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 3kiq_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 0.000 176.633 176.600 0.056 0.000 1.382 2 E CA 0.000 56.438 56.400 0.064 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 Q N -0.114 119.719 119.800 0.055 0.000 2.377 3 Q HA 0.399 4.739 4.340 0.000 0.000 0.279 3 Q C -2.067 173.871 176.000 -0.103 0.000 1.049 3 Q CA -0.768 55.061 55.803 0.043 0.000 0.825 3 Q CB 1.980 30.719 28.738 0.003 0.000 1.401 3 Q HN 0.035 nan 8.270 nan 0.000 0.404 4 Y N 1.337 121.453 120.300 -0.307 0.000 2.331 4 Y HA 0.386 4.936 4.550 0.000 0.000 0.338 4 Y C -0.938 175.033 175.900 0.117 0.000 0.992 4 Y CA -0.662 57.216 58.100 -0.371 0.000 1.121 4 Y CB 0.955 39.227 38.460 -0.313 0.000 1.184 4 Y HN 0.509 nan 8.280 nan 0.000 0.469 5 Y N 1.652 122.102 120.300 0.251 0.000 2.429 5 Y HA 0.821 5.371 4.550 0.000 0.000 0.342 5 Y C -0.293 175.729 175.900 0.204 0.000 1.004 5 Y CA -1.017 57.263 58.100 0.299 0.000 1.075 5 Y CB 1.996 40.646 38.460 0.316 0.000 1.214 5 Y HN 0.659 nan 8.280 nan 0.000 0.455 6 G N 2.752 111.014 108.800 -0.897 0.000 2.741 6 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 6 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 6 G C -1.541 172.885 174.900 -0.792 0.000 1.457 6 G CA -0.837 43.912 45.100 -0.584 0.000 1.098 6 G HN 0.574 nan 8.290 nan 0.000 0.536 7 T N 1.237 115.584 114.554 -0.344 0.000 2.761 7 T HA 0.544 4.894 4.350 0.000 0.000 0.296 7 T C 0.609 175.254 174.700 -0.091 0.000 0.934 7 T CA 0.237 62.268 62.100 -0.115 0.000 1.091 7 T CB 1.310 70.244 68.868 0.110 0.000 0.896 7 T HN 0.796 nan 8.240 nan 0.000 0.515 8 G N 3.491 112.237 108.800 -0.089 0.000 2.574 8 G HA2 0.643 4.603 3.960 0.000 0.000 0.306 8 G HA3 0.643 4.603 3.960 0.000 0.000 0.306 8 G C -0.736 174.152 174.900 -0.020 0.000 1.334 8 G CA -0.789 44.278 45.100 -0.055 0.000 0.954 8 G HN 0.588 nan 8.290 nan 0.000 0.500 9 R N 1.788 122.285 120.500 -0.004 0.000 2.584 9 R HA 0.631 4.971 4.340 0.000 0.000 0.276 9 R C -0.960 175.342 176.300 0.003 0.000 1.046 9 R CA -0.964 55.139 56.100 0.004 0.000 0.906 9 R CB 2.817 33.125 30.300 0.012 0.000 1.215 9 R HN 0.447 nan 8.270 nan 0.000 0.449 10 R N 2.688 123.189 120.500 0.003 0.000 3.090 10 R HA 0.078 4.418 4.340 0.000 0.000 0.279 10 R C -1.709 174.589 176.300 -0.003 0.000 1.462 10 R CA -0.538 55.560 56.100 -0.003 0.000 1.044 10 R CB 1.274 31.569 30.300 -0.009 0.000 1.365 10 R HN 0.782 nan 8.270 nan 0.000 0.399 11 K N 3.146 123.544 120.400 -0.003 0.000 6.536 11 K HA -0.142 4.178 4.320 0.000 0.000 0.703 11 K C -0.287 176.314 176.600 0.002 0.000 1.892 11 K CA 0.822 57.108 56.287 -0.003 0.000 1.651 11 K CB 0.060 32.555 32.500 -0.009 0.000 1.852 11 K HN 0.698 nan 8.250 nan 0.000 0.324 12 E N -1.014 119.188 120.200 0.004 0.000 2.053 12 E HA -0.254 4.096 4.350 0.000 0.000 0.198 12 E C -0.479 176.130 176.600 0.014 0.000 1.351 12 E CA 1.748 58.153 56.400 0.009 0.000 0.698 12 E CB -1.186 28.518 29.700 0.007 0.000 1.066 12 E HN 0.677 nan 8.360 nan 0.000 0.327 13 A N -0.539 122.290 122.820 0.016 0.000 2.500 13 A HA 0.529 4.849 4.320 0.000 0.000 0.291 13 A C -0.573 177.024 177.584 0.022 0.000 1.048 13 A CA -0.599 51.453 52.037 0.024 0.000 0.791 13 A CB 1.482 20.498 19.000 0.028 0.000 1.309 13 A HN 0.006 nan 8.150 nan 0.000 0.397 14 V N 0.658 120.585 119.914 0.021 0.000 2.864 14 V HA 0.955 5.075 4.120 0.000 0.000 0.314 14 V C 0.326 176.418 176.094 -0.004 0.000 1.073 14 V CA -0.135 62.171 62.300 0.010 0.000 0.956 14 V CB 1.899 33.728 31.823 0.012 0.000 1.023 14 V HN 1.767 nan 8.190 nan 0.000 0.435 15 A N 3.349 126.149 122.820 -0.032 0.000 2.427 15 A HA 0.785 5.105 4.320 0.000 0.000 0.298 15 A C -0.714 176.773 177.584 -0.162 0.000 1.036 15 A CA -0.785 51.203 52.037 -0.082 0.000 0.701 15 A CB 1.459 20.430 19.000 -0.048 0.000 1.250 15 A HN 0.784 nan 8.150 nan 0.000 0.412 16 R N 1.085 121.428 120.500 -0.261 0.000 2.312 16 R HA 0.546 4.886 4.340 0.000 0.000 0.311 16 R C -1.030 174.885 176.300 -0.641 0.000 1.004 16 R CA -0.493 55.355 56.100 -0.420 0.000 0.902 16 R CB 1.770 31.801 30.300 -0.449 0.000 1.073 16 R HN 0.430 nan 8.270 nan 0.000 0.457 17 V N 5.400 124.927 119.914 -0.645 0.000 2.370 17 V HA 0.413 4.533 4.120 0.000 0.000 0.283 17 V C -0.456 175.561 176.094 -0.129 0.000 1.023 17 V CA -0.296 61.748 62.300 -0.427 0.000 0.857 17 V CB 0.732 32.379 31.823 -0.293 0.000 0.985 17 V HN 0.618 nan 8.190 nan 0.000 0.443 18 F N 5.231 125.203 119.950 0.037 0.000 2.529 18 F HA 0.657 5.184 4.527 0.000 0.000 0.320 18 F C -0.150 175.730 175.800 0.133 0.000 1.118 18 F CA -0.920 57.182 58.000 0.170 0.000 0.915 18 F CB 2.036 41.245 39.000 0.347 0.000 1.161 18 F HN 0.207 nan 8.300 nan 0.000 0.445 19 L N 2.748 124.156 121.223 0.308 0.000 2.301 19 L HA 0.694 5.034 4.340 0.000 0.000 0.264 19 L C -0.811 176.127 176.870 0.113 0.000 1.016 19 L CA -1.027 53.911 54.840 0.163 0.000 0.821 19 L CB 2.667 44.748 42.059 0.036 0.000 1.346 19 L HN 0.604 nan 8.230 nan 0.000 0.429 20 R N 1.433 121.967 120.500 0.057 0.000 2.921 20 R HA 0.243 4.583 4.340 0.000 0.000 0.269 20 R C -2.661 173.579 176.300 -0.100 0.000 1.696 20 R CA -1.627 54.466 56.100 -0.011 0.000 1.161 20 R CB 1.228 31.529 30.300 0.003 0.000 1.337 20 R HN 0.222 nan 8.270 nan 0.000 0.496 21 P HA -0.148 nan 4.420 nan 0.000 0.248 21 P C 0.029 177.196 177.300 -0.222 0.000 1.127 21 P CA 0.927 63.772 63.100 -0.425 0.000 0.801 21 P CB 0.580 32.030 31.700 -0.417 0.000 0.732 22 G N 3.162 111.852 108.800 -0.183 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 0.523 175.374 174.900 -0.081 0.000 1.160 22 G CA -0.407 44.634 45.100 -0.099 0.000 0.945 22 G HN 0.393 nan 8.290 nan 0.000 0.593 23 N N -0.729 117.938 118.700 -0.054 0.000 2.368 23 N HA 0.363 5.103 4.740 0.000 0.000 0.176 23 N C 1.327 176.810 175.510 -0.045 0.000 1.021 23 N CA 1.454 54.471 53.050 -0.054 0.000 0.888 23 N CB 0.474 38.939 38.487 -0.037 0.000 0.995 23 N HN 1.472 nan 8.380 nan 0.000 0.437 24 G N -0.191 108.598 108.800 -0.017 0.000 2.559 24 G HA2 -0.204 3.756 3.960 0.000 0.000 0.202 24 G HA3 -0.204 3.756 3.960 0.000 0.000 0.202 24 G C -0.636 174.267 174.900 0.004 0.000 0.992 24 G CA -0.256 44.844 45.100 0.001 0.000 0.764 24 G HN 0.541 nan 8.290 nan 0.000 0.525 25 K N 0.918 121.324 120.400 0.010 0.000 2.453 25 K HA 0.476 4.796 4.320 0.000 0.000 0.280 25 K C -0.285 176.330 176.600 0.024 0.000 1.045 25 K CA -0.093 56.208 56.287 0.023 0.000 1.059 25 K CB 1.406 33.921 32.500 0.025 0.000 0.901 25 K HN 0.097 nan 8.250 nan 0.000 0.475 26 V N 2.995 122.918 119.914 0.015 0.000 2.680 26 V HA 0.496 4.616 4.120 0.000 0.000 0.309 26 V C -0.278 175.845 176.094 0.049 0.000 1.052 26 V CA -0.729 61.560 62.300 -0.018 0.000 0.908 26 V CB 2.086 33.791 31.823 -0.198 0.000 1.001 26 V HN 1.012 nan 8.190 nan 0.000 0.431 27 T N 2.184 116.768 114.554 0.050 0.000 2.885 27 T HA 0.665 5.015 4.350 0.000 0.000 0.322 27 T C -1.367 173.317 174.700 -0.027 0.000 1.387 27 T CA -0.412 61.727 62.100 0.064 0.000 1.041 27 T CB 2.127 71.054 68.868 0.098 0.000 1.287 27 T HN 0.445 nan 8.240 nan 0.000 0.491 28 V N 2.449 122.298 119.914 -0.109 0.000 2.925 28 V HA 0.489 4.609 4.120 0.000 0.000 0.311 28 V C -0.202 175.686 176.094 -0.343 0.000 1.104 28 V CA -1.135 61.012 62.300 -0.256 0.000 0.954 28 V CB 2.033 33.706 31.823 -0.249 0.000 1.022 28 V HN 1.017 nan 8.190 nan 0.000 0.427 29 N N 2.610 121.110 118.700 -0.332 0.000 2.707 29 N HA -0.192 4.548 4.740 0.000 0.000 0.253 29 N C 0.858 176.250 175.510 -0.197 0.000 0.998 29 N CA 1.379 54.259 53.050 -0.283 0.000 0.751 29 N CB -0.638 37.596 38.487 -0.421 0.000 0.920 29 N HN 1.643 nan 8.380 nan 0.000 0.539 30 G N 0.264 109.023 108.800 -0.069 0.000 2.325 30 G HA2 -0.221 3.739 3.960 0.000 0.000 0.274 30 G HA3 -0.221 3.739 3.960 0.000 0.000 0.274 30 G C -0.342 174.519 174.900 -0.064 0.000 0.921 30 G CA 1.046 46.141 45.100 -0.008 0.000 1.340 30 G HN 0.776 nan 8.290 nan 0.000 0.447 31 Q N -0.109 119.650 119.800 -0.067 0.000 2.599 31 Q HA 0.170 4.510 4.340 0.000 0.000 0.248 31 Q C -1.115 174.873 176.000 -0.019 0.000 0.964 31 Q CA -0.936 54.828 55.803 -0.064 0.000 1.011 31 Q CB 1.158 29.806 28.738 -0.151 0.000 1.592 31 Q HN 0.357 nan 8.270 nan 0.000 0.443 32 D N 2.177 122.591 120.400 0.023 0.000 2.525 32 D HA -0.059 4.581 4.640 0.000 0.000 0.235 32 D C 0.698 177.050 176.300 0.087 0.000 1.137 32 D CA 0.395 54.433 54.000 0.064 0.000 0.868 32 D CB 0.563 41.396 40.800 0.056 0.000 1.180 32 D HN 0.489 nan 8.370 nan 0.000 0.465 33 F N 4.499 124.432 119.950 -0.028 0.000 2.043 33 F HA -0.226 4.301 4.527 0.000 0.000 0.297 33 F C 1.384 177.188 175.800 0.007 0.000 1.121 33 F CA 1.453 59.424 58.000 -0.048 0.000 1.199 33 F CB -0.453 38.539 39.000 -0.012 0.000 0.968 33 F HN 0.347 nan 8.300 nan 0.000 0.478 34 N N 0.605 119.249 118.700 -0.093 0.000 2.542 34 N HA 0.018 4.758 4.740 0.000 0.000 0.234 34 N C 0.904 176.367 175.510 -0.079 0.000 1.257 34 N CA 0.578 53.528 53.050 -0.166 0.000 0.883 34 N CB -0.182 38.304 38.487 -0.002 0.000 1.197 34 N HN 0.669 nan 8.380 nan 0.000 0.488 35 E N -1.642 118.517 120.200 -0.069 0.000 2.608 35 E HA -0.031 4.319 4.350 0.000 0.000 0.204 35 E C 0.495 177.118 176.600 0.039 0.000 0.884 35 E CA -0.034 56.364 56.400 -0.004 0.000 1.533 35 E CB -0.097 29.617 29.700 0.022 0.000 1.559 35 E HN 0.300 nan 8.360 nan 0.000 0.864 36 Y N -0.102 120.096 120.300 -0.169 0.000 2.476 36 Y HA 0.287 4.837 4.550 0.000 0.000 0.283 36 Y C 0.406 176.309 175.900 0.004 0.000 1.109 36 Y CA 0.654 58.648 58.100 -0.177 0.000 1.246 36 Y CB 0.491 38.721 38.460 -0.384 0.000 1.068 36 Y HN -0.020 nan 8.280 nan 0.000 0.552 37 F N 1.613 121.391 119.950 -0.287 0.000 2.963 37 F HA 0.238 4.765 4.527 0.000 0.000 0.321 37 F C 0.522 176.142 175.800 -0.299 0.000 1.234 37 F CA -0.686 57.080 58.000 -0.390 0.000 1.296 37 F CB 0.030 38.739 39.000 -0.484 0.000 0.981 37 F HN -0.051 nan 8.300 nan 0.000 0.507 38 Q N 0.338 120.119 119.800 -0.033 0.000 2.299 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.246 38 Q C 1.226 177.195 176.000 -0.051 0.000 0.935 38 Q CA 1.006 56.780 55.803 -0.048 0.000 0.887 38 Q CB 1.497 30.218 28.738 -0.029 0.000 1.223 38 Q HN 0.621 nan 8.270 nan 0.000 0.439 39 G N 3.184 111.955 108.800 -0.049 0.000 2.779 39 G HA2 -0.333 3.627 3.960 0.000 0.000 0.230 39 G HA3 -0.333 3.627 3.960 0.000 0.000 0.230 39 G C 0.273 175.133 174.900 -0.066 0.000 1.243 39 G CA 0.311 45.382 45.100 -0.049 0.000 0.769 39 G HN 0.623 nan 8.290 nan 0.000 0.516 40 L N 2.795 123.961 121.223 -0.094 0.000 2.388 40 L HA 0.410 4.750 4.340 0.000 0.000 0.252 40 L C 0.881 177.681 176.870 -0.117 0.000 1.357 40 L CA -0.476 54.288 54.840 -0.127 0.000 1.214 40 L CB 0.110 42.044 42.059 -0.208 0.000 1.392 40 L HN 0.156 nan 8.230 nan 0.000 0.432 41 V N 4.948 124.816 119.914 -0.078 0.000 2.427 41 V HA -0.048 4.072 4.120 0.000 0.000 0.240 41 V C 1.184 177.244 176.094 -0.057 0.000 1.128 41 V CA 0.785 63.052 62.300 -0.055 0.000 1.262 41 V CB -0.788 31.014 31.823 -0.036 0.000 1.277 41 V HN 0.824 nan 8.190 nan 0.000 0.482 42 R N 2.192 122.651 120.500 -0.068 0.000 2.073 42 R HA 0.078 4.418 4.340 0.000 0.000 0.091 42 R C 1.831 178.102 176.300 -0.049 0.000 0.842 42 R CA 0.756 56.819 56.100 -0.062 0.000 2.683 42 R CB -0.254 29.988 30.300 -0.097 0.000 1.313 42 R HN 0.528 nan 8.270 nan 0.000 0.513 43 A N 1.330 124.098 122.820 -0.085 0.000 2.032 43 A HA -0.131 4.189 4.320 0.000 0.000 0.221 43 A C 1.722 179.458 177.584 0.254 0.000 1.165 43 A CA 1.824 53.859 52.037 -0.003 0.000 0.645 43 A CB -0.701 18.267 19.000 -0.053 0.000 0.807 43 A HN 0.284 nan 8.150 nan 0.000 0.453 44 V N -3.389 116.646 119.914 0.201 0.000 3.546 44 V HA 0.274 4.394 4.120 0.000 0.000 0.272 44 V C 1.579 177.780 176.094 0.178 0.000 1.228 44 V CA 1.411 63.861 62.300 0.251 0.000 1.184 44 V CB -1.192 30.731 31.823 0.167 0.000 0.886 44 V HN 0.532 nan 8.190 nan 0.000 0.508 45 A N -0.299 122.610 122.820 0.149 0.000 2.252 45 A HA 0.712 5.032 4.320 0.000 0.000 0.213 45 A C 2.179 179.849 177.584 0.144 0.000 1.188 45 A CA 0.755 52.864 52.037 0.119 0.000 0.863 45 A CB -0.104 18.928 19.000 0.053 0.000 0.893 45 A HN 0.938 nan 8.150 nan 0.000 0.495 46 A N -0.821 122.100 122.820 0.169 0.000 2.169 46 A HA 0.345 4.665 4.320 0.000 0.000 0.212 46 A C 1.383 179.026 177.584 0.098 0.000 1.153 46 A CA 0.789 52.918 52.037 0.153 0.000 0.756 46 A CB -0.182 18.953 19.000 0.223 0.000 0.813 46 A HN 0.342 nan 8.150 nan 0.000 0.471 47 L N -1.284 119.991 121.223 0.085 0.000 2.638 47 L HA 0.202 4.542 4.340 0.000 0.000 0.232 47 L C 1.828 178.720 176.870 0.036 0.000 1.099 47 L CA 0.856 55.697 54.840 0.001 0.000 0.883 47 L CB -0.276 41.755 42.059 -0.046 0.000 1.136 47 L HN 0.344 nan 8.230 nan 0.000 0.492 48 E N 1.733 122.005 120.200 0.119 0.000 2.114 48 E HA -0.191 4.159 4.350 0.000 0.000 0.199 48 E C -0.704 175.870 176.600 -0.043 0.000 1.008 48 E CA 1.892 58.377 56.400 0.142 0.000 0.810 48 E CB -1.111 28.805 29.700 0.360 0.000 0.739 48 E HN 0.284 nan 8.360 nan 0.000 0.456 49 P HA -0.160 nan 4.420 nan 0.000 0.224 49 P C 0.816 177.952 177.300 -0.273 0.000 1.142 49 P CA 1.080 63.946 63.100 -0.390 0.000 0.778 49 P CB -0.054 31.622 31.700 -0.041 0.000 0.764 50 L N -1.111 120.022 121.223 -0.150 0.000 2.611 50 L HA 0.172 4.512 4.340 0.000 0.000 0.229 50 L C 2.312 179.132 176.870 -0.084 0.000 1.137 50 L CA 0.097 54.873 54.840 -0.106 0.000 0.901 50 L CB -0.155 41.860 42.059 -0.073 0.000 1.098 50 L HN -0.088 nan 8.230 nan 0.000 0.456 51 R N -0.435 119.988 120.500 -0.128 0.000 2.282 51 R HA 0.210 4.550 4.340 0.000 0.000 0.195 51 R C 1.742 177.965 176.300 -0.129 0.000 0.909 51 R CA 0.655 56.700 56.100 -0.092 0.000 1.039 51 R CB 0.421 30.686 30.300 -0.060 0.000 1.015 51 R HN 0.155 nan 8.270 nan 0.000 0.513 52 A N 1.135 123.820 122.820 -0.225 0.000 2.275 52 A HA 0.039 4.359 4.320 0.000 0.000 0.212 52 A C 1.681 179.124 177.584 -0.235 0.000 1.201 52 A CA 0.323 52.216 52.037 -0.239 0.000 0.843 52 A CB 0.142 18.930 19.000 -0.354 0.000 0.873 52 A HN 0.148 nan 8.150 nan 0.000 0.492 53 V N -4.493 115.310 119.914 -0.184 0.000 3.528 53 V HA 0.209 4.329 4.120 0.000 0.000 0.294 53 V C 0.044 176.127 176.094 -0.019 0.000 1.404 53 V CA 0.404 62.605 62.300 -0.165 0.000 1.065 53 V CB -0.513 31.280 31.823 -0.051 0.000 0.904 53 V HN 0.401 nan 8.190 nan 0.000 0.435 54 D N 1.156 121.549 120.400 -0.010 0.000 2.837 54 D HA -0.173 4.467 4.640 0.000 0.000 0.230 54 D C 0.383 176.771 176.300 0.147 0.000 1.152 54 D CA 1.240 55.268 54.000 0.047 0.000 0.736 54 D CB -1.111 39.712 40.800 0.039 0.000 1.084 54 D HN 1.112 nan 8.370 nan 0.000 0.429 55 A N 0.262 123.187 122.820 0.174 0.000 2.550 55 A HA 0.512 4.832 4.320 0.000 0.000 0.282 55 A C 0.182 177.896 177.584 0.217 0.000 1.071 55 A CA -0.542 51.708 52.037 0.354 0.000 0.838 55 A CB 1.074 20.416 19.000 0.571 0.000 1.361 55 A HN 0.147 nan 8.150 nan 0.000 0.408 56 L N 2.306 123.595 121.223 0.110 0.000 2.577 56 L HA 0.412 4.752 4.340 0.000 0.000 0.225 56 L C 1.543 178.438 176.870 0.042 0.000 1.053 56 L CA 1.103 55.976 54.840 0.055 0.000 0.866 56 L CB 0.694 42.760 42.059 0.012 0.000 1.132 56 L HN 0.764 nan 8.230 nan 0.000 0.486 57 G N -1.952 106.822 108.800 -0.044 0.000 3.523 57 G HA2 0.035 3.995 3.960 0.000 0.000 0.270 57 G HA3 0.035 3.995 3.960 0.000 0.000 0.270 57 G C 0.617 175.425 174.900 -0.154 0.000 1.134 57 G CA -0.238 44.806 45.100 -0.093 0.000 0.825 57 G HN 0.308 nan 8.290 nan 0.000 0.534 58 H N -0.382 118.732 119.070 0.074 0.000 2.595 58 H HA 0.268 4.824 4.556 0.000 0.000 0.265 58 H C -0.271 174.810 175.328 -0.411 0.000 0.953 58 H CA 0.261 56.240 56.048 -0.115 0.000 1.197 58 H CB 0.584 30.316 29.762 -0.049 0.000 1.438 58 H HN 0.280 nan 8.280 nan 0.000 0.531 59 F N 0.250 120.186 119.950 -0.024 0.000 2.577 59 F HA 0.280 4.807 4.527 0.000 0.000 0.318 59 F C -0.199 175.551 175.800 -0.084 0.000 1.065 59 F CA -1.286 56.648 58.000 -0.109 0.000 0.929 59 F CB 1.556 40.434 39.000 -0.204 0.000 1.237 59 F HN -0.258 nan 8.300 nan 0.000 0.468 60 D N 1.830 122.285 120.400 0.091 0.000 2.683 60 D HA 0.407 5.047 4.640 0.000 0.000 0.309 60 D C 0.007 176.358 176.300 0.086 0.000 1.238 60 D CA -0.223 53.811 54.000 0.057 0.000 0.936 60 D CB 0.736 41.550 40.800 0.024 0.000 1.001 60 D HN 0.649 nan 8.370 nan 0.000 0.505 61 A N 1.460 124.322 122.820 0.071 0.000 2.587 61 A HA 0.141 4.461 4.320 0.000 0.000 0.233 61 A C -0.488 177.179 177.584 0.138 0.000 1.049 61 A CA 0.390 52.470 52.037 0.072 0.000 0.754 61 A CB 0.013 18.994 19.000 -0.031 0.000 0.977 61 A HN 0.462 nan 8.150 nan 0.000 0.509 62 Y N 2.401 122.732 120.300 0.051 0.000 2.329 62 Y HA 0.664 5.214 4.550 0.000 0.000 0.328 62 Y C -0.913 174.990 175.900 0.004 0.000 0.992 62 Y CA -1.141 56.998 58.100 0.065 0.000 1.151 62 Y CB 0.982 39.540 38.460 0.163 0.000 1.150 62 Y HN 0.567 nan 8.280 nan 0.000 0.450 63 I N 4.766 124.995 120.570 -0.568 0.000 2.730 63 I HA 0.422 4.592 4.170 0.000 0.000 0.298 63 I C -0.713 175.031 176.117 -0.621 0.000 1.089 63 I CA -0.883 60.049 61.300 -0.613 0.000 1.041 63 I CB 2.765 40.569 38.000 -0.326 0.000 1.235 63 I HN 0.512 nan 8.210 nan 0.000 0.423 64 T N 4.366 118.594 114.554 -0.543 0.000 2.864 64 T HA 0.329 4.679 4.350 0.000 0.000 0.310 64 T C -0.985 173.585 174.700 -0.217 0.000 1.040 64 T CA -0.306 61.583 62.100 -0.352 0.000 0.977 64 T CB 1.339 70.038 68.868 -0.282 0.000 0.976 64 T HN 0.277 nan 8.240 nan 0.000 0.459 65 V N 5.764 125.596 119.914 -0.136 0.000 2.347 65 V HA 0.661 4.781 4.120 0.000 0.000 0.280 65 V C -0.302 175.793 176.094 0.001 0.000 1.021 65 V CA -0.752 61.529 62.300 -0.032 0.000 0.847 65 V CB 1.091 32.958 31.823 0.074 0.000 0.990 65 V HN 0.756 nan 8.190 nan 0.000 0.444 66 R N 5.023 125.527 120.500 0.006 0.000 2.480 66 R HA 0.701 5.041 4.340 0.000 0.000 0.306 66 R C -0.062 176.259 176.300 0.036 0.000 0.958 66 R CA 0.466 56.578 56.100 0.020 0.000 0.861 66 R CB 1.591 31.894 30.300 0.004 0.000 1.171 66 R HN 1.343 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 0.264 4.224 3.960 0.000 0.000 0.686 67 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 67 G C 0.156 175.085 174.900 0.049 0.000 1.285 67 G CA -0.450 44.676 45.100 0.044 0.000 0.800 67 G HN 1.321 nan 8.290 nan 0.000 0.611 68 G N -0.525 108.298 108.800 0.038 0.000 2.475 68 G HA2 0.571 4.531 3.960 0.000 0.000 0.223 68 G HA3 0.571 4.531 3.960 0.000 0.000 0.223 68 G C 0.879 175.796 174.900 0.029 0.000 1.201 68 G CA 0.907 46.024 45.100 0.029 0.000 0.962 68 G HN 2.847 nan 8.290 nan 0.000 0.586 69 G N -1.308 107.502 108.800 0.016 0.000 2.563 69 G HA2 0.667 4.627 3.960 0.000 0.000 0.302 69 G HA3 0.667 4.627 3.960 0.000 0.000 0.302 69 G C 0.440 175.325 174.900 -0.023 0.000 1.301 69 G CA 0.669 45.768 45.100 -0.002 0.000 0.965 69 G HN 0.973 nan 8.290 nan 0.000 0.480 70 K N 0.534 120.902 120.400 -0.053 0.000 2.137 70 K HA -0.243 4.077 4.320 0.000 0.000 0.216 70 K C 2.514 178.953 176.600 -0.269 0.000 1.052 70 K CA 2.743 58.940 56.287 -0.149 0.000 0.939 70 K CB -0.287 32.087 32.500 -0.209 0.000 0.724 70 K HN 0.432 nan 8.250 nan 0.000 0.465 71 S N -1.595 113.980 115.700 -0.209 0.000 2.371 71 S HA 0.025 4.495 4.470 0.000 0.000 0.221 71 S C 2.039 176.564 174.600 -0.124 0.000 1.036 71 S CA 0.993 59.065 58.200 -0.214 0.000 0.965 71 S CB -0.594 62.509 63.200 -0.162 0.000 0.845 71 S HN 0.513 nan 8.310 nan 0.000 0.475 72 G N 0.853 109.611 108.800 -0.070 0.000 2.485 72 G HA2 -0.230 3.730 3.960 0.000 0.000 0.221 72 G HA3 -0.230 3.730 3.960 0.000 0.000 0.221 72 G C 1.426 176.323 174.900 -0.005 0.000 1.115 72 G CA 0.917 45.997 45.100 -0.032 0.000 0.751 72 G HN 0.621 nan 8.290 nan 0.000 0.567 73 Q N -0.249 119.561 119.800 0.015 0.000 2.008 73 Q HA 0.090 4.430 4.340 0.000 0.000 0.196 73 Q C 2.623 178.687 176.000 0.106 0.000 0.973 73 Q CA 0.875 56.741 55.803 0.105 0.000 0.826 73 Q CB -0.219 28.663 28.738 0.240 0.000 0.894 73 Q HN 0.500 nan 8.270 nan 0.000 0.439 74 I N 1.587 122.155 120.570 -0.003 0.000 2.381 74 I HA -0.314 3.856 4.170 0.000 0.000 0.255 74 I C 1.195 177.327 176.117 0.026 0.000 1.140 74 I CA 1.013 62.304 61.300 -0.015 0.000 1.404 74 I CB -0.394 37.428 38.000 -0.297 0.000 1.075 74 I HN 0.197 nan 8.210 nan 0.000 0.433 75 D N 0.945 121.340 120.400 -0.007 0.000 2.149 75 D HA 0.001 4.641 4.640 0.000 0.000 0.206 75 D C 2.337 178.644 176.300 0.012 0.000 0.967 75 D CA 1.344 55.339 54.000 -0.009 0.000 0.848 75 D CB -0.229 40.551 40.800 -0.033 0.000 0.998 75 D HN 0.263 nan 8.370 nan 0.000 0.474 76 A N 0.730 123.561 122.820 0.019 0.000 1.978 76 A HA -0.150 4.170 4.320 0.000 0.000 0.220 76 A C 2.242 179.834 177.584 0.014 0.000 1.170 76 A CA 0.959 53.004 52.037 0.014 0.000 0.636 76 A CB -0.778 18.232 19.000 0.017 0.000 0.810 76 A HN 0.230 nan 8.150 nan 0.000 0.448 77 I N -0.951 119.648 120.570 0.048 0.000 2.546 77 I HA -0.164 4.006 4.170 0.000 0.000 0.255 77 I C 2.441 178.580 176.117 0.038 0.000 1.163 77 I CA 1.189 62.516 61.300 0.045 0.000 1.457 77 I CB -0.168 37.913 38.000 0.135 0.000 1.092 77 I HN 0.312 nan 8.210 nan 0.000 0.434 78 K N 0.973 121.408 120.400 0.059 0.000 2.288 78 K HA -0.127 4.193 4.320 0.000 0.000 0.201 78 K C 2.028 178.680 176.600 0.086 0.000 1.048 78 K CA 0.869 57.208 56.287 0.086 0.000 0.956 78 K CB 0.259 32.804 32.500 0.075 0.000 0.746 78 K HN 0.258 nan 8.250 nan 0.000 0.461 79 L N 0.053 121.300 121.223 0.040 0.000 2.221 79 L HA 0.082 4.422 4.340 0.000 0.000 0.202 79 L C 2.086 178.956 176.870 0.001 0.000 1.074 79 L CA 1.486 56.346 54.840 0.033 0.000 0.795 79 L CB -1.096 40.971 42.059 0.013 0.000 0.960 79 L HN 0.214 nan 8.230 nan 0.000 0.458 80 G N 0.733 109.509 108.800 -0.040 0.000 2.418 80 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 80 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 80 G C 1.433 176.276 174.900 -0.094 0.000 1.158 80 G CA 0.626 45.660 45.100 -0.109 0.000 0.771 80 G HN 0.305 nan 8.290 nan 0.000 0.545 81 I N 1.706 122.240 120.570 -0.060 0.000 2.614 81 I HA -0.006 4.164 4.170 0.000 0.000 0.258 81 I C 2.914 179.015 176.117 -0.026 0.000 1.189 81 I CA 0.694 61.957 61.300 -0.061 0.000 1.462 81 I CB -1.119 36.847 38.000 -0.058 0.000 1.092 81 I HN 0.251 nan 8.210 nan 0.000 0.442 82 A N 0.072 122.903 122.820 0.019 0.000 2.132 82 A HA -0.036 4.284 4.320 0.000 0.000 0.213 82 A C 2.440 180.060 177.584 0.059 0.000 1.154 82 A CA 0.387 52.458 52.037 0.057 0.000 0.753 82 A CB -0.312 18.760 19.000 0.120 0.000 0.826 82 A HN 0.323 nan 8.150 nan 0.000 0.469 83 R N -1.033 119.484 120.500 0.029 0.000 2.265 83 R HA 0.277 4.617 4.340 0.000 0.000 0.194 83 R C 1.936 178.267 176.300 0.052 0.000 0.931 83 R CA 0.934 57.055 56.100 0.036 0.000 1.032 83 R CB -0.080 30.225 30.300 0.009 0.000 0.980 83 R HN 0.387 nan 8.270 nan 0.000 0.497 84 A N 1.349 124.192 122.820 0.038 0.000 1.832 84 A HA -0.090 4.230 4.320 0.000 0.000 0.214 84 A C 1.717 179.412 177.584 0.185 0.000 1.204 84 A CA 1.068 53.171 52.037 0.110 0.000 0.606 84 A CB -0.467 18.577 19.000 0.072 0.000 0.849 84 A HN 0.325 nan 8.150 nan 0.000 0.445 85 L N -1.306 119.996 121.223 0.131 0.000 2.650 85 L HA 0.222 4.562 4.340 0.000 0.000 0.235 85 L C 1.510 178.389 176.870 0.013 0.000 1.149 85 L CA 0.831 55.732 54.840 0.102 0.000 0.887 85 L CB -0.840 41.215 42.059 -0.006 0.000 1.021 85 L HN 0.094 nan 8.230 nan 0.000 0.441 86 V N -0.748 119.214 119.914 0.079 0.000 2.795 86 V HA -0.041 4.079 4.120 0.000 0.000 0.243 86 V C 2.429 178.537 176.094 0.024 0.000 1.069 86 V CA 1.372 63.724 62.300 0.088 0.000 1.089 86 V CB 0.607 32.495 31.823 0.108 0.000 0.756 86 V HN 0.725 nan 8.190 nan 0.000 0.471 87 Q N -0.799 119.021 119.800 0.033 0.000 2.096 87 Q HA -0.137 4.203 4.340 0.000 0.000 0.197 87 Q C 0.833 176.760 176.000 -0.122 0.000 0.964 87 Q CA 1.313 57.109 55.803 -0.012 0.000 0.838 87 Q CB -0.126 28.643 28.738 0.052 0.000 0.906 87 Q HN 0.700 nan 8.270 nan 0.000 0.444 88 Y N 1.909 122.078 120.300 -0.217 0.000 3.040 88 Y HA 0.172 4.722 4.550 0.000 0.000 0.392 88 Y C -0.568 175.137 175.900 -0.324 0.000 1.105 88 Y CA 0.200 58.057 58.100 -0.405 0.000 1.950 88 Y CB -0.037 37.819 38.460 -1.007 0.000 2.014 88 Y HN 0.148 nan 8.280 nan 0.000 0.433 89 N N 0.395 118.967 118.700 -0.212 0.000 4.961 89 N HA -0.069 4.671 4.740 0.000 0.000 0.125 89 N C -2.622 172.808 175.510 -0.134 0.000 1.212 89 N CA -0.128 52.775 53.050 -0.245 0.000 1.491 89 N CB 0.370 38.505 38.487 -0.588 0.000 1.596 89 N HN 0.013 nan 8.380 nan 0.000 0.895 90 P HA -0.052 nan 4.420 nan 0.000 0.226 90 P C -0.040 177.294 177.300 0.058 0.000 1.146 90 P CA 0.981 64.077 63.100 -0.006 0.000 0.773 90 P CB 0.282 31.968 31.700 -0.024 0.000 0.772 91 D N -0.667 119.786 120.400 0.088 0.000 3.060 91 D HA 0.071 4.711 4.640 0.000 0.000 0.245 91 D C -0.263 176.269 176.300 0.386 0.000 1.274 91 D CA -0.144 53.958 54.000 0.169 0.000 0.864 91 D CB -0.275 40.608 40.800 0.139 0.000 1.073 91 D HN 0.174 nan 8.370 nan 0.000 0.473 92 Y N -0.131 120.178 120.300 0.015 0.000 2.672 92 Y HA 0.197 4.747 4.550 0.000 0.000 0.272 92 Y C 1.420 177.325 175.900 0.009 0.000 1.055 92 Y CA -0.499 57.608 58.100 0.012 0.000 1.151 92 Y CB 0.421 38.892 38.460 0.018 0.000 1.190 92 Y HN -0.157 nan 8.280 nan 0.000 0.574 93 R N 0.203 120.767 120.500 0.106 0.000 2.334 93 R HA 0.382 4.722 4.340 0.000 0.000 0.212 93 R C 1.360 177.669 176.300 0.016 0.000 0.897 93 R CA 0.565 56.700 56.100 0.058 0.000 1.056 93 R CB 0.249 30.582 30.300 0.055 0.000 1.046 93 R HN 0.167 nan 8.270 nan 0.000 0.513 94 A N 0.945 123.756 122.820 -0.015 0.000 2.503 94 A HA 0.172 4.492 4.320 0.000 0.000 0.263 94 A C 0.472 178.003 177.584 -0.089 0.000 1.360 94 A CA 0.277 52.288 52.037 -0.043 0.000 0.969 94 A CB -0.244 18.729 19.000 -0.045 0.000 1.000 94 A HN 0.291 nan 8.150 nan 0.000 0.530 95 K N -3.666 116.684 120.400 -0.083 0.000 2.183 95 K HA 0.100 4.420 4.320 0.000 0.000 0.145 95 K C 0.549 177.116 176.600 -0.056 0.000 2.020 95 K CA 0.323 56.543 56.287 -0.111 0.000 1.116 95 K CB -0.735 31.625 32.500 -0.234 0.000 2.056 95 K HN 0.051 nan 8.250 nan 0.000 0.480 96 L N 1.275 122.492 121.223 -0.010 0.000 2.202 96 L HA 0.361 4.702 4.340 0.000 0.000 0.205 96 L C 2.169 179.094 176.870 0.091 0.000 1.083 96 L CA 1.645 56.522 54.840 0.062 0.000 0.790 96 L CB -0.141 41.963 42.059 0.075 0.000 0.942 96 L HN 0.223 nan 8.230 nan 0.000 0.452 97 K N 0.157 120.592 120.400 0.058 0.000 2.007 97 K HA 0.007 4.327 4.320 0.000 0.000 0.206 97 K C -0.784 175.848 176.600 0.054 0.000 1.047 97 K CA 1.248 57.566 56.287 0.053 0.000 0.937 97 K CB -1.319 31.203 32.500 0.037 0.000 0.718 97 K HN 0.135 nan 8.250 nan 0.000 0.438 98 P HA -0.089 nan 4.420 nan 0.000 0.231 98 P C -0.311 177.035 177.300 0.076 0.000 1.158 98 P CA 0.802 63.928 63.100 0.044 0.000 0.763 98 P CB 0.220 31.936 31.700 0.025 0.000 0.805 99 L N -2.661 118.637 121.223 0.125 0.000 2.216 99 L HA 0.471 4.811 4.340 0.000 0.000 0.260 99 L C 1.723 178.683 176.870 0.150 0.000 1.036 99 L CA -0.219 54.751 54.840 0.218 0.000 0.914 99 L CB 0.325 42.686 42.059 0.504 0.000 1.501 99 L HN -0.154 nan 8.230 nan 0.000 0.485 100 G N -1.224 107.599 108.800 0.039 0.000 2.887 100 G HA2 -0.049 3.911 3.960 0.000 0.000 0.211 100 G HA3 -0.049 3.911 3.960 0.000 0.000 0.211 100 G C 0.852 175.682 174.900 -0.117 0.000 1.152 100 G CA 0.021 45.056 45.100 -0.109 0.000 0.769 100 G HN 0.409 nan 8.290 nan 0.000 0.541 101 F N 0.611 120.559 119.950 -0.004 0.000 2.664 101 F HA 0.162 4.689 4.527 0.000 0.000 0.297 101 F C 1.952 177.754 175.800 0.002 0.000 1.164 101 F CA 0.140 58.138 58.000 -0.003 0.000 1.472 101 F CB -0.267 38.730 39.000 -0.004 0.000 1.108 101 F HN 0.138 nan 8.300 nan 0.000 0.596 102 L N -1.018 120.299 121.223 0.157 0.000 2.194 102 L HA 0.038 4.378 4.340 0.000 0.000 0.197 102 L C 1.488 178.390 176.870 0.054 0.000 1.106 102 L CA 0.524 55.425 54.840 0.100 0.000 0.785 102 L CB -0.487 41.623 42.059 0.086 0.000 0.960 102 L HN -0.035 nan 8.230 nan 0.000 0.465 103 T N -0.175 114.397 114.554 0.030 0.000 2.533 103 T HA -0.150 4.200 4.350 0.000 0.000 0.366 103 T C 1.014 175.717 174.700 0.004 0.000 1.055 103 T CA 0.474 62.581 62.100 0.011 0.000 1.043 103 T CB 0.457 69.322 68.868 -0.004 0.000 1.044 103 T HN 0.350 nan 8.240 nan 0.000 0.535 104 R N 0.079 120.578 120.500 -0.002 0.000 2.196 104 R HA 0.120 4.460 4.340 0.000 0.000 0.186 104 R C -0.815 175.474 176.300 -0.017 0.000 1.163 104 R CA 0.282 56.379 56.100 -0.005 0.000 1.146 104 R CB 0.891 31.192 30.300 0.003 0.000 1.113 104 R HN 0.634 nan 8.270 nan 0.000 0.513 105 D N -0.906 119.485 120.400 -0.015 0.000 2.956 105 D HA -0.023 4.617 4.640 0.000 0.000 0.172 105 D C -0.429 175.862 176.300 -0.014 0.000 1.072 105 D CA 0.708 54.696 54.000 -0.020 0.000 1.205 105 D CB -0.470 40.313 40.800 -0.029 0.000 0.555 105 D HN 0.431 nan 8.370 nan 0.000 0.529 106 A N 2.928 125.741 122.820 -0.010 0.000 2.168 106 A HA -0.040 4.280 4.320 0.000 0.000 0.215 106 A C 1.126 178.704 177.584 -0.009 0.000 1.152 106 A CA 0.610 52.643 52.037 -0.007 0.000 0.716 106 A CB 0.024 19.021 19.000 -0.005 0.000 0.794 106 A HN 0.412 nan 8.150 nan 0.000 0.465 107 R N 0.176 120.668 120.500 -0.013 0.000 2.488 107 R HA 0.234 4.574 4.340 0.000 0.000 0.317 107 R C -0.633 175.659 176.300 -0.013 0.000 0.941 107 R CA 0.703 56.794 56.100 -0.014 0.000 1.076 107 R CB -0.128 30.160 30.300 -0.019 0.000 0.917 107 R HN 0.344 nan 8.270 nan 0.000 0.407 108 V N -0.574 119.334 119.914 -0.010 0.000 2.969 108 V HA 0.263 4.383 4.120 0.000 0.000 0.304 108 V C 0.090 176.180 176.094 -0.007 0.000 1.192 108 V CA -1.386 60.909 62.300 -0.008 0.000 0.962 108 V CB 1.763 33.582 31.823 -0.006 0.000 1.045 108 V HN 0.350 nan 8.190 nan 0.000 0.428 109 V N 3.767 123.677 119.914 -0.007 0.000 2.678 109 V HA 0.006 4.126 4.120 0.000 0.000 0.304 109 V C 0.956 177.048 176.094 -0.004 0.000 1.086 109 V CA 1.053 63.350 62.300 -0.005 0.000 1.246 109 V CB -0.228 31.593 31.823 -0.004 0.000 0.861 109 V HN 1.214 nan 8.190 nan 0.000 0.491 110 E N 6.314 126.513 120.200 -0.002 0.000 2.319 110 E HA 0.352 4.702 4.350 0.000 0.000 0.268 110 E C 0.316 176.915 176.600 -0.001 0.000 1.050 110 E CA -1.007 55.392 56.400 -0.002 0.000 0.878 110 E CB 0.891 30.591 29.700 0.001 0.000 1.066 110 E HN 0.570 nan 8.360 nan 0.000 0.406 111 R N 2.114 122.610 120.500 -0.005 0.000 2.486 111 R HA -0.058 4.282 4.340 0.000 0.000 0.303 111 R C -0.138 176.161 176.300 -0.003 0.000 0.958 111 R CA -0.128 55.965 56.100 -0.010 0.000 1.077 111 R CB 0.539 30.826 30.300 -0.022 0.000 0.921 111 R HN 0.461 nan 8.270 nan 0.000 0.406 112 K N 4.933 125.333 120.400 -0.001 0.000 2.338 112 K HA 0.047 4.367 4.320 0.000 0.000 0.290 112 K C -0.867 175.739 176.600 0.010 0.000 1.069 112 K CA 0.029 56.323 56.287 0.013 0.000 0.941 112 K CB 0.518 33.029 32.500 0.017 0.000 1.023 112 K HN 0.401 nan 8.250 nan 0.000 0.477 113 K N 3.479 123.902 120.400 0.039 0.000 2.090 113 K HA 0.182 4.502 4.320 0.000 0.000 0.250 113 K C -0.157 176.558 176.600 0.191 0.000 1.004 113 K CA -0.421 55.917 56.287 0.085 0.000 0.919 113 K CB 0.314 32.908 32.500 0.157 0.000 1.045 113 K HN 0.487 nan 8.250 nan 0.000 0.471 114 Y N -1.510 118.770 120.300 -0.033 0.000 2.326 114 Y HA 0.367 4.917 4.550 0.000 0.000 0.333 114 Y C 1.137 177.001 175.900 -0.061 0.000 1.240 114 Y CA -0.769 57.304 58.100 -0.045 0.000 1.365 114 Y CB 0.457 38.895 38.460 -0.036 0.000 1.289 114 Y HN 0.729 nan 8.280 nan 0.000 0.548 115 G N 1.656 110.444 108.800 -0.019 0.000 2.147 115 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 115 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 115 G C -0.466 174.360 174.900 -0.124 0.000 1.005 115 G CA -0.095 44.915 45.100 -0.150 0.000 0.713 115 G HN 0.562 nan 8.290 nan 0.000 0.515 116 K N -1.589 118.749 120.400 -0.102 0.000 2.533 116 K HA 0.504 4.824 4.320 0.000 0.000 0.272 116 K C 0.172 176.688 176.600 -0.141 0.000 0.985 116 K CA -0.936 55.293 56.287 -0.097 0.000 0.876 116 K CB 0.928 33.429 32.500 0.002 0.000 1.452 116 K HN 0.059 nan 8.250 nan 0.000 0.439 117 H N 0.677 119.759 119.070 0.020 0.000 2.547 117 H HA 0.222 4.778 4.556 0.000 0.000 0.272 117 H C -0.158 175.181 175.328 0.018 0.000 0.971 117 H CA 0.770 56.829 56.048 0.018 0.000 1.245 117 H CB 0.860 30.629 29.762 0.013 0.000 1.440 117 H HN 0.316 nan 8.280 nan 0.000 0.540 118 K N -0.583 119.892 120.400 0.124 0.000 3.413 118 K HA 0.364 4.684 4.320 0.000 0.000 0.180 118 K C 0.202 176.832 176.600 0.051 0.000 1.038 118 K CA 0.494 56.827 56.287 0.076 0.000 0.864 118 K CB 1.572 34.113 32.500 0.068 0.000 0.739 118 K HN 0.125 nan 8.250 nan 0.000 0.477 119 A N 0.463 123.311 122.820 0.046 0.000 2.640 119 A HA -0.324 3.997 4.320 0.000 0.000 0.233 119 A C 1.487 179.092 177.584 0.036 0.000 0.621 119 A CA 1.953 54.012 52.037 0.037 0.000 1.214 119 A CB -0.913 18.102 19.000 0.026 0.000 1.351 119 A HN 0.445 nan 8.150 nan 0.000 0.694 120 R N -2.062 118.459 120.500 0.036 0.000 2.444 120 R HA 0.167 4.507 4.340 0.000 0.000 0.201 120 R C 0.999 177.321 176.300 0.037 0.000 0.861 120 R CA -0.014 56.104 56.100 0.030 0.000 1.034 120 R CB 0.180 30.494 30.300 0.024 0.000 1.347 120 R HN 0.384 nan 8.270 nan 0.000 0.659 121 R N 2.932 123.463 120.500 0.052 0.000 2.498 121 R HA 0.145 4.485 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 0.189 56.332 56.100 0.071 0.000 0.995 121 R CB -0.179 30.169 30.300 0.080 0.000 0.989 121 R HN 0.117 nan 8.270 nan 0.000 0.455 122 A N 7.292 130.153 122.820 0.067 0.000 2.425 122 A HA 0.350 4.670 4.320 0.000 0.000 0.242 122 A C -1.795 175.860 177.584 0.119 0.000 1.077 122 A CA -1.081 50.984 52.037 0.047 0.000 0.781 122 A CB -0.056 18.952 19.000 0.013 0.000 1.020 122 A HN 0.641 nan 8.150 nan 0.000 0.494 123 P HA 0.021 nan 4.420 nan 0.000 0.271 123 P C -0.637 176.749 177.300 0.144 0.000 1.244 123 P CA -0.220 62.988 63.100 0.179 0.000 0.793 123 P CB 0.400 32.098 31.700 -0.003 0.000 0.984 124 Q N 0.286 120.180 119.800 0.157 0.000 2.295 124 Q HA 0.114 4.454 4.340 0.000 0.000 0.259 124 Q C -0.641 175.461 176.000 0.170 0.000 0.976 124 Q CA -0.421 55.463 55.803 0.134 0.000 0.923 124 Q CB 0.044 28.840 28.738 0.097 0.000 1.185 124 Q HN 0.453 nan 8.270 nan 0.000 0.410 125 Y N 3.280 123.592 120.300 0.020 0.000 2.526 125 Y HA -0.055 4.495 4.550 0.000 0.000 0.330 125 Y C 0.373 176.278 175.900 0.007 0.000 1.156 125 Y CA -0.065 58.041 58.100 0.009 0.000 1.419 125 Y CB 0.876 39.339 38.460 0.005 0.000 1.250 125 Y HN 0.776 nan 8.280 nan 0.000 0.540 126 S N 4.076 120.021 115.700 0.407 0.000 2.432 126 S HA 0.027 4.497 4.470 0.000 0.000 0.203 126 S C 1.131 175.732 174.600 0.003 0.000 0.987 126 S CA 0.450 58.729 58.200 0.132 0.000 0.908 126 S CB 0.080 63.350 63.200 0.118 0.000 0.883 126 S HN 0.866 nan 8.310 nan 0.000 0.577 127 K N -0.064 120.409 120.400 0.121 0.000 3.695 127 K HA -0.207 4.113 4.320 0.000 0.000 0.416 127 K C 0.264 176.874 176.600 0.017 0.000 0.459 127 K CA 1.310 57.623 56.287 0.044 0.000 1.825 127 K CB -1.083 31.287 32.500 -0.218 0.000 0.891 127 K HN 0.402 nan 8.250 nan 0.000 0.469 128 R N 0.000 120.494 120.500 -0.009 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 -0.006 0.000 0.921 128 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535