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 1u14_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXHQVISATT NPAKIQAILQ AFEEIFGEGS CHITPVAVES GVPEQPFGSE DATA SEQUENCE ETRAGARNRV DNARRLHPQA DFWVAIEAGI DDDATFSWVV IDNGVQRGEA DATA SEQUENCE RSATLPLPAV ILDRVRQGEA LGPVXSQYTG IDEIGRKEGA IGVFTAGKLT DATA SEQUENCE RSSVYYQAVI LALSPFHNA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.497 177.584 -0.145 0.000 1.274 0 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 0 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 3 Q N 2.556 122.370 119.800 0.023 0.000 2.377 3 Q HA 0.316 4.657 4.340 0.002 0.000 0.249 3 Q C 0.094 175.975 176.000 -0.199 0.000 1.005 3 Q CA -0.486 55.277 55.803 -0.067 0.000 0.912 3 Q CB 1.979 30.658 28.738 -0.098 0.000 1.223 3 Q HN 0.282 nan 8.270 nan 0.000 0.459 4 V N 4.868 124.628 119.914 -0.256 0.000 2.328 4 V HA 0.272 4.393 4.120 0.002 0.000 0.278 4 V C 0.177 176.031 176.094 -0.400 0.000 1.021 4 V CA -0.685 61.364 62.300 -0.419 0.000 0.838 4 V CB 1.222 32.602 31.823 -0.739 0.000 0.999 4 V HN 0.551 nan 8.190 nan 0.000 0.447 5 I N 4.154 124.478 120.570 -0.410 0.000 2.337 5 I HA 0.235 4.406 4.170 0.002 0.000 0.291 5 I C 0.692 176.714 176.117 -0.158 0.000 1.046 5 I CA 0.508 61.637 61.300 -0.285 0.000 1.324 5 I CB 1.267 39.147 38.000 -0.200 0.000 1.409 5 I HN 0.628 nan 8.210 nan 0.000 0.494 6 S N 5.675 121.286 115.700 -0.148 0.000 2.422 6 S HA 0.545 5.016 4.470 0.002 0.000 0.298 6 S C 0.493 175.084 174.600 -0.016 0.000 1.118 6 S CA -0.665 57.488 58.200 -0.078 0.000 1.083 6 S CB 0.862 64.001 63.200 -0.102 0.000 0.971 6 S HN 0.691 nan 8.310 nan 0.000 0.478 7 A N 4.505 127.346 122.820 0.034 0.000 3.117 7 A HA 0.526 4.847 4.320 0.002 0.000 0.255 7 A C 0.579 178.186 177.584 0.038 0.000 1.583 7 A CA -0.211 51.859 52.037 0.056 0.000 1.234 7 A CB -0.923 18.128 19.000 0.085 0.000 1.076 7 A HN 0.911 nan 8.150 nan 0.000 0.653 8 T N -1.512 113.056 114.554 0.022 0.000 3.003 8 T HA 0.329 4.680 4.350 0.002 0.000 0.354 8 T C 0.409 175.114 174.700 0.009 0.000 1.651 8 T CA 0.342 62.454 62.100 0.021 0.000 1.103 8 T CB 0.778 69.664 68.868 0.030 0.000 1.450 8 T HN 0.590 nan 8.240 nan 0.000 0.484 9 T N 0.311 114.871 114.554 0.011 0.000 3.092 9 T HA 0.296 4.647 4.350 0.002 0.000 0.258 9 T C 0.567 175.272 174.700 0.008 0.000 1.031 9 T CA -0.391 61.711 62.100 0.004 0.000 0.925 9 T CB -0.167 68.704 68.868 0.005 0.000 1.036 9 T HN 0.529 nan 8.240 nan 0.000 0.544 10 N N 3.105 121.816 118.700 0.019 0.000 2.431 10 N HA 0.123 4.864 4.740 0.002 0.000 0.265 10 N C -1.818 173.707 175.510 0.025 0.000 1.184 10 N CA -1.702 51.363 53.050 0.026 0.000 0.943 10 N CB 1.779 40.293 38.487 0.045 0.000 1.080 10 N HN 0.020 nan 8.380 nan 0.000 0.477 11 P HA -0.069 nan 4.420 nan 0.000 0.218 11 P C 0.853 178.164 177.300 0.018 0.000 1.149 11 P CA 1.090 64.195 63.100 0.008 0.000 0.817 11 P CB 0.130 31.829 31.700 -0.002 0.000 0.785 12 A N 0.323 123.156 122.820 0.022 0.000 1.902 12 A HA -0.203 4.118 4.320 0.002 0.000 0.217 12 A C 2.160 179.795 177.584 0.085 0.000 1.181 12 A CA 1.739 53.790 52.037 0.022 0.000 0.623 12 A CB -1.018 17.973 19.000 -0.015 0.000 0.818 12 A HN 0.138 nan 8.150 nan 0.000 0.443 13 K N -0.506 119.971 120.400 0.129 0.000 2.057 13 K HA 0.004 4.325 4.320 0.002 0.000 0.206 13 K C 1.771 178.437 176.600 0.111 0.000 1.050 13 K CA 1.434 57.829 56.287 0.181 0.000 0.935 13 K CB -0.351 32.243 32.500 0.156 0.000 0.715 13 K HN 0.507 nan 8.250 nan 0.000 0.439 14 I N 1.340 121.945 120.570 0.058 0.000 2.286 14 I HA -0.312 3.859 4.170 0.002 0.000 0.248 14 I C 2.789 178.926 176.117 0.034 0.000 1.115 14 I CA 1.252 62.564 61.300 0.020 0.000 1.392 14 I CB -0.196 37.797 38.000 -0.012 0.000 1.065 14 I HN 0.279 nan 8.210 nan 0.000 0.418 15 Q N 0.936 120.764 119.800 0.047 0.000 2.079 15 Q HA -0.205 4.136 4.340 0.002 0.000 0.200 15 Q C 2.364 178.424 176.000 0.101 0.000 0.974 15 Q CA 1.741 57.573 55.803 0.049 0.000 0.840 15 Q CB -0.073 28.681 28.738 0.027 0.000 0.898 15 Q HN 0.544 nan 8.270 nan 0.000 0.430 16 A N 0.724 123.631 122.820 0.145 0.000 1.902 16 A HA -0.170 4.152 4.320 0.002 0.000 0.217 16 A C 1.973 179.698 177.584 0.235 0.000 1.181 16 A CA 1.350 53.527 52.037 0.233 0.000 0.623 16 A CB -0.643 18.523 19.000 0.278 0.000 0.818 16 A HN 0.467 nan 8.150 nan 0.000 0.443 17 I N -0.973 119.702 120.570 0.176 0.000 2.163 17 I HA -0.218 3.953 4.170 0.002 0.000 0.240 17 I C 2.442 178.691 176.117 0.220 0.000 1.081 17 I CA 1.237 62.655 61.300 0.198 0.000 1.353 17 I CB -0.337 37.705 38.000 0.071 0.000 1.054 17 I HN 0.392 nan 8.210 nan 0.000 0.407 18 L N 0.732 122.016 121.223 0.102 0.000 1.989 18 L HA -0.283 4.058 4.340 0.002 0.000 0.211 18 L C 2.547 179.514 176.870 0.162 0.000 1.071 18 L CA 1.971 56.861 54.840 0.085 0.000 0.749 18 L CB -0.728 41.343 42.059 0.020 0.000 0.890 18 L HN 0.247 nan 8.230 nan 0.000 0.431 19 Q N -0.866 119.039 119.800 0.174 0.000 2.084 19 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 19 Q C 2.244 178.437 176.000 0.322 0.000 0.978 19 Q CA 1.637 57.561 55.803 0.201 0.000 0.844 19 Q CB -0.382 28.436 28.738 0.132 0.000 0.898 19 Q HN 0.714 nan 8.270 nan 0.000 0.426 20 A N 0.369 123.392 122.820 0.339 0.000 1.877 20 A HA -0.163 4.159 4.320 0.002 0.000 0.216 20 A C 1.785 179.357 177.584 -0.020 0.000 1.186 20 A CA 1.127 53.213 52.037 0.081 0.000 0.620 20 A CB -0.777 18.155 19.000 -0.114 0.000 0.822 20 A HN 0.299 nan 8.150 nan 0.000 0.443 21 F N 0.390 120.323 119.950 -0.027 0.000 2.171 21 F HA -0.123 4.405 4.527 0.001 0.000 0.300 21 F C 2.528 178.369 175.800 0.069 0.000 1.090 21 F CA 1.759 59.764 58.000 0.008 0.000 1.293 21 F CB -0.145 38.854 39.000 -0.000 0.000 1.013 21 F HN 0.308 nan 8.300 nan 0.000 0.486 22 E N -0.372 119.966 120.200 0.230 0.000 2.106 22 E HA -0.221 4.130 4.350 0.002 0.000 0.192 22 E C 2.000 178.643 176.600 0.072 0.000 0.984 22 E CA 1.098 57.591 56.400 0.156 0.000 0.806 22 E CB -0.134 29.640 29.700 0.122 0.000 0.750 22 E HN 0.291 nan 8.360 nan 0.000 0.458 23 E N 0.806 121.030 120.200 0.040 0.000 2.106 23 E HA -0.140 4.211 4.350 0.002 0.000 0.192 23 E C 1.833 178.341 176.600 -0.154 0.000 0.984 23 E CA 0.832 57.225 56.400 -0.012 0.000 0.806 23 E CB 0.051 29.788 29.700 0.062 0.000 0.750 23 E HN 0.127 nan 8.360 nan 0.000 0.458 24 I N -0.533 119.835 120.570 -0.337 0.000 2.400 24 I HA -0.097 4.074 4.170 0.002 0.000 0.248 24 I C 1.300 177.039 176.117 -0.629 0.000 1.109 24 I CA 1.012 61.898 61.300 -0.690 0.000 1.425 24 I CB -0.677 36.605 38.000 -1.197 0.000 1.094 24 I HN 0.094 nan 8.210 nan 0.000 0.425 25 F N 0.747 120.644 119.950 -0.088 0.000 2.731 25 F HA 0.479 5.007 4.527 0.001 0.000 0.298 25 F C 1.210 177.053 175.800 0.072 0.000 1.106 25 F CA 0.179 58.194 58.000 0.026 0.000 1.329 25 F CB -0.070 38.995 39.000 0.109 0.000 1.100 25 F HN 0.132 nan 8.300 nan 0.000 0.592 26 G N 0.897 109.798 108.800 0.168 0.000 2.576 26 G HA2 -0.136 3.825 3.960 0.002 0.000 0.686 26 G HA3 -0.136 3.825 3.960 0.002 0.000 0.686 26 G C -0.761 174.209 174.900 0.117 0.000 1.242 26 G CA -1.123 44.047 45.100 0.117 0.000 0.819 26 G HN 0.078 nan 8.290 nan 0.000 0.655 27 E N 0.153 120.398 120.200 0.076 0.000 2.465 27 E HA 0.388 4.739 4.350 0.002 0.000 0.260 27 E C 1.526 178.163 176.600 0.061 0.000 0.980 27 E CA 1.376 57.814 56.400 0.064 0.000 0.927 27 E CB 0.090 29.814 29.700 0.041 0.000 0.934 27 E HN 2.309 nan 8.360 nan 0.000 0.459 28 G N 2.956 111.792 108.800 0.060 0.000 2.153 28 G HA2 -0.347 3.614 3.960 0.002 0.000 0.252 28 G HA3 -0.347 3.614 3.960 0.002 0.000 0.252 28 G C 0.734 175.660 174.900 0.045 0.000 0.994 28 G CA 0.860 45.988 45.100 0.047 0.000 0.698 28 G HN 0.656 nan 8.290 nan 0.000 0.521 29 S N -2.292 113.456 115.700 0.080 0.000 2.503 29 S HA 0.393 4.864 4.470 0.002 0.000 0.217 29 S C 0.910 175.540 174.600 0.049 0.000 0.999 29 S CA 0.679 58.914 58.200 0.058 0.000 0.914 29 S CB 0.430 63.736 63.200 0.176 0.000 0.782 29 S HN 0.812 nan 8.310 nan 0.000 0.520 30 C N 2.041 121.406 119.300 0.109 0.000 2.455 30 C HA 0.697 5.158 4.460 0.002 0.000 0.320 30 C C -0.522 174.505 174.990 0.063 0.000 1.226 30 C CA -0.854 58.223 59.018 0.098 0.000 1.569 30 C CB 0.715 28.523 27.740 0.114 0.000 2.200 30 C HN 0.691 nan 8.230 nan 0.000 0.491 31 H N 2.019 121.047 119.070 -0.071 0.000 2.511 31 H HA 0.689 5.246 4.556 0.002 0.000 0.328 31 H C -0.911 174.331 175.328 -0.142 0.000 1.044 31 H CA -0.472 55.522 56.048 -0.089 0.000 1.212 31 H CB 0.386 30.100 29.762 -0.081 0.000 1.428 31 H HN 0.472 nan 8.280 nan 0.000 0.483 32 I N 4.650 124.891 120.570 -0.547 0.000 2.331 32 I HA 0.188 4.359 4.170 0.002 0.000 0.292 32 I C 0.174 175.966 176.117 -0.541 0.000 0.998 32 I CA -0.236 60.788 61.300 -0.459 0.000 1.267 32 I CB 1.544 39.352 38.000 -0.320 0.000 1.386 32 I HN 0.646 nan 8.210 nan 0.000 0.476 33 T N 8.274 122.599 114.554 -0.381 0.000 2.874 33 T HA 0.391 4.742 4.350 0.002 0.000 0.321 33 T C -2.502 172.063 174.700 -0.225 0.000 1.075 33 T CA -1.289 60.641 62.100 -0.283 0.000 0.966 33 T CB 0.859 69.569 68.868 -0.264 0.000 1.001 33 T HN 0.224 nan 8.240 nan 0.000 0.476 34 P HA 0.315 nan 4.420 nan 0.000 0.276 34 P C -0.737 176.527 177.300 -0.061 0.000 1.235 34 P CA -0.444 62.599 63.100 -0.096 0.000 0.772 34 P CB 0.672 32.332 31.700 -0.067 0.000 0.871 35 V N -0.064 119.835 119.914 -0.027 0.000 2.841 35 V HA 0.872 4.993 4.120 0.002 0.000 0.310 35 V C -0.670 175.450 176.094 0.044 0.000 1.090 35 V CA -1.549 60.770 62.300 0.032 0.000 0.930 35 V CB 1.887 33.760 31.823 0.082 0.000 1.014 35 V HN 0.524 nan 8.190 nan 0.000 0.425 36 A N 4.203 127.054 122.820 0.052 0.000 2.279 36 A HA 0.823 5.144 4.320 0.002 0.000 0.306 36 A C -0.024 177.591 177.584 0.051 0.000 1.300 36 A CA 0.011 52.073 52.037 0.042 0.000 0.925 36 A CB 0.241 19.261 19.000 0.033 0.000 1.152 36 A HN 2.165 nan 8.150 nan 0.000 0.544 37 V N 0.913 120.856 119.914 0.048 0.000 3.040 37 V HA 0.746 4.867 4.120 0.002 0.000 0.312 37 V C -0.271 175.842 176.094 0.031 0.000 1.115 37 V CA -1.055 61.273 62.300 0.046 0.000 0.998 37 V CB 1.780 33.640 31.823 0.061 0.000 1.042 37 V HN 0.918 nan 8.190 nan 0.000 0.433 38 E N 1.231 121.445 120.200 0.023 0.000 2.319 38 E HA 0.354 4.705 4.350 0.002 0.000 0.268 38 E C 0.482 177.089 176.600 0.012 0.000 1.050 38 E CA 0.119 56.527 56.400 0.015 0.000 0.878 38 E CB 1.702 31.408 29.700 0.009 0.000 1.066 38 E HN 0.880 nan 8.360 nan 0.000 0.406 39 S N 1.466 117.171 115.700 0.008 0.000 2.524 39 S HA 0.178 4.649 4.470 0.002 0.000 0.216 39 S C 1.566 176.166 174.600 -0.000 0.000 0.987 39 S CA 0.182 58.385 58.200 0.005 0.000 0.909 39 S CB -0.122 63.080 63.200 0.003 0.000 0.781 39 S HN 1.029 nan 8.310 nan 0.000 0.521 40 G N 0.731 109.531 108.800 0.000 0.000 2.189 40 G HA2 -0.276 3.685 3.960 0.002 0.000 0.267 40 G HA3 -0.276 3.685 3.960 0.002 0.000 0.267 40 G C 0.238 175.138 174.900 -0.000 0.000 0.975 40 G CA 0.715 45.814 45.100 -0.001 0.000 0.644 40 G HN 1.698 nan 8.290 nan 0.000 0.537 41 V N -3.544 116.369 119.914 -0.001 0.000 3.102 41 V HA 0.915 5.036 4.120 0.002 0.000 0.312 41 V C -2.276 173.815 176.094 -0.005 0.000 1.135 41 V CA -2.544 59.756 62.300 0.000 0.000 1.022 41 V CB 1.567 33.392 31.823 0.003 0.000 1.056 41 V HN 0.037 nan 8.190 nan 0.000 0.436 42 P HA 0.149 nan 4.420 nan 0.000 0.266 42 P C -0.256 177.022 177.300 -0.038 0.000 1.193 42 P CA 0.136 63.226 63.100 -0.017 0.000 0.770 42 P CB 0.230 31.924 31.700 -0.011 0.000 0.836 43 E N 2.057 122.232 120.200 -0.042 0.000 2.414 43 E HA -0.075 4.276 4.350 0.002 0.000 0.263 43 E C 0.095 176.630 176.600 -0.108 0.000 1.000 43 E CA 0.354 56.719 56.400 -0.058 0.000 0.914 43 E CB 0.186 29.860 29.700 -0.043 0.000 0.948 43 E HN 0.455 nan 8.360 nan 0.000 0.444 44 Q N 0.681 120.404 119.800 -0.130 0.000 2.440 44 Q HA -0.127 4.215 4.340 0.002 0.000 0.325 44 Q C -2.390 173.425 176.000 -0.308 0.000 1.454 44 Q CA -0.450 55.222 55.803 -0.218 0.000 0.828 44 Q CB -0.732 27.860 28.738 -0.244 0.000 1.104 44 Q HN 0.222 nan 8.270 nan 0.000 0.358 45 P HA 0.082 nan 4.420 nan 0.000 0.269 45 P C -0.528 176.668 177.300 -0.174 0.000 1.215 45 P CA 0.170 63.188 63.100 -0.136 0.000 0.780 45 P CB 0.337 32.029 31.700 -0.013 0.000 0.898 46 F N 1.632 121.609 119.950 0.045 0.000 2.411 46 F HA 0.559 5.086 4.527 -0.000 0.000 0.355 46 F C 1.224 177.090 175.800 0.109 0.000 1.117 46 F CA 0.449 58.491 58.000 0.070 0.000 1.139 46 F CB 0.315 39.346 39.000 0.053 0.000 1.120 46 F HN 0.557 nan 8.300 nan 0.000 0.493 47 G N 1.894 110.918 108.800 0.373 0.000 2.770 47 G HA2 -0.115 3.846 3.960 0.002 0.000 0.686 47 G HA3 -0.115 3.846 3.960 0.002 0.000 0.686 47 G C 0.386 175.527 174.900 0.403 0.000 1.180 47 G CA -0.385 44.908 45.100 0.322 0.000 0.767 47 G HN 0.739 nan 8.290 nan 0.000 0.646 48 S N 0.361 116.307 115.700 0.410 0.000 2.359 48 S HA -0.117 4.354 4.470 0.002 0.000 0.224 48 S C 2.162 176.985 174.600 0.371 0.000 1.035 48 S CA 2.536 61.043 58.200 0.512 0.000 1.018 48 S CB -0.175 63.191 63.200 0.276 0.000 0.876 48 S HN 0.724 nan 8.310 nan 0.000 0.448 49 E N 0.722 121.030 120.200 0.180 0.000 2.110 49 E HA -0.103 4.249 4.350 0.002 0.000 0.193 49 E C 2.088 178.685 176.600 -0.006 0.000 0.988 49 E CA 1.432 57.846 56.400 0.024 0.000 0.804 49 E CB -0.193 29.520 29.700 0.022 0.000 0.745 49 E HN 0.538 nan 8.360 nan 0.000 0.458 50 E N -0.268 119.976 120.200 0.074 0.000 2.106 50 E HA -0.110 4.241 4.350 0.002 0.000 0.192 50 E C 2.041 178.673 176.600 0.053 0.000 0.984 50 E CA 1.520 57.956 56.400 0.059 0.000 0.806 50 E CB -0.281 29.479 29.700 0.100 0.000 0.750 50 E HN 0.144 nan 8.360 nan 0.000 0.458 51 T N 0.324 114.960 114.554 0.136 0.000 2.708 51 T HA -0.180 4.171 4.350 0.002 0.000 0.266 51 T C 1.854 176.601 174.700 0.078 0.000 1.037 51 T CA 1.480 63.680 62.100 0.167 0.000 1.146 51 T CB -0.185 68.913 68.868 0.385 0.000 0.865 51 T HN 0.120 nan 8.240 nan 0.000 0.435 52 R N 0.931 121.334 120.500 -0.161 0.000 2.096 52 R HA -0.052 4.289 4.340 0.002 0.000 0.235 52 R C 2.566 178.710 176.300 -0.259 0.000 1.127 52 R CA 1.408 57.178 56.100 -0.550 0.000 0.968 52 R CB -0.450 29.046 30.300 -1.341 0.000 0.861 52 R HN 0.370 nan 8.270 nan 0.000 0.440 53 A N 0.310 123.028 122.820 -0.170 0.000 1.908 53 A HA -0.090 4.231 4.320 0.002 0.000 0.218 53 A C 2.360 179.912 177.584 -0.053 0.000 1.181 53 A CA 1.739 53.717 52.037 -0.098 0.000 0.627 53 A CB -1.278 17.684 19.000 -0.063 0.000 0.818 53 A HN 0.592 nan 8.150 nan 0.000 0.445 54 G N -0.506 108.277 108.800 -0.028 0.000 2.440 54 G HA2 -0.035 3.926 3.960 0.002 0.000 0.218 54 G HA3 -0.035 3.926 3.960 0.002 0.000 0.218 54 G C 1.755 176.657 174.900 0.003 0.000 1.154 54 G CA 1.576 46.672 45.100 -0.007 0.000 0.767 54 G HN 0.823 nan 8.290 nan 0.000 0.552 55 A N 0.737 123.564 122.820 0.012 0.000 1.898 55 A HA 0.013 4.334 4.320 0.002 0.000 0.216 55 A C 2.453 180.053 177.584 0.026 0.000 1.181 55 A CA 1.652 53.712 52.037 0.040 0.000 0.620 55 A CB -0.383 18.669 19.000 0.087 0.000 0.819 55 A HN 0.361 nan 8.150 nan 0.000 0.442 56 R N -0.303 120.189 120.500 -0.013 0.000 2.081 56 R HA -0.115 4.226 4.340 0.002 0.000 0.235 56 R C 1.915 178.209 176.300 -0.010 0.000 1.131 56 R CA 1.471 57.562 56.100 -0.014 0.000 0.960 56 R CB -0.375 29.893 30.300 -0.053 0.000 0.856 56 R HN 0.496 nan 8.270 nan 0.000 0.436 57 N N 0.646 119.337 118.700 -0.016 0.000 2.104 57 N HA -0.146 4.595 4.740 0.002 0.000 0.190 57 N C 1.679 177.188 175.510 -0.002 0.000 1.024 57 N CA 1.219 54.261 53.050 -0.014 0.000 0.853 57 N CB -0.208 38.271 38.487 -0.012 0.000 1.008 57 N HN 0.206 nan 8.380 nan 0.000 0.424 58 R N 0.316 120.825 120.500 0.014 0.000 2.081 58 R HA -0.030 4.311 4.340 0.002 0.000 0.235 58 R C 2.084 178.412 176.300 0.046 0.000 1.131 58 R CA 0.861 56.980 56.100 0.032 0.000 0.960 58 R CB -0.396 29.929 30.300 0.042 0.000 0.856 58 R HN 0.054 nan 8.270 nan 0.000 0.436 59 V N 1.482 121.428 119.914 0.054 0.000 2.295 59 V HA -0.248 3.873 4.120 0.002 0.000 0.246 59 V C 1.601 177.681 176.094 -0.024 0.000 1.049 59 V CA 1.927 64.272 62.300 0.076 0.000 1.024 59 V CB -0.417 31.469 31.823 0.106 0.000 0.648 59 V HN 0.280 nan 8.190 nan 0.000 0.447 60 D N 0.255 120.625 120.400 -0.050 0.000 2.117 60 D HA -0.135 4.506 4.640 0.002 0.000 0.197 60 D C 2.023 178.257 176.300 -0.110 0.000 0.987 60 D CA 1.226 55.161 54.000 -0.109 0.000 0.829 60 D CB -0.393 40.363 40.800 -0.074 0.000 0.961 60 D HN 0.400 nan 8.370 nan 0.000 0.460 61 N N 0.649 119.319 118.700 -0.050 0.000 2.216 61 N HA -0.045 4.696 4.740 0.002 0.000 0.183 61 N C 1.725 177.235 175.510 0.000 0.000 1.017 61 N CA 1.049 54.084 53.050 -0.026 0.000 0.861 61 N CB -0.372 38.114 38.487 -0.001 0.000 0.986 61 N HN 0.109 nan 8.380 nan 0.000 0.428 62 A N 1.629 124.471 122.820 0.037 0.000 1.933 62 A HA -0.102 4.219 4.320 0.002 0.000 0.218 62 A C 2.232 179.874 177.584 0.098 0.000 1.175 62 A CA 1.055 53.185 52.037 0.154 0.000 0.628 62 A CB -0.330 18.824 19.000 0.257 0.000 0.814 62 A HN 0.188 nan 8.150 nan 0.000 0.444 63 R N -0.732 119.579 120.500 -0.315 0.000 2.081 63 R HA -0.074 4.267 4.340 0.002 0.000 0.235 63 R C 2.417 178.549 176.300 -0.280 0.000 1.131 63 R CA 1.384 57.019 56.100 -0.775 0.000 0.960 63 R CB -0.326 29.369 30.300 -1.009 0.000 0.856 63 R HN 0.496 nan 8.270 nan 0.000 0.436 64 R N 0.359 120.755 120.500 -0.172 0.000 2.096 64 R HA -0.127 4.214 4.340 0.002 0.000 0.235 64 R C 2.241 178.514 176.300 -0.046 0.000 1.127 64 R CA 1.018 57.061 56.100 -0.095 0.000 0.968 64 R CB -0.350 29.905 30.300 -0.075 0.000 0.861 64 R HN 0.098 nan 8.270 nan 0.000 0.440 65 L N -0.274 120.946 121.223 -0.005 0.000 2.109 65 L HA -0.070 4.271 4.340 0.002 0.000 0.207 65 L C 0.223 176.994 176.870 -0.164 0.000 1.086 65 L CA 1.890 56.705 54.840 -0.040 0.000 0.760 65 L CB -0.024 42.072 42.059 0.060 0.000 0.910 65 L HN 0.113 nan 8.230 nan 0.000 0.437 66 H N -1.049 118.115 119.070 0.157 0.000 2.379 66 H HA 0.269 4.826 4.556 0.002 0.000 0.229 66 H C -1.866 173.693 175.328 0.385 0.000 1.423 66 H CA -1.359 54.838 56.048 0.249 0.000 1.375 66 H CB 0.423 30.358 29.762 0.288 0.000 1.592 66 H HN 0.068 nan 8.280 nan 0.000 0.507 67 P HA -0.137 nan 4.420 nan 0.000 0.226 67 P C 0.889 178.403 177.300 0.358 0.000 1.153 67 P CA 0.906 64.141 63.100 0.225 0.000 0.777 67 P CB 0.644 32.383 31.700 0.064 0.000 0.794 68 Q N -0.914 119.068 119.800 0.303 0.000 2.280 68 Q HA 0.297 4.638 4.340 0.002 0.000 0.201 68 Q C 0.970 177.057 176.000 0.146 0.000 0.890 68 Q CA -0.310 55.614 55.803 0.202 0.000 0.947 68 Q CB 0.257 29.064 28.738 0.116 0.000 1.081 68 Q HN 0.166 nan 8.270 nan 0.000 0.502 69 A N 0.550 123.467 122.820 0.161 0.000 2.250 69 A HA 0.195 4.516 4.320 0.002 0.000 0.283 69 A C 0.667 177.947 177.584 -0.508 0.000 1.206 69 A CA -0.169 51.718 52.037 -0.249 0.000 0.840 69 A CB 0.484 19.174 19.000 -0.516 0.000 1.220 69 A HN 0.046 nan 8.150 nan 0.000 0.505 70 D N -1.669 118.348 120.400 -0.638 0.000 2.394 70 D HA 0.219 4.860 4.640 0.002 0.000 0.226 70 D C -0.623 175.034 176.300 -1.073 0.000 0.990 70 D CA 1.186 54.789 54.000 -0.661 0.000 0.902 70 D CB 0.239 40.808 40.800 -0.385 0.000 1.038 70 D HN 0.385 nan 8.370 nan 0.000 0.499 71 F N -0.553 118.888 119.950 -0.849 0.000 2.599 71 F HA 0.403 4.931 4.527 0.001 0.000 0.311 71 F C -0.670 174.637 175.800 -0.821 0.000 1.076 71 F CA -1.117 56.512 58.000 -0.619 0.000 0.937 71 F CB 2.057 40.862 39.000 -0.326 0.000 1.282 71 F HN -0.205 nan 8.300 nan 0.000 0.460 72 W N 2.447 123.827 121.300 0.132 0.000 2.739 72 W HA 0.715 5.377 4.660 0.003 0.000 0.331 72 W C -1.651 174.922 176.519 0.091 0.000 1.049 72 W CA -0.978 56.407 57.345 0.066 0.000 1.234 72 W CB 1.973 31.465 29.460 0.054 0.000 1.404 72 W HN 0.120 nan 8.180 nan 0.000 0.477 73 V N 2.294 122.336 119.914 0.213 0.000 2.638 73 V HA 0.779 4.901 4.120 0.002 0.000 0.306 73 V C -0.235 175.936 176.094 0.128 0.000 1.052 73 V CA -0.818 61.581 62.300 0.167 0.000 0.885 73 V CB 1.393 33.279 31.823 0.105 0.000 0.999 73 V HN 0.606 nan 8.190 nan 0.000 0.424 74 A N 5.166 128.063 122.820 0.129 0.000 2.401 74 A HA 0.972 5.293 4.320 0.002 0.000 0.310 74 A C -1.079 176.547 177.584 0.071 0.000 1.075 74 A CA -0.601 51.489 52.037 0.090 0.000 0.746 74 A CB 1.470 20.521 19.000 0.086 0.000 1.277 74 A HN 0.765 nan 8.150 nan 0.000 0.425 75 I N 1.343 121.928 120.570 0.026 0.000 2.439 75 I HA 0.357 4.528 4.170 0.002 0.000 0.283 75 I C -0.703 175.382 176.117 -0.053 0.000 1.023 75 I CA -0.302 60.966 61.300 -0.053 0.000 1.100 75 I CB 1.886 39.793 38.000 -0.155 0.000 1.238 75 I HN 0.727 nan 8.210 nan 0.000 0.445 76 E N 5.205 125.397 120.200 -0.014 0.000 2.158 76 E HA 0.683 5.034 4.350 0.002 0.000 0.271 76 E C -0.758 175.819 176.600 -0.039 0.000 0.911 76 E CA -0.491 55.909 56.400 0.000 0.000 0.767 76 E CB 1.737 31.467 29.700 0.051 0.000 1.120 76 E HN 0.645 nan 8.360 nan 0.000 0.405 77 A N 3.117 125.892 122.820 -0.076 0.000 2.331 77 A HA 0.769 5.090 4.320 0.002 0.000 0.283 77 A C 0.309 177.747 177.584 -0.244 0.000 1.142 77 A CA 0.334 52.283 52.037 -0.147 0.000 0.812 77 A CB 0.873 19.841 19.000 -0.053 0.000 1.074 77 A HN 0.660 nan 8.150 nan 0.000 0.497 78 G N 0.175 108.662 108.800 -0.521 0.000 2.866 78 G HA2 0.601 4.562 3.960 0.002 0.000 0.289 78 G HA3 0.601 4.562 3.960 0.002 0.000 0.289 78 G C -1.231 173.255 174.900 -0.691 0.000 1.396 78 G CA -0.564 44.217 45.100 -0.533 0.000 0.848 78 G HN 0.524 nan 8.290 nan 0.000 0.515 79 I N 0.517 120.903 120.570 -0.308 0.000 2.569 79 I HA 0.637 4.808 4.170 0.002 0.000 0.296 79 I C -1.275 175.062 176.117 0.367 0.000 1.028 79 I CA -0.450 60.859 61.300 0.016 0.000 1.082 79 I CB 1.899 39.959 38.000 0.100 0.000 1.264 79 I HN 0.488 nan 8.210 nan 0.000 0.429 80 D N 3.072 123.777 120.400 0.509 0.000 2.722 80 D HA 0.176 4.817 4.640 0.002 0.000 0.231 80 D C -1.159 175.302 176.300 0.268 0.000 1.218 80 D CA -0.113 54.139 54.000 0.421 0.000 0.753 80 D CB 1.357 42.442 40.800 0.476 0.000 1.471 80 D HN 0.550 nan 8.370 nan 0.000 0.455 81 D N 2.102 122.596 120.400 0.156 0.000 2.692 81 D HA -0.169 4.472 4.640 0.002 0.000 0.233 81 D C -0.637 175.720 176.300 0.095 0.000 1.172 81 D CA 1.504 55.560 54.000 0.092 0.000 0.636 81 D CB -0.716 40.114 40.800 0.050 0.000 1.028 81 D HN 0.542 nan 8.370 nan 0.000 0.419 82 D N -2.982 117.486 120.400 0.113 0.000 2.870 82 D HA -0.146 4.495 4.640 0.002 0.000 0.228 82 D C 0.022 176.382 176.300 0.100 0.000 1.147 82 D CA 1.478 55.532 54.000 0.090 0.000 0.757 82 D CB -1.346 39.482 40.800 0.046 0.000 1.091 82 D HN 0.653 nan 8.370 nan 0.000 0.429 83 A N -1.047 121.870 122.820 0.161 0.000 2.556 83 A HA 0.781 5.103 4.320 0.002 0.000 0.294 83 A C -0.157 177.569 177.584 0.237 0.000 1.091 83 A CA -0.184 51.963 52.037 0.183 0.000 0.704 83 A CB 2.260 21.372 19.000 0.187 0.000 1.300 83 A HN 0.042 nan 8.150 nan 0.000 0.406 84 T N 0.380 115.042 114.554 0.180 0.000 2.902 84 T HA 0.823 5.174 4.350 0.002 0.000 0.283 84 T C -0.772 174.035 174.700 0.179 0.000 1.009 84 T CA -0.184 61.957 62.100 0.068 0.000 1.051 84 T CB 0.083 68.969 68.868 0.031 0.000 0.999 84 T HN 1.459 nan 8.240 nan 0.000 0.474 85 F N 0.168 120.161 119.950 0.072 0.000 2.858 85 F HA 0.721 5.249 4.527 0.001 0.000 0.319 85 F C -0.865 174.951 175.800 0.028 0.000 1.166 85 F CA -1.173 56.855 58.000 0.046 0.000 0.899 85 F CB 0.778 39.754 39.000 -0.040 0.000 1.332 85 F HN 0.596 nan 8.300 nan 0.000 0.461 86 S N -0.837 114.931 115.700 0.115 0.000 2.570 86 S HA 0.722 5.193 4.470 0.002 0.000 0.286 86 S C -2.031 172.572 174.600 0.005 0.000 1.099 86 S CA -0.641 57.521 58.200 -0.063 0.000 0.913 86 S CB 1.617 64.551 63.200 -0.444 0.000 1.085 86 S HN 0.757 nan 8.310 nan 0.000 0.480 87 W N 1.233 122.565 121.300 0.054 0.000 2.469 87 W HA 0.625 5.287 4.660 0.003 0.000 0.320 87 W C -0.839 175.663 176.519 -0.028 0.000 1.086 87 W CA -0.582 56.796 57.345 0.054 0.000 1.211 87 W CB 1.837 31.351 29.460 0.090 0.000 1.298 87 W HN 0.570 nan 8.180 nan 0.000 0.525 88 V N 4.743 124.814 119.914 0.262 0.000 2.435 88 V HA 0.506 4.627 4.120 0.002 0.000 0.290 88 V C -0.456 175.798 176.094 0.267 0.000 1.030 88 V CA -0.984 61.423 62.300 0.178 0.000 0.881 88 V CB 1.302 33.180 31.823 0.092 0.000 0.983 88 V HN 0.246 nan 8.190 nan 0.000 0.445 89 V N 6.454 126.497 119.914 0.214 0.000 2.483 89 V HA 0.546 4.667 4.120 0.002 0.000 0.297 89 V C -0.422 175.813 176.094 0.234 0.000 1.027 89 V CA -0.368 62.062 62.300 0.215 0.000 0.855 89 V CB 1.853 33.768 31.823 0.154 0.000 0.995 89 V HN 0.689 nan 8.190 nan 0.000 0.424 90 I N 3.836 124.583 120.570 0.296 0.000 2.465 90 I HA 0.530 4.702 4.170 0.002 0.000 0.291 90 I C -0.913 175.459 176.117 0.424 0.000 1.014 90 I CA -0.331 61.170 61.300 0.335 0.000 1.093 90 I CB 2.064 40.248 38.000 0.307 0.000 1.267 90 I HN 0.516 nan 8.210 nan 0.000 0.431 91 D N 5.054 125.698 120.400 0.407 0.000 2.505 91 D HA 0.195 4.836 4.640 0.002 0.000 0.249 91 D C -0.175 176.387 176.300 0.437 0.000 1.082 91 D CA -0.322 53.943 54.000 0.442 0.000 0.839 91 D CB 1.799 42.803 40.800 0.340 0.000 1.317 91 D HN 0.611 nan 8.370 nan 0.000 0.497 92 N N 2.334 121.238 118.700 0.340 0.000 2.214 92 N HA 0.152 4.893 4.740 0.002 0.000 0.214 92 N C 1.129 176.787 175.510 0.245 0.000 1.132 92 N CA 0.456 53.530 53.050 0.040 0.000 0.856 92 N CB 0.725 39.042 38.487 -0.284 0.000 1.020 92 N HN 0.657 nan 8.380 nan 0.000 0.509 93 G N -1.056 107.949 108.800 0.342 0.000 2.213 93 G HA2 -0.282 3.679 3.960 0.002 0.000 0.236 93 G HA3 -0.282 3.679 3.960 0.002 0.000 0.236 93 G C 0.447 175.414 174.900 0.112 0.000 0.991 93 G CA 0.382 45.600 45.100 0.196 0.000 0.629 93 G HN 0.290 nan 8.290 nan 0.000 0.517 94 V N -0.622 119.378 119.914 0.144 0.000 3.177 94 V HA 0.404 4.525 4.120 0.002 0.000 0.219 94 V C 0.686 176.853 176.094 0.122 0.000 1.344 94 V CA 1.569 63.932 62.300 0.106 0.000 1.324 94 V CB 0.903 32.779 31.823 0.090 0.000 1.165 94 V HN 0.419 nan 8.190 nan 0.000 0.510 95 Q N 0.876 120.798 119.800 0.203 0.000 2.257 95 Q HA 0.597 4.938 4.340 0.002 0.000 0.262 95 Q C -0.485 175.703 176.000 0.314 0.000 0.997 95 Q CA -0.468 55.430 55.803 0.160 0.000 0.873 95 Q CB 1.799 30.561 28.738 0.039 0.000 1.312 95 Q HN 0.397 nan 8.270 nan 0.000 0.450 96 R N 0.937 121.550 120.500 0.189 0.000 2.686 96 R HA 0.827 5.168 4.340 0.002 0.000 0.286 96 R C -1.104 175.308 176.300 0.185 0.000 0.969 96 R CA -0.584 55.697 56.100 0.302 0.000 0.898 96 R CB 1.566 31.974 30.300 0.180 0.000 1.183 96 R HN 0.784 nan 8.270 nan 0.000 0.456 97 G N 2.325 111.348 108.800 0.371 0.000 2.513 97 G HA2 0.475 4.436 3.960 0.002 0.000 0.317 97 G HA3 0.475 4.436 3.960 0.002 0.000 0.317 97 G C -1.330 173.733 174.900 0.271 0.000 1.277 97 G CA -0.442 44.807 45.100 0.249 0.000 0.955 97 G HN 0.588 nan 8.290 nan 0.000 0.484 98 E N -0.192 120.140 120.200 0.220 0.000 2.314 98 E HA 0.653 5.004 4.350 0.002 0.000 0.272 98 E C -0.776 176.021 176.600 0.328 0.000 0.884 98 E CA -0.916 55.664 56.400 0.300 0.000 0.753 98 E CB 2.646 32.514 29.700 0.279 0.000 1.213 98 E HN 0.743 nan 8.360 nan 0.000 0.432 99 A N 2.425 125.440 122.820 0.325 0.000 2.549 99 A HA 0.605 4.926 4.320 0.002 0.000 0.297 99 A C -1.163 176.297 177.584 -0.205 0.000 1.061 99 A CA -0.720 51.366 52.037 0.083 0.000 0.690 99 A CB 1.810 20.820 19.000 0.016 0.000 1.287 99 A HN 0.479 nan 8.150 nan 0.000 0.402 100 R N 1.157 121.268 120.500 -0.648 0.000 2.368 100 R HA 0.513 4.855 4.340 0.002 0.000 0.302 100 R C 0.557 176.633 176.300 -0.374 0.000 1.002 100 R CA 0.277 55.843 56.100 -0.891 0.000 0.929 100 R CB 1.331 30.825 30.300 -1.344 0.000 1.073 100 R HN 1.024 nan 8.270 nan 0.000 0.464 101 S N 2.509 118.083 115.700 -0.210 0.000 2.608 101 S HA 0.286 4.757 4.470 0.002 0.000 0.261 101 S C 0.355 174.942 174.600 -0.022 0.000 1.314 101 S CA -0.540 57.641 58.200 -0.031 0.000 0.992 101 S CB 1.022 64.298 63.200 0.127 0.000 0.935 101 S HN 0.701 nan 8.310 nan 0.000 0.564 102 A N 1.670 124.508 122.820 0.030 0.000 2.507 102 A HA 0.459 4.780 4.320 0.002 0.000 0.235 102 A C 1.017 178.650 177.584 0.082 0.000 1.070 102 A CA 0.182 52.236 52.037 0.030 0.000 0.768 102 A CB -0.789 18.237 19.000 0.043 0.000 1.011 102 A HN 1.298 nan 8.150 nan 0.000 0.502 103 T N -0.423 114.168 114.554 0.060 0.000 2.922 103 T HA 0.524 4.875 4.350 0.002 0.000 0.285 103 T C -0.417 174.349 174.700 0.110 0.000 1.005 103 T CA -0.587 61.586 62.100 0.122 0.000 1.061 103 T CB 1.028 69.944 68.868 0.080 0.000 1.007 103 T HN 1.026 nan 8.240 nan 0.000 0.502 104 L N 3.684 124.991 121.223 0.139 0.000 2.316 104 L HA 0.530 4.871 4.340 0.002 0.000 0.280 104 L C -2.630 174.301 176.870 0.102 0.000 1.006 104 L CA -2.419 52.492 54.840 0.118 0.000 0.836 104 L CB 1.389 43.536 42.059 0.146 0.000 1.221 104 L HN 0.468 nan 8.230 nan 0.000 0.418 105 P HA 0.118 nan 4.420 nan 0.000 0.267 105 P C -0.878 176.411 177.300 -0.020 0.000 1.205 105 P CA 0.156 63.268 63.100 0.019 0.000 0.765 105 P CB 0.680 32.372 31.700 -0.013 0.000 0.828 106 L N 5.774 126.991 121.223 -0.009 0.000 2.325 106 L HA 0.430 4.771 4.340 0.002 0.000 0.279 106 L C -1.850 174.949 176.870 -0.119 0.000 1.054 106 L CA -2.425 52.385 54.840 -0.049 0.000 0.804 106 L CB 0.920 42.997 42.059 0.030 0.000 1.200 106 L HN 0.206 nan 8.230 nan 0.000 0.436 107 P HA 0.050 nan 4.420 nan 0.000 0.269 107 P C 0.176 177.409 177.300 -0.111 0.000 1.209 107 P CA -0.220 62.760 63.100 -0.199 0.000 0.776 107 P CB 0.881 32.407 31.700 -0.289 0.000 0.876 108 A N 2.705 125.478 122.820 -0.077 0.000 1.908 108 A HA -0.174 4.147 4.320 0.002 0.000 0.218 108 A C 2.151 179.710 177.584 -0.041 0.000 1.181 108 A CA 1.974 53.985 52.037 -0.043 0.000 0.627 108 A CB -1.522 17.460 19.000 -0.029 0.000 0.818 108 A HN 0.443 nan 8.150 nan 0.000 0.445 109 V N 0.240 120.119 119.914 -0.059 0.000 2.490 109 V HA -0.191 3.930 4.120 0.002 0.000 0.250 109 V C 2.115 178.166 176.094 -0.071 0.000 1.061 109 V CA 1.926 64.196 62.300 -0.050 0.000 1.064 109 V CB -0.449 31.354 31.823 -0.034 0.000 0.670 109 V HN 0.527 nan 8.190 nan 0.000 0.461 110 I N -0.785 119.718 120.570 -0.112 0.000 2.400 110 I HA -0.098 4.073 4.170 0.002 0.000 0.248 110 I C 2.354 178.465 176.117 -0.011 0.000 1.109 110 I CA 1.326 62.578 61.300 -0.079 0.000 1.425 110 I CB -1.089 36.860 38.000 -0.084 0.000 1.094 110 I HN 0.277 nan 8.210 nan 0.000 0.425 111 L N 0.651 121.871 121.223 -0.004 0.000 2.079 111 L HA -0.243 4.098 4.340 0.002 0.000 0.210 111 L C 2.162 179.056 176.870 0.040 0.000 1.081 111 L CA 1.304 56.164 54.840 0.035 0.000 0.752 111 L CB -0.619 41.456 42.059 0.027 0.000 0.896 111 L HN 0.200 nan 8.230 nan 0.000 0.433 112 D N -0.410 120.001 120.400 0.018 0.000 2.182 112 D HA -0.155 4.486 4.640 0.002 0.000 0.201 112 D C 2.374 178.696 176.300 0.035 0.000 0.986 112 D CA 0.915 54.927 54.000 0.021 0.000 0.847 112 D CB -0.043 40.764 40.800 0.011 0.000 0.942 112 D HN 0.178 nan 8.370 nan 0.000 0.467 113 R N 0.332 120.855 120.500 0.038 0.000 2.062 113 R HA -0.011 4.331 4.340 0.002 0.000 0.226 113 R C 2.498 178.844 176.300 0.077 0.000 1.125 113 R CA 0.754 56.883 56.100 0.048 0.000 0.966 113 R CB -1.095 29.226 30.300 0.036 0.000 0.861 113 R HN 0.292 nan 8.270 nan 0.000 0.433 114 V N -0.670 119.300 119.914 0.092 0.000 2.720 114 V HA -0.121 4.000 4.120 0.002 0.000 0.256 114 V C 1.962 178.227 176.094 0.284 0.000 1.082 114 V CA 1.482 63.872 62.300 0.150 0.000 1.101 114 V CB -0.586 31.318 31.823 0.136 0.000 0.693 114 V HN 0.091 nan 8.190 nan 0.000 0.479 115 R N 0.069 120.679 120.500 0.183 0.000 2.275 115 R HA 0.155 4.496 4.340 0.002 0.000 0.199 115 R C 1.796 178.141 176.300 0.075 0.000 0.989 115 R CA 0.537 56.702 56.100 0.109 0.000 1.016 115 R CB -0.062 30.243 30.300 0.008 0.000 0.918 115 R HN 0.662 nan 8.270 nan 0.000 0.473 116 Q N -0.265 119.586 119.800 0.086 0.000 2.225 116 Q HA 0.165 4.506 4.340 0.002 0.000 0.222 116 Q C 0.423 176.484 176.000 0.102 0.000 0.887 116 Q CA 0.493 56.340 55.803 0.073 0.000 0.958 116 Q CB 1.154 29.922 28.738 0.049 0.000 1.058 116 Q HN 0.459 nan 8.270 nan 0.000 0.459 117 G N 1.225 110.130 108.800 0.174 0.000 2.176 117 G HA2 -0.284 3.677 3.960 0.002 0.000 0.253 117 G HA3 -0.284 3.677 3.960 0.002 0.000 0.253 117 G C -0.040 174.913 174.900 0.088 0.000 0.979 117 G CA -0.054 45.153 45.100 0.177 0.000 0.641 117 G HN 0.411 nan 8.290 nan 0.000 0.530 118 E N 0.591 120.835 120.200 0.074 0.000 2.366 118 E HA 0.569 4.921 4.350 0.002 0.000 0.266 118 E C 0.878 177.480 176.600 0.003 0.000 1.051 118 E CA 0.052 56.472 56.400 0.034 0.000 0.884 118 E CB 0.844 30.566 29.700 0.038 0.000 1.006 118 E HN 0.617 nan 8.360 nan 0.000 0.417 119 A N 3.333 126.144 122.820 -0.015 0.000 2.425 119 A HA 0.018 4.340 4.320 0.002 0.000 0.249 119 A C 0.836 178.406 177.584 -0.022 0.000 1.084 119 A CA -0.295 51.718 52.037 -0.040 0.000 0.781 119 A CB 0.456 19.435 19.000 -0.036 0.000 1.019 119 A HN 0.730 nan 8.150 nan 0.000 0.490 120 L N 3.642 124.845 121.223 -0.033 0.000 2.042 120 L HA -0.063 4.278 4.340 0.002 0.000 0.210 120 L C 2.279 179.143 176.870 -0.009 0.000 1.076 120 L CA 2.918 57.749 54.840 -0.014 0.000 0.749 120 L CB -1.043 41.005 42.059 -0.019 0.000 0.893 120 L HN 0.824 nan 8.230 nan 0.000 0.432 121 G N -0.364 108.426 108.800 -0.016 0.000 2.545 121 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 121 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 121 G C -0.490 174.408 174.900 -0.003 0.000 1.218 121 G CA 1.023 46.114 45.100 -0.014 0.000 0.787 121 G HN 0.396 nan 8.290 nan 0.000 0.571 122 P HA -0.001 nan 4.420 nan 0.000 0.216 122 P C 1.209 178.525 177.300 0.026 0.000 1.150 122 P CA 0.548 63.655 63.100 0.012 0.000 0.843 122 P CB -0.101 31.605 31.700 0.010 0.000 0.787 126 Q N 1.089 120.928 119.800 0.064 0.000 2.119 126 Q HA 0.071 4.412 4.340 0.002 0.000 0.201 126 Q C 1.621 177.684 176.000 0.105 0.000 0.972 126 Q CA 1.816 57.662 55.803 0.072 0.000 0.847 126 Q CB -0.456 28.328 28.738 0.078 0.000 0.903 126 Q HN 0.654 nan 8.270 nan 0.000 0.433 127 Y N 0.110 120.416 120.300 0.011 0.000 2.242 127 Y HA -0.124 4.427 4.550 0.002 0.000 0.291 127 Y C 2.068 177.974 175.900 0.011 0.000 1.137 127 Y CA 2.109 60.224 58.100 0.024 0.000 1.181 127 Y CB -0.122 38.369 38.460 0.051 0.000 0.989 127 Y HN 0.351 nan 8.280 nan 0.000 0.527 128 T N -4.924 109.639 114.554 0.016 0.000 3.015 128 T HA 0.317 4.668 4.350 0.002 0.000 0.250 128 T C 1.719 176.383 174.700 -0.060 0.000 1.057 128 T CA 0.517 62.578 62.100 -0.064 0.000 1.066 128 T CB -0.090 68.763 68.868 -0.025 0.000 0.959 128 T HN 0.501 nan 8.240 nan 0.000 0.488 129 G N 1.746 110.527 108.800 -0.030 0.000 2.162 129 G HA2 -0.205 3.756 3.960 0.002 0.000 0.260 129 G HA3 -0.205 3.756 3.960 0.002 0.000 0.260 129 G C 0.029 174.915 174.900 -0.023 0.000 0.976 129 G CA 0.161 45.245 45.100 -0.026 0.000 0.655 129 G HN 0.670 nan 8.290 nan 0.000 0.533 130 I N 2.269 122.825 120.570 -0.023 0.000 2.301 130 I HA 0.223 4.394 4.170 0.002 0.000 0.292 130 I C -0.165 175.941 176.117 -0.019 0.000 1.046 130 I CA -0.844 60.441 61.300 -0.026 0.000 1.282 130 I CB 0.650 38.627 38.000 -0.037 0.000 1.409 130 I HN 0.000 nan 8.210 nan 0.000 0.484 131 D N 7.161 127.552 120.400 -0.016 0.000 2.414 131 D HA -0.002 4.639 4.640 0.002 0.000 0.242 131 D C 0.547 176.838 176.300 -0.015 0.000 1.129 131 D CA 0.279 54.272 54.000 -0.012 0.000 0.885 131 D CB 0.692 41.486 40.800 -0.010 0.000 1.198 131 D HN 0.543 nan 8.370 nan 0.000 0.437 132 E N 0.293 120.485 120.200 -0.012 0.000 2.360 132 E HA -0.262 4.089 4.350 0.002 0.000 0.238 132 E C 1.057 177.643 176.600 -0.022 0.000 1.186 132 E CA -0.121 56.271 56.400 -0.014 0.000 0.719 132 E CB -1.125 28.568 29.700 -0.011 0.000 1.236 132 E HN 0.553 nan 8.360 nan 0.000 0.386 133 I N -0.308 120.245 120.570 -0.029 0.000 2.315 133 I HA -0.223 3.948 4.170 0.002 0.000 0.251 133 I C 2.160 178.247 176.117 -0.050 0.000 1.125 133 I CA 2.002 63.276 61.300 -0.045 0.000 1.392 133 I CB -0.184 37.783 38.000 -0.055 0.000 1.065 133 I HN 0.348 nan 8.210 nan 0.000 0.424 134 G N 0.185 108.963 108.800 -0.037 0.000 2.509 134 G HA2 -0.179 3.783 3.960 0.002 0.000 0.218 134 G HA3 -0.179 3.783 3.960 0.002 0.000 0.218 134 G C 1.604 176.491 174.900 -0.021 0.000 1.124 134 G CA 0.082 45.163 45.100 -0.031 0.000 0.776 134 G HN 0.396 nan 8.290 nan 0.000 0.547 135 R N -0.466 120.023 120.500 -0.020 0.000 2.317 135 R HA 0.229 4.570 4.340 0.002 0.000 0.208 135 R C 1.100 177.385 176.300 -0.025 0.000 0.914 135 R CA 0.234 56.326 56.100 -0.013 0.000 1.060 135 R CB 0.303 30.597 30.300 -0.009 0.000 1.015 135 R HN 0.283 nan 8.270 nan 0.000 0.498 136 K N 0.294 120.670 120.400 -0.039 0.000 3.430 136 K HA 0.201 4.522 4.320 0.002 0.000 0.275 136 K C 0.944 177.505 176.600 -0.066 0.000 0.982 136 K CA -0.599 55.660 56.287 -0.046 0.000 1.580 136 K CB 0.358 32.832 32.500 -0.043 0.000 3.291 136 K HN -0.128 nan 8.250 nan 0.000 0.986 137 E N 0.601 120.757 120.200 -0.074 0.000 2.435 137 E HA 0.088 4.439 4.350 0.002 0.000 0.195 137 E C 0.378 176.908 176.600 -0.118 0.000 1.029 137 E CA 0.287 56.632 56.400 -0.092 0.000 0.865 137 E CB 0.333 29.986 29.700 -0.078 0.000 0.833 137 E HN 0.626 nan 8.360 nan 0.000 0.510 138 G N 0.792 109.524 108.800 -0.114 0.000 2.828 138 G HA2 -0.297 3.664 3.960 0.002 0.000 0.463 138 G HA3 -0.297 3.664 3.960 0.002 0.000 0.463 138 G C 0.750 175.551 174.900 -0.166 0.000 1.394 138 G CA -0.301 44.723 45.100 -0.127 0.000 0.862 138 G HN 0.250 nan 8.290 nan 0.000 0.540 139 A N -0.511 122.205 122.820 -0.173 0.000 1.958 139 A HA -0.074 4.247 4.320 0.002 0.000 0.221 139 A C 2.600 180.053 177.584 -0.219 0.000 1.178 139 A CA 2.538 54.408 52.037 -0.278 0.000 0.642 139 A CB -0.437 18.491 19.000 -0.121 0.000 0.816 139 A HN 1.114 nan 8.150 nan 0.000 0.453 140 I N -0.501 120.010 120.570 -0.098 0.000 2.163 140 I HA -0.239 3.932 4.170 0.002 0.000 0.243 140 I C 2.737 178.820 176.117 -0.056 0.000 1.085 140 I CA 1.246 62.522 61.300 -0.039 0.000 1.347 140 I CB -0.668 37.289 38.000 -0.071 0.000 1.044 140 I HN 0.405 nan 8.210 nan 0.000 0.408 141 G N 0.311 109.050 108.800 -0.101 0.000 2.440 141 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 141 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 141 G C 1.700 176.546 174.900 -0.090 0.000 1.154 141 G CA 1.059 46.108 45.100 -0.085 0.000 0.767 141 G HN 0.254 nan 8.290 nan 0.000 0.552 142 V N 0.322 120.123 119.914 -0.187 0.000 2.270 142 V HA -0.073 4.048 4.120 0.002 0.000 0.245 142 V C 2.446 178.492 176.094 -0.080 0.000 1.043 142 V CA 1.419 63.584 62.300 -0.226 0.000 1.014 142 V CB -0.584 30.955 31.823 -0.472 0.000 0.645 142 V HN 0.289 nan 8.190 nan 0.000 0.447 143 F N 0.944 120.911 119.950 0.027 0.000 2.558 143 F HA -0.006 4.522 4.527 0.001 0.000 0.298 143 F C 2.337 178.147 175.800 0.017 0.000 1.119 143 F CA 1.187 59.204 58.000 0.028 0.000 1.451 143 F CB -1.297 37.717 39.000 0.023 0.000 1.091 143 F HN 0.337 nan 8.300 nan 0.000 0.563 144 T N -2.876 111.770 114.554 0.154 0.000 3.163 144 T HA 0.530 4.881 4.350 0.002 0.000 0.252 144 T C 1.237 175.972 174.700 0.058 0.000 1.056 144 T CA 0.252 62.406 62.100 0.091 0.000 0.947 144 T CB -0.320 68.582 68.868 0.056 0.000 1.016 144 T HN 0.264 nan 8.240 nan 0.000 0.554 145 A N 0.426 123.282 122.820 0.060 0.000 2.783 145 A HA 0.109 4.431 4.320 0.002 0.000 0.292 145 A C 1.820 179.410 177.584 0.010 0.000 1.495 145 A CA 0.999 53.057 52.037 0.034 0.000 0.787 145 A CB -2.329 16.694 19.000 0.038 0.000 1.017 145 A HN 2.183 nan 8.150 nan 0.000 0.516 146 G N -1.962 106.836 108.800 -0.002 0.000 2.162 146 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 146 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 146 G C 0.773 175.666 174.900 -0.012 0.000 0.976 146 G CA 1.157 46.247 45.100 -0.016 0.000 0.655 146 G HN 0.886 nan 8.290 nan 0.000 0.533 147 K N -0.573 119.826 120.400 -0.001 0.000 2.217 147 K HA 0.255 4.576 4.320 0.002 0.000 0.202 147 K C 1.357 177.954 176.600 -0.006 0.000 1.051 147 K CA 0.778 57.065 56.287 -0.001 0.000 0.952 147 K CB 0.049 32.554 32.500 0.009 0.000 0.736 147 K HN 0.568 nan 8.250 nan 0.000 0.453 148 L N 0.003 121.222 121.223 -0.007 0.000 2.309 148 L HA 0.360 4.701 4.340 0.002 0.000 0.261 148 L C 0.107 176.954 176.870 -0.038 0.000 1.021 148 L CA -0.849 53.981 54.840 -0.016 0.000 0.823 148 L CB 2.246 44.304 42.059 -0.002 0.000 1.366 148 L HN -0.045 nan 8.230 nan 0.000 0.423 149 T N -3.418 111.100 114.554 -0.059 0.000 2.907 149 T HA 0.395 4.746 4.350 0.002 0.000 0.290 149 T C 0.697 175.302 174.700 -0.159 0.000 1.066 149 T CA -0.788 61.255 62.100 -0.095 0.000 1.012 149 T CB 2.216 71.032 68.868 -0.086 0.000 1.184 149 T HN 0.596 nan 8.240 nan 0.000 0.522 150 R N 0.370 120.730 120.500 -0.233 0.000 2.113 150 R HA -0.136 4.205 4.340 0.002 0.000 0.244 150 R C 2.480 178.486 176.300 -0.490 0.000 1.142 150 R CA 2.242 58.058 56.100 -0.473 0.000 0.953 150 R CB -0.785 29.261 30.300 -0.423 0.000 0.860 150 R HN 0.703 nan 8.270 nan 0.000 0.438 151 S N -0.200 115.368 115.700 -0.219 0.000 2.359 151 S HA -0.162 4.309 4.470 0.002 0.000 0.224 151 S C 1.929 176.540 174.600 0.019 0.000 1.035 151 S CA 1.664 59.826 58.200 -0.064 0.000 1.018 151 S CB -0.186 62.994 63.200 -0.033 0.000 0.876 151 S HN 0.633 nan 8.310 nan 0.000 0.448 152 S N 0.804 116.492 115.700 -0.020 0.000 2.428 152 S HA 0.003 4.474 4.470 0.002 0.000 0.230 152 S C 1.796 176.467 174.600 0.119 0.000 1.014 152 S CA 0.858 59.079 58.200 0.036 0.000 0.957 152 S CB -0.463 62.726 63.200 -0.019 0.000 0.784 152 S HN 0.279 nan 8.310 nan 0.000 0.499 153 V N 0.611 120.556 119.914 0.051 0.000 2.407 153 V HA -0.058 4.063 4.120 0.002 0.000 0.245 153 V C 2.356 178.610 176.094 0.266 0.000 1.041 153 V CA 1.309 63.674 62.300 0.109 0.000 1.040 153 V CB -0.961 30.883 31.823 0.034 0.000 0.671 153 V HN 0.438 nan 8.190 nan 0.000 0.455 154 Y N -0.559 119.790 120.300 0.082 0.000 2.274 154 Y HA -0.214 4.338 4.550 0.002 0.000 0.290 154 Y C 2.434 178.390 175.900 0.093 0.000 1.145 154 Y CA 0.949 59.094 58.100 0.075 0.000 1.203 154 Y CB -1.314 37.188 38.460 0.071 0.000 0.984 154 Y HN 0.421 nan 8.280 nan 0.000 0.533 155 Y N 1.297 121.695 120.300 0.164 0.000 2.114 155 Y HA -0.326 4.225 4.550 0.002 0.000 0.282 155 Y C 2.316 178.252 175.900 0.059 0.000 1.165 155 Y CA 2.222 60.375 58.100 0.089 0.000 1.148 155 Y CB -0.479 38.010 38.460 0.049 0.000 0.972 155 Y HN 0.150 nan 8.280 nan 0.000 0.504 156 Q N -0.161 119.645 119.800 0.011 0.000 2.084 156 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 156 Q C 2.559 178.488 176.000 -0.119 0.000 0.978 156 Q CA 1.385 57.117 55.803 -0.119 0.000 0.844 156 Q CB -0.436 28.319 28.738 0.029 0.000 0.898 156 Q HN 0.646 nan 8.270 nan 0.000 0.426 157 A N 0.493 123.299 122.820 -0.022 0.000 1.902 157 A HA -0.141 4.180 4.320 0.002 0.000 0.217 157 A C 2.346 179.902 177.584 -0.047 0.000 1.181 157 A CA 1.406 53.424 52.037 -0.030 0.000 0.623 157 A CB -0.651 18.345 19.000 -0.007 0.000 0.818 157 A HN 0.210 nan 8.150 nan 0.000 0.443 158 V N 0.611 120.491 119.914 -0.055 0.000 2.307 158 V HA -0.240 3.881 4.120 0.002 0.000 0.245 158 V C 2.435 178.424 176.094 -0.175 0.000 1.045 158 V CA 1.630 63.892 62.300 -0.063 0.000 1.024 158 V CB -0.708 31.116 31.823 0.001 0.000 0.651 158 V HN 0.510 nan 8.190 nan 0.000 0.449 159 I N -0.117 120.269 120.570 -0.307 0.000 2.151 159 I HA -0.269 3.902 4.170 0.002 0.000 0.243 159 I C 2.402 178.421 176.117 -0.164 0.000 1.080 159 I CA 1.982 63.086 61.300 -0.327 0.000 1.339 159 I CB -0.941 36.790 38.000 -0.448 0.000 1.039 159 I HN 0.305 nan 8.210 nan 0.000 0.409 160 L N 0.542 121.696 121.223 -0.115 0.000 2.046 160 L HA -0.155 4.186 4.340 0.002 0.000 0.208 160 L C 2.705 179.577 176.870 0.003 0.000 1.077 160 L CA 1.349 56.161 54.840 -0.048 0.000 0.747 160 L CB -0.648 41.383 42.059 -0.047 0.000 0.896 160 L HN 0.182 nan 8.230 nan 0.000 0.432 161 A N -0.491 122.343 122.820 0.024 0.000 2.066 161 A HA -0.061 4.260 4.320 0.002 0.000 0.218 161 A C 2.157 179.853 177.584 0.188 0.000 1.157 161 A CA 0.929 53.034 52.037 0.114 0.000 0.670 161 A CB -0.509 18.577 19.000 0.143 0.000 0.804 161 A HN 0.383 nan 8.150 nan 0.000 0.453 162 L N -0.331 120.949 121.223 0.095 0.000 2.552 162 L HA -0.059 4.282 4.340 0.002 0.000 0.227 162 L C 2.387 179.439 176.870 0.303 0.000 1.146 162 L CA 0.410 55.360 54.840 0.182 0.000 0.858 162 L CB -0.181 41.739 42.059 -0.233 0.000 0.969 162 L HN 0.315 nan 8.230 nan 0.000 0.451 163 S N 0.831 116.613 115.700 0.137 0.000 2.365 163 S HA -0.131 4.340 4.470 0.002 0.000 0.225 163 S C -0.562 173.954 174.600 -0.139 0.000 1.039 163 S CA 1.526 59.717 58.200 -0.014 0.000 1.033 163 S CB -1.037 62.130 63.200 -0.055 0.000 0.887 163 S HN 0.355 nan 8.310 nan 0.000 0.447 164 P HA -0.006 nan 4.420 nan 0.000 0.225 164 P C 0.476 177.536 177.300 -0.399 0.000 1.148 164 P CA 0.885 63.749 63.100 -0.392 0.000 0.779 164 P CB -0.133 31.197 31.700 -0.617 0.000 0.780 165 F N -1.718 118.321 119.950 0.148 0.000 2.695 165 F HA 0.145 4.672 4.527 0.001 0.000 0.303 165 F C 1.664 177.658 175.800 0.324 0.000 1.091 165 F CA 0.236 58.402 58.000 0.276 0.000 1.300 165 F CB -0.339 38.922 39.000 0.436 0.000 1.071 165 F HN 0.174 nan 8.300 nan 0.000 0.578 166 H N -2.465 116.700 119.070 0.158 0.000 3.192 166 H HA 0.335 4.892 4.556 0.002 0.000 0.247 166 H C -1.108 174.230 175.328 0.016 0.000 1.203 166 H CA -0.350 55.748 56.048 0.083 0.000 0.973 166 H CB -0.673 29.067 29.762 -0.036 0.000 2.500 166 H HN 0.068 nan 8.280 nan 0.000 0.678 167 N N 1.530 120.075 118.700 -0.259 0.000 2.480 167 N HA 0.524 5.265 4.740 0.002 0.000 0.289 167 N C -0.699 174.748 175.510 -0.104 0.000 1.073 167 N CA 0.513 53.439 53.050 -0.206 0.000 0.885 167 N CB 2.849 41.175 38.487 -0.269 0.000 1.421 167 N HN 0.625 nan 8.380 nan 0.000 0.503 168 A N 0.000 122.785 122.820 -0.058 0.000 2.254 168 A HA 0.000 4.321 4.320 0.002 0.000 0.244 168 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 168 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486