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 1q9l_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP R 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 0.000 176.574 176.600 -0.043 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 3.215 123.070 119.914 -0.097 0.000 2.293 2 V HA 0.429 4.549 4.120 0.000 0.000 0.275 2 V C -0.761 175.189 176.094 -0.240 0.000 1.021 2 V CA -0.328 61.859 62.300 -0.188 0.000 0.815 2 V CB 0.623 32.178 31.823 -0.447 0.000 1.025 2 V HN 0.355 nan 8.190 nan 0.000 0.448 3 K N 5.255 125.601 120.400 -0.090 0.000 2.469 3 K HA 0.826 5.146 4.320 0.000 0.000 0.254 3 K C -1.619 174.992 176.600 0.017 0.000 0.939 3 K CA -0.970 55.290 56.287 -0.045 0.000 0.812 3 K CB 2.769 35.259 32.500 -0.016 0.000 1.301 3 K HN 0.368 nan 8.250 nan 0.000 0.433 4 L N 2.027 123.274 121.223 0.040 0.000 2.322 4 L HA 0.587 4.927 4.340 0.000 0.000 0.281 4 L C -0.891 176.004 176.870 0.042 0.000 1.014 4 L CA -1.369 53.500 54.840 0.048 0.000 0.815 4 L CB 1.900 43.992 42.059 0.055 0.000 1.247 4 L HN 0.405 nan 8.230 nan 0.000 0.421 5 V N 2.124 122.047 119.914 0.014 0.000 2.577 5 V HA 0.359 4.479 4.120 0.000 0.000 0.303 5 V C -0.588 175.526 176.094 0.033 0.000 1.042 5 V CA -0.727 61.589 62.300 0.027 0.000 0.872 5 V CB 2.061 33.888 31.823 0.006 0.000 0.998 5 V HN 0.698 nan 8.190 nan 0.000 0.423 6 E N 2.487 122.733 120.200 0.076 0.000 2.204 6 E HA 0.785 5.135 4.350 0.000 0.000 0.276 6 E C -0.320 176.328 176.600 0.081 0.000 0.974 6 E CA -0.346 56.131 56.400 0.128 0.000 0.815 6 E CB 1.937 31.773 29.700 0.226 0.000 1.119 6 E HN 0.860 nan 8.360 nan 0.000 0.393 7 S N 0.128 115.871 115.700 0.071 0.000 2.638 7 S HA 0.785 5.255 4.470 0.000 0.000 0.274 7 S C 0.613 175.219 174.600 0.009 0.000 1.157 7 S CA -0.444 57.770 58.200 0.024 0.000 0.826 7 S CB 1.651 64.857 63.200 0.009 0.000 1.139 7 S HN 0.942 nan 8.310 nan 0.000 0.474 8 G N -0.505 108.280 108.800 -0.025 0.000 2.195 8 G HA2 0.027 3.987 3.960 0.000 0.000 0.224 8 G HA3 0.027 3.987 3.960 0.000 0.000 0.224 8 G C 0.658 175.501 174.900 -0.094 0.000 0.990 8 G CA 0.137 45.205 45.100 -0.054 0.000 0.639 8 G HN 1.454 nan 8.290 nan 0.000 0.514 9 G N -0.525 108.223 108.800 -0.085 0.000 2.631 9 G HA2 0.736 4.696 3.960 0.000 0.000 0.271 9 G HA3 0.736 4.696 3.960 0.000 0.000 0.271 9 G C 0.870 175.711 174.900 -0.099 0.000 1.302 9 G CA 1.313 46.349 45.100 -0.106 0.000 1.002 9 G HN 1.920 nan 8.290 nan 0.000 0.519 10 G N -1.869 106.873 108.800 -0.098 0.000 2.250 10 G HA2 0.363 4.324 3.960 0.000 0.000 0.252 10 G HA3 0.363 4.324 3.960 0.000 0.000 0.252 10 G C -1.395 173.455 174.900 -0.084 0.000 1.325 10 G CA -0.155 44.886 45.100 -0.098 0.000 1.091 10 G HN 1.356 nan 8.290 nan 0.000 0.476 11 L N 0.452 121.637 121.223 -0.063 0.000 2.292 11 L HA 0.868 5.208 4.340 0.000 0.000 0.284 11 L C -0.008 176.863 176.870 0.001 0.000 1.065 11 L CA -0.693 54.141 54.840 -0.011 0.000 0.806 11 L CB 1.319 43.406 42.059 0.046 0.000 1.175 11 L HN 1.348 nan 8.230 nan 0.000 0.431 12 V N 5.433 125.358 119.914 0.018 0.000 2.851 12 V HA 0.422 4.542 4.120 0.000 0.000 0.307 12 V C -0.694 175.420 176.094 0.033 0.000 1.129 12 V CA -0.578 61.725 62.300 0.005 0.000 0.932 12 V CB 2.246 34.048 31.823 -0.036 0.000 1.024 12 V HN 0.919 nan 8.190 nan 0.000 0.426 13 Q N 2.582 122.399 119.800 0.029 0.000 2.368 13 Q HA 0.367 4.707 4.340 0.000 0.000 0.237 13 Q C 0.306 176.324 176.000 0.029 0.000 0.987 13 Q CA -0.152 55.673 55.803 0.037 0.000 0.896 13 Q CB 1.050 29.805 28.738 0.028 0.000 1.241 13 Q HN 0.791 nan 8.270 nan 0.000 0.485 14 S N -0.166 115.554 115.700 0.035 0.000 2.546 14 S HA 0.232 4.702 4.470 0.000 0.000 0.290 14 S C 1.113 175.725 174.600 0.021 0.000 1.290 14 S CA 0.989 59.208 58.200 0.032 0.000 1.069 14 S CB -0.323 62.896 63.200 0.032 0.000 0.846 14 S HN 0.883 nan 8.310 nan 0.000 0.495 15 G N 3.197 112.009 108.800 0.021 0.000 2.225 15 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 15 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 15 G C 0.615 175.517 174.900 0.004 0.000 0.988 15 G CA 0.284 45.392 45.100 0.013 0.000 0.625 15 G HN 1.249 nan 8.290 nan 0.000 0.527 16 G N -0.448 108.353 108.800 0.001 0.000 2.553 16 G HA2 0.578 4.538 3.960 0.000 0.000 0.278 16 G HA3 0.578 4.538 3.960 0.000 0.000 0.278 16 G C 0.026 174.907 174.900 -0.031 0.000 1.349 16 G CA 0.739 45.830 45.100 -0.015 0.000 1.037 16 G HN 0.913 nan 8.290 nan 0.000 0.508 17 S N -1.468 114.200 115.700 -0.053 0.000 2.566 17 S HA 0.709 5.179 4.470 0.000 0.000 0.298 17 S C -1.257 173.272 174.600 -0.118 0.000 1.083 17 S CA -0.355 57.793 58.200 -0.086 0.000 0.978 17 S CB 1.793 64.945 63.200 -0.080 0.000 1.073 17 S HN 0.524 nan 8.310 nan 0.000 0.491 18 L N 1.845 122.961 121.223 -0.178 0.000 2.505 18 L HA 0.600 4.940 4.340 0.000 0.000 0.259 18 L C -1.321 175.392 176.870 -0.260 0.000 0.952 18 L CA -0.320 54.397 54.840 -0.204 0.000 0.840 18 L CB 1.909 43.827 42.059 -0.235 0.000 1.358 18 L HN 0.552 nan 8.230 nan 0.000 0.409 19 R N 3.612 123.985 120.500 -0.211 0.000 2.409 19 R HA 0.585 4.925 4.340 0.000 0.000 0.313 19 R C -1.732 174.476 176.300 -0.154 0.000 0.953 19 R CA -0.715 55.269 56.100 -0.194 0.000 0.849 19 R CB 1.200 31.418 30.300 -0.137 0.000 1.171 19 R HN 0.538 nan 8.270 nan 0.000 0.458 20 L N 1.816 122.899 121.223 -0.232 0.000 2.357 20 L HA 0.447 4.787 4.340 0.000 0.000 0.273 20 L C 0.236 177.163 176.870 0.095 0.000 1.080 20 L CA 0.157 54.890 54.840 -0.178 0.000 0.803 20 L CB 1.756 43.510 42.059 -0.507 0.000 1.174 20 L HN 0.530 nan 8.230 nan 0.000 0.443 21 S N 0.369 116.161 115.700 0.153 0.000 2.568 21 S HA 0.613 5.083 4.470 0.000 0.000 0.302 21 S C -1.097 173.597 174.600 0.157 0.000 1.082 21 S CA -0.618 57.648 58.200 0.109 0.000 1.009 21 S CB 1.801 65.032 63.200 0.052 0.000 1.069 21 S HN 0.710 nan 8.310 nan 0.000 0.500 22 c N 3.038 121.636 118.600 -0.004 0.000 2.789 22 c HA 0.763 5.333 4.570 0.000 0.000 0.324 22 c C 0.148 174.140 174.090 -0.163 0.000 1.042 22 c CA -0.532 55.769 56.329 -0.048 0.000 1.396 22 c CB -1.354 41.048 42.510 -0.181 0.000 1.870 22 c HN 0.984 nan 8.230 nan 0.000 0.470 23 A N 4.918 127.657 122.820 -0.135 0.000 2.363 23 A HA 0.767 5.087 4.320 0.000 0.000 0.270 23 A C 0.597 178.095 177.584 -0.142 0.000 1.121 23 A CA 0.478 52.409 52.037 -0.177 0.000 0.800 23 A CB 0.476 19.399 19.000 -0.128 0.000 1.052 23 A HN 1.344 nan 8.150 nan 0.000 0.493 24 T N -1.126 113.298 114.554 -0.216 0.000 2.858 24 T HA 0.887 5.237 4.350 0.000 0.000 0.285 24 T C -0.456 174.080 174.700 -0.273 0.000 1.052 24 T CA -0.037 61.969 62.100 -0.156 0.000 1.009 24 T CB 1.494 70.328 68.868 -0.057 0.000 1.241 24 T HN 2.180 nan 8.240 nan 0.000 0.542 25 S N -1.706 113.812 115.700 -0.304 0.000 2.709 25 S HA 0.559 5.029 4.470 0.000 0.000 0.305 25 S C 0.258 174.752 174.600 -0.177 0.000 0.974 25 S CA -0.186 57.833 58.200 -0.302 0.000 0.837 25 S CB 0.504 63.603 63.200 -0.169 0.000 1.032 25 S HN 2.602 nan 8.310 nan 0.000 0.461 26 G N 0.703 109.409 108.800 -0.156 0.000 2.183 26 G HA2 0.279 4.239 3.960 0.000 0.000 0.168 26 G HA3 0.279 4.239 3.960 0.000 0.000 0.168 26 G C -0.305 174.742 174.900 0.246 0.000 1.008 26 G CA 0.381 45.512 45.100 0.052 0.000 0.677 26 G HN 2.169 nan 8.290 nan 0.000 0.498 27 F N -2.482 117.460 119.950 -0.012 0.000 2.842 27 F HA 0.683 5.210 4.527 0.000 0.000 0.319 27 F C -0.336 175.553 175.800 0.149 0.000 1.159 27 F CA -0.827 57.207 58.000 0.057 0.000 0.902 27 F CB 0.901 39.868 39.000 -0.055 0.000 1.311 27 F HN 0.242 nan 8.300 nan 0.000 0.453 28 T N 2.691 117.462 114.554 0.361 0.000 3.185 28 T HA 0.144 4.494 4.350 0.000 0.000 0.287 28 T C 0.903 175.864 174.700 0.434 0.000 1.051 28 T CA -0.134 62.131 62.100 0.275 0.000 1.051 28 T CB -0.967 68.049 68.868 0.248 0.000 1.034 28 T HN 0.608 nan 8.240 nan 0.000 0.685 29 F N 4.188 124.164 119.950 0.042 0.000 2.101 29 F HA -0.252 4.275 4.527 0.000 0.000 0.298 29 F C 2.232 178.215 175.800 0.306 0.000 1.076 29 F CA 2.483 60.571 58.000 0.147 0.000 1.248 29 F CB -0.816 38.130 39.000 -0.090 0.000 0.999 29 F HN 0.532 nan 8.300 nan 0.000 0.488 30 T N -0.283 114.432 114.554 0.269 0.000 2.803 30 T HA -0.196 4.154 4.350 0.000 0.000 0.269 30 T C 1.215 175.978 174.700 0.105 0.000 1.052 30 T CA 1.655 63.886 62.100 0.218 0.000 1.136 30 T CB -0.325 68.690 68.868 0.246 0.000 0.864 30 T HN 0.372 nan 8.240 nan 0.000 0.467 31 D N -0.428 120.023 120.400 0.085 0.000 2.339 31 D HA 0.116 4.756 4.640 0.000 0.000 0.217 31 D C -0.299 175.823 176.300 -0.297 0.000 1.050 31 D CA 0.175 54.109 54.000 -0.109 0.000 0.856 31 D CB 0.208 40.924 40.800 -0.141 0.000 0.922 31 D HN 0.410 nan 8.370 nan 0.000 0.518 32 Y N -0.311 119.974 120.300 -0.025 0.000 2.487 32 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 32 Y C 0.084 175.926 175.900 -0.096 0.000 1.076 32 Y CA -1.120 56.945 58.100 -0.059 0.000 1.115 32 Y CB 0.886 39.373 38.460 0.045 0.000 1.235 32 Y HN -0.197 nan 8.280 nan 0.000 0.468 33 Y N 2.282 122.472 120.300 -0.182 0.000 2.304 33 Y HA 0.383 4.933 4.550 0.000 0.000 0.327 33 Y C -0.093 175.717 175.900 -0.149 0.000 1.209 33 Y CA -0.990 56.948 58.100 -0.270 0.000 1.299 33 Y CB 0.750 38.956 38.460 -0.424 0.000 1.249 33 Y HN 0.293 nan 8.280 nan 0.000 0.519 34 M N 2.108 121.701 119.600 -0.012 0.000 2.326 34 M HA 0.378 4.858 4.480 0.000 0.000 0.306 34 M C -0.723 175.601 176.300 0.040 0.000 1.054 34 M CA -0.718 54.565 55.300 -0.029 0.000 0.922 34 M CB 1.836 34.402 32.600 -0.058 0.000 1.632 34 M HN 0.476 nan 8.290 nan 0.000 0.436 35 S N 1.490 117.176 115.700 -0.023 0.000 2.566 35 S HA 0.715 5.185 4.470 0.000 0.000 0.298 35 S C -1.615 172.892 174.600 -0.155 0.000 1.083 35 S CA -0.601 57.657 58.200 0.096 0.000 0.978 35 S CB 1.552 64.961 63.200 0.348 0.000 1.073 35 S HN 0.623 nan 8.310 nan 0.000 0.491 36 W N 1.402 122.694 121.300 -0.013 0.000 2.529 36 W HA 0.671 5.332 4.660 0.000 0.000 0.321 36 W C -0.964 175.537 176.519 -0.030 0.000 1.047 36 W CA -0.501 56.846 57.345 0.003 0.000 1.216 36 W CB 1.384 30.882 29.460 0.063 0.000 1.357 36 W HN 0.307 nan 8.180 nan 0.000 0.489 37 V N 4.057 124.159 119.914 0.314 0.000 2.876 37 V HA 0.646 4.766 4.120 0.000 0.000 0.312 37 V C -0.247 176.035 176.094 0.313 0.000 1.085 37 V CA -1.284 61.176 62.300 0.267 0.000 0.945 37 V CB 1.924 33.871 31.823 0.207 0.000 1.017 37 V HN 0.631 nan 8.190 nan 0.000 0.428 38 R N 2.484 123.075 120.500 0.152 0.000 2.888 38 R HA 0.864 5.204 4.340 0.000 0.000 0.264 38 R C -1.176 175.161 176.300 0.062 0.000 1.045 38 R CA -0.980 55.072 56.100 -0.081 0.000 0.962 38 R CB 2.218 32.089 30.300 -0.715 0.000 1.210 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.228 121.032 119.800 0.007 0.000 2.444 39 Q HA 0.355 4.695 4.340 0.000 0.000 0.239 39 Q C -2.746 173.277 176.000 0.039 0.000 0.853 39 Q CA -1.874 53.982 55.803 0.090 0.000 0.856 39 Q CB 2.511 31.388 28.738 0.231 0.000 1.413 39 Q HN 0.475 nan 8.270 nan 0.000 0.437 40 P HA 0.136 nan 4.420 nan 0.000 0.271 40 P C -2.610 174.723 177.300 0.054 0.000 1.233 40 P CA -0.909 62.214 63.100 0.039 0.000 0.789 40 P CB -0.028 31.699 31.700 0.045 0.000 0.951 41 P HA 0.064 nan 4.420 nan 0.000 0.267 41 P C 0.870 178.205 177.300 0.058 0.000 1.209 41 P CA 1.204 64.339 63.100 0.058 0.000 0.763 41 P CB -0.145 31.590 31.700 0.058 0.000 0.816 42 G N 1.650 110.484 108.800 0.058 0.000 2.168 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 42 G C 0.293 175.223 174.900 0.050 0.000 0.977 42 G CA 0.112 45.244 45.100 0.052 0.000 0.659 42 G HN 0.494 nan 8.290 nan 0.000 0.533 43 K N -0.219 120.214 120.400 0.055 0.000 2.354 43 K HA 0.839 5.159 4.320 0.000 0.000 0.238 43 K C 0.607 177.243 176.600 0.060 0.000 1.068 43 K CA -0.086 56.233 56.287 0.053 0.000 0.925 43 K CB 1.251 33.782 32.500 0.052 0.000 1.286 43 K HN 0.537 nan 8.250 nan 0.000 0.500 44 A N 0.733 123.588 122.820 0.059 0.000 2.287 44 A HA 0.432 4.752 4.320 0.000 0.000 0.273 44 A C 0.172 177.811 177.584 0.092 0.000 1.091 44 A CA -0.515 51.561 52.037 0.065 0.000 0.817 44 A CB -0.029 19.005 19.000 0.057 0.000 1.069 44 A HN 0.551 nan 8.150 nan 0.000 0.492 45 L N 0.481 121.769 121.223 0.109 0.000 2.461 45 L HA 0.281 4.621 4.340 0.000 0.000 0.272 45 L C 0.664 177.634 176.870 0.167 0.000 1.197 45 L CA 0.327 55.266 54.840 0.165 0.000 0.836 45 L CB 0.388 42.563 42.059 0.193 0.000 1.105 45 L HN 0.869 nan 8.230 nan 0.000 0.477 46 E N 2.031 122.346 120.200 0.190 0.000 2.265 46 E HA 0.126 4.476 4.350 0.000 0.000 0.262 46 E C -1.514 175.239 176.600 0.255 0.000 0.889 46 E CA -0.780 55.733 56.400 0.188 0.000 0.789 46 E CB 1.035 30.802 29.700 0.113 0.000 1.221 46 E HN 0.461 nan 8.360 nan 0.000 0.414 47 W N 6.585 127.948 121.300 0.105 0.000 2.216 47 W HA 0.186 4.846 4.660 0.000 0.000 0.326 47 W C -0.331 176.257 176.519 0.115 0.000 1.319 47 W CA -0.056 57.355 57.345 0.109 0.000 1.213 47 W CB 0.655 30.162 29.460 0.078 0.000 1.171 47 W HN 0.696 nan 8.180 nan 0.000 0.557 48 L N 5.217 126.155 121.223 -0.475 0.000 2.425 48 L HA 0.488 4.828 4.340 0.000 0.000 0.215 48 L C 1.225 177.579 176.870 -0.858 0.000 1.065 48 L CA 0.592 55.188 54.840 -0.406 0.000 0.842 48 L CB -0.578 41.494 42.059 0.021 0.000 1.033 48 L HN 0.685 nan 8.230 nan 0.000 0.474 49 G N 0.135 107.960 108.800 -1.624 0.000 2.337 49 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 49 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 49 G C -1.937 172.634 174.900 -0.549 0.000 1.335 49 G CA -0.437 43.774 45.100 -1.481 0.000 0.875 49 G HN -0.074 nan 8.290 nan 0.000 0.579 50 F N -1.226 118.628 119.950 -0.160 0.000 2.662 50 F HA 0.910 5.437 4.527 0.000 0.000 0.312 50 F C -1.126 174.632 175.800 -0.070 0.000 1.113 50 F CA -2.552 55.478 58.000 0.049 0.000 0.951 50 F CB 1.182 40.372 39.000 0.318 0.000 1.344 50 F HN 0.739 nan 8.300 nan 0.000 0.462 51 I N 0.604 121.337 120.570 0.272 0.000 2.846 51 I HA 0.561 4.731 4.170 0.000 0.000 0.307 51 I C 1.307 177.258 176.117 -0.276 0.000 1.053 51 I CA -0.417 60.922 61.300 0.066 0.000 1.050 51 I CB 2.148 40.203 38.000 0.091 0.000 1.239 51 I HN 1.083 nan 8.210 nan 0.000 0.439 52 G N 4.654 113.267 108.800 -0.311 0.000 2.418 52 G HA2 -0.356 3.604 3.960 0.000 0.000 0.320 52 G HA3 -0.356 3.604 3.960 0.000 0.000 0.320 52 G C 0.465 175.307 174.900 -0.097 0.000 1.013 52 G CA 1.509 46.489 45.100 -0.200 0.000 0.687 52 G HN 0.853 nan 8.290 nan 0.000 0.550 53 Y N -1.199 119.034 120.300 -0.111 0.000 3.929 53 Y HA -0.261 4.289 4.550 0.000 0.000 0.225 53 Y C 1.628 177.485 175.900 -0.071 0.000 1.200 53 Y CA 0.803 58.835 58.100 -0.112 0.000 1.791 53 Y CB -2.848 35.586 38.460 -0.044 0.000 1.561 53 Y HN 0.713 nan 8.280 nan 0.000 0.657 54 T N -1.896 112.669 114.554 0.018 0.000 2.868 54 T HA 0.594 4.944 4.350 0.000 0.000 0.292 54 T C 0.617 175.360 174.700 0.071 0.000 1.028 54 T CA -0.138 61.993 62.100 0.052 0.000 1.059 54 T CB 2.250 71.140 68.868 0.036 0.000 0.991 54 T HN 0.451 nan 8.240 nan 0.000 0.531 55 T N -0.522 114.089 114.554 0.094 0.000 2.885 55 T HA 0.689 5.039 4.350 0.000 0.000 0.285 55 T C -1.057 173.612 174.700 -0.051 0.000 1.019 55 T CA -0.998 61.113 62.100 0.019 0.000 1.010 55 T CB 1.788 70.633 68.868 -0.039 0.000 1.022 55 T HN 0.659 nan 8.240 nan 0.000 0.466 56 E N 1.180 121.202 120.200 -0.298 0.000 2.314 56 E HA 0.457 4.807 4.350 0.000 0.000 0.272 56 E C -1.572 174.640 176.600 -0.647 0.000 0.884 56 E CA -0.549 55.676 56.400 -0.292 0.000 0.753 56 E CB 2.547 32.094 29.700 -0.254 0.000 1.213 56 E HN 0.783 nan 8.360 nan 0.000 0.432 57 Y N -0.506 119.728 120.300 -0.110 0.000 2.581 57 Y HA 0.299 4.849 4.550 0.000 0.000 0.345 57 Y C 0.626 176.450 175.900 -0.127 0.000 1.036 57 Y CA -0.973 56.989 58.100 -0.230 0.000 1.042 57 Y CB 1.824 40.209 38.460 -0.125 0.000 1.289 57 Y HN 0.429 nan 8.280 nan 0.000 0.471 58 S N 0.536 116.215 115.700 -0.035 0.000 2.617 58 S HA 0.327 4.797 4.470 0.000 0.000 0.269 58 S C -2.268 172.361 174.600 0.049 0.000 1.292 58 S CA -1.131 57.130 58.200 0.102 0.000 1.010 58 S CB 1.653 64.920 63.200 0.111 0.000 0.944 58 S HN 0.422 nan 8.310 nan 0.000 0.536 59 P HA -0.165 nan 4.420 nan 0.000 0.215 59 P C 1.889 179.159 177.300 -0.051 0.000 1.157 59 P CA 1.997 65.101 63.100 0.006 0.000 0.874 59 P CB -0.297 31.416 31.700 0.021 0.000 0.790 60 S N -0.963 114.706 115.700 -0.052 0.000 2.423 60 S HA -0.167 4.303 4.470 0.000 0.000 0.238 60 S C 1.696 176.158 174.600 -0.231 0.000 1.028 60 S CA 1.886 60.022 58.200 -0.106 0.000 1.000 60 S CB -1.647 61.509 63.200 -0.075 0.000 0.797 60 S HN 0.215 nan 8.310 nan 0.000 0.487 61 V N -3.364 116.386 119.914 -0.274 0.000 3.485 61 V HA 0.479 4.599 4.120 0.000 0.000 0.280 61 V C 0.357 176.238 176.094 -0.355 0.000 1.495 61 V CA -0.285 61.711 62.300 -0.507 0.000 1.018 61 V CB -0.586 30.777 31.823 -0.767 0.000 0.818 61 V HN 0.204 nan 8.190 nan 0.000 0.436 62 K N 2.408 122.682 120.400 -0.210 0.000 2.437 62 K HA 0.402 4.722 4.320 0.000 0.000 0.277 62 K C 1.214 177.681 176.600 -0.223 0.000 1.073 62 K CA 1.609 57.765 56.287 -0.219 0.000 1.105 62 K CB -0.201 32.259 32.500 -0.066 0.000 0.881 62 K HN 0.992 nan 8.250 nan 0.000 0.475 63 G N 3.654 112.282 108.800 -0.286 0.000 2.259 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 63 G C 1.112 175.924 174.900 -0.147 0.000 1.001 63 G CA 0.333 45.323 45.100 -0.183 0.000 0.627 63 G HN 0.606 nan 8.290 nan 0.000 0.501 64 R N -1.193 119.207 120.500 -0.166 0.000 2.167 64 R HA 0.476 4.816 4.340 0.000 0.000 0.201 64 R C 0.204 176.629 176.300 0.208 0.000 1.024 64 R CA 0.220 56.290 56.100 -0.050 0.000 1.053 64 R CB 0.137 30.336 30.300 -0.168 0.000 0.987 64 R HN 0.178 nan 8.270 nan 0.000 0.493 65 F N -0.073 119.747 119.950 -0.216 0.000 2.470 65 F HA 0.448 4.975 4.527 0.000 0.000 0.329 65 F C -0.063 175.577 175.800 -0.266 0.000 1.072 65 F CA -1.047 56.839 58.000 -0.189 0.000 0.989 65 F CB 2.061 40.995 39.000 -0.111 0.000 1.193 65 F HN -0.278 nan 8.300 nan 0.000 0.481 66 T N 3.978 118.574 114.554 0.070 0.000 2.879 66 T HA 0.607 4.957 4.350 0.000 0.000 0.290 66 T C -0.379 174.463 174.700 0.237 0.000 0.993 66 T CA -0.379 61.793 62.100 0.119 0.000 0.975 66 T CB 1.186 70.077 68.868 0.039 0.000 0.981 66 T HN 0.244 nan 8.240 nan 0.000 0.439 67 I N 3.458 124.291 120.570 0.438 0.000 2.354 67 I HA 0.548 4.718 4.170 0.000 0.000 0.292 67 I C 0.438 176.728 176.117 0.289 0.000 0.989 67 I CA -0.419 61.089 61.300 0.346 0.000 1.188 67 I CB 1.553 39.752 38.000 0.331 0.000 1.342 67 I HN 0.699 nan 8.210 nan 0.000 0.457 68 S N 6.448 122.329 115.700 0.302 0.000 2.697 68 S HA 0.845 5.315 4.470 0.000 0.000 0.289 68 S C -0.814 173.988 174.600 0.337 0.000 1.149 68 S CA -1.039 57.316 58.200 0.260 0.000 0.850 68 S CB 2.552 65.866 63.200 0.189 0.000 1.151 68 S HN 0.760 nan 8.310 nan 0.000 0.491 69 R N 0.025 120.686 120.500 0.268 0.000 2.584 69 R HA 0.503 4.843 4.340 0.000 0.000 0.276 69 R C -2.193 174.231 176.300 0.208 0.000 1.046 69 R CA -0.615 55.666 56.100 0.301 0.000 0.906 69 R CB 1.471 31.973 30.300 0.337 0.000 1.215 69 R HN 0.608 nan 8.270 nan 0.000 0.449 70 D N 2.383 122.889 120.400 0.178 0.000 2.456 70 D HA 0.155 4.795 4.640 0.000 0.000 0.219 70 D C -0.140 176.151 176.300 -0.014 0.000 1.126 70 D CA -0.263 53.786 54.000 0.082 0.000 0.890 70 D CB 0.708 41.582 40.800 0.123 0.000 1.025 70 D HN 0.695 nan 8.370 nan 0.000 0.511 71 N N 0.937 119.650 118.700 0.022 0.000 2.364 71 N HA -0.125 4.615 4.740 0.000 0.000 0.183 71 N C 1.428 176.947 175.510 0.016 0.000 1.022 71 N CA 0.639 53.732 53.050 0.072 0.000 0.883 71 N CB 0.385 38.851 38.487 -0.034 0.000 0.965 71 N HN 0.219 nan 8.380 nan 0.000 0.438 72 S N 1.004 116.688 115.700 -0.026 0.000 2.336 72 S HA -0.068 4.402 4.470 0.000 0.000 0.216 72 S C 1.706 176.256 174.600 -0.083 0.000 1.032 72 S CA 0.786 58.965 58.200 -0.034 0.000 0.973 72 S CB -0.158 63.028 63.200 -0.023 0.000 0.888 72 S HN 0.326 nan 8.310 nan 0.000 0.455 73 Q N 0.788 120.521 119.800 -0.112 0.000 2.432 73 Q HA 0.171 4.511 4.340 0.000 0.000 0.205 73 Q C 0.344 176.164 176.000 -0.301 0.000 0.945 73 Q CA 0.389 56.097 55.803 -0.157 0.000 0.924 73 Q CB 0.217 28.889 28.738 -0.110 0.000 1.016 73 Q HN 0.447 nan 8.270 nan 0.000 0.503 74 S N -0.136 115.295 115.700 -0.449 0.000 3.787 74 S HA -0.137 4.333 4.470 0.000 0.000 0.321 74 S C -0.217 173.665 174.600 -1.198 0.000 1.119 74 S CA -0.037 57.575 58.200 -0.980 0.000 0.918 74 S CB -1.487 61.321 63.200 -0.653 0.000 0.913 74 S HN 0.360 nan 8.310 nan 0.000 0.506 75 I N 1.331 121.394 120.570 -0.846 0.000 2.493 75 I HA 0.628 4.798 4.170 0.000 0.000 0.298 75 I C 0.022 175.821 176.117 -0.530 0.000 0.998 75 I CA -1.112 59.797 61.300 -0.652 0.000 1.137 75 I CB 1.668 39.346 38.000 -0.537 0.000 1.310 75 I HN 0.290 nan 8.210 nan 0.000 0.445 76 L N 6.486 127.495 121.223 -0.355 0.000 2.322 76 L HA 0.549 4.889 4.340 0.000 0.000 0.279 76 L C -1.463 175.341 176.870 -0.110 0.000 1.036 76 L CA -0.017 54.799 54.840 -0.040 0.000 0.807 76 L CB 0.964 43.053 42.059 0.051 0.000 1.226 76 L HN 0.347 nan 8.230 nan 0.000 0.433 77 Y N 4.234 124.776 120.300 0.403 0.000 2.602 77 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 77 Y C -0.938 175.135 175.900 0.288 0.000 1.029 77 Y CA -0.926 57.371 58.100 0.327 0.000 1.080 77 Y CB 2.008 40.539 38.460 0.117 0.000 1.284 77 Y HN 0.523 nan 8.280 nan 0.000 0.485 78 L N 2.427 123.657 121.223 0.011 0.000 2.504 78 L HA 0.445 4.785 4.340 0.000 0.000 0.265 78 L C -1.358 175.256 176.870 -0.427 0.000 0.975 78 L CA -0.564 53.987 54.840 -0.481 0.000 0.864 78 L CB 1.518 42.681 42.059 -1.493 0.000 1.212 78 L HN 0.638 nan 8.230 nan 0.000 0.416 79 Q N 4.751 124.385 119.800 -0.276 0.000 2.322 79 Q HA 0.604 4.944 4.340 0.000 0.000 0.256 79 Q C -1.231 174.507 176.000 -0.436 0.000 0.960 79 Q CA 0.240 55.871 55.803 -0.285 0.000 0.934 79 Q CB 0.991 29.640 28.738 -0.149 0.000 1.200 79 Q HN 0.682 nan 8.270 nan 0.000 0.435 80 M N 3.840 123.089 119.600 -0.585 0.000 2.205 80 M HA 0.444 4.924 4.480 0.000 0.000 0.344 80 M C -0.644 175.514 176.300 -0.236 0.000 1.085 80 M CA -0.428 54.411 55.300 -0.768 0.000 1.001 80 M CB 1.375 33.345 32.600 -1.049 0.000 1.626 80 M HN 0.452 nan 8.290 nan 0.000 0.442 81 N N 5.864 124.575 118.700 0.019 0.000 2.804 81 N HA 0.543 5.283 4.740 0.000 0.000 0.251 81 N C -1.584 173.981 175.510 0.092 0.000 1.250 81 N CA -0.122 52.945 53.050 0.028 0.000 0.820 81 N CB 1.636 40.131 38.487 0.013 0.000 1.156 81 N HN 0.597 nan 8.380 nan 0.000 0.512 82 L N 1.333 122.597 121.223 0.069 0.000 2.455 82 L HA 0.521 4.861 4.340 0.000 0.000 0.264 82 L C -0.254 176.659 176.870 0.072 0.000 0.968 82 L CA -0.711 54.185 54.840 0.092 0.000 0.827 82 L CB 2.504 44.592 42.059 0.049 0.000 1.317 82 L HN 0.135 nan 8.230 nan 0.000 0.407 83 R N 1.159 121.711 120.500 0.086 0.000 2.902 83 R HA 0.660 5.000 4.340 0.000 0.000 0.258 83 R C 0.733 177.080 176.300 0.077 0.000 1.071 83 R CA -0.471 55.667 56.100 0.064 0.000 1.024 83 R CB 1.363 31.690 30.300 0.045 0.000 1.184 83 R HN 0.708 nan 8.270 nan 0.000 0.492 84 A N 1.045 123.905 122.820 0.066 0.000 1.917 84 A HA -0.214 4.106 4.320 0.000 0.000 0.219 84 A C 1.485 179.121 177.584 0.086 0.000 1.182 84 A CA 1.680 53.763 52.037 0.076 0.000 0.633 84 A CB -0.437 18.602 19.000 0.065 0.000 0.819 84 A HN 0.738 nan 8.150 nan 0.000 0.448 85 E N 0.572 120.817 120.200 0.074 0.000 2.401 85 E HA -0.093 4.257 4.350 0.000 0.000 0.199 85 E C 0.945 177.608 176.600 0.104 0.000 1.023 85 E CA 0.900 57.344 56.400 0.073 0.000 0.859 85 E CB -0.246 29.482 29.700 0.048 0.000 0.780 85 E HN 0.581 nan 8.360 nan 0.000 0.523 86 D N -0.346 120.141 120.400 0.146 0.000 2.323 86 D HA 0.021 4.661 4.640 0.000 0.000 0.209 86 D C -0.055 176.412 176.300 0.278 0.000 0.973 86 D CA 0.270 54.421 54.000 0.253 0.000 0.874 86 D CB 0.010 40.988 40.800 0.297 0.000 0.930 86 D HN -0.076 nan 8.370 nan 0.000 0.521 87 S N 0.717 116.526 115.700 0.181 0.000 2.555 87 S HA 0.393 4.863 4.470 0.000 0.000 0.293 87 S C 0.333 175.025 174.600 0.154 0.000 1.248 87 S CA -0.073 58.225 58.200 0.162 0.000 1.096 87 S CB 0.598 63.869 63.200 0.118 0.000 0.881 87 S HN 0.360 nan 8.310 nan 0.000 0.498 88 A N 3.529 126.464 122.820 0.192 0.000 2.410 88 A HA 0.644 4.964 4.320 0.000 0.000 0.300 88 A C -0.732 176.908 177.584 0.095 0.000 1.077 88 A CA -0.969 51.115 52.037 0.077 0.000 0.610 88 A CB 0.527 19.480 19.000 -0.080 0.000 1.371 88 A HN 0.477 nan 8.150 nan 0.000 0.510 89 T N 1.331 115.862 114.554 -0.039 0.000 2.744 89 T HA 0.582 4.932 4.350 0.000 0.000 0.291 89 T C -1.376 173.203 174.700 -0.202 0.000 0.957 89 T CA 0.470 62.511 62.100 -0.097 0.000 1.002 89 T CB -0.051 68.690 68.868 -0.211 0.000 0.919 89 T HN 0.329 nan 8.240 nan 0.000 0.468 90 Y N 2.480 122.705 120.300 -0.125 0.000 2.331 90 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 90 Y C -0.353 175.622 175.900 0.124 0.000 0.976 90 Y CA -1.101 57.038 58.100 0.065 0.000 1.137 90 Y CB 0.788 39.272 38.460 0.040 0.000 1.172 90 Y HN 0.579 nan 8.280 nan 0.000 0.478 91 Y N 1.809 122.378 120.300 0.448 0.000 2.409 91 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 91 Y C 0.167 176.112 175.900 0.075 0.000 1.033 91 Y CA -1.358 56.925 58.100 0.305 0.000 1.094 91 Y CB 1.252 39.900 38.460 0.313 0.000 1.210 91 Y HN 0.673 nan 8.280 nan 0.000 0.456 92 c N 0.770 119.315 118.600 -0.091 0.000 2.366 92 c HA 1.007 5.577 4.570 0.000 0.000 0.345 92 c C 0.043 173.859 174.090 -0.458 0.000 1.209 92 c CA -0.796 55.141 56.329 -0.653 0.000 2.050 92 c CB 0.159 42.052 42.510 -1.029 0.000 2.359 92 c HN 0.996 nan 8.230 nan 0.000 0.527 93 A N 2.458 124.932 122.820 -0.576 0.000 2.515 93 A HA 0.806 5.126 4.320 0.000 0.000 0.298 93 A C -0.635 176.740 177.584 -0.348 0.000 1.059 93 A CA -0.690 50.954 52.037 -0.655 0.000 0.698 93 A CB 1.083 19.232 19.000 -1.419 0.000 1.289 93 A HN 0.981 nan 8.150 nan 0.000 0.404 94 R N 1.397 121.764 120.500 -0.223 0.000 2.234 94 R HA 0.362 4.702 4.340 0.000 0.000 0.324 94 R C -1.183 175.075 176.300 -0.070 0.000 1.054 94 R CA -0.229 55.773 56.100 -0.163 0.000 0.912 94 R CB 0.532 30.641 30.300 -0.318 0.000 1.030 94 R HN 0.826 nan 8.270 nan 0.000 0.455 95 D N 0.701 121.110 120.400 0.015 0.000 2.506 95 D HA 0.420 5.060 4.640 0.000 0.000 0.254 95 D C -1.016 175.342 176.300 0.096 0.000 1.089 95 D CA -0.136 53.900 54.000 0.060 0.000 1.050 95 D CB 1.296 42.157 40.800 0.100 0.000 1.221 95 D HN 0.515 nan 8.370 nan 0.000 0.589 96 H N -0.409 118.530 119.070 -0.220 0.000 2.917 96 H HA 0.128 4.684 4.556 0.000 0.000 0.299 96 H C -0.588 174.302 175.328 -0.730 0.000 1.418 96 H CA -0.410 55.363 56.048 -0.459 0.000 1.138 96 H CB 1.229 30.909 29.762 -0.136 0.000 1.830 96 H HN 0.386 nan 8.280 nan 0.000 0.514 97 D N -0.429 119.747 120.400 -0.375 0.000 2.113 97 D HA 0.015 4.655 4.640 0.000 0.000 0.255 97 D C 1.350 177.426 176.300 -0.374 0.000 1.225 97 D CA 0.605 54.302 54.000 -0.506 0.000 0.972 97 D CB -0.115 40.334 40.800 -0.586 0.000 1.208 97 D HN 0.653 nan 8.370 nan 0.000 0.526 98 G N -0.189 108.325 108.800 -0.476 0.000 2.499 98 G HA2 -0.197 3.763 3.960 0.000 0.000 0.213 98 G HA3 -0.197 3.763 3.960 0.000 0.000 0.213 98 G C 0.791 175.553 174.900 -0.231 0.000 1.230 98 G CA 0.460 45.375 45.100 -0.309 0.000 0.813 98 G HN 0.535 nan 8.290 nan 0.000 0.542 99 Y N -0.222 120.027 120.300 -0.085 0.000 3.058 99 Y HA 0.451 5.001 4.550 0.000 0.000 0.376 99 Y C -0.873 174.924 175.900 -0.173 0.000 1.037 99 Y CA -1.741 56.297 58.100 -0.103 0.000 1.707 99 Y CB -2.057 36.353 38.460 -0.084 0.000 1.848 99 Y HN 0.275 nan 8.280 nan 0.000 0.444 100 Y N -3.335 117.032 120.300 0.110 0.000 2.601 100 Y HA 0.003 4.553 4.550 0.000 0.000 0.150 100 Y C -1.248 174.816 175.900 0.274 0.000 1.830 100 Y CA -1.311 56.865 58.100 0.127 0.000 1.384 100 Y CB -1.307 37.119 38.460 -0.058 0.000 2.007 100 Y HN 0.276 nan 8.280 nan 0.000 0.277 101 W N 2.309 123.672 121.300 0.105 0.000 2.915 101 W HA 0.702 5.362 4.660 0.000 0.000 0.337 101 W C 0.534 177.120 176.519 0.112 0.000 1.102 101 W CA -0.668 56.714 57.345 0.063 0.000 1.224 101 W CB 1.841 31.284 29.460 -0.029 0.000 1.416 101 W HN 0.797 nan 8.180 nan 0.000 0.503 102 G N 1.495 110.497 108.800 0.337 0.000 2.570 102 G HA2 0.223 4.183 3.960 0.000 0.000 0.276 102 G HA3 0.223 4.183 3.960 0.000 0.000 0.276 102 G C 0.691 175.821 174.900 0.384 0.000 1.346 102 G CA -0.177 45.088 45.100 0.275 0.000 1.034 102 G HN 0.463 nan 8.290 nan 0.000 0.512 103 Q N -0.608 119.359 119.800 0.277 0.000 2.389 103 Q HA 0.229 4.569 4.340 0.000 0.000 0.204 103 Q C 0.962 177.119 176.000 0.262 0.000 0.944 103 Q CA 0.911 56.878 55.803 0.274 0.000 0.908 103 Q CB -0.582 28.247 28.738 0.151 0.000 1.002 103 Q HN 1.872 nan 8.270 nan 0.000 0.493 104 G N 0.477 109.388 108.800 0.184 0.000 2.777 104 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 104 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 104 G C -1.007 173.845 174.900 -0.079 0.000 1.177 104 G CA -0.079 44.934 45.100 -0.144 0.000 0.775 104 G HN 0.349 nan 8.290 nan 0.000 0.613 105 T N 0.998 115.543 114.554 -0.014 0.000 2.855 105 T HA 0.616 4.966 4.350 0.000 0.000 0.281 105 T C -0.050 174.659 174.700 0.015 0.000 1.007 105 T CA -0.486 61.619 62.100 0.008 0.000 1.009 105 T CB 1.165 70.055 68.868 0.037 0.000 0.983 105 T HN 1.371 nan 8.240 nan 0.000 0.455 106 L N 6.175 127.393 121.223 -0.010 0.000 2.289 106 L HA 0.713 5.053 4.340 0.000 0.000 0.285 106 L C -1.000 175.870 176.870 0.001 0.000 1.049 106 L CA -0.180 54.665 54.840 0.009 0.000 0.804 106 L CB 1.173 43.215 42.059 -0.028 0.000 1.195 106 L HN 0.435 nan 8.230 nan 0.000 0.428 107 V N 4.137 124.087 119.914 0.059 0.000 2.448 107 V HA 0.549 4.669 4.120 0.000 0.000 0.295 107 V C -0.159 175.955 176.094 0.033 0.000 1.025 107 V CA -0.452 61.851 62.300 0.005 0.000 0.859 107 V CB 1.832 33.627 31.823 -0.047 0.000 0.988 107 V HN 0.854 nan 8.190 nan 0.000 0.431 108 T N 4.255 118.803 114.554 -0.009 0.000 2.815 108 T HA 0.457 4.807 4.350 0.000 0.000 0.289 108 T C -0.404 174.330 174.700 0.055 0.000 1.000 108 T CA -0.348 61.762 62.100 0.016 0.000 0.958 108 T CB 1.486 70.304 68.868 -0.083 0.000 0.944 108 T HN 0.320 nan 8.240 nan 0.000 0.442 109 V N 3.848 123.817 119.914 0.091 0.000 2.348 109 V HA 0.768 4.888 4.120 0.000 0.000 0.270 109 V C 0.228 176.403 176.094 0.134 0.000 1.037 109 V CA -0.213 62.143 62.300 0.094 0.000 0.872 109 V CB 0.713 32.587 31.823 0.084 0.000 1.002 109 V HN 0.994 nan 8.190 nan 0.000 0.464 110 S N 3.981 119.770 115.700 0.148 0.000 2.611 110 S HA 0.624 5.094 4.470 0.000 0.000 0.270 110 S C 0.205 174.886 174.600 0.134 0.000 1.131 110 S CA 0.193 58.495 58.200 0.170 0.000 0.826 110 S CB 1.524 64.917 63.200 0.323 0.000 1.095 110 S HN 0.996 nan 8.310 nan 0.000 0.461 111 A N 1.218 124.081 122.820 0.072 0.000 2.267 111 A HA 0.754 5.074 4.320 0.000 0.000 0.213 111 A C 1.185 178.774 177.584 0.008 0.000 1.192 111 A CA 0.633 52.693 52.037 0.038 0.000 0.851 111 A CB -0.851 18.155 19.000 0.010 0.000 0.881 111 A HN 1.603 nan 8.150 nan 0.000 0.494 112 A N 0.759 123.551 122.820 -0.047 0.000 2.466 112 A HA 0.397 4.717 4.320 0.000 0.000 0.238 112 A C 0.220 177.787 177.584 -0.028 0.000 1.074 112 A CA -0.137 51.769 52.037 -0.217 0.000 0.774 112 A CB 0.035 18.551 19.000 -0.806 0.000 1.015 112 A HN 0.491 nan 8.150 nan 0.000 0.498 113 K N 1.218 121.591 120.400 -0.046 0.000 2.298 113 K HA 0.287 4.607 4.320 0.000 0.000 0.280 113 K C -0.131 176.613 176.600 0.240 0.000 1.032 113 K CA -0.027 56.309 56.287 0.082 0.000 0.958 113 K CB 0.473 32.996 32.500 0.038 0.000 0.978 113 K HN 0.622 nan 8.250 nan 0.000 0.472 114 T N 2.392 117.097 114.554 0.253 0.000 2.916 114 T HA 0.089 4.439 4.350 0.000 0.000 0.303 114 T C -0.185 174.673 174.700 0.264 0.000 1.025 114 T CA 0.207 62.488 62.100 0.302 0.000 1.142 114 T CB 0.383 69.353 68.868 0.171 0.000 0.947 114 T HN 0.480 nan 8.240 nan 0.000 0.544 115 T N 6.246 121.008 114.554 0.346 0.000 2.991 115 T HA 0.423 4.773 4.350 0.000 0.000 0.303 115 T C -2.650 172.219 174.700 0.282 0.000 1.015 115 T CA -1.079 61.174 62.100 0.256 0.000 1.007 115 T CB 1.992 70.980 68.868 0.200 0.000 1.034 115 T HN 0.336 nan 8.240 nan 0.000 0.446 116 P HA 0.321 nan 4.420 nan 0.000 0.274 116 P C -2.778 174.551 177.300 0.048 0.000 1.231 116 P CA -1.471 61.732 63.100 0.172 0.000 0.790 116 P CB 0.043 31.821 31.700 0.129 0.000 0.951 117 P HA 0.200 nan 4.420 nan 0.000 0.284 117 P C -0.590 176.642 177.300 -0.114 0.000 1.258 117 P CA -0.415 62.649 63.100 -0.060 0.000 0.824 117 P CB 0.896 32.476 31.700 -0.200 0.000 1.038 118 S N 0.425 116.026 115.700 -0.165 0.000 2.480 118 S HA 0.370 4.840 4.470 0.000 0.000 0.286 118 S C -0.067 174.198 174.600 -0.559 0.000 1.180 118 S CA -0.547 57.425 58.200 -0.379 0.000 1.075 118 S CB 0.622 63.540 63.200 -0.469 0.000 0.996 118 S HN 0.196 nan 8.310 nan 0.000 0.487 119 V N 4.757 124.349 119.914 -0.537 0.000 2.384 119 V HA 0.413 4.533 4.120 0.000 0.000 0.287 119 V C -1.394 174.457 176.094 -0.405 0.000 1.020 119 V CA -0.613 61.449 62.300 -0.396 0.000 0.850 119 V CB 0.554 32.242 31.823 -0.227 0.000 0.987 119 V HN 0.768 nan 8.190 nan 0.000 0.436 120 Y N 6.299 126.608 120.300 0.015 0.000 2.364 120 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 120 Y C -2.117 173.806 175.900 0.039 0.000 0.975 120 Y CA -3.343 54.774 58.100 0.028 0.000 1.089 120 Y CB 1.782 40.264 38.460 0.037 0.000 1.192 120 Y HN 0.420 nan 8.280 nan 0.000 0.454 121 P HA 0.207 nan 4.420 nan 0.000 0.275 121 P C -0.896 176.492 177.300 0.146 0.000 1.227 121 P CA -0.123 63.070 63.100 0.155 0.000 0.781 121 P CB 1.496 33.281 31.700 0.141 0.000 0.906 122 L N 2.451 123.750 121.223 0.127 0.000 2.301 122 L HA 0.580 4.920 4.340 0.000 0.000 0.278 122 L C 0.436 177.311 176.870 0.007 0.000 1.022 122 L CA -0.605 54.282 54.840 0.078 0.000 0.854 122 L CB 1.147 43.258 42.059 0.087 0.000 1.226 122 L HN 0.393 nan 8.230 nan 0.000 0.429 123 A N 4.604 127.437 122.820 0.022 0.000 2.340 123 A HA 0.904 5.224 4.320 0.000 0.000 0.331 123 A C -2.435 175.169 177.584 0.034 0.000 1.140 123 A CA -1.507 50.529 52.037 -0.001 0.000 0.801 123 A CB 0.749 19.837 19.000 0.146 0.000 1.234 123 A HN 0.427 nan 8.150 nan 0.000 0.469 124 P HA 0.273 nan 4.420 nan 0.000 0.269 124 P C 0.675 178.026 177.300 0.085 0.000 1.211 124 P CA 0.233 63.368 63.100 0.059 0.000 0.781 124 P CB 0.424 32.177 31.700 0.088 0.000 0.877 125 G N 0.196 109.032 108.800 0.059 0.000 2.667 125 G HA2 0.064 4.024 3.960 0.000 0.000 0.250 125 G HA3 0.064 4.024 3.960 0.000 0.000 0.250 125 G C 1.055 175.994 174.900 0.064 0.000 1.212 125 G CA -0.356 44.776 45.100 0.054 0.000 0.874 125 G HN 0.420 nan 8.290 nan 0.000 0.561 126 S N 0.282 116.013 115.700 0.053 0.000 2.420 126 S HA -0.065 4.405 4.470 0.000 0.000 0.237 126 S C 1.922 176.549 174.600 0.044 0.000 1.023 126 S CA 1.006 59.236 58.200 0.049 0.000 0.991 126 S CB -0.363 62.858 63.200 0.035 0.000 0.792 126 S HN 0.948 nan 8.310 nan 0.000 0.488 127 A N 1.367 124.211 122.820 0.039 0.000 2.262 127 A HA 0.659 4.979 4.320 0.000 0.000 0.275 127 A C 0.483 178.093 177.584 0.043 0.000 1.402 127 A CA 0.153 52.210 52.037 0.034 0.000 0.817 127 A CB -0.328 18.689 19.000 0.027 0.000 1.271 127 A HN 0.499 nan 8.150 nan 0.000 0.520 128 A N -1.787 121.056 122.820 0.037 0.000 2.320 128 A HA 0.600 4.920 4.320 0.000 0.000 0.334 128 A C 0.154 177.763 177.584 0.042 0.000 1.147 128 A CA -0.423 51.640 52.037 0.043 0.000 0.820 128 A CB 0.900 19.920 19.000 0.033 0.000 1.218 128 A HN 0.864 nan 8.150 nan 0.000 0.482 129 Q N -0.417 119.413 119.800 0.050 0.000 2.782 129 Q HA 0.574 4.914 4.340 0.000 0.000 0.186 129 Q C -0.352 175.667 176.000 0.031 0.000 1.106 129 Q CA -0.222 55.605 55.803 0.040 0.000 0.757 129 Q CB 0.998 29.764 28.738 0.047 0.000 3.979 129 Q HN 0.759 nan 8.270 nan 0.000 0.389 130 T N 0.321 114.890 114.554 0.025 0.000 2.912 130 T HA 0.457 4.807 4.350 0.000 0.000 0.299 130 T C -1.387 173.323 174.700 0.018 0.000 1.052 130 T CA -0.397 61.714 62.100 0.020 0.000 0.996 130 T CB 0.488 69.365 68.868 0.015 0.000 1.070 130 T HN 0.777 nan 8.240 nan 0.000 0.465 131 N N 1.001 119.711 118.700 0.016 0.000 6.923 131 N HA -0.171 4.569 4.740 0.000 0.000 0.423 131 N C 0.914 176.434 175.510 0.017 0.000 0.948 131 N CA 0.813 53.871 53.050 0.014 0.000 1.361 131 N CB -1.278 37.214 38.487 0.008 0.000 0.818 131 N HN 0.769 nan 8.380 nan 0.000 0.288 132 S N -0.938 114.770 115.700 0.013 0.000 2.481 132 S HA 0.131 4.601 4.470 0.000 0.000 0.231 132 S C 1.013 175.623 174.600 0.018 0.000 0.996 132 S CA 0.724 58.933 58.200 0.015 0.000 0.942 132 S CB 0.168 63.373 63.200 0.009 0.000 0.768 132 S HN 0.420 nan 8.310 nan 0.000 0.520 133 M N 0.687 120.294 119.600 0.012 0.000 2.716 133 M HA 0.648 5.128 4.480 0.000 0.000 0.307 133 M C -1.184 175.121 176.300 0.008 0.000 1.223 133 M CA -0.819 54.485 55.300 0.006 0.000 0.871 133 M CB 2.418 35.008 32.600 -0.017 0.000 1.739 133 M HN -0.004 nan 8.290 nan 0.000 0.475 134 V N 0.474 120.387 119.914 -0.001 0.000 2.735 134 V HA 0.579 4.699 4.120 0.000 0.000 0.310 134 V C -0.928 175.100 176.094 -0.110 0.000 1.061 134 V CA -0.198 62.093 62.300 -0.015 0.000 0.913 134 V CB 2.459 34.326 31.823 0.074 0.000 1.005 134 V HN 0.900 nan 8.190 nan 0.000 0.428 135 T N 7.815 122.294 114.554 -0.123 0.000 2.749 135 T HA 0.592 4.942 4.350 0.000 0.000 0.287 135 T C -0.558 173.991 174.700 -0.253 0.000 0.970 135 T CA -0.290 61.704 62.100 -0.178 0.000 0.980 135 T CB 0.746 69.552 68.868 -0.104 0.000 0.924 135 T HN 0.387 nan 8.240 nan 0.000 0.456 136 L N 2.042 123.047 121.223 -0.362 0.000 2.299 136 L HA 0.994 5.334 4.340 0.000 0.000 0.268 136 L C 0.805 177.536 176.870 -0.232 0.000 1.012 136 L CA -0.583 54.027 54.840 -0.383 0.000 0.816 136 L CB 1.156 42.876 42.059 -0.565 0.000 1.355 136 L HN 0.854 nan 8.230 nan 0.000 0.457 137 G N -1.133 107.668 108.800 0.002 0.000 2.506 137 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 137 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 137 G C -2.262 172.887 174.900 0.415 0.000 1.425 137 G CA -0.337 44.925 45.100 0.270 0.000 0.788 137 G HN 0.597 nan 8.290 nan 0.000 0.490 138 c N -0.421 118.415 118.600 0.394 0.000 2.609 138 c HA 0.692 5.262 4.570 0.000 0.000 0.313 138 c C -0.652 173.544 174.090 0.177 0.000 1.175 138 c CA -0.574 55.876 56.329 0.203 0.000 1.434 138 c CB 1.051 43.563 42.510 0.004 0.000 2.005 138 c HN 0.803 nan 8.230 nan 0.000 0.471 139 L N 4.566 125.884 121.223 0.158 0.000 2.283 139 L HA 0.580 4.920 4.340 0.000 0.000 0.281 139 L C -0.495 176.434 176.870 0.098 0.000 1.033 139 L CA 0.154 55.096 54.840 0.170 0.000 0.848 139 L CB 0.898 43.101 42.059 0.240 0.000 1.226 139 L HN 0.524 nan 8.230 nan 0.000 0.429 140 V N 5.408 125.372 119.914 0.082 0.000 2.356 140 V HA 0.297 4.417 4.120 0.000 0.000 0.258 140 V C 0.293 176.483 176.094 0.161 0.000 1.065 140 V CA -0.407 61.908 62.300 0.025 0.000 0.935 140 V CB 0.251 32.056 31.823 -0.030 0.000 1.061 140 V HN 0.722 nan 8.190 nan 0.000 0.484 141 K N 3.772 124.229 120.400 0.095 0.000 2.292 141 K HA 0.630 4.950 4.320 0.000 0.000 0.257 141 K C 0.572 177.261 176.600 0.150 0.000 0.940 141 K CA 0.082 56.465 56.287 0.160 0.000 0.811 141 K CB 1.546 34.166 32.500 0.200 0.000 1.120 141 K HN 0.869 nan 8.250 nan 0.000 0.428 142 G N 3.718 112.595 108.800 0.128 0.000 2.326 142 G HA2 -0.260 3.700 3.960 0.000 0.000 0.286 142 G HA3 -0.260 3.700 3.960 0.000 0.000 0.286 142 G C -0.904 174.069 174.900 0.122 0.000 1.096 142 G CA 0.753 45.899 45.100 0.075 0.000 1.003 142 G HN 0.664 nan 8.290 nan 0.000 0.503 143 Y N -1.859 118.474 120.300 0.055 0.000 2.598 143 Y HA 0.901 5.451 4.550 0.000 0.000 0.340 143 Y C -0.533 175.526 175.900 0.265 0.000 1.038 143 Y CA -3.185 54.919 58.100 0.008 0.000 1.100 143 Y CB 1.610 39.873 38.460 -0.328 0.000 1.281 143 Y HN 0.580 nan 8.280 nan 0.000 0.488 144 F N 2.886 122.989 119.950 0.254 0.000 2.669 144 F HA 0.582 5.109 4.527 0.000 0.000 0.315 144 F C -3.044 172.991 175.800 0.390 0.000 1.109 144 F CA -1.788 56.391 58.000 0.300 0.000 1.028 144 F CB 2.202 41.301 39.000 0.165 0.000 1.287 144 F HN 0.475 nan 8.300 nan 0.000 0.452 145 P HA 0.298 nan 4.420 nan 0.000 0.321 145 P C -1.084 176.139 177.300 -0.128 0.000 1.304 145 P CA -0.205 62.317 63.100 -0.963 0.000 0.759 145 P CB 1.329 32.335 31.700 -1.158 0.000 1.385 146 E N 0.024 120.043 120.200 -0.301 0.000 2.345 146 E HA 0.281 4.631 4.350 0.000 0.000 0.259 146 E C -1.793 174.770 176.600 -0.061 0.000 1.117 146 E CA -1.417 54.915 56.400 -0.113 0.000 0.913 146 E CB -0.039 29.453 29.700 -0.347 0.000 1.057 146 E HN 0.446 nan 8.360 nan 0.000 0.432 147 P HA 0.364 nan 4.420 nan 0.000 0.328 147 P C -1.144 176.186 177.300 0.050 0.000 1.288 147 P CA -0.514 62.600 63.100 0.023 0.000 0.786 147 P CB 1.261 32.950 31.700 -0.019 0.000 1.388 148 V N -0.547 119.331 119.914 -0.061 0.000 2.851 148 V HA 0.450 4.570 4.120 0.000 0.000 0.307 148 V C -0.708 175.316 176.094 -0.117 0.000 1.129 148 V CA -0.369 61.818 62.300 -0.188 0.000 0.932 148 V CB 2.162 33.617 31.823 -0.614 0.000 1.024 148 V HN 0.877 nan 8.190 nan 0.000 0.426 149 T N 2.995 117.488 114.554 -0.101 0.000 2.823 149 T HA 0.840 5.190 4.350 0.000 0.000 0.279 149 T C -0.857 173.783 174.700 -0.100 0.000 0.998 149 T CA -0.670 61.386 62.100 -0.073 0.000 0.994 149 T CB 1.595 70.433 68.868 -0.049 0.000 0.960 149 T HN 0.487 nan 8.240 nan 0.000 0.448 150 V N 3.352 123.218 119.914 -0.081 0.000 2.604 150 V HA 0.825 4.945 4.120 0.000 0.000 0.305 150 V C 0.353 176.391 176.094 -0.093 0.000 1.043 150 V CA -0.710 61.514 62.300 -0.126 0.000 0.888 150 V CB 1.777 33.541 31.823 -0.099 0.000 0.995 150 V HN 1.314 nan 8.190 nan 0.000 0.429 151 T N -0.193 114.251 114.554 -0.182 0.000 2.883 151 T HA 0.708 5.058 4.350 0.000 0.000 0.296 151 T C -1.678 172.867 174.700 -0.259 0.000 1.117 151 T CA -0.708 61.343 62.100 -0.082 0.000 1.006 151 T CB 1.894 70.740 68.868 -0.036 0.000 1.191 151 T HN 0.455 nan 8.240 nan 0.000 0.508 152 W N 1.366 122.655 121.300 -0.019 0.000 2.475 152 W HA 0.566 5.226 4.660 0.000 0.000 0.320 152 W C -0.010 176.504 176.519 -0.008 0.000 1.022 152 W CA -0.363 56.971 57.345 -0.017 0.000 1.240 152 W CB 0.860 30.303 29.460 -0.028 0.000 1.328 152 W HN 0.830 nan 8.180 nan 0.000 0.439 153 N N 2.343 121.137 118.700 0.158 0.000 2.727 153 N HA -0.235 4.505 4.740 0.000 0.000 0.251 153 N C 0.261 175.812 175.510 0.068 0.000 1.040 153 N CA 1.641 54.756 53.050 0.108 0.000 0.712 153 N CB -1.565 37.007 38.487 0.140 0.000 0.912 153 N HN 0.550 nan 8.380 nan 0.000 0.545 154 S N -2.892 112.825 115.700 0.028 0.000 3.476 154 S HA -0.175 4.295 4.470 0.000 0.000 0.309 154 S C 1.287 175.905 174.600 0.030 0.000 1.222 154 S CA 1.896 60.105 58.200 0.014 0.000 0.922 154 S CB -1.517 61.691 63.200 0.013 0.000 1.023 154 S HN 1.721 nan 8.310 nan 0.000 0.591 155 G N -0.785 108.049 108.800 0.056 0.000 2.176 155 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 155 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 155 G C 0.633 175.571 174.900 0.063 0.000 0.986 155 G CA 0.523 45.660 45.100 0.061 0.000 0.643 155 G HN 0.860 nan 8.290 nan 0.000 0.522 156 S N -0.534 115.208 115.700 0.070 0.000 2.489 156 S HA 0.235 4.705 4.470 0.000 0.000 0.228 156 S C 1.339 175.975 174.600 0.060 0.000 0.995 156 S CA 0.636 58.871 58.200 0.059 0.000 0.934 156 S CB 0.068 63.303 63.200 0.058 0.000 0.771 156 S HN 0.436 nan 8.310 nan 0.000 0.522 157 L N 1.316 122.592 121.223 0.088 0.000 3.108 157 L HA 0.286 4.626 4.340 0.000 0.000 0.251 157 L C 1.076 177.965 176.870 0.031 0.000 1.315 157 L CA -0.160 54.714 54.840 0.056 0.000 1.048 157 L CB 0.186 42.289 42.059 0.073 0.000 1.432 157 L HN 0.146 nan 8.230 nan 0.000 0.543 158 S N -0.485 115.235 115.700 0.033 0.000 2.359 158 S HA -0.188 4.282 4.470 0.000 0.000 0.222 158 S C 1.135 175.720 174.600 -0.025 0.000 1.038 158 S CA 1.222 59.434 58.200 0.020 0.000 1.051 158 S CB -0.058 63.154 63.200 0.020 0.000 0.944 158 S HN 0.550 nan 8.310 nan 0.000 0.433 159 S N -0.032 115.645 115.700 -0.038 0.000 2.549 159 S HA 0.411 4.881 4.470 0.000 0.000 0.283 159 S C 0.905 175.429 174.600 -0.127 0.000 1.320 159 S CA 0.445 58.605 58.200 -0.067 0.000 1.058 159 S CB 0.252 63.423 63.200 -0.049 0.000 0.882 159 S HN 0.983 nan 8.310 nan 0.000 0.498 160 G N 2.609 111.298 108.800 -0.185 0.000 2.165 160 G HA2 -0.158 3.802 3.960 0.000 0.000 0.226 160 G HA3 -0.158 3.802 3.960 0.000 0.000 0.226 160 G C -0.317 174.353 174.900 -0.384 0.000 1.035 160 G CA -0.022 44.909 45.100 -0.281 0.000 0.744 160 G HN 1.052 nan 8.290 nan 0.000 0.501 161 V N 0.550 120.249 119.914 -0.359 0.000 2.483 161 V HA 0.562 4.682 4.120 0.000 0.000 0.297 161 V C -0.214 175.743 176.094 -0.228 0.000 1.027 161 V CA -0.816 61.304 62.300 -0.300 0.000 0.855 161 V CB 1.793 33.550 31.823 -0.110 0.000 0.995 161 V HN 0.442 nan 8.190 nan 0.000 0.424 162 H N 1.984 120.953 119.070 -0.169 0.000 2.589 162 H HA 0.528 5.084 4.556 0.000 0.000 0.335 162 H C -0.566 174.519 175.328 -0.405 0.000 1.019 162 H CA -0.549 55.301 56.048 -0.329 0.000 1.213 162 H CB 1.845 31.354 29.762 -0.421 0.000 1.472 162 H HN 0.560 nan 8.280 nan 0.000 0.508 163 T N 4.766 119.183 114.554 -0.228 0.000 2.772 163 T HA 0.221 4.571 4.350 0.000 0.000 0.288 163 T C -0.331 174.226 174.700 -0.238 0.000 0.994 163 T CA -0.667 61.360 62.100 -0.121 0.000 0.951 163 T CB 0.064 68.949 68.868 0.030 0.000 0.933 163 T HN 0.232 nan 8.240 nan 0.000 0.447 164 F N 3.880 123.898 119.950 0.114 0.000 2.429 164 F HA 0.361 4.888 4.527 0.000 0.000 0.348 164 F C -1.699 174.155 175.800 0.089 0.000 1.109 164 F CA -2.395 55.657 58.000 0.087 0.000 1.232 164 F CB -0.070 38.981 39.000 0.085 0.000 1.157 164 F HN 0.323 nan 8.300 nan 0.000 0.564 165 P HA 0.094 nan 4.420 nan 0.000 0.267 165 P C -0.759 176.661 177.300 0.200 0.000 1.200 165 P CA -0.127 63.071 63.100 0.165 0.000 0.772 165 P CB 0.480 32.261 31.700 0.136 0.000 0.855 166 A N 2.718 125.648 122.820 0.183 0.000 2.386 166 A HA 0.407 4.727 4.320 0.000 0.000 0.248 166 A C -0.297 177.448 177.584 0.268 0.000 1.082 166 A CA -0.136 52.045 52.037 0.241 0.000 0.789 166 A CB 0.167 19.304 19.000 0.228 0.000 1.025 166 A HN 0.373 nan 8.150 nan 0.000 0.490 167 V N 2.938 123.002 119.914 0.250 0.000 2.495 167 V HA 0.307 4.427 4.120 0.000 0.000 0.298 167 V C -0.235 175.900 176.094 0.068 0.000 1.031 167 V CA -0.757 61.641 62.300 0.164 0.000 0.871 167 V CB 1.574 33.448 31.823 0.085 0.000 0.988 167 V HN 0.799 nan 8.190 nan 0.000 0.432 168 L N 5.178 126.368 121.223 -0.054 0.000 2.260 168 L HA 0.539 4.879 4.340 0.000 0.000 0.289 168 L C -0.325 176.406 176.870 -0.231 0.000 1.057 168 L CA 0.207 54.809 54.840 -0.397 0.000 0.811 168 L CB 1.096 42.876 42.059 -0.466 0.000 1.184 168 L HN 0.962 nan 8.230 nan 0.000 0.429 169 Q N 4.009 123.665 119.800 -0.239 0.000 2.327 169 Q HA 0.428 4.768 4.340 0.000 0.000 0.270 169 Q C 0.140 176.040 176.000 -0.167 0.000 1.022 169 Q CA -0.192 55.522 55.803 -0.148 0.000 0.773 169 Q CB 1.286 29.968 28.738 -0.093 0.000 1.251 169 Q HN 0.963 nan 8.270 nan 0.000 0.457 170 S N 2.842 118.456 115.700 -0.143 0.000 4.116 170 S HA -0.218 4.252 4.470 0.000 0.000 0.623 170 S C 0.025 174.497 174.600 -0.213 0.000 1.933 170 S CA 1.246 59.359 58.200 -0.145 0.000 4.224 170 S CB -0.985 62.144 63.200 -0.118 0.000 0.208 170 S HN 0.928 nan 8.310 nan 0.000 0.527 171 D N 1.844 122.099 120.400 -0.241 0.000 2.402 171 D HA 0.400 5.040 4.640 0.000 0.000 0.216 171 D C -0.319 175.760 176.300 -0.368 0.000 1.128 171 D CA 0.297 54.073 54.000 -0.373 0.000 0.833 171 D CB 0.096 40.664 40.800 -0.387 0.000 0.971 171 D HN 0.185 nan 8.370 nan 0.000 0.503 172 L N 0.238 121.298 121.223 -0.272 0.000 2.370 172 L HA 0.393 4.733 4.340 0.000 0.000 0.266 172 L C -0.831 175.833 176.870 -0.344 0.000 1.002 172 L CA -1.053 53.670 54.840 -0.195 0.000 0.818 172 L CB 1.744 43.746 42.059 -0.094 0.000 1.325 172 L HN -0.188 nan 8.230 nan 0.000 0.418 173 Y N 0.192 120.306 120.300 -0.310 0.000 2.352 173 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 173 Y C 0.297 175.928 175.900 -0.447 0.000 1.166 173 Y CA -0.247 57.563 58.100 -0.483 0.000 1.182 173 Y CB 2.143 40.071 38.460 -0.886 0.000 1.216 173 Y HN 0.393 nan 8.280 nan 0.000 0.474 174 T N 4.951 119.521 114.554 0.026 0.000 2.921 174 T HA 0.634 4.984 4.350 0.000 0.000 0.297 174 T C -1.458 173.381 174.700 0.233 0.000 1.013 174 T CA -0.638 61.554 62.100 0.154 0.000 0.990 174 T CB 1.074 70.004 68.868 0.104 0.000 1.023 174 T HN 0.470 nan 8.240 nan 0.000 0.447 175 L N 0.746 122.150 121.223 0.302 0.000 2.397 175 L HA 1.052 5.392 4.340 0.000 0.000 0.251 175 L C -0.674 176.342 176.870 0.244 0.000 1.064 175 L CA -0.955 54.051 54.840 0.275 0.000 0.859 175 L CB 1.555 43.793 42.059 0.299 0.000 1.468 175 L HN 0.684 nan 8.230 nan 0.000 0.411 176 S N -0.653 115.221 115.700 0.290 0.000 2.607 176 S HA 0.885 5.355 4.470 0.000 0.000 0.273 176 S C -0.913 173.943 174.600 0.427 0.000 1.148 176 S CA -0.329 58.053 58.200 0.304 0.000 0.833 176 S CB 1.259 64.609 63.200 0.250 0.000 1.130 176 S HN 1.216 nan 8.310 nan 0.000 0.470 177 S N 0.780 116.722 115.700 0.403 0.000 2.575 177 S HA 0.750 5.220 4.470 0.000 0.000 0.278 177 S C -0.739 174.123 174.600 0.436 0.000 1.139 177 S CA -0.331 58.124 58.200 0.425 0.000 0.954 177 S CB 1.222 64.693 63.200 0.450 0.000 1.054 177 S HN 1.415 nan 8.310 nan 0.000 0.483 178 S N 2.859 118.722 115.700 0.271 0.000 2.593 178 S HA 0.865 5.335 4.470 0.000 0.000 0.297 178 S C -0.834 173.581 174.600 -0.308 0.000 1.112 178 S CA -0.708 57.521 58.200 0.048 0.000 1.043 178 S CB 1.654 64.946 63.200 0.153 0.000 1.054 178 S HN 1.026 nan 8.310 nan 0.000 0.516 179 V N 1.958 121.523 119.914 -0.580 0.000 2.612 179 V HA 0.583 4.703 4.120 0.000 0.000 0.301 179 V C -0.922 174.863 176.094 -0.514 0.000 1.059 179 V CA -0.136 61.701 62.300 -0.772 0.000 0.886 179 V CB 2.047 32.946 31.823 -1.541 0.000 1.007 179 V HN 1.135 nan 8.190 nan 0.000 0.426 180 T N 6.491 120.823 114.554 -0.370 0.000 2.795 180 T HA 0.728 5.078 4.350 0.000 0.000 0.282 180 T C -0.427 174.150 174.700 -0.206 0.000 0.980 180 T CA -0.133 61.819 62.100 -0.247 0.000 1.012 180 T CB 1.297 70.055 68.868 -0.183 0.000 0.936 180 T HN 1.178 nan 8.240 nan 0.000 0.457 181 V N 1.747 121.570 119.914 -0.151 0.000 3.181 181 V HA 0.774 4.894 4.120 0.000 0.000 0.308 181 V C -3.207 172.872 176.094 -0.025 0.000 1.214 181 V CA -3.342 58.905 62.300 -0.088 0.000 1.053 181 V CB 1.818 33.593 31.823 -0.079 0.000 1.069 181 V HN 0.456 nan 8.190 nan 0.000 0.441 182 P HA 0.248 nan 4.420 nan 0.000 0.267 182 P C 0.728 178.068 177.300 0.066 0.000 1.205 182 P CA 0.400 63.515 63.100 0.025 0.000 0.765 182 P CB 0.900 32.613 31.700 0.021 0.000 0.828 183 S N 1.580 117.322 115.700 0.070 0.000 2.440 183 S HA -0.148 4.322 4.470 0.000 0.000 0.238 183 S C 1.716 176.368 174.600 0.088 0.000 1.010 183 S CA 1.617 59.883 58.200 0.109 0.000 0.972 183 S CB -0.706 62.544 63.200 0.083 0.000 0.774 183 S HN 0.645 nan 8.310 nan 0.000 0.501 184 S N 0.475 116.209 115.700 0.057 0.000 2.561 184 S HA 0.025 4.495 4.470 0.000 0.000 0.225 184 S C 1.442 176.069 174.600 0.045 0.000 0.977 184 S CA 0.757 58.979 58.200 0.036 0.000 0.926 184 S CB -0.382 62.832 63.200 0.024 0.000 0.769 184 S HN 0.387 nan 8.310 nan 0.000 0.533 185 T N -0.021 114.581 114.554 0.081 0.000 3.039 185 T HA 0.204 4.554 4.350 0.000 0.000 0.250 185 T C -0.374 174.426 174.700 0.167 0.000 1.052 185 T CA 0.228 62.391 62.100 0.104 0.000 1.125 185 T CB -0.009 68.922 68.868 0.106 0.000 0.908 185 T HN 0.663 nan 8.240 nan 0.000 0.473 186 W N 2.908 124.208 121.300 0.000 0.000 2.883 186 W HA 0.443 5.103 4.660 0.000 0.000 0.335 186 W C -2.324 174.199 176.519 0.008 0.000 1.083 186 W CA -2.226 55.124 57.345 0.008 0.000 1.233 186 W CB 1.631 31.095 29.460 0.005 0.000 1.412 186 W HN -0.216 nan 8.180 nan 0.000 0.490 187 P HA -0.071 nan 4.420 nan 0.000 0.249 187 P C 1.157 178.197 177.300 -0.435 0.000 1.241 187 P CA 1.043 63.412 63.100 -1.218 0.000 0.781 187 P CB 0.095 31.043 31.700 -1.254 0.000 1.088 188 S N -0.838 114.728 115.700 -0.223 0.000 2.374 188 S HA -0.137 4.333 4.470 0.000 0.000 0.227 188 S C 1.007 175.581 174.600 -0.044 0.000 1.037 188 S CA 0.977 59.115 58.200 -0.102 0.000 1.024 188 S CB -0.590 62.581 63.200 -0.049 0.000 0.861 188 S HN 0.171 nan 8.310 nan 0.000 0.456 189 E N 0.970 121.178 120.200 0.014 0.000 2.232 189 E HA 0.442 4.792 4.350 0.000 0.000 0.264 189 E C -0.746 175.932 176.600 0.131 0.000 0.973 189 E CA -0.422 56.018 56.400 0.067 0.000 0.849 189 E CB 1.333 31.086 29.700 0.088 0.000 1.198 189 E HN 0.121 nan 8.360 nan 0.000 0.407 190 T N 0.882 115.512 114.554 0.128 0.000 2.851 190 T HA 0.304 4.654 4.350 0.000 0.000 0.298 190 T C -0.207 174.626 174.700 0.221 0.000 0.977 190 T CA -0.251 61.950 62.100 0.169 0.000 1.126 190 T CB 0.391 69.327 68.868 0.113 0.000 0.916 190 T HN 0.074 nan 8.240 nan 0.000 0.529 191 V N 4.344 124.434 119.914 0.293 0.000 2.482 191 V HA 0.495 4.615 4.120 0.000 0.000 0.295 191 V C -0.108 176.155 176.094 0.283 0.000 1.026 191 V CA -0.781 61.691 62.300 0.287 0.000 0.856 191 V CB 2.019 33.993 31.823 0.251 0.000 1.001 191 V HN 1.001 nan 8.190 nan 0.000 0.424 192 T N 3.042 117.742 114.554 0.242 0.000 2.886 192 T HA 0.422 4.772 4.350 0.000 0.000 0.292 192 T C -0.261 174.356 174.700 -0.137 0.000 1.012 192 T CA -0.526 61.624 62.100 0.083 0.000 0.982 192 T CB 1.478 70.363 68.868 0.028 0.000 1.018 192 T HN 0.924 nan 8.240 nan 0.000 0.451 193 c N 2.978 121.271 118.600 -0.511 0.000 2.330 193 c HA 0.658 5.228 4.570 0.000 0.000 0.344 193 c C -0.024 173.753 174.090 -0.522 0.000 1.273 193 c CA -1.160 54.543 56.329 -1.043 0.000 1.879 193 c CB -0.489 41.059 42.510 -1.604 0.000 2.376 193 c HN 0.777 nan 8.230 nan 0.000 0.534 194 N N 3.064 121.504 118.700 -0.433 0.000 2.457 194 N HA 0.414 5.154 4.740 0.000 0.000 0.250 194 N C -1.021 174.341 175.510 -0.246 0.000 0.982 194 N CA -0.214 52.685 53.050 -0.251 0.000 0.941 194 N CB 1.905 40.295 38.487 -0.162 0.000 1.120 194 N HN 0.642 nan 8.380 nan 0.000 0.505 195 V N 1.365 121.153 119.914 -0.211 0.000 2.384 195 V HA 0.621 4.741 4.120 0.000 0.000 0.287 195 V C 0.050 176.059 176.094 -0.142 0.000 1.020 195 V CA -0.795 61.388 62.300 -0.195 0.000 0.850 195 V CB 1.229 32.922 31.823 -0.217 0.000 0.987 195 V HN 0.741 nan 8.190 nan 0.000 0.436 196 A N 3.315 126.061 122.820 -0.122 0.000 2.337 196 A HA 0.775 5.095 4.320 0.000 0.000 0.329 196 A C -0.919 176.642 177.584 -0.039 0.000 1.146 196 A CA -0.471 51.523 52.037 -0.073 0.000 0.800 196 A CB 0.918 19.881 19.000 -0.062 0.000 1.220 196 A HN 0.955 nan 8.150 nan 0.000 0.472 197 H N 3.280 122.267 119.070 -0.139 0.000 2.716 197 H HA 0.428 4.984 4.556 0.000 0.000 0.260 197 H C -2.466 172.813 175.328 -0.081 0.000 1.280 197 H CA -2.136 53.829 56.048 -0.139 0.000 1.506 197 H CB 1.266 30.943 29.762 -0.142 0.000 1.514 197 H HN 0.313 nan 8.280 nan 0.000 0.502 198 P HA -0.276 nan 4.420 nan 0.000 0.216 198 P C 1.423 178.530 177.300 -0.322 0.000 1.167 198 P CA 2.695 65.672 63.100 -0.206 0.000 0.914 198 P CB 0.122 31.739 31.700 -0.139 0.000 0.793 199 A N -0.149 122.368 122.820 -0.506 0.000 1.915 199 A HA -0.274 4.046 4.320 0.000 0.000 0.220 199 A C 2.217 179.603 177.584 -0.330 0.000 1.198 199 A CA 3.050 54.834 52.037 -0.420 0.000 0.647 199 A CB -1.726 17.018 19.000 -0.427 0.000 0.825 199 A HN 0.406 nan 8.150 nan 0.000 0.456 200 S N -1.983 113.454 115.700 -0.439 0.000 2.577 200 S HA 0.291 4.761 4.470 0.000 0.000 0.219 200 S C 0.565 175.118 174.600 -0.077 0.000 0.962 200 S CA 0.782 58.910 58.200 -0.121 0.000 0.921 200 S CB -0.350 62.901 63.200 0.084 0.000 0.789 200 S HN 1.038 nan 8.310 nan 0.000 0.497 201 S N 0.394 116.023 115.700 -0.119 0.000 3.641 201 S HA -0.135 4.335 4.470 0.000 0.000 0.346 201 S C 0.078 174.657 174.600 -0.034 0.000 1.074 201 S CA 0.975 59.134 58.200 -0.068 0.000 1.026 201 S CB -2.471 60.701 63.200 -0.047 0.000 0.908 201 S HN 0.737 nan 8.310 nan 0.000 0.479 202 T N 1.803 116.347 114.554 -0.016 0.000 2.856 202 T HA 0.556 4.906 4.350 0.000 0.000 0.283 202 T C -0.130 174.567 174.700 -0.006 0.000 1.008 202 T CA -0.601 61.504 62.100 0.008 0.000 0.997 202 T CB 1.510 70.408 68.868 0.050 0.000 0.992 202 T HN 0.192 nan 8.240 nan 0.000 0.454 203 K N 1.992 122.378 120.400 -0.025 0.000 2.397 203 K HA 0.708 5.028 4.320 0.000 0.000 0.253 203 K C -1.495 175.073 176.600 -0.054 0.000 0.932 203 K CA -0.759 55.501 56.287 -0.045 0.000 0.795 203 K CB 2.339 34.812 32.500 -0.044 0.000 1.159 203 K HN 0.276 nan 8.250 nan 0.000 0.424 204 V N 2.648 122.514 119.914 -0.080 0.000 2.577 204 V HA 0.260 4.380 4.120 0.000 0.000 0.303 204 V C -1.082 174.949 176.094 -0.105 0.000 1.042 204 V CA -0.944 61.304 62.300 -0.085 0.000 0.872 204 V CB 1.978 33.740 31.823 -0.103 0.000 0.998 204 V HN 0.710 nan 8.190 nan 0.000 0.423 205 D N 3.682 124.032 120.400 -0.083 0.000 2.381 205 D HA 0.429 5.069 4.640 0.000 0.000 0.235 205 D C -0.412 175.844 176.300 -0.073 0.000 1.068 205 D CA -0.520 53.425 54.000 -0.092 0.000 0.832 205 D CB 2.295 43.058 40.800 -0.063 0.000 1.101 205 D HN 0.321 nan 8.370 nan 0.000 0.515 206 K N 1.838 122.179 120.400 -0.099 0.000 2.307 206 K HA 0.226 4.546 4.320 0.000 0.000 0.263 206 K C -0.477 176.117 176.600 -0.012 0.000 0.973 206 K CA -0.729 55.529 56.287 -0.048 0.000 0.846 206 K CB 1.219 33.688 32.500 -0.053 0.000 1.100 206 K HN 0.099 nan 8.250 nan 0.000 0.438 207 K N 5.008 125.434 120.400 0.044 0.000 2.205 207 K HA 0.288 4.608 4.320 0.000 0.000 0.279 207 K C -0.599 176.092 176.600 0.151 0.000 1.027 207 K CA -0.402 55.946 56.287 0.101 0.000 0.932 207 K CB 0.569 33.130 32.500 0.102 0.000 1.032 207 K HN 0.624 nan 8.250 nan 0.000 0.466 208 I N 6.176 126.878 120.570 0.221 0.000 2.291 208 I HA 0.113 4.283 4.170 0.000 0.000 0.290 208 I C -0.160 176.238 176.117 0.469 0.000 1.050 208 I CA -0.895 60.564 61.300 0.265 0.000 1.245 208 I CB 1.098 39.192 38.000 0.157 0.000 1.405 208 I HN 0.356 nan 8.210 nan 0.000 0.478 209 V N 5.875 126.017 119.914 0.380 0.000 2.628 209 V HA 0.673 4.793 4.120 0.000 0.000 0.306 209 V C -2.321 174.011 176.094 0.397 0.000 1.045 209 V CA -1.985 60.528 62.300 0.355 0.000 0.905 209 V CB 1.363 33.289 31.823 0.172 0.000 0.997 209 V HN 0.487 nan 8.190 nan 0.000 0.436 210 P HA 0.222 nan 4.420 nan 0.000 0.269 210 P C -0.444 176.946 177.300 0.150 0.000 1.217 210 P CA -0.213 63.036 63.100 0.249 0.000 0.783 210 P CB 0.610 32.244 31.700 -0.109 0.000 0.898 211 R N 0.000 120.587 120.500 0.145 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.155 56.100 0.091 0.000 0.921 211 R CB 0.000 30.354 30.300 0.090 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535