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 3ipr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISMTSF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 3.276 124.505 121.223 0.010 0.000 2.513 2 L HA 0.537 4.877 4.340 0.000 0.000 0.272 2 L C 0.235 177.113 176.870 0.012 0.000 1.187 2 L CA 1.150 55.995 54.840 0.009 0.000 0.895 2 L CB 0.598 42.665 42.059 0.013 0.000 1.147 2 L HN 0.695 nan 8.230 nan 0.000 0.483 3 G N 6.140 114.948 108.800 0.013 0.000 2.400 3 G HA2 0.570 4.530 3.960 0.000 0.000 0.301 3 G HA3 0.570 4.530 3.960 0.000 0.000 0.301 3 G C -0.762 174.149 174.900 0.018 0.000 1.154 3 G CA -0.553 44.555 45.100 0.014 0.000 0.852 3 G HN 0.653 nan 8.290 nan 0.000 0.511 4 I N 1.253 121.833 120.570 0.017 0.000 2.466 4 I HA 0.292 4.462 4.170 0.000 0.000 0.289 4 I C -0.753 175.374 176.117 0.017 0.000 1.026 4 I CA -0.851 60.461 61.300 0.020 0.000 1.078 4 I CB 2.508 40.520 38.000 0.020 0.000 1.249 4 I HN 0.075 nan 8.210 nan 0.000 0.429 5 V N 7.363 127.288 119.914 0.019 0.000 2.407 5 V HA 0.466 4.586 4.120 0.000 0.000 0.291 5 V C -0.103 176.001 176.094 0.017 0.000 1.018 5 V CA -0.433 61.875 62.300 0.013 0.000 0.842 5 V CB 1.905 33.733 31.823 0.008 0.000 0.996 5 V HN 0.464 nan 8.190 nan 0.000 0.426 6 I N 4.360 124.939 120.570 0.015 0.000 2.339 6 I HA 0.747 4.917 4.170 0.000 0.000 0.290 6 I C 0.311 176.435 176.117 0.012 0.000 0.994 6 I CA -0.376 60.935 61.300 0.019 0.000 1.191 6 I CB 1.614 39.627 38.000 0.021 0.000 1.343 6 I HN 0.656 nan 8.210 nan 0.000 0.458 7 A N 4.923 127.750 122.820 0.011 0.000 2.335 7 A HA 0.864 5.184 4.320 0.000 0.000 0.304 7 A C -0.169 177.410 177.584 -0.008 0.000 1.118 7 A CA -0.404 51.630 52.037 -0.006 0.000 0.757 7 A CB 1.253 20.242 19.000 -0.017 0.000 1.188 7 A HN 0.739 nan 8.150 nan 0.000 0.460 8 T N -0.521 114.021 114.554 -0.020 0.000 2.787 8 T HA 0.644 4.994 4.350 0.000 0.000 0.297 8 T C -0.564 174.108 174.700 -0.046 0.000 1.221 8 T CA -0.690 61.406 62.100 -0.007 0.000 1.006 8 T CB 0.530 69.431 68.868 0.055 0.000 1.328 8 T HN 0.599 nan 8.240 nan 0.000 0.509 9 H N -0.098 118.986 119.070 0.024 0.000 2.582 9 H HA 0.577 5.133 4.556 0.000 0.000 0.345 9 H C 1.412 176.750 175.328 0.016 0.000 1.104 9 H CA 1.334 57.394 56.048 0.019 0.000 1.390 9 H CB 0.349 30.121 29.762 0.017 0.000 1.461 9 H HN 1.256 nan 8.280 nan 0.000 0.551 10 G N 0.897 109.772 108.800 0.124 0.000 2.682 10 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 10 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 10 G C 0.742 175.673 174.900 0.051 0.000 1.333 10 G CA -0.054 45.091 45.100 0.074 0.000 0.904 10 G HN 0.945 nan 8.290 nan 0.000 0.569 11 A N -0.851 121.993 122.820 0.039 0.000 2.268 11 A HA 0.430 4.750 4.320 0.000 0.000 0.221 11 A C 2.149 179.751 177.584 0.030 0.000 1.287 11 A CA 1.524 53.578 52.037 0.029 0.000 0.902 11 A CB -0.262 18.751 19.000 0.022 0.000 0.877 11 A HN 1.613 nan 8.150 nan 0.000 0.487 12 L N 0.574 121.821 121.223 0.040 0.000 2.083 12 L HA -0.162 4.178 4.340 0.000 0.000 0.209 12 L C 2.698 179.587 176.870 0.032 0.000 1.083 12 L CA 2.757 57.620 54.840 0.039 0.000 0.752 12 L CB -0.656 41.436 42.059 0.055 0.000 0.899 12 L HN 0.515 nan 8.230 nan 0.000 0.433 13 S N -1.483 114.235 115.700 0.030 0.000 2.368 13 S HA -0.206 4.264 4.470 0.000 0.000 0.225 13 S C 1.733 176.344 174.600 0.019 0.000 1.030 13 S CA 1.302 59.516 58.200 0.023 0.000 0.999 13 S CB -0.879 62.331 63.200 0.017 0.000 0.844 13 S HN 0.552 nan 8.310 nan 0.000 0.459 14 D N 1.937 122.347 120.400 0.017 0.000 2.117 14 D HA -0.013 4.627 4.640 0.000 0.000 0.198 14 D C 2.231 178.539 176.300 0.013 0.000 0.982 14 D CA 1.374 55.382 54.000 0.013 0.000 0.828 14 D CB -0.821 39.986 40.800 0.012 0.000 0.967 14 D HN 0.590 nan 8.370 nan 0.000 0.464 15 G N 1.075 109.885 108.800 0.015 0.000 2.432 15 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 15 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 15 G C 1.739 176.647 174.900 0.013 0.000 1.135 15 G CA 1.037 46.145 45.100 0.014 0.000 0.767 15 G HN 0.358 nan 8.290 nan 0.000 0.550 16 A N 0.785 123.615 122.820 0.016 0.000 1.877 16 A HA -0.005 4.316 4.320 0.000 0.000 0.216 16 A C 2.201 179.793 177.584 0.012 0.000 1.186 16 A CA 2.076 54.123 52.037 0.016 0.000 0.620 16 A CB -0.408 18.605 19.000 0.021 0.000 0.822 16 A HN 0.389 nan 8.150 nan 0.000 0.443 17 K N -0.422 119.986 120.400 0.012 0.000 2.148 17 K HA -0.183 4.137 4.320 0.000 0.000 0.204 17 K C 1.805 178.409 176.600 0.006 0.000 1.050 17 K CA 1.436 57.728 56.287 0.009 0.000 0.942 17 K CB -0.186 32.319 32.500 0.009 0.000 0.724 17 K HN 0.572 nan 8.250 nan 0.000 0.446 18 D N 0.351 120.755 120.400 0.007 0.000 2.084 18 D HA -0.170 4.470 4.640 0.000 0.000 0.194 18 D C 1.675 177.977 176.300 0.003 0.000 0.990 18 D CA 1.506 55.509 54.000 0.005 0.000 0.826 18 D CB 0.028 40.831 40.800 0.006 0.000 0.971 18 D HN 0.298 nan 8.370 nan 0.000 0.453 19 A N 0.939 123.762 122.820 0.004 0.000 1.972 19 A HA -0.008 4.312 4.320 0.000 0.000 0.219 19 A C 2.399 179.983 177.584 0.000 0.000 1.169 19 A CA 2.172 54.211 52.037 0.002 0.000 0.635 19 A CB -0.668 18.334 19.000 0.004 0.000 0.810 19 A HN 0.379 nan 8.150 nan 0.000 0.446 20 A N -1.137 121.684 122.820 0.002 0.000 1.929 20 A HA -0.025 4.295 4.320 0.000 0.000 0.216 20 A C 2.257 179.839 177.584 -0.002 0.000 1.176 20 A CA 2.073 54.110 52.037 -0.000 0.000 0.628 20 A CB -1.026 17.975 19.000 0.002 0.000 0.816 20 A HN 0.412 nan 8.150 nan 0.000 0.444 21 T N -0.446 114.108 114.554 -0.001 0.000 2.904 21 T HA -0.066 4.284 4.350 0.000 0.000 0.267 21 T C 1.808 176.506 174.700 -0.003 0.000 1.059 21 T CA 1.334 63.433 62.100 -0.002 0.000 1.137 21 T CB -0.255 68.613 68.868 -0.000 0.000 0.879 21 T HN 0.136 nan 8.240 nan 0.000 0.467 22 V N 1.183 121.095 119.914 -0.003 0.000 2.490 22 V HA -0.083 4.037 4.120 0.000 0.000 0.250 22 V C 2.209 178.300 176.094 -0.006 0.000 1.061 22 V CA 1.403 63.700 62.300 -0.004 0.000 1.064 22 V CB -0.444 31.377 31.823 -0.004 0.000 0.670 22 V HN 0.507 nan 8.190 nan 0.000 0.461 23 I N -1.349 119.217 120.570 -0.007 0.000 2.556 23 I HA -0.055 4.115 4.170 0.000 0.000 0.251 23 I C 2.080 178.191 176.117 -0.010 0.000 1.105 23 I CA 0.827 62.121 61.300 -0.009 0.000 1.436 23 I CB -0.181 37.813 38.000 -0.010 0.000 1.139 23 I HN 0.221 nan 8.210 nan 0.000 0.438 24 M N 0.242 119.836 119.600 -0.010 0.000 2.556 24 M HA 0.196 4.676 4.480 0.000 0.000 0.245 24 M C 1.781 178.075 176.300 -0.009 0.000 1.128 24 M CA 0.916 56.209 55.300 -0.011 0.000 1.069 24 M CB -0.743 31.850 32.600 -0.012 0.000 1.469 24 M HN 0.474 nan 8.290 nan 0.000 0.494 25 G N 0.795 109.591 108.800 -0.007 0.000 2.579 25 G HA2 -0.189 3.771 3.960 0.000 0.000 0.222 25 G HA3 -0.189 3.771 3.960 0.000 0.000 0.222 25 G C 0.267 175.164 174.900 -0.005 0.000 1.201 25 G CA 0.318 45.414 45.100 -0.006 0.000 0.710 25 G HN 0.963 nan 8.290 nan 0.000 0.516 26 A N -0.510 122.307 122.820 -0.005 0.000 2.530 26 A HA 0.802 5.122 4.320 0.000 0.000 0.297 26 A C -0.141 177.441 177.584 -0.003 0.000 1.059 26 A CA 0.994 53.029 52.037 -0.003 0.000 0.782 26 A CB 0.544 19.542 19.000 -0.003 0.000 1.301 26 A HN 1.948 nan 8.150 nan 0.000 0.394 27 T N -0.218 114.335 114.554 -0.002 0.000 2.912 27 T HA 0.840 5.190 4.350 0.000 0.000 0.280 27 T C -0.267 174.433 174.700 0.000 0.000 0.989 27 T CA -0.441 61.658 62.100 -0.001 0.000 0.995 27 T CB 1.411 70.280 68.868 0.001 0.000 1.077 27 T HN 0.643 nan 8.240 nan 0.000 0.531 28 E N 0.253 120.454 120.200 0.001 0.000 2.331 28 E HA 0.463 4.813 4.350 0.000 0.000 0.275 28 E C -0.621 175.981 176.600 0.004 0.000 0.895 28 E CA -0.964 55.438 56.400 0.002 0.000 0.753 28 E CB 1.375 31.075 29.700 0.001 0.000 1.216 28 E HN 0.714 nan 8.360 nan 0.000 0.434 29 N N 1.299 120.001 118.700 0.004 0.000 2.735 29 N HA -0.177 4.563 4.740 0.000 0.000 0.248 29 N C -1.460 174.054 175.510 0.008 0.000 1.083 29 N CA 0.655 53.709 53.050 0.006 0.000 0.703 29 N CB -0.894 37.597 38.487 0.006 0.000 1.005 29 N HN 0.551 nan 8.380 nan 0.000 0.550 30 I N 0.347 120.921 120.570 0.007 0.000 2.382 30 I HA 0.265 4.435 4.170 0.000 0.000 0.286 30 I C 0.271 176.392 176.117 0.007 0.000 1.002 30 I CA -0.799 60.507 61.300 0.009 0.000 1.135 30 I CB 1.686 39.691 38.000 0.009 0.000 1.288 30 I HN 0.085 nan 8.210 nan 0.000 0.448 31 E N 4.377 124.581 120.200 0.008 0.000 2.202 31 E HA 0.549 4.899 4.350 0.000 0.000 0.272 31 E C -0.856 175.748 176.600 0.007 0.000 0.951 31 E CA -0.431 55.973 56.400 0.006 0.000 0.813 31 E CB 1.580 31.282 29.700 0.005 0.000 1.151 31 E HN 0.584 nan 8.360 nan 0.000 0.398 32 T N 0.139 114.696 114.554 0.005 0.000 2.841 32 T HA 0.669 5.019 4.350 0.000 0.000 0.285 32 T C -0.753 173.948 174.700 0.002 0.000 0.991 32 T CA -0.827 61.276 62.100 0.006 0.000 0.966 32 T CB 1.060 69.933 68.868 0.008 0.000 0.962 32 T HN 0.168 nan 8.240 nan 0.000 0.438 33 V N 3.126 123.040 119.914 -0.001 0.000 2.628 33 V HA 0.613 4.733 4.120 0.000 0.000 0.306 33 V C -0.748 175.340 176.094 -0.010 0.000 1.045 33 V CA -0.955 61.341 62.300 -0.007 0.000 0.905 33 V CB 1.924 33.738 31.823 -0.014 0.000 0.997 33 V HN 1.017 nan 8.190 nan 0.000 0.436 34 N N 3.111 121.805 118.700 -0.010 0.000 2.296 34 N HA 0.644 5.384 4.740 0.000 0.000 0.294 34 N C -1.345 174.156 175.510 -0.015 0.000 1.033 34 N CA -0.502 52.543 53.050 -0.007 0.000 0.839 34 N CB 2.274 40.765 38.487 0.006 0.000 1.395 34 N HN 0.537 nan 8.380 nan 0.000 0.479 35 L N 2.312 123.521 121.223 -0.024 0.000 2.318 35 L HA 0.545 4.885 4.340 0.000 0.000 0.277 35 L C -1.039 175.852 176.870 0.034 0.000 1.008 35 L CA -0.327 54.500 54.840 -0.021 0.000 0.846 35 L CB 0.063 42.062 42.059 -0.100 0.000 1.220 35 L HN 0.530 nan 8.230 nan 0.000 0.423 36 N N 2.110 120.830 118.700 0.035 0.000 2.502 36 N HA 0.383 5.123 4.740 0.000 0.000 0.280 36 N C -0.533 175.005 175.510 0.047 0.000 1.223 36 N CA -0.755 52.322 53.050 0.046 0.000 0.966 36 N CB 1.181 39.687 38.487 0.031 0.000 1.203 36 N HN 0.511 nan 8.380 nan 0.000 0.565 37 S N -0.357 115.368 115.700 0.042 0.000 2.546 37 S HA 0.306 4.776 4.470 0.000 0.000 0.290 37 S C 1.389 176.005 174.600 0.026 0.000 1.290 37 S CA 0.580 58.801 58.200 0.035 0.000 1.069 37 S CB 0.288 63.504 63.200 0.026 0.000 0.846 37 S HN 0.866 nan 8.310 nan 0.000 0.495 38 G N 3.454 112.269 108.800 0.025 0.000 2.383 38 G HA2 -0.246 3.714 3.960 0.000 0.000 0.229 38 G HA3 -0.246 3.714 3.960 0.000 0.000 0.229 38 G C -0.327 174.584 174.900 0.018 0.000 1.089 38 G CA -0.066 45.046 45.100 0.019 0.000 0.640 38 G HN 0.667 nan 8.290 nan 0.000 0.510 39 D N 2.219 122.630 120.400 0.019 0.000 2.571 39 D HA 0.347 4.987 4.640 0.000 0.000 0.231 39 D C 0.380 176.688 176.300 0.014 0.000 1.133 39 D CA 0.387 54.396 54.000 0.014 0.000 0.862 39 D CB 0.499 41.307 40.800 0.013 0.000 1.179 39 D HN 0.278 nan 8.370 nan 0.000 0.474 40 D N 2.097 122.502 120.400 0.009 0.000 2.382 40 D HA -0.033 4.607 4.640 0.000 0.000 0.259 40 D C 0.967 177.271 176.300 0.006 0.000 1.224 40 D CA -0.278 53.727 54.000 0.008 0.000 0.894 40 D CB 1.037 41.840 40.800 0.005 0.000 1.127 40 D HN 0.038 nan 8.370 nan 0.000 0.487 41 V N 4.294 124.214 119.914 0.010 0.000 2.660 41 V HA -0.227 3.893 4.120 0.000 0.000 0.257 41 V C 2.356 178.450 176.094 0.001 0.000 1.088 41 V CA 1.359 63.663 62.300 0.007 0.000 1.106 41 V CB -0.435 31.398 31.823 0.016 0.000 0.686 41 V HN 0.625 nan 8.190 nan 0.000 0.481 42 Q N 0.311 120.112 119.800 0.002 0.000 2.096 42 Q HA -0.070 4.270 4.340 0.000 0.000 0.197 42 Q C 2.330 178.327 176.000 -0.005 0.000 0.964 42 Q CA 1.742 57.545 55.803 -0.001 0.000 0.838 42 Q CB -0.209 28.529 28.738 0.001 0.000 0.906 42 Q HN 0.592 nan 8.270 nan 0.000 0.444 43 A N 1.054 123.872 122.820 -0.004 0.000 2.070 43 A HA -0.158 4.162 4.320 0.000 0.000 0.220 43 A C 2.034 179.612 177.584 -0.009 0.000 1.159 43 A CA 1.182 53.216 52.037 -0.005 0.000 0.656 43 A CB -0.568 18.430 19.000 -0.003 0.000 0.800 43 A HN 0.417 nan 8.150 nan 0.000 0.453 44 L N 0.046 121.261 121.223 -0.012 0.000 2.027 44 L HA 0.012 4.352 4.340 0.000 0.000 0.206 44 L C 2.334 179.191 176.870 -0.021 0.000 1.074 44 L CA 2.460 57.288 54.840 -0.020 0.000 0.745 44 L CB -1.177 40.864 42.059 -0.030 0.000 0.898 44 L HN 0.251 nan 8.230 nan 0.000 0.433 45 G N -1.077 107.711 108.800 -0.020 0.000 2.462 45 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 45 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 45 G C 1.443 176.332 174.900 -0.019 0.000 1.121 45 G CA 0.646 45.733 45.100 -0.022 0.000 0.758 45 G HN 0.638 nan 8.290 nan 0.000 0.559 46 G N 0.050 108.841 108.800 -0.015 0.000 2.394 46 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 46 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 46 G C 1.743 176.636 174.900 -0.012 0.000 1.165 46 G CA 0.863 45.956 45.100 -0.012 0.000 0.784 46 G HN 0.499 nan 8.290 nan 0.000 0.535 47 Q N -0.227 119.566 119.800 -0.012 0.000 2.170 47 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 47 Q C 2.511 178.503 176.000 -0.013 0.000 0.976 47 Q CA 0.864 56.660 55.803 -0.011 0.000 0.858 47 Q CB -0.169 28.563 28.738 -0.011 0.000 0.907 47 Q HN 0.530 nan 8.270 nan 0.000 0.433 48 I N 0.433 120.993 120.570 -0.017 0.000 2.315 48 I HA -0.263 3.907 4.170 0.000 0.000 0.248 48 I C 2.409 178.516 176.117 -0.017 0.000 1.117 48 I CA 0.998 62.286 61.300 -0.019 0.000 1.404 48 I CB -0.214 37.769 38.000 -0.028 0.000 1.071 48 I HN 0.143 nan 8.210 nan 0.000 0.419 49 K N 0.809 121.199 120.400 -0.017 0.000 2.002 49 K HA -0.171 4.149 4.320 0.000 0.000 0.209 49 K C 2.087 178.681 176.600 -0.011 0.000 1.048 49 K CA 2.001 58.279 56.287 -0.016 0.000 0.930 49 K CB -0.103 32.388 32.500 -0.015 0.000 0.714 49 K HN 0.170 nan 8.250 nan 0.000 0.438 50 T N 0.785 115.334 114.554 -0.009 0.000 2.759 50 T HA -0.164 4.186 4.350 0.000 0.000 0.269 50 T C 1.804 176.502 174.700 -0.005 0.000 1.042 50 T CA 1.336 63.432 62.100 -0.006 0.000 1.140 50 T CB -0.311 68.554 68.868 -0.005 0.000 0.864 50 T HN 0.427 nan 8.240 nan 0.000 0.455 51 A N 1.142 123.958 122.820 -0.005 0.000 1.902 51 A HA -0.005 4.315 4.320 0.000 0.000 0.217 51 A C 2.285 179.869 177.584 -0.001 0.000 1.181 51 A CA 1.129 53.164 52.037 -0.003 0.000 0.623 51 A CB -0.711 18.287 19.000 -0.004 0.000 0.818 51 A HN 0.524 nan 8.150 nan 0.000 0.443 52 I N -0.446 120.123 120.570 -0.003 0.000 2.179 52 I HA -0.291 3.879 4.170 0.000 0.000 0.242 52 I C 2.512 178.630 176.117 0.001 0.000 1.088 52 I CA 1.819 63.119 61.300 -0.000 0.000 1.357 52 I CB -0.661 37.337 38.000 -0.004 0.000 1.051 52 I HN 0.432 nan 8.210 nan 0.000 0.409 53 E N 1.068 121.267 120.200 -0.001 0.000 2.070 53 E HA -0.253 4.097 4.350 0.000 0.000 0.197 53 E C 1.712 178.312 176.600 0.001 0.000 1.004 53 E CA 1.713 58.113 56.400 -0.001 0.000 0.805 53 E CB -0.334 29.364 29.700 -0.002 0.000 0.744 53 E HN 0.574 nan 8.360 nan 0.000 0.451 54 N N -0.257 118.443 118.700 0.001 0.000 2.573 54 N HA -0.077 4.663 4.740 0.000 0.000 0.187 54 N C 1.116 176.628 175.510 0.003 0.000 1.107 54 N CA 0.063 53.114 53.050 0.001 0.000 0.918 54 N CB 0.454 38.942 38.487 0.001 0.000 0.966 54 N HN -0.042 nan 8.380 nan 0.000 0.448 55 V N -0.181 119.735 119.914 0.004 0.000 3.612 55 V HA 0.054 4.174 4.120 0.000 0.000 0.268 55 V C 0.230 176.328 176.094 0.008 0.000 1.365 55 V CA 0.209 62.513 62.300 0.006 0.000 1.044 55 V CB 0.768 32.595 31.823 0.008 0.000 0.820 55 V HN 0.172 nan 8.190 nan 0.000 0.444 56 Q N 1.421 121.226 119.800 0.007 0.000 2.296 56 Q HA 0.217 4.557 4.340 0.000 0.000 0.263 56 Q C -0.116 175.888 176.000 0.007 0.000 1.026 56 Q CA 0.534 56.343 55.803 0.009 0.000 0.912 56 Q CB 1.181 29.924 28.738 0.009 0.000 1.198 56 Q HN 0.582 nan 8.270 nan 0.000 0.407 57 Q N 2.128 121.933 119.800 0.007 0.000 2.135 57 Q HA 0.290 4.630 4.340 0.000 0.000 0.231 57 Q C 0.645 176.649 176.000 0.006 0.000 0.817 57 Q CA 0.238 56.044 55.803 0.006 0.000 1.073 57 Q CB 1.089 29.830 28.738 0.005 0.000 1.176 57 Q HN 0.999 nan 8.270 nan 0.000 0.478 58 G N 0.849 109.654 108.800 0.008 0.000 2.218 58 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 58 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 58 G C 0.513 175.418 174.900 0.008 0.000 0.994 58 G CA 0.160 45.264 45.100 0.008 0.000 0.637 58 G HN 0.323 nan 8.290 nan 0.000 0.505 59 D N 0.971 121.376 120.400 0.008 0.000 2.367 59 D HA 0.428 5.068 4.640 0.000 0.000 0.207 59 D C 1.425 177.729 176.300 0.008 0.000 1.034 59 D CA 1.792 55.795 54.000 0.005 0.000 0.861 59 D CB 0.889 41.690 40.800 0.002 0.000 0.943 59 D HN 1.476 nan 8.370 nan 0.000 0.515 60 G N -0.108 108.703 108.800 0.018 0.000 2.479 60 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 60 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 60 G C -1.216 173.703 174.900 0.032 0.000 1.295 60 G CA -0.690 44.430 45.100 0.033 0.000 0.922 60 G HN 0.048 nan 8.290 nan 0.000 0.582 61 V N 0.279 120.226 119.914 0.054 0.000 2.686 61 V HA 0.640 4.760 4.120 0.000 0.000 0.306 61 V C 0.177 176.313 176.094 0.070 0.000 1.065 61 V CA -0.713 61.615 62.300 0.047 0.000 0.894 61 V CB 1.839 33.683 31.823 0.035 0.000 1.004 61 V HN 0.784 nan 8.190 nan 0.000 0.424 62 L N 4.530 125.783 121.223 0.050 0.000 2.262 62 L HA 0.525 4.865 4.340 0.000 0.000 0.288 62 L C -0.526 176.374 176.870 0.051 0.000 1.035 62 L CA -0.596 54.281 54.840 0.062 0.000 0.820 62 L CB 1.709 43.790 42.059 0.036 0.000 1.204 62 L HN 0.423 nan 8.230 nan 0.000 0.424 63 V N 5.433 125.380 119.914 0.055 0.000 2.304 63 V HA 0.309 4.429 4.120 0.000 0.000 0.269 63 V C 0.330 176.449 176.094 0.043 0.000 1.036 63 V CA -0.195 62.123 62.300 0.030 0.000 0.840 63 V CB 0.987 32.810 31.823 0.001 0.000 1.036 63 V HN 0.712 nan 8.190 nan 0.000 0.466 64 M N 6.111 125.738 119.600 0.045 0.000 2.113 64 M HA 0.548 5.028 4.480 0.000 0.000 0.352 64 M C -0.320 176.015 176.300 0.058 0.000 1.170 64 M CA -0.500 54.835 55.300 0.058 0.000 1.053 64 M CB 1.558 34.190 32.600 0.052 0.000 1.601 64 M HN 0.540 nan 8.290 nan 0.000 0.459 65 V N -0.102 119.862 119.914 0.084 0.000 3.019 65 V HA 0.547 4.667 4.120 0.000 0.000 0.317 65 V C 0.159 176.312 176.094 0.099 0.000 1.094 65 V CA -0.668 61.686 62.300 0.091 0.000 1.000 65 V CB 1.660 33.562 31.823 0.131 0.000 1.060 65 V HN 0.889 nan 8.190 nan 0.000 0.443 66 D N 1.698 122.157 120.400 0.098 0.000 2.110 66 D HA 0.033 4.673 4.640 0.000 0.000 0.202 66 D C 0.399 176.758 176.300 0.099 0.000 0.975 66 D CA 0.924 54.985 54.000 0.102 0.000 0.839 66 D CB -0.053 40.828 40.800 0.135 0.000 0.996 66 D HN 0.413 nan 8.370 nan 0.000 0.464 67 L N 0.380 121.676 121.223 0.122 0.000 2.356 67 L HA 0.361 4.701 4.340 0.000 0.000 0.277 67 L C -1.057 175.816 176.870 0.005 0.000 0.996 67 L CA -1.194 53.690 54.840 0.073 0.000 0.822 67 L CB 1.745 43.869 42.059 0.107 0.000 1.256 67 L HN 0.085 nan 8.230 nan 0.000 0.413 68 L N 4.265 125.423 121.223 -0.109 0.000 2.485 68 L HA 0.218 4.558 4.340 0.000 0.000 0.275 68 L C 1.044 177.635 176.870 -0.464 0.000 1.207 68 L CA 1.066 55.664 54.840 -0.403 0.000 0.855 68 L CB 0.621 42.492 42.059 -0.313 0.000 1.114 68 L HN 0.843 nan 8.230 nan 0.000 0.485 69 S N 1.483 116.629 115.700 -0.922 0.000 3.358 69 S HA -0.215 4.255 4.470 0.000 0.000 0.309 69 S C 0.364 174.914 174.600 -0.083 0.000 1.247 69 S CA 1.043 58.996 58.200 -0.412 0.000 0.961 69 S CB -2.034 61.011 63.200 -0.259 0.000 1.074 69 S HN 1.201 nan 8.310 nan 0.000 0.625 70 A N 0.525 123.347 122.820 0.003 0.000 2.263 70 A HA 0.848 5.168 4.320 0.000 0.000 0.318 70 A C 1.355 179.023 177.584 0.139 0.000 1.111 70 A CA 0.270 52.377 52.037 0.117 0.000 0.901 70 A CB 0.313 19.451 19.000 0.230 0.000 1.280 70 A HN 0.289 nan 8.150 nan 0.000 0.503 71 S N 0.693 116.462 115.700 0.116 0.000 2.369 71 S HA -0.136 4.334 4.470 0.000 0.000 0.225 71 S C -0.732 173.871 174.600 0.006 0.000 1.043 71 S CA 2.412 60.639 58.200 0.044 0.000 1.074 71 S CB -1.444 61.763 63.200 0.011 0.000 0.962 71 S HN 0.663 nan 8.310 nan 0.000 0.433 72 P HA -0.155 nan 4.420 nan 0.000 0.216 72 P C 1.297 178.624 177.300 0.045 0.000 1.153 72 P CA 1.147 64.210 63.100 -0.061 0.000 0.858 72 P CB -0.079 31.541 31.700 -0.132 0.000 0.789 73 Y N 0.464 120.745 120.300 -0.031 0.000 2.242 73 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 73 Y C 1.858 177.751 175.900 -0.011 0.000 1.137 73 Y CA 1.492 59.587 58.100 -0.009 0.000 1.181 73 Y CB -0.842 37.624 38.460 0.010 0.000 0.989 73 Y HN -0.107 nan 8.280 nan 0.000 0.527 74 N N 0.102 118.950 118.700 0.246 0.000 2.216 74 N HA -0.149 4.591 4.740 0.000 0.000 0.183 74 N C 1.662 177.174 175.510 0.005 0.000 1.017 74 N CA 1.300 54.430 53.050 0.133 0.000 0.861 74 N CB -0.427 38.144 38.487 0.139 0.000 0.986 74 N HN 0.391 nan 8.380 nan 0.000 0.428 75 Q N 0.567 120.366 119.800 -0.002 0.000 2.297 75 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 75 Q C 1.826 177.791 176.000 -0.058 0.000 0.962 75 Q CA 0.830 56.617 55.803 -0.026 0.000 0.879 75 Q CB -0.204 28.521 28.738 -0.022 0.000 0.947 75 Q HN 0.388 nan 8.270 nan 0.000 0.462 76 A N -0.846 121.919 122.820 -0.092 0.000 1.872 76 A HA -0.086 4.234 4.320 0.000 0.000 0.214 76 A C 2.158 179.646 177.584 -0.161 0.000 1.187 76 A CA 1.260 53.223 52.037 -0.123 0.000 0.614 76 A CB -0.674 18.234 19.000 -0.153 0.000 0.826 76 A HN 0.212 nan 8.150 nan 0.000 0.442 77 V N 0.702 120.475 119.914 -0.234 0.000 2.392 77 V HA -0.225 3.895 4.120 0.000 0.000 0.249 77 V C 2.502 178.524 176.094 -0.120 0.000 1.059 77 V CA 1.799 63.968 62.300 -0.220 0.000 1.051 77 V CB -0.766 30.908 31.823 -0.248 0.000 0.658 77 V HN 0.638 nan 8.190 nan 0.000 0.455 78 L N 0.326 121.499 121.223 -0.084 0.000 1.970 78 L HA -0.139 4.201 4.340 0.000 0.000 0.212 78 L C 2.494 179.333 176.870 -0.051 0.000 1.071 78 L CA 2.299 57.108 54.840 -0.052 0.000 0.751 78 L CB -0.973 41.066 42.059 -0.033 0.000 0.889 78 L HN 0.223 nan 8.230 nan 0.000 0.432 79 V N 0.780 120.662 119.914 -0.053 0.000 2.282 79 V HA -0.349 3.771 4.120 0.000 0.000 0.249 79 V C 2.773 178.837 176.094 -0.050 0.000 1.057 79 V CA 2.097 64.370 62.300 -0.045 0.000 1.032 79 V CB -0.414 31.384 31.823 -0.042 0.000 0.645 79 V HN 0.400 nan 8.190 nan 0.000 0.447 80 I N 1.249 121.779 120.570 -0.068 0.000 2.052 80 I HA -0.278 3.892 4.170 0.000 0.000 0.235 80 I C 1.516 177.596 176.117 -0.062 0.000 1.046 80 I CA 2.220 63.478 61.300 -0.071 0.000 1.308 80 I CB -0.625 37.314 38.000 -0.103 0.000 1.031 80 I HN 0.584 nan 8.210 nan 0.000 0.395 81 N N 1.520 120.181 118.700 -0.066 0.000 3.103 81 N HA -0.028 4.712 4.740 0.000 0.000 0.305 81 N C 0.492 175.978 175.510 -0.039 0.000 1.232 81 N CA 0.161 53.179 53.050 -0.053 0.000 1.190 81 N CB 0.306 38.760 38.487 -0.055 0.000 1.461 81 N HN 0.536 nan 8.380 nan 0.000 0.538 82 E N 0.975 121.154 120.200 -0.034 0.000 2.534 82 E HA 0.105 4.455 4.350 0.000 0.000 0.179 82 E C -0.653 175.933 176.600 -0.023 0.000 0.916 82 E CA -0.174 56.210 56.400 -0.026 0.000 1.354 82 E CB 0.483 30.168 29.700 -0.025 0.000 1.321 82 E HN 0.381 nan 8.360 nan 0.000 0.663 83 L N 2.265 123.473 121.223 -0.026 0.000 2.375 83 L HA 0.342 4.682 4.340 0.000 0.000 0.268 83 L C 0.378 177.237 176.870 -0.018 0.000 1.058 83 L CA -0.852 53.975 54.840 -0.021 0.000 0.803 83 L CB 1.006 43.051 42.059 -0.022 0.000 1.212 83 L HN 0.044 nan 8.230 nan 0.000 0.451 84 E N 2.096 122.288 120.200 -0.013 0.000 2.652 84 E HA -0.084 4.266 4.350 0.000 0.000 0.255 84 E C -1.691 174.901 176.600 -0.013 0.000 0.952 84 E CA -1.022 55.372 56.400 -0.011 0.000 0.947 84 E CB 0.316 30.012 29.700 -0.007 0.000 0.912 84 E HN 0.339 nan 8.360 nan 0.000 0.489 85 P HA -0.316 nan 4.420 nan 0.000 0.222 85 P C 1.166 178.459 177.300 -0.012 0.000 1.159 85 P CA 2.650 65.740 63.100 -0.016 0.000 0.920 85 P CB 0.142 31.834 31.700 -0.013 0.000 0.793 86 A N -1.199 121.617 122.820 -0.006 0.000 1.940 86 A HA -0.211 4.109 4.320 0.000 0.000 0.219 86 A C 2.300 179.886 177.584 0.004 0.000 1.176 86 A CA 1.602 53.639 52.037 -0.000 0.000 0.631 86 A CB -1.636 17.365 19.000 0.002 0.000 0.814 86 A HN 0.171 nan 8.150 nan 0.000 0.446 87 L N -0.068 121.155 121.223 0.001 0.000 2.005 87 L HA -0.232 4.108 4.340 0.000 0.000 0.207 87 L C 2.911 179.783 176.870 0.003 0.000 1.072 87 L CA 1.926 56.769 54.840 0.005 0.000 0.744 87 L CB -0.526 41.533 42.059 -0.000 0.000 0.895 87 L HN 0.736 nan 8.230 nan 0.000 0.433 88 Q N -0.603 119.189 119.800 -0.014 0.000 2.508 88 Q HA -0.226 4.114 4.340 0.000 0.000 0.214 88 Q C 1.419 177.391 176.000 -0.046 0.000 0.979 88 Q CA 1.139 56.922 55.803 -0.034 0.000 0.911 88 Q CB -0.253 28.455 28.738 -0.049 0.000 0.969 88 Q HN 0.461 nan 8.270 nan 0.000 0.504 89 K N 0.609 121.001 120.400 -0.014 0.000 2.393 89 K HA 0.098 4.418 4.320 0.000 0.000 0.193 89 K C 0.640 177.292 176.600 0.087 0.000 1.026 89 K CA 0.329 56.614 56.287 -0.003 0.000 1.064 89 K CB 0.442 32.948 32.500 0.009 0.000 0.833 89 K HN 0.084 nan 8.250 nan 0.000 0.521 90 K N 1.039 121.500 120.400 0.100 0.000 2.726 90 K HA 0.303 4.623 4.320 0.000 0.000 0.209 90 K C -0.672 176.053 176.600 0.208 0.000 1.082 90 K CA -0.019 56.374 56.287 0.177 0.000 1.081 90 K CB 0.672 33.228 32.500 0.093 0.000 0.830 90 K HN -0.002 nan 8.250 nan 0.000 0.470 91 I N 0.989 121.678 120.570 0.199 0.000 2.478 91 I HA 0.375 4.545 4.170 0.000 0.000 0.287 91 I C -1.007 175.215 176.117 0.175 0.000 1.042 91 I CA -0.868 60.535 61.300 0.173 0.000 1.067 91 I CB 1.206 39.227 38.000 0.035 0.000 1.233 91 I HN -0.136 nan 8.210 nan 0.000 0.431 92 F N 5.090 125.021 119.950 -0.032 0.000 2.532 92 F HA 0.552 5.079 4.527 0.000 0.000 0.321 92 F C -0.081 175.699 175.800 -0.034 0.000 1.089 92 F CA -0.976 57.005 58.000 -0.031 0.000 0.926 92 F CB 2.150 41.138 39.000 -0.020 0.000 1.168 92 F HN -0.051 nan 8.300 nan 0.000 0.459 93 V N 4.032 124.001 119.914 0.092 0.000 2.357 93 V HA 0.528 4.648 4.120 0.000 0.000 0.284 93 V C -0.588 175.577 176.094 0.120 0.000 1.018 93 V CA -0.871 61.454 62.300 0.041 0.000 0.841 93 V CB 1.409 33.154 31.823 -0.129 0.000 0.991 93 V HN 0.583 nan 8.190 nan 0.000 0.437 94 V N 2.452 122.444 119.914 0.130 0.000 2.483 94 V HA 0.803 4.923 4.120 0.000 0.000 0.295 94 V C 0.054 176.234 176.094 0.143 0.000 1.035 94 V CA -0.166 62.217 62.300 0.138 0.000 0.896 94 V CB 1.655 33.543 31.823 0.108 0.000 0.986 94 V HN 0.685 nan 8.190 nan 0.000 0.447 95 S N 2.506 118.294 115.700 0.146 0.000 2.681 95 S HA 0.791 5.261 4.470 0.000 0.000 0.299 95 S C 0.965 175.613 174.600 0.079 0.000 1.113 95 S CA 0.167 58.443 58.200 0.127 0.000 1.013 95 S CB 1.295 64.560 63.200 0.109 0.000 1.076 95 S HN 2.378 nan 8.310 nan 0.000 0.534 96 G N 2.232 111.071 108.800 0.064 0.000 2.273 96 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 96 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 96 G C 0.163 175.093 174.900 0.050 0.000 1.047 96 G CA 0.261 45.389 45.100 0.048 0.000 0.869 96 G HN 1.079 nan 8.290 nan 0.000 0.502 97 T N -0.839 113.750 114.554 0.058 0.000 2.867 97 T HA 0.443 4.793 4.350 0.000 0.000 0.297 97 T C 0.534 175.259 174.700 0.042 0.000 0.989 97 T CA 0.357 62.488 62.100 0.052 0.000 1.159 97 T CB 1.260 70.161 68.868 0.055 0.000 0.928 97 T HN 1.004 nan 8.240 nan 0.000 0.538 98 N N 2.575 121.297 118.700 0.036 0.000 2.890 98 N HA 0.377 5.117 4.740 0.000 0.000 0.317 98 N C 0.604 176.129 175.510 0.025 0.000 1.355 98 N CA -1.436 51.632 53.050 0.029 0.000 0.803 98 N CB 0.329 38.832 38.487 0.027 0.000 1.465 98 N HN 0.375 nan 8.380 nan 0.000 0.591 99 L N -0.122 121.112 121.223 0.019 0.000 2.046 99 L HA 0.166 4.506 4.340 0.000 0.000 0.208 99 L C -1.106 175.772 176.870 0.013 0.000 1.077 99 L CA 1.861 56.709 54.840 0.014 0.000 0.747 99 L CB -1.672 40.393 42.059 0.009 0.000 0.896 99 L HN 0.547 nan 8.230 nan 0.000 0.432 100 P HA -0.186 nan 4.420 nan 0.000 0.216 100 P C 2.008 179.318 177.300 0.017 0.000 1.153 100 P CA 1.845 64.952 63.100 0.012 0.000 0.858 100 P CB -0.072 31.637 31.700 0.015 0.000 0.789 101 M N -1.439 118.176 119.600 0.026 0.000 2.108 101 M HA -0.144 4.336 4.480 0.000 0.000 0.261 101 M C 1.948 178.268 176.300 0.033 0.000 1.066 101 M CA 1.575 56.897 55.300 0.035 0.000 1.107 101 M CB -0.866 31.758 32.600 0.041 0.000 1.356 101 M HN -0.202 nan 8.290 nan 0.000 0.406 102 V N 0.535 120.464 119.914 0.026 0.000 2.358 102 V HA -0.243 3.877 4.120 0.000 0.000 0.246 102 V C 2.242 178.343 176.094 0.011 0.000 1.047 102 V CA 1.546 63.859 62.300 0.022 0.000 1.035 102 V CB -0.634 31.200 31.823 0.018 0.000 0.658 102 V HN 0.469 nan 8.190 nan 0.000 0.452 103 L N -0.082 121.143 121.223 0.002 0.000 2.083 103 L HA -0.193 4.147 4.340 0.000 0.000 0.209 103 L C 2.633 179.484 176.870 -0.032 0.000 1.083 103 L CA 1.861 56.693 54.840 -0.014 0.000 0.752 103 L CB -0.605 41.445 42.059 -0.016 0.000 0.899 103 L HN 0.401 nan 8.230 nan 0.000 0.433 104 E N 0.766 120.953 120.200 -0.021 0.000 2.051 104 E HA -0.204 4.146 4.350 0.000 0.000 0.192 104 E C 2.131 178.715 176.600 -0.025 0.000 0.991 104 E CA 1.641 58.015 56.400 -0.044 0.000 0.799 104 E CB -0.133 29.580 29.700 0.023 0.000 0.748 104 E HN 0.338 nan 8.360 nan 0.000 0.449 105 A N 0.782 123.635 122.820 0.055 0.000 1.851 105 A HA -0.193 4.127 4.320 0.000 0.000 0.216 105 A C 2.437 180.046 177.584 0.042 0.000 1.195 105 A CA 1.859 53.953 52.037 0.094 0.000 0.622 105 A CB -1.023 18.015 19.000 0.063 0.000 0.831 105 A HN 0.386 nan 8.150 nan 0.000 0.444 106 I N 0.090 120.664 120.570 0.006 0.000 2.236 106 I HA -0.343 3.827 4.170 0.000 0.000 0.249 106 I C 2.493 178.587 176.117 -0.038 0.000 1.102 106 I CA 1.621 62.916 61.300 -0.009 0.000 1.365 106 I CB -0.440 37.552 38.000 -0.014 0.000 1.051 106 I HN 0.508 nan 8.210 nan 0.000 0.420 107 N N -0.183 118.459 118.700 -0.097 0.000 2.084 107 N HA -0.212 4.528 4.740 0.000 0.000 0.190 107 N C 1.911 177.306 175.510 -0.191 0.000 1.030 107 N CA 1.167 54.113 53.050 -0.173 0.000 0.849 107 N CB -0.023 38.297 38.487 -0.278 0.000 1.012 107 N HN 0.438 nan 8.380 nan 0.000 0.423 108 H N 0.976 120.034 119.070 -0.021 0.000 2.423 108 H HA -0.026 4.530 4.556 0.000 0.000 0.297 108 H C 1.933 177.245 175.328 -0.026 0.000 1.075 108 H CA 0.770 56.801 56.048 -0.028 0.000 1.342 108 H CB -0.007 29.731 29.762 -0.041 0.000 1.395 108 H HN 0.416 nan 8.280 nan 0.000 0.530 109 Q N 0.046 119.890 119.800 0.073 0.000 2.077 109 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 109 Q C 2.077 178.090 176.000 0.022 0.000 0.989 109 Q CA 1.236 57.062 55.803 0.038 0.000 0.853 109 Q CB 0.004 28.753 28.738 0.020 0.000 0.907 109 Q HN 0.240 nan 8.270 nan 0.000 0.418 110 L N -0.208 121.018 121.223 0.004 0.000 2.376 110 L HA -0.107 4.233 4.340 0.000 0.000 0.219 110 L C 1.712 178.583 176.870 0.001 0.000 1.133 110 L CA 1.172 56.010 54.840 -0.004 0.000 0.816 110 L CB -0.049 41.998 42.059 -0.019 0.000 0.933 110 L HN 0.180 nan 8.230 nan 0.000 0.449 111 L N -1.187 120.045 121.223 0.015 0.000 2.607 111 L HA 0.270 4.610 4.340 0.000 0.000 0.228 111 L C 1.472 178.365 176.870 0.039 0.000 1.123 111 L CA 0.398 55.255 54.840 0.028 0.000 0.890 111 L CB -0.330 41.758 42.059 0.048 0.000 1.103 111 L HN 0.404 nan 8.230 nan 0.000 0.468 112 G N 0.774 109.596 108.800 0.036 0.000 2.203 112 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 112 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 112 G C 0.390 175.301 174.900 0.019 0.000 1.012 112 G CA 0.584 45.697 45.100 0.023 0.000 0.749 112 G HN 0.314 nan 8.290 nan 0.000 0.512 113 T N 1.897 116.478 114.554 0.045 0.000 2.934 113 T HA 0.371 4.721 4.350 0.000 0.000 0.306 113 T C -1.829 172.827 174.700 -0.074 0.000 1.042 113 T CA -0.094 62.006 62.100 0.001 0.000 1.145 113 T CB 1.004 69.892 68.868 0.034 0.000 0.982 113 T HN 0.128 nan 8.240 nan 0.000 0.544 114 P HA 0.137 nan 4.420 nan 0.000 0.265 114 P C 1.151 178.332 177.300 -0.199 0.000 1.222 114 P CA -0.111 62.924 63.100 -0.108 0.000 0.767 114 P CB 0.180 31.829 31.700 -0.085 0.000 0.801 115 I N 3.700 124.148 120.570 -0.203 0.000 2.227 115 I HA -0.411 3.759 4.170 0.000 0.000 0.250 115 I C 1.737 177.460 176.117 -0.656 0.000 1.087 115 I CA 2.086 63.181 61.300 -0.343 0.000 1.352 115 I CB -0.051 37.806 38.000 -0.237 0.000 1.043 115 I HN 0.375 nan 8.210 nan 0.000 0.425 116 A N -0.190 122.284 122.820 -0.576 0.000 1.902 116 A HA -0.290 4.030 4.320 0.000 0.000 0.217 116 A C 2.326 179.662 177.584 -0.414 0.000 1.181 116 A CA 1.935 53.582 52.037 -0.650 0.000 0.623 116 A CB -0.740 18.180 19.000 -0.133 0.000 0.818 116 A HN 0.652 nan 8.150 nan 0.000 0.443 117 E N -0.275 119.750 120.200 -0.291 0.000 2.150 117 E HA -0.069 4.281 4.350 0.000 0.000 0.193 117 E C 2.102 178.495 176.600 -0.345 0.000 0.985 117 E CA 0.817 57.075 56.400 -0.236 0.000 0.814 117 E CB -0.183 29.411 29.700 -0.177 0.000 0.752 117 E HN 0.543 nan 8.360 nan 0.000 0.466 118 A N 1.289 123.819 122.820 -0.484 0.000 1.873 118 A HA -0.036 4.284 4.320 0.000 0.000 0.215 118 A C 2.405 179.758 177.584 -0.384 0.000 1.186 118 A CA 1.566 53.194 52.037 -0.682 0.000 0.616 118 A CB -0.715 17.928 19.000 -0.593 0.000 0.823 118 A HN 0.377 nan 8.150 nan 0.000 0.442 119 A N -0.735 121.854 122.820 -0.385 0.000 1.908 119 A HA -0.253 4.067 4.320 0.000 0.000 0.218 119 A C 2.138 179.656 177.584 -0.110 0.000 1.181 119 A CA 1.800 53.696 52.037 -0.235 0.000 0.627 119 A CB -0.624 18.159 19.000 -0.363 0.000 0.818 119 A HN 0.651 nan 8.150 nan 0.000 0.445 120 Q N -0.978 118.741 119.800 -0.134 0.000 2.084 120 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 120 Q C 2.430 178.411 176.000 -0.032 0.000 0.978 120 Q CA 1.416 57.189 55.803 -0.050 0.000 0.844 120 Q CB -0.330 28.377 28.738 -0.051 0.000 0.898 120 Q HN 0.711 nan 8.270 nan 0.000 0.426 121 A N 0.595 123.377 122.820 -0.062 0.000 1.897 121 A HA -0.127 4.193 4.320 0.000 0.000 0.215 121 A C 1.971 179.592 177.584 0.061 0.000 1.181 121 A CA 0.906 52.953 52.037 0.017 0.000 0.620 121 A CB -0.499 18.541 19.000 0.066 0.000 0.821 121 A HN 0.298 nan 8.150 nan 0.000 0.443 122 I N -0.550 120.049 120.570 0.048 0.000 2.226 122 I HA -0.200 3.970 4.170 0.000 0.000 0.245 122 I C 2.311 178.457 176.117 0.050 0.000 1.100 122 I CA 0.971 62.312 61.300 0.068 0.000 1.374 122 I CB -0.394 37.643 38.000 0.062 0.000 1.057 122 I HN 0.132 nan 8.210 nan 0.000 0.413 123 V N 1.130 121.068 119.914 0.040 0.000 2.343 123 V HA -0.304 3.816 4.120 0.000 0.000 0.247 123 V C 2.768 178.885 176.094 0.039 0.000 1.051 123 V CA 2.040 64.368 62.300 0.045 0.000 1.036 123 V CB -0.882 30.971 31.823 0.050 0.000 0.654 123 V HN 0.501 nan 8.190 nan 0.000 0.451 124 A N -0.554 122.287 122.820 0.035 0.000 1.883 124 A HA -0.331 3.989 4.320 0.000 0.000 0.217 124 A C 2.168 179.772 177.584 0.033 0.000 1.186 124 A CA 2.392 54.448 52.037 0.032 0.000 0.624 124 A CB -0.570 18.449 19.000 0.030 0.000 0.822 124 A HN 0.562 nan 8.150 nan 0.000 0.444 125 Q N -0.314 119.509 119.800 0.039 0.000 2.079 125 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 125 Q C 1.980 177.999 176.000 0.032 0.000 0.974 125 Q CA 2.068 57.892 55.803 0.034 0.000 0.840 125 Q CB -1.016 27.745 28.738 0.038 0.000 0.898 125 Q HN 0.487 nan 8.270 nan 0.000 0.430 126 G N 0.731 109.553 108.800 0.035 0.000 2.513 126 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 126 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 126 G C 1.324 176.242 174.900 0.030 0.000 1.160 126 G CA 1.223 46.343 45.100 0.034 0.000 0.767 126 G HN 0.396 nan 8.290 nan 0.000 0.571 127 K N 0.054 120.472 120.400 0.030 0.000 2.025 127 K HA -0.043 4.277 4.320 0.000 0.000 0.207 127 K C 2.397 179.013 176.600 0.026 0.000 1.049 127 K CA 1.191 57.494 56.287 0.027 0.000 0.933 127 K CB -0.194 32.322 32.500 0.026 0.000 0.714 127 K HN 0.422 nan 8.250 nan 0.000 0.438 128 E N 0.956 121.171 120.200 0.026 0.000 2.204 128 E HA -0.159 4.191 4.350 0.000 0.000 0.195 128 E C 1.661 178.276 176.600 0.026 0.000 0.990 128 E CA 1.369 57.784 56.400 0.025 0.000 0.821 128 E CB 0.131 29.846 29.700 0.024 0.000 0.750 128 E HN 0.304 nan 8.360 nan 0.000 0.477 129 S N -0.549 115.167 115.700 0.026 0.000 2.489 129 S HA 0.011 4.481 4.470 0.000 0.000 0.228 129 S C 0.827 175.444 174.600 0.028 0.000 0.995 129 S CA -0.045 58.169 58.200 0.025 0.000 0.934 129 S CB 0.239 63.452 63.200 0.022 0.000 0.771 129 S HN 0.002 nan 8.310 nan 0.000 0.522 130 V N 3.935 123.866 119.914 0.028 0.000 2.389 130 V HA 0.416 4.536 4.120 0.000 0.000 0.264 130 V C 0.005 176.119 176.094 0.033 0.000 1.049 130 V CA -0.271 62.046 62.300 0.029 0.000 0.932 130 V CB -0.152 31.687 31.823 0.025 0.000 1.011 130 V HN 0.712 nan 8.190 nan 0.000 0.475 131 Q N 4.360 124.185 119.800 0.042 0.000 2.687 131 Q HA 0.838 5.178 4.340 0.000 0.000 0.295 131 Q C -1.360 174.681 176.000 0.069 0.000 0.920 131 Q CA -1.075 54.758 55.803 0.050 0.000 0.766 131 Q CB 2.253 31.024 28.738 0.055 0.000 1.467 131 Q HN 0.603 nan 8.270 nan 0.000 0.415 132 A N 0.447 123.309 122.820 0.070 0.000 2.355 132 A HA 0.803 5.123 4.320 0.000 0.000 0.324 132 A C -2.048 175.617 177.584 0.134 0.000 1.117 132 A CA -0.550 51.542 52.037 0.091 0.000 0.785 132 A CB 1.095 20.120 19.000 0.041 0.000 1.254 132 A HN 0.706 nan 8.150 nan 0.000 0.453 133 W N 1.895 123.189 121.300 -0.009 0.000 2.819 133 W HA 0.581 5.241 4.660 -0.000 0.000 0.337 133 W C -1.260 175.249 176.519 -0.017 0.000 1.077 133 W CA -0.166 57.171 57.345 -0.013 0.000 1.226 133 W CB 1.763 31.218 29.460 -0.009 0.000 1.419 133 W HN 0.914 nan 8.180 nan 0.000 0.502 134 D N 3.793 123.577 120.400 -1.028 0.000 2.602 134 D HA 0.160 4.800 4.640 0.000 0.000 0.236 134 D C 0.390 175.752 176.300 -1.562 0.000 1.209 134 D CA -0.750 52.712 54.000 -0.896 0.000 0.831 134 D CB 1.028 41.591 40.800 -0.395 0.000 1.478 134 D HN 0.310 nan 8.370 nan 0.000 0.438 135 I N 1.367 121.405 120.570 -0.888 0.000 2.502 135 I HA -0.247 3.923 4.170 0.000 0.000 0.258 135 I C 1.781 177.635 176.117 -0.438 0.000 1.172 135 I CA 2.043 63.027 61.300 -0.526 0.000 1.430 135 I CB -0.830 37.104 38.000 -0.110 0.000 1.086 135 I HN 0.662 nan 8.210 nan 0.000 0.440 136 S N 0.273 115.710 115.700 -0.438 0.000 2.419 136 S HA -0.220 4.250 4.470 0.000 0.000 0.235 136 S C 1.912 176.276 174.600 -0.393 0.000 1.019 136 S CA 1.084 59.079 58.200 -0.341 0.000 0.982 136 S CB -0.533 62.501 63.200 -0.276 0.000 0.789 136 S HN 0.496 nan 8.310 nan 0.000 0.490 137 M N 1.919 121.227 119.600 -0.486 0.000 2.460 137 M HA -0.004 4.476 4.480 0.000 0.000 0.263 137 M C 1.562 177.699 176.300 -0.271 0.000 1.071 137 M CA 1.451 56.529 55.300 -0.369 0.000 1.096 137 M CB -0.304 32.053 32.600 -0.405 0.000 1.408 137 M HN 0.662 nan 8.290 nan 0.000 0.463 138 T N -3.869 110.543 114.554 -0.236 0.000 3.228 138 T HA 0.312 4.662 4.350 0.000 0.000 0.278 138 T C 0.154 174.666 174.700 -0.313 0.000 1.014 138 T CA -0.538 61.484 62.100 -0.130 0.000 0.904 138 T CB 0.128 69.099 68.868 0.173 0.000 1.110 138 T HN -0.063 nan 8.240 nan 0.000 0.541 139 S N 1.218 116.587 115.700 -0.551 0.000 2.451 139 S HA 0.789 5.259 4.470 0.000 0.000 0.301 139 S C -1.123 173.049 174.600 -0.713 0.000 1.116 139 S CA -0.572 57.372 58.200 -0.427 0.000 1.093 139 S CB 0.625 63.672 63.200 -0.255 0.000 1.017 139 S HN 0.367 nan 8.310 nan 0.000 0.482 140 F N 0.000 119.950 119.950 -0.000 0.000 2.286 140 F HA 0.000 4.527 4.527 0.000 0.000 0.279 140 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 140 F CB 0.000 39.003 39.000 0.006 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574