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 2p9u_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.709 174.700 0.015 0.000 1.109 2 T CA 0.000 62.106 62.100 0.009 0.000 1.349 2 T CB 0.000 68.875 68.868 0.011 0.000 0.612 3 A N 1.402 124.228 122.820 0.011 0.000 1.861 3 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 3 A C 2.211 179.810 177.584 0.024 0.000 1.199 3 A CA 1.631 53.677 52.037 0.015 0.000 0.613 3 A CB -1.029 17.977 19.000 0.010 0.000 0.846 3 A HN 0.481 nan 8.150 nan 0.000 0.446 4 T N -0.447 114.117 114.554 0.017 0.000 3.155 4 T HA -0.005 4.345 4.350 -0.000 0.000 0.264 4 T C 1.565 176.303 174.700 0.062 0.000 1.160 4 T CA 1.058 63.173 62.100 0.026 0.000 1.075 4 T CB -0.662 68.201 68.868 -0.009 0.000 0.921 4 T HN 0.256 nan 8.240 nan 0.000 0.533 5 L N 1.398 122.660 121.223 0.066 0.000 1.973 5 L HA 0.156 4.495 4.340 -0.000 0.000 0.208 5 L C 2.593 179.547 176.870 0.138 0.000 1.073 5 L CA 1.677 56.588 54.840 0.118 0.000 0.746 5 L CB -0.654 41.454 42.059 0.083 0.000 0.891 5 L HN 0.035 nan 8.230 nan 0.000 0.433 6 R N -0.199 120.352 120.500 0.085 0.000 2.119 6 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 6 R C -0.201 176.143 176.300 0.073 0.000 1.146 6 R CA 2.281 58.421 56.100 0.066 0.000 0.962 6 R CB -1.809 28.518 30.300 0.045 0.000 0.863 6 R HN 0.358 nan 8.270 nan 0.000 0.442 7 P HA -0.112 nan 4.420 nan 0.000 0.217 7 P C 0.968 178.345 177.300 0.130 0.000 1.151 7 P CA 0.875 64.027 63.100 0.087 0.000 0.828 7 P CB -0.308 31.439 31.700 0.079 0.000 0.788 8 Y N 0.875 121.185 120.300 0.018 0.000 2.089 8 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 8 Y C 2.014 177.928 175.900 0.023 0.000 1.139 8 Y CA 1.482 59.595 58.100 0.021 0.000 1.123 8 Y CB -1.244 37.230 38.460 0.023 0.000 0.980 8 Y HN -0.233 nan 8.280 nan 0.000 0.493 9 L N -0.960 120.213 121.223 -0.085 0.000 2.012 9 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 9 L C 2.544 179.343 176.870 -0.118 0.000 1.073 9 L CA 1.637 56.366 54.840 -0.185 0.000 0.748 9 L CB -1.050 40.976 42.059 -0.055 0.000 0.891 9 L HN 0.147 nan 8.230 nan 0.000 0.431 10 S N 0.066 115.742 115.700 -0.040 0.000 2.365 10 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 10 S C 2.190 176.769 174.600 -0.034 0.000 1.039 10 S CA 1.527 59.714 58.200 -0.022 0.000 1.033 10 S CB -0.359 62.845 63.200 0.006 0.000 0.887 10 S HN 0.530 nan 8.310 nan 0.000 0.447 11 A N 0.736 123.537 122.820 -0.032 0.000 1.902 11 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 11 A C 2.352 179.896 177.584 -0.068 0.000 1.181 11 A CA 1.451 53.472 52.037 -0.026 0.000 0.623 11 A CB -0.864 18.145 19.000 0.015 0.000 0.818 11 A HN 0.343 nan 8.150 nan 0.000 0.443 12 V N 0.145 119.967 119.914 -0.153 0.000 2.261 12 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 12 V C 2.686 178.717 176.094 -0.105 0.000 1.047 12 V CA 2.338 64.534 62.300 -0.174 0.000 1.015 12 V CB -0.745 30.885 31.823 -0.322 0.000 0.642 12 V HN 0.683 nan 8.190 nan 0.000 0.446 13 R N 0.055 120.500 120.500 -0.091 0.000 2.091 13 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 13 R C 2.260 178.541 176.300 -0.032 0.000 1.136 13 R CA 1.888 57.957 56.100 -0.052 0.000 0.959 13 R CB -0.461 29.819 30.300 -0.033 0.000 0.856 13 R HN 0.500 nan 8.270 nan 0.000 0.437 14 A N -0.003 122.800 122.820 -0.028 0.000 1.902 14 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 14 A C 2.170 179.744 177.584 -0.016 0.000 1.181 14 A CA 2.039 54.067 52.037 -0.015 0.000 0.623 14 A CB -0.875 18.119 19.000 -0.010 0.000 0.818 14 A HN 0.485 nan 8.150 nan 0.000 0.443 15 T N 0.513 115.053 114.554 -0.024 0.000 2.833 15 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 15 T C 1.742 176.427 174.700 -0.023 0.000 1.054 15 T CA 1.412 63.499 62.100 -0.021 0.000 1.135 15 T CB -0.358 68.496 68.868 -0.023 0.000 0.869 15 T HN 0.360 nan 8.240 nan 0.000 0.466 16 L N 0.595 121.799 121.223 -0.032 0.000 2.141 16 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 16 L C 3.038 179.900 176.870 -0.013 0.000 1.094 16 L CA 1.044 55.865 54.840 -0.031 0.000 0.763 16 L CB -0.515 41.516 42.059 -0.046 0.000 0.908 16 L HN 0.235 nan 8.230 nan 0.000 0.437 17 Q N -0.170 119.627 119.800 -0.006 0.000 2.020 17 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 17 Q C 2.452 178.454 176.000 0.004 0.000 0.982 17 Q CA 1.916 57.723 55.803 0.007 0.000 0.838 17 Q CB -0.254 28.488 28.738 0.007 0.000 0.899 17 Q HN 0.574 nan 8.270 nan 0.000 0.423 18 A N 1.045 123.863 122.820 -0.003 0.000 1.877 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 18 A C 2.310 179.891 177.584 -0.006 0.000 1.186 18 A CA 1.960 53.995 52.037 -0.004 0.000 0.620 18 A CB -0.759 18.237 19.000 -0.006 0.000 0.822 18 A HN 0.412 nan 8.150 nan 0.000 0.443 19 A N -0.408 122.406 122.820 -0.009 0.000 1.898 19 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 19 A C 1.517 179.097 177.584 -0.008 0.000 1.181 19 A CA 0.977 53.006 52.037 -0.012 0.000 0.620 19 A CB -0.553 18.438 19.000 -0.016 0.000 0.819 19 A HN 0.439 nan 8.150 nan 0.000 0.442 20 L N 0.617 121.839 121.223 -0.002 0.000 2.803 20 L HA 0.031 4.371 4.340 -0.000 0.000 0.241 20 L C -0.679 176.197 176.870 0.010 0.000 1.404 20 L CA -0.502 54.342 54.840 0.007 0.000 1.211 20 L CB -0.734 41.334 42.059 0.015 0.000 1.585 20 L HN 0.313 nan 8.230 nan 0.000 0.430 21 C N 1.578 120.878 119.300 -0.000 0.000 2.439 21 C HA 0.463 4.922 4.460 -0.000 0.000 0.298 21 C C 0.487 175.469 174.990 -0.014 0.000 1.094 21 C CA -0.797 58.219 59.018 -0.002 0.000 1.609 21 C CB -0.637 27.101 27.740 -0.003 0.000 1.723 21 C HN 0.407 nan 8.230 nan 0.000 0.423 22 L N 2.361 123.574 121.223 -0.018 0.000 2.304 22 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 22 L C -0.033 176.808 176.870 -0.047 0.000 1.010 22 L CA -0.498 54.320 54.840 -0.036 0.000 0.813 22 L CB 1.427 43.460 42.059 -0.044 0.000 1.315 22 L HN 0.574 nan 8.230 nan 0.000 0.445 23 E N -0.395 119.771 120.200 -0.057 0.000 2.430 23 E HA 0.257 4.607 4.350 -0.000 0.000 0.279 23 E C -1.500 175.051 176.600 -0.082 0.000 1.003 23 E CA -0.956 55.407 56.400 -0.061 0.000 0.801 23 E CB 1.585 31.281 29.700 -0.006 0.000 1.313 23 E HN 0.447 nan 8.360 nan 0.000 0.459 24 N N 1.295 119.920 118.700 -0.124 0.000 2.497 24 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 24 N C -1.664 173.872 175.510 0.044 0.000 1.171 24 N CA 0.206 53.164 53.050 -0.154 0.000 0.948 24 N CB 0.347 38.723 38.487 -0.185 0.000 1.069 24 N HN 0.496 nan 8.380 nan 0.000 0.460 25 F N 2.138 122.035 119.950 -0.088 0.000 2.579 25 F HA 0.288 4.815 4.527 -0.000 0.000 0.325 25 F C -0.286 175.523 175.800 0.014 0.000 1.162 25 F CA -0.587 57.396 58.000 -0.029 0.000 0.946 25 F CB 1.054 40.038 39.000 -0.026 0.000 1.211 25 F HN 0.234 nan 8.300 nan 0.000 0.447 26 S N 2.883 118.412 115.700 -0.286 0.000 2.565 26 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 26 S C 0.006 174.532 174.600 -0.123 0.000 1.326 26 S CA -0.506 57.614 58.200 -0.133 0.000 1.045 26 S CB 1.340 64.447 63.200 -0.154 0.000 0.918 26 S HN 0.692 nan 8.310 nan 0.000 0.505 27 S N 1.266 117.009 115.700 0.072 0.000 2.546 27 S HA -0.006 4.464 4.470 -0.000 0.000 0.290 27 S C 1.077 175.714 174.600 0.062 0.000 1.290 27 S CA -0.138 58.145 58.200 0.138 0.000 1.069 27 S CB 0.255 63.548 63.200 0.156 0.000 0.846 27 S HN 0.716 nan 8.310 nan 0.000 0.495 28 Q N 3.012 122.892 119.800 0.133 0.000 2.398 28 Q HA 0.031 4.370 4.340 -0.000 0.000 0.204 28 Q C 1.635 177.666 176.000 0.052 0.000 0.932 28 Q CA 0.635 56.486 55.803 0.081 0.000 0.916 28 Q CB 0.165 28.994 28.738 0.153 0.000 1.024 28 Q HN 0.685 nan 8.270 nan 0.000 0.504 29 V N -0.385 119.566 119.914 0.061 0.000 2.575 29 V HA 0.027 4.147 4.120 -0.000 0.000 0.242 29 V C 0.731 176.817 176.094 -0.014 0.000 1.045 29 V CA 0.599 62.917 62.300 0.029 0.000 1.065 29 V CB 0.760 32.609 31.823 0.044 0.000 0.717 29 V HN -0.047 nan 8.190 nan 0.000 0.467 30 V N 1.284 121.183 119.914 -0.026 0.000 2.384 30 V HA 0.302 4.421 4.120 -0.000 0.000 0.287 30 V C 0.080 176.079 176.094 -0.158 0.000 1.020 30 V CA -0.857 61.350 62.300 -0.154 0.000 0.850 30 V CB 1.437 33.077 31.823 -0.304 0.000 0.987 30 V HN 0.469 nan 8.190 nan 0.000 0.436 31 E N 5.076 125.180 120.200 -0.160 0.000 2.652 31 E HA -0.008 4.342 4.350 -0.000 0.000 0.255 31 E C 0.552 177.108 176.600 -0.073 0.000 0.952 31 E CA 0.184 56.526 56.400 -0.098 0.000 0.947 31 E CB 0.127 29.777 29.700 -0.084 0.000 0.912 31 E HN 0.570 nan 8.360 nan 0.000 0.489 32 R N 1.919 122.423 120.500 0.007 0.000 3.758 32 R HA -0.228 4.112 4.340 -0.000 0.000 0.299 32 R C -0.553 175.876 176.300 0.214 0.000 1.182 32 R CA 0.924 57.071 56.100 0.078 0.000 0.809 32 R CB -2.188 28.153 30.300 0.068 0.000 1.249 32 R HN 0.666 nan 8.270 nan 0.000 0.497 33 H N -0.198 118.878 119.070 0.010 0.000 2.567 33 H HA 0.355 4.911 4.556 -0.000 0.000 0.345 33 H C 0.074 175.429 175.328 0.046 0.000 1.169 33 H CA -0.989 55.074 56.048 0.024 0.000 1.227 33 H CB 1.603 31.382 29.762 0.028 0.000 1.607 33 H HN -0.027 nan 8.280 nan 0.000 0.534 34 N N 2.367 121.149 118.700 0.136 0.000 2.581 34 N HA 0.136 4.876 4.740 -0.000 0.000 0.279 34 N C -1.581 174.012 175.510 0.139 0.000 1.124 34 N CA -0.394 52.749 53.050 0.156 0.000 0.833 34 N CB 1.130 39.725 38.487 0.179 0.000 1.338 34 N HN 0.593 nan 8.380 nan 0.000 0.533 35 K N 1.871 122.367 120.400 0.159 0.000 2.340 35 K HA 0.577 4.897 4.320 -0.000 0.000 0.244 35 K C -2.546 174.135 176.600 0.136 0.000 0.973 35 K CA -1.822 54.539 56.287 0.124 0.000 0.828 35 K CB 2.324 34.883 32.500 0.100 0.000 1.226 35 K HN 0.341 nan 8.250 nan 0.000 0.437 36 P HA 0.067 nan 4.420 nan 0.000 0.281 36 P C -0.169 177.163 177.300 0.054 0.000 1.286 36 P CA -0.031 63.123 63.100 0.089 0.000 0.772 36 P CB 1.021 32.776 31.700 0.092 0.000 0.862 37 E N 2.447 122.662 120.200 0.025 0.000 2.118 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 37 E C 1.699 178.293 176.600 -0.011 0.000 0.992 37 E CA 0.895 57.289 56.400 -0.010 0.000 0.804 37 E CB -0.693 28.953 29.700 -0.090 0.000 0.741 37 E HN 0.249 nan 8.360 nan 0.000 0.458 38 V N 1.284 121.193 119.914 -0.008 0.000 2.720 38 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 38 V C 1.866 177.963 176.094 0.005 0.000 1.082 38 V CA 1.568 63.864 62.300 -0.007 0.000 1.101 38 V CB -0.026 31.794 31.823 -0.004 0.000 0.693 38 V HN 0.117 nan 8.190 nan 0.000 0.479 39 E N -0.094 120.116 120.200 0.017 0.000 2.057 39 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 39 E C 2.227 178.840 176.600 0.021 0.000 0.969 39 E CA 1.657 58.069 56.400 0.020 0.000 0.812 39 E CB -0.558 29.160 29.700 0.030 0.000 0.777 39 E HN 0.615 nan 8.360 nan 0.000 0.455 40 V N -0.319 119.613 119.914 0.029 0.000 2.488 40 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 40 V C 0.908 177.017 176.094 0.024 0.000 1.046 40 V CA 1.118 63.438 62.300 0.033 0.000 1.053 40 V CB -0.817 31.036 31.823 0.050 0.000 0.679 40 V HN 0.251 nan 8.190 nan 0.000 0.458 41 R N 0.851 121.360 120.500 0.015 0.000 3.847 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.304 41 R C 1.272 177.579 176.300 0.011 0.000 1.203 41 R CA 0.877 56.980 56.100 0.005 0.000 0.835 41 R CB -2.905 27.397 30.300 0.004 0.000 1.253 41 R HN 0.856 nan 8.270 nan 0.000 0.516 42 S N -1.403 114.310 115.700 0.023 0.000 2.660 42 S HA 0.136 4.606 4.470 -0.000 0.000 0.223 42 S C 0.391 175.008 174.600 0.027 0.000 0.963 42 S CA -0.107 58.110 58.200 0.028 0.000 0.932 42 S CB 0.687 63.911 63.200 0.040 0.000 0.775 42 S HN 0.229 nan 8.310 nan 0.000 0.531 43 S N 1.530 117.239 115.700 0.016 0.000 2.383 43 S HA 0.343 4.813 4.470 -0.000 0.000 0.196 43 S C 0.465 175.056 174.600 -0.015 0.000 1.364 43 S CA -0.881 57.326 58.200 0.011 0.000 1.212 43 S CB 1.089 64.305 63.200 0.028 0.000 1.171 43 S HN 0.079 nan 8.310 nan 0.000 0.456 44 K N 2.307 122.701 120.400 -0.009 0.000 2.089 44 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 44 K C 2.115 178.697 176.600 -0.030 0.000 1.048 44 K CA 1.552 57.830 56.287 -0.016 0.000 0.926 44 K CB -0.235 32.261 32.500 -0.007 0.000 0.714 44 K HN 0.770 nan 8.250 nan 0.000 0.448 45 E N 1.354 121.538 120.200 -0.026 0.000 2.331 45 E HA -0.181 4.168 4.350 -0.000 0.000 0.199 45 E C 1.572 178.128 176.600 -0.074 0.000 1.008 45 E CA 0.955 57.334 56.400 -0.035 0.000 0.843 45 E CB -0.411 29.279 29.700 -0.015 0.000 0.761 45 E HN 0.369 nan 8.360 nan 0.000 0.507 46 L N 0.657 121.812 121.223 -0.113 0.000 2.592 46 L HA 0.256 4.596 4.340 -0.000 0.000 0.227 46 L C 0.720 177.499 176.870 -0.152 0.000 1.127 46 L CA -0.081 54.638 54.840 -0.202 0.000 0.884 46 L CB -0.085 41.769 42.059 -0.342 0.000 1.065 46 L HN -0.027 nan 8.230 nan 0.000 0.457 47 L N 0.748 121.916 121.223 -0.092 0.000 2.307 47 L HA 0.443 4.782 4.340 -0.000 0.000 0.284 47 L C -0.143 176.696 176.870 -0.051 0.000 1.023 47 L CA -0.495 54.306 54.840 -0.066 0.000 0.810 47 L CB 1.749 43.781 42.059 -0.044 0.000 1.231 47 L HN -0.026 nan 8.230 nan 0.000 0.423 48 L N 1.468 122.664 121.223 -0.045 0.000 2.454 48 L HA 0.326 4.666 4.340 -0.000 0.000 0.256 48 L C 0.229 177.086 176.870 -0.022 0.000 1.136 48 L CA -0.775 54.045 54.840 -0.033 0.000 0.804 48 L CB 0.746 42.786 42.059 -0.032 0.000 1.181 48 L HN 0.529 nan 8.230 nan 0.000 0.469 49 Q N 1.569 121.360 119.800 -0.015 0.000 2.289 49 Q HA 0.191 4.531 4.340 -0.000 0.000 0.273 49 Q C -2.290 173.706 176.000 -0.006 0.000 1.029 49 Q CA -1.083 54.715 55.803 -0.008 0.000 0.896 49 Q CB 0.631 29.367 28.738 -0.004 0.000 1.182 49 Q HN 0.149 nan 8.270 nan 0.000 0.385 50 P HA 0.110 nan 4.420 nan 0.000 0.271 50 P C -1.311 175.993 177.300 0.007 0.000 1.218 50 P CA -0.321 62.778 63.100 -0.002 0.000 0.780 50 P CB 0.757 32.459 31.700 0.003 0.000 0.901 51 V N -0.862 119.056 119.914 0.007 0.000 3.130 51 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 51 V C -0.743 175.370 176.094 0.032 0.000 1.158 51 V CA -0.549 61.762 62.300 0.019 0.000 1.029 51 V CB 2.199 34.030 31.823 0.013 0.000 1.057 51 V HN 0.452 nan 8.190 nan 0.000 0.436 52 T N 2.855 117.440 114.554 0.052 0.000 2.893 52 T HA 0.784 5.133 4.350 -0.000 0.000 0.293 52 T C -1.004 173.752 174.700 0.094 0.000 1.027 52 T CA -0.112 62.038 62.100 0.084 0.000 0.988 52 T CB 1.452 70.386 68.868 0.111 0.000 1.043 52 T HN 0.693 nan 8.240 nan 0.000 0.461 53 I N 2.969 123.615 120.570 0.126 0.000 2.420 53 I HA 0.364 4.534 4.170 -0.000 0.000 0.282 53 I C 0.292 176.600 176.117 0.319 0.000 1.019 53 I CA -0.445 60.955 61.300 0.166 0.000 1.130 53 I CB 1.515 39.566 38.000 0.085 0.000 1.262 53 I HN 0.619 nan 8.210 nan 0.000 0.454 54 S N 5.218 121.067 115.700 0.247 0.000 2.489 54 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 54 S C 0.764 175.390 174.600 0.043 0.000 1.151 54 S CA -0.774 57.530 58.200 0.173 0.000 1.082 54 S CB 2.189 65.437 63.200 0.079 0.000 1.019 54 S HN 0.717 nan 8.310 nan 0.000 0.492 55 R N 1.758 122.056 120.500 -0.336 0.000 2.189 55 R HA 0.103 4.443 4.340 -0.000 0.000 0.203 55 R C -0.139 176.009 176.300 -0.254 0.000 1.012 55 R CA 1.239 56.999 56.100 -0.568 0.000 1.015 55 R CB -0.144 29.397 30.300 -1.266 0.000 0.938 55 R HN 0.928 nan 8.270 nan 0.000 0.472 56 N N -2.265 116.326 118.700 -0.181 0.000 3.496 56 N HA -0.122 4.618 4.740 -0.000 0.000 0.331 56 N C -0.190 175.279 175.510 -0.068 0.000 1.532 56 N CA -0.411 52.578 53.050 -0.102 0.000 0.863 56 N CB 0.082 38.506 38.487 -0.105 0.000 1.927 56 N HN -0.025 nan 8.380 nan 0.000 0.529 57 E N -0.780 119.390 120.200 -0.051 0.000 2.347 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 57 E C 0.601 177.176 176.600 -0.042 0.000 1.008 57 E CA 0.737 57.115 56.400 -0.037 0.000 0.852 57 E CB 0.037 29.719 29.700 -0.030 0.000 0.783 57 E HN 0.301 nan 8.360 nan 0.000 0.505 58 K N 0.875 121.243 120.400 -0.053 0.000 2.240 58 K HA 0.166 4.485 4.320 -0.000 0.000 0.202 58 K C 0.287 176.860 176.600 -0.044 0.000 1.053 58 K CA 0.465 56.723 56.287 -0.049 0.000 0.973 58 K CB 0.320 32.794 32.500 -0.044 0.000 0.924 58 K HN 0.172 nan 8.250 nan 0.000 0.477 59 E N 2.473 122.631 120.200 -0.071 0.000 2.223 59 E HA 0.128 4.478 4.350 -0.000 0.000 0.282 59 E C -0.294 176.296 176.600 -0.015 0.000 1.046 59 E CA -0.057 56.306 56.400 -0.063 0.000 0.857 59 E CB 0.784 30.370 29.700 -0.189 0.000 1.055 59 E HN 0.115 nan 8.360 nan 0.000 0.409 60 K N -0.534 119.967 120.400 0.170 0.000 2.607 60 K HA 0.586 4.906 4.320 -0.000 0.000 0.287 60 K C -1.556 175.269 176.600 0.374 0.000 0.996 60 K CA -0.912 55.553 56.287 0.296 0.000 0.876 60 K CB 1.468 34.090 32.500 0.204 0.000 1.496 60 K HN 0.189 nan 8.250 nan 0.000 0.415 61 V N 1.686 121.794 119.914 0.323 0.000 2.588 61 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 61 V C -1.266 174.903 176.094 0.126 0.000 1.042 61 V CA -0.900 61.524 62.300 0.207 0.000 0.877 61 V CB 1.475 33.351 31.823 0.088 0.000 0.996 61 V HN 0.705 nan 8.190 nan 0.000 0.425 62 L N 6.537 127.753 121.223 -0.011 0.000 2.296 62 L HA 0.671 5.011 4.340 -0.000 0.000 0.286 62 L C -0.672 176.130 176.870 -0.113 0.000 1.023 62 L CA 0.187 54.968 54.840 -0.100 0.000 0.812 62 L CB 1.079 42.931 42.059 -0.345 0.000 1.223 62 L HN 0.567 nan 8.230 nan 0.000 0.421 63 I N 4.985 125.523 120.570 -0.054 0.000 2.382 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 63 I C -0.550 175.544 176.117 -0.039 0.000 1.007 63 I CA -0.396 60.877 61.300 -0.046 0.000 1.142 63 I CB 1.332 39.314 38.000 -0.030 0.000 1.289 63 I HN 0.612 nan 8.210 nan 0.000 0.453 64 E N 5.130 125.304 120.200 -0.043 0.000 2.114 64 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 64 E C 0.069 176.654 176.600 -0.025 0.000 0.896 64 E CA -0.455 55.925 56.400 -0.033 0.000 0.750 64 E CB 1.943 31.620 29.700 -0.038 0.000 1.121 64 E HN 0.725 nan 8.360 nan 0.000 0.413 65 G N 1.462 110.248 108.800 -0.025 0.000 2.491 65 G HA2 0.616 4.575 3.960 -0.000 0.000 0.327 65 G HA3 0.616 4.575 3.960 -0.000 0.000 0.327 65 G C -0.488 174.389 174.900 -0.039 0.000 1.189 65 G CA -0.389 44.695 45.100 -0.027 0.000 0.956 65 G HN 0.475 nan 8.290 nan 0.000 0.491 66 S N -0.886 114.784 115.700 -0.050 0.000 2.611 66 S HA 0.280 4.750 4.470 -0.000 0.000 0.268 66 S C 0.867 175.402 174.600 -0.108 0.000 1.156 66 S CA -0.487 57.663 58.200 -0.083 0.000 0.817 66 S CB 0.986 64.138 63.200 -0.080 0.000 1.122 66 S HN 0.738 nan 8.310 nan 0.000 0.466 67 I N 1.178 121.639 120.570 -0.182 0.000 2.502 67 I HA -0.217 3.953 4.170 -0.000 0.000 0.258 67 I C 1.154 177.191 176.117 -0.133 0.000 1.172 67 I CA 2.161 63.340 61.300 -0.201 0.000 1.430 67 I CB -0.210 37.545 38.000 -0.408 0.000 1.086 67 I HN 0.833 nan 8.210 nan 0.000 0.440 68 N N -0.764 117.869 118.700 -0.113 0.000 2.167 68 N HA 0.064 4.804 4.740 -0.000 0.000 0.234 68 N C -0.563 174.928 175.510 -0.030 0.000 1.312 68 N CA 0.347 53.361 53.050 -0.060 0.000 0.861 68 N CB 0.399 38.876 38.487 -0.016 0.000 1.217 68 N HN 0.258 nan 8.380 nan 0.000 0.504 69 S N -1.406 114.284 115.700 -0.016 0.000 2.578 69 S HA 0.665 5.134 4.470 -0.000 0.000 0.272 69 S C -1.512 173.098 174.600 0.018 0.000 1.145 69 S CA -0.676 57.540 58.200 0.026 0.000 0.835 69 S CB 1.618 64.852 63.200 0.056 0.000 1.104 69 S HN -0.043 nan 8.310 nan 0.000 0.458 70 V N 1.207 121.145 119.914 0.039 0.000 2.789 70 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 70 V C -0.333 175.782 176.094 0.035 0.000 1.073 70 V CA -0.740 61.573 62.300 0.022 0.000 0.921 70 V CB 2.035 33.865 31.823 0.012 0.000 1.009 70 V HN 1.006 nan 8.190 nan 0.000 0.426 71 R N 2.431 122.939 120.500 0.013 0.000 2.393 71 R HA 0.765 5.105 4.340 -0.000 0.000 0.315 71 R C -1.753 174.543 176.300 -0.007 0.000 0.952 71 R CA -0.345 55.762 56.100 0.012 0.000 0.842 71 R CB 1.774 32.066 30.300 -0.013 0.000 1.163 71 R HN 0.565 nan 8.270 nan 0.000 0.450 72 V N 3.593 123.531 119.914 0.040 0.000 2.350 72 V HA 0.360 4.480 4.120 -0.000 0.000 0.285 72 V C -0.537 175.589 176.094 0.052 0.000 1.014 72 V CA -0.617 61.701 62.300 0.031 0.000 0.831 72 V CB 1.629 33.474 31.823 0.037 0.000 1.000 72 V HN 0.777 nan 8.190 nan 0.000 0.433 73 S N 5.899 121.528 115.700 -0.118 0.000 2.472 73 S HA 0.743 5.213 4.470 -0.000 0.000 0.303 73 S C -0.374 174.215 174.600 -0.017 0.000 1.099 73 S CA -0.439 57.647 58.200 -0.190 0.000 1.077 73 S CB 1.428 64.214 63.200 -0.689 0.000 1.031 73 S HN 0.538 nan 8.310 nan 0.000 0.487 74 I N 1.953 122.647 120.570 0.206 0.000 2.530 74 I HA 0.590 4.760 4.170 -0.000 0.000 0.297 74 I C -0.071 176.275 176.117 0.382 0.000 1.011 74 I CA -0.940 60.549 61.300 0.315 0.000 1.107 74 I CB 1.764 39.943 38.000 0.299 0.000 1.285 74 I HN 0.656 nan 8.210 nan 0.000 0.436 75 A N 6.354 129.377 122.820 0.339 0.000 2.273 75 A HA 0.640 4.959 4.320 -0.000 0.000 0.320 75 A C -0.393 177.274 177.584 0.138 0.000 1.358 75 A CA -0.486 51.654 52.037 0.171 0.000 0.910 75 A CB 0.366 19.401 19.000 0.057 0.000 1.159 75 A HN 0.452 nan 8.150 nan 0.000 0.526 76 V N 2.856 122.836 119.914 0.110 0.000 2.649 76 V HA 0.153 4.273 4.120 -0.000 0.000 0.292 76 V C 0.878 177.003 176.094 0.052 0.000 1.055 76 V CA -0.602 61.751 62.300 0.087 0.000 1.023 76 V CB 1.169 33.035 31.823 0.072 0.000 0.992 76 V HN 0.908 nan 8.190 nan 0.000 0.480 77 K N 3.831 124.256 120.400 0.041 0.000 2.447 77 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 77 K C -0.397 176.213 176.600 0.017 0.000 1.031 77 K CA 0.242 56.538 56.287 0.016 0.000 1.019 77 K CB 0.198 32.701 32.500 0.006 0.000 0.918 77 K HN 0.765 nan 8.250 nan 0.000 0.476 78 Q N 3.561 123.367 119.800 0.009 0.000 3.021 78 Q HA 0.214 4.554 4.340 -0.000 0.000 0.234 78 Q C 0.115 176.116 176.000 0.000 0.000 0.930 78 Q CA -0.435 55.375 55.803 0.011 0.000 0.714 78 Q CB 1.801 30.551 28.738 0.020 0.000 1.325 78 Q HN 0.822 nan 8.270 nan 0.000 0.473 79 A N 2.198 125.016 122.820 -0.003 0.000 1.865 79 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 79 A C 0.665 178.244 177.584 -0.008 0.000 1.191 79 A CA 2.119 54.151 52.037 -0.008 0.000 0.623 79 A CB -0.141 18.853 19.000 -0.010 0.000 0.826 79 A HN 0.730 nan 8.150 nan 0.000 0.444 80 D N -3.253 117.143 120.400 -0.007 0.000 2.654 80 D HA 0.407 5.047 4.640 -0.000 0.000 0.255 80 D C 0.469 176.766 176.300 -0.006 0.000 1.101 80 D CA -0.465 53.531 54.000 -0.008 0.000 1.116 80 D CB 0.165 40.960 40.800 -0.009 0.000 1.348 80 D HN 0.169 nan 8.370 nan 0.000 0.609 81 E N -0.895 119.300 120.200 -0.008 0.000 2.110 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 81 E C 1.705 178.303 176.600 -0.005 0.000 0.988 81 E CA 0.619 57.013 56.400 -0.009 0.000 0.804 81 E CB -0.120 29.572 29.700 -0.013 0.000 0.745 81 E HN 0.370 nan 8.360 nan 0.000 0.458 82 I N 1.719 122.285 120.570 -0.006 0.000 2.394 82 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 82 I C 1.790 177.908 176.117 0.001 0.000 1.136 82 I CA 1.534 62.831 61.300 -0.005 0.000 1.425 82 I CB -0.038 37.955 38.000 -0.011 0.000 1.079 82 I HN 0.020 nan 8.210 nan 0.000 0.425 83 E N -0.049 120.153 120.200 0.003 0.000 2.152 83 E HA -0.225 4.124 4.350 -0.000 0.000 0.192 83 E C 2.104 178.722 176.600 0.031 0.000 0.983 83 E CA 0.757 57.164 56.400 0.012 0.000 0.818 83 E CB -0.106 29.598 29.700 0.007 0.000 0.758 83 E HN 0.431 nan 8.360 nan 0.000 0.467 84 K N 1.228 121.644 120.400 0.026 0.000 2.002 84 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 84 K C 2.297 178.937 176.600 0.066 0.000 1.048 84 K CA 1.706 58.016 56.287 0.039 0.000 0.930 84 K CB -0.172 32.337 32.500 0.015 0.000 0.714 84 K HN 0.135 nan 8.250 nan 0.000 0.438 85 I N -0.864 119.732 120.570 0.043 0.000 2.439 85 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 85 I C 1.812 177.987 176.117 0.096 0.000 1.139 85 I CA 1.182 62.518 61.300 0.060 0.000 1.438 85 I CB -0.269 37.742 38.000 0.018 0.000 1.085 85 I HN 0.068 nan 8.210 nan 0.000 0.427 86 L N 0.067 121.328 121.223 0.064 0.000 2.056 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 86 L C 2.852 179.793 176.870 0.118 0.000 1.078 86 L CA 1.491 56.364 54.840 0.056 0.000 0.749 86 L CB -0.710 41.352 42.059 0.006 0.000 0.901 86 L HN 0.593 nan 8.230 nan 0.000 0.433 87 C N -0.633 118.742 119.300 0.125 0.000 2.436 87 C HA -0.249 4.210 4.460 -0.000 0.000 0.277 87 C C 2.944 178.031 174.990 0.161 0.000 1.241 87 C CA 1.113 60.223 59.018 0.155 0.000 1.721 87 C CB -0.997 26.808 27.740 0.108 0.000 2.043 87 C HN 0.598 nan 8.230 nan 0.000 0.472 88 H N 0.697 119.809 119.070 0.070 0.000 2.353 88 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 88 H C 2.331 177.710 175.328 0.084 0.000 1.103 88 H CA 2.347 58.430 56.048 0.058 0.000 1.293 88 H CB -0.366 29.419 29.762 0.038 0.000 1.372 88 H HN 0.571 nan 8.280 nan 0.000 0.501 89 K N -0.565 119.963 120.400 0.213 0.000 2.025 89 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 89 K C 2.246 178.979 176.600 0.221 0.000 1.049 89 K CA 1.201 57.602 56.287 0.190 0.000 0.933 89 K CB -0.300 32.298 32.500 0.163 0.000 0.714 89 K HN 0.114 nan 8.250 nan 0.000 0.438 90 F N 1.651 121.611 119.950 0.017 0.000 2.134 90 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 90 F C 1.916 177.742 175.800 0.043 0.000 1.097 90 F CA 1.302 59.308 58.000 0.010 0.000 1.264 90 F CB -0.341 38.633 39.000 -0.043 0.000 1.001 90 F HN 0.037 nan 8.300 nan 0.000 0.479 91 M N -0.250 119.331 119.600 -0.032 0.000 2.213 91 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 91 M C 2.305 178.520 176.300 -0.141 0.000 1.062 91 M CA 1.287 56.475 55.300 -0.187 0.000 1.105 91 M CB -1.474 31.023 32.600 -0.172 0.000 1.385 91 M HN 0.166 nan 8.290 nan 0.000 0.417 92 R N -0.544 119.898 120.500 -0.097 0.000 2.090 92 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 92 R C 2.196 178.508 176.300 0.020 0.000 1.110 92 R CA 1.071 57.122 56.100 -0.082 0.000 0.973 92 R CB -0.317 29.933 30.300 -0.084 0.000 0.869 92 R HN 0.238 nan 8.270 nan 0.000 0.440 93 F N 0.915 120.864 119.950 -0.002 0.000 2.126 93 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 93 F C 1.997 177.807 175.800 0.017 0.000 1.096 93 F CA 1.800 59.833 58.000 0.055 0.000 1.255 93 F CB -0.017 39.090 39.000 0.178 0.000 0.997 93 F HN -0.008 nan 8.300 nan 0.000 0.479 94 M N -0.779 118.908 119.600 0.144 0.000 2.156 94 M HA -0.191 4.288 4.480 -0.000 0.000 0.264 94 M C 2.301 178.472 176.300 -0.216 0.000 1.067 94 M CA 1.578 56.853 55.300 -0.040 0.000 1.131 94 M CB -0.464 32.021 32.600 -0.193 0.000 1.368 94 M HN 0.188 nan 8.290 nan 0.000 0.416 95 M N -0.245 119.220 119.600 -0.225 0.000 2.202 95 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 95 M C 2.330 178.526 176.300 -0.173 0.000 1.063 95 M CA 1.498 56.660 55.300 -0.229 0.000 1.097 95 M CB -0.376 32.105 32.600 -0.198 0.000 1.382 95 M HN 0.361 nan 8.290 nan 0.000 0.413 96 M N -0.122 119.379 119.600 -0.164 0.000 2.374 96 M HA -0.140 4.339 4.480 -0.000 0.000 0.264 96 M C 1.205 177.409 176.300 -0.160 0.000 1.067 96 M CA 1.633 56.839 55.300 -0.156 0.000 1.103 96 M CB 0.069 32.562 32.600 -0.179 0.000 1.402 96 M HN 0.088 nan 8.290 nan 0.000 0.444 97 R N -0.363 120.035 120.500 -0.170 0.000 2.427 97 R HA 0.281 4.621 4.340 -0.000 0.000 0.262 97 R C 1.773 178.047 176.300 -0.044 0.000 0.943 97 R CA 0.321 56.356 56.100 -0.109 0.000 1.081 97 R CB -0.022 30.216 30.300 -0.103 0.000 1.166 97 R HN 0.356 nan 8.270 nan 0.000 0.534 98 A N 1.781 124.547 122.820 -0.090 0.000 2.009 98 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 98 A C 1.785 179.342 177.584 -0.046 0.000 1.175 98 A CA 1.598 53.580 52.037 -0.091 0.000 0.651 98 A CB -0.226 18.698 19.000 -0.127 0.000 0.815 98 A HN 0.384 nan 8.150 nan 0.000 0.459 99 E N -0.574 119.600 120.200 -0.044 0.000 2.268 99 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 99 E C 1.199 177.752 176.600 -0.078 0.000 0.995 99 E CA 0.818 57.202 56.400 -0.027 0.000 0.836 99 E CB -0.099 29.593 29.700 -0.013 0.000 0.763 99 E HN 0.623 nan 8.360 nan 0.000 0.491 100 N N -0.295 118.326 118.700 -0.131 0.000 2.415 100 N HA -0.023 4.717 4.740 -0.000 0.000 0.176 100 N C -0.165 174.923 175.510 -0.703 0.000 1.042 100 N CA 0.420 53.303 53.050 -0.279 0.000 0.902 100 N CB 0.261 38.660 38.487 -0.146 0.000 0.986 100 N HN 0.033 nan 8.380 nan 0.000 0.447 101 F N 1.610 121.197 119.950 -0.606 0.000 2.395 101 F HA 0.193 4.720 4.527 -0.000 0.000 0.347 101 F C 0.462 175.914 175.800 -0.580 0.000 1.157 101 F CA -0.928 56.701 58.000 -0.618 0.000 1.272 101 F CB -0.307 38.514 39.000 -0.299 0.000 1.607 101 F HN -0.151 nan 8.300 nan 0.000 0.571 102 F N 0.842 120.820 119.950 0.047 0.000 2.271 102 F HA -0.257 4.270 4.527 -0.000 0.000 0.302 102 F C 2.004 177.743 175.800 -0.100 0.000 1.063 102 F CA 0.885 58.902 58.000 0.028 0.000 1.362 102 F CB -1.223 37.819 39.000 0.072 0.000 1.060 102 F HN 0.343 nan 8.300 nan 0.000 0.521 103 I N -2.340 118.218 120.570 -0.020 0.000 3.883 103 I HA 0.212 4.382 4.170 -0.000 0.000 0.326 103 I C 0.561 176.682 176.117 0.007 0.000 1.283 103 I CA -0.027 61.203 61.300 -0.116 0.000 1.161 103 I CB 0.049 38.006 38.000 -0.073 0.000 1.012 103 I HN 0.010 nan 8.210 nan 0.000 0.421 104 L N 2.555 123.724 121.223 -0.090 0.000 2.395 104 L HA 0.376 4.715 4.340 -0.000 0.000 0.269 104 L C 0.284 176.992 176.870 -0.270 0.000 1.133 104 L CA -0.284 54.320 54.840 -0.394 0.000 0.812 104 L CB 1.210 42.904 42.059 -0.609 0.000 1.125 104 L HN 0.291 nan 8.230 nan 0.000 0.452 105 R N 2.157 122.459 120.500 -0.331 0.000 2.349 105 R HA 0.236 4.576 4.340 -0.000 0.000 0.299 105 R C 0.965 177.145 176.300 -0.200 0.000 1.027 105 R CA -0.362 55.620 56.100 -0.198 0.000 0.958 105 R CB 1.080 31.278 30.300 -0.170 0.000 1.047 105 R HN 0.610 nan 8.270 nan 0.000 0.468 106 R N 1.735 122.156 120.500 -0.131 0.000 2.120 106 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 106 R C 0.082 176.314 176.300 -0.113 0.000 1.123 106 R CA 1.360 57.388 56.100 -0.120 0.000 0.975 106 R CB 0.123 30.376 30.300 -0.079 0.000 0.866 106 R HN 0.372 nan 8.270 nan 0.000 0.446 107 K N 0.182 120.525 120.400 -0.094 0.000 2.371 107 K HA 0.361 4.680 4.320 -0.000 0.000 0.251 107 K C -2.675 173.883 176.600 -0.070 0.000 0.934 107 K CA -2.203 54.041 56.287 -0.072 0.000 0.798 107 K CB 2.298 34.775 32.500 -0.038 0.000 1.204 107 K HN -0.234 nan 8.250 nan 0.000 0.427 108 P HA 0.094 nan 4.420 nan 0.000 0.274 108 P C -0.595 176.720 177.300 0.026 0.000 1.237 108 P CA -0.636 62.453 63.100 -0.019 0.000 0.793 108 P CB 0.600 32.311 31.700 0.018 0.000 0.977 109 V N 1.379 121.321 119.914 0.045 0.000 2.843 109 V HA -0.028 4.092 4.120 -0.000 0.000 0.305 109 V C 0.951 177.156 176.094 0.184 0.000 1.065 109 V CA -0.009 62.334 62.300 0.071 0.000 1.116 109 V CB 0.030 31.845 31.823 -0.014 0.000 0.968 109 V HN 0.593 nan 8.190 nan 0.000 0.487 110 E N 2.737 123.022 120.200 0.141 0.000 2.585 110 E HA 0.248 4.598 4.350 -0.000 0.000 0.252 110 E C 1.112 177.822 176.600 0.182 0.000 0.981 110 E CA 0.938 57.414 56.400 0.128 0.000 0.943 110 E CB -0.058 29.691 29.700 0.082 0.000 0.923 110 E HN 0.985 nan 8.360 nan 0.000 0.486 111 G N 3.268 112.117 108.800 0.083 0.000 2.218 111 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 111 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 111 G C -0.612 174.072 174.900 -0.360 0.000 0.994 111 G CA 0.068 45.097 45.100 -0.118 0.000 0.637 111 G HN 0.502 nan 8.290 nan 0.000 0.505 112 Y N 0.363 120.678 120.300 0.025 0.000 2.621 112 Y HA 0.609 5.158 4.550 -0.000 0.000 0.334 112 Y C 1.043 176.956 175.900 0.021 0.000 1.074 112 Y CA -0.779 57.339 58.100 0.030 0.000 1.149 112 Y CB 0.973 39.454 38.460 0.035 0.000 1.302 112 Y HN -0.062 nan 8.280 nan 0.000 0.501 113 D N 0.199 120.702 120.400 0.171 0.000 2.271 113 D HA 0.102 4.741 4.640 -0.000 0.000 0.206 113 D C -0.282 176.040 176.300 0.036 0.000 0.967 113 D CA 1.400 55.451 54.000 0.085 0.000 0.867 113 D CB 0.902 41.748 40.800 0.076 0.000 0.960 113 D HN 0.296 nan 8.370 nan 0.000 0.509 114 I N -0.527 120.080 120.570 0.062 0.000 2.908 114 I HA 0.172 4.342 4.170 -0.000 0.000 0.300 114 I C -1.688 174.383 176.117 -0.077 0.000 1.385 114 I CA -0.292 60.972 61.300 -0.060 0.000 1.004 114 I CB 2.369 40.330 38.000 -0.065 0.000 1.309 114 I HN -0.366 nan 8.210 nan 0.000 0.449 115 S N 4.486 120.042 115.700 -0.241 0.000 2.549 115 S HA 0.751 5.220 4.470 -0.000 0.000 0.280 115 S C -1.373 172.988 174.600 -0.399 0.000 1.109 115 S CA -0.369 57.715 58.200 -0.194 0.000 0.905 115 S CB 1.336 64.465 63.200 -0.119 0.000 1.081 115 S HN 0.343 nan 8.310 nan 0.000 0.477 116 F N 1.527 121.395 119.950 -0.137 0.000 2.507 116 F HA 0.711 5.238 4.527 -0.000 0.000 0.327 116 F C -0.405 175.346 175.800 -0.082 0.000 1.068 116 F CA -0.941 56.979 58.000 -0.134 0.000 0.965 116 F CB 1.375 40.295 39.000 -0.132 0.000 1.192 116 F HN 0.312 nan 8.300 nan 0.000 0.476 117 L N 4.516 125.809 121.223 0.118 0.000 2.427 117 L HA 0.569 4.908 4.340 -0.000 0.000 0.264 117 L C -1.274 175.683 176.870 0.146 0.000 0.989 117 L CA -0.279 54.625 54.840 0.106 0.000 0.865 117 L CB 0.632 42.741 42.059 0.084 0.000 1.209 117 L HN 0.446 nan 8.230 nan 0.000 0.430 118 I N 4.408 125.070 120.570 0.154 0.000 2.312 118 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 118 I C 0.565 176.860 176.117 0.297 0.000 1.008 118 I CA -0.402 61.027 61.300 0.214 0.000 1.226 118 I CB 1.657 39.714 38.000 0.095 0.000 1.371 118 I HN 0.661 nan 8.210 nan 0.000 0.468 119 T N 1.474 116.349 114.554 0.536 0.000 2.936 119 T HA 0.180 4.530 4.350 -0.000 0.000 0.282 119 T C 1.280 176.001 174.700 0.035 0.000 1.003 119 T CA -0.833 61.382 62.100 0.191 0.000 1.005 119 T CB 1.296 70.255 68.868 0.152 0.000 1.097 119 T HN 0.667 nan 8.240 nan 0.000 0.532 120 N N 0.559 119.177 118.700 -0.137 0.000 2.205 120 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 120 N C 1.459 176.771 175.510 -0.330 0.000 1.015 120 N CA 1.353 54.245 53.050 -0.263 0.000 0.862 120 N CB -0.703 37.537 38.487 -0.411 0.000 0.986 120 N HN 0.667 nan 8.380 nan 0.000 0.429 121 F N 1.008 120.862 119.950 -0.161 0.000 2.269 121 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 121 F C 2.220 177.872 175.800 -0.247 0.000 1.082 121 F CA 1.144 59.007 58.000 -0.228 0.000 1.360 121 F CB -0.407 38.412 39.000 -0.301 0.000 1.041 121 F HN 0.164 nan 8.300 nan 0.000 0.512 122 H N -1.108 118.019 119.070 0.095 0.000 2.343 122 H HA -0.084 4.471 4.556 -0.000 0.000 0.303 122 H C 2.351 177.660 175.328 -0.032 0.000 1.068 122 H CA 1.660 57.716 56.048 0.013 0.000 1.359 122 H CB -0.510 29.277 29.762 0.041 0.000 1.402 122 H HN 0.163 nan 8.280 nan 0.000 0.515 123 T N -0.959 113.646 114.554 0.085 0.000 3.025 123 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 123 T C 1.470 176.164 174.700 -0.010 0.000 1.126 123 T CA 1.249 63.367 62.100 0.032 0.000 1.105 123 T CB 0.023 68.904 68.868 0.022 0.000 0.884 123 T HN 0.451 nan 8.240 nan 0.000 0.522 124 E N 0.803 120.979 120.200 -0.040 0.000 2.162 124 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 124 E C 2.431 178.977 176.600 -0.090 0.000 0.953 124 E CA 0.253 56.618 56.400 -0.058 0.000 0.849 124 E CB 0.049 29.711 29.700 -0.064 0.000 0.810 124 E HN 0.550 nan 8.360 nan 0.000 0.470 125 Q N -0.214 119.534 119.800 -0.086 0.000 2.297 125 Q HA 0.059 4.398 4.340 -0.000 0.000 0.204 125 Q C 0.383 176.258 176.000 -0.209 0.000 0.962 125 Q CA 0.690 56.409 55.803 -0.140 0.000 0.879 125 Q CB 0.300 28.953 28.738 -0.141 0.000 0.947 125 Q HN 0.222 nan 8.270 nan 0.000 0.462 126 M N -0.762 118.731 119.600 -0.177 0.000 2.572 126 M HA 0.315 4.795 4.480 -0.000 0.000 0.299 126 M C -1.307 174.894 176.300 -0.165 0.000 1.205 126 M CA -0.859 54.308 55.300 -0.220 0.000 0.876 126 M CB 1.926 34.452 32.600 -0.124 0.000 1.728 126 M HN -0.094 nan 8.290 nan 0.000 0.458 127 Y N 1.958 122.220 120.300 -0.063 0.000 2.496 127 Y HA 0.005 4.554 4.550 -0.000 0.000 0.334 127 Y C 1.544 177.382 175.900 -0.103 0.000 1.080 127 Y CA -0.207 57.858 58.100 -0.057 0.000 1.355 127 Y CB 0.517 38.893 38.460 -0.141 0.000 1.193 127 Y HN 0.660 nan 8.280 nan 0.000 0.523 128 K N 2.850 123.352 120.400 0.170 0.000 2.103 128 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 128 K C 1.505 178.154 176.600 0.081 0.000 1.048 128 K CA 2.113 58.462 56.287 0.102 0.000 0.930 128 K CB -0.437 32.128 32.500 0.108 0.000 0.716 128 K HN 0.856 nan 8.250 nan 0.000 0.444 129 H N 0.903 120.019 119.070 0.076 0.000 2.421 129 H HA 0.065 4.621 4.556 -0.000 0.000 0.298 129 H C 1.305 176.669 175.328 0.060 0.000 1.087 129 H CA 0.897 56.971 56.048 0.044 0.000 1.330 129 H CB -0.160 29.608 29.762 0.010 0.000 1.388 129 H HN 0.147 nan 8.280 nan 0.000 0.526 130 K N 0.820 120.903 120.400 -0.529 0.000 2.155 130 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 130 K C 2.591 179.166 176.600 -0.041 0.000 1.052 130 K CA 0.333 56.461 56.287 -0.264 0.000 0.948 130 K CB -0.080 32.286 32.500 -0.223 0.000 0.728 130 K HN 0.335 nan 8.250 nan 0.000 0.448 131 L N 0.660 121.866 121.223 -0.029 0.000 2.093 131 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 131 L C 2.315 179.212 176.870 0.044 0.000 1.085 131 L CA 0.688 55.540 54.840 0.019 0.000 0.755 131 L CB -0.359 41.697 42.059 -0.005 0.000 0.904 131 L HN -0.123 nan 8.230 nan 0.000 0.435 132 V N -0.438 119.490 119.914 0.022 0.000 2.515 132 V HA -0.259 3.860 4.120 -0.000 0.000 0.250 132 V C 1.970 178.080 176.094 0.027 0.000 1.058 132 V CA 1.620 63.928 62.300 0.012 0.000 1.064 132 V CB -0.473 31.366 31.823 0.028 0.000 0.675 132 V HN 0.434 nan 8.190 nan 0.000 0.461 133 D N -0.600 119.831 120.400 0.051 0.000 2.123 133 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 133 D C 1.886 178.248 176.300 0.104 0.000 0.976 133 D CA 0.988 55.024 54.000 0.060 0.000 0.831 133 D CB -0.224 40.603 40.800 0.045 0.000 0.974 133 D HN 0.435 nan 8.370 nan 0.000 0.469 134 F N 1.772 121.729 119.950 0.010 0.000 2.095 134 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 134 F C 2.192 178.040 175.800 0.079 0.000 1.104 134 F CA 1.183 59.231 58.000 0.081 0.000 1.232 134 F CB -0.274 38.746 39.000 0.033 0.000 0.987 134 F HN -0.226 nan 8.300 nan 0.000 0.475 135 V N 0.738 120.645 119.914 -0.012 0.000 2.287 135 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 135 V C 2.457 178.494 176.094 -0.095 0.000 1.053 135 V CA 1.744 63.897 62.300 -0.245 0.000 1.027 135 V CB -0.704 30.912 31.823 -0.346 0.000 0.646 135 V HN 0.327 nan 8.190 nan 0.000 0.447 136 I N 0.116 120.660 120.570 -0.045 0.000 2.179 136 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 136 I C 2.455 178.584 176.117 0.021 0.000 1.088 136 I CA 2.289 63.581 61.300 -0.014 0.000 1.357 136 I CB -1.592 36.404 38.000 -0.006 0.000 1.051 136 I HN 0.486 nan 8.210 nan 0.000 0.409 137 H N 0.936 119.955 119.070 -0.085 0.000 2.319 137 H HA -0.286 4.270 4.556 -0.000 0.000 0.297 137 H C 2.165 177.430 175.328 -0.105 0.000 1.097 137 H CA 2.150 58.139 56.048 -0.097 0.000 1.285 137 H CB -0.655 29.029 29.762 -0.131 0.000 1.368 137 H HN 0.207 nan 8.280 nan 0.000 0.495 138 F N 0.569 120.251 119.950 -0.447 0.000 2.065 138 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 138 F C 2.445 178.130 175.800 -0.193 0.000 1.112 138 F CA 2.137 59.893 58.000 -0.406 0.000 1.212 138 F CB -0.383 38.419 39.000 -0.331 0.000 0.975 138 F HN 0.222 nan 8.300 nan 0.000 0.476 139 M N -0.126 119.509 119.600 0.059 0.000 2.108 139 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 139 M C 2.024 178.283 176.300 -0.068 0.000 1.066 139 M CA 2.055 57.368 55.300 0.023 0.000 1.107 139 M CB -0.616 32.033 32.600 0.083 0.000 1.356 139 M HN 0.224 nan 8.290 nan 0.000 0.406 140 E N -0.039 120.109 120.200 -0.087 0.000 2.047 140 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 140 E C 2.004 178.520 176.600 -0.140 0.000 0.987 140 E CA 0.836 57.190 56.400 -0.078 0.000 0.799 140 E CB -0.076 29.596 29.700 -0.046 0.000 0.752 140 E HN 0.401 nan 8.360 nan 0.000 0.449 141 E N 0.867 120.904 120.200 -0.271 0.000 2.204 141 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 141 E C 2.290 178.777 176.600 -0.188 0.000 0.989 141 E CA 0.726 56.965 56.400 -0.268 0.000 0.824 141 E CB -0.224 29.206 29.700 -0.450 0.000 0.756 141 E HN 0.518 nan 8.360 nan 0.000 0.477 142 I N -1.010 119.404 120.570 -0.261 0.000 2.353 142 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 142 I C 1.561 177.668 176.117 -0.016 0.000 1.119 142 I CA 1.214 62.445 61.300 -0.115 0.000 1.417 142 I CB -0.262 37.534 38.000 -0.340 0.000 1.078 142 I HN -0.246 nan 8.210 nan 0.000 0.421 143 D N 2.219 122.588 120.400 -0.052 0.000 2.097 143 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 143 D C 2.215 178.498 176.300 -0.027 0.000 0.989 143 D CA 1.519 55.508 54.000 -0.019 0.000 0.827 143 D CB -0.179 40.615 40.800 -0.011 0.000 0.966 143 D HN 0.446 nan 8.370 nan 0.000 0.456 144 K N 0.254 120.629 120.400 -0.042 0.000 2.097 144 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 144 K C 2.020 178.583 176.600 -0.060 0.000 1.049 144 K CA 1.013 57.273 56.287 -0.044 0.000 0.933 144 K CB -0.006 32.466 32.500 -0.045 0.000 0.717 144 K HN 0.001 nan 8.250 nan 0.000 0.442 145 E N 1.553 121.711 120.200 -0.070 0.000 2.047 145 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 145 E C 1.722 178.227 176.600 -0.158 0.000 0.987 145 E CA 1.103 57.419 56.400 -0.140 0.000 0.799 145 E CB -0.163 29.428 29.700 -0.182 0.000 0.752 145 E HN 0.227 nan 8.360 nan 0.000 0.449 146 I N 0.155 120.677 120.570 -0.080 0.000 2.454 146 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 146 I C 2.096 178.178 176.117 -0.059 0.000 1.156 146 I CA 0.869 62.134 61.300 -0.058 0.000 1.433 146 I CB -0.131 37.880 38.000 0.018 0.000 1.082 146 I HN 0.075 nan 8.210 nan 0.000 0.432 147 S N -0.012 115.656 115.700 -0.053 0.000 2.362 147 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 147 S C 1.896 176.462 174.600 -0.057 0.000 1.032 147 S CA 0.772 58.946 58.200 -0.045 0.000 0.973 147 S CB -0.043 63.137 63.200 -0.034 0.000 0.849 147 S HN 0.354 nan 8.310 nan 0.000 0.465 148 E N 1.442 121.599 120.200 -0.072 0.000 2.085 148 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 148 E C 2.004 178.551 176.600 -0.089 0.000 0.994 148 E CA 1.071 57.425 56.400 -0.077 0.000 0.801 148 E CB -0.407 29.240 29.700 -0.088 0.000 0.743 148 E HN 0.523 nan 8.360 nan 0.000 0.453 149 M N 0.334 119.862 119.600 -0.119 0.000 2.108 149 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 149 M C 2.425 178.676 176.300 -0.082 0.000 1.066 149 M CA 1.455 56.681 55.300 -0.124 0.000 1.107 149 M CB -0.336 32.163 32.600 -0.169 0.000 1.356 149 M HN -0.033 nan 8.290 nan 0.000 0.406 150 K N 1.076 121.436 120.400 -0.066 0.000 2.063 150 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 150 K C 1.758 178.335 176.600 -0.040 0.000 1.048 150 K CA 1.320 57.580 56.287 -0.045 0.000 0.928 150 K CB -0.136 32.343 32.500 -0.034 0.000 0.713 150 K HN 0.310 nan 8.250 nan 0.000 0.442 151 L N 0.329 121.527 121.223 -0.041 0.000 2.093 151 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 151 L C 2.487 179.335 176.870 -0.036 0.000 1.085 151 L CA 0.935 55.755 54.840 -0.034 0.000 0.755 151 L CB -0.396 41.643 42.059 -0.033 0.000 0.904 151 L HN 0.168 nan 8.230 nan 0.000 0.435 152 S N -0.270 115.402 115.700 -0.047 0.000 2.370 152 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 152 S C 2.066 176.642 174.600 -0.040 0.000 1.033 152 S CA 1.209 59.381 58.200 -0.047 0.000 1.011 152 S CB -0.184 62.978 63.200 -0.063 0.000 0.852 152 S HN 0.151 nan 8.310 nan 0.000 0.457 153 V N 2.275 122.164 119.914 -0.042 0.000 2.261 153 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 153 V C 1.955 178.033 176.094 -0.026 0.000 1.047 153 V CA 2.044 64.324 62.300 -0.034 0.000 1.015 153 V CB -0.980 30.822 31.823 -0.034 0.000 0.642 153 V HN 0.431 nan 8.190 nan 0.000 0.446 154 N N 0.187 118.873 118.700 -0.024 0.000 2.166 154 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 154 N C 1.845 177.347 175.510 -0.014 0.000 1.019 154 N CA 1.442 54.482 53.050 -0.017 0.000 0.856 154 N CB -0.443 38.034 38.487 -0.016 0.000 0.993 154 N HN 0.484 nan 8.380 nan 0.000 0.426 155 A N 1.880 124.689 122.820 -0.017 0.000 1.865 155 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 155 A C 2.105 179.683 177.584 -0.011 0.000 1.191 155 A CA 1.923 53.952 52.037 -0.014 0.000 0.623 155 A CB -0.662 18.328 19.000 -0.018 0.000 0.826 155 A HN 0.469 nan 8.150 nan 0.000 0.444 156 R N -0.543 119.948 120.500 -0.015 0.000 2.115 156 R HA 0.116 4.456 4.340 -0.000 0.000 0.230 156 R C 2.191 178.486 176.300 -0.008 0.000 1.111 156 R CA 1.358 57.451 56.100 -0.012 0.000 0.976 156 R CB -0.710 29.580 30.300 -0.018 0.000 0.870 156 R HN 0.328 nan 8.270 nan 0.000 0.445 157 A N 2.275 125.089 122.820 -0.011 0.000 1.851 157 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 157 A C 2.374 179.960 177.584 0.002 0.000 1.195 157 A CA 1.769 53.801 52.037 -0.009 0.000 0.622 157 A CB -0.722 18.271 19.000 -0.011 0.000 0.831 157 A HN 0.458 nan 8.150 nan 0.000 0.444 158 R N -0.297 120.205 120.500 0.004 0.000 2.096 158 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 158 R C 2.002 178.315 176.300 0.021 0.000 1.139 158 R CA 2.053 58.161 56.100 0.013 0.000 0.952 158 R CB -0.477 29.828 30.300 0.009 0.000 0.854 158 R HN 0.582 nan 8.270 nan 0.000 0.436 159 I N 0.063 120.642 120.570 0.016 0.000 2.286 159 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 159 I C 2.158 178.294 176.117 0.033 0.000 1.115 159 I CA 0.997 62.310 61.300 0.021 0.000 1.392 159 I CB -0.141 37.867 38.000 0.012 0.000 1.065 159 I HN 0.100 nan 8.210 nan 0.000 0.418 160 V N 0.887 120.816 119.914 0.025 0.000 2.453 160 V HA -0.208 3.911 4.120 -0.000 0.000 0.247 160 V C 2.652 178.783 176.094 0.061 0.000 1.048 160 V CA 1.810 64.129 62.300 0.031 0.000 1.049 160 V CB -0.702 31.121 31.823 -0.001 0.000 0.672 160 V HN 0.466 nan 8.190 nan 0.000 0.457 161 A N -0.258 122.595 122.820 0.055 0.000 1.898 161 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 161 A C 2.108 179.775 177.584 0.137 0.000 1.181 161 A CA 1.559 53.648 52.037 0.088 0.000 0.620 161 A CB -0.347 18.687 19.000 0.056 0.000 0.819 161 A HN 0.616 nan 8.150 nan 0.000 0.442 162 E N -0.876 119.382 120.200 0.097 0.000 2.358 162 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 162 E C 1.732 178.392 176.600 0.100 0.000 1.010 162 E CA 0.821 57.276 56.400 0.093 0.000 0.856 162 E CB 0.049 29.783 29.700 0.057 0.000 0.795 162 E HN 0.685 nan 8.360 nan 0.000 0.504 163 E N 0.212 120.479 120.200 0.111 0.000 2.216 163 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 163 E C 1.305 177.990 176.600 0.142 0.000 0.988 163 E CA 0.556 57.016 56.400 0.099 0.000 0.834 163 E CB -0.027 29.724 29.700 0.086 0.000 0.772 163 E HN 0.169 nan 8.360 nan 0.000 0.479 164 F N -0.365 119.600 119.950 0.026 0.000 2.179 164 F HA 0.044 4.570 4.527 -0.000 0.000 0.292 164 F C 1.535 177.404 175.800 0.116 0.000 1.089 164 F CA 0.581 58.601 58.000 0.034 0.000 1.295 164 F CB -0.093 38.953 39.000 0.076 0.000 1.041 164 F HN 0.056 nan 8.300 nan 0.000 0.487 165 L N 1.142 122.543 121.223 0.296 0.000 2.093 165 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 165 L C 2.416 179.392 176.870 0.177 0.000 1.085 165 L CA 1.956 56.968 54.840 0.287 0.000 0.755 165 L CB -1.265 40.917 42.059 0.205 0.000 0.904 165 L HN 0.227 nan 8.230 nan 0.000 0.435 166 K N -1.298 119.154 120.400 0.087 0.000 2.209 166 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 166 K C 1.541 178.135 176.600 -0.010 0.000 1.048 166 K CA 1.474 57.785 56.287 0.041 0.000 0.940 166 K CB -0.334 32.181 32.500 0.024 0.000 0.729 166 K HN 0.236 nan 8.250 nan 0.000 0.451 167 N N 0.065 118.703 118.700 -0.103 0.000 2.512 167 N HA 0.013 4.753 4.740 -0.000 0.000 0.183 167 N C 0.006 175.344 175.510 -0.288 0.000 1.073 167 N CA 0.477 53.394 53.050 -0.222 0.000 0.911 167 N CB -0.100 38.190 38.487 -0.329 0.000 0.964 167 N HN 0.083 nan 8.380 nan 0.000 0.447 168 F N 0.000 119.853 119.950 -0.161 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.917 58.000 -0.138 0.000 1.383 168 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574