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 2vir_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG DKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.722 176.000 -0.463 0.000 1.003 1 Q CA 0.000 55.607 55.803 -0.327 0.000 1.022 1 Q CB 0.000 28.523 28.738 -0.358 0.000 1.108 2 A N 0.207 122.780 122.820 -0.413 0.000 6.848 2 A HA 0.080 4.400 4.320 -0.000 0.000 0.247 2 A C -0.724 176.731 177.584 -0.216 0.000 2.199 2 A CA 0.178 51.968 52.037 -0.412 0.000 0.681 2 A CB -0.763 17.721 19.000 -0.860 0.000 1.069 2 A HN 1.186 nan 8.150 nan 0.000 0.381 3 V N -0.113 119.739 119.914 -0.103 0.000 2.559 3 V HA 0.445 4.565 4.120 -0.000 0.000 0.289 3 V C -0.011 176.126 176.094 0.072 0.000 1.036 3 V CA -0.262 62.041 62.300 0.004 0.000 0.887 3 V CB 1.448 33.275 31.823 0.008 0.000 1.022 3 V HN 1.273 nan 8.190 nan 0.000 0.442 4 V N 4.725 124.717 119.914 0.131 0.000 2.470 4 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 4 V C 0.737 176.902 176.094 0.119 0.000 1.040 4 V CA 0.209 62.598 62.300 0.148 0.000 1.008 4 V CB 1.277 33.203 31.823 0.172 0.000 0.990 4 V HN 1.012 nan 8.190 nan 0.000 0.477 5 T N 3.574 118.188 114.554 0.101 0.000 2.829 5 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 5 T C -0.724 174.032 174.700 0.094 0.000 0.999 5 T CA -0.890 61.266 62.100 0.092 0.000 0.983 5 T CB 1.830 70.744 68.868 0.076 0.000 0.968 5 T HN 0.776 nan 8.240 nan 0.000 0.446 6 Q N 0.512 120.370 119.800 0.096 0.000 2.462 6 Q HA 0.590 4.930 4.340 -0.000 0.000 0.285 6 Q C -1.427 174.628 176.000 0.091 0.000 1.035 6 Q CA -1.249 54.620 55.803 0.109 0.000 0.799 6 Q CB 1.196 30.013 28.738 0.131 0.000 1.452 6 Q HN 0.467 nan 8.270 nan 0.000 0.404 7 E N 0.859 121.115 120.200 0.093 0.000 2.653 7 E HA -0.070 4.280 4.350 -0.000 0.000 0.264 7 E C 0.144 176.776 176.600 0.053 0.000 0.949 7 E CA 0.882 57.321 56.400 0.065 0.000 0.953 7 E CB 0.497 30.233 29.700 0.059 0.000 0.925 7 E HN 0.630 nan 8.360 nan 0.000 0.475 8 S N 1.290 117.015 115.700 0.041 0.000 2.345 8 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 8 S C 0.509 175.124 174.600 0.025 0.000 1.031 8 S CA 1.056 59.277 58.200 0.034 0.000 0.996 8 S CB 0.132 63.352 63.200 0.033 0.000 0.882 8 S HN 0.679 nan 8.310 nan 0.000 0.445 9 A N -0.414 122.419 122.820 0.021 0.000 2.610 9 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 9 A C -1.966 175.621 177.584 0.006 0.000 1.086 9 A CA -0.544 51.501 52.037 0.015 0.000 0.677 9 A CB 1.138 20.142 19.000 0.006 0.000 1.278 9 A HN 0.210 nan 8.150 nan 0.000 0.414 10 L N 0.105 121.328 121.223 -0.001 0.000 2.482 10 L HA 0.734 5.074 4.340 -0.000 0.000 0.263 10 L C -0.358 176.497 176.870 -0.025 0.000 0.957 10 L CA 0.081 54.911 54.840 -0.016 0.000 0.836 10 L CB 2.560 44.605 42.059 -0.023 0.000 1.324 10 L HN 0.842 nan 8.230 nan 0.000 0.406 11 T N 2.198 116.731 114.554 -0.034 0.000 2.786 11 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 11 T C -0.609 174.069 174.700 -0.036 0.000 0.992 11 T CA -0.087 61.990 62.100 -0.038 0.000 0.954 11 T CB 0.886 69.720 68.868 -0.056 0.000 0.934 11 T HN 0.707 nan 8.240 nan 0.000 0.440 12 T N 2.725 117.261 114.554 -0.031 0.000 2.807 12 T HA 0.813 5.163 4.350 -0.000 0.000 0.277 12 T C -0.903 173.788 174.700 -0.015 0.000 1.006 12 T CA -0.516 61.564 62.100 -0.034 0.000 1.006 12 T CB 1.357 70.192 68.868 -0.054 0.000 1.274 12 T HN 0.694 nan 8.240 nan 0.000 0.569 13 S N 1.606 117.296 115.700 -0.017 0.000 2.599 13 S HA 0.668 5.138 4.470 -0.000 0.000 0.294 13 S C -2.932 171.661 174.600 -0.012 0.000 1.094 13 S CA -1.366 56.832 58.200 -0.002 0.000 0.931 13 S CB 1.439 64.638 63.200 -0.002 0.000 1.093 13 S HN 0.562 nan 8.310 nan 0.000 0.488 14 P HA 0.301 nan 4.420 nan 0.000 0.266 14 P C 1.068 178.355 177.300 -0.022 0.000 1.195 14 P CA 1.201 64.294 63.100 -0.011 0.000 0.768 14 P CB 0.224 31.924 31.700 0.000 0.000 0.838 15 G N 1.677 110.455 108.800 -0.035 0.000 2.659 15 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 15 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 15 G C 0.212 175.081 174.900 -0.052 0.000 1.226 15 G CA -0.316 44.760 45.100 -0.039 0.000 0.739 15 G HN 0.555 nan 8.290 nan 0.000 0.528 16 E N 0.816 120.986 120.200 -0.051 0.000 2.468 16 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 16 E C -0.371 176.179 176.600 -0.084 0.000 1.192 16 E CA 1.018 57.382 56.400 -0.059 0.000 1.016 16 E CB 0.167 29.835 29.700 -0.053 0.000 0.980 16 E HN 0.217 nan 8.360 nan 0.000 0.467 17 T N 1.436 115.938 114.554 -0.087 0.000 2.893 17 T HA 0.316 4.666 4.350 -0.000 0.000 0.324 17 T C -0.214 174.415 174.700 -0.117 0.000 1.082 17 T CA -0.635 61.398 62.100 -0.112 0.000 0.983 17 T CB 0.341 69.151 68.868 -0.096 0.000 1.005 17 T HN 0.325 nan 8.240 nan 0.000 0.475 18 V N 1.624 121.449 119.914 -0.149 0.000 2.863 18 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 18 V C 0.088 176.076 176.094 -0.177 0.000 1.061 18 V CA -0.599 61.613 62.300 -0.148 0.000 1.024 18 V CB 1.574 33.303 31.823 -0.156 0.000 1.049 18 V HN 0.688 nan 8.190 nan 0.000 0.471 19 T N 4.756 119.220 114.554 -0.150 0.000 3.066 19 T HA 0.481 4.831 4.350 -0.000 0.000 0.318 19 T C -0.637 173.984 174.700 -0.130 0.000 0.979 19 T CA -0.409 61.594 62.100 -0.161 0.000 1.025 19 T CB 0.770 69.572 68.868 -0.110 0.000 1.002 19 T HN 0.512 nan 8.240 nan 0.000 0.453 20 L N 3.579 124.687 121.223 -0.191 0.000 2.464 20 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 20 L C 1.277 178.187 176.870 0.066 0.000 1.199 20 L CA 0.005 54.816 54.840 -0.049 0.000 0.818 20 L CB 0.089 42.136 42.059 -0.020 0.000 1.102 20 L HN 0.796 nan 8.230 nan 0.000 0.473 21 T N -2.264 112.445 114.554 0.258 0.000 2.916 21 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 21 T C -0.689 174.255 174.700 0.407 0.000 1.064 21 T CA -0.735 61.543 62.100 0.297 0.000 1.011 21 T CB 1.838 70.800 68.868 0.157 0.000 1.152 21 T HN 0.625 nan 8.240 nan 0.000 0.510 22 c N 1.854 120.651 118.600 0.327 0.000 2.571 22 c HA 0.635 5.205 4.570 -0.000 0.000 0.343 22 c C -0.152 174.017 174.090 0.132 0.000 1.082 22 c CA -0.542 55.897 56.329 0.185 0.000 1.339 22 c CB -0.338 42.212 42.510 0.067 0.000 1.893 22 c HN 0.987 nan 8.230 nan 0.000 0.445 23 R N 2.430 122.996 120.500 0.110 0.000 2.536 23 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 23 R C -0.355 176.008 176.300 0.105 0.000 1.001 23 R CA -0.153 56.006 56.100 0.098 0.000 1.027 23 R CB 1.794 32.145 30.300 0.085 0.000 1.096 23 R HN 0.644 nan 8.270 nan 0.000 0.502 24 S N -0.007 115.758 115.700 0.108 0.000 2.498 24 S HA 0.085 4.555 4.470 -0.000 0.000 0.317 24 S C 1.095 175.746 174.600 0.085 0.000 1.090 24 S CA -0.629 57.655 58.200 0.139 0.000 1.089 24 S CB 1.337 64.654 63.200 0.194 0.000 0.997 24 S HN 0.724 nan 8.310 nan 0.000 0.470 25 S N 3.263 118.995 115.700 0.053 0.000 2.370 25 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 25 S C 1.678 176.282 174.600 0.007 0.000 1.033 25 S CA 1.930 60.141 58.200 0.017 0.000 1.011 25 S CB -1.406 61.787 63.200 -0.012 0.000 0.852 25 S HN 0.897 nan 8.310 nan 0.000 0.457 26 T N -1.108 113.442 114.554 -0.005 0.000 3.155 26 T HA 0.495 4.845 4.350 -0.000 0.000 0.264 26 T C 1.169 175.890 174.700 0.035 0.000 1.160 26 T CA 0.422 62.518 62.100 -0.007 0.000 1.075 26 T CB -0.818 68.018 68.868 -0.052 0.000 0.921 26 T HN 1.207 nan 8.240 nan 0.000 0.533 27 G N 0.584 109.415 108.800 0.050 0.000 2.236 27 G HA2 0.386 4.346 3.960 -0.000 0.000 0.231 27 G HA3 0.386 4.346 3.960 -0.000 0.000 0.231 27 G C -0.771 174.165 174.900 0.060 0.000 1.334 27 G CA -0.454 44.675 45.100 0.049 0.000 1.137 27 G HN 0.791 nan 8.290 nan 0.000 0.482 28 A N -0.776 122.074 122.820 0.050 0.000 2.340 28 A HA 0.657 4.977 4.320 -0.000 0.000 0.268 28 A C 0.394 178.006 177.584 0.046 0.000 1.100 28 A CA 0.164 52.229 52.037 0.047 0.000 0.803 28 A CB 0.965 19.985 19.000 0.035 0.000 1.043 28 A HN 1.699 nan 8.150 nan 0.000 0.488 29 V N 2.992 122.933 119.914 0.045 0.000 2.339 29 V HA 0.282 4.402 4.120 -0.000 0.000 0.261 29 V C 1.061 177.160 176.094 0.008 0.000 1.058 29 V CA 0.203 62.516 62.300 0.022 0.000 0.897 29 V CB 0.041 31.889 31.823 0.042 0.000 1.052 29 V HN 1.083 nan 8.190 nan 0.000 0.480 30 T N 2.805 117.345 114.554 -0.024 0.000 2.833 30 T HA 0.093 4.443 4.350 -0.000 0.000 0.292 30 T C 1.408 176.075 174.700 -0.056 0.000 1.031 30 T CA 0.483 62.566 62.100 -0.029 0.000 0.937 30 T CB 1.289 70.136 68.868 -0.035 0.000 1.256 30 T HN 0.614 nan 8.240 nan 0.000 0.551 31 T N 0.960 115.485 114.554 -0.049 0.000 3.023 31 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 31 T C 2.228 176.799 174.700 -0.214 0.000 1.093 31 T CA 0.999 63.071 62.100 -0.047 0.000 1.129 31 T CB -0.474 68.403 68.868 0.014 0.000 0.899 31 T HN 0.521 nan 8.240 nan 0.000 0.491 32 S N 1.619 117.168 115.700 -0.252 0.000 2.440 32 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 32 S C 1.739 175.851 174.600 -0.813 0.000 1.010 32 S CA 0.999 58.939 58.200 -0.433 0.000 0.972 32 S CB -0.382 62.703 63.200 -0.192 0.000 0.774 32 S HN 0.626 nan 8.310 nan 0.000 0.501 33 N N -0.304 118.060 118.700 -0.560 0.000 2.463 33 N HA 0.047 4.787 4.740 -0.000 0.000 0.181 33 N C -0.527 174.756 175.510 -0.378 0.000 1.078 33 N CA 0.307 53.063 53.050 -0.490 0.000 0.902 33 N CB -0.021 38.252 38.487 -0.357 0.000 0.970 33 N HN 0.286 nan 8.380 nan 0.000 0.451 34 Y N -1.017 119.256 120.300 -0.045 0.000 3.721 34 Y HA -0.280 4.270 4.550 -0.000 0.000 0.218 34 Y C 0.581 176.557 175.900 0.126 0.000 1.188 34 Y CA -0.475 57.625 58.100 0.001 0.000 1.607 34 Y CB -2.803 35.593 38.460 -0.107 0.000 1.496 34 Y HN 0.093 nan 8.280 nan 0.000 0.626 35 A N 1.056 123.983 122.820 0.179 0.000 2.570 35 A HA -0.085 4.235 4.320 -0.000 0.000 0.274 35 A C 0.751 178.437 177.584 0.170 0.000 0.943 35 A CA 1.015 53.133 52.037 0.134 0.000 0.983 35 A CB -0.114 18.993 19.000 0.180 0.000 0.802 35 A HN 0.553 nan 8.150 nan 0.000 0.456 36 N N 1.573 120.287 118.700 0.024 0.000 2.405 36 N HA 0.466 5.206 4.740 -0.000 0.000 0.299 36 N C -1.557 173.872 175.510 -0.135 0.000 1.075 36 N CA -0.234 52.819 53.050 0.004 0.000 0.884 36 N CB 1.087 39.459 38.487 -0.192 0.000 1.194 36 N HN 0.673 nan 8.380 nan 0.000 0.491 37 W N 2.665 124.034 121.300 0.115 0.000 2.391 37 W HA 0.389 5.049 4.660 -0.000 0.000 0.312 37 W C -0.443 176.189 176.519 0.189 0.000 1.003 37 W CA -0.524 56.931 57.345 0.183 0.000 1.375 37 W CB 1.035 30.615 29.460 0.200 0.000 1.253 37 W HN 0.020 nan 8.180 nan 0.000 0.416 38 V N 3.135 123.287 119.914 0.396 0.000 2.617 38 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 38 V C 0.024 176.326 176.094 0.347 0.000 1.048 38 V CA -0.852 61.662 62.300 0.357 0.000 0.964 38 V CB 1.709 33.770 31.823 0.397 0.000 1.004 38 V HN 0.408 nan 8.190 nan 0.000 0.466 39 Q N 3.084 122.981 119.800 0.162 0.000 2.368 39 Q HA 0.322 4.662 4.340 -0.000 0.000 0.263 39 Q C -0.441 175.490 176.000 -0.116 0.000 1.009 39 Q CA -0.393 55.334 55.803 -0.127 0.000 0.818 39 Q CB 1.166 29.754 28.738 -0.251 0.000 1.239 39 Q HN 0.854 nan 8.270 nan 0.000 0.464 40 E N 4.530 124.632 120.200 -0.164 0.000 2.130 40 E HA 0.158 4.508 4.350 -0.000 0.000 0.284 40 E C -0.729 175.687 176.600 -0.307 0.000 1.018 40 E CA -0.511 55.647 56.400 -0.404 0.000 0.817 40 E CB 0.677 30.093 29.700 -0.474 0.000 1.078 40 E HN 0.310 nan 8.360 nan 0.000 0.396 41 K N 3.925 124.164 120.400 -0.268 0.000 2.209 41 K HA 0.409 4.729 4.320 -0.000 0.000 0.238 41 K C -2.378 174.116 176.600 -0.176 0.000 1.028 41 K CA -2.208 53.976 56.287 -0.172 0.000 0.935 41 K CB 0.248 32.678 32.500 -0.116 0.000 1.162 41 K HN 0.441 nan 8.250 nan 0.000 0.485 42 P HA -0.098 nan 4.420 nan 0.000 0.264 42 P C -0.815 176.359 177.300 -0.209 0.000 1.179 42 P CA 0.911 63.925 63.100 -0.144 0.000 0.763 42 P CB 0.224 31.868 31.700 -0.094 0.000 0.806 43 D N 1.600 121.799 120.400 -0.335 0.000 2.723 43 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 43 D C -0.339 175.627 176.300 -0.557 0.000 1.138 43 D CA 0.935 54.605 54.000 -0.549 0.000 0.676 43 D CB -1.913 38.732 40.800 -0.258 0.000 1.069 43 D HN 0.784 nan 8.370 nan 0.000 0.430 44 H N -2.298 116.702 119.070 -0.116 0.000 2.262 44 H HA -0.135 4.421 4.556 -0.000 0.000 0.303 44 H C -0.007 175.278 175.328 -0.070 0.000 0.860 44 H CA 0.711 56.643 56.048 -0.193 0.000 1.000 44 H CB -1.511 28.245 29.762 -0.011 0.000 1.584 44 H HN 0.488 nan 8.280 nan 0.000 0.304 45 L N 3.366 124.548 121.223 -0.068 0.000 2.462 45 L HA 0.425 4.765 4.340 -0.000 0.000 0.255 45 L C -0.767 176.104 176.870 0.003 0.000 1.076 45 L CA -0.939 53.927 54.840 0.043 0.000 0.920 45 L CB 0.135 42.187 42.059 -0.011 0.000 1.214 45 L HN 0.298 nan 8.230 nan 0.000 0.472 46 F N 1.693 121.648 119.950 0.008 0.000 2.450 46 F HA 0.444 4.971 4.527 0.000 0.000 0.339 46 F C 0.939 176.734 175.800 -0.009 0.000 1.146 46 F CA 0.176 58.175 58.000 -0.001 0.000 1.267 46 F CB 1.397 40.381 39.000 -0.025 0.000 1.178 46 F HN 0.234 nan 8.300 nan 0.000 0.585 47 T N 0.927 115.587 114.554 0.177 0.000 2.971 47 T HA 0.497 4.847 4.350 -0.000 0.000 0.304 47 T C -0.092 174.660 174.700 0.087 0.000 1.038 47 T CA -0.862 61.288 62.100 0.083 0.000 1.007 47 T CB 1.510 70.385 68.868 0.010 0.000 1.055 47 T HN 0.881 nan 8.240 nan 0.000 0.451 48 G N 1.597 110.434 108.800 0.062 0.000 2.406 48 G HA2 0.461 4.421 3.960 -0.000 0.000 0.251 48 G HA3 0.461 4.421 3.960 -0.000 0.000 0.251 48 G C 0.297 175.225 174.900 0.046 0.000 1.271 48 G CA -0.177 44.962 45.100 0.065 0.000 0.859 48 G HN 0.536 nan 8.290 nan 0.000 0.540 49 L N 1.948 123.226 121.223 0.091 0.000 2.519 49 L HA 0.533 4.873 4.340 -0.000 0.000 0.194 49 L C 0.801 177.725 176.870 0.089 0.000 1.072 49 L CA 0.694 55.563 54.840 0.050 0.000 0.845 49 L CB -0.055 42.066 42.059 0.104 0.000 1.138 49 L HN 0.475 nan 8.230 nan 0.000 0.487 50 I N -1.476 119.207 120.570 0.188 0.000 2.769 50 I HA 0.598 4.768 4.170 -0.000 0.000 0.298 50 I C -0.490 175.755 176.117 0.213 0.000 1.128 50 I CA -0.652 60.766 61.300 0.197 0.000 1.031 50 I CB 2.206 40.351 38.000 0.243 0.000 1.235 50 I HN 0.075 nan 8.210 nan 0.000 0.423 51 G N 1.282 110.179 108.800 0.163 0.000 2.660 51 G HA2 0.519 4.479 3.960 -0.000 0.000 0.294 51 G HA3 0.519 4.479 3.960 -0.000 0.000 0.294 51 G C 0.238 175.226 174.900 0.147 0.000 1.369 51 G CA -0.238 44.948 45.100 0.144 0.000 0.912 51 G HN 1.065 nan 8.290 nan 0.000 0.479 52 G N -0.331 108.571 108.800 0.172 0.000 2.283 52 G HA2 0.010 3.970 3.960 -0.000 0.000 0.280 52 G HA3 0.010 3.970 3.960 -0.000 0.000 0.280 52 G C 1.054 176.071 174.900 0.195 0.000 1.029 52 G CA 1.497 46.707 45.100 0.183 0.000 0.840 52 G HN 2.083 nan 8.290 nan 0.000 0.505 53 T N -2.638 112.052 114.554 0.226 0.000 11.811 53 T HA -0.338 4.012 4.350 -0.000 0.000 0.388 53 T C 1.236 176.056 174.700 0.200 0.000 1.661 53 T CA 2.283 64.518 62.100 0.224 0.000 2.701 53 T CB -1.506 67.460 68.868 0.163 0.000 2.550 53 T HN 1.991 nan 8.240 nan 0.000 0.719 54 N N -0.150 118.638 118.700 0.146 0.000 1.997 54 N HA 0.223 4.963 4.740 -0.000 0.000 0.225 54 N C -0.728 174.833 175.510 0.085 0.000 1.383 54 N CA -0.396 52.717 53.050 0.105 0.000 0.770 54 N CB 0.130 38.663 38.487 0.077 0.000 1.178 54 N HN 0.226 nan 8.380 nan 0.000 0.515 55 N N 1.669 120.423 118.700 0.089 0.000 2.415 55 N HA 0.098 4.838 4.740 -0.000 0.000 0.250 55 N C -0.748 174.803 175.510 0.067 0.000 1.127 55 N CA -0.408 52.681 53.050 0.065 0.000 0.945 55 N CB 0.631 39.148 38.487 0.050 0.000 1.196 55 N HN 0.239 nan 8.380 nan 0.000 0.499 56 R N 2.260 122.796 120.500 0.060 0.000 2.458 56 R HA 0.199 4.539 4.340 -0.000 0.000 0.303 56 R C -0.261 176.061 176.300 0.037 0.000 1.013 56 R CA -0.313 55.822 56.100 0.057 0.000 1.026 56 R CB 0.224 30.560 30.300 0.060 0.000 0.948 56 R HN 0.523 nan 8.270 nan 0.000 0.417 57 A N 7.136 129.974 122.820 0.029 0.000 2.477 57 A HA 0.211 4.531 4.320 -0.000 0.000 0.246 57 A C -1.530 176.054 177.584 -0.001 0.000 1.078 57 A CA -1.337 50.708 52.037 0.012 0.000 0.770 57 A CB 0.176 19.182 19.000 0.009 0.000 1.011 57 A HN 0.767 nan 8.150 nan 0.000 0.494 58 P HA -0.319 nan 4.420 nan 0.000 0.214 58 P C 1.732 179.027 177.300 -0.007 0.000 0.989 58 P CA 2.789 65.889 63.100 -0.001 0.000 1.008 58 P CB -0.063 31.636 31.700 -0.002 0.000 0.747 59 G N -1.074 107.716 108.800 -0.017 0.000 2.475 59 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 59 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 59 G C 0.272 175.148 174.900 -0.041 0.000 1.125 59 G CA 0.382 45.468 45.100 -0.023 0.000 0.755 59 G HN 0.280 nan 8.290 nan 0.000 0.565 60 V N 2.753 122.623 119.914 -0.074 0.000 2.584 60 V HA 0.064 4.184 4.120 -0.000 0.000 0.303 60 V C -1.587 174.493 176.094 -0.023 0.000 1.035 60 V CA -0.940 61.272 62.300 -0.146 0.000 1.172 60 V CB 0.708 32.433 31.823 -0.164 0.000 0.896 60 V HN 0.132 nan 8.190 nan 0.000 0.486 61 P HA 0.147 nan 4.420 nan 0.000 0.269 61 P C 0.623 178.077 177.300 0.257 0.000 1.215 61 P CA 0.057 63.269 63.100 0.188 0.000 0.780 61 P CB 0.689 32.581 31.700 0.321 0.000 0.898 62 A N 3.698 126.612 122.820 0.157 0.000 2.024 62 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 62 A C 1.893 179.549 177.584 0.120 0.000 1.164 62 A CA 1.651 53.759 52.037 0.119 0.000 0.643 62 A CB -1.007 18.031 19.000 0.064 0.000 0.806 62 A HN 0.691 nan 8.150 nan 0.000 0.451 63 R N -1.709 118.856 120.500 0.108 0.000 2.293 63 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 63 R C -0.601 175.581 176.300 -0.197 0.000 1.091 63 R CA 0.523 56.581 56.100 -0.070 0.000 1.004 63 R CB -0.568 29.624 30.300 -0.180 0.000 0.865 63 R HN 0.345 nan 8.270 nan 0.000 0.469 64 F N 0.965 120.898 119.950 -0.029 0.000 2.404 64 F HA 0.383 4.910 4.527 -0.000 0.000 0.345 64 F C 0.361 176.124 175.800 -0.061 0.000 1.110 64 F CA -0.702 57.266 58.000 -0.053 0.000 1.130 64 F CB 1.795 40.788 39.000 -0.012 0.000 1.129 64 F HN -0.109 nan 8.300 nan 0.000 0.500 65 S N 1.701 117.412 115.700 0.019 0.000 2.547 65 S HA 0.785 5.255 4.470 -0.000 0.000 0.281 65 S C -0.418 174.139 174.600 -0.071 0.000 1.118 65 S CA -0.593 57.601 58.200 -0.011 0.000 0.947 65 S CB 1.231 64.409 63.200 -0.036 0.000 1.053 65 S HN 0.921 nan 8.310 nan 0.000 0.482 66 G N 1.749 110.535 108.800 -0.023 0.000 2.371 66 G HA2 0.668 4.628 3.960 -0.000 0.000 0.326 66 G HA3 0.668 4.628 3.960 -0.000 0.000 0.326 66 G C -0.491 174.421 174.900 0.019 0.000 1.127 66 G CA -0.170 44.918 45.100 -0.020 0.000 0.885 66 G HN 1.365 nan 8.290 nan 0.000 0.477 67 S N 0.724 116.448 115.700 0.040 0.000 2.615 67 S HA 0.553 5.023 4.470 -0.000 0.000 0.268 67 S C -1.668 172.982 174.600 0.084 0.000 1.146 67 S CA -0.936 57.295 58.200 0.052 0.000 0.818 67 S CB 1.282 64.491 63.200 0.015 0.000 1.111 67 S HN 0.467 nan 8.310 nan 0.000 0.465 68 L N 1.801 123.066 121.223 0.070 0.000 2.296 68 L HA 0.578 4.918 4.340 -0.000 0.000 0.286 68 L C -0.579 176.322 176.870 0.053 0.000 1.023 68 L CA -0.407 54.478 54.840 0.075 0.000 0.812 68 L CB 0.781 42.877 42.059 0.063 0.000 1.223 68 L HN 0.776 nan 8.230 nan 0.000 0.421 69 I N 3.267 123.870 120.570 0.056 0.000 2.460 69 I HA 0.445 4.615 4.170 -0.000 0.000 0.277 69 I C 0.895 177.037 176.117 0.042 0.000 1.057 69 I CA -0.018 61.305 61.300 0.039 0.000 1.179 69 I CB 1.012 39.031 38.000 0.032 0.000 1.329 69 I HN 0.863 nan 8.210 nan 0.000 0.478 70 G N 5.446 114.267 108.800 0.035 0.000 2.552 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 70 G C 0.376 175.300 174.900 0.040 0.000 1.174 70 G CA 0.369 45.490 45.100 0.034 0.000 0.955 70 G HN 0.675 nan 8.290 nan 0.000 0.546 71 D N 1.386 121.812 120.400 0.043 0.000 2.402 71 D HA 0.202 4.842 4.640 -0.000 0.000 0.216 71 D C 0.745 177.082 176.300 0.060 0.000 1.128 71 D CA 0.836 54.863 54.000 0.046 0.000 0.833 71 D CB 0.054 40.878 40.800 0.040 0.000 0.971 71 D HN 0.944 nan 8.370 nan 0.000 0.503 72 K N -0.624 119.820 120.400 0.074 0.000 2.443 72 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 72 K C -0.925 175.753 176.600 0.130 0.000 0.972 72 K CA -1.123 55.224 56.287 0.100 0.000 0.833 72 K CB 2.258 34.821 32.500 0.105 0.000 1.317 72 K HN -0.103 nan 8.250 nan 0.000 0.441 73 A N 0.779 123.710 122.820 0.185 0.000 2.279 73 A HA 0.791 5.111 4.320 -0.000 0.000 0.303 73 A C -0.685 177.120 177.584 0.368 0.000 1.108 73 A CA -0.313 51.883 52.037 0.265 0.000 0.830 73 A CB 0.851 20.041 19.000 0.316 0.000 1.106 73 A HN 0.929 nan 8.150 nan 0.000 0.493 74 A N -0.168 122.829 122.820 0.294 0.000 2.566 74 A HA 0.760 5.080 4.320 -0.000 0.000 0.292 74 A C -1.468 175.934 177.584 -0.303 0.000 1.112 74 A CA -0.438 51.653 52.037 0.090 0.000 0.707 74 A CB 1.413 20.418 19.000 0.009 0.000 1.302 74 A HN 1.954 nan 8.150 nan 0.000 0.409 75 L N -0.068 120.763 121.223 -0.653 0.000 2.431 75 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 75 L C -0.999 175.598 176.870 -0.456 0.000 0.978 75 L CA 0.233 54.597 54.840 -0.794 0.000 0.822 75 L CB 2.412 43.598 42.059 -1.454 0.000 1.310 75 L HN 0.601 nan 8.230 nan 0.000 0.409 76 T N 6.292 120.653 114.554 -0.322 0.000 2.906 76 T HA 0.559 4.909 4.350 -0.000 0.000 0.302 76 T C -0.248 174.263 174.700 -0.315 0.000 1.002 76 T CA -0.123 61.816 62.100 -0.269 0.000 0.988 76 T CB 0.573 69.330 68.868 -0.185 0.000 0.972 76 T HN 0.462 nan 8.240 nan 0.000 0.447 77 I N 3.146 123.481 120.570 -0.392 0.000 2.337 77 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 77 I C 0.482 176.388 176.117 -0.352 0.000 1.046 77 I CA -0.290 60.684 61.300 -0.543 0.000 1.324 77 I CB 0.887 38.541 38.000 -0.578 0.000 1.409 77 I HN 0.465 nan 8.210 nan 0.000 0.494 78 T N 5.362 119.728 114.554 -0.312 0.000 3.016 78 T HA 0.422 4.772 4.350 -0.000 0.000 0.335 78 T C 0.615 175.212 174.700 -0.170 0.000 1.176 78 T CA -0.205 61.778 62.100 -0.195 0.000 0.987 78 T CB 0.473 69.255 68.868 -0.144 0.000 1.073 78 T HN 1.023 nan 8.240 nan 0.000 0.547 79 G N 2.654 111.364 108.800 -0.149 0.000 2.526 79 G HA2 0.076 4.036 3.960 -0.000 0.000 0.225 79 G HA3 0.076 4.036 3.960 -0.000 0.000 0.225 79 G C 0.186 175.014 174.900 -0.121 0.000 1.120 79 G CA -0.557 44.477 45.100 -0.110 0.000 0.904 79 G HN 1.049 nan 8.290 nan 0.000 0.498 80 A N -0.133 122.605 122.820 -0.137 0.000 2.561 80 A HA 0.508 4.828 4.320 -0.000 0.000 0.234 80 A C 0.688 178.242 177.584 -0.050 0.000 1.055 80 A CA 0.829 52.796 52.037 -0.117 0.000 0.756 80 A CB 0.308 19.244 19.000 -0.108 0.000 0.986 80 A HN 0.703 nan 8.150 nan 0.000 0.505 81 Q N 0.005 119.798 119.800 -0.012 0.000 2.399 81 Q HA 0.357 4.697 4.340 -0.000 0.000 0.276 81 Q C 1.271 177.298 176.000 0.045 0.000 1.098 81 Q CA -0.037 55.777 55.803 0.019 0.000 0.827 81 Q CB 1.648 30.406 28.738 0.034 0.000 1.386 81 Q HN 0.933 nan 8.270 nan 0.000 0.443 82 T N -2.185 112.396 114.554 0.045 0.000 2.760 82 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 82 T C 0.964 175.710 174.700 0.076 0.000 1.047 82 T CA 1.886 64.022 62.100 0.059 0.000 1.139 82 T CB -0.313 68.583 68.868 0.046 0.000 0.855 82 T HN 0.774 nan 8.240 nan 0.000 0.471 83 E N 1.136 121.383 120.200 0.078 0.000 2.335 83 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 83 E C 0.378 177.068 176.600 0.151 0.000 1.150 83 E CA 0.111 56.568 56.400 0.095 0.000 1.001 83 E CB -0.100 29.649 29.700 0.082 0.000 1.127 83 E HN 0.532 nan 8.360 nan 0.000 0.462 84 D N 0.954 121.455 120.400 0.168 0.000 2.500 84 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 84 D C -0.258 176.222 176.300 0.299 0.000 1.159 84 D CA -0.094 54.070 54.000 0.273 0.000 0.828 84 D CB 0.574 41.488 40.800 0.190 0.000 1.039 84 D HN 0.284 nan 8.370 nan 0.000 0.512 85 E N 1.386 121.702 120.200 0.193 0.000 2.417 85 E HA 0.314 4.664 4.350 -0.000 0.000 0.261 85 E C -0.613 176.093 176.600 0.177 0.000 1.000 85 E CA -0.076 56.431 56.400 0.177 0.000 0.919 85 E CB 0.476 30.253 29.700 0.129 0.000 0.955 85 E HN 0.158 nan 8.360 nan 0.000 0.455 86 A N 3.783 126.731 122.820 0.213 0.000 2.489 86 A HA 0.357 4.677 4.320 -0.000 0.000 0.293 86 A C -1.796 175.820 177.584 0.053 0.000 1.004 86 A CA -0.884 51.180 52.037 0.044 0.000 0.626 86 A CB 0.374 19.274 19.000 -0.166 0.000 1.345 86 A HN 0.437 nan 8.150 nan 0.000 0.447 87 I N 1.073 121.584 120.570 -0.100 0.000 2.315 87 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 87 I C -1.034 174.952 176.117 -0.219 0.000 1.006 87 I CA 0.105 61.341 61.300 -0.107 0.000 1.265 87 I CB 0.554 38.468 38.000 -0.142 0.000 1.387 87 I HN 0.438 nan 8.210 nan 0.000 0.475 88 Y N 6.569 126.825 120.300 -0.074 0.000 2.504 88 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 88 Y C -0.332 175.616 175.900 0.080 0.000 0.974 88 Y CA -0.524 57.654 58.100 0.130 0.000 1.232 88 Y CB 0.235 38.852 38.460 0.262 0.000 1.108 88 Y HN 0.324 nan 8.280 nan 0.000 0.509 89 F N 2.246 122.399 119.950 0.340 0.000 2.410 89 F HA 0.326 4.853 4.527 0.000 0.000 0.348 89 F C 0.525 176.393 175.800 0.114 0.000 1.106 89 F CA -0.644 57.524 58.000 0.279 0.000 1.163 89 F CB 0.699 39.906 39.000 0.345 0.000 1.129 89 F HN 0.395 nan 8.300 nan 0.000 0.516 90 c N 4.314 122.909 118.600 -0.007 0.000 2.319 90 c HA 0.909 5.479 4.570 -0.000 0.000 0.335 90 c C -0.199 173.723 174.090 -0.279 0.000 1.274 90 c CA -0.392 55.555 56.329 -0.636 0.000 1.806 90 c CB -0.876 41.064 42.510 -0.950 0.000 2.329 90 c HN 0.913 nan 8.230 nan 0.000 0.524 91 A N 6.575 129.155 122.820 -0.400 0.000 2.355 91 A HA 0.816 5.136 4.320 -0.000 0.000 0.317 91 A C -1.196 176.369 177.584 -0.031 0.000 1.094 91 A CA -0.527 51.262 52.037 -0.413 0.000 0.764 91 A CB 0.837 19.142 19.000 -1.158 0.000 1.230 91 A HN 0.950 nan 8.150 nan 0.000 0.448 92 L N 2.718 124.002 121.223 0.102 0.000 2.356 92 L HA 0.378 4.718 4.340 -0.000 0.000 0.277 92 L C -0.560 176.198 176.870 -0.188 0.000 0.996 92 L CA -0.540 54.279 54.840 -0.036 0.000 0.822 92 L CB 1.671 43.584 42.059 -0.244 0.000 1.256 92 L HN 0.873 nan 8.230 nan 0.000 0.413 93 W N 4.888 125.790 121.300 -0.663 0.000 2.311 93 W HA 0.296 4.956 4.660 -0.000 0.000 0.310 93 W C -1.826 174.219 176.519 -0.790 0.000 1.274 93 W CA -0.313 56.460 57.345 -0.953 0.000 1.215 93 W CB 0.781 29.562 29.460 -1.131 0.000 1.227 93 W HN 0.423 nan 8.180 nan 0.000 0.523 94 Y N 4.122 123.990 120.300 -0.720 0.000 2.609 94 Y HA 0.122 4.672 4.550 -0.000 0.000 0.350 94 Y C 0.542 176.000 175.900 -0.736 0.000 1.050 94 Y CA -0.879 56.895 58.100 -0.544 0.000 1.290 94 Y CB 0.526 38.825 38.460 -0.269 0.000 1.094 94 Y HN 0.422 nan 8.280 nan 0.000 0.583 95 S N 3.441 118.647 115.700 -0.823 0.000 3.477 95 S HA -0.264 4.206 4.470 -0.000 0.000 0.426 95 S C 0.292 174.357 174.600 -0.890 0.000 0.874 95 S CA 0.813 58.640 58.200 -0.622 0.000 1.341 95 S CB -1.195 61.894 63.200 -0.186 0.000 0.917 95 S HN 0.986 nan 8.310 nan 0.000 0.607 96 N N 0.100 117.720 118.700 -1.800 0.000 2.747 96 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 96 N C -0.542 174.266 175.510 -1.170 0.000 1.107 96 N CA 1.443 53.716 53.050 -1.295 0.000 0.707 96 N CB -1.061 37.132 38.487 -0.491 0.000 1.054 96 N HN 0.906 nan 8.380 nan 0.000 0.555 97 H N -1.773 116.754 119.070 -0.904 0.000 3.042 97 H HA 0.320 4.876 4.556 -0.000 0.000 0.345 97 H C -0.855 174.273 175.328 -0.334 0.000 1.052 97 H CA -0.543 55.279 56.048 -0.375 0.000 1.311 97 H CB 0.704 30.319 29.762 -0.245 0.000 1.810 97 H HN 0.121 nan 8.280 nan 0.000 0.505 98 W N 2.558 123.918 121.300 0.099 0.000 2.359 98 W HA 0.600 5.260 4.660 -0.000 0.000 0.344 98 W C -0.576 176.026 176.519 0.138 0.000 1.170 98 W CA -0.605 56.805 57.345 0.108 0.000 1.296 98 W CB 1.447 30.955 29.460 0.080 0.000 1.197 98 W HN 0.238 nan 8.180 nan 0.000 0.618 99 V N 3.500 123.680 119.914 0.443 0.000 2.559 99 V HA 0.213 4.333 4.120 -0.000 0.000 0.289 99 V C -0.546 175.708 176.094 0.266 0.000 1.036 99 V CA -1.069 61.448 62.300 0.361 0.000 0.887 99 V CB 0.031 32.107 31.823 0.421 0.000 1.022 99 V HN 0.316 nan 8.190 nan 0.000 0.442 100 F N 2.006 122.068 119.950 0.187 0.000 2.375 100 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 100 F C 1.364 177.258 175.800 0.156 0.000 1.176 100 F CA 0.614 58.698 58.000 0.140 0.000 1.142 100 F CB 0.741 39.787 39.000 0.076 0.000 1.275 100 F HN 0.529 nan 8.300 nan 0.000 0.544 101 G N -0.596 108.444 108.800 0.400 0.000 2.531 101 G HA2 0.425 4.385 3.960 -0.000 0.000 0.313 101 G HA3 0.425 4.385 3.960 -0.000 0.000 0.313 101 G C 0.846 175.960 174.900 0.355 0.000 1.238 101 G CA -0.385 44.880 45.100 0.275 0.000 0.994 101 G HN 0.874 nan 8.290 nan 0.000 0.493 102 G N -1.385 107.555 108.800 0.234 0.000 2.509 102 G HA2 0.432 4.392 3.960 -0.000 0.000 0.218 102 G HA3 0.432 4.392 3.960 -0.000 0.000 0.218 102 G C 1.051 176.062 174.900 0.185 0.000 1.124 102 G CA 1.078 46.315 45.100 0.228 0.000 0.776 102 G HN 2.022 nan 8.290 nan 0.000 0.547 103 G N -2.043 106.762 108.800 0.008 0.000 2.690 103 G HA2 0.140 4.099 3.960 -0.000 0.000 0.686 103 G HA3 0.140 4.099 3.960 -0.000 0.000 0.686 103 G C -0.549 174.216 174.900 -0.226 0.000 1.277 103 G CA -0.344 44.428 45.100 -0.546 0.000 0.799 103 G HN 0.626 nan 8.290 nan 0.000 0.613 104 T N 1.187 115.634 114.554 -0.178 0.000 2.841 104 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 104 T C -0.004 174.706 174.700 0.016 0.000 1.000 104 T CA -0.563 61.535 62.100 -0.004 0.000 0.977 104 T CB 1.776 70.708 68.868 0.106 0.000 0.979 104 T HN 0.755 nan 8.240 nan 0.000 0.446 105 K N 2.895 123.310 120.400 0.026 0.000 2.234 105 K HA 0.548 4.868 4.320 -0.000 0.000 0.277 105 K C -1.259 175.384 176.600 0.071 0.000 1.038 105 K CA -0.842 55.472 56.287 0.046 0.000 0.888 105 K CB 0.345 32.861 32.500 0.026 0.000 1.091 105 K HN 0.357 nan 8.250 nan 0.000 0.467 106 L N 4.438 125.738 121.223 0.129 0.000 2.287 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 106 L C -0.921 175.996 176.870 0.077 0.000 1.022 106 L CA 0.232 55.128 54.840 0.093 0.000 0.814 106 L CB 1.462 43.583 42.059 0.104 0.000 1.217 106 L HN 0.747 nan 8.230 nan 0.000 0.420 107 T N 4.053 118.624 114.554 0.028 0.000 2.907 107 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 107 T C -0.234 174.485 174.700 0.031 0.000 1.004 107 T CA -0.450 61.663 62.100 0.022 0.000 1.063 107 T CB 1.560 70.404 68.868 -0.041 0.000 0.992 107 T HN 0.327 nan 8.240 nan 0.000 0.483 108 V N 4.260 124.213 119.914 0.065 0.000 2.384 108 V HA 0.150 4.270 4.120 -0.000 0.000 0.257 108 V C -0.323 175.828 176.094 0.094 0.000 0.969 108 V CA -0.928 61.407 62.300 0.059 0.000 0.910 108 V CB 0.402 32.259 31.823 0.056 0.000 1.150 108 V HN 0.719 nan 8.190 nan 0.000 0.481 109 L N 3.024 124.306 121.223 0.099 0.000 3.021 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.301 109 L C 1.422 178.374 176.870 0.137 0.000 1.011 109 L CA 1.498 56.435 54.840 0.163 0.000 0.978 109 L CB -1.066 41.056 42.059 0.104 0.000 1.479 109 L HN 0.650 nan 8.230 nan 0.000 0.457 110 G N 3.392 112.283 108.800 0.152 0.000 3.228 110 G HA2 0.239 4.199 3.960 -0.000 0.000 0.245 110 G HA3 0.239 4.199 3.960 -0.000 0.000 0.245 110 G C 0.354 175.240 174.900 -0.022 0.000 1.051 110 G CA 0.239 45.368 45.100 0.048 0.000 0.809 110 G HN 0.636 nan 8.290 nan 0.000 0.531 111 Q N -0.314 119.454 119.800 -0.054 0.000 2.511 111 Q HA 0.629 4.969 4.340 -0.000 0.000 0.289 111 Q C -3.227 172.769 176.000 -0.007 0.000 1.021 111 Q CA -2.001 53.708 55.803 -0.157 0.000 0.785 111 Q CB 1.455 29.942 28.738 -0.418 0.000 1.472 111 Q HN -0.141 nan 8.270 nan 0.000 0.411 112 P HA -0.015 nan 4.420 nan 0.000 0.268 112 P C -1.071 176.363 177.300 0.223 0.000 1.205 112 P CA -0.275 62.882 63.100 0.096 0.000 0.771 112 P CB 0.543 32.271 31.700 0.046 0.000 0.858 113 K N 2.354 122.897 120.400 0.239 0.000 2.484 113 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 113 K C -0.348 176.413 176.600 0.268 0.000 1.013 113 K CA 0.558 57.012 56.287 0.278 0.000 1.029 113 K CB 0.099 32.681 32.500 0.137 0.000 0.902 113 K HN 0.324 nan 8.250 nan 0.000 0.481 114 S N 2.278 118.192 115.700 0.357 0.000 2.500 114 S HA 0.328 4.798 4.470 -0.000 0.000 0.301 114 S C -1.111 173.670 174.600 0.300 0.000 1.092 114 S CA -0.678 57.685 58.200 0.271 0.000 1.030 114 S CB 1.359 64.705 63.200 0.243 0.000 1.031 114 S HN 0.625 nan 8.310 nan 0.000 0.483 115 S N 5.068 120.896 115.700 0.214 0.000 2.562 115 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 115 S C -2.325 172.335 174.600 0.099 0.000 1.281 115 S CA -0.925 57.392 58.200 0.195 0.000 1.045 115 S CB 0.831 64.123 63.200 0.153 0.000 0.962 115 S HN 0.650 nan 8.310 nan 0.000 0.503 116 P HA 0.183 nan 4.420 nan 0.000 0.272 116 P C -0.951 176.337 177.300 -0.020 0.000 1.240 116 P CA -0.432 62.638 63.100 -0.050 0.000 0.791 116 P CB 0.508 32.032 31.700 -0.294 0.000 0.978 117 S N 0.450 116.145 115.700 -0.009 0.000 2.438 117 S HA 0.345 4.815 4.470 -0.000 0.000 0.316 117 S C 0.076 174.644 174.600 -0.055 0.000 1.084 117 S CA -0.596 57.596 58.200 -0.014 0.000 1.107 117 S CB 0.489 63.697 63.200 0.014 0.000 0.981 117 S HN 0.169 nan 8.310 nan 0.000 0.466 118 V N 3.535 123.399 119.914 -0.082 0.000 2.617 118 V HA 0.638 4.758 4.120 -0.000 0.000 0.298 118 V C 0.184 176.204 176.094 -0.123 0.000 1.048 118 V CA -0.380 61.849 62.300 -0.117 0.000 0.964 118 V CB 1.942 33.676 31.823 -0.148 0.000 1.004 118 V HN 0.857 nan 8.190 nan 0.000 0.466 119 T N 5.038 119.506 114.554 -0.144 0.000 2.991 119 T HA 0.470 4.820 4.350 -0.000 0.000 0.303 119 T C -1.304 173.250 174.700 -0.243 0.000 1.015 119 T CA -0.326 61.626 62.100 -0.247 0.000 1.007 119 T CB 1.440 70.119 68.868 -0.315 0.000 1.034 119 T HN 0.366 nan 8.240 nan 0.000 0.446 120 L N 3.900 124.970 121.223 -0.255 0.000 2.313 120 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 120 L C -1.721 175.072 176.870 -0.128 0.000 1.013 120 L CA -0.981 53.819 54.840 -0.067 0.000 0.816 120 L CB 0.470 42.536 42.059 0.011 0.000 1.236 120 L HN 0.559 nan 8.230 nan 0.000 0.419 121 F N 6.403 126.411 119.950 0.097 0.000 2.458 121 F HA 0.635 5.162 4.527 0.000 0.000 0.336 121 F C -1.918 173.910 175.800 0.047 0.000 1.114 121 F CA -1.644 56.394 58.000 0.063 0.000 0.987 121 F CB 1.566 40.589 39.000 0.038 0.000 1.130 121 F HN 0.422 nan 8.300 nan 0.000 0.458 122 P HA 0.231 nan 4.420 nan 0.000 0.279 122 P C -2.709 174.532 177.300 -0.100 0.000 1.252 122 P CA -1.725 61.421 63.100 0.077 0.000 0.811 122 P CB 0.616 32.428 31.700 0.186 0.000 1.035 123 P HA 0.013 nan 4.420 nan 0.000 0.268 123 P C -0.051 177.094 177.300 -0.258 0.000 1.205 123 P CA 0.196 63.035 63.100 -0.436 0.000 0.771 123 P CB 0.260 31.452 31.700 -0.847 0.000 0.858 124 S N 1.072 116.669 115.700 -0.172 0.000 2.548 124 S HA 0.105 4.575 4.470 -0.000 0.000 0.277 124 S C 1.564 176.114 174.600 -0.082 0.000 1.315 124 S CA -0.170 57.974 58.200 -0.094 0.000 1.050 124 S CB 0.312 63.463 63.200 -0.081 0.000 0.918 124 S HN 0.515 nan 8.310 nan 0.000 0.497 125 S N 2.806 118.488 115.700 -0.031 0.000 2.381 125 S HA -0.313 4.157 4.470 -0.000 0.000 0.230 125 S C 1.399 175.985 174.600 -0.023 0.000 1.052 125 S CA 1.810 60.007 58.200 -0.006 0.000 1.068 125 S CB -0.877 62.334 63.200 0.018 0.000 0.918 125 S HN 0.834 nan 8.310 nan 0.000 0.448 126 E N 1.515 121.697 120.200 -0.031 0.000 2.033 126 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 126 E C 2.193 178.764 176.600 -0.049 0.000 1.011 126 E CA 1.536 57.915 56.400 -0.034 0.000 0.815 126 E CB -0.386 29.292 29.700 -0.037 0.000 0.755 126 E HN 0.790 nan 8.360 nan 0.000 0.451 127 E N 0.428 120.583 120.200 -0.074 0.000 2.160 127 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 127 E C 1.983 178.529 176.600 -0.091 0.000 0.991 127 E CA 0.812 57.157 56.400 -0.092 0.000 0.810 127 E CB -0.088 29.537 29.700 -0.126 0.000 0.742 127 E HN 0.233 nan 8.360 nan 0.000 0.466 128 L N 0.653 121.819 121.223 -0.094 0.000 2.093 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 128 L C 2.391 179.252 176.870 -0.014 0.000 1.085 128 L CA 1.177 55.977 54.840 -0.066 0.000 0.755 128 L CB -0.286 41.742 42.059 -0.052 0.000 0.904 128 L HN 0.164 nan 8.230 nan 0.000 0.435 129 E N -0.392 119.801 120.200 -0.012 0.000 2.130 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 129 E C 1.626 178.223 176.600 -0.005 0.000 0.998 129 E CA 1.821 58.221 56.400 -0.000 0.000 0.806 129 E CB -0.168 29.530 29.700 -0.004 0.000 0.738 129 E HN 0.539 nan 8.360 nan 0.000 0.459 130 T N -1.612 112.931 114.554 -0.018 0.000 3.324 130 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 130 T C -0.077 174.612 174.700 -0.017 0.000 1.059 130 T CA 0.124 62.213 62.100 -0.019 0.000 0.951 130 T CB -0.558 68.292 68.868 -0.029 0.000 1.030 130 T HN 0.157 nan 8.240 nan 0.000 0.576 131 N N 0.742 119.438 118.700 -0.008 0.000 2.738 131 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 131 N C -0.886 174.619 175.510 -0.008 0.000 1.047 131 N CA 0.668 53.721 53.050 0.005 0.000 0.707 131 N CB -0.859 37.637 38.487 0.015 0.000 0.937 131 N HN 0.583 nan 8.380 nan 0.000 0.545 132 K N -0.303 120.074 120.400 -0.039 0.000 2.523 132 K HA 0.790 5.110 4.320 -0.000 0.000 0.257 132 K C -1.368 175.156 176.600 -0.126 0.000 0.932 132 K CA -0.666 55.583 56.287 -0.063 0.000 0.812 132 K CB 2.193 34.651 32.500 -0.070 0.000 1.326 132 K HN 0.096 nan 8.250 nan 0.000 0.433 133 A N 1.461 124.184 122.820 -0.161 0.000 2.359 133 A HA 0.607 4.927 4.320 -0.000 0.000 0.303 133 A C -1.020 176.397 177.584 -0.277 0.000 1.066 133 A CA -0.542 51.306 52.037 -0.316 0.000 0.730 133 A CB 1.487 20.201 19.000 -0.477 0.000 1.211 133 A HN 0.467 nan 8.150 nan 0.000 0.439 134 T N 4.421 118.806 114.554 -0.281 0.000 2.892 134 T HA 0.366 4.716 4.350 -0.000 0.000 0.311 134 T C -0.301 174.283 174.700 -0.194 0.000 1.033 134 T CA -0.405 61.567 62.100 -0.214 0.000 0.991 134 T CB 0.334 69.116 68.868 -0.143 0.000 0.981 134 T HN 0.487 nan 8.240 nan 0.000 0.457 135 L N 3.858 124.932 121.223 -0.249 0.000 2.410 135 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 135 L C 0.122 176.986 176.870 -0.010 0.000 1.144 135 L CA -0.029 54.715 54.840 -0.160 0.000 0.863 135 L CB 0.499 42.372 42.059 -0.310 0.000 1.140 135 L HN 0.363 nan 8.230 nan 0.000 0.463 136 V N 3.784 123.791 119.914 0.156 0.000 2.334 136 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 136 V C 0.022 176.301 176.094 0.307 0.000 1.016 136 V CA -0.545 61.869 62.300 0.190 0.000 0.832 136 V CB 1.903 33.828 31.823 0.171 0.000 0.999 136 V HN 0.914 nan 8.190 nan 0.000 0.439 137 c N 5.920 124.663 118.600 0.238 0.000 2.251 137 c HA 0.650 5.220 4.570 -0.000 0.000 0.323 137 c C 0.903 175.027 174.090 0.057 0.000 1.241 137 c CA -0.377 56.062 56.329 0.184 0.000 1.601 137 c CB -0.007 42.603 42.510 0.167 0.000 2.251 137 c HN 0.952 nan 8.230 nan 0.000 0.488 138 T N 4.955 119.566 114.554 0.095 0.000 2.781 138 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 138 T C -0.364 174.338 174.700 0.004 0.000 1.001 138 T CA -0.348 61.793 62.100 0.069 0.000 0.950 138 T CB 0.007 68.983 68.868 0.180 0.000 0.955 138 T HN 0.575 nan 8.240 nan 0.000 0.471 139 I N 4.575 125.117 120.570 -0.047 0.000 2.325 139 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 139 I C 0.967 177.080 176.117 -0.006 0.000 1.019 139 I CA -0.404 60.819 61.300 -0.129 0.000 1.302 139 I CB 0.988 38.800 38.000 -0.314 0.000 1.401 139 I HN 0.850 nan 8.210 nan 0.000 0.485 140 T N 0.384 114.971 114.554 0.055 0.000 2.865 140 T HA 0.299 4.649 4.350 -0.000 0.000 0.294 140 T C -0.137 174.730 174.700 0.278 0.000 1.119 140 T CA -0.691 61.539 62.100 0.217 0.000 1.007 140 T CB 1.894 70.846 68.868 0.140 0.000 1.225 140 T HN 0.679 nan 8.240 nan 0.000 0.515 141 D N 0.477 121.047 120.400 0.284 0.000 2.811 141 D HA -0.137 4.503 4.640 -0.000 0.000 0.231 141 D C -0.103 176.365 176.300 0.280 0.000 1.157 141 D CA 1.039 55.169 54.000 0.217 0.000 0.716 141 D CB -1.489 39.389 40.800 0.130 0.000 1.077 141 D HN 0.588 nan 8.370 nan 0.000 0.428 142 F N -0.483 119.490 119.950 0.038 0.000 2.378 142 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 142 F C -0.297 175.580 175.800 0.128 0.000 1.097 142 F CA -1.474 56.484 58.000 -0.070 0.000 1.079 142 F CB 0.664 39.396 39.000 -0.447 0.000 1.240 142 F HN -0.069 nan 8.300 nan 0.000 0.519 143 Y N 1.915 122.280 120.300 0.108 0.000 2.424 143 Y HA 0.404 4.953 4.550 -0.000 0.000 0.323 143 Y C -2.965 173.096 175.900 0.268 0.000 1.174 143 Y CA -2.470 55.681 58.100 0.085 0.000 1.060 143 Y CB 2.125 40.635 38.460 0.083 0.000 1.314 143 Y HN 0.565 nan 8.280 nan 0.000 0.439 144 P HA 0.166 nan 4.420 nan 0.000 0.274 144 P C 0.097 176.950 177.300 -0.746 0.000 1.246 144 P CA -0.033 62.240 63.100 -1.377 0.000 0.795 144 P CB 0.915 32.081 31.700 -0.889 0.000 1.006 145 G N 0.180 108.239 108.800 -1.236 0.000 2.764 145 G HA2 0.313 4.273 3.960 -0.000 0.000 0.278 145 G HA3 0.313 4.273 3.960 -0.000 0.000 0.278 145 G C -0.369 174.223 174.900 -0.513 0.000 0.686 145 G CA 0.152 44.309 45.100 -1.573 0.000 2.105 145 G HN 0.473 nan 8.290 nan 0.000 0.562 146 V N 2.533 122.463 119.914 0.027 0.000 2.809 146 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 146 V C -0.742 175.539 176.094 0.311 0.000 1.305 146 V CA -0.400 62.007 62.300 0.179 0.000 0.939 146 V CB 1.897 33.735 31.823 0.024 0.000 1.081 146 V HN 0.841 nan 8.190 nan 0.000 0.439 147 V N 2.939 122.958 119.914 0.174 0.000 3.181 147 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 147 V C -0.424 175.663 176.094 -0.012 0.000 1.214 147 V CA -0.651 61.654 62.300 0.008 0.000 1.053 147 V CB 2.082 33.709 31.823 -0.328 0.000 1.069 147 V HN 0.794 nan 8.190 nan 0.000 0.441 148 T N 1.055 115.579 114.554 -0.049 0.000 2.879 148 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 148 T C -0.887 173.763 174.700 -0.084 0.000 0.993 148 T CA -0.327 61.749 62.100 -0.038 0.000 0.975 148 T CB 1.622 70.474 68.868 -0.027 0.000 0.981 148 T HN 0.724 nan 8.240 nan 0.000 0.439 149 V N 3.875 123.749 119.914 -0.068 0.000 2.435 149 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 149 V C -0.600 175.438 176.094 -0.094 0.000 1.030 149 V CA -0.678 61.549 62.300 -0.121 0.000 0.881 149 V CB 1.825 33.602 31.823 -0.076 0.000 0.983 149 V HN 0.809 nan 8.190 nan 0.000 0.445 150 D N 2.853 123.129 120.400 -0.206 0.000 2.787 150 D HA 0.406 5.046 4.640 -0.000 0.000 0.246 150 D C -1.089 175.035 176.300 -0.294 0.000 1.150 150 D CA -0.206 53.716 54.000 -0.129 0.000 0.864 150 D CB 2.057 42.805 40.800 -0.087 0.000 1.481 150 D HN 0.406 nan 8.370 nan 0.000 0.509 151 W N 1.761 123.061 121.300 -0.001 0.000 2.516 151 W HA 0.436 5.096 4.660 0.000 0.000 0.343 151 W C 0.519 177.053 176.519 0.027 0.000 1.094 151 W CA -0.545 56.810 57.345 0.017 0.000 1.250 151 W CB 1.392 30.865 29.460 0.023 0.000 1.308 151 W HN -0.153 nan 8.180 nan 0.000 0.588 152 K N 1.923 122.488 120.400 0.276 0.000 2.468 152 K HA 0.603 4.923 4.320 -0.000 0.000 0.252 152 K C -1.654 175.086 176.600 0.233 0.000 0.932 152 K CA -1.064 55.327 56.287 0.174 0.000 0.794 152 K CB 2.456 34.993 32.500 0.061 0.000 1.241 152 K HN 0.191 nan 8.250 nan 0.000 0.428 153 V N 2.347 122.333 119.914 0.120 0.000 2.444 153 V HA 0.119 4.239 4.120 -0.000 0.000 0.294 153 V C -0.369 175.645 176.094 -0.133 0.000 1.022 153 V CA -0.634 61.660 62.300 -0.011 0.000 0.850 153 V CB 1.349 33.110 31.823 -0.104 0.000 0.992 153 V HN 0.824 nan 8.190 nan 0.000 0.426 154 D N 4.397 124.689 120.400 -0.181 0.000 2.701 154 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 154 D C 1.400 177.675 176.300 -0.041 0.000 1.155 154 D CA 1.883 55.825 54.000 -0.096 0.000 0.649 154 D CB -1.053 39.737 40.800 -0.016 0.000 1.050 154 D HN 1.358 nan 8.370 nan 0.000 0.425 155 G N -1.570 107.212 108.800 -0.031 0.000 2.396 155 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.242 155 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.242 155 G C 0.637 175.536 174.900 -0.002 0.000 1.069 155 G CA 1.286 46.379 45.100 -0.013 0.000 0.633 155 G HN 1.075 nan 8.290 nan 0.000 0.517 156 T N 1.152 115.705 114.554 -0.002 0.000 2.860 156 T HA 0.553 4.903 4.350 -0.000 0.000 0.299 156 T C -2.184 172.530 174.700 0.024 0.000 1.045 156 T CA -0.674 61.431 62.100 0.010 0.000 1.071 156 T CB 2.150 71.025 68.868 0.012 0.000 0.985 156 T HN 0.387 nan 8.240 nan 0.000 0.537 157 P HA 0.343 nan 4.420 nan 0.000 0.292 157 P C -0.612 176.730 177.300 0.070 0.000 1.287 157 P CA -0.561 62.572 63.100 0.054 0.000 0.800 157 P CB 1.027 32.751 31.700 0.040 0.000 0.945 158 V N 3.768 123.751 119.914 0.114 0.000 2.686 158 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 158 V C 1.367 177.522 176.094 0.101 0.000 1.057 158 V CA 0.308 62.678 62.300 0.116 0.000 1.012 158 V CB 0.876 32.809 31.823 0.183 0.000 1.006 158 V HN 0.746 nan 8.190 nan 0.000 0.477 159 T N 0.116 114.711 114.554 0.068 0.000 3.403 159 T HA 0.330 4.680 4.350 -0.000 0.000 0.308 159 T C -0.165 174.558 174.700 0.039 0.000 0.952 159 T CA -0.418 61.717 62.100 0.058 0.000 0.970 159 T CB -0.168 68.728 68.868 0.048 0.000 1.189 159 T HN 0.796 nan 8.240 nan 0.000 0.528 160 Q N -0.534 119.280 119.800 0.023 0.000 2.501 160 Q HA 0.627 4.967 4.340 -0.000 0.000 0.288 160 Q C 0.679 176.656 176.000 -0.037 0.000 1.051 160 Q CA -0.700 55.104 55.803 0.002 0.000 0.788 160 Q CB 1.014 29.756 28.738 0.007 0.000 1.469 160 Q HN 0.299 nan 8.270 nan 0.000 0.416 161 G N 1.032 109.805 108.800 -0.046 0.000 2.200 161 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 161 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 161 G C 0.158 174.974 174.900 -0.140 0.000 0.993 161 G CA 1.102 46.150 45.100 -0.087 0.000 0.701 161 G HN 0.809 nan 8.290 nan 0.000 0.524 162 M N -0.653 118.882 119.600 -0.108 0.000 2.336 162 M HA 0.902 5.382 4.480 -0.000 0.000 0.342 162 M C -0.798 175.513 176.300 0.019 0.000 1.128 162 M CA -0.756 54.468 55.300 -0.127 0.000 1.016 162 M CB 1.941 34.466 32.600 -0.125 0.000 1.665 162 M HN 0.018 nan 8.290 nan 0.000 0.445 163 E N 2.137 122.385 120.200 0.080 0.000 2.263 163 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 163 E C -1.711 175.005 176.600 0.193 0.000 0.884 163 E CA -0.214 56.271 56.400 0.141 0.000 0.766 163 E CB 2.060 31.855 29.700 0.157 0.000 1.196 163 E HN 0.812 nan 8.360 nan 0.000 0.416 164 T N 2.643 117.292 114.554 0.157 0.000 2.792 164 T HA 0.421 4.771 4.350 -0.000 0.000 0.280 164 T C -0.130 174.650 174.700 0.133 0.000 0.990 164 T CA -0.846 61.334 62.100 0.133 0.000 0.960 164 T CB 1.156 70.092 68.868 0.113 0.000 0.939 164 T HN 0.564 nan 8.240 nan 0.000 0.439 165 T N 1.474 116.110 114.554 0.136 0.000 2.860 165 T HA 0.331 4.681 4.350 -0.000 0.000 0.299 165 T C 0.276 175.056 174.700 0.134 0.000 1.045 165 T CA -0.626 61.561 62.100 0.146 0.000 1.071 165 T CB 0.681 69.644 68.868 0.158 0.000 0.985 165 T HN 0.479 nan 8.240 nan 0.000 0.537 166 Q N 1.605 121.487 119.800 0.135 0.000 2.368 166 Q HA 0.408 4.748 4.340 -0.000 0.000 0.237 166 Q C -2.406 173.704 176.000 0.183 0.000 0.987 166 Q CA -1.514 54.376 55.803 0.144 0.000 0.896 166 Q CB 0.345 29.160 28.738 0.129 0.000 1.241 166 Q HN 0.523 nan 8.270 nan 0.000 0.485 167 P HA 0.127 nan 4.420 nan 0.000 0.271 167 P C -1.352 176.106 177.300 0.262 0.000 1.218 167 P CA 0.054 63.355 63.100 0.335 0.000 0.780 167 P CB 1.058 32.985 31.700 0.378 0.000 0.901 168 S N 1.469 117.288 115.700 0.198 0.000 2.521 168 S HA 0.396 4.866 4.470 -0.000 0.000 0.295 168 S C -0.360 174.090 174.600 -0.251 0.000 1.098 168 S CA -0.716 57.495 58.200 0.018 0.000 0.999 168 S CB 1.247 64.462 63.200 0.025 0.000 1.034 168 S HN 0.212 nan 8.310 nan 0.000 0.483 169 K N 1.985 122.122 120.400 -0.439 0.000 2.380 169 K HA 0.191 4.511 4.320 -0.000 0.000 0.267 169 K C 0.157 176.516 176.600 -0.403 0.000 0.990 169 K CA 0.502 56.342 56.287 -0.745 0.000 0.946 169 K CB 0.292 32.507 32.500 -0.474 0.000 0.937 169 K HN 0.583 nan 8.250 nan 0.000 0.491 170 Q N 0.153 119.727 119.800 -0.375 0.000 2.385 170 Q HA 0.216 4.556 4.340 -0.000 0.000 0.262 170 Q C 1.080 176.994 176.000 -0.143 0.000 1.050 170 Q CA -0.260 55.431 55.803 -0.187 0.000 0.903 170 Q CB 1.426 30.088 28.738 -0.127 0.000 1.325 170 Q HN 0.835 nan 8.270 nan 0.000 0.485 171 S N 0.524 116.171 115.700 -0.088 0.000 2.345 171 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 171 S C 1.237 175.793 174.600 -0.072 0.000 1.031 171 S CA 1.710 59.868 58.200 -0.070 0.000 0.996 171 S CB -0.512 62.661 63.200 -0.045 0.000 0.882 171 S HN 0.775 nan 8.310 nan 0.000 0.445 172 N N 2.237 120.898 118.700 -0.065 0.000 2.575 172 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 172 N C 0.109 175.566 175.510 -0.089 0.000 1.200 172 N CA 0.684 53.696 53.050 -0.063 0.000 0.897 172 N CB -1.151 37.311 38.487 -0.041 0.000 0.990 172 N HN 0.474 nan 8.380 nan 0.000 0.449 173 N N -1.241 117.390 118.700 -0.115 0.000 2.863 173 N HA -0.181 4.559 4.740 -0.000 0.000 0.245 173 N C -0.337 175.126 175.510 -0.078 0.000 1.001 173 N CA 1.098 54.068 53.050 -0.134 0.000 0.901 173 N CB -0.861 37.557 38.487 -0.115 0.000 1.124 173 N HN 0.584 nan 8.380 nan 0.000 0.582 174 K N -0.806 119.569 120.400 -0.041 0.000 2.952 174 K HA 0.397 4.717 4.320 -0.000 0.000 0.323 174 K C -0.235 176.412 176.600 0.079 0.000 1.003 174 K CA 0.032 56.406 56.287 0.145 0.000 1.156 174 K CB 0.267 32.826 32.500 0.099 0.000 1.339 174 K HN -0.030 nan 8.250 nan 0.000 0.516 175 Y N -0.393 119.737 120.300 -0.283 0.000 2.581 175 Y HA 0.362 4.912 4.550 -0.000 0.000 0.345 175 Y C -0.342 175.454 175.900 -0.174 0.000 1.036 175 Y CA -1.093 56.702 58.100 -0.508 0.000 1.042 175 Y CB 1.724 39.424 38.460 -1.265 0.000 1.289 175 Y HN 0.428 nan 8.280 nan 0.000 0.471 176 M N 1.312 121.038 119.600 0.210 0.000 2.591 176 M HA 1.054 5.534 4.480 -0.000 0.000 0.306 176 M C -1.324 175.258 176.300 0.469 0.000 1.190 176 M CA -0.709 54.825 55.300 0.389 0.000 0.889 176 M CB 2.909 35.611 32.600 0.169 0.000 1.728 176 M HN 0.636 nan 8.290 nan 0.000 0.458 177 A N 0.894 123.929 122.820 0.359 0.000 2.568 177 A HA 0.950 5.270 4.320 -0.000 0.000 0.291 177 A C -1.308 176.326 177.584 0.082 0.000 1.159 177 A CA -0.437 51.735 52.037 0.226 0.000 0.679 177 A CB 1.635 20.762 19.000 0.212 0.000 1.285 177 A HN 1.081 nan 8.150 nan 0.000 0.428 178 S N -0.943 114.772 115.700 0.026 0.000 2.543 178 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 178 S C -1.242 173.258 174.600 -0.166 0.000 1.149 178 S CA 0.281 58.426 58.200 -0.091 0.000 0.866 178 S CB 1.573 64.716 63.200 -0.095 0.000 1.111 178 S HN 1.902 nan 8.310 nan 0.000 0.457 179 S N 1.579 117.111 115.700 -0.280 0.000 2.569 179 S HA 0.854 5.324 4.470 -0.000 0.000 0.280 179 S C -2.224 172.151 174.600 -0.373 0.000 1.111 179 S CA -0.407 57.715 58.200 -0.130 0.000 0.887 179 S CB 0.907 64.253 63.200 0.243 0.000 1.095 179 S HN 0.606 nan 8.310 nan 0.000 0.476 180 Y N 1.817 122.156 120.300 0.065 0.000 2.442 180 Y HA 0.682 5.232 4.550 0.000 0.000 0.344 180 Y C -0.683 174.940 175.900 -0.461 0.000 0.976 180 Y CA -0.929 57.086 58.100 -0.142 0.000 1.040 180 Y CB 1.664 40.063 38.460 -0.103 0.000 1.228 180 Y HN 0.510 nan 8.280 nan 0.000 0.451 181 L N 3.052 123.930 121.223 -0.575 0.000 2.325 181 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 181 L C -0.710 175.922 176.870 -0.398 0.000 1.004 181 L CA -0.266 54.131 54.840 -0.740 0.000 0.823 181 L CB 1.446 42.745 42.059 -1.266 0.000 1.236 181 L HN 0.677 nan 8.230 nan 0.000 0.415 182 T N 6.452 120.848 114.554 -0.263 0.000 2.788 182 T HA 0.728 5.078 4.350 -0.000 0.000 0.296 182 T C -0.654 173.966 174.700 -0.133 0.000 1.009 182 T CA -0.385 61.608 62.100 -0.178 0.000 0.949 182 T CB 0.559 69.350 68.868 -0.129 0.000 0.946 182 T HN 0.390 nan 8.240 nan 0.000 0.453 183 L N 0.437 121.591 121.223 -0.114 0.000 2.359 183 L HA 0.819 5.159 4.340 -0.000 0.000 0.256 183 L C 0.385 177.254 176.870 -0.002 0.000 1.026 183 L CA -1.271 53.549 54.840 -0.034 0.000 0.828 183 L CB 0.355 42.421 42.059 0.011 0.000 1.406 183 L HN 0.510 nan 8.230 nan 0.000 0.413 184 T N -2.082 112.498 114.554 0.042 0.000 2.913 184 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 184 T C 1.363 176.138 174.700 0.124 0.000 1.029 184 T CA -0.122 62.010 62.100 0.052 0.000 1.104 184 T CB 1.321 70.219 68.868 0.050 0.000 0.964 184 T HN 0.913 nan 8.240 nan 0.000 0.532 185 A N 3.170 126.059 122.820 0.116 0.000 1.915 185 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 185 A C 2.433 180.177 177.584 0.266 0.000 1.198 185 A CA 2.522 54.696 52.037 0.227 0.000 0.647 185 A CB -1.010 18.084 19.000 0.155 0.000 0.825 185 A HN 1.075 nan 8.150 nan 0.000 0.456 186 R N -0.290 120.302 120.500 0.154 0.000 2.094 186 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 186 R C 2.149 178.529 176.300 0.133 0.000 1.137 186 R CA 2.091 58.259 56.100 0.114 0.000 0.943 186 R CB -0.860 29.483 30.300 0.072 0.000 0.850 186 R HN 0.364 nan 8.270 nan 0.000 0.433 187 A N 1.065 123.984 122.820 0.166 0.000 2.015 187 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 187 A C 2.024 179.816 177.584 0.346 0.000 1.163 187 A CA 0.992 53.159 52.037 0.216 0.000 0.646 187 A CB -1.166 17.952 19.000 0.196 0.000 0.806 187 A HN 0.794 nan 8.150 nan 0.000 0.448 188 W N 0.984 122.371 121.300 0.144 0.000 2.467 188 W HA -0.079 4.581 4.660 -0.000 0.000 0.275 188 W C 1.154 177.817 176.519 0.239 0.000 1.239 188 W CA 1.379 58.843 57.345 0.198 0.000 1.266 188 W CB -0.093 29.412 29.460 0.074 0.000 1.112 188 W HN 0.507 nan 8.180 nan 0.000 0.576 189 E N 0.634 120.805 120.200 -0.050 0.000 2.112 189 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 189 E C 2.134 178.626 176.600 -0.181 0.000 0.979 189 E CA 0.736 57.003 56.400 -0.221 0.000 0.814 189 E CB -0.355 29.312 29.700 -0.056 0.000 0.762 189 E HN 0.083 nan 8.360 nan 0.000 0.460 190 R N 0.059 120.499 120.500 -0.101 0.000 2.316 190 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 190 R C 0.314 176.288 176.300 -0.543 0.000 1.137 190 R CA 0.890 56.834 56.100 -0.260 0.000 1.012 190 R CB 0.026 30.187 30.300 -0.231 0.000 0.859 190 R HN 0.225 nan 8.270 nan 0.000 0.474 191 H N -3.283 115.705 119.070 -0.137 0.000 2.907 191 H HA 0.135 4.690 4.556 -0.000 0.000 0.361 191 H C 0.067 175.164 175.328 -0.384 0.000 1.194 191 H CA -0.545 55.351 56.048 -0.252 0.000 1.152 191 H CB 2.015 31.586 29.762 -0.318 0.000 1.867 191 H HN -0.160 nan 8.280 nan 0.000 0.561 192 S N 0.473 116.030 115.700 -0.238 0.000 2.510 192 S HA 0.041 4.511 4.470 -0.000 0.000 0.230 192 S C 0.302 174.730 174.600 -0.288 0.000 1.066 192 S CA 0.427 58.477 58.200 -0.249 0.000 0.941 192 S CB 0.202 63.312 63.200 -0.150 0.000 0.829 192 S HN 0.646 nan 8.310 nan 0.000 0.530 193 S N 0.747 116.251 115.700 -0.327 0.000 2.473 193 S HA 0.739 5.209 4.470 -0.000 0.000 0.307 193 S C -1.503 172.893 174.600 -0.339 0.000 1.094 193 S CA -0.618 57.443 58.200 -0.231 0.000 1.070 193 S CB 1.115 64.251 63.200 -0.107 0.000 1.019 193 S HN 0.313 nan 8.310 nan 0.000 0.480 194 Y N 1.179 121.554 120.300 0.125 0.000 2.391 194 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 194 Y C 0.299 176.308 175.900 0.182 0.000 0.965 194 Y CA -0.585 57.635 58.100 0.201 0.000 1.067 194 Y CB 2.460 41.112 38.460 0.320 0.000 1.199 194 Y HN 0.974 nan 8.280 nan 0.000 0.450 195 S N 0.793 116.694 115.700 0.336 0.000 2.549 195 S HA 0.627 5.097 4.470 -0.000 0.000 0.280 195 S C -1.354 173.097 174.600 -0.249 0.000 1.109 195 S CA -0.860 57.379 58.200 0.064 0.000 0.905 195 S CB 1.502 64.698 63.200 -0.007 0.000 1.081 195 S HN 0.805 nan 8.310 nan 0.000 0.477 196 c N 2.960 121.225 118.600 -0.557 0.000 2.319 196 c HA 0.581 5.151 4.570 -0.000 0.000 0.323 196 c C -0.638 173.094 174.090 -0.597 0.000 1.277 196 c CA -0.123 55.538 56.329 -1.113 0.000 1.517 196 c CB 0.018 41.795 42.510 -1.223 0.000 2.206 196 c HN 0.942 nan 8.230 nan 0.000 0.486 197 Q N 4.828 124.309 119.800 -0.532 0.000 2.431 197 Q HA 0.402 4.742 4.340 -0.000 0.000 0.249 197 Q C -0.794 175.027 176.000 -0.298 0.000 1.025 197 Q CA -0.370 55.235 55.803 -0.331 0.000 0.835 197 Q CB 1.908 30.502 28.738 -0.239 0.000 1.207 197 Q HN 0.677 nan 8.270 nan 0.000 0.490 198 V N 3.186 122.938 119.914 -0.270 0.000 2.368 198 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 198 V C 0.098 176.084 176.094 -0.179 0.000 1.045 198 V CA -0.249 61.909 62.300 -0.238 0.000 0.899 198 V CB 0.974 32.641 31.823 -0.261 0.000 1.006 198 V HN 0.678 nan 8.190 nan 0.000 0.470 199 T N 4.308 118.780 114.554 -0.138 0.000 2.753 199 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 199 T C -0.526 174.174 174.700 0.001 0.000 0.981 199 T CA -0.297 61.752 62.100 -0.085 0.000 0.956 199 T CB 0.239 69.058 68.868 -0.081 0.000 0.936 199 T HN 0.798 nan 8.240 nan 0.000 0.463 200 H N 2.520 121.537 119.070 -0.088 0.000 3.013 200 H HA 0.340 4.896 4.556 -0.000 0.000 0.326 200 H C -0.406 174.920 175.328 -0.003 0.000 0.973 200 H CA -0.367 55.653 56.048 -0.046 0.000 1.369 200 H CB 0.465 30.194 29.762 -0.054 0.000 1.598 200 H HN 0.509 nan 8.280 nan 0.000 0.518 201 E N 4.074 124.101 120.200 -0.287 0.000 2.298 201 E HA -0.195 4.155 4.350 -0.000 0.000 0.235 201 E C 1.074 177.615 176.600 -0.097 0.000 1.167 201 E CA 1.221 57.459 56.400 -0.270 0.000 0.708 201 E CB -1.789 27.658 29.700 -0.422 0.000 1.236 201 E HN 1.233 nan 8.360 nan 0.000 0.386 202 G N -0.307 108.463 108.800 -0.049 0.000 2.900 202 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.223 202 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.223 202 G C 0.255 175.188 174.900 0.054 0.000 1.293 202 G CA 0.794 45.894 45.100 -0.000 0.000 0.792 202 G HN 0.607 nan 8.290 nan 0.000 0.527 203 H N 1.719 120.764 119.070 -0.041 0.000 2.546 203 H HA 0.680 5.236 4.556 -0.000 0.000 0.365 203 H C -0.023 175.292 175.328 -0.021 0.000 1.220 203 H CA 1.048 57.081 56.048 -0.026 0.000 1.386 203 H CB 1.084 30.837 29.762 -0.015 0.000 1.510 203 H HN 0.232 nan 8.280 nan 0.000 0.591 204 T N 3.173 117.315 114.554 -0.686 0.000 2.812 204 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 204 T C -0.935 173.439 174.700 -0.543 0.000 0.990 204 T CA -0.731 61.095 62.100 -0.458 0.000 0.960 204 T CB 1.017 69.670 68.868 -0.359 0.000 0.948 204 T HN 0.306 nan 8.240 nan 0.000 0.438 205 V N 4.325 124.080 119.914 -0.265 0.000 2.350 205 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 205 V C 0.092 176.082 176.094 -0.174 0.000 1.014 205 V CA -0.802 61.400 62.300 -0.164 0.000 0.831 205 V CB 1.157 32.938 31.823 -0.070 0.000 1.000 205 V HN 0.966 nan 8.190 nan 0.000 0.433 206 E N 5.249 125.353 120.200 -0.159 0.000 2.249 206 E HA 0.780 5.130 4.350 -0.000 0.000 0.263 206 E C -1.235 175.285 176.600 -0.132 0.000 0.950 206 E CA -1.197 55.100 56.400 -0.172 0.000 0.827 206 E CB 2.411 32.011 29.700 -0.168 0.000 1.220 206 E HN 0.238 nan 8.360 nan 0.000 0.411 207 K N 0.509 120.821 120.400 -0.147 0.000 2.443 207 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 207 K C -1.081 175.475 176.600 -0.074 0.000 0.972 207 K CA -0.786 55.440 56.287 -0.102 0.000 0.833 207 K CB 2.058 34.488 32.500 -0.116 0.000 1.317 207 K HN 0.844 nan 8.250 nan 0.000 0.441 208 S N 0.150 115.839 115.700 -0.019 0.000 2.596 208 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 208 S C -0.941 173.706 174.600 0.079 0.000 1.155 208 S CA -0.879 57.346 58.200 0.041 0.000 0.827 208 S CB 1.361 64.574 63.200 0.022 0.000 1.130 208 S HN 0.422 nan 8.310 nan 0.000 0.467 209 L N -1.593 119.718 121.223 0.147 0.000 2.503 209 L HA 1.049 5.389 4.340 -0.000 0.000 0.248 209 L C -0.350 176.608 176.870 0.148 0.000 1.126 209 L CA -0.625 54.311 54.840 0.160 0.000 0.929 209 L CB 0.974 43.169 42.059 0.226 0.000 1.544 209 L HN 1.195 nan 8.230 nan 0.000 0.404 210 S N 0.000 115.781 115.700 0.136 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.229 58.200 0.049 0.000 1.107 210 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517