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 2yv0_1_X DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYAAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EPCEVILSTD SQYLRQGITQ WIHNWKKRGW KTADGKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCHELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 3.492 124.718 121.223 0.005 0.000 2.667 2 L HA -0.062 4.279 4.340 0.000 0.000 0.296 2 L C 0.907 177.780 176.870 0.006 0.000 1.252 2 L CA 0.234 55.077 54.840 0.006 0.000 0.891 2 L CB 0.189 42.257 42.059 0.015 0.000 1.141 2 L HN 0.716 nan 8.230 nan 0.000 0.501 3 K N 2.612 123.012 120.400 -0.000 0.000 2.374 3 K HA 0.196 4.516 4.320 0.000 0.000 0.196 3 K C 0.011 176.608 176.600 -0.005 0.000 1.023 3 K CA 0.346 56.633 56.287 -0.001 0.000 1.103 3 K CB 0.461 32.959 32.500 -0.003 0.000 0.848 3 K HN 0.606 nan 8.250 nan 0.000 0.528 4 Q N 0.208 120.000 119.800 -0.014 0.000 2.387 4 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 4 Q C -0.774 175.210 176.000 -0.026 0.000 1.089 4 Q CA -0.856 54.927 55.803 -0.032 0.000 0.824 4 Q CB 2.870 31.571 28.738 -0.061 0.000 1.367 4 Q HN -0.208 nan 8.270 nan 0.000 0.443 5 V N 2.025 121.912 119.914 -0.045 0.000 2.530 5 V HA 0.112 4.232 4.120 0.000 0.000 0.282 5 V C -0.165 175.854 176.094 -0.126 0.000 1.048 5 V CA 0.029 62.300 62.300 -0.048 0.000 0.997 5 V CB 0.933 32.695 31.823 -0.101 0.000 0.987 5 V HN 0.676 nan 8.190 nan 0.000 0.477 6 E N 5.153 125.294 120.200 -0.099 0.000 2.171 6 E HA 0.634 4.984 4.350 0.000 0.000 0.271 6 E C -1.061 175.404 176.600 -0.225 0.000 0.916 6 E CA -0.511 55.761 56.400 -0.213 0.000 0.774 6 E CB 2.448 32.085 29.700 -0.106 0.000 1.128 6 E HN 0.516 nan 8.360 nan 0.000 0.403 7 I N 2.975 123.288 120.570 -0.428 0.000 2.545 7 I HA 0.425 4.595 4.170 0.000 0.000 0.292 7 I C -1.043 174.762 176.117 -0.520 0.000 1.040 7 I CA -0.778 60.353 61.300 -0.283 0.000 1.068 7 I CB 1.206 39.078 38.000 -0.213 0.000 1.251 7 I HN 0.408 nan 8.210 nan 0.000 0.424 8 F N 2.628 122.608 119.950 0.050 0.000 2.551 8 F HA 0.668 5.195 4.527 0.000 0.000 0.316 8 F C 0.176 176.046 175.800 0.117 0.000 1.089 8 F CA -0.632 57.419 58.000 0.085 0.000 0.915 8 F CB 2.454 41.511 39.000 0.096 0.000 1.186 8 F HN 0.355 nan 8.300 nan 0.000 0.456 9 T N -1.088 113.643 114.554 0.294 0.000 2.900 9 T HA 0.613 4.963 4.350 0.000 0.000 0.303 9 T C -1.822 173.030 174.700 0.254 0.000 1.142 9 T CA -0.731 61.520 62.100 0.252 0.000 1.007 9 T CB 2.620 71.606 68.868 0.196 0.000 1.156 9 T HN 0.669 nan 8.240 nan 0.000 0.490 10 D N -0.244 120.307 120.400 0.251 0.000 2.736 10 D HA 0.524 5.164 4.640 0.000 0.000 0.223 10 D C -0.875 175.572 176.300 0.244 0.000 1.231 10 D CA -0.350 53.797 54.000 0.244 0.000 0.818 10 D CB 2.319 43.280 40.800 0.268 0.000 1.587 10 D HN 1.028 nan 8.370 nan 0.000 0.463 11 G N 0.288 109.216 108.800 0.213 0.000 2.524 11 G HA2 0.533 4.493 3.960 0.000 0.000 0.310 11 G HA3 0.533 4.493 3.960 0.000 0.000 0.310 11 G C -1.396 173.605 174.900 0.170 0.000 1.279 11 G CA -0.431 44.780 45.100 0.186 0.000 0.974 11 G HN 0.256 nan 8.290 nan 0.000 0.484 12 S N -0.846 114.935 115.700 0.136 0.000 2.540 12 S HA 0.674 5.144 4.470 0.000 0.000 0.275 12 S C -1.335 173.300 174.600 0.060 0.000 1.123 12 S CA -0.591 57.678 58.200 0.115 0.000 0.907 12 S CB 1.475 64.734 63.200 0.098 0.000 1.081 12 S HN 1.378 nan 8.310 nan 0.000 0.476 13 C N 7.382 126.706 119.300 0.039 0.000 3.018 13 C HA 0.358 4.818 4.460 0.000 0.000 0.413 13 C C 1.027 176.018 174.990 0.002 0.000 1.015 13 C CA -0.729 58.291 59.018 0.004 0.000 1.233 13 C CB -0.026 27.695 27.740 -0.032 0.000 1.630 13 C HN 0.947 nan 8.230 nan 0.000 0.532 14 L N 3.625 124.848 121.223 -0.001 0.000 2.044 14 L HA 0.317 4.657 4.340 0.000 0.000 0.205 14 L C 1.237 178.099 176.870 -0.013 0.000 1.075 14 L CA 1.934 56.774 54.840 0.001 0.000 0.747 14 L CB -1.887 40.173 42.059 0.003 0.000 0.903 14 L HN 0.775 nan 8.230 nan 0.000 0.435 15 G N 0.249 109.032 108.800 -0.028 0.000 2.580 15 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 15 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 15 G C -0.465 174.400 174.900 -0.058 0.000 1.212 15 G CA -0.448 44.630 45.100 -0.037 0.000 0.939 15 G HN 0.424 nan 8.290 nan 0.000 0.513 16 N N 0.379 119.048 118.700 -0.050 0.000 2.726 16 N HA 0.242 4.982 4.740 0.000 0.000 0.253 16 N C -2.576 172.921 175.510 -0.023 0.000 1.530 16 N CA -0.913 52.106 53.050 -0.053 0.000 0.772 16 N CB 1.561 40.033 38.487 -0.025 0.000 1.220 16 N HN 0.394 nan 8.380 nan 0.000 0.508 17 P HA 0.675 nan 4.420 nan 0.000 0.283 17 P C -0.256 176.965 177.300 -0.131 0.000 1.278 17 P CA -0.149 62.827 63.100 -0.206 0.000 0.834 17 P CB 2.318 33.761 31.700 -0.428 0.000 1.150 18 G N -0.304 108.411 108.800 -0.142 0.000 2.619 18 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 18 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 18 G C -3.320 171.540 174.900 -0.067 0.000 1.330 18 G CA -1.044 44.008 45.100 -0.080 0.000 0.789 18 G HN 0.294 nan 8.290 nan 0.000 0.487 19 P HA 0.429 nan 4.420 nan 0.000 0.268 19 P C 0.185 177.486 177.300 0.000 0.000 1.204 19 P CA 0.335 63.431 63.100 -0.007 0.000 0.768 19 P CB 1.368 33.064 31.700 -0.006 0.000 0.842 20 G N 0.982 109.804 108.800 0.038 0.000 2.694 20 G HA2 0.742 4.702 3.960 0.000 0.000 0.290 20 G HA3 0.742 4.702 3.960 0.000 0.000 0.290 20 G C -1.213 173.755 174.900 0.113 0.000 1.386 20 G CA -0.898 44.232 45.100 0.050 0.000 0.872 20 G HN 0.644 nan 8.290 nan 0.000 0.475 21 G N -1.519 107.343 108.800 0.103 0.000 2.684 21 G HA2 0.746 4.706 3.960 0.000 0.000 0.290 21 G HA3 0.746 4.706 3.960 0.000 0.000 0.290 21 G C -1.610 173.383 174.900 0.154 0.000 1.425 21 G CA -0.545 44.620 45.100 0.107 0.000 0.822 21 G HN 1.382 nan 8.290 nan 0.000 0.482 22 Y N -1.511 118.870 120.300 0.136 0.000 2.605 22 Y HA 0.900 5.450 4.550 0.000 0.000 0.343 22 Y C -0.291 175.685 175.900 0.126 0.000 1.036 22 Y CA -1.625 56.546 58.100 0.119 0.000 1.065 22 Y CB 1.793 40.319 38.460 0.109 0.000 1.288 22 Y HN 1.131 nan 8.280 nan 0.000 0.481 23 A N 1.310 124.342 122.820 0.354 0.000 2.549 23 A HA 0.971 5.291 4.320 0.000 0.000 0.297 23 A C -1.660 176.148 177.584 0.373 0.000 1.061 23 A CA -0.332 51.881 52.037 0.293 0.000 0.690 23 A CB 1.244 20.331 19.000 0.144 0.000 1.287 23 A HN 1.860 nan 8.150 nan 0.000 0.402 24 A N 1.048 124.103 122.820 0.392 0.000 2.515 24 A HA 0.804 5.124 4.320 0.000 0.000 0.298 24 A C -1.241 176.563 177.584 0.366 0.000 1.059 24 A CA -0.341 51.913 52.037 0.362 0.000 0.698 24 A CB 0.942 20.138 19.000 0.327 0.000 1.289 24 A HN 0.842 nan 8.150 nan 0.000 0.404 25 I N 1.627 122.398 120.570 0.336 0.000 2.433 25 I HA 0.494 4.664 4.170 0.000 0.000 0.292 25 I C -1.076 175.239 176.117 0.331 0.000 1.001 25 I CA -0.778 60.700 61.300 0.298 0.000 1.119 25 I CB 1.921 40.065 38.000 0.239 0.000 1.289 25 I HN 0.558 nan 8.210 nan 0.000 0.438 26 L N 7.102 128.485 121.223 0.266 0.000 2.376 26 L HA 0.536 4.876 4.340 0.000 0.000 0.275 26 L C -0.888 176.093 176.870 0.186 0.000 0.987 26 L CA -0.263 54.706 54.840 0.215 0.000 0.828 26 L CB 1.314 43.538 42.059 0.275 0.000 1.249 26 L HN 0.478 nan 8.230 nan 0.000 0.409 27 R N 5.418 126.017 120.500 0.165 0.000 2.246 27 R HA 0.462 4.802 4.340 0.000 0.000 0.332 27 R C -1.747 174.667 176.300 0.190 0.000 0.974 27 R CA -0.483 55.708 56.100 0.151 0.000 0.837 27 R CB 1.277 31.656 30.300 0.133 0.000 1.145 27 R HN 0.743 nan 8.270 nan 0.000 0.467 28 Y N 1.413 121.725 120.300 0.019 0.000 2.442 28 Y HA 0.145 4.695 4.550 0.001 0.000 0.330 28 Y C -0.267 175.639 175.900 0.009 0.000 1.100 28 Y CA -0.913 57.191 58.100 0.007 0.000 1.034 28 Y CB 1.370 39.840 38.460 0.017 0.000 1.285 28 Y HN 0.654 nan 8.280 nan 0.000 0.440 29 R N 3.798 124.136 120.500 -0.270 0.000 3.641 29 R HA -0.230 4.110 4.340 0.000 0.000 0.286 29 R C 0.856 177.073 176.300 -0.138 0.000 1.153 29 R CA 1.231 57.146 56.100 -0.309 0.000 0.775 29 R CB -1.891 28.097 30.300 -0.519 0.000 1.215 29 R HN 1.469 nan 8.270 nan 0.000 0.474 30 G N -0.460 108.304 108.800 -0.060 0.000 2.148 30 G HA2 -0.358 3.603 3.960 0.000 0.000 0.254 30 G HA3 -0.358 3.603 3.960 0.000 0.000 0.254 30 G C 0.038 174.926 174.900 -0.020 0.000 0.981 30 G CA 0.612 45.693 45.100 -0.032 0.000 0.670 30 G HN 0.373 nan 8.290 nan 0.000 0.528 31 R N -0.183 120.311 120.500 -0.010 0.000 2.803 31 R HA 0.594 4.934 4.340 0.000 0.000 0.276 31 R C -0.850 175.472 176.300 0.037 0.000 0.978 31 R CA -0.872 55.230 56.100 0.003 0.000 0.939 31 R CB 1.802 32.096 30.300 -0.009 0.000 1.179 31 R HN 0.295 nan 8.270 nan 0.000 0.472 32 E N 2.391 122.605 120.200 0.023 0.000 2.102 32 E HA 0.190 4.540 4.350 0.000 0.000 0.263 32 E C -1.038 175.558 176.600 -0.006 0.000 0.894 32 E CA -0.378 56.042 56.400 0.033 0.000 0.746 32 E CB 0.917 30.631 29.700 0.023 0.000 1.129 32 E HN 0.251 nan 8.360 nan 0.000 0.416 33 K N 2.250 122.645 120.400 -0.008 0.000 2.143 33 K HA 0.364 4.684 4.320 0.000 0.000 0.272 33 K C -0.778 175.698 176.600 -0.207 0.000 1.001 33 K CA -0.351 55.835 56.287 -0.168 0.000 0.915 33 K CB 1.830 34.206 32.500 -0.206 0.000 1.047 33 K HN 0.315 nan 8.250 nan 0.000 0.458 34 T N 3.000 117.345 114.554 -0.347 0.000 2.841 34 T HA 0.463 4.813 4.350 0.000 0.000 0.285 34 T C -1.057 173.460 174.700 -0.305 0.000 0.991 34 T CA -0.638 61.355 62.100 -0.179 0.000 0.966 34 T CB 0.305 69.129 68.868 -0.073 0.000 0.962 34 T HN 0.245 nan 8.240 nan 0.000 0.438 35 F N 2.064 122.078 119.950 0.107 0.000 2.495 35 F HA 0.720 5.248 4.527 0.001 0.000 0.327 35 F C 0.650 176.502 175.800 0.086 0.000 1.103 35 F CA -0.728 57.351 58.000 0.132 0.000 0.949 35 F CB 2.062 41.209 39.000 0.245 0.000 1.142 35 F HN 0.570 nan 8.300 nan 0.000 0.457 36 S N 1.921 117.683 115.700 0.102 0.000 2.537 36 S HA 0.950 5.420 4.470 0.000 0.000 0.271 36 S C -1.384 172.994 174.600 -0.371 0.000 1.148 36 S CA -0.578 57.490 58.200 -0.219 0.000 0.868 36 S CB 1.796 64.929 63.200 -0.112 0.000 1.115 36 S HN 1.346 nan 8.310 nan 0.000 0.461 37 A N 1.115 123.502 122.820 -0.720 0.000 2.594 37 A HA 0.901 5.221 4.320 0.000 0.000 0.296 37 A C -0.181 177.190 177.584 -0.354 0.000 1.061 37 A CA -0.372 51.387 52.037 -0.464 0.000 0.689 37 A CB 1.009 19.794 19.000 -0.358 0.000 1.280 37 A HN 1.832 nan 8.150 nan 0.000 0.406 38 G N -0.187 108.464 108.800 -0.249 0.000 2.420 38 G HA2 0.626 4.586 3.960 0.000 0.000 0.331 38 G HA3 0.626 4.586 3.960 0.000 0.000 0.331 38 G C -1.513 173.256 174.900 -0.218 0.000 1.168 38 G CA -0.378 44.656 45.100 -0.110 0.000 0.936 38 G HN 0.505 nan 8.290 nan 0.000 0.479 39 Y N -0.123 120.162 120.300 -0.024 0.000 2.446 39 Y HA 0.386 4.936 4.550 0.001 0.000 0.345 39 Y C 1.641 177.522 175.900 -0.031 0.000 0.984 39 Y CA -0.484 57.608 58.100 -0.013 0.000 1.058 39 Y CB 2.619 41.080 38.460 0.001 0.000 1.220 39 Y HN 0.597 nan 8.280 nan 0.000 0.455 40 T N 1.484 116.098 114.554 0.099 0.000 2.788 40 T HA -0.115 4.235 4.350 0.000 0.000 0.268 40 T C 0.529 175.242 174.700 0.022 0.000 1.044 40 T CA 1.404 63.528 62.100 0.041 0.000 1.139 40 T CB -0.069 68.815 68.868 0.026 0.000 0.867 40 T HN 0.595 nan 8.240 nan 0.000 0.454 41 R N 0.408 120.921 120.500 0.021 0.000 2.605 41 R HA 0.470 4.810 4.340 0.000 0.000 0.291 41 R C -1.176 175.003 176.300 -0.202 0.000 1.226 41 R CA -0.271 55.783 56.100 -0.076 0.000 0.981 41 R CB 1.462 31.741 30.300 -0.036 0.000 1.215 41 R HN 0.258 nan 8.270 nan 0.000 0.428 42 T N 0.634 115.003 114.554 -0.309 0.000 2.637 42 T HA 0.534 4.884 4.350 0.000 0.000 0.303 42 T C -1.283 173.151 174.700 -0.443 0.000 1.288 42 T CA -0.076 61.762 62.100 -0.436 0.000 1.040 42 T CB 1.485 70.201 68.868 -0.252 0.000 1.644 42 T HN 0.601 nan 8.240 nan 0.000 0.480 43 T N -0.562 113.795 114.554 -0.328 0.000 2.901 43 T HA 0.425 4.775 4.350 0.000 0.000 0.293 43 T C 0.861 175.468 174.700 -0.155 0.000 1.084 43 T CA -0.401 61.563 62.100 -0.226 0.000 1.008 43 T CB 1.533 70.284 68.868 -0.195 0.000 1.170 43 T HN 0.628 nan 8.240 nan 0.000 0.509 44 N N 1.277 119.909 118.700 -0.113 0.000 2.104 44 N HA -0.177 4.563 4.740 0.000 0.000 0.190 44 N C 1.540 176.989 175.510 -0.102 0.000 1.024 44 N CA 2.265 55.275 53.050 -0.066 0.000 0.853 44 N CB -0.459 38.008 38.487 -0.033 0.000 1.008 44 N HN 0.700 nan 8.380 nan 0.000 0.424 45 N N -0.603 117.962 118.700 -0.224 0.000 2.120 45 N HA -0.105 4.635 4.740 0.000 0.000 0.188 45 N C 1.675 177.030 175.510 -0.258 0.000 1.024 45 N CA 0.893 53.691 53.050 -0.422 0.000 0.852 45 N CB -0.064 37.757 38.487 -1.110 0.000 1.003 45 N HN 0.283 nan 8.380 nan 0.000 0.424 46 R N 0.101 120.461 120.500 -0.233 0.000 2.115 46 R HA 0.055 4.395 4.340 0.000 0.000 0.230 46 R C 1.993 178.186 176.300 -0.179 0.000 1.111 46 R CA 0.871 56.852 56.100 -0.199 0.000 0.976 46 R CB -0.041 30.147 30.300 -0.187 0.000 0.870 46 R HN 0.247 nan 8.270 nan 0.000 0.445 47 M N 0.572 120.099 119.600 -0.122 0.000 2.175 47 M HA -0.108 4.372 4.480 0.000 0.000 0.264 47 M C 1.760 178.067 176.300 0.011 0.000 1.063 47 M CA 1.577 56.859 55.300 -0.031 0.000 1.119 47 M CB -0.604 32.024 32.600 0.047 0.000 1.377 47 M HN 0.154 nan 8.290 nan 0.000 0.415 48 E N 0.331 120.545 120.200 0.023 0.000 2.077 48 E HA -0.160 4.191 4.350 0.000 0.000 0.193 48 E C 2.168 178.772 176.600 0.006 0.000 0.989 48 E CA 1.013 57.458 56.400 0.074 0.000 0.800 48 E CB -0.169 29.615 29.700 0.139 0.000 0.746 48 E HN 0.459 nan 8.360 nan 0.000 0.452 49 L N 0.022 121.189 121.223 -0.094 0.000 2.017 49 L HA -0.180 4.160 4.340 0.000 0.000 0.208 49 L C 2.615 179.355 176.870 -0.216 0.000 1.073 49 L CA 0.780 55.488 54.840 -0.220 0.000 0.745 49 L CB -0.343 41.472 42.059 -0.407 0.000 0.894 49 L HN 0.229 nan 8.230 nan 0.000 0.432 50 M N 0.378 119.822 119.600 -0.260 0.000 2.117 50 M HA -0.148 4.332 4.480 0.000 0.000 0.262 50 M C 2.311 178.277 176.300 -0.557 0.000 1.065 50 M CA 2.023 57.075 55.300 -0.412 0.000 1.114 50 M CB -0.534 31.786 32.600 -0.467 0.000 1.361 50 M HN 0.201 nan 8.290 nan 0.000 0.408 51 A N -0.401 122.189 122.820 -0.384 0.000 1.883 51 A HA -0.029 4.291 4.320 0.000 0.000 0.217 51 A C 2.365 179.866 177.584 -0.140 0.000 1.186 51 A CA 2.272 54.174 52.037 -0.225 0.000 0.624 51 A CB -1.460 17.607 19.000 0.112 0.000 0.822 51 A HN 0.627 nan 8.150 nan 0.000 0.444 52 A N -0.335 122.446 122.820 -0.066 0.000 1.930 52 A HA -0.035 4.285 4.320 0.000 0.000 0.217 52 A C 2.125 179.657 177.584 -0.087 0.000 1.175 52 A CA 1.429 53.459 52.037 -0.012 0.000 0.627 52 A CB -0.579 18.492 19.000 0.118 0.000 0.815 52 A HN 0.493 nan 8.150 nan 0.000 0.443 53 I N -0.531 119.953 120.570 -0.144 0.000 2.179 53 I HA -0.230 3.940 4.170 0.000 0.000 0.242 53 I C 2.365 178.348 176.117 -0.223 0.000 1.088 53 I CA 1.272 62.478 61.300 -0.156 0.000 1.357 53 I CB -0.278 37.613 38.000 -0.181 0.000 1.051 53 I HN 0.159 nan 8.210 nan 0.000 0.409 54 V N 0.824 120.535 119.914 -0.338 0.000 2.358 54 V HA -0.278 3.842 4.120 0.000 0.000 0.246 54 V C 2.649 178.398 176.094 -0.574 0.000 1.047 54 V CA 1.957 63.986 62.300 -0.452 0.000 1.035 54 V CB -0.968 30.543 31.823 -0.521 0.000 0.658 54 V HN 0.495 nan 8.190 nan 0.000 0.452 55 A N -0.276 122.284 122.820 -0.434 0.000 1.877 55 A HA -0.142 4.178 4.320 0.000 0.000 0.216 55 A C 2.189 179.624 177.584 -0.248 0.000 1.186 55 A CA 1.733 53.585 52.037 -0.309 0.000 0.620 55 A CB -0.537 18.404 19.000 -0.098 0.000 0.822 55 A HN 0.496 nan 8.150 nan 0.000 0.443 56 L N -0.755 120.344 121.223 -0.207 0.000 2.141 56 L HA -0.145 4.195 4.340 0.000 0.000 0.209 56 L C 2.375 179.162 176.870 -0.138 0.000 1.094 56 L CA 1.216 55.941 54.840 -0.190 0.000 0.763 56 L CB -0.433 41.574 42.059 -0.088 0.000 0.908 56 L HN 0.456 nan 8.230 nan 0.000 0.437 57 E N 0.018 120.138 120.200 -0.134 0.000 2.347 57 E HA -0.121 4.229 4.350 0.000 0.000 0.196 57 E C 2.134 178.689 176.600 -0.076 0.000 1.008 57 E CA 0.716 57.066 56.400 -0.082 0.000 0.852 57 E CB 0.005 29.650 29.700 -0.091 0.000 0.783 57 E HN 0.479 nan 8.360 nan 0.000 0.505 58 A N 0.847 123.593 122.820 -0.124 0.000 2.119 58 A HA 0.009 4.329 4.320 0.000 0.000 0.216 58 A C 1.036 178.568 177.584 -0.087 0.000 1.152 58 A CA 0.193 52.215 52.037 -0.025 0.000 0.708 58 A CB -0.191 18.862 19.000 0.088 0.000 0.805 58 A HN 0.082 nan 8.150 nan 0.000 0.460 59 L N 0.302 121.373 121.223 -0.254 0.000 2.367 59 L HA 0.165 4.505 4.340 0.000 0.000 0.275 59 L C 0.787 177.655 176.870 -0.002 0.000 1.129 59 L CA -0.529 54.084 54.840 -0.378 0.000 0.839 59 L CB 0.636 42.379 42.059 -0.528 0.000 1.133 59 L HN 0.053 nan 8.230 nan 0.000 0.453 60 K N 2.487 122.975 120.400 0.146 0.000 2.358 60 K HA 0.161 4.481 4.320 0.000 0.000 0.197 60 K C 0.125 176.815 176.600 0.150 0.000 1.025 60 K CA 0.201 56.587 56.287 0.164 0.000 1.104 60 K CB 0.338 32.951 32.500 0.188 0.000 0.855 60 K HN 0.673 nan 8.250 nan 0.000 0.531 61 E N -0.545 119.765 120.200 0.182 0.000 2.437 61 E HA 0.374 4.724 4.350 0.000 0.000 0.280 61 E C -3.157 173.556 176.600 0.189 0.000 1.044 61 E CA -2.520 53.964 56.400 0.141 0.000 0.826 61 E CB 0.741 30.515 29.700 0.123 0.000 1.358 61 E HN -0.314 nan 8.360 nan 0.000 0.459 62 P HA 0.154 nan 4.420 nan 0.000 0.264 62 P C -0.603 176.825 177.300 0.214 0.000 1.193 62 P CA 0.081 63.244 63.100 0.106 0.000 0.763 62 P CB 0.397 32.102 31.700 0.008 0.000 0.810 63 C N 2.639 122.171 119.300 0.387 0.000 2.971 63 C HA 0.399 4.859 4.460 0.000 0.000 0.310 63 C C 0.030 175.063 174.990 0.073 0.000 1.285 63 C CA -0.540 58.564 59.018 0.143 0.000 1.593 63 C CB 1.764 29.480 27.740 -0.039 0.000 2.076 63 C HN 0.525 nan 8.230 nan 0.000 0.472 64 E N 0.837 121.038 120.200 0.001 0.000 2.109 64 E HA 0.582 4.932 4.350 0.000 0.000 0.278 64 E C -1.168 175.370 176.600 -0.104 0.000 0.954 64 E CA -0.128 56.247 56.400 -0.041 0.000 0.779 64 E CB 1.355 31.039 29.700 -0.027 0.000 1.093 64 E HN 0.390 nan 8.360 nan 0.000 0.401 65 V N 4.296 124.108 119.914 -0.170 0.000 2.735 65 V HA 0.428 4.548 4.120 0.000 0.000 0.310 65 V C -0.430 175.485 176.094 -0.299 0.000 1.061 65 V CA -0.899 61.247 62.300 -0.257 0.000 0.913 65 V CB 2.034 33.648 31.823 -0.348 0.000 1.005 65 V HN 0.641 nan 8.190 nan 0.000 0.428 66 I N 4.873 125.258 120.570 -0.308 0.000 2.355 66 I HA 0.561 4.731 4.170 0.000 0.000 0.288 66 I C -1.082 174.767 176.117 -0.447 0.000 0.999 66 I CA -0.576 60.514 61.300 -0.349 0.000 1.163 66 I CB 1.042 38.885 38.000 -0.262 0.000 1.316 66 I HN 0.625 nan 8.210 nan 0.000 0.454 67 L N 7.399 128.315 121.223 -0.512 0.000 2.305 67 L HA 0.515 4.855 4.340 0.000 0.000 0.284 67 L C -0.599 176.060 176.870 -0.353 0.000 1.013 67 L CA -0.105 54.453 54.840 -0.470 0.000 0.819 67 L CB 1.552 43.276 42.059 -0.558 0.000 1.227 67 L HN 0.628 nan 8.230 nan 0.000 0.417 68 S N 3.517 119.035 115.700 -0.303 0.000 2.478 68 S HA 0.754 5.224 4.470 0.000 0.000 0.312 68 S C -0.660 174.004 174.600 0.106 0.000 1.094 68 S CA -0.255 57.884 58.200 -0.102 0.000 1.081 68 S CB 1.369 64.541 63.200 -0.047 0.000 1.007 68 S HN 0.778 nan 8.310 nan 0.000 0.475 69 T N 1.935 116.595 114.554 0.176 0.000 2.886 69 T HA 0.305 4.655 4.350 0.000 0.000 0.330 69 T C -0.788 174.103 174.700 0.319 0.000 1.488 69 T CA -0.480 61.784 62.100 0.273 0.000 1.054 69 T CB 1.419 70.479 68.868 0.319 0.000 1.348 69 T HN 0.708 nan 8.240 nan 0.000 0.489 70 D N 1.374 121.923 120.400 0.247 0.000 2.340 70 D HA 0.121 4.761 4.640 0.000 0.000 0.217 70 D C 0.178 176.597 176.300 0.198 0.000 1.081 70 D CA -0.191 53.928 54.000 0.200 0.000 0.842 70 D CB 0.058 40.920 40.800 0.103 0.000 0.934 70 D HN 0.264 nan 8.370 nan 0.000 0.511 71 S N 1.823 117.674 115.700 0.252 0.000 2.465 71 S HA 0.006 4.476 4.470 0.000 0.000 0.307 71 S C 1.290 175.983 174.600 0.155 0.000 1.187 71 S CA -0.305 58.026 58.200 0.217 0.000 1.141 71 S CB 0.950 64.307 63.200 0.262 0.000 1.108 71 S HN 0.201 nan 8.310 nan 0.000 0.525 72 Q N 1.961 121.827 119.800 0.109 0.000 2.172 72 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 72 Q C 1.520 177.554 176.000 0.057 0.000 0.964 72 Q CA 1.252 57.075 55.803 0.034 0.000 0.855 72 Q CB -0.327 28.444 28.738 0.055 0.000 0.918 72 Q HN 0.895 nan 8.270 nan 0.000 0.444 73 Y N 1.384 121.705 120.300 0.035 0.000 2.184 73 Y HA -0.183 4.366 4.550 -0.002 0.000 0.290 73 Y C 2.121 178.131 175.900 0.183 0.000 1.129 73 Y CA 0.924 59.086 58.100 0.103 0.000 1.144 73 Y CB -0.275 38.253 38.460 0.113 0.000 0.995 73 Y HN 0.091 nan 8.280 nan 0.000 0.513 74 L N 1.145 122.463 121.223 0.159 0.000 2.042 74 L HA -0.190 4.150 4.340 0.000 0.000 0.210 74 L C 2.607 179.426 176.870 -0.086 0.000 1.076 74 L CA 2.220 57.134 54.840 0.124 0.000 0.749 74 L CB -0.925 41.258 42.059 0.206 0.000 0.893 74 L HN 0.290 nan 8.230 nan 0.000 0.432 75 R N -0.848 119.395 120.500 -0.429 0.000 2.073 75 R HA -0.234 4.106 4.340 0.000 0.000 0.234 75 R C 2.434 178.315 176.300 -0.698 0.000 1.134 75 R CA 1.943 57.313 56.100 -1.217 0.000 0.952 75 R CB -0.504 28.988 30.300 -1.347 0.000 0.850 75 R HN 0.646 nan 8.270 nan 0.000 0.433 76 Q N -0.488 119.085 119.800 -0.379 0.000 2.077 76 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 76 Q C 1.898 177.776 176.000 -0.204 0.000 0.989 76 Q CA 2.127 57.796 55.803 -0.224 0.000 0.853 76 Q CB -0.402 28.275 28.738 -0.100 0.000 0.907 76 Q HN 0.553 nan 8.270 nan 0.000 0.418 77 G N 1.151 109.818 108.800 -0.223 0.000 2.433 77 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 77 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 77 G C 1.427 176.084 174.900 -0.406 0.000 1.186 77 G CA 0.823 45.650 45.100 -0.455 0.000 0.779 77 G HN 0.323 nan 8.290 nan 0.000 0.543 78 I N 2.061 122.512 120.570 -0.199 0.000 2.226 78 I HA -0.137 4.033 4.170 0.000 0.000 0.245 78 I C 3.088 179.048 176.117 -0.261 0.000 1.100 78 I CA 2.096 63.266 61.300 -0.217 0.000 1.374 78 I CB -1.454 36.296 38.000 -0.416 0.000 1.057 78 I HN 0.390 nan 8.210 nan 0.000 0.413 79 T N -2.207 112.157 114.554 -0.315 0.000 3.035 79 T HA -0.003 4.347 4.350 0.000 0.000 0.259 79 T C 1.552 176.074 174.700 -0.297 0.000 1.078 79 T CA 0.521 62.466 62.100 -0.259 0.000 1.132 79 T CB 0.180 68.880 68.868 -0.279 0.000 0.900 79 T HN 0.260 nan 8.240 nan 0.000 0.480 80 Q N -1.638 117.949 119.800 -0.355 0.000 2.280 80 Q HA 0.229 4.569 4.340 0.000 0.000 0.244 80 Q C 0.751 176.188 176.000 -0.938 0.000 0.847 80 Q CA 0.214 55.702 55.803 -0.524 0.000 0.945 80 Q CB 0.457 28.962 28.738 -0.388 0.000 1.115 80 Q HN 0.690 nan 8.270 nan 0.000 0.513 81 W N -0.252 120.580 121.300 -0.781 0.000 3.520 81 W HA 0.320 4.980 4.660 -0.001 0.000 0.223 81 W C 1.715 177.397 176.519 -1.394 0.000 1.110 81 W CA -0.409 56.154 57.345 -1.303 0.000 1.552 81 W CB 0.044 28.258 29.460 -2.077 0.000 0.775 81 W HN -0.053 nan 8.180 nan 0.000 0.794 82 I N 0.507 120.616 120.570 -0.770 0.000 2.286 82 I HA -0.337 3.833 4.170 0.000 0.000 0.248 82 I C 2.496 178.453 176.117 -0.266 0.000 1.115 82 I CA 1.909 62.991 61.300 -0.364 0.000 1.392 82 I CB -0.087 37.890 38.000 -0.039 0.000 1.065 82 I HN 0.058 nan 8.210 nan 0.000 0.418 83 H N 1.049 119.929 119.070 -0.316 0.000 2.290 83 H HA -0.214 4.343 4.556 0.001 0.000 0.298 83 H C 1.998 177.155 175.328 -0.285 0.000 1.087 83 H CA 2.764 58.661 56.048 -0.251 0.000 1.291 83 H CB -0.169 29.456 29.762 -0.227 0.000 1.369 83 H HN 0.435 nan 8.280 nan 0.000 0.492 84 N N -0.886 117.663 118.700 -0.253 0.000 2.188 84 N HA -0.177 4.563 4.740 0.000 0.000 0.184 84 N C 1.349 176.748 175.510 -0.184 0.000 1.018 84 N CA 0.743 53.645 53.050 -0.247 0.000 0.858 84 N CB -0.086 38.194 38.487 -0.346 0.000 0.989 84 N HN 0.392 nan 8.380 nan 0.000 0.426 85 W N 1.979 123.082 121.300 -0.330 0.000 2.335 85 W HA -0.081 4.581 4.660 0.003 0.000 0.311 85 W C 1.987 177.978 176.519 -0.880 0.000 1.213 85 W CA 0.848 57.864 57.345 -0.549 0.000 1.274 85 W CB -0.648 28.364 29.460 -0.747 0.000 1.148 85 W HN 0.106 nan 8.180 nan 0.000 0.498 86 K N -0.007 119.981 120.400 -0.686 0.000 2.097 86 K HA -0.183 4.137 4.320 0.000 0.000 0.205 86 K C 1.942 178.315 176.600 -0.378 0.000 1.050 86 K CA 1.497 57.381 56.287 -0.672 0.000 0.938 86 K CB -0.342 31.905 32.500 -0.422 0.000 0.718 86 K HN -0.194 nan 8.250 nan 0.000 0.442 87 K N 1.629 121.837 120.400 -0.321 0.000 2.103 87 K HA -0.108 4.212 4.320 0.000 0.000 0.207 87 K C 1.458 177.981 176.600 -0.128 0.000 1.048 87 K CA 1.472 57.635 56.287 -0.206 0.000 0.930 87 K CB 0.082 32.473 32.500 -0.180 0.000 0.716 87 K HN 0.002 nan 8.250 nan 0.000 0.444 88 R N -0.944 119.485 120.500 -0.118 0.000 2.356 88 R HA 0.165 4.505 4.340 0.000 0.000 0.234 88 R C 0.371 176.652 176.300 -0.031 0.000 0.929 88 R CA 0.517 56.590 56.100 -0.045 0.000 1.084 88 R CB 0.219 30.528 30.300 0.016 0.000 1.105 88 R HN 0.417 nan 8.270 nan 0.000 0.515 89 G N 0.841 109.595 108.800 -0.077 0.000 2.221 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 89 G C -0.305 174.698 174.900 0.172 0.000 1.041 89 G CA 0.146 45.272 45.100 0.043 0.000 0.807 89 G HN 0.576 nan 8.290 nan 0.000 0.502 90 W N -2.004 119.316 121.300 0.034 0.000 4.706 90 W HA -0.187 4.468 4.660 -0.007 0.000 0.366 90 W C 0.815 177.288 176.519 -0.076 0.000 1.382 90 W CA 1.067 58.390 57.345 -0.037 0.000 0.832 90 W CB -1.596 27.832 29.460 -0.053 0.000 2.504 90 W HN 0.523 nan 8.180 nan 0.000 1.403 91 K N -0.177 120.283 120.400 0.100 0.000 2.328 91 K HA 0.569 4.889 4.320 0.000 0.000 0.246 91 K C 0.819 177.473 176.600 0.090 0.000 0.955 91 K CA -0.388 55.941 56.287 0.070 0.000 0.817 91 K CB 1.705 34.244 32.500 0.064 0.000 1.208 91 K HN -0.070 nan 8.250 nan 0.000 0.432 92 T N -1.690 112.904 114.554 0.066 0.000 2.766 92 T HA 0.150 4.500 4.350 0.000 0.000 0.295 92 T C 1.351 176.110 174.700 0.098 0.000 1.024 92 T CA -0.181 61.977 62.100 0.098 0.000 1.018 92 T CB 1.063 69.958 68.868 0.045 0.000 1.002 92 T HN 0.606 nan 8.240 nan 0.000 0.532 93 A N 0.952 123.840 122.820 0.114 0.000 2.070 93 A HA -0.046 4.274 4.320 0.000 0.000 0.220 93 A C 1.797 179.413 177.584 0.054 0.000 1.159 93 A CA 1.508 53.596 52.037 0.084 0.000 0.656 93 A CB -0.911 18.143 19.000 0.090 0.000 0.800 93 A HN 0.969 nan 8.150 nan 0.000 0.453 94 D N -2.244 118.184 120.400 0.047 0.000 2.328 94 D HA 0.290 4.930 4.640 0.000 0.000 0.221 94 D C 1.066 177.381 176.300 0.025 0.000 1.072 94 D CA 0.712 54.730 54.000 0.031 0.000 0.850 94 D CB -0.604 40.210 40.800 0.024 0.000 0.922 94 D HN 0.722 nan 8.370 nan 0.000 0.516 95 G N 0.044 108.862 108.800 0.031 0.000 2.157 95 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 95 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 95 G C 0.122 175.034 174.900 0.021 0.000 0.979 95 G CA 0.132 45.248 45.100 0.027 0.000 0.650 95 G HN 0.477 nan 8.290 nan 0.000 0.529 96 K N 0.475 120.885 120.400 0.016 0.000 2.139 96 K HA 0.533 4.853 4.320 0.000 0.000 0.243 96 K C -2.603 173.999 176.600 0.003 0.000 0.983 96 K CA -2.216 54.074 56.287 0.005 0.000 0.890 96 K CB 1.256 33.752 32.500 -0.006 0.000 1.090 96 K HN -0.060 nan 8.250 nan 0.000 0.445 97 P HA -0.076 nan 4.420 nan 0.000 0.265 97 P C -0.438 176.832 177.300 -0.051 0.000 1.193 97 P CA -0.355 62.738 63.100 -0.012 0.000 0.765 97 P CB 0.402 32.087 31.700 -0.025 0.000 0.823 98 V N 0.935 120.792 119.914 -0.096 0.000 2.999 98 V HA 0.120 4.241 4.120 0.000 0.000 0.307 98 V C 0.551 176.547 176.094 -0.162 0.000 1.084 98 V CA -0.594 61.572 62.300 -0.222 0.000 1.155 98 V CB -0.021 31.429 31.823 -0.622 0.000 0.975 98 V HN 0.416 nan 8.190 nan 0.000 0.490 99 K N 3.412 123.734 120.400 -0.129 0.000 2.451 99 K HA 0.038 4.358 4.320 0.000 0.000 0.280 99 K C 0.527 177.171 176.600 0.072 0.000 1.020 99 K CA 0.638 56.911 56.287 -0.023 0.000 1.008 99 K CB -0.195 32.323 32.500 0.030 0.000 0.917 99 K HN 0.998 nan 8.250 nan 0.000 0.478 100 N N 1.745 120.479 118.700 0.056 0.000 2.747 100 N HA -0.211 4.529 4.740 0.000 0.000 0.249 100 N C 0.716 176.281 175.510 0.092 0.000 1.107 100 N CA 0.848 53.943 53.050 0.075 0.000 0.707 100 N CB -1.654 36.909 38.487 0.127 0.000 1.054 100 N HN 0.452 nan 8.380 nan 0.000 0.555 101 V N 1.222 121.135 119.914 -0.001 0.000 2.380 101 V HA -0.310 3.810 4.120 0.000 0.000 0.251 101 V C 2.287 178.279 176.094 -0.170 0.000 1.063 101 V CA 2.864 65.109 62.300 -0.090 0.000 1.055 101 V CB -0.133 31.615 31.823 -0.124 0.000 0.657 101 V HN 0.529 nan 8.190 nan 0.000 0.455 102 D N -0.211 120.110 120.400 -0.131 0.000 2.104 102 D HA -0.257 4.383 4.640 0.000 0.000 0.194 102 D C 2.017 178.225 176.300 -0.154 0.000 0.994 102 D CA 2.249 56.162 54.000 -0.144 0.000 0.830 102 D CB -0.702 40.036 40.800 -0.104 0.000 0.959 102 D HN 0.521 nan 8.370 nan 0.000 0.452 103 L N -1.584 119.548 121.223 -0.151 0.000 2.179 103 L HA 0.033 4.373 4.340 0.000 0.000 0.208 103 L C 2.726 179.480 176.870 -0.192 0.000 1.096 103 L CA 0.530 55.250 54.840 -0.199 0.000 0.779 103 L CB -0.501 41.398 42.059 -0.268 0.000 0.922 103 L HN 0.050 nan 8.230 nan 0.000 0.443 104 W N 0.758 121.984 121.300 -0.122 0.000 2.358 104 W HA -0.190 4.469 4.660 -0.002 0.000 0.303 104 W C 2.782 179.165 176.519 -0.227 0.000 1.208 104 W CA 0.794 58.099 57.345 -0.067 0.000 1.274 104 W CB -0.153 29.309 29.460 0.004 0.000 1.138 104 W HN 0.146 nan 8.180 nan 0.000 0.515 105 Q N -0.103 119.489 119.800 -0.346 0.000 2.079 105 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 105 Q C 2.228 178.133 176.000 -0.157 0.000 0.974 105 Q CA 1.453 56.965 55.803 -0.484 0.000 0.840 105 Q CB -0.428 27.910 28.738 -0.666 0.000 0.898 105 Q HN 0.301 nan 8.270 nan 0.000 0.430 106 R N 0.544 120.968 120.500 -0.126 0.000 2.081 106 R HA -0.174 4.166 4.340 0.000 0.000 0.235 106 R C 2.209 178.502 176.300 -0.012 0.000 1.131 106 R CA 1.010 57.066 56.100 -0.072 0.000 0.960 106 R CB -0.195 30.050 30.300 -0.093 0.000 0.856 106 R HN 0.209 nan 8.270 nan 0.000 0.436 107 L N 1.192 122.425 121.223 0.017 0.000 2.056 107 L HA -0.138 4.202 4.340 0.000 0.000 0.207 107 L C 1.707 178.695 176.870 0.197 0.000 1.078 107 L CA 2.239 57.137 54.840 0.097 0.000 0.749 107 L CB -0.762 41.359 42.059 0.104 0.000 0.901 107 L HN 0.186 nan 8.230 nan 0.000 0.433 108 D N -0.476 120.080 120.400 0.259 0.000 2.123 108 D HA -0.218 4.422 4.640 0.000 0.000 0.196 108 D C 2.120 178.535 176.300 0.191 0.000 0.992 108 D CA 1.567 55.750 54.000 0.306 0.000 0.833 108 D CB -0.065 40.992 40.800 0.428 0.000 0.954 108 D HN 0.460 nan 8.370 nan 0.000 0.455 109 A N 0.285 123.174 122.820 0.114 0.000 1.933 109 A HA 0.020 4.340 4.320 0.000 0.000 0.218 109 A C 2.345 179.966 177.584 0.062 0.000 1.175 109 A CA 2.225 54.303 52.037 0.068 0.000 0.628 109 A CB -0.967 18.048 19.000 0.026 0.000 0.814 109 A HN 0.329 nan 8.150 nan 0.000 0.444 110 A N -0.724 122.141 122.820 0.075 0.000 2.014 110 A HA 0.136 4.456 4.320 0.000 0.000 0.218 110 A C 2.013 179.689 177.584 0.153 0.000 1.163 110 A CA 1.193 53.281 52.037 0.085 0.000 0.652 110 A CB -0.418 18.613 19.000 0.053 0.000 0.808 110 A HN 0.456 nan 8.150 nan 0.000 0.449 111 L N -0.930 120.398 121.223 0.174 0.000 2.418 111 L HA 0.043 4.383 4.340 0.000 0.000 0.218 111 L C 2.640 179.571 176.870 0.102 0.000 1.125 111 L CA 0.502 55.469 54.840 0.212 0.000 0.835 111 L CB -0.419 41.814 42.059 0.290 0.000 0.953 111 L HN 0.451 nan 8.230 nan 0.000 0.454 112 G N -0.335 108.490 108.800 0.042 0.000 2.469 112 G HA2 -0.283 3.678 3.960 0.000 0.000 0.220 112 G HA3 -0.283 3.678 3.960 0.000 0.000 0.220 112 G C 1.492 176.318 174.900 -0.123 0.000 1.136 112 G CA 0.488 45.584 45.100 -0.006 0.000 0.759 112 G HN 0.406 nan 8.290 nan 0.000 0.562 113 Q N -0.542 119.046 119.800 -0.352 0.000 2.378 113 Q HA 0.032 4.373 4.340 0.000 0.000 0.205 113 Q C 0.126 175.845 176.000 -0.468 0.000 0.954 113 Q CA 0.364 55.875 55.803 -0.488 0.000 0.901 113 Q CB 0.195 28.504 28.738 -0.716 0.000 0.981 113 Q HN 0.538 nan 8.270 nan 0.000 0.483 114 H N 0.097 119.160 119.070 -0.012 0.000 2.529 114 H HA 0.277 4.833 4.556 -0.000 0.000 0.348 114 H C -0.272 175.027 175.328 -0.049 0.000 1.152 114 H CA -0.526 55.494 56.048 -0.047 0.000 1.202 114 H CB 1.073 30.779 29.762 -0.093 0.000 1.562 114 H HN -0.030 nan 8.280 nan 0.000 0.515 115 Q N 2.448 122.289 119.800 0.068 0.000 2.377 115 Q HA 0.342 4.682 4.340 0.000 0.000 0.249 115 Q C 0.039 175.991 176.000 -0.081 0.000 1.005 115 Q CA -0.120 55.684 55.803 0.001 0.000 0.912 115 Q CB 0.844 29.581 28.738 -0.003 0.000 1.223 115 Q HN 0.472 nan 8.270 nan 0.000 0.459 116 I N 2.045 122.527 120.570 -0.147 0.000 2.354 116 I HA 0.281 4.452 4.170 0.000 0.000 0.292 116 I C 0.331 176.202 176.117 -0.410 0.000 0.989 116 I CA -0.621 60.438 61.300 -0.401 0.000 1.188 116 I CB 1.481 39.063 38.000 -0.697 0.000 1.342 116 I HN 0.182 nan 8.210 nan 0.000 0.457 117 K N 6.652 126.810 120.400 -0.404 0.000 2.263 117 K HA 0.304 4.625 4.320 0.000 0.000 0.272 117 K C -1.551 174.793 176.600 -0.425 0.000 1.033 117 K CA -0.494 55.621 56.287 -0.285 0.000 0.884 117 K CB 0.750 33.144 32.500 -0.177 0.000 1.107 117 K HN 0.400 nan 8.250 nan 0.000 0.460 118 W N 3.083 124.204 121.300 -0.300 0.000 2.351 118 W HA 0.222 4.882 4.660 0.001 0.000 0.311 118 W C 0.097 176.196 176.519 -0.700 0.000 1.168 118 W CA -0.489 56.474 57.345 -0.636 0.000 1.200 118 W CB 0.909 29.836 29.460 -0.889 0.000 1.221 118 W HN 0.490 nan 8.180 nan 0.000 0.519 119 E N 3.181 123.101 120.200 -0.467 0.000 2.141 119 E HA 0.211 4.561 4.350 0.000 0.000 0.259 119 E C -1.461 174.987 176.600 -0.253 0.000 0.883 119 E CA -0.764 55.466 56.400 -0.282 0.000 0.744 119 E CB 0.529 30.173 29.700 -0.094 0.000 1.150 119 E HN 0.529 nan 8.360 nan 0.000 0.420 120 W N 6.139 127.523 121.300 0.140 0.000 2.226 120 W HA 0.247 4.908 4.660 0.001 0.000 0.379 120 W C 0.248 176.808 176.519 0.069 0.000 0.923 120 W CA -1.008 56.402 57.345 0.108 0.000 1.524 120 W CB 0.480 29.988 29.460 0.080 0.000 1.552 120 W HN 0.216 nan 8.180 nan 0.000 0.337 121 V N 0.570 120.622 119.914 0.229 0.000 2.834 121 V HA 0.442 4.562 4.120 0.000 0.000 0.301 121 V C 0.448 176.596 176.094 0.090 0.000 1.066 121 V CA -1.335 61.021 62.300 0.094 0.000 1.052 121 V CB 0.731 32.551 31.823 -0.005 0.000 1.021 121 V HN 0.160 nan 8.190 nan 0.000 0.480 122 K N 2.950 123.353 120.400 0.004 0.000 2.154 122 K HA 0.390 4.710 4.320 0.000 0.000 0.264 122 K C 1.405 177.991 176.600 -0.023 0.000 1.008 122 K CA 0.164 56.462 56.287 0.018 0.000 0.937 122 K CB 1.047 33.561 32.500 0.024 0.000 1.002 122 K HN 0.942 nan 8.250 nan 0.000 0.469 123 G N 1.338 110.181 108.800 0.072 0.000 2.462 123 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 123 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 123 G C 0.935 175.855 174.900 0.033 0.000 1.121 123 G CA 0.948 46.070 45.100 0.036 0.000 0.758 123 G HN 0.780 nan 8.290 nan 0.000 0.559 124 H N -1.385 117.674 119.070 -0.019 0.000 2.586 124 H HA 0.558 5.114 4.556 -0.000 0.000 0.273 124 H C 1.098 176.417 175.328 -0.015 0.000 0.997 124 H CA 0.469 56.508 56.048 -0.014 0.000 1.177 124 H CB 0.190 29.949 29.762 -0.005 0.000 1.471 124 H HN 0.226 nan 8.280 nan 0.000 0.538 125 A N 1.000 123.523 122.820 -0.496 0.000 2.674 125 A HA 0.473 4.793 4.320 0.000 0.000 0.286 125 A C 0.961 178.375 177.584 -0.285 0.000 0.980 125 A CA -0.022 51.770 52.037 -0.409 0.000 1.028 125 A CB -0.296 18.373 19.000 -0.552 0.000 1.199 125 A HN 0.455 nan 8.150 nan 0.000 0.499 126 G N -0.401 108.279 108.800 -0.200 0.000 2.572 126 G HA2 0.451 4.411 3.960 0.000 0.000 0.261 126 G HA3 0.451 4.411 3.960 0.000 0.000 0.261 126 G C -0.108 174.666 174.900 -0.210 0.000 1.197 126 G CA -0.314 44.668 45.100 -0.198 0.000 0.870 126 G HN 0.477 nan 8.290 nan 0.000 0.548 127 H N 0.951 120.043 119.070 0.036 0.000 2.660 127 H HA 0.103 4.659 4.556 -0.000 0.000 0.374 127 H C -1.321 173.977 175.328 -0.050 0.000 1.291 127 H CA -1.607 54.443 56.048 0.003 0.000 1.437 127 H CB 0.712 30.494 29.762 0.033 0.000 1.509 127 H HN 0.172 nan 8.280 nan 0.000 0.614 128 P HA -0.152 nan 4.420 nan 0.000 0.216 128 P C 0.978 178.224 177.300 -0.091 0.000 1.150 128 P CA 1.535 64.623 63.100 -0.019 0.000 0.843 128 P CB 0.341 32.023 31.700 -0.031 0.000 0.787 129 E N -0.699 119.356 120.200 -0.242 0.000 2.106 129 E HA -0.170 4.180 4.350 0.000 0.000 0.192 129 E C 1.705 178.188 176.600 -0.194 0.000 0.984 129 E CA 1.307 57.437 56.400 -0.450 0.000 0.806 129 E CB -0.922 27.922 29.700 -1.427 0.000 0.750 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 N N 0.603 119.283 118.700 -0.032 0.000 2.120 130 N HA -0.157 4.583 4.740 0.000 0.000 0.188 130 N C 1.512 177.083 175.510 0.103 0.000 1.024 130 N CA 1.293 54.415 53.050 0.119 0.000 0.852 130 N CB -0.044 38.532 38.487 0.148 0.000 1.003 130 N HN 0.209 nan 8.380 nan 0.000 0.424 131 E N 0.429 120.666 120.200 0.062 0.000 2.106 131 E HA -0.159 4.191 4.350 0.000 0.000 0.192 131 E C 2.008 178.663 176.600 0.091 0.000 0.984 131 E CA 0.631 57.084 56.400 0.088 0.000 0.806 131 E CB -0.005 29.725 29.700 0.052 0.000 0.750 131 E HN 0.300 nan 8.360 nan 0.000 0.458 132 R N 0.472 120.994 120.500 0.037 0.000 2.075 132 R HA -0.123 4.217 4.340 0.000 0.000 0.232 132 R C 2.178 178.511 176.300 0.055 0.000 1.126 132 R CA 1.528 57.641 56.100 0.022 0.000 0.963 132 R CB -0.373 29.913 30.300 -0.023 0.000 0.858 132 R HN 0.212 nan 8.270 nan 0.000 0.435 133 C N -0.094 119.262 119.300 0.093 0.000 2.429 133 C HA -0.089 4.372 4.460 0.000 0.000 0.277 133 C C 2.571 177.656 174.990 0.159 0.000 1.262 133 C CA 1.116 60.219 59.018 0.140 0.000 1.733 133 C CB -1.241 26.619 27.740 0.199 0.000 2.010 133 C HN 0.630 nan 8.230 nan 0.000 0.483 134 H N 1.189 120.303 119.070 0.074 0.000 2.319 134 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 134 H C 2.025 177.381 175.328 0.046 0.000 1.092 134 H CA 2.124 58.212 56.048 0.067 0.000 1.302 134 H CB -0.270 29.529 29.762 0.062 0.000 1.373 134 H HN 0.547 nan 8.280 nan 0.000 0.497 135 E N -0.183 119.982 120.200 -0.059 0.000 2.077 135 E HA -0.138 4.212 4.350 0.000 0.000 0.193 135 E C 2.458 178.999 176.600 -0.097 0.000 0.989 135 E CA 1.216 57.547 56.400 -0.115 0.000 0.800 135 E CB -0.080 29.601 29.700 -0.032 0.000 0.746 135 E HN 0.430 nan 8.360 nan 0.000 0.452 136 L N 0.439 121.638 121.223 -0.040 0.000 2.046 136 L HA -0.180 4.160 4.340 0.000 0.000 0.208 136 L C 2.552 179.393 176.870 -0.050 0.000 1.077 136 L CA 1.029 55.849 54.840 -0.034 0.000 0.747 136 L CB -0.432 41.629 42.059 0.002 0.000 0.896 136 L HN 0.164 nan 8.230 nan 0.000 0.432 137 A N -0.053 122.749 122.820 -0.029 0.000 1.898 137 A HA -0.192 4.128 4.320 0.000 0.000 0.216 137 A C 2.386 179.933 177.584 -0.062 0.000 1.181 137 A CA 1.383 53.411 52.037 -0.015 0.000 0.620 137 A CB -0.444 18.602 19.000 0.078 0.000 0.819 137 A HN 0.292 nan 8.150 nan 0.000 0.442 138 R N -0.618 119.794 120.500 -0.146 0.000 2.081 138 R HA -0.085 4.255 4.340 0.000 0.000 0.235 138 R C 2.477 178.722 176.300 -0.093 0.000 1.131 138 R CA 1.213 57.225 56.100 -0.146 0.000 0.960 138 R CB -0.426 29.724 30.300 -0.250 0.000 0.856 138 R HN 0.518 nan 8.270 nan 0.000 0.436 139 A N 1.048 123.813 122.820 -0.090 0.000 1.933 139 A HA -0.102 4.218 4.320 0.000 0.000 0.218 139 A C 2.337 179.884 177.584 -0.063 0.000 1.175 139 A CA 1.626 53.623 52.037 -0.068 0.000 0.628 139 A CB -0.583 18.380 19.000 -0.062 0.000 0.814 139 A HN 0.405 nan 8.150 nan 0.000 0.444 140 A N -0.083 122.693 122.820 -0.072 0.000 1.933 140 A HA 0.154 4.474 4.320 0.000 0.000 0.218 140 A C 2.466 180.017 177.584 -0.056 0.000 1.175 140 A CA 2.005 53.993 52.037 -0.082 0.000 0.628 140 A CB -0.958 17.968 19.000 -0.123 0.000 0.814 140 A HN 1.081 nan 8.150 nan 0.000 0.444 141 A N -0.963 121.836 122.820 -0.035 0.000 2.019 141 A HA -0.059 4.261 4.320 0.000 0.000 0.219 141 A C 2.144 179.714 177.584 -0.022 0.000 1.164 141 A CA 1.708 53.737 52.037 -0.013 0.000 0.644 141 A CB -0.463 18.533 19.000 -0.006 0.000 0.805 141 A HN 0.530 nan 8.150 nan 0.000 0.449 142 M N -0.940 118.641 119.600 -0.033 0.000 2.506 142 M HA 0.031 4.512 4.480 0.000 0.000 0.260 142 M C 0.061 176.342 176.300 -0.032 0.000 1.104 142 M CA 0.712 55.994 55.300 -0.030 0.000 1.112 142 M CB 0.103 32.684 32.600 -0.032 0.000 1.401 142 M HN 0.367 nan 8.290 nan 0.000 0.473 143 N N 1.105 119.781 118.700 -0.040 0.000 2.757 143 N HA 0.231 4.971 4.740 0.000 0.000 0.296 143 N C -2.577 172.899 175.510 -0.058 0.000 1.874 143 N CA -1.081 51.942 53.050 -0.045 0.000 0.885 143 N CB 1.074 39.532 38.487 -0.050 0.000 1.242 143 N HN 0.031 nan 8.380 nan 0.000 0.488 144 P HA 0.078 nan 4.420 nan 0.000 0.275 144 P C 0.441 177.690 177.300 -0.085 0.000 1.227 144 P CA 0.158 63.218 63.100 -0.066 0.000 0.781 144 P CB 1.553 33.236 31.700 -0.028 0.000 0.906 145 T N -0.647 113.824 114.554 -0.138 0.000 2.986 145 T HA 0.277 4.627 4.350 0.000 0.000 0.264 145 T C 0.564 175.168 174.700 -0.160 0.000 0.964 145 T CA -0.082 61.942 62.100 -0.127 0.000 0.895 145 T CB -0.036 68.760 68.868 -0.120 0.000 1.163 145 T HN 0.185 nan 8.240 nan 0.000 0.517 146 L N 1.277 122.334 121.223 -0.277 0.000 2.319 146 L HA 0.688 5.028 4.340 0.000 0.000 0.267 146 L C -0.340 176.462 176.870 -0.114 0.000 1.011 146 L CA -1.205 53.450 54.840 -0.309 0.000 0.818 146 L CB 2.194 43.817 42.059 -0.726 0.000 1.316 146 L HN 0.189 nan 8.230 nan 0.000 0.432 147 E N 0.643 120.866 120.200 0.037 0.000 2.175 147 E HA 0.087 4.437 4.350 0.000 0.000 0.278 147 E C -1.106 175.690 176.600 0.326 0.000 0.969 147 E CA -0.647 55.849 56.400 0.161 0.000 0.796 147 E CB 1.366 31.121 29.700 0.092 0.000 1.104 147 E HN 0.435 nan 8.360 nan 0.000 0.395 148 D N 3.943 124.543 120.400 0.333 0.000 2.483 148 D HA 0.004 4.644 4.640 0.000 0.000 0.220 148 D C 1.040 177.417 176.300 0.128 0.000 1.173 148 D CA 0.004 54.110 54.000 0.177 0.000 0.964 148 D CB 0.577 41.358 40.800 -0.032 0.000 1.046 148 D HN 0.606 nan 8.370 nan 0.000 0.517 149 T N -0.144 114.477 114.554 0.112 0.000 2.759 149 T HA -0.128 4.222 4.350 0.000 0.000 0.269 149 T C 1.800 176.528 174.700 0.047 0.000 1.042 149 T CA 1.081 63.225 62.100 0.073 0.000 1.140 149 T CB -0.284 68.618 68.868 0.056 0.000 0.864 149 T HN 0.298 nan 8.240 nan 0.000 0.455 150 G N -0.402 108.417 108.800 0.031 0.000 2.985 150 G HA2 0.169 4.129 3.960 0.000 0.000 0.209 150 G HA3 0.169 4.129 3.960 0.000 0.000 0.209 150 G C 0.124 175.030 174.900 0.010 0.000 1.165 150 G CA -0.566 44.533 45.100 -0.001 0.000 0.776 150 G HN 0.711 nan 8.290 nan 0.000 0.541 151 Y N 1.537 121.802 120.300 -0.058 0.000 2.442 151 Y HA 0.403 4.957 4.550 0.006 0.000 0.330 151 Y C 0.215 176.090 175.900 -0.043 0.000 1.129 151 Y CA -0.189 57.874 58.100 -0.062 0.000 1.365 151 Y CB 0.558 38.982 38.460 -0.061 0.000 1.233 151 Y HN 0.040 nan 8.280 nan 0.000 0.529 152 Q N 4.332 123.584 119.800 -0.914 0.000 2.423 152 Q HA 0.234 4.574 4.340 0.000 0.000 0.278 152 Q C -0.043 175.391 176.000 -0.944 0.000 1.097 152 Q CA -0.548 54.783 55.803 -0.786 0.000 0.809 152 Q CB 2.349 30.881 28.738 -0.345 0.000 1.391 152 Q HN 0.784 nan 8.270 nan 0.000 0.428 153 V N 1.274 120.852 119.914 -0.560 0.000 3.510 153 V HA -0.054 4.066 4.120 0.000 0.000 0.270 153 V C 0.265 176.301 176.094 -0.097 0.000 1.201 153 V CA 0.902 63.028 62.300 -0.290 0.000 1.166 153 V CB -0.349 31.419 31.823 -0.091 0.000 0.825 153 V HN 0.708 nan 8.190 nan 0.000 0.484 154 E N -0.273 119.866 120.200 -0.102 0.000 2.318 154 E HA 0.600 4.950 4.350 0.000 0.000 0.265 154 E C -0.612 175.979 176.600 -0.015 0.000 1.069 154 E CA -0.580 55.794 56.400 -0.042 0.000 0.893 154 E CB 1.899 31.584 29.700 -0.025 0.000 1.076 154 E HN 0.110 nan 8.360 nan 0.000 0.414 155 V N 0.000 119.912 119.914 -0.003 0.000 2.409 155 V HA 0.000 4.120 4.120 0.000 0.000 0.244 155 V CA 0.000 62.305 62.300 0.008 0.000 1.235 155 V CB 0.000 31.836 31.823 0.022 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556