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 1wsh_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV XXXXXHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE QVE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.900 176.870 0.050 0.000 1.165 2 L CA 0.000 54.870 54.840 0.050 0.000 0.813 2 L CB 0.000 42.099 42.059 0.067 0.000 0.961 3 K N 1.674 122.102 120.400 0.045 0.000 2.524 3 K HA 0.085 4.412 4.320 0.011 0.000 0.279 3 K C -0.698 175.941 176.600 0.065 0.000 0.993 3 K CA 0.332 56.658 56.287 0.064 0.000 1.030 3 K CB 0.396 32.864 32.500 -0.054 0.000 0.891 3 K HN 0.569 nan 8.250 nan 0.000 0.488 4 Q N 1.696 121.574 119.800 0.129 0.000 2.271 4 Q HA 0.454 4.801 4.340 0.011 0.000 0.258 4 Q C -0.785 175.286 176.000 0.119 0.000 0.936 4 Q CA -0.701 55.146 55.803 0.073 0.000 0.909 4 Q CB 1.969 30.735 28.738 0.047 0.000 1.253 4 Q HN 0.239 nan 8.270 nan 0.000 0.440 5 V N 1.818 121.740 119.914 0.014 0.000 3.114 5 V HA 0.380 4.507 4.120 0.011 0.000 0.308 5 V C -1.205 174.819 176.094 -0.118 0.000 1.168 5 V CA -0.988 61.315 62.300 0.005 0.000 1.015 5 V CB 2.666 34.468 31.823 -0.034 0.000 1.050 5 V HN 0.731 nan 8.190 nan 0.000 0.433 6 E N 2.274 122.387 120.200 -0.144 0.000 2.222 6 E HA 0.752 5.108 4.350 0.011 0.000 0.267 6 E C -1.251 175.070 176.600 -0.465 0.000 0.884 6 E CA -0.321 55.873 56.400 -0.344 0.000 0.764 6 E CB 2.549 32.052 29.700 -0.329 0.000 1.169 6 E HN 0.521 nan 8.360 nan 0.000 0.413 7 I N 2.725 122.902 120.570 -0.656 0.000 2.545 7 I HA 0.446 4.622 4.170 0.011 0.000 0.292 7 I C -1.137 174.545 176.117 -0.725 0.000 1.040 7 I CA -0.857 60.130 61.300 -0.521 0.000 1.068 7 I CB 1.027 38.826 38.000 -0.336 0.000 1.251 7 I HN 0.389 nan 8.210 nan 0.000 0.424 8 F N 3.116 123.052 119.950 -0.024 0.000 2.520 8 F HA 0.659 5.191 4.527 0.008 0.000 0.322 8 F C 0.426 176.253 175.800 0.045 0.000 1.103 8 F CA -0.582 57.415 58.000 -0.005 0.000 0.926 8 F CB 2.275 41.273 39.000 -0.003 0.000 1.154 8 F HN 0.371 nan 8.300 nan 0.000 0.453 9 T N -1.197 113.489 114.554 0.220 0.000 2.864 9 T HA 0.761 5.118 4.350 0.011 0.000 0.299 9 T C -1.872 172.944 174.700 0.193 0.000 1.166 9 T CA -0.692 61.520 62.100 0.186 0.000 1.007 9 T CB 2.644 71.589 68.868 0.128 0.000 1.219 9 T HN 0.522 nan 8.240 nan 0.000 0.506 10 D N -1.178 119.335 120.400 0.188 0.000 2.747 10 D HA 0.518 5.165 4.640 0.011 0.000 0.218 10 D C -0.438 175.968 176.300 0.177 0.000 1.230 10 D CA -0.095 54.008 54.000 0.171 0.000 0.774 10 D CB 1.721 42.613 40.800 0.153 0.000 1.667 10 D HN 1.022 nan 8.370 nan 0.000 0.499 11 G N 0.262 109.151 108.800 0.149 0.000 2.489 11 G HA2 0.658 4.624 3.960 0.011 0.000 0.327 11 G HA3 0.658 4.624 3.960 0.011 0.000 0.327 11 G C -1.102 173.859 174.900 0.101 0.000 1.189 11 G CA -0.547 44.636 45.100 0.139 0.000 0.962 11 G HN 0.393 nan 8.290 nan 0.000 0.486 12 S N -1.743 114.006 115.700 0.082 0.000 2.535 12 S HA 0.538 5.014 4.470 0.011 0.000 0.272 12 S C -1.591 173.028 174.600 0.032 0.000 1.149 12 S CA -0.564 57.668 58.200 0.053 0.000 0.888 12 S CB 1.195 64.427 63.200 0.054 0.000 1.110 12 S HN 1.240 nan 8.310 nan 0.000 0.463 13 C N 5.440 124.748 119.300 0.013 0.000 2.782 13 C HA 0.524 4.990 4.460 0.011 0.000 0.328 13 C C 0.885 175.872 174.990 -0.006 0.000 1.145 13 C CA -0.614 58.400 59.018 -0.007 0.000 1.358 13 C CB 0.513 28.229 27.740 -0.039 0.000 1.841 13 C HN 1.016 nan 8.230 nan 0.000 0.477 14 L N 3.953 125.172 121.223 -0.006 0.000 2.552 14 L HA 0.319 4.665 4.340 0.011 0.000 0.227 14 L C 1.327 178.193 176.870 -0.007 0.000 1.146 14 L CA 1.089 55.928 54.840 -0.003 0.000 0.858 14 L CB -0.528 41.531 42.059 -0.001 0.000 0.969 14 L HN 0.895 nan 8.230 nan 0.000 0.451 15 G N -0.940 107.850 108.800 -0.018 0.000 2.706 15 G HA2 0.313 4.279 3.960 0.011 0.000 0.307 15 G HA3 0.313 4.279 3.960 0.011 0.000 0.307 15 G C -1.646 173.233 174.900 -0.034 0.000 1.307 15 G CA -0.415 44.674 45.100 -0.018 0.000 0.790 15 G HN -0.047 nan 8.290 nan 0.000 0.503 16 N N 0.955 119.638 118.700 -0.028 0.000 2.751 16 N HA 0.383 5.129 4.740 0.011 0.000 0.234 16 N C -2.441 173.065 175.510 -0.007 0.000 1.403 16 N CA -0.835 52.193 53.050 -0.037 0.000 0.747 16 N CB 1.305 39.780 38.487 -0.020 0.000 1.326 16 N HN 0.534 nan 8.380 nan 0.000 0.532 17 P HA 0.822 nan 4.420 nan 0.000 0.280 17 P C -0.058 177.203 177.300 -0.065 0.000 1.272 17 P CA -0.342 62.695 63.100 -0.105 0.000 0.819 17 P CB 1.710 33.321 31.700 -0.148 0.000 1.122 18 G N -0.759 107.983 108.800 -0.097 0.000 2.342 18 G HA2 0.401 4.367 3.960 0.011 0.000 0.297 18 G HA3 0.401 4.367 3.960 0.011 0.000 0.297 18 G C -3.418 171.458 174.900 -0.040 0.000 1.313 18 G CA -0.881 44.193 45.100 -0.044 0.000 0.830 18 G HN 0.277 nan 8.290 nan 0.000 0.506 19 P HA 0.421 nan 4.420 nan 0.000 0.264 19 P C 0.326 177.632 177.300 0.010 0.000 1.193 19 P CA 0.734 63.839 63.100 0.009 0.000 0.763 19 P CB 1.244 32.948 31.700 0.007 0.000 0.810 20 G N 1.244 110.069 108.800 0.042 0.000 2.725 20 G HA2 0.761 4.727 3.960 0.011 0.000 0.288 20 G HA3 0.761 4.727 3.960 0.011 0.000 0.288 20 G C -1.196 173.772 174.900 0.113 0.000 1.399 20 G CA -0.787 44.343 45.100 0.050 0.000 0.859 20 G HN 0.643 nan 8.290 nan 0.000 0.479 21 G N -1.656 107.205 108.800 0.102 0.000 2.660 21 G HA2 0.718 4.684 3.960 0.011 0.000 0.290 21 G HA3 0.718 4.684 3.960 0.011 0.000 0.290 21 G C -1.665 173.316 174.900 0.135 0.000 1.432 21 G CA -0.462 44.695 45.100 0.095 0.000 0.807 21 G HN 1.406 nan 8.290 nan 0.000 0.485 22 Y N -1.335 119.048 120.300 0.139 0.000 2.570 22 Y HA 0.875 5.431 4.550 0.011 0.000 0.345 22 Y C 0.045 176.018 175.900 0.120 0.000 1.014 22 Y CA -1.814 56.354 58.100 0.113 0.000 1.063 22 Y CB 1.959 40.483 38.460 0.105 0.000 1.272 22 Y HN 0.925 nan 8.280 nan 0.000 0.477 23 G N 0.450 109.482 108.800 0.387 0.000 2.719 23 G HA2 0.770 4.736 3.960 0.011 0.000 0.298 23 G HA3 0.770 4.736 3.960 0.011 0.000 0.298 23 G C -1.961 173.142 174.900 0.338 0.000 1.433 23 G CA -0.555 44.726 45.100 0.301 0.000 1.034 23 G HN 1.195 nan 8.290 nan 0.000 0.517 24 A N 1.622 124.668 122.820 0.377 0.000 2.572 24 A HA 0.869 5.195 4.320 0.011 0.000 0.295 24 A C -1.283 176.544 177.584 0.404 0.000 1.072 24 A CA -0.590 51.653 52.037 0.343 0.000 0.691 24 A CB 1.390 20.547 19.000 0.262 0.000 1.291 24 A HN 0.744 nan 8.150 nan 0.000 0.404 25 I N 1.512 122.297 120.570 0.360 0.000 2.499 25 I HA 0.370 4.546 4.170 0.011 0.000 0.288 25 I C -1.286 175.025 176.117 0.322 0.000 1.048 25 I CA -0.684 60.825 61.300 0.349 0.000 1.062 25 I CB 2.007 40.200 38.000 0.321 0.000 1.238 25 I HN 0.573 nan 8.210 nan 0.000 0.426 26 L N 7.351 128.764 121.223 0.317 0.000 2.287 26 L HA 0.573 4.919 4.340 0.011 0.000 0.287 26 L C -0.511 176.463 176.870 0.173 0.000 1.022 26 L CA -0.040 54.928 54.840 0.214 0.000 0.814 26 L CB 1.070 43.311 42.059 0.303 0.000 1.217 26 L HN 0.584 nan 8.230 nan 0.000 0.420 27 R N 4.383 124.964 120.500 0.135 0.000 2.534 27 R HA 0.384 4.730 4.340 0.011 0.000 0.301 27 R C -2.070 174.331 176.300 0.168 0.000 0.961 27 R CA -0.678 55.516 56.100 0.156 0.000 0.871 27 R CB 1.335 31.756 30.300 0.201 0.000 1.170 27 R HN 0.760 nan 8.270 nan 0.000 0.446 28 Y N 5.443 125.756 120.300 0.021 0.000 2.363 28 Y HA 0.198 4.754 4.550 0.010 0.000 0.325 28 Y C -0.228 175.678 175.900 0.010 0.000 0.984 28 Y CA -0.937 57.165 58.100 0.003 0.000 1.248 28 Y CB 0.845 39.304 38.460 -0.001 0.000 1.116 28 Y HN 0.759 nan 8.280 nan 0.000 0.470 29 R N 4.124 124.408 120.500 -0.360 0.000 2.544 29 R HA -0.246 4.100 4.340 0.011 0.000 0.227 29 R C 0.558 176.723 176.300 -0.224 0.000 0.776 29 R CA 1.285 57.175 56.100 -0.350 0.000 0.538 29 R CB -2.219 27.748 30.300 -0.554 0.000 1.265 29 R HN 1.418 nan 8.270 nan 0.000 0.528 30 G N 0.511 109.255 108.800 -0.093 0.000 4.244 30 G HA2 -0.338 3.628 3.960 0.011 0.000 0.222 30 G HA3 -0.338 3.628 3.960 0.011 0.000 0.222 30 G C 0.027 174.928 174.900 0.000 0.000 1.665 30 G CA -0.055 45.019 45.100 -0.044 0.000 1.315 30 G HN 0.596 nan 8.290 nan 0.000 0.637 31 R N 2.027 122.536 120.500 0.015 0.000 2.705 31 R HA 0.499 4.846 4.340 0.011 0.000 0.264 31 R C 0.317 176.664 176.300 0.078 0.000 0.988 31 R CA 1.114 57.251 56.100 0.061 0.000 1.103 31 R CB 0.161 30.532 30.300 0.119 0.000 0.950 31 R HN 0.661 nan 8.270 nan 0.000 0.427 32 E N 0.893 121.129 120.200 0.059 0.000 2.291 32 E HA 0.233 4.589 4.350 0.011 0.000 0.276 32 E C -1.297 175.312 176.600 0.014 0.000 0.896 32 E CA -0.625 55.812 56.400 0.062 0.000 0.774 32 E CB 1.139 30.870 29.700 0.052 0.000 1.227 32 E HN 0.315 nan 8.360 nan 0.000 0.413 33 K N 2.125 122.533 120.400 0.012 0.000 2.244 33 K HA 0.461 4.788 4.320 0.011 0.000 0.260 33 K C -0.948 175.491 176.600 -0.268 0.000 0.951 33 K CA -0.641 55.552 56.287 -0.156 0.000 0.826 33 K CB 2.104 34.535 32.500 -0.116 0.000 1.108 33 K HN 0.336 nan 8.250 nan 0.000 0.433 34 T N 2.758 117.041 114.554 -0.452 0.000 2.855 34 T HA 0.583 4.939 4.350 0.011 0.000 0.281 34 T C -0.859 173.488 174.700 -0.588 0.000 1.007 34 T CA -0.516 61.393 62.100 -0.318 0.000 1.009 34 T CB 0.370 69.159 68.868 -0.132 0.000 0.983 34 T HN 0.263 nan 8.240 nan 0.000 0.455 35 F N 1.352 121.375 119.950 0.122 0.000 2.578 35 F HA 0.693 5.226 4.527 0.010 0.000 0.311 35 F C 0.268 176.191 175.800 0.205 0.000 1.094 35 F CA -0.758 57.351 58.000 0.183 0.000 0.923 35 F CB 2.291 41.440 39.000 0.247 0.000 1.230 35 F HN 0.651 nan 8.300 nan 0.000 0.450 36 S N 1.465 117.308 115.700 0.239 0.000 2.580 36 S HA 0.929 5.405 4.470 0.011 0.000 0.281 36 S C -1.560 172.784 174.600 -0.426 0.000 1.129 36 S CA -0.547 57.535 58.200 -0.197 0.000 0.862 36 S CB 1.497 64.644 63.200 -0.087 0.000 1.090 36 S HN 1.587 nan 8.310 nan 0.000 0.451 37 A N 0.728 123.043 122.820 -0.841 0.000 2.605 37 A HA 0.939 5.265 4.320 0.011 0.000 0.294 37 A C -0.212 177.117 177.584 -0.425 0.000 1.062 37 A CA -0.363 51.359 52.037 -0.524 0.000 0.682 37 A CB 1.022 19.803 19.000 -0.365 0.000 1.278 37 A HN 2.013 nan 8.150 nan 0.000 0.410 38 G N -0.146 108.435 108.800 -0.366 0.000 2.495 38 G HA2 0.630 4.596 3.960 0.011 0.000 0.318 38 G HA3 0.630 4.596 3.960 0.011 0.000 0.318 38 G C -1.570 173.113 174.900 -0.361 0.000 1.257 38 G CA -0.368 44.611 45.100 -0.202 0.000 0.962 38 G HN 0.503 nan 8.290 nan 0.000 0.483 39 Y N 0.352 120.631 120.300 -0.035 0.000 2.429 39 Y HA 0.337 4.893 4.550 0.011 0.000 0.342 39 Y C 1.867 177.754 175.900 -0.021 0.000 1.004 39 Y CA -0.421 57.670 58.100 -0.014 0.000 1.075 39 Y CB 2.331 40.792 38.460 0.002 0.000 1.214 39 Y HN 0.687 nan 8.280 nan 0.000 0.455 40 T N -1.009 113.609 114.554 0.106 0.000 2.759 40 T HA -0.129 4.228 4.350 0.011 0.000 0.269 40 T C 0.700 175.435 174.700 0.059 0.000 1.042 40 T CA 1.134 63.271 62.100 0.061 0.000 1.140 40 T CB 0.062 68.959 68.868 0.048 0.000 0.864 40 T HN 0.556 nan 8.240 nan 0.000 0.455 41 R N 0.155 120.700 120.500 0.075 0.000 2.605 41 R HA 0.484 4.830 4.340 0.011 0.000 0.291 41 R C -1.276 174.964 176.300 -0.101 0.000 1.226 41 R CA -0.137 55.970 56.100 0.013 0.000 0.981 41 R CB 1.780 32.126 30.300 0.075 0.000 1.215 41 R HN 0.272 nan 8.270 nan 0.000 0.428 42 T N 0.481 114.881 114.554 -0.257 0.000 2.612 42 T HA 0.548 4.905 4.350 0.011 0.000 0.296 42 T C -1.253 173.125 174.700 -0.537 0.000 1.148 42 T CA -0.145 61.660 62.100 -0.492 0.000 1.077 42 T CB 1.580 70.294 68.868 -0.256 0.000 1.591 42 T HN 0.582 nan 8.240 nan 0.000 0.479 43 T N -0.985 113.305 114.554 -0.440 0.000 2.906 43 T HA 0.425 4.782 4.350 0.011 0.000 0.295 43 T C 0.817 175.413 174.700 -0.174 0.000 1.075 43 T CA -0.600 61.322 62.100 -0.296 0.000 1.005 43 T CB 1.419 70.112 68.868 -0.290 0.000 1.136 43 T HN 0.665 nan 8.240 nan 0.000 0.498 44 N N 1.172 119.803 118.700 -0.114 0.000 2.149 44 N HA -0.176 4.570 4.740 0.011 0.000 0.188 44 N C 1.622 177.096 175.510 -0.060 0.000 1.019 44 N CA 1.542 54.559 53.050 -0.055 0.000 0.857 44 N CB -0.182 38.291 38.487 -0.023 0.000 0.997 44 N HN 0.667 nan 8.380 nan 0.000 0.426 45 N N 0.004 118.616 118.700 -0.148 0.000 2.084 45 N HA -0.116 4.630 4.740 0.011 0.000 0.190 45 N C 1.681 177.125 175.510 -0.110 0.000 1.030 45 N CA 0.861 53.777 53.050 -0.223 0.000 0.849 45 N CB 0.004 38.053 38.487 -0.729 0.000 1.012 45 N HN 0.229 nan 8.380 nan 0.000 0.423 46 R N 0.239 120.650 120.500 -0.148 0.000 2.096 46 R HA -0.002 4.345 4.340 0.011 0.000 0.235 46 R C 2.069 178.293 176.300 -0.126 0.000 1.127 46 R CA 1.010 57.028 56.100 -0.137 0.000 0.968 46 R CB -0.095 30.110 30.300 -0.158 0.000 0.861 46 R HN 0.271 nan 8.270 nan 0.000 0.440 47 M N -0.071 119.481 119.600 -0.081 0.000 2.175 47 M HA -0.040 4.447 4.480 0.011 0.000 0.264 47 M C 2.400 178.723 176.300 0.038 0.000 1.063 47 M CA 1.292 56.600 55.300 0.013 0.000 1.119 47 M CB -0.870 31.773 32.600 0.073 0.000 1.377 47 M HN 0.165 nan 8.290 nan 0.000 0.415 48 A N 0.428 123.272 122.820 0.040 0.000 1.902 48 A HA -0.112 4.215 4.320 0.011 0.000 0.217 48 A C 2.311 179.910 177.584 0.025 0.000 1.181 48 A CA 1.244 53.329 52.037 0.080 0.000 0.623 48 A CB -0.836 18.248 19.000 0.139 0.000 0.818 48 A HN 0.454 nan 8.150 nan 0.000 0.443 49 L N -1.041 120.150 121.223 -0.054 0.000 2.027 49 L HA -0.197 4.150 4.340 0.011 0.000 0.206 49 L C 2.914 179.676 176.870 -0.179 0.000 1.074 49 L CA 1.353 56.096 54.840 -0.160 0.000 0.745 49 L CB -0.508 41.352 42.059 -0.332 0.000 0.898 49 L HN 0.399 nan 8.230 nan 0.000 0.433 50 M N -0.474 118.990 119.600 -0.226 0.000 2.082 50 M HA -0.251 4.235 4.480 0.011 0.000 0.258 50 M C 2.580 178.546 176.300 -0.557 0.000 1.069 50 M CA 2.026 57.095 55.300 -0.385 0.000 1.102 50 M CB -0.773 31.581 32.600 -0.410 0.000 1.336 50 M HN 0.366 nan 8.290 nan 0.000 0.404 51 A N 0.421 122.998 122.820 -0.404 0.000 1.908 51 A HA -0.095 4.231 4.320 0.011 0.000 0.218 51 A C 2.392 179.861 177.584 -0.193 0.000 1.181 51 A CA 2.232 54.105 52.037 -0.272 0.000 0.627 51 A CB -0.908 18.116 19.000 0.039 0.000 0.818 51 A HN 0.530 nan 8.150 nan 0.000 0.445 52 A N -0.227 122.531 122.820 -0.104 0.000 1.873 52 A HA -0.011 4.315 4.320 0.011 0.000 0.215 52 A C 2.138 179.645 177.584 -0.128 0.000 1.186 52 A CA 1.367 53.370 52.037 -0.058 0.000 0.616 52 A CB -0.585 18.481 19.000 0.109 0.000 0.823 52 A HN 0.485 nan 8.150 nan 0.000 0.442 53 I N -0.313 120.167 120.570 -0.149 0.000 2.127 53 I HA -0.252 3.925 4.170 0.011 0.000 0.241 53 I C 2.389 178.372 176.117 -0.224 0.000 1.075 53 I CA 1.448 62.658 61.300 -0.151 0.000 1.334 53 I CB -0.460 37.445 38.000 -0.158 0.000 1.040 53 I HN 0.157 nan 8.210 nan 0.000 0.405 54 V N 1.059 120.769 119.914 -0.341 0.000 2.287 54 V HA -0.316 3.811 4.120 0.011 0.000 0.248 54 V C 2.705 178.411 176.094 -0.647 0.000 1.053 54 V CA 2.089 64.130 62.300 -0.431 0.000 1.027 54 V CB -1.063 30.475 31.823 -0.475 0.000 0.646 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 A N -0.392 122.038 122.820 -0.650 0.000 1.902 55 A HA -0.146 4.181 4.320 0.011 0.000 0.217 55 A C 2.224 179.577 177.584 -0.385 0.000 1.181 55 A CA 1.778 53.417 52.037 -0.664 0.000 0.623 55 A CB -0.532 18.270 19.000 -0.330 0.000 0.818 55 A HN 0.496 nan 8.150 nan 0.000 0.443 56 L N -0.658 120.402 121.223 -0.272 0.000 2.046 56 L HA -0.188 4.158 4.340 0.011 0.000 0.208 56 L C 2.482 179.304 176.870 -0.081 0.000 1.077 56 L CA 1.566 56.299 54.840 -0.179 0.000 0.747 56 L CB -0.559 41.450 42.059 -0.084 0.000 0.896 56 L HN 0.471 nan 8.230 nan 0.000 0.432 57 E N 0.030 120.170 120.200 -0.099 0.000 2.338 57 E HA -0.137 4.219 4.350 0.011 0.000 0.197 57 E C 2.103 178.677 176.600 -0.043 0.000 1.007 57 E CA 0.765 57.141 56.400 -0.040 0.000 0.849 57 E CB -0.054 29.610 29.700 -0.060 0.000 0.774 57 E HN 0.479 nan 8.360 nan 0.000 0.506 58 A N 1.046 123.800 122.820 -0.109 0.000 2.119 58 A HA -0.003 4.323 4.320 0.011 0.000 0.217 58 A C 1.111 178.698 177.584 0.005 0.000 1.153 58 A CA 0.215 52.239 52.037 -0.022 0.000 0.692 58 A CB -0.250 18.761 19.000 0.018 0.000 0.799 58 A HN 0.086 nan 8.150 nan 0.000 0.458 59 L N 0.297 121.502 121.223 -0.030 0.000 2.416 59 L HA 0.133 4.479 4.340 0.011 0.000 0.272 59 L C 0.751 177.640 176.870 0.032 0.000 1.161 59 L CA -0.472 54.349 54.840 -0.031 0.000 0.845 59 L CB 0.600 42.574 42.059 -0.142 0.000 1.119 59 L HN 0.088 nan 8.230 nan 0.000 0.464 60 K N 2.754 123.148 120.400 -0.009 0.000 2.372 60 K HA 0.172 4.499 4.320 0.011 0.000 0.200 60 K C -0.131 176.438 176.600 -0.052 0.000 1.022 60 K CA 0.155 56.429 56.287 -0.023 0.000 1.125 60 K CB 0.276 32.753 32.500 -0.038 0.000 0.855 60 K HN 0.760 nan 8.250 nan 0.000 0.524 61 E N -1.330 118.854 120.200 -0.026 0.000 2.416 61 E HA 0.242 4.598 4.350 0.011 0.000 0.280 61 E C -1.262 175.367 176.600 0.048 0.000 1.055 61 E CA -0.862 55.479 56.400 -0.098 0.000 0.825 61 E CB 0.456 30.096 29.700 -0.101 0.000 1.312 61 E HN 0.107 nan 8.360 nan 0.000 0.452 62 H N -0.186 118.921 119.070 0.062 0.000 3.138 62 H HA 0.210 4.772 4.556 0.011 0.000 0.275 62 H C -0.515 174.902 175.328 0.148 0.000 0.997 62 H CA -0.238 55.870 56.048 0.100 0.000 1.460 62 H CB 0.186 29.953 29.762 0.008 0.000 1.524 62 H HN 0.326 nan 8.280 nan 0.000 0.532 63 C N 2.799 122.350 119.300 0.418 0.000 2.595 63 C HA 0.252 4.718 4.460 0.011 0.000 0.338 63 C C 0.452 175.478 174.990 0.061 0.000 1.219 63 C CA -0.841 58.245 59.018 0.115 0.000 1.811 63 C CB 1.602 29.289 27.740 -0.089 0.000 2.313 63 C HN 0.786 nan 8.230 nan 0.000 0.499 64 E N 1.100 121.297 120.200 -0.006 0.000 2.081 64 E HA 0.522 4.878 4.350 0.011 0.000 0.281 64 E C -1.430 175.108 176.600 -0.103 0.000 0.986 64 E CA -0.056 56.322 56.400 -0.036 0.000 0.796 64 E CB 0.740 30.427 29.700 -0.022 0.000 1.085 64 E HN 0.513 nan 8.360 nan 0.000 0.398 65 V N 6.408 126.225 119.914 -0.162 0.000 2.495 65 V HA 0.381 4.508 4.120 0.011 0.000 0.298 65 V C 0.085 175.991 176.094 -0.313 0.000 1.031 65 V CA -0.734 61.412 62.300 -0.257 0.000 0.871 65 V CB 1.683 33.300 31.823 -0.343 0.000 0.988 65 V HN 0.654 nan 8.190 nan 0.000 0.432 66 I N 5.542 125.918 120.570 -0.324 0.000 2.337 66 I HA 0.395 4.571 4.170 0.011 0.000 0.285 66 I C -0.492 175.346 176.117 -0.464 0.000 1.041 66 I CA -0.178 60.913 61.300 -0.349 0.000 1.199 66 I CB 1.219 39.062 38.000 -0.262 0.000 1.370 66 I HN 0.407 nan 8.210 nan 0.000 0.470 67 L N 5.930 126.818 121.223 -0.558 0.000 2.265 67 L HA 0.404 4.750 4.340 0.011 0.000 0.289 67 L C 0.201 176.844 176.870 -0.379 0.000 1.033 67 L CA -0.081 54.417 54.840 -0.571 0.000 0.814 67 L CB 1.387 42.926 42.059 -0.867 0.000 1.203 67 L HN 0.534 nan 8.230 nan 0.000 0.423 68 S N 3.529 119.063 115.700 -0.277 0.000 2.457 68 S HA 0.597 5.074 4.470 0.011 0.000 0.289 68 S C -0.439 174.217 174.600 0.095 0.000 1.163 68 S CA -0.252 57.907 58.200 -0.067 0.000 1.078 68 S CB 1.014 64.221 63.200 0.012 0.000 0.987 68 S HN 0.727 nan 8.310 nan 0.000 0.482 69 T N 2.435 117.110 114.554 0.201 0.000 3.041 69 T HA 0.362 4.718 4.350 0.011 0.000 0.321 69 T C -0.612 174.297 174.700 0.349 0.000 1.184 69 T CA -0.611 61.665 62.100 0.294 0.000 1.050 69 T CB 1.188 70.291 68.868 0.391 0.000 1.159 69 T HN 0.699 nan 8.240 nan 0.000 0.469 70 D N 1.911 122.474 120.400 0.272 0.000 2.349 70 D HA 0.202 4.848 4.640 0.011 0.000 0.214 70 D C 0.764 177.190 176.300 0.211 0.000 1.063 70 D CA -0.192 53.952 54.000 0.240 0.000 0.847 70 D CB 0.311 41.218 40.800 0.179 0.000 0.933 70 D HN 0.326 nan 8.370 nan 0.000 0.513 71 S N 0.462 116.302 115.700 0.235 0.000 2.465 71 S HA -0.013 4.463 4.470 0.011 0.000 0.280 71 S C 1.128 175.807 174.600 0.133 0.000 1.232 71 S CA -0.437 57.881 58.200 0.197 0.000 1.066 71 S CB 0.631 63.968 63.200 0.230 0.000 0.929 71 S HN 0.059 nan 8.310 nan 0.000 0.494 72 Q N 3.781 123.634 119.800 0.087 0.000 2.311 72 Q HA -0.067 4.280 4.340 0.011 0.000 0.203 72 Q C 1.178 177.172 176.000 -0.011 0.000 0.954 72 Q CA 1.003 56.784 55.803 -0.036 0.000 0.885 72 Q CB -0.332 28.401 28.738 -0.009 0.000 0.963 72 Q HN 0.995 nan 8.270 nan 0.000 0.471 73 Y N 0.842 121.167 120.300 0.043 0.000 2.200 73 Y HA -0.176 4.380 4.550 0.011 0.000 0.290 73 Y C 2.061 178.093 175.900 0.220 0.000 1.137 73 Y CA 1.018 59.227 58.100 0.182 0.000 1.163 73 Y CB -0.154 38.454 38.460 0.247 0.000 0.988 73 Y HN -0.164 nan 8.280 nan 0.000 0.518 74 V N 1.065 121.044 119.914 0.108 0.000 2.358 74 V HA -0.270 3.857 4.120 0.011 0.000 0.246 74 V C 2.541 178.507 176.094 -0.212 0.000 1.047 74 V CA 2.149 64.496 62.300 0.078 0.000 1.035 74 V CB -0.768 31.156 31.823 0.167 0.000 0.658 74 V HN 0.350 nan 8.190 nan 0.000 0.452 75 R N -0.170 119.999 120.500 -0.552 0.000 2.096 75 R HA -0.249 4.098 4.340 0.011 0.000 0.240 75 R C 2.382 178.068 176.300 -1.024 0.000 1.139 75 R CA 2.160 57.402 56.100 -1.431 0.000 0.952 75 R CB -0.242 29.131 30.300 -1.545 0.000 0.854 75 R HN 0.596 nan 8.270 nan 0.000 0.436 76 Q N -0.946 118.333 119.800 -0.868 0.000 2.020 76 Q HA -0.107 4.239 4.340 0.011 0.000 0.202 76 Q C 2.164 177.296 176.000 -1.446 0.000 0.982 76 Q CA 1.538 56.611 55.803 -1.217 0.000 0.838 76 Q CB -0.309 27.507 28.738 -1.538 0.000 0.899 76 Q HN 0.591 nan 8.270 nan 0.000 0.423 77 G N 1.375 109.493 108.800 -1.137 0.000 2.476 77 G HA2 -0.254 3.712 3.960 0.011 0.000 0.218 77 G HA3 -0.254 3.712 3.960 0.011 0.000 0.218 77 G C 1.392 175.916 174.900 -0.627 0.000 1.164 77 G CA 0.804 45.359 45.100 -0.908 0.000 0.768 77 G HN 0.152 nan 8.290 nan 0.000 0.560 78 I N 1.929 122.263 120.570 -0.394 0.000 2.090 78 I HA -0.148 4.029 4.170 0.011 0.000 0.236 78 I C 3.135 179.062 176.117 -0.317 0.000 1.064 78 I CA 2.104 63.231 61.300 -0.288 0.000 1.324 78 I CB -1.683 36.051 38.000 -0.443 0.000 1.044 78 I HN 0.380 nan 8.210 nan 0.000 0.399 79 T N -2.099 112.209 114.554 -0.410 0.000 3.113 79 T HA -0.034 4.322 4.350 0.011 0.000 0.263 79 T C 1.400 175.861 174.700 -0.399 0.000 1.143 79 T CA 0.921 62.819 62.100 -0.338 0.000 1.090 79 T CB 0.203 68.865 68.868 -0.342 0.000 0.922 79 T HN 0.485 nan 8.240 nan 0.000 0.521 80 Q N -1.621 117.841 119.800 -0.564 0.000 2.170 80 Q HA 0.222 4.568 4.340 0.011 0.000 0.165 80 Q C 1.630 177.320 176.000 -0.516 0.000 0.599 80 Q CA -0.346 55.124 55.803 -0.555 0.000 0.844 80 Q CB 0.086 28.375 28.738 -0.749 0.000 1.139 80 Q HN 0.387 nan 8.270 nan 0.000 0.388 81 W N 1.811 122.645 121.300 -0.776 0.000 2.379 81 W HA -0.006 4.663 4.660 0.015 0.000 0.307 81 W C 2.028 177.708 176.519 -1.398 0.000 1.200 81 W CA 0.378 56.891 57.345 -1.387 0.000 1.297 81 W CB -0.979 27.171 29.460 -2.184 0.000 1.140 81 W HN 0.227 nan 8.180 nan 0.000 0.507 82 I N 0.376 120.540 120.570 -0.677 0.000 2.236 82 I HA -0.417 3.760 4.170 0.011 0.000 0.249 82 I C 2.698 178.693 176.117 -0.202 0.000 1.102 82 I CA 2.368 63.555 61.300 -0.189 0.000 1.365 82 I CB -0.378 37.635 38.000 0.021 0.000 1.051 82 I HN -0.042 nan 8.210 nan 0.000 0.420 83 H N 1.473 120.365 119.070 -0.296 0.000 2.270 83 H HA -0.168 4.395 4.556 0.012 0.000 0.299 83 H C 2.031 177.206 175.328 -0.255 0.000 1.077 83 H CA 2.382 58.292 56.048 -0.231 0.000 1.294 83 H CB -0.317 29.327 29.762 -0.197 0.000 1.371 83 H HN 0.351 nan 8.280 nan 0.000 0.491 84 N N -0.028 118.384 118.700 -0.481 0.000 2.069 84 N HA -0.192 4.554 4.740 0.011 0.000 0.191 84 N C 1.935 177.238 175.510 -0.345 0.000 1.031 84 N CA 1.312 54.081 53.050 -0.468 0.000 0.852 84 N CB -0.624 37.652 38.487 -0.352 0.000 1.018 84 N HN 0.462 nan 8.380 nan 0.000 0.423 85 W N 2.012 123.066 121.300 -0.410 0.000 2.302 85 W HA -0.139 4.528 4.660 0.012 0.000 0.320 85 W C 2.266 178.291 176.519 -0.823 0.000 1.241 85 W CA 0.848 57.874 57.345 -0.532 0.000 1.264 85 W CB -0.960 28.158 29.460 -0.570 0.000 1.154 85 W HN 0.204 nan 8.180 nan 0.000 0.483 86 K N -0.132 119.789 120.400 -0.799 0.000 2.063 86 K HA -0.064 4.263 4.320 0.011 0.000 0.208 86 K C 1.911 178.267 176.600 -0.407 0.000 1.048 86 K CA 1.548 57.356 56.287 -0.798 0.000 0.928 86 K CB -0.625 31.571 32.500 -0.506 0.000 0.713 86 K HN -0.005 nan 8.250 nan 0.000 0.442 87 A N 1.332 123.937 122.820 -0.358 0.000 2.250 87 A HA -0.026 4.300 4.320 0.011 0.000 0.208 87 A C 0.843 178.318 177.584 -0.181 0.000 1.254 87 A CA 0.510 52.392 52.037 -0.259 0.000 0.858 87 A CB -0.244 18.551 19.000 -0.342 0.000 0.820 87 A HN 0.245 nan 8.150 nan 0.000 0.484 88 R N -1.772 118.627 120.500 -0.168 0.000 2.518 88 R HA 0.240 4.587 4.340 0.011 0.000 0.419 88 R C 0.764 177.039 176.300 -0.041 0.000 0.902 88 R CA 0.250 56.300 56.100 -0.083 0.000 1.146 88 R CB 0.230 30.499 30.300 -0.051 0.000 1.652 88 R HN 0.603 nan 8.270 nan 0.000 0.555 89 G N 1.521 110.285 108.800 -0.061 0.000 2.273 89 G HA2 -0.279 3.687 3.960 0.011 0.000 0.280 89 G HA3 -0.279 3.687 3.960 0.011 0.000 0.280 89 G C -0.352 174.654 174.900 0.178 0.000 1.047 89 G CA 0.274 45.407 45.100 0.055 0.000 0.869 89 G HN 0.511 nan 8.290 nan 0.000 0.502 90 W N -1.914 119.399 121.300 0.022 0.000 5.566 90 W HA -0.139 4.527 4.660 0.010 0.000 0.432 90 W C 0.630 177.099 176.519 -0.083 0.000 1.749 90 W CA 1.173 58.501 57.345 -0.029 0.000 0.922 90 W CB -1.197 28.225 29.460 -0.063 0.000 2.934 90 W HN 0.549 nan 8.180 nan 0.000 1.206 91 K N -0.252 120.210 120.400 0.103 0.000 2.527 91 K HA 0.458 4.784 4.320 0.011 0.000 0.260 91 K C 0.748 177.420 176.600 0.120 0.000 0.937 91 K CA -0.490 55.834 56.287 0.063 0.000 0.826 91 K CB 1.957 34.486 32.500 0.047 0.000 1.359 91 K HN -0.019 nan 8.250 nan 0.000 0.434 92 T N -1.363 113.240 114.554 0.082 0.000 2.895 92 T HA 0.034 4.390 4.350 0.011 0.000 0.386 92 T C 1.327 176.073 174.700 0.076 0.000 1.112 92 T CA 0.394 62.570 62.100 0.126 0.000 1.070 92 T CB 0.124 69.023 68.868 0.051 0.000 1.319 92 T HN 0.616 nan 8.240 nan 0.000 0.519 93 A N -0.198 122.642 122.820 0.034 0.000 2.169 93 A HA 0.144 4.471 4.320 0.011 0.000 0.212 93 A C 1.407 178.991 177.584 0.000 0.000 1.153 93 A CA 0.487 52.526 52.037 0.004 0.000 0.756 93 A CB -0.294 18.697 19.000 -0.014 0.000 0.813 93 A HN 0.789 nan 8.150 nan 0.000 0.471 94 D N 0.125 120.527 120.400 0.003 0.000 2.525 94 D HA 0.122 4.769 4.640 0.011 0.000 0.229 94 D C -0.134 176.166 176.300 0.001 0.000 1.202 94 D CA -0.133 53.866 54.000 -0.001 0.000 0.828 94 D CB 0.362 41.159 40.800 -0.005 0.000 1.008 94 D HN 0.075 nan 8.370 nan 0.000 0.493 95 K N 0.205 120.609 120.400 0.006 0.000 3.193 95 K HA -0.209 4.118 4.320 0.011 0.000 0.294 95 K C 0.023 176.627 176.600 0.006 0.000 1.185 95 K CA 0.847 57.138 56.287 0.007 0.000 0.866 95 K CB -1.709 30.792 32.500 0.002 0.000 1.227 95 K HN 0.396 nan 8.250 nan 0.000 0.467 96 K N 0.698 121.100 120.400 0.003 0.000 2.098 96 K HA 0.354 4.680 4.320 0.011 0.000 0.258 96 K C -2.461 174.132 176.600 -0.012 0.000 0.973 96 K CA -2.152 54.132 56.287 -0.006 0.000 0.898 96 K CB 0.880 33.373 32.500 -0.011 0.000 1.057 96 K HN -0.239 nan 8.250 nan 0.000 0.447 97 P HA -0.108 nan 4.420 nan 0.000 0.266 97 P C -0.748 176.504 177.300 -0.080 0.000 1.193 97 P CA -0.291 62.783 63.100 -0.043 0.000 0.770 97 P CB 0.413 32.087 31.700 -0.044 0.000 0.836 98 V N -0.514 119.308 119.914 -0.153 0.000 2.481 98 V HA 0.478 4.604 4.120 0.011 0.000 0.286 98 V C -0.087 175.894 176.094 -0.189 0.000 1.042 98 V CA -1.250 60.886 62.300 -0.275 0.000 0.928 98 V CB 0.874 32.234 31.823 -0.772 0.000 0.986 98 V HN 0.373 nan 8.190 nan 0.000 0.462 99 K N 3.596 123.937 120.400 -0.099 0.000 2.382 99 K HA 0.316 4.642 4.320 0.011 0.000 0.275 99 K C 0.297 176.963 176.600 0.110 0.000 1.009 99 K CA 0.304 56.596 56.287 0.009 0.000 0.970 99 K CB -0.446 32.092 32.500 0.063 0.000 0.934 99 K HN 0.753 nan 8.250 nan 0.000 0.479 100 N N 0.169 118.919 118.700 0.084 0.000 2.747 100 N HA -0.180 4.566 4.740 0.011 0.000 0.249 100 N C 0.519 176.076 175.510 0.079 0.000 1.107 100 N CA 0.863 53.969 53.050 0.093 0.000 0.707 100 N CB -1.687 36.901 38.487 0.168 0.000 1.054 100 N HN 0.467 nan 8.380 nan 0.000 0.555 101 V N 1.052 120.949 119.914 -0.028 0.000 2.594 101 V HA -0.255 3.872 4.120 0.011 0.000 0.253 101 V C 2.173 178.134 176.094 -0.223 0.000 1.069 101 V CA 2.662 64.867 62.300 -0.158 0.000 1.082 101 V CB -0.102 31.591 31.823 -0.218 0.000 0.680 101 V HN 0.495 nan 8.190 nan 0.000 0.469 102 D N -0.402 119.907 120.400 -0.152 0.000 2.144 102 D HA -0.227 4.419 4.640 0.011 0.000 0.199 102 D C 1.985 178.193 176.300 -0.153 0.000 0.984 102 D CA 1.852 55.761 54.000 -0.153 0.000 0.834 102 D CB -0.432 40.307 40.800 -0.102 0.000 0.955 102 D HN 0.517 nan 8.370 nan 0.000 0.465 103 L N -1.497 119.637 121.223 -0.147 0.000 2.168 103 L HA 0.081 4.427 4.340 0.011 0.000 0.203 103 L C 2.708 179.486 176.870 -0.154 0.000 1.078 103 L CA 0.429 55.159 54.840 -0.183 0.000 0.780 103 L CB -0.550 41.355 42.059 -0.257 0.000 0.939 103 L HN 0.014 nan 8.230 nan 0.000 0.451 104 W N 0.869 122.119 121.300 -0.084 0.000 2.342 104 W HA -0.205 4.460 4.660 0.009 0.000 0.297 104 W C 2.736 179.165 176.519 -0.150 0.000 1.213 104 W CA 0.821 58.163 57.345 -0.006 0.000 1.251 104 W CB -0.091 29.399 29.460 0.051 0.000 1.136 104 W HN 0.192 nan 8.180 nan 0.000 0.526 105 Q N -0.225 119.396 119.800 -0.298 0.000 2.119 105 Q HA -0.149 4.197 4.340 0.011 0.000 0.201 105 Q C 2.196 178.134 176.000 -0.104 0.000 0.972 105 Q CA 1.196 56.708 55.803 -0.485 0.000 0.847 105 Q CB -0.306 28.004 28.738 -0.713 0.000 0.903 105 Q HN 0.341 nan 8.270 nan 0.000 0.433 106 R N 0.093 120.545 120.500 -0.081 0.000 2.092 106 R HA -0.115 4.232 4.340 0.011 0.000 0.231 106 R C 2.229 178.557 176.300 0.047 0.000 1.119 106 R CA 0.819 56.903 56.100 -0.027 0.000 0.970 106 R CB -0.233 30.031 30.300 -0.060 0.000 0.864 106 R HN 0.154 nan 8.270 nan 0.000 0.440 107 L N 1.179 122.456 121.223 0.089 0.000 2.093 107 L HA -0.135 4.211 4.340 0.011 0.000 0.208 107 L C 1.610 178.652 176.870 0.286 0.000 1.085 107 L CA 1.949 56.896 54.840 0.180 0.000 0.755 107 L CB -0.494 41.686 42.059 0.201 0.000 0.904 107 L HN 0.050 nan 8.230 nan 0.000 0.435 108 D N -0.693 119.918 120.400 0.351 0.000 2.144 108 D HA -0.160 4.486 4.640 0.011 0.000 0.200 108 D C 2.121 178.584 176.300 0.273 0.000 0.978 108 D CA 1.308 55.550 54.000 0.404 0.000 0.833 108 D CB 0.059 41.229 40.800 0.616 0.000 0.961 108 D HN 0.422 nan 8.370 nan 0.000 0.470 109 A N 0.508 123.446 122.820 0.195 0.000 1.877 109 A HA 0.057 4.384 4.320 0.011 0.000 0.216 109 A C 2.397 180.040 177.584 0.099 0.000 1.186 109 A CA 2.074 54.187 52.037 0.127 0.000 0.620 109 A CB -1.142 17.904 19.000 0.076 0.000 0.822 109 A HN 0.321 nan 8.150 nan 0.000 0.443 110 A N -0.232 122.653 122.820 0.110 0.000 1.933 110 A HA -0.038 4.288 4.320 0.011 0.000 0.218 110 A C 2.122 179.791 177.584 0.141 0.000 1.175 110 A CA 1.475 53.579 52.037 0.111 0.000 0.628 110 A CB -0.602 18.465 19.000 0.113 0.000 0.814 110 A HN 0.487 nan 8.150 nan 0.000 0.444 111 L N -0.860 120.472 121.223 0.182 0.000 2.141 111 L HA -0.092 4.255 4.340 0.011 0.000 0.209 111 L C 2.622 179.557 176.870 0.109 0.000 1.094 111 L CA 0.926 55.883 54.840 0.195 0.000 0.763 111 L CB -0.675 41.563 42.059 0.298 0.000 0.908 111 L HN 0.489 nan 8.230 nan 0.000 0.437 112 G N -1.287 107.562 108.800 0.081 0.000 2.598 112 G HA2 -0.144 3.822 3.960 0.011 0.000 0.215 112 G HA3 -0.144 3.822 3.960 0.011 0.000 0.215 112 G C 1.521 176.374 174.900 -0.079 0.000 1.131 112 G CA 0.001 45.115 45.100 0.023 0.000 0.785 112 G HN 0.284 nan 8.290 nan 0.000 0.539 113 Q N -0.321 119.382 119.800 -0.160 0.000 2.302 113 Q HA 0.081 4.427 4.340 0.011 0.000 0.202 113 Q C 0.301 175.941 176.000 -0.601 0.000 0.936 113 Q CA 0.690 56.264 55.803 -0.383 0.000 0.886 113 Q CB 0.342 28.754 28.738 -0.544 0.000 0.986 113 Q HN 0.572 nan 8.270 nan 0.000 0.487 114 H N -0.958 118.117 119.070 0.008 0.000 2.908 114 H HA 0.305 4.867 4.556 0.010 0.000 0.350 114 H C -0.809 174.490 175.328 -0.049 0.000 1.217 114 H CA -0.681 55.354 56.048 -0.021 0.000 1.168 114 H CB 0.997 30.735 29.762 -0.040 0.000 1.891 114 H HN -0.081 nan 8.280 nan 0.000 0.566 115 Q N 1.946 121.791 119.800 0.076 0.000 2.421 115 Q HA 0.267 4.614 4.340 0.011 0.000 0.242 115 Q C -1.007 174.967 176.000 -0.044 0.000 1.024 115 Q CA -0.592 55.216 55.803 0.007 0.000 0.891 115 Q CB 0.118 28.851 28.738 -0.008 0.000 1.222 115 Q HN 0.334 nan 8.270 nan 0.000 0.483 116 I N 3.767 124.293 120.570 -0.072 0.000 2.353 116 I HA 0.293 4.469 4.170 0.011 0.000 0.293 116 I C -0.049 175.910 176.117 -0.264 0.000 0.992 116 I CA -0.237 60.905 61.300 -0.263 0.000 1.268 116 I CB 1.302 39.050 38.000 -0.419 0.000 1.387 116 I HN 0.563 nan 8.210 nan 0.000 0.478 117 K N 6.691 126.878 120.400 -0.355 0.000 2.449 117 K HA 0.312 4.639 4.320 0.011 0.000 0.257 117 K C -1.458 174.908 176.600 -0.390 0.000 0.989 117 K CA -0.486 55.657 56.287 -0.240 0.000 0.916 117 K CB 0.825 33.224 32.500 -0.167 0.000 1.136 117 K HN 0.371 nan 8.250 nan 0.000 0.439 118 W N 2.870 123.940 121.300 -0.384 0.000 2.272 118 W HA 0.195 4.858 4.660 0.006 0.000 0.318 118 W C 0.182 176.220 176.519 -0.801 0.000 1.255 118 W CA -0.434 56.475 57.345 -0.727 0.000 1.200 118 W CB 0.809 29.532 29.460 -1.230 0.000 1.170 118 W HN 0.296 nan 8.180 nan 0.000 0.549 119 E N 2.732 122.650 120.200 -0.471 0.000 2.183 119 E HA 0.087 4.443 4.350 0.011 0.000 0.250 119 E C -0.922 175.578 176.600 -0.167 0.000 0.901 119 E CA -0.692 55.538 56.400 -0.285 0.000 0.741 119 E CB 0.103 29.719 29.700 -0.140 0.000 1.182 119 E HN 0.591 nan 8.360 nan 0.000 0.425 120 W N 3.468 124.847 121.300 0.131 0.000 2.423 120 W HA 0.109 4.773 4.660 0.007 0.000 0.447 120 W C 0.809 177.382 176.519 0.089 0.000 0.711 120 W CA -0.555 56.852 57.345 0.104 0.000 2.283 120 W CB -0.189 29.304 29.460 0.056 0.000 0.914 120 W HN 0.163 nan 8.180 nan 0.000 0.641 128 P HA -0.191 nan 4.420 nan 0.000 0.218 128 P C 1.196 178.498 177.300 0.003 0.000 1.150 128 P CA 1.413 64.499 63.100 -0.023 0.000 0.841 128 P CB 0.501 32.133 31.700 -0.114 0.000 0.784 129 E N -0.800 119.427 120.200 0.046 0.000 2.072 129 E HA -0.113 4.244 4.350 0.011 0.000 0.190 129 E C 1.577 177.985 176.600 -0.321 0.000 0.982 129 E CA 1.094 57.241 56.400 -0.422 0.000 0.803 129 E CB -0.982 27.881 29.700 -1.397 0.000 0.755 129 E HN 0.385 nan 8.360 nan 0.000 0.453 130 N N 1.185 119.795 118.700 -0.149 0.000 2.459 130 N HA -0.089 4.657 4.740 0.011 0.000 0.181 130 N C 1.480 177.015 175.510 0.041 0.000 1.046 130 N CA 0.596 53.659 53.050 0.020 0.000 0.904 130 N CB -0.059 38.496 38.487 0.113 0.000 0.964 130 N HN 0.295 nan 8.380 nan 0.000 0.444 131 E N 0.295 120.507 120.200 0.019 0.000 2.077 131 E HA -0.183 4.173 4.350 0.011 0.000 0.193 131 E C 1.833 178.444 176.600 0.020 0.000 0.989 131 E CA 0.790 57.204 56.400 0.023 0.000 0.800 131 E CB -0.003 29.701 29.700 0.008 0.000 0.746 131 E HN 0.182 nan 8.360 nan 0.000 0.452 132 R N 0.954 121.456 120.500 0.003 0.000 2.073 132 R HA -0.092 4.254 4.340 0.011 0.000 0.234 132 R C 2.245 178.570 176.300 0.042 0.000 1.134 132 R CA 1.503 57.610 56.100 0.012 0.000 0.952 132 R CB -0.879 29.418 30.300 -0.004 0.000 0.850 132 R HN 0.191 nan 8.270 nan 0.000 0.433 133 C N 0.446 119.786 119.300 0.067 0.000 2.413 133 C HA -0.114 4.352 4.460 0.011 0.000 0.276 133 C C 2.306 177.356 174.990 0.099 0.000 1.248 133 C CA 1.234 60.319 59.018 0.112 0.000 1.742 133 C CB -1.059 26.775 27.740 0.157 0.000 2.017 133 C HN 0.659 nan 8.230 nan 0.000 0.481 134 D N 0.536 120.986 120.400 0.082 0.000 2.149 134 D HA -0.143 4.503 4.640 0.011 0.000 0.198 134 D C 2.072 178.404 176.300 0.054 0.000 0.990 134 D CA 1.473 55.516 54.000 0.073 0.000 0.839 134 D CB -0.195 40.644 40.800 0.064 0.000 0.948 134 D HN 0.602 nan 8.370 nan 0.000 0.460 135 E N -0.302 119.923 120.200 0.042 0.000 2.072 135 E HA -0.077 4.280 4.350 0.011 0.000 0.190 135 E C 2.412 179.026 176.600 0.023 0.000 0.982 135 E CA 0.401 56.817 56.400 0.027 0.000 0.803 135 E CB -0.058 29.653 29.700 0.017 0.000 0.755 135 E HN 0.365 nan 8.360 nan 0.000 0.453 136 L N 0.850 122.093 121.223 0.032 0.000 2.083 136 L HA -0.165 4.181 4.340 0.011 0.000 0.209 136 L C 2.602 179.479 176.870 0.012 0.000 1.083 136 L CA 0.982 55.835 54.840 0.022 0.000 0.752 136 L CB -0.425 41.662 42.059 0.046 0.000 0.899 136 L HN 0.146 nan 8.230 nan 0.000 0.433 137 A N 0.130 122.976 122.820 0.043 0.000 1.873 137 A HA -0.194 4.132 4.320 0.011 0.000 0.215 137 A C 2.365 179.963 177.584 0.023 0.000 1.186 137 A CA 1.413 53.477 52.037 0.044 0.000 0.616 137 A CB -0.430 18.626 19.000 0.094 0.000 0.823 137 A HN 0.303 nan 8.150 nan 0.000 0.442 138 R N -0.524 119.991 120.500 0.026 0.000 2.092 138 R HA -0.043 4.303 4.340 0.011 0.000 0.231 138 R C 2.446 178.747 176.300 0.001 0.000 1.119 138 R CA 1.138 57.248 56.100 0.016 0.000 0.970 138 R CB -0.438 29.873 30.300 0.019 0.000 0.864 138 R HN 0.509 nan 8.270 nan 0.000 0.440 139 A N 1.168 123.985 122.820 -0.005 0.000 1.933 139 A HA -0.095 4.231 4.320 0.011 0.000 0.218 139 A C 2.334 179.898 177.584 -0.032 0.000 1.175 139 A CA 1.654 53.681 52.037 -0.017 0.000 0.628 139 A CB -0.546 18.444 19.000 -0.018 0.000 0.814 139 A HN 0.394 nan 8.150 nan 0.000 0.444 140 A N -0.195 122.598 122.820 -0.045 0.000 1.898 140 A HA 0.241 4.567 4.320 0.011 0.000 0.216 140 A C 2.468 180.023 177.584 -0.049 0.000 1.181 140 A CA 1.779 53.770 52.037 -0.076 0.000 0.620 140 A CB -0.954 17.968 19.000 -0.130 0.000 0.819 140 A HN 1.045 nan 8.150 nan 0.000 0.442 141 A N -1.051 121.758 122.820 -0.018 0.000 2.019 141 A HA -0.076 4.250 4.320 0.011 0.000 0.219 141 A C 1.968 179.547 177.584 -0.009 0.000 1.164 141 A CA 1.724 53.761 52.037 -0.000 0.000 0.644 141 A CB -0.400 18.607 19.000 0.012 0.000 0.805 141 A HN 0.420 nan 8.150 nan 0.000 0.449 142 M N -0.924 118.667 119.600 -0.014 0.000 2.561 142 M HA 0.109 4.595 4.480 0.011 0.000 0.238 142 M C 0.611 176.898 176.300 -0.022 0.000 1.131 142 M CA 0.597 55.888 55.300 -0.014 0.000 1.046 142 M CB -0.941 31.652 32.600 -0.011 0.000 1.532 142 M HN 0.603 nan 8.290 nan 0.000 0.497 143 N N 1.307 119.986 118.700 -0.034 0.000 2.673 143 N HA 0.158 4.905 4.740 0.011 0.000 0.265 143 N C -2.728 172.744 175.510 -0.064 0.000 1.709 143 N CA -0.895 52.129 53.050 -0.043 0.000 0.792 143 N CB 1.480 39.940 38.487 -0.045 0.000 1.286 143 N HN -0.073 nan 8.380 nan 0.000 0.506 144 P HA 0.072 nan 4.420 nan 0.000 0.268 144 P C 0.337 177.577 177.300 -0.100 0.000 1.204 144 P CA 0.321 63.371 63.100 -0.084 0.000 0.768 144 P CB 1.529 33.206 31.700 -0.039 0.000 0.842 145 T N -0.098 114.359 114.554 -0.161 0.000 3.016 145 T HA 0.345 4.702 4.350 0.011 0.000 0.271 145 T C 0.481 175.085 174.700 -0.160 0.000 0.968 145 T CA -0.104 61.913 62.100 -0.138 0.000 0.891 145 T CB -0.002 68.786 68.868 -0.134 0.000 1.149 145 T HN 0.233 nan 8.240 nan 0.000 0.524 146 L N 0.567 121.640 121.223 -0.250 0.000 2.341 146 L HA 0.660 5.007 4.340 0.011 0.000 0.254 146 L C -0.768 176.063 176.870 -0.065 0.000 1.040 146 L CA -1.167 53.543 54.840 -0.215 0.000 0.837 146 L CB 2.667 44.484 42.059 -0.404 0.000 1.425 146 L HN 0.123 nan 8.230 nan 0.000 0.414 147 E N 0.446 120.693 120.200 0.079 0.000 2.191 147 E HA 0.124 4.480 4.350 0.011 0.000 0.278 147 E C -1.335 175.474 176.600 0.349 0.000 0.972 147 E CA -0.609 55.902 56.400 0.184 0.000 0.804 147 E CB 1.579 31.345 29.700 0.110 0.000 1.110 147 E HN 0.469 nan 8.360 nan 0.000 0.394 148 D N 3.575 124.179 120.400 0.340 0.000 2.564 148 D HA 0.031 4.677 4.640 0.011 0.000 0.226 148 D C 0.979 177.363 176.300 0.141 0.000 1.149 148 D CA -0.119 53.995 54.000 0.190 0.000 0.994 148 D CB 0.463 41.249 40.800 -0.023 0.000 1.029 148 D HN 0.562 nan 8.370 nan 0.000 0.517 149 T N -0.591 114.036 114.554 0.122 0.000 2.759 149 T HA -0.142 4.215 4.350 0.011 0.000 0.269 149 T C 2.010 176.740 174.700 0.050 0.000 1.042 149 T CA 1.043 63.190 62.100 0.078 0.000 1.140 149 T CB -0.454 68.449 68.868 0.059 0.000 0.864 149 T HN 0.295 nan 8.240 nan 0.000 0.455 150 G N -0.083 108.740 108.800 0.038 0.000 2.535 150 G HA2 -0.032 3.934 3.960 0.011 0.000 0.218 150 G HA3 -0.032 3.934 3.960 0.011 0.000 0.218 150 G C 0.289 175.214 174.900 0.042 0.000 1.122 150 G CA -0.137 44.970 45.100 0.011 0.000 0.769 150 G HN 0.741 nan 8.290 nan 0.000 0.549 151 Y N 1.271 121.540 120.300 -0.052 0.000 2.359 151 Y HA 0.400 4.957 4.550 0.011 0.000 0.334 151 Y C 0.243 176.125 175.900 -0.030 0.000 1.058 151 Y CA -0.840 57.231 58.100 -0.048 0.000 1.244 151 Y CB 0.649 39.080 38.460 -0.048 0.000 1.187 151 Y HN 0.059 nan 8.280 nan 0.000 0.510 152 Q N 6.641 126.029 119.800 -0.687 0.000 2.390 152 Q HA 0.306 4.652 4.340 0.011 0.000 0.249 152 Q C -0.485 174.905 176.000 -1.018 0.000 0.996 152 Q CA -0.979 54.456 55.803 -0.613 0.000 0.899 152 Q CB 1.276 29.830 28.738 -0.307 0.000 1.216 152 Q HN 0.735 nan 8.270 nan 0.000 0.465 153 V N 1.096 120.531 119.914 -0.798 0.000 2.790 153 V HA -0.089 4.038 4.120 0.011 0.000 0.304 153 V C 0.309 176.255 176.094 -0.246 0.000 1.142 153 V CA -0.396 61.607 62.300 -0.495 0.000 1.282 153 V CB -0.087 31.643 31.823 -0.155 0.000 0.877 153 V HN 0.823 nan 8.190 nan 0.000 0.504 154 E N 0.000 120.175 120.200 -0.042 0.000 2.725 154 E HA 0.000 4.356 4.350 0.011 0.000 0.291 154 E CA 0.000 56.412 56.400 0.020 0.000 0.976 154 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440