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 1hds_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAANKSNV KAAWGKVGGN APAYGAQALQ RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQQKAHGQ KVANALTKAQ GHLNDLPGTL SNLSNLHAHK LRVNPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPTNFTPA VHANLNKFLA NDSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.004 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 L N 0.779 122.008 121.223 0.009 0.000 2.385 2 L HA 0.915 5.247 4.340 -0.012 0.000 0.273 2 L C 0.903 177.774 176.870 0.001 0.000 0.990 2 L CA -0.751 54.095 54.840 0.010 0.000 0.821 2 L CB 1.807 43.881 42.059 0.025 0.000 1.279 2 L HN 0.389 nan 8.230 nan 0.000 0.412 3 S N 1.084 116.782 115.700 -0.004 0.000 2.548 3 S HA 0.127 4.590 4.470 -0.012 0.000 0.266 3 S C 0.882 175.477 174.600 -0.008 0.000 1.374 3 S CA 0.249 58.444 58.200 -0.008 0.000 0.997 3 S CB 0.203 63.396 63.200 -0.012 0.000 0.855 3 S HN 0.930 nan 8.310 nan 0.000 0.534 4 A N -0.746 122.068 122.820 -0.010 0.000 2.631 4 A HA 0.683 4.996 4.320 -0.012 0.000 0.294 4 A C 1.235 178.813 177.584 -0.011 0.000 1.156 4 A CA 0.155 52.187 52.037 -0.009 0.000 0.963 4 A CB -0.360 18.635 19.000 -0.009 0.000 1.202 4 A HN 0.949 nan 8.150 nan 0.000 0.523 5 A N -0.384 122.428 122.820 -0.012 0.000 2.192 5 A HA 0.137 4.450 4.320 -0.012 0.000 0.208 5 A C 1.572 179.146 177.584 -0.016 0.000 1.220 5 A CA 0.617 52.646 52.037 -0.013 0.000 0.900 5 A CB -0.208 18.785 19.000 -0.013 0.000 0.937 5 A HN 0.518 nan 8.150 nan 0.000 0.487 6 N N 0.911 119.601 118.700 -0.017 0.000 2.004 6 N HA -0.202 4.530 4.740 -0.012 0.000 0.196 6 N C 1.312 176.806 175.510 -0.026 0.000 1.064 6 N CA 1.683 54.722 53.050 -0.018 0.000 0.855 6 N CB -0.279 38.202 38.487 -0.009 0.000 1.056 6 N HN 0.346 nan 8.380 nan 0.000 0.423 7 K N 0.926 121.311 120.400 -0.024 0.000 2.259 7 K HA -0.201 4.112 4.320 -0.012 0.000 0.206 7 K C 2.235 178.803 176.600 -0.054 0.000 1.044 7 K CA 1.112 57.371 56.287 -0.046 0.000 0.931 7 K CB -0.259 32.227 32.500 -0.024 0.000 0.726 7 K HN 0.107 nan 8.250 nan 0.000 0.467 8 S N 0.803 116.484 115.700 -0.032 0.000 2.378 8 S HA -0.233 4.229 4.470 -0.012 0.000 0.221 8 S C 1.777 176.368 174.600 -0.014 0.000 1.037 8 S CA 1.497 59.686 58.200 -0.018 0.000 1.069 8 S CB -0.271 62.923 63.200 -0.010 0.000 1.006 8 S HN 0.315 nan 8.310 nan 0.000 0.423 9 N N 0.869 119.557 118.700 -0.019 0.000 2.020 9 N HA -0.149 4.584 4.740 -0.012 0.000 0.200 9 N C 1.915 177.423 175.510 -0.003 0.000 1.054 9 N CA 2.048 55.091 53.050 -0.012 0.000 0.874 9 N CB -1.217 37.258 38.487 -0.020 0.000 1.075 9 N HN 0.295 nan 8.380 nan 0.000 0.446 10 V N 1.915 121.793 119.914 -0.061 0.000 2.295 10 V HA -0.350 3.763 4.120 -0.012 0.000 0.262 10 V C 2.468 178.525 176.094 -0.062 0.000 1.098 10 V CA 1.980 64.190 62.300 -0.149 0.000 1.095 10 V CB -0.484 31.113 31.823 -0.376 0.000 0.704 10 V HN 0.375 nan 8.190 nan 0.000 0.454 11 K N -0.309 120.067 120.400 -0.040 0.000 1.980 11 K HA 0.033 4.345 4.320 -0.012 0.000 0.208 11 K C 2.200 178.841 176.600 0.068 0.000 1.043 11 K CA 1.558 57.866 56.287 0.035 0.000 0.938 11 K CB -0.626 31.869 32.500 -0.008 0.000 0.724 11 K HN 0.505 nan 8.250 nan 0.000 0.438 12 A N 1.044 123.896 122.820 0.052 0.000 2.209 12 A HA 0.085 4.398 4.320 -0.012 0.000 0.212 12 A C 2.089 179.725 177.584 0.087 0.000 1.158 12 A CA 1.363 53.435 52.037 0.059 0.000 0.742 12 A CB -0.323 18.704 19.000 0.044 0.000 0.790 12 A HN 0.334 nan 8.150 nan 0.000 0.472 13 A N -0.630 122.265 122.820 0.125 0.000 1.825 13 A HA -0.146 4.167 4.320 -0.012 0.000 0.214 13 A C 2.082 179.795 177.584 0.216 0.000 1.206 13 A CA 1.185 53.323 52.037 0.168 0.000 0.609 13 A CB -1.125 18.006 19.000 0.219 0.000 0.851 13 A HN 0.769 nan 8.150 nan 0.000 0.445 14 W N 0.263 121.574 121.300 0.018 0.000 2.321 14 W HA -0.210 4.442 4.660 -0.013 0.000 0.306 14 W C 2.178 178.708 176.519 0.017 0.000 1.217 14 W CA 1.138 58.492 57.345 0.014 0.000 1.257 14 W CB -0.131 29.300 29.460 -0.047 0.000 1.145 14 W HN 0.454 nan 8.180 nan 0.000 0.509 15 G N -0.424 108.482 108.800 0.176 0.000 2.572 15 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.216 15 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.216 15 G C 1.463 176.356 174.900 -0.011 0.000 1.133 15 G CA 0.338 45.469 45.100 0.051 0.000 0.791 15 G HN 0.142 nan 8.290 nan 0.000 0.538 16 K N 0.017 120.420 120.400 0.005 0.000 2.116 16 K HA 0.076 4.388 4.320 -0.012 0.000 0.203 16 K C 2.521 179.087 176.600 -0.056 0.000 1.052 16 K CA 0.371 56.653 56.287 -0.009 0.000 0.952 16 K CB -0.132 32.385 32.500 0.028 0.000 0.729 16 K HN 0.174 nan 8.250 nan 0.000 0.446 17 V N 0.357 120.181 119.914 -0.149 0.000 2.215 17 V HA -0.220 3.893 4.120 -0.012 0.000 0.246 17 V C 1.514 177.410 176.094 -0.331 0.000 1.047 17 V CA 2.128 64.295 62.300 -0.222 0.000 0.999 17 V CB -0.841 30.703 31.823 -0.465 0.000 0.635 17 V HN 0.780 nan 8.190 nan 0.000 0.450 18 G N -1.732 106.854 108.800 -0.357 0.000 2.418 18 G HA2 -0.019 3.933 3.960 -0.012 0.000 0.206 18 G HA3 -0.019 3.933 3.960 -0.012 0.000 0.206 18 G C 0.589 175.343 174.900 -0.244 0.000 1.202 18 G CA -0.095 44.870 45.100 -0.226 0.000 1.061 18 G HN 1.059 nan 8.290 nan 0.000 0.563 19 G N 0.641 109.319 108.800 -0.204 0.000 2.744 19 G HA2 0.140 4.092 3.960 -0.012 0.000 0.211 19 G HA3 0.140 4.092 3.960 -0.012 0.000 0.211 19 G C 1.268 176.002 174.900 -0.277 0.000 1.143 19 G CA 1.504 46.495 45.100 -0.182 0.000 0.788 19 G HN 0.715 nan 8.290 nan 0.000 0.534 20 N N 2.102 120.549 118.700 -0.422 0.000 2.131 20 N HA -0.107 4.625 4.740 -0.012 0.000 0.190 20 N C 2.556 177.564 175.510 -0.837 0.000 1.055 20 N CA 1.098 53.672 53.050 -0.793 0.000 0.853 20 N CB -0.941 36.987 38.487 -0.932 0.000 1.035 20 N HN 0.171 nan 8.380 nan 0.000 0.440 21 A N 2.125 124.496 122.820 -0.748 0.000 1.936 21 A HA -0.243 4.070 4.320 -0.012 0.000 0.260 21 A C -0.272 177.186 177.584 -0.210 0.000 2.436 21 A CA 2.712 54.529 52.037 -0.367 0.000 0.777 21 A CB -2.149 16.664 19.000 -0.312 0.000 0.823 21 A HN 0.358 nan 8.150 nan 0.000 0.576 22 P HA 0.112 nan 4.420 nan 0.000 0.217 22 P C 1.821 179.056 177.300 -0.108 0.000 1.154 22 P CA 1.579 64.621 63.100 -0.096 0.000 0.841 22 P CB -0.117 31.541 31.700 -0.069 0.000 0.790 23 A N -1.190 121.533 122.820 -0.161 0.000 2.024 23 A HA -0.241 4.071 4.320 -0.012 0.000 0.220 23 A C 1.566 179.138 177.584 -0.020 0.000 1.164 23 A CA 1.460 53.430 52.037 -0.110 0.000 0.643 23 A CB -1.753 17.144 19.000 -0.173 0.000 0.806 23 A HN 0.092 nan 8.150 nan 0.000 0.451 24 Y N -0.175 120.018 120.300 -0.178 0.000 2.009 24 Y HA -0.166 4.376 4.550 -0.013 0.000 0.260 24 Y C 2.838 178.677 175.900 -0.103 0.000 1.118 24 Y CA 0.650 58.637 58.100 -0.189 0.000 1.087 24 Y CB -1.684 36.636 38.460 -0.234 0.000 0.970 24 Y HN 0.238 nan 8.280 nan 0.000 0.481 25 G N -0.422 108.414 108.800 0.061 0.000 2.442 25 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.219 25 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.219 25 G C 1.937 176.812 174.900 -0.042 0.000 1.141 25 G CA 1.640 46.736 45.100 -0.006 0.000 0.763 25 G HN 0.581 nan 8.290 nan 0.000 0.554 26 A N 0.547 123.344 122.820 -0.039 0.000 1.881 26 A HA -0.287 4.026 4.320 -0.012 0.000 0.219 26 A C 2.286 179.838 177.584 -0.052 0.000 1.215 26 A CA 2.333 54.343 52.037 -0.046 0.000 0.648 26 A CB -0.753 18.229 19.000 -0.029 0.000 0.832 26 A HN 0.464 nan 8.150 nan 0.000 0.455 27 Q N -1.238 118.542 119.800 -0.033 0.000 2.291 27 Q HA -0.035 4.297 4.340 -0.012 0.000 0.206 27 Q C 1.976 177.939 176.000 -0.061 0.000 0.976 27 Q CA 1.191 56.975 55.803 -0.032 0.000 0.875 27 Q CB -0.240 28.494 28.738 -0.006 0.000 0.927 27 Q HN 0.685 nan 8.270 nan 0.000 0.450 28 A N -0.567 122.205 122.820 -0.082 0.000 1.997 28 A HA 0.017 4.330 4.320 -0.012 0.000 0.212 28 A C 1.708 179.184 177.584 -0.180 0.000 1.178 28 A CA 0.268 52.235 52.037 -0.116 0.000 0.698 28 A CB -0.018 18.932 19.000 -0.082 0.000 0.842 28 A HN 0.317 nan 8.150 nan 0.000 0.458 29 L N -0.403 120.665 121.223 -0.259 0.000 2.072 29 L HA -0.103 4.230 4.340 -0.012 0.000 0.205 29 L C 2.631 179.130 176.870 -0.619 0.000 1.079 29 L CA 2.078 56.587 54.840 -0.552 0.000 0.752 29 L CB -0.552 41.267 42.059 -0.401 0.000 0.906 29 L HN 0.603 nan 8.230 nan 0.000 0.436 30 Q N -0.531 119.112 119.800 -0.262 0.000 2.187 30 Q HA -0.158 4.175 4.340 -0.012 0.000 0.199 30 Q C 2.268 178.230 176.000 -0.064 0.000 0.957 30 Q CA 0.791 56.536 55.803 -0.096 0.000 0.857 30 Q CB 0.194 28.929 28.738 -0.005 0.000 0.929 30 Q HN 0.301 nan 8.270 nan 0.000 0.453 31 R N 0.538 120.990 120.500 -0.080 0.000 2.147 31 R HA -0.184 4.149 4.340 -0.012 0.000 0.225 31 R C 2.433 178.749 176.300 0.026 0.000 1.120 31 R CA 2.225 58.315 56.100 -0.018 0.000 0.891 31 R CB -0.473 29.817 30.300 -0.017 0.000 0.822 31 R HN 0.454 nan 8.270 nan 0.000 0.433 32 M N 0.148 119.747 119.600 -0.001 0.000 2.419 32 M HA -0.199 4.273 4.480 -0.012 0.000 0.260 32 M C 0.908 177.336 176.300 0.214 0.000 1.073 32 M CA 1.600 56.998 55.300 0.163 0.000 1.056 32 M CB -0.134 32.459 32.600 -0.013 0.000 1.394 32 M HN 0.162 nan 8.290 nan 0.000 0.444 33 F N 0.542 120.552 119.950 0.100 0.000 2.163 33 F HA -0.078 4.436 4.527 -0.022 0.000 0.297 33 F C 1.842 177.693 175.800 0.085 0.000 1.094 33 F CA 0.833 58.890 58.000 0.094 0.000 1.290 33 F CB -1.153 37.878 39.000 0.052 0.000 1.017 33 F HN 0.141 nan 8.300 nan 0.000 0.483 34 L N 0.077 121.442 121.223 0.236 0.000 1.932 34 L HA -0.236 4.097 4.340 -0.012 0.000 0.217 34 L C 2.549 179.439 176.870 0.033 0.000 1.077 34 L CA 2.324 57.241 54.840 0.129 0.000 0.765 34 L CB -1.650 40.476 42.059 0.110 0.000 0.888 34 L HN 0.044 nan 8.230 nan 0.000 0.433 35 S N -1.076 114.584 115.700 -0.067 0.000 2.442 35 S HA -0.082 4.381 4.470 -0.012 0.000 0.236 35 S C 0.263 174.639 174.600 -0.373 0.000 1.007 35 S CA 0.906 58.921 58.200 -0.308 0.000 0.965 35 S CB -0.507 62.486 63.200 -0.344 0.000 0.773 35 S HN 0.403 nan 8.310 nan 0.000 0.504 36 F N -1.299 118.711 119.950 0.100 0.000 2.934 36 F HA 0.311 4.836 4.527 -0.002 0.000 0.427 36 F C -2.620 173.264 175.800 0.140 0.000 1.181 36 F CA -1.764 56.300 58.000 0.108 0.000 1.156 36 F CB -0.423 38.626 39.000 0.081 0.000 2.593 36 F HN -0.128 nan 8.300 nan 0.000 0.538 37 P HA -0.310 nan 4.420 nan 0.000 0.225 37 P C 1.808 179.234 177.300 0.210 0.000 1.154 37 P CA 2.154 65.380 63.100 0.211 0.000 0.885 37 P CB 0.138 31.913 31.700 0.124 0.000 0.785 38 T N -3.024 111.651 114.554 0.202 0.000 3.055 38 T HA -0.048 4.295 4.350 -0.012 0.000 0.265 38 T C 1.659 176.536 174.700 0.294 0.000 1.111 38 T CA 1.522 63.735 62.100 0.187 0.000 1.118 38 T CB -0.804 68.169 68.868 0.176 0.000 0.909 38 T HN 0.105 nan 8.240 nan 0.000 0.501 39 T N 0.225 115.023 114.554 0.406 0.000 3.065 39 T HA 0.199 4.541 4.350 -0.012 0.000 0.252 39 T C 1.647 176.763 174.700 0.694 0.000 1.099 39 T CA 0.315 62.750 62.100 0.559 0.000 1.063 39 T CB -0.077 69.053 68.868 0.436 0.000 0.948 39 T HN 0.354 nan 8.240 nan 0.000 0.506 40 K N 0.463 121.091 120.400 0.380 0.000 2.519 40 K HA -0.010 4.303 4.320 -0.012 0.000 0.196 40 K C 1.885 178.550 176.600 0.108 0.000 1.041 40 K CA 0.954 57.318 56.287 0.128 0.000 0.954 40 K CB 0.089 32.548 32.500 -0.069 0.000 0.774 40 K HN 0.213 nan 8.250 nan 0.000 0.480 41 T N -0.393 114.240 114.554 0.131 0.000 2.937 41 T HA -0.056 4.286 4.350 -0.012 0.000 0.260 41 T C 1.138 175.692 174.700 -0.243 0.000 1.051 41 T CA 0.857 62.886 62.100 -0.119 0.000 1.141 41 T CB -0.119 68.683 68.868 -0.110 0.000 0.879 41 T HN 0.228 nan 8.240 nan 0.000 0.459 42 Y N -0.147 120.210 120.300 0.096 0.000 2.561 42 Y HA 0.186 4.727 4.550 -0.015 0.000 0.291 42 Y C 0.115 175.912 175.900 -0.171 0.000 1.141 42 Y CA 0.311 58.333 58.100 -0.130 0.000 1.303 42 Y CB 0.163 38.729 38.460 0.176 0.000 1.015 42 Y HN 0.130 nan 8.280 nan 0.000 0.547 43 F N 0.280 120.301 119.950 0.118 0.000 2.584 43 F HA 0.306 4.827 4.527 -0.010 0.000 0.328 43 F C -1.873 174.006 175.800 0.131 0.000 1.407 43 F CA -2.929 55.202 58.000 0.219 0.000 1.145 43 F CB 0.467 39.813 39.000 0.577 0.000 1.440 43 F HN -0.144 nan 8.300 nan 0.000 0.580 44 P HA -0.158 nan 4.420 nan 0.000 0.209 44 P C 1.511 178.716 177.300 -0.158 0.000 1.201 44 P CA 1.813 64.845 63.100 -0.113 0.000 0.911 44 P CB -0.092 31.496 31.700 -0.187 0.000 0.758 45 H N 0.294 119.086 119.070 -0.464 0.000 2.329 45 H HA -0.221 4.327 4.556 -0.014 0.000 0.272 45 H C 0.196 175.150 175.328 -0.623 0.000 1.156 45 H CA 0.708 56.350 56.048 -0.677 0.000 1.146 45 H CB -1.916 27.122 29.762 -1.205 0.000 1.396 45 H HN 0.146 nan 8.280 nan 0.000 0.480 46 F N 1.993 122.027 119.950 0.140 0.000 2.397 46 F HA 0.222 4.739 4.527 -0.016 0.000 0.331 46 F C 0.493 176.280 175.800 -0.021 0.000 1.090 46 F CA -1.274 56.721 58.000 -0.008 0.000 1.065 46 F CB 0.981 39.930 39.000 -0.085 0.000 1.184 46 F HN 0.084 nan 8.300 nan 0.000 0.499 47 D N 3.818 124.325 120.400 0.177 0.000 2.317 47 D HA 0.471 5.104 4.640 -0.012 0.000 0.234 47 D C -1.126 175.210 176.300 0.060 0.000 1.112 47 D CA -0.281 53.750 54.000 0.052 0.000 0.840 47 D CB 1.212 42.034 40.800 0.036 0.000 1.078 47 D HN 0.582 nan 8.370 nan 0.000 0.486 48 L N 1.909 123.129 121.223 -0.005 0.000 5.509 48 L HA 0.255 4.588 4.340 -0.012 0.000 0.238 48 L C -1.921 174.850 176.870 -0.164 0.000 1.157 48 L CA -0.241 54.547 54.840 -0.087 0.000 0.823 48 L CB -0.322 41.635 42.059 -0.171 0.000 1.529 48 L HN 0.313 nan 8.230 nan 0.000 0.295 49 S N 1.561 117.030 115.700 -0.386 0.000 2.810 49 S HA 0.926 5.388 4.470 -0.012 0.000 0.315 49 S C -0.153 174.113 174.600 -0.556 0.000 1.138 49 S CA 0.372 58.364 58.200 -0.345 0.000 0.889 49 S CB 0.982 64.050 63.200 -0.220 0.000 1.236 49 S HN 0.984 nan 8.310 nan 0.000 0.548 50 H N -0.048 119.050 119.070 0.047 0.000 4.862 50 H HA 0.448 5.008 4.556 0.006 0.000 0.106 50 H C 0.898 176.245 175.328 0.032 0.000 1.287 50 H CA 0.002 56.078 56.048 0.047 0.000 0.795 50 H CB -0.884 28.900 29.762 0.037 0.000 1.576 50 H HN 0.627 nan 8.280 nan 0.000 0.231 51 G N 0.840 109.731 108.800 0.152 0.000 2.356 51 G HA2 0.369 4.322 3.960 -0.012 0.000 0.273 51 G HA3 0.369 4.322 3.960 -0.012 0.000 0.273 51 G C -0.328 174.606 174.900 0.057 0.000 1.213 51 G CA 0.056 45.203 45.100 0.078 0.000 0.955 51 G HN 0.425 nan 8.290 nan 0.000 0.454 52 S N 1.555 117.274 115.700 0.031 0.000 2.519 52 S HA 0.558 5.021 4.470 -0.012 0.000 0.309 52 S C 1.132 175.728 174.600 -0.007 0.000 1.100 52 S CA 0.042 58.248 58.200 0.010 0.000 1.059 52 S CB 1.856 65.053 63.200 -0.004 0.000 1.008 52 S HN 1.110 nan 8.310 nan 0.000 0.478 53 A N 3.368 126.190 122.820 0.003 0.000 2.178 53 A HA -0.030 4.282 4.320 -0.012 0.000 0.218 53 A C 1.928 179.488 177.584 -0.040 0.000 1.157 53 A CA 1.270 53.300 52.037 -0.011 0.000 0.689 53 A CB -0.593 18.415 19.000 0.013 0.000 0.787 53 A HN 0.917 nan 8.150 nan 0.000 0.465 54 Q N -0.825 118.932 119.800 -0.070 0.000 2.096 54 Q HA -0.163 4.170 4.340 -0.012 0.000 0.197 54 Q C 2.196 177.915 176.000 -0.468 0.000 0.964 54 Q CA 1.699 57.352 55.803 -0.251 0.000 0.838 54 Q CB -0.127 28.441 28.738 -0.284 0.000 0.906 54 Q HN 0.824 nan 8.270 nan 0.000 0.444 55 Q N 0.400 120.001 119.800 -0.331 0.000 2.049 55 Q HA -0.127 4.205 4.340 -0.012 0.000 0.198 55 Q C 1.805 177.735 176.000 -0.117 0.000 0.971 55 Q CA 1.154 56.823 55.803 -0.225 0.000 0.833 55 Q CB -0.029 28.654 28.738 -0.091 0.000 0.896 55 Q HN 0.047 nan 8.270 nan 0.000 0.434 56 K N 1.092 121.451 120.400 -0.067 0.000 1.968 56 K HA -0.108 4.205 4.320 -0.012 0.000 0.215 56 K C 1.992 178.563 176.600 -0.049 0.000 1.040 56 K CA 1.375 57.637 56.287 -0.042 0.000 0.959 56 K CB -0.771 31.711 32.500 -0.029 0.000 0.740 56 K HN 0.145 nan 8.250 nan 0.000 0.443 57 A N 0.361 123.151 122.820 -0.050 0.000 1.920 57 A HA -0.398 3.915 4.320 -0.012 0.000 0.229 57 A C 2.267 179.848 177.584 -0.005 0.000 1.516 57 A CA 2.826 54.845 52.037 -0.030 0.000 0.714 57 A CB -1.613 17.363 19.000 -0.039 0.000 0.845 57 A HN 0.767 nan 8.150 nan 0.000 0.493 58 H N -1.429 117.533 119.070 -0.180 0.000 2.395 58 H HA 0.105 4.654 4.556 -0.013 0.000 0.299 58 H C 2.227 177.518 175.328 -0.060 0.000 1.070 58 H CA 1.583 57.560 56.048 -0.118 0.000 1.356 58 H CB -0.427 29.274 29.762 -0.102 0.000 1.401 58 H HN 0.438 nan 8.280 nan 0.000 0.524 59 G N 0.177 108.969 108.800 -0.013 0.000 2.450 59 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.220 59 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.220 59 G C 1.543 176.430 174.900 -0.021 0.000 1.130 59 G CA 0.603 45.676 45.100 -0.045 0.000 0.760 59 G HN 0.435 nan 8.290 nan 0.000 0.557 60 Q N 0.362 120.156 119.800 -0.010 0.000 2.047 60 Q HA -0.221 4.111 4.340 -0.012 0.000 0.211 60 Q C 2.454 178.463 176.000 0.015 0.000 1.005 60 Q CA 1.818 57.623 55.803 0.003 0.000 0.866 60 Q CB -0.094 28.649 28.738 0.008 0.000 0.938 60 Q HN 0.346 nan 8.270 nan 0.000 0.414 61 K N -0.114 120.289 120.400 0.005 0.000 1.978 61 K HA -0.099 4.214 4.320 -0.012 0.000 0.221 61 K C 2.353 178.928 176.600 -0.042 0.000 1.036 61 K CA 1.332 57.617 56.287 -0.004 0.000 0.996 61 K CB -1.460 31.066 32.500 0.042 0.000 0.755 61 K HN 0.137 nan 8.250 nan 0.000 0.445 62 V N 2.433 122.289 119.914 -0.096 0.000 2.218 62 V HA -0.354 3.759 4.120 -0.012 0.000 0.251 62 V C 2.383 178.496 176.094 0.031 0.000 1.057 62 V CA 2.364 64.630 62.300 -0.056 0.000 1.022 62 V CB -1.408 30.339 31.823 -0.127 0.000 0.645 62 V HN 0.566 nan 8.190 nan 0.000 0.451 63 A N 0.473 123.353 122.820 0.100 0.000 2.663 63 A HA -0.499 3.814 4.320 -0.012 0.000 0.252 63 A C 1.869 179.550 177.584 0.160 0.000 1.571 63 A CA 3.104 55.248 52.037 0.178 0.000 1.056 63 A CB -1.653 17.427 19.000 0.134 0.000 0.500 63 A HN 0.654 nan 8.150 nan 0.000 0.435 64 N N -0.752 118.014 118.700 0.110 0.000 2.090 64 N HA -0.379 4.354 4.740 -0.012 0.000 0.156 64 N C 1.757 177.306 175.510 0.065 0.000 0.679 64 N CA 3.267 56.370 53.050 0.088 0.000 0.868 64 N CB -1.230 37.285 38.487 0.047 0.000 0.926 64 N HN 0.931 nan 8.380 nan 0.000 1.155 65 A N 0.972 123.817 122.820 0.041 0.000 1.873 65 A HA -0.146 4.167 4.320 -0.012 0.000 0.218 65 A C 2.171 179.751 177.584 -0.006 0.000 1.193 65 A CA 2.040 54.083 52.037 0.011 0.000 0.629 65 A CB -0.606 18.405 19.000 0.019 0.000 0.826 65 A HN 0.347 nan 8.150 nan 0.000 0.447 66 L N -1.643 119.580 121.223 -0.001 0.000 2.131 66 L HA -0.026 4.307 4.340 -0.012 0.000 0.206 66 L C 2.376 179.156 176.870 -0.149 0.000 1.087 66 L CA 1.905 56.687 54.840 -0.097 0.000 0.767 66 L CB -2.541 39.365 42.059 -0.255 0.000 0.917 66 L HN 0.254 nan 8.230 nan 0.000 0.441 67 T N 0.517 115.111 114.554 0.067 0.000 2.622 67 T HA -0.167 4.176 4.350 -0.012 0.000 0.266 67 T C 1.939 176.646 174.700 0.012 0.000 1.047 67 T CA 1.404 63.625 62.100 0.203 0.000 1.159 67 T CB -0.096 69.013 68.868 0.401 0.000 0.863 67 T HN 0.219 nan 8.240 nan 0.000 0.422 68 K N 0.858 121.245 120.400 -0.022 0.000 1.988 68 K HA -0.280 4.033 4.320 -0.012 0.000 0.231 68 K C 2.517 179.035 176.600 -0.137 0.000 1.044 68 K CA 1.925 58.156 56.287 -0.094 0.000 1.013 68 K CB -0.766 31.684 32.500 -0.083 0.000 0.736 68 K HN 0.333 nan 8.250 nan 0.000 0.446 69 A N 0.373 123.155 122.820 -0.065 0.000 2.042 69 A HA -0.194 4.118 4.320 -0.012 0.000 0.222 69 A C 1.566 179.195 177.584 0.074 0.000 1.167 69 A CA 1.713 53.753 52.037 0.005 0.000 0.649 69 A CB -0.049 19.004 19.000 0.089 0.000 0.809 69 A HN 0.475 nan 8.150 nan 0.000 0.457 70 Q N -3.227 116.549 119.800 -0.041 0.000 1.983 70 Q HA 0.245 4.578 4.340 -0.012 0.000 0.204 70 Q C 1.097 177.037 176.000 -0.100 0.000 0.789 70 Q CA 0.685 56.424 55.803 -0.107 0.000 1.007 70 Q CB 0.759 29.313 28.738 -0.307 0.000 1.229 70 Q HN 0.808 nan 8.270 nan 0.000 0.431 71 G N 2.576 111.343 108.800 -0.055 0.000 5.266 71 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.262 71 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.262 71 G C 0.109 175.024 174.900 0.025 0.000 1.359 71 G CA 1.121 46.179 45.100 -0.070 0.000 0.955 71 G HN 0.599 nan 8.290 nan 0.000 0.754 72 H N -0.196 118.868 119.070 -0.011 0.000 2.838 72 H HA 0.463 5.012 4.556 -0.012 0.000 0.234 72 H C -0.067 175.266 175.328 0.008 0.000 1.397 72 H CA -0.816 55.230 56.048 -0.002 0.000 1.470 72 H CB -1.013 28.750 29.762 0.000 0.000 1.974 72 H HN 0.676 nan 8.280 nan 0.000 0.625 73 L N 2.458 123.820 121.223 0.231 0.000 2.436 73 L HA 0.304 4.637 4.340 -0.012 0.000 0.244 73 L C 0.112 177.010 176.870 0.046 0.000 1.396 73 L CA 0.395 55.298 54.840 0.106 0.000 1.217 73 L CB -0.766 41.314 42.059 0.035 0.000 1.420 73 L HN 0.681 nan 8.230 nan 0.000 0.434 74 N N -0.198 118.500 118.700 -0.003 0.000 1.839 74 N HA 0.013 4.746 4.740 -0.012 0.000 0.232 74 N C -0.576 174.875 175.510 -0.097 0.000 1.425 74 N CA -0.219 52.790 53.050 -0.069 0.000 0.743 74 N CB 0.729 39.129 38.487 -0.146 0.000 1.044 74 N HN 0.264 nan 8.380 nan 0.000 0.519 75 D N 0.810 121.146 120.400 -0.107 0.000 3.222 75 D HA 0.073 4.706 4.640 -0.012 0.000 0.198 75 D C 0.118 176.456 176.300 0.063 0.000 1.360 75 D CA -0.180 53.753 54.000 -0.112 0.000 1.388 75 D CB -0.335 40.223 40.800 -0.404 0.000 1.213 75 D HN 0.041 nan 8.370 nan 0.000 0.717 76 L N 0.839 122.111 121.223 0.082 0.000 2.156 76 L HA 0.229 4.562 4.340 -0.012 0.000 0.208 76 L C -0.784 176.108 176.870 0.036 0.000 1.095 76 L CA 0.590 55.481 54.840 0.085 0.000 0.770 76 L CB -1.160 40.921 42.059 0.038 0.000 0.914 76 L HN 0.223 nan 8.230 nan 0.000 0.439 77 P HA -0.169 nan 4.420 nan 0.000 0.217 77 P C 1.587 178.894 177.300 0.012 0.000 1.148 77 P CA 1.740 64.841 63.100 0.002 0.000 0.828 77 P CB -0.080 31.613 31.700 -0.011 0.000 0.783 78 G N -1.380 107.432 108.800 0.021 0.000 2.408 78 G HA2 -0.140 3.813 3.960 -0.012 0.000 0.213 78 G HA3 -0.140 3.813 3.960 -0.012 0.000 0.213 78 G C 1.388 176.332 174.900 0.073 0.000 1.177 78 G CA 0.972 46.087 45.100 0.026 0.000 0.802 78 G HN 0.147 nan 8.290 nan 0.000 0.533 79 T N 1.212 115.849 114.554 0.138 0.000 2.720 79 T HA -0.115 4.228 4.350 -0.012 0.000 0.268 79 T C 1.693 176.430 174.700 0.063 0.000 1.037 79 T CA 0.712 62.901 62.100 0.148 0.000 1.144 79 T CB -0.114 68.848 68.868 0.155 0.000 0.864 79 T HN 0.057 nan 8.240 nan 0.000 0.444 80 L N 1.594 122.840 121.223 0.039 0.000 2.805 80 L HA 0.302 4.635 4.340 -0.012 0.000 0.237 80 L C 1.686 178.564 176.870 0.015 0.000 1.252 80 L CA 0.107 54.960 54.840 0.022 0.000 1.064 80 L CB -0.532 41.529 42.059 0.005 0.000 1.361 80 L HN 0.100 nan 8.230 nan 0.000 0.474 81 S N -1.535 114.169 115.700 0.007 0.000 2.388 81 S HA -0.051 4.412 4.470 -0.012 0.000 0.223 81 S C 1.683 176.276 174.600 -0.013 0.000 1.034 81 S CA 0.771 58.966 58.200 -0.008 0.000 0.963 81 S CB -0.296 62.899 63.200 -0.008 0.000 0.827 81 S HN 0.582 nan 8.310 nan 0.000 0.481 82 N N 1.380 120.080 118.700 0.000 0.000 2.061 82 N HA -0.142 4.591 4.740 -0.012 0.000 0.193 82 N C 1.539 177.054 175.510 0.009 0.000 1.030 82 N CA 1.118 54.168 53.050 -0.000 0.000 0.856 82 N CB -0.286 38.203 38.487 0.004 0.000 1.023 82 N HN 0.138 nan 8.380 nan 0.000 0.424 83 L N 1.585 122.832 121.223 0.040 0.000 1.900 83 L HA -0.182 4.151 4.340 -0.012 0.000 0.230 83 L C 1.794 178.757 176.870 0.156 0.000 1.089 83 L CA 1.635 56.529 54.840 0.091 0.000 0.807 83 L CB -1.167 40.960 42.059 0.113 0.000 0.895 83 L HN 0.085 nan 8.230 nan 0.000 0.430 84 S N -0.625 115.251 115.700 0.293 0.000 2.602 84 S HA -0.300 4.162 4.470 -0.012 0.000 0.338 84 S C 0.727 175.389 174.600 0.103 0.000 1.389 84 S CA 1.515 59.923 58.200 0.346 0.000 1.191 84 S CB -1.356 61.911 63.200 0.112 0.000 0.636 84 S HN 0.685 nan 8.310 nan 0.000 0.528 85 N N 0.878 119.589 118.700 0.019 0.000 2.479 85 N HA 0.286 5.018 4.740 -0.012 0.000 0.285 85 N C 1.120 176.622 175.510 -0.013 0.000 1.075 85 N CA -0.131 52.915 53.050 -0.007 0.000 0.967 85 N CB 0.886 39.326 38.487 -0.079 0.000 1.137 85 N HN 0.224 nan 8.380 nan 0.000 0.472 86 L N 1.899 123.111 121.223 -0.018 0.000 2.375 86 L HA -0.341 3.991 4.340 -0.012 0.000 0.219 86 L C 0.752 177.602 176.870 -0.034 0.000 1.089 86 L CA 2.013 56.851 54.840 -0.003 0.000 0.806 86 L CB -0.921 41.066 42.059 -0.120 0.000 0.888 86 L HN 0.589 nan 8.230 nan 0.000 0.445 87 H N -0.079 119.057 119.070 0.111 0.000 2.370 87 H HA 0.327 4.875 4.556 -0.013 0.000 0.304 87 H C 2.181 177.585 175.328 0.127 0.000 1.055 87 H CA 1.147 57.286 56.048 0.153 0.000 1.373 87 H CB -0.311 29.604 29.762 0.254 0.000 1.423 87 H HN 0.532 nan 8.280 nan 0.000 0.533 88 A N 0.712 123.626 122.820 0.157 0.000 2.109 88 A HA -0.081 4.232 4.320 -0.012 0.000 0.220 88 A C 2.042 179.604 177.584 -0.037 0.000 1.613 88 A CA 1.068 53.042 52.037 -0.106 0.000 0.620 88 A CB -0.901 17.895 19.000 -0.341 0.000 1.212 88 A HN 0.586 nan 8.150 nan 0.000 0.508 89 H N -0.213 118.772 119.070 -0.141 0.000 2.529 89 H HA 0.170 4.718 4.556 -0.012 0.000 0.277 89 H C 1.334 176.646 175.328 -0.027 0.000 0.999 89 H CA 1.656 57.656 56.048 -0.080 0.000 1.256 89 H CB 0.056 29.778 29.762 -0.066 0.000 1.402 89 H HN 0.397 nan 8.280 nan 0.000 0.566 90 K N -0.172 120.431 120.400 0.339 0.000 2.286 90 K HA 0.138 4.450 4.320 -0.012 0.000 0.203 90 K C 2.446 179.067 176.600 0.035 0.000 1.078 90 K CA 0.219 56.586 56.287 0.134 0.000 0.957 90 K CB 0.435 33.073 32.500 0.230 0.000 1.018 90 K HN 0.194 nan 8.250 nan 0.000 0.484 91 L N 0.710 121.970 121.223 0.061 0.000 2.044 91 L HA -0.072 4.260 4.340 -0.012 0.000 0.205 91 L C 0.046 176.975 176.870 0.099 0.000 1.075 91 L CA 0.863 55.742 54.840 0.066 0.000 0.747 91 L CB -0.202 41.926 42.059 0.115 0.000 0.903 91 L HN 0.146 nan 8.230 nan 0.000 0.435 92 R N -1.833 118.751 120.500 0.140 0.000 3.407 92 R HA -0.096 4.237 4.340 -0.012 0.000 0.277 92 R C -0.749 175.716 176.300 0.275 0.000 1.119 92 R CA 0.253 56.462 56.100 0.183 0.000 0.750 92 R CB -3.017 27.364 30.300 0.136 0.000 1.258 92 R HN 0.054 nan 8.270 nan 0.000 0.432 93 V N 2.312 122.375 119.914 0.248 0.000 2.416 93 V HA -0.045 4.067 4.120 -0.012 0.000 0.260 93 V C 1.310 177.476 176.094 0.119 0.000 1.018 93 V CA 0.280 62.576 62.300 -0.005 0.000 1.120 93 V CB -0.571 31.201 31.823 -0.086 0.000 1.081 93 V HN 0.528 nan 8.190 nan 0.000 0.474 94 N N 6.721 125.489 118.700 0.112 0.000 2.294 94 N HA 0.005 4.738 4.740 -0.012 0.000 0.248 94 N C -1.868 173.739 175.510 0.161 0.000 1.242 94 N CA -0.995 52.145 53.050 0.149 0.000 0.848 94 N CB 0.596 39.154 38.487 0.118 0.000 1.084 94 N HN 0.301 nan 8.380 nan 0.000 0.457 95 P HA -0.048 nan 4.420 nan 0.000 0.229 95 P C 1.545 178.971 177.300 0.210 0.000 1.160 95 P CA 0.188 63.501 63.100 0.355 0.000 0.777 95 P CB 0.104 31.893 31.700 0.149 0.000 0.814 96 V N 1.163 121.131 119.914 0.089 0.000 2.311 96 V HA -0.360 3.752 4.120 -0.012 0.000 0.259 96 V C 2.132 178.232 176.094 0.009 0.000 1.086 96 V CA 2.386 64.707 62.300 0.035 0.000 1.078 96 V CB -1.642 30.199 31.823 0.029 0.000 0.668 96 V HN 0.285 nan 8.190 nan 0.000 0.452 97 N N -1.130 117.537 118.700 -0.054 0.000 2.289 97 N HA -0.159 4.573 4.740 -0.012 0.000 0.184 97 N C 1.745 177.124 175.510 -0.218 0.000 1.016 97 N CA 1.105 54.047 53.050 -0.180 0.000 0.872 97 N CB -0.235 37.998 38.487 -0.422 0.000 0.973 97 N HN 0.400 nan 8.380 nan 0.000 0.433 98 F N 2.256 122.147 119.950 -0.098 0.000 2.045 98 F HA -0.275 4.247 4.527 -0.010 0.000 0.297 98 F C 2.240 177.970 175.800 -0.115 0.000 1.114 98 F CA 1.434 59.369 58.000 -0.109 0.000 1.207 98 F CB -0.356 38.591 39.000 -0.088 0.000 0.964 98 F HN 0.045 nan 8.300 nan 0.000 0.486 99 K N -0.358 120.094 120.400 0.086 0.000 2.362 99 K HA -0.092 4.221 4.320 -0.012 0.000 0.200 99 K C 1.544 178.086 176.600 -0.097 0.000 1.046 99 K CA 1.011 57.296 56.287 -0.003 0.000 0.952 99 K CB -0.325 32.172 32.500 -0.006 0.000 0.753 99 K HN 0.270 nan 8.250 nan 0.000 0.466 100 L N 1.104 122.220 121.223 -0.179 0.000 2.121 100 L HA 0.032 4.365 4.340 -0.012 0.000 0.200 100 L C 2.371 179.084 176.870 -0.261 0.000 1.077 100 L CA 0.974 55.531 54.840 -0.472 0.000 0.766 100 L CB -1.897 39.718 42.059 -0.740 0.000 0.931 100 L HN 0.095 nan 8.230 nan 0.000 0.452 101 L N 0.140 121.265 121.223 -0.164 0.000 2.043 101 L HA -0.294 4.039 4.340 -0.012 0.000 0.212 101 L C 2.485 179.329 176.870 -0.043 0.000 1.075 101 L CA 1.530 56.309 54.840 -0.102 0.000 0.752 101 L CB -0.125 41.874 42.059 -0.099 0.000 0.891 101 L HN 0.399 nan 8.230 nan 0.000 0.432 102 S N -0.732 114.962 115.700 -0.011 0.000 2.265 102 S HA -0.429 4.034 4.470 -0.012 0.000 0.368 102 S C 1.724 176.372 174.600 0.080 0.000 1.046 102 S CA 2.086 60.306 58.200 0.033 0.000 2.010 102 S CB -1.319 61.902 63.200 0.036 0.000 1.582 102 S HN 0.614 nan 8.310 nan 0.000 0.486 103 H N 0.675 119.722 119.070 -0.040 0.000 2.426 103 H HA -0.091 4.457 4.556 -0.013 0.000 0.298 103 H C 2.564 177.889 175.328 -0.005 0.000 1.107 103 H CA 1.470 57.515 56.048 -0.005 0.000 1.298 103 H CB -0.183 29.560 29.762 -0.031 0.000 1.377 103 H HN 0.355 nan 8.280 nan 0.000 0.519 104 S N 0.141 115.809 115.700 -0.054 0.000 2.351 104 S HA -0.156 4.307 4.470 -0.012 0.000 0.220 104 S C 2.074 176.617 174.600 -0.095 0.000 1.035 104 S CA 1.450 59.618 58.200 -0.053 0.000 1.031 104 S CB -0.259 62.903 63.200 -0.063 0.000 0.928 104 S HN 0.359 nan 8.310 nan 0.000 0.433 105 L N 0.581 121.773 121.223 -0.052 0.000 2.162 105 L HA 0.300 4.633 4.340 -0.012 0.000 0.205 105 L C 1.818 178.674 176.870 -0.024 0.000 1.086 105 L CA 1.400 56.231 54.840 -0.014 0.000 0.778 105 L CB -0.645 41.443 42.059 0.048 0.000 0.928 105 L HN 0.227 nan 8.230 nan 0.000 0.446 106 L N -1.363 119.871 121.223 0.018 0.000 2.291 106 L HA -0.028 4.305 4.340 -0.012 0.000 0.214 106 L C 2.283 178.994 176.870 -0.264 0.000 1.120 106 L CA 1.162 56.020 54.840 0.030 0.000 0.799 106 L CB -0.166 42.038 42.059 0.241 0.000 0.925 106 L HN 0.249 nan 8.230 nan 0.000 0.446 107 V N -1.892 117.810 119.914 -0.354 0.000 2.341 107 V HA -0.151 3.961 4.120 -0.012 0.000 0.240 107 V C 2.171 178.075 176.094 -0.316 0.000 1.035 107 V CA 2.034 64.112 62.300 -0.370 0.000 1.033 107 V CB 0.283 31.889 31.823 -0.361 0.000 0.678 107 V HN 0.490 nan 8.190 nan 0.000 0.464 108 T N 1.190 115.585 114.554 -0.266 0.000 2.684 108 T HA 0.005 4.348 4.350 -0.012 0.000 0.253 108 T C 1.881 176.314 174.700 -0.445 0.000 1.057 108 T CA 1.442 63.402 62.100 -0.233 0.000 1.162 108 T CB -0.424 68.317 68.868 -0.212 0.000 0.868 108 T HN 0.162 nan 8.240 nan 0.000 0.409 109 L N 0.807 121.711 121.223 -0.532 0.000 1.978 109 L HA -0.269 4.064 4.340 -0.012 0.000 0.235 109 L C 2.155 178.580 176.870 -0.740 0.000 1.094 109 L CA 2.927 57.395 54.840 -0.620 0.000 0.814 109 L CB -1.127 40.695 42.059 -0.395 0.000 0.911 109 L HN 0.605 nan 8.230 nan 0.000 0.442 110 A N -3.551 118.621 122.820 -1.080 0.000 3.560 110 A HA -0.158 4.155 4.320 -0.012 0.000 0.131 110 A C 1.668 178.960 177.584 -0.486 0.000 1.300 110 A CA 0.741 51.930 52.037 -1.413 0.000 1.196 110 A CB -1.447 16.841 19.000 -1.187 0.000 0.851 110 A HN 0.211 nan 8.150 nan 0.000 0.406 111 S N -0.441 115.017 115.700 -0.403 0.000 2.387 111 S HA -0.247 4.216 4.470 -0.012 0.000 0.230 111 S C 1.704 176.111 174.600 -0.323 0.000 1.035 111 S CA 2.663 60.688 58.200 -0.293 0.000 1.014 111 S CB -0.446 62.627 63.200 -0.212 0.000 0.836 111 S HN 0.733 nan 8.310 nan 0.000 0.466 112 H N 0.533 119.370 119.070 -0.388 0.000 2.406 112 H HA 0.367 4.915 4.556 -0.014 0.000 0.304 112 H C 0.722 175.936 175.328 -0.189 0.000 1.042 112 H CA 1.083 56.972 56.048 -0.264 0.000 1.360 112 H CB 0.056 29.619 29.762 -0.331 0.000 1.448 112 H HN 0.420 nan 8.280 nan 0.000 0.553 113 L N -0.829 120.308 121.223 -0.143 0.000 2.457 113 L HA 0.510 4.843 4.340 -0.012 0.000 0.252 113 L C -2.680 174.194 176.870 0.007 0.000 1.132 113 L CA -1.800 53.028 54.840 -0.021 0.000 0.938 113 L CB 2.251 44.328 42.059 0.029 0.000 1.246 113 L HN -0.063 nan 8.230 nan 0.000 0.476 114 P HA 0.185 nan 4.420 nan 0.000 0.263 114 P C 0.801 178.138 177.300 0.061 0.000 1.448 114 P CA 0.142 63.254 63.100 0.020 0.000 0.983 114 P CB 0.930 32.585 31.700 -0.075 0.000 1.481 115 T N -1.662 112.921 114.554 0.049 0.000 3.040 115 T HA 0.146 4.489 4.350 -0.012 0.000 0.250 115 T C 1.345 176.086 174.700 0.069 0.000 1.058 115 T CA 0.638 62.766 62.100 0.046 0.000 0.988 115 T CB -0.184 68.700 68.868 0.026 0.000 0.993 115 T HN 0.065 nan 8.240 nan 0.000 0.519 116 N N 0.096 118.851 118.700 0.090 0.000 2.622 116 N HA 0.263 4.996 4.740 -0.012 0.000 0.213 116 N C 0.346 175.985 175.510 0.214 0.000 1.037 116 N CA -0.063 53.057 53.050 0.115 0.000 0.999 116 N CB 0.207 38.755 38.487 0.101 0.000 1.342 116 N HN 0.278 nan 8.380 nan 0.000 0.465 117 F N 3.229 123.186 119.950 0.012 0.000 2.705 117 F HA 0.176 4.698 4.527 -0.009 0.000 0.355 117 F C 0.244 176.068 175.800 0.039 0.000 1.172 117 F CA -0.835 57.175 58.000 0.016 0.000 1.332 117 F CB -0.793 38.201 39.000 -0.010 0.000 1.621 117 F HN 0.009 nan 8.300 nan 0.000 0.605 118 T N 1.579 116.172 114.554 0.064 0.000 2.746 118 T HA -0.146 4.197 4.350 -0.012 0.000 0.267 118 T C -1.551 173.111 174.700 -0.063 0.000 1.022 118 T CA -0.918 61.182 62.100 -0.001 0.000 1.144 118 T CB 0.241 69.108 68.868 -0.001 0.000 1.061 118 T HN 0.275 nan 8.240 nan 0.000 0.470 119 P HA -0.014 nan 4.420 nan 0.000 0.216 119 P C 1.594 178.832 177.300 -0.102 0.000 1.150 119 P CA 1.559 64.641 63.100 -0.031 0.000 0.837 119 P CB -0.299 31.390 31.700 -0.018 0.000 0.786 120 A N -1.245 121.525 122.820 -0.084 0.000 2.072 120 A HA -0.001 4.312 4.320 -0.012 0.000 0.216 120 A C 2.174 179.703 177.584 -0.092 0.000 1.156 120 A CA 1.053 53.044 52.037 -0.077 0.000 0.701 120 A CB -1.045 17.925 19.000 -0.050 0.000 0.816 120 A HN 0.033 nan 8.150 nan 0.000 0.458 121 V N -0.083 119.758 119.914 -0.121 0.000 2.436 121 V HA -0.141 3.972 4.120 -0.012 0.000 0.240 121 V C 2.362 178.291 176.094 -0.275 0.000 1.040 121 V CA 1.817 64.048 62.300 -0.115 0.000 1.052 121 V CB -1.177 30.618 31.823 -0.048 0.000 0.707 121 V HN 0.940 nan 8.190 nan 0.000 0.469 122 H N 1.210 119.723 119.070 -0.929 0.000 2.426 122 H HA -0.099 4.450 4.556 -0.011 0.000 0.298 122 H C 1.982 177.043 175.328 -0.445 0.000 1.107 122 H CA 1.835 57.271 56.048 -1.020 0.000 1.298 122 H CB -0.515 28.641 29.762 -1.010 0.000 1.377 122 H HN 0.326 nan 8.280 nan 0.000 0.519 123 A N 1.785 124.460 122.820 -0.242 0.000 1.848 123 A HA -0.388 3.925 4.320 -0.012 0.000 0.217 123 A C 2.128 179.662 177.584 -0.083 0.000 1.220 123 A CA 2.219 54.131 52.037 -0.209 0.000 0.645 123 A CB -1.306 17.599 19.000 -0.158 0.000 0.842 123 A HN 0.836 nan 8.150 nan 0.000 0.451 124 N N 0.415 119.079 118.700 -0.061 0.000 2.002 124 N HA -0.216 4.517 4.740 -0.012 0.000 0.199 124 N C 1.651 177.187 175.510 0.043 0.000 1.067 124 N CA 1.704 54.746 53.050 -0.013 0.000 0.870 124 N CB -0.730 37.744 38.487 -0.022 0.000 1.073 124 N HN 0.413 nan 8.380 nan 0.000 0.432 125 L N 0.745 122.020 121.223 0.087 0.000 2.077 125 L HA -0.371 3.962 4.340 -0.012 0.000 0.231 125 L C 2.571 179.583 176.870 0.236 0.000 1.100 125 L CA 1.715 56.687 54.840 0.221 0.000 0.819 125 L CB -1.069 41.174 42.059 0.307 0.000 0.913 125 L HN 0.439 nan 8.230 nan 0.000 0.446 126 N N 0.356 119.164 118.700 0.181 0.000 2.018 126 N HA -0.228 4.505 4.740 -0.012 0.000 0.196 126 N C 1.672 177.230 175.510 0.080 0.000 1.043 126 N CA 1.881 55.016 53.050 0.142 0.000 0.856 126 N CB -0.116 38.425 38.487 0.090 0.000 1.042 126 N HN 0.264 nan 8.380 nan 0.000 0.423 127 K N 0.440 120.875 120.400 0.057 0.000 2.077 127 K HA -0.229 4.084 4.320 -0.012 0.000 0.213 127 K C 2.162 178.799 176.600 0.061 0.000 1.051 127 K CA 1.394 57.706 56.287 0.042 0.000 0.929 127 K CB -1.288 31.233 32.500 0.035 0.000 0.715 127 K HN 0.454 nan 8.250 nan 0.000 0.451 128 F N 1.820 121.751 119.950 -0.030 0.000 2.000 128 F HA -0.201 4.318 4.527 -0.013 0.000 0.295 128 F C 2.177 177.946 175.800 -0.051 0.000 1.159 128 F CA 1.298 59.269 58.000 -0.047 0.000 1.171 128 F CB -0.121 38.838 39.000 -0.068 0.000 0.971 128 F HN -0.125 nan 8.300 nan 0.000 0.479 129 L N 0.405 121.542 121.223 -0.143 0.000 2.062 129 L HA 0.139 4.472 4.340 -0.012 0.000 0.202 129 L C 2.828 179.627 176.870 -0.119 0.000 1.079 129 L CA 0.785 55.492 54.840 -0.221 0.000 0.755 129 L CB -1.779 40.195 42.059 -0.141 0.000 0.913 129 L HN 0.212 nan 8.230 nan 0.000 0.445 130 A N 0.606 123.392 122.820 -0.057 0.000 2.067 130 A HA -0.320 3.993 4.320 -0.012 0.000 0.224 130 A C 2.006 179.527 177.584 -0.105 0.000 1.172 130 A CA 2.792 54.784 52.037 -0.074 0.000 0.662 130 A CB -1.155 17.822 19.000 -0.038 0.000 0.814 130 A HN 0.675 nan 8.150 nan 0.000 0.468 131 N N -1.826 116.802 118.700 -0.121 0.000 2.439 131 N HA -0.018 4.714 4.740 -0.012 0.000 0.176 131 N C 1.501 176.895 175.510 -0.194 0.000 1.029 131 N CA 0.696 53.672 53.050 -0.123 0.000 0.886 131 N CB -0.024 38.429 38.487 -0.056 0.000 1.057 131 N HN 0.626 nan 8.380 nan 0.000 0.437 132 D N 0.017 120.240 120.400 -0.295 0.000 2.144 132 D HA -0.065 4.568 4.640 -0.012 0.000 0.199 132 D C 1.518 177.630 176.300 -0.314 0.000 0.984 132 D CA 1.214 55.005 54.000 -0.348 0.000 0.834 132 D CB 0.225 40.629 40.800 -0.660 0.000 0.955 132 D HN 0.004 nan 8.370 nan 0.000 0.465 133 S N -0.725 114.778 115.700 -0.328 0.000 2.354 133 S HA -0.090 4.372 4.470 -0.012 0.000 0.200 133 S C 2.037 176.413 174.600 -0.373 0.000 1.055 133 S CA 1.374 59.359 58.200 -0.358 0.000 1.077 133 S CB -0.884 62.189 63.200 -0.211 0.000 0.992 133 S HN 0.325 nan 8.310 nan 0.000 0.423 134 T N 2.681 117.091 114.554 -0.239 0.000 2.597 134 T HA -0.168 4.174 4.350 -0.012 0.000 0.267 134 T C 2.047 176.650 174.700 -0.161 0.000 1.053 134 T CA 1.984 63.989 62.100 -0.159 0.000 1.165 134 T CB -0.857 67.956 68.868 -0.092 0.000 0.863 134 T HN 0.363 nan 8.240 nan 0.000 0.427 135 V N 0.481 120.305 119.914 -0.150 0.000 2.488 135 V HA 0.075 4.188 4.120 -0.012 0.000 0.246 135 V C 2.193 178.204 176.094 -0.138 0.000 1.046 135 V CA 1.062 63.298 62.300 -0.106 0.000 1.053 135 V CB -0.832 30.936 31.823 -0.093 0.000 0.679 135 V HN 0.355 nan 8.190 nan 0.000 0.458 136 L N 0.460 121.538 121.223 -0.243 0.000 2.265 136 L HA -0.061 4.272 4.340 -0.012 0.000 0.215 136 L C 2.349 179.074 176.870 -0.242 0.000 1.117 136 L CA 2.284 56.964 54.840 -0.268 0.000 0.782 136 L CB -1.425 40.344 42.059 -0.484 0.000 0.914 136 L HN 0.497 nan 8.230 nan 0.000 0.441 137 T N -1.849 112.566 114.554 -0.232 0.000 3.146 137 T HA 0.048 4.391 4.350 -0.012 0.000 0.235 137 T C 1.620 176.362 174.700 0.070 0.000 0.985 137 T CA 0.862 63.010 62.100 0.080 0.000 1.265 137 T CB 0.554 69.433 68.868 0.018 0.000 0.946 137 T HN 0.158 nan 8.240 nan 0.000 0.418 138 S N 0.699 116.428 115.700 0.048 0.000 2.933 138 S HA -0.375 4.088 4.470 -0.012 0.000 0.467 138 S C 1.706 176.329 174.600 0.039 0.000 1.198 138 S CA 2.272 60.492 58.200 0.034 0.000 2.572 138 S CB -1.071 62.110 63.200 -0.032 0.000 1.953 138 S HN 0.434 nan 8.310 nan 0.000 0.493 139 K N 1.418 121.787 120.400 -0.053 0.000 2.184 139 K HA -0.213 4.099 4.320 -0.012 0.000 0.210 139 K C 0.448 177.071 176.600 0.039 0.000 1.048 139 K CA 2.268 58.495 56.287 -0.100 0.000 0.931 139 K CB -0.277 31.992 32.500 -0.385 0.000 0.718 139 K HN 0.782 nan 8.250 nan 0.000 0.465 140 Y N -1.706 118.617 120.300 0.038 0.000 2.457 140 Y HA 0.687 5.229 4.550 -0.013 0.000 0.343 140 Y C -0.354 175.551 175.900 0.009 0.000 0.994 140 Y CA -1.889 56.226 58.100 0.026 0.000 1.031 140 Y CB 1.311 39.794 38.460 0.039 0.000 1.246 140 Y HN 0.069 nan 8.280 nan 0.000 0.449 141 R N 0.000 120.603 120.500 0.171 0.000 2.786 141 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 141 R CA 0.000 56.144 56.100 0.074 0.000 0.921 141 R CB 0.000 30.324 30.300 0.040 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535