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 3fkf_1_C DATA FIRST_RESID 3 DATA SEQUENCE TVGKSAPYFS LPNEKGEKLS RSAERFRNRY LLLNFWASWC DPQPEANAEL DATA SEQUENCE KRLNKEYKKN KNFAXLGISL DIDREAWETA IKKDTLSWDQ VCDFTGLSSE DATA SEQUENCE TAKQYAILTL PTNILLSPTG KILARDIQGE ALTGKLKELL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 3 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 4 V N 3.009 122.935 119.914 0.019 0.000 2.486 4 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 4 V C 1.711 177.818 176.094 0.022 0.000 0.991 4 V CA 2.114 64.431 62.300 0.028 0.000 1.142 4 V CB -0.158 31.682 31.823 0.028 0.000 0.926 4 V HN 1.135 nan 8.190 nan 0.000 0.472 5 G N 4.357 113.173 108.800 0.026 0.000 2.278 5 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.210 5 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.210 5 G C 0.348 175.256 174.900 0.013 0.000 1.000 5 G CA -0.292 44.821 45.100 0.021 0.000 0.635 5 G HN 0.525 nan 8.290 nan 0.000 0.495 6 K N 1.278 121.681 120.400 0.006 0.000 2.102 6 K HA 0.576 4.896 4.320 -0.000 0.000 0.244 6 K C 0.396 176.994 176.600 -0.003 0.000 1.021 6 K CA -0.167 56.116 56.287 -0.005 0.000 0.913 6 K CB 0.881 33.368 32.500 -0.021 0.000 1.062 6 K HN 0.212 nan 8.250 nan 0.000 0.485 7 S N 0.644 116.337 115.700 -0.011 0.000 2.565 7 S HA 0.222 4.691 4.470 -0.000 0.000 0.276 7 S C -0.011 174.570 174.600 -0.031 0.000 1.326 7 S CA -0.727 57.470 58.200 -0.004 0.000 1.045 7 S CB 1.023 64.221 63.200 -0.003 0.000 0.918 7 S HN 0.611 nan 8.310 nan 0.000 0.505 8 A N 4.212 127.039 122.820 0.012 0.000 2.450 8 A HA 0.477 4.797 4.320 -0.000 0.000 0.255 8 A C -2.259 175.298 177.584 -0.045 0.000 1.096 8 A CA -1.290 50.737 52.037 -0.017 0.000 0.778 8 A CB -0.619 18.542 19.000 0.269 0.000 1.031 8 A HN 0.508 nan 8.150 nan 0.000 0.494 9 P HA 0.017 nan 4.420 nan 0.000 0.267 9 P C -0.332 177.100 177.300 0.219 0.000 1.200 9 P CA 0.233 63.308 63.100 -0.041 0.000 0.772 9 P CB 0.150 31.755 31.700 -0.158 0.000 0.855 10 Y N 4.439 124.784 120.300 0.075 0.000 2.702 10 Y HA 0.251 4.801 4.550 -0.000 0.000 0.336 10 Y C -0.208 175.801 175.900 0.181 0.000 1.235 10 Y CA 0.224 58.341 58.100 0.029 0.000 1.492 10 Y CB -0.147 38.306 38.460 -0.013 0.000 1.308 10 Y HN 0.290 nan 8.280 nan 0.000 0.589 11 F N 2.054 121.589 119.950 -0.692 0.000 2.613 11 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 11 F C -1.079 174.294 175.800 -0.712 0.000 1.085 11 F CA -1.250 56.446 58.000 -0.507 0.000 0.945 11 F CB 1.508 40.422 39.000 -0.144 0.000 1.298 11 F HN 0.335 nan 8.300 nan 0.000 0.455 12 S N 3.349 118.948 115.700 -0.169 0.000 2.775 12 S HA 0.753 5.223 4.470 -0.000 0.000 0.277 12 S C -1.695 172.957 174.600 0.086 0.000 1.156 12 S CA -0.405 57.759 58.200 -0.060 0.000 1.081 12 S CB 0.288 63.474 63.200 -0.023 0.000 1.054 12 S HN 0.760 nan 8.310 nan 0.000 0.482 13 L N 5.812 127.122 121.223 0.146 0.000 2.401 13 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 13 L C -2.355 174.566 176.870 0.085 0.000 0.991 13 L CA -2.413 52.474 54.840 0.077 0.000 0.818 13 L CB 2.862 44.925 42.059 0.008 0.000 1.321 13 L HN 0.448 nan 8.230 nan 0.000 0.413 14 P HA 0.143 nan 4.420 nan 0.000 0.279 14 P C -1.310 176.084 177.300 0.156 0.000 1.239 14 P CA -0.425 62.740 63.100 0.109 0.000 0.789 14 P CB 1.079 32.854 31.700 0.124 0.000 0.933 15 N N 1.870 120.699 118.700 0.215 0.000 2.431 15 N HA 0.049 4.789 4.740 -0.000 0.000 0.289 15 N C 0.898 176.664 175.510 0.426 0.000 1.277 15 N CA -0.210 53.024 53.050 0.308 0.000 0.972 15 N CB -0.281 38.328 38.487 0.202 0.000 1.143 15 N HN 0.331 nan 8.380 nan 0.000 0.578 16 E N -0.459 119.935 120.200 0.323 0.000 2.110 16 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 16 E C 1.140 177.846 176.600 0.177 0.000 0.988 16 E CA 1.150 57.664 56.400 0.190 0.000 0.804 16 E CB -0.085 29.543 29.700 -0.120 0.000 0.745 16 E HN 0.532 nan 8.360 nan 0.000 0.458 17 K N -0.791 119.684 120.400 0.126 0.000 2.432 17 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 17 K C 1.041 177.711 176.600 0.116 0.000 1.038 17 K CA 0.556 56.900 56.287 0.095 0.000 0.986 17 K CB 0.565 33.102 32.500 0.061 0.000 0.782 17 K HN 0.274 nan 8.250 nan 0.000 0.485 18 G N 2.366 111.262 108.800 0.160 0.000 2.176 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 18 G C -0.212 174.757 174.900 0.114 0.000 0.986 18 G CA 0.113 45.299 45.100 0.144 0.000 0.643 18 G HN 0.445 nan 8.290 nan 0.000 0.522 19 E N 1.192 121.456 120.200 0.107 0.000 2.249 19 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 19 E C 0.085 176.745 176.600 0.099 0.000 1.016 19 E CA -0.781 55.671 56.400 0.086 0.000 0.830 19 E CB 0.589 30.329 29.700 0.065 0.000 1.081 19 E HN 0.276 nan 8.360 nan 0.000 0.395 20 K N 4.068 124.521 120.400 0.089 0.000 2.298 20 K HA 0.286 4.605 4.320 -0.000 0.000 0.280 20 K C -0.259 176.406 176.600 0.109 0.000 1.032 20 K CA -0.175 56.172 56.287 0.100 0.000 0.958 20 K CB 0.736 33.289 32.500 0.089 0.000 0.978 20 K HN 0.471 nan 8.250 nan 0.000 0.472 21 L N 1.455 122.771 121.223 0.155 0.000 2.346 21 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 21 L C -0.161 176.825 176.870 0.194 0.000 1.007 21 L CA -0.637 54.332 54.840 0.214 0.000 0.818 21 L CB 2.072 44.349 42.059 0.363 0.000 1.284 21 L HN 0.615 nan 8.230 nan 0.000 0.424 22 S N 0.170 115.920 115.700 0.083 0.000 2.704 22 S HA 0.418 4.887 4.470 -0.000 0.000 0.296 22 S C 0.581 175.105 174.600 -0.127 0.000 1.138 22 S CA -0.783 57.229 58.200 -0.313 0.000 0.875 22 S CB 2.491 65.534 63.200 -0.262 0.000 1.151 22 S HN 0.627 nan 8.310 nan 0.000 0.500 23 R N 1.248 121.458 120.500 -0.484 0.000 2.120 23 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 23 R C 1.925 178.268 176.300 0.072 0.000 1.123 23 R CA 1.805 57.859 56.100 -0.078 0.000 0.975 23 R CB -0.432 29.787 30.300 -0.136 0.000 0.866 23 R HN 0.702 nan 8.270 nan 0.000 0.446 24 S N -0.242 115.468 115.700 0.016 0.000 2.595 24 S HA 0.101 4.571 4.470 -0.000 0.000 0.235 24 S C 0.676 175.305 174.600 0.049 0.000 0.974 24 S CA 0.177 58.404 58.200 0.046 0.000 0.942 24 S CB -0.102 63.126 63.200 0.046 0.000 0.766 24 S HN 0.368 nan 8.310 nan 0.000 0.536 25 A N 1.651 124.513 122.820 0.070 0.000 2.425 25 A HA 0.308 4.628 4.320 -0.000 0.000 0.242 25 A C 1.388 178.946 177.584 -0.044 0.000 1.077 25 A CA -0.376 51.659 52.037 -0.004 0.000 0.781 25 A CB 0.229 19.191 19.000 -0.062 0.000 1.020 25 A HN 0.327 nan 8.150 nan 0.000 0.494 26 E N 1.298 121.453 120.200 -0.074 0.000 2.085 26 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 26 E C 2.012 178.547 176.600 -0.108 0.000 0.994 26 E CA 1.877 58.237 56.400 -0.067 0.000 0.801 26 E CB -0.294 29.370 29.700 -0.060 0.000 0.743 26 E HN 0.842 nan 8.360 nan 0.000 0.453 27 R N -0.344 120.008 120.500 -0.248 0.000 2.285 27 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 27 R C 1.319 177.451 176.300 -0.280 0.000 1.068 27 R CA 1.005 56.907 56.100 -0.330 0.000 1.004 27 R CB -0.158 29.834 30.300 -0.515 0.000 0.873 27 R HN 0.088 nan 8.270 nan 0.000 0.467 28 F N 1.471 121.425 119.950 0.007 0.000 2.680 28 F HA 0.265 4.792 4.527 0.000 0.000 0.290 28 F C 0.692 176.488 175.800 -0.007 0.000 1.114 28 F CA -0.874 57.126 58.000 0.000 0.000 1.333 28 F CB -0.151 38.863 39.000 0.023 0.000 1.091 28 F HN -0.069 nan 8.300 nan 0.000 0.606 29 R N 0.979 121.572 120.500 0.155 0.000 2.694 29 R HA 0.123 4.463 4.340 -0.000 0.000 0.268 29 R C 0.321 176.654 176.300 0.055 0.000 1.061 29 R CA -0.053 56.101 56.100 0.090 0.000 1.133 29 R CB -0.125 30.205 30.300 0.050 0.000 1.020 29 R HN 0.112 nan 8.270 nan 0.000 0.475 30 N N 0.631 119.344 118.700 0.023 0.000 2.714 30 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 30 N C -1.486 174.018 175.510 -0.009 0.000 1.014 30 N CA 1.067 54.111 53.050 -0.009 0.000 0.735 30 N CB -0.315 38.172 38.487 -0.001 0.000 0.924 30 N HN 0.739 nan 8.380 nan 0.000 0.540 31 R N -0.160 120.331 120.500 -0.016 0.000 2.774 31 R HA 0.295 4.635 4.340 -0.000 0.000 0.272 31 R C -0.788 175.474 176.300 -0.064 0.000 1.000 31 R CA -0.797 55.309 56.100 0.010 0.000 0.906 31 R CB 0.727 31.087 30.300 0.099 0.000 1.227 31 R HN 0.062 nan 8.270 nan 0.000 0.468 32 Y N 1.321 121.682 120.300 0.102 0.000 2.526 32 Y HA 0.153 4.702 4.550 -0.000 0.000 0.330 32 Y C 0.104 176.040 175.900 0.060 0.000 1.156 32 Y CA 0.156 58.329 58.100 0.122 0.000 1.419 32 Y CB 0.441 39.018 38.460 0.195 0.000 1.250 32 Y HN 0.228 nan 8.280 nan 0.000 0.540 33 L N 5.711 127.006 121.223 0.119 0.000 2.404 33 L HA 0.477 4.817 4.340 -0.000 0.000 0.272 33 L C -1.735 175.101 176.870 -0.057 0.000 0.980 33 L CA -0.948 53.838 54.840 -0.091 0.000 0.836 33 L CB 1.338 43.333 42.059 -0.108 0.000 1.238 33 L HN 0.562 nan 8.230 nan 0.000 0.408 34 L N 6.089 127.219 121.223 -0.156 0.000 2.261 34 L HA 0.505 4.844 4.340 -0.000 0.000 0.289 34 L C -1.080 175.679 176.870 -0.184 0.000 1.059 34 L CA 0.097 54.892 54.840 -0.076 0.000 0.816 34 L CB 0.573 42.646 42.059 0.024 0.000 1.191 34 L HN 0.573 nan 8.230 nan 0.000 0.431 35 L N 6.089 127.223 121.223 -0.149 0.000 2.275 35 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 35 L C -0.155 176.626 176.870 -0.148 0.000 1.046 35 L CA -0.568 54.110 54.840 -0.271 0.000 0.805 35 L CB 0.934 42.763 42.059 -0.384 0.000 1.193 35 L HN 0.688 nan 8.230 nan 0.000 0.426 36 N N 3.219 121.838 118.700 -0.136 0.000 2.446 36 N HA 0.328 5.068 4.740 -0.000 0.000 0.265 36 N C -1.232 174.292 175.510 0.024 0.000 0.975 36 N CA -0.481 52.584 53.050 0.025 0.000 0.928 36 N CB 1.411 39.946 38.487 0.081 0.000 1.160 36 N HN 0.238 nan 8.380 nan 0.000 0.495 37 F N 2.581 122.574 119.950 0.071 0.000 2.410 37 F HA 0.478 5.005 4.527 0.000 0.000 0.348 37 F C 0.456 176.353 175.800 0.162 0.000 1.106 37 F CA -0.373 57.658 58.000 0.053 0.000 1.163 37 F CB 0.799 39.760 39.000 -0.065 0.000 1.129 37 F HN 0.518 nan 8.300 nan 0.000 0.516 38 W N 1.842 123.139 121.300 -0.005 0.000 2.959 38 W HA 0.854 5.514 4.660 -0.000 0.000 0.358 38 W C -2.125 174.257 176.519 -0.227 0.000 1.228 38 W CA -1.901 55.386 57.345 -0.096 0.000 1.183 38 W CB 1.158 30.589 29.460 -0.048 0.000 1.467 38 W HN 0.722 nan 8.180 nan 0.000 0.578 39 A N 0.574 123.078 122.820 -0.526 0.000 2.589 39 A HA 0.492 4.812 4.320 -0.000 0.000 0.296 39 A C 0.546 177.792 177.584 -0.563 0.000 1.062 39 A CA 0.131 51.545 52.037 -1.038 0.000 0.686 39 A CB 1.165 19.261 19.000 -1.507 0.000 1.282 39 A HN 1.248 nan 8.150 nan 0.000 0.404 40 S N 0.635 116.089 115.700 -0.410 0.000 2.442 40 S HA -0.141 4.329 4.470 -0.000 0.000 0.236 40 S C 1.329 175.984 174.600 0.091 0.000 1.007 40 S CA 1.707 59.960 58.200 0.087 0.000 0.965 40 S CB -0.560 62.761 63.200 0.202 0.000 0.773 40 S HN 1.228 nan 8.310 nan 0.000 0.504 41 W N -0.115 121.204 121.300 0.032 0.000 3.047 41 W HA 0.466 5.126 4.660 -0.000 0.000 0.250 41 W C 0.554 177.100 176.519 0.044 0.000 1.314 41 W CA -0.257 57.108 57.345 0.033 0.000 1.540 41 W CB -0.876 28.587 29.460 0.004 0.000 1.127 41 W HN 0.421 nan 8.180 nan 0.000 0.679 42 C N 3.239 122.431 119.300 -0.179 0.000 3.498 42 C HA 0.274 4.734 4.460 -0.000 0.000 0.218 42 C C -0.840 174.098 174.990 -0.086 0.000 1.284 42 C CA -0.386 58.549 59.018 -0.138 0.000 1.343 42 C CB -0.959 26.505 27.740 -0.459 0.000 1.825 42 C HN 0.178 nan 8.230 nan 0.000 0.518 43 D N 2.860 123.278 120.400 0.030 0.000 2.772 43 D HA 0.351 4.991 4.640 -0.000 0.000 0.326 43 D C -0.849 175.490 176.300 0.066 0.000 1.207 43 D CA -0.646 53.399 54.000 0.076 0.000 0.777 43 D CB 0.873 41.762 40.800 0.148 0.000 1.169 43 D HN 0.446 nan 8.370 nan 0.000 0.506 44 P HA 0.074 nan 4.420 nan 0.000 0.235 44 P C -0.190 177.135 177.300 0.041 0.000 1.177 44 P CA 0.225 63.356 63.100 0.051 0.000 0.785 44 P CB 0.583 32.312 31.700 0.050 0.000 0.885 45 Q N 0.611 120.433 119.800 0.037 0.000 2.394 45 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 45 Q C -1.877 174.138 176.000 0.024 0.000 1.021 45 Q CA -1.904 53.916 55.803 0.029 0.000 0.805 45 Q CB 1.680 30.433 28.738 0.026 0.000 1.226 45 Q HN 0.094 nan 8.270 nan 0.000 0.476 46 P HA -0.148 nan 4.420 nan 0.000 0.218 46 P C 0.900 178.205 177.300 0.009 0.000 1.148 46 P CA 0.962 64.069 63.100 0.012 0.000 0.822 46 P CB 0.583 32.289 31.700 0.010 0.000 0.784 47 E N -0.400 119.806 120.200 0.010 0.000 2.265 47 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 47 E C 1.958 178.563 176.600 0.008 0.000 0.996 47 E CA 1.113 57.518 56.400 0.008 0.000 0.832 47 E CB -0.578 29.125 29.700 0.006 0.000 0.756 47 E HN 0.201 nan 8.360 nan 0.000 0.491 48 A N 1.469 124.297 122.820 0.013 0.000 1.858 48 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 48 A C 1.995 179.587 177.584 0.014 0.000 1.190 48 A CA 1.816 53.863 52.037 0.016 0.000 0.617 48 A CB -0.781 18.235 19.000 0.027 0.000 0.827 48 A HN 0.306 nan 8.150 nan 0.000 0.443 49 N N -0.167 118.539 118.700 0.010 0.000 2.188 49 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 49 N C 1.970 177.512 175.510 0.053 0.000 1.018 49 N CA 0.883 53.952 53.050 0.032 0.000 0.858 49 N CB -0.233 38.239 38.487 -0.026 0.000 0.989 49 N HN 0.495 nan 8.380 nan 0.000 0.426 50 A N 2.032 124.866 122.820 0.024 0.000 1.902 50 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 50 A C 2.066 179.655 177.584 0.008 0.000 1.181 50 A CA 1.703 53.752 52.037 0.021 0.000 0.623 50 A CB -0.630 18.375 19.000 0.008 0.000 0.818 50 A HN 0.570 nan 8.150 nan 0.000 0.443 51 E N 0.073 120.271 120.200 -0.004 0.000 2.150 51 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 51 E C 1.859 178.428 176.600 -0.051 0.000 0.985 51 E CA 1.216 57.603 56.400 -0.021 0.000 0.814 51 E CB -0.442 29.247 29.700 -0.019 0.000 0.752 51 E HN 0.592 nan 8.360 nan 0.000 0.466 52 L N 0.690 121.871 121.223 -0.070 0.000 2.072 52 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 52 L C 2.629 179.335 176.870 -0.273 0.000 1.079 52 L CA 1.369 56.075 54.840 -0.223 0.000 0.752 52 L CB -0.306 41.584 42.059 -0.283 0.000 0.906 52 L HN 0.057 nan 8.230 nan 0.000 0.436 53 K N -0.037 120.349 120.400 -0.023 0.000 2.063 53 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 53 K C 2.258 178.867 176.600 0.015 0.000 1.048 53 K CA 1.389 57.732 56.287 0.093 0.000 0.928 53 K CB -0.152 32.444 32.500 0.159 0.000 0.713 53 K HN 0.235 nan 8.250 nan 0.000 0.442 54 R N 0.633 121.125 120.500 -0.013 0.000 2.081 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 54 R C 2.374 178.648 176.300 -0.043 0.000 1.131 54 R CA 1.282 57.364 56.100 -0.029 0.000 0.960 54 R CB -0.487 29.792 30.300 -0.035 0.000 0.856 54 R HN 0.174 nan 8.270 nan 0.000 0.436 55 L N 0.870 122.069 121.223 -0.041 0.000 2.046 55 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 55 L C 2.504 179.431 176.870 0.096 0.000 1.077 55 L CA 1.190 56.047 54.840 0.029 0.000 0.747 55 L CB -0.676 41.406 42.059 0.039 0.000 0.896 55 L HN 0.362 nan 8.230 nan 0.000 0.432 56 N N 0.551 119.245 118.700 -0.010 0.000 2.104 56 N HA -0.262 4.478 4.740 -0.000 0.000 0.190 56 N C 1.987 177.556 175.510 0.099 0.000 1.024 56 N CA 1.409 54.487 53.050 0.046 0.000 0.853 56 N CB 0.081 38.554 38.487 -0.024 0.000 1.008 56 N HN 0.298 nan 8.380 nan 0.000 0.424 57 K N 1.146 121.574 120.400 0.047 0.000 2.026 57 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 57 K C 1.983 178.563 176.600 -0.032 0.000 1.048 57 K CA 1.407 57.705 56.287 0.019 0.000 0.929 57 K CB -0.200 32.300 32.500 -0.001 0.000 0.713 57 K HN 0.259 nan 8.250 nan 0.000 0.439 58 E N -0.745 119.387 120.200 -0.113 0.000 2.110 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 58 E C 0.528 176.888 176.600 -0.401 0.000 0.988 58 E CA 1.188 57.402 56.400 -0.310 0.000 0.804 58 E CB 0.065 29.474 29.700 -0.485 0.000 0.745 58 E HN 0.385 nan 8.360 nan 0.000 0.458 59 Y N 0.216 120.513 120.300 -0.006 0.000 2.681 59 Y HA 0.195 4.745 4.550 -0.000 0.000 0.267 59 Y C 1.342 177.319 175.900 0.128 0.000 1.166 59 Y CA -0.203 57.910 58.100 0.023 0.000 1.209 59 Y CB 0.445 38.857 38.460 -0.079 0.000 1.161 59 Y HN 0.053 nan 8.280 nan 0.000 0.534 60 K N 0.327 120.840 120.400 0.189 0.000 2.211 60 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 60 K C 1.093 177.777 176.600 0.140 0.000 1.050 60 K CA 1.426 57.813 56.287 0.168 0.000 0.945 60 K CB -0.089 32.478 32.500 0.111 0.000 0.732 60 K HN 0.183 nan 8.250 nan 0.000 0.451 61 K N 0.799 121.267 120.400 0.114 0.000 2.444 61 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 61 K C 0.221 176.894 176.600 0.122 0.000 1.024 61 K CA -0.146 56.198 56.287 0.095 0.000 1.077 61 K CB -0.005 32.530 32.500 0.058 0.000 0.833 61 K HN 0.132 nan 8.250 nan 0.000 0.517 62 N N 2.138 120.949 118.700 0.184 0.000 2.408 62 N HA 0.027 4.767 4.740 -0.000 0.000 0.257 62 N C 0.167 175.796 175.510 0.200 0.000 1.064 62 N CA 0.247 53.416 53.050 0.199 0.000 0.952 62 N CB 0.942 39.586 38.487 0.262 0.000 1.093 62 N HN -0.025 nan 8.380 nan 0.000 0.490 63 K N 2.284 122.773 120.400 0.149 0.000 2.418 63 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 63 K C 0.367 177.055 176.600 0.148 0.000 1.035 63 K CA 0.288 56.651 56.287 0.127 0.000 1.003 63 K CB 0.310 32.864 32.500 0.090 0.000 0.793 63 K HN 0.379 nan 8.250 nan 0.000 0.494 64 N N 0.288 119.100 118.700 0.187 0.000 2.276 64 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 64 N C -1.333 174.391 175.510 0.357 0.000 1.127 64 N CA -0.105 53.082 53.050 0.229 0.000 0.834 64 N CB 0.155 38.782 38.487 0.233 0.000 1.014 64 N HN -0.038 nan 8.380 nan 0.000 0.491 65 F N 0.119 120.134 119.950 0.107 0.000 2.578 65 F HA 0.750 5.277 4.527 -0.000 0.000 0.311 65 F C -0.964 174.894 175.800 0.096 0.000 1.094 65 F CA -0.963 57.084 58.000 0.078 0.000 0.923 65 F CB 1.259 40.233 39.000 -0.043 0.000 1.230 65 F HN -0.056 nan 8.300 nan 0.000 0.450 69 G N 5.425 114.388 108.800 0.272 0.000 2.339 69 G HA2 0.599 4.559 3.960 -0.000 0.000 0.287 69 G HA3 0.599 4.559 3.960 -0.000 0.000 0.287 69 G C -0.566 174.401 174.900 0.111 0.000 1.163 69 G CA -0.344 44.908 45.100 0.254 0.000 0.872 69 G HN 0.590 nan 8.290 nan 0.000 0.464 70 I N 1.960 122.465 120.570 -0.108 0.000 2.382 70 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 70 I C 0.303 176.219 176.117 -0.334 0.000 1.002 70 I CA -0.523 60.558 61.300 -0.365 0.000 1.135 70 I CB 1.851 39.298 38.000 -0.922 0.000 1.288 70 I HN 0.428 nan 8.210 nan 0.000 0.448 71 S N 5.346 120.758 115.700 -0.480 0.000 2.541 71 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 71 S C 0.263 174.464 174.600 -0.666 0.000 1.196 71 S CA -0.512 57.145 58.200 -0.906 0.000 1.062 71 S CB 1.003 63.513 63.200 -1.150 0.000 1.009 71 S HN 0.487 nan 8.310 nan 0.000 0.502 72 L N 3.797 124.689 121.223 -0.552 0.000 2.728 72 L HA 0.367 4.707 4.340 -0.000 0.000 0.235 72 L C 0.570 177.411 176.870 -0.050 0.000 1.197 72 L CA 0.211 54.905 54.840 -0.243 0.000 0.992 72 L CB -0.681 41.349 42.059 -0.047 0.000 1.263 72 L HN 0.610 nan 8.230 nan 0.000 0.484 73 D N 0.431 120.634 120.400 -0.328 0.000 2.400 73 D HA 0.072 4.712 4.640 -0.000 0.000 0.238 73 D C 1.415 177.712 176.300 -0.005 0.000 1.157 73 D CA 0.517 54.479 54.000 -0.063 0.000 0.889 73 D CB 1.550 42.225 40.800 -0.207 0.000 1.199 73 D HN 0.267 nan 8.370 nan 0.000 0.436 74 I N -2.103 118.577 120.570 0.185 0.000 4.240 74 I HA 0.261 4.431 4.170 -0.000 0.000 0.331 74 I C 0.026 176.314 176.117 0.286 0.000 1.381 74 I CA -0.316 61.115 61.300 0.219 0.000 1.136 74 I CB 0.776 38.819 38.000 0.072 0.000 1.137 74 I HN -0.048 nan 8.210 nan 0.000 0.411 75 D N 1.846 122.425 120.400 0.299 0.000 2.549 75 D HA 0.249 4.888 4.640 -0.000 0.000 0.251 75 D C 0.914 177.408 176.300 0.324 0.000 1.153 75 D CA -0.548 53.568 54.000 0.193 0.000 0.861 75 D CB 2.034 42.919 40.800 0.142 0.000 1.207 75 D HN 0.089 nan 8.370 nan 0.000 0.543 76 R N 2.944 123.536 120.500 0.153 0.000 2.105 76 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 76 R C 1.561 178.085 176.300 0.372 0.000 1.135 76 R CA 1.645 57.958 56.100 0.355 0.000 0.967 76 R CB 0.177 30.480 30.300 0.006 0.000 0.861 76 R HN 0.637 nan 8.270 nan 0.000 0.442 77 E N -0.364 119.956 120.200 0.201 0.000 2.072 77 E HA -0.144 4.205 4.350 -0.000 0.000 0.190 77 E C 1.763 178.470 176.600 0.178 0.000 0.982 77 E CA 0.958 57.451 56.400 0.154 0.000 0.803 77 E CB -0.094 29.658 29.700 0.087 0.000 0.755 77 E HN 0.442 nan 8.360 nan 0.000 0.453 78 A N 0.825 123.768 122.820 0.204 0.000 1.933 78 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 78 A C 1.849 179.603 177.584 0.283 0.000 1.175 78 A CA 1.385 53.548 52.037 0.210 0.000 0.628 78 A CB -1.107 18.018 19.000 0.208 0.000 0.814 78 A HN 0.671 nan 8.150 nan 0.000 0.444 79 W N 1.243 122.616 121.300 0.122 0.000 2.353 79 W HA -0.152 4.509 4.660 0.000 0.000 0.319 79 W C 2.024 178.640 176.519 0.162 0.000 1.207 79 W CA 1.897 59.308 57.345 0.110 0.000 1.291 79 W CB -0.387 29.137 29.460 0.107 0.000 1.159 79 W HN 0.475 nan 8.180 nan 0.000 0.478 80 E N -0.755 119.473 120.200 0.047 0.000 2.110 80 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 80 E C 1.982 178.531 176.600 -0.084 0.000 0.988 80 E CA 1.983 58.275 56.400 -0.180 0.000 0.804 80 E CB -0.688 28.951 29.700 -0.100 0.000 0.745 80 E HN 0.280 nan 8.360 nan 0.000 0.458 81 T N 1.414 115.981 114.554 0.022 0.000 2.708 81 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 81 T C 2.104 176.817 174.700 0.022 0.000 1.037 81 T CA 1.456 63.570 62.100 0.024 0.000 1.146 81 T CB -0.239 68.665 68.868 0.059 0.000 0.865 81 T HN 0.281 nan 8.240 nan 0.000 0.435 82 A N 0.991 123.869 122.820 0.095 0.000 1.933 82 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 82 A C 2.303 179.866 177.584 -0.034 0.000 1.175 82 A CA 1.112 53.218 52.037 0.116 0.000 0.628 82 A CB -0.819 18.397 19.000 0.359 0.000 0.814 82 A HN 0.516 nan 8.150 nan 0.000 0.444 83 I N -0.439 120.077 120.570 -0.091 0.000 2.208 83 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 83 I C 2.654 178.619 176.117 -0.253 0.000 1.097 83 I CA 1.835 62.963 61.300 -0.287 0.000 1.363 83 I CB -0.196 37.551 38.000 -0.422 0.000 1.051 83 I HN 0.330 nan 8.210 nan 0.000 0.413 84 K N 1.461 121.757 120.400 -0.174 0.000 2.031 84 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 84 K C 2.164 178.701 176.600 -0.104 0.000 1.049 84 K CA 1.558 57.764 56.287 -0.134 0.000 0.939 84 K CB -0.103 32.340 32.500 -0.096 0.000 0.717 84 K HN 0.009 nan 8.250 nan 0.000 0.438 85 K N 1.173 121.528 120.400 -0.074 0.000 2.059 85 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 85 K C 1.074 177.632 176.600 -0.070 0.000 1.050 85 K CA 2.289 58.545 56.287 -0.051 0.000 0.927 85 K CB -0.051 32.437 32.500 -0.020 0.000 0.714 85 K HN 0.208 nan 8.250 nan 0.000 0.447 86 D N -0.559 119.774 120.400 -0.111 0.000 2.369 86 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 86 D C -0.622 175.585 176.300 -0.154 0.000 1.077 86 D CA 0.608 54.533 54.000 -0.125 0.000 0.842 86 D CB 0.340 41.043 40.800 -0.161 0.000 0.947 86 D HN 0.195 nan 8.370 nan 0.000 0.509 87 T N 1.164 115.615 114.554 -0.172 0.000 3.506 87 T HA -0.200 4.150 4.350 -0.000 0.000 0.407 87 T C 0.056 174.582 174.700 -0.290 0.000 0.766 87 T CA -0.024 61.967 62.100 -0.182 0.000 2.070 87 T CB -1.358 67.455 68.868 -0.092 0.000 1.712 87 T HN 0.044 nan 8.240 nan 0.000 0.692 88 L N 1.803 122.718 121.223 -0.513 0.000 2.387 88 L HA 0.347 4.687 4.340 -0.000 0.000 0.267 88 L C 1.609 177.929 176.870 -0.916 0.000 1.197 88 L CA 0.188 54.404 54.840 -1.040 0.000 1.070 88 L CB 0.225 41.601 42.059 -1.139 0.000 1.349 88 L HN 0.446 nan 8.230 nan 0.000 0.422 89 S N 1.053 116.441 115.700 -0.519 0.000 2.402 89 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 89 S C 0.706 175.275 174.600 -0.052 0.000 1.021 89 S CA 0.430 58.531 58.200 -0.166 0.000 0.974 89 S CB -0.127 63.118 63.200 0.074 0.000 0.800 89 S HN 0.687 nan 8.310 nan 0.000 0.484 90 W N 2.300 123.575 121.300 -0.043 0.000 1.992 90 W HA 0.388 5.048 4.660 -0.000 0.000 0.360 90 W C -0.319 176.204 176.519 0.007 0.000 1.369 90 W CA -1.022 56.315 57.345 -0.013 0.000 1.403 90 W CB -0.060 29.387 29.460 -0.020 0.000 1.215 90 W HN -0.143 nan 8.180 nan 0.000 0.643 91 D N 1.490 122.049 120.400 0.265 0.000 2.472 91 D HA -0.042 4.598 4.640 -0.000 0.000 0.237 91 D C -0.145 176.235 176.300 0.133 0.000 1.141 91 D CA 0.673 54.792 54.000 0.198 0.000 0.875 91 D CB 0.662 41.685 40.800 0.372 0.000 1.192 91 D HN 0.287 nan 8.370 nan 0.000 0.450 92 Q N 1.167 121.034 119.800 0.111 0.000 2.275 92 Q HA 0.382 4.722 4.340 -0.000 0.000 0.266 92 Q C -0.415 175.826 176.000 0.402 0.000 1.002 92 Q CA -0.798 55.118 55.803 0.189 0.000 0.761 92 Q CB 2.031 30.769 28.738 0.000 0.000 1.255 92 Q HN 0.358 nan 8.270 nan 0.000 0.446 93 V N -1.354 118.758 119.914 0.330 0.000 3.046 93 V HA 0.948 5.068 4.120 -0.000 0.000 0.316 93 V C -0.451 175.536 176.094 -0.179 0.000 1.104 93 V CA -0.884 61.526 62.300 0.183 0.000 1.006 93 V CB 2.335 34.173 31.823 0.026 0.000 1.058 93 V HN 0.861 nan 8.190 nan 0.000 0.440 94 C N 2.787 121.714 119.300 -0.621 0.000 3.146 94 C HA 0.616 5.076 4.460 -0.000 0.000 0.405 94 C C -0.286 174.100 174.990 -1.006 0.000 1.012 94 C CA 0.313 58.638 59.018 -1.155 0.000 1.217 94 C CB 1.178 27.463 27.740 -2.426 0.000 1.599 94 C HN 1.192 nan 8.230 nan 0.000 0.567 95 D N 2.081 122.062 120.400 -0.699 0.000 2.395 95 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 95 D C 0.535 176.715 176.300 -0.200 0.000 1.110 95 D CA -0.178 53.614 54.000 -0.348 0.000 0.835 95 D CB -0.348 40.381 40.800 -0.118 0.000 0.965 95 D HN 0.585 nan 8.370 nan 0.000 0.505 96 F N -0.030 119.779 119.950 -0.235 0.000 2.965 96 F HA -0.249 4.278 4.527 -0.000 0.000 0.287 96 F C 1.449 177.191 175.800 -0.096 0.000 0.790 96 F CA 0.926 58.823 58.000 -0.171 0.000 1.279 96 F CB -2.680 36.231 39.000 -0.149 0.000 1.409 96 F HN 0.208 nan 8.300 nan 0.000 0.446 97 T N -2.737 111.804 114.554 -0.022 0.000 3.037 97 T HA 0.531 4.881 4.350 -0.000 0.000 0.252 97 T C 1.654 176.356 174.700 0.004 0.000 1.073 97 T CA 0.759 62.861 62.100 0.002 0.000 1.091 97 T CB 0.426 69.292 68.868 -0.005 0.000 0.935 97 T HN 1.614 nan 8.240 nan 0.000 0.488 98 G N 2.052 110.857 108.800 0.008 0.000 2.539 98 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.256 98 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.256 98 G C 0.577 175.541 174.900 0.106 0.000 1.233 98 G CA -0.029 45.126 45.100 0.092 0.000 0.936 98 G HN 0.433 nan 8.290 nan 0.000 0.571 99 L N 1.389 122.677 121.223 0.109 0.000 2.263 99 L HA -0.080 4.259 4.340 -0.000 0.000 0.216 99 L C 2.869 179.764 176.870 0.042 0.000 1.111 99 L CA 2.252 57.149 54.840 0.095 0.000 0.773 99 L CB -0.482 41.597 42.059 0.033 0.000 0.906 99 L HN 0.775 nan 8.230 nan 0.000 0.439 100 S N -1.847 113.865 115.700 0.019 0.000 2.660 100 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 100 S C 0.831 175.442 174.600 0.019 0.000 0.948 100 S CA -0.322 57.886 58.200 0.014 0.000 0.948 100 S CB -0.153 63.049 63.200 0.004 0.000 0.779 100 S HN 0.296 nan 8.310 nan 0.000 0.487 101 S N 1.151 116.865 115.700 0.023 0.000 2.563 101 S HA 0.003 4.473 4.470 -0.000 0.000 0.294 101 S C 1.165 175.786 174.600 0.035 0.000 1.279 101 S CA -0.105 58.108 58.200 0.021 0.000 1.069 101 S CB 0.704 63.914 63.200 0.017 0.000 0.828 101 S HN 0.533 nan 8.310 nan 0.000 0.497 102 E N 3.650 123.877 120.200 0.045 0.000 2.107 102 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 102 E C 1.857 178.518 176.600 0.102 0.000 0.982 102 E CA 1.986 58.424 56.400 0.062 0.000 0.809 102 E CB -0.639 29.101 29.700 0.066 0.000 0.756 102 E HN 0.855 nan 8.360 nan 0.000 0.459 103 T N 0.232 114.860 114.554 0.124 0.000 2.720 103 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 103 T C 1.842 176.681 174.700 0.232 0.000 1.037 103 T CA 1.649 63.880 62.100 0.219 0.000 1.144 103 T CB -0.501 68.464 68.868 0.161 0.000 0.864 103 T HN 0.328 nan 8.240 nan 0.000 0.444 104 A N 1.429 124.309 122.820 0.100 0.000 1.897 104 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 104 A C 2.266 179.819 177.584 -0.053 0.000 1.181 104 A CA 1.582 53.572 52.037 -0.080 0.000 0.620 104 A CB -0.480 18.479 19.000 -0.069 0.000 0.821 104 A HN 0.427 nan 8.150 nan 0.000 0.443 105 K N -0.298 120.106 120.400 0.007 0.000 2.057 105 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 105 K C 2.145 178.751 176.600 0.010 0.000 1.049 105 K CA 1.687 57.975 56.287 0.002 0.000 0.931 105 K CB -0.223 32.285 32.500 0.012 0.000 0.714 105 K HN 0.624 nan 8.250 nan 0.000 0.440 106 Q N -0.898 118.930 119.800 0.048 0.000 2.170 106 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 106 Q C 1.224 177.174 176.000 -0.084 0.000 0.976 106 Q CA 1.367 57.170 55.803 0.001 0.000 0.858 106 Q CB 0.001 28.756 28.738 0.029 0.000 0.907 106 Q HN 0.387 nan 8.270 nan 0.000 0.433 107 Y N -0.458 119.804 120.300 -0.063 0.000 2.490 107 Y HA 0.248 4.798 4.550 0.000 0.000 0.281 107 Y C 0.784 176.592 175.900 -0.154 0.000 1.174 107 Y CA 0.177 58.217 58.100 -0.100 0.000 1.295 107 Y CB 0.249 38.611 38.460 -0.163 0.000 1.062 107 Y HN 0.070 nan 8.280 nan 0.000 0.522 108 A N 0.421 123.219 122.820 -0.036 0.000 2.687 108 A HA -0.209 4.111 4.320 -0.000 0.000 0.299 108 A C -0.212 177.310 177.584 -0.105 0.000 1.497 108 A CA 0.299 52.301 52.037 -0.058 0.000 0.751 108 A CB -2.410 16.566 19.000 -0.040 0.000 1.048 108 A HN 0.196 nan 8.150 nan 0.000 0.464 109 I N 0.353 120.805 120.570 -0.196 0.000 2.337 109 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 109 I C 1.292 177.320 176.117 -0.149 0.000 1.046 109 I CA 0.070 61.202 61.300 -0.281 0.000 1.324 109 I CB 0.765 38.391 38.000 -0.623 0.000 1.409 109 I HN 0.452 nan 8.210 nan 0.000 0.494 110 L N 4.632 125.800 121.223 -0.092 0.000 2.537 110 L HA 0.118 4.458 4.340 -0.000 0.000 0.224 110 L C 0.925 177.783 176.870 -0.021 0.000 1.065 110 L CA 0.415 55.229 54.840 -0.043 0.000 0.860 110 L CB 0.142 42.184 42.059 -0.027 0.000 1.086 110 L HN 0.709 nan 8.230 nan 0.000 0.482 111 T N -1.960 112.578 114.554 -0.028 0.000 2.838 111 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 111 T C -0.810 173.882 174.700 -0.014 0.000 1.113 111 T CA -0.651 61.447 62.100 -0.004 0.000 1.008 111 T CB 2.236 71.108 68.868 0.007 0.000 1.259 111 T HN -0.104 nan 8.240 nan 0.000 0.520 112 L N 1.542 122.757 121.223 -0.012 0.000 2.381 112 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 112 L C -2.183 174.688 176.870 0.003 0.000 0.997 112 L CA -2.240 52.587 54.840 -0.021 0.000 0.818 112 L CB 2.378 44.359 42.059 -0.129 0.000 1.310 112 L HN 0.622 nan 8.230 nan 0.000 0.416 113 P HA 0.345 nan 4.420 nan 0.000 0.281 113 P C -1.013 176.341 177.300 0.089 0.000 1.249 113 P CA -0.310 62.847 63.100 0.095 0.000 0.810 113 P CB 1.576 33.347 31.700 0.118 0.000 1.008 114 T N 1.991 116.628 114.554 0.138 0.000 2.881 114 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 114 T C -0.427 174.383 174.700 0.184 0.000 1.000 114 T CA -0.564 61.603 62.100 0.113 0.000 0.978 114 T CB 0.830 69.715 68.868 0.029 0.000 0.997 114 T HN 0.299 nan 8.240 nan 0.000 0.443 115 N N 2.703 121.476 118.700 0.121 0.000 2.456 115 N HA 0.523 5.263 4.740 -0.000 0.000 0.288 115 N C -0.917 174.663 175.510 0.116 0.000 1.059 115 N CA -0.583 52.535 53.050 0.112 0.000 0.946 115 N CB 1.189 39.711 38.487 0.058 0.000 1.150 115 N HN 0.426 nan 8.380 nan 0.000 0.479 116 I N 2.324 122.973 120.570 0.132 0.000 2.499 116 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 116 I C -0.531 175.651 176.117 0.108 0.000 1.048 116 I CA -0.735 60.649 61.300 0.139 0.000 1.062 116 I CB 1.681 39.808 38.000 0.213 0.000 1.238 116 I HN 0.265 nan 8.210 nan 0.000 0.426 117 L N 7.540 128.831 121.223 0.113 0.000 2.272 117 L HA 0.578 4.917 4.340 -0.000 0.000 0.289 117 L C -0.992 175.967 176.870 0.149 0.000 1.032 117 L CA -0.061 54.854 54.840 0.125 0.000 0.810 117 L CB 0.982 43.110 42.059 0.115 0.000 1.205 117 L HN 0.402 nan 8.230 nan 0.000 0.422 118 L N 3.814 125.127 121.223 0.150 0.000 2.331 118 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 118 L C 0.502 177.442 176.870 0.117 0.000 1.022 118 L CA -0.718 54.202 54.840 0.134 0.000 0.812 118 L CB 1.961 44.092 42.059 0.119 0.000 1.257 118 L HN 0.776 nan 8.230 nan 0.000 0.435 119 S N 1.252 116.978 115.700 0.043 0.000 2.645 119 S HA 0.343 4.813 4.470 -0.000 0.000 0.266 119 S C -1.987 172.458 174.600 -0.259 0.000 1.258 119 S CA -1.072 57.033 58.200 -0.159 0.000 0.990 119 S CB 1.226 64.382 63.200 -0.073 0.000 0.967 119 S HN 0.410 nan 8.310 nan 0.000 0.556 120 P HA -0.051 nan 4.420 nan 0.000 0.218 120 P C 1.168 178.393 177.300 -0.126 0.000 1.148 120 P CA 1.538 64.469 63.100 -0.281 0.000 0.822 120 P CB -0.332 31.180 31.700 -0.313 0.000 0.784 121 T N -5.359 109.135 114.554 -0.100 0.000 3.235 121 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 121 T C 1.344 176.036 174.700 -0.013 0.000 1.060 121 T CA 0.219 62.294 62.100 -0.042 0.000 0.949 121 T CB -0.922 67.928 68.868 -0.030 0.000 1.020 121 T HN 0.239 nan 8.240 nan 0.000 0.564 122 G N 1.306 110.103 108.800 -0.006 0.000 2.143 122 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.249 122 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.249 122 G C -0.058 174.873 174.900 0.053 0.000 0.981 122 G CA -0.086 45.038 45.100 0.041 0.000 0.665 122 G HN 0.649 nan 8.290 nan 0.000 0.528 123 K N 0.014 120.434 120.400 0.033 0.000 2.270 123 K HA 0.501 4.821 4.320 -0.000 0.000 0.276 123 K C 0.804 177.447 176.600 0.072 0.000 1.023 123 K CA -0.526 55.786 56.287 0.043 0.000 0.955 123 K CB 1.026 33.544 32.500 0.030 0.000 0.975 123 K HN 0.268 nan 8.250 nan 0.000 0.471 124 I N 4.775 125.391 120.570 0.076 0.000 2.436 124 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 124 I C 1.086 177.252 176.117 0.082 0.000 1.083 124 I CA 0.177 61.535 61.300 0.097 0.000 1.372 124 I CB 0.340 38.394 38.000 0.091 0.000 1.408 124 I HN 0.546 nan 8.210 nan 0.000 0.516 125 L N 6.420 127.702 121.223 0.098 0.000 2.357 125 L HA 0.413 4.753 4.340 -0.000 0.000 0.211 125 L C 0.773 177.684 176.870 0.069 0.000 1.075 125 L CA 0.191 55.084 54.840 0.089 0.000 0.830 125 L CB 0.054 42.187 42.059 0.123 0.000 0.996 125 L HN 0.748 nan 8.230 nan 0.000 0.467 126 A N 0.467 123.331 122.820 0.074 0.000 2.599 126 A HA 0.741 5.061 4.320 -0.000 0.000 0.294 126 A C -1.330 176.293 177.584 0.064 0.000 1.055 126 A CA -0.672 51.398 52.037 0.056 0.000 0.683 126 A CB 1.406 20.430 19.000 0.041 0.000 1.278 126 A HN 0.214 nan 8.150 nan 0.000 0.412 127 R N 0.440 120.971 120.500 0.051 0.000 2.710 127 R HA 0.752 5.092 4.340 -0.000 0.000 0.270 127 R C -1.166 175.156 176.300 0.037 0.000 1.021 127 R CA -0.422 55.711 56.100 0.054 0.000 0.889 127 R CB 0.983 31.317 30.300 0.056 0.000 1.243 127 R HN 0.434 nan 8.270 nan 0.000 0.464 128 D N 0.398 120.821 120.400 0.038 0.000 2.870 128 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 128 D C -0.186 176.129 176.300 0.025 0.000 1.147 128 D CA 1.554 55.571 54.000 0.028 0.000 0.757 128 D CB -1.123 39.688 40.800 0.017 0.000 1.091 128 D HN 0.591 nan 8.370 nan 0.000 0.429 129 I N -2.629 117.957 120.570 0.028 0.000 2.392 129 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 129 I C 0.128 176.254 176.117 0.015 0.000 0.985 129 I CA -0.668 60.642 61.300 0.018 0.000 1.221 129 I CB 1.529 39.537 38.000 0.014 0.000 1.366 129 I HN -0.206 nan 8.210 nan 0.000 0.467 130 Q N 3.222 123.027 119.800 0.008 0.000 2.544 130 Q HA 0.620 4.960 4.340 -0.000 0.000 0.291 130 Q C 0.333 176.332 176.000 -0.002 0.000 1.068 130 Q CA -0.372 55.434 55.803 0.005 0.000 0.785 130 Q CB 2.331 31.075 28.738 0.009 0.000 1.481 130 Q HN 1.083 nan 8.270 nan 0.000 0.430 131 G N 1.353 110.150 108.800 -0.005 0.000 2.596 131 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.295 131 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.295 131 G C 0.728 175.621 174.900 -0.012 0.000 1.240 131 G CA 0.958 46.054 45.100 -0.008 0.000 0.985 131 G HN 0.769 nan 8.290 nan 0.000 0.555 132 E N 0.820 121.013 120.200 -0.012 0.000 2.153 132 E HA 0.154 4.503 4.350 -0.000 0.000 0.194 132 E C 2.807 179.397 176.600 -0.017 0.000 0.988 132 E CA 2.577 58.968 56.400 -0.016 0.000 0.811 132 E CB -0.807 28.884 29.700 -0.014 0.000 0.746 132 E HN 1.257 nan 8.360 nan 0.000 0.466 133 A N 0.274 123.087 122.820 -0.012 0.000 1.978 133 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 133 A C 2.120 179.694 177.584 -0.016 0.000 1.170 133 A CA 1.547 53.577 52.037 -0.011 0.000 0.636 133 A CB -0.601 18.397 19.000 -0.004 0.000 0.810 133 A HN 0.404 nan 8.150 nan 0.000 0.448 134 L N -0.119 121.094 121.223 -0.017 0.000 2.084 134 L HA -0.024 4.316 4.340 -0.000 0.000 0.202 134 L C 2.690 179.534 176.870 -0.043 0.000 1.074 134 L CA 2.882 57.708 54.840 -0.024 0.000 0.757 134 L CB -1.090 40.960 42.059 -0.016 0.000 0.918 134 L HN 0.477 nan 8.230 nan 0.000 0.444 135 T N -3.220 111.314 114.554 -0.034 0.000 2.821 135 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 135 T C 1.960 176.635 174.700 -0.041 0.000 1.046 135 T CA 0.842 62.923 62.100 -0.032 0.000 1.139 135 T CB -1.451 67.406 68.868 -0.020 0.000 0.871 135 T HN 0.377 nan 8.240 nan 0.000 0.454 136 G N 1.707 110.484 108.800 -0.039 0.000 2.418 136 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 136 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 136 G C 1.632 176.494 174.900 -0.063 0.000 1.158 136 G CA 1.077 46.151 45.100 -0.042 0.000 0.771 136 G HN 0.542 nan 8.290 nan 0.000 0.545 137 K N 0.357 120.716 120.400 -0.068 0.000 2.032 137 K HA 0.053 4.373 4.320 -0.000 0.000 0.209 137 K C 2.460 178.964 176.600 -0.161 0.000 1.048 137 K CA 1.031 57.265 56.287 -0.088 0.000 0.927 137 K CB -0.576 31.887 32.500 -0.062 0.000 0.712 137 K HN 0.344 nan 8.250 nan 0.000 0.441 138 L N 0.464 121.568 121.223 -0.198 0.000 2.056 138 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 138 L C 2.586 179.259 176.870 -0.328 0.000 1.078 138 L CA 1.384 56.003 54.840 -0.367 0.000 0.749 138 L CB -0.412 41.352 42.059 -0.492 0.000 0.901 138 L HN 0.243 nan 8.230 nan 0.000 0.433 139 K N 0.166 120.483 120.400 -0.138 0.000 2.152 139 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 139 K C 2.003 178.545 176.600 -0.097 0.000 1.048 139 K CA 1.601 57.859 56.287 -0.048 0.000 0.933 139 K CB 0.135 32.628 32.500 -0.011 0.000 0.721 139 K HN 0.104 nan 8.250 nan 0.000 0.447 140 E N 0.582 120.708 120.200 -0.123 0.000 2.107 140 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 140 E C 1.795 178.296 176.600 -0.166 0.000 0.982 140 E CA 0.955 57.287 56.400 -0.113 0.000 0.809 140 E CB 0.044 29.688 29.700 -0.092 0.000 0.756 140 E HN 0.303 nan 8.360 nan 0.000 0.459 141 L N -0.429 120.622 121.223 -0.286 0.000 2.209 141 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 141 L C 0.837 177.439 176.870 -0.447 0.000 1.094 141 L CA 0.147 54.718 54.840 -0.448 0.000 0.790 141 L CB 0.001 41.579 42.059 -0.801 0.000 0.932 141 L HN 0.065 nan 8.230 nan 0.000 0.447 142 L N 0.000 120.983 121.223 -0.400 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 54.673 54.840 -0.279 0.000 0.813 142 L CB 0.000 41.782 42.059 -0.462 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502