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 3eey_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLTIKNSLGQ SHDYIKMFVK EGDTVVDATC GNGNDTAFLA SLVGENGRVF DATA SEQUENCE GFDIQDKAIA NTTKKLTDLN LIDRVTLIKD GHQNMDKYID CPVKAVMFNL DATA SEQUENCE GYLPSGDHSI STRPETTIQA LSKAMELLVT GGIITVVIYY GGDTGFEEKE DATA SEQUENCE KVLEFLKGVD QKKFIVQRTD FINQANCPPI LVCIEKISEX XXHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.001 0.000 1.055 0 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 L N 3.789 125.014 121.223 0.003 0.000 2.737 1 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 1 L C -0.274 176.602 176.870 0.011 0.000 1.219 1 L CA 0.636 55.480 54.840 0.007 0.000 1.021 1 L CB -0.534 41.529 42.059 0.007 0.000 1.291 1 L HN 0.496 nan 8.230 nan 0.000 0.470 2 T N 0.166 114.724 114.554 0.007 0.000 2.907 2 T HA 0.283 4.633 4.350 -0.000 0.000 0.298 2 T C 0.592 175.304 174.700 0.020 0.000 1.017 2 T CA -0.309 61.796 62.100 0.008 0.000 1.118 2 T CB 0.885 69.749 68.868 -0.006 0.000 0.948 2 T HN 0.024 nan 8.240 nan 0.000 0.531 3 I N 3.182 123.776 120.570 0.040 0.000 2.598 3 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 3 I C 0.995 177.146 176.117 0.057 0.000 1.140 3 I CA 0.106 61.455 61.300 0.081 0.000 1.420 3 I CB 0.314 38.402 38.000 0.147 0.000 1.387 3 I HN 0.438 nan 8.210 nan 0.000 0.553 4 K N 5.501 125.944 120.400 0.072 0.000 2.202 4 K HA 0.148 4.467 4.320 -0.000 0.000 0.264 4 K C 0.135 176.765 176.600 0.049 0.000 1.010 4 K CA -0.728 55.575 56.287 0.027 0.000 0.940 4 K CB 0.472 32.991 32.500 0.031 0.000 0.983 4 K HN 0.580 nan 8.250 nan 0.000 0.475 5 N N -0.047 118.591 118.700 -0.104 0.000 2.263 5 N HA -0.052 4.688 4.740 -0.000 0.000 0.239 5 N C 0.352 175.945 175.510 0.139 0.000 1.317 5 N CA 0.091 53.042 53.050 -0.165 0.000 0.909 5 N CB 0.197 38.538 38.487 -0.243 0.000 1.171 5 N HN 0.357 nan 8.380 nan 0.000 0.492 6 S N -0.707 115.137 115.700 0.239 0.000 2.370 6 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 6 S C 1.655 176.321 174.600 0.109 0.000 1.033 6 S CA 0.864 59.187 58.200 0.205 0.000 1.011 6 S CB -0.500 62.785 63.200 0.142 0.000 0.852 6 S HN 0.542 nan 8.310 nan 0.000 0.457 7 L N 2.070 123.319 121.223 0.044 0.000 2.012 7 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 7 L C 2.295 179.153 176.870 -0.021 0.000 1.073 7 L CA 2.132 56.992 54.840 0.034 0.000 0.748 7 L CB -1.326 40.738 42.059 0.009 0.000 0.891 7 L HN 0.312 nan 8.230 nan 0.000 0.431 8 G N -1.772 106.995 108.800 -0.056 0.000 2.408 8 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 8 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 8 G C 1.466 176.388 174.900 0.037 0.000 1.150 8 G CA 0.638 45.684 45.100 -0.090 0.000 0.776 8 G HN 0.538 nan 8.290 nan 0.000 0.542 9 Q N 0.670 120.547 119.800 0.128 0.000 2.119 9 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 9 Q C 3.021 179.224 176.000 0.339 0.000 0.972 9 Q CA 1.487 57.425 55.803 0.225 0.000 0.847 9 Q CB -0.157 28.756 28.738 0.292 0.000 0.903 9 Q HN 0.655 nan 8.270 nan 0.000 0.433 10 S N 0.179 116.051 115.700 0.287 0.000 2.370 10 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 10 S C 1.690 176.477 174.600 0.312 0.000 1.033 10 S CA 1.159 59.534 58.200 0.293 0.000 1.011 10 S CB -0.756 62.579 63.200 0.225 0.000 0.852 10 S HN 0.462 nan 8.310 nan 0.000 0.457 11 H N 1.534 120.623 119.070 0.031 0.000 2.352 11 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 11 H C 1.823 177.266 175.328 0.192 0.000 1.097 11 H CA 1.592 57.593 56.048 -0.079 0.000 1.311 11 H CB -0.284 29.185 29.762 -0.488 0.000 1.377 11 H HN 0.452 nan 8.280 nan 0.000 0.504 12 D N 0.371 120.923 120.400 0.252 0.000 2.117 12 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 12 D C 1.979 178.372 176.300 0.155 0.000 0.987 12 D CA 1.067 55.160 54.000 0.155 0.000 0.829 12 D CB -0.598 40.220 40.800 0.029 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.460 13 Y N 0.454 120.881 120.300 0.211 0.000 2.224 13 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 13 Y C 2.362 178.447 175.900 0.308 0.000 1.146 13 Y CA 0.417 58.664 58.100 0.246 0.000 1.182 13 Y CB 0.021 38.569 38.460 0.147 0.000 0.983 13 Y HN -0.017 nan 8.280 nan 0.000 0.524 14 I N 0.043 120.864 120.570 0.418 0.000 2.202 14 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 14 I C 2.182 178.482 176.117 0.304 0.000 1.091 14 I CA 1.437 62.945 61.300 0.347 0.000 1.368 14 I CB -1.060 37.161 38.000 0.369 0.000 1.058 14 I HN 0.120 nan 8.210 nan 0.000 0.410 15 K N 0.446 121.040 120.400 0.322 0.000 2.113 15 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 15 K C 2.161 178.852 176.600 0.152 0.000 1.047 15 K CA 1.639 58.052 56.287 0.211 0.000 0.928 15 K CB -0.156 32.486 32.500 0.237 0.000 0.716 15 K HN 0.205 nan 8.250 nan 0.000 0.446 16 M N -1.481 118.230 119.600 0.185 0.000 2.229 16 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 16 M C 1.292 177.583 176.300 -0.015 0.000 1.063 16 M CA 1.509 56.853 55.300 0.075 0.000 1.114 16 M CB 0.005 32.654 32.600 0.082 0.000 1.387 16 M HN 0.089 nan 8.290 nan 0.000 0.420 17 F N -1.337 118.661 119.950 0.080 0.000 2.559 17 F HA 0.131 4.658 4.527 -0.000 0.000 0.286 17 F C 0.715 176.541 175.800 0.043 0.000 1.108 17 F CA -0.149 57.894 58.000 0.071 0.000 1.436 17 F CB 0.488 39.548 39.000 0.100 0.000 1.130 17 F HN -0.328 nan 8.300 nan 0.000 0.584 18 V N 3.088 123.119 119.914 0.195 0.000 2.408 18 V HA 0.175 4.295 4.120 -0.000 0.000 0.267 18 V C 0.046 176.158 176.094 0.030 0.000 1.047 18 V CA -0.626 61.727 62.300 0.088 0.000 0.937 18 V CB 0.527 32.364 31.823 0.023 0.000 0.999 18 V HN -0.054 nan 8.190 nan 0.000 0.472 19 K N 3.255 123.669 120.400 0.023 0.000 2.132 19 K HA 0.503 4.823 4.320 -0.000 0.000 0.241 19 K C 0.085 176.679 176.600 -0.010 0.000 1.000 19 K CA -0.735 55.553 56.287 0.002 0.000 0.911 19 K CB 1.175 33.679 32.500 0.006 0.000 1.093 19 K HN 0.600 nan 8.250 nan 0.000 0.460 20 E N -0.036 120.155 120.200 -0.016 0.000 2.360 20 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 20 E C 0.569 177.161 176.600 -0.012 0.000 1.022 20 E CA 0.401 56.789 56.400 -0.021 0.000 0.887 20 E CB 0.374 30.061 29.700 -0.021 0.000 0.990 20 E HN 0.813 nan 8.360 nan 0.000 0.426 21 G N 3.188 111.978 108.800 -0.016 0.000 2.175 21 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 21 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 21 G C 0.054 174.956 174.900 0.003 0.000 0.982 21 G CA -0.072 45.023 45.100 -0.008 0.000 0.641 21 G HN 0.538 nan 8.290 nan 0.000 0.527 22 D N 0.766 121.169 120.400 0.006 0.000 2.358 22 D HA 0.520 5.160 4.640 -0.000 0.000 0.244 22 D C 0.451 176.770 176.300 0.032 0.000 1.163 22 D CA 0.627 54.643 54.000 0.026 0.000 0.945 22 D CB 0.848 41.668 40.800 0.032 0.000 1.152 22 D HN 0.065 nan 8.370 nan 0.000 0.451 23 T N 0.590 115.183 114.554 0.066 0.000 2.758 23 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 23 T C 0.066 174.838 174.700 0.120 0.000 0.981 23 T CA -0.685 61.478 62.100 0.105 0.000 0.965 23 T CB 0.817 69.788 68.868 0.172 0.000 0.927 23 T HN 0.224 nan 8.240 nan 0.000 0.448 24 V N 1.052 121.034 119.914 0.112 0.000 3.074 24 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 24 V C -0.812 175.376 176.094 0.157 0.000 1.117 24 V CA -0.987 61.375 62.300 0.103 0.000 1.014 24 V CB 2.045 33.890 31.823 0.036 0.000 1.057 24 V HN 0.539 nan 8.190 nan 0.000 0.438 25 V N 1.313 121.303 119.914 0.127 0.000 2.531 25 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 25 V C -1.073 175.060 176.094 0.065 0.000 1.034 25 V CA -0.174 62.220 62.300 0.158 0.000 0.865 25 V CB 1.540 33.461 31.823 0.162 0.000 0.995 25 V HN 1.042 nan 8.190 nan 0.000 0.424 26 D N 3.504 123.954 120.400 0.082 0.000 2.428 26 D HA 0.507 5.146 4.640 -0.000 0.000 0.221 26 D C 0.790 177.134 176.300 0.074 0.000 1.123 26 D CA -0.081 53.940 54.000 0.035 0.000 0.869 26 D CB 1.893 42.718 40.800 0.041 0.000 1.032 26 D HN 0.620 nan 8.370 nan 0.000 0.506 27 A N 3.002 125.746 122.820 -0.127 0.000 2.167 27 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 27 A C 0.921 178.574 177.584 0.114 0.000 1.151 27 A CA 0.766 52.710 52.037 -0.155 0.000 0.735 27 A CB -0.058 18.323 19.000 -1.031 0.000 0.802 27 A HN 0.529 nan 8.150 nan 0.000 0.467 28 T N -4.770 109.828 114.554 0.072 0.000 3.198 28 T HA 0.287 4.637 4.350 -0.000 0.000 0.352 28 T C 0.481 175.227 174.700 0.077 0.000 1.197 28 T CA -0.250 61.926 62.100 0.127 0.000 1.427 28 T CB -0.180 68.783 68.868 0.160 0.000 0.983 28 T HN 0.106 nan 8.240 nan 0.000 0.560 29 C N 1.946 121.287 119.300 0.068 0.000 2.436 29 C HA 0.329 4.789 4.460 -0.000 0.000 0.277 29 C C 2.552 177.561 174.990 0.032 0.000 1.241 29 C CA 1.862 60.904 59.018 0.041 0.000 1.721 29 C CB -1.340 26.412 27.740 0.020 0.000 2.043 29 C HN 1.325 nan 8.230 nan 0.000 0.472 30 G N 0.587 109.402 108.800 0.026 0.000 2.622 30 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.307 30 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.307 30 G C 0.637 175.546 174.900 0.015 0.000 1.226 30 G CA 0.758 45.867 45.100 0.015 0.000 0.997 30 G HN 0.450 nan 8.290 nan 0.000 0.551 31 N N 2.742 121.451 118.700 0.014 0.000 2.463 31 N HA 0.217 4.957 4.740 -0.000 0.000 0.181 31 N C 1.794 177.317 175.510 0.021 0.000 1.078 31 N CA 2.030 55.090 53.050 0.016 0.000 0.902 31 N CB 0.227 38.723 38.487 0.015 0.000 0.970 31 N HN 2.015 nan 8.380 nan 0.000 0.451 32 G N 0.771 109.588 108.800 0.028 0.000 2.134 32 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.209 32 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.209 32 G C 0.862 175.796 174.900 0.058 0.000 0.993 32 G CA 0.050 45.170 45.100 0.034 0.000 0.669 32 G HN 0.254 nan 8.290 nan 0.000 0.519 33 N N 0.774 119.517 118.700 0.071 0.000 2.106 33 N HA -0.069 4.670 4.740 -0.000 0.000 0.188 33 N C 1.409 177.020 175.510 0.168 0.000 1.029 33 N CA 1.560 54.674 53.050 0.106 0.000 0.848 33 N CB -0.179 38.362 38.487 0.089 0.000 1.007 33 N HN 0.379 nan 8.380 nan 0.000 0.423 34 D N 0.290 120.783 120.400 0.156 0.000 2.178 34 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 34 D C 1.725 178.129 176.300 0.174 0.000 0.974 34 D CA 0.924 55.035 54.000 0.184 0.000 0.841 34 D CB -0.365 40.514 40.800 0.130 0.000 0.953 34 D HN 0.300 nan 8.370 nan 0.000 0.478 35 T N 0.438 115.053 114.554 0.101 0.000 2.777 35 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 35 T C 2.108 176.832 174.700 0.040 0.000 1.040 35 T CA 1.334 63.462 62.100 0.048 0.000 1.141 35 T CB -0.271 68.606 68.868 0.016 0.000 0.868 35 T HN 0.167 nan 8.240 nan 0.000 0.444 36 A N 1.362 124.225 122.820 0.071 0.000 1.902 36 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 36 A C 2.021 179.662 177.584 0.096 0.000 1.181 36 A CA 1.296 53.373 52.037 0.067 0.000 0.623 36 A CB -0.985 18.062 19.000 0.079 0.000 0.818 36 A HN 0.461 nan 8.150 nan 0.000 0.443 37 F N 0.711 120.664 119.950 0.006 0.000 2.069 37 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 37 F C 1.852 177.633 175.800 -0.031 0.000 1.113 37 F CA 1.848 59.845 58.000 -0.004 0.000 1.214 37 F CB -0.477 38.502 39.000 -0.034 0.000 0.978 37 F HN 0.136 nan 8.300 nan 0.000 0.474 38 L N 0.061 121.122 121.223 -0.269 0.000 2.083 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 38 L C 2.803 179.535 176.870 -0.229 0.000 1.083 38 L CA 1.169 55.807 54.840 -0.337 0.000 0.752 38 L CB -1.134 40.850 42.059 -0.124 0.000 0.899 38 L HN 0.321 nan 8.230 nan 0.000 0.433 39 A N -0.041 122.699 122.820 -0.134 0.000 1.898 39 A HA -0.208 4.111 4.320 -0.000 0.000 0.216 39 A C 2.521 180.043 177.584 -0.102 0.000 1.181 39 A CA 1.866 53.843 52.037 -0.102 0.000 0.620 39 A CB -0.658 18.302 19.000 -0.066 0.000 0.819 39 A HN 0.518 nan 8.150 nan 0.000 0.442 40 S N -0.092 115.546 115.700 -0.104 0.000 2.402 40 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 40 S C 1.792 176.323 174.600 -0.115 0.000 1.021 40 S CA 1.328 59.479 58.200 -0.081 0.000 0.974 40 S CB -0.601 62.580 63.200 -0.032 0.000 0.800 40 S HN 0.448 nan 8.310 nan 0.000 0.484 41 L N 0.419 121.518 121.223 -0.207 0.000 2.240 41 L HA 0.158 4.497 4.340 -0.000 0.000 0.211 41 L C 2.502 179.298 176.870 -0.123 0.000 1.106 41 L CA 0.572 55.294 54.840 -0.197 0.000 0.793 41 L CB -0.245 41.612 42.059 -0.336 0.000 0.927 41 L HN 0.304 nan 8.230 nan 0.000 0.446 42 V N -0.738 119.106 119.914 -0.117 0.000 3.471 42 V HA 0.282 4.401 4.120 -0.000 0.000 0.258 42 V C 1.141 177.200 176.094 -0.059 0.000 1.192 42 V CA 0.802 63.054 62.300 -0.080 0.000 1.116 42 V CB -0.056 31.717 31.823 -0.082 0.000 0.792 42 V HN 0.634 nan 8.190 nan 0.000 0.459 43 G N 0.297 109.061 108.800 -0.060 0.000 2.741 43 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 43 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 43 G C 0.287 175.160 174.900 -0.044 0.000 1.364 43 G CA 0.388 45.461 45.100 -0.045 0.000 0.866 43 G HN 0.315 nan 8.290 nan 0.000 0.555 44 E N -0.238 119.941 120.200 -0.035 0.000 2.106 44 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 44 E C 2.164 178.742 176.600 -0.036 0.000 0.984 44 E CA 1.504 57.883 56.400 -0.034 0.000 0.806 44 E CB -0.043 29.642 29.700 -0.026 0.000 0.750 44 E HN 0.402 nan 8.360 nan 0.000 0.458 45 N N -0.117 118.565 118.700 -0.030 0.000 2.322 45 N HA 0.070 4.810 4.740 -0.000 0.000 0.194 45 N C 0.184 175.677 175.510 -0.029 0.000 1.126 45 N CA 0.481 53.516 53.050 -0.026 0.000 0.845 45 N CB 0.865 39.342 38.487 -0.016 0.000 0.976 45 N HN 0.049 nan 8.380 nan 0.000 0.475 46 G N 0.288 109.064 108.800 -0.040 0.000 2.511 46 G HA2 0.548 4.508 3.960 -0.000 0.000 0.316 46 G HA3 0.548 4.508 3.960 -0.000 0.000 0.316 46 G C -0.570 174.285 174.900 -0.075 0.000 1.210 46 G CA -0.303 44.771 45.100 -0.044 0.000 0.969 46 G HN 0.094 nan 8.290 nan 0.000 0.492 47 R N -0.747 119.703 120.500 -0.083 0.000 2.574 47 R HA 0.550 4.890 4.340 -0.000 0.000 0.288 47 R C -1.543 174.654 176.300 -0.171 0.000 1.004 47 R CA -0.479 55.517 56.100 -0.173 0.000 0.895 47 R CB 1.880 32.056 30.300 -0.207 0.000 1.191 47 R HN 0.369 nan 8.270 nan 0.000 0.444 48 V N 5.477 125.244 119.914 -0.245 0.000 2.409 48 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 48 V C -0.741 175.175 176.094 -0.297 0.000 1.020 48 V CA -0.589 61.609 62.300 -0.168 0.000 0.848 48 V CB 1.191 32.944 31.823 -0.117 0.000 0.990 48 V HN 0.598 nan 8.190 nan 0.000 0.430 49 F N 2.749 122.660 119.950 -0.064 0.000 2.410 49 F HA 0.705 5.232 4.527 -0.000 0.000 0.349 49 F C 0.976 176.649 175.800 -0.212 0.000 1.117 49 F CA -0.153 57.750 58.000 -0.161 0.000 1.104 49 F CB 1.673 40.629 39.000 -0.074 0.000 1.122 49 F HN 0.564 nan 8.300 nan 0.000 0.483 50 G N 3.236 111.905 108.800 -0.219 0.000 2.416 50 G HA2 0.664 4.624 3.960 -0.000 0.000 0.329 50 G HA3 0.664 4.624 3.960 -0.000 0.000 0.329 50 G C -1.769 172.866 174.900 -0.442 0.000 1.173 50 G CA -0.421 44.563 45.100 -0.192 0.000 0.929 50 G HN 0.386 nan 8.290 nan 0.000 0.475 51 F N 0.702 120.632 119.950 -0.034 0.000 2.540 51 F HA 0.567 5.094 4.527 -0.000 0.000 0.317 51 F C -0.097 175.667 175.800 -0.060 0.000 1.104 51 F CA -0.664 57.297 58.000 -0.064 0.000 0.913 51 F CB 3.005 41.976 39.000 -0.048 0.000 1.170 51 F HN 0.304 nan 8.300 nan 0.000 0.450 52 D N 1.870 122.328 120.400 0.097 0.000 2.623 52 D HA 0.321 4.961 4.640 -0.000 0.000 0.241 52 D C 0.016 176.322 176.300 0.011 0.000 1.241 52 D CA -0.338 53.682 54.000 0.034 0.000 0.788 52 D CB 2.257 43.067 40.800 0.017 0.000 1.413 52 D HN 0.565 nan 8.370 nan 0.000 0.429 53 I N -1.435 119.127 120.570 -0.013 0.000 3.883 53 I HA 0.270 4.440 4.170 -0.000 0.000 0.326 53 I C 0.250 176.368 176.117 0.002 0.000 1.283 53 I CA -0.057 61.237 61.300 -0.009 0.000 1.161 53 I CB 0.260 38.243 38.000 -0.029 0.000 1.012 53 I HN 0.005 nan 8.210 nan 0.000 0.421 54 Q N 1.644 121.447 119.800 0.005 0.000 2.282 54 Q HA 0.227 4.567 4.340 -0.000 0.000 0.260 54 Q C -0.168 175.836 176.000 0.006 0.000 0.964 54 Q CA -0.660 55.149 55.803 0.010 0.000 0.880 54 Q CB 2.368 31.117 28.738 0.018 0.000 1.286 54 Q HN 0.156 nan 8.270 nan 0.000 0.445 55 D N 1.475 121.879 120.400 0.007 0.000 2.144 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 55 D C 1.442 177.744 176.300 0.004 0.000 0.978 55 D CA 1.219 55.221 54.000 0.003 0.000 0.833 55 D CB 0.335 41.138 40.800 0.005 0.000 0.961 55 D HN 0.471 nan 8.370 nan 0.000 0.470 56 K N 0.873 121.278 120.400 0.009 0.000 2.057 56 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 56 K C 1.961 178.568 176.600 0.011 0.000 1.049 56 K CA 1.222 57.516 56.287 0.012 0.000 0.931 56 K CB 0.060 32.571 32.500 0.019 0.000 0.714 56 K HN -0.021 nan 8.250 nan 0.000 0.440 57 A N 1.215 124.042 122.820 0.012 0.000 1.929 57 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 57 A C 1.983 179.567 177.584 -0.000 0.000 1.176 57 A CA 0.869 52.912 52.037 0.010 0.000 0.628 57 A CB -0.310 18.699 19.000 0.014 0.000 0.816 57 A HN 0.254 nan 8.150 nan 0.000 0.444 58 I N 0.041 120.606 120.570 -0.007 0.000 2.252 58 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 58 I C 2.892 178.998 176.117 -0.018 0.000 1.102 58 I CA 1.457 62.745 61.300 -0.020 0.000 1.385 58 I CB -1.503 36.480 38.000 -0.028 0.000 1.064 58 I HN 0.362 nan 8.210 nan 0.000 0.414 59 A N 1.148 123.962 122.820 -0.010 0.000 1.898 59 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 59 A C 2.073 179.654 177.584 -0.005 0.000 1.181 59 A CA 1.691 53.724 52.037 -0.008 0.000 0.620 59 A CB -0.644 18.354 19.000 -0.003 0.000 0.819 59 A HN 0.382 nan 8.150 nan 0.000 0.442 60 N N -0.183 118.517 118.700 -0.000 0.000 2.166 60 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 60 N C 1.669 177.180 175.510 0.001 0.000 1.019 60 N CA 1.898 54.950 53.050 0.003 0.000 0.856 60 N CB -0.728 37.764 38.487 0.009 0.000 0.993 60 N HN 0.492 nan 8.380 nan 0.000 0.426 61 T N -0.068 114.484 114.554 -0.003 0.000 2.857 61 T HA -0.046 4.303 4.350 -0.000 0.000 0.266 61 T C 1.827 176.518 174.700 -0.015 0.000 1.048 61 T CA 1.427 63.523 62.100 -0.007 0.000 1.139 61 T CB -0.457 68.404 68.868 -0.013 0.000 0.874 61 T HN 0.297 nan 8.240 nan 0.000 0.455 62 T N 1.867 116.409 114.554 -0.020 0.000 2.746 62 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 62 T C 1.934 176.624 174.700 -0.016 0.000 1.039 62 T CA 1.171 63.257 62.100 -0.024 0.000 1.142 62 T CB -0.136 68.718 68.868 -0.025 0.000 0.866 62 T HN 0.384 nan 8.240 nan 0.000 0.444 63 K N 1.038 121.433 120.400 -0.009 0.000 2.026 63 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 63 K C 2.418 179.017 176.600 -0.002 0.000 1.048 63 K CA 1.041 57.325 56.287 -0.005 0.000 0.929 63 K CB -0.016 32.483 32.500 -0.001 0.000 0.713 63 K HN 0.055 nan 8.250 nan 0.000 0.439 64 K N 0.774 121.175 120.400 0.001 0.000 2.009 64 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 64 K C 2.187 178.789 176.600 0.003 0.000 1.049 64 K CA 1.571 57.862 56.287 0.007 0.000 0.929 64 K CB -0.327 32.181 32.500 0.013 0.000 0.714 64 K HN 0.225 nan 8.250 nan 0.000 0.440 65 L N 0.429 121.650 121.223 -0.004 0.000 2.141 65 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 65 L C 2.341 179.203 176.870 -0.014 0.000 1.094 65 L CA 1.109 55.942 54.840 -0.011 0.000 0.763 65 L CB -0.510 41.534 42.059 -0.025 0.000 0.908 65 L HN 0.169 nan 8.230 nan 0.000 0.437 66 T N -1.458 113.088 114.554 -0.014 0.000 2.857 66 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 66 T C 1.491 176.186 174.700 -0.008 0.000 1.048 66 T CA 1.391 63.483 62.100 -0.013 0.000 1.139 66 T CB -0.240 68.619 68.868 -0.014 0.000 0.874 66 T HN 0.348 nan 8.240 nan 0.000 0.455 67 D N 1.500 121.898 120.400 -0.004 0.000 2.149 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 67 D C 1.436 177.737 176.300 0.002 0.000 0.990 67 D CA 0.959 54.959 54.000 0.000 0.000 0.839 67 D CB -0.327 40.475 40.800 0.004 0.000 0.948 67 D HN 0.367 nan 8.370 nan 0.000 0.460 68 L N -0.768 120.456 121.223 0.002 0.000 2.700 68 L HA 0.244 4.584 4.340 -0.000 0.000 0.234 68 L C 0.414 177.283 176.870 -0.003 0.000 1.156 68 L CA -0.253 54.590 54.840 0.004 0.000 0.946 68 L CB -0.550 41.516 42.059 0.011 0.000 1.216 68 L HN -0.055 nan 8.230 nan 0.000 0.493 69 N N 0.966 119.661 118.700 -0.007 0.000 2.725 69 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 69 N C 0.157 175.655 175.510 -0.019 0.000 1.031 69 N CA 0.627 53.669 53.050 -0.013 0.000 0.720 69 N CB -0.990 37.490 38.487 -0.011 0.000 0.930 69 N HN 0.396 nan 8.380 nan 0.000 0.543 70 L N -0.903 120.307 121.223 -0.022 0.000 2.966 70 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 70 L C 1.722 178.565 176.870 -0.045 0.000 1.165 70 L CA -0.299 54.522 54.840 -0.032 0.000 0.978 70 L CB 0.104 42.148 42.059 -0.025 0.000 1.337 70 L HN 0.226 nan 8.230 nan 0.000 0.563 71 I N 0.589 121.134 120.570 -0.042 0.000 2.567 71 I HA -0.231 3.939 4.170 -0.000 0.000 0.257 71 I C 1.769 177.847 176.117 -0.065 0.000 1.184 71 I CA 1.586 62.855 61.300 -0.052 0.000 1.451 71 I CB -0.022 37.953 38.000 -0.041 0.000 1.089 71 I HN 0.181 nan 8.210 nan 0.000 0.441 72 D N 0.612 120.977 120.400 -0.058 0.000 2.269 72 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 72 D C 1.916 178.166 176.300 -0.084 0.000 0.963 72 D CA 0.679 54.641 54.000 -0.063 0.000 0.864 72 D CB -0.137 40.634 40.800 -0.048 0.000 0.936 72 D HN 0.484 nan 8.370 nan 0.000 0.505 73 R N 0.462 120.907 120.500 -0.092 0.000 2.334 73 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 73 R C -0.070 176.127 176.300 -0.173 0.000 0.905 73 R CA 0.051 56.079 56.100 -0.120 0.000 1.064 73 R CB -0.064 30.177 30.300 -0.099 0.000 1.046 73 R HN -0.093 nan 8.270 nan 0.000 0.508 74 V N 1.899 121.715 119.914 -0.164 0.000 2.435 74 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 74 V C -0.165 175.790 176.094 -0.232 0.000 1.030 74 V CA -0.552 61.627 62.300 -0.202 0.000 0.881 74 V CB 1.814 33.553 31.823 -0.139 0.000 0.983 74 V HN 0.097 nan 8.190 nan 0.000 0.445 75 T N 6.621 120.970 114.554 -0.341 0.000 2.801 75 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 75 T C -0.184 174.367 174.700 -0.248 0.000 1.020 75 T CA -0.213 61.714 62.100 -0.290 0.000 0.948 75 T CB 0.180 68.820 68.868 -0.381 0.000 0.962 75 T HN 0.351 nan 8.240 nan 0.000 0.465 76 L N 4.613 125.717 121.223 -0.198 0.000 2.290 76 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 76 L C -0.210 176.511 176.870 -0.249 0.000 1.078 76 L CA -0.577 54.134 54.840 -0.216 0.000 0.815 76 L CB 0.702 42.677 42.059 -0.140 0.000 1.162 76 L HN 0.523 nan 8.230 nan 0.000 0.435 77 I N 4.264 124.598 120.570 -0.393 0.000 2.418 77 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 77 I C 0.190 176.158 176.117 -0.248 0.000 1.008 77 I CA -0.448 60.594 61.300 -0.431 0.000 1.104 77 I CB 1.762 39.227 38.000 -0.891 0.000 1.264 77 I HN 0.472 nan 8.210 nan 0.000 0.438 78 K N 5.443 125.768 120.400 -0.124 0.000 2.142 78 K HA 0.220 4.539 4.320 -0.000 0.000 0.250 78 K C -1.220 175.388 176.600 0.012 0.000 1.148 78 K CA 0.203 56.467 56.287 -0.038 0.000 1.040 78 K CB 0.002 32.491 32.500 -0.017 0.000 1.569 78 K HN 0.545 nan 8.250 nan 0.000 0.361 79 D N 0.540 120.974 120.400 0.056 0.000 2.622 79 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 79 D C -0.785 175.588 176.300 0.122 0.000 1.246 79 D CA -0.347 53.723 54.000 0.117 0.000 0.795 79 D CB 1.502 42.422 40.800 0.200 0.000 1.369 79 D HN 0.360 nan 8.370 nan 0.000 0.425 80 G N -0.305 108.521 108.800 0.044 0.000 2.483 80 G HA2 0.173 4.133 3.960 -0.000 0.000 0.248 80 G HA3 0.173 4.133 3.960 -0.000 0.000 0.248 80 G C 1.100 175.920 174.900 -0.133 0.000 1.248 80 G CA -0.036 45.013 45.100 -0.086 0.000 0.838 80 G HN 0.677 nan 8.290 nan 0.000 0.566 81 H N 0.268 119.236 119.070 -0.170 0.000 2.491 81 H HA -0.143 4.413 4.556 -0.000 0.000 0.290 81 H C 1.958 177.118 175.328 -0.279 0.000 1.050 81 H CA 0.980 56.767 56.048 -0.434 0.000 1.309 81 H CB 0.116 29.729 29.762 -0.248 0.000 1.392 81 H HN 0.626 nan 8.280 nan 0.000 0.554 82 Q N 1.736 121.634 119.800 0.163 0.000 2.364 82 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 82 Q C 0.285 176.281 176.000 -0.006 0.000 0.977 82 Q CA 0.917 56.759 55.803 0.064 0.000 0.885 82 Q CB -0.305 28.474 28.738 0.069 0.000 0.941 82 Q HN 0.510 nan 8.270 nan 0.000 0.464 83 N N 0.911 119.599 118.700 -0.021 0.000 2.238 83 N HA 0.120 4.860 4.740 -0.000 0.000 0.222 83 N C 1.422 176.979 175.510 0.078 0.000 1.133 83 N CA 0.345 53.422 53.050 0.046 0.000 0.854 83 N CB 0.187 38.767 38.487 0.155 0.000 1.041 83 N HN 0.506 nan 8.380 nan 0.000 0.510 84 M N -0.044 119.469 119.600 -0.146 0.000 2.358 84 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 84 M C 0.976 177.313 176.300 0.062 0.000 1.064 84 M CA 1.554 56.744 55.300 -0.183 0.000 1.093 84 M CB -0.243 32.050 32.600 -0.510 0.000 1.401 84 M HN -0.168 nan 8.290 nan 0.000 0.440 85 D N 0.846 121.250 120.400 0.007 0.000 2.312 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.211 85 D C 1.319 177.595 176.300 -0.039 0.000 0.964 85 D CA 0.965 54.957 54.000 -0.013 0.000 0.877 85 D CB -0.523 40.265 40.800 -0.021 0.000 0.924 85 D HN 0.535 nan 8.370 nan 0.000 0.515 86 K N -0.829 119.531 120.400 -0.068 0.000 2.365 86 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 86 K C 0.770 177.126 176.600 -0.406 0.000 1.045 86 K CA 0.696 56.815 56.287 -0.280 0.000 0.962 86 K CB 0.025 32.247 32.500 -0.464 0.000 0.759 86 K HN 0.283 nan 8.250 nan 0.000 0.469 87 Y N -0.570 119.726 120.300 -0.005 0.000 2.426 87 Y HA 0.314 4.864 4.550 -0.000 0.000 0.249 87 Y C 0.398 176.158 175.900 -0.234 0.000 1.103 87 Y CA -0.495 57.582 58.100 -0.038 0.000 1.256 87 Y CB 0.909 39.402 38.460 0.055 0.000 1.208 87 Y HN -0.178 nan 8.280 nan 0.000 0.519 88 I N 1.276 121.768 120.570 -0.130 0.000 2.466 88 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 88 I C -0.461 175.600 176.117 -0.094 0.000 1.026 88 I CA -0.468 60.666 61.300 -0.277 0.000 1.078 88 I CB 1.925 39.682 38.000 -0.403 0.000 1.249 88 I HN 0.035 nan 8.210 nan 0.000 0.429 89 D N 2.699 123.075 120.400 -0.040 0.000 2.502 89 D HA 0.043 4.683 4.640 -0.000 0.000 0.232 89 D C 0.509 176.821 176.300 0.020 0.000 1.137 89 D CA 0.045 54.043 54.000 -0.004 0.000 0.827 89 D CB -0.060 40.744 40.800 0.006 0.000 1.141 89 D HN 0.488 nan 8.370 nan 0.000 0.517 90 C N 0.596 119.919 119.300 0.039 0.000 2.443 90 C HA 0.769 5.229 4.460 -0.000 0.000 0.369 90 C C -2.337 172.687 174.990 0.057 0.000 1.241 90 C CA -1.728 57.325 59.018 0.058 0.000 2.413 90 C CB 0.922 28.717 27.740 0.092 0.000 2.451 90 C HN -0.040 nan 8.230 nan 0.000 0.595 91 P HA 0.302 nan 4.420 nan 0.000 0.268 91 P C -0.094 177.254 177.300 0.081 0.000 1.204 91 P CA 0.095 63.232 63.100 0.063 0.000 0.768 91 P CB 0.409 32.143 31.700 0.056 0.000 0.842 92 V N 0.722 120.688 119.914 0.086 0.000 2.630 92 V HA 0.482 4.602 4.120 -0.000 0.000 0.305 92 V C 1.162 177.314 176.094 0.096 0.000 1.046 92 V CA -0.562 61.799 62.300 0.101 0.000 0.934 92 V CB 1.995 33.883 31.823 0.109 0.000 1.003 92 V HN 0.237 nan 8.190 nan 0.000 0.451 93 K N 2.924 123.383 120.400 0.098 0.000 2.098 93 K HA 0.531 4.851 4.320 -0.000 0.000 0.203 93 K C 0.563 177.223 176.600 0.101 0.000 1.051 93 K CA 1.360 57.712 56.287 0.108 0.000 0.957 93 K CB 0.056 32.621 32.500 0.109 0.000 0.738 93 K HN 1.212 nan 8.250 nan 0.000 0.447 94 A N -0.508 122.362 122.820 0.083 0.000 2.572 94 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 94 A C -1.609 176.009 177.584 0.057 0.000 1.072 94 A CA -0.764 51.309 52.037 0.060 0.000 0.691 94 A CB 1.945 20.982 19.000 0.062 0.000 1.291 94 A HN -0.103 nan 8.150 nan 0.000 0.404 95 V N 1.777 121.717 119.914 0.044 0.000 2.638 95 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 95 V C -0.419 175.676 176.094 0.002 0.000 1.052 95 V CA -0.235 62.070 62.300 0.007 0.000 0.885 95 V CB 1.714 33.548 31.823 0.019 0.000 0.999 95 V HN 0.913 nan 8.190 nan 0.000 0.424 96 M N 4.825 124.383 119.600 -0.070 0.000 2.205 96 M HA 0.605 5.085 4.480 -0.000 0.000 0.344 96 M C -1.461 174.741 176.300 -0.162 0.000 1.085 96 M CA -0.102 55.190 55.300 -0.014 0.000 1.001 96 M CB 1.662 34.290 32.600 0.046 0.000 1.626 96 M HN 0.477 nan 8.290 nan 0.000 0.442 97 F N 1.969 121.942 119.950 0.038 0.000 2.458 97 F HA 0.417 4.944 4.527 -0.000 0.000 0.336 97 F C 0.373 176.220 175.800 0.079 0.000 1.114 97 F CA -0.623 57.398 58.000 0.034 0.000 0.987 97 F CB 1.328 40.308 39.000 -0.033 0.000 1.130 97 F HN 0.502 nan 8.300 nan 0.000 0.458 98 N N 5.122 123.988 118.700 0.275 0.000 2.617 98 N HA 0.321 5.061 4.740 -0.000 0.000 0.263 98 N C -1.545 174.104 175.510 0.232 0.000 1.074 98 N CA -0.200 53.001 53.050 0.253 0.000 0.841 98 N CB 0.976 39.570 38.487 0.179 0.000 1.221 98 N HN 0.569 nan 8.380 nan 0.000 0.529 99 L N 2.635 124.028 121.223 0.284 0.000 2.290 99 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 99 L C 1.202 178.167 176.870 0.158 0.000 1.078 99 L CA -0.132 54.842 54.840 0.223 0.000 0.815 99 L CB 1.117 43.292 42.059 0.193 0.000 1.162 99 L HN 0.690 nan 8.230 nan 0.000 0.435 100 G N 2.279 111.118 108.800 0.064 0.000 2.291 100 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.249 100 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.249 100 G C -1.647 173.230 174.900 -0.037 0.000 1.340 100 G CA -0.542 44.536 45.100 -0.035 0.000 1.017 100 G HN 0.538 nan 8.290 nan 0.000 0.470 101 Y N -0.615 119.618 120.300 -0.112 0.000 2.453 101 Y HA 0.824 5.374 4.550 -0.000 0.000 0.326 101 Y C 0.298 176.111 175.900 -0.145 0.000 1.186 101 Y CA -1.604 56.422 58.100 -0.122 0.000 1.200 101 Y CB 1.310 39.658 38.460 -0.186 0.000 1.247 101 Y HN 0.695 nan 8.280 nan 0.000 0.482 102 L N 5.509 126.787 121.223 0.092 0.000 2.418 102 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 102 L C -2.495 174.457 176.870 0.138 0.000 1.135 102 L CA -2.113 52.754 54.840 0.045 0.000 0.870 102 L CB -0.041 42.059 42.059 0.069 0.000 1.154 102 L HN 0.521 nan 8.230 nan 0.000 0.462 103 P HA 0.047 nan 4.420 nan 0.000 0.268 103 P C 0.299 177.689 177.300 0.150 0.000 1.204 103 P CA 0.679 63.840 63.100 0.100 0.000 0.768 103 P CB 0.831 32.517 31.700 -0.024 0.000 0.842 104 S N 0.240 116.081 115.700 0.236 0.000 3.257 104 S HA -0.170 4.300 4.470 -0.000 0.000 0.300 104 S C 0.689 175.371 174.600 0.137 0.000 1.275 104 S CA 0.977 59.275 58.200 0.163 0.000 1.023 104 S CB -2.446 60.807 63.200 0.089 0.000 1.180 104 S HN 0.859 nan 8.310 nan 0.000 0.660 105 G N 0.258 109.173 108.800 0.192 0.000 2.828 105 G HA2 0.569 4.529 3.960 -0.000 0.000 0.244 105 G HA3 0.569 4.529 3.960 -0.000 0.000 0.244 105 G C -0.935 174.080 174.900 0.192 0.000 1.365 105 G CA -0.203 44.986 45.100 0.148 0.000 1.041 105 G HN 0.341 nan 8.290 nan 0.000 0.560 106 D N -1.214 119.265 120.400 0.131 0.000 2.339 106 D HA 0.181 4.821 4.640 -0.000 0.000 0.256 106 D C 1.230 177.617 176.300 0.144 0.000 1.214 106 D CA 0.072 54.135 54.000 0.104 0.000 0.877 106 D CB 0.303 41.136 40.800 0.055 0.000 1.111 106 D HN 0.443 nan 8.370 nan 0.000 0.478 107 H N 1.301 120.294 119.070 -0.128 0.000 2.495 107 H HA -0.060 4.496 4.556 -0.000 0.000 0.287 107 H C 1.677 176.886 175.328 -0.198 0.000 1.033 107 H CA 0.797 56.653 56.048 -0.321 0.000 1.307 107 H CB 0.567 30.042 29.762 -0.478 0.000 1.401 107 H HN 0.386 nan 8.280 nan 0.000 0.555 108 S N 0.522 116.235 115.700 0.022 0.000 2.558 108 S HA 0.072 4.542 4.470 -0.000 0.000 0.217 108 S C 0.747 175.369 174.600 0.037 0.000 0.975 108 S CA -0.173 58.038 58.200 0.018 0.000 0.912 108 S CB -0.205 63.002 63.200 0.012 0.000 0.776 108 S HN 0.152 nan 8.310 nan 0.000 0.526 109 I N 3.389 123.989 120.570 0.051 0.000 2.287 109 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 109 I C 0.289 176.458 176.117 0.086 0.000 1.069 109 I CA -0.308 61.027 61.300 0.057 0.000 1.237 109 I CB 0.750 38.779 38.000 0.049 0.000 1.418 109 I HN 0.320 nan 8.210 nan 0.000 0.481 110 S N 3.131 118.883 115.700 0.086 0.000 2.697 110 S HA 0.582 5.052 4.470 -0.000 0.000 0.289 110 S C -0.069 174.584 174.600 0.089 0.000 1.149 110 S CA -0.745 57.521 58.200 0.110 0.000 0.850 110 S CB 1.677 64.971 63.200 0.155 0.000 1.151 110 S HN 0.550 nan 8.310 nan 0.000 0.491 111 T N 0.223 114.842 114.554 0.108 0.000 2.930 111 T HA 0.419 4.769 4.350 -0.000 0.000 0.306 111 T C -0.057 174.705 174.700 0.103 0.000 1.045 111 T CA -0.496 61.681 62.100 0.129 0.000 1.134 111 T CB 0.059 69.045 68.868 0.196 0.000 0.961 111 T HN 0.707 nan 8.240 nan 0.000 0.545 112 R N 2.853 123.408 120.500 0.091 0.000 2.637 112 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 112 R C -1.957 174.361 176.300 0.031 0.000 0.963 112 R CA -2.533 53.600 56.100 0.055 0.000 0.901 112 R CB 1.784 32.108 30.300 0.040 0.000 1.160 112 R HN 0.403 nan 8.270 nan 0.000 0.457 113 P HA -0.219 nan 4.420 nan 0.000 0.216 113 P C 0.696 177.945 177.300 -0.084 0.000 1.153 113 P CA 1.492 64.566 63.100 -0.044 0.000 0.858 113 P CB 0.178 31.853 31.700 -0.042 0.000 0.789 114 E N -0.278 119.883 120.200 -0.065 0.000 2.150 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 114 E C 1.599 178.142 176.600 -0.094 0.000 0.985 114 E CA 1.858 58.201 56.400 -0.095 0.000 0.814 114 E CB -1.346 28.314 29.700 -0.066 0.000 0.752 114 E HN 0.252 nan 8.360 nan 0.000 0.466 115 T N -2.007 112.529 114.554 -0.029 0.000 2.942 115 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 115 T C 1.994 176.718 174.700 0.039 0.000 1.062 115 T CA 1.229 63.344 62.100 0.024 0.000 1.139 115 T CB -0.514 68.401 68.868 0.079 0.000 0.883 115 T HN 0.080 nan 8.240 nan 0.000 0.468 116 T N 2.327 116.879 114.554 -0.003 0.000 2.708 116 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 116 T C 1.893 176.394 174.700 -0.332 0.000 1.037 116 T CA 1.197 63.203 62.100 -0.158 0.000 1.146 116 T CB -0.445 68.342 68.868 -0.134 0.000 0.865 116 T HN 0.355 nan 8.240 nan 0.000 0.435 117 I N 0.824 121.187 120.570 -0.346 0.000 2.226 117 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 117 I C 2.887 178.679 176.117 -0.541 0.000 1.100 117 I CA 1.263 62.201 61.300 -0.604 0.000 1.374 117 I CB -0.361 37.185 38.000 -0.756 0.000 1.057 117 I HN 0.295 nan 8.210 nan 0.000 0.413 118 Q N 0.463 120.070 119.800 -0.322 0.000 2.030 118 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 118 Q C 2.491 178.408 176.000 -0.137 0.000 0.986 118 Q CA 2.002 57.687 55.803 -0.197 0.000 0.843 118 Q CB -0.293 28.382 28.738 -0.105 0.000 0.904 118 Q HN 0.596 nan 8.270 nan 0.000 0.420 119 A N 0.690 123.449 122.820 -0.103 0.000 1.940 119 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 119 A C 2.046 179.616 177.584 -0.025 0.000 1.176 119 A CA 1.194 53.210 52.037 -0.034 0.000 0.631 119 A CB -0.689 18.288 19.000 -0.039 0.000 0.814 119 A HN 0.323 nan 8.150 nan 0.000 0.446 120 L N -0.897 120.193 121.223 -0.222 0.000 2.093 120 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 120 L C 2.944 179.779 176.870 -0.059 0.000 1.085 120 L CA 1.450 56.162 54.840 -0.212 0.000 0.755 120 L CB -0.341 41.552 42.059 -0.276 0.000 0.904 120 L HN 0.520 nan 8.230 nan 0.000 0.435 121 S N -0.431 115.237 115.700 -0.053 0.000 2.368 121 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 121 S C 2.112 176.711 174.600 -0.001 0.000 1.030 121 S CA 1.104 59.307 58.200 0.006 0.000 0.999 121 S CB 0.016 63.211 63.200 -0.009 0.000 0.844 121 S HN 0.228 nan 8.310 nan 0.000 0.459 122 K N 1.487 121.880 120.400 -0.011 0.000 2.057 122 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 122 K C 2.388 179.003 176.600 0.025 0.000 1.050 122 K CA 1.230 57.518 56.287 0.002 0.000 0.935 122 K CB -1.128 31.361 32.500 -0.018 0.000 0.715 122 K HN 0.450 nan 8.250 nan 0.000 0.439 123 A N 1.264 124.114 122.820 0.049 0.000 1.902 123 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 123 A C 2.293 179.922 177.584 0.076 0.000 1.181 123 A CA 1.565 53.653 52.037 0.084 0.000 0.623 123 A CB -0.424 18.691 19.000 0.192 0.000 0.818 123 A HN 0.202 nan 8.150 nan 0.000 0.443 124 M N -1.005 118.610 119.600 0.025 0.000 2.175 124 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 124 M C 2.065 178.476 176.300 0.185 0.000 1.063 124 M CA 1.531 56.843 55.300 0.020 0.000 1.119 124 M CB -0.345 32.053 32.600 -0.337 0.000 1.377 124 M HN 0.514 nan 8.290 nan 0.000 0.415 125 E N 0.375 120.644 120.200 0.115 0.000 2.051 125 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 125 E C 1.947 178.607 176.600 0.099 0.000 0.991 125 E CA 1.140 57.608 56.400 0.113 0.000 0.799 125 E CB -0.130 29.610 29.700 0.065 0.000 0.748 125 E HN 0.479 nan 8.360 nan 0.000 0.449 126 L N 0.969 122.239 121.223 0.079 0.000 2.217 126 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 126 L C 1.036 177.957 176.870 0.084 0.000 1.107 126 L CA 0.029 54.908 54.840 0.065 0.000 0.783 126 L CB -0.096 41.990 42.059 0.045 0.000 0.919 126 L HN 0.122 nan 8.230 nan 0.000 0.442 127 L N 0.448 121.740 121.223 0.114 0.000 2.525 127 L HA -0.014 4.326 4.340 -0.000 0.000 0.278 127 L C 0.288 177.216 176.870 0.098 0.000 1.218 127 L CA 0.051 54.963 54.840 0.121 0.000 0.878 127 L CB 1.014 43.176 42.059 0.172 0.000 1.127 127 L HN -0.129 nan 8.230 nan 0.000 0.492 128 V N 3.886 123.851 119.914 0.085 0.000 2.881 128 V HA 0.079 4.199 4.120 -0.000 0.000 0.303 128 V C 0.678 176.807 176.094 0.057 0.000 1.070 128 V CA -0.342 61.997 62.300 0.065 0.000 1.074 128 V CB 1.738 33.602 31.823 0.068 0.000 1.012 128 V HN 0.850 nan 8.190 nan 0.000 0.482 129 T N 5.123 119.693 114.554 0.027 0.000 2.905 129 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 129 T C 1.041 175.776 174.700 0.059 0.000 1.024 129 T CA 1.119 63.225 62.100 0.009 0.000 1.151 129 T CB 0.199 69.059 68.868 -0.012 0.000 0.987 129 T HN 1.763 nan 8.240 nan 0.000 0.535 130 G N 2.346 111.198 108.800 0.085 0.000 2.143 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.249 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.249 130 G C 0.406 175.482 174.900 0.294 0.000 0.981 130 G CA -0.157 45.055 45.100 0.188 0.000 0.665 130 G HN 1.131 nan 8.290 nan 0.000 0.528 131 G N -0.872 108.033 108.800 0.175 0.000 2.504 131 G HA2 0.683 4.643 3.960 -0.000 0.000 0.288 131 G HA3 0.683 4.643 3.960 -0.000 0.000 0.288 131 G C -0.463 174.417 174.900 -0.032 0.000 1.182 131 G CA -0.322 44.858 45.100 0.132 0.000 0.894 131 G HN 0.944 nan 8.290 nan 0.000 0.521 132 I N -0.346 120.133 120.570 -0.151 0.000 2.608 132 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 132 I C -0.928 175.122 176.117 -0.113 0.000 1.049 132 I CA -1.062 60.051 61.300 -0.311 0.000 1.063 132 I CB 2.048 39.542 38.000 -0.843 0.000 1.248 132 I HN 0.309 nan 8.210 nan 0.000 0.424 133 I N 5.642 126.166 120.570 -0.078 0.000 2.404 133 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 133 I C -0.303 175.798 176.117 -0.026 0.000 0.992 133 I CA -0.422 60.886 61.300 0.013 0.000 1.149 133 I CB 2.070 40.113 38.000 0.071 0.000 1.315 133 I HN 0.543 nan 8.210 nan 0.000 0.446 134 T N 3.237 117.815 114.554 0.039 0.000 2.823 134 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 134 T C -0.631 174.140 174.700 0.118 0.000 0.998 134 T CA -0.710 61.404 62.100 0.023 0.000 0.994 134 T CB 1.581 70.475 68.868 0.043 0.000 0.960 134 T HN 0.215 nan 8.240 nan 0.000 0.448 135 V N 3.566 123.515 119.914 0.058 0.000 2.443 135 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 135 V C -0.211 175.917 176.094 0.057 0.000 1.021 135 V CA -0.936 61.415 62.300 0.085 0.000 0.848 135 V CB 1.644 33.447 31.823 -0.034 0.000 0.998 135 V HN 0.904 nan 8.190 nan 0.000 0.424 136 V N 6.484 126.464 119.914 0.110 0.000 2.364 136 V HA 0.450 4.570 4.120 -0.000 0.000 0.272 136 V C 0.013 176.144 176.094 0.062 0.000 1.036 136 V CA -0.243 62.089 62.300 0.054 0.000 0.880 136 V CB 1.249 33.127 31.823 0.093 0.000 0.991 136 V HN 0.690 nan 8.190 nan 0.000 0.460 137 I N 5.759 126.320 120.570 -0.016 0.000 2.312 137 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 137 I C -0.777 175.358 176.117 0.031 0.000 1.008 137 I CA -0.398 60.944 61.300 0.069 0.000 1.226 137 I CB 0.783 38.816 38.000 0.054 0.000 1.371 137 I HN 0.488 nan 8.210 nan 0.000 0.468 138 Y N 6.156 126.530 120.300 0.123 0.000 2.328 138 Y HA 0.227 4.777 4.550 -0.000 0.000 0.337 138 Y C 0.235 176.221 175.900 0.144 0.000 1.008 138 Y CA -0.505 57.632 58.100 0.062 0.000 1.129 138 Y CB 0.827 39.260 38.460 -0.045 0.000 1.185 138 Y HN 0.525 nan 8.280 nan 0.000 0.476 139 Y N -0.354 120.039 120.300 0.155 0.000 2.719 139 Y HA 0.578 5.128 4.550 -0.000 0.000 0.251 139 Y C 0.592 176.600 175.900 0.180 0.000 1.159 139 Y CA -1.490 56.699 58.100 0.147 0.000 1.166 139 Y CB -0.344 38.177 38.460 0.101 0.000 1.219 139 Y HN 0.538 nan 8.280 nan 0.000 0.551 140 G N 0.788 109.623 108.800 0.059 0.000 2.544 140 G HA2 0.440 4.400 3.960 -0.000 0.000 0.242 140 G HA3 0.440 4.400 3.960 -0.000 0.000 0.242 140 G C 0.439 175.441 174.900 0.169 0.000 1.247 140 G CA 0.359 45.521 45.100 0.104 0.000 0.840 140 G HN 1.102 nan 8.290 nan 0.000 0.578 141 G N 1.194 110.080 108.800 0.143 0.000 2.814 141 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.677 141 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.677 141 G C 0.679 175.678 174.900 0.164 0.000 1.429 141 G CA 0.445 45.622 45.100 0.128 0.000 0.868 141 G HN 1.036 nan 8.290 nan 0.000 0.553 142 D N -0.805 119.670 120.400 0.124 0.000 2.144 142 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 142 D C 2.307 178.727 176.300 0.200 0.000 0.984 142 D CA 2.716 56.803 54.000 0.146 0.000 0.834 142 D CB -1.016 39.835 40.800 0.085 0.000 0.955 142 D HN 0.961 nan 8.370 nan 0.000 0.465 143 T N -1.241 113.408 114.554 0.159 0.000 2.737 143 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 143 T C 2.379 177.179 174.700 0.167 0.000 1.038 143 T CA 1.438 63.624 62.100 0.144 0.000 1.144 143 T CB -1.232 67.708 68.868 0.120 0.000 0.866 143 T HN 0.247 nan 8.240 nan 0.000 0.434 144 G N 0.631 109.553 108.800 0.204 0.000 2.446 144 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 144 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 144 G C 1.314 176.365 174.900 0.251 0.000 1.168 144 G CA 0.744 45.985 45.100 0.234 0.000 0.771 144 G HN 0.487 nan 8.290 nan 0.000 0.551 145 F N 1.334 121.379 119.950 0.157 0.000 2.126 145 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 145 F C 2.619 178.456 175.800 0.060 0.000 1.096 145 F CA 2.057 60.130 58.000 0.122 0.000 1.255 145 F CB 0.056 39.119 39.000 0.105 0.000 0.997 145 F HN 0.173 nan 8.300 nan 0.000 0.479 146 E N 0.393 120.668 120.200 0.126 0.000 2.107 146 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 146 E C 2.118 178.681 176.600 -0.062 0.000 0.982 146 E CA 1.347 57.758 56.400 0.019 0.000 0.809 146 E CB -0.290 29.475 29.700 0.108 0.000 0.756 146 E HN 0.629 nan 8.360 nan 0.000 0.459 147 E N 0.374 120.566 120.200 -0.012 0.000 2.072 147 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 147 E C 1.989 178.541 176.600 -0.080 0.000 0.985 147 E CA 1.122 57.508 56.400 -0.024 0.000 0.801 147 E CB -0.017 29.702 29.700 0.032 0.000 0.750 147 E HN 0.049 nan 8.360 nan 0.000 0.452 148 K N 0.809 121.143 120.400 -0.111 0.000 2.032 148 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 148 K C 2.191 178.640 176.600 -0.251 0.000 1.048 148 K CA 1.861 58.034 56.287 -0.190 0.000 0.927 148 K CB -0.170 32.161 32.500 -0.282 0.000 0.712 148 K HN 0.153 nan 8.250 nan 0.000 0.441 149 E N 0.618 120.609 120.200 -0.349 0.000 2.049 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 149 E C 1.834 178.331 176.600 -0.171 0.000 1.007 149 E CA 1.769 57.980 56.400 -0.314 0.000 0.809 149 E CB 0.113 29.571 29.700 -0.404 0.000 0.749 149 E HN 0.283 nan 8.360 nan 0.000 0.450 150 K N -0.151 120.170 120.400 -0.132 0.000 2.062 150 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 150 K C 2.217 178.794 176.600 -0.038 0.000 1.051 150 K CA 1.184 57.428 56.287 -0.072 0.000 0.941 150 K CB -0.018 32.444 32.500 -0.064 0.000 0.719 150 K HN 0.029 nan 8.250 nan 0.000 0.440 151 V N 2.088 121.966 119.914 -0.061 0.000 2.295 151 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 151 V C 2.234 178.324 176.094 -0.006 0.000 1.049 151 V CA 1.636 63.920 62.300 -0.027 0.000 1.024 151 V CB -0.407 31.365 31.823 -0.085 0.000 0.648 151 V HN 0.277 nan 8.190 nan 0.000 0.447 152 L N -0.456 120.721 121.223 -0.077 0.000 2.056 152 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 152 L C 2.596 179.416 176.870 -0.083 0.000 1.078 152 L CA 1.745 56.525 54.840 -0.100 0.000 0.749 152 L CB -0.564 41.411 42.059 -0.139 0.000 0.901 152 L HN 0.409 nan 8.230 nan 0.000 0.433 153 E N -0.044 120.121 120.200 -0.059 0.000 2.110 153 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 153 E C 2.101 178.700 176.600 -0.003 0.000 0.988 153 E CA 1.295 57.672 56.400 -0.038 0.000 0.804 153 E CB -0.050 29.632 29.700 -0.029 0.000 0.745 153 E HN 0.379 nan 8.360 nan 0.000 0.458 154 F N 1.083 120.967 119.950 -0.109 0.000 2.102 154 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 154 F C 1.833 177.561 175.800 -0.120 0.000 1.105 154 F CA 1.268 59.202 58.000 -0.110 0.000 1.239 154 F CB -0.223 38.701 39.000 -0.126 0.000 0.991 154 F HN -0.040 nan 8.300 nan 0.000 0.474 155 L N 0.063 121.078 121.223 -0.346 0.000 2.291 155 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 155 L C 2.291 178.964 176.870 -0.328 0.000 1.120 155 L CA 0.969 55.539 54.840 -0.451 0.000 0.799 155 L CB -0.633 41.273 42.059 -0.256 0.000 0.925 155 L HN 0.068 nan 8.230 nan 0.000 0.446 156 K N 0.157 120.423 120.400 -0.224 0.000 2.211 156 K HA -0.120 4.199 4.320 -0.000 0.000 0.204 156 K C 1.936 178.437 176.600 -0.165 0.000 1.047 156 K CA 1.239 57.430 56.287 -0.160 0.000 0.935 156 K CB -0.281 32.152 32.500 -0.112 0.000 0.728 156 K HN 0.394 nan 8.250 nan 0.000 0.452 157 G N 0.477 109.141 108.800 -0.226 0.000 2.880 157 G HA2 0.022 3.982 3.960 -0.000 0.000 0.209 157 G HA3 0.022 3.982 3.960 -0.000 0.000 0.209 157 G C 0.338 175.116 174.900 -0.203 0.000 1.157 157 G CA -0.270 44.719 45.100 -0.184 0.000 0.779 157 G HN -0.011 nan 8.290 nan 0.000 0.539 158 V N 1.746 121.478 119.914 -0.304 0.000 2.599 158 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 158 V C 0.321 176.376 176.094 -0.065 0.000 1.034 158 V CA -0.729 61.421 62.300 -0.250 0.000 1.115 158 V CB 1.199 32.799 31.823 -0.371 0.000 0.934 158 V HN 0.219 nan 8.190 nan 0.000 0.485 159 D N 4.153 124.571 120.400 0.029 0.000 2.472 159 D HA -0.022 4.618 4.640 -0.000 0.000 0.248 159 D C 1.331 177.679 176.300 0.080 0.000 1.174 159 D CA 0.226 54.260 54.000 0.057 0.000 0.883 159 D CB 0.989 41.830 40.800 0.068 0.000 1.149 159 D HN 0.744 nan 8.370 nan 0.000 0.488 160 Q N 3.387 123.205 119.800 0.029 0.000 2.291 160 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 160 Q C 0.913 176.916 176.000 0.005 0.000 0.970 160 Q CA 0.792 56.608 55.803 0.022 0.000 0.876 160 Q CB 0.058 28.797 28.738 0.002 0.000 0.935 160 Q HN 0.371 nan 8.270 nan 0.000 0.455 161 K N 0.248 120.642 120.400 -0.010 0.000 2.366 161 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 161 K C 1.447 177.995 176.600 -0.086 0.000 1.044 161 K CA 0.604 56.868 56.287 -0.039 0.000 0.973 161 K CB 0.299 32.776 32.500 -0.038 0.000 0.767 161 K HN 0.197 nan 8.250 nan 0.000 0.475 162 K N -0.381 119.957 120.400 -0.105 0.000 2.387 162 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 162 K C 0.263 176.502 176.600 -0.602 0.000 1.127 162 K CA 0.464 56.550 56.287 -0.336 0.000 0.950 162 K CB 0.603 32.932 32.500 -0.284 0.000 1.017 162 K HN -0.049 nan 8.250 nan 0.000 0.519 163 F N 0.631 120.556 119.950 -0.041 0.000 2.578 163 F HA 0.449 4.976 4.527 -0.000 0.000 0.311 163 F C -0.051 175.718 175.800 -0.052 0.000 1.094 163 F CA -1.000 56.972 58.000 -0.048 0.000 0.923 163 F CB 1.532 40.491 39.000 -0.069 0.000 1.230 163 F HN -0.296 nan 8.300 nan 0.000 0.450 164 I N 3.603 124.253 120.570 0.133 0.000 2.325 164 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 164 I C -0.813 175.322 176.117 0.030 0.000 1.019 164 I CA -0.723 60.613 61.300 0.060 0.000 1.302 164 I CB 1.070 39.096 38.000 0.044 0.000 1.401 164 I HN 0.214 nan 8.210 nan 0.000 0.485 165 V N 6.833 126.737 119.914 -0.016 0.000 2.326 165 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 165 V C -0.157 175.888 176.094 -0.081 0.000 1.015 165 V CA -0.565 61.693 62.300 -0.071 0.000 0.823 165 V CB 1.265 33.023 31.823 -0.109 0.000 1.009 165 V HN 0.719 nan 8.190 nan 0.000 0.436 166 Q N 4.956 124.695 119.800 -0.102 0.000 2.322 166 Q HA 0.540 4.880 4.340 -0.000 0.000 0.265 166 Q C -0.617 175.308 176.000 -0.125 0.000 0.985 166 Q CA -0.750 54.993 55.803 -0.100 0.000 0.849 166 Q CB 1.961 30.642 28.738 -0.095 0.000 1.274 166 Q HN 0.741 nan 8.270 nan 0.000 0.449 167 R N 2.478 122.913 120.500 -0.108 0.000 2.393 167 R HA 0.458 4.797 4.340 -0.000 0.000 0.310 167 R C -1.252 174.976 176.300 -0.121 0.000 0.968 167 R CA -0.146 55.884 56.100 -0.117 0.000 0.867 167 R CB 1.545 31.777 30.300 -0.112 0.000 1.124 167 R HN 0.560 nan 8.270 nan 0.000 0.450 168 T N 3.026 117.497 114.554 -0.138 0.000 2.807 168 T HA 0.291 4.641 4.350 -0.000 0.000 0.279 168 T C -1.303 173.232 174.700 -0.274 0.000 0.993 168 T CA -0.537 61.446 62.100 -0.196 0.000 0.970 168 T CB 1.405 70.181 68.868 -0.153 0.000 0.950 168 T HN 0.502 nan 8.240 nan 0.000 0.441 169 D N 1.273 121.432 120.400 -0.401 0.000 2.990 169 D HA 0.363 5.003 4.640 -0.000 0.000 0.227 169 D C -1.503 174.516 176.300 -0.469 0.000 1.249 169 D CA -0.697 53.113 54.000 -0.316 0.000 0.891 169 D CB 1.062 41.775 40.800 -0.144 0.000 1.647 169 D HN 0.299 nan 8.370 nan 0.000 0.530 170 F N 3.871 123.837 119.950 0.028 0.000 2.303 170 F HA 0.281 4.808 4.527 -0.000 0.000 0.368 170 F C 1.738 177.557 175.800 0.032 0.000 1.105 170 F CA -0.724 57.291 58.000 0.026 0.000 1.153 170 F CB 0.470 39.482 39.000 0.020 0.000 1.362 170 F HN 0.374 nan 8.300 nan 0.000 0.511 171 I N -0.374 120.269 120.570 0.121 0.000 3.428 171 I HA -0.016 4.154 4.170 -0.000 0.000 0.286 171 I C 1.334 177.504 176.117 0.088 0.000 1.287 171 I CA 0.580 61.930 61.300 0.083 0.000 1.396 171 I CB -0.137 37.884 38.000 0.035 0.000 1.062 171 I HN 0.466 nan 8.210 nan 0.000 0.471 172 N N 0.784 119.548 118.700 0.106 0.000 2.203 172 N HA 0.071 4.810 4.740 -0.000 0.000 0.207 172 N C 0.036 175.592 175.510 0.076 0.000 1.130 172 N CA -0.204 52.894 53.050 0.080 0.000 0.861 172 N CB 0.109 38.637 38.487 0.069 0.000 1.005 172 N HN 0.545 nan 8.380 nan 0.000 0.507 173 Q N 0.445 120.303 119.800 0.098 0.000 2.230 173 Q HA 0.662 5.002 4.340 -0.000 0.000 0.253 173 Q C -0.456 175.585 176.000 0.068 0.000 0.919 173 Q CA -0.738 55.107 55.803 0.070 0.000 0.908 173 Q CB 2.020 30.799 28.738 0.068 0.000 1.245 173 Q HN 0.328 nan 8.270 nan 0.000 0.437 174 A N 2.122 124.968 122.820 0.043 0.000 2.274 174 A HA 0.396 4.716 4.320 -0.000 0.000 0.297 174 A C 0.240 177.839 177.584 0.025 0.000 1.191 174 A CA -0.251 51.811 52.037 0.042 0.000 0.889 174 A CB 0.328 19.347 19.000 0.031 0.000 1.294 174 A HN 0.911 nan 8.150 nan 0.000 0.506 175 N N -2.222 116.491 118.700 0.021 0.000 2.738 175 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 175 N C -0.221 175.254 175.510 -0.059 0.000 1.047 175 N CA 0.821 53.869 53.050 -0.004 0.000 0.707 175 N CB -2.206 36.279 38.487 -0.005 0.000 0.937 175 N HN 1.337 nan 8.380 nan 0.000 0.545 176 C N -1.856 117.403 119.300 -0.069 0.000 3.442 176 C HA -0.136 4.324 4.460 -0.000 0.000 0.288 176 C C -1.889 172.886 174.990 -0.358 0.000 1.238 176 C CA -0.280 58.533 59.018 -0.342 0.000 2.320 176 C CB -1.971 25.375 27.740 -0.657 0.000 1.459 176 C HN 0.508 nan 8.230 nan 0.000 0.544 177 P HA 0.276 nan 4.420 nan 0.000 0.271 177 P C -2.008 175.303 177.300 0.019 0.000 1.226 177 P CA -0.692 62.400 63.100 -0.013 0.000 0.765 177 P CB 0.161 31.934 31.700 0.121 0.000 0.835 178 P HA 0.083 nan 4.420 nan 0.000 0.265 178 P C 0.023 177.356 177.300 0.056 0.000 1.187 178 P CA 0.711 63.707 63.100 -0.174 0.000 0.766 178 P CB 0.339 31.711 31.700 -0.547 0.000 0.820 179 I N 2.717 123.330 120.570 0.071 0.000 2.412 179 I HA 0.286 4.456 4.170 -0.000 0.000 0.296 179 I C -0.065 176.046 176.117 -0.009 0.000 0.987 179 I CA -0.959 60.372 61.300 0.052 0.000 1.180 179 I CB 1.420 39.433 38.000 0.022 0.000 1.340 179 I HN 0.163 nan 8.210 nan 0.000 0.455 180 L N 8.255 129.466 121.223 -0.020 0.000 2.296 180 L HA 0.552 4.892 4.340 -0.000 0.000 0.286 180 L C -0.806 176.012 176.870 -0.087 0.000 1.023 180 L CA -0.242 54.578 54.840 -0.034 0.000 0.812 180 L CB 1.451 43.511 42.059 0.002 0.000 1.223 180 L HN 0.272 nan 8.230 nan 0.000 0.421 181 V N 4.422 124.279 119.914 -0.095 0.000 2.513 181 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 181 V C -0.491 175.502 176.094 -0.168 0.000 1.035 181 V CA -0.505 61.716 62.300 -0.132 0.000 0.889 181 V CB 1.516 33.265 31.823 -0.124 0.000 0.988 181 V HN 0.886 nan 8.190 nan 0.000 0.440 182 C N 6.151 125.315 119.300 -0.227 0.000 2.340 182 C HA 0.639 5.099 4.460 -0.000 0.000 0.323 182 C C -0.001 174.870 174.990 -0.197 0.000 1.260 182 C CA -0.725 58.120 59.018 -0.288 0.000 1.464 182 C CB 0.108 27.522 27.740 -0.543 0.000 2.156 182 C HN 0.715 nan 8.230 nan 0.000 0.476 183 I N 2.974 123.452 120.570 -0.154 0.000 2.339 183 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 183 I C 0.054 176.146 176.117 -0.041 0.000 0.994 183 I CA 0.013 61.264 61.300 -0.083 0.000 1.191 183 I CB 1.010 38.947 38.000 -0.105 0.000 1.343 183 I HN 0.628 nan 8.210 nan 0.000 0.458 184 E N 6.853 127.074 120.200 0.036 0.000 2.191 184 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 184 E C -0.935 175.750 176.600 0.142 0.000 0.881 184 E CA -0.899 55.528 56.400 0.044 0.000 0.757 184 E CB 1.680 31.390 29.700 0.016 0.000 1.147 184 E HN 0.452 nan 8.360 nan 0.000 0.414 185 K N 5.330 125.803 120.400 0.121 0.000 2.379 185 K HA 0.129 4.449 4.320 -0.000 0.000 0.284 185 K C 0.909 177.424 176.600 -0.143 0.000 1.044 185 K CA 0.060 56.255 56.287 -0.154 0.000 0.974 185 K CB 0.400 32.825 32.500 -0.124 0.000 0.962 185 K HN 0.648 nan 8.250 nan 0.000 0.474 186 I N -0.709 119.715 120.570 -0.243 0.000 4.323 186 I HA 0.241 4.410 4.170 -0.000 0.000 0.328 186 I C -0.378 175.650 176.117 -0.149 0.000 1.310 186 I CA -0.488 60.735 61.300 -0.128 0.000 1.186 186 I CB 0.970 38.926 38.000 -0.072 0.000 1.130 186 I HN 0.195 nan 8.210 nan 0.000 0.411 187 S N 0.784 116.336 115.700 -0.247 0.000 2.550 187 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 187 S C -0.749 173.710 174.600 -0.234 0.000 1.145 187 S CA -0.770 57.316 58.200 -0.191 0.000 0.852 187 S CB 2.450 65.561 63.200 -0.149 0.000 1.119 187 S HN 0.149 nan 8.310 nan 0.000 0.465 193 H N 1.124 120.151 119.070 -0.073 0.000 2.629 193 H HA 0.271 4.827 4.556 -0.000 0.000 0.357 193 H C -0.089 175.051 175.328 -0.313 0.000 1.121 193 H CA 0.330 56.309 56.048 -0.114 0.000 1.406 193 H CB 0.520 30.267 29.762 -0.025 0.000 1.456 193 H HN 0.397 nan 8.280 nan 0.000 0.579 194 H N 0.000 119.203 119.070 0.222 0.000 2.539 194 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 194 H CA 0.000 56.139 56.048 0.151 0.000 1.023 194 H CB 0.000 29.804 29.762 0.070 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496