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 1tcr_1_B DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LScNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADC 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 0.000 176.556 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.658 29.700 -0.071 0.000 0.812 2 A N 0.445 123.230 122.820 -0.058 0.000 2.626 2 A HA 0.718 4.992 4.320 -0.077 0.000 0.293 2 A C -1.429 176.146 177.584 -0.015 0.000 1.111 2 A CA 0.458 52.467 52.037 -0.047 0.000 0.874 2 A CB 0.451 19.446 19.000 -0.008 0.000 1.451 2 A HN 0.908 nan 8.150 nan 0.000 0.396 3 A N 0.732 123.537 122.820 -0.025 0.000 2.580 3 A HA 0.661 4.934 4.320 -0.077 0.000 0.301 3 A C -1.688 175.905 177.584 0.015 0.000 1.054 3 A CA -0.329 51.715 52.037 0.011 0.000 0.751 3 A CB 0.945 19.946 19.000 0.001 0.000 1.275 3 A HN 1.579 nan 8.150 nan 0.000 0.403 4 V N 2.031 121.975 119.914 0.051 0.000 2.488 4 V HA 0.646 4.720 4.120 -0.077 0.000 0.293 4 V C -0.347 175.777 176.094 0.051 0.000 1.027 4 V CA -0.261 62.069 62.300 0.050 0.000 0.862 4 V CB 1.905 33.774 31.823 0.077 0.000 1.008 4 V HN 0.972 nan 8.190 nan 0.000 0.428 5 T N 5.168 119.744 114.554 0.037 0.000 2.792 5 T HA 0.537 4.841 4.350 -0.077 0.000 0.280 5 T C -0.492 174.238 174.700 0.050 0.000 0.990 5 T CA -0.455 61.669 62.100 0.041 0.000 0.960 5 T CB 1.638 70.527 68.868 0.035 0.000 0.939 5 T HN 0.648 nan 8.240 nan 0.000 0.439 6 Q N 1.500 121.334 119.800 0.057 0.000 2.257 6 Q HA 0.756 5.050 4.340 -0.077 0.000 0.262 6 Q C -0.592 175.452 176.000 0.073 0.000 0.997 6 Q CA -0.886 54.978 55.803 0.102 0.000 0.873 6 Q CB 1.907 30.720 28.738 0.125 0.000 1.312 6 Q HN 0.799 nan 8.270 nan 0.000 0.450 7 S N 0.426 116.178 115.700 0.087 0.000 2.548 7 S HA 0.572 4.995 4.470 -0.077 0.000 0.278 7 S C -2.953 171.653 174.600 0.010 0.000 1.150 7 S CA -1.231 56.988 58.200 0.031 0.000 0.907 7 S CB 1.869 65.085 63.200 0.027 0.000 1.108 7 S HN 0.351 nan 8.310 nan 0.000 0.459 8 P HA 0.434 nan 4.420 nan 0.000 0.276 8 P C 0.146 177.405 177.300 -0.068 0.000 1.261 8 P CA -0.650 62.424 63.100 -0.043 0.000 0.800 8 P CB 0.807 32.474 31.700 -0.055 0.000 1.066 9 R N 0.032 120.470 120.500 -0.102 0.000 2.200 9 R HA 0.175 4.469 4.340 -0.077 0.000 0.208 9 R C 0.398 176.542 176.300 -0.261 0.000 1.033 9 R CA 0.770 56.776 56.100 -0.157 0.000 1.000 9 R CB -0.219 29.982 30.300 -0.166 0.000 0.906 9 R HN 0.560 nan 8.270 nan 0.000 0.462 10 N N 0.857 119.389 118.700 -0.279 0.000 2.235 10 N HA 0.260 4.954 4.740 -0.077 0.000 0.293 10 N C -1.300 174.107 175.510 -0.172 0.000 1.083 10 N CA -0.594 52.247 53.050 -0.349 0.000 0.801 10 N CB 2.859 41.068 38.487 -0.464 0.000 1.559 10 N HN -0.201 nan 8.380 nan 0.000 0.472 11 K N 0.586 120.911 120.400 -0.126 0.000 2.557 11 K HA 0.430 4.704 4.320 -0.077 0.000 0.257 11 K C -2.093 174.556 176.600 0.081 0.000 0.933 11 K CA -0.490 55.784 56.287 -0.021 0.000 0.820 11 K CB 1.444 33.903 32.500 -0.068 0.000 1.330 11 K HN 0.239 nan 8.250 nan 0.000 0.432 12 V N 2.493 122.444 119.914 0.062 0.000 2.487 12 V HA 0.935 5.009 4.120 -0.077 0.000 0.298 12 V C -0.517 175.607 176.094 0.050 0.000 1.028 12 V CA -0.579 61.758 62.300 0.063 0.000 0.860 12 V CB 1.195 33.036 31.823 0.031 0.000 0.991 12 V HN 0.906 nan 8.190 nan 0.000 0.427 13 A N 4.036 126.889 122.820 0.054 0.000 2.469 13 A HA 0.949 5.223 4.320 -0.077 0.000 0.299 13 A C -0.918 176.700 177.584 0.057 0.000 1.098 13 A CA -0.650 51.412 52.037 0.042 0.000 0.737 13 A CB 2.017 21.025 19.000 0.014 0.000 1.312 13 A HN 0.606 nan 8.150 nan 0.000 0.414 14 V N 0.554 120.495 119.914 0.046 0.000 2.713 14 V HA 0.392 4.466 4.120 -0.077 0.000 0.307 14 V C 0.618 176.731 176.094 0.031 0.000 1.052 14 V CA -0.465 61.863 62.300 0.048 0.000 0.967 14 V CB 1.815 33.662 31.823 0.040 0.000 1.019 14 V HN 0.953 nan 8.190 nan 0.000 0.459 15 T N 3.284 117.858 114.554 0.033 0.000 2.831 15 T HA 0.363 4.667 4.350 -0.077 0.000 0.291 15 T C 1.110 175.813 174.700 0.005 0.000 0.981 15 T CA 1.287 63.399 62.100 0.020 0.000 1.174 15 T CB 0.069 68.952 68.868 0.024 0.000 0.929 15 T HN 1.428 nan 8.240 nan 0.000 0.532 16 G N 2.633 111.429 108.800 -0.007 0.000 2.195 16 G HA2 -0.135 3.779 3.960 -0.077 0.000 0.224 16 G HA3 -0.135 3.779 3.960 -0.077 0.000 0.224 16 G C 0.502 175.391 174.900 -0.018 0.000 0.990 16 G CA -0.193 44.898 45.100 -0.014 0.000 0.639 16 G HN 1.102 nan 8.290 nan 0.000 0.514 17 G N -0.167 108.625 108.800 -0.014 0.000 2.634 17 G HA2 0.506 4.420 3.960 -0.077 0.000 0.255 17 G HA3 0.506 4.420 3.960 -0.077 0.000 0.255 17 G C -0.076 174.803 174.900 -0.035 0.000 1.205 17 G CA 0.368 45.458 45.100 -0.017 0.000 0.884 17 G HN 0.642 nan 8.290 nan 0.000 0.549 18 K N -0.530 119.848 120.400 -0.038 0.000 2.213 18 K HA 0.546 4.820 4.320 -0.077 0.000 0.270 18 K C -0.956 175.604 176.600 -0.066 0.000 1.002 18 K CA -0.458 55.797 56.287 -0.054 0.000 0.868 18 K CB 1.525 33.997 32.500 -0.046 0.000 1.093 18 K HN 0.205 nan 8.250 nan 0.000 0.454 19 V N 3.291 123.148 119.914 -0.094 0.000 2.656 19 V HA 0.486 4.559 4.120 -0.077 0.000 0.307 19 V C -0.897 175.100 176.094 -0.163 0.000 1.051 19 V CA -0.832 61.395 62.300 -0.121 0.000 0.893 19 V CB 2.253 33.992 31.823 -0.140 0.000 0.999 19 V HN 0.905 nan 8.190 nan 0.000 0.426 20 T N 5.700 120.153 114.554 -0.169 0.000 2.847 20 T HA 0.589 4.893 4.350 -0.077 0.000 0.291 20 T C -0.582 173.976 174.700 -0.238 0.000 0.998 20 T CA -0.346 61.633 62.100 -0.200 0.000 0.967 20 T CB 0.866 69.655 68.868 -0.133 0.000 0.954 20 T HN 0.371 nan 8.240 nan 0.000 0.441 21 L N 2.697 123.689 121.223 -0.385 0.000 2.275 21 L HA 0.585 4.879 4.340 -0.077 0.000 0.288 21 L C 0.360 177.105 176.870 -0.209 0.000 1.046 21 L CA -0.642 53.956 54.840 -0.403 0.000 0.805 21 L CB 1.367 42.932 42.059 -0.823 0.000 1.193 21 L HN 0.560 nan 8.230 nan 0.000 0.426 22 S N 1.402 117.129 115.700 0.045 0.000 2.593 22 S HA 0.560 4.984 4.470 -0.077 0.000 0.297 22 S C -0.854 173.958 174.600 0.353 0.000 1.112 22 S CA -0.566 57.742 58.200 0.181 0.000 1.043 22 S CB 2.095 65.346 63.200 0.085 0.000 1.054 22 S HN 0.708 nan 8.310 nan 0.000 0.516 23 c N 3.460 122.248 118.600 0.312 0.000 2.608 23 c HA 0.772 5.296 4.570 -0.077 0.000 0.325 23 c C -1.515 172.646 174.090 0.119 0.000 1.147 23 c CA -0.738 55.699 56.329 0.179 0.000 1.359 23 c CB 0.265 42.792 42.510 0.028 0.000 1.912 23 c HN 1.050 nan 8.230 nan 0.000 0.466 24 N N 3.711 122.453 118.700 0.070 0.000 2.295 24 N HA 0.628 5.322 4.740 -0.077 0.000 0.293 24 N C -1.150 174.375 175.510 0.024 0.000 1.040 24 N CA -0.377 52.703 53.050 0.050 0.000 0.840 24 N CB 1.477 39.991 38.487 0.044 0.000 1.468 24 N HN 0.815 nan 8.380 nan 0.000 0.478 25 Q N -0.192 119.613 119.800 0.009 0.000 2.345 25 Q HA 0.605 4.899 4.340 -0.077 0.000 0.268 25 Q C -0.792 175.179 176.000 -0.048 0.000 1.054 25 Q CA -0.939 54.853 55.803 -0.018 0.000 0.835 25 Q CB 1.722 30.447 28.738 -0.021 0.000 1.339 25 Q HN 0.617 nan 8.270 nan 0.000 0.447 26 T N -1.003 113.507 114.554 -0.073 0.000 3.327 26 T HA 0.391 4.695 4.350 -0.077 0.000 0.244 26 T C -0.358 174.247 174.700 -0.158 0.000 1.074 26 T CA -0.609 61.438 62.100 -0.088 0.000 1.156 26 T CB -0.381 68.451 68.868 -0.061 0.000 1.087 26 T HN 0.628 nan 8.240 nan 0.000 0.575 27 N N 1.782 120.339 118.700 -0.238 0.000 2.166 27 N HA 0.114 4.808 4.740 -0.077 0.000 0.213 27 N C 0.868 176.098 175.510 -0.467 0.000 1.222 27 N CA 0.094 52.868 53.050 -0.461 0.000 0.900 27 N CB 0.317 38.335 38.487 -0.781 0.000 1.055 27 N HN 0.542 nan 8.380 nan 0.000 0.515 28 N N 0.927 119.478 118.700 -0.249 0.000 2.857 28 N HA -0.235 4.459 4.740 -0.077 0.000 0.242 28 N C -0.725 174.738 175.510 -0.079 0.000 0.983 28 N CA 0.823 53.789 53.050 -0.140 0.000 0.934 28 N CB -2.027 36.394 38.487 -0.109 0.000 1.115 28 N HN 0.512 nan 8.380 nan 0.000 0.593 29 H N -0.118 118.917 119.070 -0.058 0.000 3.064 29 H HA -0.008 4.502 4.556 -0.077 0.000 0.329 29 H C 1.221 176.512 175.328 -0.061 0.000 1.020 29 H CA 0.428 56.447 56.048 -0.048 0.000 1.402 29 H CB 0.411 30.149 29.762 -0.039 0.000 1.379 29 H HN 0.290 nan 8.280 nan 0.000 0.594 30 N N 1.361 120.120 118.700 0.098 0.000 2.331 30 N HA -0.086 4.608 4.740 -0.077 0.000 0.180 30 N C -0.320 175.148 175.510 -0.070 0.000 1.019 30 N CA 0.662 53.722 53.050 0.017 0.000 0.881 30 N CB 0.276 38.791 38.487 0.046 0.000 0.972 30 N HN 0.511 nan 8.380 nan 0.000 0.435 31 N N 0.474 119.110 118.700 -0.107 0.000 2.443 31 N HA 0.340 5.034 4.740 -0.077 0.000 0.295 31 N C -0.821 174.402 175.510 -0.478 0.000 1.076 31 N CA 0.057 52.887 53.050 -0.368 0.000 0.919 31 N CB 1.879 40.139 38.487 -0.379 0.000 1.176 31 N HN 0.012 nan 8.380 nan 0.000 0.487 32 M N 1.797 120.914 119.600 -0.804 0.000 2.484 32 M HA 0.426 4.860 4.480 -0.077 0.000 0.289 32 M C -1.707 174.134 176.300 -0.764 0.000 1.206 32 M CA -0.678 54.255 55.300 -0.612 0.000 0.892 32 M CB 2.181 34.528 32.600 -0.420 0.000 1.712 32 M HN 0.435 nan 8.290 nan 0.000 0.462 33 Y N -0.875 119.424 120.300 -0.002 0.000 2.562 33 Y HA 0.549 5.053 4.550 -0.077 0.000 0.345 33 Y C -1.585 174.333 175.900 0.030 0.000 1.045 33 Y CA -1.279 56.902 58.100 0.135 0.000 1.028 33 Y CB 1.239 39.630 38.460 -0.115 0.000 1.297 33 Y HN 0.656 nan 8.280 nan 0.000 0.463 34 W N 1.817 123.307 121.300 0.317 0.000 2.538 34 W HA 0.664 5.278 4.660 -0.077 0.000 0.322 34 W C -1.447 175.093 176.519 0.035 0.000 1.028 34 W CA -0.513 56.930 57.345 0.164 0.000 1.228 34 W CB 1.284 30.736 29.460 -0.013 0.000 1.356 34 W HN 0.407 nan 8.180 nan 0.000 0.452 35 Y N 2.019 122.611 120.300 0.487 0.000 2.562 35 Y HA 0.631 5.134 4.550 -0.077 0.000 0.343 35 Y C 0.125 176.208 175.900 0.304 0.000 1.025 35 Y CA -1.476 56.817 58.100 0.321 0.000 1.082 35 Y CB 1.962 40.587 38.460 0.275 0.000 1.264 35 Y HN 0.300 nan 8.280 nan 0.000 0.478 36 R N 1.039 121.704 120.500 0.275 0.000 2.561 36 R HA 0.506 4.800 4.340 -0.077 0.000 0.297 36 R C -1.503 174.831 176.300 0.056 0.000 0.969 36 R CA -1.052 55.036 56.100 -0.019 0.000 0.879 36 R CB 1.974 32.063 30.300 -0.351 0.000 1.178 36 R HN 0.666 nan 8.270 nan 0.000 0.445 37 Q N 2.284 122.129 119.800 0.075 0.000 2.271 37 Q HA 0.244 4.538 4.340 -0.077 0.000 0.258 37 Q C -1.272 174.755 176.000 0.045 0.000 0.936 37 Q CA -0.493 55.354 55.803 0.073 0.000 0.909 37 Q CB 1.410 30.227 28.738 0.131 0.000 1.253 37 Q HN 0.617 nan 8.270 nan 0.000 0.440 38 D N 2.474 122.915 120.400 0.069 0.000 2.934 38 D HA 0.092 4.686 4.640 -0.077 0.000 0.230 38 D C -0.945 175.413 176.300 0.097 0.000 1.204 38 D CA -0.363 53.694 54.000 0.096 0.000 0.873 38 D CB 2.198 43.091 40.800 0.154 0.000 1.645 38 D HN 0.501 nan 8.370 nan 0.000 0.502 39 T N 0.036 114.631 114.554 0.067 0.000 2.822 39 T HA 0.326 4.630 4.350 -0.077 0.000 0.288 39 T C 1.289 175.984 174.700 -0.007 0.000 0.991 39 T CA 1.732 63.851 62.100 0.031 0.000 1.176 39 T CB -0.129 68.759 68.868 0.033 0.000 0.951 39 T HN 0.686 nan 8.240 nan 0.000 0.526 40 G N 4.244 113.015 108.800 -0.049 0.000 2.195 40 G HA2 -0.231 3.683 3.960 -0.077 0.000 0.246 40 G HA3 -0.231 3.683 3.960 -0.077 0.000 0.246 40 G C 0.418 175.173 174.900 -0.242 0.000 0.984 40 G CA 0.668 45.676 45.100 -0.154 0.000 0.633 40 G HN 0.853 nan 8.290 nan 0.000 0.525 41 H N -0.720 118.348 119.070 -0.003 0.000 3.398 41 H HA 0.449 4.958 4.556 -0.077 0.000 0.260 41 H C 1.798 177.115 175.328 -0.018 0.000 1.189 41 H CA 0.549 56.596 56.048 -0.002 0.000 1.145 41 H CB 1.024 30.794 29.762 0.014 0.000 1.599 41 H HN 1.196 nan 8.280 nan 0.000 0.615 42 G N 1.439 110.281 108.800 0.070 0.000 2.574 42 G HA2 -0.339 3.575 3.960 -0.077 0.000 0.286 42 G HA3 -0.339 3.575 3.960 -0.077 0.000 0.286 42 G C -0.320 174.573 174.900 -0.013 0.000 1.212 42 G CA 0.065 45.157 45.100 -0.014 0.000 0.979 42 G HN 0.168 nan 8.290 nan 0.000 0.557 43 L N 0.832 122.014 121.223 -0.069 0.000 2.295 43 L HA 0.633 4.927 4.340 -0.077 0.000 0.285 43 L C 0.732 177.660 176.870 0.097 0.000 1.035 43 L CA -0.560 54.257 54.840 -0.039 0.000 0.806 43 L CB 1.642 43.537 42.059 -0.273 0.000 1.214 43 L HN 0.490 nan 8.230 nan 0.000 0.426 44 R N 2.601 123.212 120.500 0.184 0.000 2.494 44 R HA 0.450 4.744 4.340 -0.077 0.000 0.305 44 R C -0.944 175.508 176.300 0.253 0.000 0.959 44 R CA -1.084 55.118 56.100 0.170 0.000 0.864 44 R CB 2.329 32.628 30.300 -0.001 0.000 1.159 44 R HN 0.330 nan 8.270 nan 0.000 0.446 45 L N 4.452 125.770 121.223 0.159 0.000 2.410 45 L HA 0.147 4.440 4.340 -0.077 0.000 0.273 45 L C 0.470 177.275 176.870 -0.108 0.000 1.152 45 L CA 0.746 55.471 54.840 -0.192 0.000 0.855 45 L CB 0.450 42.358 42.059 -0.252 0.000 1.129 45 L HN 0.731 nan 8.230 nan 0.000 0.463 46 I N 3.472 123.972 120.570 -0.117 0.000 2.685 46 I HA 0.137 4.261 4.170 -0.077 0.000 0.251 46 I C 0.395 176.353 176.117 -0.266 0.000 1.102 46 I CA -0.003 61.196 61.300 -0.169 0.000 1.442 46 I CB -0.059 37.798 38.000 -0.238 0.000 1.194 46 I HN 0.534 nan 8.210 nan 0.000 0.448 47 H N -1.029 118.135 119.070 0.156 0.000 2.990 47 H HA 0.477 4.987 4.556 -0.077 0.000 0.336 47 H C -1.655 173.958 175.328 0.474 0.000 1.306 47 H CA -0.517 55.691 56.048 0.267 0.000 1.118 47 H CB 2.470 32.371 29.762 0.231 0.000 1.856 47 H HN 0.031 nan 8.280 nan 0.000 0.538 48 Y N -1.649 118.854 120.300 0.338 0.000 2.750 48 Y HA 0.590 5.094 4.550 -0.077 0.000 0.335 48 Y C -1.311 174.372 175.900 -0.362 0.000 1.252 48 Y CA -0.930 57.142 58.100 -0.046 0.000 1.064 48 Y CB 1.342 39.703 38.460 -0.165 0.000 1.321 48 Y HN 0.505 nan 8.280 nan 0.000 0.451 49 S N -0.164 115.087 115.700 -0.748 0.000 2.540 49 S HA 0.487 4.911 4.470 -0.077 0.000 0.275 49 S C -1.423 172.845 174.600 -0.554 0.000 1.123 49 S CA -0.474 57.321 58.200 -0.676 0.000 0.907 49 S CB 0.762 63.481 63.200 -0.801 0.000 1.081 49 S HN 0.673 nan 8.310 nan 0.000 0.476 50 Y N 2.576 122.740 120.300 -0.227 0.000 2.462 50 Y HA 0.476 4.980 4.550 -0.076 0.000 0.261 50 Y C 1.329 177.152 175.900 -0.129 0.000 1.146 50 Y CA 0.603 58.627 58.100 -0.126 0.000 1.283 50 Y CB 0.863 39.296 38.460 -0.044 0.000 1.090 50 Y HN 0.872 nan 8.280 nan 0.000 0.526 51 G N -1.022 107.750 108.800 -0.048 0.000 2.442 51 G HA2 0.459 4.373 3.960 -0.077 0.000 0.296 51 G HA3 0.459 4.373 3.960 -0.077 0.000 0.296 51 G C -1.327 173.526 174.900 -0.077 0.000 1.564 51 G CA -0.590 44.480 45.100 -0.049 0.000 0.828 51 G HN 0.172 nan 8.290 nan 0.000 0.571 52 A N -0.225 122.558 122.820 -0.062 0.000 2.580 52 A HA 0.525 4.799 4.320 -0.077 0.000 0.244 52 A C 1.789 179.354 177.584 -0.032 0.000 1.045 52 A CA 2.132 54.141 52.037 -0.046 0.000 0.761 52 A CB -0.267 18.717 19.000 -0.027 0.000 0.962 52 A HN 2.913 nan 8.150 nan 0.000 0.512 53 G N 1.365 110.149 108.800 -0.025 0.000 2.279 53 G HA2 -0.136 3.778 3.960 -0.077 0.000 0.223 53 G HA3 -0.136 3.778 3.960 -0.077 0.000 0.223 53 G C 0.504 175.391 174.900 -0.021 0.000 1.015 53 G CA 0.714 45.804 45.100 -0.016 0.000 0.621 53 G HN 2.265 nan 8.290 nan 0.000 0.506 54 S N -0.491 115.185 115.700 -0.041 0.000 2.537 54 S HA 0.786 5.210 4.470 -0.077 0.000 0.301 54 S C -0.497 174.051 174.600 -0.087 0.000 1.092 54 S CA 0.433 58.605 58.200 -0.047 0.000 1.048 54 S CB 2.653 65.834 63.200 -0.032 0.000 1.053 54 S HN 1.343 nan 8.310 nan 0.000 0.501 55 T N 1.176 115.685 114.554 -0.074 0.000 2.886 55 T HA 0.534 4.838 4.350 -0.077 0.000 0.292 55 T C -1.830 172.792 174.700 -0.130 0.000 1.012 55 T CA -0.583 61.464 62.100 -0.089 0.000 0.982 55 T CB 1.227 70.093 68.868 -0.004 0.000 1.018 55 T HN 0.654 nan 8.240 nan 0.000 0.451 56 E N 3.468 123.490 120.200 -0.297 0.000 2.210 56 E HA 0.373 4.677 4.350 -0.077 0.000 0.266 56 E C -0.473 175.976 176.600 -0.252 0.000 0.883 56 E CA -0.869 55.285 56.400 -0.411 0.000 0.761 56 E CB 1.947 31.062 29.700 -0.976 0.000 1.156 56 E HN 0.631 nan 8.360 nan 0.000 0.412 57 K N 1.049 121.459 120.400 0.016 0.000 2.295 57 K HA 0.353 4.627 4.320 -0.077 0.000 0.270 57 K C 0.703 177.394 176.600 0.152 0.000 1.011 57 K CA -0.117 56.228 56.287 0.097 0.000 0.953 57 K CB 0.868 33.413 32.500 0.075 0.000 0.956 57 K HN 0.594 nan 8.250 nan 0.000 0.477 58 G N 0.919 109.741 108.800 0.038 0.000 2.695 58 G HA2 -0.007 3.906 3.960 -0.077 0.000 0.213 58 G HA3 -0.007 3.906 3.960 -0.077 0.000 0.213 58 G C 0.212 175.127 174.900 0.026 0.000 1.406 58 G CA -0.273 44.896 45.100 0.115 0.000 1.049 58 G HN 0.566 nan 8.290 nan 0.000 0.573 59 D N -0.260 120.141 120.400 0.002 0.000 2.194 59 D HA -0.039 4.555 4.640 -0.077 0.000 0.204 59 D C 1.381 177.676 176.300 -0.009 0.000 0.964 59 D CA 0.967 54.970 54.000 0.005 0.000 0.846 59 D CB 0.268 41.074 40.800 0.010 0.000 0.962 59 D HN 0.393 nan 8.370 nan 0.000 0.490 60 I N -1.512 119.040 120.570 -0.030 0.000 2.954 60 I HA 0.279 4.403 4.170 -0.077 0.000 0.312 60 I C -2.263 173.857 176.117 0.006 0.000 1.391 60 I CA -1.638 59.664 61.300 0.002 0.000 0.906 60 I CB 1.606 39.614 38.000 0.013 0.000 2.079 60 I HN -0.323 nan 8.210 nan 0.000 0.618 61 P HA 0.057 nan 4.420 nan 0.000 0.245 61 P C -0.293 177.101 177.300 0.157 0.000 1.212 61 P CA 0.285 63.302 63.100 -0.138 0.000 0.774 61 P CB -0.001 31.525 31.700 -0.289 0.000 0.999 62 D N 0.691 121.179 120.400 0.147 0.000 2.390 62 D HA 0.417 5.011 4.640 -0.077 0.000 0.249 62 D C 1.230 177.580 176.300 0.082 0.000 1.144 62 D CA 1.004 55.074 54.000 0.116 0.000 0.880 62 D CB 0.073 40.913 40.800 0.066 0.000 1.182 62 D HN 0.212 nan 8.370 nan 0.000 0.451 66 K N 1.399 121.841 120.400 0.070 0.000 2.318 66 K HA 0.960 5.234 4.320 -0.077 0.000 0.249 66 K C -1.030 175.366 176.600 -0.340 0.000 0.942 66 K CA -0.990 55.207 56.287 -0.150 0.000 0.808 66 K CB 2.498 34.942 32.500 -0.093 0.000 1.189 66 K HN 0.718 nan 8.250 nan 0.000 0.428 67 A N 0.667 123.202 122.820 -0.476 0.000 2.430 67 A HA 0.744 5.018 4.320 -0.077 0.000 0.300 67 A C -1.190 176.325 177.584 -0.114 0.000 1.124 67 A CA -0.630 51.194 52.037 -0.356 0.000 0.766 67 A CB 1.882 20.670 19.000 -0.354 0.000 1.328 67 A HN 0.484 nan 8.150 nan 0.000 0.424 68 S N -0.121 115.587 115.700 0.014 0.000 2.652 68 S HA 0.493 4.917 4.470 -0.077 0.000 0.273 68 S C -1.173 173.569 174.600 0.238 0.000 1.172 68 S CA -0.554 57.698 58.200 0.085 0.000 1.009 68 S CB 0.899 64.101 63.200 0.003 0.000 1.094 68 S HN 0.925 nan 8.310 nan 0.000 0.471 69 R N 6.122 126.763 120.500 0.236 0.000 2.280 69 R HA 0.498 4.792 4.340 -0.077 0.000 0.326 69 R C -1.621 174.730 176.300 0.085 0.000 1.080 69 R CA -1.941 54.281 56.100 0.203 0.000 1.002 69 R CB 0.748 31.052 30.300 0.007 0.000 1.136 69 R HN 0.467 nan 8.270 nan 0.000 0.509 70 P HA -0.046 nan 4.420 nan 0.000 0.218 70 P C -0.326 176.989 177.300 0.026 0.000 1.152 70 P CA 0.739 63.865 63.100 0.044 0.000 0.826 70 P CB 0.430 32.156 31.700 0.043 0.000 0.790 71 S N -2.463 113.254 115.700 0.028 0.000 2.819 71 S HA 0.304 4.727 4.470 -0.077 0.000 0.299 71 S C 1.029 175.630 174.600 0.000 0.000 1.192 71 S CA -0.495 57.712 58.200 0.010 0.000 0.847 71 S CB 1.481 64.688 63.200 0.012 0.000 1.224 71 S HN -0.165 nan 8.310 nan 0.000 0.537 72 Q N 0.930 120.724 119.800 -0.011 0.000 2.124 72 Q HA -0.068 4.226 4.340 -0.077 0.000 0.202 72 Q C 1.611 177.598 176.000 -0.021 0.000 0.977 72 Q CA 2.269 58.058 55.803 -0.024 0.000 0.850 72 Q CB -0.171 28.553 28.738 -0.024 0.000 0.901 72 Q HN 0.786 nan 8.270 nan 0.000 0.429 73 E N -0.837 119.360 120.200 -0.005 0.000 2.474 73 E HA 0.065 4.369 4.350 -0.077 0.000 0.195 73 E C -0.611 176.014 176.600 0.041 0.000 1.039 73 E CA 0.034 56.436 56.400 0.003 0.000 0.881 73 E CB -0.018 29.675 29.700 -0.010 0.000 0.970 73 E HN 0.328 nan 8.360 nan 0.000 0.486 74 N N 0.553 119.294 118.700 0.067 0.000 2.314 74 N HA 0.396 5.090 4.740 -0.077 0.000 0.294 74 N C -1.964 173.694 175.510 0.246 0.000 1.029 74 N CA -0.592 52.535 53.050 0.127 0.000 0.845 74 N CB 1.253 39.797 38.487 0.095 0.000 1.321 74 N HN -0.052 nan 8.380 nan 0.000 0.481 75 F N 1.552 121.556 119.950 0.090 0.000 2.617 75 F HA 0.475 4.957 4.527 -0.076 0.000 0.325 75 F C -1.052 174.972 175.800 0.374 0.000 1.179 75 F CA -0.856 57.239 58.000 0.159 0.000 0.965 75 F CB 1.137 40.189 39.000 0.086 0.000 1.232 75 F HN 0.301 nan 8.300 nan 0.000 0.461 76 S N 5.639 121.356 115.700 0.030 0.000 2.537 76 S HA 0.742 5.166 4.470 -0.077 0.000 0.301 76 S C -1.417 172.896 174.600 -0.477 0.000 1.092 76 S CA -0.624 57.494 58.200 -0.136 0.000 1.048 76 S CB 2.136 65.288 63.200 -0.080 0.000 1.053 76 S HN 0.572 nan 8.310 nan 0.000 0.501 77 L N 3.002 123.800 121.223 -0.707 0.000 2.313 77 L HA 0.654 4.947 4.340 -0.077 0.000 0.283 77 L C -1.541 175.062 176.870 -0.445 0.000 1.013 77 L CA -0.390 54.000 54.840 -0.749 0.000 0.816 77 L CB 0.834 42.111 42.059 -1.303 0.000 1.236 77 L HN 0.623 nan 8.230 nan 0.000 0.419 78 I N 6.212 126.625 120.570 -0.262 0.000 2.420 78 I HA 0.309 4.433 4.170 -0.077 0.000 0.282 78 I C -0.710 175.342 176.117 -0.108 0.000 1.019 78 I CA -0.320 60.874 61.300 -0.175 0.000 1.130 78 I CB 1.209 39.126 38.000 -0.137 0.000 1.262 78 I HN 0.369 nan 8.210 nan 0.000 0.454 79 L N 5.809 126.957 121.223 -0.126 0.000 2.282 79 L HA 0.414 4.708 4.340 -0.077 0.000 0.287 79 L C 1.154 177.954 176.870 -0.117 0.000 1.075 79 L CA -0.521 54.236 54.840 -0.139 0.000 0.839 79 L CB 0.425 42.376 42.059 -0.180 0.000 1.219 79 L HN 0.613 nan 8.230 nan 0.000 0.434 80 E N 3.363 123.504 120.200 -0.099 0.000 2.023 80 E HA -0.055 4.249 4.350 -0.077 0.000 0.196 80 E C 0.398 176.957 176.600 -0.069 0.000 1.003 80 E CA 1.381 57.737 56.400 -0.074 0.000 0.809 80 E CB 0.169 29.834 29.700 -0.058 0.000 0.755 80 E HN 0.559 nan 8.360 nan 0.000 0.449 81 L N 1.093 122.270 121.223 -0.078 0.000 2.366 81 L HA 0.368 4.662 4.340 -0.077 0.000 0.266 81 L C -0.395 176.427 176.870 -0.080 0.000 1.010 81 L CA -0.762 54.040 54.840 -0.063 0.000 0.879 81 L CB 1.568 43.598 42.059 -0.049 0.000 1.228 81 L HN -0.080 nan 8.230 nan 0.000 0.439 82 A N 2.256 125.033 122.820 -0.071 0.000 2.511 82 A HA 0.500 4.774 4.320 -0.077 0.000 0.242 82 A C 0.493 178.054 177.584 -0.038 0.000 1.069 82 A CA 0.209 52.206 52.037 -0.067 0.000 0.763 82 A CB 0.101 19.075 19.000 -0.042 0.000 1.001 82 A HN 0.649 nan 8.150 nan 0.000 0.498 83 T N 0.285 114.818 114.554 -0.036 0.000 2.900 83 T HA 0.588 4.892 4.350 -0.077 0.000 0.295 83 T C -2.416 172.304 174.700 0.033 0.000 1.044 83 T CA -1.745 60.352 62.100 -0.004 0.000 0.995 83 T CB 1.833 70.688 68.868 -0.021 0.000 1.072 83 T HN 0.206 nan 8.240 nan 0.000 0.473 84 P HA -0.182 nan 4.420 nan 0.000 0.217 84 P C 1.793 179.155 177.300 0.104 0.000 1.148 84 P CA 1.527 64.684 63.100 0.096 0.000 0.834 84 P CB -0.085 31.676 31.700 0.101 0.000 0.783 85 S N -1.098 114.651 115.700 0.082 0.000 2.442 85 S HA -0.195 4.229 4.470 -0.077 0.000 0.236 85 S C 1.737 176.409 174.600 0.119 0.000 1.007 85 S CA 0.933 59.187 58.200 0.092 0.000 0.965 85 S CB -1.067 62.174 63.200 0.069 0.000 0.773 85 S HN 0.319 nan 8.310 nan 0.000 0.504 86 Q N 1.667 121.538 119.800 0.119 0.000 2.444 86 Q HA 0.071 4.365 4.340 -0.077 0.000 0.206 86 Q C 0.678 176.847 176.000 0.282 0.000 0.948 86 Q CA 0.577 56.508 55.803 0.212 0.000 0.946 86 Q CB -0.070 28.735 28.738 0.112 0.000 1.027 86 Q HN 0.690 nan 8.270 nan 0.000 0.513 87 T N -1.277 113.399 114.554 0.203 0.000 2.817 87 T HA 0.291 4.594 4.350 -0.077 0.000 0.295 87 T C -0.087 174.717 174.700 0.173 0.000 0.958 87 T CA 0.046 62.273 62.100 0.212 0.000 1.157 87 T CB 1.076 70.055 68.868 0.185 0.000 0.898 87 T HN 0.085 nan 8.240 nan 0.000 0.536 88 S N 2.547 118.346 115.700 0.165 0.000 2.694 88 S HA 0.548 4.972 4.470 -0.077 0.000 0.273 88 S C -1.666 172.900 174.600 -0.057 0.000 1.180 88 S CA -0.715 57.464 58.200 -0.035 0.000 0.864 88 S CB 0.998 64.012 63.200 -0.310 0.000 1.198 88 S HN 0.803 nan 8.310 nan 0.000 0.499 89 V N 2.860 122.688 119.914 -0.144 0.000 2.357 89 V HA 0.509 4.583 4.120 -0.077 0.000 0.284 89 V C -1.445 174.583 176.094 -0.110 0.000 1.018 89 V CA -0.421 61.839 62.300 -0.068 0.000 0.841 89 V CB 0.434 32.262 31.823 0.009 0.000 0.991 89 V HN 0.729 nan 8.190 nan 0.000 0.437 90 Y N 4.368 124.673 120.300 0.008 0.000 2.323 90 Y HA 0.657 5.160 4.550 -0.078 0.000 0.331 90 Y C -0.247 175.743 175.900 0.151 0.000 1.092 90 Y CA -0.739 57.481 58.100 0.200 0.000 1.150 90 Y CB 1.263 39.843 38.460 0.200 0.000 1.200 90 Y HN 0.498 nan 8.280 nan 0.000 0.472 91 F N 1.776 122.043 119.950 0.528 0.000 2.520 91 F HA 0.514 4.996 4.527 -0.075 0.000 0.322 91 F C -0.228 175.688 175.800 0.194 0.000 1.103 91 F CA -0.876 57.349 58.000 0.375 0.000 0.926 91 F CB 1.361 40.577 39.000 0.359 0.000 1.154 91 F HN 0.464 nan 8.300 nan 0.000 0.453 92 c N 3.252 121.846 118.600 -0.009 0.000 2.391 92 c HA 0.968 5.492 4.570 -0.077 0.000 0.339 92 c C -0.429 173.544 174.090 -0.195 0.000 1.205 92 c CA -0.145 55.863 56.329 -0.536 0.000 1.937 92 c CB -0.077 41.805 42.510 -1.047 0.000 2.341 92 c HN 0.966 nan 8.230 nan 0.000 0.516 93 A N 3.353 126.028 122.820 -0.242 0.000 2.539 93 A HA 0.872 5.146 4.320 -0.077 0.000 0.296 93 A C -0.555 177.027 177.584 -0.004 0.000 1.073 93 A CA -0.143 51.698 52.037 -0.327 0.000 0.700 93 A CB 1.563 19.929 19.000 -1.056 0.000 1.296 93 A HN 1.613 nan 8.150 nan 0.000 0.405 94 S N 0.081 115.815 115.700 0.058 0.000 2.566 94 S HA 0.925 5.349 4.470 -0.077 0.000 0.298 94 S C -0.163 174.546 174.600 0.181 0.000 1.083 94 S CA -0.129 58.174 58.200 0.172 0.000 0.978 94 S CB 1.827 65.192 63.200 0.274 0.000 1.073 94 S HN 2.210 nan 8.310 nan 0.000 0.491 95 G N -0.490 108.307 108.800 -0.006 0.000 2.746 95 G HA2 0.571 4.485 3.960 -0.077 0.000 0.297 95 G HA3 0.571 4.485 3.960 -0.077 0.000 0.297 95 G C -0.347 174.273 174.900 -0.467 0.000 1.426 95 G CA -0.514 44.428 45.100 -0.265 0.000 0.989 95 G HN 1.151 nan 8.290 nan 0.000 0.520 96 G N -0.367 108.090 108.800 -0.572 0.000 3.964 96 G HA2 0.537 4.451 3.960 -0.077 0.000 0.289 96 G HA3 0.537 4.451 3.960 -0.077 0.000 0.289 96 G C 1.252 176.135 174.900 -0.029 0.000 1.176 96 G CA 0.438 45.415 45.100 -0.204 0.000 1.553 96 G HN 2.051 nan 8.290 nan 0.000 0.588 97 G N 0.206 109.016 108.800 0.017 0.000 2.480 97 G HA2 -0.159 3.754 3.960 -0.077 0.000 0.246 97 G HA3 -0.159 3.754 3.960 -0.077 0.000 0.246 97 G C 0.926 175.853 174.900 0.044 0.000 1.073 97 G CA 0.570 45.708 45.100 0.064 0.000 0.643 97 G HN 1.389 nan 8.290 nan 0.000 0.525 106 L N 3.359 124.436 121.223 -0.244 0.000 2.322 106 L HA 0.587 4.881 4.340 -0.077 0.000 0.279 106 L C -0.933 175.704 176.870 -0.388 0.000 1.036 106 L CA -1.035 53.649 54.840 -0.260 0.000 0.807 106 L CB 1.311 43.135 42.059 -0.392 0.000 1.226 106 L HN 0.713 nan 8.230 nan 0.000 0.433 107 Y N 1.822 122.060 120.300 -0.104 0.000 2.328 107 Y HA 0.430 4.934 4.550 -0.077 0.000 0.337 107 Y C -0.111 175.743 175.900 -0.077 0.000 0.966 107 Y CA -0.382 57.735 58.100 0.029 0.000 1.136 107 Y CB 1.255 39.779 38.460 0.106 0.000 1.170 107 Y HN 0.267 nan 8.280 nan 0.000 0.470 108 F N 0.789 120.797 119.950 0.098 0.000 2.411 108 F HA 0.701 5.181 4.527 -0.077 0.000 0.324 108 F C 1.079 176.960 175.800 0.134 0.000 1.086 108 F CA -0.519 57.542 58.000 0.101 0.000 1.028 108 F CB 1.004 40.027 39.000 0.039 0.000 1.284 108 F HN 0.553 nan 8.300 nan 0.000 0.501 109 G N -0.296 108.734 108.800 0.383 0.000 2.532 109 G HA2 0.471 4.385 3.960 -0.077 0.000 0.291 109 G HA3 0.471 4.385 3.960 -0.077 0.000 0.291 109 G C 0.259 175.334 174.900 0.292 0.000 1.349 109 G CA -0.173 45.070 45.100 0.238 0.000 1.038 109 G HN 0.808 nan 8.290 nan 0.000 0.518 110 A N -1.897 121.002 122.820 0.132 0.000 2.147 110 A HA 0.593 4.866 4.320 -0.077 0.000 0.211 110 A C 1.275 178.780 177.584 -0.132 0.000 1.160 110 A CA 1.361 53.450 52.037 0.086 0.000 0.781 110 A CB -0.551 18.471 19.000 0.036 0.000 0.842 110 A HN 2.461 nan 8.150 nan 0.000 0.475 111 G N -2.399 106.196 108.800 -0.343 0.000 2.576 111 G HA2 0.239 4.153 3.960 -0.077 0.000 0.686 111 G HA3 0.239 4.153 3.960 -0.077 0.000 0.686 111 G C -0.648 174.056 174.900 -0.326 0.000 1.242 111 G CA -0.344 44.304 45.100 -0.754 0.000 0.819 111 G HN 0.546 nan 8.290 nan 0.000 0.655 112 T N 1.826 116.242 114.554 -0.229 0.000 2.881 112 T HA 0.567 4.871 4.350 -0.077 0.000 0.291 112 T C 0.303 174.931 174.700 -0.119 0.000 0.990 112 T CA -0.658 61.373 62.100 -0.115 0.000 0.976 112 T CB 1.069 69.943 68.868 0.010 0.000 0.970 112 T HN 0.628 nan 8.240 nan 0.000 0.438 113 R N 2.434 122.767 120.500 -0.279 0.000 2.234 113 R HA 0.529 4.823 4.340 -0.077 0.000 0.324 113 R C -0.864 175.203 176.300 -0.388 0.000 1.054 113 R CA -0.786 55.081 56.100 -0.388 0.000 0.912 113 R CB 0.778 30.650 30.300 -0.714 0.000 1.030 113 R HN 0.305 nan 8.270 nan 0.000 0.455 114 L N 1.869 123.063 121.223 -0.049 0.000 2.356 114 L HA 0.468 4.762 4.340 -0.077 0.000 0.277 114 L C -0.793 176.201 176.870 0.206 0.000 0.996 114 L CA 0.070 54.962 54.840 0.086 0.000 0.822 114 L CB 2.151 44.307 42.059 0.162 0.000 1.256 114 L HN 0.495 nan 8.230 nan 0.000 0.413 115 S N 4.311 120.152 115.700 0.235 0.000 2.823 115 S HA 0.927 5.350 4.470 -0.077 0.000 0.316 115 S C -1.222 173.452 174.600 0.123 0.000 1.116 115 S CA -0.730 57.573 58.200 0.172 0.000 0.911 115 S CB 1.611 64.840 63.200 0.049 0.000 1.276 115 S HN 0.595 nan 8.310 nan 0.000 0.565 116 L N 0.483 121.783 121.223 0.129 0.000 2.789 116 L HA 0.279 4.573 4.340 -0.077 0.000 0.254 116 L C 0.007 176.943 176.870 0.110 0.000 0.952 116 L CA -0.477 54.460 54.840 0.162 0.000 0.942 116 L CB 1.774 43.950 42.059 0.196 0.000 1.502 116 L HN 0.598 nan 8.230 nan 0.000 0.425 117 E N 0.609 120.873 120.200 0.107 0.000 2.170 117 E HA -0.025 4.279 4.350 -0.077 0.000 0.191 117 E C -0.229 176.388 176.600 0.028 0.000 0.981 117 E CA 0.959 57.395 56.400 0.060 0.000 0.830 117 E CB 0.414 30.150 29.700 0.060 0.000 0.775 117 E HN 0.497 nan 8.360 nan 0.000 0.470 118 D N -0.440 119.975 120.400 0.024 0.000 2.473 118 D HA 0.052 4.646 4.640 -0.077 0.000 0.253 118 D C 0.381 176.696 176.300 0.025 0.000 1.233 118 D CA -0.424 53.563 54.000 -0.022 0.000 0.908 118 D CB 1.054 41.797 40.800 -0.095 0.000 1.170 118 D HN 0.017 nan 8.370 nan 0.000 0.558 119 L N 4.089 125.334 121.223 0.036 0.000 2.187 119 L HA -0.013 4.281 4.340 -0.077 0.000 0.213 119 L C 1.879 178.852 176.870 0.172 0.000 1.100 119 L CA 1.629 56.545 54.840 0.126 0.000 0.765 119 L CB -0.222 41.902 42.059 0.108 0.000 0.904 119 L HN 0.418 nan 8.230 nan 0.000 0.437 120 R N -0.550 119.916 120.500 -0.057 0.000 2.357 120 R HA -0.042 4.252 4.340 -0.077 0.000 0.202 120 R C 1.143 177.540 176.300 0.162 0.000 1.047 120 R CA 0.386 56.437 56.100 -0.083 0.000 1.034 120 R CB -0.415 29.719 30.300 -0.277 0.000 0.875 120 R HN 0.482 nan 8.270 nan 0.000 0.473 121 N N 0.133 118.948 118.700 0.193 0.000 2.422 121 N HA -0.012 4.682 4.740 -0.077 0.000 0.181 121 N C -0.037 175.792 175.510 0.532 0.000 1.080 121 N CA 0.324 53.505 53.050 0.218 0.000 0.893 121 N CB 0.541 39.079 38.487 0.086 0.000 0.973 121 N HN -0.060 nan 8.380 nan 0.000 0.456 122 V N 2.397 122.634 119.914 0.539 0.000 2.479 122 V HA 0.129 4.203 4.120 -0.077 0.000 0.281 122 V C 0.551 176.879 176.094 0.391 0.000 1.031 122 V CA 0.109 62.700 62.300 0.485 0.000 1.038 122 V CB 0.327 32.383 31.823 0.389 0.000 0.981 122 V HN 0.249 nan 8.190 nan 0.000 0.478 123 T N 4.193 118.950 114.554 0.337 0.000 2.933 123 T HA 0.619 4.923 4.350 -0.077 0.000 0.305 123 T C -3.064 171.481 174.700 -0.259 0.000 1.092 123 T CA -2.069 60.090 62.100 0.097 0.000 1.008 123 T CB 2.666 71.626 68.868 0.154 0.000 1.102 123 T HN 0.335 nan 8.240 nan 0.000 0.469 124 P HA 0.465 nan 4.420 nan 0.000 0.277 124 P C -2.472 174.571 177.300 -0.429 0.000 1.271 124 P CA -1.591 60.819 63.100 -1.150 0.000 0.795 124 P CB 0.071 31.323 31.700 -0.747 0.000 1.101 125 P HA 0.261 nan 4.420 nan 0.000 0.281 125 P C -1.075 176.217 177.300 -0.013 0.000 1.281 125 P CA -0.262 62.845 63.100 0.012 0.000 0.811 125 P CB 0.883 32.571 31.700 -0.019 0.000 1.154 126 K N 0.497 120.937 120.400 0.067 0.000 2.450 126 K HA 0.372 4.645 4.320 -0.077 0.000 0.257 126 K C -0.772 175.866 176.600 0.063 0.000 0.953 126 K CA -0.777 55.535 56.287 0.043 0.000 0.844 126 K CB 1.900 34.437 32.500 0.061 0.000 1.103 126 K HN 0.310 nan 8.250 nan 0.000 0.429 127 V N 1.007 120.936 119.914 0.025 0.000 2.370 127 V HA 0.492 4.566 4.120 -0.077 0.000 0.283 127 V C -0.514 175.601 176.094 0.035 0.000 1.023 127 V CA -0.140 62.178 62.300 0.031 0.000 0.857 127 V CB 1.473 33.280 31.823 -0.026 0.000 0.985 127 V HN 0.635 nan 8.190 nan 0.000 0.443 128 S N 6.858 122.613 115.700 0.091 0.000 2.475 128 S HA 0.710 5.134 4.470 -0.077 0.000 0.298 128 S C -0.703 173.963 174.600 0.111 0.000 1.119 128 S CA -0.483 57.753 58.200 0.060 0.000 1.085 128 S CB 1.472 64.733 63.200 0.102 0.000 1.028 128 S HN 0.882 nan 8.310 nan 0.000 0.489 129 L N 4.089 125.314 121.223 0.004 0.000 2.277 129 L HA 0.563 4.857 4.340 -0.077 0.000 0.284 129 L C -1.587 175.301 176.870 0.030 0.000 1.028 129 L CA -0.477 54.426 54.840 0.104 0.000 0.835 129 L CB -0.337 41.785 42.059 0.106 0.000 1.215 129 L HN 0.473 nan 8.230 nan 0.000 0.425 130 F N 3.019 123.012 119.950 0.071 0.000 2.410 130 F HA 0.385 4.865 4.527 -0.078 0.000 0.348 130 F C 1.024 176.819 175.800 -0.009 0.000 1.106 130 F CA -0.474 57.550 58.000 0.040 0.000 1.163 130 F CB 0.656 39.673 39.000 0.028 0.000 1.129 130 F HN 0.451 nan 8.300 nan 0.000 0.516 131 E N 3.664 123.921 120.200 0.095 0.000 2.373 131 E HA 0.220 4.524 4.350 -0.077 0.000 0.263 131 E C -2.258 174.236 176.600 -0.176 0.000 1.073 131 E CA -1.803 54.562 56.400 -0.059 0.000 0.894 131 E CB 0.186 29.935 29.700 0.081 0.000 1.008 131 E HN 0.274 nan 8.360 nan 0.000 0.420 132 P HA -0.057 nan 4.420 nan 0.000 0.265 132 P C -0.492 176.668 177.300 -0.233 0.000 1.193 132 P CA 0.178 62.978 63.100 -0.500 0.000 0.765 132 P CB 0.569 31.649 31.700 -1.034 0.000 0.823 133 S N 2.358 117.973 115.700 -0.142 0.000 2.533 133 S HA 0.033 4.457 4.470 -0.077 0.000 0.282 133 S C 1.207 175.795 174.600 -0.021 0.000 1.304 133 S CA -0.230 57.941 58.200 -0.049 0.000 1.063 133 S CB 0.097 63.275 63.200 -0.037 0.000 0.881 133 S HN 0.280 nan 8.310 nan 0.000 0.493 134 K N 3.588 124.014 120.400 0.044 0.000 2.148 134 K HA -0.079 4.195 4.320 -0.077 0.000 0.204 134 K C 2.271 178.910 176.600 0.066 0.000 1.050 134 K CA 1.260 57.602 56.287 0.093 0.000 0.942 134 K CB -0.322 32.248 32.500 0.118 0.000 0.724 134 K HN 0.720 nan 8.250 nan 0.000 0.446 135 A N 1.908 124.751 122.820 0.039 0.000 1.835 135 A HA -0.263 4.011 4.320 -0.077 0.000 0.215 135 A C 2.124 179.717 177.584 0.016 0.000 1.199 135 A CA 1.807 53.860 52.037 0.028 0.000 0.615 135 A CB -0.676 18.334 19.000 0.017 0.000 0.838 135 A HN 0.418 nan 8.150 nan 0.000 0.444 136 E N -0.062 120.135 120.200 -0.006 0.000 2.086 136 E HA -0.240 4.064 4.350 -0.077 0.000 0.200 136 E C 1.952 178.543 176.600 -0.014 0.000 1.012 136 E CA 1.779 58.165 56.400 -0.023 0.000 0.812 136 E CB -0.316 29.350 29.700 -0.056 0.000 0.743 136 E HN 0.666 nan 8.360 nan 0.000 0.453 137 I N 0.980 121.546 120.570 -0.006 0.000 2.163 137 I HA -0.295 3.829 4.170 -0.077 0.000 0.243 137 I C 2.713 178.871 176.117 0.067 0.000 1.085 137 I CA 1.129 62.443 61.300 0.023 0.000 1.347 137 I CB -0.508 37.533 38.000 0.068 0.000 1.044 137 I HN 0.207 nan 8.210 nan 0.000 0.408 138 A N 1.507 124.373 122.820 0.076 0.000 1.845 138 A HA -0.208 4.066 4.320 -0.077 0.000 0.215 138 A C 2.067 179.681 177.584 0.051 0.000 1.195 138 A CA 2.094 54.176 52.037 0.075 0.000 0.616 138 A CB -0.724 18.316 19.000 0.066 0.000 0.832 138 A HN 0.442 nan 8.150 nan 0.000 0.443 139 N N -0.221 118.499 118.700 0.033 0.000 2.216 139 N HA -0.069 4.625 4.740 -0.077 0.000 0.183 139 N C 1.390 176.910 175.510 0.016 0.000 1.017 139 N CA 1.456 54.519 53.050 0.022 0.000 0.861 139 N CB -0.220 38.275 38.487 0.013 0.000 0.986 139 N HN 0.580 nan 8.380 nan 0.000 0.428 140 K N 0.110 120.516 120.400 0.010 0.000 2.367 140 K HA 0.148 4.421 4.320 -0.077 0.000 0.195 140 K C -0.226 176.378 176.600 0.007 0.000 1.060 140 K CA -0.026 56.262 56.287 0.002 0.000 1.022 140 K CB 0.544 33.035 32.500 -0.014 0.000 0.894 140 K HN -0.125 nan 8.250 nan 0.000 0.540 141 Q N 0.732 120.544 119.800 0.020 0.000 2.494 141 Q HA -0.173 4.121 4.340 -0.077 0.000 0.272 141 Q C -1.121 174.886 176.000 0.011 0.000 1.145 141 Q CA 1.046 56.869 55.803 0.033 0.000 0.943 141 Q CB -1.084 27.681 28.738 0.044 0.000 1.338 141 Q HN 0.113 nan 8.270 nan 0.000 0.492 142 K N -0.679 119.709 120.400 -0.020 0.000 2.477 142 K HA 0.857 5.131 4.320 -0.077 0.000 0.255 142 K C -1.049 175.489 176.600 -0.103 0.000 0.952 142 K CA -0.441 55.815 56.287 -0.051 0.000 0.826 142 K CB 2.259 34.725 32.500 -0.058 0.000 1.331 142 K HN 0.040 nan 8.250 nan 0.000 0.437 143 A N 1.493 124.219 122.820 -0.157 0.000 2.375 143 A HA 0.436 4.709 4.320 -0.077 0.000 0.291 143 A C -0.766 176.614 177.584 -0.339 0.000 1.160 143 A CA -0.585 51.271 52.037 -0.301 0.000 0.747 143 A CB 0.861 19.595 19.000 -0.445 0.000 1.170 143 A HN 0.494 nan 8.150 nan 0.000 0.458 144 T N 3.648 118.018 114.554 -0.307 0.000 2.738 144 T HA 0.462 4.766 4.350 -0.077 0.000 0.298 144 T C -0.275 174.238 174.700 -0.313 0.000 0.962 144 T CA 0.042 61.977 62.100 -0.276 0.000 0.972 144 T CB -0.021 68.742 68.868 -0.175 0.000 0.928 144 T HN 0.372 nan 8.240 nan 0.000 0.474 145 L N 4.290 125.299 121.223 -0.357 0.000 2.276 145 L HA 0.557 4.850 4.340 -0.077 0.000 0.286 145 L C 0.135 177.014 176.870 0.014 0.000 1.061 145 L CA -0.506 54.189 54.840 -0.242 0.000 0.807 145 L CB 1.322 43.195 42.059 -0.310 0.000 1.177 145 L HN 0.457 nan 8.230 nan 0.000 0.429 146 V N 3.332 123.336 119.914 0.150 0.000 2.459 146 V HA 0.568 4.641 4.120 -0.077 0.000 0.295 146 V C -0.623 175.689 176.094 0.362 0.000 1.029 146 V CA -0.600 61.842 62.300 0.236 0.000 0.874 146 V CB 1.552 33.410 31.823 0.058 0.000 0.985 146 V HN 0.927 nan 8.190 nan 0.000 0.438 147 c N 7.757 126.590 118.600 0.389 0.000 2.341 147 c HA 0.839 5.363 4.570 -0.077 0.000 0.338 147 c C -0.616 173.571 174.090 0.162 0.000 1.257 147 c CA -0.560 55.889 56.329 0.201 0.000 1.883 147 c CB 0.503 42.902 42.510 -0.184 0.000 2.334 147 c HN 1.052 nan 8.230 nan 0.000 0.524 148 L N 6.244 127.587 121.223 0.199 0.000 2.376 148 L HA 0.784 5.078 4.340 -0.077 0.000 0.275 148 L C -0.154 176.829 176.870 0.189 0.000 0.987 148 L CA -0.117 54.834 54.840 0.184 0.000 0.828 148 L CB 1.338 43.504 42.059 0.179 0.000 1.249 148 L HN 0.891 nan 8.230 nan 0.000 0.409 149 A N 5.754 128.692 122.820 0.197 0.000 2.317 149 A HA 0.961 5.235 4.320 -0.077 0.000 0.327 149 A C -0.383 177.440 177.584 0.398 0.000 1.178 149 A CA -0.568 51.607 52.037 0.230 0.000 0.817 149 A CB 0.844 19.918 19.000 0.123 0.000 1.189 149 A HN 0.797 nan 8.150 nan 0.000 0.489 150 R N 0.315 121.028 120.500 0.356 0.000 2.817 150 R HA 0.661 4.955 4.340 -0.077 0.000 0.268 150 R C 0.609 177.075 176.300 0.277 0.000 1.027 150 R CA -0.382 55.897 56.100 0.297 0.000 0.928 150 R CB 1.602 32.004 30.300 0.170 0.000 1.228 150 R HN 1.680 nan 8.270 nan 0.000 0.469 151 G N 0.812 109.688 108.800 0.127 0.000 2.168 151 G HA2 -0.274 3.640 3.960 -0.077 0.000 0.257 151 G HA3 -0.274 3.640 3.960 -0.077 0.000 0.257 151 G C -0.267 174.739 174.900 0.176 0.000 0.997 151 G CA 0.871 46.034 45.100 0.105 0.000 0.708 151 G HN 0.443 nan 8.290 nan 0.000 0.520 152 F N -0.705 119.345 119.950 0.167 0.000 2.405 152 F HA 0.809 5.285 4.527 -0.085 0.000 0.355 152 F C 0.637 176.708 175.800 0.451 0.000 1.121 152 F CA -2.869 55.243 58.000 0.186 0.000 1.112 152 F CB 0.540 39.624 39.000 0.139 0.000 1.126 152 F HN -0.063 nan 8.300 nan 0.000 0.481 153 F N 4.694 124.842 119.950 0.331 0.000 2.257 153 F HA 0.420 4.896 4.527 -0.085 0.000 0.233 153 F C -1.743 174.329 175.800 0.454 0.000 1.129 153 F CA -1.098 57.121 58.000 0.365 0.000 1.052 153 F CB -1.099 38.085 39.000 0.307 0.000 1.702 153 F HN 0.294 nan 8.300 nan 0.000 0.646 154 P HA -0.090 nan 4.420 nan 0.000 0.266 154 P C -0.484 176.739 177.300 -0.127 0.000 1.162 154 P CA 0.813 63.553 63.100 -0.599 0.000 0.758 154 P CB 0.043 31.252 31.700 -0.818 0.000 0.774 155 D N 0.755 120.929 120.400 -0.377 0.000 2.370 155 D HA -0.064 4.529 4.640 -0.077 0.000 0.230 155 D C -0.145 176.188 176.300 0.056 0.000 1.143 155 D CA 0.049 53.965 54.000 -0.139 0.000 0.834 155 D CB -0.771 39.471 40.800 -0.931 0.000 0.944 155 D HN 0.319 nan 8.370 nan 0.000 0.504 156 H N 0.868 119.891 119.070 -0.078 0.000 3.092 156 H HA 0.361 4.872 4.556 -0.075 0.000 0.263 156 H C 0.567 175.876 175.328 -0.031 0.000 1.611 156 H CA -0.705 55.275 56.048 -0.114 0.000 1.457 156 H CB -0.519 29.128 29.762 -0.191 0.000 1.731 156 H HN 0.124 nan 8.280 nan 0.000 0.532 157 V N -0.152 119.816 119.914 0.090 0.000 3.181 157 V HA 0.760 4.834 4.120 -0.077 0.000 0.308 157 V C -0.568 175.549 176.094 0.040 0.000 1.214 157 V CA -1.159 61.169 62.300 0.046 0.000 1.053 157 V CB 3.250 34.950 31.823 -0.205 0.000 1.069 157 V HN 0.268 nan 8.190 nan 0.000 0.441 158 E N 1.338 121.560 120.200 0.037 0.000 2.263 158 E HA 0.632 4.935 4.350 -0.077 0.000 0.268 158 E C -1.298 175.310 176.600 0.012 0.000 0.884 158 E CA -0.260 56.167 56.400 0.045 0.000 0.766 158 E CB 2.295 32.053 29.700 0.096 0.000 1.196 158 E HN 0.930 nan 8.360 nan 0.000 0.416 159 L N 2.628 123.853 121.223 0.003 0.000 2.295 159 L HA 0.710 5.003 4.340 -0.077 0.000 0.285 159 L C -0.860 176.006 176.870 -0.007 0.000 1.035 159 L CA -0.140 54.675 54.840 -0.041 0.000 0.806 159 L CB 0.775 42.796 42.059 -0.063 0.000 1.214 159 L HN 0.711 nan 8.230 nan 0.000 0.426 160 S N 2.117 117.806 115.700 -0.019 0.000 2.632 160 S HA 0.663 5.087 4.470 -0.077 0.000 0.289 160 S C -1.516 173.058 174.600 -0.044 0.000 1.115 160 S CA -0.799 57.424 58.200 0.039 0.000 0.889 160 S CB 1.267 64.591 63.200 0.205 0.000 1.116 160 S HN 0.612 nan 8.310 nan 0.000 0.486 161 W N 0.005 121.231 121.300 -0.123 0.000 2.702 161 W HA 0.680 5.299 4.660 -0.067 0.000 0.331 161 W C -1.792 174.518 176.519 -0.348 0.000 1.049 161 W CA -0.280 57.027 57.345 -0.064 0.000 1.230 161 W CB 1.609 31.021 29.460 -0.080 0.000 1.408 161 W HN 0.689 nan 8.180 nan 0.000 0.492 162 W N 2.893 124.303 121.300 0.183 0.000 2.715 162 W HA 0.613 5.229 4.660 -0.072 0.000 0.331 162 W C -1.321 175.196 176.519 -0.003 0.000 1.031 162 W CA -0.931 56.437 57.345 0.039 0.000 1.237 162 W CB 1.259 30.699 29.460 -0.034 0.000 1.378 162 W HN -0.153 nan 8.180 nan 0.000 0.454 163 V N 4.929 124.922 119.914 0.133 0.000 2.350 163 V HA 0.263 4.337 4.120 -0.077 0.000 0.285 163 V C -0.137 175.968 176.094 0.018 0.000 1.014 163 V CA -1.078 61.234 62.300 0.019 0.000 0.831 163 V CB 1.207 33.082 31.823 0.086 0.000 1.000 163 V HN 0.696 nan 8.190 nan 0.000 0.433 164 N N 4.322 122.992 118.700 -0.049 0.000 2.758 164 N HA -0.201 4.493 4.740 -0.077 0.000 0.248 164 N C 1.184 176.763 175.510 0.114 0.000 1.076 164 N CA 1.487 54.563 53.050 0.044 0.000 0.696 164 N CB -1.230 37.278 38.487 0.035 0.000 0.979 164 N HN 1.465 nan 8.380 nan 0.000 0.550 165 G N -1.477 107.416 108.800 0.154 0.000 2.245 165 G HA2 -0.382 3.532 3.960 -0.077 0.000 0.264 165 G HA3 -0.382 3.532 3.960 -0.077 0.000 0.264 165 G C 0.123 175.244 174.900 0.368 0.000 0.985 165 G CA 1.013 46.245 45.100 0.220 0.000 0.625 165 G HN 0.547 nan 8.290 nan 0.000 0.536 166 K N 0.831 121.391 120.400 0.265 0.000 2.182 166 K HA 0.462 4.735 4.320 -0.077 0.000 0.262 166 K C 0.123 176.683 176.600 -0.067 0.000 0.957 166 K CA -0.583 55.804 56.287 0.167 0.000 0.842 166 K CB 1.383 33.922 32.500 0.065 0.000 1.099 166 K HN 0.297 nan 8.250 nan 0.000 0.438 167 E N 2.258 122.152 120.200 -0.510 0.000 2.376 167 E HA 0.052 4.356 4.350 -0.077 0.000 0.266 167 E C -1.029 175.192 176.600 -0.632 0.000 1.009 167 E CA -0.275 55.467 56.400 -1.096 0.000 0.902 167 E CB 0.724 29.570 29.700 -1.424 0.000 0.972 167 E HN 0.152 nan 8.360 nan 0.000 0.439 168 V N 5.612 125.161 119.914 -0.609 0.000 2.483 168 V HA 0.186 4.260 4.120 -0.077 0.000 0.295 168 V C 0.310 176.047 176.094 -0.595 0.000 1.035 168 V CA -0.459 61.586 62.300 -0.426 0.000 0.896 168 V CB 1.493 33.188 31.823 -0.213 0.000 0.986 168 V HN 0.806 nan 8.190 nan 0.000 0.447 169 H N 0.799 119.795 119.070 -0.123 0.000 2.348 169 H HA 0.186 4.695 4.556 -0.077 0.000 0.233 169 H C 1.361 176.627 175.328 -0.104 0.000 0.889 169 H CA 0.566 56.556 56.048 -0.096 0.000 1.034 169 H CB 0.417 30.130 29.762 -0.081 0.000 1.393 169 H HN 0.593 nan 8.280 nan 0.000 0.422 170 S N 0.294 115.993 115.700 -0.001 0.000 2.558 170 S HA 0.208 4.632 4.470 -0.077 0.000 0.293 170 S C 1.470 176.002 174.600 -0.114 0.000 1.292 170 S CA 1.184 59.351 58.200 -0.055 0.000 1.063 170 S CB -0.000 63.153 63.200 -0.078 0.000 0.831 170 S HN 0.830 nan 8.310 nan 0.000 0.499 171 G N 2.073 110.807 108.800 -0.110 0.000 2.184 171 G HA2 -0.245 3.669 3.960 -0.077 0.000 0.264 171 G HA3 -0.245 3.669 3.960 -0.077 0.000 0.264 171 G C 0.304 175.089 174.900 -0.192 0.000 0.975 171 G CA 0.374 45.382 45.100 -0.153 0.000 0.642 171 G HN 1.838 nan 8.290 nan 0.000 0.536 172 V N -0.940 118.879 119.914 -0.158 0.000 2.612 172 V HA 0.894 4.968 4.120 -0.077 0.000 0.301 172 V C 0.016 176.093 176.094 -0.028 0.000 1.046 172 V CA 0.338 62.546 62.300 -0.154 0.000 0.946 172 V CB 2.091 33.836 31.823 -0.130 0.000 1.003 172 V HN 1.303 nan 8.190 nan 0.000 0.459 173 S N 3.689 119.398 115.700 0.015 0.000 2.511 173 S HA 0.458 4.882 4.470 -0.077 0.000 0.233 173 S C -0.520 174.146 174.600 0.110 0.000 1.104 173 S CA 0.124 58.355 58.200 0.051 0.000 1.129 173 S CB 0.727 63.937 63.200 0.016 0.000 1.159 173 S HN 1.560 nan 8.310 nan 0.000 0.451 174 T N 2.010 116.646 114.554 0.137 0.000 2.943 174 T HA 0.505 4.809 4.350 -0.077 0.000 0.284 174 T C -0.488 174.276 174.700 0.106 0.000 1.015 174 T CA -0.548 61.645 62.100 0.155 0.000 1.042 174 T CB 0.806 69.785 68.868 0.186 0.000 1.055 174 T HN 0.505 nan 8.240 nan 0.000 0.500 175 D N 4.165 124.631 120.400 0.109 0.000 2.493 175 D HA 0.138 4.732 4.640 -0.077 0.000 0.240 175 D C -0.914 175.394 176.300 0.013 0.000 1.142 175 D CA -1.336 52.705 54.000 0.068 0.000 0.872 175 D CB 1.400 42.242 40.800 0.069 0.000 1.173 175 D HN 0.485 nan 8.370 nan 0.000 0.467 176 P HA -0.111 nan 4.420 nan 0.000 0.226 176 P C 0.181 177.452 177.300 -0.049 0.000 1.153 176 P CA 0.800 63.889 63.100 -0.018 0.000 0.777 176 P CB 0.720 32.413 31.700 -0.012 0.000 0.794 177 Q N -0.456 119.266 119.800 -0.130 0.000 2.284 177 Q HA 0.609 4.902 4.340 -0.077 0.000 0.269 177 Q C -1.449 174.381 176.000 -0.283 0.000 1.026 177 Q CA -0.672 55.036 55.803 -0.158 0.000 0.831 177 Q CB 1.957 30.597 28.738 -0.163 0.000 1.322 177 Q HN 0.031 nan 8.270 nan 0.000 0.419 178 A N 3.021 125.793 122.820 -0.080 0.000 2.425 178 A HA 0.494 4.768 4.320 -0.077 0.000 0.249 178 A C -1.141 176.495 177.584 0.088 0.000 1.084 178 A CA 0.118 52.196 52.037 0.067 0.000 0.781 178 A CB 0.071 19.230 19.000 0.265 0.000 1.019 178 A HN 0.648 nan 8.150 nan 0.000 0.490 179 Y N 0.758 121.224 120.300 0.277 0.000 2.352 179 Y HA 0.414 4.917 4.550 -0.078 0.000 0.326 179 Y C 0.726 176.659 175.900 0.055 0.000 1.166 179 Y CA -0.379 57.819 58.100 0.162 0.000 1.182 179 Y CB 1.274 39.777 38.460 0.073 0.000 1.216 179 Y HN 0.607 nan 8.280 nan 0.000 0.474 180 K N 2.356 122.758 120.400 0.003 0.000 2.258 180 K HA 0.099 4.373 4.320 -0.077 0.000 0.284 180 K C 0.307 176.783 176.600 -0.206 0.000 1.051 180 K CA -0.205 55.831 56.287 -0.419 0.000 0.923 180 K CB 0.604 32.835 32.500 -0.448 0.000 1.046 180 K HN 0.900 nan 8.250 nan 0.000 0.474 181 E N 1.508 121.579 120.200 -0.216 0.000 2.498 181 E HA 0.038 4.342 4.350 -0.077 0.000 0.203 181 E C 0.174 176.687 176.600 -0.144 0.000 1.013 181 E CA -0.314 56.008 56.400 -0.130 0.000 0.927 181 E CB 0.708 30.360 29.700 -0.079 0.000 1.012 181 E HN 0.318 nan 8.360 nan 0.000 0.482 190 Y N 1.711 121.776 120.300 -0.393 0.000 2.602 190 Y HA 0.800 5.302 4.550 -0.081 0.000 0.330 190 Y C 0.684 176.176 175.900 -0.680 0.000 1.114 190 Y CA -0.322 57.425 58.100 -0.589 0.000 1.182 190 Y CB 1.780 39.708 38.460 -0.886 0.000 1.305 190 Y HN 1.014 nan 8.280 nan 0.000 0.502 191 C N 1.075 120.339 119.300 -0.061 0.000 3.090 191 C HA 0.929 5.343 4.460 -0.077 0.000 0.305 191 C C -1.618 173.632 174.990 0.433 0.000 1.292 191 C CA -1.103 58.039 59.018 0.207 0.000 1.482 191 C CB 0.986 28.826 27.740 0.166 0.000 1.897 191 C HN 0.864 nan 8.230 nan 0.000 0.469 192 L N 2.431 123.924 121.223 0.450 0.000 2.545 192 L HA 0.792 5.086 4.340 -0.077 0.000 0.258 192 L C -0.185 176.838 176.870 0.256 0.000 0.942 192 L CA 0.358 55.413 54.840 0.357 0.000 0.855 192 L CB 2.351 44.623 42.059 0.355 0.000 1.374 192 L HN 1.305 nan 8.230 nan 0.000 0.411 193 S N 1.716 117.547 115.700 0.219 0.000 2.704 193 S HA 0.980 5.404 4.470 -0.077 0.000 0.296 193 S C -0.758 173.950 174.600 0.180 0.000 1.138 193 S CA -0.533 57.770 58.200 0.172 0.000 0.875 193 S CB 1.825 65.107 63.200 0.136 0.000 1.151 193 S HN 0.918 nan 8.310 nan 0.000 0.500 194 S N -0.589 115.241 115.700 0.217 0.000 2.543 194 S HA 0.585 5.009 4.470 -0.077 0.000 0.274 194 S C -1.755 173.065 174.600 0.366 0.000 1.149 194 S CA -0.812 57.576 58.200 0.312 0.000 0.866 194 S CB 1.313 64.779 63.200 0.444 0.000 1.111 194 S HN 0.798 nan 8.310 nan 0.000 0.457 195 R N 1.184 121.818 120.500 0.224 0.000 2.711 195 R HA 0.727 5.021 4.340 -0.077 0.000 0.284 195 R C -1.540 174.613 176.300 -0.245 0.000 0.968 195 R CA -0.905 55.219 56.100 0.041 0.000 0.924 195 R CB 1.794 32.077 30.300 -0.029 0.000 1.162 195 R HN 0.447 nan 8.270 nan 0.000 0.465 196 L N 2.429 123.333 121.223 -0.533 0.000 2.471 196 L HA 0.418 4.712 4.340 -0.077 0.000 0.263 196 L C -1.165 175.401 176.870 -0.506 0.000 0.985 196 L CA -0.443 53.902 54.840 -0.824 0.000 0.868 196 L CB 1.283 42.292 42.059 -1.751 0.000 1.203 196 L HN 0.485 nan 8.230 nan 0.000 0.429 197 R N 4.050 124.342 120.500 -0.346 0.000 2.265 197 R HA 0.811 5.105 4.340 -0.077 0.000 0.319 197 R C -0.923 175.248 176.300 -0.216 0.000 1.006 197 R CA -0.319 55.630 56.100 -0.252 0.000 0.880 197 R CB 1.182 31.374 30.300 -0.180 0.000 1.077 197 R HN 0.543 nan 8.270 nan 0.000 0.454 198 V N 0.893 120.704 119.914 -0.172 0.000 3.164 198 V HA 0.713 4.786 4.120 -0.077 0.000 0.313 198 V C -0.386 175.694 176.094 -0.023 0.000 1.188 198 V CA -0.797 61.450 62.300 -0.088 0.000 1.058 198 V CB 1.800 33.659 31.823 0.060 0.000 1.110 198 V HN 0.880 nan 8.190 nan 0.000 0.453 199 S N 0.430 116.158 115.700 0.047 0.000 2.601 199 S HA 0.633 5.057 4.470 -0.077 0.000 0.271 199 S C 1.245 175.924 174.600 0.132 0.000 1.305 199 S CA 0.008 58.252 58.200 0.075 0.000 1.022 199 S CB 1.189 64.444 63.200 0.091 0.000 0.940 199 S HN 1.854 nan 8.310 nan 0.000 0.525 200 A N 2.118 124.980 122.820 0.070 0.000 1.940 200 A HA -0.062 4.212 4.320 -0.077 0.000 0.219 200 A C 2.271 179.896 177.584 0.069 0.000 1.176 200 A CA 2.205 54.247 52.037 0.008 0.000 0.631 200 A CB -1.779 17.235 19.000 0.024 0.000 0.814 200 A HN 0.870 nan 8.150 nan 0.000 0.446 201 T N -1.419 113.236 114.554 0.168 0.000 2.684 201 T HA -0.166 4.138 4.350 -0.077 0.000 0.267 201 T C 1.558 176.404 174.700 0.243 0.000 1.036 201 T CA 1.834 64.058 62.100 0.208 0.000 1.148 201 T CB -0.367 68.608 68.868 0.178 0.000 0.863 201 T HN 0.471 nan 8.240 nan 0.000 0.436 202 F N 0.315 120.350 119.950 0.142 0.000 2.146 202 F HA -0.014 4.466 4.527 -0.078 0.000 0.298 202 F C 2.194 178.188 175.800 0.323 0.000 1.096 202 F CA 1.310 59.426 58.000 0.194 0.000 1.275 202 F CB -0.293 38.820 39.000 0.189 0.000 1.008 202 F HN 0.375 nan 8.300 nan 0.000 0.480 203 W N 0.264 121.717 121.300 0.256 0.000 2.388 203 W HA -0.214 4.399 4.660 -0.079 0.000 0.294 203 W C 1.489 178.097 176.519 0.148 0.000 1.212 203 W CA 1.430 58.874 57.345 0.166 0.000 1.271 203 W CB -0.554 28.843 29.460 -0.106 0.000 1.126 203 W HN 0.044 nan 8.180 nan 0.000 0.535 204 H N 0.399 119.465 119.070 -0.006 0.000 2.556 204 H HA 0.012 4.522 4.556 -0.077 0.000 0.268 204 H C -0.140 175.098 175.328 -0.150 0.000 0.996 204 H CA 0.632 56.591 56.048 -0.148 0.000 1.157 204 H CB -0.594 29.173 29.762 0.008 0.000 1.355 204 H HN 0.012 nan 8.280 nan 0.000 0.597 205 N N 1.328 119.998 118.700 -0.050 0.000 2.439 205 N HA 0.080 4.774 4.740 -0.077 0.000 0.249 205 N C -1.981 173.457 175.510 -0.121 0.000 1.003 205 N CA -2.236 50.754 53.050 -0.099 0.000 0.942 205 N CB 1.554 39.939 38.487 -0.170 0.000 1.115 205 N HN -0.086 nan 8.380 nan 0.000 0.505 206 P HA -0.028 nan 4.420 nan 0.000 0.225 206 P C 0.555 177.889 177.300 0.057 0.000 1.148 206 P CA 1.044 64.129 63.100 -0.024 0.000 0.779 206 P CB 0.320 31.990 31.700 -0.051 0.000 0.780 207 R N -1.671 118.828 120.500 -0.001 0.000 2.240 207 R HA 0.081 4.375 4.340 -0.077 0.000 0.203 207 R C 0.320 176.631 176.300 0.019 0.000 1.011 207 R CA 0.172 56.294 56.100 0.036 0.000 1.007 207 R CB -0.362 29.926 30.300 -0.021 0.000 0.911 207 R HN 0.207 nan 8.270 nan 0.000 0.468 208 N N 1.806 120.412 118.700 -0.157 0.000 2.442 208 N HA -0.045 4.649 4.740 -0.077 0.000 0.265 208 N C -0.963 174.257 175.510 -0.482 0.000 1.138 208 N CA 0.426 53.205 53.050 -0.451 0.000 0.956 208 N CB 0.573 38.555 38.487 -0.842 0.000 1.067 208 N HN 0.268 nan 8.380 nan 0.000 0.474 209 H N 3.390 122.048 119.070 -0.687 0.000 2.551 209 H HA 0.267 4.776 4.556 -0.079 0.000 0.321 209 H C -0.925 173.987 175.328 -0.692 0.000 1.028 209 H CA -0.626 54.876 56.048 -0.910 0.000 1.215 209 H CB 0.401 29.697 29.762 -0.777 0.000 1.414 209 H HN 0.283 nan 8.280 nan 0.000 0.480 210 F N 4.245 123.970 119.950 -0.375 0.000 2.421 210 F HA 0.431 4.910 4.527 -0.079 0.000 0.337 210 F C 0.473 176.131 175.800 -0.238 0.000 1.105 210 F CA -0.765 57.158 58.000 -0.128 0.000 1.049 210 F CB 1.357 40.478 39.000 0.201 0.000 1.139 210 F HN 0.409 nan 8.300 nan 0.000 0.479 211 R N 2.322 122.888 120.500 0.110 0.000 2.533 211 R HA 0.536 4.830 4.340 -0.077 0.000 0.288 211 R C -1.936 174.428 176.300 0.107 0.000 1.039 211 R CA -0.526 55.590 56.100 0.026 0.000 0.909 211 R CB 1.528 31.727 30.300 -0.168 0.000 1.195 211 R HN 0.894 nan 8.270 nan 0.000 0.438 212 c N 5.016 123.537 118.600 -0.133 0.000 2.239 212 c HA 0.398 4.921 4.570 -0.077 0.000 0.325 212 c C -0.096 173.843 174.090 -0.252 0.000 1.231 212 c CA -0.233 55.801 56.329 -0.491 0.000 1.652 212 c CB 0.584 42.586 42.510 -0.846 0.000 2.284 212 c HN 0.907 nan 8.230 nan 0.000 0.499 213 Q N 3.941 123.661 119.800 -0.133 0.000 2.226 213 Q HA 0.742 5.036 4.340 -0.077 0.000 0.256 213 Q C -1.494 174.452 176.000 -0.090 0.000 0.962 213 Q CA -0.505 55.250 55.803 -0.079 0.000 0.887 213 Q CB 1.806 30.537 28.738 -0.012 0.000 1.282 213 Q HN 0.668 nan 8.270 nan 0.000 0.449 214 V N 3.701 123.561 119.914 -0.090 0.000 2.509 214 V HA 0.169 4.243 4.120 -0.077 0.000 0.289 214 V C -0.910 175.139 176.094 -0.075 0.000 1.026 214 V CA -0.651 61.591 62.300 -0.096 0.000 0.872 214 V CB 1.615 33.353 31.823 -0.142 0.000 1.017 214 V HN 0.804 nan 8.190 nan 0.000 0.436 215 Q N 4.159 123.927 119.800 -0.054 0.000 2.337 215 Q HA 0.413 4.707 4.340 -0.077 0.000 0.255 215 Q C -1.172 174.757 176.000 -0.118 0.000 0.997 215 Q CA -0.420 55.326 55.803 -0.095 0.000 0.925 215 Q CB 0.826 29.507 28.738 -0.094 0.000 1.212 215 Q HN 0.639 nan 8.270 nan 0.000 0.436 216 F N 4.831 124.616 119.950 -0.275 0.000 2.404 216 F HA 0.297 4.787 4.527 -0.060 0.000 0.345 216 F C -0.694 174.922 175.800 -0.307 0.000 1.110 216 F CA -0.475 57.386 58.000 -0.232 0.000 1.130 216 F CB 0.775 39.673 39.000 -0.169 0.000 1.129 216 F HN 0.544 nan 8.300 nan 0.000 0.500 217 H N 5.299 123.922 119.070 -0.744 0.000 2.581 217 H HA 0.464 4.978 4.556 -0.070 0.000 0.308 217 H C 0.224 174.990 175.328 -0.936 0.000 1.040 217 H CA -0.189 55.516 56.048 -0.571 0.000 1.231 217 H CB 1.105 30.709 29.762 -0.263 0.000 1.396 217 H HN 0.903 nan 8.280 nan 0.000 0.467 218 G N 2.488 110.974 108.800 -0.522 0.000 3.259 218 G HA2 0.341 4.255 3.960 -0.077 0.000 0.178 218 G HA3 0.341 4.255 3.960 -0.077 0.000 0.178 218 G C -0.255 174.590 174.900 -0.091 0.000 1.129 218 G CA -0.797 44.110 45.100 -0.323 0.000 0.816 218 G HN 0.401 nan 8.290 nan 0.000 0.634 219 L N 1.149 122.354 121.223 -0.030 0.000 2.483 219 L HA 0.332 4.626 4.340 -0.077 0.000 0.275 219 L C 1.047 177.907 176.870 -0.016 0.000 1.220 219 L CA -0.102 54.732 54.840 -0.010 0.000 0.833 219 L CB 1.045 43.100 42.059 -0.008 0.000 1.102 219 L HN 0.464 nan 8.230 nan 0.000 0.490 220 S N 0.211 115.913 115.700 0.003 0.000 2.652 220 S HA 0.100 4.524 4.470 -0.077 0.000 0.270 220 S C 1.009 175.612 174.600 0.005 0.000 1.243 220 S CA -0.608 57.593 58.200 0.002 0.000 0.999 220 S CB 1.160 64.365 63.200 0.008 0.000 0.973 220 S HN 0.624 nan 8.310 nan 0.000 0.544 221 E N 1.445 121.645 120.200 0.001 0.000 2.153 221 E HA -0.127 4.177 4.350 -0.077 0.000 0.194 221 E C 1.711 178.321 176.600 0.018 0.000 0.988 221 E CA 1.073 57.476 56.400 0.004 0.000 0.811 221 E CB -0.024 29.677 29.700 0.001 0.000 0.746 221 E HN 0.642 nan 8.360 nan 0.000 0.466 222 E N 1.166 121.377 120.200 0.019 0.000 2.017 222 E HA -0.104 4.200 4.350 -0.077 0.000 0.193 222 E C 0.279 176.903 176.600 0.040 0.000 0.997 222 E CA 0.497 56.912 56.400 0.024 0.000 0.804 222 E CB -0.476 29.235 29.700 0.018 0.000 0.757 222 E HN 0.228 nan 8.360 nan 0.000 0.448 223 D N 2.429 122.857 120.400 0.046 0.000 2.730 223 D HA -0.071 4.523 4.640 -0.077 0.000 0.225 223 D C 0.130 176.496 176.300 0.110 0.000 1.107 223 D CA 0.868 54.912 54.000 0.074 0.000 0.837 223 D CB 0.327 41.176 40.800 0.083 0.000 1.171 223 D HN -0.049 nan 8.370 nan 0.000 0.498 224 K N 1.630 122.100 120.400 0.117 0.000 2.298 224 K HA 0.196 4.470 4.320 -0.077 0.000 0.280 224 K C -0.055 176.693 176.600 0.247 0.000 1.032 224 K CA -0.455 55.916 56.287 0.140 0.000 0.958 224 K CB 1.545 34.094 32.500 0.081 0.000 0.978 224 K HN 0.527 nan 8.250 nan 0.000 0.472 225 W N 6.357 127.669 121.300 0.020 0.000 2.318 225 W HA 0.217 4.875 4.660 -0.003 0.000 0.315 225 W C -2.146 174.384 176.519 0.018 0.000 1.033 225 W CA -2.148 55.212 57.345 0.025 0.000 1.275 225 W CB 1.455 30.933 29.460 0.029 0.000 1.250 225 W HN 0.443 nan 8.180 nan 0.000 0.421 226 P HA 0.110 nan 4.420 nan 0.000 0.226 226 P C -0.910 176.073 177.300 -0.529 0.000 1.758 226 P CA 0.646 63.529 63.100 -0.362 0.000 0.896 226 P CB 0.277 31.815 31.700 -0.270 0.000 1.784 227 E N -0.602 119.220 120.200 -0.629 0.000 2.380 227 E HA 0.463 4.767 4.350 -0.077 0.000 0.281 227 E C -0.572 175.949 176.600 -0.132 0.000 0.999 227 E CA -0.897 55.231 56.400 -0.453 0.000 0.800 227 E CB 0.941 30.226 29.700 -0.692 0.000 1.228 227 E HN 0.022 nan 8.360 nan 0.000 0.436 228 G N 1.958 110.744 108.800 -0.023 0.000 3.343 228 G HA2 0.365 4.279 3.960 -0.077 0.000 0.264 228 G HA3 0.365 4.279 3.960 -0.077 0.000 0.264 228 G C -0.466 174.514 174.900 0.134 0.000 0.884 228 G CA 0.502 45.641 45.100 0.066 0.000 1.916 228 G HN 0.390 nan 8.290 nan 0.000 0.618 229 S N 0.019 115.886 115.700 0.278 0.000 2.596 229 S HA 0.712 5.136 4.470 -0.077 0.000 0.270 229 S C -3.317 171.476 174.600 0.321 0.000 1.155 229 S CA -1.468 56.907 58.200 0.292 0.000 0.827 229 S CB 2.120 65.526 63.200 0.343 0.000 1.130 229 S HN -0.021 nan 8.310 nan 0.000 0.467 230 P HA 0.108 nan 4.420 nan 0.000 0.262 230 P C -0.735 176.395 177.300 -0.284 0.000 1.182 230 P CA 0.080 63.166 63.100 -0.023 0.000 0.761 230 P CB 0.271 31.945 31.700 -0.043 0.000 0.795 231 K N 6.191 126.363 120.400 -0.380 0.000 2.412 231 K HA 0.064 4.338 4.320 -0.077 0.000 0.284 231 K C -1.837 174.390 176.600 -0.621 0.000 1.046 231 K CA -1.359 54.453 56.287 -0.792 0.000 0.999 231 K CB 0.061 32.352 32.500 -0.348 0.000 0.941 231 K HN 0.319 nan 8.250 nan 0.000 0.474 232 P HA -0.008 nan 4.420 nan 0.000 0.241 232 P C -0.031 177.197 177.300 -0.121 0.000 1.760 232 P CA -0.266 62.616 63.100 -0.363 0.000 1.081 232 P CB -0.131 31.365 31.700 -0.340 0.000 1.975 233 V N 0.481 120.333 119.914 -0.104 0.000 3.385 233 V HA 0.361 4.435 4.120 -0.077 0.000 0.301 233 V C 0.663 176.788 176.094 0.051 0.000 1.082 233 V CA -0.384 61.893 62.300 -0.038 0.000 1.085 233 V CB -0.352 31.436 31.823 -0.058 0.000 1.152 233 V HN 0.187 nan 8.190 nan 0.000 0.465 234 T N 3.870 118.418 114.554 -0.010 0.000 2.888 234 T HA 0.447 4.750 4.350 -0.077 0.000 0.301 234 T C -0.078 174.600 174.700 -0.035 0.000 1.001 234 T CA 0.175 62.241 62.100 -0.057 0.000 1.147 234 T CB -0.163 68.635 68.868 -0.116 0.000 0.931 234 T HN 1.021 nan 8.240 nan 0.000 0.541 235 Q N 2.098 121.884 119.800 -0.023 0.000 2.702 235 Q HA 0.385 4.679 4.340 -0.077 0.000 0.289 235 Q C -1.708 174.260 176.000 -0.053 0.000 0.923 235 Q CA -1.239 54.540 55.803 -0.039 0.000 0.787 235 Q CB 1.130 29.859 28.738 -0.014 0.000 1.476 235 Q HN 0.308 nan 8.270 nan 0.000 0.402 236 N N 0.712 119.368 118.700 -0.074 0.000 2.456 236 N HA 0.584 5.278 4.740 -0.077 0.000 0.288 236 N C -1.111 174.352 175.510 -0.079 0.000 1.059 236 N CA -0.169 52.830 53.050 -0.085 0.000 0.946 236 N CB 1.258 39.679 38.487 -0.110 0.000 1.150 236 N HN 0.492 nan 8.380 nan 0.000 0.479 237 I N 1.133 121.655 120.570 -0.081 0.000 2.499 237 I HA 0.265 4.389 4.170 -0.077 0.000 0.288 237 I C -0.412 175.654 176.117 -0.084 0.000 1.048 237 I CA -0.355 60.898 61.300 -0.078 0.000 1.062 237 I CB 1.677 39.627 38.000 -0.083 0.000 1.238 237 I HN 0.264 nan 8.210 nan 0.000 0.426 238 S N 3.907 119.563 115.700 -0.074 0.000 2.599 238 S HA 0.887 5.311 4.470 -0.077 0.000 0.287 238 S C -0.761 173.814 174.600 -0.042 0.000 1.105 238 S CA -0.769 57.385 58.200 -0.076 0.000 0.899 238 S CB 2.250 65.397 63.200 -0.088 0.000 1.100 238 S HN 0.686 nan 8.310 nan 0.000 0.482 239 A N 1.744 124.538 122.820 -0.044 0.000 2.371 239 A HA 0.809 5.083 4.320 -0.077 0.000 0.311 239 A C -0.621 176.975 177.584 0.019 0.000 1.068 239 A CA -0.784 51.251 52.037 -0.003 0.000 0.744 239 A CB 0.989 19.982 19.000 -0.010 0.000 1.239 239 A HN 0.865 nan 8.150 nan 0.000 0.435 240 E N 0.767 121.015 120.200 0.080 0.000 2.433 240 E HA 0.861 5.165 4.350 -0.077 0.000 0.273 240 E C -0.619 176.105 176.600 0.206 0.000 0.950 240 E CA -1.071 55.391 56.400 0.103 0.000 0.796 240 E CB 2.152 31.892 29.700 0.068 0.000 1.330 240 E HN 1.193 nan 8.360 nan 0.000 0.455 241 A N 0.589 123.554 122.820 0.242 0.000 2.609 241 A HA 0.612 4.886 4.320 -0.077 0.000 0.291 241 A C -1.964 175.883 177.584 0.438 0.000 1.096 241 A CA -0.796 51.495 52.037 0.423 0.000 0.684 241 A CB 1.422 20.705 19.000 0.471 0.000 1.282 241 A HN 0.564 nan 8.150 nan 0.000 0.412 242 W N 0.486 122.016 121.300 0.384 0.000 2.761 242 W HA 0.543 5.155 4.660 -0.080 0.000 0.340 242 W C 0.585 177.129 176.519 0.042 0.000 1.072 242 W CA -0.338 57.162 57.345 0.257 0.000 1.215 242 W CB 2.017 31.531 29.460 0.091 0.000 1.420 242 W HN 1.182 nan 8.180 nan 0.000 0.519 243 G N 2.478 111.368 108.800 0.151 0.000 2.491 243 G HA2 0.259 4.173 3.960 -0.077 0.000 0.238 243 G HA3 0.259 4.173 3.960 -0.077 0.000 0.238 243 G C -0.329 174.284 174.900 -0.479 0.000 1.277 243 G CA -0.350 44.481 45.100 -0.449 0.000 0.851 243 G HN 0.377 nan 8.290 nan 0.000 0.573 244 R N 0.799 120.821 120.500 -0.798 0.000 2.532 244 R HA 0.559 4.853 4.340 -0.077 0.000 0.295 244 R C 0.609 176.815 176.300 -0.156 0.000 0.968 244 R CA -0.509 55.406 56.100 -0.308 0.000 0.916 244 R CB 1.801 32.019 30.300 -0.138 0.000 1.124 244 R HN 0.665 nan 8.270 nan 0.000 0.463 245 A N 1.407 124.161 122.820 -0.111 0.000 2.267 245 A HA 0.202 4.475 4.320 -0.077 0.000 0.276 245 A C -0.274 177.186 177.584 -0.207 0.000 1.336 245 A CA 0.279 52.236 52.037 -0.133 0.000 0.815 245 A CB 0.288 19.231 19.000 -0.096 0.000 1.256 245 A HN 0.768 nan 8.150 nan 0.000 0.512 246 D N -4.338 115.912 120.400 -0.250 0.000 2.622 246 D HA 0.539 5.133 4.640 -0.077 0.000 0.255 246 D C -0.891 175.328 176.300 -0.135 0.000 1.246 246 D CA 0.711 54.565 54.000 -0.244 0.000 0.795 246 D CB 1.580 42.045 40.800 -0.558 0.000 1.369 246 D HN 1.233 nan 8.370 nan 0.000 0.425 247 C N 0.000 119.255 119.300 -0.076 0.000 2.653 247 C HA 0.000 4.414 4.460 -0.077 0.000 0.325 247 C CA 0.000 58.996 59.018 -0.037 0.000 1.963 247 C CB 0.000 27.717 27.740 -0.039 0.000 2.134 247 C HN 0.000 nan 8.230 nan 0.000 0.568