 176.870 -0.060 0.000 1.179 2 L CA -0.220 54.562 54.840 -0.097 0.000 0.828 2 L CB 1.407 43.359 42.059 -0.177 0.000 1.106 2 L HN 0.115 nan 8.230 nan 0.000 0.467 3 V N 5.412 125.282 119.914 -0.072 0.000 2.789 3 V HA 0.469 4.589 4.120 -0.001 0.000 0.311 3 V C -0.190 175.889 176.094 -0.025 0.000 1.073 3 V CA -0.796 61.489 62.300 -0.026 0.000 0.921 3 V CB 2.217 34.039 31.823 -0.001 0.000 1.009 3 V HN 0.710 nan 8.190 nan 0.000 0.426 4 M N 2.691 122.293 119.600 0.004 0.000 2.227 4 M HA 0.446 4.926 4.480 -0.001 0.000 0.335 4 M C -0.256 176.076 176.300 0.054 0.000 1.053 4 M CA -0.336 54.973 55.300 0.016 0.000 0.973 4 M CB 1.300 33.897 32.600 -0.004 0.000 1.623 4 M HN 0.529 nan 8.290 nan 0.000 0.434 5 T N 2.868 117.462 114.554 0.066 0.000 3.042 5 T HA 0.320 4.670 4.350 -0.001 0.000 0.356 5 T C -0.050 174.712 174.700 0.105 0.000 1.233 5 T CA -0.346 61.801 62.100 0.078 0.000 1.038 5 T CB 0.275 69.181 68.868 0.064 0.000 1.089 5 T HN 0.567 nan 8.240 nan 0.000 0.531 6 Q N 3.044 122.910 119.800 0.110 0.000 2.279 6 Q HA 0.476 4.816 4.340 -0.001 0.000 0.256 6 Q C -0.327 175.742 176.000 0.114 0.000 0.937 6 Q CA -0.397 55.491 55.803 0.141 0.000 0.933 6 Q CB 0.487 29.310 28.738 0.143 0.000 1.189 6 Q HN 0.649 nan 8.270 nan 0.000 0.417 7 T N 2.522 117.151 114.554 0.126 0.000 2.921 7 T HA 0.659 5.008 4.350 -0.001 0.000 0.297 7 T C -2.741 172.006 174.700 0.078 0.000 1.013 7 T CA -1.770 60.381 62.100 0.086 0.000 0.990 7 T CB 1.738 70.648 68.868 0.070 0.000 1.023 7 T HN 0.416 nan 8.240 nan 0.000 0.447 8 P HA 0.429 nan 4.420 nan 0.000 0.297 8 P C 0.643 177.967 177.300 0.040 0.000 1.307 8 P CA -0.565 62.558 63.100 0.038 0.000 0.773 8 P CB 0.914 32.628 31.700 0.023 0.000 1.265 9 S N -1.422 114.297 115.700 0.031 0.000 2.371 9 S HA 0.016 4.485 4.470 -0.001 0.000 0.224 9 S C 1.141 175.756 174.600 0.024 0.000 1.029 9 S CA 0.953 59.169 58.200 0.026 0.000 0.978 9 S CB -0.272 62.943 63.200 0.025 0.000 0.833 9 S HN 0.654 nan 8.310 nan 0.000 0.466 10 S N -0.567 115.149 115.700 0.027 0.000 2.627 10 S HA 0.725 5.195 4.470 -0.001 0.000 0.283 10 S C -1.572 173.044 174.600 0.027 0.000 1.127 10 S CA -0.585 57.634 58.200 0.033 0.000 0.863 10 S CB 2.016 65.236 63.200 0.034 0.000 1.121 10 S HN 0.158 nan 8.310 nan 0.000 0.479 11 V N 2.227 122.160 119.914 0.031 0.000 2.882 11 V HA 0.689 4.809 4.120 -0.001 0.000 0.295 11 V C -1.441 174.673 176.094 0.033 0.000 1.273 11 V CA -0.273 62.038 62.300 0.018 0.000 0.949 11 V CB 1.947 33.764 31.823 -0.010 0.000 1.071 11 V HN 0.984 nan 8.190 nan 0.000 0.432 12 S N 4.862 120.582 115.700 0.034 0.000 2.501 12 S HA 0.923 5.392 4.470 -0.001 0.000 0.301 12 S C -0.889 173.729 174.600 0.031 0.000 1.096 12 S CA -0.637 57.596 58.200 0.055 0.000 1.063 12 S CB 1.838 65.084 63.200 0.076 0.000 1.042 12 S HN 0.939 nan 8.310 nan 0.000 0.494 13 E N 1.711 121.929 120.200 0.029 0.000 2.381 13 E HA 0.419 4.768 4.350 -0.001 0.000 0.286 13 E C -3.028 173.565 176.600 -0.011 0.000 0.960 13 E CA -1.551 54.848 56.400 -0.002 0.000 0.793 13 E CB 1.764 31.445 29.700 -0.033 0.000 1.225 13 E HN 0.297 nan 8.360 nan 0.000 0.420 14 P HA 0.134 nan 4.420 nan 0.000 0.274 14 P C -0.286 176.984 177.300 -0.049 0.000 1.256 14 P CA -0.467 62.611 63.100 -0.037 0.000 0.795 14 P CB 0.589 32.273 31.700 -0.028 0.000 1.038 15 V N 0.688 120.568 119.914 -0.058 0.000 2.655 15 V HA 0.301 4.421 4.120 -0.001 0.000 0.300 15 V C 1.779 177.843 176.094 -0.051 0.000 1.044 15 V CA 1.967 64.234 62.300 -0.056 0.000 1.095 15 V CB -0.437 31.352 31.823 -0.056 0.000 0.952 15 V HN 1.098 nan 8.190 nan 0.000 0.485 16 G N 3.904 112.670 108.800 -0.056 0.000 2.420 16 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.221 16 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.221 16 G C 0.742 175.603 174.900 -0.065 0.000 1.117 16 G CA 0.084 45.151 45.100 -0.056 0.000 0.657 16 G HN 1.455 nan 8.290 nan 0.000 0.512 17 G N 0.680 109.443 108.800 -0.062 0.000 2.568 17 G HA2 0.492 4.452 3.960 -0.001 0.000 0.231 17 G HA3 0.492 4.452 3.960 -0.001 0.000 0.231 17 G C 0.458 175.303 174.900 -0.090 0.000 1.261 17 G CA 1.639 46.700 45.100 -0.066 0.000 0.855 17 G HN 1.619 nan 8.290 nan 0.000 0.576 18 T N -1.236 113.262 114.554 -0.093 0.000 2.823 18 T HA 0.598 4.948 4.350 -0.001 0.000 0.279 18 T C -0.280 174.341 174.700 -0.131 0.000 0.998 18 T CA -0.767 61.259 62.100 -0.124 0.000 0.994 18 T CB 1.565 70.361 68.868 -0.121 0.000 0.960 18 T HN 0.520 nan 8.240 nan 0.000 0.448 19 V N 3.489 123.296 119.914 -0.179 0.000 2.667 19 V HA 0.791 4.910 4.120 -0.001 0.000 0.308 19 V C 0.300 176.268 176.094 -0.210 0.000 1.048 19 V CA -0.980 61.208 62.300 -0.186 0.000 0.928 19 V CB 1.892 33.587 31.823 -0.214 0.000 1.004 19 V HN 1.176 nan 8.190 nan 0.000 0.444 20 T N 1.036 115.485 114.554 -0.175 0.000 2.965 20 T HA 0.762 5.111 4.350 -0.001 0.000 0.306 20 T C -0.956 173.659 174.700 -0.142 0.000 0.991 20 T CA -0.343 61.657 62.100 -0.167 0.000 1.001 20 T CB 0.730 69.530 68.868 -0.113 0.000 0.984 20 T HN 0.296 nan 8.240 nan 0.000 0.446 21 I N 2.564 123.012 120.570 -0.203 0.000 2.377 21 I HA 0.555 4.725 4.170 -0.001 0.000 0.293 21 I C 0.123 176.263 176.117 0.038 0.000 0.987 21 I CA -0.761 60.487 61.300 -0.087 0.000 1.185 21 I CB 1.641 39.606 38.000 -0.058 0.000 1.341 21 I HN 0.468 nan 8.210 nan 0.000 0.455 22 K N 5.393 125.901 120.400 0.179 0.000 2.221 22 K HA 0.600 4.920 4.320 -0.001 0.000 0.258 22 K C -1.813 174.996 176.600 0.349 0.000 0.944 22 K CA -0.324 56.116 56.287 0.254 0.000 0.823 22 K CB 1.769 34.349 32.500 0.133 0.000 1.113 22 K HN 0.734 nan 8.250 nan 0.000 0.431 23 c N 3.284 122.133 118.600 0.414 0.000 2.369 23 c HA 0.331 4.900 4.570 -0.001 0.000 0.322 23 c C -0.522 173.731 174.090 0.271 0.000 1.258 23 c CA -0.628 55.877 56.329 0.294 0.000 1.487 23 c CB 1.124 43.732 42.510 0.164 0.000 2.165 23 c HN 0.806 nan 8.230 nan 0.000 0.483 24 Q N 2.599 122.504 119.800 0.175 0.000 2.425 24 Q HA 0.611 4.951 4.340 -0.001 0.000 0.254 24 Q C -0.203 175.864 176.000 0.112 0.000 1.032 24 Q CA -0.036 55.851 55.803 0.139 0.000 0.798 24 Q CB 1.044 29.836 28.738 0.090 0.000 1.210 24 Q HN 0.862 nan 8.270 nan 0.000 0.491 25 A N 2.837 125.751 122.820 0.157 0.000 2.511 25 A HA 0.227 4.547 4.320 -0.001 0.000 0.242 25 A C 0.934 178.532 177.584 0.024 0.000 1.069 25 A CA 0.537 52.628 52.037 0.091 0.000 0.763 25 A CB 0.425 19.546 19.000 0.202 0.000 1.001 25 A HN 0.856 nan 8.150 nan 0.000 0.498 26 S N 1.213 116.888 115.700 -0.042 0.000 2.558 26 S HA 0.145 4.615 4.470 -0.001 0.000 0.217 26 S C 0.730 175.280 174.600 -0.083 0.000 0.975 26 S CA 1.015 59.185 58.200 -0.050 0.000 0.912 26 S CB -0.208 62.960 63.200 -0.053 0.000 0.776 26 S HN 0.818 nan 8.310 nan 0.000 0.526 27 Q N -0.768 118.942 119.800 -0.150 0.000 2.893 27 Q HA 0.434 4.773 4.340 -0.001 0.000 0.331 27 Q C 1.096 177.053 176.000 -0.072 0.000 0.893 27 Q CA 0.101 55.808 55.803 -0.160 0.000 0.783 27 Q CB 1.124 29.615 28.738 -0.413 0.000 1.440 27 Q HN 0.208 nan 8.270 nan 0.000 0.508 28 S N 0.479 116.207 115.700 0.045 0.000 2.490 28 S HA -0.239 4.230 4.470 -0.001 0.000 0.243 28 S C 0.584 175.288 174.600 0.173 0.000 1.052 28 S CA 1.506 59.794 58.200 0.147 0.000 1.254 28 S CB -0.841 62.503 63.200 0.240 0.000 1.191 28 S HN 0.660 nan 8.310 nan 0.000 0.422 29 I N 1.483 122.220 120.570 0.278 0.000 8.141 29 I HA -0.227 3.942 4.170 -0.001 0.000 0.126 29 I C 0.935 177.174 176.117 0.203 0.000 1.794 29 I CA 0.083 61.572 61.300 0.316 0.000 2.140 29 I CB -1.498 36.602 38.000 0.166 0.000 3.671 29 I HN 0.458 nan 8.210 nan 0.000 0.200 30 S N 3.321 119.014 115.700 -0.011 0.000 2.303 30 S HA 0.013 4.482 4.470 -0.001 0.000 0.170 30 S C 1.249 175.855 174.600 0.009 0.000 1.226 30 S CA 0.847 58.986 58.200 -0.101 0.000 1.750 30 S CB 0.019 63.000 63.200 -0.366 0.000 0.714 30 S HN 0.730 nan 8.310 nan 0.000 0.383 31 S N 0.245 115.881 115.700 -0.108 0.000 2.614 31 S HA 0.183 4.653 4.470 -0.001 0.000 0.230 31 S C -0.028 174.677 174.600 0.174 0.000 0.952 31 S CA -0.364 57.859 58.200 0.038 0.000 0.949 31 S CB -0.369 62.831 63.200 -0.001 0.000 0.786 31 S HN 0.466 nan 8.310 nan 0.000 0.478 32 W N 2.161 123.479 121.300 0.030 0.000 3.168 32 W HA 0.270 4.929 4.660 -0.001 0.000 0.332 32 W C 0.007 176.466 176.519 -0.101 0.000 1.193 32 W CA -0.461 56.897 57.345 0.022 0.000 1.746 32 W CB -0.178 29.328 29.460 0.077 0.000 0.907 32 W HN 0.212 nan 8.180 nan 0.000 0.726 33 L N 0.906 122.180 121.223 0.085 0.000 2.431 33 L HA 0.501 4.841 4.340 -0.001 0.000 0.266 33 L C -0.342 176.464 176.870 -0.107 0.000 0.978 33 L CA -0.314 54.422 54.840 -0.174 0.000 0.822 33 L CB 1.737 43.467 42.059 -0.549 0.000 1.310 33 L HN -0.211 nan 8.230 nan 0.000 0.409 34 S N 1.598 117.168 115.700 -0.216 0.000 2.549 34 S HA 0.677 5.146 4.470 -0.001 0.000 0.280 34 S C -1.692 172.616 174.600 -0.487 0.000 1.109 34 S CA -0.696 57.369 58.200 -0.226 0.000 0.905 34 S CB 1.082 64.221 63.200 -0.101 0.000 1.081 34 S HN 0.554 nan 8.310 nan 0.000 0.477 35 W N 1.125 122.216 121.300 -0.348 0.000 2.529 35 W HA 0.671 5.331 4.660 -0.000 0.000 0.321 35 W C -1.266 174.968 176.519 -0.474 0.000 1.047 35 W CA -0.517 56.693 57.345 -0.225 0.000 1.216 35 W CB 1.136 30.601 29.460 0.008 0.000 1.357 35 W HN 0.660 nan 8.180 nan 0.000 0.489 36 Y N 1.241 121.819 120.300 0.463 0.000 2.425 36 Y HA 0.322 4.872 4.550 -0.001 0.000 0.344 36 Y C -0.058 175.960 175.900 0.197 0.000 0.969 36 Y CA -1.436 56.829 58.100 0.275 0.000 1.052 36 Y CB 1.860 40.441 38.460 0.200 0.000 1.215 36 Y HN 0.301 nan 8.280 nan 0.000 0.451 37 Q N 3.292 123.140 119.800 0.079 0.000 2.271 37 Q HA 0.324 4.664 4.340 -0.001 0.000 0.258 37 Q C -1.261 174.659 176.000 -0.133 0.000 0.936 37 Q CA -0.739 54.843 55.803 -0.369 0.000 0.909 37 Q CB 1.577 30.062 28.738 -0.420 0.000 1.253 37 Q HN 0.813 nan 8.270 nan 0.000 0.440 38 Q N 4.256 123.978 119.800 -0.131 0.000 2.397 38 Q HA 0.283 4.623 4.340 -0.001 0.000 0.260 38 Q C -1.361 174.620 176.000 -0.031 0.000 1.002 38 Q CA -0.421 55.367 55.803 -0.024 0.000 0.716 38 Q CB 1.191 29.968 28.738 0.065 0.000 1.258 38 Q HN 0.553 nan 8.270 nan 0.000 0.477 39 K N 3.603 123.980 120.400 -0.038 0.000 2.258 39 K HA 0.299 4.618 4.320 -0.001 0.000 0.264 39 K C -2.218 174.381 176.600 -0.003 0.000 1.007 39 K CA -1.427 54.850 56.287 -0.017 0.000 0.941 39 K CB 0.502 32.992 32.500 -0.017 0.000 0.966 39 K HN 0.444 nan 8.250 nan 0.000 0.480 40 P HA -0.034 nan 4.420 nan 0.000 0.268 40 P C -0.048 177.251 177.300 -0.000 0.000 1.205 40 P CA 0.200 63.308 63.100 0.012 0.000 0.771 40 P CB 0.462 32.176 31.700 0.024 0.000 0.858 41 G N 1.623 110.420 108.800 -0.005 0.000 2.372 41 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.297 41 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.297 41 G C -0.275 174.613 174.900 -0.021 0.000 1.005 41 G CA 0.113 45.205 45.100 -0.014 0.000 1.173 41 G HN 0.769 nan 8.290 nan 0.000 0.511 42 Q N -0.606 119.176 119.800 -0.029 0.000 2.438 42 Q HA 0.388 4.727 4.340 -0.001 0.000 0.272 42 Q C -2.773 173.196 176.000 -0.052 0.000 0.994 42 Q CA -1.571 54.212 55.803 -0.034 0.000 0.887 42 Q CB 2.929 31.651 28.738 -0.026 0.000 1.432 42 Q HN 0.249 nan 8.270 nan 0.000 0.392 43 P HA 0.328 nan 4.420 nan 0.000 0.284 43 P C -2.598 174.655 177.300 -0.078 0.000 1.253 43 P CA -1.316 61.733 63.100 -0.084 0.000 0.800 43 P CB -0.031 31.622 31.700 -0.077 0.000 0.961 44 P HA 0.038 nan 4.420 nan 0.000 0.267 44 P C -0.078 177.232 177.300 0.017 0.000 1.195 44 P CA 0.461 63.521 63.100 -0.067 0.000 0.773 44 P CB 0.338 31.925 31.700 -0.188 0.000 0.837 45 K N 2.510 122.969 120.400 0.099 0.000 2.292 45 K HA 0.360 4.680 4.320 -0.001 0.000 0.257 45 K C -0.777 175.984 176.600 0.269 0.000 0.940 45 K CA -1.020 55.339 56.287 0.120 0.000 0.811 45 K CB 1.130 33.643 32.500 0.023 0.000 1.120 45 K HN 0.401 nan 8.250 nan 0.000 0.428 46 L N 5.506 126.909 121.223 0.301 0.000 2.367 46 L HA 0.140 4.479 4.340 -0.001 0.000 0.275 46 L C 0.470 177.364 176.870 0.039 0.000 1.129 46 L CA 0.238 55.198 54.840 0.200 0.000 0.839 46 L CB 0.434 42.641 42.059 0.246 0.000 1.133 46 L HN 0.740 nan 8.230 nan 0.000 0.453 47 L N 5.238 126.440 121.223 -0.035 0.000 2.453 47 L HA 0.327 4.666 4.340 -0.001 0.000 0.190 47 L C -0.100 176.792 176.870 0.037 0.000 1.093 47 L CA -0.156 54.644 54.840 -0.066 0.000 0.834 47 L CB -0.001 41.980 42.059 -0.130 0.000 1.090 47 L HN 0.414 nan 8.230 nan 0.000 0.489 48 I N 0.432 121.050 120.570 0.079 0.000 2.465 48 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 48 I C -0.949 175.220 176.117 0.086 0.000 1.014 48 I CA -0.682 60.670 61.300 0.088 0.000 1.093 48 I CB 1.512 39.633 38.000 0.203 0.000 1.267 48 I HN 0.071 nan 8.210 nan 0.000 0.431 49 Y N 2.244 122.581 120.300 0.061 0.000 2.630 49 Y HA 0.537 5.086 4.550 -0.001 0.000 0.337 49 Y C 0.198 176.156 175.900 0.097 0.000 1.051 49 Y CA -1.420 56.712 58.100 0.053 0.000 1.121 49 Y CB 0.584 39.081 38.460 0.061 0.000 1.299 49 Y HN 0.557 nan 8.280 nan 0.000 0.498 50 D N 1.163 121.714 120.400 0.251 0.000 2.706 50 D HA -0.301 4.339 4.640 -0.001 0.000 0.230 50 D C 1.309 177.648 176.300 0.065 0.000 1.184 50 D CA 1.571 55.679 54.000 0.181 0.000 0.628 50 D CB -1.033 39.920 40.800 0.255 0.000 1.019 50 D HN 1.300 nan 8.370 nan 0.000 0.415 51 A N -0.940 121.936 122.820 0.093 0.000 4.625 51 A HA -0.413 3.907 4.320 -0.001 0.000 0.257 51 A C 1.763 179.444 177.584 0.162 0.000 0.700 51 A CA 3.157 55.300 52.037 0.177 0.000 1.106 51 A CB -1.719 17.443 19.000 0.270 0.000 1.082 51 A HN 1.195 nan 8.150 nan 0.000 0.700 52 S N -1.386 114.326 115.700 0.019 0.000 2.820 52 S HA 0.261 4.730 4.470 -0.001 0.000 0.265 52 S C -0.194 174.338 174.600 -0.114 0.000 1.043 52 S CA 0.149 58.342 58.200 -0.012 0.000 1.245 52 S CB -0.295 62.910 63.200 0.009 0.000 1.187 52 S HN 0.824 nan 8.310 nan 0.000 0.673 53 N N 2.798 121.308 118.700 -0.317 0.000 2.372 53 N HA 0.535 5.275 4.740 -0.001 0.000 0.291 53 N C -0.979 174.254 175.510 -0.462 0.000 1.024 53 N CA -0.759 52.032 53.050 -0.433 0.000 0.873 53 N CB 2.184 40.296 38.487 -0.626 0.000 1.206 53 N HN 0.248 nan 8.380 nan 0.000 0.486 54 L N -0.598 120.555 121.223 -0.116 0.000 2.326 54 L HA 0.691 5.031 4.340 -0.001 0.000 0.278 54 L C 0.646 177.648 176.870 0.220 0.000 1.092 54 L CA -0.801 54.063 54.840 0.041 0.000 0.810 54 L CB 0.202 42.303 42.059 0.070 0.000 1.153 54 L HN 0.597 nan 8.230 nan 0.000 0.439 55 A N 2.487 125.468 122.820 0.268 0.000 2.448 55 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 55 A C 0.720 178.386 177.584 0.137 0.000 1.080 55 A CA -0.181 52.006 52.037 0.250 0.000 0.779 55 A CB -0.226 18.869 19.000 0.158 0.000 1.026 55 A HN 0.881 nan 8.150 nan 0.000 0.499 56 S N -0.531 115.226 115.700 0.096 0.000 2.576 56 S HA 0.474 4.943 4.470 -0.001 0.000 0.276 56 S C 1.481 176.108 174.600 0.044 0.000 1.339 56 S CA 0.775 59.014 58.200 0.065 0.000 1.039 56 S CB 0.822 64.050 63.200 0.048 0.000 0.902 56 S HN 2.130 nan 8.310 nan 0.000 0.516 57 G N 1.428 110.252 108.800 0.040 0.000 2.579 57 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.222 57 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.222 57 G C 0.157 175.075 174.900 0.030 0.000 1.201 57 G CA -0.068 45.050 45.100 0.030 0.000 0.710 57 G HN 0.903 nan 8.290 nan 0.000 0.516 58 V N 4.545 124.468 119.914 0.015 0.000 2.584 58 V HA 0.349 4.468 4.120 -0.001 0.000 0.303 58 V C -0.806 175.335 176.094 0.078 0.000 1.035 58 V CA -0.105 62.185 62.300 -0.017 0.000 1.172 58 V CB 0.408 32.177 31.823 -0.091 0.000 0.896 58 V HN 0.516 nan 8.190 nan 0.000 0.486 59 P HA 0.183 nan 4.420 nan 0.000 0.277 59 P C 0.951 178.402 177.300 0.252 0.000 1.240 59 P CA -0.275 62.949 63.100 0.206 0.000 0.798 59 P CB 1.072 32.906 31.700 0.224 0.000 0.979 60 S N 3.138 118.921 115.700 0.138 0.000 2.413 60 S HA -0.288 4.181 4.470 -0.001 0.000 0.237 60 S C 1.676 176.312 174.600 0.060 0.000 1.044 60 S CA 1.483 59.737 58.200 0.089 0.000 1.024 60 S CB -1.093 62.135 63.200 0.046 0.000 0.829 60 S HN 0.675 nan 8.310 nan 0.000 0.475 61 R N 0.393 120.907 120.500 0.023 0.000 2.303 61 R HA 0.049 4.388 4.340 -0.001 0.000 0.225 61 R C -0.384 175.748 176.300 -0.280 0.000 1.114 61 R CA 0.599 56.616 56.100 -0.139 0.000 1.007 61 R CB -0.712 29.463 30.300 -0.208 0.000 0.861 61 R HN 0.431 nan 8.270 nan 0.000 0.471 62 F N 1.539 121.470 119.950 -0.031 0.000 2.411 62 F HA 0.408 4.935 4.527 -0.001 0.000 0.355 62 F C 0.132 175.889 175.800 -0.070 0.000 1.117 62 F CA -0.658 57.312 58.000 -0.050 0.000 1.139 62 F CB 1.436 40.435 39.000 -0.002 0.000 1.120 62 F HN -0.116 nan 8.300 nan 0.000 0.493 63 M N 2.623 122.220 119.600 -0.005 0.000 2.327 63 M HA 0.565 5.045 4.480 -0.001 0.000 0.298 63 M C -0.141 176.099 176.300 -0.101 0.000 1.065 63 M CA -0.277 54.996 55.300 -0.046 0.000 0.916 63 M CB 2.436 34.990 32.600 -0.076 0.000 1.630 63 M HN 0.636 nan 8.290 nan 0.000 0.442 64 G N 0.761 109.532 108.800 -0.049 0.000 2.448 64 G HA2 0.846 4.806 3.960 -0.001 0.000 0.324 64 G HA3 0.846 4.806 3.960 -0.001 0.000 0.324 64 G C -1.209 173.718 174.900 0.047 0.000 1.203 64 G CA -0.394 44.696 45.100 -0.016 0.000 0.954 64 G HN 0.795 nan 8.290 nan 0.000 0.480 65 S N -0.479 115.295 115.700 0.123 0.000 2.655 65 S HA 0.901 5.370 4.470 -0.001 0.000 0.266 65 S C -0.555 174.170 174.600 0.209 0.000 1.149 65 S CA 0.080 58.353 58.200 0.121 0.000 0.818 65 S CB 1.511 64.732 63.200 0.035 0.000 1.130 65 S HN 2.335 nan 8.310 nan 0.000 0.476 66 G N -0.001 108.846 108.800 0.078 0.000 2.473 66 G HA2 0.514 4.474 3.960 -0.001 0.000 0.298 66 G HA3 0.514 4.474 3.960 -0.001 0.000 0.298 66 G C -1.460 173.304 174.900 -0.226 0.000 1.575 66 G CA -0.438 44.571 45.100 -0.152 0.000 0.846 66 G HN 0.998 nan 8.290 nan 0.000 0.585 67 S N 0.572 116.071 115.700 -0.335 0.000 2.399 67 S HA 0.534 5.004 4.470 -0.001 0.000 0.215 67 S C 1.274 175.724 174.600 -0.251 0.000 1.456 67 S CA 0.696 58.767 58.200 -0.216 0.000 1.199 67 S CB 0.609 63.733 63.200 -0.126 0.000 1.063 67 S HN 2.351 nan 8.310 nan 0.000 0.476 68 G N 2.729 111.391 108.800 -0.230 0.000 3.246 68 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.227 68 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.227 68 G C 0.964 175.797 174.900 -0.112 0.000 1.291 68 G CA 1.403 46.431 45.100 -0.121 0.000 0.900 68 G HN 0.626 nan 8.290 nan 0.000 0.538 69 T N 0.814 115.260 114.554 -0.179 0.000 3.087 69 T HA 0.334 4.683 4.350 -0.001 0.000 0.283 69 T C -0.128 174.516 174.700 -0.092 0.000 0.956 69 T CA 0.706 62.779 62.100 -0.044 0.000 0.894 69 T CB 0.145 69.021 68.868 0.013 0.000 1.160 69 T HN 0.466 nan 8.240 nan 0.000 0.532 70 E N 1.264 121.264 120.200 -0.334 0.000 2.165 70 E HA 0.372 4.722 4.350 -0.001 0.000 0.266 70 E C -1.678 174.683 176.600 -0.398 0.000 0.889 70 E CA -0.508 55.776 56.400 -0.193 0.000 0.756 70 E CB 1.803 31.442 29.700 -0.102 0.000 1.131 70 E HN 0.391 nan 8.360 nan 0.000 0.411 71 Y N 0.375 120.772 120.300 0.162 0.000 2.409 71 Y HA 0.323 4.872 4.550 -0.001 0.000 0.343 71 Y C 0.472 176.592 175.900 0.368 0.000 0.973 71 Y CA -0.874 57.385 58.100 0.264 0.000 1.064 71 Y CB 2.270 40.905 38.460 0.292 0.000 1.207 71 Y HN 0.301 nan 8.280 nan 0.000 0.452 72 T N 1.470 116.250 114.554 0.377 0.000 2.841 72 T HA 0.563 4.912 4.350 -0.001 0.000 0.285 72 T C -1.456 173.096 174.700 -0.247 0.000 0.991 72 T CA -0.776 61.384 62.100 0.101 0.000 0.966 72 T CB 1.129 70.000 68.868 0.004 0.000 0.962 72 T HN 0.450 nan 8.240 nan 0.000 0.438 73 L N 3.693 124.440 121.223 -0.794 0.000 2.275 73 L HA 0.673 5.012 4.340 -0.001 0.000 0.288 73 L C -0.263 176.287 176.870 -0.533 0.000 1.046 73 L CA 0.176 54.396 54.840 -1.034 0.000 0.805 73 L CB 1.352 42.324 42.059 -1.812 0.000 1.193 73 L HN 0.919 nan 8.230 nan 0.000 0.426 74 T N 6.692 121.020 114.554 -0.376 0.000 3.064 74 T HA 0.457 4.807 4.350 -0.001 0.000 0.367 74 T C -0.165 174.351 174.700 -0.308 0.000 1.202 74 T CA -0.159 61.771 62.100 -0.283 0.000 1.133 74 T CB -0.255 68.496 68.868 -0.196 0.000 1.074 74 T HN 0.376 nan 8.240 nan 0.000 0.519 75 I N 2.793 123.125 120.570 -0.396 0.000 2.363 75 I HA 0.224 4.393 4.170 -0.001 0.000 0.292 75 I C 1.517 177.414 176.117 -0.367 0.000 1.075 75 I CA -0.165 60.806 61.300 -0.549 0.000 1.333 75 I CB 0.569 38.149 38.000 -0.700 0.000 1.415 75 I HN 0.573 nan 8.210 nan 0.000 0.502 76 S N 5.293 120.801 115.700 -0.318 0.000 2.211 76 S HA 0.107 4.576 4.470 -0.001 0.000 0.158 76 S C 1.382 175.869 174.600 -0.189 0.000 1.361 76 S CA 0.299 58.374 58.200 -0.208 0.000 2.285 76 S CB -0.913 62.194 63.200 -0.156 0.000 0.432 76 S HN 0.737 nan 8.310 nan 0.000 0.351 77 G N 2.705 111.414 108.800 -0.152 0.000 2.726 77 G HA2 0.396 4.356 3.960 -0.001 0.000 0.283 77 G HA3 0.396 4.356 3.960 -0.001 0.000 0.283 77 G C 0.260 175.082 174.900 -0.130 0.000 0.689 77 G CA 0.054 45.083 45.100 -0.118 0.000 2.087 77 G HN 1.157 nan 8.290 nan 0.000 0.546 78 V N 0.739 120.566 119.914 -0.144 0.000 2.788 78 V HA 0.238 4.358 4.120 -0.001 0.000 0.307 78 V C -0.011 176.037 176.094 -0.076 0.000 1.069 78 V CA -0.182 62.039 62.300 -0.132 0.000 1.173 78 V CB 0.590 32.336 31.823 -0.128 0.000 0.925 78 V HN 0.624 nan 8.190 nan 0.000 0.492 79 Q N 3.030 122.803 119.800 -0.044 0.000 2.359 79 Q HA 0.476 4.815 4.340 -0.001 0.000 0.275 79 Q C 0.758 176.757 176.000 -0.002 0.000 1.082 79 Q CA -1.005 54.788 55.803 -0.016 0.000 0.849 79 Q CB 2.265 31.006 28.738 0.004 0.000 1.377 79 Q HN 0.767 nan 8.270 nan 0.000 0.452 80 R N 0.926 121.418 120.500 -0.013 0.000 2.119 80 R HA -0.227 4.112 4.340 -0.001 0.000 0.246 80 R C 1.993 178.296 176.300 0.004 0.000 1.146 80 R CA 2.265 58.351 56.100 -0.023 0.000 0.962 80 R CB 0.082 30.356 30.300 -0.042 0.000 0.863 80 R HN 0.663 nan 8.270 nan 0.000 0.442 81 E N 0.660 120.878 120.200 0.031 0.000 2.038 81 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 81 E C 1.061 177.723 176.600 0.104 0.000 1.000 81 E CA 1.529 57.962 56.400 0.056 0.000 0.803 81 E CB -0.656 29.085 29.700 0.068 0.000 0.750 81 E HN 0.386 nan 8.360 nan 0.000 0.448 82 D N 2.082 122.579 120.400 0.160 0.000 2.362 82 D HA -0.088 4.552 4.640 -0.001 0.000 0.215 82 D C 0.482 176.956 176.300 0.290 0.000 0.978 82 D CA 1.201 55.373 54.000 0.286 0.000 0.921 82 D CB -0.457 40.496 40.800 0.254 0.000 0.895 82 D HN 0.306 nan 8.370 nan 0.000 0.494 83 A N 0.507 123.423 122.820 0.160 0.000 2.496 83 A HA 0.446 4.766 4.320 -0.001 0.000 0.278 83 A C 0.518 178.185 177.584 0.138 0.000 1.137 83 A CA 0.588 52.707 52.037 0.137 0.000 0.805 83 A CB -0.190 18.841 19.000 0.052 0.000 1.077 83 A HN 0.265 nan 8.150 nan 0.000 0.513 84 A N 1.922 124.862 122.820 0.201 0.000 2.456 84 A HA 0.715 5.035 4.320 -0.001 0.000 0.294 84 A C -0.126 177.540 177.584 0.137 0.000 1.057 84 A CA 0.152 52.243 52.037 0.091 0.000 0.623 84 A CB -0.079 18.881 19.000 -0.068 0.000 1.338 84 A HN 1.780 nan 8.150 nan 0.000 0.464 85 T N -0.650 113.925 114.554 0.036 0.000 2.909 85 T HA 0.682 5.032 4.350 -0.001 0.000 0.286 85 T C -1.192 173.488 174.700 -0.034 0.000 1.002 85 T CA 0.059 62.194 62.100 0.059 0.000 1.074 85 T CB 0.232 69.101 68.868 0.002 0.000 0.984 85 T HN 0.579 nan 8.240 nan 0.000 0.495 86 Y N 2.087 122.377 120.300 -0.017 0.000 2.391 86 Y HA 0.586 5.136 4.550 -0.001 0.000 0.341 86 Y C -0.714 175.229 175.900 0.072 0.000 0.965 86 Y CA -0.888 57.308 58.100 0.160 0.000 1.067 86 Y CB 1.767 40.361 38.460 0.223 0.000 1.199 86 Y HN 0.670 nan 8.280 nan 0.000 0.450 87 Y N 1.215 121.787 120.300 0.455 0.000 2.536 87 Y HA 0.622 5.171 4.550 -0.001 0.000 0.347 87 Y C -0.168 175.948 175.900 0.359 0.000 1.000 87 Y CA -1.291 57.032 58.100 0.371 0.000 1.051 87 Y CB 1.773 40.373 38.460 0.234 0.000 1.259 87 Y HN 0.734 nan 8.280 nan 0.000 0.468 88 c N 2.085 120.814 118.600 0.215 0.000 2.456 88 c HA 0.890 5.459 4.570 -0.001 0.000 0.325 88 c C -1.159 172.899 174.090 -0.053 0.000 1.217 88 c CA -1.029 55.068 56.329 -0.387 0.000 1.687 88 c CB 0.633 42.363 42.510 -1.300 0.000 2.270 88 c HN 0.823 nan 8.230 nan 0.000 0.499 89 L N 3.453 124.578 121.223 -0.164 0.000 2.349 89 L HA 0.855 5.194 4.340 -0.001 0.000 0.278 89 L C 0.056 176.752 176.870 -0.290 0.000 0.996 89 L CA 0.100 54.795 54.840 -0.242 0.000 0.825 89 L CB 1.425 43.392 42.059 -0.153 0.000 1.243 89 L HN 1.170 nan 8.230 nan 0.000 0.412 90 G N 2.481 111.106 108.800 -0.293 0.000 2.452 90 G HA2 0.718 4.677 3.960 -0.001 0.000 0.324 90 G HA3 0.718 4.677 3.960 -0.001 0.000 0.324 90 G C -0.284 174.527 174.900 -0.149 0.000 1.214 90 G CA -0.149 44.816 45.100 -0.224 0.000 0.947 90 G HN 1.287 nan 8.290 nan 0.000 0.478 91 G N -0.133 108.647 108.800 -0.033 0.000 2.466 91 G HA2 0.219 4.179 3.960 -0.001 0.000 0.316 91 G HA3 0.219 4.179 3.960 -0.001 0.000 0.316 91 G C -1.546 173.134 174.900 -0.367 0.000 1.270 91 G CA -0.446 44.658 45.100 0.006 0.000 0.982 91 G HN 1.305 nan 8.290 nan 0.000 0.506 92 Y N 0.806 120.731 120.300 -0.624 0.000 2.512 92 Y HA 0.618 5.168 4.550 -0.001 0.000 0.348 92 Y C -1.688 173.965 175.900 -0.411 0.000 0.990 92 Y CA -1.748 55.867 58.100 -0.809 0.000 1.033 92 Y CB 2.488 40.249 38.460 -1.166 0.000 1.259 92 Y HN 0.307 nan 8.280 nan 0.000 0.461 93 P HA -0.092 nan 4.420 nan 0.000 0.218 93 P C 0.350 177.516 177.300 -0.223 0.000 1.149 93 P CA 1.766 64.629 63.100 -0.395 0.000 0.817 93 P CB 0.074 31.509 31.700 -0.442 0.000 0.785 94 A N -0.828 121.908 122.820 -0.139 0.000 2.190 94 A HA 0.426 4.745 4.320 -0.001 0.000 0.226 94 A C 1.013 178.572 177.584 -0.042 0.000 1.402 94 A CA 0.540 52.573 52.037 -0.005 0.000 1.288 94 A CB -1.856 17.238 19.000 0.156 0.000 0.833 94 A HN 0.301 nan 8.150 nan 0.000 0.564 95 A N -0.471 122.286 122.820 -0.104 0.000 5.938 95 A HA -0.243 4.077 4.320 -0.001 0.000 0.284 95 A C 1.899 179.258 177.584 -0.375 0.000 1.994 95 A CA 1.615 53.555 52.037 -0.161 0.000 0.717 95 A CB -1.902 17.040 19.000 -0.096 0.000 1.191 95 A HN 1.901 nan 8.150 nan 0.000 0.377 96 S N -1.229 114.193 115.700 -0.465 0.000 2.481 96 S HA 0.018 4.488 4.470 -0.001 0.000 0.231 96 S C 1.135 175.681 174.600 -0.090 0.000 0.996 96 S CA 1.881 59.953 58.200 -0.213 0.000 0.942 96 S CB -0.571 62.545 63.200 -0.140 0.000 0.768 96 S HN 1.698 nan 8.310 nan 0.000 0.520 97 Y N -0.862 119.448 120.300 0.017 0.000 2.531 97 Y HA 0.695 5.245 4.550 -0.001 0.000 0.249 97 Y C 1.019 176.904 175.900 -0.024 0.000 1.168 97 Y CA -0.519 57.584 58.100 0.005 0.000 1.226 97 Y CB -0.641 37.833 38.460 0.022 0.000 1.177 97 Y HN 0.401 nan 8.280 nan 0.000 0.527 98 R N 0.400 120.958 120.500 0.097 0.000 3.840 98 R HA -0.238 4.102 4.340 -0.001 0.000 0.475 98 R C -0.145 176.195 176.300 0.066 0.000 0.241 98 R CA 1.496 57.608 56.100 0.021 0.000 1.492 98 R CB -2.281 28.011 30.300 -0.014 0.000 1.021 98 R HN 0.681 nan 8.270 nan 0.000 0.556 99 T N -0.479 114.034 114.554 -0.069 0.000 2.841 99 T HA 0.837 5.187 4.350 -0.001 0.000 0.283 99 T C -0.460 174.132 174.700 -0.181 0.000 1.000 99 T CA 0.642 62.650 62.100 -0.153 0.000 0.977 99 T CB 1.094 69.790 68.868 -0.286 0.000 0.979 99 T HN 2.124 nan 8.240 nan 0.000 0.446 100 A N 3.691 126.383 122.820 -0.212 0.000 2.469 100 A HA 0.847 5.167 4.320 -0.001 0.000 0.299 100 A C -1.374 176.046 177.584 -0.273 0.000 1.098 100 A CA -0.736 51.191 52.037 -0.182 0.000 0.737 100 A CB 1.096 20.057 19.000 -0.066 0.000 1.312 100 A HN 0.783 nan 8.150 nan 0.000 0.414 101 F N 0.609 120.545 119.950 -0.024 0.000 2.397 101 F HA 0.464 4.991 4.527 -0.001 0.000 0.331 101 F C 1.747 177.579 175.800 0.054 0.000 1.090 101 F CA 0.652 58.658 58.000 0.011 0.000 1.065 101 F CB 2.007 41.010 39.000 0.004 0.000 1.184 101 F HN 0.767 nan 8.300 nan 0.000 0.499 102 G N 1.164 110.187 108.800 0.372 0.000 2.476 102 G HA2 0.103 4.063 3.960 -0.001 0.000 0.218 102 G HA3 0.103 4.063 3.960 -0.001 0.000 0.218 102 G C 1.314 176.354 174.900 0.234 0.000 1.164 102 G CA 0.815 46.057 45.100 0.236 0.000 0.768 102 G HN 1.328 nan 8.290 nan 0.000 0.560 103 G N -2.107 106.897 108.800 0.339 0.000 2.184 103 G HA2 0.392 4.352 3.960 -0.001 0.000 0.206 103 G HA3 0.392 4.352 3.960 -0.001 0.000 0.206 103 G C 0.911 175.834 174.900 0.039 0.000 0.995 103 G CA 0.523 45.758 45.100 0.225 0.000 0.651 103 G HN 2.245 nan 8.290 nan 0.000 0.511 104 G N -2.079 106.572 108.800 -0.249 0.000 2.712 104 G HA2 0.477 4.437 3.960 -0.001 0.000 0.686 104 G HA3 0.477 4.437 3.960 -0.001 0.000 0.686 104 G C -0.221 174.572 174.900 -0.178 0.000 1.321 104 G CA 0.826 45.579 45.100 -0.578 0.000 0.813 104 G HN 2.272 nan 8.290 nan 0.000 0.599 105 T N 0.748 115.223 114.554 -0.133 0.000 3.755 105 T HA 0.434 4.783 4.350 -0.001 0.000 0.327 105 T C -0.360 174.383 174.700 0.072 0.000 0.801 105 T CA -0.100 62.008 62.100 0.014 0.000 1.026 105 T CB 0.310 69.221 68.868 0.072 0.000 1.040 105 T HN 0.661 nan 8.240 nan 0.000 0.470 106 E N 2.876 123.109 120.200 0.055 0.000 2.299 106 E HA 0.237 4.587 4.350 -0.001 0.000 0.272 106 E C -0.268 176.404 176.600 0.119 0.000 1.043 106 E CA -0.448 56.011 56.400 0.097 0.000 0.895 106 E CB 0.967 30.711 29.700 0.074 0.000 1.011 106 E HN 0.417 nan 8.360 nan 0.000 0.432 107 L N 3.550 124.878 121.223 0.176 0.000 2.257 107 L HA 0.208 4.547 4.340 -0.001 0.000 0.290 107 L C -0.325 176.625 176.870 0.132 0.000 1.044 107 L CA -0.161 54.759 54.840 0.133 0.000 0.810 107 L CB 1.195 43.331 42.059 0.129 0.000 1.193 107 L HN 0.424 nan 8.230 nan 0.000 0.425 108 E N 4.607 124.876 120.200 0.116 0.000 2.115 108 E HA 0.314 4.663 4.350 -0.001 0.000 0.282 108 E C -0.733 175.934 176.600 0.112 0.000 0.987 108 E CA -0.686 55.805 56.400 0.152 0.000 0.797 108 E CB 0.797 30.608 29.700 0.185 0.000 1.086 108 E HN 0.672 nan 8.360 nan 0.000 0.397 109 I N 5.171 125.788 120.570 0.078 0.000 2.575 109 I HA 0.133 4.303 4.170 -0.001 0.000 0.285 109 I C -0.050 176.049 176.117 -0.029 0.000 1.085 109 I CA 0.133 61.437 61.300 0.006 0.000 1.403 109 I CB 0.932 38.911 38.000 -0.036 0.000 1.409 109 I HN 0.548 nan 8.210 nan 0.000 0.557 110 I N 7.002 127.534 120.570 -0.063 0.000 2.339 110 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 110 I C 0.053 176.018 176.117 -0.252 0.000 0.994 110 I CA -0.677 60.559 61.300 -0.106 0.000 1.191 110 I CB 0.769 38.815 38.000 0.078 0.000 1.343 110 I HN 0.634 nan 8.210 nan 0.000 0.458 111 R N 2.707 122.864 120.500 -0.571 0.000 2.950 111 R HA 0.633 4.973 4.340 -0.001 0.000 0.253 111 R C -0.014 176.165 176.300 -0.201 0.000 1.168 111 R CA -0.760 55.104 56.100 -0.394 0.000 1.014 111 R CB 0.796 30.826 30.300 -0.449 0.000 1.228 111 R HN 0.508 nan 8.270 nan 0.000 0.487 112 T N -0.980 113.537 114.554 -0.061 0.000 2.724 112 T HA 0.068 4.417 4.350 -0.001 0.000 0.324 112 T C 0.371 175.187 174.700 0.192 0.000 1.071 112 T CA -0.562 61.574 62.100 0.060 0.000 1.061 112 T CB 0.734 69.625 68.868 0.038 0.000 0.990 112 T HN 0.366 nan 8.240 nan 0.000 0.543 113 V N 1.353 121.386 119.914 0.198 0.000 2.881 113 V HA 0.612 4.731 4.120 -0.001 0.000 0.303 113 V C 0.385 176.623 176.094 0.239 0.000 1.070 113 V CA 0.326 62.776 62.300 0.251 0.000 1.074 113 V CB 0.577 32.483 31.823 0.139 0.000 1.012 113 V HN 1.348 nan 8.190 nan 0.000 0.482 114 A N 4.959 127.976 122.820 0.327 0.000 2.455 114 A HA 0.853 5.173 4.320 -0.001 0.000 0.300 114 A C -0.426 177.371 177.584 0.356 0.000 1.040 114 A CA -0.154 52.056 52.037 0.288 0.000 0.697 114 A CB 1.539 20.699 19.000 0.266 0.000 1.265 114 A HN 1.665 nan 8.150 nan 0.000 0.407 115 A N 3.752 126.713 122.820 0.237 0.000 2.362 115 A HA 0.707 5.027 4.320 -0.001 0.000 0.276 115 A C -2.366 175.271 177.584 0.088 0.000 1.153 115 A CA -1.484 50.666 52.037 0.188 0.000 0.813 115 A CB -0.286 18.781 19.000 0.112 0.000 1.081 115 A HN 0.550 nan 8.150 nan 0.000 0.507 116 P HA 0.104 nan 4.420 nan 0.000 0.270 116 P C -0.422 176.796 177.300 -0.137 0.000 1.242 116 P CA 0.125 63.119 63.100 -0.177 0.000 0.768 116 P CB 0.636 31.941 31.700 -0.658 0.000 0.820 117 S N 2.631 118.299 115.700 -0.053 0.000 2.443 117 S HA 0.170 4.640 4.470 -0.001 0.000 0.284 117 S C 0.549 174.956 174.600 -0.321 0.000 1.206 117 S CA -0.477 57.617 58.200 -0.176 0.000 1.074 117 S CB -0.072 63.117 63.200 -0.018 0.000 0.963 117 S HN 0.223 nan 8.310 nan 0.000 0.501 118 V N 5.405 125.043 119.914 -0.459 0.000 2.432 118 V HA 0.482 4.602 4.120 -0.001 0.000 0.275 118 V C -0.425 175.317 176.094 -0.586 0.000 1.043 118 V CA -0.374 61.699 62.300 -0.379 0.000 0.925 118 V CB 0.144 31.808 31.823 -0.264 0.000 0.985 118 V HN 0.697 nan 8.190 nan 0.000 0.466 119 F N 4.747 124.608 119.950 -0.149 0.000 2.551 119 F HA 0.721 5.248 4.527 -0.001 0.000 0.316 119 F C -0.273 175.268 175.800 -0.433 0.000 1.089 119 F CA -0.805 57.017 58.000 -0.297 0.000 0.915 119 F CB 2.039 40.869 39.000 -0.283 0.000 1.186 119 F HN 0.338 nan 8.300 nan 0.000 0.456 120 I N 2.347 122.679 120.570 -0.396 0.000 2.569 120 I HA 0.652 4.822 4.170 -0.001 0.000 0.296 120 I C -1.829 173.908 176.117 -0.633 0.000 1.028 120 I CA -0.854 60.268 61.300 -0.296 0.000 1.082 120 I CB 1.197 39.228 38.000 0.052 0.000 1.264 120 I HN 0.354 nan 8.210 nan 0.000 0.429 121 F N 7.654 127.681 119.950 0.128 0.000 2.536 121 F HA 0.626 5.152 4.527 -0.001 0.000 0.322 121 F C -2.369 173.341 175.800 -0.150 0.000 1.144 121 F CA -2.079 55.910 58.000 -0.018 0.000 0.924 121 F CB 1.459 40.459 39.000 -0.000 0.000 1.181 121 F HN 0.265 nan 8.300 nan 0.000 0.438 122 P HA 0.363 nan 4.420 nan 0.000 0.284 122 P C -2.737 174.426 177.300 -0.228 0.000 1.258 122 P CA -2.140 60.664 63.100 -0.493 0.000 0.824 122 P CB 0.455 31.577 31.700 -0.963 0.000 1.038 123 P HA 0.063 nan 4.420 nan 0.000 0.267 123 P C 0.141 177.347 177.300 -0.157 0.000 1.209 123 P CA 0.189 63.128 63.100 -0.267 0.000 0.763 123 P CB -0.052 31.329 31.700 -0.532 0.000 0.816 124 S N 1.492 117.123 115.700 -0.114 0.000 2.584 124 S HA 0.031 4.501 4.470 -0.001 0.000 0.270 124 S C 0.684 175.256 174.600 -0.047 0.000 1.346 124 S CA -0.237 57.923 58.200 -0.065 0.000 1.018 124 S CB 0.359 63.521 63.200 -0.063 0.000 0.899 124 S HN 0.400 nan 8.310 nan 0.000 0.542 125 D N 1.533 121.924 120.400 -0.016 0.000 2.106 125 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 125 D C 2.008 178.302 176.300 -0.010 0.000 0.997 125 D CA 1.564 55.566 54.000 0.003 0.000 0.834 125 D CB -0.244 40.562 40.800 0.010 0.000 0.956 125 D HN 0.833 nan 8.370 nan 0.000 0.448 126 E N 1.159 121.346 120.200 -0.021 0.000 2.110 126 E HA -0.305 4.045 4.350 -0.001 0.000 0.193 126 E C 2.059 178.638 176.600 -0.035 0.000 0.988 126 E CA 1.079 57.464 56.400 -0.025 0.000 0.804 126 E CB -0.541 29.142 29.700 -0.028 0.000 0.745 126 E HN 0.463 nan 8.360 nan 0.000 0.458 127 Q N -0.145 119.623 119.800 -0.053 0.000 2.123 127 Q HA -0.074 4.266 4.340 -0.001 0.000 0.199 127 Q C 2.200 178.157 176.000 -0.070 0.000 0.966 127 Q CA 0.520 56.280 55.803 -0.071 0.000 0.845 127 Q CB 0.158 28.834 28.738 -0.103 0.000 0.907 127 Q HN 0.221 nan 8.270 nan 0.000 0.439 128 L N 0.687 121.875 121.223 -0.058 0.000 2.027 128 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 128 L C 0.862 177.730 176.870 -0.004 0.000 1.074 128 L CA 1.595 56.417 54.840 -0.030 0.000 0.745 128 L CB -0.613 41.459 42.059 0.021 0.000 0.898 128 L HN -0.011 nan 8.230 nan 0.000 0.433 129 K N 0.017 120.416 120.400 -0.001 0.000 2.449 129 K HA 0.037 4.356 4.320 -0.001 0.000 0.237 129 K C 0.828 177.424 176.600 -0.007 0.000 1.265 129 K CA 0.458 56.747 56.287 0.003 0.000 1.193 129 K CB -0.206 32.297 32.500 0.005 0.000 1.515 129 K HN 0.392 nan 8.250 nan 0.000 0.259 130 S N -1.952 113.742 115.700 -0.010 0.000 3.299 130 S HA 0.175 4.644 4.470 -0.001 0.000 0.213 130 S C 1.216 175.809 174.600 -0.012 0.000 0.997 130 S CA 0.060 58.251 58.200 -0.015 0.000 1.189 130 S CB 0.163 63.347 63.200 -0.026 0.000 1.106 130 S HN 0.456 nan 8.310 nan 0.000 0.403 131 G N 1.185 109.977 108.800 -0.013 0.000 2.234 131 G HA2 0.105 4.064 3.960 -0.001 0.000 0.153 131 G HA3 0.105 4.064 3.960 -0.001 0.000 0.153 131 G C 0.002 174.891 174.900 -0.019 0.000 1.013 131 G CA 0.413 45.509 45.100 -0.007 0.000 0.712 131 G HN 1.633 nan 8.290 nan 0.000 0.491 132 T N -1.819 112.708 114.554 -0.044 0.000 2.912 132 T HA 0.864 5.214 4.350 -0.001 0.000 0.299 132 T C -0.469 174.151 174.700 -0.133 0.000 1.052 132 T CA 0.116 62.173 62.100 -0.073 0.000 0.996 132 T CB 2.421 71.247 68.868 -0.069 0.000 1.070 132 T HN 1.698 nan 8.240 nan 0.000 0.465 133 A N 1.720 124.426 122.820 -0.190 0.000 2.330 133 A HA 0.771 5.090 4.320 -0.001 0.000 0.313 133 A C -0.199 177.196 177.584 -0.315 0.000 1.124 133 A CA -0.814 51.012 52.037 -0.350 0.000 0.774 133 A CB 1.329 19.971 19.000 -0.595 0.000 1.198 133 A HN 0.778 nan 8.150 nan 0.000 0.465 134 S N 1.320 116.839 115.700 -0.301 0.000 2.640 134 S HA 0.519 4.988 4.470 -0.001 0.000 0.320 134 S C -0.277 174.178 174.600 -0.242 0.000 1.097 134 S CA -0.503 57.551 58.200 -0.243 0.000 1.092 134 S CB 1.131 64.237 63.200 -0.156 0.000 0.988 134 S HN 0.840 nan 8.310 nan 0.000 0.470 135 V N 2.467 122.198 119.914 -0.306 0.000 2.439 135 V HA 0.650 4.770 4.120 -0.001 0.000 0.282 135 V C -0.025 176.051 176.094 -0.029 0.000 1.039 135 V CA -0.760 61.408 62.300 -0.221 0.000 0.913 135 V CB 1.202 32.814 31.823 -0.352 0.000 0.983 135 V HN 0.514 nan 8.190 nan 0.000 0.460 136 V N 3.972 124.031 119.914 0.242 0.000 2.448 136 V HA 0.401 4.521 4.120 -0.001 0.000 0.295 136 V C -0.312 176.102 176.094 0.533 0.000 1.025 136 V CA -0.304 62.241 62.300 0.409 0.000 0.859 136 V CB 1.792 33.798 31.823 0.305 0.000 0.988 136 V HN 1.112 nan 8.190 nan 0.000 0.431 137 c N 7.148 126.048 118.600 0.500 0.000 2.345 137 c HA 0.631 5.200 4.570 -0.001 0.000 0.323 137 c C -0.503 173.707 174.090 0.199 0.000 1.276 137 c CA -0.697 55.770 56.329 0.229 0.000 1.543 137 c CB 0.435 42.891 42.510 -0.090 0.000 2.211 137 c HN 0.821 nan 8.230 nan 0.000 0.493 138 L N 6.153 127.497 121.223 0.201 0.000 2.334 138 L HA 0.720 5.060 4.340 -0.001 0.000 0.276 138 L C -1.426 175.536 176.870 0.152 0.000 1.014 138 L CA -0.466 54.519 54.840 0.241 0.000 0.815 138 L CB 1.741 44.049 42.059 0.414 0.000 1.268 138 L HN 0.672 nan 8.230 nan 0.000 0.428 139 L N 4.651 125.934 121.223 0.100 0.000 2.470 139 L HA 0.365 4.704 4.340 -0.001 0.000 0.253 139 L C -0.156 176.793 176.870 0.132 0.000 1.163 139 L CA -0.105 54.703 54.840 -0.053 0.000 0.932 139 L CB 1.033 42.857 42.059 -0.392 0.000 1.213 139 L HN 0.601 nan 8.230 nan 0.000 0.485 140 N N 1.614 120.463 118.700 0.249 0.000 2.525 140 N HA 0.170 4.909 4.740 -0.001 0.000 0.271 140 N C -0.109 175.595 175.510 0.323 0.000 1.194 140 N CA -0.076 53.155 53.050 0.303 0.000 0.964 140 N CB 0.476 39.161 38.487 0.330 0.000 1.126 140 N HN 0.365 nan 8.380 nan 0.000 0.452 141 N N 1.633 120.527 118.700 0.324 0.000 2.631 141 N HA -0.241 4.499 4.740 -0.001 0.000 0.303 141 N C -1.614 174.104 175.510 0.346 0.000 1.241 141 N CA 1.168 54.378 53.050 0.266 0.000 0.725 141 N CB -1.135 37.450 38.487 0.164 0.000 0.989 141 N HN 0.493 nan 8.380 nan 0.000 0.548 142 F N -0.007 120.007 119.950 0.107 0.000 2.628 142 F HA 0.677 5.203 4.527 -0.001 0.000 0.309 142 F C -1.447 174.508 175.800 0.259 0.000 1.108 142 F CA -1.420 56.632 58.000 0.086 0.000 0.971 142 F CB 1.136 40.018 39.000 -0.198 0.000 1.279 142 F HN 0.132 nan 8.300 nan 0.000 0.441 143 Y N 4.793 125.219 120.300 0.210 0.000 2.406 143 Y HA 0.686 5.235 4.550 -0.001 0.000 0.340 143 Y C -2.722 173.401 175.900 0.373 0.000 0.975 143 Y CA -2.231 55.989 58.100 0.201 0.000 1.056 143 Y CB 2.710 41.253 38.460 0.137 0.000 1.210 143 Y HN 0.553 nan 8.280 nan 0.000 0.448 144 P HA 0.166 nan 4.420 nan 0.000 0.297 144 P C -0.089 176.988 177.300 -0.372 0.000 1.303 144 P CA -0.052 62.493 63.100 -0.924 0.000 0.753 144 P CB 1.123 32.424 31.700 -0.666 0.000 1.281 145 R N -0.924 119.243 120.500 -0.556 0.000 2.240 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.203 145 R C 0.075 176.284 176.300 -0.151 0.000 1.011 145 R CA 0.480 56.181 56.100 -0.665 0.000 1.007 145 R CB -0.067 29.648 30.300 -0.974 0.000 0.911 145 R HN 0.468 nan 8.270 nan 0.000 0.468 146 E N 0.344 120.511 120.200 -0.054 0.000 2.290 146 E HA 0.367 4.716 4.350 -0.001 0.000 0.277 146 E C -0.934 175.777 176.600 0.184 0.000 1.035 146 E CA 0.179 56.595 56.400 0.026 0.000 0.873 146 E CB 1.620 31.299 29.700 -0.036 0.000 1.029 146 E HN 0.320 nan 8.360 nan 0.000 0.419 147 A N 3.127 126.018 122.820 0.119 0.000 2.583 147 A HA 0.629 4.948 4.320 -0.001 0.000 0.292 147 A C -1.381 176.209 177.584 0.009 0.000 1.045 147 A CA -0.888 51.201 52.037 0.086 0.000 0.672 147 A CB 1.376 20.402 19.000 0.043 0.000 1.283 147 A HN 0.412 nan 8.150 nan 0.000 0.419 148 K N 0.498 120.880 120.400 -0.029 0.000 2.422 148 K HA 0.716 5.035 4.320 -0.001 0.000 0.251 148 K C -1.843 174.699 176.600 -0.098 0.000 0.933 148 K CA -0.530 55.729 56.287 -0.047 0.000 0.798 148 K CB 2.366 34.846 32.500 -0.033 0.000 1.238 148 K HN 0.562 nan 8.250 nan 0.000 0.428 149 V N 4.250 124.095 119.914 -0.115 0.000 2.444 149 V HA 0.315 4.434 4.120 -0.001 0.000 0.294 149 V C -0.728 175.236 176.094 -0.216 0.000 1.022 149 V CA -0.802 61.368 62.300 -0.217 0.000 0.850 149 V CB 1.660 33.327 31.823 -0.261 0.000 0.992 149 V HN 0.719 nan 8.190 nan 0.000 0.426 150 Q N 3.317 122.966 119.800 -0.252 0.000 2.293 150 Q HA 0.380 4.720 4.340 -0.001 0.000 0.261 150 Q C -1.404 174.467 176.000 -0.214 0.000 0.960 150 Q CA -0.332 55.381 55.803 -0.150 0.000 0.882 150 Q CB 2.737 31.426 28.738 -0.083 0.000 1.275 150 Q HN 0.735 nan 8.270 nan 0.000 0.445 151 W N 2.507 123.815 121.300 0.013 0.000 2.294 151 W HA 0.343 5.002 4.660 -0.001 0.000 0.314 151 W C 0.131 176.663 176.519 0.022 0.000 1.044 151 W CA -0.536 56.825 57.345 0.027 0.000 1.284 151 W CB 1.189 30.670 29.460 0.035 0.000 1.231 151 W HN 0.202 nan 8.180 nan 0.000 0.419 152 K N 2.906 123.474 120.400 0.280 0.000 2.316 152 K HA 0.402 4.721 4.320 -0.001 0.000 0.267 152 K C -0.807 175.880 176.600 0.145 0.000 1.025 152 K CA -0.633 55.743 56.287 0.148 0.000 0.896 152 K CB 1.539 34.073 32.500 0.057 0.000 1.124 152 K HN 0.150 nan 8.250 nan 0.000 0.451 153 V N 4.736 124.692 119.914 0.069 0.000 2.304 153 V HA 0.035 4.155 4.120 -0.001 0.000 0.262 153 V C -0.445 175.539 176.094 -0.184 0.000 1.061 153 V CA -0.404 61.856 62.300 -0.066 0.000 0.872 153 V CB 0.530 32.300 31.823 -0.089 0.000 1.077 153 V HN 0.872 nan 8.190 nan 0.000 0.480 154 D N 4.566 124.849 120.400 -0.195 0.000 2.697 154 D HA -0.198 4.442 4.640 -0.001 0.000 0.238 154 D C 0.734 177.002 176.300 -0.054 0.000 1.152 154 D CA 1.030 54.963 54.000 -0.111 0.000 0.666 154 D CB -1.129 39.667 40.800 -0.006 0.000 1.037 154 D HN 0.864 nan 8.370 nan 0.000 0.423 155 N N -2.704 115.968 118.700 -0.046 0.000 2.753 155 N HA -0.226 4.513 4.740 -0.001 0.000 0.251 155 N C -0.214 175.289 175.510 -0.011 0.000 1.097 155 N CA 1.398 54.434 53.050 -0.023 0.000 0.786 155 N CB -1.058 37.415 38.487 -0.024 0.000 1.137 155 N HN 0.647 nan 8.380 nan 0.000 0.566 156 A N 0.187 122.998 122.820 -0.015 0.000 2.287 156 A HA 0.655 4.974 4.320 -0.001 0.000 0.317 156 A C 0.305 177.896 177.584 0.011 0.000 1.220 156 A CA -0.591 51.442 52.037 -0.008 0.000 0.835 156 A CB 0.694 19.681 19.000 -0.022 0.000 1.180 156 A HN 0.226 nan 8.150 nan 0.000 0.500 157 L N 2.257 123.496 121.223 0.027 0.000 2.485 157 L HA 0.135 4.475 4.340 -0.001 0.000 0.275 157 L C 0.342 177.251 176.870 0.065 0.000 1.207 157 L CA 0.076 54.949 54.840 0.054 0.000 0.855 157 L CB 0.453 42.538 42.059 0.042 0.000 1.114 157 L HN 0.638 nan 8.230 nan 0.000 0.485 158 Q N 1.066 120.936 119.800 0.116 0.000 2.345 158 Q HA 0.424 4.764 4.340 -0.001 0.000 0.268 158 Q C 0.030 176.107 176.000 0.128 0.000 1.054 158 Q CA -0.217 55.652 55.803 0.110 0.000 0.835 158 Q CB 2.287 31.094 28.738 0.114 0.000 1.339 158 Q HN 0.815 nan 8.270 nan 0.000 0.447 159 S N -0.502 115.250 115.700 0.086 0.000 3.889 159 S HA 0.154 4.623 4.470 -0.001 0.000 0.185 159 S C 1.504 176.143 174.600 0.065 0.000 0.937 159 S CA 0.463 58.712 58.200 0.080 0.000 0.985 159 S CB -0.705 62.528 63.200 0.055 0.000 1.299 159 S HN 0.627 nan 8.310 nan 0.000 0.673 160 G N 3.664 112.488 108.800 0.040 0.000 2.450 160 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 160 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 160 G C 1.253 176.162 174.900 0.016 0.000 1.130 160 G CA 1.176 46.292 45.100 0.027 0.000 0.760 160 G HN 0.736 nan 8.290 nan 0.000 0.557 161 N N 0.183 118.884 118.700 0.001 0.000 2.515 161 N HA 0.020 4.759 4.740 -0.001 0.000 0.191 161 N C 0.550 176.025 175.510 -0.058 0.000 1.182 161 N CA 0.423 53.451 53.050 -0.036 0.000 0.879 161 N CB 0.127 38.579 38.487 -0.059 0.000 0.984 161 N HN 0.203 nan 8.380 nan 0.000 0.453 162 S N -0.354 115.352 115.700 0.010 0.000 2.638 162 S HA 0.445 4.914 4.470 -0.001 0.000 0.298 162 S C -1.021 173.627 174.600 0.081 0.000 1.111 162 S CA -0.522 57.720 58.200 0.069 0.000 1.027 162 S CB 1.530 64.880 63.200 0.249 0.000 1.064 162 S HN 0.332 nan 8.310 nan 0.000 0.525 163 Q N 1.283 121.148 119.800 0.109 0.000 2.295 163 Q HA 0.348 4.688 4.340 -0.001 0.000 0.268 163 Q C -1.745 174.328 176.000 0.121 0.000 1.010 163 Q CA -0.474 55.383 55.803 0.090 0.000 0.856 163 Q CB 1.964 30.733 28.738 0.051 0.000 1.349 163 Q HN 0.735 nan 8.270 nan 0.000 0.412 164 E N 0.582 120.844 120.200 0.103 0.000 2.235 164 E HA 0.698 5.048 4.350 -0.001 0.000 0.265 164 E C -1.297 175.355 176.600 0.086 0.000 0.940 164 E CA -0.719 55.744 56.400 0.105 0.000 0.819 164 E CB 2.352 32.108 29.700 0.093 0.000 1.206 164 E HN 0.264 nan 8.360 nan 0.000 0.409 165 S N 1.099 116.856 115.700 0.095 0.000 2.572 165 S HA 0.402 4.871 4.470 -0.001 0.000 0.274 165 S C -1.752 172.914 174.600 0.110 0.000 1.150 165 S CA -0.646 57.607 58.200 0.088 0.000 0.944 165 S CB 1.544 64.791 63.200 0.077 0.000 1.071 165 S HN 0.261 nan 8.310 nan 0.000 0.479 166 V N 4.877 124.857 119.914 0.111 0.000 2.680 166 V HA 0.792 4.911 4.120 -0.001 0.000 0.309 166 V C 0.615 176.799 176.094 0.149 0.000 1.052 166 V CA -0.028 62.360 62.300 0.148 0.000 0.908 166 V CB 1.943 33.845 31.823 0.132 0.000 1.001 166 V HN 1.118 nan 8.190 nan 0.000 0.431 167 T N 3.220 117.881 114.554 0.177 0.000 2.698 167 T HA 0.389 4.739 4.350 -0.001 0.000 0.295 167 T C 0.183 174.989 174.700 0.178 0.000 1.007 167 T CA -0.331 61.853 62.100 0.140 0.000 0.980 167 T CB 0.769 69.700 68.868 0.104 0.000 1.036 167 T HN 0.708 nan 8.240 nan 0.000 0.526 168 E N 0.131 120.387 120.200 0.093 0.000 2.292 168 E HA 0.181 4.531 4.350 -0.001 0.000 0.258 168 E C -0.032 176.478 176.600 -0.151 0.000 1.115 168 E CA -0.540 55.899 56.400 0.065 0.000 0.929 168 E CB 0.911 30.637 29.700 0.043 0.000 1.161 168 E HN 0.695 nan 8.360 nan 0.000 0.453 169 Q N 1.293 120.903 119.800 -0.317 0.000 2.337 169 Q HA -0.040 4.299 4.340 -0.001 0.000 0.270 169 Q C -0.269 175.548 176.000 -0.304 0.000 1.002 169 Q CA -0.143 55.289 55.803 -0.619 0.000 0.888 169 Q CB 0.661 29.102 28.738 -0.494 0.000 1.222 169 Q HN 0.312 nan 8.270 nan 0.000 0.400 170 D N 0.959 121.184 120.400 -0.291 0.000 2.472 170 D HA -0.072 4.568 4.640 -0.001 0.000 0.237 170 D C 0.524 176.758 176.300 -0.111 0.000 1.141 170 D CA 0.406 54.314 54.000 -0.153 0.000 0.875 170 D CB 0.978 41.704 40.800 -0.123 0.000 1.192 170 D HN 0.650 nan 8.370 nan 0.000 0.450 171 S N 2.163 117.824 115.700 -0.065 0.000 2.562 171 S HA -0.060 4.410 4.470 -0.001 0.000 0.221 171 S C 1.036 175.617 174.600 -0.032 0.000 0.975 171 S CA 0.442 58.620 58.200 -0.037 0.000 0.918 171 S CB 0.019 63.208 63.200 -0.018 0.000 0.772 171 S HN 0.648 nan 8.310 nan 0.000 0.531 172 K N -0.760 119.616 120.400 -0.041 0.000 2.562 172 K HA 0.361 4.681 4.320 -0.001 0.000 0.218 172 K C -0.266 176.309 176.600 -0.041 0.000 1.374 172 K CA -0.063 56.205 56.287 -0.032 0.000 0.996 172 K CB 0.536 33.026 32.500 -0.018 0.000 1.127 172 K HN 0.044 nan 8.250 nan 0.000 0.603 173 D N 0.768 121.135 120.400 -0.056 0.000 2.556 173 D HA 0.111 4.751 4.640 -0.001 0.000 0.237 173 D C -0.375 175.871 176.300 -0.090 0.000 1.296 173 D CA -0.102 53.865 54.000 -0.054 0.000 0.807 173 D CB 1.025 41.810 40.800 -0.025 0.000 1.084 173 D HN -0.003 nan 8.370 nan 0.000 0.510 174 S N 0.947 116.568 115.700 -0.132 0.000 3.205 174 S HA -0.211 4.259 4.470 -0.001 0.000 0.399 174 S C 0.977 175.453 174.600 -0.206 0.000 1.028 174 S CA 1.224 59.306 58.200 -0.196 0.000 1.112 174 S CB -1.240 61.825 63.200 -0.225 0.000 0.878 174 S HN 0.578 nan 8.310 nan 0.000 0.487 175 T N -1.457 112.995 114.554 -0.169 0.000 2.729 175 T HA 0.629 4.979 4.350 -0.001 0.000 0.298 175 T C 0.154 174.635 174.700 -0.364 0.000 1.013 175 T CA -0.277 61.757 62.100 -0.110 0.000 0.957 175 T CB 0.537 69.398 68.868 -0.013 0.000 1.130 175 T HN 0.269 nan 8.240 nan 0.000 0.526 176 Y N -1.604 118.540 120.300 -0.260 0.000 2.889 176 Y HA 0.609 5.159 4.550 -0.001 0.000 0.317 176 Y C -0.321 175.516 175.900 -0.104 0.000 1.414 176 Y CA -1.027 56.867 58.100 -0.344 0.000 1.091 176 Y CB 2.158 40.176 38.460 -0.737 0.000 1.358 176 Y HN 0.788 nan 8.280 nan 0.000 0.487 177 S N 0.999 116.903 115.700 0.340 0.000 2.586 177 S HA 0.446 4.916 4.470 -0.001 0.000 0.296 177 S C -1.940 172.915 174.600 0.424 0.000 1.120 177 S CA -0.592 57.900 58.200 0.485 0.000 0.927 177 S CB 1.468 64.829 63.200 0.270 0.000 1.114 177 S HN 0.542 nan 8.310 nan 0.000 0.453 178 L N 2.139 123.593 121.223 0.384 0.000 2.313 178 L HA 0.931 5.271 4.340 -0.001 0.000 0.268 178 L C -0.431 176.535 176.870 0.161 0.000 1.010 178 L CA -0.163 54.814 54.840 0.228 0.000 0.814 178 L CB 1.983 44.145 42.059 0.173 0.000 1.304 178 L HN 0.683 nan 8.230 nan 0.000 0.441 179 S N 1.528 117.314 115.700 0.143 0.000 2.776 179 S HA 0.486 4.956 4.470 -0.001 0.000 0.284 179 S C -1.108 173.593 174.600 0.167 0.000 1.160 179 S CA -0.473 57.819 58.200 0.154 0.000 1.051 179 S CB 1.279 64.560 63.200 0.135 0.000 1.037 179 S HN 0.635 nan 8.310 nan 0.000 0.485 180 S N 3.142 118.974 115.700 0.221 0.000 2.462 180 S HA 0.724 5.193 4.470 -0.001 0.000 0.294 180 S C -0.641 174.220 174.600 0.435 0.000 1.144 180 S CA -0.258 58.139 58.200 0.327 0.000 1.088 180 S CB 0.925 64.317 63.200 0.321 0.000 1.009 180 S HN 0.783 nan 8.310 nan 0.000 0.484 181 T N 5.222 119.954 114.554 0.298 0.000 2.864 181 T HA 0.372 4.722 4.350 -0.001 0.000 0.299 181 T C -0.959 173.682 174.700 -0.097 0.000 1.011 181 T CA -0.395 61.764 62.100 0.099 0.000 0.975 181 T CB 0.846 69.742 68.868 0.046 0.000 0.962 181 T HN 0.447 nan 8.240 nan 0.000 0.448 182 L N 4.352 125.293 121.223 -0.470 0.000 2.257 182 L HA 0.562 4.902 4.340 -0.001 0.000 0.290 182 L C -0.232 176.379 176.870 -0.432 0.000 1.044 182 L CA 0.287 54.708 54.840 -0.697 0.000 0.810 182 L CB 0.780 41.932 42.059 -1.511 0.000 1.193 182 L HN 0.615 nan 8.230 nan 0.000 0.425 183 T N 6.059 120.453 114.554 -0.268 0.000 2.809 183 T HA 0.694 5.043 4.350 -0.001 0.000 0.284 183 T C -0.589 174.026 174.700 -0.141 0.000 0.992 183 T CA -0.465 61.520 62.100 -0.191 0.000 0.957 183 T CB 1.146 69.937 68.868 -0.129 0.000 0.942 183 T HN 0.458 nan 8.240 nan 0.000 0.439 184 L N 1.784 122.929 121.223 -0.130 0.000 2.540 184 L HA 0.559 4.898 4.340 -0.001 0.000 0.256 184 L C 0.341 177.184 176.870 -0.046 0.000 1.001 184 L CA -1.044 53.756 54.840 -0.066 0.000 0.843 184 L CB 2.429 44.468 42.059 -0.034 0.000 1.436 184 L HN 0.817 nan 8.230 nan 0.000 0.410 185 S N 0.291 115.988 115.700 -0.005 0.000 2.572 185 S HA -0.000 4.469 4.470 -0.001 0.000 0.267 185 S C 0.928 175.560 174.600 0.054 0.000 1.361 185 S CA 0.109 58.316 58.200 0.012 0.000 1.009 185 S CB 0.798 64.012 63.200 0.023 0.000 0.888 185 S HN 0.784 nan 8.310 nan 0.000 0.553 186 K N 0.993 121.426 120.400 0.056 0.000 2.152 186 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 186 K C 2.214 178.911 176.600 0.161 0.000 1.048 186 K CA 1.332 57.688 56.287 0.115 0.000 0.933 186 K CB -0.896 31.648 32.500 0.073 0.000 0.721 186 K HN 0.757 nan 8.250 nan 0.000 0.447 187 A N 1.645 124.530 122.820 0.108 0.000 1.851 187 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 187 A C 1.608 179.270 177.584 0.130 0.000 1.195 187 A CA 2.264 54.358 52.037 0.097 0.000 0.622 187 A CB -0.841 18.199 19.000 0.066 0.000 0.831 187 A HN 0.476 nan 8.150 nan 0.000 0.444 188 D N -2.484 118.006 120.400 0.149 0.000 2.264 188 D HA -0.094 4.545 4.640 -0.001 0.000 0.208 188 D C 1.540 178.027 176.300 0.312 0.000 0.966 188 D CA 1.069 55.188 54.000 0.199 0.000 0.864 188 D CB -0.166 40.721 40.800 0.146 0.000 0.933 188 D HN 0.600 nan 8.370 nan 0.000 0.499 189 Y N 1.466 121.856 120.300 0.150 0.000 2.337 189 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 189 Y C 1.786 177.838 175.900 0.253 0.000 1.123 189 Y CA 0.973 59.195 58.100 0.204 0.000 1.201 189 Y CB 0.231 38.738 38.460 0.077 0.000 1.011 189 Y HN -0.179 nan 8.280 nan 0.000 0.545 190 E N 0.572 120.843 120.200 0.117 0.000 2.106 190 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 190 E C 1.917 178.494 176.600 -0.039 0.000 0.984 190 E CA 1.024 57.424 56.400 -0.001 0.000 0.806 190 E CB -0.299 29.424 29.700 0.040 0.000 0.750 190 E HN 0.469 nan 8.360 nan 0.000 0.458 191 K N -0.009 120.396 120.400 0.008 0.000 2.360 191 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 191 K C 0.017 176.328 176.600 -0.482 0.000 1.046 191 K CA 0.877 57.071 56.287 -0.155 0.000 0.940 191 K CB -0.076 32.386 32.500 -0.063 0.000 0.748 191 K HN 0.229 nan 8.250 nan 0.000 0.465 192 H N -1.772 117.229 119.070 -0.114 0.000 2.806 192 H HA 0.205 4.761 4.556 -0.001 0.000 0.367 192 H C 0.185 175.271 175.328 -0.403 0.000 1.136 192 H CA -0.711 55.177 56.048 -0.267 0.000 1.178 192 H CB 2.059 31.614 29.762 -0.345 0.000 1.718 192 H HN -0.242 nan 8.280 nan 0.000 0.540 193 K N 1.161 121.389 120.400 -0.287 0.000 2.214 193 K HA 0.212 4.532 4.320 -0.001 0.000 0.201 193 K C -0.397 175.983 176.600 -0.366 0.000 1.049 193 K CA 0.489 56.620 56.287 -0.260 0.000 0.978 193 K CB 0.776 33.184 32.500 -0.152 0.000 0.842 193 K HN 0.297 nan 8.250 nan 0.000 0.474 194 V N 2.793 122.445 119.914 -0.436 0.000 2.311 194 V HA 0.243 4.363 4.120 -0.001 0.000 0.275 194 V C -1.179 174.571 176.094 -0.574 0.000 1.022 194 V CA -0.774 61.270 62.300 -0.426 0.000 0.830 194 V CB 0.448 32.138 31.823 -0.222 0.000 1.012 194 V HN 0.087 nan 8.190 nan 0.000 0.452 195 Y N 3.002 122.999 120.300 -0.506 0.000 2.326 195 Y HA 0.724 5.274 4.550 -0.001 0.000 0.337 195 Y C 0.513 176.288 175.900 -0.208 0.000 1.023 195 Y CA -0.391 57.489 58.100 -0.367 0.000 1.143 195 Y CB 1.728 39.901 38.460 -0.479 0.000 1.183 195 Y HN 0.700 nan 8.280 nan 0.000 0.485 196 A N 2.062 124.975 122.820 0.156 0.000 2.401 196 A HA 0.687 5.006 4.320 -0.001 0.000 0.310 196 A C -1.405 176.261 177.584 0.135 0.000 1.075 196 A CA -0.707 51.398 52.037 0.113 0.000 0.746 196 A CB 1.172 20.182 19.000 0.017 0.000 1.277 196 A HN 0.847 nan 8.150 nan 0.000 0.425 197 c N 2.034 120.597 118.600 -0.063 0.000 2.316 197 c HA 0.615 5.184 4.570 -0.001 0.000 0.324 197 c C -0.259 173.652 174.090 -0.298 0.000 1.226 197 c CA -0.428 55.659 56.329 -0.405 0.000 1.450 197 c CB -0.283 41.857 42.510 -0.616 0.000 2.123 197 c HN 0.897 nan 8.230 nan 0.000 0.454 198 E N 4.269 124.301 120.200 -0.281 0.000 2.174 198 E HA 0.528 4.878 4.350 -0.001 0.000 0.282 198 E C -1.209 175.261 176.600 -0.218 0.000 0.992 198 E CA -0.193 56.091 56.400 -0.194 0.000 0.803 198 E CB 1.468 31.092 29.700 -0.126 0.000 1.090 198 E HN 0.626 nan 8.360 nan 0.000 0.396 199 V N 4.039 123.845 119.914 -0.181 0.000 2.409 199 V HA 0.268 4.387 4.120 -0.001 0.000 0.291 199 V C -0.053 175.973 176.094 -0.113 0.000 1.020 199 V CA -0.641 61.553 62.300 -0.176 0.000 0.848 199 V CB 1.710 33.408 31.823 -0.208 0.000 0.990 199 V HN 0.804 nan 8.190 nan 0.000 0.430 200 T N 1.112 115.614 114.554 -0.087 0.000 2.963 200 T HA 0.616 4.965 4.350 -0.001 0.000 0.343 200 T C -0.758 173.953 174.700 0.018 0.000 1.146 200 T CA -0.564 61.512 62.100 -0.040 0.000 1.016 200 T CB 0.499 69.341 68.868 -0.044 0.000 1.046 200 T HN 0.716 nan 8.240 nan 0.000 0.496 201 H N 1.249 120.266 119.070 -0.088 0.000 2.747 201 H HA 0.422 4.978 4.556 -0.001 0.000 0.371 201 H C 1.056 176.367 175.328 -0.028 0.000 1.161 201 H CA -0.758 55.254 56.048 -0.060 0.000 1.167 201 H CB 2.414 32.125 29.762 -0.084 0.000 1.732 201 H HN 0.549 nan 8.280 nan 0.000 0.544 202 Q N 2.179 121.606 119.800 -0.621 0.000 2.061 202 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 202 Q C 1.477 177.308 176.000 -0.282 0.000 0.984 202 Q CA 1.872 57.421 55.803 -0.423 0.000 0.846 202 Q CB -0.388 28.089 28.738 -0.435 0.000 0.902 202 Q HN 0.951 nan 8.270 nan 0.000 0.421 203 G N 0.070 108.681 108.800 -0.315 0.000 2.679 203 G HA2 0.038 3.997 3.960 -0.001 0.000 0.212 203 G HA3 0.038 3.997 3.960 -0.001 0.000 0.212 203 G C 0.404 175.351 174.900 0.079 0.000 1.137 203 G CA -0.158 44.958 45.100 0.026 0.000 0.787 203 G HN 0.179 nan 8.290 nan 0.000 0.534 204 L N 1.558 122.816 121.223 0.059 0.000 2.257 204 L HA 0.189 4.528 4.340 -0.001 0.000 0.290 204 L C 1.323 178.191 176.870 -0.003 0.000 1.044 204 L CA -0.536 54.327 54.840 0.037 0.000 0.810 204 L CB 1.618 43.701 42.059 0.041 0.000 1.193 204 L HN 0.088 nan 8.230 nan 0.000 0.425 205 S N 1.557 117.254 115.700 -0.005 0.000 2.359 205 S HA -0.107 4.362 4.470 -0.001 0.000 0.222 205 S C 0.705 175.294 174.600 -0.019 0.000 1.038 205 S CA 1.075 59.267 58.200 -0.012 0.000 1.051 205 S CB 0.058 63.252 63.200 -0.009 0.000 0.944 205 S HN 0.662 nan 8.310 nan 0.000 0.433 206 S N 1.254 116.940 115.700 -0.022 0.000 2.526 206 S HA 0.457 4.926 4.470 -0.001 0.000 0.293 206 S C -2.895 171.684 174.600 -0.035 0.000 1.092 206 S CA -1.268 56.916 58.200 -0.028 0.000 0.980 206 S CB 1.584 64.768 63.200 -0.027 0.000 1.048 206 S HN 0.002 nan 8.310 nan 0.000 0.483 207 P HA 0.038 nan 4.420 nan 0.000 0.245 207 P C -0.608 176.654 177.300 -0.065 0.000 1.347 207 P CA 0.031 63.100 63.100 -0.052 0.000 1.314 207 P CB -0.450 31.219 31.700 -0.051 0.000 1.679 208 V N 3.613 123.484 119.914 -0.072 0.000 2.557 208 V HA -0.040 4.080 4.120 -0.001 0.000 0.301 208 V C 0.959 176.989 176.094 -0.107 0.000 1.026 208 V CA 1.027 63.275 62.300 -0.087 0.000 1.137 208 V CB -0.130 31.636 31.823 -0.096 0.000 0.917 208 V HN 0.398 nan 8.190 nan 0.000 0.484 209 T N 6.563 121.061 114.554 -0.094 0.000 2.792 209 T HA 0.424 4.774 4.350 -0.001 0.000 0.280 209 T C -0.306 174.342 174.700 -0.086 0.000 0.990 209 T CA -0.811 61.231 62.100 -0.097 0.000 0.960 209 T CB 1.185 70.007 68.868 -0.077 0.000 0.939 209 T HN 0.454 nan 8.240 nan 0.000 0.439 210 K N 2.514 122.859 120.400 -0.093 0.000 2.292 210 K HA 0.748 5.067 4.320 -0.001 0.000 0.257 210 K C -0.253 176.350 176.600 0.004 0.000 0.940 210 K CA -0.565 55.685 56.287 -0.062 0.000 0.811 210 K CB 2.012 34.448 32.500 -0.106 0.000 1.120 210 K HN 0.837 nan 8.250 nan 0.000 0.428 211 S N 1.361 117.095 115.700 0.056 0.000 2.705 211 S HA 0.819 5.288 4.470 -0.001 0.000 0.280 211 S C -0.950 173.783 174.600 0.223 0.000 1.174 211 S CA -0.893 57.380 58.200 0.121 0.000 0.823 211 S CB 1.310 64.523 63.200 0.022 0.000 1.162 211 S HN 0.470 nan 8.310 nan 0.000 0.487 212 F N -0.843 119.179 119.950 0.120 0.000 2.645 212 F HA 0.760 5.286 4.527 -0.001 0.000 0.310 212 F C -1.552 174.323 175.800 0.124 0.000 1.102 212 F CA -1.044 57.027 58.000 0.119 0.000 0.952 212 F CB 1.200 40.289 39.000 0.149 0.000 1.326 212 F HN 0.550 nan 8.300 nan 0.000 0.456 213 N N 1.589 120.415 118.700 0.209 0.000 2.372 213 N HA 0.290 5.029 4.740 -0.001 0.000 0.291 213 N C -1.103 174.569 175.510 0.270 0.000 1.024 213 N CA -0.802 52.298 53.050 0.084 0.000 0.873 213 N CB 2.325 40.842 38.487 0.050 0.000 1.206 213 N HN 0.696 nan 8.380 nan 0.000 0.486 214 R N 0.893 121.509 120.500 0.193 0.000 2.507 214 R HA 0.096 4.435 4.340 -0.001 0.000 0.341 214 R C 1.179 177.578 176.300 0.165 0.000 0.960 214 R CA 1.378 57.630 56.100 0.253 0.000 1.032 214 R CB -0.641 29.703 30.300 0.073 0.000 0.933 214 R HN 0.940 nan 8.270 nan 0.000 0.418 215 G N 3.126 112.044 108.800 0.197 0.000 2.579 215 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.222 215 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.222 215 G C -0.293 174.674 174.900 0.111 0.000 1.201 215 G CA 0.072 45.248 45.100 0.126 0.000 0.710 215 G HN 0.644 nan 8.290 nan 0.000 0.516 216 E N 1.955 122.220 120.200 0.109 0.000 2.493 216 E HA 0.383 4.733 4.350 -0.001 0.000 0.255 216 E C 0.908 177.572 176.600 0.106 0.000 0.999 216 E CA 0.337 56.790 56.400 0.088 0.000 0.934 216 E CB 0.294 30.036 29.700 0.070 0.000 0.940 216 E HN 0.883 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.348 119.300 0.080 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 217 C CA 0.000 59.065 59.018 0.078 0.000 1.963 217 C CB 0.000 27.781 27.740 0.068 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568