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 2uua_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 DATA SEQUENCE E 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 0.000 176.308 176.300 0.013 0.000 2.045 5 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 5 D CB 0.000 40.651 40.800 -0.248 0.000 0.688 6 F N 1.229 121.175 119.950 -0.006 0.000 2.410 6 F HA 0.389 4.916 4.527 0.000 0.000 0.334 6 F C 1.119 176.916 175.800 -0.006 0.000 1.134 6 F CA -0.308 57.687 58.000 -0.008 0.000 1.227 6 F CB 1.319 40.314 39.000 -0.009 0.000 1.194 6 F HN 0.156 nan 8.300 nan 0.000 0.571 7 E N 2.164 122.483 120.200 0.199 0.000 2.195 7 E HA 0.288 4.638 4.350 0.000 0.000 0.271 7 E C -1.481 175.144 176.600 0.041 0.000 0.923 7 E CA -0.691 55.763 56.400 0.090 0.000 0.790 7 E CB 1.614 31.348 29.700 0.057 0.000 1.155 7 E HN 0.680 nan 8.360 nan 0.000 0.402 8 E N 3.485 123.703 120.200 0.031 0.000 2.292 8 E HA 0.443 4.793 4.350 0.000 0.000 0.272 8 E C -1.273 175.331 176.600 0.005 0.000 0.881 8 E CA -1.082 55.323 56.400 0.008 0.000 0.754 8 E CB 2.351 32.063 29.700 0.021 0.000 1.201 8 E HN 0.189 nan 8.360 nan 0.000 0.425 9 K N 3.395 123.792 120.400 -0.006 0.000 2.371 9 K HA 0.421 4.741 4.320 0.000 0.000 0.251 9 K C -0.904 175.698 176.600 0.003 0.000 0.934 9 K CA -1.058 55.228 56.287 -0.001 0.000 0.798 9 K CB 1.821 34.317 32.500 -0.007 0.000 1.204 9 K HN 0.797 nan 8.250 nan 0.000 0.427 10 M N 4.929 124.537 119.600 0.014 0.000 2.113 10 M HA 0.254 4.734 4.480 0.000 0.000 0.352 10 M C 0.105 176.420 176.300 0.026 0.000 1.170 10 M CA -0.659 54.657 55.300 0.027 0.000 1.053 10 M CB 0.924 33.547 32.600 0.038 0.000 1.601 10 M HN 0.514 nan 8.290 nan 0.000 0.459 11 I N 3.649 124.234 120.570 0.025 0.000 2.142 11 I HA -0.029 4.141 4.170 0.000 0.000 0.240 11 I C 0.837 176.977 176.117 0.038 0.000 1.078 11 I CA 1.181 62.491 61.300 0.018 0.000 1.343 11 I CB -1.071 36.929 38.000 -0.000 0.000 1.046 11 I HN 0.811 nan 8.210 nan 0.000 0.405 12 L N -0.056 121.210 121.223 0.070 0.000 2.794 12 L HA 0.539 4.879 4.340 0.000 0.000 0.261 12 L C -1.424 175.531 176.870 0.141 0.000 0.989 12 L CA -1.251 53.643 54.840 0.091 0.000 0.900 12 L CB 1.491 43.599 42.059 0.081 0.000 1.473 12 L HN 0.108 nan 8.230 nan 0.000 0.414 13 I N 0.318 120.973 120.570 0.141 0.000 2.582 13 I HA 0.903 5.073 4.170 0.000 0.000 0.292 13 I C -0.413 175.822 176.117 0.197 0.000 1.066 13 I CA -0.447 60.962 61.300 0.182 0.000 1.053 13 I CB 2.166 40.252 38.000 0.143 0.000 1.241 13 I HN 0.943 nan 8.210 nan 0.000 0.421 14 R N 3.589 124.232 120.500 0.239 0.000 2.836 14 R HA 0.700 5.040 4.340 0.000 0.000 0.269 14 R C -1.147 175.255 176.300 0.169 0.000 1.010 14 R CA -1.080 55.136 56.100 0.193 0.000 0.930 14 R CB 1.775 32.169 30.300 0.157 0.000 1.218 14 R HN 0.762 nan 8.270 nan 0.000 0.473 15 R N 1.769 122.296 120.500 0.044 0.000 2.310 15 R HA 0.224 4.564 4.340 0.000 0.000 0.316 15 R C -0.696 175.539 176.300 -0.108 0.000 1.004 15 R CA -0.286 55.671 56.100 -0.239 0.000 0.900 15 R CB 1.254 31.383 30.300 -0.284 0.000 1.152 15 R HN 0.925 nan 8.270 nan 0.000 0.513 16 T N 0.440 114.924 114.554 -0.116 0.000 2.814 16 T HA 0.754 5.104 4.350 0.000 0.000 0.284 16 T C 0.044 174.698 174.700 -0.077 0.000 0.998 16 T CA -0.615 61.457 62.100 -0.047 0.000 0.935 16 T CB 1.645 70.503 68.868 -0.018 0.000 1.167 16 T HN 0.560 nan 8.240 nan 0.000 0.545 17 A N 0.795 123.542 122.820 -0.120 0.000 2.488 17 A HA 0.669 4.989 4.320 0.000 0.000 0.295 17 A C -0.332 177.126 177.584 -0.210 0.000 1.045 17 A CA -1.169 50.702 52.037 -0.277 0.000 0.703 17 A CB 1.311 20.067 19.000 -0.405 0.000 1.271 17 A HN 1.151 nan 8.150 nan 0.000 0.400 18 R N 2.454 122.820 120.500 -0.224 0.000 2.720 18 R HA 0.840 5.180 4.340 0.000 0.000 0.272 18 R C -0.928 175.270 176.300 -0.171 0.000 0.991 18 R CA -0.747 55.265 56.100 -0.146 0.000 1.010 18 R CB 1.075 31.315 30.300 -0.099 0.000 1.141 18 R HN 0.530 nan 8.270 nan 0.000 0.494 19 M N 2.182 121.712 119.600 -0.117 0.000 2.472 19 M HA 0.340 4.820 4.480 0.000 0.000 0.331 19 M C -0.580 175.675 176.300 -0.075 0.000 1.170 19 M CA -0.404 54.833 55.300 -0.105 0.000 1.009 19 M CB 1.619 34.170 32.600 -0.081 0.000 1.672 19 M HN 0.747 nan 8.290 nan 0.000 0.453 20 Q N 1.563 121.322 119.800 -0.067 0.000 2.426 20 Q HA 0.563 4.903 4.340 0.000 0.000 0.278 20 Q C -1.636 174.343 176.000 -0.035 0.000 1.007 20 Q CA -0.514 55.263 55.803 -0.044 0.000 0.850 20 Q CB 2.248 30.961 28.738 -0.041 0.000 1.427 20 Q HN 0.851 nan 8.270 nan 0.000 0.391 21 A N 1.014 123.820 122.820 -0.024 0.000 2.591 21 A HA 0.375 4.695 4.320 0.000 0.000 0.244 21 A C 1.208 178.784 177.584 -0.014 0.000 1.031 21 A CA 1.793 53.820 52.037 -0.017 0.000 0.767 21 A CB -0.963 18.030 19.000 -0.011 0.000 0.942 21 A HN 1.660 nan 8.150 nan 0.000 0.514 22 G N 1.311 110.104 108.800 -0.012 0.000 2.424 22 G HA2 0.333 4.293 3.960 0.000 0.000 0.207 22 G HA3 0.333 4.293 3.960 0.000 0.000 0.207 22 G C 1.220 176.116 174.900 -0.007 0.000 1.061 22 G CA 0.667 45.763 45.100 -0.005 0.000 0.657 22 G HN 2.883 nan 8.290 nan 0.000 0.508 23 G N -0.715 108.071 108.800 -0.023 0.000 2.336 23 G HA2 0.526 4.486 3.960 0.000 0.000 0.286 23 G HA3 0.526 4.486 3.960 0.000 0.000 0.286 23 G C -1.172 173.675 174.900 -0.088 0.000 1.269 23 G CA -0.186 44.894 45.100 -0.034 0.000 0.873 23 G HN 0.644 nan 8.290 nan 0.000 0.494 24 R N 0.222 120.642 120.500 -0.134 0.000 2.410 24 R HA 0.634 4.974 4.340 0.000 0.000 0.288 24 R C -0.382 175.651 176.300 -0.445 0.000 1.051 24 R CA -0.384 55.515 56.100 -0.335 0.000 1.021 24 R CB 1.266 31.290 30.300 -0.460 0.000 1.032 24 R HN 0.379 nan 8.270 nan 0.000 0.481 25 R N 2.841 123.038 120.500 -0.505 0.000 2.483 25 R HA 0.279 4.619 4.340 0.000 0.000 0.303 25 R C -0.866 175.196 176.300 -0.397 0.000 0.987 25 R CA -0.546 55.358 56.100 -0.328 0.000 0.881 25 R CB 1.155 31.387 30.300 -0.114 0.000 1.177 25 R HN 0.370 nan 8.270 nan 0.000 0.451 26 F N 1.491 121.405 119.950 -0.060 0.000 2.375 26 F HA 0.544 5.071 4.527 0.000 0.000 0.313 26 F C 1.068 176.774 175.800 -0.156 0.000 1.176 26 F CA -0.428 57.482 58.000 -0.150 0.000 1.142 26 F CB 0.666 39.535 39.000 -0.217 0.000 1.275 26 F HN 0.179 nan 8.300 nan 0.000 0.544 27 R N -0.198 120.229 120.500 -0.121 0.000 2.733 27 R HA 0.565 4.905 4.340 0.000 0.000 0.272 27 R C -2.112 173.913 176.300 -0.458 0.000 1.029 27 R CA -1.038 54.996 56.100 -0.111 0.000 0.888 27 R CB 2.099 32.388 30.300 -0.018 0.000 1.251 27 R HN 0.454 nan 8.270 nan 0.000 0.464 28 F N -0.553 119.435 119.950 0.064 0.000 2.556 28 F HA 0.561 5.088 4.527 0.000 0.000 0.314 28 F C 0.587 176.387 175.800 0.000 0.000 1.106 28 F CA -0.702 57.328 58.000 0.050 0.000 0.911 28 F CB 2.449 41.471 39.000 0.036 0.000 1.190 28 F HN 0.549 nan 8.300 nan 0.000 0.448 29 G N 0.920 109.827 108.800 0.179 0.000 2.416 29 G HA2 0.731 4.691 3.960 0.000 0.000 0.329 29 G HA3 0.731 4.691 3.960 0.000 0.000 0.329 29 G C -1.691 173.306 174.900 0.163 0.000 1.173 29 G CA -0.904 44.210 45.100 0.022 0.000 0.929 29 G HN 0.886 nan 8.290 nan 0.000 0.475 30 A N 2.324 125.161 122.820 0.029 0.000 2.381 30 A HA 0.685 5.005 4.320 0.000 0.000 0.299 30 A C -0.902 176.864 177.584 0.302 0.000 1.049 30 A CA -0.528 51.614 52.037 0.176 0.000 0.715 30 A CB 1.440 20.496 19.000 0.094 0.000 1.222 30 A HN 0.673 nan 8.150 nan 0.000 0.428 31 L N 3.463 124.893 121.223 0.344 0.000 2.272 31 L HA 0.614 4.954 4.340 0.000 0.000 0.289 31 L C -1.183 175.764 176.870 0.127 0.000 1.032 31 L CA -0.531 54.481 54.840 0.287 0.000 0.810 31 L CB 1.431 43.580 42.059 0.151 0.000 1.205 31 L HN 0.503 nan 8.230 nan 0.000 0.422 32 V N 5.222 125.191 119.914 0.092 0.000 2.577 32 V HA 0.387 4.507 4.120 0.000 0.000 0.303 32 V C -0.080 176.011 176.094 -0.006 0.000 1.042 32 V CA -0.626 61.699 62.300 0.042 0.000 0.872 32 V CB 2.460 34.317 31.823 0.056 0.000 0.998 32 V HN 0.423 nan 8.190 nan 0.000 0.423 33 V N 5.130 125.025 119.914 -0.031 0.000 2.617 33 V HA 0.691 4.811 4.120 0.000 0.000 0.298 33 V C -0.200 175.846 176.094 -0.080 0.000 1.048 33 V CA -0.583 61.674 62.300 -0.071 0.000 0.964 33 V CB 1.871 33.649 31.823 -0.075 0.000 1.004 33 V HN 0.580 nan 8.190 nan 0.000 0.466 34 V N 2.424 122.252 119.914 -0.142 0.000 2.777 34 V HA 0.959 5.079 4.120 0.000 0.000 0.306 34 V C -0.061 175.807 176.094 -0.376 0.000 1.112 34 V CA 0.518 62.701 62.300 -0.196 0.000 0.917 34 V CB 1.935 33.656 31.823 -0.170 0.000 1.018 34 V HN 1.178 nan 8.190 nan 0.000 0.426 35 G N 3.385 111.981 108.800 -0.341 0.000 2.660 35 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 35 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 35 G C -0.718 174.118 174.900 -0.106 0.000 1.432 35 G CA 0.163 45.030 45.100 -0.389 0.000 0.807 35 G HN 0.789 nan 8.290 nan 0.000 0.485 36 D N -1.296 119.118 120.400 0.023 0.000 2.363 36 D HA 0.057 4.697 4.640 0.000 0.000 0.214 36 D C 1.064 177.421 176.300 0.095 0.000 1.093 36 D CA -0.474 53.666 54.000 0.233 0.000 0.837 36 D CB 0.120 41.140 40.800 0.367 0.000 0.948 36 D HN 0.426 nan 8.370 nan 0.000 0.507 37 R N -0.159 120.359 120.500 0.029 0.000 3.641 37 R HA -0.213 4.127 4.340 0.000 0.000 0.286 37 R C -0.435 175.876 176.300 0.017 0.000 1.153 37 R CA 0.782 56.890 56.100 0.013 0.000 0.775 37 R CB -2.741 27.571 30.300 0.019 0.000 1.215 37 R HN 0.528 nan 8.270 nan 0.000 0.474 38 Q N -0.877 118.936 119.800 0.023 0.000 2.147 38 Q HA 0.253 4.593 4.340 0.000 0.000 0.287 38 Q C 0.582 176.590 176.000 0.014 0.000 0.863 38 Q CA 0.301 56.117 55.803 0.022 0.000 1.073 38 Q CB 1.572 30.333 28.738 0.038 0.000 1.298 38 Q HN 0.493 nan 8.270 nan 0.000 0.411 39 G N 1.769 110.566 108.800 -0.005 0.000 2.130 39 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 39 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 39 G C -0.136 174.753 174.900 -0.020 0.000 0.999 39 G CA -0.386 44.705 45.100 -0.015 0.000 0.686 39 G HN 0.204 nan 8.290 nan 0.000 0.515 40 R N -0.190 120.292 120.500 -0.031 0.000 2.473 40 R HA 0.567 4.907 4.340 0.000 0.000 0.303 40 R C -0.252 175.932 176.300 -0.193 0.000 1.002 40 R CA -0.429 55.630 56.100 -0.067 0.000 0.884 40 R CB 2.224 32.540 30.300 0.027 0.000 1.173 40 R HN 0.374 nan 8.270 nan 0.000 0.464 41 V N -0.592 119.209 119.914 -0.188 0.000 3.001 41 V HA 0.949 5.069 4.120 0.000 0.000 0.314 41 V C 0.122 176.082 176.094 -0.223 0.000 1.099 41 V CA -1.116 61.045 62.300 -0.230 0.000 0.989 41 V CB 2.212 33.941 31.823 -0.158 0.000 1.040 41 V HN 0.773 nan 8.190 nan 0.000 0.434 42 G N 1.549 110.206 108.800 -0.240 0.000 2.731 42 G HA2 0.626 4.586 3.960 0.000 0.000 0.298 42 G HA3 0.626 4.586 3.960 0.000 0.000 0.298 42 G C -1.767 173.043 174.900 -0.150 0.000 1.424 42 G CA -0.606 44.386 45.100 -0.182 0.000 1.029 42 G HN 0.780 nan 8.290 nan 0.000 0.518 43 L N 1.906 123.049 121.223 -0.133 0.000 2.329 43 L HA 0.857 5.197 4.340 0.000 0.000 0.279 43 L C 0.118 176.939 176.870 -0.081 0.000 1.014 43 L CA -0.682 54.069 54.840 -0.149 0.000 0.814 43 L CB 1.820 43.716 42.059 -0.271 0.000 1.257 43 L HN 0.692 nan 8.230 nan 0.000 0.424 44 G N 3.303 112.094 108.800 -0.015 0.000 2.687 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.301 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.301 44 G C -1.980 173.039 174.900 0.198 0.000 1.416 44 G CA -0.290 44.874 45.100 0.107 0.000 1.005 44 G HN 0.388 nan 8.290 nan 0.000 0.509 45 F N 3.237 123.214 119.950 0.044 0.000 2.434 45 F HA 0.697 5.224 4.527 0.000 0.000 0.367 45 F C 0.324 176.198 175.800 0.123 0.000 1.093 45 F CA -1.247 56.797 58.000 0.073 0.000 1.085 45 F CB 1.384 40.438 39.000 0.090 0.000 1.322 45 F HN 0.586 nan 8.300 nan 0.000 0.452 46 G N 4.272 112.963 108.800 -0.183 0.000 2.420 46 G HA2 0.631 4.591 3.960 0.000 0.000 0.331 46 G HA3 0.631 4.591 3.960 0.000 0.000 0.331 46 G C -1.529 173.206 174.900 -0.276 0.000 1.168 46 G CA -0.807 44.253 45.100 -0.067 0.000 0.936 46 G HN 0.451 nan 8.290 nan 0.000 0.479 47 K N -0.331 119.979 120.400 -0.151 0.000 2.426 47 K HA 0.841 5.161 4.320 0.000 0.000 0.251 47 K C -0.337 176.277 176.600 0.023 0.000 0.941 47 K CA -0.316 55.909 56.287 -0.103 0.000 0.808 47 K CB 2.580 34.992 32.500 -0.147 0.000 1.265 47 K HN 0.897 nan 8.250 nan 0.000 0.432 48 A N 1.827 124.698 122.820 0.085 0.000 2.586 48 A HA 0.530 4.850 4.320 0.000 0.000 0.290 48 A C -2.476 175.233 177.584 0.209 0.000 1.086 48 A CA -1.198 50.905 52.037 0.109 0.000 0.665 48 A CB 0.643 19.684 19.000 0.068 0.000 1.279 48 A HN 0.470 nan 8.150 nan 0.000 0.423 49 P HA -0.026 nan 4.420 nan 0.000 0.221 49 P C 0.030 177.514 177.300 0.306 0.000 1.145 49 P CA 1.671 64.910 63.100 0.233 0.000 0.795 49 P CB 0.387 32.167 31.700 0.132 0.000 0.775 50 E N -2.169 118.112 120.200 0.135 0.000 2.290 50 E HA 0.182 4.532 4.350 0.000 0.000 0.274 50 E C 0.829 177.274 176.600 -0.258 0.000 0.889 50 E CA -0.598 55.720 56.400 -0.136 0.000 0.760 50 E CB 0.923 30.552 29.700 -0.118 0.000 1.206 50 E HN -0.371 nan 8.360 nan 0.000 0.419 51 V N 5.967 125.478 119.914 -0.671 0.000 2.243 51 V HA -0.314 3.806 4.120 0.000 0.000 0.258 51 V C -1.078 174.914 176.094 -0.170 0.000 1.073 51 V CA 2.796 64.850 62.300 -0.410 0.000 1.069 51 V CB -1.449 30.089 31.823 -0.475 0.000 0.681 51 V HN 0.690 nan 8.190 nan 0.000 0.457 52 P HA -0.201 nan 4.420 nan 0.000 0.211 52 P C 1.918 179.183 177.300 -0.057 0.000 1.181 52 P CA 2.132 65.177 63.100 -0.091 0.000 0.929 52 P CB -0.303 31.342 31.700 -0.091 0.000 0.789 53 L N -3.682 117.509 121.223 -0.054 0.000 2.353 53 L HA -0.010 4.330 4.340 0.000 0.000 0.220 53 L C 2.197 179.058 176.870 -0.015 0.000 1.133 53 L CA 1.623 56.443 54.840 -0.034 0.000 0.798 53 L CB -1.566 40.474 42.059 -0.031 0.000 0.922 53 L HN -0.124 nan 8.230 nan 0.000 0.445 54 A N 1.184 123.999 122.820 -0.009 0.000 1.841 54 A HA -0.072 4.248 4.320 0.000 0.000 0.214 54 A C 2.343 179.938 177.584 0.019 0.000 1.195 54 A CA 1.875 53.923 52.037 0.020 0.000 0.611 54 A CB -0.962 18.071 19.000 0.056 0.000 0.835 54 A HN 0.198 nan 8.150 nan 0.000 0.443 55 V N 0.492 120.412 119.914 0.011 0.000 2.231 55 V HA -0.394 3.726 4.120 0.000 0.000 0.248 55 V C 2.780 178.891 176.094 0.029 0.000 1.054 55 V CA 2.540 64.854 62.300 0.024 0.000 1.015 55 V CB -1.094 30.734 31.823 0.007 0.000 0.638 55 V HN 0.779 nan 8.190 nan 0.000 0.444 56 Q N 0.202 120.007 119.800 0.010 0.000 2.096 56 Q HA -0.335 4.005 4.340 0.000 0.000 0.208 56 Q C 2.409 178.421 176.000 0.019 0.000 0.993 56 Q CA 2.513 58.322 55.803 0.010 0.000 0.862 56 Q CB -0.216 28.512 28.738 -0.016 0.000 0.915 56 Q HN 0.641 nan 8.270 nan 0.000 0.416 57 K N -0.530 119.872 120.400 0.003 0.000 2.147 57 K HA -0.150 4.170 4.320 0.000 0.000 0.205 57 K C 1.934 178.579 176.600 0.074 0.000 1.049 57 K CA 0.995 57.271 56.287 -0.019 0.000 0.936 57 K CB -0.160 32.345 32.500 0.008 0.000 0.722 57 K HN 0.316 nan 8.250 nan 0.000 0.446 58 A N 0.801 123.693 122.820 0.120 0.000 1.845 58 A HA -0.098 4.222 4.320 0.000 0.000 0.215 58 A C 2.354 180.027 177.584 0.148 0.000 1.195 58 A CA 1.984 54.126 52.037 0.175 0.000 0.616 58 A CB -1.469 17.600 19.000 0.116 0.000 0.832 58 A HN 0.507 nan 8.150 nan 0.000 0.443 59 G N -1.377 107.479 108.800 0.094 0.000 2.529 59 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 59 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 59 G C 1.561 176.506 174.900 0.074 0.000 1.177 59 G CA 1.543 46.689 45.100 0.077 0.000 0.773 59 G HN 0.619 nan 8.290 nan 0.000 0.573 60 Y N 0.525 120.793 120.300 -0.052 0.000 2.102 60 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 60 Y C 2.632 178.490 175.900 -0.069 0.000 1.178 60 Y CA 1.900 59.933 58.100 -0.111 0.000 1.146 60 Y CB -0.452 37.852 38.460 -0.259 0.000 0.968 60 Y HN 0.269 nan 8.280 nan 0.000 0.504 61 Y N -0.364 119.920 120.300 -0.027 0.000 2.242 61 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 61 Y C 2.674 178.511 175.900 -0.104 0.000 1.137 61 Y CA 0.821 58.868 58.100 -0.088 0.000 1.181 61 Y CB -1.333 37.157 38.460 0.051 0.000 0.989 61 Y HN 0.248 nan 8.280 nan 0.000 0.527 62 A N 0.618 123.493 122.820 0.092 0.000 1.873 62 A HA -0.278 4.042 4.320 0.000 0.000 0.218 62 A C 2.307 179.862 177.584 -0.049 0.000 1.193 62 A CA 2.254 54.295 52.037 0.006 0.000 0.629 62 A CB -0.729 18.264 19.000 -0.012 0.000 0.826 62 A HN 0.445 nan 8.150 nan 0.000 0.447 63 R N -1.182 119.286 120.500 -0.053 0.000 2.127 63 R HA -0.072 4.268 4.340 0.000 0.000 0.238 63 R C 2.190 178.460 176.300 -0.050 0.000 1.134 63 R CA 1.504 57.592 56.100 -0.021 0.000 0.975 63 R CB -0.240 30.089 30.300 0.049 0.000 0.865 63 R HN 0.410 nan 8.270 nan 0.000 0.447 64 R N 0.453 120.878 120.500 -0.126 0.000 2.323 64 R HA 0.004 4.344 4.340 0.000 0.000 0.198 64 R C -0.061 176.223 176.300 -0.027 0.000 0.988 64 R CA 0.441 56.481 56.100 -0.100 0.000 1.041 64 R CB 0.039 30.240 30.300 -0.165 0.000 0.926 64 R HN 0.035 nan 8.270 nan 0.000 0.476 65 N N 0.072 118.757 118.700 -0.025 0.000 2.790 65 N HA 0.108 4.848 4.740 0.000 0.000 0.256 65 N C -1.216 174.266 175.510 -0.046 0.000 1.409 65 N CA -0.236 52.803 53.050 -0.018 0.000 0.799 65 N CB 0.451 38.937 38.487 -0.002 0.000 1.170 65 N HN -0.165 nan 8.380 nan 0.000 0.507 66 M N 1.386 120.963 119.600 -0.038 0.000 2.318 66 M HA 0.457 4.937 4.480 0.000 0.000 0.347 66 M C -0.555 175.718 176.300 -0.046 0.000 1.175 66 M CA -0.959 54.306 55.300 -0.057 0.000 1.075 66 M CB 1.536 34.119 32.600 -0.027 0.000 1.614 66 M HN -0.033 nan 8.290 nan 0.000 0.456 67 V N 1.990 121.865 119.914 -0.065 0.000 2.540 67 V HA 0.285 4.405 4.120 0.000 0.000 0.302 67 V C -0.264 175.802 176.094 -0.046 0.000 1.035 67 V CA -0.754 61.516 62.300 -0.050 0.000 0.873 67 V CB 1.954 33.741 31.823 -0.060 0.000 0.992 67 V HN 0.752 nan 8.190 nan 0.000 0.428 68 E N 3.445 123.629 120.200 -0.027 0.000 1.996 68 E HA 0.309 4.659 4.350 0.000 0.000 0.280 68 E C -0.660 175.924 176.600 -0.028 0.000 1.092 68 E CA -0.148 56.240 56.400 -0.020 0.000 0.862 68 E CB 0.955 30.651 29.700 -0.005 0.000 1.066 68 E HN 0.462 nan 8.360 nan 0.000 0.396 69 V N 8.256 128.148 119.914 -0.036 0.000 2.370 69 V HA 0.169 4.289 4.120 0.000 0.000 0.257 69 V C -1.730 174.340 176.094 -0.040 0.000 1.064 69 V CA -1.312 60.962 62.300 -0.044 0.000 0.975 69 V CB 0.552 32.345 31.823 -0.050 0.000 1.067 69 V HN 0.656 nan 8.190 nan 0.000 0.485 70 P HA 0.072 nan 4.420 nan 0.000 0.245 70 P C 0.072 177.343 177.300 -0.048 0.000 1.670 70 P CA 0.005 63.079 63.100 -0.043 0.000 1.146 70 P CB 0.048 31.718 31.700 -0.050 0.000 1.954 71 L N 1.634 122.835 121.223 -0.037 0.000 2.499 71 L HA 0.033 4.373 4.340 0.000 0.000 0.281 71 L C 1.229 178.082 176.870 -0.028 0.000 1.234 71 L CA 0.691 55.511 54.840 -0.034 0.000 0.839 71 L CB -0.095 41.950 42.059 -0.024 0.000 1.104 71 L HN 0.268 nan 8.230 nan 0.000 0.500 72 Q N 3.352 123.135 119.800 -0.027 0.000 3.412 72 Q HA 0.141 4.481 4.340 0.000 0.000 0.219 72 Q C -0.619 175.372 176.000 -0.015 0.000 0.913 72 Q CA -0.236 55.555 55.803 -0.020 0.000 0.722 72 Q CB 0.847 29.572 28.738 -0.023 0.000 1.385 72 Q HN 0.729 nan 8.270 nan 0.000 0.461 73 N N 0.959 119.652 118.700 -0.012 0.000 2.771 73 N HA -0.242 4.498 4.740 0.000 0.000 0.249 73 N C 0.510 176.014 175.510 -0.010 0.000 1.069 73 N CA 0.455 53.499 53.050 -0.009 0.000 0.688 73 N CB -0.648 37.836 38.487 -0.006 0.000 0.928 73 N HN 0.990 nan 8.380 nan 0.000 0.551 74 G N -1.388 107.405 108.800 -0.012 0.000 2.179 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 74 G C 0.180 175.069 174.900 -0.017 0.000 0.977 74 G CA 0.955 46.047 45.100 -0.013 0.000 0.641 74 G HN 0.687 nan 8.290 nan 0.000 0.533 75 T N -0.652 113.889 114.554 -0.021 0.000 2.831 75 T HA 0.687 5.037 4.350 0.000 0.000 0.287 75 T C -0.642 174.033 174.700 -0.041 0.000 1.070 75 T CA -0.510 61.574 62.100 -0.026 0.000 1.010 75 T CB 1.188 70.044 68.868 -0.019 0.000 1.264 75 T HN 0.261 nan 8.240 nan 0.000 0.532 76 I N 3.487 124.026 120.570 -0.051 0.000 2.472 76 I HA 0.325 4.495 4.170 0.000 0.000 0.290 76 I C -1.094 174.962 176.117 -0.102 0.000 1.016 76 I CA -2.174 59.072 61.300 -0.091 0.000 1.348 76 I CB 1.428 39.369 38.000 -0.098 0.000 1.417 76 I HN 0.452 nan 8.210 nan 0.000 0.521 77 P HA -0.156 nan 4.420 nan 0.000 0.215 77 P C -0.103 177.163 177.300 -0.057 0.000 1.157 77 P CA 1.847 64.876 63.100 -0.119 0.000 0.868 77 P CB 0.083 31.692 31.700 -0.151 0.000 0.788 78 H N -1.894 117.175 119.070 -0.002 0.000 4.010 78 H HA 0.688 5.244 4.556 0.000 0.000 0.378 78 H C -0.899 174.428 175.328 -0.001 0.000 1.639 78 H CA -1.009 55.038 56.048 -0.001 0.000 1.137 78 H CB -0.210 29.552 29.762 -0.000 0.000 1.373 78 H HN -0.257 nan 8.280 nan 0.000 0.737 79 E N 0.353 120.818 120.200 0.440 0.000 2.191 79 E HA 0.472 4.822 4.350 0.000 0.000 0.263 79 E C -0.972 175.786 176.600 0.264 0.000 0.881 79 E CA -0.662 55.888 56.400 0.250 0.000 0.757 79 E CB 1.696 31.458 29.700 0.104 0.000 1.147 79 E HN 0.521 nan 8.360 nan 0.000 0.414 80 I N -0.857 119.842 120.570 0.214 0.000 2.863 80 I HA 0.602 4.772 4.170 0.000 0.000 0.311 80 I C -0.271 175.891 176.117 0.075 0.000 1.026 80 I CA -1.164 60.223 61.300 0.146 0.000 1.077 80 I CB 1.420 39.520 38.000 0.167 0.000 1.262 80 I HN 0.413 nan 8.210 nan 0.000 0.461 81 E N 1.943 122.174 120.200 0.053 0.000 2.265 81 E HA 0.667 5.017 4.350 0.000 0.000 0.262 81 E C -1.965 174.661 176.600 0.044 0.000 0.889 81 E CA -0.508 55.916 56.400 0.040 0.000 0.789 81 E CB 2.096 31.813 29.700 0.028 0.000 1.221 81 E HN 0.556 nan 8.360 nan 0.000 0.414 82 V N 3.965 123.908 119.914 0.049 0.000 2.628 82 V HA 0.363 4.483 4.120 0.000 0.000 0.306 82 V C -0.624 175.519 176.094 0.082 0.000 1.045 82 V CA -0.594 61.744 62.300 0.064 0.000 0.905 82 V CB 2.038 33.897 31.823 0.061 0.000 0.997 82 V HN 0.679 nan 8.190 nan 0.000 0.436 83 E N 3.637 123.895 120.200 0.097 0.000 2.145 83 E HA 0.399 4.749 4.350 0.000 0.000 0.270 83 E C -1.653 175.057 176.600 0.184 0.000 0.906 83 E CA -0.461 56.001 56.400 0.104 0.000 0.761 83 E CB 2.165 31.897 29.700 0.053 0.000 1.116 83 E HN 0.468 nan 8.360 nan 0.000 0.408 84 F N 3.098 123.048 119.950 0.000 0.000 2.430 84 F HA 0.436 4.963 4.527 0.000 0.000 0.362 84 F C 0.706 176.491 175.800 -0.024 0.000 1.103 84 F CA 0.154 58.148 58.000 -0.010 0.000 1.045 84 F CB 0.605 39.613 39.000 0.013 0.000 1.276 84 F HN 0.711 nan 8.300 nan 0.000 0.444 85 G N 3.998 112.557 108.800 -0.401 0.000 2.543 85 G HA2 -0.227 3.733 3.960 0.000 0.000 0.286 85 G HA3 -0.227 3.733 3.960 0.000 0.000 0.286 85 G C 0.652 175.471 174.900 -0.135 0.000 1.153 85 G CA 0.271 45.175 45.100 -0.327 0.000 0.968 85 G HN 1.474 nan 8.290 nan 0.000 0.544 86 A N -0.271 122.496 122.820 -0.089 0.000 2.423 86 A HA 0.706 5.026 4.320 0.000 0.000 0.246 86 A C 0.986 178.568 177.584 -0.004 0.000 1.278 86 A CA 1.487 53.499 52.037 -0.041 0.000 0.903 86 A CB 0.094 19.070 19.000 -0.040 0.000 0.997 86 A HN 1.261 nan 8.150 nan 0.000 0.510 87 S N 0.512 116.226 115.700 0.024 0.000 2.508 87 S HA 0.471 4.941 4.470 0.000 0.000 0.284 87 S C -0.238 174.410 174.600 0.079 0.000 1.192 87 S CA -0.468 57.769 58.200 0.062 0.000 1.070 87 S CB 1.352 64.616 63.200 0.106 0.000 1.004 87 S HN 0.444 nan 8.310 nan 0.000 0.493 88 K N 2.636 123.070 120.400 0.057 0.000 2.324 88 K HA 0.538 4.858 4.320 0.000 0.000 0.253 88 K C -1.530 175.098 176.600 0.047 0.000 0.932 88 K CA -0.649 55.670 56.287 0.054 0.000 0.799 88 K CB 1.068 33.589 32.500 0.034 0.000 1.154 88 K HN 0.399 nan 8.250 nan 0.000 0.425 89 I N 4.137 124.736 120.570 0.047 0.000 2.569 89 I HA 0.382 4.552 4.170 0.000 0.000 0.296 89 I C -1.262 174.872 176.117 0.029 0.000 1.028 89 I CA -0.987 60.333 61.300 0.033 0.000 1.082 89 I CB 2.064 40.080 38.000 0.027 0.000 1.264 89 I HN 0.312 nan 8.210 nan 0.000 0.429 90 V N 7.821 127.748 119.914 0.022 0.000 2.444 90 V HA 0.485 4.605 4.120 0.000 0.000 0.294 90 V C -0.256 175.849 176.094 0.019 0.000 1.022 90 V CA -0.579 61.734 62.300 0.023 0.000 0.850 90 V CB 1.979 33.814 31.823 0.019 0.000 0.992 90 V HN 0.461 nan 8.190 nan 0.000 0.426 91 L N 4.943 126.181 121.223 0.025 0.000 2.341 91 L HA 0.689 5.029 4.340 0.000 0.000 0.278 91 L C -0.345 176.542 176.870 0.028 0.000 1.005 91 L CA -0.566 54.285 54.840 0.018 0.000 0.818 91 L CB 1.997 44.062 42.059 0.011 0.000 1.259 91 L HN 0.527 nan 8.230 nan 0.000 0.418 92 K N 4.719 125.130 120.400 0.018 0.000 2.482 92 K HA 0.506 4.826 4.320 0.000 0.000 0.251 92 K C -2.701 173.906 176.600 0.011 0.000 0.936 92 K CA -1.703 54.597 56.287 0.022 0.000 0.791 92 K CB 2.732 35.243 32.500 0.019 0.000 1.213 92 K HN 0.167 nan 8.250 nan 0.000 0.428 93 P HA 0.139 nan 4.420 nan 0.000 0.271 93 P C -1.358 175.944 177.300 0.004 0.000 1.216 93 P CA -0.237 62.865 63.100 0.003 0.000 0.776 93 P CB 1.396 33.100 31.700 0.007 0.000 0.881 94 A N 1.976 124.795 122.820 -0.001 0.000 2.556 94 A HA 0.712 5.032 4.320 0.000 0.000 0.294 94 A C -0.419 177.165 177.584 -0.001 0.000 1.091 94 A CA -0.710 51.328 52.037 0.000 0.000 0.704 94 A CB 1.380 20.379 19.000 -0.000 0.000 1.300 94 A HN 0.566 nan 8.150 nan 0.000 0.406 95 A N 1.312 124.132 122.820 0.000 0.000 2.346 95 A HA 0.670 4.990 4.320 0.000 0.000 0.252 95 A C -2.452 175.131 177.584 -0.002 0.000 1.089 95 A CA -1.099 50.938 52.037 -0.001 0.000 0.797 95 A CB -0.694 18.307 19.000 0.001 0.000 1.047 95 A HN 0.538 nan 8.150 nan 0.000 0.494 96 P HA 0.334 nan 4.420 nan 0.000 0.270 96 P C 1.009 178.308 177.300 -0.002 0.000 1.223 96 P CA 1.531 64.629 63.100 -0.002 0.000 0.785 96 P CB 0.627 32.326 31.700 -0.002 0.000 0.923 97 G N 0.044 108.843 108.800 -0.002 0.000 2.268 97 G HA2 -0.300 3.660 3.960 0.000 0.000 0.240 97 G HA3 -0.300 3.660 3.960 0.000 0.000 0.240 97 G C 1.246 176.145 174.900 -0.001 0.000 1.010 97 G CA 0.714 45.813 45.100 -0.001 0.000 0.618 97 G HN 0.485 nan 8.290 nan 0.000 0.516 98 T N 0.719 115.272 114.554 -0.002 0.000 2.701 98 T HA 0.370 4.720 4.350 0.000 0.000 0.263 98 T C 1.958 176.656 174.700 -0.002 0.000 1.040 98 T CA 2.464 64.564 62.100 -0.002 0.000 1.147 98 T CB -0.595 68.272 68.868 -0.002 0.000 0.865 98 T HN 2.327 nan 8.240 nan 0.000 0.426 99 G N -0.007 108.791 108.800 -0.003 0.000 2.610 99 G HA2 -0.124 3.836 3.960 0.000 0.000 0.304 99 G HA3 -0.124 3.836 3.960 0.000 0.000 0.304 99 G C -0.669 174.227 174.900 -0.006 0.000 1.309 99 G CA -0.591 44.506 45.100 -0.004 0.000 0.906 99 G HN 0.475 nan 8.290 nan 0.000 0.521 100 V N 0.694 120.604 119.914 -0.007 0.000 2.247 100 V HA 0.386 4.506 4.120 0.000 0.000 0.262 100 V C 0.347 176.437 176.094 -0.007 0.000 1.096 100 V CA -0.426 61.869 62.300 -0.008 0.000 0.895 100 V CB 0.776 32.592 31.823 -0.011 0.000 1.141 100 V HN 0.560 nan 8.190 nan 0.000 0.478 101 I N 4.887 125.454 120.570 -0.005 0.000 2.293 101 I HA 0.542 4.712 4.170 0.000 0.000 0.299 101 I C 0.682 176.797 176.117 -0.003 0.000 1.153 101 I CA 0.650 61.948 61.300 -0.003 0.000 1.302 101 I CB -0.030 37.969 38.000 -0.001 0.000 1.460 101 I HN 0.682 nan 8.210 nan 0.000 0.552 102 A N 4.070 126.887 122.820 -0.004 0.000 2.610 102 A HA 0.835 5.155 4.320 0.000 0.000 0.291 102 A C -0.051 177.531 177.584 -0.004 0.000 1.086 102 A CA -0.414 51.620 52.037 -0.005 0.000 0.677 102 A CB 0.413 19.407 19.000 -0.009 0.000 1.278 102 A HN 0.550 nan 8.150 nan 0.000 0.414 103 G N -0.496 108.302 108.800 -0.003 0.000 2.544 103 G HA2 0.553 4.513 3.960 0.000 0.000 0.242 103 G HA3 0.553 4.513 3.960 0.000 0.000 0.242 103 G C 1.158 176.055 174.900 -0.006 0.000 1.247 103 G CA 0.464 45.562 45.100 -0.002 0.000 0.840 103 G HN 1.869 nan 8.290 nan 0.000 0.578 104 A N 1.591 124.409 122.820 -0.004 0.000 1.958 104 A HA -0.121 4.199 4.320 0.000 0.000 0.221 104 A C 2.529 180.106 177.584 -0.011 0.000 1.178 104 A CA 2.211 54.244 52.037 -0.005 0.000 0.642 104 A CB -0.566 18.433 19.000 -0.001 0.000 0.816 104 A HN 0.592 nan 8.150 nan 0.000 0.453 105 V N 0.959 120.865 119.914 -0.012 0.000 2.229 105 V HA -0.131 3.989 4.120 0.000 0.000 0.243 105 V C 0.016 176.090 176.094 -0.033 0.000 1.042 105 V CA 2.271 64.557 62.300 -0.023 0.000 1.000 105 V CB -1.475 30.334 31.823 -0.023 0.000 0.637 105 V HN 0.499 nan 8.190 nan 0.000 0.446 106 P HA -0.188 nan 4.420 nan 0.000 0.225 106 P C 1.532 178.813 177.300 -0.032 0.000 1.148 106 P CA 1.395 64.475 63.100 -0.034 0.000 0.779 106 P CB -0.060 31.627 31.700 -0.023 0.000 0.780 107 R N 0.874 121.359 120.500 -0.025 0.000 2.064 107 R HA -0.084 4.256 4.340 0.000 0.000 0.228 107 R C 2.351 178.634 176.300 -0.029 0.000 1.144 107 R CA 1.747 57.834 56.100 -0.023 0.000 0.932 107 R CB -1.145 29.145 30.300 -0.015 0.000 0.833 107 R HN 0.004 nan 8.270 nan 0.000 0.429 108 A N 1.406 124.208 122.820 -0.029 0.000 1.927 108 A HA -0.207 4.113 4.320 0.000 0.000 0.220 108 A C 2.251 179.807 177.584 -0.048 0.000 1.185 108 A CA 1.984 54.001 52.037 -0.033 0.000 0.639 108 A CB -0.701 18.281 19.000 -0.030 0.000 0.820 108 A HN 0.480 nan 8.150 nan 0.000 0.451 109 I N -0.758 119.777 120.570 -0.058 0.000 2.252 109 I HA -0.229 3.941 4.170 0.000 0.000 0.245 109 I C 2.408 178.484 176.117 -0.067 0.000 1.102 109 I CA 0.943 62.198 61.300 -0.075 0.000 1.385 109 I CB -0.324 37.624 38.000 -0.086 0.000 1.064 109 I HN 0.308 nan 8.210 nan 0.000 0.414 110 L N 0.294 121.486 121.223 -0.052 0.000 1.988 110 L HA -0.176 4.164 4.340 0.000 0.000 0.207 110 L C 2.619 179.464 176.870 -0.041 0.000 1.071 110 L CA 1.489 56.301 54.840 -0.045 0.000 0.744 110 L CB -0.728 41.310 42.059 -0.035 0.000 0.893 110 L HN 0.214 nan 8.230 nan 0.000 0.433 111 E N 0.396 120.576 120.200 -0.034 0.000 2.065 111 E HA -0.275 4.075 4.350 0.000 0.000 0.201 111 E C 2.241 178.822 176.600 -0.032 0.000 1.016 111 E CA 1.398 57.781 56.400 -0.027 0.000 0.818 111 E CB -0.325 29.362 29.700 -0.021 0.000 0.749 111 E HN 0.458 nan 8.360 nan 0.000 0.453 112 L N 0.253 121.451 121.223 -0.043 0.000 2.362 112 L HA -0.081 4.259 4.340 0.000 0.000 0.219 112 L C 2.176 179.006 176.870 -0.066 0.000 1.134 112 L CA 0.439 55.248 54.840 -0.053 0.000 0.807 112 L CB -0.253 41.763 42.059 -0.072 0.000 0.927 112 L HN 0.105 nan 8.230 nan 0.000 0.447 113 A N -0.325 122.456 122.820 -0.065 0.000 2.278 113 A HA 0.325 4.645 4.320 0.000 0.000 0.212 113 A C 1.628 179.187 177.584 -0.043 0.000 1.213 113 A CA 0.613 52.610 52.037 -0.067 0.000 0.840 113 A CB -0.432 18.527 19.000 -0.069 0.000 0.866 113 A HN 0.484 nan 8.150 nan 0.000 0.489 114 G N -1.275 107.507 108.800 -0.031 0.000 2.160 114 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 114 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 114 G C 0.041 174.929 174.900 -0.021 0.000 1.022 114 G CA 0.198 45.287 45.100 -0.019 0.000 0.741 114 G HN 0.729 nan 8.290 nan 0.000 0.508 115 V N -0.360 119.538 119.914 -0.025 0.000 2.539 115 V HA 0.759 4.879 4.120 0.000 0.000 0.292 115 V C 1.112 177.195 176.094 -0.019 0.000 1.045 115 V CA 0.725 63.010 62.300 -0.025 0.000 0.945 115 V CB 1.707 33.512 31.823 -0.030 0.000 0.993 115 V HN 0.360 nan 8.190 nan 0.000 0.464 116 T N 1.107 115.652 114.554 -0.016 0.000 2.980 116 T HA 0.193 4.543 4.350 0.000 0.000 0.252 116 T C -0.063 174.631 174.700 -0.010 0.000 0.962 116 T CA 0.155 62.248 62.100 -0.011 0.000 0.932 116 T CB 0.182 69.044 68.868 -0.009 0.000 1.188 116 T HN 0.732 nan 8.240 nan 0.000 0.500 117 D N 1.171 121.565 120.400 -0.011 0.000 2.686 117 D HA 0.514 5.154 4.640 0.000 0.000 0.249 117 D C -1.196 175.098 176.300 -0.011 0.000 1.260 117 D CA -0.185 53.810 54.000 -0.009 0.000 0.910 117 D CB 2.372 43.168 40.800 -0.007 0.000 1.323 117 D HN 0.333 nan 8.370 nan 0.000 0.561 118 I N 1.425 121.990 120.570 -0.009 0.000 2.828 118 I HA 0.273 4.443 4.170 0.000 0.000 0.295 118 I C -1.872 174.242 176.117 -0.005 0.000 1.459 118 I CA -0.597 60.698 61.300 -0.009 0.000 1.015 118 I CB 2.200 40.192 38.000 -0.014 0.000 1.345 118 I HN 0.184 nan 8.210 nan 0.000 0.449 119 L N 5.792 127.014 121.223 -0.001 0.000 2.307 119 L HA 0.663 5.003 4.340 0.000 0.000 0.284 119 L C -0.232 176.640 176.870 0.003 0.000 1.023 119 L CA -0.377 54.464 54.840 0.002 0.000 0.810 119 L CB 1.915 43.977 42.059 0.005 0.000 1.231 119 L HN 0.680 nan 8.230 nan 0.000 0.423 120 T N -0.258 114.298 114.554 0.002 0.000 2.887 120 T HA 0.783 5.133 4.350 0.000 0.000 0.292 120 T C -0.892 173.811 174.700 0.005 0.000 1.087 120 T CA -0.893 61.209 62.100 0.004 0.000 1.009 120 T CB 2.722 71.590 68.868 -0.001 0.000 1.203 120 T HN 0.343 nan 8.240 nan 0.000 0.518 121 K N 0.606 121.011 120.400 0.008 0.000 2.575 121 K HA 0.326 4.646 4.320 0.000 0.000 0.255 121 K C -1.503 175.104 176.600 0.011 0.000 0.953 121 K CA -0.246 56.046 56.287 0.009 0.000 0.840 121 K CB 1.763 34.269 32.500 0.009 0.000 1.303 121 K HN 0.783 nan 8.250 nan 0.000 0.438 122 E N 4.499 124.706 120.200 0.011 0.000 2.194 122 E HA 0.350 4.700 4.350 0.000 0.000 0.284 122 E C -0.328 176.281 176.600 0.015 0.000 1.035 122 E CA -0.415 55.994 56.400 0.014 0.000 0.836 122 E CB 0.920 30.628 29.700 0.013 0.000 1.070 122 E HN 0.395 nan 8.360 nan 0.000 0.401 123 L N 1.453 122.688 121.223 0.019 0.000 2.279 123 L HA 0.602 4.942 4.340 0.000 0.000 0.262 123 L C 0.981 177.861 176.870 0.018 0.000 1.019 123 L CA -0.696 54.154 54.840 0.016 0.000 0.823 123 L CB 1.529 43.598 42.059 0.015 0.000 1.358 123 L HN 0.834 nan 8.230 nan 0.000 0.432 124 G N 0.727 109.534 108.800 0.012 0.000 2.574 124 G HA2 -0.314 3.646 3.960 0.000 0.000 0.286 124 G HA3 -0.314 3.646 3.960 0.000 0.000 0.286 124 G C 0.020 174.927 174.900 0.010 0.000 1.212 124 G CA 0.170 45.276 45.100 0.010 0.000 0.979 124 G HN 0.765 nan 8.290 nan 0.000 0.557 125 S N 0.714 116.421 115.700 0.011 0.000 2.510 125 S HA 0.431 4.901 4.470 0.000 0.000 0.279 125 S C 1.374 175.986 174.600 0.020 0.000 1.284 125 S CA 0.059 58.265 58.200 0.011 0.000 1.059 125 S CB 0.559 63.762 63.200 0.005 0.000 0.901 125 S HN 0.571 nan 8.310 nan 0.000 0.491 126 R N 3.436 123.945 120.500 0.016 0.000 2.346 126 R HA 0.090 4.430 4.340 0.000 0.000 0.225 126 R C 0.477 176.789 176.300 0.020 0.000 0.987 126 R CA -0.147 55.964 56.100 0.018 0.000 1.106 126 R CB -1.197 29.111 30.300 0.013 0.000 1.090 126 R HN 0.652 nan 8.270 nan 0.000 0.502 127 N N 2.777 121.490 118.700 0.022 0.000 2.417 127 N HA -0.048 4.692 4.740 0.000 0.000 0.272 127 N C -1.795 173.731 175.510 0.027 0.000 1.304 127 N CA -0.974 52.088 53.050 0.021 0.000 0.906 127 N CB 1.226 39.724 38.487 0.019 0.000 1.135 127 N HN -0.074 nan 8.380 nan 0.000 0.483 128 P HA -0.226 nan 4.420 nan 0.000 0.210 128 P C 1.476 178.772 177.300 -0.007 0.000 1.151 128 P CA 1.393 64.492 63.100 -0.001 0.000 0.949 128 P CB 0.143 31.839 31.700 -0.007 0.000 0.786 129 I N -0.797 119.753 120.570 -0.033 0.000 2.143 129 I HA -0.312 3.858 4.170 0.000 0.000 0.245 129 I C 2.005 178.233 176.117 0.186 0.000 1.068 129 I CA 1.847 63.127 61.300 -0.033 0.000 1.326 129 I CB -1.277 36.644 38.000 -0.131 0.000 1.028 129 I HN 0.020 nan 8.210 nan 0.000 0.412 130 N N 0.106 118.924 118.700 0.197 0.000 2.142 130 N HA -0.084 4.656 4.740 0.000 0.000 0.186 130 N C 1.948 177.617 175.510 0.265 0.000 1.023 130 N CA 1.121 54.383 53.050 0.353 0.000 0.852 130 N CB -0.215 38.416 38.487 0.240 0.000 0.998 130 N HN 0.224 nan 8.380 nan 0.000 0.424 131 I N 1.710 122.356 120.570 0.126 0.000 2.226 131 I HA -0.184 3.986 4.170 0.000 0.000 0.245 131 I C 2.338 178.466 176.117 0.017 0.000 1.100 131 I CA 0.643 61.984 61.300 0.070 0.000 1.374 131 I CB -1.408 36.611 38.000 0.033 0.000 1.057 131 I HN 0.006 nan 8.210 nan 0.000 0.413 132 A N 0.223 123.028 122.820 -0.026 0.000 1.865 132 A HA -0.261 4.059 4.320 0.000 0.000 0.217 132 A C 2.258 179.720 177.584 -0.204 0.000 1.191 132 A CA 1.682 53.636 52.037 -0.138 0.000 0.623 132 A CB -1.264 17.602 19.000 -0.225 0.000 0.826 132 A HN 0.410 nan 8.150 nan 0.000 0.444 133 Y N -0.067 120.082 120.300 -0.251 0.000 2.274 133 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 133 Y C 2.875 178.457 175.900 -0.531 0.000 1.145 133 Y CA 0.851 58.635 58.100 -0.527 0.000 1.203 133 Y CB -0.416 37.408 38.460 -1.059 0.000 0.984 133 Y HN 0.358 nan 8.280 nan 0.000 0.533 134 A N -0.157 122.586 122.820 -0.129 0.000 1.858 134 A HA -0.221 4.099 4.320 0.000 0.000 0.216 134 A C 2.296 179.851 177.584 -0.048 0.000 1.190 134 A CA 2.379 54.404 52.037 -0.020 0.000 0.617 134 A CB -1.331 17.729 19.000 0.100 0.000 0.827 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 T N 0.324 114.846 114.554 -0.052 0.000 2.624 135 T HA -0.235 4.115 4.350 0.000 0.000 0.268 135 T C 2.010 176.665 174.700 -0.076 0.000 1.041 135 T CA 1.915 63.982 62.100 -0.056 0.000 1.159 135 T CB -0.344 68.485 68.868 -0.066 0.000 0.863 135 T HN 0.301 nan 8.240 nan 0.000 0.434 136 M N 1.045 120.576 119.600 -0.116 0.000 2.082 136 M HA -0.109 4.371 4.480 0.000 0.000 0.258 136 M C 2.389 178.640 176.300 -0.081 0.000 1.071 136 M CA 1.585 56.817 55.300 -0.113 0.000 1.103 136 M CB -1.317 31.192 32.600 -0.150 0.000 1.307 136 M HN 0.159 nan 8.290 nan 0.000 0.409 137 E N 0.150 120.295 120.200 -0.092 0.000 2.114 137 E HA -0.160 4.190 4.350 0.000 0.000 0.199 137 E C 2.026 178.617 176.600 -0.015 0.000 1.008 137 E CA 1.614 57.986 56.400 -0.048 0.000 0.810 137 E CB -0.338 29.338 29.700 -0.039 0.000 0.739 137 E HN 0.498 nan 8.360 nan 0.000 0.456 138 A N 1.111 123.923 122.820 -0.014 0.000 1.849 138 A HA -0.207 4.113 4.320 0.000 0.000 0.217 138 A C 2.483 180.065 177.584 -0.002 0.000 1.202 138 A CA 1.684 53.726 52.037 0.008 0.000 0.629 138 A CB -0.982 18.020 19.000 0.004 0.000 0.834 138 A HN 0.247 nan 8.150 nan 0.000 0.447 139 L N -1.170 120.036 121.223 -0.028 0.000 1.956 139 L HA -0.257 4.083 4.340 0.000 0.000 0.216 139 L C 2.808 179.658 176.870 -0.033 0.000 1.073 139 L CA 2.111 56.926 54.840 -0.042 0.000 0.762 139 L CB -0.619 41.407 42.059 -0.056 0.000 0.889 139 L HN 0.518 nan 8.230 nan 0.000 0.433 140 R N 0.115 120.596 120.500 -0.031 0.000 2.204 140 R HA -0.246 4.094 4.340 0.000 0.000 0.253 140 R C 2.038 178.338 176.300 0.000 0.000 1.172 140 R CA 1.717 57.806 56.100 -0.019 0.000 0.994 140 R CB -0.105 30.184 30.300 -0.019 0.000 0.874 140 R HN 0.521 nan 8.270 nan 0.000 0.462 141 Q N -0.091 119.717 119.800 0.014 0.000 2.425 141 Q HA 0.134 4.474 4.340 0.000 0.000 0.204 141 Q C 0.069 176.114 176.000 0.075 0.000 0.933 141 Q CA -0.214 55.616 55.803 0.046 0.000 0.939 141 Q CB 0.316 29.090 28.738 0.061 0.000 1.044 141 Q HN 0.335 nan 8.270 nan 0.000 0.513 142 L N 1.932 123.164 121.223 0.014 0.000 2.514 142 L HA -0.006 4.334 4.340 0.000 0.000 0.280 142 L C 0.297 177.166 176.870 -0.002 0.000 1.223 142 L CA 0.486 55.280 54.840 -0.077 0.000 0.864 142 L CB 0.141 42.096 42.059 -0.173 0.000 1.118 142 L HN 0.038 nan 8.230 nan 0.000 0.494 143 R N 1.216 121.739 120.500 0.039 0.000 2.725 143 R HA 0.523 4.863 4.340 0.000 0.000 0.277 143 R C -0.726 175.608 176.300 0.057 0.000 0.987 143 R CA -0.718 55.432 56.100 0.084 0.000 0.901 143 R CB 2.084 32.475 30.300 0.153 0.000 1.207 143 R HN 0.471 nan 8.270 nan 0.000 0.463 144 T N 1.035 115.611 114.554 0.037 0.000 2.925 144 T HA 0.225 4.575 4.350 0.000 0.000 0.285 144 T C 1.320 176.043 174.700 0.038 0.000 1.021 144 T CA -0.589 61.527 62.100 0.026 0.000 1.042 144 T CB 1.915 70.786 68.868 0.005 0.000 1.037 144 T HN 0.467 nan 8.240 nan 0.000 0.481 145 K N 1.640 122.061 120.400 0.034 0.000 2.077 145 K HA -0.224 4.096 4.320 0.000 0.000 0.213 145 K C 2.201 178.814 176.600 0.022 0.000 1.051 145 K CA 1.941 58.245 56.287 0.030 0.000 0.929 145 K CB -0.458 32.056 32.500 0.022 0.000 0.715 145 K HN 0.636 nan 8.250 nan 0.000 0.451 146 A N 1.943 124.774 122.820 0.017 0.000 1.859 146 A HA -0.264 4.056 4.320 0.000 0.000 0.217 146 A C 1.772 179.365 177.584 0.015 0.000 1.198 146 A CA 2.278 54.323 52.037 0.013 0.000 0.629 146 A CB -0.876 18.130 19.000 0.010 0.000 0.830 146 A HN 0.524 nan 8.150 nan 0.000 0.446 147 D N -0.121 120.290 120.400 0.018 0.000 2.116 147 D HA -0.144 4.496 4.640 0.000 0.000 0.193 147 D C 2.132 178.445 176.300 0.022 0.000 0.998 147 D CA 1.806 55.819 54.000 0.020 0.000 0.836 147 D CB -0.682 40.133 40.800 0.025 0.000 0.951 147 D HN 0.288 nan 8.370 nan 0.000 0.449 148 V N 2.453 122.383 119.914 0.027 0.000 2.233 148 V HA -0.276 3.844 4.120 0.000 0.000 0.247 148 V C 2.590 178.693 176.094 0.016 0.000 1.050 148 V CA 2.317 64.631 62.300 0.023 0.000 1.010 148 V CB -0.954 30.885 31.823 0.026 0.000 0.637 148 V HN 0.344 nan 8.190 nan 0.000 0.444 149 E N 0.290 120.499 120.200 0.015 0.000 2.209 149 E HA -0.265 4.085 4.350 0.000 0.000 0.196 149 E C 2.332 178.938 176.600 0.010 0.000 0.993 149 E CA 1.043 57.449 56.400 0.011 0.000 0.819 149 E CB -0.333 29.373 29.700 0.010 0.000 0.745 149 E HN 0.384 nan 8.360 nan 0.000 0.477 150 R N 0.819 121.325 120.500 0.011 0.000 2.062 150 R HA -0.067 4.273 4.340 0.000 0.000 0.231 150 R C 2.332 178.637 176.300 0.010 0.000 1.136 150 R CA 1.094 57.200 56.100 0.010 0.000 0.948 150 R CB -0.483 29.823 30.300 0.011 0.000 0.845 150 R HN 0.265 nan 8.270 nan 0.000 0.430 151 L N 0.522 121.751 121.223 0.011 0.000 2.093 151 L HA -0.107 4.233 4.340 0.000 0.000 0.208 151 L C 2.289 179.164 176.870 0.008 0.000 1.085 151 L CA 1.596 56.442 54.840 0.010 0.000 0.755 151 L CB -0.232 41.834 42.059 0.011 0.000 0.904 151 L HN 0.062 nan 8.230 nan 0.000 0.435 152 R N -0.885 119.619 120.500 0.007 0.000 2.310 152 R HA -0.032 4.308 4.340 0.000 0.000 0.202 152 R C 1.867 178.170 176.300 0.005 0.000 0.933 152 R CA 0.071 56.174 56.100 0.005 0.000 1.054 152 R CB -0.055 30.248 30.300 0.005 0.000 0.985 152 R HN 0.303 nan 8.270 nan 0.000 0.489 153 K N 0.940 121.344 120.400 0.006 0.000 2.007 153 K HA -0.059 4.261 4.320 0.000 0.000 0.206 153 K C 0.620 177.223 176.600 0.004 0.000 1.047 153 K CA 1.309 57.599 56.287 0.005 0.000 0.937 153 K CB 0.030 32.533 32.500 0.005 0.000 0.718 153 K HN 0.266 nan 8.250 nan 0.000 0.438 154 G N 0.355 109.157 108.800 0.005 0.000 2.546 154 G HA2 -0.034 3.926 3.960 0.000 0.000 0.285 154 G HA3 -0.034 3.926 3.960 0.000 0.000 0.285 154 G C -0.298 174.604 174.900 0.004 0.000 1.105 154 G CA 0.687 45.790 45.100 0.004 0.000 1.189 154 G HN 0.721 nan 8.290 nan 0.000 0.534 155 E N 0.000 120.202 120.200 0.004 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440