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 3kis_1_i DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.632 176.600 0.053 0.000 1.382 2 E CA 0.000 56.437 56.400 0.062 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 Q N -0.107 119.725 119.800 0.052 0.000 2.340 3 Q HA 0.397 4.737 4.340 -0.000 0.000 0.276 3 Q C -2.065 173.874 176.000 -0.103 0.000 1.048 3 Q CA -0.769 55.058 55.803 0.040 0.000 0.832 3 Q CB 1.973 30.709 28.738 -0.003 0.000 1.373 3 Q HN 0.034 nan 8.270 nan 0.000 0.409 4 Y N 1.358 121.474 120.300 -0.306 0.000 2.331 4 Y HA 0.384 4.934 4.550 -0.000 0.000 0.338 4 Y C -0.930 175.041 175.900 0.118 0.000 0.992 4 Y CA -0.659 57.220 58.100 -0.368 0.000 1.121 4 Y CB 0.942 39.217 38.460 -0.308 0.000 1.184 4 Y HN 0.508 nan 8.280 nan 0.000 0.469 5 Y N 1.653 122.102 120.300 0.249 0.000 2.429 5 Y HA 0.822 5.372 4.550 -0.000 0.000 0.342 5 Y C -0.296 175.727 175.900 0.206 0.000 1.004 5 Y CA -1.018 57.261 58.100 0.299 0.000 1.075 5 Y CB 2.002 40.651 38.460 0.314 0.000 1.214 5 Y HN 0.658 nan 8.280 nan 0.000 0.455 6 G N 2.725 110.987 108.800 -0.896 0.000 2.740 6 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 6 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 6 G C -1.546 172.875 174.900 -0.799 0.000 1.439 6 G CA -0.842 43.906 45.100 -0.586 0.000 1.066 6 G HN 0.574 nan 8.290 nan 0.000 0.527 7 T N 1.236 115.582 114.554 -0.346 0.000 2.761 7 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 7 T C 0.607 175.252 174.700 -0.091 0.000 0.934 7 T CA 0.235 62.266 62.100 -0.114 0.000 1.091 7 T CB 1.304 70.238 68.868 0.110 0.000 0.896 7 T HN 0.798 nan 8.240 nan 0.000 0.515 8 G N 3.500 112.246 108.800 -0.089 0.000 2.574 8 G HA2 0.644 4.604 3.960 -0.000 0.000 0.306 8 G HA3 0.644 4.604 3.960 -0.000 0.000 0.306 8 G C -0.736 174.151 174.900 -0.021 0.000 1.334 8 G CA -0.793 44.273 45.100 -0.056 0.000 0.954 8 G HN 0.588 nan 8.290 nan 0.000 0.500 9 R N 1.765 122.261 120.500 -0.006 0.000 2.584 9 R HA 0.636 4.976 4.340 -0.000 0.000 0.276 9 R C -0.959 175.342 176.300 0.002 0.000 1.046 9 R CA -0.968 55.134 56.100 0.003 0.000 0.906 9 R CB 2.823 33.130 30.300 0.011 0.000 1.215 9 R HN 0.445 nan 8.270 nan 0.000 0.449 10 R N 2.676 123.177 120.500 0.002 0.000 3.090 10 R HA 0.079 4.419 4.340 -0.000 0.000 0.279 10 R C -1.713 174.585 176.300 -0.004 0.000 1.462 10 R CA -0.537 55.560 56.100 -0.004 0.000 1.044 10 R CB 1.277 31.571 30.300 -0.010 0.000 1.365 10 R HN 0.783 nan 8.270 nan 0.000 0.399 11 K N 3.154 123.552 120.400 -0.003 0.000 6.536 11 K HA -0.143 4.177 4.320 -0.000 0.000 0.703 11 K C -0.290 176.311 176.600 0.001 0.000 1.892 11 K CA 0.830 57.115 56.287 -0.003 0.000 1.651 11 K CB 0.066 32.560 32.500 -0.009 0.000 1.852 11 K HN 0.699 nan 8.250 nan 0.000 0.324 12 E N -0.998 119.204 120.200 0.004 0.000 2.053 12 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 12 E C -0.477 176.131 176.600 0.014 0.000 1.351 12 E CA 1.747 58.152 56.400 0.008 0.000 0.698 12 E CB -1.190 28.515 29.700 0.007 0.000 1.066 12 E HN 0.679 nan 8.360 nan 0.000 0.327 13 A N -0.540 122.289 122.820 0.015 0.000 2.500 13 A HA 0.527 4.847 4.320 -0.000 0.000 0.291 13 A C -0.569 177.027 177.584 0.021 0.000 1.048 13 A CA -0.601 51.451 52.037 0.024 0.000 0.791 13 A CB 1.473 20.490 19.000 0.028 0.000 1.309 13 A HN 0.007 nan 8.150 nan 0.000 0.397 14 V N 0.645 120.571 119.914 0.021 0.000 2.864 14 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 14 V C 0.332 176.424 176.094 -0.004 0.000 1.073 14 V CA -0.134 62.171 62.300 0.009 0.000 0.956 14 V CB 1.896 33.725 31.823 0.011 0.000 1.023 14 V HN 1.776 nan 8.190 nan 0.000 0.435 15 A N 3.315 126.115 122.820 -0.033 0.000 2.459 15 A HA 0.785 5.105 4.320 -0.000 0.000 0.296 15 A C -0.721 176.765 177.584 -0.162 0.000 1.039 15 A CA -0.784 51.203 52.037 -0.083 0.000 0.698 15 A CB 1.461 20.432 19.000 -0.049 0.000 1.261 15 A HN 0.783 nan 8.150 nan 0.000 0.405 16 R N 1.075 121.418 120.500 -0.262 0.000 2.312 16 R HA 0.549 4.889 4.340 -0.000 0.000 0.311 16 R C -1.031 174.888 176.300 -0.636 0.000 1.004 16 R CA -0.500 55.349 56.100 -0.417 0.000 0.902 16 R CB 1.785 31.817 30.300 -0.447 0.000 1.073 16 R HN 0.430 nan 8.270 nan 0.000 0.457 17 V N 5.389 124.920 119.914 -0.637 0.000 2.370 17 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 17 V C -0.453 175.578 176.094 -0.105 0.000 1.023 17 V CA -0.293 61.757 62.300 -0.417 0.000 0.857 17 V CB 0.724 32.374 31.823 -0.287 0.000 0.985 17 V HN 0.619 nan 8.190 nan 0.000 0.443 18 F N 5.236 125.209 119.950 0.038 0.000 2.529 18 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 18 F C -0.147 175.733 175.800 0.134 0.000 1.118 18 F CA -0.925 57.177 58.000 0.171 0.000 0.915 18 F CB 2.041 41.249 39.000 0.347 0.000 1.161 18 F HN 0.207 nan 8.300 nan 0.000 0.445 19 L N 2.756 124.164 121.223 0.309 0.000 2.301 19 L HA 0.693 5.032 4.340 -0.000 0.000 0.264 19 L C -0.814 176.123 176.870 0.111 0.000 1.016 19 L CA -1.027 53.912 54.840 0.165 0.000 0.821 19 L CB 2.674 44.759 42.059 0.042 0.000 1.346 19 L HN 0.605 nan 8.230 nan 0.000 0.429 20 R N 1.450 121.982 120.500 0.053 0.000 2.921 20 R HA 0.244 4.584 4.340 -0.000 0.000 0.269 20 R C -2.662 173.575 176.300 -0.106 0.000 1.696 20 R CA -1.630 54.461 56.100 -0.015 0.000 1.161 20 R CB 1.236 31.536 30.300 0.000 0.000 1.337 20 R HN 0.223 nan 8.270 nan 0.000 0.496 21 P HA -0.147 nan 4.420 nan 0.000 0.248 21 P C 0.029 177.194 177.300 -0.225 0.000 1.127 21 P CA 0.922 63.764 63.100 -0.430 0.000 0.801 21 P CB 0.587 32.035 31.700 -0.420 0.000 0.732 22 G N 3.162 111.850 108.800 -0.187 0.000 3.000 22 G HA2 0.117 4.077 3.960 -0.000 0.000 0.170 22 G HA3 0.117 4.077 3.960 -0.000 0.000 0.170 22 G C 0.518 175.370 174.900 -0.080 0.000 1.160 22 G CA -0.406 44.634 45.100 -0.100 0.000 0.945 22 G HN 0.394 nan 8.290 nan 0.000 0.593 23 N N -0.720 117.949 118.700 -0.052 0.000 2.368 23 N HA 0.362 5.102 4.740 -0.000 0.000 0.176 23 N C 1.329 176.815 175.510 -0.040 0.000 1.021 23 N CA 1.457 54.477 53.050 -0.050 0.000 0.888 23 N CB 0.471 38.938 38.487 -0.034 0.000 0.995 23 N HN 1.482 nan 8.380 nan 0.000 0.437 24 G N -0.188 108.603 108.800 -0.014 0.000 2.370 24 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.174 24 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.174 24 G C -0.634 174.270 174.900 0.006 0.000 1.002 24 G CA -0.255 44.847 45.100 0.003 0.000 0.730 24 G HN 0.544 nan 8.290 nan 0.000 0.497 25 K N 0.904 121.311 120.400 0.011 0.000 2.453 25 K HA 0.478 4.798 4.320 -0.000 0.000 0.280 25 K C -0.283 176.332 176.600 0.025 0.000 1.045 25 K CA -0.098 56.204 56.287 0.024 0.000 1.059 25 K CB 1.413 33.928 32.500 0.026 0.000 0.901 25 K HN 0.098 nan 8.250 nan 0.000 0.475 26 V N 2.991 122.915 119.914 0.016 0.000 2.680 26 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 26 V C -0.281 175.843 176.094 0.050 0.000 1.052 26 V CA -0.729 61.561 62.300 -0.017 0.000 0.908 26 V CB 2.089 33.794 31.823 -0.197 0.000 1.001 26 V HN 1.013 nan 8.190 nan 0.000 0.431 27 T N 2.182 116.767 114.554 0.052 0.000 2.885 27 T HA 0.668 5.018 4.350 -0.000 0.000 0.322 27 T C -1.370 173.316 174.700 -0.024 0.000 1.387 27 T CA -0.413 61.727 62.100 0.066 0.000 1.041 27 T CB 2.130 71.058 68.868 0.099 0.000 1.287 27 T HN 0.447 nan 8.240 nan 0.000 0.491 28 V N 2.420 122.271 119.914 -0.105 0.000 2.971 28 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 28 V C -0.223 175.667 176.094 -0.341 0.000 1.130 28 V CA -1.140 61.008 62.300 -0.253 0.000 0.964 28 V CB 2.038 33.714 31.823 -0.247 0.000 1.029 28 V HN 1.016 nan 8.190 nan 0.000 0.427 29 N N 2.610 121.110 118.700 -0.332 0.000 2.702 29 N HA -0.193 4.547 4.740 -0.000 0.000 0.255 29 N C 0.861 176.252 175.510 -0.199 0.000 0.983 29 N CA 1.382 54.261 53.050 -0.285 0.000 0.768 29 N CB -0.638 37.593 38.487 -0.426 0.000 0.918 29 N HN 1.643 nan 8.380 nan 0.000 0.540 30 G N 0.263 109.021 108.800 -0.069 0.000 2.325 30 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.274 30 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.274 30 G C -0.339 174.523 174.900 -0.064 0.000 0.921 30 G CA 1.044 46.139 45.100 -0.009 0.000 1.340 30 G HN 0.777 nan 8.290 nan 0.000 0.447 31 Q N -0.118 119.642 119.800 -0.067 0.000 2.599 31 Q HA 0.169 4.509 4.340 -0.000 0.000 0.248 31 Q C -1.108 174.882 176.000 -0.016 0.000 0.964 31 Q CA -0.937 54.828 55.803 -0.062 0.000 1.011 31 Q CB 1.160 29.808 28.738 -0.149 0.000 1.592 31 Q HN 0.355 nan 8.270 nan 0.000 0.443 32 D N 2.186 122.602 120.400 0.026 0.000 2.525 32 D HA -0.062 4.578 4.640 -0.000 0.000 0.235 32 D C 0.700 177.054 176.300 0.090 0.000 1.137 32 D CA 0.403 54.443 54.000 0.066 0.000 0.868 32 D CB 0.559 41.394 40.800 0.057 0.000 1.180 32 D HN 0.487 nan 8.370 nan 0.000 0.465 33 F N 4.502 124.437 119.950 -0.025 0.000 2.043 33 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 33 F C 1.383 177.189 175.800 0.010 0.000 1.121 33 F CA 1.453 59.426 58.000 -0.045 0.000 1.199 33 F CB -0.458 38.537 39.000 -0.009 0.000 0.968 33 F HN 0.347 nan 8.300 nan 0.000 0.478 34 N N 0.611 119.256 118.700 -0.091 0.000 2.542 34 N HA 0.019 4.759 4.740 -0.000 0.000 0.234 34 N C 0.902 176.365 175.510 -0.078 0.000 1.257 34 N CA 0.579 53.530 53.050 -0.166 0.000 0.883 34 N CB -0.182 38.303 38.487 -0.003 0.000 1.197 34 N HN 0.669 nan 8.380 nan 0.000 0.488 35 E N -1.633 118.527 120.200 -0.067 0.000 2.608 35 E HA -0.032 4.318 4.350 -0.000 0.000 0.204 35 E C 0.493 177.116 176.600 0.039 0.000 0.884 35 E CA -0.035 56.363 56.400 -0.003 0.000 1.533 35 E CB -0.103 29.611 29.700 0.024 0.000 1.559 35 E HN 0.300 nan 8.360 nan 0.000 0.864 36 Y N -0.095 120.106 120.300 -0.166 0.000 2.476 36 Y HA 0.288 4.838 4.550 -0.000 0.000 0.283 36 Y C 0.399 176.304 175.900 0.008 0.000 1.109 36 Y CA 0.652 58.648 58.100 -0.173 0.000 1.246 36 Y CB 0.492 38.725 38.460 -0.378 0.000 1.068 36 Y HN -0.020 nan 8.280 nan 0.000 0.552 37 F N 1.630 121.407 119.950 -0.289 0.000 2.928 37 F HA 0.238 4.765 4.527 -0.000 0.000 0.337 37 F C 0.513 176.133 175.800 -0.299 0.000 1.259 37 F CA -0.687 57.080 58.000 -0.390 0.000 1.267 37 F CB 0.034 38.744 39.000 -0.483 0.000 0.986 37 F HN -0.051 nan 8.300 nan 0.000 0.507 38 Q N 0.330 120.111 119.800 -0.032 0.000 2.299 38 Q HA 0.411 4.751 4.340 -0.000 0.000 0.246 38 Q C 1.220 177.189 176.000 -0.051 0.000 0.935 38 Q CA 1.000 56.774 55.803 -0.048 0.000 0.887 38 Q CB 1.510 30.230 28.738 -0.029 0.000 1.223 38 Q HN 0.623 nan 8.270 nan 0.000 0.439 39 G N 3.186 111.957 108.800 -0.049 0.000 2.779 39 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.230 39 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.230 39 G C 0.269 175.129 174.900 -0.067 0.000 1.243 39 G CA 0.309 45.380 45.100 -0.049 0.000 0.769 39 G HN 0.622 nan 8.290 nan 0.000 0.516 40 L N 2.802 123.968 121.223 -0.094 0.000 2.388 40 L HA 0.412 4.752 4.340 -0.000 0.000 0.252 40 L C 0.885 177.684 176.870 -0.118 0.000 1.357 40 L CA -0.479 54.284 54.840 -0.128 0.000 1.214 40 L CB 0.121 42.054 42.059 -0.209 0.000 1.392 40 L HN 0.154 nan 8.230 nan 0.000 0.432 41 V N 4.962 124.829 119.914 -0.079 0.000 2.358 41 V HA -0.049 4.071 4.120 -0.000 0.000 0.234 41 V C 1.187 177.246 176.094 -0.058 0.000 1.239 41 V CA 0.787 63.054 62.300 -0.056 0.000 1.343 41 V CB -0.804 30.997 31.823 -0.037 0.000 1.377 41 V HN 0.824 nan 8.190 nan 0.000 0.487 42 R N 2.155 122.613 120.500 -0.070 0.000 2.073 42 R HA 0.080 4.420 4.340 -0.000 0.000 0.091 42 R C 1.831 178.100 176.300 -0.051 0.000 0.842 42 R CA 0.757 56.819 56.100 -0.064 0.000 2.683 42 R CB -0.245 29.996 30.300 -0.098 0.000 1.313 42 R HN 0.527 nan 8.270 nan 0.000 0.513 43 A N 1.326 124.093 122.820 -0.088 0.000 2.032 43 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 43 A C 1.722 179.457 177.584 0.251 0.000 1.165 43 A CA 1.820 53.852 52.037 -0.007 0.000 0.645 43 A CB -0.697 18.268 19.000 -0.060 0.000 0.807 43 A HN 0.281 nan 8.150 nan 0.000 0.453 44 V N -3.382 116.651 119.914 0.199 0.000 3.546 44 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 44 V C 1.585 177.786 176.094 0.179 0.000 1.228 44 V CA 1.406 63.856 62.300 0.250 0.000 1.184 44 V CB -1.197 30.726 31.823 0.166 0.000 0.886 44 V HN 0.530 nan 8.190 nan 0.000 0.508 45 A N -0.300 122.609 122.820 0.149 0.000 2.252 45 A HA 0.712 5.032 4.320 -0.000 0.000 0.213 45 A C 2.178 179.847 177.584 0.143 0.000 1.188 45 A CA 0.756 52.865 52.037 0.119 0.000 0.863 45 A CB -0.104 18.927 19.000 0.053 0.000 0.893 45 A HN 0.938 nan 8.150 nan 0.000 0.495 46 A N -0.827 122.093 122.820 0.168 0.000 2.169 46 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 46 A C 1.378 179.021 177.584 0.099 0.000 1.153 46 A CA 0.776 52.904 52.037 0.151 0.000 0.756 46 A CB -0.177 18.956 19.000 0.222 0.000 0.813 46 A HN 0.341 nan 8.150 nan 0.000 0.471 47 L N -1.275 120.001 121.223 0.088 0.000 2.638 47 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 47 L C 1.798 178.693 176.870 0.041 0.000 1.099 47 L CA 0.834 55.677 54.840 0.005 0.000 0.883 47 L CB -0.281 41.752 42.059 -0.043 0.000 1.136 47 L HN 0.330 nan 8.230 nan 0.000 0.492 48 E N 1.588 121.865 120.200 0.129 0.000 2.171 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 48 E C -0.721 175.860 176.600 -0.031 0.000 0.997 48 E CA 1.602 58.099 56.400 0.161 0.000 0.810 48 E CB -0.912 29.009 29.700 0.368 0.000 0.738 48 E HN 0.315 nan 8.360 nan 0.000 0.467 49 P HA -0.109 nan 4.420 nan 0.000 0.226 49 P C 0.706 177.822 177.300 -0.307 0.000 1.153 49 P CA 0.884 63.724 63.100 -0.433 0.000 0.777 49 P CB 0.004 31.676 31.700 -0.046 0.000 0.794 50 L N -0.730 120.396 121.223 -0.162 0.000 2.645 50 L HA 0.180 4.520 4.340 -0.000 0.000 0.234 50 L C 2.355 179.172 176.870 -0.088 0.000 1.165 50 L CA 0.061 54.834 54.840 -0.111 0.000 0.944 50 L CB -0.333 41.681 42.059 -0.074 0.000 1.149 50 L HN -0.105 nan 8.230 nan 0.000 0.446 51 R N -0.227 120.189 120.500 -0.140 0.000 2.250 51 R HA 0.205 4.545 4.340 -0.000 0.000 0.194 51 R C 2.050 178.274 176.300 -0.127 0.000 0.927 51 R CA 0.770 56.811 56.100 -0.099 0.000 1.052 51 R CB 0.198 30.453 30.300 -0.075 0.000 1.055 51 R HN 0.223 nan 8.270 nan 0.000 0.537 52 A N 1.332 124.020 122.820 -0.219 0.000 2.169 52 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 52 A C 1.918 179.372 177.584 -0.216 0.000 1.153 52 A CA 0.746 52.651 52.037 -0.221 0.000 0.756 52 A CB -0.044 18.771 19.000 -0.309 0.000 0.813 52 A HN 0.176 nan 8.150 nan 0.000 0.471 53 V N -4.027 115.771 119.914 -0.193 0.000 3.647 53 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 53 V C 0.002 176.081 176.094 -0.025 0.000 1.314 53 V CA 0.484 62.674 62.300 -0.183 0.000 1.125 53 V CB -0.651 31.108 31.823 -0.106 0.000 0.907 53 V HN 0.465 nan 8.190 nan 0.000 0.434 54 D N 1.109 121.504 120.400 -0.009 0.000 2.723 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 54 D C 0.298 176.694 176.300 0.160 0.000 1.138 54 D CA 1.119 55.151 54.000 0.052 0.000 0.676 54 D CB -1.258 39.569 40.800 0.045 0.000 1.069 54 D HN 1.131 nan 8.370 nan 0.000 0.430 55 A N 0.330 123.259 122.820 0.181 0.000 2.579 55 A HA 0.482 4.802 4.320 -0.000 0.000 0.288 55 A C 0.095 177.810 177.584 0.217 0.000 1.079 55 A CA -0.531 51.730 52.037 0.372 0.000 0.889 55 A CB 0.898 20.266 19.000 0.613 0.000 1.439 55 A HN 0.163 nan 8.150 nan 0.000 0.399 56 L N 2.179 123.462 121.223 0.099 0.000 2.577 56 L HA 0.407 4.747 4.340 -0.000 0.000 0.225 56 L C 1.649 178.541 176.870 0.037 0.000 1.053 56 L CA 1.166 56.036 54.840 0.050 0.000 0.866 56 L CB 0.681 42.745 42.059 0.007 0.000 1.132 56 L HN 0.772 nan 8.230 nan 0.000 0.486 57 G N -2.057 106.710 108.800 -0.056 0.000 3.337 57 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.246 57 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.246 57 G C 0.757 175.578 174.900 -0.133 0.000 1.131 57 G CA -0.215 44.828 45.100 -0.095 0.000 0.773 57 G HN 0.318 nan 8.290 nan 0.000 0.544 58 H N -0.336 118.775 119.070 0.068 0.000 2.544 58 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 58 H C -0.238 174.833 175.328 -0.428 0.000 0.970 58 H CA 0.347 56.322 56.048 -0.121 0.000 1.219 58 H CB 0.436 30.168 29.762 -0.050 0.000 1.421 58 H HN 0.276 nan 8.280 nan 0.000 0.555 59 F N 0.110 120.046 119.950 -0.023 0.000 2.577 59 F HA 0.274 4.801 4.527 -0.000 0.000 0.318 59 F C -0.212 175.539 175.800 -0.082 0.000 1.065 59 F CA -1.320 56.615 58.000 -0.109 0.000 0.929 59 F CB 1.569 40.448 39.000 -0.203 0.000 1.237 59 F HN -0.265 nan 8.300 nan 0.000 0.468 60 D N 1.824 122.278 120.400 0.089 0.000 2.683 60 D HA 0.411 5.051 4.640 -0.000 0.000 0.309 60 D C 0.009 176.361 176.300 0.086 0.000 1.238 60 D CA -0.223 53.811 54.000 0.056 0.000 0.936 60 D CB 0.749 41.563 40.800 0.023 0.000 1.001 60 D HN 0.653 nan 8.370 nan 0.000 0.505 61 A N 1.444 124.308 122.820 0.073 0.000 2.587 61 A HA 0.144 4.464 4.320 -0.000 0.000 0.233 61 A C -0.486 177.183 177.584 0.141 0.000 1.049 61 A CA 0.391 52.473 52.037 0.075 0.000 0.754 61 A CB 0.017 19.000 19.000 -0.027 0.000 0.977 61 A HN 0.462 nan 8.150 nan 0.000 0.509 62 Y N 2.371 122.703 120.300 0.053 0.000 2.329 62 Y HA 0.665 5.215 4.550 -0.000 0.000 0.328 62 Y C -0.920 174.984 175.900 0.006 0.000 0.992 62 Y CA -1.146 56.993 58.100 0.066 0.000 1.151 62 Y CB 0.984 39.541 38.460 0.163 0.000 1.150 62 Y HN 0.567 nan 8.280 nan 0.000 0.450 63 I N 4.804 125.035 120.570 -0.565 0.000 2.730 63 I HA 0.420 4.589 4.170 -0.000 0.000 0.298 63 I C -0.717 175.028 176.117 -0.621 0.000 1.089 63 I CA -0.883 60.050 61.300 -0.612 0.000 1.041 63 I CB 2.762 40.568 38.000 -0.325 0.000 1.235 63 I HN 0.517 nan 8.210 nan 0.000 0.423 64 T N 4.406 118.632 114.554 -0.546 0.000 2.864 64 T HA 0.332 4.682 4.350 -0.000 0.000 0.310 64 T C -0.981 173.587 174.700 -0.220 0.000 1.040 64 T CA -0.308 61.579 62.100 -0.355 0.000 0.977 64 T CB 1.353 70.049 68.868 -0.287 0.000 0.976 64 T HN 0.276 nan 8.240 nan 0.000 0.459 65 V N 5.753 125.584 119.914 -0.139 0.000 2.347 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.280 65 V C -0.316 175.777 176.094 -0.001 0.000 1.021 65 V CA -0.762 61.517 62.300 -0.034 0.000 0.847 65 V CB 1.114 32.980 31.823 0.072 0.000 0.990 65 V HN 0.758 nan 8.190 nan 0.000 0.444 66 R N 5.015 125.517 120.500 0.004 0.000 2.480 66 R HA 0.702 5.042 4.340 -0.000 0.000 0.306 66 R C -0.060 176.261 176.300 0.035 0.000 0.958 66 R CA 0.469 56.580 56.100 0.019 0.000 0.861 66 R CB 1.593 31.895 30.300 0.003 0.000 1.171 66 R HN 1.348 nan 8.270 nan 0.000 0.445 67 G N 1.530 110.359 108.800 0.049 0.000 2.705 67 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 67 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 67 G C 0.160 175.089 174.900 0.050 0.000 1.285 67 G CA -0.451 44.675 45.100 0.044 0.000 0.800 67 G HN 1.322 nan 8.290 nan 0.000 0.611 68 G N -0.516 108.307 108.800 0.038 0.000 2.475 68 G HA2 0.570 4.530 3.960 -0.000 0.000 0.223 68 G HA3 0.570 4.530 3.960 -0.000 0.000 0.223 68 G C 0.886 175.804 174.900 0.030 0.000 1.201 68 G CA 0.912 46.029 45.100 0.029 0.000 0.962 68 G HN 2.849 nan 8.290 nan 0.000 0.586 69 G N -1.312 107.498 108.800 0.017 0.000 2.563 69 G HA2 0.668 4.628 3.960 -0.000 0.000 0.302 69 G HA3 0.668 4.628 3.960 -0.000 0.000 0.302 69 G C 0.438 175.326 174.900 -0.021 0.000 1.301 69 G CA 0.671 45.771 45.100 -0.000 0.000 0.965 69 G HN 0.972 nan 8.290 nan 0.000 0.480 70 K N 0.528 120.899 120.400 -0.050 0.000 2.137 70 K HA -0.244 4.076 4.320 -0.000 0.000 0.216 70 K C 2.518 178.960 176.600 -0.263 0.000 1.052 70 K CA 2.748 58.949 56.287 -0.144 0.000 0.939 70 K CB -0.295 32.082 32.500 -0.205 0.000 0.724 70 K HN 0.433 nan 8.250 nan 0.000 0.465 71 S N -1.595 113.982 115.700 -0.206 0.000 2.371 71 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 71 S C 2.041 176.567 174.600 -0.122 0.000 1.036 71 S CA 0.998 59.071 58.200 -0.212 0.000 0.965 71 S CB -0.593 62.511 63.200 -0.162 0.000 0.845 71 S HN 0.512 nan 8.310 nan 0.000 0.475 72 G N 0.860 109.619 108.800 -0.068 0.000 2.485 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 72 G C 1.428 176.325 174.900 -0.004 0.000 1.115 72 G CA 0.907 45.988 45.100 -0.031 0.000 0.751 72 G HN 0.621 nan 8.290 nan 0.000 0.567 73 Q N -0.236 119.574 119.800 0.017 0.000 1.994 73 Q HA 0.084 4.424 4.340 -0.000 0.000 0.198 73 Q C 2.626 178.691 176.000 0.109 0.000 0.976 73 Q CA 0.893 56.761 55.803 0.107 0.000 0.828 73 Q CB -0.226 28.658 28.738 0.244 0.000 0.894 73 Q HN 0.497 nan 8.270 nan 0.000 0.432 74 I N 1.598 122.169 120.570 0.002 0.000 2.381 74 I HA -0.317 3.853 4.170 -0.000 0.000 0.255 74 I C 1.212 177.345 176.117 0.027 0.000 1.140 74 I CA 1.025 62.318 61.300 -0.012 0.000 1.404 74 I CB -0.403 37.417 38.000 -0.299 0.000 1.075 74 I HN 0.200 nan 8.210 nan 0.000 0.433 75 D N 0.941 121.337 120.400 -0.007 0.000 2.149 75 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 75 D C 2.337 178.643 176.300 0.009 0.000 0.967 75 D CA 1.355 55.349 54.000 -0.011 0.000 0.848 75 D CB -0.236 40.543 40.800 -0.034 0.000 0.998 75 D HN 0.266 nan 8.370 nan 0.000 0.474 76 A N 0.735 123.566 122.820 0.017 0.000 1.978 76 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 76 A C 2.245 179.836 177.584 0.012 0.000 1.170 76 A CA 0.964 53.009 52.037 0.012 0.000 0.636 76 A CB -0.785 18.224 19.000 0.016 0.000 0.810 76 A HN 0.231 nan 8.150 nan 0.000 0.448 77 I N -0.940 119.658 120.570 0.047 0.000 2.546 77 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 77 I C 2.439 178.577 176.117 0.036 0.000 1.163 77 I CA 1.191 62.517 61.300 0.044 0.000 1.457 77 I CB -0.164 37.916 38.000 0.134 0.000 1.092 77 I HN 0.310 nan 8.210 nan 0.000 0.434 78 K N 0.971 121.403 120.400 0.054 0.000 2.288 78 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 78 K C 2.028 178.673 176.600 0.074 0.000 1.048 78 K CA 0.865 57.198 56.287 0.076 0.000 0.956 78 K CB 0.260 32.795 32.500 0.060 0.000 0.746 78 K HN 0.260 nan 8.250 nan 0.000 0.461 79 L N 0.059 121.301 121.223 0.032 0.000 2.221 79 L HA 0.080 4.420 4.340 -0.000 0.000 0.202 79 L C 2.094 178.962 176.870 -0.002 0.000 1.074 79 L CA 1.497 56.352 54.840 0.025 0.000 0.795 79 L CB -1.111 40.953 42.059 0.007 0.000 0.960 79 L HN 0.215 nan 8.230 nan 0.000 0.458 80 G N 0.748 109.523 108.800 -0.042 0.000 2.440 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 80 G C 1.431 176.276 174.900 -0.092 0.000 1.154 80 G CA 0.639 45.674 45.100 -0.108 0.000 0.767 80 G HN 0.308 nan 8.290 nan 0.000 0.552 81 I N 1.693 122.229 120.570 -0.057 0.000 2.614 81 I HA -0.002 4.168 4.170 -0.000 0.000 0.258 81 I C 2.908 179.015 176.117 -0.017 0.000 1.189 81 I CA 0.690 61.957 61.300 -0.055 0.000 1.462 81 I CB -1.115 36.854 38.000 -0.052 0.000 1.092 81 I HN 0.251 nan 8.210 nan 0.000 0.442 82 A N 0.095 122.931 122.820 0.027 0.000 2.132 82 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 82 A C 2.440 180.064 177.584 0.066 0.000 1.154 82 A CA 0.381 52.459 52.037 0.068 0.000 0.753 82 A CB -0.310 18.767 19.000 0.128 0.000 0.826 82 A HN 0.322 nan 8.150 nan 0.000 0.469 83 R N -1.017 119.502 120.500 0.033 0.000 2.265 83 R HA 0.275 4.615 4.340 -0.000 0.000 0.194 83 R C 1.936 178.269 176.300 0.055 0.000 0.931 83 R CA 0.935 57.058 56.100 0.039 0.000 1.032 83 R CB -0.083 30.223 30.300 0.010 0.000 0.980 83 R HN 0.388 nan 8.270 nan 0.000 0.497 84 A N 1.352 124.198 122.820 0.042 0.000 1.832 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 84 A C 1.723 179.420 177.584 0.189 0.000 1.204 84 A CA 1.072 53.177 52.037 0.114 0.000 0.606 84 A CB -0.468 18.579 19.000 0.078 0.000 0.849 84 A HN 0.325 nan 8.150 nan 0.000 0.445 85 L N -1.305 120.000 121.223 0.136 0.000 2.650 85 L HA 0.219 4.559 4.340 -0.000 0.000 0.235 85 L C 1.523 178.402 176.870 0.016 0.000 1.149 85 L CA 0.838 55.742 54.840 0.106 0.000 0.887 85 L CB -0.853 41.205 42.059 -0.002 0.000 1.021 85 L HN 0.094 nan 8.230 nan 0.000 0.441 86 V N -0.734 119.230 119.914 0.082 0.000 2.795 86 V HA -0.044 4.076 4.120 -0.000 0.000 0.243 86 V C 2.435 178.544 176.094 0.026 0.000 1.069 86 V CA 1.383 63.737 62.300 0.091 0.000 1.089 86 V CB 0.597 32.487 31.823 0.112 0.000 0.756 86 V HN 0.727 nan 8.190 nan 0.000 0.471 87 Q N -0.809 119.013 119.800 0.036 0.000 2.096 87 Q HA -0.137 4.203 4.340 -0.000 0.000 0.197 87 Q C 0.837 176.764 176.000 -0.122 0.000 0.964 87 Q CA 1.313 57.110 55.803 -0.010 0.000 0.838 87 Q CB -0.125 28.645 28.738 0.054 0.000 0.906 87 Q HN 0.701 nan 8.270 nan 0.000 0.444 88 Y N 1.896 122.066 120.300 -0.217 0.000 3.007 88 Y HA 0.173 4.723 4.550 -0.000 0.000 0.390 88 Y C -0.569 175.137 175.900 -0.324 0.000 1.065 88 Y CA 0.195 58.053 58.100 -0.404 0.000 1.845 88 Y CB -0.030 37.827 38.460 -1.004 0.000 1.828 88 Y HN 0.147 nan 8.280 nan 0.000 0.458 89 N N 0.389 118.962 118.700 -0.212 0.000 4.961 89 N HA -0.069 4.671 4.740 -0.000 0.000 0.125 89 N C -2.623 172.807 175.510 -0.133 0.000 1.212 89 N CA -0.128 52.775 53.050 -0.245 0.000 1.491 89 N CB 0.376 38.510 38.487 -0.588 0.000 1.596 89 N HN 0.013 nan 8.380 nan 0.000 0.895 90 P HA -0.051 nan 4.420 nan 0.000 0.226 90 P C -0.048 177.288 177.300 0.059 0.000 1.146 90 P CA 0.976 64.073 63.100 -0.005 0.000 0.773 90 P CB 0.283 31.969 31.700 -0.023 0.000 0.772 91 D N -0.657 119.797 120.400 0.090 0.000 3.060 91 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 91 D C -0.263 176.270 176.300 0.388 0.000 1.274 91 D CA -0.144 53.958 54.000 0.170 0.000 0.864 91 D CB -0.271 40.613 40.800 0.140 0.000 1.073 91 D HN 0.175 nan 8.370 nan 0.000 0.473 92 Y N -0.134 120.176 120.300 0.018 0.000 2.672 92 Y HA 0.197 4.747 4.550 -0.000 0.000 0.272 92 Y C 1.421 177.329 175.900 0.013 0.000 1.055 92 Y CA -0.500 57.609 58.100 0.016 0.000 1.151 92 Y CB 0.422 38.895 38.460 0.022 0.000 1.190 92 Y HN -0.157 nan 8.280 nan 0.000 0.574 93 R N 0.214 120.780 120.500 0.110 0.000 2.334 93 R HA 0.382 4.722 4.340 -0.000 0.000 0.212 93 R C 1.361 177.673 176.300 0.019 0.000 0.897 93 R CA 0.569 56.706 56.100 0.062 0.000 1.056 93 R CB 0.245 30.579 30.300 0.057 0.000 1.046 93 R HN 0.167 nan 8.270 nan 0.000 0.513 94 A N 0.947 123.760 122.820 -0.011 0.000 2.503 94 A HA 0.173 4.493 4.320 -0.000 0.000 0.263 94 A C 0.467 178.000 177.584 -0.086 0.000 1.360 94 A CA 0.277 52.290 52.037 -0.040 0.000 0.969 94 A CB -0.245 18.729 19.000 -0.043 0.000 1.000 94 A HN 0.290 nan 8.150 nan 0.000 0.530 95 K N -3.670 116.684 120.400 -0.077 0.000 2.183 95 K HA 0.100 4.420 4.320 -0.000 0.000 0.145 95 K C 0.543 177.121 176.600 -0.038 0.000 2.020 95 K CA 0.323 56.548 56.287 -0.103 0.000 1.116 95 K CB -0.741 31.622 32.500 -0.228 0.000 2.056 95 K HN 0.052 nan 8.250 nan 0.000 0.480 96 L N 1.223 122.449 121.223 0.005 0.000 2.202 96 L HA 0.365 4.705 4.340 -0.000 0.000 0.205 96 L C 2.157 179.084 176.870 0.096 0.000 1.083 96 L CA 1.648 56.536 54.840 0.079 0.000 0.790 96 L CB -0.135 41.977 42.059 0.087 0.000 0.942 96 L HN 0.222 nan 8.230 nan 0.000 0.452 97 K N 0.195 120.633 120.400 0.062 0.000 2.021 97 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 97 K C -0.838 175.794 176.600 0.054 0.000 1.047 97 K CA 1.190 57.509 56.287 0.053 0.000 0.943 97 K CB -1.329 31.193 32.500 0.038 0.000 0.725 97 K HN 0.109 nan 8.250 nan 0.000 0.439 98 P HA -0.082 nan 4.420 nan 0.000 0.234 98 P C -0.557 176.787 177.300 0.074 0.000 1.162 98 P CA 0.790 63.916 63.100 0.043 0.000 0.759 98 P CB 0.222 31.936 31.700 0.024 0.000 0.813 99 L N -3.001 118.295 121.223 0.122 0.000 2.277 99 L HA 0.426 4.766 4.340 -0.000 0.000 0.254 99 L C 1.637 178.598 176.870 0.152 0.000 1.044 99 L CA -0.359 54.609 54.840 0.213 0.000 0.842 99 L CB 0.772 43.123 42.059 0.486 0.000 1.422 99 L HN -0.152 nan 8.230 nan 0.000 0.422 100 G N -0.482 108.333 108.800 0.025 0.000 2.623 100 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 100 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 100 G C 0.844 175.682 174.900 -0.103 0.000 1.138 100 G CA 0.077 45.117 45.100 -0.100 0.000 0.794 100 G HN 0.445 nan 8.290 nan 0.000 0.535 101 F N 0.411 120.358 119.950 -0.004 0.000 2.649 101 F HA 0.124 4.651 4.527 -0.000 0.000 0.293 101 F C 1.790 177.592 175.800 0.003 0.000 1.210 101 F CA 0.229 58.228 58.000 -0.002 0.000 1.486 101 F CB -0.278 38.719 39.000 -0.005 0.000 1.121 101 F HN 0.148 nan 8.300 nan 0.000 0.616 102 L N -1.566 119.733 121.223 0.127 0.000 2.546 102 L HA 0.124 4.464 4.340 -0.000 0.000 0.182 102 L C 1.457 178.353 176.870 0.044 0.000 1.167 102 L CA 0.308 55.201 54.840 0.087 0.000 0.845 102 L CB -0.346 41.759 42.059 0.078 0.000 1.134 102 L HN -0.099 nan 8.230 nan 0.000 0.500 103 T N 0.140 114.706 114.554 0.020 0.000 2.533 103 T HA -0.134 4.216 4.350 -0.000 0.000 0.366 103 T C 0.950 175.649 174.700 -0.003 0.000 1.055 103 T CA 0.550 62.653 62.100 0.004 0.000 1.043 103 T CB 0.483 69.344 68.868 -0.010 0.000 1.044 103 T HN 0.351 nan 8.240 nan 0.000 0.535 104 R N 0.055 120.550 120.500 -0.007 0.000 2.502 104 R HA 0.139 4.479 4.340 -0.000 0.000 0.174 104 R C -0.872 175.416 176.300 -0.020 0.000 1.201 104 R CA 0.215 56.309 56.100 -0.010 0.000 1.151 104 R CB 0.955 31.255 30.300 -0.001 0.000 1.202 104 R HN 0.633 nan 8.270 nan 0.000 0.509 105 D N -0.924 119.466 120.400 -0.017 0.000 3.030 105 D HA -0.015 4.625 4.640 -0.000 0.000 0.187 105 D C -0.692 175.600 176.300 -0.014 0.000 1.126 105 D CA 0.705 54.693 54.000 -0.021 0.000 1.124 105 D CB -0.292 40.490 40.800 -0.029 0.000 0.658 105 D HN 0.444 nan 8.370 nan 0.000 0.477 106 A N 3.079 125.893 122.820 -0.011 0.000 2.235 106 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 106 A C 1.072 178.650 177.584 -0.009 0.000 1.172 106 A CA 0.408 52.440 52.037 -0.008 0.000 0.786 106 A CB 0.073 19.070 19.000 -0.005 0.000 0.804 106 A HN 0.372 nan 8.150 nan 0.000 0.479 107 R N 0.405 120.897 120.500 -0.013 0.000 2.483 107 R HA 0.251 4.591 4.340 -0.000 0.000 0.329 107 R C -0.649 175.644 176.300 -0.012 0.000 0.961 107 R CA 0.458 56.550 56.100 -0.014 0.000 1.041 107 R CB -0.085 30.204 30.300 -0.019 0.000 0.930 107 R HN 0.294 nan 8.270 nan 0.000 0.413 108 V N -0.303 119.605 119.914 -0.010 0.000 2.841 108 V HA 0.311 4.431 4.120 -0.000 0.000 0.310 108 V C 0.247 176.337 176.094 -0.007 0.000 1.090 108 V CA -1.388 60.907 62.300 -0.008 0.000 0.930 108 V CB 1.865 33.684 31.823 -0.006 0.000 1.014 108 V HN 0.320 nan 8.190 nan 0.000 0.425 109 V N 3.962 123.872 119.914 -0.007 0.000 2.644 109 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 109 V C 0.977 177.069 176.094 -0.004 0.000 1.058 109 V CA 0.830 63.128 62.300 -0.005 0.000 1.228 109 V CB -0.311 31.509 31.823 -0.004 0.000 0.861 109 V HN 1.200 nan 8.190 nan 0.000 0.484 110 E N 6.434 126.632 120.200 -0.002 0.000 2.349 110 E HA 0.310 4.660 4.350 -0.000 0.000 0.265 110 E C 0.365 176.964 176.600 -0.001 0.000 1.064 110 E CA -0.970 55.428 56.400 -0.002 0.000 0.886 110 E CB 0.845 30.546 29.700 0.000 0.000 1.036 110 E HN 0.571 nan 8.360 nan 0.000 0.413 111 R N 2.073 122.569 120.500 -0.006 0.000 2.486 111 R HA -0.059 4.281 4.340 -0.000 0.000 0.303 111 R C -0.129 176.168 176.300 -0.004 0.000 0.958 111 R CA -0.131 55.963 56.100 -0.011 0.000 1.077 111 R CB 0.537 30.823 30.300 -0.023 0.000 0.921 111 R HN 0.462 nan 8.270 nan 0.000 0.406 112 K N 4.936 125.335 120.400 -0.002 0.000 2.338 112 K HA 0.046 4.366 4.320 -0.000 0.000 0.290 112 K C -0.867 175.739 176.600 0.009 0.000 1.069 112 K CA 0.032 56.326 56.287 0.012 0.000 0.941 112 K CB 0.509 33.019 32.500 0.017 0.000 1.023 112 K HN 0.399 nan 8.250 nan 0.000 0.477 113 K N 3.479 123.901 120.400 0.038 0.000 2.090 113 K HA 0.180 4.500 4.320 -0.000 0.000 0.250 113 K C -0.152 176.562 176.600 0.189 0.000 1.004 113 K CA -0.418 55.918 56.287 0.082 0.000 0.919 113 K CB 0.303 32.895 32.500 0.153 0.000 1.045 113 K HN 0.488 nan 8.250 nan 0.000 0.471 114 Y N -1.508 118.772 120.300 -0.033 0.000 2.326 114 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 114 Y C 1.130 176.993 175.900 -0.061 0.000 1.240 114 Y CA -0.758 57.315 58.100 -0.045 0.000 1.365 114 Y CB 0.454 38.893 38.460 -0.036 0.000 1.289 114 Y HN 0.729 nan 8.280 nan 0.000 0.548 115 G N 1.678 110.465 108.800 -0.022 0.000 2.147 115 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 115 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 115 G C -0.467 174.359 174.900 -0.124 0.000 1.005 115 G CA -0.101 44.909 45.100 -0.151 0.000 0.713 115 G HN 0.566 nan 8.290 nan 0.000 0.515 116 K N -1.604 118.735 120.400 -0.103 0.000 2.533 116 K HA 0.503 4.823 4.320 -0.000 0.000 0.272 116 K C 0.162 176.676 176.600 -0.143 0.000 0.985 116 K CA -0.932 55.297 56.287 -0.097 0.000 0.876 116 K CB 0.907 33.409 32.500 0.002 0.000 1.452 116 K HN 0.060 nan 8.250 nan 0.000 0.439 117 H N 0.650 119.731 119.070 0.019 0.000 2.547 117 H HA 0.226 4.782 4.556 -0.000 0.000 0.272 117 H C -0.159 175.180 175.328 0.017 0.000 0.971 117 H CA 0.748 56.807 56.048 0.017 0.000 1.245 117 H CB 0.874 30.643 29.762 0.013 0.000 1.440 117 H HN 0.314 nan 8.280 nan 0.000 0.540 118 K N -0.565 119.909 120.400 0.124 0.000 3.413 118 K HA 0.363 4.683 4.320 -0.000 0.000 0.180 118 K C 0.205 176.835 176.600 0.051 0.000 1.038 118 K CA 0.497 56.829 56.287 0.076 0.000 0.864 118 K CB 1.569 34.110 32.500 0.068 0.000 0.739 118 K HN 0.123 nan 8.250 nan 0.000 0.477 119 A N 0.462 123.309 122.820 0.046 0.000 2.640 119 A HA -0.323 3.997 4.320 -0.000 0.000 0.233 119 A C 1.487 179.093 177.584 0.036 0.000 0.621 119 A CA 1.944 54.003 52.037 0.037 0.000 1.214 119 A CB -0.914 18.101 19.000 0.026 0.000 1.351 119 A HN 0.441 nan 8.150 nan 0.000 0.694 120 R N -2.049 118.473 120.500 0.036 0.000 2.444 120 R HA 0.167 4.507 4.340 -0.000 0.000 0.201 120 R C 1.005 177.327 176.300 0.037 0.000 0.861 120 R CA -0.015 56.103 56.100 0.030 0.000 1.034 120 R CB 0.170 30.484 30.300 0.024 0.000 1.347 120 R HN 0.384 nan 8.270 nan 0.000 0.659 121 R N 2.941 123.472 120.500 0.052 0.000 2.498 121 R HA 0.138 4.478 4.340 -0.000 0.000 0.334 121 R C -0.870 175.488 176.300 0.097 0.000 1.106 121 R CA 0.187 56.330 56.100 0.071 0.000 0.995 121 R CB -0.206 30.141 30.300 0.080 0.000 0.989 121 R HN 0.120 nan 8.270 nan 0.000 0.455 122 A N 7.276 130.137 122.820 0.068 0.000 2.425 122 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 122 A C -1.798 175.858 177.584 0.120 0.000 1.077 122 A CA -1.079 50.986 52.037 0.048 0.000 0.781 122 A CB -0.055 18.953 19.000 0.013 0.000 1.020 122 A HN 0.638 nan 8.150 nan 0.000 0.494 123 P HA 0.024 nan 4.420 nan 0.000 0.271 123 P C -0.646 176.740 177.300 0.144 0.000 1.244 123 P CA -0.224 62.986 63.100 0.183 0.000 0.793 123 P CB 0.403 32.103 31.700 0.001 0.000 0.984 124 Q N 0.303 120.197 119.800 0.156 0.000 2.295 124 Q HA 0.113 4.453 4.340 -0.000 0.000 0.259 124 Q C -0.633 175.468 176.000 0.169 0.000 0.976 124 Q CA -0.423 55.460 55.803 0.134 0.000 0.923 124 Q CB 0.038 28.834 28.738 0.097 0.000 1.185 124 Q HN 0.452 nan 8.270 nan 0.000 0.410 125 Y N 3.291 123.603 120.300 0.020 0.000 2.526 125 Y HA -0.060 4.490 4.550 -0.000 0.000 0.330 125 Y C 0.373 176.278 175.900 0.008 0.000 1.156 125 Y CA -0.045 58.061 58.100 0.009 0.000 1.419 125 Y CB 0.865 39.328 38.460 0.006 0.000 1.250 125 Y HN 0.775 nan 8.280 nan 0.000 0.540 126 S N 4.104 120.052 115.700 0.413 0.000 2.559 126 S HA 0.025 4.495 4.470 -0.000 0.000 0.212 126 S C 1.140 175.747 174.600 0.010 0.000 0.994 126 S CA 0.446 58.728 58.200 0.136 0.000 0.903 126 S CB 0.082 63.353 63.200 0.118 0.000 0.861 126 S HN 0.866 nan 8.310 nan 0.000 0.601 127 K N -0.048 120.430 120.400 0.129 0.000 4.528 127 K HA -0.210 4.110 4.320 -0.000 0.000 0.441 127 K C 0.276 176.888 176.600 0.020 0.000 0.390 127 K CA 1.334 57.651 56.287 0.051 0.000 1.912 127 K CB -1.099 31.274 32.500 -0.212 0.000 0.729 127 K HN 0.400 nan 8.250 nan 0.000 0.541 128 R N 0.000 120.496 120.500 -0.007 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 128 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535