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 2xgu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIMLRGGRQE YEPVGPGLIA AWLKQVQEHG LTHPATITYF GVISINFTSV DATA SEQUENCE DINMLLNVTP XXXAEKQLVI DKIKEKAIAW DEMHPPPPAX AAGPVPLTSD DATA SEQUENCE QIRGIGLSPE EAAGPRFADA RTLYRTWVLE ALQECQRT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.281 177.300 -0.031 0.000 1.155 1 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 2 I N 1.512 122.144 120.570 0.103 0.000 2.359 2 I HA 0.572 4.743 4.170 0.001 0.000 0.294 2 I C -0.036 176.109 176.117 0.046 0.000 0.987 2 I CA -0.561 60.801 61.300 0.103 0.000 1.225 2 I CB 1.401 39.476 38.000 0.124 0.000 1.366 2 I HN 0.286 nan 8.210 nan 0.000 0.466 3 M N 6.027 125.641 119.600 0.023 0.000 2.550 3 M HA 0.513 4.994 4.480 0.001 0.000 0.292 3 M C -1.338 174.966 176.300 0.007 0.000 1.221 3 M CA -0.264 55.040 55.300 0.006 0.000 0.873 3 M CB 2.582 35.174 32.600 -0.014 0.000 1.727 3 M HN 0.300 nan 8.290 nan 0.000 0.459 4 L N 2.072 123.297 121.223 0.003 0.000 2.290 4 L HA 0.637 4.978 4.340 0.001 0.000 0.284 4 L C -0.484 176.384 176.870 -0.003 0.000 1.078 4 L CA -0.560 54.281 54.840 0.002 0.000 0.815 4 L CB 0.662 42.721 42.059 -0.000 0.000 1.162 4 L HN 0.504 nan 8.230 nan 0.000 0.435 5 R N 1.438 121.937 120.500 -0.002 0.000 2.514 5 R HA 0.488 4.828 4.340 0.001 0.000 0.296 5 R C 0.507 176.806 176.300 -0.002 0.000 1.012 5 R CA -0.616 55.481 56.100 -0.004 0.000 0.897 5 R CB 1.370 31.666 30.300 -0.007 0.000 1.184 5 R HN 0.964 nan 8.270 nan 0.000 0.440 6 G N 0.393 109.191 108.800 -0.003 0.000 2.225 6 G HA2 -0.157 3.803 3.960 0.001 0.000 0.267 6 G HA3 -0.157 3.803 3.960 0.001 0.000 0.267 6 G C 1.101 176.000 174.900 -0.001 0.000 1.024 6 G CA 1.079 46.178 45.100 -0.002 0.000 0.784 6 G HN 2.004 nan 8.290 nan 0.000 0.507 7 G N -1.224 107.576 108.800 -0.001 0.000 2.199 7 G HA2 -0.173 3.788 3.960 0.001 0.000 0.254 7 G HA3 -0.173 3.788 3.960 0.001 0.000 0.254 7 G C 0.494 175.395 174.900 0.002 0.000 0.982 7 G CA 1.364 46.464 45.100 -0.000 0.000 0.632 7 G HN 1.909 nan 8.290 nan 0.000 0.529 8 R N 0.187 120.689 120.500 0.003 0.000 2.832 8 R HA 0.685 5.026 4.340 0.001 0.000 0.271 8 R C -0.351 175.955 176.300 0.011 0.000 0.996 8 R CA -0.876 55.228 56.100 0.007 0.000 0.977 8 R CB 1.038 31.342 30.300 0.007 0.000 1.168 8 R HN 0.226 nan 8.270 nan 0.000 0.482 9 Q N 1.220 121.029 119.800 0.016 0.000 2.313 9 Q HA 0.107 4.447 4.340 0.001 0.000 0.266 9 Q C -0.742 175.279 176.000 0.035 0.000 0.989 9 Q CA 0.539 56.357 55.803 0.026 0.000 0.890 9 Q CB 1.112 29.868 28.738 0.030 0.000 1.200 9 Q HN 0.495 nan 8.270 nan 0.000 0.396 10 E N 1.519 121.743 120.200 0.040 0.000 2.343 10 E HA 0.302 4.652 4.350 0.001 0.000 0.270 10 E C -1.687 174.965 176.600 0.087 0.000 0.895 10 E CA -0.799 55.632 56.400 0.052 0.000 0.767 10 E CB 1.942 31.653 29.700 0.018 0.000 1.248 10 E HN 0.437 nan 8.360 nan 0.000 0.440 11 Y N 1.788 122.074 120.300 -0.022 0.000 2.409 11 Y HA 0.309 4.859 4.550 0.001 0.000 0.339 11 Y C -0.927 174.948 175.900 -0.042 0.000 1.033 11 Y CA -0.506 57.572 58.100 -0.035 0.000 1.094 11 Y CB 1.209 39.646 38.460 -0.038 0.000 1.210 11 Y HN 0.508 nan 8.280 nan 0.000 0.456 12 E N 6.150 125.746 120.200 -1.006 0.000 2.340 12 E HA 0.562 4.912 4.350 0.001 0.000 0.273 12 E C -3.211 172.702 176.600 -1.146 0.000 0.891 12 E CA -2.715 53.189 56.400 -0.827 0.000 0.757 12 E CB 2.540 32.015 29.700 -0.374 0.000 1.231 12 E HN 0.274 nan 8.360 nan 0.000 0.439 13 P HA -0.004 nan 4.420 nan 0.000 0.272 13 P C -0.234 176.874 177.300 -0.321 0.000 1.240 13 P CA -0.488 62.395 63.100 -0.362 0.000 0.791 13 P CB 0.450 32.077 31.700 -0.121 0.000 0.978 14 V N 1.127 120.870 119.914 -0.286 0.000 2.673 14 V HA 0.269 4.389 4.120 0.001 0.000 0.303 14 V C 1.304 177.337 176.094 -0.101 0.000 1.046 14 V CA 0.761 62.927 62.300 -0.222 0.000 1.126 14 V CB -0.165 31.529 31.823 -0.214 0.000 0.934 14 V HN 0.757 nan 8.190 nan 0.000 0.487 15 G N 4.389 113.158 108.800 -0.051 0.000 2.488 15 G HA2 0.523 4.484 3.960 0.001 0.000 0.318 15 G HA3 0.523 4.484 3.960 0.001 0.000 0.318 15 G C -1.859 173.056 174.900 0.025 0.000 1.188 15 G CA -1.134 43.956 45.100 -0.017 0.000 0.944 15 G HN 0.582 nan 8.290 nan 0.000 0.495 16 P HA -0.028 nan 4.420 nan 0.000 0.218 16 P C 1.970 179.309 177.300 0.064 0.000 1.149 16 P CA 1.373 64.500 63.100 0.046 0.000 0.817 16 P CB 0.139 31.858 31.700 0.031 0.000 0.785 17 G N 0.331 109.164 108.800 0.056 0.000 2.421 17 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 17 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 17 G C 1.445 176.410 174.900 0.108 0.000 1.171 17 G CA 0.596 45.737 45.100 0.069 0.000 0.775 17 G HN 0.228 nan 8.290 nan 0.000 0.543 18 L N 0.790 122.083 121.223 0.116 0.000 2.056 18 L HA 0.127 4.468 4.340 0.001 0.000 0.207 18 L C 2.698 179.715 176.870 0.244 0.000 1.078 18 L CA 1.219 56.165 54.840 0.178 0.000 0.749 18 L CB -0.447 41.711 42.059 0.166 0.000 0.901 18 L HN 0.270 nan 8.230 nan 0.000 0.433 19 I N -0.357 120.331 120.570 0.197 0.000 2.163 19 I HA -0.350 3.820 4.170 0.001 0.000 0.243 19 I C 2.601 178.857 176.117 0.232 0.000 1.085 19 I CA 1.360 62.801 61.300 0.236 0.000 1.347 19 I CB -0.703 37.392 38.000 0.159 0.000 1.044 19 I HN 0.370 nan 8.210 nan 0.000 0.408 20 A N 0.676 123.589 122.820 0.154 0.000 1.908 20 A HA -0.207 4.114 4.320 0.001 0.000 0.218 20 A C 2.531 180.188 177.584 0.121 0.000 1.181 20 A CA 2.071 54.175 52.037 0.111 0.000 0.627 20 A CB -0.886 18.161 19.000 0.078 0.000 0.818 20 A HN 0.462 nan 8.150 nan 0.000 0.445 21 A N -1.230 121.697 122.820 0.179 0.000 1.873 21 A HA -0.169 4.152 4.320 0.001 0.000 0.215 21 A C 2.143 179.856 177.584 0.215 0.000 1.186 21 A CA 1.347 53.510 52.037 0.211 0.000 0.616 21 A CB -0.984 18.191 19.000 0.292 0.000 0.823 21 A HN 0.883 nan 8.150 nan 0.000 0.442 22 W N 0.839 122.217 121.300 0.131 0.000 2.335 22 W HA -0.196 4.465 4.660 0.001 0.000 0.311 22 W C 1.598 178.098 176.519 -0.032 0.000 1.213 22 W CA 1.711 59.094 57.345 0.063 0.000 1.274 22 W CB -0.344 29.227 29.460 0.184 0.000 1.148 22 W HN 0.295 nan 8.180 nan 0.000 0.498 23 L N 0.963 122.134 121.223 -0.088 0.000 2.042 23 L HA -0.265 4.076 4.340 0.001 0.000 0.210 23 L C 2.648 179.357 176.870 -0.267 0.000 1.076 23 L CA 1.750 56.449 54.840 -0.234 0.000 0.749 23 L CB -0.873 41.161 42.059 -0.041 0.000 0.893 23 L HN -0.057 nan 8.230 nan 0.000 0.432 24 K N -0.389 119.910 120.400 -0.167 0.000 2.057 24 K HA -0.265 4.055 4.320 0.001 0.000 0.207 24 K C 2.131 178.583 176.600 -0.246 0.000 1.049 24 K CA 1.556 57.745 56.287 -0.164 0.000 0.931 24 K CB -0.135 32.320 32.500 -0.075 0.000 0.714 24 K HN 0.112 nan 8.250 nan 0.000 0.440 25 Q N 1.041 120.638 119.800 -0.339 0.000 2.061 25 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 25 Q C 1.868 177.628 176.000 -0.399 0.000 0.984 25 Q CA 1.740 57.313 55.803 -0.384 0.000 0.846 25 Q CB -0.229 27.970 28.738 -0.899 0.000 0.902 25 Q HN 0.098 nan 8.270 nan 0.000 0.421 26 V N 0.589 120.122 119.914 -0.634 0.000 2.358 26 V HA -0.246 3.875 4.120 0.001 0.000 0.246 26 V C 2.445 178.338 176.094 -0.335 0.000 1.047 26 V CA 2.151 64.122 62.300 -0.550 0.000 1.035 26 V CB -0.717 30.667 31.823 -0.733 0.000 0.658 26 V HN 0.522 nan 8.190 nan 0.000 0.452 27 Q N -0.097 119.517 119.800 -0.309 0.000 2.046 27 Q HA -0.274 4.067 4.340 0.001 0.000 0.200 27 Q C 2.263 178.103 176.000 -0.267 0.000 0.975 27 Q CA 2.102 57.765 55.803 -0.233 0.000 0.836 27 Q CB -0.024 28.599 28.738 -0.191 0.000 0.896 27 Q HN 0.649 nan 8.270 nan 0.000 0.428 28 E N -0.995 118.981 120.200 -0.374 0.000 2.216 28 E HA -0.138 4.213 4.350 0.001 0.000 0.192 28 E C 1.024 177.175 176.600 -0.748 0.000 0.988 28 E CA 1.287 57.331 56.400 -0.594 0.000 0.834 28 E CB 0.255 29.480 29.700 -0.790 0.000 0.772 28 E HN 0.515 nan 8.360 nan 0.000 0.479 29 H N -2.067 116.867 119.070 -0.227 0.000 3.457 29 H HA 0.391 4.948 4.556 0.001 0.000 0.255 29 H C 0.539 175.747 175.328 -0.201 0.000 1.082 29 H CA 0.516 56.398 56.048 -0.276 0.000 1.189 29 H CB 1.210 30.740 29.762 -0.386 0.000 1.511 29 H HN 0.140 nan 8.280 nan 0.000 0.527 30 G N 1.553 110.301 108.800 -0.085 0.000 2.784 30 G HA2 -0.189 3.771 3.960 0.001 0.000 0.686 30 G HA3 -0.189 3.771 3.960 0.001 0.000 0.686 30 G C 0.249 175.122 174.900 -0.046 0.000 1.156 30 G CA -0.108 44.966 45.100 -0.043 0.000 0.757 30 G HN 0.163 nan 8.290 nan 0.000 0.642 31 L N 1.499 122.686 121.223 -0.061 0.000 2.079 31 L HA 0.102 4.443 4.340 0.001 0.000 0.210 31 L C 2.769 179.661 176.870 0.036 0.000 1.081 31 L CA 3.630 58.443 54.840 -0.045 0.000 0.752 31 L CB -0.304 41.743 42.059 -0.021 0.000 0.896 31 L HN 1.348 nan 8.230 nan 0.000 0.433 32 T N -4.087 110.497 114.554 0.050 0.000 3.129 32 T HA 0.088 4.439 4.350 0.001 0.000 0.267 32 T C 0.811 175.560 174.700 0.081 0.000 1.018 32 T CA -0.498 61.637 62.100 0.059 0.000 0.903 32 T CB -0.788 68.096 68.868 0.027 0.000 1.067 32 T HN 0.333 nan 8.240 nan 0.000 0.549 33 H N 2.727 121.806 119.070 0.015 0.000 2.871 33 H HA 0.122 4.678 4.556 0.001 0.000 0.355 33 H C -1.796 173.552 175.328 0.034 0.000 1.092 33 H CA -1.185 54.875 56.048 0.021 0.000 1.420 33 H CB 1.496 31.272 29.762 0.023 0.000 1.400 33 H HN -0.037 nan 8.280 nan 0.000 0.604 34 P HA -0.161 nan 4.420 nan 0.000 0.216 34 P C 1.037 178.460 177.300 0.204 0.000 1.153 34 P CA 2.398 65.512 63.100 0.023 0.000 0.858 34 P CB -0.044 31.598 31.700 -0.097 0.000 0.789 35 A N -1.327 121.747 122.820 0.424 0.000 1.969 35 A HA -0.131 4.190 4.320 0.001 0.000 0.218 35 A C 2.164 179.870 177.584 0.204 0.000 1.169 35 A CA 2.056 54.228 52.037 0.226 0.000 0.635 35 A CB -1.713 17.327 19.000 0.067 0.000 0.810 35 A HN 0.165 nan 8.150 nan 0.000 0.445 36 T N 0.319 114.999 114.554 0.210 0.000 2.857 36 T HA -0.015 4.336 4.350 0.001 0.000 0.266 36 T C 1.768 176.683 174.700 0.358 0.000 1.048 36 T CA 1.293 63.517 62.100 0.206 0.000 1.139 36 T CB -0.340 68.576 68.868 0.079 0.000 0.874 36 T HN 0.446 nan 8.240 nan 0.000 0.455 37 I N 1.311 122.043 120.570 0.271 0.000 2.226 37 I HA -0.174 3.997 4.170 0.001 0.000 0.245 37 I C 2.686 178.972 176.117 0.282 0.000 1.100 37 I CA 1.137 62.594 61.300 0.262 0.000 1.374 37 I CB -0.831 37.262 38.000 0.154 0.000 1.057 37 I HN 0.233 nan 8.210 nan 0.000 0.413 38 T N 0.009 114.696 114.554 0.222 0.000 2.746 38 T HA -0.258 4.092 4.350 0.001 0.000 0.267 38 T C 1.792 176.609 174.700 0.195 0.000 1.039 38 T CA 1.516 63.717 62.100 0.167 0.000 1.142 38 T CB -0.488 68.452 68.868 0.120 0.000 0.866 38 T HN 0.366 nan 8.240 nan 0.000 0.444 39 Y N 0.600 120.993 120.300 0.155 0.000 2.145 39 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 39 Y C 2.097 178.101 175.900 0.174 0.000 1.145 39 Y CA 1.369 59.570 58.100 0.169 0.000 1.148 39 Y CB -0.355 38.247 38.460 0.237 0.000 0.981 39 Y HN 0.214 nan 8.280 nan 0.000 0.507 40 F N 0.516 120.703 119.950 0.395 0.000 2.126 40 F HA -0.105 4.422 4.527 0.001 0.000 0.299 40 F C 2.319 178.044 175.800 -0.125 0.000 1.096 40 F CA 1.846 59.873 58.000 0.044 0.000 1.255 40 F CB -0.933 38.073 39.000 0.011 0.000 0.997 40 F HN 0.052 nan 8.300 nan 0.000 0.479 41 G N -0.024 108.774 108.800 -0.003 0.000 2.440 41 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 41 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 41 G C 1.750 176.478 174.900 -0.287 0.000 1.154 41 G CA 1.295 46.306 45.100 -0.148 0.000 0.767 41 G HN 0.357 nan 8.290 nan 0.000 0.552 42 V N 2.135 121.904 119.914 -0.241 0.000 2.307 42 V HA -0.170 3.950 4.120 0.001 0.000 0.245 42 V C 2.764 178.614 176.094 -0.406 0.000 1.045 42 V CA 1.852 63.983 62.300 -0.282 0.000 1.024 42 V CB -0.475 31.187 31.823 -0.268 0.000 0.651 42 V HN 0.642 nan 8.190 nan 0.000 0.449 43 I N -0.138 120.121 120.570 -0.519 0.000 2.761 43 I HA -0.042 4.129 4.170 0.001 0.000 0.261 43 I C 2.109 177.574 176.117 -1.087 0.000 1.198 43 I CA 1.561 62.498 61.300 -0.605 0.000 1.482 43 I CB -0.423 37.306 38.000 -0.451 0.000 1.100 43 I HN 0.357 nan 8.210 nan 0.000 0.445 44 S N 2.254 117.213 115.700 -1.236 0.000 2.575 44 S HA 0.247 4.718 4.470 0.001 0.000 0.215 44 S C 1.040 175.133 174.600 -0.844 0.000 0.966 44 S CA -0.594 56.644 58.200 -1.603 0.000 0.911 44 S CB -1.108 61.137 63.200 -1.592 0.000 0.780 44 S HN 0.577 nan 8.310 nan 0.000 0.514 45 I N 0.190 120.433 120.570 -0.545 0.000 2.752 45 I HA 0.209 4.380 4.170 0.001 0.000 0.289 45 I C -0.088 175.957 176.117 -0.120 0.000 1.197 45 I CA 0.073 61.215 61.300 -0.263 0.000 1.432 45 I CB -0.227 37.658 38.000 -0.191 0.000 1.359 45 I HN 0.048 nan 8.210 nan 0.000 0.571 46 N N 2.690 121.375 118.700 -0.025 0.000 2.800 46 N HA -0.207 4.533 4.740 0.001 0.000 0.250 46 N C -0.553 175.101 175.510 0.241 0.000 1.078 46 N CA 0.920 54.017 53.050 0.078 0.000 0.804 46 N CB -1.481 37.041 38.487 0.058 0.000 1.135 46 N HN 0.582 nan 8.380 nan 0.000 0.565 47 F N 1.730 121.635 119.950 -0.074 0.000 2.429 47 F HA 0.225 4.753 4.527 0.002 0.000 0.348 47 F C 1.997 177.800 175.800 0.006 0.000 1.109 47 F CA -0.768 57.207 58.000 -0.041 0.000 1.232 47 F CB 0.413 39.349 39.000 -0.106 0.000 1.157 47 F HN -0.017 nan 8.300 nan 0.000 0.564 48 T N -1.085 113.554 114.554 0.141 0.000 2.754 48 T HA 0.158 4.508 4.350 0.001 0.000 0.286 48 T C 1.253 176.013 174.700 0.099 0.000 0.997 48 T CA -0.398 61.744 62.100 0.069 0.000 0.982 48 T CB 0.796 69.645 68.868 -0.032 0.000 1.027 48 T HN 0.445 nan 8.240 nan 0.000 0.529 49 S N -0.029 115.705 115.700 0.056 0.000 2.399 49 S HA -0.081 4.390 4.470 0.001 0.000 0.231 49 S C 2.136 176.795 174.600 0.098 0.000 1.022 49 S CA 0.877 59.168 58.200 0.151 0.000 0.983 49 S CB -0.570 62.562 63.200 -0.113 0.000 0.803 49 S HN 0.559 nan 8.310 nan 0.000 0.480 50 V N 2.429 122.323 119.914 -0.033 0.000 2.343 50 V HA -0.170 3.951 4.120 0.001 0.000 0.247 50 V C 2.040 178.134 176.094 -0.001 0.000 1.051 50 V CA 1.705 63.984 62.300 -0.036 0.000 1.036 50 V CB -0.637 31.125 31.823 -0.101 0.000 0.654 50 V HN 0.397 nan 8.190 nan 0.000 0.451 51 D N 0.085 120.465 120.400 -0.034 0.000 2.117 51 D HA -0.130 4.511 4.640 0.001 0.000 0.197 51 D C 2.078 178.385 176.300 0.011 0.000 0.987 51 D CA 1.381 55.278 54.000 -0.171 0.000 0.829 51 D CB -0.194 40.266 40.800 -0.567 0.000 0.961 51 D HN 0.394 nan 8.370 nan 0.000 0.460 52 I N 1.242 121.928 120.570 0.193 0.000 2.226 52 I HA -0.256 3.914 4.170 0.001 0.000 0.245 52 I C 1.899 178.140 176.117 0.206 0.000 1.100 52 I CA 0.833 62.300 61.300 0.278 0.000 1.374 52 I CB -0.194 37.946 38.000 0.233 0.000 1.057 52 I HN -0.060 nan 8.210 nan 0.000 0.413 53 N N 0.379 119.202 118.700 0.205 0.000 2.244 53 N HA -0.168 4.573 4.740 0.001 0.000 0.183 53 N C 1.763 177.337 175.510 0.107 0.000 1.016 53 N CA 1.153 54.302 53.050 0.165 0.000 0.866 53 N CB -0.267 38.304 38.487 0.141 0.000 0.980 53 N HN 0.266 nan 8.380 nan 0.000 0.430 54 M N 0.646 120.292 119.600 0.076 0.000 2.086 54 M HA -0.032 4.448 4.480 0.001 0.000 0.261 54 M C 1.827 178.180 176.300 0.088 0.000 1.067 54 M CA 1.252 56.587 55.300 0.057 0.000 1.116 54 M CB -0.215 32.391 32.600 0.010 0.000 1.348 54 M HN 0.044 nan 8.290 nan 0.000 0.407 55 L N -0.810 120.468 121.223 0.091 0.000 2.056 55 L HA -0.223 4.118 4.340 0.001 0.000 0.207 55 L C 2.291 179.256 176.870 0.157 0.000 1.078 55 L CA 1.143 56.028 54.840 0.075 0.000 0.749 55 L CB -0.624 41.388 42.059 -0.078 0.000 0.901 55 L HN 0.382 nan 8.230 nan 0.000 0.433 56 L N -0.428 120.876 121.223 0.134 0.000 2.017 56 L HA -0.226 4.115 4.340 0.001 0.000 0.208 56 L C 2.245 179.208 176.870 0.154 0.000 1.073 56 L CA 1.143 56.073 54.840 0.149 0.000 0.745 56 L CB -0.591 41.531 42.059 0.104 0.000 0.894 56 L HN 0.336 nan 8.230 nan 0.000 0.432 57 N N -0.606 118.169 118.700 0.125 0.000 2.309 57 N HA -0.137 4.604 4.740 0.001 0.000 0.182 57 N C 1.576 177.151 175.510 0.109 0.000 1.018 57 N CA 0.823 53.935 53.050 0.102 0.000 0.876 57 N CB -0.186 38.349 38.487 0.079 0.000 0.972 57 N HN 0.111 nan 8.380 nan 0.000 0.434 58 V N 0.600 120.599 119.914 0.142 0.000 3.306 58 V HA 0.028 4.149 4.120 0.001 0.000 0.264 58 V C -0.030 176.161 176.094 0.162 0.000 1.149 58 V CA 0.756 63.141 62.300 0.143 0.000 1.143 58 V CB -0.430 31.490 31.823 0.162 0.000 0.767 58 V HN 0.161 nan 8.190 nan 0.000 0.476 59 T N 4.315 118.990 114.554 0.202 0.000 2.749 59 T HA 0.300 4.651 4.350 0.001 0.000 0.295 59 T C -2.113 172.639 174.700 0.088 0.000 0.936 59 T CA -0.799 61.404 62.100 0.172 0.000 1.060 59 T CB 1.104 70.139 68.868 0.278 0.000 0.904 59 T HN 0.360 nan 8.240 nan 0.000 0.500 65 E N 0.731 120.932 120.200 0.001 0.000 2.072 65 E HA -0.156 4.195 4.350 0.001 0.000 0.191 65 E C 1.743 178.347 176.600 0.007 0.000 0.985 65 E CA 1.416 57.817 56.400 0.002 0.000 0.801 65 E CB -0.256 29.444 29.700 -0.000 0.000 0.750 65 E HN 0.498 nan 8.360 nan 0.000 0.452 66 K N 0.491 120.898 120.400 0.011 0.000 2.097 66 K HA -0.244 4.076 4.320 0.001 0.000 0.206 66 K C 2.364 178.977 176.600 0.021 0.000 1.049 66 K CA 1.664 57.963 56.287 0.021 0.000 0.933 66 K CB 0.019 32.538 32.500 0.030 0.000 0.717 66 K HN 0.042 nan 8.250 nan 0.000 0.442 67 Q N 1.028 120.838 119.800 0.017 0.000 2.119 67 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 67 Q C 1.905 177.913 176.000 0.013 0.000 0.972 67 Q CA 1.378 57.191 55.803 0.017 0.000 0.847 67 Q CB -0.134 28.613 28.738 0.014 0.000 0.903 67 Q HN 0.380 nan 8.270 nan 0.000 0.433 68 L N -0.991 120.237 121.223 0.009 0.000 2.083 68 L HA -0.154 4.187 4.340 0.001 0.000 0.209 68 L C 2.220 179.092 176.870 0.003 0.000 1.083 68 L CA 0.820 55.663 54.840 0.004 0.000 0.752 68 L CB -0.532 41.528 42.059 0.002 0.000 0.899 68 L HN 0.104 nan 8.230 nan 0.000 0.433 69 V N -0.084 119.832 119.914 0.004 0.000 2.307 69 V HA -0.259 3.862 4.120 0.001 0.000 0.245 69 V C 2.439 178.538 176.094 0.008 0.000 1.045 69 V CA 1.342 63.641 62.300 -0.002 0.000 1.024 69 V CB -0.310 31.506 31.823 -0.011 0.000 0.651 69 V HN 0.269 nan 8.190 nan 0.000 0.449 70 I N 0.327 120.909 120.570 0.022 0.000 2.226 70 I HA -0.201 3.969 4.170 0.001 0.000 0.245 70 I C 2.289 178.426 176.117 0.032 0.000 1.100 70 I CA 1.602 62.926 61.300 0.040 0.000 1.374 70 I CB -1.344 36.683 38.000 0.045 0.000 1.057 70 I HN 0.343 nan 8.210 nan 0.000 0.413 71 D N 1.064 121.475 120.400 0.018 0.000 2.123 71 D HA -0.164 4.477 4.640 0.001 0.000 0.196 71 D C 2.179 178.477 176.300 -0.004 0.000 0.992 71 D CA 1.030 55.035 54.000 0.009 0.000 0.833 71 D CB -0.077 40.726 40.800 0.005 0.000 0.954 71 D HN 0.258 nan 8.370 nan 0.000 0.455 72 K N 0.417 120.812 120.400 -0.008 0.000 2.097 72 K HA -0.020 4.301 4.320 0.001 0.000 0.205 72 K C 2.378 178.951 176.600 -0.046 0.000 1.050 72 K CA 0.294 56.565 56.287 -0.027 0.000 0.938 72 K CB -0.296 32.191 32.500 -0.022 0.000 0.718 72 K HN 0.284 nan 8.250 nan 0.000 0.442 73 I N 1.321 121.888 120.570 -0.004 0.000 2.226 73 I HA -0.293 3.878 4.170 0.001 0.000 0.245 73 I C 2.241 178.346 176.117 -0.020 0.000 1.100 73 I CA 1.380 62.697 61.300 0.029 0.000 1.374 73 I CB -0.208 37.886 38.000 0.157 0.000 1.057 73 I HN 0.134 nan 8.210 nan 0.000 0.413 74 K N 0.648 121.051 120.400 0.004 0.000 2.097 74 K HA -0.190 4.131 4.320 0.001 0.000 0.206 74 K C 1.979 178.548 176.600 -0.051 0.000 1.049 74 K CA 1.406 57.691 56.287 -0.003 0.000 0.933 74 K CB -0.141 32.369 32.500 0.016 0.000 0.717 74 K HN 0.392 nan 8.250 nan 0.000 0.442 75 E N 0.868 121.026 120.200 -0.069 0.000 2.077 75 E HA -0.179 4.172 4.350 0.001 0.000 0.193 75 E C 1.834 178.346 176.600 -0.148 0.000 0.989 75 E CA 1.184 57.536 56.400 -0.080 0.000 0.800 75 E CB 0.061 29.722 29.700 -0.065 0.000 0.746 75 E HN 0.248 nan 8.360 nan 0.000 0.452 76 K N 0.586 120.819 120.400 -0.278 0.000 2.097 76 K HA -0.074 4.247 4.320 0.001 0.000 0.205 76 K C 2.214 178.461 176.600 -0.588 0.000 1.050 76 K CA 0.999 56.962 56.287 -0.539 0.000 0.938 76 K CB -0.105 31.821 32.500 -0.957 0.000 0.718 76 K HN 0.041 nan 8.250 nan 0.000 0.442 77 A N 1.645 124.198 122.820 -0.445 0.000 1.902 77 A HA -0.154 4.167 4.320 0.001 0.000 0.217 77 A C 2.148 179.771 177.584 0.066 0.000 1.181 77 A CA 1.307 53.270 52.037 -0.123 0.000 0.623 77 A CB -0.609 18.416 19.000 0.042 0.000 0.818 77 A HN 0.165 nan 8.150 nan 0.000 0.443 78 I N -0.291 120.287 120.570 0.013 0.000 2.179 78 I HA -0.292 3.879 4.170 0.001 0.000 0.242 78 I C 2.995 179.145 176.117 0.055 0.000 1.088 78 I CA 1.087 62.412 61.300 0.042 0.000 1.357 78 I CB -0.370 37.636 38.000 0.011 0.000 1.051 78 I HN 0.368 nan 8.210 nan 0.000 0.409 79 A N 0.750 123.585 122.820 0.025 0.000 1.902 79 A HA -0.269 4.051 4.320 0.001 0.000 0.217 79 A C 2.278 179.938 177.584 0.127 0.000 1.181 79 A CA 1.447 53.508 52.037 0.040 0.000 0.623 79 A CB -1.198 17.807 19.000 0.009 0.000 0.818 79 A HN 0.724 nan 8.150 nan 0.000 0.443 80 W N 1.202 122.526 121.300 0.041 0.000 2.335 80 W HA -0.201 4.460 4.660 0.001 0.000 0.311 80 W C 1.039 177.719 176.519 0.269 0.000 1.213 80 W CA 2.208 59.699 57.345 0.244 0.000 1.274 80 W CB -0.324 29.332 29.460 0.327 0.000 1.148 80 W HN 0.412 nan 8.180 nan 0.000 0.498 81 D N -0.033 120.541 120.400 0.290 0.000 2.178 81 D HA -0.195 4.446 4.640 0.001 0.000 0.202 81 D C 1.920 178.236 176.300 0.027 0.000 0.974 81 D CA 1.581 55.684 54.000 0.172 0.000 0.841 81 D CB -0.472 40.445 40.800 0.196 0.000 0.953 81 D HN 0.449 nan 8.370 nan 0.000 0.478 82 E N -0.140 120.060 120.200 0.001 0.000 2.106 82 E HA -0.129 4.222 4.350 0.001 0.000 0.192 82 E C 1.711 178.224 176.600 -0.145 0.000 0.984 82 E CA 0.732 57.101 56.400 -0.052 0.000 0.806 82 E CB 0.151 29.828 29.700 -0.039 0.000 0.750 82 E HN 0.028 nan 8.360 nan 0.000 0.458 83 M N 0.201 119.651 119.600 -0.250 0.000 2.506 83 M HA 0.011 4.492 4.480 0.001 0.000 0.260 83 M C 0.245 176.061 176.300 -0.806 0.000 1.104 83 M CA 0.999 55.993 55.300 -0.510 0.000 1.112 83 M CB -0.068 32.168 32.600 -0.607 0.000 1.401 83 M HN 0.080 nan 8.290 nan 0.000 0.473 84 H N -0.169 118.679 119.070 -0.370 0.000 2.448 84 H HA 0.361 4.917 4.556 0.001 0.000 0.237 84 H C -2.355 172.883 175.328 -0.151 0.000 1.391 84 H CA -1.944 53.897 56.048 -0.345 0.000 1.477 84 H CB 0.197 29.564 29.762 -0.658 0.000 1.520 84 H HN 0.013 nan 8.280 nan 0.000 0.502 85 P HA 0.030 nan 4.420 nan 0.000 0.267 85 P C -2.358 174.969 177.300 0.045 0.000 1.200 85 P CA -0.992 62.114 63.100 0.010 0.000 0.772 85 P CB 0.054 31.746 31.700 -0.013 0.000 0.855 86 P HA 0.054 nan 4.420 nan 0.000 0.261 86 P C -2.019 175.309 177.300 0.047 0.000 1.183 86 P CA -0.584 62.556 63.100 0.068 0.000 0.761 86 P CB -0.927 30.809 31.700 0.060 0.000 0.785 87 P HA 0.085 nan 4.420 nan 0.000 0.269 87 P C -2.401 174.913 177.300 0.024 0.000 1.211 87 P CA -1.008 62.112 63.100 0.034 0.000 0.781 87 P CB -0.886 30.834 31.700 0.034 0.000 0.877 88 P HA 0.028 nan 4.420 nan 0.000 0.256 88 P C 0.323 177.630 177.300 0.011 0.000 1.173 88 P CA 0.527 63.634 63.100 0.011 0.000 0.768 88 P CB -0.164 31.541 31.700 0.007 0.000 0.758 92 A N -0.167 122.650 122.820 -0.006 0.000 2.466 92 A HA 0.555 4.876 4.320 0.001 0.000 0.238 92 A C 0.924 178.500 177.584 -0.013 0.000 1.074 92 A CA 0.656 52.687 52.037 -0.009 0.000 0.774 92 A CB -0.389 18.607 19.000 -0.007 0.000 1.015 92 A HN 2.332 nan 8.150 nan 0.000 0.498 93 G N 0.537 109.325 108.800 -0.019 0.000 2.588 93 G HA2 0.540 4.501 3.960 0.001 0.000 0.281 93 G HA3 0.540 4.501 3.960 0.001 0.000 0.281 93 G C -2.343 172.545 174.900 -0.020 0.000 1.236 93 G CA -0.917 44.167 45.100 -0.027 0.000 0.969 93 G HN 0.685 nan 8.290 nan 0.000 0.504 94 P HA 0.430 nan 4.420 nan 0.000 0.282 94 P C -0.089 177.190 177.300 -0.034 0.000 1.262 94 P CA -0.311 62.765 63.100 -0.039 0.000 0.773 94 P CB 0.748 32.425 31.700 -0.038 0.000 0.879 95 V N 5.461 125.344 119.914 -0.051 0.000 2.479 95 V HA 0.255 4.375 4.120 0.001 0.000 0.281 95 V C -1.770 174.306 176.094 -0.029 0.000 1.031 95 V CA -1.542 60.737 62.300 -0.035 0.000 1.038 95 V CB -0.716 31.080 31.823 -0.045 0.000 0.981 95 V HN 0.411 nan 8.190 nan 0.000 0.478 96 P HA 0.545 nan 4.420 nan 0.000 0.272 96 P C -0.664 176.690 177.300 0.090 0.000 1.223 96 P CA -0.074 63.063 63.100 0.062 0.000 0.784 96 P CB 0.754 32.509 31.700 0.092 0.000 0.923 97 L N 0.592 121.902 121.223 0.144 0.000 2.334 97 L HA 0.532 4.873 4.340 0.001 0.000 0.270 97 L C 1.084 178.132 176.870 0.296 0.000 1.018 97 L CA -0.813 54.114 54.840 0.144 0.000 0.811 97 L CB 1.517 43.610 42.059 0.057 0.000 1.271 97 L HN 0.393 nan 8.230 nan 0.000 0.443 98 T N -2.948 111.745 114.554 0.232 0.000 2.816 98 T HA 0.095 4.446 4.350 0.001 0.000 0.282 98 T C 1.212 176.055 174.700 0.238 0.000 0.993 98 T CA -0.108 62.169 62.100 0.295 0.000 0.994 98 T CB 1.305 70.288 68.868 0.191 0.000 1.025 98 T HN 0.733 nan 8.240 nan 0.000 0.529 99 S N 0.203 116.104 115.700 0.335 0.000 2.399 99 S HA -0.152 4.319 4.470 0.001 0.000 0.231 99 S C 1.381 176.039 174.600 0.096 0.000 1.022 99 S CA 1.169 59.516 58.200 0.246 0.000 0.983 99 S CB -0.751 62.691 63.200 0.403 0.000 0.803 99 S HN 0.741 nan 8.310 nan 0.000 0.480 100 D N 1.814 122.265 120.400 0.086 0.000 2.123 100 D HA -0.094 4.547 4.640 0.001 0.000 0.196 100 D C 2.341 178.606 176.300 -0.057 0.000 0.992 100 D CA 1.434 55.441 54.000 0.012 0.000 0.833 100 D CB -0.461 40.357 40.800 0.031 0.000 0.954 100 D HN 0.624 nan 8.370 nan 0.000 0.455 101 Q N -0.118 119.680 119.800 -0.003 0.000 2.050 101 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 101 Q C 2.490 178.424 176.000 -0.110 0.000 0.980 101 Q CA 0.769 56.581 55.803 0.015 0.000 0.840 101 Q CB -0.050 28.813 28.738 0.208 0.000 0.898 101 Q HN 0.340 nan 8.270 nan 0.000 0.424 102 I N 0.457 120.912 120.570 -0.191 0.000 2.208 102 I HA -0.287 3.884 4.170 0.001 0.000 0.245 102 I C 2.040 177.778 176.117 -0.632 0.000 1.097 102 I CA 1.285 62.336 61.300 -0.415 0.000 1.363 102 I CB -0.143 37.426 38.000 -0.718 0.000 1.051 102 I HN 0.096 nan 8.210 nan 0.000 0.413 103 R N 0.666 120.795 120.500 -0.617 0.000 2.307 103 R HA 0.079 4.420 4.340 0.001 0.000 0.199 103 R C 1.386 177.287 176.300 -0.665 0.000 1.000 103 R CA 0.659 56.171 56.100 -0.980 0.000 1.023 103 R CB -0.058 29.976 30.300 -0.443 0.000 0.908 103 R HN 0.509 nan 8.270 nan 0.000 0.473 104 G N 1.439 109.965 108.800 -0.456 0.000 2.143 104 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 104 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 104 G C 0.181 174.930 174.900 -0.251 0.000 0.991 104 G CA -0.218 44.662 45.100 -0.366 0.000 0.689 104 G HN 0.262 nan 8.290 nan 0.000 0.522 105 I N 0.660 121.114 120.570 -0.194 0.000 2.598 105 I HA 0.355 4.526 4.170 0.001 0.000 0.284 105 I C 1.762 177.818 176.117 -0.102 0.000 1.140 105 I CA 1.529 62.760 61.300 -0.114 0.000 1.420 105 I CB 0.606 38.565 38.000 -0.069 0.000 1.387 105 I HN 0.824 nan 8.210 nan 0.000 0.553 106 G N 5.538 114.288 108.800 -0.083 0.000 2.162 106 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 106 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 106 G C 0.117 174.957 174.900 -0.100 0.000 0.976 106 G CA -0.334 44.724 45.100 -0.070 0.000 0.655 106 G HN 0.484 nan 8.290 nan 0.000 0.533 107 L N 1.776 122.903 121.223 -0.160 0.000 2.312 107 L HA 0.546 4.887 4.340 0.001 0.000 0.281 107 L C 1.378 178.148 176.870 -0.167 0.000 1.070 107 L CA -0.192 54.521 54.840 -0.212 0.000 0.805 107 L CB 1.478 43.301 42.059 -0.393 0.000 1.174 107 L HN 0.397 nan 8.230 nan 0.000 0.434 108 S N 2.237 117.852 115.700 -0.143 0.000 2.600 108 S HA 0.252 4.723 4.470 0.001 0.000 0.265 108 S C -1.900 172.592 174.600 -0.179 0.000 1.325 108 S CA -1.051 57.075 58.200 -0.123 0.000 1.002 108 S CB 1.041 64.187 63.200 -0.090 0.000 0.921 108 S HN 0.415 nan 8.310 nan 0.000 0.554 109 P HA 0.018 nan 4.420 nan 0.000 0.216 109 P C 1.837 178.861 177.300 -0.459 0.000 1.150 109 P CA 2.124 65.063 63.100 -0.268 0.000 0.837 109 P CB -0.389 31.241 31.700 -0.118 0.000 0.786 110 E N 0.718 120.735 120.200 -0.305 0.000 2.051 110 E HA -0.255 4.096 4.350 0.001 0.000 0.192 110 E C 1.907 178.379 176.600 -0.214 0.000 0.991 110 E CA 1.612 57.847 56.400 -0.275 0.000 0.799 110 E CB -1.587 28.037 29.700 -0.127 0.000 0.748 110 E HN 0.434 nan 8.360 nan 0.000 0.449 111 E N -0.108 119.996 120.200 -0.159 0.000 2.085 111 E HA -0.072 4.279 4.350 0.001 0.000 0.194 111 E C 2.417 178.933 176.600 -0.140 0.000 0.994 111 E CA 1.002 57.350 56.400 -0.086 0.000 0.801 111 E CB -0.216 29.434 29.700 -0.084 0.000 0.743 111 E HN 0.539 nan 8.360 nan 0.000 0.453 112 A N 0.895 123.518 122.820 -0.328 0.000 2.121 112 A HA 0.008 4.328 4.320 0.001 0.000 0.218 112 A C 2.158 179.612 177.584 -0.216 0.000 1.154 112 A CA 1.327 53.112 52.037 -0.420 0.000 0.679 112 A CB -0.253 18.510 19.000 -0.395 0.000 0.795 112 A HN 0.264 nan 8.150 nan 0.000 0.458 113 A N -0.468 122.205 122.820 -0.245 0.000 2.275 113 A HA 0.478 4.799 4.320 0.001 0.000 0.212 113 A C 1.336 178.902 177.584 -0.030 0.000 1.201 113 A CA 0.573 52.500 52.037 -0.183 0.000 0.843 113 A CB -0.658 18.096 19.000 -0.411 0.000 0.873 113 A HN 0.628 nan 8.150 nan 0.000 0.492 114 G N -0.020 108.808 108.800 0.048 0.000 2.539 114 G HA2 0.400 4.360 3.960 0.001 0.000 0.258 114 G HA3 0.400 4.360 3.960 0.001 0.000 0.258 114 G C -1.019 173.923 174.900 0.071 0.000 1.202 114 G CA -0.822 44.322 45.100 0.073 0.000 0.851 114 G HN 0.088 nan 8.290 nan 0.000 0.556 115 P HA -0.162 nan 4.420 nan 0.000 0.219 115 P C 1.520 178.770 177.300 -0.083 0.000 1.146 115 P CA 0.746 63.833 63.100 -0.022 0.000 0.808 115 P CB 0.146 31.828 31.700 -0.030 0.000 0.779 116 R N -0.601 119.799 120.500 -0.167 0.000 2.193 116 R HA -0.062 4.279 4.340 0.001 0.000 0.229 116 R C 0.866 176.794 176.300 -0.620 0.000 1.110 116 R CA 1.141 56.988 56.100 -0.421 0.000 0.988 116 R CB -0.457 29.489 30.300 -0.590 0.000 0.871 116 R HN 0.133 nan 8.270 nan 0.000 0.458 117 F N -0.967 118.943 119.950 -0.067 0.000 2.683 117 F HA 0.423 4.951 4.527 0.001 0.000 0.306 117 F C 1.589 177.342 175.800 -0.079 0.000 1.102 117 F CA -0.072 57.877 58.000 -0.086 0.000 1.244 117 F CB 0.574 39.514 39.000 -0.099 0.000 1.029 117 F HN 0.023 nan 8.300 nan 0.000 0.545 118 A N 0.287 123.134 122.820 0.046 0.000 1.877 118 A HA -0.258 4.062 4.320 0.001 0.000 0.216 118 A C 1.986 179.569 177.584 -0.001 0.000 1.186 118 A CA 2.467 54.519 52.037 0.024 0.000 0.620 118 A CB -0.745 18.257 19.000 0.003 0.000 0.822 118 A HN 0.360 nan 8.150 nan 0.000 0.443 119 D N -0.623 119.760 120.400 -0.027 0.000 2.144 119 D HA 0.043 4.684 4.640 0.001 0.000 0.200 119 D C 1.988 178.238 176.300 -0.083 0.000 0.978 119 D CA 1.419 55.391 54.000 -0.048 0.000 0.833 119 D CB -0.186 40.584 40.800 -0.049 0.000 0.961 119 D HN 0.327 nan 8.370 nan 0.000 0.470 120 A N 0.974 123.751 122.820 -0.072 0.000 1.902 120 A HA -0.217 4.104 4.320 0.001 0.000 0.217 120 A C 2.224 179.728 177.584 -0.133 0.000 1.181 120 A CA 1.920 53.878 52.037 -0.133 0.000 0.623 120 A CB -0.778 18.219 19.000 -0.005 0.000 0.818 120 A HN 0.471 nan 8.150 nan 0.000 0.443 121 R N -0.150 120.332 120.500 -0.030 0.000 2.189 121 R HA -0.089 4.251 4.340 0.001 0.000 0.223 121 R C 1.931 178.225 176.300 -0.011 0.000 1.092 121 R CA 1.959 58.066 56.100 0.010 0.000 0.989 121 R CB -1.202 29.124 30.300 0.044 0.000 0.876 121 R HN 0.522 nan 8.270 nan 0.000 0.457 122 T N -0.507 114.016 114.554 -0.052 0.000 2.896 122 T HA -0.058 4.293 4.350 0.001 0.000 0.263 122 T C 1.874 176.501 174.700 -0.121 0.000 1.050 122 T CA 0.644 62.705 62.100 -0.066 0.000 1.140 122 T CB -0.159 68.678 68.868 -0.052 0.000 0.877 122 T HN 0.190 nan 8.240 nan 0.000 0.457 123 L N 0.005 121.099 121.223 -0.215 0.000 2.046 123 L HA 0.077 4.418 4.340 0.001 0.000 0.208 123 L C 2.359 178.895 176.870 -0.557 0.000 1.077 123 L CA 1.619 56.223 54.840 -0.393 0.000 0.747 123 L CB -1.280 40.432 42.059 -0.577 0.000 0.896 123 L HN 0.332 nan 8.230 nan 0.000 0.432 124 Y N 0.706 120.628 120.300 -0.631 0.000 2.181 124 Y HA -0.253 4.298 4.550 0.002 0.000 0.288 124 Y C 2.890 178.714 175.900 -0.127 0.000 1.146 124 Y CA 2.084 59.892 58.100 -0.487 0.000 1.164 124 Y CB -0.453 37.824 38.460 -0.306 0.000 0.982 124 Y HN 0.280 nan 8.280 nan 0.000 0.515 125 R N -0.754 119.675 120.500 -0.118 0.000 2.091 125 R HA -0.155 4.185 4.340 0.001 0.000 0.238 125 R C 1.982 178.284 176.300 0.004 0.000 1.136 125 R CA 2.058 58.115 56.100 -0.072 0.000 0.959 125 R CB -0.458 29.805 30.300 -0.061 0.000 0.856 125 R HN 0.299 nan 8.270 nan 0.000 0.437 126 T N 0.112 114.662 114.554 -0.008 0.000 2.708 126 T HA -0.159 4.192 4.350 0.001 0.000 0.266 126 T C 1.174 176.002 174.700 0.213 0.000 1.037 126 T CA 1.470 63.620 62.100 0.083 0.000 1.146 126 T CB -0.274 68.638 68.868 0.073 0.000 0.865 126 T HN 0.390 nan 8.240 nan 0.000 0.435 127 W N 1.105 122.399 121.300 -0.011 0.000 2.338 127 W HA -0.053 4.607 4.660 0.001 0.000 0.304 127 W C 2.397 178.877 176.519 -0.065 0.000 1.212 127 W CA -0.212 57.130 57.345 -0.006 0.000 1.264 127 W CB -1.538 27.959 29.460 0.062 0.000 1.142 127 W HN 0.092 nan 8.180 nan 0.000 0.512 128 V N 0.281 120.233 119.914 0.063 0.000 2.307 128 V HA -0.275 3.846 4.120 0.001 0.000 0.245 128 V C 2.352 178.394 176.094 -0.086 0.000 1.045 128 V CA 1.479 63.714 62.300 -0.109 0.000 1.024 128 V CB -1.114 30.530 31.823 -0.297 0.000 0.651 128 V HN 0.068 nan 8.190 nan 0.000 0.449 129 L N -0.249 120.996 121.223 0.038 0.000 2.042 129 L HA -0.236 4.105 4.340 0.001 0.000 0.210 129 L C 2.622 179.521 176.870 0.049 0.000 1.076 129 L CA 1.841 56.725 54.840 0.073 0.000 0.749 129 L CB -0.589 41.554 42.059 0.139 0.000 0.893 129 L HN 0.403 nan 8.230 nan 0.000 0.432 130 E N -0.175 120.069 120.200 0.073 0.000 2.077 130 E HA -0.228 4.123 4.350 0.001 0.000 0.193 130 E C 2.298 178.914 176.600 0.026 0.000 0.989 130 E CA 1.138 57.574 56.400 0.061 0.000 0.800 130 E CB -0.195 29.559 29.700 0.090 0.000 0.746 130 E HN 0.518 nan 8.360 nan 0.000 0.452 131 A N 1.250 124.079 122.820 0.014 0.000 1.902 131 A HA -0.177 4.144 4.320 0.001 0.000 0.217 131 A C 2.212 179.784 177.584 -0.019 0.000 1.181 131 A CA 1.124 53.156 52.037 -0.009 0.000 0.623 131 A CB -0.700 18.292 19.000 -0.013 0.000 0.818 131 A HN 0.127 nan 8.150 nan 0.000 0.443 132 L N -1.181 120.019 121.223 -0.038 0.000 2.012 132 L HA -0.260 4.081 4.340 0.001 0.000 0.210 132 L C 2.888 179.758 176.870 0.001 0.000 1.073 132 L CA 1.854 56.677 54.840 -0.029 0.000 0.748 132 L CB -0.499 41.531 42.059 -0.049 0.000 0.891 132 L HN 0.459 nan 8.230 nan 0.000 0.431 133 Q N 0.547 120.354 119.800 0.011 0.000 2.084 133 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 133 Q C 1.941 177.946 176.000 0.007 0.000 0.978 133 Q CA 1.665 57.477 55.803 0.016 0.000 0.844 133 Q CB -0.039 28.714 28.738 0.025 0.000 0.898 133 Q HN 0.444 nan 8.270 nan 0.000 0.426 134 E N -1.684 118.519 120.200 0.005 0.000 2.338 134 E HA -0.087 4.263 4.350 0.001 0.000 0.197 134 E C 1.235 177.834 176.600 -0.002 0.000 1.007 134 E CA 0.771 57.171 56.400 0.001 0.000 0.849 134 E CB 0.071 29.770 29.700 -0.001 0.000 0.774 134 E HN 0.341 nan 8.360 nan 0.000 0.506 135 C N 0.614 119.912 119.300 -0.002 0.000 2.791 135 C HA 0.098 4.559 4.460 0.001 0.000 0.270 135 C C 0.987 175.975 174.990 -0.002 0.000 1.257 135 C CA -0.601 58.416 59.018 -0.003 0.000 1.699 135 C CB -0.838 26.900 27.740 -0.003 0.000 1.904 135 C HN 0.392 nan 8.230 nan 0.000 0.603 136 Q N 1.095 120.893 119.800 -0.003 0.000 2.311 136 Q HA 0.104 4.445 4.340 0.001 0.000 0.272 136 Q C 1.000 176.993 176.000 -0.012 0.000 1.012 136 Q CA 0.586 56.385 55.803 -0.008 0.000 0.891 136 Q CB 0.543 29.273 28.738 -0.013 0.000 1.201 136 Q HN 0.372 nan 8.270 nan 0.000 0.391 137 R N 2.348 122.840 120.500 -0.014 0.000 2.320 137 R HA 0.224 4.565 4.340 0.001 0.000 0.193 137 R C 0.541 176.828 176.300 -0.022 0.000 0.885 137 R CA 1.385 57.477 56.100 -0.014 0.000 1.085 137 R CB -0.287 30.008 30.300 -0.008 0.000 1.253 137 R HN 0.797 nan 8.270 nan 0.000 0.636 138 T N 0.000 114.538 114.554 -0.027 0.000 3.816 138 T HA 0.000 4.351 4.350 0.001 0.000 0.228 138 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 138 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658