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 3dxk_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 0.016 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.880 68.868 0.019 0.000 0.612 3 A N 2.756 125.584 122.820 0.012 0.000 2.140 3 A HA 0.376 4.695 4.320 -0.001 0.000 0.209 3 A C 2.008 179.605 177.584 0.021 0.000 1.181 3 A CA 1.072 53.117 52.037 0.014 0.000 0.824 3 A CB -0.025 18.980 19.000 0.008 0.000 0.879 3 A HN 0.815 nan 8.150 nan 0.000 0.480 4 T N -1.261 113.304 114.554 0.019 0.000 3.022 4 T HA 0.118 4.467 4.350 -0.001 0.000 0.250 4 T C 1.585 176.324 174.700 0.065 0.000 1.060 4 T CA 0.720 62.834 62.100 0.024 0.000 1.013 4 T CB -0.415 68.445 68.868 -0.014 0.000 0.982 4 T HN 0.188 nan 8.240 nan 0.000 0.508 5 L N 1.833 123.099 121.223 0.071 0.000 1.961 5 L HA 0.186 4.525 4.340 -0.001 0.000 0.210 5 L C 2.596 179.551 176.870 0.141 0.000 1.072 5 L CA 1.758 56.671 54.840 0.123 0.000 0.749 5 L CB -0.649 41.459 42.059 0.082 0.000 0.889 5 L HN 0.054 nan 8.230 nan 0.000 0.432 6 R N -0.292 120.260 120.500 0.085 0.000 2.096 6 R HA -0.156 4.184 4.340 -0.001 0.000 0.240 6 R C -0.076 176.270 176.300 0.078 0.000 1.139 6 R CA 2.264 58.404 56.100 0.066 0.000 0.952 6 R CB -1.798 28.529 30.300 0.045 0.000 0.854 6 R HN 0.356 nan 8.270 nan 0.000 0.436 7 P HA -0.144 nan 4.420 nan 0.000 0.216 7 P C 0.927 178.312 177.300 0.143 0.000 1.150 7 P CA 1.029 64.184 63.100 0.091 0.000 0.837 7 P CB -0.280 31.467 31.700 0.079 0.000 0.786 8 Y N 0.576 120.890 120.300 0.022 0.000 2.133 8 Y HA -0.135 4.415 4.550 -0.001 0.000 0.287 8 Y C 1.996 177.915 175.900 0.032 0.000 1.134 8 Y CA 1.362 59.478 58.100 0.028 0.000 1.133 8 Y CB -1.210 37.267 38.460 0.028 0.000 0.987 8 Y HN -0.228 nan 8.280 nan 0.000 0.502 9 L N -0.748 120.442 121.223 -0.055 0.000 2.127 9 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 9 L C 2.444 179.257 176.870 -0.095 0.000 1.089 9 L CA 1.512 56.251 54.840 -0.169 0.000 0.757 9 L CB -0.756 41.269 42.059 -0.057 0.000 0.899 9 L HN 0.175 nan 8.230 nan 0.000 0.434 10 S N -0.088 115.598 115.700 -0.023 0.000 2.383 10 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 10 S C 2.184 176.778 174.600 -0.011 0.000 1.026 10 S CA 1.135 59.332 58.200 -0.006 0.000 0.981 10 S CB -0.124 63.087 63.200 0.018 0.000 0.818 10 S HN 0.503 nan 8.310 nan 0.000 0.472 11 A N 0.930 123.749 122.820 -0.002 0.000 1.968 11 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 11 A C 2.253 179.820 177.584 -0.028 0.000 1.169 11 A CA 1.099 53.141 52.037 0.008 0.000 0.638 11 A CB -0.627 18.406 19.000 0.056 0.000 0.812 11 A HN 0.345 nan 8.150 nan 0.000 0.446 12 V N 0.085 119.937 119.914 -0.103 0.000 2.307 12 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 12 V C 2.607 178.659 176.094 -0.070 0.000 1.045 12 V CA 2.120 64.345 62.300 -0.126 0.000 1.024 12 V CB -0.822 30.837 31.823 -0.274 0.000 0.651 12 V HN 0.678 nan 8.190 nan 0.000 0.449 13 R N 0.447 120.910 120.500 -0.062 0.000 2.091 13 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 13 R C 2.253 178.546 176.300 -0.011 0.000 1.136 13 R CA 1.790 57.873 56.100 -0.029 0.000 0.959 13 R CB -0.430 29.860 30.300 -0.016 0.000 0.856 13 R HN 0.485 nan 8.270 nan 0.000 0.437 14 A N -0.080 122.735 122.820 -0.009 0.000 1.898 14 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 14 A C 2.163 179.748 177.584 0.001 0.000 1.181 14 A CA 1.938 53.975 52.037 0.001 0.000 0.620 14 A CB -0.803 18.200 19.000 0.005 0.000 0.819 14 A HN 0.469 nan 8.150 nan 0.000 0.442 15 T N 0.492 115.045 114.554 -0.002 0.000 2.777 15 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 15 T C 1.805 176.504 174.700 -0.002 0.000 1.040 15 T CA 1.329 63.430 62.100 0.001 0.000 1.141 15 T CB -0.369 68.502 68.868 0.004 0.000 0.868 15 T HN 0.334 nan 8.240 nan 0.000 0.444 16 L N 0.988 122.207 121.223 -0.008 0.000 2.083 16 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 16 L C 2.934 179.804 176.870 0.001 0.000 1.083 16 L CA 1.411 56.246 54.840 -0.008 0.000 0.752 16 L CB -0.528 41.520 42.059 -0.019 0.000 0.899 16 L HN 0.362 nan 8.230 nan 0.000 0.433 17 Q N 0.058 119.863 119.800 0.007 0.000 2.167 17 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 17 Q C 2.164 178.172 176.000 0.013 0.000 0.970 17 Q CA 1.562 57.375 55.803 0.017 0.000 0.855 17 Q CB -0.018 28.732 28.738 0.021 0.000 0.911 17 Q HN 0.495 nan 8.270 nan 0.000 0.438 18 A N 0.335 123.160 122.820 0.007 0.000 2.016 18 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 18 A C 2.152 179.736 177.584 0.000 0.000 1.162 18 A CA 1.179 53.219 52.037 0.004 0.000 0.662 18 A CB -0.525 18.477 19.000 0.003 0.000 0.812 18 A HN 0.530 nan 8.150 nan 0.000 0.450 19 A N -0.548 122.272 122.820 -0.001 0.000 1.975 19 A HA 0.263 4.582 4.320 -0.001 0.000 0.215 19 A C 1.474 179.056 177.584 -0.004 0.000 1.170 19 A CA 0.446 52.480 52.037 -0.005 0.000 0.656 19 A CB -0.351 18.645 19.000 -0.005 0.000 0.821 19 A HN 0.383 nan 8.150 nan 0.000 0.449 20 L N 0.572 121.797 121.223 0.003 0.000 2.930 20 L HA 0.035 4.374 4.340 -0.001 0.000 0.250 20 L C -0.491 176.384 176.870 0.008 0.000 1.320 20 L CA -0.479 54.365 54.840 0.008 0.000 1.163 20 L CB -0.433 41.636 42.059 0.016 0.000 1.542 20 L HN 0.311 nan 8.230 nan 0.000 0.428 21 C N 1.227 120.526 119.300 -0.001 0.000 2.364 21 C HA 0.402 4.861 4.460 -0.001 0.000 0.405 21 C C 0.579 175.560 174.990 -0.017 0.000 1.122 21 C CA -0.945 58.072 59.018 -0.003 0.000 1.601 21 C CB -1.191 26.547 27.740 -0.003 0.000 1.601 21 C HN 0.330 nan 8.230 nan 0.000 0.509 22 L N 2.134 123.344 121.223 -0.021 0.000 2.358 22 L HA 0.758 5.097 4.340 -0.001 0.000 0.268 22 L C 0.131 176.971 176.870 -0.048 0.000 1.032 22 L CA -0.340 54.475 54.840 -0.041 0.000 0.805 22 L CB 1.047 43.075 42.059 -0.051 0.000 1.253 22 L HN 0.535 nan 8.230 nan 0.000 0.452 23 E N 0.135 120.301 120.200 -0.056 0.000 2.413 23 E HA 0.240 4.589 4.350 -0.001 0.000 0.277 23 E C -1.421 175.140 176.600 -0.065 0.000 0.958 23 E CA -0.931 55.439 56.400 -0.050 0.000 0.779 23 E CB 1.689 31.387 29.700 -0.003 0.000 1.278 23 E HN 0.525 nan 8.360 nan 0.000 0.456 24 N N 1.771 120.410 118.700 -0.102 0.000 2.458 24 N HA 0.061 4.800 4.740 -0.001 0.000 0.258 24 N C -1.554 173.985 175.510 0.048 0.000 1.219 24 N CA 0.431 53.398 53.050 -0.138 0.000 0.902 24 N CB 0.303 38.708 38.487 -0.138 0.000 1.076 24 N HN 0.477 nan 8.380 nan 0.000 0.455 25 F N 2.090 121.973 119.950 -0.112 0.000 2.671 25 F HA 0.263 4.790 4.527 -0.001 0.000 0.332 25 F C -0.365 175.433 175.800 -0.003 0.000 1.189 25 F CA -0.583 57.389 58.000 -0.046 0.000 0.988 25 F CB 0.988 39.962 39.000 -0.044 0.000 1.258 25 F HN 0.243 nan 8.300 nan 0.000 0.471 26 S N 2.764 118.161 115.700 -0.505 0.000 2.576 26 S HA 0.170 4.640 4.470 -0.001 0.000 0.276 26 S C 0.089 174.487 174.600 -0.338 0.000 1.339 26 S CA -0.481 57.538 58.200 -0.303 0.000 1.039 26 S CB 1.278 64.317 63.200 -0.268 0.000 0.902 26 S HN 0.701 nan 8.310 nan 0.000 0.516 27 S N 0.731 116.405 115.700 -0.043 0.000 2.549 27 S HA 0.008 4.477 4.470 -0.001 0.000 0.286 27 S C 0.925 175.523 174.600 -0.003 0.000 1.314 27 S CA -0.198 58.040 58.200 0.062 0.000 1.062 27 S CB 0.522 63.791 63.200 0.115 0.000 0.865 27 S HN 0.803 nan 8.310 nan 0.000 0.498 28 Q N 3.138 122.996 119.800 0.097 0.000 2.396 28 Q HA 0.167 4.507 4.340 -0.001 0.000 0.209 28 Q C 1.026 177.056 176.000 0.050 0.000 0.906 28 Q CA 0.324 56.172 55.803 0.075 0.000 0.927 28 Q CB 0.277 29.141 28.738 0.209 0.000 1.069 28 Q HN 0.702 nan 8.270 nan 0.000 0.523 29 V N -0.445 119.500 119.914 0.051 0.000 3.263 29 V HA 0.138 4.257 4.120 -0.001 0.000 0.248 29 V C 0.177 176.251 176.094 -0.033 0.000 1.145 29 V CA 0.338 62.648 62.300 0.016 0.000 1.107 29 V CB 1.731 33.571 31.823 0.028 0.000 0.797 29 V HN -0.041 nan 8.190 nan 0.000 0.467 30 V N 0.565 120.446 119.914 -0.055 0.000 2.525 30 V HA 0.341 4.461 4.120 -0.001 0.000 0.299 30 V C -0.164 175.853 176.094 -0.127 0.000 1.034 30 V CA -0.994 61.202 62.300 -0.173 0.000 0.863 30 V CB 1.908 33.484 31.823 -0.411 0.000 0.999 30 V HN 0.360 nan 8.190 nan 0.000 0.423 31 E N 4.090 124.222 120.200 -0.114 0.000 2.558 31 E HA 0.058 4.407 4.350 -0.001 0.000 0.255 31 E C 0.614 177.230 176.600 0.026 0.000 0.968 31 E CA 0.346 56.720 56.400 -0.044 0.000 0.939 31 E CB 0.112 29.789 29.700 -0.039 0.000 0.921 31 E HN 0.537 nan 8.360 nan 0.000 0.477 32 R N 1.755 122.285 120.500 0.050 0.000 3.741 32 R HA -0.241 4.098 4.340 -0.001 0.000 0.292 32 R C -0.463 175.950 176.300 0.189 0.000 1.176 32 R CA 0.762 56.916 56.100 0.089 0.000 0.794 32 R CB -1.936 28.405 30.300 0.069 0.000 1.213 32 R HN 0.643 nan 8.270 nan 0.000 0.494 33 H N -0.314 118.754 119.070 -0.003 0.000 2.595 33 H HA 0.369 4.925 4.556 -0.001 0.000 0.346 33 H C 0.010 175.356 175.328 0.029 0.000 1.181 33 H CA -0.948 55.108 56.048 0.013 0.000 1.242 33 H CB 1.584 31.358 29.762 0.020 0.000 1.652 33 H HN -0.012 nan 8.280 nan 0.000 0.548 34 N N 2.016 120.792 118.700 0.126 0.000 2.549 34 N HA 0.158 4.897 4.740 -0.001 0.000 0.290 34 N C -1.712 173.888 175.510 0.150 0.000 1.122 34 N CA -0.412 52.726 53.050 0.146 0.000 0.885 34 N CB 1.483 40.071 38.487 0.169 0.000 1.455 34 N HN 0.599 nan 8.380 nan 0.000 0.521 35 K N 2.085 122.589 120.400 0.173 0.000 2.477 35 K HA 0.516 4.836 4.320 -0.001 0.000 0.255 35 K C -2.590 174.093 176.600 0.137 0.000 0.952 35 K CA -1.752 54.622 56.287 0.145 0.000 0.826 35 K CB 2.683 35.263 32.500 0.134 0.000 1.331 35 K HN 0.331 nan 8.250 nan 0.000 0.437 36 P HA 0.010 nan 4.420 nan 0.000 0.273 36 P C -0.095 177.238 177.300 0.056 0.000 1.319 36 P CA 0.103 63.252 63.100 0.082 0.000 0.885 36 P CB 0.833 32.584 31.700 0.086 0.000 1.015 37 E N 2.395 122.617 120.200 0.036 0.000 2.086 37 E HA -0.147 4.203 4.350 -0.001 0.000 0.200 37 E C 1.758 178.356 176.600 -0.002 0.000 1.012 37 E CA 1.032 57.436 56.400 0.007 0.000 0.812 37 E CB -0.873 28.792 29.700 -0.058 0.000 0.743 37 E HN 0.244 nan 8.360 nan 0.000 0.453 38 V N 1.304 121.214 119.914 -0.007 0.000 2.828 38 V HA -0.205 3.915 4.120 -0.001 0.000 0.260 38 V C 1.861 177.957 176.094 0.003 0.000 1.101 38 V CA 1.637 63.932 62.300 -0.008 0.000 1.123 38 V CB -0.079 31.738 31.823 -0.009 0.000 0.704 38 V HN 0.136 nan 8.190 nan 0.000 0.493 39 E N -0.211 119.999 120.200 0.016 0.000 2.079 39 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 39 E C 2.162 178.775 176.600 0.023 0.000 0.961 39 E CA 1.600 58.013 56.400 0.020 0.000 0.823 39 E CB -0.283 29.436 29.700 0.032 0.000 0.789 39 E HN 0.628 nan 8.360 nan 0.000 0.459 40 V N -0.536 119.397 119.914 0.032 0.000 2.951 40 V HA 0.066 4.186 4.120 -0.001 0.000 0.255 40 V C 0.682 176.791 176.094 0.025 0.000 1.088 40 V CA 0.602 62.923 62.300 0.035 0.000 1.109 40 V CB -0.778 31.077 31.823 0.053 0.000 0.724 40 V HN 0.216 nan 8.190 nan 0.000 0.471 41 R N 1.331 121.841 120.500 0.016 0.000 3.484 41 R HA -0.178 4.161 4.340 -0.001 0.000 0.260 41 R C 1.137 177.443 176.300 0.010 0.000 1.053 41 R CA 0.808 56.912 56.100 0.006 0.000 0.703 41 R CB -2.716 27.586 30.300 0.003 0.000 1.089 41 R HN 0.875 nan 8.270 nan 0.000 0.459 42 S N -1.921 113.791 115.700 0.020 0.000 2.631 42 S HA 0.171 4.641 4.470 -0.001 0.000 0.217 42 S C 0.287 174.900 174.600 0.021 0.000 0.958 42 S CA -0.283 57.931 58.200 0.023 0.000 0.920 42 S CB 0.799 64.019 63.200 0.033 0.000 0.776 42 S HN 0.220 nan 8.310 nan 0.000 0.517 43 S N 1.738 117.445 115.700 0.011 0.000 2.461 43 S HA 0.335 4.804 4.470 -0.001 0.000 0.216 43 S C 0.432 175.021 174.600 -0.019 0.000 1.201 43 S CA -0.914 57.289 58.200 0.006 0.000 1.171 43 S CB 1.226 64.440 63.200 0.022 0.000 1.169 43 S HN 0.084 nan 8.310 nan 0.000 0.456 44 K N 2.180 122.572 120.400 -0.013 0.000 2.127 44 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 44 K C 2.037 178.617 176.600 -0.032 0.000 1.047 44 K CA 1.507 57.782 56.287 -0.020 0.000 0.927 44 K CB -0.156 32.338 32.500 -0.010 0.000 0.716 44 K HN 0.776 nan 8.250 nan 0.000 0.450 45 E N 1.373 121.553 120.200 -0.033 0.000 2.268 45 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 45 E C 1.818 178.369 176.600 -0.081 0.000 0.995 45 E CA 0.817 57.191 56.400 -0.043 0.000 0.836 45 E CB -0.503 29.181 29.700 -0.028 0.000 0.763 45 E HN 0.350 nan 8.360 nan 0.000 0.491 46 L N 0.639 121.793 121.223 -0.115 0.000 2.554 46 L HA 0.185 4.525 4.340 -0.001 0.000 0.226 46 L C 1.104 177.886 176.870 -0.147 0.000 1.137 46 L CA 0.113 54.834 54.840 -0.197 0.000 0.863 46 L CB -0.243 41.639 42.059 -0.295 0.000 0.985 46 L HN 0.003 nan 8.230 nan 0.000 0.451 47 L N 0.129 121.298 121.223 -0.090 0.000 2.344 47 L HA 0.432 4.772 4.340 -0.001 0.000 0.272 47 L C -0.079 176.760 176.870 -0.053 0.000 1.035 47 L CA -0.531 54.269 54.840 -0.066 0.000 0.807 47 L CB 1.739 43.772 42.059 -0.044 0.000 1.237 47 L HN -0.043 nan 8.230 nan 0.000 0.442 48 L N 0.639 121.836 121.223 -0.043 0.000 2.376 48 L HA 0.388 4.728 4.340 -0.001 0.000 0.267 48 L C -0.125 176.733 176.870 -0.020 0.000 1.035 48 L CA -0.881 53.940 54.840 -0.032 0.000 0.800 48 L CB 1.186 43.226 42.059 -0.031 0.000 1.290 48 L HN 0.485 nan 8.230 nan 0.000 0.462 49 Q N 1.557 121.349 119.800 -0.013 0.000 2.296 49 Q HA 0.228 4.568 4.340 -0.001 0.000 0.263 49 Q C -2.334 173.665 176.000 -0.001 0.000 1.026 49 Q CA -1.307 54.493 55.803 -0.005 0.000 0.912 49 Q CB 0.700 29.438 28.738 -0.001 0.000 1.198 49 Q HN 0.105 nan 8.270 nan 0.000 0.407 50 P HA 0.039 nan 4.420 nan 0.000 0.267 50 P C -1.276 176.033 177.300 0.016 0.000 1.205 50 P CA -0.205 62.898 63.100 0.005 0.000 0.765 50 P CB 0.630 32.335 31.700 0.008 0.000 0.828 51 V N 0.318 120.243 119.914 0.019 0.000 3.001 51 V HA 0.851 4.971 4.120 -0.001 0.000 0.314 51 V C -0.602 175.521 176.094 0.049 0.000 1.099 51 V CA -0.534 61.785 62.300 0.032 0.000 0.989 51 V CB 2.309 34.148 31.823 0.027 0.000 1.040 51 V HN 0.442 nan 8.190 nan 0.000 0.434 52 T N 3.613 118.208 114.554 0.068 0.000 2.886 52 T HA 0.785 5.134 4.350 -0.001 0.000 0.292 52 T C -0.913 173.854 174.700 0.111 0.000 1.012 52 T CA -0.101 62.061 62.100 0.103 0.000 0.982 52 T CB 1.435 70.375 68.868 0.120 0.000 1.018 52 T HN 0.667 nan 8.240 nan 0.000 0.451 53 I N 2.888 123.549 120.570 0.150 0.000 2.418 53 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 53 I C 0.226 176.521 176.117 0.297 0.000 1.008 53 I CA -0.424 60.988 61.300 0.187 0.000 1.104 53 I CB 1.848 39.942 38.000 0.157 0.000 1.264 53 I HN 0.688 nan 8.210 nan 0.000 0.438 54 S N 5.362 121.188 115.700 0.210 0.000 2.503 54 S HA 0.598 5.068 4.470 -0.001 0.000 0.301 54 S C 0.525 175.097 174.600 -0.047 0.000 1.087 54 S CA -0.843 57.421 58.200 0.107 0.000 1.042 54 S CB 2.439 65.665 63.200 0.042 0.000 1.043 54 S HN 0.719 nan 8.310 nan 0.000 0.489 55 R N 1.328 121.580 120.500 -0.413 0.000 2.206 55 R HA 0.150 4.489 4.340 -0.001 0.000 0.198 55 R C -0.203 175.942 176.300 -0.258 0.000 0.986 55 R CA 1.137 56.915 56.100 -0.538 0.000 1.029 55 R CB -0.113 29.480 30.300 -1.179 0.000 0.966 55 R HN 0.915 nan 8.270 nan 0.000 0.487 56 N N -2.211 116.368 118.700 -0.203 0.000 3.441 56 N HA -0.117 4.623 4.740 -0.001 0.000 0.313 56 N C -0.272 175.186 175.510 -0.086 0.000 1.526 56 N CA -0.461 52.518 53.050 -0.118 0.000 0.871 56 N CB 0.151 38.568 38.487 -0.116 0.000 1.779 56 N HN -0.018 nan 8.380 nan 0.000 0.529 57 E N -0.840 119.322 120.200 -0.063 0.000 2.338 57 E HA -0.006 4.344 4.350 -0.001 0.000 0.197 57 E C 0.552 177.118 176.600 -0.056 0.000 1.007 57 E CA 0.707 57.078 56.400 -0.050 0.000 0.849 57 E CB 0.008 29.684 29.700 -0.039 0.000 0.774 57 E HN 0.345 nan 8.360 nan 0.000 0.506 58 K N 0.970 121.331 120.400 -0.065 0.000 2.225 58 K HA 0.151 4.471 4.320 -0.001 0.000 0.204 58 K C 0.349 176.914 176.600 -0.058 0.000 1.047 58 K CA 0.400 56.650 56.287 -0.061 0.000 0.970 58 K CB 0.251 32.721 32.500 -0.051 0.000 0.939 58 K HN 0.141 nan 8.250 nan 0.000 0.472 59 E N 2.464 122.616 120.200 -0.080 0.000 2.259 59 E HA 0.101 4.451 4.350 -0.001 0.000 0.281 59 E C -0.343 176.230 176.600 -0.045 0.000 1.037 59 E CA 0.079 56.438 56.400 -0.068 0.000 0.854 59 E CB 0.728 30.323 29.700 -0.175 0.000 1.051 59 E HN 0.141 nan 8.360 nan 0.000 0.409 60 K N -0.596 119.900 120.400 0.159 0.000 2.617 60 K HA 0.667 4.986 4.320 -0.001 0.000 0.293 60 K C -1.513 175.326 176.600 0.398 0.000 1.034 60 K CA -0.960 55.500 56.287 0.289 0.000 0.884 60 K CB 1.421 34.029 32.500 0.181 0.000 1.541 60 K HN 0.181 nan 8.250 nan 0.000 0.409 61 V N 1.278 121.404 119.914 0.353 0.000 2.623 61 V HA 0.389 4.508 4.120 -0.001 0.000 0.304 61 V C -1.573 174.626 176.094 0.176 0.000 1.054 61 V CA -0.838 61.612 62.300 0.251 0.000 0.882 61 V CB 1.664 33.569 31.823 0.136 0.000 1.002 61 V HN 0.685 nan 8.190 nan 0.000 0.424 62 L N 6.617 127.874 121.223 0.057 0.000 2.287 62 L HA 0.683 5.022 4.340 -0.001 0.000 0.287 62 L C -0.717 176.112 176.870 -0.068 0.000 1.022 62 L CA 0.227 55.044 54.840 -0.038 0.000 0.814 62 L CB 1.077 42.980 42.059 -0.260 0.000 1.217 62 L HN 0.572 nan 8.230 nan 0.000 0.420 63 I N 5.053 125.611 120.570 -0.021 0.000 2.390 63 I HA 0.326 4.495 4.170 -0.001 0.000 0.283 63 I C -0.590 175.514 176.117 -0.021 0.000 1.016 63 I CA -0.406 60.882 61.300 -0.020 0.000 1.151 63 I CB 1.301 39.300 38.000 -0.001 0.000 1.293 63 I HN 0.612 nan 8.210 nan 0.000 0.458 64 E N 5.106 125.288 120.200 -0.031 0.000 2.092 64 E HA 0.509 4.858 4.350 -0.001 0.000 0.271 64 E C 0.127 176.715 176.600 -0.021 0.000 0.919 64 E CA -0.481 55.903 56.400 -0.026 0.000 0.760 64 E CB 1.940 31.620 29.700 -0.034 0.000 1.106 64 E HN 0.704 nan 8.360 nan 0.000 0.408 65 G N 1.522 110.309 108.800 -0.021 0.000 2.552 65 G HA2 0.651 4.611 3.960 -0.001 0.000 0.318 65 G HA3 0.651 4.611 3.960 -0.001 0.000 0.318 65 G C -0.483 174.393 174.900 -0.039 0.000 1.240 65 G CA -0.373 44.712 45.100 -0.025 0.000 1.002 65 G HN 0.518 nan 8.290 nan 0.000 0.493 66 S N -1.566 114.104 115.700 -0.051 0.000 2.636 66 S HA 0.257 4.726 4.470 -0.001 0.000 0.266 66 S C 0.840 175.375 174.600 -0.108 0.000 1.147 66 S CA -0.269 57.881 58.200 -0.084 0.000 0.815 66 S CB 0.797 63.948 63.200 -0.080 0.000 1.119 66 S HN 0.766 nan 8.310 nan 0.000 0.470 67 I N 1.159 121.622 120.570 -0.179 0.000 2.335 67 I HA -0.189 3.980 4.170 -0.001 0.000 0.251 67 I C 1.179 177.216 176.117 -0.135 0.000 1.129 67 I CA 2.193 63.373 61.300 -0.200 0.000 1.402 67 I CB -0.213 37.542 38.000 -0.407 0.000 1.069 67 I HN 0.826 nan 8.210 nan 0.000 0.424 68 N N -0.572 118.057 118.700 -0.118 0.000 2.241 68 N HA 0.095 4.835 4.740 -0.001 0.000 0.238 68 N C -0.724 174.751 175.510 -0.057 0.000 1.244 68 N CA 0.299 53.303 53.050 -0.078 0.000 0.880 68 N CB 0.407 38.870 38.487 -0.041 0.000 1.179 68 N HN 0.262 nan 8.380 nan 0.000 0.513 69 S N -1.725 113.954 115.700 -0.035 0.000 2.614 69 S HA 0.569 5.039 4.470 -0.001 0.000 0.280 69 S C -1.471 173.131 174.600 0.004 0.000 1.111 69 S CA -0.830 57.372 58.200 0.004 0.000 0.847 69 S CB 1.271 64.488 63.200 0.030 0.000 1.079 69 S HN -0.038 nan 8.310 nan 0.000 0.452 70 V N 1.231 121.160 119.914 0.024 0.000 2.656 70 V HA 0.698 4.818 4.120 -0.001 0.000 0.307 70 V C -0.150 175.960 176.094 0.025 0.000 1.051 70 V CA -0.748 61.560 62.300 0.014 0.000 0.893 70 V CB 1.902 33.730 31.823 0.009 0.000 0.999 70 V HN 0.992 nan 8.190 nan 0.000 0.426 71 R N 2.686 123.189 120.500 0.007 0.000 2.310 71 R HA 0.736 5.075 4.340 -0.001 0.000 0.324 71 R C -1.643 174.649 176.300 -0.012 0.000 0.955 71 R CA -0.307 55.793 56.100 -0.001 0.000 0.830 71 R CB 1.627 31.910 30.300 -0.029 0.000 1.154 71 R HN 0.574 nan 8.270 nan 0.000 0.458 72 V N 3.797 123.732 119.914 0.035 0.000 2.378 72 V HA 0.364 4.484 4.120 -0.001 0.000 0.288 72 V C -0.553 175.549 176.094 0.014 0.000 1.016 72 V CA -0.532 61.798 62.300 0.050 0.000 0.840 72 V CB 1.739 33.647 31.823 0.142 0.000 0.994 72 V HN 0.804 nan 8.190 nan 0.000 0.431 73 S N 6.015 121.632 115.700 -0.138 0.000 2.472 73 S HA 0.756 5.225 4.470 -0.001 0.000 0.303 73 S C -0.458 174.121 174.600 -0.036 0.000 1.099 73 S CA -0.469 57.578 58.200 -0.255 0.000 1.077 73 S CB 1.447 64.172 63.200 -0.792 0.000 1.031 73 S HN 0.533 nan 8.310 nan 0.000 0.487 74 I N 1.767 122.434 120.570 0.160 0.000 2.545 74 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 74 I C -0.210 176.127 176.117 0.367 0.000 1.040 74 I CA -1.034 60.452 61.300 0.310 0.000 1.068 74 I CB 1.875 40.043 38.000 0.281 0.000 1.251 74 I HN 0.654 nan 8.210 nan 0.000 0.424 75 A N 6.339 129.361 122.820 0.335 0.000 2.253 75 A HA 0.635 4.955 4.320 -0.001 0.000 0.316 75 A C -0.328 177.335 177.584 0.133 0.000 1.327 75 A CA -0.443 51.687 52.037 0.154 0.000 0.917 75 A CB 0.423 19.435 19.000 0.021 0.000 1.162 75 A HN 0.463 nan 8.150 nan 0.000 0.535 76 V N 3.350 123.327 119.914 0.104 0.000 2.649 76 V HA 0.142 4.261 4.120 -0.001 0.000 0.292 76 V C 0.912 177.037 176.094 0.052 0.000 1.055 76 V CA -0.590 61.762 62.300 0.086 0.000 1.023 76 V CB 1.317 33.185 31.823 0.075 0.000 0.992 76 V HN 0.909 nan 8.190 nan 0.000 0.480 77 K N 4.123 124.549 120.400 0.044 0.000 2.447 77 K HA 0.125 4.445 4.320 -0.001 0.000 0.281 77 K C -0.469 176.141 176.600 0.017 0.000 1.031 77 K CA 0.246 56.544 56.287 0.018 0.000 1.019 77 K CB 0.191 32.699 32.500 0.012 0.000 0.918 77 K HN 0.739 nan 8.250 nan 0.000 0.476 78 Q N 3.454 123.259 119.800 0.008 0.000 2.695 78 Q HA 0.223 4.563 4.340 -0.001 0.000 0.246 78 Q C 0.099 176.098 176.000 -0.002 0.000 0.961 78 Q CA -0.444 55.365 55.803 0.009 0.000 0.708 78 Q CB 1.868 30.617 28.738 0.018 0.000 1.282 78 Q HN 0.816 nan 8.270 nan 0.000 0.482 79 A N 2.467 125.285 122.820 -0.004 0.000 1.845 79 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 79 A C 0.637 178.215 177.584 -0.009 0.000 1.195 79 A CA 2.021 54.053 52.037 -0.009 0.000 0.616 79 A CB -0.067 18.927 19.000 -0.010 0.000 0.832 79 A HN 0.741 nan 8.150 nan 0.000 0.443 80 D N -3.392 117.004 120.400 -0.007 0.000 2.585 80 D HA 0.359 4.998 4.640 -0.001 0.000 0.254 80 D C 0.429 176.725 176.300 -0.006 0.000 1.067 80 D CA -0.435 53.560 54.000 -0.008 0.000 1.090 80 D CB 0.111 40.905 40.800 -0.009 0.000 1.408 80 D HN 0.175 nan 8.370 nan 0.000 0.554 81 E N -0.709 119.486 120.200 -0.008 0.000 2.086 81 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 81 E C 1.754 178.351 176.600 -0.005 0.000 1.012 81 E CA 1.067 57.461 56.400 -0.009 0.000 0.812 81 E CB -0.201 29.492 29.700 -0.012 0.000 0.743 81 E HN 0.395 nan 8.360 nan 0.000 0.453 82 I N 1.715 122.281 120.570 -0.006 0.000 2.208 82 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 82 I C 1.981 178.099 176.117 0.002 0.000 1.097 82 I CA 1.649 62.946 61.300 -0.005 0.000 1.363 82 I CB -0.115 37.879 38.000 -0.011 0.000 1.051 82 I HN 0.060 nan 8.210 nan 0.000 0.413 83 E N -0.036 120.165 120.200 0.002 0.000 2.106 83 E HA -0.277 4.072 4.350 -0.001 0.000 0.192 83 E C 2.179 178.797 176.600 0.031 0.000 0.984 83 E CA 1.172 57.578 56.400 0.011 0.000 0.806 83 E CB -0.195 29.509 29.700 0.005 0.000 0.750 83 E HN 0.445 nan 8.360 nan 0.000 0.458 84 K N 1.195 121.611 120.400 0.026 0.000 2.063 84 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 84 K C 2.211 178.850 176.600 0.066 0.000 1.048 84 K CA 1.724 58.034 56.287 0.038 0.000 0.928 84 K CB -0.173 32.334 32.500 0.012 0.000 0.713 84 K HN 0.161 nan 8.250 nan 0.000 0.442 85 I N -1.305 119.292 120.570 0.045 0.000 2.500 85 I HA -0.081 4.089 4.170 -0.001 0.000 0.252 85 I C 1.836 178.016 176.117 0.105 0.000 1.142 85 I CA 1.001 62.340 61.300 0.064 0.000 1.451 85 I CB -0.248 37.765 38.000 0.023 0.000 1.093 85 I HN 0.038 nan 8.210 nan 0.000 0.430 86 L N 0.124 121.389 121.223 0.070 0.000 2.109 86 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 86 L C 2.817 179.763 176.870 0.127 0.000 1.086 86 L CA 1.428 56.304 54.840 0.060 0.000 0.760 86 L CB -0.525 41.535 42.059 0.002 0.000 0.910 86 L HN 0.616 nan 8.230 nan 0.000 0.437 87 C N -0.818 118.565 119.300 0.137 0.000 2.429 87 C HA -0.230 4.230 4.460 -0.001 0.000 0.277 87 C C 2.913 178.016 174.990 0.190 0.000 1.262 87 C CA 0.924 60.048 59.018 0.176 0.000 1.733 87 C CB -0.962 26.853 27.740 0.125 0.000 2.010 87 C HN 0.580 nan 8.230 nan 0.000 0.483 88 H N 0.709 119.832 119.070 0.089 0.000 2.353 88 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 88 H C 2.174 177.566 175.328 0.107 0.000 1.090 88 H CA 1.919 58.013 56.048 0.077 0.000 1.327 88 H CB -0.188 29.604 29.762 0.050 0.000 1.383 88 H HN 0.561 nan 8.280 nan 0.000 0.508 89 K N -0.467 120.069 120.400 0.226 0.000 2.097 89 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 89 K C 2.099 178.850 176.600 0.252 0.000 1.050 89 K CA 0.946 57.353 56.287 0.201 0.000 0.938 89 K CB -0.190 32.415 32.500 0.175 0.000 0.718 89 K HN 0.125 nan 8.250 nan 0.000 0.442 90 F N 1.767 121.742 119.950 0.042 0.000 2.186 90 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 90 F C 1.918 177.773 175.800 0.093 0.000 1.090 90 F CA 1.162 59.188 58.000 0.042 0.000 1.307 90 F CB -0.086 38.904 39.000 -0.017 0.000 1.019 90 F HN -0.067 nan 8.300 nan 0.000 0.489 91 M N -0.343 119.265 119.600 0.015 0.000 2.200 91 M HA -0.087 4.393 4.480 -0.001 0.000 0.265 91 M C 2.319 178.558 176.300 -0.103 0.000 1.066 91 M CA 1.229 56.449 55.300 -0.134 0.000 1.127 91 M CB -1.423 31.095 32.600 -0.135 0.000 1.379 91 M HN 0.132 nan 8.290 nan 0.000 0.420 92 R N -0.337 120.113 120.500 -0.084 0.000 2.115 92 R HA -0.152 4.187 4.340 -0.001 0.000 0.230 92 R C 2.172 178.489 176.300 0.030 0.000 1.111 92 R CA 1.107 57.166 56.100 -0.070 0.000 0.976 92 R CB -0.354 29.897 30.300 -0.082 0.000 0.870 92 R HN 0.227 nan 8.270 nan 0.000 0.445 93 F N 0.823 120.776 119.950 0.005 0.000 2.095 93 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 93 F C 1.977 177.804 175.800 0.045 0.000 1.104 93 F CA 1.823 59.864 58.000 0.070 0.000 1.232 93 F CB -0.022 39.096 39.000 0.196 0.000 0.987 93 F HN -0.011 nan 8.300 nan 0.000 0.475 94 M N -0.757 118.968 119.600 0.210 0.000 2.200 94 M HA -0.184 4.295 4.480 -0.001 0.000 0.265 94 M C 2.226 178.465 176.300 -0.102 0.000 1.066 94 M CA 1.442 56.799 55.300 0.096 0.000 1.127 94 M CB -0.391 32.226 32.600 0.029 0.000 1.379 94 M HN 0.224 nan 8.290 nan 0.000 0.420 95 M N -0.365 119.147 119.600 -0.147 0.000 2.229 95 M HA -0.185 4.295 4.480 -0.001 0.000 0.264 95 M C 2.319 178.541 176.300 -0.130 0.000 1.063 95 M CA 1.402 56.598 55.300 -0.174 0.000 1.114 95 M CB -0.342 32.158 32.600 -0.166 0.000 1.387 95 M HN 0.347 nan 8.290 nan 0.000 0.420 96 M N -0.014 119.508 119.600 -0.130 0.000 2.460 96 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 96 M C 0.852 177.078 176.300 -0.123 0.000 1.071 96 M CA 1.573 56.797 55.300 -0.126 0.000 1.096 96 M CB 0.063 32.569 32.600 -0.156 0.000 1.408 96 M HN 0.089 nan 8.290 nan 0.000 0.463 97 R N -0.535 119.891 120.500 -0.123 0.000 2.609 97 R HA 0.296 4.636 4.340 -0.001 0.000 0.326 97 R C 1.508 177.814 176.300 0.010 0.000 1.090 97 R CA 0.189 56.253 56.100 -0.061 0.000 1.072 97 R CB 0.090 30.351 30.300 -0.065 0.000 1.330 97 R HN 0.289 nan 8.270 nan 0.000 0.572 98 A N 1.363 124.160 122.820 -0.038 0.000 2.024 98 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 98 A C 1.782 179.385 177.584 0.032 0.000 1.164 98 A CA 1.321 53.332 52.037 -0.044 0.000 0.643 98 A CB -0.089 18.855 19.000 -0.094 0.000 0.806 98 A HN 0.366 nan 8.150 nan 0.000 0.451 99 E N -0.163 120.063 120.200 0.043 0.000 2.150 99 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 99 E C 1.380 178.056 176.600 0.128 0.000 0.985 99 E CA 1.000 57.451 56.400 0.086 0.000 0.814 99 E CB -0.125 29.610 29.700 0.058 0.000 0.752 99 E HN 0.588 nan 8.360 nan 0.000 0.466 100 N N -0.089 118.660 118.700 0.082 0.000 2.409 100 N HA -0.073 4.666 4.740 -0.001 0.000 0.179 100 N C 0.211 175.643 175.510 -0.130 0.000 1.032 100 N CA 0.600 53.679 53.050 0.048 0.000 0.898 100 N CB 0.135 38.636 38.487 0.023 0.000 0.971 100 N HN 0.099 nan 8.380 nan 0.000 0.441 101 F N 1.940 121.712 119.950 -0.297 0.000 2.883 101 F HA 0.123 4.650 4.527 -0.001 0.000 0.312 101 F C 0.359 175.868 175.800 -0.484 0.000 1.246 101 F CA -1.085 56.626 58.000 -0.483 0.000 1.238 101 F CB -0.306 38.563 39.000 -0.219 0.000 1.195 101 F HN -0.167 nan 8.300 nan 0.000 0.526 102 F N 0.278 120.331 119.950 0.171 0.000 2.457 102 F HA -0.220 4.306 4.527 -0.001 0.000 0.294 102 F C 1.450 177.254 175.800 0.005 0.000 1.078 102 F CA 0.719 58.785 58.000 0.110 0.000 1.484 102 F CB -1.614 37.474 39.000 0.148 0.000 1.115 102 F HN 0.280 nan 8.300 nan 0.000 0.603 103 I N -2.726 117.854 120.570 0.018 0.000 4.082 103 I HA 0.311 4.481 4.170 -0.001 0.000 0.337 103 I C 0.226 176.370 176.117 0.045 0.000 1.352 103 I CA -0.224 61.037 61.300 -0.065 0.000 1.097 103 I CB 0.078 37.984 38.000 -0.155 0.000 1.048 103 I HN -0.012 nan 8.210 nan 0.000 0.393 104 L N 2.644 123.798 121.223 -0.115 0.000 2.334 104 L HA 0.460 4.800 4.340 -0.001 0.000 0.277 104 L C 0.410 177.141 176.870 -0.232 0.000 1.075 104 L CA -0.385 54.237 54.840 -0.363 0.000 0.804 104 L CB 1.173 42.791 42.059 -0.734 0.000 1.174 104 L HN 0.226 nan 8.230 nan 0.000 0.438 105 R N 2.098 122.444 120.500 -0.256 0.000 2.615 105 R HA 0.204 4.544 4.340 -0.001 0.000 0.270 105 R C 0.780 176.976 176.300 -0.172 0.000 1.081 105 R CA -0.448 55.558 56.100 -0.157 0.000 1.154 105 R CB 0.853 31.068 30.300 -0.142 0.000 1.063 105 R HN 0.558 nan 8.270 nan 0.000 0.519 106 R N 0.913 121.347 120.500 -0.110 0.000 2.236 106 R HA -0.007 4.333 4.340 -0.001 0.000 0.208 106 R C 0.052 176.290 176.300 -0.102 0.000 1.036 106 R CA 1.090 57.129 56.100 -0.102 0.000 1.001 106 R CB 0.206 30.468 30.300 -0.062 0.000 0.896 106 R HN 0.372 nan 8.270 nan 0.000 0.464 107 K N -0.092 120.250 120.400 -0.096 0.000 2.502 107 K HA 0.354 4.674 4.320 -0.001 0.000 0.257 107 K C -2.819 173.731 176.600 -0.085 0.000 0.938 107 K CA -2.074 54.166 56.287 -0.079 0.000 0.819 107 K CB 2.479 34.953 32.500 -0.043 0.000 1.333 107 K HN -0.257 nan 8.250 nan 0.000 0.434 108 P HA 0.126 nan 4.420 nan 0.000 0.274 108 P C -0.634 176.662 177.300 -0.007 0.000 1.237 108 P CA -0.674 62.397 63.100 -0.050 0.000 0.793 108 P CB 0.589 32.286 31.700 -0.006 0.000 0.977 109 V N 1.378 121.287 119.914 -0.008 0.000 2.637 109 V HA -0.013 4.107 4.120 -0.001 0.000 0.296 109 V C 0.925 177.108 176.094 0.147 0.000 1.046 109 V CA -0.098 62.213 62.300 0.019 0.000 1.066 109 V CB 0.089 31.860 31.823 -0.086 0.000 0.968 109 V HN 0.606 nan 8.190 nan 0.000 0.483 110 E N 3.390 123.664 120.200 0.123 0.000 2.585 110 E HA 0.243 4.593 4.350 -0.001 0.000 0.252 110 E C 1.035 177.758 176.600 0.206 0.000 0.981 110 E CA 0.908 57.387 56.400 0.131 0.000 0.943 110 E CB -0.151 29.597 29.700 0.080 0.000 0.923 110 E HN 1.008 nan 8.360 nan 0.000 0.486 111 G N 3.334 112.211 108.800 0.129 0.000 2.192 111 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.193 111 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.193 111 G C -0.833 173.862 174.900 -0.342 0.000 0.999 111 G CA -0.010 45.049 45.100 -0.070 0.000 0.659 111 G HN 0.482 nan 8.290 nan 0.000 0.503 112 Y N -0.097 120.212 120.300 0.016 0.000 2.605 112 Y HA 0.568 5.117 4.550 -0.001 0.000 0.343 112 Y C 0.736 176.640 175.900 0.007 0.000 1.036 112 Y CA -1.010 57.101 58.100 0.017 0.000 1.065 112 Y CB 1.014 39.482 38.460 0.013 0.000 1.288 112 Y HN -0.064 nan 8.280 nan 0.000 0.481 113 D N 0.477 120.975 120.400 0.163 0.000 2.249 113 D HA 0.091 4.731 4.640 -0.001 0.000 0.205 113 D C -0.150 176.159 176.300 0.014 0.000 0.962 113 D CA 1.496 55.543 54.000 0.079 0.000 0.860 113 D CB 1.042 41.888 40.800 0.076 0.000 0.955 113 D HN 0.369 nan 8.370 nan 0.000 0.505 114 I N -0.538 120.036 120.570 0.007 0.000 2.908 114 I HA 0.170 4.339 4.170 -0.001 0.000 0.300 114 I C -1.672 174.305 176.117 -0.235 0.000 1.385 114 I CA -0.242 60.967 61.300 -0.151 0.000 1.004 114 I CB 2.363 40.260 38.000 -0.171 0.000 1.309 114 I HN -0.360 nan 8.210 nan 0.000 0.449 115 S N 4.681 120.141 115.700 -0.400 0.000 2.549 115 S HA 0.706 5.175 4.470 -0.001 0.000 0.280 115 S C -1.246 173.004 174.600 -0.584 0.000 1.109 115 S CA -0.389 57.578 58.200 -0.387 0.000 0.905 115 S CB 1.323 64.393 63.200 -0.216 0.000 1.081 115 S HN 0.375 nan 8.310 nan 0.000 0.477 116 F N 1.589 121.435 119.950 -0.173 0.000 2.507 116 F HA 0.721 5.248 4.527 -0.001 0.000 0.327 116 F C -0.297 175.436 175.800 -0.113 0.000 1.068 116 F CA -0.970 56.922 58.000 -0.179 0.000 0.965 116 F CB 1.307 40.204 39.000 -0.172 0.000 1.192 116 F HN 0.322 nan 8.300 nan 0.000 0.476 117 L N 4.299 125.593 121.223 0.118 0.000 2.485 117 L HA 0.541 4.881 4.340 -0.001 0.000 0.260 117 L C -1.337 175.610 176.870 0.130 0.000 0.998 117 L CA -0.193 54.704 54.840 0.096 0.000 0.883 117 L CB 0.581 42.687 42.059 0.078 0.000 1.196 117 L HN 0.444 nan 8.230 nan 0.000 0.443 118 I N 4.070 124.709 120.570 0.114 0.000 2.315 118 I HA 0.420 4.590 4.170 -0.001 0.000 0.291 118 I C 0.654 176.929 176.117 0.264 0.000 1.006 118 I CA -0.299 61.093 61.300 0.153 0.000 1.265 118 I CB 1.622 39.644 38.000 0.037 0.000 1.387 118 I HN 0.686 nan 8.210 nan 0.000 0.475 119 T N 1.401 116.266 114.554 0.519 0.000 2.937 119 T HA 0.201 4.550 4.350 -0.001 0.000 0.283 119 T C 1.180 175.887 174.700 0.012 0.000 1.012 119 T CA -0.858 61.338 62.100 0.160 0.000 0.997 119 T CB 1.362 70.282 68.868 0.087 0.000 1.136 119 T HN 0.660 nan 8.240 nan 0.000 0.551 120 N N 0.500 119.090 118.700 -0.183 0.000 2.223 120 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 120 N C 1.530 176.854 175.510 -0.310 0.000 1.016 120 N CA 1.351 54.239 53.050 -0.270 0.000 0.863 120 N CB -0.760 37.491 38.487 -0.392 0.000 0.983 120 N HN 0.675 nan 8.380 nan 0.000 0.429 121 F N 1.142 121.012 119.950 -0.134 0.000 2.171 121 F HA -0.089 4.437 4.527 -0.000 0.000 0.300 121 F C 2.370 178.047 175.800 -0.205 0.000 1.090 121 F CA 1.403 59.282 58.000 -0.202 0.000 1.293 121 F CB -0.488 38.338 39.000 -0.289 0.000 1.013 121 F HN 0.162 nan 8.300 nan 0.000 0.486 122 H N -0.946 118.173 119.070 0.082 0.000 2.357 122 H HA -0.116 4.440 4.556 -0.001 0.000 0.301 122 H C 2.318 177.631 175.328 -0.025 0.000 1.082 122 H CA 1.750 57.807 56.048 0.014 0.000 1.342 122 H CB -0.455 29.336 29.762 0.048 0.000 1.389 122 H HN 0.201 nan 8.280 nan 0.000 0.511 123 T N -1.112 113.498 114.554 0.092 0.000 3.113 123 T HA -0.043 4.306 4.350 -0.001 0.000 0.263 123 T C 1.495 176.186 174.700 -0.016 0.000 1.143 123 T CA 0.847 62.964 62.100 0.029 0.000 1.090 123 T CB 0.078 68.957 68.868 0.018 0.000 0.922 123 T HN 0.445 nan 8.240 nan 0.000 0.521 124 E N 1.193 121.375 120.200 -0.030 0.000 2.250 124 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 124 E C 2.131 178.686 176.600 -0.074 0.000 0.986 124 E CA 0.548 56.921 56.400 -0.046 0.000 0.849 124 E CB 0.120 29.801 29.700 -0.032 0.000 0.797 124 E HN 0.707 nan 8.360 nan 0.000 0.482 125 Q N -0.378 119.375 119.800 -0.078 0.000 2.247 125 Q HA 0.265 4.604 4.340 -0.001 0.000 0.211 125 Q C 0.389 176.280 176.000 -0.182 0.000 0.861 125 Q CA 0.174 55.901 55.803 -0.127 0.000 0.949 125 Q CB 0.918 29.588 28.738 -0.114 0.000 1.115 125 Q HN 0.165 nan 8.270 nan 0.000 0.507 126 M N 0.691 120.193 119.600 -0.162 0.000 2.446 126 M HA 0.368 4.847 4.480 -0.001 0.000 0.294 126 M C -1.471 174.728 176.300 -0.168 0.000 1.158 126 M CA -0.889 54.303 55.300 -0.181 0.000 0.899 126 M CB 2.469 35.039 32.600 -0.050 0.000 1.687 126 M HN -0.044 nan 8.290 nan 0.000 0.455 127 Y N 2.507 122.798 120.300 -0.014 0.000 2.650 127 Y HA -0.034 4.515 4.550 -0.001 0.000 0.331 127 Y C 1.558 177.442 175.900 -0.027 0.000 1.165 127 Y CA 0.069 58.178 58.100 0.014 0.000 1.473 127 Y CB 0.305 38.751 38.460 -0.023 0.000 1.224 127 Y HN 0.615 nan 8.280 nan 0.000 0.533 128 K N 2.499 123.012 120.400 0.189 0.000 2.211 128 K HA -0.247 4.073 4.320 -0.001 0.000 0.204 128 K C 1.398 178.068 176.600 0.116 0.000 1.047 128 K CA 1.984 58.341 56.287 0.115 0.000 0.935 128 K CB -0.380 32.181 32.500 0.102 0.000 0.728 128 K HN 0.860 nan 8.250 nan 0.000 0.452 129 H N 0.707 119.834 119.070 0.095 0.000 2.524 129 H HA 0.130 4.686 4.556 -0.001 0.000 0.282 129 H C 1.103 176.471 175.328 0.066 0.000 1.016 129 H CA 0.610 56.694 56.048 0.059 0.000 1.270 129 H CB 0.052 29.834 29.762 0.034 0.000 1.394 129 H HN 0.140 nan 8.280 nan 0.000 0.568 130 K N 0.623 120.773 120.400 -0.416 0.000 2.262 130 K HA 0.136 4.456 4.320 -0.001 0.000 0.200 130 K C 2.426 178.999 176.600 -0.044 0.000 1.049 130 K CA 0.080 56.210 56.287 -0.262 0.000 0.979 130 K CB 0.353 32.711 32.500 -0.237 0.000 0.773 130 K HN 0.312 nan 8.250 nan 0.000 0.474 131 L N 0.549 121.758 121.223 -0.023 0.000 2.095 131 L HA -0.106 4.233 4.340 -0.001 0.000 0.204 131 L C 2.322 179.205 176.870 0.023 0.000 1.080 131 L CA 0.580 55.420 54.840 0.001 0.000 0.759 131 L CB -0.415 41.625 42.059 -0.032 0.000 0.914 131 L HN -0.155 nan 8.230 nan 0.000 0.439 132 V N -0.110 119.811 119.914 0.012 0.000 2.392 132 V HA -0.302 3.818 4.120 -0.001 0.000 0.249 132 V C 2.075 178.184 176.094 0.025 0.000 1.059 132 V CA 1.835 64.141 62.300 0.010 0.000 1.051 132 V CB -0.504 31.337 31.823 0.030 0.000 0.658 132 V HN 0.447 nan 8.190 nan 0.000 0.455 133 D N -0.710 119.714 120.400 0.039 0.000 2.144 133 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 133 D C 1.893 178.242 176.300 0.082 0.000 0.978 133 D CA 1.187 55.216 54.000 0.047 0.000 0.833 133 D CB -0.221 40.594 40.800 0.024 0.000 0.961 133 D HN 0.483 nan 8.370 nan 0.000 0.470 134 F N 1.376 121.311 119.950 -0.026 0.000 2.134 134 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 134 F C 2.171 177.994 175.800 0.038 0.000 1.097 134 F CA 0.931 58.944 58.000 0.021 0.000 1.264 134 F CB -0.096 38.872 39.000 -0.053 0.000 1.001 134 F HN -0.237 nan 8.300 nan 0.000 0.479 135 V N 0.576 120.495 119.914 0.008 0.000 2.407 135 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 135 V C 2.341 178.428 176.094 -0.011 0.000 1.055 135 V CA 1.347 63.567 62.300 -0.134 0.000 1.049 135 V CB -0.564 31.133 31.823 -0.209 0.000 0.662 135 V HN 0.314 nan 8.190 nan 0.000 0.455 136 I N -0.032 120.536 120.570 -0.003 0.000 2.333 136 I HA -0.159 4.010 4.170 -0.001 0.000 0.246 136 I C 2.419 178.547 176.117 0.017 0.000 1.106 136 I CA 1.879 63.183 61.300 0.005 0.000 1.411 136 I CB -1.560 36.441 38.000 0.003 0.000 1.082 136 I HN 0.439 nan 8.210 nan 0.000 0.420 137 H N 0.864 119.877 119.070 -0.095 0.000 2.387 137 H HA -0.264 4.292 4.556 -0.001 0.000 0.299 137 H C 2.129 177.371 175.328 -0.143 0.000 1.099 137 H CA 1.913 57.887 56.048 -0.124 0.000 1.315 137 H CB -0.391 29.271 29.762 -0.166 0.000 1.380 137 H HN 0.200 nan 8.280 nan 0.000 0.513 138 F N 0.283 119.995 119.950 -0.396 0.000 2.102 138 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 138 F C 2.306 178.017 175.800 -0.148 0.000 1.105 138 F CA 1.692 59.487 58.000 -0.342 0.000 1.239 138 F CB -0.289 38.561 39.000 -0.250 0.000 0.991 138 F HN 0.192 nan 8.300 nan 0.000 0.474 139 M N 0.009 119.638 119.600 0.049 0.000 2.117 139 M HA -0.217 4.263 4.480 -0.001 0.000 0.262 139 M C 2.065 178.308 176.300 -0.095 0.000 1.065 139 M CA 1.993 57.294 55.300 0.003 0.000 1.114 139 M CB -0.516 32.133 32.600 0.083 0.000 1.361 139 M HN 0.163 nan 8.290 nan 0.000 0.408 140 E N -0.152 119.981 120.200 -0.112 0.000 2.047 140 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 140 E C 2.068 178.563 176.600 -0.175 0.000 0.987 140 E CA 0.926 57.260 56.400 -0.110 0.000 0.799 140 E CB -0.038 29.607 29.700 -0.093 0.000 0.752 140 E HN 0.398 nan 8.360 nan 0.000 0.449 141 E N 0.765 120.779 120.200 -0.309 0.000 2.106 141 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 141 E C 2.331 178.800 176.600 -0.218 0.000 0.984 141 E CA 0.889 57.104 56.400 -0.308 0.000 0.806 141 E CB -0.236 29.168 29.700 -0.494 0.000 0.750 141 E HN 0.498 nan 8.360 nan 0.000 0.458 142 I N -0.894 119.497 120.570 -0.298 0.000 2.493 142 I HA -0.144 4.025 4.170 -0.001 0.000 0.254 142 I C 1.501 177.587 176.117 -0.052 0.000 1.160 142 I CA 1.225 62.440 61.300 -0.141 0.000 1.445 142 I CB -0.225 37.567 38.000 -0.345 0.000 1.086 142 I HN -0.237 nan 8.210 nan 0.000 0.433 143 D N 2.169 122.520 120.400 -0.082 0.000 2.117 143 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 143 D C 2.198 178.470 176.300 -0.047 0.000 0.982 143 D CA 1.328 55.304 54.000 -0.040 0.000 0.828 143 D CB -0.067 40.717 40.800 -0.028 0.000 0.967 143 D HN 0.447 nan 8.370 nan 0.000 0.464 144 K N 0.271 120.632 120.400 -0.066 0.000 2.057 144 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 144 K C 1.979 178.530 176.600 -0.081 0.000 1.050 144 K CA 0.850 57.097 56.287 -0.065 0.000 0.935 144 K CB 0.029 32.487 32.500 -0.069 0.000 0.715 144 K HN -0.049 nan 8.250 nan 0.000 0.439 145 E N 1.512 121.655 120.200 -0.096 0.000 2.110 145 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 145 E C 1.665 178.149 176.600 -0.193 0.000 0.988 145 E CA 1.114 57.416 56.400 -0.164 0.000 0.804 145 E CB -0.123 29.448 29.700 -0.214 0.000 0.745 145 E HN 0.249 nan 8.360 nan 0.000 0.458 146 I N -0.091 120.406 120.570 -0.122 0.000 2.394 146 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 146 I C 2.110 178.180 176.117 -0.077 0.000 1.136 146 I CA 0.891 62.135 61.300 -0.093 0.000 1.425 146 I CB -0.150 37.839 38.000 -0.018 0.000 1.079 146 I HN 0.045 nan 8.210 nan 0.000 0.425 147 S N 0.316 115.977 115.700 -0.065 0.000 2.368 147 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 147 S C 1.885 176.447 174.600 -0.063 0.000 1.029 147 S CA 1.032 59.200 58.200 -0.052 0.000 0.988 147 S CB -0.154 63.020 63.200 -0.043 0.000 0.838 147 S HN 0.392 nan 8.310 nan 0.000 0.462 148 E N 1.346 121.498 120.200 -0.079 0.000 2.110 148 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 148 E C 2.008 178.552 176.600 -0.093 0.000 0.988 148 E CA 0.839 57.190 56.400 -0.082 0.000 0.804 148 E CB -0.378 29.267 29.700 -0.092 0.000 0.745 148 E HN 0.553 nan 8.360 nan 0.000 0.458 149 M N 0.429 119.956 119.600 -0.123 0.000 2.086 149 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 149 M C 2.422 178.671 176.300 -0.084 0.000 1.067 149 M CA 1.373 56.597 55.300 -0.126 0.000 1.116 149 M CB -0.340 32.157 32.600 -0.171 0.000 1.348 149 M HN -0.049 nan 8.290 nan 0.000 0.407 150 K N 1.132 121.490 120.400 -0.070 0.000 2.032 150 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 150 K C 1.785 178.360 176.600 -0.042 0.000 1.048 150 K CA 1.371 57.629 56.287 -0.048 0.000 0.927 150 K CB -0.158 32.319 32.500 -0.038 0.000 0.712 150 K HN 0.304 nan 8.250 nan 0.000 0.441 151 L N 0.259 121.456 121.223 -0.044 0.000 2.093 151 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 151 L C 2.473 179.321 176.870 -0.037 0.000 1.085 151 L CA 0.910 55.729 54.840 -0.036 0.000 0.755 151 L CB -0.323 41.714 42.059 -0.035 0.000 0.904 151 L HN 0.176 nan 8.230 nan 0.000 0.435 152 S N -0.340 115.332 115.700 -0.047 0.000 2.355 152 S HA -0.135 4.335 4.470 -0.001 0.000 0.222 152 S C 2.060 176.637 174.600 -0.039 0.000 1.031 152 S CA 1.191 59.364 58.200 -0.046 0.000 0.993 152 S CB -0.137 63.027 63.200 -0.060 0.000 0.859 152 S HN 0.157 nan 8.310 nan 0.000 0.453 153 V N 2.478 122.367 119.914 -0.041 0.000 2.255 153 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 153 V C 1.954 178.034 176.094 -0.025 0.000 1.051 153 V CA 2.074 64.354 62.300 -0.033 0.000 1.018 153 V CB -1.131 30.672 31.823 -0.033 0.000 0.641 153 V HN 0.420 nan 8.190 nan 0.000 0.445 154 N N 0.391 119.077 118.700 -0.023 0.000 2.104 154 N HA -0.158 4.581 4.740 -0.001 0.000 0.190 154 N C 1.881 177.384 175.510 -0.013 0.000 1.024 154 N CA 1.602 54.642 53.050 -0.016 0.000 0.853 154 N CB -0.484 37.993 38.487 -0.015 0.000 1.008 154 N HN 0.497 nan 8.380 nan 0.000 0.424 155 A N 1.680 124.490 122.820 -0.016 0.000 1.865 155 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 155 A C 2.098 179.676 177.584 -0.010 0.000 1.191 155 A CA 1.939 53.968 52.037 -0.013 0.000 0.623 155 A CB -0.673 18.316 19.000 -0.017 0.000 0.826 155 A HN 0.479 nan 8.150 nan 0.000 0.444 156 R N -0.542 119.949 120.500 -0.014 0.000 2.148 156 R HA 0.152 4.492 4.340 -0.001 0.000 0.223 156 R C 2.116 178.411 176.300 -0.008 0.000 1.088 156 R CA 1.338 57.430 56.100 -0.012 0.000 0.985 156 R CB -0.575 29.714 30.300 -0.018 0.000 0.880 156 R HN 0.318 nan 8.270 nan 0.000 0.451 157 A N 2.159 124.973 122.820 -0.009 0.000 1.858 157 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 157 A C 2.344 179.931 177.584 0.005 0.000 1.190 157 A CA 1.544 53.577 52.037 -0.006 0.000 0.617 157 A CB -0.652 18.344 19.000 -0.007 0.000 0.827 157 A HN 0.469 nan 8.150 nan 0.000 0.443 158 R N -0.126 120.378 120.500 0.007 0.000 2.080 158 R HA -0.127 4.213 4.340 -0.001 0.000 0.236 158 R C 1.941 178.254 176.300 0.022 0.000 1.137 158 R CA 2.084 58.193 56.100 0.015 0.000 0.943 158 R CB -0.484 29.822 30.300 0.010 0.000 0.846 158 R HN 0.546 nan 8.270 nan 0.000 0.431 159 I N 0.287 120.867 120.570 0.016 0.000 2.361 159 I HA -0.233 3.936 4.170 -0.001 0.000 0.251 159 I C 2.207 178.342 176.117 0.031 0.000 1.133 159 I CA 0.840 62.152 61.300 0.021 0.000 1.413 159 I CB -0.145 37.861 38.000 0.011 0.000 1.073 159 I HN 0.112 nan 8.210 nan 0.000 0.424 160 V N 0.958 120.886 119.914 0.023 0.000 2.379 160 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 160 V C 2.662 178.791 176.094 0.059 0.000 1.044 160 V CA 1.901 64.216 62.300 0.024 0.000 1.036 160 V CB -0.560 31.258 31.823 -0.008 0.000 0.664 160 V HN 0.477 nan 8.190 nan 0.000 0.453 161 A N -0.636 122.221 122.820 0.062 0.000 2.014 161 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 161 A C 2.116 179.785 177.584 0.141 0.000 1.163 161 A CA 1.533 53.634 52.037 0.106 0.000 0.652 161 A CB -0.299 18.746 19.000 0.074 0.000 0.808 161 A HN 0.639 nan 8.150 nan 0.000 0.449 162 E N -0.797 119.461 120.200 0.098 0.000 2.076 162 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 162 E C 1.958 178.617 176.600 0.098 0.000 0.979 162 E CA 0.986 57.438 56.400 0.088 0.000 0.807 162 E CB -0.088 29.645 29.700 0.054 0.000 0.761 162 E HN 0.633 nan 8.360 nan 0.000 0.454 163 E N 0.590 120.849 120.200 0.098 0.000 2.153 163 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 163 E C 1.507 178.192 176.600 0.141 0.000 0.988 163 E CA 0.819 57.275 56.400 0.092 0.000 0.811 163 E CB -0.144 29.602 29.700 0.076 0.000 0.746 163 E HN 0.153 nan 8.360 nan 0.000 0.466 164 F N -0.176 119.776 119.950 0.003 0.000 2.094 164 F HA -0.038 4.489 4.527 -0.001 0.000 0.291 164 F C 1.737 177.555 175.800 0.031 0.000 1.109 164 F CA 0.764 58.757 58.000 -0.012 0.000 1.221 164 F CB -0.566 38.453 39.000 0.031 0.000 1.014 164 F HN 0.068 nan 8.300 nan 0.000 0.473 165 L N 1.281 122.612 121.223 0.179 0.000 2.042 165 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 165 L C 2.439 179.380 176.870 0.118 0.000 1.076 165 L CA 2.244 57.200 54.840 0.193 0.000 0.749 165 L CB -1.465 40.697 42.059 0.171 0.000 0.893 165 L HN 0.302 nan 8.230 nan 0.000 0.432 166 K N -1.490 118.944 120.400 0.058 0.000 2.442 166 K HA -0.126 4.194 4.320 -0.001 0.000 0.198 166 K C 1.430 178.021 176.600 -0.015 0.000 1.044 166 K CA 1.274 57.578 56.287 0.029 0.000 0.948 166 K CB -0.220 32.294 32.500 0.023 0.000 0.762 166 K HN 0.303 nan 8.250 nan 0.000 0.472 167 N N -0.140 118.500 118.700 -0.099 0.000 2.373 167 N HA 0.063 4.802 4.740 -0.001 0.000 0.181 167 N C -0.136 175.231 175.510 -0.239 0.000 1.082 167 N CA 0.127 53.065 53.050 -0.186 0.000 0.885 167 N CB 0.071 38.401 38.487 -0.262 0.000 0.977 167 N HN 0.048 nan 8.380 nan 0.000 0.462 168 F N 0.000 119.846 119.950 -0.173 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 168 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 168 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574