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 1voz_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.337 176.300 0.062 0.000 2.045 5 D CA 0.000 54.048 54.000 0.080 0.000 0.868 5 D CB 0.000 40.832 40.800 0.053 0.000 0.688 6 F N 1.000 120.955 119.950 0.009 0.000 2.545 6 F HA 0.238 4.765 4.527 -0.000 0.000 0.348 6 F C 1.415 177.222 175.800 0.012 0.000 1.163 6 F CA 0.346 58.352 58.000 0.011 0.000 1.331 6 F CB 0.632 39.640 39.000 0.014 0.000 1.138 6 F HN 0.325 nan 8.300 nan 0.000 0.602 7 E N 1.412 121.721 120.200 0.181 0.000 2.518 7 E HA 0.139 4.489 4.350 0.000 0.000 0.240 7 E C -1.206 175.465 176.600 0.118 0.000 0.996 7 E CA -0.682 55.784 56.400 0.111 0.000 0.768 7 E CB 0.709 30.442 29.700 0.055 0.000 1.329 7 E HN 0.419 nan 8.360 nan 0.000 0.408 8 E N 2.959 123.230 120.200 0.117 0.000 2.366 8 E HA 0.085 4.435 4.350 0.000 0.000 0.266 8 E C -1.102 175.539 176.600 0.068 0.000 1.015 8 E CA 0.435 56.894 56.400 0.099 0.000 0.906 8 E CB 0.497 30.242 29.700 0.075 0.000 0.979 8 E HN 0.219 nan 8.360 nan 0.000 0.443 9 K N 3.785 124.226 120.400 0.068 0.000 2.397 9 K HA 0.436 4.756 4.320 0.000 0.000 0.253 9 K C -0.720 175.909 176.600 0.049 0.000 0.932 9 K CA -0.856 55.461 56.287 0.051 0.000 0.795 9 K CB 1.644 34.172 32.500 0.047 0.000 1.159 9 K HN 0.321 nan 8.250 nan 0.000 0.424 10 M N 2.190 121.811 119.600 0.036 0.000 2.649 10 M HA 0.433 4.913 4.480 0.000 0.000 0.294 10 M C 0.391 176.708 176.300 0.028 0.000 1.206 10 M CA -0.506 54.813 55.300 0.032 0.000 0.928 10 M CB 0.619 33.230 32.600 0.018 0.000 1.571 10 M HN 0.486 nan 8.290 nan 0.000 0.501 11 I N 0.082 120.668 120.570 0.027 0.000 4.722 11 I HA 0.456 4.626 4.170 0.000 0.000 0.171 11 I C -0.231 175.895 176.117 0.014 0.000 0.586 11 I CA -0.240 61.074 61.300 0.023 0.000 2.780 11 I CB -0.494 37.524 38.000 0.031 0.000 1.397 11 I HN 0.495 nan 8.210 nan 0.000 0.505 12 L N 1.364 122.596 121.223 0.016 0.000 2.271 12 L HA 0.786 5.126 4.340 0.000 0.000 0.265 12 L C -0.469 176.415 176.870 0.024 0.000 1.013 12 L CA -0.846 54.002 54.840 0.013 0.000 0.820 12 L CB 1.125 43.189 42.059 0.008 0.000 1.352 12 L HN 0.596 nan 8.230 nan 0.000 0.443 13 I N -1.360 119.229 120.570 0.032 0.000 3.195 13 I HA 0.825 4.995 4.170 0.000 0.000 0.313 13 I C -0.990 175.183 176.117 0.094 0.000 1.237 13 I CA -1.048 60.296 61.300 0.072 0.000 0.963 13 I CB 2.520 40.554 38.000 0.057 0.000 1.278 13 I HN 0.921 nan 8.210 nan 0.000 0.460 14 R N 1.014 121.611 120.500 0.162 0.000 2.643 14 R HA 0.582 4.922 4.340 0.000 0.000 0.269 14 R C -0.254 176.080 176.300 0.057 0.000 1.037 14 R CA -0.943 55.212 56.100 0.093 0.000 0.894 14 R CB 1.828 32.138 30.300 0.016 0.000 1.238 14 R HN 0.552 nan 8.270 nan 0.000 0.459 15 R N 0.696 121.173 120.500 -0.039 0.000 2.171 15 R HA -0.117 4.223 4.340 0.000 0.000 0.226 15 R C 0.149 176.027 176.300 -0.704 0.000 1.113 15 R CA 2.292 58.202 56.100 -0.317 0.000 0.887 15 R CB -1.094 29.087 30.300 -0.199 0.000 0.830 15 R HN 0.941 nan 8.270 nan 0.000 0.432 16 T N 0.259 114.579 114.554 -0.390 0.000 0.620 16 T HA -0.144 4.206 4.350 0.000 0.000 0.765 16 T C -0.179 174.287 174.700 -0.390 0.000 0.991 16 T CA 0.358 62.267 62.100 -0.318 0.000 4.032 16 T CB -0.281 68.457 68.868 -0.217 0.000 2.276 16 T HN 0.540 nan 8.240 nan 0.000 0.392 17 A N 4.941 127.634 122.820 -0.212 0.000 2.624 17 A HA 0.921 5.241 4.320 0.000 0.000 0.267 17 A C 0.360 177.953 177.584 0.014 0.000 1.282 17 A CA -0.513 51.499 52.037 -0.042 0.000 0.934 17 A CB 1.073 20.139 19.000 0.111 0.000 1.510 17 A HN 1.021 nan 8.150 nan 0.000 0.477 18 R N -1.002 119.542 120.500 0.074 0.000 2.856 18 R HA 0.646 4.986 4.340 0.000 0.000 0.258 18 R C -1.059 175.257 176.300 0.027 0.000 1.066 18 R CA -0.661 55.460 56.100 0.035 0.000 1.045 18 R CB 1.286 31.604 30.300 0.030 0.000 1.178 18 R HN 0.661 nan 8.270 nan 0.000 0.499 19 M N 2.360 121.967 119.600 0.013 0.000 2.395 19 M HA 0.261 4.741 4.480 0.000 0.000 0.307 19 M C -1.082 175.219 176.300 0.003 0.000 1.091 19 M CA -0.142 55.163 55.300 0.009 0.000 0.919 19 M CB 1.878 34.482 32.600 0.006 0.000 1.662 19 M HN 0.853 nan 8.290 nan 0.000 0.440 20 Q N 2.914 122.714 119.800 -0.000 0.000 1.574 20 Q HA 0.713 5.053 4.340 0.000 0.000 0.159 20 Q C -1.792 174.206 176.000 -0.003 0.000 0.401 20 Q CA 0.403 56.203 55.803 -0.004 0.000 0.683 20 Q CB 1.199 29.930 28.738 -0.011 0.000 0.829 20 Q HN 0.821 nan 8.270 nan 0.000 0.152 21 A N -1.234 121.583 122.820 -0.006 0.000 2.583 21 A HA 0.575 4.895 4.320 0.000 0.000 0.292 21 A C 0.364 177.943 177.584 -0.007 0.000 1.045 21 A CA 0.873 52.907 52.037 -0.004 0.000 0.672 21 A CB 0.424 19.422 19.000 -0.004 0.000 1.283 21 A HN 1.282 nan 8.150 nan 0.000 0.419 22 G N 0.181 108.979 108.800 -0.004 0.000 5.306 22 G HA2 0.217 4.177 3.960 0.000 0.000 0.318 22 G HA3 0.217 4.177 3.960 0.000 0.000 0.318 22 G C 1.307 176.203 174.900 -0.007 0.000 1.413 22 G CA 1.010 46.107 45.100 -0.006 0.000 0.981 22 G HN 2.528 nan 8.290 nan 0.000 0.788 23 G N -0.113 108.676 108.800 -0.019 0.000 2.454 23 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 23 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 23 G C -0.280 174.595 174.900 -0.041 0.000 1.177 23 G CA -0.605 44.478 45.100 -0.029 0.000 0.951 23 G HN 0.565 nan 8.290 nan 0.000 0.485 24 R N 1.591 122.065 120.500 -0.044 0.000 2.308 24 R HA 0.205 4.545 4.340 0.000 0.000 0.325 24 R C -0.273 175.821 176.300 -0.344 0.000 1.161 24 R CA -0.498 55.578 56.100 -0.040 0.000 1.022 24 R CB 0.659 31.069 30.300 0.183 0.000 1.091 24 R HN 0.159 nan 8.270 nan 0.000 0.497 25 R N 4.104 124.447 120.500 -0.262 0.000 3.070 25 R HA 0.124 4.464 4.340 0.000 0.000 0.252 25 R C -0.189 175.964 176.300 -0.244 0.000 1.370 25 R CA -0.270 55.621 56.100 -0.348 0.000 1.482 25 R CB -0.271 29.924 30.300 -0.174 0.000 1.220 25 R HN 0.324 nan 8.270 nan 0.000 0.622 26 F N -0.172 119.772 119.950 -0.010 0.000 2.284 26 F HA 0.613 5.140 4.527 -0.000 0.000 0.297 26 F C 0.481 176.277 175.800 -0.006 0.000 1.215 26 F CA -1.135 56.833 58.000 -0.054 0.000 1.120 26 F CB 0.547 39.452 39.000 -0.157 0.000 1.426 26 F HN -0.083 nan 8.300 nan 0.000 0.514 27 R N -0.145 120.510 120.500 0.259 0.000 2.535 27 R HA 0.395 4.735 4.340 0.000 0.000 0.274 27 R C -1.440 174.909 176.300 0.082 0.000 1.090 27 R CA -0.588 55.641 56.100 0.214 0.000 0.930 27 R CB 1.584 31.937 30.300 0.088 0.000 1.223 27 R HN 0.510 nan 8.270 nan 0.000 0.441 28 F N 0.443 120.402 119.950 0.015 0.000 2.465 28 F HA 0.742 5.269 4.527 0.000 0.000 0.200 28 F C 1.261 177.016 175.800 -0.075 0.000 0.882 28 F CA -0.075 57.901 58.000 -0.039 0.000 1.036 28 F CB 0.532 39.500 39.000 -0.053 0.000 2.209 28 F HN 0.587 nan 8.300 nan 0.000 0.669 29 G N -1.147 107.758 108.800 0.176 0.000 2.443 29 G HA2 0.623 4.583 3.960 0.000 0.000 0.303 29 G HA3 0.623 4.583 3.960 0.000 0.000 0.303 29 G C -1.931 173.004 174.900 0.058 0.000 1.613 29 G CA 0.001 45.115 45.100 0.024 0.000 0.879 29 G HN 0.822 nan 8.290 nan 0.000 0.632 30 A N 0.480 123.317 122.820 0.028 0.000 2.765 30 A HA 0.999 5.319 4.320 0.000 0.000 0.305 30 A C -1.550 176.073 177.584 0.065 0.000 1.229 30 A CA -0.747 51.317 52.037 0.046 0.000 0.653 30 A CB 0.961 19.976 19.000 0.024 0.000 1.375 30 A HN 1.349 nan 8.150 nan 0.000 0.540 31 L N -0.706 120.554 121.223 0.061 0.000 2.465 31 L HA 0.690 5.030 4.340 0.000 0.000 0.257 31 L C -1.535 175.381 176.870 0.077 0.000 0.988 31 L CA -0.964 53.922 54.840 0.077 0.000 0.827 31 L CB 2.405 44.512 42.059 0.079 0.000 1.397 31 L HN 0.428 nan 8.230 nan 0.000 0.410 32 V N 2.065 122.040 119.914 0.101 0.000 2.488 32 V HA 0.268 4.388 4.120 0.000 0.000 0.293 32 V C -0.232 175.933 176.094 0.118 0.000 1.027 32 V CA -0.656 61.704 62.300 0.100 0.000 0.862 32 V CB 2.033 33.918 31.823 0.104 0.000 1.008 32 V HN 0.421 nan 8.190 nan 0.000 0.428 33 V N 5.772 125.744 119.914 0.097 0.000 2.439 33 V HA 0.157 4.277 4.120 0.000 0.000 0.271 33 V C 0.561 176.719 176.094 0.106 0.000 1.040 33 V CA 0.119 62.477 62.300 0.097 0.000 1.002 33 V CB 1.299 33.166 31.823 0.073 0.000 1.000 33 V HN 0.699 nan 8.190 nan 0.000 0.477 34 V N 4.676 124.664 119.914 0.123 0.000 2.838 34 V HA 0.363 4.483 4.120 0.000 0.000 0.363 34 V C 1.204 177.374 176.094 0.126 0.000 1.324 34 V CA 0.060 62.455 62.300 0.159 0.000 1.220 34 V CB 0.066 32.004 31.823 0.192 0.000 1.328 34 V HN 0.878 nan 8.190 nan 0.000 0.595 35 G N 1.411 110.252 108.800 0.067 0.000 2.590 35 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 35 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 35 G C 0.419 175.285 174.900 -0.057 0.000 1.337 35 G CA 0.675 45.784 45.100 0.015 0.000 1.030 35 G HN 0.593 nan 8.290 nan 0.000 0.534 36 D N -2.254 118.091 120.400 -0.092 0.000 2.582 36 D HA 0.047 4.687 4.640 0.000 0.000 0.246 36 D C 0.471 176.702 176.300 -0.115 0.000 1.334 36 D CA -0.549 53.347 54.000 -0.172 0.000 0.805 36 D CB 0.009 40.688 40.800 -0.202 0.000 1.087 36 D HN 0.507 nan 8.370 nan 0.000 0.499 37 R N -0.059 120.400 120.500 -0.069 0.000 3.267 37 R HA -0.238 4.102 4.340 0.000 0.000 0.254 37 R C 0.369 176.641 176.300 -0.047 0.000 0.993 37 R CA 0.978 57.049 56.100 -0.048 0.000 0.670 37 R CB -1.698 28.572 30.300 -0.050 0.000 1.125 37 R HN 0.337 nan 8.270 nan 0.000 0.434 38 Q N -2.402 117.373 119.800 -0.042 0.000 2.093 38 Q HA 0.149 4.489 4.340 0.000 0.000 0.188 38 Q C 0.910 176.894 176.000 -0.027 0.000 0.697 38 Q CA 1.265 57.046 55.803 -0.037 0.000 0.827 38 Q CB 0.971 29.681 28.738 -0.047 0.000 1.250 38 Q HN 0.338 nan 8.270 nan 0.000 0.413 39 G N -0.172 108.613 108.800 -0.025 0.000 4.338 39 G HA2 0.013 3.973 3.960 0.000 0.000 0.195 39 G HA3 0.013 3.973 3.960 0.000 0.000 0.195 39 G C -0.752 174.142 174.900 -0.011 0.000 1.164 39 G CA -0.453 44.638 45.100 -0.015 0.000 0.872 39 G HN 0.005 nan 8.290 nan 0.000 0.301 40 R N 1.346 121.834 120.500 -0.019 0.000 2.513 40 R HA 0.382 4.722 4.340 0.000 0.000 0.333 40 R C -0.164 176.135 176.300 -0.002 0.000 0.925 40 R CA 0.779 56.870 56.100 -0.014 0.000 1.072 40 R CB 0.435 30.721 30.300 -0.022 0.000 0.914 40 R HN 0.563 nan 8.270 nan 0.000 0.408 41 V N -0.619 119.303 119.914 0.014 0.000 3.049 41 V HA 0.972 5.092 4.120 0.000 0.000 0.309 41 V C -0.082 176.044 176.094 0.053 0.000 1.148 41 V CA -0.855 61.468 62.300 0.039 0.000 0.990 41 V CB 2.380 34.230 31.823 0.045 0.000 1.039 41 V HN 0.764 nan 8.190 nan 0.000 0.430 42 G N 1.396 110.250 108.800 0.089 0.000 2.704 42 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 42 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 42 G C -1.255 173.783 174.900 0.229 0.000 1.421 42 G CA -0.790 44.391 45.100 0.134 0.000 0.870 42 G HN 0.851 nan 8.290 nan 0.000 0.492 43 L N 0.005 121.464 121.223 0.393 0.000 2.718 43 L HA 0.919 5.259 4.340 0.000 0.000 0.166 43 L C 1.145 178.242 176.870 0.378 0.000 1.893 43 L CA -0.330 54.691 54.840 0.302 0.000 2.845 43 L CB 0.947 43.122 42.059 0.193 0.000 2.993 43 L HN 0.819 nan 8.230 nan 0.000 0.684 44 G N -1.169 107.723 108.800 0.153 0.000 2.523 44 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 44 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 44 G C -2.401 172.546 174.900 0.077 0.000 1.450 44 G CA -0.323 44.875 45.100 0.163 0.000 0.790 44 G HN 0.100 nan 8.290 nan 0.000 0.496 45 F N 0.358 120.285 119.950 -0.037 0.000 2.561 45 F HA 0.784 5.311 4.527 0.000 0.000 0.313 45 F C 0.017 175.844 175.800 0.045 0.000 1.126 45 F CA -0.293 57.685 58.000 -0.037 0.000 0.918 45 F CB 2.508 41.460 39.000 -0.079 0.000 1.199 45 F HN 1.061 nan 8.300 nan 0.000 0.444 46 G N 5.715 114.184 108.800 -0.550 0.000 2.078 46 G HA2 0.395 4.355 3.960 0.000 0.000 0.297 46 G HA3 0.395 4.355 3.960 0.000 0.000 0.297 46 G C -2.248 172.435 174.900 -0.363 0.000 1.370 46 G CA -1.128 43.742 45.100 -0.384 0.000 1.222 46 G HN 0.681 nan 8.290 nan 0.000 0.586 47 K N 0.976 121.150 120.400 -0.377 0.000 2.274 47 K HA 0.917 5.237 4.320 0.000 0.000 0.262 47 K C -0.379 176.210 176.600 -0.017 0.000 0.961 47 K CA -0.868 55.321 56.287 -0.162 0.000 0.833 47 K CB 2.697 35.081 32.500 -0.193 0.000 1.102 47 K HN 1.145 nan 8.250 nan 0.000 0.436 48 A N 3.021 125.914 122.820 0.122 0.000 2.583 48 A HA 0.446 4.766 4.320 0.000 0.000 0.292 48 A C -2.582 175.219 177.584 0.362 0.000 1.045 48 A CA -1.175 50.957 52.037 0.160 0.000 0.672 48 A CB 1.071 20.107 19.000 0.061 0.000 1.283 48 A HN 0.561 nan 8.150 nan 0.000 0.419 49 P HA -0.071 nan 4.420 nan 0.000 0.205 49 P C 0.009 177.509 177.300 0.332 0.000 1.203 49 P CA 1.073 64.541 63.100 0.614 0.000 0.926 49 P CB -0.224 31.599 31.700 0.205 0.000 0.767 50 E N 0.168 120.456 120.200 0.148 0.000 2.415 50 E HA 0.002 4.352 4.350 0.000 0.000 0.263 50 E C 1.691 178.253 176.600 -0.063 0.000 0.995 50 E CA 0.003 56.422 56.400 0.031 0.000 0.915 50 E CB 0.554 30.265 29.700 0.019 0.000 0.951 50 E HN -0.075 nan 8.360 nan 0.000 0.449 51 V N 5.603 125.430 119.914 -0.145 0.000 2.282 51 V HA -0.248 3.872 4.120 0.000 0.000 0.249 51 V C -0.801 175.236 176.094 -0.097 0.000 1.057 51 V CA 1.952 64.144 62.300 -0.179 0.000 1.032 51 V CB -1.411 30.305 31.823 -0.178 0.000 0.645 51 V HN 0.573 nan 8.190 nan 0.000 0.447 52 P HA -0.124 nan 4.420 nan 0.000 0.221 52 P C 1.713 178.995 177.300 -0.031 0.000 1.145 52 P CA 1.265 64.341 63.100 -0.039 0.000 0.795 52 P CB -0.070 31.612 31.700 -0.029 0.000 0.775 53 L N -1.171 120.035 121.223 -0.028 0.000 1.993 53 L HA -0.034 4.306 4.340 0.000 0.000 0.206 53 L C 1.406 178.262 176.870 -0.023 0.000 1.074 53 L CA 0.870 55.699 54.840 -0.018 0.000 0.746 53 L CB -1.344 40.714 42.059 -0.002 0.000 0.896 53 L HN -0.149 nan 8.230 nan 0.000 0.435 54 A N -0.015 122.787 122.820 -0.031 0.000 2.805 54 A HA 0.463 4.783 4.320 0.000 0.000 0.301 54 A C 0.262 177.824 177.584 -0.036 0.000 1.557 54 A CA -0.100 51.914 52.037 -0.038 0.000 1.254 54 A CB -0.208 18.767 19.000 -0.041 0.000 1.114 54 A HN 0.154 nan 8.150 nan 0.000 0.553 55 V N 1.447 121.351 119.914 -0.016 0.000 5.619 55 V HA 0.057 4.177 4.120 0.000 0.000 0.099 55 V C 1.869 177.977 176.094 0.023 0.000 0.898 55 V CA 0.459 62.757 62.300 -0.004 0.000 1.288 55 V CB -0.572 31.245 31.823 -0.010 0.000 2.171 55 V HN 0.676 nan 8.190 nan 0.000 0.497 56 Q N 1.077 120.892 119.800 0.025 0.000 2.291 56 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 56 Q C 1.895 177.945 176.000 0.083 0.000 0.976 56 Q CA 2.071 57.903 55.803 0.048 0.000 0.875 56 Q CB -0.554 28.202 28.738 0.031 0.000 0.927 56 Q HN 0.556 nan 8.270 nan 0.000 0.450 57 K N -0.930 119.505 120.400 0.059 0.000 2.160 57 K HA -0.181 4.139 4.320 0.000 0.000 0.206 57 K C 1.586 178.284 176.600 0.163 0.000 1.047 57 K CA 1.346 57.678 56.287 0.076 0.000 0.930 57 K CB -0.205 32.307 32.500 0.020 0.000 0.720 57 K HN 0.308 nan 8.250 nan 0.000 0.450 58 A N 0.188 123.090 122.820 0.137 0.000 1.975 58 A HA 0.078 4.398 4.320 0.000 0.000 0.215 58 A C 2.216 179.940 177.584 0.233 0.000 1.170 58 A CA 1.083 53.233 52.037 0.188 0.000 0.656 58 A CB -0.551 18.518 19.000 0.114 0.000 0.821 58 A HN 0.480 nan 8.150 nan 0.000 0.449 59 G N -1.788 107.118 108.800 0.176 0.000 2.535 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 59 G C 1.335 176.339 174.900 0.174 0.000 1.122 59 G CA 1.146 46.338 45.100 0.153 0.000 0.769 59 G HN 0.579 nan 8.290 nan 0.000 0.549 60 Y N -0.072 120.294 120.300 0.110 0.000 2.314 60 Y HA -0.058 4.492 4.550 0.000 0.000 0.293 60 Y C 2.255 178.238 175.900 0.138 0.000 1.129 60 Y CA 0.967 59.127 58.100 0.099 0.000 1.201 60 Y CB -0.262 38.257 38.460 0.098 0.000 0.999 60 Y HN 0.287 nan 8.280 nan 0.000 0.541 61 Y N 0.381 120.714 120.300 0.055 0.000 2.352 61 Y HA -0.015 4.535 4.550 0.000 0.000 0.292 61 Y C 2.085 177.957 175.900 -0.047 0.000 1.136 61 Y CA 0.972 59.072 58.100 -0.000 0.000 1.227 61 Y CB -0.464 38.069 38.460 0.121 0.000 0.991 61 Y HN 0.101 nan 8.280 nan 0.000 0.545 62 A N 0.279 123.126 122.820 0.045 0.000 2.215 62 A HA 0.066 4.386 4.320 0.000 0.000 0.208 62 A C 1.385 178.893 177.584 -0.127 0.000 1.296 62 A CA 0.394 52.421 52.037 -0.017 0.000 0.918 62 A CB -0.714 18.344 19.000 0.097 0.000 0.806 62 A HN 0.481 nan 8.150 nan 0.000 0.490 63 R N -0.698 119.642 120.500 -0.266 0.000 2.668 63 R HA 0.318 4.658 4.340 0.000 0.000 0.435 63 R C -0.276 175.837 176.300 -0.312 0.000 1.059 63 R CA -0.054 55.890 56.100 -0.260 0.000 1.073 63 R CB 0.334 30.450 30.300 -0.305 0.000 1.401 63 R HN 0.239 nan 8.270 nan 0.000 0.590 64 R N -0.516 119.759 120.500 -0.375 0.000 2.780 64 R HA 0.123 4.463 4.340 0.000 0.000 0.280 64 R C -1.480 174.559 176.300 -0.434 0.000 1.016 64 R CA -1.144 54.750 56.100 -0.343 0.000 0.854 64 R CB 0.841 30.942 30.300 -0.332 0.000 1.293 64 R HN 0.204 nan 8.270 nan 0.000 0.483 65 N N 1.076 119.601 118.700 -0.292 0.000 2.568 65 N HA -0.188 4.552 4.740 0.000 0.000 0.277 65 N C -1.410 174.001 175.510 -0.164 0.000 1.200 65 N CA 0.738 53.657 53.050 -0.218 0.000 0.702 65 N CB -0.230 38.095 38.487 -0.269 0.000 0.889 65 N HN 0.309 nan 8.380 nan 0.000 0.546 66 M N 1.350 120.885 119.600 -0.107 0.000 2.518 66 M HA 0.575 5.055 4.480 0.000 0.000 0.300 66 M C -0.570 175.704 176.300 -0.043 0.000 1.175 66 M CA -0.969 54.290 55.300 -0.069 0.000 0.890 66 M CB 1.835 34.392 32.600 -0.071 0.000 1.710 66 M HN -0.000 nan 8.290 nan 0.000 0.453 67 V N 0.634 120.533 119.914 -0.025 0.000 2.735 67 V HA 0.338 4.458 4.120 0.000 0.000 0.310 67 V C 0.080 176.166 176.094 -0.013 0.000 1.061 67 V CA -0.905 61.385 62.300 -0.017 0.000 0.913 67 V CB 2.077 33.897 31.823 -0.006 0.000 1.005 67 V HN 0.890 nan 8.190 nan 0.000 0.428 68 E N 2.725 122.917 120.200 -0.013 0.000 1.833 68 E HA 0.250 4.600 4.350 0.000 0.000 0.258 68 E C -1.086 175.510 176.600 -0.007 0.000 1.257 68 E CA 0.040 56.434 56.400 -0.011 0.000 1.003 68 E CB 0.230 29.923 29.700 -0.012 0.000 1.068 68 E HN 0.524 nan 8.360 nan 0.000 0.422 69 V N 6.499 126.409 119.914 -0.007 0.000 2.538 69 V HA 0.179 4.299 4.120 0.000 0.000 0.265 69 V C -1.972 174.116 176.094 -0.010 0.000 0.977 69 V CA -1.167 61.130 62.300 -0.005 0.000 0.852 69 V CB 0.952 32.779 31.823 0.006 0.000 1.058 69 V HN 0.572 nan 8.190 nan 0.000 0.462 70 P HA 0.240 nan 4.420 nan 0.000 0.262 70 P C -0.630 176.659 177.300 -0.019 0.000 1.339 70 P CA -0.045 63.044 63.100 -0.018 0.000 0.706 70 P CB 0.448 32.136 31.700 -0.020 0.000 1.424 71 L N -1.508 119.702 121.223 -0.022 0.000 2.371 71 L HA 0.351 4.691 4.340 0.000 0.000 0.262 71 L C -1.081 175.772 176.870 -0.027 0.000 1.006 71 L CA -0.172 54.654 54.840 -0.023 0.000 0.818 71 L CB 1.985 44.032 42.059 -0.021 0.000 1.354 71 L HN 0.112 nan 8.230 nan 0.000 0.415 72 Q N 3.410 123.192 119.800 -0.030 0.000 2.628 72 Q HA 0.290 4.630 4.340 0.000 0.000 0.397 72 Q C 0.235 176.219 176.000 -0.028 0.000 0.916 72 Q CA 0.040 55.822 55.803 -0.034 0.000 1.071 72 Q CB 0.060 28.768 28.738 -0.050 0.000 1.367 72 Q HN 0.869 nan 8.270 nan 0.000 0.404 73 N N -0.150 118.537 118.700 -0.022 0.000 2.857 73 N HA -0.342 4.398 4.740 0.000 0.000 0.242 73 N C 0.745 176.245 175.510 -0.017 0.000 0.983 73 N CA 0.787 53.825 53.050 -0.018 0.000 0.934 73 N CB -0.307 38.169 38.487 -0.018 0.000 1.115 73 N HN 0.712 nan 8.380 nan 0.000 0.593 74 G N -1.339 107.450 108.800 -0.018 0.000 3.038 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.197 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.197 74 G C 0.068 174.959 174.900 -0.016 0.000 1.925 74 G CA 0.478 45.569 45.100 -0.015 0.000 1.405 74 G HN 0.609 nan 8.290 nan 0.000 0.524 75 T N 2.324 116.868 114.554 -0.017 0.000 2.855 75 T HA 0.456 4.806 4.350 0.000 0.000 0.322 75 T C 1.064 175.744 174.700 -0.033 0.000 1.088 75 T CA 0.442 62.531 62.100 -0.018 0.000 1.104 75 T CB -0.153 68.705 68.868 -0.017 0.000 0.996 75 T HN 0.958 nan 8.240 nan 0.000 0.549 76 I N 3.633 124.184 120.570 -0.031 0.000 2.532 76 I HA 0.388 4.558 4.170 0.000 0.000 0.292 76 I C -1.365 174.677 176.117 -0.124 0.000 1.014 76 I CA -2.499 58.764 61.300 -0.061 0.000 1.340 76 I CB 1.158 39.152 38.000 -0.011 0.000 1.422 76 I HN 0.428 nan 8.210 nan 0.000 0.528 77 P HA -0.134 nan 4.420 nan 0.000 0.221 77 P C -0.316 176.746 177.300 -0.396 0.000 1.145 77 P CA 1.728 64.578 63.100 -0.418 0.000 0.795 77 P CB -0.187 31.143 31.700 -0.617 0.000 0.775 78 H N -3.180 115.893 119.070 0.004 0.000 3.150 78 H HA 0.521 5.077 4.556 0.000 0.000 0.270 78 H C -0.841 174.492 175.328 0.007 0.000 1.573 78 H CA -0.863 55.188 56.048 0.005 0.000 1.195 78 H CB -0.538 29.227 29.762 0.005 0.000 1.874 78 H HN -0.360 nan 8.280 nan 0.000 0.691 79 E N 0.777 121.099 120.200 0.203 0.000 3.105 79 E HA 0.285 4.635 4.350 0.000 0.000 0.219 79 E C -0.369 176.252 176.600 0.035 0.000 1.064 79 E CA -0.209 56.250 56.400 0.098 0.000 1.342 79 E CB -0.125 29.609 29.700 0.057 0.000 1.295 79 E HN 0.511 nan 8.360 nan 0.000 0.438 80 I N -2.023 118.554 120.570 0.012 0.000 2.472 80 I HA 0.419 4.589 4.170 0.000 0.000 0.290 80 I C -0.121 176.000 176.117 0.005 0.000 1.016 80 I CA -0.333 60.922 61.300 -0.074 0.000 1.348 80 I CB 1.084 38.945 38.000 -0.232 0.000 1.417 80 I HN -0.030 nan 8.210 nan 0.000 0.521 81 E N 5.085 125.286 120.200 0.002 0.000 4.090 81 E HA 0.231 4.581 4.350 0.000 0.000 0.235 81 E C -1.069 175.551 176.600 0.033 0.000 1.187 81 E CA -0.467 55.950 56.400 0.028 0.000 1.308 81 E CB 1.348 31.065 29.700 0.029 0.000 1.222 81 E HN 0.535 nan 8.360 nan 0.000 0.414 82 V N 2.232 122.164 119.914 0.030 0.000 2.644 82 V HA -0.088 4.032 4.120 0.000 0.000 0.305 82 V C 0.651 176.799 176.094 0.090 0.000 1.053 82 V CA 0.502 62.829 62.300 0.045 0.000 1.186 82 V CB -0.162 31.679 31.823 0.029 0.000 0.895 82 V HN 0.468 nan 8.190 nan 0.000 0.490 83 E N 4.237 124.500 120.200 0.104 0.000 2.212 83 E HA 0.734 5.084 4.350 0.000 0.000 0.270 83 E C -1.019 175.724 176.600 0.239 0.000 0.956 83 E CA -0.785 55.701 56.400 0.144 0.000 0.825 83 E CB 2.090 31.847 29.700 0.095 0.000 1.167 83 E HN 0.442 nan 8.360 nan 0.000 0.400 84 F N 1.475 121.457 119.950 0.054 0.000 3.482 84 F HA 0.486 5.013 4.527 0.000 0.000 0.383 84 F C -0.222 175.603 175.800 0.041 0.000 1.242 84 F CA 0.583 58.596 58.000 0.021 0.000 1.339 84 F CB 0.950 39.942 39.000 -0.014 0.000 1.855 84 F HN 0.896 nan 8.300 nan 0.000 0.731 85 G N 3.111 111.705 108.800 -0.343 0.000 2.178 85 G HA2 0.464 4.424 3.960 0.000 0.000 0.147 85 G HA3 0.464 4.424 3.960 0.000 0.000 0.147 85 G C -0.924 173.932 174.900 -0.073 0.000 1.245 85 G CA -0.095 44.845 45.100 -0.266 0.000 1.275 85 G HN 1.526 nan 8.290 nan 0.000 0.491 86 A N -0.029 122.806 122.820 0.026 0.000 3.308 86 A HA 0.805 5.125 4.320 0.000 0.000 0.275 86 A C 0.144 177.742 177.584 0.023 0.000 0.950 86 A CA 1.043 53.087 52.037 0.011 0.000 0.987 86 A CB 0.202 19.201 19.000 -0.002 0.000 1.146 86 A HN 1.321 nan 8.150 nan 0.000 0.488 87 S N 0.229 115.959 115.700 0.049 0.000 2.690 87 S HA 0.729 5.199 4.470 0.000 0.000 0.291 87 S C -0.095 174.521 174.600 0.026 0.000 1.138 87 S CA -0.568 57.652 58.200 0.033 0.000 1.013 87 S CB 1.535 64.787 63.200 0.086 0.000 1.053 87 S HN 0.488 nan 8.310 nan 0.000 0.539 88 K N 1.934 122.341 120.400 0.012 0.000 2.767 88 K HA 0.393 4.713 4.320 0.000 0.000 0.286 88 K C -1.958 174.647 176.600 0.009 0.000 1.177 88 K CA -0.131 56.163 56.287 0.012 0.000 1.078 88 K CB 0.402 32.904 32.500 0.004 0.000 1.358 88 K HN 0.409 nan 8.250 nan 0.000 0.531 89 I N 3.136 123.717 120.570 0.019 0.000 2.934 89 I HA 0.477 4.647 4.170 0.000 0.000 0.306 89 I C -1.009 175.121 176.117 0.021 0.000 1.110 89 I CA -1.073 60.237 61.300 0.017 0.000 1.019 89 I CB 2.485 40.498 38.000 0.021 0.000 1.227 89 I HN 0.228 nan 8.210 nan 0.000 0.434 90 V N 6.355 126.280 119.914 0.019 0.000 2.495 90 V HA 0.563 4.683 4.120 0.000 0.000 0.298 90 V C -0.303 175.806 176.094 0.025 0.000 1.031 90 V CA -0.570 61.742 62.300 0.020 0.000 0.871 90 V CB 1.864 33.697 31.823 0.016 0.000 0.988 90 V HN 0.431 nan 8.190 nan 0.000 0.432 91 L N 4.348 125.589 121.223 0.030 0.000 2.401 91 L HA 0.811 5.151 4.340 0.000 0.000 0.266 91 L C -0.466 176.428 176.870 0.040 0.000 0.991 91 L CA -0.676 54.187 54.840 0.037 0.000 0.818 91 L CB 2.240 44.329 42.059 0.050 0.000 1.321 91 L HN 0.463 nan 8.230 nan 0.000 0.413 92 K N 3.248 123.671 120.400 0.038 0.000 2.575 92 K HA 0.287 4.607 4.320 0.000 0.000 0.255 92 K C -2.909 173.709 176.600 0.030 0.000 0.953 92 K CA -1.389 54.920 56.287 0.037 0.000 0.840 92 K CB 3.032 35.548 32.500 0.027 0.000 1.303 92 K HN 0.152 nan 8.250 nan 0.000 0.438 93 P HA 0.069 nan 4.420 nan 0.000 0.263 93 P C -0.089 177.218 177.300 0.010 0.000 1.345 93 P CA -0.049 63.060 63.100 0.015 0.000 1.119 93 P CB -0.018 31.687 31.700 0.008 0.000 1.363 94 A N 4.353 127.179 122.820 0.009 0.000 2.547 94 A HA 0.353 4.673 4.320 0.000 0.000 0.233 94 A C 1.008 178.593 177.584 0.003 0.000 1.067 94 A CA 0.108 52.149 52.037 0.007 0.000 0.763 94 A CB -0.162 18.841 19.000 0.006 0.000 1.007 94 A HN 0.637 nan 8.150 nan 0.000 0.506 95 A N 2.737 125.558 122.820 0.003 0.000 2.455 95 A HA 0.481 4.801 4.320 0.000 0.000 0.244 95 A C -2.199 175.384 177.584 -0.001 0.000 1.099 95 A CA -0.739 51.299 52.037 0.001 0.000 0.786 95 A CB -0.849 18.152 19.000 0.002 0.000 1.051 95 A HN 0.655 nan 8.150 nan 0.000 0.508 96 P HA 0.358 nan 4.420 nan 0.000 0.267 96 P C 0.439 177.738 177.300 -0.002 0.000 1.205 96 P CA 1.791 64.889 63.100 -0.003 0.000 0.765 96 P CB 0.673 32.370 31.700 -0.004 0.000 0.828 97 G N 1.477 110.276 108.800 -0.002 0.000 2.392 97 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 97 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 97 G C 0.470 175.369 174.900 -0.001 0.000 1.097 97 G CA 0.094 45.193 45.100 -0.002 0.000 0.840 97 G HN 0.451 nan 8.290 nan 0.000 0.492 98 T N -0.828 113.725 114.554 -0.001 0.000 3.610 98 T HA 0.752 5.102 4.350 0.000 0.000 0.209 98 T C 1.496 176.196 174.700 0.001 0.000 0.889 98 T CA 1.532 63.632 62.100 0.001 0.000 1.469 98 T CB 0.335 69.204 68.868 0.002 0.000 1.557 98 T HN 2.087 nan 8.240 nan 0.000 0.431 99 G N 0.113 108.913 108.800 0.001 0.000 2.293 99 G HA2 0.053 4.013 3.960 0.000 0.000 0.282 99 G HA3 0.053 4.013 3.960 0.000 0.000 0.282 99 G C -0.994 173.907 174.900 0.002 0.000 1.299 99 G CA -0.401 44.700 45.100 0.001 0.000 1.018 99 G HN 0.436 nan 8.290 nan 0.000 0.478 100 V N 1.269 121.184 119.914 0.003 0.000 2.836 100 V HA 0.285 4.405 4.120 0.000 0.000 0.368 100 V C 0.856 176.954 176.094 0.005 0.000 1.452 100 V CA 0.214 62.517 62.300 0.005 0.000 1.586 100 V CB -0.676 31.150 31.823 0.005 0.000 1.436 100 V HN 0.444 nan 8.190 nan 0.000 0.541 101 I N 1.677 122.251 120.570 0.005 0.000 2.664 101 I HA 0.437 4.607 4.170 0.000 0.000 0.291 101 I C 1.061 177.183 176.117 0.007 0.000 1.120 101 I CA 0.124 61.428 61.300 0.005 0.000 1.503 101 I CB -0.193 37.810 38.000 0.005 0.000 1.506 101 I HN 0.438 nan 8.210 nan 0.000 0.621 102 A N 1.632 124.457 122.820 0.008 0.000 2.580 102 A HA 0.843 5.163 4.320 0.000 0.000 0.275 102 A C 0.702 178.291 177.584 0.008 0.000 1.321 102 A CA -0.333 51.710 52.037 0.010 0.000 0.924 102 A CB -0.186 18.822 19.000 0.013 0.000 1.512 102 A HN 0.422 nan 8.150 nan 0.000 0.492 103 G N -2.212 106.593 108.800 0.008 0.000 2.594 103 G HA2 0.461 4.421 3.960 0.000 0.000 0.243 103 G HA3 0.461 4.421 3.960 0.000 0.000 0.243 103 G C 1.016 175.918 174.900 0.003 0.000 1.229 103 G CA 0.342 45.444 45.100 0.004 0.000 0.843 103 G HN 1.411 nan 8.290 nan 0.000 0.578 104 A N 0.818 123.638 122.820 0.000 0.000 2.024 104 A HA 0.009 4.329 4.320 0.000 0.000 0.220 104 A C 2.299 179.883 177.584 0.000 0.000 1.164 104 A CA 1.960 53.997 52.037 0.000 0.000 0.643 104 A CB -0.204 18.794 19.000 -0.003 0.000 0.806 104 A HN 0.535 nan 8.150 nan 0.000 0.451 105 V N -0.556 119.356 119.914 -0.002 0.000 2.436 105 V HA -0.033 4.087 4.120 0.000 0.000 0.240 105 V C -0.436 175.662 176.094 0.007 0.000 1.040 105 V CA 1.385 63.684 62.300 -0.003 0.000 1.052 105 V CB -1.363 30.449 31.823 -0.017 0.000 0.707 105 V HN 0.285 nan 8.190 nan 0.000 0.469 106 P HA -0.158 nan 4.420 nan 0.000 0.221 106 P C 1.580 178.893 177.300 0.022 0.000 1.145 106 P CA 1.274 64.386 63.100 0.020 0.000 0.795 106 P CB -0.042 31.670 31.700 0.021 0.000 0.775 107 R N 0.377 120.887 120.500 0.016 0.000 2.205 107 R HA -0.221 4.119 4.340 0.000 0.000 0.221 107 R C 2.091 178.403 176.300 0.019 0.000 1.101 107 R CA 2.352 58.461 56.100 0.015 0.000 0.869 107 R CB -1.202 29.104 30.300 0.011 0.000 0.815 107 R HN 0.069 nan 8.270 nan 0.000 0.434 108 A N 0.872 123.704 122.820 0.019 0.000 1.948 108 A HA -0.169 4.151 4.320 0.000 0.000 0.220 108 A C 2.262 179.866 177.584 0.033 0.000 1.177 108 A CA 1.902 53.954 52.037 0.024 0.000 0.636 108 A CB -0.725 18.289 19.000 0.024 0.000 0.815 108 A HN 0.532 nan 8.150 nan 0.000 0.449 109 I N -1.081 119.511 120.570 0.036 0.000 2.567 109 I HA -0.171 3.999 4.170 0.000 0.000 0.257 109 I C 1.270 177.415 176.117 0.046 0.000 1.184 109 I CA 0.977 62.307 61.300 0.049 0.000 1.451 109 I CB -0.149 37.883 38.000 0.054 0.000 1.089 109 I HN 0.250 nan 8.210 nan 0.000 0.441 110 L N -0.816 120.427 121.223 0.035 0.000 3.016 110 L HA 0.202 4.542 4.340 0.000 0.000 0.267 110 L C 1.742 178.623 176.870 0.019 0.000 1.182 110 L CA -0.013 54.845 54.840 0.028 0.000 0.997 110 L CB 0.080 42.156 42.059 0.027 0.000 1.354 110 L HN 0.062 nan 8.230 nan 0.000 0.569 111 E N 1.019 121.231 120.200 0.019 0.000 2.107 111 E HA -0.029 4.321 4.350 0.000 0.000 0.191 111 E C 1.032 177.637 176.600 0.008 0.000 0.982 111 E CA 0.806 57.214 56.400 0.013 0.000 0.809 111 E CB 0.212 29.921 29.700 0.015 0.000 0.756 111 E HN 0.406 nan 8.360 nan 0.000 0.459 112 L N 0.607 121.837 121.223 0.012 0.000 2.821 112 L HA 0.112 4.452 4.340 0.000 0.000 0.239 112 L C 0.762 177.628 176.870 -0.007 0.000 1.391 112 L CA -0.240 54.601 54.840 0.002 0.000 1.231 112 L CB 0.025 42.091 42.059 0.012 0.000 1.598 112 L HN 0.115 nan 8.230 nan 0.000 0.428 113 A N -0.645 122.171 122.820 -0.007 0.000 2.377 113 A HA 0.474 4.794 4.320 0.000 0.000 0.174 113 A C 1.053 178.629 177.584 -0.014 0.000 1.663 113 A CA 0.458 52.489 52.037 -0.010 0.000 1.219 113 A CB 0.475 19.475 19.000 0.000 0.000 1.499 113 A HN 0.414 nan 8.150 nan 0.000 0.481 114 G N 0.018 108.812 108.800 -0.011 0.000 2.738 114 G HA2 0.148 4.108 3.960 0.000 0.000 0.262 114 G HA3 0.148 4.108 3.960 0.000 0.000 0.262 114 G C -0.518 174.377 174.900 -0.009 0.000 1.032 114 G CA 0.035 45.128 45.100 -0.012 0.000 1.278 114 G HN 1.225 nan 8.290 nan 0.000 0.537 115 V N 0.874 120.785 119.914 -0.005 0.000 2.962 115 V HA 0.935 5.055 4.120 0.000 0.000 0.313 115 V C 0.605 176.697 176.094 -0.003 0.000 1.099 115 V CA 0.173 62.471 62.300 -0.004 0.000 0.971 115 V CB 2.391 34.214 31.823 0.000 0.000 1.028 115 V HN 1.239 nan 8.190 nan 0.000 0.430 116 T N 0.396 114.948 114.554 -0.003 0.000 4.824 116 T HA 0.168 4.518 4.350 0.000 0.000 0.323 116 T C -0.642 174.057 174.700 -0.002 0.000 0.887 116 T CA -0.078 62.021 62.100 -0.002 0.000 0.781 116 T CB -0.392 68.474 68.868 -0.003 0.000 0.884 116 T HN 0.783 nan 8.240 nan 0.000 0.399 117 D N 1.583 121.981 120.400 -0.003 0.000 2.785 117 D HA 0.363 5.003 4.640 0.000 0.000 0.324 117 D C -0.145 176.154 176.300 -0.001 0.000 1.523 117 D CA 0.032 54.030 54.000 -0.003 0.000 0.789 117 D CB 1.001 41.797 40.800 -0.007 0.000 1.171 117 D HN 0.509 nan 8.370 nan 0.000 0.447 118 I N 0.191 120.763 120.570 0.003 0.000 2.994 118 I HA 0.434 4.604 4.170 0.000 0.000 0.306 118 I C -0.893 175.230 176.117 0.009 0.000 1.195 118 I CA -0.887 60.417 61.300 0.007 0.000 1.001 118 I CB 2.728 40.734 38.000 0.010 0.000 1.244 118 I HN -0.315 nan 8.210 nan 0.000 0.437 119 L N 2.304 123.534 121.223 0.011 0.000 2.341 119 L HA 0.775 5.115 4.340 0.000 0.000 0.267 119 L C -0.791 176.088 176.870 0.014 0.000 1.009 119 L CA -0.311 54.536 54.840 0.011 0.000 0.819 119 L CB 2.468 44.533 42.059 0.009 0.000 1.323 119 L HN 0.548 nan 8.230 nan 0.000 0.425 120 T N 1.194 115.755 114.554 0.013 0.000 3.483 120 T HA 0.260 4.610 4.350 0.000 0.000 0.329 120 T C -1.133 173.574 174.700 0.011 0.000 1.014 120 T CA -0.679 61.430 62.100 0.015 0.000 1.056 120 T CB 1.490 70.369 68.868 0.018 0.000 1.090 120 T HN 0.275 nan 8.240 nan 0.000 0.460 121 K N 1.997 122.403 120.400 0.011 0.000 2.138 121 K HA 0.465 4.785 4.320 0.000 0.000 0.263 121 K C -0.068 176.536 176.600 0.007 0.000 0.965 121 K CA -0.621 55.670 56.287 0.007 0.000 0.868 121 K CB 0.858 33.362 32.500 0.007 0.000 1.083 121 K HN 0.488 nan 8.250 nan 0.000 0.443 122 E N 3.885 124.087 120.200 0.003 0.000 2.232 122 E HA 0.128 4.478 4.350 0.000 0.000 0.296 122 E C -0.540 176.059 176.600 -0.001 0.000 1.372 122 E CA -0.058 56.342 56.400 -0.001 0.000 1.527 122 E CB -0.054 29.642 29.700 -0.006 0.000 1.424 122 E HN 0.350 nan 8.360 nan 0.000 0.485 123 L N 2.130 123.354 121.223 0.002 0.000 2.505 123 L HA 0.240 4.580 4.340 0.000 0.000 0.279 123 L C 0.777 177.648 176.870 0.001 0.000 1.211 123 L CA -0.109 54.732 54.840 0.002 0.000 1.059 123 L CB -0.313 41.748 42.059 0.004 0.000 1.340 123 L HN 0.478 nan 8.230 nan 0.000 0.447 124 G N 0.465 109.263 108.800 -0.003 0.000 2.392 124 G HA2 0.124 4.084 3.960 0.000 0.000 0.260 124 G HA3 0.124 4.084 3.960 0.000 0.000 0.260 124 G C -0.967 173.928 174.900 -0.009 0.000 1.226 124 G CA -0.100 44.998 45.100 -0.004 0.000 0.913 124 G HN 0.247 nan 8.290 nan 0.000 0.483 125 S N -0.993 114.700 115.700 -0.012 0.000 2.484 125 S HA 0.650 5.120 4.470 0.000 0.000 0.256 125 S C 0.091 174.678 174.600 -0.022 0.000 1.223 125 S CA -0.032 58.158 58.200 -0.016 0.000 1.002 125 S CB 0.262 63.452 63.200 -0.017 0.000 1.043 125 S HN 0.546 nan 8.310 nan 0.000 0.517 126 R N 1.401 121.885 120.500 -0.026 0.000 2.502 126 R HA 0.505 4.845 4.340 0.000 0.000 0.300 126 R C -1.301 174.973 176.300 -0.043 0.000 0.984 126 R CA -0.601 55.480 56.100 -0.032 0.000 0.882 126 R CB 1.134 31.419 30.300 -0.024 0.000 1.180 126 R HN 0.520 nan 8.270 nan 0.000 0.444 127 N N 3.565 122.229 118.700 -0.061 0.000 3.357 127 N HA 0.034 4.774 4.740 0.000 0.000 0.206 127 N C -2.294 173.147 175.510 -0.115 0.000 1.458 127 N CA -0.947 52.054 53.050 -0.082 0.000 0.776 127 N CB 1.540 39.969 38.487 -0.096 0.000 1.626 127 N HN 0.283 nan 8.380 nan 0.000 0.644 128 P HA -0.143 nan 4.420 nan 0.000 0.219 128 P C 1.104 178.316 177.300 -0.147 0.000 1.145 128 P CA 1.121 64.169 63.100 -0.087 0.000 0.813 128 P CB 0.716 32.387 31.700 -0.048 0.000 0.771 129 I N -0.977 119.468 120.570 -0.208 0.000 3.132 129 I HA 0.053 4.223 4.170 0.000 0.000 0.255 129 I C 1.638 177.217 176.117 -0.897 0.000 1.118 129 I CA 0.306 61.385 61.300 -0.368 0.000 1.463 129 I CB -0.637 37.265 38.000 -0.163 0.000 1.356 129 I HN -0.223 nan 8.210 nan 0.000 0.463 130 N N 1.622 119.981 118.700 -0.569 0.000 2.551 130 N HA 0.028 4.768 4.740 0.000 0.000 0.199 130 N C 0.925 176.215 175.510 -0.367 0.000 1.277 130 N CA 0.834 53.574 53.050 -0.517 0.000 0.870 130 N CB 0.675 39.090 38.487 -0.120 0.000 1.028 130 N HN 0.383 nan 8.380 nan 0.000 0.452 131 I N -1.154 119.172 120.570 -0.407 0.000 4.578 131 I HA 0.098 4.268 4.170 0.000 0.000 0.312 131 I C 1.937 177.966 176.117 -0.148 0.000 1.224 131 I CA 0.196 61.388 61.300 -0.181 0.000 1.318 131 I CB -1.051 36.882 38.000 -0.112 0.000 1.388 131 I HN -0.126 nan 8.210 nan 0.000 0.461 132 A N 0.700 123.384 122.820 -0.227 0.000 2.076 132 A HA -0.202 4.118 4.320 0.000 0.000 0.220 132 A C 2.086 179.703 177.584 0.054 0.000 1.160 132 A CA 1.339 53.325 52.037 -0.085 0.000 0.653 132 A CB -1.019 17.930 19.000 -0.085 0.000 0.801 132 A HN 0.492 nan 8.150 nan 0.000 0.455 133 Y N -0.177 120.155 120.300 0.053 0.000 2.151 133 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 133 Y C 2.942 178.893 175.900 0.086 0.000 1.166 133 Y CA 0.392 58.541 58.100 0.081 0.000 1.163 133 Y CB -0.438 38.072 38.460 0.083 0.000 0.974 133 Y HN 0.401 nan 8.280 nan 0.000 0.511 134 A N 0.591 123.537 122.820 0.211 0.000 1.870 134 A HA -0.308 4.012 4.320 0.000 0.000 0.219 134 A C 2.239 179.895 177.584 0.120 0.000 1.224 134 A CA 2.865 54.986 52.037 0.140 0.000 0.650 134 A CB -1.469 17.580 19.000 0.082 0.000 0.836 134 A HN 0.438 nan 8.150 nan 0.000 0.454 135 T N 0.193 114.808 114.554 0.101 0.000 2.720 135 T HA -0.189 4.161 4.350 0.000 0.000 0.268 135 T C 1.995 176.757 174.700 0.104 0.000 1.037 135 T CA 1.829 63.982 62.100 0.088 0.000 1.144 135 T CB -0.325 68.586 68.868 0.072 0.000 0.864 135 T HN 0.359 nan 8.240 nan 0.000 0.444 136 M N 1.501 121.185 119.600 0.141 0.000 2.073 136 M HA -0.087 4.393 4.480 0.000 0.000 0.258 136 M C 2.255 178.619 176.300 0.106 0.000 1.070 136 M CA 1.531 56.917 55.300 0.143 0.000 1.103 136 M CB -1.392 31.335 32.600 0.211 0.000 1.321 136 M HN 0.201 nan 8.290 nan 0.000 0.405 137 E N 0.706 120.978 120.200 0.121 0.000 2.130 137 E HA -0.123 4.227 4.350 0.000 0.000 0.196 137 E C 2.166 178.792 176.600 0.043 0.000 0.998 137 E CA 1.683 58.124 56.400 0.070 0.000 0.806 137 E CB -0.886 28.880 29.700 0.110 0.000 0.738 137 E HN 0.572 nan 8.360 nan 0.000 0.459 138 A N 1.285 124.141 122.820 0.061 0.000 1.930 138 A HA -0.094 4.226 4.320 0.000 0.000 0.217 138 A C 2.408 180.029 177.584 0.062 0.000 1.175 138 A CA 0.940 53.008 52.037 0.051 0.000 0.627 138 A CB -0.643 18.395 19.000 0.063 0.000 0.815 138 A HN 0.169 nan 8.150 nan 0.000 0.443 139 L N -1.124 120.137 121.223 0.063 0.000 1.955 139 L HA -0.219 4.121 4.340 0.000 0.000 0.213 139 L C 2.738 179.633 176.870 0.041 0.000 1.072 139 L CA 2.008 56.882 54.840 0.057 0.000 0.755 139 L CB -0.622 41.472 42.059 0.059 0.000 0.888 139 L HN 0.390 nan 8.230 nan 0.000 0.432 140 R N -0.052 120.463 120.500 0.024 0.000 2.185 140 R HA -0.194 4.146 4.340 0.000 0.000 0.247 140 R C 1.414 177.716 176.300 0.003 0.000 1.159 140 R CA 1.458 57.559 56.100 0.002 0.000 0.988 140 R CB 0.049 30.334 30.300 -0.025 0.000 0.871 140 R HN 0.513 nan 8.270 nan 0.000 0.458 141 Q N -0.156 119.652 119.800 0.013 0.000 2.157 141 Q HA 0.160 4.500 4.340 0.000 0.000 0.229 141 Q C -0.628 175.409 176.000 0.061 0.000 0.827 141 Q CA -0.259 55.552 55.803 0.014 0.000 1.055 141 Q CB 0.951 29.678 28.738 -0.019 0.000 1.157 141 Q HN 0.267 nan 8.270 nan 0.000 0.482 142 L N 2.898 124.186 121.223 0.109 0.000 2.451 142 L HA 0.084 4.424 4.340 0.000 0.000 0.272 142 L C 0.155 177.178 176.870 0.253 0.000 1.258 142 L CA -0.156 54.831 54.840 0.245 0.000 1.132 142 L CB -0.089 42.060 42.059 0.150 0.000 1.361 142 L HN -0.027 nan 8.230 nan 0.000 0.438 143 R N 2.252 123.029 120.500 0.463 0.000 2.936 143 R HA -0.020 4.320 4.340 0.000 0.000 0.361 143 R C 0.410 176.778 176.300 0.112 0.000 0.873 143 R CA 0.089 56.395 56.100 0.343 0.000 1.041 143 R CB -1.011 29.511 30.300 0.371 0.000 0.924 143 R HN 0.427 nan 8.270 nan 0.000 0.401 144 T N 2.224 116.789 114.554 0.018 0.000 2.854 144 T HA -0.095 4.255 4.350 0.000 0.000 0.336 144 T C 1.650 176.306 174.700 -0.073 0.000 1.095 144 T CA 0.021 62.089 62.100 -0.054 0.000 1.118 144 T CB 0.846 69.699 68.868 -0.025 0.000 1.025 144 T HN 0.456 nan 8.240 nan 0.000 0.549 145 K N 0.906 121.248 120.400 -0.096 0.000 2.152 145 K HA -0.050 4.270 4.320 0.000 0.000 0.206 145 K C 1.236 177.815 176.600 -0.035 0.000 1.048 145 K CA 1.089 57.331 56.287 -0.075 0.000 0.933 145 K CB -0.188 32.271 32.500 -0.068 0.000 0.721 145 K HN 0.675 nan 8.250 nan 0.000 0.447 146 A N 1.501 124.305 122.820 -0.028 0.000 3.091 146 A HA 0.111 4.431 4.320 0.000 0.000 0.264 146 A C -0.722 176.859 177.584 -0.005 0.000 1.673 146 A CA -0.094 51.934 52.037 -0.015 0.000 1.362 146 A CB -0.015 18.976 19.000 -0.015 0.000 1.137 146 A HN 0.351 nan 8.150 nan 0.000 0.617 147 D N 0.284 120.685 120.400 0.002 0.000 2.672 147 D HA 0.072 4.712 4.640 0.000 0.000 0.321 147 D C 0.725 177.036 176.300 0.019 0.000 1.496 147 D CA 0.353 54.361 54.000 0.013 0.000 0.901 147 D CB 0.749 41.565 40.800 0.027 0.000 1.441 147 D HN 0.267 nan 8.370 nan 0.000 0.423 148 V N 0.081 120.003 119.914 0.013 0.000 3.029 148 V HA 0.013 4.133 4.120 0.000 0.000 0.230 148 V C 2.124 178.223 176.094 0.008 0.000 1.254 148 V CA 0.384 62.693 62.300 0.015 0.000 1.276 148 V CB 0.465 32.299 31.823 0.018 0.000 1.080 148 V HN -0.065 nan 8.190 nan 0.000 0.495 149 E N 1.059 121.262 120.200 0.004 0.000 2.209 149 E HA -0.218 4.132 4.350 0.000 0.000 0.196 149 E C 2.268 178.869 176.600 0.002 0.000 0.993 149 E CA 1.178 57.579 56.400 0.002 0.000 0.819 149 E CB -0.176 29.523 29.700 -0.001 0.000 0.745 149 E HN 0.203 nan 8.360 nan 0.000 0.477 150 R N -0.010 120.491 120.500 0.002 0.000 2.152 150 R HA -0.049 4.291 4.340 0.000 0.000 0.232 150 R C 1.863 178.164 176.300 0.003 0.000 1.117 150 R CA 0.967 57.068 56.100 0.002 0.000 0.981 150 R CB -0.260 30.041 30.300 0.002 0.000 0.870 150 R HN 0.341 nan 8.270 nan 0.000 0.451 151 L N -0.836 120.390 121.223 0.005 0.000 2.477 151 L HA 0.142 4.482 4.340 0.000 0.000 0.220 151 L C 2.432 179.305 176.870 0.004 0.000 1.106 151 L CA 0.185 55.028 54.840 0.005 0.000 0.851 151 L CB -0.204 41.859 42.059 0.007 0.000 0.994 151 L HN -0.001 nan 8.230 nan 0.000 0.462 152 R N 0.494 120.996 120.500 0.004 0.000 2.241 152 R HA -0.135 4.205 4.340 0.000 0.000 0.224 152 R C 1.841 178.142 176.300 0.002 0.000 1.101 152 R CA 1.136 57.237 56.100 0.003 0.000 0.995 152 R CB 0.177 30.479 30.300 0.003 0.000 0.870 152 R HN 0.344 nan 8.270 nan 0.000 0.463 153 K N -1.553 118.848 120.400 0.001 0.000 2.108 153 K HA 0.208 4.528 4.320 0.000 0.000 0.204 153 K C 0.755 177.356 176.600 0.001 0.000 1.036 153 K CA 0.838 57.125 56.287 0.001 0.000 0.965 153 K CB 0.550 33.050 32.500 0.000 0.000 0.804 153 K HN 0.219 nan 8.250 nan 0.000 0.454 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925