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 2cdp_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIAVEAENFN AVGGXXXXXX XXPVSVYTVN GNTAINYVNQ GDYADYTIAV DATA SEQUENCE AQAGNYTISY QAGSGVTGGS IEFLVNENGS WASKTVTAVP NQGWDNFQPL DATA SEQUENCE NGGSVYLSAG THQVRLHGAG SNNWQWNLDK FTLSN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.620 174.600 0.034 0.000 1.055 4 S CA 0.000 58.244 58.200 0.073 0.000 1.107 4 S CB 0.000 63.215 63.200 0.024 0.000 0.593 5 I N 3.722 124.293 120.570 0.002 0.000 2.447 5 I HA 0.697 4.867 4.170 0.000 0.000 0.287 5 I C 0.054 176.092 176.117 -0.131 0.000 1.023 5 I CA -0.660 60.601 61.300 -0.065 0.000 1.083 5 I CB 1.841 39.788 38.000 -0.089 0.000 1.245 5 I HN 0.714 nan 8.210 nan 0.000 0.434 6 A N 6.462 129.185 122.820 -0.162 0.000 2.318 6 A HA 0.863 5.184 4.320 0.000 0.000 0.324 6 A C -0.820 176.559 177.584 -0.341 0.000 1.170 6 A CA -0.522 51.370 52.037 -0.241 0.000 0.810 6 A CB 1.283 20.193 19.000 -0.150 0.000 1.198 6 A HN 0.442 nan 8.150 nan 0.000 0.484 7 V N 3.073 122.617 119.914 -0.616 0.000 2.531 7 V HA 0.314 4.434 4.120 0.000 0.000 0.301 7 V C -0.465 175.331 176.094 -0.496 0.000 1.034 7 V CA -0.837 61.067 62.300 -0.660 0.000 0.865 7 V CB 1.716 32.824 31.823 -1.192 0.000 0.995 7 V HN 0.915 nan 8.190 nan 0.000 0.424 8 E N 2.621 122.699 120.200 -0.203 0.000 2.290 8 E HA 0.292 4.643 4.350 0.000 0.000 0.277 8 E C 1.106 177.759 176.600 0.089 0.000 1.035 8 E CA 0.245 56.609 56.400 -0.060 0.000 0.873 8 E CB 1.825 31.515 29.700 -0.018 0.000 1.029 8 E HN 0.771 nan 8.360 nan 0.000 0.419 9 A N 4.438 127.362 122.820 0.174 0.000 1.940 9 A HA -0.218 4.102 4.320 0.000 0.000 0.219 9 A C 1.717 179.675 177.584 0.624 0.000 1.176 9 A CA 1.591 53.895 52.037 0.444 0.000 0.631 9 A CB -0.330 18.906 19.000 0.393 0.000 0.814 9 A HN 0.657 nan 8.150 nan 0.000 0.446 10 E N 0.119 120.531 120.200 0.354 0.000 2.409 10 E HA -0.170 4.180 4.350 0.000 0.000 0.198 10 E C 0.608 177.171 176.600 -0.060 0.000 1.024 10 E CA 1.081 57.623 56.400 0.238 0.000 0.861 10 E CB -0.607 29.161 29.700 0.114 0.000 0.788 10 E HN 0.483 nan 8.360 nan 0.000 0.521 11 N N 0.939 119.706 118.700 0.112 0.000 2.484 11 N HA 0.039 4.779 4.740 0.000 0.000 0.245 11 N C -0.762 174.822 175.510 0.123 0.000 1.184 11 N CA -0.437 52.632 53.050 0.031 0.000 0.884 11 N CB -0.651 37.884 38.487 0.080 0.000 1.182 11 N HN 0.128 nan 8.380 nan 0.000 0.493 12 F N -1.501 118.535 119.950 0.143 0.000 2.406 12 F HA 0.375 4.902 4.527 0.000 0.000 0.327 12 F C 1.186 176.920 175.800 -0.111 0.000 1.153 12 F CA -0.765 57.103 58.000 -0.219 0.000 1.218 12 F CB 0.303 39.064 39.000 -0.399 0.000 1.215 12 F HN -0.106 nan 8.300 nan 0.000 0.570 13 N N 0.537 119.304 118.700 0.112 0.000 2.368 13 N HA 0.379 5.119 4.740 0.000 0.000 0.176 13 N C -0.259 175.375 175.510 0.207 0.000 1.021 13 N CA 0.569 53.695 53.050 0.126 0.000 0.888 13 N CB 0.233 38.781 38.487 0.100 0.000 0.995 13 N HN 0.770 nan 8.380 nan 0.000 0.437 14 A N 0.142 123.098 122.820 0.227 0.000 2.610 14 A HA 0.611 4.931 4.320 0.000 0.000 0.291 14 A C -1.362 176.138 177.584 -0.141 0.000 1.086 14 A CA -0.692 51.423 52.037 0.131 0.000 0.677 14 A CB 0.975 20.050 19.000 0.124 0.000 1.278 14 A HN -0.048 nan 8.150 nan 0.000 0.414 15 V N -1.804 117.898 119.914 -0.353 0.000 3.040 15 V HA 1.071 5.191 4.120 0.000 0.000 0.312 15 V C 0.063 175.675 176.094 -0.803 0.000 1.115 15 V CA 0.117 61.984 62.300 -0.723 0.000 0.998 15 V CB 1.364 32.671 31.823 -0.860 0.000 1.042 15 V HN 2.261 nan 8.190 nan 0.000 0.433 16 G N -0.768 107.208 108.800 -1.373 0.000 2.682 16 G HA2 0.964 4.924 3.960 0.000 0.000 0.303 16 G HA3 0.964 4.924 3.960 0.000 0.000 0.303 16 G C -0.139 174.348 174.900 -0.688 0.000 1.341 16 G CA -0.061 44.454 45.100 -0.975 0.000 0.784 16 G HN 2.451 nan 8.290 nan 0.000 0.497 27 V N 0.843 120.618 119.914 -0.231 0.000 2.583 27 V HA 0.243 4.363 4.120 0.000 0.000 0.302 27 V C 0.422 176.444 176.094 -0.120 0.000 1.033 27 V CA 0.959 63.135 62.300 -0.208 0.000 1.194 27 V CB -0.368 31.232 31.823 -0.373 0.000 0.879 27 V HN 0.611 nan 8.190 nan 0.000 0.482 28 S N 3.733 119.456 115.700 0.038 0.000 2.689 28 S HA 0.742 5.212 4.470 0.000 0.000 0.306 28 S C -0.403 174.360 174.600 0.272 0.000 1.104 28 S CA -0.751 57.527 58.200 0.130 0.000 0.973 28 S CB 2.150 65.405 63.200 0.091 0.000 1.121 28 S HN 0.433 nan 8.310 nan 0.000 0.523 29 V N 2.267 122.367 119.914 0.310 0.000 2.532 29 V HA 0.630 4.750 4.120 0.000 0.000 0.295 29 V C -0.733 175.593 176.094 0.387 0.000 1.041 29 V CA -0.512 62.002 62.300 0.357 0.000 0.926 29 V CB 0.555 32.540 31.823 0.270 0.000 0.992 29 V HN 0.930 nan 8.190 nan 0.000 0.457 30 Y N 1.183 121.583 120.300 0.167 0.000 2.655 30 Y HA 0.854 5.405 4.550 0.001 0.000 0.336 30 Y C -0.485 175.504 175.900 0.148 0.000 1.154 30 Y CA -0.985 57.204 58.100 0.149 0.000 1.055 30 Y CB 2.018 40.574 38.460 0.160 0.000 1.295 30 Y HN 0.569 nan 8.280 nan 0.000 0.465 31 T N 0.635 115.134 114.554 -0.090 0.000 2.861 31 T HA 0.740 5.090 4.350 0.000 0.000 0.287 31 T C -1.100 173.492 174.700 -0.179 0.000 1.003 31 T CA -0.681 61.309 62.100 -0.183 0.000 0.977 31 T CB 1.392 70.242 68.868 -0.030 0.000 0.996 31 T HN 1.284 nan 8.240 nan 0.000 0.448 32 V N -0.164 119.649 119.914 -0.169 0.000 2.851 32 V HA 0.574 4.694 4.120 0.000 0.000 0.307 32 V C -0.238 175.865 176.094 0.016 0.000 1.129 32 V CA -1.434 60.841 62.300 -0.041 0.000 0.932 32 V CB 1.485 33.298 31.823 -0.017 0.000 1.024 32 V HN 0.953 nan 8.190 nan 0.000 0.426 33 N N 2.388 121.102 118.700 0.024 0.000 2.708 33 N HA -0.238 4.502 4.740 0.000 0.000 0.249 33 N C 1.314 176.846 175.510 0.037 0.000 1.097 33 N CA 2.024 55.093 53.050 0.031 0.000 0.710 33 N CB -1.219 37.287 38.487 0.031 0.000 1.032 33 N HN 2.177 nan 8.380 nan 0.000 0.551 34 G N -1.446 107.370 108.800 0.027 0.000 2.205 34 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 34 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 34 G C 0.044 174.959 174.900 0.025 0.000 0.980 34 G CA 0.567 45.681 45.100 0.023 0.000 0.632 34 G HN 0.629 nan 8.290 nan 0.000 0.533 35 N N 0.435 119.160 118.700 0.042 0.000 2.509 35 N HA 0.578 5.318 4.740 0.000 0.000 0.287 35 N C -0.362 175.132 175.510 -0.026 0.000 1.121 35 N CA 0.208 53.284 53.050 0.044 0.000 0.977 35 N CB 1.057 39.650 38.487 0.178 0.000 1.167 35 N HN 0.116 nan 8.380 nan 0.000 0.476 36 T N 0.881 115.405 114.554 -0.050 0.000 2.829 36 T HA 0.778 5.128 4.350 0.000 0.000 0.280 36 T C -0.582 174.064 174.700 -0.089 0.000 0.999 36 T CA -0.536 61.523 62.100 -0.068 0.000 0.983 36 T CB 1.470 70.328 68.868 -0.017 0.000 0.968 36 T HN 0.616 nan 8.240 nan 0.000 0.446 37 A N 2.341 125.124 122.820 -0.062 0.000 2.557 37 A HA 0.869 5.189 4.320 0.000 0.000 0.292 37 A C -1.298 176.468 177.584 0.304 0.000 1.139 37 A CA -1.007 51.035 52.037 0.009 0.000 0.665 37 A CB 0.903 19.775 19.000 -0.212 0.000 1.285 37 A HN 0.964 nan 8.150 nan 0.000 0.433 38 I N -0.601 120.201 120.570 0.387 0.000 2.460 38 I HA 0.773 4.943 4.170 0.000 0.000 0.298 38 I C -0.380 175.998 176.117 0.435 0.000 0.989 38 I CA -0.699 60.860 61.300 0.432 0.000 1.173 38 I CB 1.780 39.999 38.000 0.365 0.000 1.338 38 I HN 0.806 nan 8.210 nan 0.000 0.456 39 N N 2.860 121.718 118.700 0.263 0.000 3.278 39 N HA 0.343 5.083 4.740 0.000 0.000 0.307 39 N C -0.438 175.082 175.510 0.017 0.000 1.551 39 N CA -1.021 52.019 53.050 -0.017 0.000 0.794 39 N CB 0.189 38.349 38.487 -0.545 0.000 1.770 39 N HN 0.820 nan 8.380 nan 0.000 0.612 40 Y N -1.921 118.278 120.300 -0.168 0.000 3.491 40 Y HA -0.167 4.383 4.550 0.000 0.000 0.215 40 Y C -0.335 175.423 175.900 -0.236 0.000 1.219 40 Y CA 0.344 58.391 58.100 -0.089 0.000 1.485 40 Y CB -1.768 36.636 38.460 -0.094 0.000 1.450 40 Y HN 0.333 nan 8.280 nan 0.000 0.603 41 V N 1.329 121.110 119.914 -0.222 0.000 2.387 41 V HA 0.159 4.279 4.120 0.000 0.000 0.260 41 V C 0.502 176.296 176.094 -0.499 0.000 1.054 41 V CA -0.366 61.659 62.300 -0.458 0.000 0.967 41 V CB 0.817 32.132 31.823 -0.846 0.000 1.036 41 V HN 0.319 nan 8.190 nan 0.000 0.481 42 N N 2.516 120.904 118.700 -0.519 0.000 2.502 42 N HA 0.340 5.080 4.740 0.000 0.000 0.280 42 N C -0.204 175.048 175.510 -0.430 0.000 1.223 42 N CA -0.828 51.879 53.050 -0.571 0.000 0.966 42 N CB 0.646 38.737 38.487 -0.660 0.000 1.203 42 N HN 0.717 nan 8.380 nan 0.000 0.565 43 Q N 0.349 119.934 119.800 -0.358 0.000 2.269 43 Q HA 0.069 4.409 4.340 0.000 0.000 0.300 43 Q C 0.631 176.511 176.000 -0.201 0.000 1.070 43 Q CA 1.102 56.756 55.803 -0.248 0.000 0.957 43 Q CB -0.183 28.450 28.738 -0.174 0.000 1.131 43 Q HN 0.897 nan 8.270 nan 0.000 0.377 44 G N 3.694 112.384 108.800 -0.184 0.000 2.205 44 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 44 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 44 G C -0.300 174.649 174.900 0.083 0.000 0.980 44 G CA 0.184 45.306 45.100 0.037 0.000 0.632 44 G HN 0.698 nan 8.290 nan 0.000 0.533 45 D N 0.020 120.356 120.400 -0.105 0.000 2.357 45 D HA 0.584 5.225 4.640 0.000 0.000 0.242 45 D C 0.431 176.739 176.300 0.013 0.000 1.153 45 D CA 0.811 54.721 54.000 -0.149 0.000 0.918 45 D CB 0.575 41.185 40.800 -0.316 0.000 1.181 45 D HN 0.663 nan 8.370 nan 0.000 0.435 46 Y N -1.876 118.359 120.300 -0.107 0.000 2.625 46 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 46 Y C -1.718 174.083 175.900 -0.164 0.000 1.123 46 Y CA -1.497 56.557 58.100 -0.076 0.000 1.046 46 Y CB 1.015 39.405 38.460 -0.117 0.000 1.299 46 Y HN 0.360 nan 8.280 nan 0.000 0.464 47 A N 1.790 124.642 122.820 0.052 0.000 2.422 47 A HA 0.688 5.008 4.320 0.000 0.000 0.302 47 A C -1.886 175.633 177.584 -0.109 0.000 1.041 47 A CA -0.681 51.259 52.037 -0.161 0.000 0.708 47 A CB 1.283 20.224 19.000 -0.098 0.000 1.257 47 A HN 0.710 nan 8.150 nan 0.000 0.414 48 D N 0.480 120.735 120.400 -0.241 0.000 2.185 48 D HA 0.692 5.332 4.640 0.000 0.000 0.247 48 D C -1.155 174.909 176.300 -0.394 0.000 1.027 48 D CA 0.555 54.475 54.000 -0.133 0.000 0.861 48 D CB 1.183 42.053 40.800 0.118 0.000 1.202 48 D HN 0.413 nan 8.370 nan 0.000 0.453 49 Y N -0.675 119.777 120.300 0.253 0.000 2.609 49 Y HA 0.480 5.031 4.550 0.001 0.000 0.342 49 Y C 0.256 176.289 175.900 0.222 0.000 1.058 49 Y CA -0.904 57.353 58.100 0.262 0.000 1.055 49 Y CB 1.985 40.660 38.460 0.357 0.000 1.292 49 Y HN 0.029 nan 8.280 nan 0.000 0.476 50 T N 3.826 118.588 114.554 0.348 0.000 2.823 50 T HA 0.734 5.084 4.350 0.000 0.000 0.279 50 T C -0.674 174.155 174.700 0.215 0.000 0.998 50 T CA -0.623 61.619 62.100 0.238 0.000 0.994 50 T CB 0.673 69.634 68.868 0.154 0.000 0.960 50 T HN 0.552 nan 8.240 nan 0.000 0.448 51 I N -0.677 120.008 120.570 0.192 0.000 2.785 51 I HA 0.960 5.130 4.170 0.000 0.000 0.302 51 I C -0.824 175.358 176.117 0.109 0.000 1.069 51 I CA -1.609 59.771 61.300 0.133 0.000 1.045 51 I CB 2.059 40.139 38.000 0.133 0.000 1.236 51 I HN 0.647 nan 8.210 nan 0.000 0.429 52 A N 4.687 127.542 122.820 0.058 0.000 2.304 52 A HA 0.744 5.064 4.320 0.000 0.000 0.314 52 A C -0.827 176.771 177.584 0.024 0.000 1.187 52 A CA -0.591 51.473 52.037 0.045 0.000 0.810 52 A CB 1.329 20.344 19.000 0.025 0.000 1.183 52 A HN 0.551 nan 8.150 nan 0.000 0.487 53 V N 2.965 122.907 119.914 0.047 0.000 2.357 53 V HA 0.453 4.574 4.120 0.000 0.000 0.284 53 V C 1.148 177.274 176.094 0.053 0.000 1.018 53 V CA 0.307 62.611 62.300 0.007 0.000 0.841 53 V CB 0.888 32.704 31.823 -0.012 0.000 0.991 53 V HN 1.111 nan 8.190 nan 0.000 0.437 54 A N 4.137 126.994 122.820 0.063 0.000 1.898 54 A HA 0.097 4.417 4.320 0.000 0.000 0.214 54 A C 0.941 178.571 177.584 0.076 0.000 1.183 54 A CA 0.815 52.889 52.037 0.062 0.000 0.622 54 A CB 0.109 19.140 19.000 0.052 0.000 0.824 54 A HN 0.688 nan 8.150 nan 0.000 0.444 55 Q N -0.233 119.635 119.800 0.112 0.000 2.331 55 Q HA 0.585 4.925 4.340 0.000 0.000 0.267 55 Q C -0.646 175.426 176.000 0.120 0.000 1.006 55 Q CA -0.348 55.512 55.803 0.096 0.000 0.818 55 Q CB 1.622 30.401 28.738 0.067 0.000 1.276 55 Q HN 0.366 nan 8.270 nan 0.000 0.450 56 A N 1.684 124.548 122.820 0.074 0.000 2.540 56 A HA 0.580 4.900 4.320 0.000 0.000 0.239 56 A C 0.585 178.145 177.584 -0.040 0.000 1.061 56 A CA 1.077 53.119 52.037 0.009 0.000 0.758 56 A CB 0.043 19.099 19.000 0.094 0.000 0.991 56 A HN 0.854 nan 8.150 nan 0.000 0.502 57 G N 1.441 110.086 108.800 -0.258 0.000 2.317 57 G HA2 0.337 4.297 3.960 0.000 0.000 0.293 57 G HA3 0.337 4.297 3.960 0.000 0.000 0.293 57 G C -1.452 173.288 174.900 -0.267 0.000 1.287 57 G CA -0.956 44.024 45.100 -0.200 0.000 0.850 57 G HN 0.665 nan 8.290 nan 0.000 0.515 58 N N 0.088 118.713 118.700 -0.126 0.000 2.422 58 N HA 0.538 5.279 4.740 0.000 0.000 0.264 58 N C -1.426 173.919 175.510 -0.276 0.000 1.063 58 N CA 0.139 53.155 53.050 -0.057 0.000 0.959 58 N CB 0.608 39.097 38.487 0.004 0.000 1.087 58 N HN 0.375 nan 8.380 nan 0.000 0.483 59 Y N -0.127 120.109 120.300 -0.105 0.000 2.341 59 Y HA 0.238 4.788 4.550 0.000 0.000 0.338 59 Y C 0.781 176.594 175.900 -0.145 0.000 0.965 59 Y CA -0.989 57.039 58.100 -0.120 0.000 1.108 59 Y CB 1.310 39.690 38.460 -0.133 0.000 1.180 59 Y HN 0.342 nan 8.280 nan 0.000 0.458 60 T N 1.872 116.416 114.554 -0.018 0.000 2.832 60 T HA 0.566 4.916 4.350 0.000 0.000 0.296 60 T C -0.239 174.392 174.700 -0.115 0.000 0.968 60 T CA -0.561 61.492 62.100 -0.077 0.000 1.107 60 T CB 0.215 69.037 68.868 -0.076 0.000 0.916 60 T HN 0.423 nan 8.240 nan 0.000 0.517 61 I N 3.375 123.804 120.570 -0.235 0.000 2.365 61 I HA 0.375 4.545 4.170 0.000 0.000 0.291 61 I C 0.376 176.268 176.117 -0.374 0.000 1.004 61 I CA -0.460 60.618 61.300 -0.371 0.000 1.311 61 I CB 1.304 38.919 38.000 -0.643 0.000 1.401 61 I HN 0.788 nan 8.210 nan 0.000 0.491 62 S N 4.858 120.353 115.700 -0.341 0.000 2.536 62 S HA 0.678 5.148 4.470 0.000 0.000 0.287 62 S C -1.099 173.324 174.600 -0.294 0.000 1.101 62 S CA -0.907 57.122 58.200 -0.285 0.000 0.950 62 S CB 1.218 64.355 63.200 -0.106 0.000 1.056 62 S HN 0.315 nan 8.310 nan 0.000 0.481 63 Y N 0.619 120.939 120.300 0.034 0.000 2.446 63 Y HA 0.483 5.033 4.550 0.000 0.000 0.338 63 Y C 0.388 176.316 175.900 0.047 0.000 1.055 63 Y CA -0.958 57.168 58.100 0.042 0.000 1.101 63 Y CB 1.213 39.641 38.460 -0.053 0.000 1.221 63 Y HN 0.483 nan 8.280 nan 0.000 0.460 64 Q N 2.412 122.344 119.800 0.219 0.000 2.465 64 Q HA 0.651 4.991 4.340 0.000 0.000 0.237 64 Q C -0.822 175.299 176.000 0.201 0.000 1.051 64 Q CA -0.360 55.548 55.803 0.176 0.000 0.874 64 Q CB 1.341 30.142 28.738 0.106 0.000 1.207 64 Q HN 0.765 nan 8.270 nan 0.000 0.508 65 A N 1.058 124.037 122.820 0.266 0.000 2.423 65 A HA 0.980 5.300 4.320 0.000 0.000 0.304 65 A C -0.273 177.550 177.584 0.399 0.000 1.104 65 A CA -0.387 51.831 52.037 0.303 0.000 0.757 65 A CB 1.972 21.016 19.000 0.073 0.000 1.313 65 A HN 0.574 nan 8.150 nan 0.000 0.423 66 G N -0.836 108.254 108.800 0.484 0.000 2.642 66 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 66 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 66 G C -0.944 174.072 174.900 0.192 0.000 1.341 66 G CA 0.118 45.372 45.100 0.257 0.000 0.916 66 G HN 1.378 nan 8.290 nan 0.000 0.474 67 S N -1.874 113.753 115.700 -0.123 0.000 2.579 67 S HA 0.681 5.151 4.470 0.000 0.000 0.272 67 S C 0.357 174.337 174.600 -1.033 0.000 1.141 67 S CA 0.260 58.099 58.200 -0.602 0.000 0.843 67 S CB 1.590 64.599 63.200 -0.319 0.000 1.122 67 S HN 1.493 nan 8.310 nan 0.000 0.468 68 G N 0.777 108.307 108.800 -2.116 0.000 3.651 68 G HA2 0.486 4.447 3.960 0.000 0.000 0.279 68 G HA3 0.486 4.447 3.960 0.000 0.000 0.279 68 G C -0.180 174.320 174.900 -0.667 0.000 1.024 68 G CA 0.345 44.642 45.100 -1.339 0.000 0.813 68 G HN 1.253 nan 8.290 nan 0.000 0.518 69 V N -3.870 115.720 119.914 -0.538 0.000 3.130 69 V HA 0.739 4.859 4.120 0.000 0.000 0.310 69 V C -0.332 175.688 176.094 -0.123 0.000 1.158 69 V CA -0.929 61.267 62.300 -0.175 0.000 1.029 69 V CB 1.354 33.199 31.823 0.038 0.000 1.057 69 V HN -0.105 nan 8.190 nan 0.000 0.436 70 T N 2.035 116.561 114.554 -0.046 0.000 2.817 70 T HA 0.624 4.974 4.350 0.000 0.000 0.293 70 T C 0.914 175.626 174.700 0.020 0.000 0.964 70 T CA 0.993 63.082 62.100 -0.017 0.000 1.085 70 T CB 0.663 69.524 68.868 -0.011 0.000 0.921 70 T HN 2.148 nan 8.240 nan 0.000 0.502 71 G N 2.334 111.151 108.800 0.029 0.000 2.159 71 G HA2 -0.045 3.915 3.960 0.000 0.000 0.170 71 G HA3 -0.045 3.915 3.960 0.000 0.000 0.170 71 G C 0.285 175.230 174.900 0.076 0.000 1.007 71 G CA -0.437 44.692 45.100 0.048 0.000 0.672 71 G HN 1.071 nan 8.290 nan 0.000 0.507 72 G N -0.074 108.788 108.800 0.103 0.000 2.338 72 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 72 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 72 G C -0.256 174.774 174.900 0.218 0.000 1.140 72 G CA 0.488 45.713 45.100 0.208 0.000 0.860 72 G HN 0.788 nan 8.290 nan 0.000 0.470 73 S N 0.633 116.494 115.700 0.268 0.000 2.541 73 S HA 0.473 4.943 4.470 0.000 0.000 0.280 73 S C -0.485 174.202 174.600 0.145 0.000 1.112 73 S CA -0.446 57.828 58.200 0.124 0.000 0.925 73 S CB 1.584 64.827 63.200 0.072 0.000 1.067 73 S HN 0.523 nan 8.310 nan 0.000 0.479 74 I N 2.303 122.736 120.570 -0.227 0.000 2.312 74 I HA 0.305 4.475 4.170 0.000 0.000 0.290 74 I C 0.351 176.401 176.117 -0.112 0.000 1.008 74 I CA -0.246 60.800 61.300 -0.424 0.000 1.226 74 I CB 0.980 38.225 38.000 -1.258 0.000 1.371 74 I HN 0.597 nan 8.210 nan 0.000 0.468 75 E N 6.897 127.135 120.200 0.063 0.000 2.200 75 E HA 0.257 4.607 4.350 0.000 0.000 0.283 75 E C -1.527 175.179 176.600 0.178 0.000 1.015 75 E CA -0.612 55.880 56.400 0.153 0.000 0.819 75 E CB 1.180 31.020 29.700 0.234 0.000 1.081 75 E HN 0.471 nan 8.360 nan 0.000 0.397 76 F N 5.795 125.779 119.950 0.057 0.000 2.385 76 F HA 0.376 4.904 4.527 0.000 0.000 0.360 76 F C -1.458 174.383 175.800 0.068 0.000 1.122 76 F CA -0.724 57.304 58.000 0.047 0.000 1.090 76 F CB 0.479 39.516 39.000 0.062 0.000 1.150 76 F HN 0.372 nan 8.300 nan 0.000 0.472 77 L N 6.121 127.301 121.223 -0.072 0.000 2.341 77 L HA 0.730 5.070 4.340 0.000 0.000 0.267 77 L C -0.949 176.033 176.870 0.187 0.000 1.009 77 L CA -0.994 53.918 54.840 0.120 0.000 0.819 77 L CB 1.951 44.047 42.059 0.061 0.000 1.323 77 L HN 0.298 nan 8.230 nan 0.000 0.425 78 V N 0.776 120.916 119.914 0.377 0.000 2.604 78 V HA 0.384 4.504 4.120 0.000 0.000 0.305 78 V C -0.315 175.913 176.094 0.223 0.000 1.043 78 V CA -0.820 61.687 62.300 0.345 0.000 0.888 78 V CB 1.878 33.856 31.823 0.258 0.000 0.995 78 V HN 0.754 nan 8.190 nan 0.000 0.429 79 N N 3.454 122.070 118.700 -0.139 0.000 2.442 79 N HA 0.180 4.920 4.740 0.000 0.000 0.265 79 N C -0.652 174.725 175.510 -0.221 0.000 1.138 79 N CA -0.003 52.677 53.050 -0.617 0.000 0.956 79 N CB 0.852 38.649 38.487 -1.150 0.000 1.067 79 N HN 0.752 nan 8.380 nan 0.000 0.474 80 E N 2.656 122.751 120.200 -0.175 0.000 2.182 80 E HA 0.164 4.515 4.350 0.000 0.000 0.258 80 E C -0.812 175.731 176.600 -0.096 0.000 0.879 80 E CA -0.581 55.782 56.400 -0.062 0.000 0.754 80 E CB 0.481 30.189 29.700 0.014 0.000 1.162 80 E HN 0.578 nan 8.360 nan 0.000 0.419 81 N N 2.535 121.181 118.700 -0.090 0.000 2.686 81 N HA -0.288 4.452 4.740 0.000 0.000 0.261 81 N C 0.649 176.088 175.510 -0.118 0.000 1.001 81 N CA 0.541 53.539 53.050 -0.087 0.000 0.764 81 N CB -0.631 37.827 38.487 -0.049 0.000 0.898 81 N HN 0.975 nan 8.380 nan 0.000 0.544 82 G N -1.478 107.212 108.800 -0.184 0.000 2.176 82 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 82 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 82 G C 0.009 174.756 174.900 -0.254 0.000 0.979 82 G CA 0.355 45.333 45.100 -0.203 0.000 0.641 82 G HN 1.280 nan 8.290 nan 0.000 0.530 83 S N -1.177 114.359 115.700 -0.274 0.000 2.549 83 S HA 0.659 5.129 4.470 0.000 0.000 0.280 83 S C -0.600 173.834 174.600 -0.278 0.000 1.109 83 S CA -0.909 57.144 58.200 -0.245 0.000 0.905 83 S CB 1.446 64.595 63.200 -0.085 0.000 1.081 83 S HN 0.551 nan 8.310 nan 0.000 0.477 84 W N 1.647 122.919 121.300 -0.046 0.000 2.266 84 W HA 0.563 5.223 4.660 0.000 0.000 0.317 84 W C 0.440 176.945 176.519 -0.022 0.000 1.310 84 W CA -0.241 57.073 57.345 -0.051 0.000 1.207 84 W CB 0.935 30.329 29.460 -0.110 0.000 1.199 84 W HN 0.944 nan 8.180 nan 0.000 0.544 85 A N 3.309 126.291 122.820 0.270 0.000 2.291 85 A HA 0.478 4.798 4.320 0.000 0.000 0.311 85 A C -0.262 177.446 177.584 0.206 0.000 1.224 85 A CA -0.621 51.526 52.037 0.183 0.000 0.821 85 A CB 1.053 20.136 19.000 0.138 0.000 1.172 85 A HN 0.436 nan 8.150 nan 0.000 0.494 86 S N 1.729 117.525 115.700 0.160 0.000 2.533 86 S HA 0.248 4.718 4.470 0.000 0.000 0.282 86 S C 0.820 175.524 174.600 0.172 0.000 1.304 86 S CA -0.124 58.170 58.200 0.157 0.000 1.063 86 S CB 0.338 63.608 63.200 0.117 0.000 0.881 86 S HN 0.630 nan 8.310 nan 0.000 0.493 87 K N 2.252 122.785 120.400 0.221 0.000 2.312 87 K HA 0.205 4.525 4.320 0.000 0.000 0.206 87 K C 0.736 177.414 176.600 0.131 0.000 1.121 87 K CA 0.862 57.264 56.287 0.192 0.000 0.923 87 K CB -0.393 32.263 32.500 0.259 0.000 1.162 87 K HN 0.819 nan 8.250 nan 0.000 0.478 88 T N -1.648 113.001 114.554 0.159 0.000 2.900 88 T HA 0.633 4.983 4.350 0.000 0.000 0.303 88 T C -0.926 173.858 174.700 0.139 0.000 1.142 88 T CA -0.800 61.365 62.100 0.108 0.000 1.007 88 T CB 2.078 70.973 68.868 0.045 0.000 1.156 88 T HN -0.199 nan 8.240 nan 0.000 0.490 89 V N 1.898 121.871 119.914 0.099 0.000 2.525 89 V HA 0.656 4.776 4.120 0.000 0.000 0.299 89 V C -0.464 175.665 176.094 0.059 0.000 1.034 89 V CA -0.607 61.744 62.300 0.085 0.000 0.863 89 V CB 1.949 33.820 31.823 0.080 0.000 0.999 89 V HN 1.177 nan 8.190 nan 0.000 0.423 90 T N 4.074 118.646 114.554 0.030 0.000 2.847 90 T HA 0.636 4.986 4.350 0.000 0.000 0.291 90 T C 0.154 174.835 174.700 -0.031 0.000 0.998 90 T CA -0.267 61.844 62.100 0.020 0.000 0.967 90 T CB 1.588 70.508 68.868 0.087 0.000 0.954 90 T HN 0.924 nan 8.240 nan 0.000 0.441 91 A N 3.191 126.012 122.820 0.001 0.000 2.477 91 A HA 0.525 4.845 4.320 0.000 0.000 0.246 91 A C 0.243 177.819 177.584 -0.014 0.000 1.078 91 A CA -0.293 51.746 52.037 0.004 0.000 0.770 91 A CB 0.117 19.125 19.000 0.014 0.000 1.011 91 A HN 0.696 nan 8.150 nan 0.000 0.494 92 V N 5.634 125.543 119.914 -0.007 0.000 2.370 92 V HA 0.280 4.400 4.120 0.000 0.000 0.279 92 V C -2.033 174.058 176.094 -0.006 0.000 1.029 92 V CA -1.285 61.008 62.300 -0.011 0.000 0.870 92 V CB 1.097 32.929 31.823 0.016 0.000 0.984 92 V HN 0.819 nan 8.190 nan 0.000 0.451 93 P HA 0.092 nan 4.420 nan 0.000 0.269 93 P C -0.405 176.852 177.300 -0.072 0.000 1.209 93 P CA -0.205 62.878 63.100 -0.030 0.000 0.776 93 P CB 0.333 32.024 31.700 -0.016 0.000 0.876 94 N N 2.383 121.023 118.700 -0.099 0.000 2.555 94 N HA 0.030 4.771 4.740 0.000 0.000 0.244 94 N C -0.173 175.251 175.510 -0.144 0.000 1.114 94 N CA 0.241 53.189 53.050 -0.170 0.000 0.963 94 N CB -0.154 38.236 38.487 -0.161 0.000 1.276 94 N HN 0.292 nan 8.380 nan 0.000 0.510 95 Q N 1.866 121.576 119.800 -0.149 0.000 2.110 95 Q HA 0.330 4.670 4.340 0.000 0.000 0.232 95 Q C -0.361 175.561 176.000 -0.130 0.000 0.810 95 Q CA -0.400 55.337 55.803 -0.111 0.000 1.083 95 Q CB 0.913 29.612 28.738 -0.066 0.000 1.193 95 Q HN 0.711 nan 8.270 nan 0.000 0.471 96 G N -0.178 108.499 108.800 -0.205 0.000 2.906 96 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 96 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 96 G C -0.409 174.394 174.900 -0.162 0.000 1.170 96 G CA -0.931 44.059 45.100 -0.184 0.000 0.775 96 G HN 0.345 nan 8.290 nan 0.000 0.630 97 W N 0.100 121.366 121.300 -0.057 0.000 2.325 97 W HA -0.005 4.655 4.660 0.000 0.000 0.299 97 W C 1.896 178.381 176.519 -0.057 0.000 1.215 97 W CA 1.404 58.734 57.345 -0.024 0.000 1.244 97 W CB 0.149 29.569 29.460 -0.066 0.000 1.140 97 W HN 0.587 nan 8.180 nan 0.000 0.523 98 D N -1.062 119.371 120.400 0.055 0.000 2.349 98 D HA -0.031 4.609 4.640 0.000 0.000 0.214 98 D C 0.036 175.897 176.300 -0.732 0.000 1.063 98 D CA 0.490 54.329 54.000 -0.269 0.000 0.847 98 D CB -0.441 40.336 40.800 -0.039 0.000 0.933 98 D HN 0.047 nan 8.370 nan 0.000 0.513 99 N N 1.136 119.554 118.700 -0.470 0.000 2.918 99 N HA 0.031 4.771 4.740 0.000 0.000 0.247 99 N C -1.189 174.168 175.510 -0.255 0.000 1.117 99 N CA -0.402 52.449 53.050 -0.332 0.000 1.005 99 N CB -0.356 38.044 38.487 -0.146 0.000 1.297 99 N HN -0.267 nan 8.380 nan 0.000 0.513 100 F N 1.441 121.448 119.950 0.096 0.000 2.467 100 F HA 0.362 4.889 4.527 -0.000 0.000 0.362 100 F C 0.869 176.712 175.800 0.071 0.000 1.090 100 F CA -0.227 57.833 58.000 0.099 0.000 1.202 100 F CB 0.629 39.695 39.000 0.110 0.000 1.113 100 F HN 0.168 nan 8.300 nan 0.000 0.541 101 Q N 4.130 124.075 119.800 0.243 0.000 2.389 101 Q HA 0.367 4.707 4.340 0.000 0.000 0.277 101 Q C -2.755 173.328 176.000 0.139 0.000 1.082 101 Q CA -2.317 53.574 55.803 0.146 0.000 0.810 101 Q CB 2.431 31.221 28.738 0.086 0.000 1.374 101 Q HN 0.247 nan 8.270 nan 0.000 0.422 102 P HA 0.105 nan 4.420 nan 0.000 0.267 102 P C -0.750 176.599 177.300 0.081 0.000 1.209 102 P CA -0.235 62.916 63.100 0.085 0.000 0.763 102 P CB 0.450 32.182 31.700 0.053 0.000 0.816 103 L N 3.636 124.920 121.223 0.103 0.000 2.406 103 L HA 0.463 4.804 4.340 0.000 0.000 0.272 103 L C -0.492 176.429 176.870 0.084 0.000 0.980 103 L CA -0.888 54.019 54.840 0.112 0.000 0.831 103 L CB 1.372 43.533 42.059 0.169 0.000 1.253 103 L HN 0.161 nan 8.230 nan 0.000 0.406 104 N N 3.039 121.762 118.700 0.038 0.000 2.452 104 N HA 0.204 4.944 4.740 0.000 0.000 0.266 104 N C 0.777 176.289 175.510 0.003 0.000 1.209 104 N CA 0.839 53.881 53.050 -0.013 0.000 0.929 104 N CB 1.484 39.965 38.487 -0.010 0.000 1.063 104 N HN 0.847 nan 8.380 nan 0.000 0.472 105 G N 1.530 110.258 108.800 -0.120 0.000 3.337 105 G HA2 0.439 4.399 3.960 0.000 0.000 0.246 105 G HA3 0.439 4.399 3.960 0.000 0.000 0.246 105 G C 0.743 175.582 174.900 -0.101 0.000 1.131 105 G CA 0.280 45.342 45.100 -0.065 0.000 0.773 105 G HN 0.985 nan 8.290 nan 0.000 0.544 106 G N 0.082 108.825 108.800 -0.095 0.000 2.542 106 G HA2 0.138 4.098 3.960 0.000 0.000 0.235 106 G HA3 0.138 4.098 3.960 0.000 0.000 0.235 106 G C 0.057 174.879 174.900 -0.130 0.000 1.286 106 G CA 0.212 45.261 45.100 -0.086 0.000 0.904 106 G HN 1.662 nan 8.290 nan 0.000 0.577 107 S N -2.020 113.616 115.700 -0.107 0.000 2.569 107 S HA 0.794 5.265 4.470 0.000 0.000 0.280 107 S C -0.912 173.634 174.600 -0.089 0.000 1.111 107 S CA 0.101 58.242 58.200 -0.100 0.000 0.887 107 S CB 2.195 65.367 63.200 -0.048 0.000 1.095 107 S HN 2.274 nan 8.310 nan 0.000 0.476 108 V N 2.655 122.522 119.914 -0.077 0.000 2.686 108 V HA 0.570 4.690 4.120 0.000 0.000 0.306 108 V C -1.743 174.403 176.094 0.087 0.000 1.065 108 V CA -0.810 61.477 62.300 -0.021 0.000 0.894 108 V CB 1.693 33.425 31.823 -0.153 0.000 1.004 108 V HN 1.011 nan 8.190 nan 0.000 0.424 109 Y N 6.904 127.228 120.300 0.040 0.000 2.335 109 Y HA 0.702 5.252 4.550 0.000 0.000 0.331 109 Y C -0.726 175.213 175.900 0.065 0.000 1.094 109 Y CA -0.096 58.048 58.100 0.074 0.000 1.253 109 Y CB 1.012 39.502 38.460 0.049 0.000 1.203 109 Y HN 0.635 nan 8.280 nan 0.000 0.508 110 L N 6.160 126.992 121.223 -0.651 0.000 2.436 110 L HA 0.402 4.742 4.340 0.000 0.000 0.268 110 L C -0.226 176.342 176.870 -0.503 0.000 0.974 110 L CA -1.006 53.550 54.840 -0.473 0.000 0.826 110 L CB 2.250 44.007 42.059 -0.504 0.000 1.291 110 L HN 0.744 nan 8.230 nan 0.000 0.406 111 S N 1.671 117.345 115.700 -0.044 0.000 2.600 111 S HA 0.619 5.089 4.470 0.000 0.000 0.265 111 S C 0.286 175.004 174.600 0.197 0.000 1.325 111 S CA -0.549 57.733 58.200 0.136 0.000 1.002 111 S CB 1.342 64.700 63.200 0.262 0.000 0.921 111 S HN 0.701 nan 8.310 nan 0.000 0.554 112 A N 1.154 124.049 122.820 0.126 0.000 2.462 112 A HA 0.667 4.987 4.320 0.000 0.000 0.243 112 A C 1.069 178.690 177.584 0.061 0.000 1.076 112 A CA 0.311 52.408 52.037 0.101 0.000 0.773 112 A CB -0.947 18.095 19.000 0.070 0.000 1.010 112 A HN 2.313 nan 8.150 nan 0.000 0.493 113 G N 0.243 109.062 108.800 0.031 0.000 2.318 113 G HA2 0.262 4.222 3.960 0.000 0.000 0.367 113 G HA3 0.262 4.222 3.960 0.000 0.000 0.367 113 G C -0.364 174.459 174.900 -0.128 0.000 1.260 113 G CA -0.268 44.791 45.100 -0.069 0.000 1.055 113 G HN 1.092 nan 8.290 nan 0.000 0.484 114 T N 0.944 115.368 114.554 -0.218 0.000 2.845 114 T HA 0.682 5.032 4.350 0.000 0.000 0.288 114 T C -0.501 173.977 174.700 -0.371 0.000 0.980 114 T CA 0.192 62.195 62.100 -0.162 0.000 1.071 114 T CB 0.871 69.688 68.868 -0.085 0.000 0.941 114 T HN 0.610 nan 8.240 nan 0.000 0.487 115 H N 1.145 120.231 119.070 0.027 0.000 2.717 115 H HA 0.396 4.952 4.556 0.000 0.000 0.366 115 H C -0.529 174.845 175.328 0.077 0.000 1.132 115 H CA -0.957 55.115 56.048 0.039 0.000 1.180 115 H CB 1.209 31.004 29.762 0.056 0.000 1.678 115 H HN 0.255 nan 8.280 nan 0.000 0.537 116 Q N 1.816 121.722 119.800 0.177 0.000 2.256 116 Q HA 0.422 4.762 4.340 0.000 0.000 0.254 116 Q C -0.597 175.606 176.000 0.339 0.000 0.916 116 Q CA -0.578 55.356 55.803 0.219 0.000 0.932 116 Q CB 2.416 31.218 28.738 0.107 0.000 1.207 116 Q HN 0.330 nan 8.270 nan 0.000 0.426 117 V N 2.639 122.776 119.914 0.372 0.000 2.680 117 V HA 0.548 4.668 4.120 0.000 0.000 0.309 117 V C -0.273 175.905 176.094 0.140 0.000 1.052 117 V CA -0.841 61.574 62.300 0.192 0.000 0.908 117 V CB 2.456 34.281 31.823 0.004 0.000 1.001 117 V HN 0.656 nan 8.190 nan 0.000 0.431 118 R N 3.916 124.298 120.500 -0.196 0.000 2.599 118 R HA 0.706 5.047 4.340 0.000 0.000 0.295 118 R C -1.807 174.325 176.300 -0.279 0.000 0.963 118 R CA -0.671 55.218 56.100 -0.351 0.000 0.883 118 R CB 1.503 31.161 30.300 -1.070 0.000 1.171 118 R HN 0.691 nan 8.270 nan 0.000 0.450 119 L N 4.176 125.386 121.223 -0.022 0.000 2.296 119 L HA 0.421 4.761 4.340 0.000 0.000 0.286 119 L C -0.663 176.372 176.870 0.276 0.000 1.023 119 L CA -0.934 53.939 54.840 0.055 0.000 0.812 119 L CB 1.423 43.543 42.059 0.101 0.000 1.223 119 L HN 0.689 nan 8.230 nan 0.000 0.421 120 H N 2.036 121.206 119.070 0.167 0.000 2.538 120 H HA 0.485 5.041 4.556 0.000 0.000 0.353 120 H C 0.013 175.538 175.328 0.329 0.000 1.109 120 H CA -0.552 55.602 56.048 0.177 0.000 1.192 120 H CB 2.125 31.889 29.762 0.004 0.000 1.555 120 H HN 0.599 nan 8.280 nan 0.000 0.518 121 G N 2.915 111.589 108.800 -0.210 0.000 2.605 121 G HA2 0.418 4.379 3.960 0.000 0.000 0.301 121 G HA3 0.418 4.379 3.960 0.000 0.000 0.301 121 G C 0.450 175.070 174.900 -0.466 0.000 0.881 121 G CA 0.127 45.096 45.100 -0.218 0.000 1.553 121 G HN 0.832 nan 8.290 nan 0.000 0.483 122 A N 2.428 125.117 122.820 -0.219 0.000 2.267 122 A HA 0.554 4.874 4.320 0.000 0.000 0.213 122 A C 1.586 179.150 177.584 -0.033 0.000 1.192 122 A CA 0.576 52.506 52.037 -0.179 0.000 0.851 122 A CB 0.138 19.149 19.000 0.018 0.000 0.881 122 A HN 0.794 nan 8.150 nan 0.000 0.494 123 G N -0.608 108.196 108.800 0.007 0.000 2.651 123 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 123 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 123 G C 1.123 176.027 174.900 0.007 0.000 1.216 123 G CA 0.442 45.562 45.100 0.033 0.000 0.913 123 G HN 0.562 nan 8.290 nan 0.000 0.535 124 S N -0.739 114.973 115.700 0.020 0.000 2.453 124 S HA -0.041 4.430 4.470 0.000 0.000 0.231 124 S C 1.039 175.645 174.600 0.011 0.000 1.005 124 S CA 0.169 58.377 58.200 0.013 0.000 0.949 124 S CB -0.195 63.018 63.200 0.021 0.000 0.774 124 S HN 0.529 nan 8.310 nan 0.000 0.510 125 N N 2.008 120.725 118.700 0.027 0.000 2.529 125 N HA 0.171 4.911 4.740 0.000 0.000 0.278 125 N C 0.166 175.674 175.510 -0.002 0.000 1.146 125 N CA -0.164 52.917 53.050 0.052 0.000 0.980 125 N CB 0.644 39.198 38.487 0.112 0.000 1.124 125 N HN 0.103 nan 8.380 nan 0.000 0.458 126 N N 1.625 120.315 118.700 -0.017 0.000 2.258 126 N HA -0.155 4.585 4.740 0.000 0.000 0.187 126 N C -0.411 174.826 175.510 -0.454 0.000 1.012 126 N CA 1.189 54.109 53.050 -0.217 0.000 0.870 126 N CB -0.014 38.343 38.487 -0.217 0.000 0.977 126 N HN 0.517 nan 8.380 nan 0.000 0.434 127 W N 0.246 121.548 121.300 0.004 0.000 2.573 127 W HA 0.406 5.066 4.660 0.000 0.000 0.326 127 W C 1.216 177.812 176.519 0.128 0.000 1.049 127 W CA -0.792 56.577 57.345 0.040 0.000 1.220 127 W CB 1.351 30.899 29.460 0.146 0.000 1.373 127 W HN -0.210 nan 8.180 nan 0.000 0.507 128 Q N 1.905 121.842 119.800 0.228 0.000 2.596 128 Q HA 0.284 4.624 4.340 0.000 0.000 0.190 128 Q C -0.111 176.033 176.000 0.240 0.000 0.905 128 Q CA 0.912 56.714 55.803 -0.002 0.000 0.846 128 Q CB 0.897 29.290 28.738 -0.575 0.000 1.117 128 Q HN 0.654 nan 8.270 nan 0.000 0.630 129 W N -0.150 121.408 121.300 0.430 0.000 3.161 129 W HA 0.498 5.159 4.660 0.000 0.000 0.314 129 W C -1.433 175.358 176.519 0.454 0.000 1.245 129 W CA -0.780 56.809 57.345 0.407 0.000 1.191 129 W CB -0.006 29.539 29.460 0.141 0.000 1.392 129 W HN -0.078 nan 8.180 nan 0.000 0.568 130 N N 1.227 120.440 118.700 0.856 0.000 2.384 130 N HA 0.744 5.484 4.740 0.000 0.000 0.301 130 N C -1.545 174.411 175.510 0.744 0.000 1.133 130 N CA -0.653 52.859 53.050 0.771 0.000 0.853 130 N CB 2.224 41.238 38.487 0.878 0.000 1.241 130 N HN 0.467 nan 8.380 nan 0.000 0.502 131 L N 0.818 122.351 121.223 0.516 0.000 2.436 131 L HA 0.386 4.726 4.340 0.000 0.000 0.268 131 L C 0.456 177.258 176.870 -0.113 0.000 0.974 131 L CA -0.326 54.648 54.840 0.224 0.000 0.826 131 L CB 1.978 44.236 42.059 0.333 0.000 1.291 131 L HN 0.462 nan 8.230 nan 0.000 0.406 132 D N 2.522 122.661 120.400 -0.436 0.000 2.202 132 D HA 0.076 4.716 4.640 0.000 0.000 0.214 132 D C -0.133 176.094 176.300 -0.122 0.000 0.967 132 D CA 1.234 54.934 54.000 -0.500 0.000 0.871 132 D CB 0.582 41.005 40.800 -0.629 0.000 1.020 132 D HN 0.665 nan 8.370 nan 0.000 0.474 133 K N -1.616 118.776 120.400 -0.014 0.000 2.711 133 K HA 0.345 4.665 4.320 0.000 0.000 0.294 133 K C -1.498 175.209 176.600 0.179 0.000 1.037 133 K CA -0.915 55.392 56.287 0.033 0.000 0.858 133 K CB 0.896 33.358 32.500 -0.063 0.000 1.521 133 K HN 0.027 nan 8.250 nan 0.000 0.386 134 F N -1.524 118.404 119.950 -0.037 0.000 2.643 134 F HA 0.775 5.303 4.527 0.000 0.000 0.314 134 F C -1.379 174.376 175.800 -0.076 0.000 1.096 134 F CA -0.741 57.236 58.000 -0.038 0.000 0.953 134 F CB 2.354 41.368 39.000 0.023 0.000 1.345 134 F HN 0.475 nan 8.300 nan 0.000 0.468 135 T N 2.411 116.986 114.554 0.035 0.000 2.909 135 T HA 0.659 5.009 4.350 0.000 0.000 0.299 135 T C -1.139 173.576 174.700 0.025 0.000 1.073 135 T CA -0.663 61.407 62.100 -0.050 0.000 0.999 135 T CB 1.920 70.756 68.868 -0.054 0.000 1.098 135 T HN 0.649 nan 8.240 nan 0.000 0.477 136 L N 2.095 123.335 121.223 0.028 0.000 2.333 136 L HA 0.670 5.010 4.340 0.000 0.000 0.280 136 L C -0.260 176.713 176.870 0.171 0.000 1.004 136 L CA -0.656 54.231 54.840 0.079 0.000 0.820 136 L CB 1.890 43.955 42.059 0.010 0.000 1.247 136 L HN 0.576 nan 8.230 nan 0.000 0.416 137 S N 1.773 117.575 115.700 0.171 0.000 2.532 137 S HA 0.450 4.920 4.470 0.000 0.000 0.299 137 S C -0.518 174.060 174.600 -0.036 0.000 1.105 137 S CA -0.751 57.506 58.200 0.095 0.000 1.018 137 S CB 1.868 65.071 63.200 0.006 0.000 1.021 137 S HN 0.574 nan 8.310 nan 0.000 0.483 138 N N 0.000 118.591 118.700 -0.181 0.000 1.763 138 N HA 0.000 4.740 4.740 0.000 0.000 0.220 138 N CA 0.000 52.765 53.050 -0.475 0.000 0.885 138 N CB 0.000 38.140 38.487 -0.579 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667