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 3he1_1_E DATA FIRST_RESID 2 DATA SEQUENCE ATPAYXSITG TKQGLITAGA FTEDSVGNTY QEGHEDQVXV QGFNHEVIIP DATA SEQUENCE XXXXXXXXXX XRVHKPVVIT KVFDKASPLL LAALTSGERL TKVEIQWYRT DATA SEQUENCE SAAGTQEHYY TTVLEDAIIV DIKDYXHXXX XXXXXXFTHL EDVHFTYRKI DATA SEQUENCE TWTHEVSGTS GSDDWRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.072 52.037 0.057 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 T N 0.020 114.610 114.554 0.059 0.000 3.585 3 T HA 0.666 5.016 4.350 -0.000 0.000 0.252 3 T C -2.744 171.994 174.700 0.064 0.000 1.382 3 T CA -0.875 61.289 62.100 0.106 0.000 1.584 3 T CB 0.159 69.089 68.868 0.103 0.000 0.892 3 T HN 0.462 nan 8.240 nan 0.000 0.671 4 P HA 0.775 nan 4.420 nan 0.000 0.280 4 P C -0.876 176.267 177.300 -0.262 0.000 1.272 4 P CA -0.724 62.218 63.100 -0.263 0.000 0.819 4 P CB 0.929 32.317 31.700 -0.520 0.000 1.122 5 A N 0.250 122.766 122.820 -0.506 0.000 2.355 5 A HA 0.733 5.053 4.320 -0.000 0.000 0.324 5 A C -1.341 175.800 177.584 -0.739 0.000 1.117 5 A CA -0.443 51.274 52.037 -0.533 0.000 0.785 5 A CB 0.614 19.141 19.000 -0.789 0.000 1.254 5 A HN 0.483 nan 8.150 nan 0.000 0.453 9 I N 1.648 122.211 120.570 -0.011 0.000 2.582 9 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 9 I C -0.737 175.379 176.117 -0.001 0.000 1.066 9 I CA -0.577 60.714 61.300 -0.015 0.000 1.053 9 I CB 2.667 40.682 38.000 0.026 0.000 1.241 9 I HN 0.744 nan 8.210 nan 0.000 0.421 10 T N 3.975 118.522 114.554 -0.012 0.000 2.815 10 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 10 T C 0.055 174.756 174.700 0.001 0.000 1.000 10 T CA -0.602 61.496 62.100 -0.004 0.000 0.958 10 T CB 1.584 70.445 68.868 -0.011 0.000 0.944 10 T HN 0.789 nan 8.240 nan 0.000 0.442 11 G N 1.141 109.947 108.800 0.010 0.000 2.371 11 G HA2 0.444 4.404 3.960 -0.000 0.000 0.326 11 G HA3 0.444 4.404 3.960 -0.000 0.000 0.326 11 G C 1.123 176.027 174.900 0.006 0.000 1.127 11 G CA -0.674 44.434 45.100 0.013 0.000 0.885 11 G HN 0.720 nan 8.290 nan 0.000 0.477 12 T N -0.182 114.374 114.554 0.004 0.000 2.897 12 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 12 T C 1.868 176.568 174.700 0.001 0.000 1.084 12 T CA 1.310 63.410 62.100 -0.000 0.000 1.123 12 T CB -0.009 68.857 68.868 -0.003 0.000 0.865 12 T HN 0.362 nan 8.240 nan 0.000 0.496 13 K N 1.015 121.417 120.400 0.003 0.000 2.172 13 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 13 K C 2.425 179.028 176.600 0.005 0.000 1.040 13 K CA 0.737 57.026 56.287 0.003 0.000 0.974 13 K CB -0.059 32.443 32.500 0.003 0.000 0.857 13 K HN 0.380 nan 8.250 nan 0.000 0.464 14 Q N 0.119 119.923 119.800 0.008 0.000 2.360 14 Q HA 0.236 4.576 4.340 -0.000 0.000 0.202 14 Q C 0.568 176.574 176.000 0.011 0.000 0.915 14 Q CA 0.299 56.108 55.803 0.010 0.000 0.943 14 Q CB 0.647 29.394 28.738 0.015 0.000 1.064 14 Q HN 0.377 nan 8.270 nan 0.000 0.511 15 G N 1.961 110.766 108.800 0.008 0.000 2.550 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.277 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.277 15 G C -0.538 174.368 174.900 0.011 0.000 1.190 15 G CA -0.198 44.907 45.100 0.007 0.000 0.971 15 G HN 0.284 nan 8.290 nan 0.000 0.559 16 L N 1.742 122.972 121.223 0.012 0.000 2.342 16 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 16 L C 1.431 178.316 176.870 0.025 0.000 1.095 16 L CA 0.292 55.141 54.840 0.016 0.000 0.843 16 L CB 0.454 42.522 42.059 0.016 0.000 1.201 16 L HN 0.493 nan 8.230 nan 0.000 0.445 17 I N 2.376 122.964 120.570 0.030 0.000 2.876 17 I HA -0.103 4.067 4.170 -0.000 0.000 0.264 17 I C 1.522 177.669 176.117 0.051 0.000 1.204 17 I CA 1.101 62.425 61.300 0.040 0.000 1.485 17 I CB -0.124 37.904 38.000 0.047 0.000 1.103 17 I HN 0.836 nan 8.210 nan 0.000 0.446 18 T N -1.326 113.259 114.554 0.052 0.000 3.107 18 T HA 0.349 4.699 4.350 -0.000 0.000 0.249 18 T C 0.899 175.644 174.700 0.076 0.000 1.096 18 T CA -0.218 61.924 62.100 0.069 0.000 1.012 18 T CB -0.248 68.657 68.868 0.063 0.000 0.977 18 T HN 0.162 nan 8.240 nan 0.000 0.527 19 A N 1.160 124.014 122.820 0.057 0.000 2.545 19 A HA 0.497 4.817 4.320 -0.000 0.000 0.253 19 A C 1.709 179.330 177.584 0.061 0.000 1.074 19 A CA 0.205 52.273 52.037 0.052 0.000 0.760 19 A CB -1.262 17.759 19.000 0.035 0.000 1.005 19 A HN 1.422 nan 8.150 nan 0.000 0.506 20 G N 1.239 110.082 108.800 0.071 0.000 2.296 20 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.282 20 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.282 20 G C 0.869 175.826 174.900 0.095 0.000 1.014 20 G CA 0.815 45.958 45.100 0.072 0.000 0.812 20 G HN 2.047 nan 8.290 nan 0.000 0.508 21 A N -1.173 121.731 122.820 0.140 0.000 2.218 21 A HA 0.588 4.908 4.320 -0.000 0.000 0.209 21 A C 0.787 178.548 177.584 0.296 0.000 1.168 21 A CA 0.681 52.822 52.037 0.173 0.000 0.804 21 A CB 0.192 19.284 19.000 0.154 0.000 0.834 21 A HN 0.938 nan 8.150 nan 0.000 0.482 22 F N 2.088 122.123 119.950 0.141 0.000 2.389 22 F HA 0.391 4.918 4.527 -0.000 0.000 0.327 22 F C 0.336 176.315 175.800 0.299 0.000 1.204 22 F CA -0.330 57.799 58.000 0.214 0.000 1.209 22 F CB 0.483 39.622 39.000 0.232 0.000 1.460 22 F HN 0.093 nan 8.300 nan 0.000 0.537 23 T N -1.775 112.793 114.554 0.024 0.000 2.865 23 T HA 0.352 4.702 4.350 -0.000 0.000 0.294 23 T C 0.961 175.438 174.700 -0.372 0.000 1.119 23 T CA -0.742 61.235 62.100 -0.206 0.000 1.007 23 T CB 1.807 70.585 68.868 -0.151 0.000 1.225 23 T HN 0.282 nan 8.240 nan 0.000 0.515 24 E N 0.406 120.174 120.200 -0.721 0.000 2.070 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 24 E C 1.309 177.787 176.600 -0.204 0.000 1.004 24 E CA 1.747 57.892 56.400 -0.426 0.000 0.805 24 E CB -0.108 29.331 29.700 -0.436 0.000 0.744 24 E HN 0.603 nan 8.360 nan 0.000 0.451 25 D N -0.145 120.148 120.400 -0.178 0.000 2.104 25 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 25 D C 2.061 178.335 176.300 -0.043 0.000 0.994 25 D CA 1.249 55.195 54.000 -0.089 0.000 0.830 25 D CB -0.403 40.354 40.800 -0.071 0.000 0.959 25 D HN 0.019 nan 8.370 nan 0.000 0.452 26 S N -0.406 115.275 115.700 -0.032 0.000 2.395 26 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 26 S C 1.870 176.504 174.600 0.057 0.000 1.027 26 S CA 1.459 59.678 58.200 0.031 0.000 0.965 26 S CB 0.106 63.347 63.200 0.068 0.000 0.812 26 S HN 0.175 nan 8.310 nan 0.000 0.482 27 V N -2.886 117.038 119.914 0.017 0.000 3.572 27 V HA 0.617 4.737 4.120 -0.000 0.000 0.260 27 V C 1.449 177.549 176.094 0.010 0.000 1.324 27 V CA 0.567 62.896 62.300 0.048 0.000 1.068 27 V CB -0.792 31.058 31.823 0.044 0.000 0.837 27 V HN 0.666 nan 8.190 nan 0.000 0.450 28 G N 1.724 110.503 108.800 -0.035 0.000 2.531 28 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.274 28 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.274 28 G C 0.849 175.737 174.900 -0.019 0.000 1.159 28 G CA 0.799 45.877 45.100 -0.036 0.000 0.969 28 G HN 0.569 nan 8.290 nan 0.000 0.554 29 N N 0.189 118.876 118.700 -0.023 0.000 2.430 29 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 29 N C 1.980 177.487 175.510 -0.005 0.000 1.032 29 N CA 1.714 54.753 53.050 -0.019 0.000 0.893 29 N CB -0.186 38.271 38.487 -0.050 0.000 0.957 29 N HN 0.553 nan 8.380 nan 0.000 0.442 30 T N -0.401 114.157 114.554 0.006 0.000 3.072 30 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 30 T C 0.310 175.023 174.700 0.021 0.000 1.127 30 T CA 0.096 62.240 62.100 0.074 0.000 1.107 30 T CB -0.332 68.665 68.868 0.216 0.000 0.910 30 T HN 0.266 nan 8.240 nan 0.000 0.513 31 Y N 3.349 123.506 120.300 -0.239 0.000 2.805 31 Y HA 0.118 4.668 4.550 -0.000 0.000 0.331 31 Y C 0.367 176.156 175.900 -0.185 0.000 1.241 31 Y CA -0.521 57.315 58.100 -0.441 0.000 1.546 31 Y CB 0.095 38.372 38.460 -0.305 0.000 1.248 31 Y HN 0.075 nan 8.280 nan 0.000 0.559 32 Q N 6.340 125.706 119.800 -0.724 0.000 2.304 32 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 32 Q C -0.970 174.590 176.000 -0.734 0.000 1.035 32 Q CA -0.960 54.527 55.803 -0.526 0.000 0.781 32 Q CB 1.302 30.063 28.738 0.039 0.000 1.261 32 Q HN 0.849 nan 8.270 nan 0.000 0.444 33 E N 1.877 121.603 120.200 -0.790 0.000 2.418 33 E HA 0.328 4.678 4.350 -0.000 0.000 0.261 33 E C 0.412 176.901 176.600 -0.185 0.000 1.070 33 E CA 0.546 56.712 56.400 -0.389 0.000 0.931 33 E CB 0.576 30.199 29.700 -0.129 0.000 0.954 33 E HN 0.870 nan 8.360 nan 0.000 0.439 34 G N 2.150 110.856 108.800 -0.155 0.000 2.229 34 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.189 34 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.189 34 G C 0.141 174.599 174.900 -0.736 0.000 1.000 34 G CA 0.161 45.027 45.100 -0.391 0.000 0.663 34 G HN 0.700 nan 8.290 nan 0.000 0.493 35 H N -0.372 118.615 119.070 -0.138 0.000 3.038 35 H HA 0.357 4.913 4.556 -0.000 0.000 0.238 35 H C 1.227 176.596 175.328 0.068 0.000 1.246 35 H CA -0.051 55.858 56.048 -0.231 0.000 0.966 35 H CB 0.623 29.848 29.762 -0.896 0.000 2.394 35 H HN 0.269 nan 8.280 nan 0.000 0.633 36 E N 0.404 120.721 120.200 0.195 0.000 2.333 36 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 36 E C 0.574 177.285 176.600 0.186 0.000 1.007 36 E CA 0.997 57.545 56.400 0.247 0.000 0.845 36 E CB 0.171 29.972 29.700 0.168 0.000 0.766 36 E HN 0.411 nan 8.360 nan 0.000 0.507 37 D N -0.330 120.147 120.400 0.128 0.000 2.501 37 D HA 0.138 4.778 4.640 -0.000 0.000 0.226 37 D C -0.039 176.318 176.300 0.095 0.000 1.198 37 D CA 0.104 54.161 54.000 0.094 0.000 0.830 37 D CB 0.436 41.268 40.800 0.052 0.000 1.014 37 D HN 0.171 nan 8.370 nan 0.000 0.496 38 Q N -0.351 119.530 119.800 0.135 0.000 2.633 38 Q HA 0.588 4.927 4.340 -0.000 0.000 0.292 38 Q C -0.288 175.804 176.000 0.154 0.000 1.089 38 Q CA -1.052 54.819 55.803 0.114 0.000 0.811 38 Q CB 2.840 31.637 28.738 0.098 0.000 1.472 38 Q HN -0.001 nan 8.270 nan 0.000 0.464 42 Q N 1.943 121.605 119.800 -0.230 0.000 2.194 42 Q HA 0.577 4.917 4.340 -0.000 0.000 0.214 42 Q C 0.502 176.448 176.000 -0.089 0.000 0.838 42 Q CA 0.674 56.340 55.803 -0.227 0.000 0.972 42 Q CB 1.538 30.080 28.738 -0.327 0.000 1.131 42 Q HN 0.979 nan 8.270 nan 0.000 0.498 43 G N -0.288 108.497 108.800 -0.025 0.000 2.690 43 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 43 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 43 G C -2.105 172.900 174.900 0.174 0.000 1.399 43 G CA -0.478 44.662 45.100 0.067 0.000 0.890 43 G HN 0.079 nan 8.290 nan 0.000 0.485 44 F N 0.701 120.683 119.950 0.054 0.000 2.635 44 F HA 0.680 5.207 4.527 -0.000 0.000 0.314 44 F C -1.290 174.608 175.800 0.162 0.000 1.119 44 F CA -0.768 57.303 58.000 0.119 0.000 1.000 44 F CB 2.397 41.520 39.000 0.205 0.000 1.278 44 F HN 0.646 nan 8.300 nan 0.000 0.446 45 N N 3.317 121.690 118.700 -0.545 0.000 2.367 45 N HA 0.451 5.190 4.740 -0.000 0.000 0.278 45 N C -2.174 173.125 175.510 -0.352 0.000 1.117 45 N CA -0.522 52.371 53.050 -0.262 0.000 0.867 45 N CB 1.643 40.076 38.487 -0.091 0.000 1.649 45 N HN 0.841 nan 8.380 nan 0.000 0.479 46 H N 1.336 120.302 119.070 -0.174 0.000 3.094 46 H HA 0.313 4.869 4.556 -0.000 0.000 0.335 46 H C -1.952 173.425 175.328 0.082 0.000 1.254 46 H CA -0.486 55.554 56.048 -0.014 0.000 1.240 46 H CB 1.750 31.571 29.762 0.098 0.000 1.936 46 H HN 0.647 nan 8.280 nan 0.000 0.536 47 E N 3.383 123.354 120.200 -0.382 0.000 2.335 47 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 47 E C -1.789 174.550 176.600 -0.436 0.000 0.918 47 E CA -0.726 55.448 56.400 -0.375 0.000 0.765 47 E CB 2.815 32.428 29.700 -0.146 0.000 1.218 47 E HN 0.282 nan 8.360 nan 0.000 0.425 48 V N 5.267 124.933 119.914 -0.412 0.000 2.448 48 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 48 V C -0.092 175.857 176.094 -0.242 0.000 1.025 48 V CA -0.637 61.435 62.300 -0.381 0.000 0.859 48 V CB 1.522 33.065 31.823 -0.467 0.000 0.988 48 V HN 0.643 nan 8.190 nan 0.000 0.431 49 I N 4.138 124.594 120.570 -0.189 0.000 2.934 49 I HA 0.616 4.786 4.170 -0.000 0.000 0.306 49 I C -1.557 174.502 176.117 -0.096 0.000 1.110 49 I CA -1.082 60.142 61.300 -0.127 0.000 1.019 49 I CB 2.482 40.423 38.000 -0.099 0.000 1.227 49 I HN 0.473 nan 8.210 nan 0.000 0.434 50 I N 6.099 126.626 120.570 -0.072 0.000 2.328 50 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 50 I C -1.837 174.256 176.117 -0.041 0.000 1.012 50 I CA -1.577 59.693 61.300 -0.050 0.000 1.195 50 I CB 0.325 38.299 38.000 -0.042 0.000 1.350 50 I HN 0.448 nan 8.210 nan 0.000 0.464 64 V N 2.723 122.592 119.914 -0.075 0.000 2.407 64 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 64 V C 0.189 176.138 176.094 -0.242 0.000 1.018 64 V CA -0.729 61.484 62.300 -0.145 0.000 0.842 64 V CB 1.420 33.170 31.823 -0.121 0.000 0.996 64 V HN 0.632 nan 8.190 nan 0.000 0.426 65 H N 4.097 122.820 119.070 -0.579 0.000 2.562 65 H HA 0.433 4.989 4.556 -0.000 0.000 0.352 65 H C -0.516 174.401 175.328 -0.684 0.000 1.125 65 H CA -0.486 55.205 56.048 -0.595 0.000 1.379 65 H CB 1.634 30.939 29.762 -0.763 0.000 1.464 65 H HN 0.402 nan 8.280 nan 0.000 0.563 66 K N 2.700 123.033 120.400 -0.111 0.000 2.221 66 K HA 0.359 4.679 4.320 -0.000 0.000 0.243 66 K C -2.494 174.370 176.600 0.440 0.000 0.968 66 K CA -2.556 53.783 56.287 0.086 0.000 0.846 66 K CB 0.918 33.476 32.500 0.098 0.000 1.141 66 K HN 0.387 nan 8.250 nan 0.000 0.434 67 P HA 0.018 nan 4.420 nan 0.000 0.267 67 P C -0.369 177.186 177.300 0.426 0.000 1.200 67 P CA -0.233 63.182 63.100 0.525 0.000 0.772 67 P CB 0.422 32.352 31.700 0.384 0.000 0.855 68 V N 3.451 123.590 119.914 0.374 0.000 2.583 68 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 68 V C 0.292 176.434 176.094 0.079 0.000 1.051 68 V CA -0.029 62.342 62.300 0.118 0.000 1.010 68 V CB 1.265 33.140 31.823 0.086 0.000 0.988 68 V HN 0.207 nan 8.190 nan 0.000 0.478 69 V N 6.010 125.810 119.914 -0.190 0.000 2.380 69 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 69 V C -0.213 175.747 176.094 -0.224 0.000 1.015 69 V CA -0.513 61.589 62.300 -0.329 0.000 0.834 69 V CB 0.980 32.537 31.823 -0.443 0.000 1.009 69 V HN 0.803 nan 8.190 nan 0.000 0.428 70 I N 1.865 122.416 120.570 -0.032 0.000 3.204 70 I HA 0.963 5.133 4.170 -0.000 0.000 0.313 70 I C 0.103 176.228 176.117 0.014 0.000 1.082 70 I CA -0.103 61.237 61.300 0.068 0.000 1.033 70 I CB 2.104 40.226 38.000 0.204 0.000 1.304 70 I HN 0.423 nan 8.210 nan 0.000 0.536 71 T N 1.595 116.169 114.554 0.033 0.000 3.032 71 T HA 0.560 4.910 4.350 -0.000 0.000 0.312 71 T C -0.881 173.816 174.700 -0.006 0.000 1.078 71 T CA -0.916 61.203 62.100 0.032 0.000 1.028 71 T CB 1.415 70.314 68.868 0.053 0.000 1.091 71 T HN 0.870 nan 8.240 nan 0.000 0.457 72 K N 0.381 120.787 120.400 0.009 0.000 2.213 72 K HA 0.894 5.213 4.320 -0.000 0.000 0.254 72 K C -0.593 176.036 176.600 0.048 0.000 1.062 72 K CA -1.068 55.218 56.287 -0.002 0.000 0.884 72 K CB 0.835 33.353 32.500 0.030 0.000 1.437 72 K HN 0.352 nan 8.250 nan 0.000 0.464 73 V N -1.850 118.129 119.914 0.108 0.000 3.211 73 V HA 0.506 4.626 4.120 -0.000 0.000 0.319 73 V C -0.220 176.085 176.094 0.352 0.000 1.096 73 V CA -1.109 61.321 62.300 0.216 0.000 1.029 73 V CB 0.066 32.022 31.823 0.221 0.000 1.137 73 V HN 0.517 nan 8.190 nan 0.000 0.453 74 F N 2.634 122.635 119.950 0.084 0.000 2.563 74 F HA 0.518 5.045 4.527 -0.000 0.000 0.363 74 F C 0.501 176.359 175.800 0.096 0.000 1.123 74 F CA -0.287 57.761 58.000 0.080 0.000 1.307 74 F CB -0.288 38.765 39.000 0.088 0.000 1.115 74 F HN 1.014 nan 8.300 nan 0.000 0.592 75 D N 0.037 120.580 120.400 0.238 0.000 2.946 75 D HA 0.163 4.803 4.640 -0.000 0.000 0.337 75 D C 0.475 176.846 176.300 0.118 0.000 1.332 75 D CA -0.731 53.376 54.000 0.178 0.000 0.935 75 D CB 0.531 41.442 40.800 0.185 0.000 1.440 75 D HN 0.290 nan 8.370 nan 0.000 0.540 76 K N -0.271 120.191 120.400 0.102 0.000 2.097 76 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 76 K C 1.786 178.422 176.600 0.060 0.000 1.049 76 K CA 1.611 57.941 56.287 0.072 0.000 0.933 76 K CB -0.514 32.026 32.500 0.067 0.000 0.717 76 K HN 0.392 nan 8.250 nan 0.000 0.442 77 A N 0.731 123.594 122.820 0.072 0.000 1.930 77 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 77 A C 2.134 179.738 177.584 0.033 0.000 1.175 77 A CA 1.743 53.815 52.037 0.058 0.000 0.627 77 A CB -0.624 18.422 19.000 0.077 0.000 0.815 77 A HN 0.402 nan 8.150 nan 0.000 0.443 78 S N 0.623 116.337 115.700 0.023 0.000 2.381 78 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 78 S C -0.327 174.240 174.600 -0.054 0.000 1.052 78 S CA 2.136 60.315 58.200 -0.035 0.000 1.068 78 S CB -1.242 61.908 63.200 -0.083 0.000 0.918 78 S HN 0.545 nan 8.310 nan 0.000 0.448 79 P HA 0.058 nan 4.420 nan 0.000 0.225 79 P C 1.177 178.465 177.300 -0.020 0.000 1.156 79 P CA 0.683 63.762 63.100 -0.034 0.000 0.787 79 P CB -0.099 31.592 31.700 -0.015 0.000 0.802 80 L N -1.496 119.724 121.223 -0.004 0.000 2.044 80 L HA -0.084 4.255 4.340 -0.000 0.000 0.205 80 L C 2.336 179.210 176.870 0.005 0.000 1.075 80 L CA 1.185 56.029 54.840 0.006 0.000 0.747 80 L CB -1.087 40.984 42.059 0.021 0.000 0.903 80 L HN -0.063 nan 8.230 nan 0.000 0.435 81 L N -0.310 120.917 121.223 0.006 0.000 2.083 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 81 L C 2.503 179.359 176.870 -0.024 0.000 1.083 81 L CA 1.072 55.916 54.840 0.005 0.000 0.752 81 L CB -0.509 41.553 42.059 0.005 0.000 0.899 81 L HN 0.218 nan 8.230 nan 0.000 0.433 82 L N -0.400 120.799 121.223 -0.040 0.000 2.046 82 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 82 L C 2.913 179.763 176.870 -0.035 0.000 1.077 82 L CA 1.236 56.046 54.840 -0.050 0.000 0.747 82 L CB -0.795 41.227 42.059 -0.062 0.000 0.896 82 L HN 0.236 nan 8.230 nan 0.000 0.432 83 A N 0.086 122.892 122.820 -0.024 0.000 1.883 83 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 83 A C 2.560 180.137 177.584 -0.012 0.000 1.186 83 A CA 1.914 53.942 52.037 -0.016 0.000 0.624 83 A CB -0.882 18.112 19.000 -0.009 0.000 0.822 83 A HN 0.406 nan 8.150 nan 0.000 0.444 84 A N -0.148 122.670 122.820 -0.004 0.000 1.873 84 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 84 A C 2.276 179.854 177.584 -0.009 0.000 1.193 84 A CA 1.764 53.804 52.037 0.005 0.000 0.629 84 A CB -0.794 18.224 19.000 0.029 0.000 0.826 84 A HN 0.735 nan 8.150 nan 0.000 0.447 85 L N -0.077 121.130 121.223 -0.027 0.000 1.994 85 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 85 L C 2.790 179.637 176.870 -0.038 0.000 1.071 85 L CA 2.630 57.444 54.840 -0.044 0.000 0.745 85 L CB -0.728 41.292 42.059 -0.065 0.000 0.892 85 L HN 0.614 nan 8.230 nan 0.000 0.431 86 T N -3.184 111.349 114.554 -0.035 0.000 2.915 86 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 86 T C 1.861 176.546 174.700 -0.025 0.000 1.071 86 T CA 1.138 63.219 62.100 -0.031 0.000 1.132 86 T CB -0.606 68.245 68.868 -0.029 0.000 0.878 86 T HN 0.598 nan 8.240 nan 0.000 0.479 87 S N 0.794 116.482 115.700 -0.021 0.000 2.528 87 S HA 0.375 4.845 4.470 -0.000 0.000 0.219 87 S C 1.933 176.523 174.600 -0.018 0.000 0.985 87 S CA 0.376 58.566 58.200 -0.017 0.000 0.914 87 S CB -0.792 62.401 63.200 -0.011 0.000 0.776 87 S HN 1.200 nan 8.310 nan 0.000 0.526 88 G N 1.703 110.490 108.800 -0.021 0.000 2.198 88 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 88 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 88 G C -0.232 174.657 174.900 -0.017 0.000 1.025 88 G CA 0.372 45.458 45.100 -0.024 0.000 0.769 88 G HN 0.825 nan 8.290 nan 0.000 0.507 89 E N 0.338 120.534 120.200 -0.008 0.000 2.299 89 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 89 E C 1.010 177.614 176.600 0.006 0.000 1.043 89 E CA -0.734 55.666 56.400 -0.001 0.000 0.895 89 E CB 0.342 30.045 29.700 0.005 0.000 1.011 89 E HN 0.491 nan 8.360 nan 0.000 0.432 90 R N 5.153 125.652 120.500 -0.002 0.000 2.570 90 R HA 0.058 4.398 4.340 -0.000 0.000 0.277 90 R C -0.621 175.687 176.300 0.013 0.000 1.039 90 R CA -0.097 56.003 56.100 -0.000 0.000 1.065 90 R CB 0.347 30.639 30.300 -0.013 0.000 0.964 90 R HN 0.551 nan 8.270 nan 0.000 0.428 91 L N 5.435 126.673 121.223 0.025 0.000 2.264 91 L HA 0.183 4.522 4.340 -0.000 0.000 0.287 91 L C 1.441 178.307 176.870 -0.006 0.000 1.039 91 L CA -0.601 54.252 54.840 0.021 0.000 0.829 91 L CB 1.655 43.743 42.059 0.049 0.000 1.211 91 L HN 0.859 nan 8.230 nan 0.000 0.427 92 T N 1.271 115.818 114.554 -0.012 0.000 2.653 92 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 92 T C 0.749 175.426 174.700 -0.039 0.000 1.035 92 T CA 1.683 63.769 62.100 -0.022 0.000 1.154 92 T CB -0.049 68.807 68.868 -0.019 0.000 0.862 92 T HN 0.452 nan 8.240 nan 0.000 0.441 93 K N 0.550 120.920 120.400 -0.050 0.000 2.535 93 K HA 0.508 4.827 4.320 -0.000 0.000 0.250 93 K C -2.022 174.510 176.600 -0.113 0.000 0.948 93 K CA -0.525 55.714 56.287 -0.081 0.000 0.796 93 K CB 1.995 34.454 32.500 -0.069 0.000 1.216 93 K HN -0.133 nan 8.250 nan 0.000 0.432 94 V N 3.558 123.363 119.914 -0.183 0.000 2.448 94 V HA 0.431 4.550 4.120 -0.000 0.000 0.295 94 V C -0.821 175.133 176.094 -0.233 0.000 1.025 94 V CA -0.614 61.527 62.300 -0.266 0.000 0.859 94 V CB 1.413 32.919 31.823 -0.528 0.000 0.988 94 V HN 0.863 nan 8.190 nan 0.000 0.431 95 E N 5.146 125.238 120.200 -0.181 0.000 2.244 95 E HA 0.468 4.817 4.350 -0.000 0.000 0.260 95 E C -1.526 174.984 176.600 -0.150 0.000 0.884 95 E CA -0.691 55.621 56.400 -0.146 0.000 0.777 95 E CB 1.449 31.089 29.700 -0.101 0.000 1.197 95 E HN 0.507 nan 8.360 nan 0.000 0.416 96 I N 4.051 124.522 120.570 -0.164 0.000 2.315 96 I HA 0.205 4.374 4.170 -0.000 0.000 0.291 96 I C -0.093 175.852 176.117 -0.288 0.000 1.006 96 I CA -0.338 60.794 61.300 -0.280 0.000 1.265 96 I CB 1.324 39.103 38.000 -0.369 0.000 1.387 96 I HN 0.649 nan 8.210 nan 0.000 0.475 97 Q N 5.645 125.255 119.800 -0.316 0.000 2.333 97 Q HA 0.299 4.639 4.340 -0.000 0.000 0.265 97 Q C -1.535 174.358 176.000 -0.178 0.000 0.989 97 Q CA -0.613 55.056 55.803 -0.223 0.000 0.842 97 Q CB 1.931 30.441 28.738 -0.382 0.000 1.262 97 Q HN 0.419 nan 8.270 nan 0.000 0.451 98 W N 2.476 123.774 121.300 -0.003 0.000 2.390 98 W HA 0.402 5.062 4.660 -0.000 0.000 0.312 98 W C -0.506 176.070 176.519 0.096 0.000 1.123 98 W CA -0.264 57.083 57.345 0.004 0.000 1.202 98 W CB 0.527 29.843 29.460 -0.240 0.000 1.251 98 W HN 0.508 nan 8.180 nan 0.000 0.511 99 Y N 2.532 123.098 120.300 0.443 0.000 2.468 99 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 99 Y C 0.559 176.684 175.900 0.376 0.000 1.021 99 Y CA -1.352 57.006 58.100 0.431 0.000 1.079 99 Y CB 1.919 40.528 38.460 0.249 0.000 1.226 99 Y HN 0.423 nan 8.280 nan 0.000 0.460 100 R N -0.879 119.836 120.500 0.359 0.000 2.795 100 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 100 R C -1.579 174.766 176.300 0.074 0.000 1.041 100 R CA -1.033 55.109 56.100 0.070 0.000 0.927 100 R CB 1.199 31.275 30.300 -0.373 0.000 1.235 100 R HN 0.470 nan 8.270 nan 0.000 0.463 101 T N 1.940 116.503 114.554 0.014 0.000 2.749 101 T HA 0.173 4.523 4.350 -0.000 0.000 0.295 101 T C 0.447 175.141 174.700 -0.010 0.000 0.936 101 T CA -0.257 61.858 62.100 0.025 0.000 1.060 101 T CB 0.898 69.778 68.868 0.019 0.000 0.904 101 T HN 0.643 nan 8.240 nan 0.000 0.500 102 S N 2.802 118.513 115.700 0.017 0.000 2.617 102 S HA 0.384 4.854 4.470 -0.000 0.000 0.255 102 S C 1.916 176.515 174.600 -0.002 0.000 1.318 102 S CA -0.337 57.867 58.200 0.006 0.000 0.978 102 S CB 0.321 63.542 63.200 0.035 0.000 0.961 102 S HN 0.746 nan 8.310 nan 0.000 0.582 103 A N 0.569 123.389 122.820 -0.001 0.000 1.972 103 A HA 0.220 4.539 4.320 -0.000 0.000 0.219 103 A C 2.122 179.710 177.584 0.008 0.000 1.169 103 A CA 1.504 53.541 52.037 0.000 0.000 0.635 103 A CB -1.452 17.549 19.000 0.002 0.000 0.810 103 A HN 1.391 nan 8.150 nan 0.000 0.446 104 A N -1.715 121.114 122.820 0.015 0.000 2.302 104 A HA 0.443 4.763 4.320 -0.000 0.000 0.219 104 A C 1.573 179.170 177.584 0.021 0.000 1.243 104 A CA 0.995 53.043 52.037 0.018 0.000 0.856 104 A CB -1.019 17.994 19.000 0.022 0.000 0.893 104 A HN 1.857 nan 8.150 nan 0.000 0.491 105 G N -1.389 107.424 108.800 0.022 0.000 2.136 105 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.242 105 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.242 105 G C 0.208 175.130 174.900 0.036 0.000 0.989 105 G CA 0.411 45.526 45.100 0.025 0.000 0.682 105 G HN 0.692 nan 8.290 nan 0.000 0.522 106 T N 1.184 115.765 114.554 0.046 0.000 2.863 106 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 106 T C -0.182 174.572 174.700 0.091 0.000 1.009 106 T CA -0.663 61.475 62.100 0.063 0.000 0.989 106 T CB 1.890 70.794 68.868 0.061 0.000 1.004 106 T HN 0.183 nan 8.240 nan 0.000 0.455 107 Q N 2.857 122.729 119.800 0.119 0.000 2.311 107 Q HA 0.208 4.548 4.340 -0.000 0.000 0.272 107 Q C 0.234 176.384 176.000 0.251 0.000 1.012 107 Q CA 0.296 56.212 55.803 0.187 0.000 0.891 107 Q CB 0.613 29.471 28.738 0.200 0.000 1.201 107 Q HN 0.812 nan 8.270 nan 0.000 0.391 108 E N 0.779 121.149 120.200 0.285 0.000 2.340 108 E HA 0.285 4.635 4.350 -0.000 0.000 0.273 108 E C -0.987 175.748 176.600 0.225 0.000 0.891 108 E CA -0.831 55.726 56.400 0.261 0.000 0.757 108 E CB 1.442 31.231 29.700 0.149 0.000 1.231 108 E HN 0.620 nan 8.360 nan 0.000 0.439 109 H N 2.629 121.612 119.070 -0.146 0.000 2.878 109 H HA 0.058 4.614 4.556 -0.000 0.000 0.290 109 H C -0.675 174.578 175.328 -0.125 0.000 1.065 109 H CA -0.154 55.563 56.048 -0.550 0.000 1.477 109 H CB 0.473 29.850 29.762 -0.642 0.000 1.484 109 H HN 0.796 nan 8.280 nan 0.000 0.504 110 Y N 3.899 124.015 120.300 -0.306 0.000 2.432 110 Y HA 0.268 4.818 4.550 -0.000 0.000 0.252 110 Y C -1.252 174.399 175.900 -0.414 0.000 1.097 110 Y CA -0.723 57.173 58.100 -0.339 0.000 1.250 110 Y CB 0.511 38.851 38.460 -0.200 0.000 1.245 110 Y HN 0.426 nan 8.280 nan 0.000 0.522 111 Y N 1.053 120.715 120.300 -1.062 0.000 2.562 111 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 111 Y C -1.231 174.626 175.900 -0.072 0.000 1.045 111 Y CA -1.050 56.579 58.100 -0.786 0.000 1.028 111 Y CB 2.400 40.110 38.460 -1.251 0.000 1.297 111 Y HN -0.010 nan 8.280 nan 0.000 0.463 112 T N 2.846 117.266 114.554 -0.223 0.000 2.916 112 T HA 0.475 4.824 4.350 -0.000 0.000 0.298 112 T C -1.162 173.541 174.700 0.004 0.000 1.031 112 T CA -0.751 61.413 62.100 0.107 0.000 0.993 112 T CB 1.573 70.469 68.868 0.047 0.000 1.045 112 T HN 0.538 nan 8.240 nan 0.000 0.454 113 T N 2.387 117.091 114.554 0.251 0.000 2.807 113 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 113 T C -0.741 173.918 174.700 -0.070 0.000 0.993 113 T CA -0.554 61.620 62.100 0.125 0.000 0.970 113 T CB 1.288 70.400 68.868 0.406 0.000 0.950 113 T HN 0.388 nan 8.240 nan 0.000 0.441 114 V N 4.538 124.316 119.914 -0.226 0.000 2.668 114 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 114 V C -0.680 175.218 176.094 -0.326 0.000 1.071 114 V CA -0.893 61.267 62.300 -0.233 0.000 0.894 114 V CB 1.832 33.546 31.823 -0.182 0.000 1.008 114 V HN 0.729 nan 8.190 nan 0.000 0.425 115 L N 4.357 125.395 121.223 -0.309 0.000 2.307 115 L HA 0.641 4.981 4.340 -0.000 0.000 0.282 115 L C 0.108 176.869 176.870 -0.182 0.000 1.051 115 L CA -0.526 54.125 54.840 -0.316 0.000 0.804 115 L CB 1.243 43.117 42.059 -0.309 0.000 1.197 115 L HN 0.602 nan 8.230 nan 0.000 0.431 116 E N 1.854 121.982 120.200 -0.120 0.000 2.191 116 E HA 0.204 4.554 4.350 -0.000 0.000 0.274 116 E C -1.025 175.572 176.600 -0.006 0.000 0.948 116 E CA -0.826 55.539 56.400 -0.058 0.000 0.802 116 E CB 1.430 31.100 29.700 -0.050 0.000 1.137 116 E HN 0.494 nan 8.360 nan 0.000 0.397 117 D N 0.549 120.941 120.400 -0.013 0.000 2.697 117 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 117 D C -0.397 175.909 176.300 0.009 0.000 1.167 117 D CA 1.118 55.114 54.000 -0.007 0.000 0.656 117 D CB -1.268 39.523 40.800 -0.016 0.000 1.025 117 D HN 0.575 nan 8.370 nan 0.000 0.419 118 A N -0.054 122.786 122.820 0.032 0.000 2.287 118 A HA 0.755 5.075 4.320 -0.000 0.000 0.273 118 A C 0.448 178.082 177.584 0.083 0.000 1.091 118 A CA -0.248 51.843 52.037 0.090 0.000 0.817 118 A CB 0.886 19.944 19.000 0.095 0.000 1.069 118 A HN 0.305 nan 8.150 nan 0.000 0.492 119 I N 0.530 121.166 120.570 0.110 0.000 2.610 119 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 119 I C -0.849 175.320 176.117 0.087 0.000 1.163 119 I CA -0.193 61.144 61.300 0.062 0.000 1.044 119 I CB 1.964 39.938 38.000 -0.044 0.000 1.251 119 I HN 0.495 nan 8.210 nan 0.000 0.424 120 I N 6.481 127.085 120.570 0.056 0.000 2.505 120 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 120 I C 1.266 177.329 176.117 -0.089 0.000 1.104 120 I CA -0.033 61.215 61.300 -0.086 0.000 1.387 120 I CB 0.782 38.703 38.000 -0.131 0.000 1.404 120 I HN 0.494 nan 8.210 nan 0.000 0.528 121 V N 1.263 121.120 119.914 -0.094 0.000 3.565 121 V HA 0.285 4.405 4.120 -0.000 0.000 0.260 121 V C -0.210 175.807 176.094 -0.129 0.000 1.231 121 V CA 0.336 62.585 62.300 -0.084 0.000 1.100 121 V CB -0.621 31.172 31.823 -0.050 0.000 0.807 121 V HN 0.828 nan 8.190 nan 0.000 0.454 122 D N -0.655 119.641 120.400 -0.174 0.000 2.706 122 D HA 0.673 5.313 4.640 -0.000 0.000 0.227 122 D C -1.218 174.973 176.300 -0.182 0.000 1.233 122 D CA -0.305 53.543 54.000 -0.253 0.000 0.768 122 D CB 1.952 42.456 40.800 -0.493 0.000 1.490 122 D HN 0.109 nan 8.370 nan 0.000 0.458 123 I N 0.532 121.025 120.570 -0.128 0.000 2.647 123 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 123 I C -0.939 175.166 176.117 -0.020 0.000 1.078 123 I CA -0.872 60.402 61.300 -0.044 0.000 1.048 123 I CB 2.324 40.285 38.000 -0.065 0.000 1.239 123 I HN 0.213 nan 8.210 nan 0.000 0.421 124 K N 4.268 124.706 120.400 0.063 0.000 2.471 124 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 124 K C -1.747 174.983 176.600 0.217 0.000 0.938 124 K CA -0.588 55.764 56.287 0.108 0.000 0.796 124 K CB 1.697 34.257 32.500 0.101 0.000 1.161 124 K HN 0.432 nan 8.250 nan 0.000 0.425 125 D N 3.940 124.452 120.400 0.186 0.000 2.256 125 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 125 D C -0.913 175.635 176.300 0.412 0.000 1.062 125 D CA 0.194 54.317 54.000 0.206 0.000 0.832 125 D CB 0.969 41.766 40.800 -0.006 0.000 1.135 125 D HN 0.511 nan 8.370 nan 0.000 0.484 139 T N -0.651 113.864 114.554 -0.065 0.000 3.051 139 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 139 T C 0.276 174.975 174.700 -0.003 0.000 1.085 139 T CA 0.820 62.891 62.100 -0.049 0.000 1.109 139 T CB -0.169 68.628 68.868 -0.118 0.000 0.921 139 T HN 0.574 nan 8.240 nan 0.000 0.488 140 H N 1.106 120.058 119.070 -0.198 0.000 2.597 140 H HA 0.542 5.098 4.556 -0.000 0.000 0.303 140 H C -0.468 174.670 175.328 -0.317 0.000 1.057 140 H CA -0.850 54.899 56.048 -0.499 0.000 1.261 140 H CB 1.066 30.268 29.762 -0.933 0.000 1.397 140 H HN 0.194 nan 8.280 nan 0.000 0.461 141 L N 2.010 123.142 121.223 -0.151 0.000 2.260 141 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 141 L C -0.253 176.605 176.870 -0.020 0.000 1.015 141 L CA -0.812 53.901 54.840 -0.212 0.000 0.826 141 L CB 2.238 43.824 42.059 -0.788 0.000 1.373 141 L HN 0.683 nan 8.230 nan 0.000 0.450 142 E N 0.804 120.961 120.200 -0.071 0.000 2.883 142 E HA 0.121 4.471 4.350 -0.000 0.000 0.355 142 E C -2.044 174.632 176.600 0.127 0.000 0.939 142 E CA -0.622 55.828 56.400 0.085 0.000 0.783 142 E CB 1.152 30.865 29.700 0.022 0.000 1.361 142 E HN 0.468 nan 8.360 nan 0.000 0.413 143 D N 2.648 123.190 120.400 0.235 0.000 2.255 143 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 143 D C -0.355 176.001 176.300 0.094 0.000 1.078 143 D CA -0.211 53.877 54.000 0.147 0.000 0.896 143 D CB 1.949 42.866 40.800 0.195 0.000 1.194 143 D HN 0.142 nan 8.370 nan 0.000 0.429 144 V N 2.565 122.463 119.914 -0.026 0.000 2.656 144 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 144 V C -0.391 175.500 176.094 -0.337 0.000 1.051 144 V CA -0.806 61.410 62.300 -0.140 0.000 0.893 144 V CB 1.955 33.608 31.823 -0.283 0.000 0.999 144 V HN 0.518 nan 8.190 nan 0.000 0.426 145 H N 4.383 123.179 119.070 -0.457 0.000 2.539 145 H HA 0.521 5.077 4.556 -0.000 0.000 0.332 145 H C -1.432 173.656 175.328 -0.401 0.000 1.031 145 H CA -0.356 55.510 56.048 -0.304 0.000 1.206 145 H CB 1.534 31.229 29.762 -0.112 0.000 1.446 145 H HN 0.484 nan 8.280 nan 0.000 0.496 146 F N 1.413 121.454 119.950 0.152 0.000 2.469 146 F HA 0.259 4.786 4.527 -0.000 0.000 0.332 146 F C 1.111 177.001 175.800 0.150 0.000 1.103 146 F CA -0.904 57.171 58.000 0.125 0.000 0.979 146 F CB 1.768 40.842 39.000 0.124 0.000 1.137 146 F HN 0.414 nan 8.300 nan 0.000 0.463 147 T N -0.493 114.150 114.554 0.147 0.000 2.884 147 T HA 0.788 5.138 4.350 -0.000 0.000 0.277 147 T C -1.094 173.538 174.700 -0.114 0.000 0.976 147 T CA -0.503 61.455 62.100 -0.237 0.000 0.956 147 T CB 1.695 70.133 68.868 -0.717 0.000 1.113 147 T HN 0.680 nan 8.240 nan 0.000 0.554 148 Y N -2.962 117.157 120.300 -0.301 0.000 2.732 148 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 148 Y C 0.719 176.519 175.900 -0.166 0.000 1.203 148 Y CA -1.349 56.663 58.100 -0.146 0.000 1.092 148 Y CB 0.932 39.380 38.460 -0.019 0.000 1.345 148 Y HN 0.713 nan 8.280 nan 0.000 0.458 149 R N 1.270 121.848 120.500 0.129 0.000 2.173 149 R HA 0.321 4.661 4.340 -0.000 0.000 0.208 149 R C -0.421 176.015 176.300 0.226 0.000 1.035 149 R CA 0.932 57.079 56.100 0.078 0.000 1.004 149 R CB 0.336 30.647 30.300 0.018 0.000 0.917 149 R HN 0.757 nan 8.270 nan 0.000 0.462 150 K N 0.215 120.804 120.400 0.315 0.000 2.562 150 K HA 0.299 4.619 4.320 -0.000 0.000 0.267 150 K C -2.055 174.466 176.600 -0.131 0.000 0.938 150 K CA -0.727 55.638 56.287 0.131 0.000 0.840 150 K CB 1.791 34.303 32.500 0.021 0.000 1.390 150 K HN 0.080 nan 8.250 nan 0.000 0.428 151 I N 1.706 122.093 120.570 -0.304 0.000 2.582 151 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 151 I C -1.463 174.178 176.117 -0.793 0.000 1.066 151 I CA -0.209 60.670 61.300 -0.702 0.000 1.053 151 I CB 2.441 39.888 38.000 -0.922 0.000 1.241 151 I HN 0.581 nan 8.210 nan 0.000 0.421 152 T N 6.448 120.559 114.554 -0.739 0.000 2.824 152 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 152 T C -1.344 173.023 174.700 -0.556 0.000 0.993 152 T CA -0.304 61.480 62.100 -0.525 0.000 0.967 152 T CB 0.884 69.602 68.868 -0.251 0.000 0.960 152 T HN 0.410 nan 8.240 nan 0.000 0.441 153 W N 2.086 123.345 121.300 -0.069 0.000 2.475 153 W HA 0.518 5.178 4.660 -0.000 0.000 0.317 153 W C -0.390 175.935 176.519 -0.322 0.000 1.046 153 W CA -0.737 56.492 57.345 -0.193 0.000 1.215 153 W CB 1.661 31.091 29.460 -0.051 0.000 1.335 153 W HN 0.439 nan 8.180 nan 0.000 0.471 154 T N 1.343 115.653 114.554 -0.406 0.000 2.928 154 T HA 0.140 4.490 4.350 -0.000 0.000 0.296 154 T C -1.034 173.315 174.700 -0.586 0.000 1.000 154 T CA -0.560 61.334 62.100 -0.345 0.000 0.989 154 T CB 1.572 70.306 68.868 -0.223 0.000 1.005 154 T HN 0.305 nan 8.240 nan 0.000 0.442 155 H N 2.366 121.226 119.070 -0.350 0.000 2.604 155 H HA 0.293 4.849 4.556 -0.000 0.000 0.306 155 H C 0.980 176.218 175.328 -0.151 0.000 1.075 155 H CA -0.429 55.511 56.048 -0.180 0.000 1.357 155 H CB 0.830 30.612 29.762 0.033 0.000 1.426 155 H HN 0.448 nan 8.280 nan 0.000 0.470 156 E N 3.553 123.638 120.200 -0.191 0.000 2.299 156 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 156 E C 1.533 178.147 176.600 0.024 0.000 0.998 156 E CA 0.555 56.859 56.400 -0.159 0.000 0.851 156 E CB 0.438 29.869 29.700 -0.448 0.000 0.795 156 E HN 0.511 nan 8.360 nan 0.000 0.492 157 V N -0.032 120.020 119.914 0.230 0.000 2.795 157 V HA 0.022 4.142 4.120 -0.000 0.000 0.243 157 V C 1.951 178.141 176.094 0.161 0.000 1.069 157 V CA 0.969 63.389 62.300 0.200 0.000 1.089 157 V CB 0.119 32.074 31.823 0.219 0.000 0.756 157 V HN 0.082 nan 8.190 nan 0.000 0.471 158 S N -0.184 115.618 115.700 0.171 0.000 2.524 158 S HA 0.306 4.776 4.470 -0.000 0.000 0.216 158 S C 1.605 176.168 174.600 -0.062 0.000 0.987 158 S CA 0.826 58.958 58.200 -0.113 0.000 0.909 158 S CB 0.595 63.508 63.200 -0.478 0.000 0.781 158 S HN 0.903 nan 8.310 nan 0.000 0.521 159 G N 2.488 111.304 108.800 0.027 0.000 2.132 159 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.234 159 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.234 159 G C 0.191 175.092 174.900 0.001 0.000 0.989 159 G CA 0.295 45.403 45.100 0.013 0.000 0.676 159 G HN 0.663 nan 8.290 nan 0.000 0.522 160 T N -0.995 113.564 114.554 0.007 0.000 2.909 160 T HA 0.792 5.142 4.350 -0.000 0.000 0.289 160 T C 0.297 175.012 174.700 0.025 0.000 1.005 160 T CA 0.508 62.615 62.100 0.012 0.000 1.084 160 T CB 2.184 71.056 68.868 0.006 0.000 0.975 160 T HN 1.706 nan 8.240 nan 0.000 0.509 161 S N 0.023 115.740 115.700 0.027 0.000 2.625 161 S HA 0.932 5.402 4.470 -0.000 0.000 0.271 161 S C -0.506 174.149 174.600 0.092 0.000 1.161 161 S CA -0.596 57.627 58.200 0.038 0.000 0.820 161 S CB 1.608 64.812 63.200 0.006 0.000 1.137 161 S HN 1.649 nan 8.310 nan 0.000 0.470 162 G N -0.051 108.848 108.800 0.165 0.000 2.616 162 G HA2 0.638 4.598 3.960 -0.000 0.000 0.294 162 G HA3 0.638 4.598 3.960 -0.000 0.000 0.294 162 G C -1.093 174.037 174.900 0.385 0.000 1.489 162 G CA -0.036 45.222 45.100 0.264 0.000 0.836 162 G HN 1.773 nan 8.290 nan 0.000 0.527 163 S N -0.266 115.628 115.700 0.323 0.000 2.596 163 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 163 S C -1.616 173.134 174.600 0.250 0.000 1.155 163 S CA -0.733 57.554 58.200 0.146 0.000 0.827 163 S CB 2.832 66.048 63.200 0.027 0.000 1.130 163 S HN 1.031 nan 8.310 nan 0.000 0.467 164 D N -0.557 119.932 120.400 0.149 0.000 2.685 164 D HA 0.388 5.028 4.640 -0.000 0.000 0.236 164 D C -2.327 174.058 176.300 0.142 0.000 1.233 164 D CA -0.142 54.002 54.000 0.239 0.000 0.760 164 D CB 2.005 43.088 40.800 0.472 0.000 1.410 164 D HN 0.629 nan 8.370 nan 0.000 0.439 165 D N 1.442 121.911 120.400 0.116 0.000 2.312 165 D HA 0.160 4.800 4.640 -0.000 0.000 0.252 165 D C -0.364 175.905 176.300 -0.052 0.000 1.150 165 D CA -0.459 53.584 54.000 0.072 0.000 0.870 165 D CB 0.498 41.349 40.800 0.086 0.000 1.153 165 D HN 0.272 nan 8.370 nan 0.000 0.457 166 W N 6.112 127.212 121.300 -0.333 0.000 2.377 166 W HA 0.046 4.706 4.660 -0.000 0.000 0.341 166 W C -0.484 175.925 176.519 -0.184 0.000 1.240 166 W CA 0.079 57.116 57.345 -0.514 0.000 1.311 166 W CB 0.315 29.518 29.460 -0.429 0.000 1.175 166 W HN 0.459 nan 8.180 nan 0.000 0.571 167 R N 4.289 124.587 120.500 -0.336 0.000 2.744 167 R HA 0.429 4.769 4.340 -0.000 0.000 0.279 167 R C -0.358 175.840 176.300 -0.170 0.000 0.977 167 R CA -0.190 55.887 56.100 -0.039 0.000 0.906 167 R CB 1.606 31.919 30.300 0.022 0.000 1.197 167 R HN 0.782 nan 8.270 nan 0.000 0.463 168 S N 0.000 115.778 115.700 0.130 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.303 58.200 0.171 0.000 1.107 168 S CB 0.000 63.217 63.200 0.027 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517