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 2czq_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATSSAcPQYV LINTRGTGEP QGQSAGFRTM NSQITAALSG GTIYNTVYTA DATA SEQUENCE DFSQNSAAGT ADIIRRINSG LAANPNVcYI LQGYSQGAAA TVVALQQLGT DATA SEQUENCE SGAAFNAVKG VFLIGNPDHK SGLTCNVDSN GGTTTRNVNG LSVAYQGSVP DATA SEQUENCE SGWVSKTLDV cAYGDGVcDT AHGFGINAQH LSYPSDQGVQ TMGYKFAVNK DATA SEQUENCE LGGSA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N 1.417 115.982 114.554 0.018 0.000 2.812 2 T HA 0.597 4.990 4.350 0.071 0.000 0.282 2 T C -0.049 174.652 174.700 0.002 0.000 0.990 2 T CA -0.001 62.112 62.100 0.022 0.000 0.960 2 T CB 1.428 70.307 68.868 0.018 0.000 0.948 2 T HN 1.165 nan 8.240 nan 0.000 0.438 3 S N 1.860 117.558 115.700 -0.004 0.000 2.523 3 S HA 0.204 4.717 4.470 0.071 0.000 0.275 3 S C 1.690 176.276 174.600 -0.025 0.000 1.281 3 S CA -0.292 57.888 58.200 -0.033 0.000 1.050 3 S CB 0.448 63.605 63.200 -0.072 0.000 0.937 3 S HN 0.783 nan 8.310 nan 0.000 0.492 4 S N 4.943 120.625 115.700 -0.031 0.000 2.402 4 S HA -0.069 4.444 4.470 0.071 0.000 0.229 4 S C 1.989 176.569 174.600 -0.034 0.000 1.021 4 S CA 0.811 58.995 58.200 -0.027 0.000 0.974 4 S CB -0.774 62.410 63.200 -0.027 0.000 0.800 4 S HN 0.936 nan 8.310 nan 0.000 0.484 5 A N 0.242 123.034 122.820 -0.048 0.000 1.897 5 A HA 0.159 4.522 4.320 0.071 0.000 0.215 5 A C 1.455 179.007 177.584 -0.054 0.000 1.181 5 A CA 1.041 53.044 52.037 -0.056 0.000 0.620 5 A CB -0.686 18.269 19.000 -0.075 0.000 0.821 5 A HN 0.660 nan 8.150 nan 0.000 0.443 6 c N 0.162 118.732 118.600 -0.051 0.000 3.414 6 c HA 0.361 4.974 4.570 0.071 0.000 0.208 6 c C -1.591 172.525 174.090 0.043 0.000 1.422 6 c CA -0.690 55.624 56.329 -0.025 0.000 1.437 6 c CB 0.590 43.058 42.510 -0.070 0.000 1.850 6 c HN 0.485 nan 8.230 nan 0.000 0.481 7 P HA -0.099 nan 4.420 nan 0.000 0.223 7 P C 0.065 177.400 177.300 0.058 0.000 1.151 7 P CA 1.566 64.692 63.100 0.043 0.000 0.787 7 P CB 0.453 32.157 31.700 0.008 0.000 0.788 8 Q N -0.101 119.723 119.800 0.039 0.000 2.337 8 Q HA 0.416 4.799 4.340 0.071 0.000 0.270 8 Q C -0.790 175.220 176.000 0.017 0.000 1.043 8 Q CA -0.718 55.071 55.803 -0.023 0.000 0.794 8 Q CB 2.486 31.180 28.738 -0.073 0.000 1.281 8 Q HN 0.215 nan 8.270 nan 0.000 0.446 9 Y N -1.904 118.327 120.300 -0.115 0.000 2.597 9 Y HA 0.799 5.393 4.550 0.074 0.000 0.340 9 Y C -1.354 174.488 175.900 -0.096 0.000 1.097 9 Y CA -1.204 56.803 58.100 -0.154 0.000 1.037 9 Y CB 1.051 39.441 38.460 -0.116 0.000 1.305 9 Y HN 0.183 nan 8.280 nan 0.000 0.463 10 V N 3.237 123.171 119.914 0.033 0.000 2.588 10 V HA 0.394 4.557 4.120 0.071 0.000 0.304 10 V C -0.546 175.716 176.094 0.280 0.000 1.042 10 V CA -0.928 61.441 62.300 0.114 0.000 0.877 10 V CB 1.758 33.701 31.823 0.200 0.000 0.996 10 V HN 0.751 nan 8.190 nan 0.000 0.425 11 L N 5.786 127.150 121.223 0.234 0.000 2.282 11 L HA 0.509 4.892 4.340 0.071 0.000 0.287 11 L C -0.315 176.659 176.870 0.174 0.000 1.075 11 L CA -0.097 54.861 54.840 0.197 0.000 0.839 11 L CB 0.498 42.656 42.059 0.164 0.000 1.219 11 L HN 0.490 nan 8.230 nan 0.000 0.434 12 I N 3.917 124.591 120.570 0.174 0.000 2.337 12 I HA 0.110 4.323 4.170 0.071 0.000 0.291 12 I C 0.063 176.209 176.117 0.049 0.000 1.046 12 I CA -0.104 61.302 61.300 0.176 0.000 1.324 12 I CB 0.800 38.875 38.000 0.125 0.000 1.409 12 I HN 0.681 nan 8.210 nan 0.000 0.494 13 N N 3.376 122.105 118.700 0.048 0.000 2.284 13 N HA 0.512 5.294 4.740 0.071 0.000 0.300 13 N C -1.175 174.388 175.510 0.089 0.000 1.047 13 N CA -0.672 52.367 53.050 -0.019 0.000 0.821 13 N CB 1.862 40.337 38.487 -0.020 0.000 1.337 13 N HN 0.251 nan 8.380 nan 0.000 0.482 14 T N 1.225 115.852 114.554 0.123 0.000 2.786 14 T HA 0.389 4.781 4.350 0.071 0.000 0.283 14 T C -0.032 174.849 174.700 0.301 0.000 0.992 14 T CA -0.872 61.312 62.100 0.141 0.000 0.954 14 T CB 0.617 69.464 68.868 -0.035 0.000 0.934 14 T HN 0.668 nan 8.240 nan 0.000 0.440 15 R N 1.696 122.405 120.500 0.348 0.000 2.541 15 R HA 0.771 5.154 4.340 0.071 0.000 0.263 15 R C 0.443 176.906 176.300 0.270 0.000 1.112 15 R CA -0.797 55.503 56.100 0.334 0.000 1.170 15 R CB 0.301 30.740 30.300 0.231 0.000 1.167 15 R HN 0.616 nan 8.270 nan 0.000 0.582 16 G N -0.128 108.805 108.800 0.222 0.000 2.528 16 G HA2 0.278 4.281 3.960 0.071 0.000 0.289 16 G HA3 0.278 4.281 3.960 0.071 0.000 0.289 16 G C -0.439 174.424 174.900 -0.063 0.000 1.192 16 G CA -0.671 44.429 45.100 -0.000 0.000 0.921 16 G HN 0.715 nan 8.290 nan 0.000 0.512 17 T N -1.861 112.569 114.554 -0.206 0.000 2.946 17 T HA 0.384 4.777 4.350 0.071 0.000 0.311 17 T C 1.563 176.177 174.700 -0.143 0.000 1.063 17 T CA 0.765 62.675 62.100 -0.317 0.000 1.139 17 T CB 1.029 69.492 68.868 -0.676 0.000 0.994 17 T HN 2.168 nan 8.240 nan 0.000 0.547 18 G N 1.905 110.621 108.800 -0.139 0.000 2.284 18 G HA2 -0.252 3.750 3.960 0.071 0.000 0.247 18 G HA3 -0.252 3.750 3.960 0.071 0.000 0.247 18 G C -0.042 174.836 174.900 -0.036 0.000 1.012 18 G CA 0.124 45.186 45.100 -0.063 0.000 0.618 18 G HN 0.913 nan 8.290 nan 0.000 0.521 19 E N 2.209 122.397 120.200 -0.021 0.000 2.384 19 E HA 0.325 4.718 4.350 0.071 0.000 0.266 19 E C -2.196 174.389 176.600 -0.026 0.000 1.012 19 E CA -1.362 55.040 56.400 0.003 0.000 0.901 19 E CB 0.641 30.371 29.700 0.051 0.000 0.967 19 E HN 0.225 nan 8.360 nan 0.000 0.435 20 P HA -0.047 nan 4.420 nan 0.000 0.269 20 P C -0.622 176.664 177.300 -0.024 0.000 1.215 20 P CA -0.202 62.882 63.100 -0.027 0.000 0.780 20 P CB 0.442 32.132 31.700 -0.016 0.000 0.898 21 Q N 1.582 121.360 119.800 -0.036 0.000 2.264 21 Q HA 0.387 4.770 4.340 0.071 0.000 0.296 21 Q C 0.334 176.323 176.000 -0.019 0.000 1.103 21 Q CA 1.475 57.261 55.803 -0.029 0.000 0.967 21 Q CB -0.816 27.901 28.738 -0.036 0.000 1.090 21 Q HN 0.751 nan 8.270 nan 0.000 0.379 22 G N 2.711 111.504 108.800 -0.011 0.000 2.369 22 G HA2 -0.016 3.986 3.960 0.071 0.000 0.293 22 G HA3 -0.016 3.986 3.960 0.071 0.000 0.293 22 G C -1.653 173.261 174.900 0.023 0.000 1.301 22 G CA -0.735 44.361 45.100 -0.007 0.000 0.913 22 G HN 0.700 nan 8.290 nan 0.000 0.540 23 Q N 0.181 120.003 119.800 0.036 0.000 2.330 23 Q HA 0.434 4.817 4.340 0.071 0.000 0.279 23 Q C 0.781 176.844 176.000 0.106 0.000 1.024 23 Q CA 0.357 56.212 55.803 0.087 0.000 0.900 23 Q CB 0.528 29.319 28.738 0.087 0.000 1.221 23 Q HN 0.798 nan 8.270 nan 0.000 0.396 24 S N 2.470 118.281 115.700 0.186 0.000 2.549 24 S HA 0.168 4.681 4.470 0.071 0.000 0.283 24 S C 0.989 175.581 174.600 -0.013 0.000 1.320 24 S CA 0.260 58.532 58.200 0.119 0.000 1.058 24 S CB 0.845 64.166 63.200 0.203 0.000 0.882 24 S HN 0.742 nan 8.310 nan 0.000 0.498 25 A N 4.671 127.436 122.820 -0.090 0.000 2.076 25 A HA 0.058 4.421 4.320 0.071 0.000 0.220 25 A C 2.125 179.536 177.584 -0.289 0.000 1.160 25 A CA 1.705 53.658 52.037 -0.141 0.000 0.653 25 A CB -1.309 17.617 19.000 -0.122 0.000 0.801 25 A HN 1.079 nan 8.150 nan 0.000 0.455 26 G N -1.568 106.886 108.800 -0.576 0.000 2.470 26 G HA2 -0.053 3.949 3.960 0.071 0.000 0.220 26 G HA3 -0.053 3.949 3.960 0.071 0.000 0.220 26 G C 0.848 175.232 174.900 -0.861 0.000 1.121 26 G CA 1.077 45.621 45.100 -0.925 0.000 0.766 26 G HN 0.520 nan 8.290 nan 0.000 0.553 27 F N -1.163 118.791 119.950 0.007 0.000 2.729 27 F HA 0.424 5.004 4.527 0.088 0.000 0.315 27 F C 1.921 177.732 175.800 0.018 0.000 1.102 27 F CA -1.089 56.932 58.000 0.034 0.000 1.204 27 F CB 0.087 39.128 39.000 0.069 0.000 1.052 27 F HN -0.043 nan 8.300 nan 0.000 0.551 28 R N 0.548 121.094 120.500 0.077 0.000 2.080 28 R HA -0.135 4.247 4.340 0.071 0.000 0.236 28 R C 1.716 178.046 176.300 0.050 0.000 1.137 28 R CA 2.356 58.491 56.100 0.059 0.000 0.943 28 R CB -0.435 29.870 30.300 0.009 0.000 0.846 28 R HN 0.153 nan 8.270 nan 0.000 0.431 29 T N 2.017 116.588 114.554 0.027 0.000 2.701 29 T HA -0.180 4.213 4.350 0.071 0.000 0.263 29 T C 1.802 176.516 174.700 0.023 0.000 1.040 29 T CA 1.861 63.968 62.100 0.012 0.000 1.147 29 T CB -0.223 68.643 68.868 -0.003 0.000 0.865 29 T HN 0.467 nan 8.240 nan 0.000 0.426 30 M N 1.284 120.919 119.600 0.058 0.000 2.149 30 M HA -0.094 4.429 4.480 0.071 0.000 0.261 30 M C 1.748 178.111 176.300 0.105 0.000 1.064 30 M CA 1.789 57.138 55.300 0.081 0.000 1.102 30 M CB -0.676 31.967 32.600 0.071 0.000 1.369 30 M HN -0.022 nan 8.290 nan 0.000 0.408 31 N N 0.712 119.482 118.700 0.117 0.000 2.244 31 N HA -0.083 4.699 4.740 0.071 0.000 0.183 31 N C 1.952 177.523 175.510 0.100 0.000 1.016 31 N CA 1.569 54.694 53.050 0.124 0.000 0.866 31 N CB -0.380 38.190 38.487 0.139 0.000 0.980 31 N HN 0.510 nan 8.380 nan 0.000 0.430 32 S N 0.659 116.397 115.700 0.063 0.000 2.382 32 S HA -0.098 4.415 4.470 0.071 0.000 0.228 32 S C 1.745 176.354 174.600 0.016 0.000 1.027 32 S CA 1.118 59.338 58.200 0.034 0.000 0.991 32 S CB -0.015 63.190 63.200 0.009 0.000 0.823 32 S HN 0.345 nan 8.310 nan 0.000 0.469 33 Q N 0.045 119.832 119.800 -0.022 0.000 2.079 33 Q HA -0.015 4.368 4.340 0.071 0.000 0.200 33 Q C 2.178 178.232 176.000 0.089 0.000 0.974 33 Q CA 1.561 57.286 55.803 -0.130 0.000 0.840 33 Q CB -0.253 28.203 28.738 -0.469 0.000 0.898 33 Q HN 0.576 nan 8.270 nan 0.000 0.430 34 I N 0.823 121.536 120.570 0.237 0.000 2.142 34 I HA -0.269 3.944 4.170 0.071 0.000 0.240 34 I C 2.633 178.889 176.117 0.233 0.000 1.078 34 I CA 1.665 63.132 61.300 0.277 0.000 1.343 34 I CB -0.562 37.553 38.000 0.192 0.000 1.046 34 I HN 0.330 nan 8.210 nan 0.000 0.405 35 T N -0.954 113.725 114.554 0.209 0.000 2.915 35 T HA -0.001 4.392 4.350 0.071 0.000 0.269 35 T C 1.914 176.694 174.700 0.132 0.000 1.071 35 T CA 0.819 63.038 62.100 0.198 0.000 1.132 35 T CB -0.360 68.579 68.868 0.117 0.000 0.878 35 T HN 0.332 nan 8.240 nan 0.000 0.479 36 A N 1.595 124.474 122.820 0.097 0.000 1.930 36 A HA 0.440 4.803 4.320 0.071 0.000 0.217 36 A C 2.738 180.373 177.584 0.085 0.000 1.175 36 A CA 1.514 53.589 52.037 0.064 0.000 0.627 36 A CB -1.187 17.826 19.000 0.022 0.000 0.815 36 A HN 0.709 nan 8.150 nan 0.000 0.443 37 A N -1.123 121.776 122.820 0.131 0.000 1.930 37 A HA 0.405 4.768 4.320 0.071 0.000 0.215 37 A C 0.873 178.519 177.584 0.102 0.000 1.176 37 A CA 0.592 52.714 52.037 0.141 0.000 0.632 37 A CB -0.132 19.025 19.000 0.261 0.000 0.819 37 A HN 0.389 nan 8.150 nan 0.000 0.445 38 L N 1.077 122.379 121.223 0.131 0.000 2.376 38 L HA 0.314 4.696 4.340 0.071 0.000 0.275 38 L C 0.174 177.191 176.870 0.245 0.000 0.987 38 L CA -0.773 54.153 54.840 0.144 0.000 0.828 38 L CB 2.067 44.150 42.059 0.041 0.000 1.249 38 L HN 0.333 nan 8.230 nan 0.000 0.409 39 S N 1.210 117.003 115.700 0.155 0.000 2.584 39 S HA 0.449 4.962 4.470 0.071 0.000 0.270 39 S C 1.097 175.762 174.600 0.107 0.000 1.346 39 S CA 0.305 58.566 58.200 0.102 0.000 1.018 39 S CB 1.283 64.514 63.200 0.053 0.000 0.899 39 S HN 1.103 nan 8.310 nan 0.000 0.542 40 G N 0.442 109.224 108.800 -0.029 0.000 2.136 40 G HA2 -0.029 3.974 3.960 0.071 0.000 0.242 40 G HA3 -0.029 3.974 3.960 0.071 0.000 0.242 40 G C 0.346 174.964 174.900 -0.470 0.000 0.989 40 G CA -0.152 44.868 45.100 -0.133 0.000 0.682 40 G HN 1.403 nan 8.290 nan 0.000 0.522 41 G N -0.206 108.200 108.800 -0.656 0.000 2.367 41 G HA2 0.803 4.806 3.960 0.071 0.000 0.314 41 G HA3 0.803 4.806 3.960 0.071 0.000 0.314 41 G C 0.058 174.664 174.900 -0.489 0.000 1.130 41 G CA 0.599 44.971 45.100 -1.212 0.000 0.864 41 G HN 1.313 nan 8.290 nan 0.000 0.486 42 T N -0.788 113.535 114.554 -0.385 0.000 2.900 42 T HA 0.617 5.010 4.350 0.071 0.000 0.295 42 T C -0.464 174.226 174.700 -0.017 0.000 1.044 42 T CA -0.899 61.124 62.100 -0.129 0.000 0.995 42 T CB 1.817 70.643 68.868 -0.071 0.000 1.072 42 T HN 0.272 nan 8.240 nan 0.000 0.473 43 I N 2.569 123.164 120.570 0.043 0.000 2.331 43 I HA 0.362 4.575 4.170 0.071 0.000 0.292 43 I C -0.829 175.377 176.117 0.148 0.000 0.998 43 I CA -0.923 60.434 61.300 0.095 0.000 1.267 43 I CB 0.845 38.888 38.000 0.071 0.000 1.386 43 I HN 0.803 nan 8.210 nan 0.000 0.476 44 Y N 6.806 127.136 120.300 0.050 0.000 2.341 44 Y HA 0.418 5.007 4.550 0.064 0.000 0.338 44 Y C -0.400 175.532 175.900 0.053 0.000 0.965 44 Y CA -0.772 57.358 58.100 0.049 0.000 1.108 44 Y CB 1.122 39.614 38.460 0.054 0.000 1.180 44 Y HN 0.474 nan 8.280 nan 0.000 0.458 45 N N 5.037 123.399 118.700 -0.563 0.000 2.439 45 N HA 0.131 4.914 4.740 0.071 0.000 0.249 45 N C -0.677 174.499 175.510 -0.557 0.000 1.003 45 N CA -0.289 52.542 53.050 -0.364 0.000 0.942 45 N CB 1.336 39.710 38.487 -0.187 0.000 1.115 45 N HN 0.633 nan 8.380 nan 0.000 0.505 46 T N 1.069 115.496 114.554 -0.212 0.000 2.866 46 T HA 0.021 4.414 4.350 0.071 0.000 0.293 46 T C 0.732 175.456 174.700 0.040 0.000 1.005 46 T CA 0.047 62.129 62.100 -0.030 0.000 1.162 46 T CB 0.377 69.255 68.868 0.018 0.000 0.968 46 T HN 0.095 nan 8.240 nan 0.000 0.530 47 V N 6.919 126.876 119.914 0.072 0.000 2.353 47 V HA 0.480 4.643 4.120 0.071 0.000 0.264 47 V C -0.358 175.881 176.094 0.241 0.000 1.049 47 V CA -0.369 61.999 62.300 0.114 0.000 0.896 47 V CB -0.867 31.002 31.823 0.076 0.000 1.025 47 V HN 0.865 nan 8.190 nan 0.000 0.475 48 Y N 1.609 121.901 120.300 -0.014 0.000 2.750 48 Y HA 0.449 5.044 4.550 0.075 0.000 0.335 48 Y C 0.853 176.738 175.900 -0.025 0.000 1.252 48 Y CA -0.718 57.374 58.100 -0.012 0.000 1.064 48 Y CB 1.039 39.494 38.460 -0.008 0.000 1.321 48 Y HN 0.318 nan 8.280 nan 0.000 0.451 49 T N -1.110 113.255 114.554 -0.315 0.000 3.023 49 T HA 0.328 4.721 4.350 0.071 0.000 0.266 49 T C 1.188 175.521 174.700 -0.612 0.000 1.093 49 T CA 0.669 62.550 62.100 -0.364 0.000 1.129 49 T CB -0.945 67.813 68.868 -0.183 0.000 0.899 49 T HN 1.989 nan 8.240 nan 0.000 0.491 50 A N 1.375 123.463 122.820 -1.219 0.000 2.415 50 A HA -0.117 4.245 4.320 0.071 0.000 0.292 50 A C 0.066 177.336 177.584 -0.523 0.000 1.452 50 A CA 1.033 52.493 52.037 -0.961 0.000 0.750 50 A CB -2.025 16.528 19.000 -0.745 0.000 1.099 50 A HN 0.773 nan 8.150 nan 0.000 0.391 51 D N -1.346 118.799 120.400 -0.425 0.000 2.947 51 D HA 0.499 5.182 4.640 0.071 0.000 0.224 51 D C 0.257 176.426 176.300 -0.219 0.000 1.230 51 D CA -0.610 53.200 54.000 -0.315 0.000 0.871 51 D CB 0.726 41.420 40.800 -0.177 0.000 1.671 51 D HN 0.006 nan 8.370 nan 0.000 0.507 52 F N 1.344 121.275 119.950 -0.031 0.000 2.546 52 F HA -0.094 4.475 4.527 0.069 0.000 0.298 52 F C 2.624 178.416 175.800 -0.012 0.000 1.120 52 F CA 0.693 58.683 58.000 -0.016 0.000 1.456 52 F CB -0.291 38.697 39.000 -0.020 0.000 1.088 52 F HN 0.307 nan 8.300 nan 0.000 0.572 53 S N -1.471 114.304 115.700 0.125 0.000 2.522 53 S HA -0.017 4.496 4.470 0.071 0.000 0.227 53 S C 0.734 175.366 174.600 0.054 0.000 0.986 53 S CA 0.128 58.372 58.200 0.073 0.000 0.929 53 S CB -0.218 63.006 63.200 0.039 0.000 0.769 53 S HN 0.281 nan 8.310 nan 0.000 0.529 54 Q N 2.010 121.840 119.800 0.050 0.000 2.297 54 Q HA 0.534 4.917 4.340 0.071 0.000 0.268 54 Q C -0.219 175.832 176.000 0.086 0.000 1.045 54 Q CA -0.847 54.986 55.803 0.051 0.000 0.861 54 Q CB 1.086 29.842 28.738 0.030 0.000 1.344 54 Q HN 0.546 nan 8.270 nan 0.000 0.452 55 N N -1.027 117.724 118.700 0.085 0.000 2.294 55 N HA 0.013 4.796 4.740 0.071 0.000 0.248 55 N C 0.152 175.738 175.510 0.128 0.000 1.300 55 N CA 0.109 53.221 53.050 0.103 0.000 0.925 55 N CB 0.263 38.796 38.487 0.077 0.000 1.188 55 N HN 0.512 nan 8.380 nan 0.000 0.512 56 S N -3.250 112.524 115.700 0.123 0.000 2.605 56 S HA 0.286 4.799 4.470 0.071 0.000 0.217 56 S C 1.520 176.148 174.600 0.047 0.000 0.958 56 S CA -0.140 58.137 58.200 0.127 0.000 0.919 56 S CB -0.623 62.629 63.200 0.086 0.000 0.780 56 S HN 0.740 nan 8.310 nan 0.000 0.507 57 A N 2.076 124.927 122.820 0.052 0.000 1.940 57 A HA 0.185 4.548 4.320 0.071 0.000 0.219 57 A C 2.460 180.052 177.584 0.013 0.000 1.176 57 A CA 1.608 53.657 52.037 0.021 0.000 0.631 57 A CB -1.344 17.674 19.000 0.029 0.000 0.814 57 A HN 0.845 nan 8.150 nan 0.000 0.446 58 A N -0.566 122.289 122.820 0.057 0.000 1.930 58 A HA 0.159 4.521 4.320 0.071 0.000 0.217 58 A C 2.371 179.961 177.584 0.010 0.000 1.175 58 A CA 1.832 53.910 52.037 0.067 0.000 0.627 58 A CB -1.268 17.810 19.000 0.129 0.000 0.815 58 A HN 0.688 nan 8.150 nan 0.000 0.443 59 G N -0.940 107.789 108.800 -0.119 0.000 2.433 59 G HA2 -0.157 3.846 3.960 0.071 0.000 0.216 59 G HA3 -0.157 3.846 3.960 0.071 0.000 0.216 59 G C 1.590 176.318 174.900 -0.286 0.000 1.186 59 G CA 1.625 46.415 45.100 -0.516 0.000 0.779 59 G HN 0.402 nan 8.290 nan 0.000 0.543 60 T N 1.782 116.215 114.554 -0.201 0.000 2.665 60 T HA -0.100 4.292 4.350 0.071 0.000 0.268 60 T C 2.794 177.439 174.700 -0.091 0.000 1.035 60 T CA 1.826 63.846 62.100 -0.134 0.000 1.151 60 T CB -0.456 68.355 68.868 -0.095 0.000 0.862 60 T HN 0.385 nan 8.240 nan 0.000 0.438 61 A N 1.215 124.000 122.820 -0.058 0.000 1.902 61 A HA -0.150 4.213 4.320 0.071 0.000 0.217 61 A C 2.115 179.682 177.584 -0.028 0.000 1.181 61 A CA 2.113 54.132 52.037 -0.031 0.000 0.623 61 A CB -0.770 18.226 19.000 -0.007 0.000 0.818 61 A HN 0.515 nan 8.150 nan 0.000 0.443 62 D N -0.503 119.887 120.400 -0.018 0.000 2.183 62 D HA -0.049 4.634 4.640 0.071 0.000 0.203 62 D C 1.721 178.023 176.300 0.004 0.000 0.969 62 D CA 0.911 54.926 54.000 0.025 0.000 0.842 62 D CB -0.185 40.669 40.800 0.090 0.000 0.957 62 D HN 0.484 nan 8.370 nan 0.000 0.484 63 I N 0.220 120.765 120.570 -0.042 0.000 2.127 63 I HA -0.261 3.951 4.170 0.071 0.000 0.241 63 I C 2.269 178.302 176.117 -0.141 0.000 1.075 63 I CA 0.922 62.171 61.300 -0.084 0.000 1.334 63 I CB -0.231 37.699 38.000 -0.117 0.000 1.040 63 I HN 0.102 nan 8.210 nan 0.000 0.405 64 I N 0.064 120.568 120.570 -0.110 0.000 2.252 64 I HA -0.281 3.931 4.170 0.071 0.000 0.245 64 I C 2.802 178.858 176.117 -0.102 0.000 1.102 64 I CA 1.102 62.342 61.300 -0.101 0.000 1.385 64 I CB -0.460 37.505 38.000 -0.059 0.000 1.064 64 I HN 0.218 nan 8.210 nan 0.000 0.414 65 R N 1.160 121.611 120.500 -0.081 0.000 2.083 65 R HA -0.252 4.131 4.340 0.071 0.000 0.237 65 R C 2.465 178.688 176.300 -0.129 0.000 1.137 65 R CA 1.895 57.952 56.100 -0.073 0.000 0.951 65 R CB -0.212 30.065 30.300 -0.038 0.000 0.851 65 R HN 0.114 nan 8.270 nan 0.000 0.434 66 R N 0.893 121.265 120.500 -0.213 0.000 2.092 66 R HA -0.012 4.371 4.340 0.071 0.000 0.231 66 R C 2.170 178.284 176.300 -0.310 0.000 1.119 66 R CA 1.466 57.348 56.100 -0.363 0.000 0.970 66 R CB -0.601 29.276 30.300 -0.705 0.000 0.864 66 R HN 0.351 nan 8.270 nan 0.000 0.440 67 I N 0.743 121.077 120.570 -0.393 0.000 2.127 67 I HA -0.334 3.879 4.170 0.071 0.000 0.241 67 I C 1.639 177.689 176.117 -0.113 0.000 1.075 67 I CA 1.560 62.543 61.300 -0.529 0.000 1.334 67 I CB -0.420 37.284 38.000 -0.493 0.000 1.040 67 I HN 0.246 nan 8.210 nan 0.000 0.405 68 N N 0.021 118.673 118.700 -0.079 0.000 2.188 68 N HA -0.157 4.626 4.740 0.071 0.000 0.184 68 N C 1.996 177.511 175.510 0.008 0.000 1.018 68 N CA 1.417 54.463 53.050 -0.008 0.000 0.858 68 N CB -0.357 38.122 38.487 -0.013 0.000 0.989 68 N HN 0.198 nan 8.380 nan 0.000 0.426 69 S N 0.004 115.691 115.700 -0.021 0.000 2.383 69 S HA -0.029 4.483 4.470 0.071 0.000 0.227 69 S C 1.962 176.572 174.600 0.017 0.000 1.026 69 S CA 1.387 59.579 58.200 -0.013 0.000 0.981 69 S CB -0.536 62.637 63.200 -0.044 0.000 0.818 69 S HN 0.466 nan 8.310 nan 0.000 0.472 70 G N 1.359 110.193 108.800 0.057 0.000 2.418 70 G HA2 -0.110 3.892 3.960 0.071 0.000 0.217 70 G HA3 -0.110 3.892 3.960 0.071 0.000 0.217 70 G C 1.378 176.336 174.900 0.097 0.000 1.158 70 G CA 0.765 45.933 45.100 0.114 0.000 0.771 70 G HN 0.514 nan 8.290 nan 0.000 0.545 71 L N 0.572 121.874 121.223 0.132 0.000 2.141 71 L HA 0.022 4.405 4.340 0.071 0.000 0.209 71 L C 3.359 180.255 176.870 0.044 0.000 1.094 71 L CA 0.746 55.639 54.840 0.089 0.000 0.763 71 L CB -0.281 41.847 42.059 0.115 0.000 0.908 71 L HN 0.302 nan 8.230 nan 0.000 0.437 72 A N 0.148 122.989 122.820 0.035 0.000 1.877 72 A HA -0.182 4.181 4.320 0.071 0.000 0.216 72 A C 2.514 180.105 177.584 0.012 0.000 1.186 72 A CA 1.785 53.834 52.037 0.020 0.000 0.620 72 A CB -0.680 18.328 19.000 0.014 0.000 0.822 72 A HN 0.387 nan 8.150 nan 0.000 0.443 73 A N -1.139 121.687 122.820 0.011 0.000 1.969 73 A HA 0.016 4.378 4.320 0.071 0.000 0.218 73 A C 1.025 178.606 177.584 -0.004 0.000 1.169 73 A CA 1.563 53.602 52.037 0.002 0.000 0.635 73 A CB -0.208 18.792 19.000 -0.001 0.000 0.810 73 A HN 0.540 nan 8.150 nan 0.000 0.445 74 N N -1.844 116.853 118.700 -0.005 0.000 2.629 74 N HA 0.284 5.066 4.740 0.071 0.000 0.277 74 N C -2.961 172.540 175.510 -0.016 0.000 1.188 74 N CA -1.610 51.430 53.050 -0.018 0.000 0.835 74 N CB 1.417 39.881 38.487 -0.038 0.000 1.420 74 N HN -0.228 nan 8.380 nan 0.000 0.542 75 P HA 0.059 nan 4.420 nan 0.000 0.230 75 P C 0.242 177.534 177.300 -0.014 0.000 1.158 75 P CA 0.822 63.923 63.100 0.001 0.000 0.769 75 P CB 0.320 32.022 31.700 0.003 0.000 0.807 76 N N -1.231 117.449 118.700 -0.033 0.000 2.280 76 N HA 0.025 4.807 4.740 0.071 0.000 0.192 76 N C 0.316 175.775 175.510 -0.085 0.000 1.109 76 N CA -0.016 53.006 53.050 -0.047 0.000 0.855 76 N CB 0.249 38.713 38.487 -0.038 0.000 0.974 76 N HN 0.058 nan 8.380 nan 0.000 0.482 77 V N 1.539 121.378 119.914 -0.125 0.000 2.763 77 V HA -0.026 4.136 4.120 0.071 0.000 0.306 77 V C 0.047 175.934 176.094 -0.344 0.000 1.059 77 V CA -0.105 62.050 62.300 -0.240 0.000 1.138 77 V CB 0.337 31.970 31.823 -0.316 0.000 0.940 77 V HN 0.232 nan 8.190 nan 0.000 0.489 78 c N 6.288 124.692 118.600 -0.327 0.000 2.391 78 c HA 0.682 5.295 4.570 0.071 0.000 0.339 78 c C -0.657 173.189 174.090 -0.406 0.000 1.205 78 c CA -0.818 55.346 56.329 -0.276 0.000 1.937 78 c CB 0.682 43.124 42.510 -0.112 0.000 2.341 78 c HN 0.819 nan 8.230 nan 0.000 0.516 79 Y N 1.734 122.058 120.300 0.041 0.000 2.485 79 Y HA 0.671 5.256 4.550 0.058 0.000 0.345 79 Y C 0.170 176.097 175.900 0.045 0.000 0.998 79 Y CA -1.122 57.014 58.100 0.060 0.000 1.059 79 Y CB 0.831 39.320 38.460 0.049 0.000 1.234 79 Y HN 0.327 nan 8.280 nan 0.000 0.461 80 I N 4.381 125.091 120.570 0.234 0.000 2.378 80 I HA 0.323 4.536 4.170 0.071 0.000 0.291 80 I C -0.646 175.563 176.117 0.152 0.000 0.992 80 I CA -0.836 60.563 61.300 0.165 0.000 1.154 80 I CB 1.309 39.370 38.000 0.102 0.000 1.315 80 I HN 0.482 nan 8.210 nan 0.000 0.448 81 L N 6.362 127.660 121.223 0.124 0.000 2.275 81 L HA 0.445 4.828 4.340 0.071 0.000 0.288 81 L C -0.051 176.814 176.870 -0.008 0.000 1.046 81 L CA -0.515 54.343 54.840 0.030 0.000 0.805 81 L CB 0.878 42.923 42.059 -0.022 0.000 1.193 81 L HN 0.521 nan 8.230 nan 0.000 0.426 82 Q N 2.245 121.956 119.800 -0.148 0.000 2.333 82 Q HA 0.702 5.085 4.340 0.071 0.000 0.267 82 Q C -0.274 175.566 176.000 -0.267 0.000 1.012 82 Q CA -0.635 54.934 55.803 -0.389 0.000 0.824 82 Q CB 2.797 30.871 28.738 -1.105 0.000 1.290 82 Q HN 0.785 nan 8.270 nan 0.000 0.449 83 G N 1.441 110.253 108.800 0.021 0.000 2.701 83 G HA2 0.452 4.455 3.960 0.071 0.000 0.300 83 G HA3 0.452 4.455 3.960 0.071 0.000 0.300 83 G C -2.269 172.906 174.900 0.458 0.000 1.410 83 G CA -0.324 44.911 45.100 0.225 0.000 1.014 83 G HN 0.440 nan 8.290 nan 0.000 0.509 84 Y N 2.842 123.320 120.300 0.298 0.000 2.350 84 Y HA 0.612 5.198 4.550 0.060 0.000 0.338 84 Y C 0.715 176.666 175.900 0.084 0.000 0.961 84 Y CA 0.034 58.186 58.100 0.087 0.000 1.100 84 Y CB 1.738 40.154 38.460 -0.074 0.000 1.179 84 Y HN 1.155 nan 8.280 nan 0.000 0.454 85 S N 2.913 118.384 115.700 -0.382 0.000 4.116 85 S HA -0.429 4.084 4.470 0.071 0.000 0.623 85 S C 1.502 176.044 174.600 -0.096 0.000 1.933 85 S CA 2.057 60.064 58.200 -0.321 0.000 4.224 85 S CB -1.367 61.401 63.200 -0.720 0.000 0.208 85 S HN 1.009 nan 8.310 nan 0.000 0.527 86 Q N 1.124 120.888 119.800 -0.059 0.000 2.152 86 Q HA -0.017 4.365 4.340 0.071 0.000 0.206 86 Q C 2.090 178.126 176.000 0.059 0.000 0.985 86 Q CA 2.955 58.779 55.803 0.035 0.000 0.863 86 Q CB -1.189 27.537 28.738 -0.021 0.000 0.904 86 Q HN 0.781 nan 8.270 nan 0.000 0.422 87 G N -0.574 108.272 108.800 0.077 0.000 2.443 87 G HA2 -0.139 3.864 3.960 0.071 0.000 0.219 87 G HA3 -0.139 3.864 3.960 0.071 0.000 0.219 87 G C 1.409 176.316 174.900 0.012 0.000 1.131 87 G CA 0.715 45.852 45.100 0.061 0.000 0.775 87 G HN 0.514 nan 8.290 nan 0.000 0.547 88 A N 1.262 124.096 122.820 0.023 0.000 1.898 88 A HA 0.323 4.686 4.320 0.071 0.000 0.216 88 A C 2.823 180.378 177.584 -0.049 0.000 1.181 88 A CA 2.062 54.094 52.037 -0.008 0.000 0.620 88 A CB -0.808 18.190 19.000 -0.004 0.000 0.819 88 A HN 0.701 nan 8.150 nan 0.000 0.442 89 A N 0.068 122.867 122.820 -0.037 0.000 1.883 89 A HA 0.087 4.449 4.320 0.071 0.000 0.217 89 A C 2.526 180.067 177.584 -0.071 0.000 1.186 89 A CA 2.355 54.364 52.037 -0.047 0.000 0.624 89 A CB -1.132 17.864 19.000 -0.007 0.000 0.822 89 A HN 1.122 nan 8.150 nan 0.000 0.444 90 A N -1.163 121.606 122.820 -0.085 0.000 1.940 90 A HA -0.105 4.258 4.320 0.071 0.000 0.219 90 A C 2.306 179.797 177.584 -0.155 0.000 1.176 90 A CA 2.382 54.333 52.037 -0.143 0.000 0.631 90 A CB -1.251 17.585 19.000 -0.272 0.000 0.814 90 A HN 0.456 nan 8.150 nan 0.000 0.446 91 T N -0.476 113.991 114.554 -0.146 0.000 2.737 91 T HA -0.097 4.296 4.350 0.071 0.000 0.265 91 T C 1.893 176.465 174.700 -0.213 0.000 1.038 91 T CA 1.469 63.467 62.100 -0.171 0.000 1.144 91 T CB -0.430 68.356 68.868 -0.137 0.000 0.866 91 T HN 0.153 nan 8.240 nan 0.000 0.434 92 V N 1.426 121.233 119.914 -0.178 0.000 2.287 92 V HA -0.163 3.999 4.120 0.071 0.000 0.248 92 V C 2.678 178.659 176.094 -0.187 0.000 1.053 92 V CA 1.440 63.624 62.300 -0.193 0.000 1.027 92 V CB -0.718 31.022 31.823 -0.139 0.000 0.646 92 V HN 0.317 nan 8.190 nan 0.000 0.447 93 V N 0.224 120.055 119.914 -0.139 0.000 2.407 93 V HA -0.244 3.918 4.120 0.071 0.000 0.248 93 V C 2.683 178.703 176.094 -0.123 0.000 1.055 93 V CA 1.841 64.077 62.300 -0.107 0.000 1.049 93 V CB -1.167 30.613 31.823 -0.071 0.000 0.662 93 V HN 0.565 nan 8.190 nan 0.000 0.455 94 A N 0.155 122.881 122.820 -0.157 0.000 1.908 94 A HA -0.173 4.189 4.320 0.071 0.000 0.218 94 A C 2.203 179.661 177.584 -0.209 0.000 1.181 94 A CA 1.882 53.822 52.037 -0.161 0.000 0.627 94 A CB -0.537 18.356 19.000 -0.178 0.000 0.818 94 A HN 0.519 nan 8.150 nan 0.000 0.445 95 L N -1.005 119.985 121.223 -0.388 0.000 2.046 95 L HA -0.278 4.104 4.340 0.071 0.000 0.208 95 L C 2.879 179.620 176.870 -0.215 0.000 1.077 95 L CA 1.765 56.206 54.840 -0.664 0.000 0.747 95 L CB -0.903 40.450 42.059 -1.175 0.000 0.896 95 L HN 0.494 nan 8.230 nan 0.000 0.432 96 Q N -0.152 119.562 119.800 -0.144 0.000 2.061 96 Q HA -0.263 4.120 4.340 0.071 0.000 0.204 96 Q C 2.287 178.303 176.000 0.026 0.000 0.984 96 Q CA 1.655 57.445 55.803 -0.022 0.000 0.846 96 Q CB -0.167 28.548 28.738 -0.039 0.000 0.902 96 Q HN 0.577 nan 8.270 nan 0.000 0.421 97 Q N 0.145 119.945 119.800 -0.000 0.000 2.123 97 Q HA -0.072 4.311 4.340 0.071 0.000 0.199 97 Q C 2.118 178.158 176.000 0.065 0.000 0.966 97 Q CA 0.785 56.601 55.803 0.021 0.000 0.845 97 Q CB 0.041 28.777 28.738 -0.003 0.000 0.907 97 Q HN 0.387 nan 8.270 nan 0.000 0.439 98 L N -0.257 121.033 121.223 0.111 0.000 2.141 98 L HA -0.054 4.329 4.340 0.071 0.000 0.209 98 L C 1.212 178.228 176.870 0.244 0.000 1.094 98 L CA 0.662 55.627 54.840 0.208 0.000 0.763 98 L CB -0.727 41.539 42.059 0.346 0.000 0.908 98 L HN 0.370 nan 8.230 nan 0.000 0.437 99 G N -0.053 108.909 108.800 0.270 0.000 2.741 99 G HA2 -0.296 3.706 3.960 0.071 0.000 0.222 99 G HA3 -0.296 3.706 3.960 0.071 0.000 0.222 99 G C 0.304 175.242 174.900 0.063 0.000 1.364 99 G CA -0.071 45.123 45.100 0.157 0.000 0.866 99 G HN 0.254 nan 8.290 nan 0.000 0.555 100 T N -2.758 111.578 114.554 -0.364 0.000 3.296 100 T HA 0.672 5.065 4.350 0.071 0.000 0.285 100 T C 0.372 174.262 174.700 -1.350 0.000 1.014 100 T CA 1.023 62.373 62.100 -1.249 0.000 0.920 100 T CB -0.288 68.076 68.868 -0.840 0.000 1.143 100 T HN 2.178 nan 8.240 nan 0.000 0.522 101 S N -0.729 114.580 115.700 -0.651 0.000 2.579 101 S HA 0.879 5.392 4.470 0.071 0.000 0.272 101 S C 0.034 174.608 174.600 -0.044 0.000 1.141 101 S CA -0.314 57.702 58.200 -0.306 0.000 0.843 101 S CB 1.586 64.668 63.200 -0.197 0.000 1.122 101 S HN 1.599 nan 8.310 nan 0.000 0.468 102 G N 0.432 109.262 108.800 0.049 0.000 2.603 102 G HA2 0.432 4.435 3.960 0.071 0.000 0.686 102 G HA3 0.432 4.435 3.960 0.071 0.000 0.686 102 G C 0.639 175.617 174.900 0.130 0.000 1.286 102 G CA -0.185 44.962 45.100 0.079 0.000 0.871 102 G HN 1.840 nan 8.290 nan 0.000 0.568 103 A N -0.359 122.520 122.820 0.097 0.000 1.902 103 A HA 0.305 4.668 4.320 0.071 0.000 0.217 103 A C 2.942 180.601 177.584 0.125 0.000 1.181 103 A CA 3.598 55.691 52.037 0.093 0.000 0.623 103 A CB -0.955 18.087 19.000 0.071 0.000 0.818 103 A HN 2.467 nan 8.150 nan 0.000 0.443 104 A N -1.073 121.835 122.820 0.147 0.000 1.873 104 A HA -0.006 4.356 4.320 0.071 0.000 0.215 104 A C 2.057 179.777 177.584 0.227 0.000 1.186 104 A CA 1.562 53.703 52.037 0.173 0.000 0.616 104 A CB -0.791 18.299 19.000 0.149 0.000 0.823 104 A HN 0.717 nan 8.150 nan 0.000 0.442 105 F N 1.711 121.714 119.950 0.090 0.000 2.091 105 F HA -0.257 4.319 4.527 0.082 0.000 0.299 105 F C 1.964 177.701 175.800 -0.105 0.000 1.103 105 F CA 2.261 60.232 58.000 -0.048 0.000 1.228 105 F CB -0.337 38.551 39.000 -0.188 0.000 0.984 105 F HN 0.213 nan 8.300 nan 0.000 0.477 106 N N 0.714 119.392 118.700 -0.037 0.000 2.166 106 N HA -0.136 4.647 4.740 0.071 0.000 0.186 106 N C 1.935 177.369 175.510 -0.127 0.000 1.019 106 N CA 1.461 54.429 53.050 -0.137 0.000 0.856 106 N CB -0.818 37.679 38.487 0.016 0.000 0.993 106 N HN 0.457 nan 8.380 nan 0.000 0.426 107 A N 0.433 123.258 122.820 0.008 0.000 2.014 107 A HA 0.027 4.390 4.320 0.071 0.000 0.218 107 A C 0.848 178.514 177.584 0.137 0.000 1.163 107 A CA 0.380 52.470 52.037 0.088 0.000 0.652 107 A CB -0.156 18.991 19.000 0.246 0.000 0.808 107 A HN 0.050 nan 8.150 nan 0.000 0.449 108 V N 2.039 122.030 119.914 0.128 0.000 2.387 108 V HA 0.075 4.238 4.120 0.071 0.000 0.260 108 V C 0.754 176.850 176.094 0.002 0.000 1.054 108 V CA -0.137 62.272 62.300 0.181 0.000 0.967 108 V CB 0.769 32.800 31.823 0.348 0.000 1.036 108 V HN 0.343 nan 8.190 nan 0.000 0.481 109 K N 3.346 123.749 120.400 0.006 0.000 2.314 109 K HA 0.254 4.617 4.320 0.071 0.000 0.198 109 K C 0.823 177.380 176.600 -0.071 0.000 1.045 109 K CA 0.583 56.815 56.287 -0.091 0.000 0.988 109 K CB 0.635 33.057 32.500 -0.130 0.000 0.783 109 K HN 0.758 nan 8.250 nan 0.000 0.484 110 G N -0.056 108.773 108.800 0.049 0.000 2.720 110 G HA2 0.463 4.466 3.960 0.071 0.000 0.295 110 G HA3 0.463 4.466 3.960 0.071 0.000 0.295 110 G C -1.657 173.467 174.900 0.375 0.000 1.437 110 G CA -0.515 44.694 45.100 0.181 0.000 0.886 110 G HN -0.144 nan 8.290 nan 0.000 0.509 111 V N 1.271 121.490 119.914 0.508 0.000 2.483 111 V HA 0.605 4.767 4.120 0.071 0.000 0.297 111 V C -1.280 174.962 176.094 0.248 0.000 1.027 111 V CA -0.663 61.818 62.300 0.302 0.000 0.855 111 V CB 1.476 33.390 31.823 0.152 0.000 0.995 111 V HN 0.701 nan 8.190 nan 0.000 0.424 112 F N 6.547 126.505 119.950 0.013 0.000 2.427 112 F HA 0.761 5.193 4.527 -0.157 0.000 0.348 112 F C -0.868 174.893 175.800 -0.065 0.000 1.125 112 F CA -0.541 57.370 58.000 -0.148 0.000 0.989 112 F CB 1.014 39.971 39.000 -0.072 0.000 1.165 112 F HN 0.314 nan 8.300 nan 0.000 0.442 113 L N 7.532 128.400 121.223 -0.591 0.000 2.346 113 L HA 0.672 5.054 4.340 0.071 0.000 0.274 113 L C -0.688 175.860 176.870 -0.537 0.000 1.007 113 L CA -1.139 53.490 54.840 -0.351 0.000 0.818 113 L CB 2.112 44.053 42.059 -0.197 0.000 1.284 113 L HN 0.564 nan 8.230 nan 0.000 0.424 114 I N -1.322 119.061 120.570 -0.311 0.000 2.582 114 I HA 0.753 4.965 4.170 0.071 0.000 0.292 114 I C 0.662 176.578 176.117 -0.335 0.000 1.066 114 I CA -0.863 60.094 61.300 -0.572 0.000 1.053 114 I CB 1.990 39.446 38.000 -0.908 0.000 1.241 114 I HN 0.705 nan 8.210 nan 0.000 0.421 115 G N 3.465 112.073 108.800 -0.321 0.000 2.350 115 G HA2 -0.308 3.695 3.960 0.071 0.000 0.298 115 G HA3 -0.308 3.695 3.960 0.071 0.000 0.298 115 G C -0.339 174.642 174.900 0.134 0.000 1.037 115 G CA 0.314 45.516 45.100 0.169 0.000 1.074 115 G HN 0.979 nan 8.290 nan 0.000 0.511 116 N N 0.500 119.225 118.700 0.041 0.000 2.401 116 N HA 0.422 5.205 4.740 0.071 0.000 0.255 116 N C -0.543 174.980 175.510 0.022 0.000 1.110 116 N CA -2.425 50.641 53.050 0.026 0.000 0.949 116 N CB 1.271 39.778 38.487 0.034 0.000 1.110 116 N HN 0.059 nan 8.380 nan 0.000 0.490 117 P HA -0.040 nan 4.420 nan 0.000 0.222 117 P C -0.233 177.026 177.300 -0.067 0.000 1.147 117 P CA 1.091 64.157 63.100 -0.056 0.000 0.790 117 P CB 0.323 31.986 31.700 -0.061 0.000 0.780 118 D N -2.426 117.939 120.400 -0.058 0.000 2.358 118 D HA 0.003 4.686 4.640 0.071 0.000 0.224 118 D C 0.272 176.553 176.300 -0.030 0.000 1.123 118 D CA -0.046 53.903 54.000 -0.085 0.000 0.833 118 D CB -1.084 39.649 40.800 -0.111 0.000 0.946 118 D HN 0.286 nan 8.370 nan 0.000 0.505 119 H N 1.554 120.577 119.070 -0.079 0.000 3.094 119 H HA 0.030 4.625 4.556 0.064 0.000 0.320 119 H C 0.074 175.372 175.328 -0.049 0.000 1.000 119 H CA 0.511 56.525 56.048 -0.055 0.000 1.413 119 H CB 0.468 30.208 29.762 -0.037 0.000 1.405 119 H HN -0.243 nan 8.280 nan 0.000 0.586 120 K N 3.443 123.650 120.400 -0.321 0.000 2.323 120 K HA 0.270 4.633 4.320 0.071 0.000 0.259 120 K C -0.745 175.738 176.600 -0.195 0.000 0.947 120 K CA -0.744 55.437 56.287 -0.176 0.000 0.819 120 K CB 1.489 33.912 32.500 -0.128 0.000 1.109 120 K HN 0.542 nan 8.250 nan 0.000 0.429 121 S N 3.220 118.884 115.700 -0.060 0.000 2.575 121 S HA 0.302 4.815 4.470 0.071 0.000 0.295 121 S C 1.067 175.646 174.600 -0.035 0.000 1.267 121 S CA 1.580 59.769 58.200 -0.018 0.000 1.074 121 S CB -0.514 62.696 63.200 0.017 0.000 0.829 121 S HN 1.066 nan 8.310 nan 0.000 0.497 122 G N 3.632 112.417 108.800 -0.025 0.000 2.213 122 G HA2 -0.198 3.804 3.960 0.071 0.000 0.236 122 G HA3 -0.198 3.804 3.960 0.071 0.000 0.236 122 G C 0.099 174.985 174.900 -0.023 0.000 0.991 122 G CA 0.022 45.116 45.100 -0.011 0.000 0.629 122 G HN 0.742 nan 8.290 nan 0.000 0.517 123 L N 2.046 123.232 121.223 -0.062 0.000 2.453 123 L HA 0.284 4.666 4.340 0.071 0.000 0.272 123 L C 2.204 179.059 176.870 -0.026 0.000 1.182 123 L CA 0.610 55.421 54.840 -0.050 0.000 0.858 123 L CB 0.841 42.849 42.059 -0.085 0.000 1.120 123 L HN 0.385 nan 8.230 nan 0.000 0.474 124 T N -3.245 111.311 114.554 0.004 0.000 3.160 124 T HA -0.084 4.309 4.350 0.071 0.000 0.257 124 T C 1.452 176.170 174.700 0.029 0.000 1.147 124 T CA 0.494 62.607 62.100 0.022 0.000 1.064 124 T CB -0.553 68.334 68.868 0.033 0.000 0.949 124 T HN 0.872 nan 8.240 nan 0.000 0.526 125 C N 0.440 119.750 119.300 0.017 0.000 2.522 125 C HA 0.250 4.753 4.460 0.071 0.000 0.271 125 C C 0.630 175.614 174.990 -0.011 0.000 1.425 125 C CA -1.531 57.495 59.018 0.014 0.000 1.751 125 C CB -1.706 26.042 27.740 0.013 0.000 1.775 125 C HN 0.290 nan 8.230 nan 0.000 0.557 126 N N 1.995 120.689 118.700 -0.010 0.000 2.430 126 N HA 0.492 5.275 4.740 0.071 0.000 0.265 126 N C -0.232 175.327 175.510 0.081 0.000 1.100 126 N CA 0.253 53.323 53.050 0.034 0.000 0.961 126 N CB 1.585 40.078 38.487 0.010 0.000 1.075 126 N HN 0.603 nan 8.380 nan 0.000 0.478 127 V N -1.271 118.698 119.914 0.092 0.000 3.102 127 V HA 0.685 4.848 4.120 0.071 0.000 0.312 127 V C -0.226 175.939 176.094 0.118 0.000 1.135 127 V CA -1.184 61.174 62.300 0.096 0.000 1.022 127 V CB 1.944 33.812 31.823 0.075 0.000 1.056 127 V HN 0.561 nan 8.190 nan 0.000 0.436 128 D N 0.849 121.321 120.400 0.121 0.000 2.478 128 D HA 0.354 5.037 4.640 0.071 0.000 0.269 128 D C 1.013 177.392 176.300 0.132 0.000 1.232 128 D CA -0.001 54.079 54.000 0.133 0.000 1.059 128 D CB 0.787 41.672 40.800 0.142 0.000 1.104 128 D HN 0.406 nan 8.370 nan 0.000 0.566 129 S N -1.114 114.668 115.700 0.137 0.000 2.507 129 S HA -0.059 4.454 4.470 0.071 0.000 0.235 129 S C 0.849 175.512 174.600 0.105 0.000 0.988 129 S CA 0.268 58.550 58.200 0.137 0.000 0.944 129 S CB -0.465 62.793 63.200 0.097 0.000 0.762 129 S HN 0.410 nan 8.310 nan 0.000 0.526 130 N N 0.427 119.178 118.700 0.084 0.000 2.230 130 N HA 0.170 4.953 4.740 0.071 0.000 0.202 130 N C 1.162 176.716 175.510 0.074 0.000 1.119 130 N CA 0.662 53.752 53.050 0.067 0.000 0.851 130 N CB 0.780 39.292 38.487 0.041 0.000 0.990 130 N HN 0.455 nan 8.380 nan 0.000 0.497 131 G N -0.026 108.828 108.800 0.090 0.000 2.159 131 G HA2 -0.233 3.769 3.960 0.071 0.000 0.256 131 G HA3 -0.233 3.769 3.960 0.071 0.000 0.256 131 G C 0.541 175.487 174.900 0.076 0.000 0.977 131 G CA 0.294 45.447 45.100 0.088 0.000 0.652 131 G HN 0.597 nan 8.290 nan 0.000 0.531 132 G N -1.163 107.681 108.800 0.073 0.000 2.531 132 G HA2 0.618 4.621 3.960 0.071 0.000 0.281 132 G HA3 0.618 4.621 3.960 0.071 0.000 0.281 132 G C 0.953 175.902 174.900 0.082 0.000 1.382 132 G CA 0.957 46.098 45.100 0.068 0.000 1.045 132 G HN 1.168 nan 8.290 nan 0.000 0.533 133 T N -3.291 111.311 114.554 0.081 0.000 3.174 133 T HA 0.115 4.508 4.350 0.071 0.000 0.269 133 T C 1.763 176.535 174.700 0.120 0.000 1.017 133 T CA 0.780 62.937 62.100 0.095 0.000 0.899 133 T CB -0.084 68.831 68.868 0.077 0.000 1.077 133 T HN 0.586 nan 8.240 nan 0.000 0.552 134 T N -0.306 114.330 114.554 0.137 0.000 3.007 134 T HA -0.085 4.308 4.350 0.071 0.000 0.270 134 T C 1.608 176.461 174.700 0.255 0.000 1.107 134 T CA 1.353 63.571 62.100 0.196 0.000 1.118 134 T CB -0.803 68.185 68.868 0.201 0.000 0.889 134 T HN 0.562 nan 8.240 nan 0.000 0.506 135 T N -1.877 112.800 114.554 0.205 0.000 3.252 135 T HA 0.388 4.781 4.350 0.071 0.000 0.286 135 T C 1.358 176.200 174.700 0.238 0.000 1.013 135 T CA -0.599 61.605 62.100 0.174 0.000 0.914 135 T CB 0.239 69.160 68.868 0.088 0.000 1.131 135 T HN 0.356 nan 8.240 nan 0.000 0.529 136 R N 1.799 122.416 120.500 0.194 0.000 2.090 136 R HA 0.115 4.498 4.340 0.071 0.000 0.228 136 R C 0.417 176.803 176.300 0.142 0.000 1.110 136 R CA 1.008 57.209 56.100 0.168 0.000 0.973 136 R CB 0.033 30.394 30.300 0.102 0.000 0.869 136 R HN 0.194 nan 8.270 nan 0.000 0.440 137 N N 0.682 119.458 118.700 0.126 0.000 2.839 137 N HA 0.113 4.896 4.740 0.071 0.000 0.314 137 N C -1.437 174.124 175.510 0.085 0.000 1.449 137 N CA 0.046 53.147 53.050 0.085 0.000 1.050 137 N CB 1.445 39.972 38.487 0.066 0.000 1.364 137 N HN -0.009 nan 8.380 nan 0.000 0.512 138 V N 0.276 120.268 119.914 0.131 0.000 2.971 138 V HA 0.404 4.566 4.120 0.071 0.000 0.309 138 V C -1.281 174.924 176.094 0.184 0.000 1.130 138 V CA -0.888 61.473 62.300 0.102 0.000 0.964 138 V CB 2.593 34.439 31.823 0.039 0.000 1.029 138 V HN 0.167 nan 8.190 nan 0.000 0.427 139 N N 3.006 121.766 118.700 0.101 0.000 2.509 139 N HA 0.513 5.296 4.740 0.071 0.000 0.287 139 N C 0.149 175.711 175.510 0.087 0.000 1.121 139 N CA 0.271 53.382 53.050 0.102 0.000 0.977 139 N CB 1.971 40.482 38.487 0.040 0.000 1.167 139 N HN 0.944 nan 8.380 nan 0.000 0.476 140 G N 0.006 108.861 108.800 0.092 0.000 2.588 140 G HA2 0.259 4.261 3.960 0.071 0.000 0.281 140 G HA3 0.259 4.261 3.960 0.071 0.000 0.281 140 G C 1.043 175.926 174.900 -0.027 0.000 1.236 140 G CA -0.486 44.625 45.100 0.019 0.000 0.969 140 G HN 0.528 nan 8.290 nan 0.000 0.504 141 L N -0.567 120.610 121.223 -0.077 0.000 2.291 141 L HA 0.001 4.384 4.340 0.071 0.000 0.214 141 L C 2.396 179.232 176.870 -0.058 0.000 1.120 141 L CA 0.938 55.723 54.840 -0.090 0.000 0.799 141 L CB 0.195 42.117 42.059 -0.228 0.000 0.925 141 L HN 0.470 nan 8.230 nan 0.000 0.446 142 S N -2.487 113.104 115.700 -0.182 0.000 2.526 142 S HA 0.006 4.518 4.470 0.071 0.000 0.220 142 S C 1.520 175.704 174.600 -0.694 0.000 1.017 142 S CA 0.086 57.950 58.200 -0.560 0.000 0.930 142 S CB 0.829 63.752 63.200 -0.462 0.000 0.856 142 S HN 0.201 nan 8.310 nan 0.000 0.497 143 V N 2.655 122.383 119.914 -0.311 0.000 2.392 143 V HA -0.201 3.962 4.120 0.071 0.000 0.249 143 V C 2.406 178.382 176.094 -0.198 0.000 1.059 143 V CA 2.032 64.197 62.300 -0.225 0.000 1.051 143 V CB -0.803 30.955 31.823 -0.107 0.000 0.658 143 V HN 0.515 nan 8.190 nan 0.000 0.455 144 A N -0.334 122.406 122.820 -0.133 0.000 1.978 144 A HA -0.215 4.148 4.320 0.071 0.000 0.220 144 A C 1.997 179.597 177.584 0.026 0.000 1.170 144 A CA 2.283 54.310 52.037 -0.017 0.000 0.636 144 A CB -0.643 18.396 19.000 0.065 0.000 0.810 144 A HN 0.986 nan 8.150 nan 0.000 0.448 145 Y N -3.140 117.157 120.300 -0.004 0.000 2.535 145 Y HA 0.404 5.000 4.550 0.076 0.000 0.266 145 Y C 1.875 177.771 175.900 -0.007 0.000 1.088 145 Y CA 0.631 58.728 58.100 -0.005 0.000 1.285 145 Y CB -0.116 38.340 38.460 -0.007 0.000 1.166 145 Y HN 0.259 nan 8.280 nan 0.000 0.525 146 Q N 1.271 120.841 119.800 -0.383 0.000 2.352 146 Q HA 0.397 4.780 4.340 0.071 0.000 0.212 146 Q C 0.877 176.794 176.000 -0.138 0.000 0.888 146 Q CA 0.502 56.176 55.803 -0.215 0.000 0.934 146 Q CB 0.534 29.066 28.738 -0.343 0.000 1.093 146 Q HN 0.670 nan 8.270 nan 0.000 0.523 147 G N 0.626 109.341 108.800 -0.141 0.000 2.725 147 G HA2 -0.248 3.755 3.960 0.071 0.000 0.220 147 G HA3 -0.248 3.755 3.960 0.071 0.000 0.220 147 G C -0.354 174.485 174.900 -0.102 0.000 1.357 147 G CA -0.198 44.847 45.100 -0.091 0.000 0.866 147 G HN 0.623 nan 8.290 nan 0.000 0.548 148 S N -2.257 113.398 115.700 -0.075 0.000 2.745 148 S HA 0.763 5.276 4.470 0.071 0.000 0.306 148 S C 0.091 174.650 174.600 -0.069 0.000 1.137 148 S CA -0.093 58.061 58.200 -0.077 0.000 0.900 148 S CB 1.663 64.823 63.200 -0.067 0.000 1.176 148 S HN 1.842 nan 8.310 nan 0.000 0.520 149 V N 3.163 123.035 119.914 -0.070 0.000 2.539 149 V HA 0.166 4.329 4.120 0.071 0.000 0.300 149 V C -2.068 174.045 176.094 0.032 0.000 1.019 149 V CA -0.512 61.761 62.300 -0.046 0.000 1.160 149 V CB -0.493 31.317 31.823 -0.021 0.000 0.901 149 V HN 0.717 nan 8.190 nan 0.000 0.481 150 P HA 0.064 nan 4.420 nan 0.000 0.269 150 P C 0.977 178.399 177.300 0.203 0.000 1.209 150 P CA 0.130 63.331 63.100 0.167 0.000 0.776 150 P CB 0.620 32.496 31.700 0.293 0.000 0.876 151 S N 2.477 118.250 115.700 0.122 0.000 2.380 151 S HA -0.167 4.346 4.470 0.071 0.000 0.229 151 S C 2.061 176.731 174.600 0.118 0.000 1.043 151 S CA 2.099 60.356 58.200 0.094 0.000 1.038 151 S CB -1.268 61.961 63.200 0.049 0.000 0.872 151 S HN 0.692 nan 8.310 nan 0.000 0.456 152 G N -1.827 107.037 108.800 0.107 0.000 2.679 152 G HA2 -0.074 3.929 3.960 0.071 0.000 0.212 152 G HA3 -0.074 3.929 3.960 0.071 0.000 0.212 152 G C 0.765 175.727 174.900 0.103 0.000 1.137 152 G CA 0.206 45.325 45.100 0.032 0.000 0.787 152 G HN 0.650 nan 8.290 nan 0.000 0.534 153 W N -0.636 120.768 121.300 0.174 0.000 3.107 153 W HA 0.254 4.932 4.660 0.030 0.000 0.293 153 W C 2.048 178.642 176.519 0.124 0.000 1.239 153 W CA -0.358 57.111 57.345 0.208 0.000 1.653 153 W CB 0.212 29.772 29.460 0.166 0.000 1.068 153 W HN -0.042 nan 8.180 nan 0.000 0.615 154 V N 0.700 120.784 119.914 0.283 0.000 2.332 154 V HA -0.349 3.813 4.120 0.071 0.000 0.248 154 V C 2.396 178.588 176.094 0.163 0.000 1.055 154 V CA 2.492 64.901 62.300 0.182 0.000 1.038 154 V CB -1.223 30.666 31.823 0.112 0.000 0.651 154 V HN 0.312 nan 8.190 nan 0.000 0.450 155 S N 1.181 116.967 115.700 0.144 0.000 2.474 155 S HA -0.179 4.334 4.470 0.071 0.000 0.235 155 S C 1.460 176.146 174.600 0.142 0.000 0.997 155 S CA 1.279 59.549 58.200 0.116 0.000 0.949 155 S CB -0.374 62.872 63.200 0.077 0.000 0.766 155 S HN 0.872 nan 8.310 nan 0.000 0.517 156 K N 0.195 120.707 120.400 0.185 0.000 2.537 156 K HA 0.311 4.674 4.320 0.071 0.000 0.206 156 K C -0.631 176.216 176.600 0.412 0.000 1.041 156 K CA -0.437 55.988 56.287 0.231 0.000 1.090 156 K CB 0.565 33.119 32.500 0.091 0.000 0.833 156 K HN 0.049 nan 8.250 nan 0.000 0.493 157 T N 1.597 116.352 114.554 0.334 0.000 2.888 157 T HA 0.444 4.837 4.350 0.071 0.000 0.284 157 T C -1.430 173.300 174.700 0.050 0.000 1.017 157 T CA -0.656 61.582 62.100 0.230 0.000 1.022 157 T CB 1.645 70.604 68.868 0.152 0.000 1.013 157 T HN 0.165 nan 8.240 nan 0.000 0.465 158 L N 3.143 124.203 121.223 -0.272 0.000 2.372 158 L HA 0.533 4.916 4.340 0.071 0.000 0.273 158 L C -1.284 175.355 176.870 -0.385 0.000 0.989 158 L CA -0.517 54.089 54.840 -0.390 0.000 0.841 158 L CB 1.493 43.086 42.059 -0.777 0.000 1.225 158 L HN 0.486 nan 8.230 nan 0.000 0.414 159 D N 4.142 124.410 120.400 -0.219 0.000 2.460 159 D HA 0.318 5.000 4.640 0.071 0.000 0.232 159 D C -1.063 175.178 176.300 -0.098 0.000 1.079 159 D CA -0.117 53.776 54.000 -0.177 0.000 0.864 159 D CB 1.287 42.043 40.800 -0.074 0.000 1.048 159 D HN 0.236 nan 8.370 nan 0.000 0.523 160 V N 4.007 123.781 119.914 -0.233 0.000 2.406 160 V HA 0.258 4.420 4.120 0.071 0.000 0.272 160 V C 0.232 176.320 176.094 -0.009 0.000 1.043 160 V CA -0.779 61.456 62.300 -0.109 0.000 0.915 160 V CB 1.128 32.843 31.823 -0.179 0.000 0.988 160 V HN 0.705 nan 8.190 nan 0.000 0.466 161 c N 6.215 124.872 118.600 0.095 0.000 2.344 161 c HA 0.797 5.410 4.570 0.071 0.000 0.326 161 c C 0.722 174.915 174.090 0.170 0.000 1.201 161 c CA -0.712 55.671 56.329 0.091 0.000 1.410 161 c CB -0.144 42.217 42.510 -0.249 0.000 2.070 161 c HN 1.052 nan 8.230 nan 0.000 0.445 162 A N 5.127 128.112 122.820 0.275 0.000 2.488 162 A HA 0.331 4.694 4.320 0.071 0.000 0.249 162 A C -0.389 177.267 177.584 0.121 0.000 1.083 162 A CA -0.040 52.072 52.037 0.125 0.000 0.768 162 A CB -0.007 18.931 19.000 -0.103 0.000 1.017 162 A HN 1.097 nan 8.150 nan 0.000 0.496 163 Y N 2.091 122.401 120.300 0.017 0.000 2.805 163 Y HA 0.264 4.855 4.550 0.069 0.000 0.331 163 Y C 1.491 177.399 175.900 0.014 0.000 1.241 163 Y CA 1.570 59.678 58.100 0.014 0.000 1.546 163 Y CB 0.190 38.627 38.460 -0.038 0.000 1.248 163 Y HN 1.454 nan 8.280 nan 0.000 0.559 164 G N 3.788 112.477 108.800 -0.186 0.000 2.176 164 G HA2 -0.309 3.694 3.960 0.071 0.000 0.253 164 G HA3 -0.309 3.694 3.960 0.071 0.000 0.253 164 G C -0.097 174.814 174.900 0.019 0.000 0.979 164 G CA 0.074 45.149 45.100 -0.042 0.000 0.641 164 G HN 0.814 nan 8.290 nan 0.000 0.530 165 D N 1.113 121.532 120.400 0.031 0.000 2.382 165 D HA 0.412 5.095 4.640 0.071 0.000 0.259 165 D C 1.608 177.922 176.300 0.025 0.000 1.224 165 D CA 0.652 54.702 54.000 0.084 0.000 0.894 165 D CB 0.552 41.467 40.800 0.192 0.000 1.127 165 D HN 0.269 nan 8.370 nan 0.000 0.487 166 G N 2.711 111.511 108.800 0.000 0.000 2.776 166 G HA2 -0.065 3.938 3.960 0.071 0.000 0.209 166 G HA3 -0.065 3.938 3.960 0.071 0.000 0.209 166 G C 1.387 176.202 174.900 -0.141 0.000 1.145 166 G CA 0.167 45.241 45.100 -0.043 0.000 0.791 166 G HN 0.476 nan 8.290 nan 0.000 0.530 167 V N 0.416 120.222 119.914 -0.181 0.000 2.500 167 V HA -0.095 4.068 4.120 0.071 0.000 0.243 167 V C 2.809 178.828 176.094 -0.126 0.000 1.039 167 V CA 1.752 63.908 62.300 -0.241 0.000 1.053 167 V CB 0.017 31.569 31.823 -0.451 0.000 0.695 167 V HN 0.687 nan 8.190 nan 0.000 0.463 168 c N -1.975 116.574 118.600 -0.084 0.000 2.820 168 c HA 0.303 4.916 4.570 0.071 0.000 0.323 168 c C 1.085 175.033 174.090 -0.237 0.000 1.279 168 c CA 0.045 56.285 56.329 -0.150 0.000 1.790 168 c CB -0.248 42.141 42.510 -0.201 0.000 2.328 168 c HN 0.438 nan 8.230 nan 0.000 0.579 169 D N 2.213 122.520 120.400 -0.156 0.000 2.590 169 D HA 0.210 4.893 4.640 0.071 0.000 0.280 169 D C 1.365 177.602 176.300 -0.105 0.000 1.197 169 D CA 0.401 54.317 54.000 -0.141 0.000 0.967 169 D CB 0.611 41.335 40.800 -0.126 0.000 0.987 169 D HN 0.537 nan 8.370 nan 0.000 0.508 170 T N -1.306 113.208 114.554 -0.067 0.000 3.098 170 T HA 0.006 4.399 4.350 0.071 0.000 0.266 170 T C 1.775 176.423 174.700 -0.088 0.000 1.145 170 T CA 0.600 62.702 62.100 0.004 0.000 1.092 170 T CB 0.074 69.002 68.868 0.101 0.000 0.908 170 T HN 0.187 nan 8.240 nan 0.000 0.526 171 A N 1.268 123.925 122.820 -0.272 0.000 2.015 171 A HA 0.016 4.379 4.320 0.071 0.000 0.219 171 A C 1.670 178.870 177.584 -0.639 0.000 1.163 171 A CA 1.159 52.882 52.037 -0.524 0.000 0.646 171 A CB -0.537 17.987 19.000 -0.793 0.000 0.806 171 A HN 0.808 nan 8.150 nan 0.000 0.448 172 H N -2.473 116.520 119.070 -0.128 0.000 3.078 172 H HA 0.464 5.062 4.556 0.069 0.000 0.263 172 H C 0.587 175.874 175.328 -0.068 0.000 1.177 172 H CA 0.115 56.077 56.048 -0.144 0.000 1.128 172 H CB 0.883 30.423 29.762 -0.370 0.000 1.623 172 H HN 0.534 nan 8.280 nan 0.000 0.592 173 G N -0.135 108.694 108.800 0.049 0.000 2.559 173 G HA2 0.403 4.406 3.960 0.071 0.000 0.291 173 G HA3 0.403 4.406 3.960 0.071 0.000 0.291 173 G C -2.172 172.834 174.900 0.177 0.000 1.424 173 G CA -0.696 44.456 45.100 0.087 0.000 0.786 173 G HN 0.035 nan 8.290 nan 0.000 0.485 174 F N 0.951 120.874 119.950 -0.045 0.000 3.051 174 F HA 0.605 5.176 4.527 0.073 0.000 0.363 174 F C 0.382 176.145 175.800 -0.061 0.000 1.257 174 F CA 0.700 58.666 58.000 -0.056 0.000 1.126 174 F CB 1.267 40.239 39.000 -0.048 0.000 1.476 174 F HN 1.777 nan 8.300 nan 0.000 0.576 175 G N 4.086 112.684 108.800 -0.337 0.000 2.566 175 G HA2 -0.104 3.898 3.960 0.071 0.000 0.599 175 G HA3 -0.104 3.898 3.960 0.071 0.000 0.599 175 G C -0.948 173.821 174.900 -0.217 0.000 1.292 175 G CA -0.842 44.071 45.100 -0.313 0.000 0.922 175 G HN 0.662 nan 8.290 nan 0.000 0.514 176 I N 2.497 122.949 120.570 -0.198 0.000 2.587 176 I HA 0.231 4.443 4.170 0.071 0.000 0.284 176 I C 0.604 176.726 176.117 0.008 0.000 1.134 176 I CA 0.153 61.380 61.300 -0.121 0.000 1.410 176 I CB 0.135 38.134 38.000 -0.003 0.000 1.392 176 I HN 0.779 nan 8.210 nan 0.000 0.545 177 N N 5.086 123.833 118.700 0.079 0.000 3.157 177 N HA 0.449 5.232 4.740 0.071 0.000 0.291 177 N C 0.261 175.840 175.510 0.115 0.000 1.515 177 N CA -0.440 52.660 53.050 0.083 0.000 0.807 177 N CB 0.791 39.312 38.487 0.056 0.000 1.672 177 N HN 0.346 nan 8.380 nan 0.000 0.592 178 A N -0.519 122.345 122.820 0.072 0.000 1.908 178 A HA -0.177 4.185 4.320 0.071 0.000 0.218 178 A C 1.758 179.361 177.584 0.032 0.000 1.181 178 A CA 1.418 53.485 52.037 0.051 0.000 0.627 178 A CB -0.812 18.205 19.000 0.029 0.000 0.818 178 A HN 0.627 nan 8.150 nan 0.000 0.445 179 Q N -1.055 118.765 119.800 0.034 0.000 2.170 179 Q HA -0.202 4.181 4.340 0.071 0.000 0.203 179 Q C 1.830 177.808 176.000 -0.036 0.000 0.976 179 Q CA 1.836 57.628 55.803 -0.019 0.000 0.858 179 Q CB -0.516 28.228 28.738 0.011 0.000 0.907 179 Q HN 0.929 nan 8.270 nan 0.000 0.433 180 H N -0.165 118.913 119.070 0.012 0.000 2.489 180 H HA -0.025 4.572 4.556 0.070 0.000 0.293 180 H C 1.154 176.623 175.328 0.235 0.000 1.066 180 H CA 0.849 56.997 56.048 0.166 0.000 1.305 180 H CB 0.226 30.091 29.762 0.170 0.000 1.386 180 H HN 0.036 nan 8.280 nan 0.000 0.551 181 L N 0.491 121.751 121.223 0.062 0.000 2.628 181 L HA 0.079 4.462 4.340 0.071 0.000 0.229 181 L C 1.994 178.788 176.870 -0.127 0.000 1.137 181 L CA 1.026 55.868 54.840 0.003 0.000 0.909 181 L CB -0.704 41.386 42.059 0.052 0.000 1.137 181 L HN 0.423 nan 8.230 nan 0.000 0.470 182 S N -1.608 113.926 115.700 -0.277 0.000 2.428 182 S HA -0.165 4.348 4.470 0.071 0.000 0.230 182 S C 1.899 176.317 174.600 -0.303 0.000 1.014 182 S CA 0.410 58.426 58.200 -0.306 0.000 0.957 182 S CB -0.411 62.576 63.200 -0.354 0.000 0.784 182 S HN 0.386 nan 8.310 nan 0.000 0.499 183 Y N 2.782 122.990 120.300 -0.153 0.000 2.128 183 Y HA 0.041 4.646 4.550 0.092 0.000 0.284 183 Y C -0.325 175.461 175.900 -0.189 0.000 1.154 183 Y CA 1.185 59.179 58.100 -0.177 0.000 1.149 183 Y CB -2.297 36.000 38.460 -0.271 0.000 0.976 183 Y HN 0.319 nan 8.280 nan 0.000 0.505 184 P HA -0.126 nan 4.420 nan 0.000 0.216 184 P C 1.118 178.379 177.300 -0.066 0.000 1.150 184 P CA 2.353 65.376 63.100 -0.130 0.000 0.843 184 P CB 0.015 31.617 31.700 -0.163 0.000 0.787 185 S N -2.351 113.312 115.700 -0.061 0.000 2.540 185 S HA 0.039 4.552 4.470 0.071 0.000 0.218 185 S C 0.597 175.180 174.600 -0.028 0.000 0.977 185 S CA -0.216 57.959 58.200 -0.041 0.000 0.918 185 S CB -0.435 62.738 63.200 -0.044 0.000 0.806 185 S HN 0.121 nan 8.310 nan 0.000 0.496 186 D N 2.042 122.429 120.400 -0.021 0.000 2.352 186 D HA 0.131 4.813 4.640 0.071 0.000 0.245 186 D C 0.954 177.272 176.300 0.029 0.000 1.224 186 D CA 0.024 54.023 54.000 -0.002 0.000 0.879 186 D CB 1.053 41.852 40.800 -0.002 0.000 1.057 186 D HN 0.020 nan 8.370 nan 0.000 0.491 187 Q N 2.952 122.764 119.800 0.020 0.000 2.124 187 Q HA -0.067 4.316 4.340 0.071 0.000 0.202 187 Q C 1.941 177.973 176.000 0.053 0.000 0.977 187 Q CA 1.915 57.734 55.803 0.028 0.000 0.850 187 Q CB -0.371 28.376 28.738 0.014 0.000 0.901 187 Q HN 0.686 nan 8.270 nan 0.000 0.429 188 G N -0.763 108.073 108.800 0.059 0.000 2.421 188 G HA2 -0.224 3.779 3.960 0.071 0.000 0.216 188 G HA3 -0.224 3.779 3.960 0.071 0.000 0.216 188 G C 1.424 176.398 174.900 0.123 0.000 1.171 188 G CA 1.045 46.194 45.100 0.082 0.000 0.775 188 G HN 0.312 nan 8.290 nan 0.000 0.543 189 V N 0.503 120.504 119.914 0.145 0.000 2.343 189 V HA -0.182 3.981 4.120 0.071 0.000 0.247 189 V C 3.026 179.251 176.094 0.218 0.000 1.051 189 V CA 1.861 64.298 62.300 0.229 0.000 1.036 189 V CB -0.369 31.625 31.823 0.284 0.000 0.654 189 V HN 0.298 nan 8.190 nan 0.000 0.451 190 Q N -0.243 119.642 119.800 0.141 0.000 2.084 190 Q HA -0.165 4.218 4.340 0.071 0.000 0.202 190 Q C 2.377 178.444 176.000 0.113 0.000 0.978 190 Q CA 2.180 58.044 55.803 0.102 0.000 0.844 190 Q CB -0.967 27.805 28.738 0.056 0.000 0.898 190 Q HN 0.614 nan 8.270 nan 0.000 0.426 191 T N 1.639 116.267 114.554 0.123 0.000 2.746 191 T HA -0.116 4.277 4.350 0.071 0.000 0.267 191 T C 1.809 176.631 174.700 0.202 0.000 1.039 191 T CA 1.190 63.397 62.100 0.178 0.000 1.142 191 T CB -0.195 68.754 68.868 0.135 0.000 0.866 191 T HN 0.230 nan 8.240 nan 0.000 0.444 192 M N 0.772 120.473 119.600 0.168 0.000 2.080 192 M HA -0.113 4.410 4.480 0.071 0.000 0.260 192 M C 2.455 178.829 176.300 0.124 0.000 1.068 192 M CA 1.999 57.406 55.300 0.179 0.000 1.109 192 M CB -0.555 32.185 32.600 0.234 0.000 1.342 192 M HN 0.392 nan 8.290 nan 0.000 0.405 193 G N -1.250 107.522 108.800 -0.047 0.000 2.408 193 G HA2 -0.293 3.710 3.960 0.071 0.000 0.217 193 G HA3 -0.293 3.710 3.960 0.071 0.000 0.217 193 G C 1.276 176.053 174.900 -0.204 0.000 1.150 193 G CA 0.902 45.640 45.100 -0.603 0.000 0.776 193 G HN 0.653 nan 8.290 nan 0.000 0.542 194 Y N 1.417 121.642 120.300 -0.124 0.000 2.114 194 Y HA -0.069 4.526 4.550 0.075 0.000 0.284 194 Y C 2.811 178.691 175.900 -0.032 0.000 1.143 194 Y CA 2.220 60.282 58.100 -0.062 0.000 1.135 194 Y CB -0.108 38.335 38.460 -0.028 0.000 0.980 194 Y HN 0.086 nan 8.280 nan 0.000 0.499 195 K N -0.321 119.885 120.400 -0.324 0.000 2.057 195 K HA -0.189 4.174 4.320 0.071 0.000 0.207 195 K C 1.996 178.475 176.600 -0.201 0.000 1.049 195 K CA 1.694 57.746 56.287 -0.391 0.000 0.931 195 K CB -0.574 31.863 32.500 -0.105 0.000 0.714 195 K HN 0.377 nan 8.250 nan 0.000 0.440 196 F N 1.882 121.728 119.950 -0.174 0.000 2.069 196 F HA -0.270 4.407 4.527 0.249 0.000 0.298 196 F C 2.228 177.941 175.800 -0.145 0.000 1.113 196 F CA 1.689 59.631 58.000 -0.097 0.000 1.214 196 F CB -0.459 38.548 39.000 0.012 0.000 0.978 196 F HN -0.016 nan 8.300 nan 0.000 0.474 197 A N -0.100 122.607 122.820 -0.189 0.000 1.877 197 A HA -0.119 4.244 4.320 0.071 0.000 0.216 197 A C 2.315 179.670 177.584 -0.382 0.000 1.186 197 A CA 2.009 53.869 52.037 -0.294 0.000 0.620 197 A CB -1.421 17.493 19.000 -0.143 0.000 0.822 197 A HN 0.296 nan 8.150 nan 0.000 0.443 198 V N 1.108 120.789 119.914 -0.388 0.000 2.343 198 V HA -0.266 3.896 4.120 0.071 0.000 0.247 198 V C 2.318 178.209 176.094 -0.338 0.000 1.051 198 V CA 2.161 64.229 62.300 -0.387 0.000 1.036 198 V CB -0.950 30.598 31.823 -0.458 0.000 0.654 198 V HN 0.557 nan 8.190 nan 0.000 0.451 199 N N 0.090 118.591 118.700 -0.332 0.000 2.142 199 N HA -0.119 4.663 4.740 0.071 0.000 0.186 199 N C 1.817 177.151 175.510 -0.293 0.000 1.023 199 N CA 1.009 53.899 53.050 -0.267 0.000 0.852 199 N CB -0.290 38.070 38.487 -0.210 0.000 0.998 199 N HN 0.360 nan 8.380 nan 0.000 0.424 200 K N 1.084 121.234 120.400 -0.416 0.000 2.147 200 K HA 0.031 4.394 4.320 0.071 0.000 0.205 200 K C 1.841 178.261 176.600 -0.300 0.000 1.049 200 K CA 0.400 56.447 56.287 -0.399 0.000 0.936 200 K CB -0.351 31.794 32.500 -0.592 0.000 0.722 200 K HN 0.280 nan 8.250 nan 0.000 0.446 201 L N -0.182 120.848 121.223 -0.323 0.000 2.599 201 L HA 0.050 4.433 4.340 0.071 0.000 0.230 201 L C 1.009 177.742 176.870 -0.229 0.000 1.141 201 L CA 0.487 55.146 54.840 -0.301 0.000 0.877 201 L CB -0.255 41.527 42.059 -0.462 0.000 1.009 201 L HN 0.364 nan 8.230 nan 0.000 0.447 202 G N -0.366 108.313 108.800 -0.202 0.000 2.132 202 G HA2 -0.203 3.800 3.960 0.071 0.000 0.234 202 G HA3 -0.203 3.800 3.960 0.071 0.000 0.234 202 G C 0.462 175.283 174.900 -0.132 0.000 0.989 202 G CA -0.138 44.874 45.100 -0.147 0.000 0.676 202 G HN 0.505 nan 8.290 nan 0.000 0.522 203 G N -0.826 107.877 108.800 -0.161 0.000 2.531 203 G HA2 0.651 4.653 3.960 0.071 0.000 0.281 203 G HA3 0.651 4.653 3.960 0.071 0.000 0.281 203 G C -0.047 174.779 174.900 -0.123 0.000 1.382 203 G CA 0.506 45.528 45.100 -0.130 0.000 1.045 203 G HN 1.161 nan 8.290 nan 0.000 0.533 204 S N -1.253 114.387 115.700 -0.099 0.000 2.605 204 S HA 0.726 5.239 4.470 0.071 0.000 0.308 204 S C -0.188 174.359 174.600 -0.089 0.000 1.113 204 S CA 0.136 58.285 58.200 -0.085 0.000 1.049 204 S CB 0.704 63.875 63.200 -0.048 0.000 1.001 204 S HN 1.364 nan 8.310 nan 0.000 0.480 205 A N 0.000 122.745 122.820 -0.125 0.000 2.254 205 A HA 0.000 4.363 4.320 0.071 0.000 0.244 205 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 205 A CB 0.000 18.737 19.000 -0.439 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486