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 3i9d_1_L 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 0.000 176.541 176.600 -0.099 0.000 1.382 2 E CA 0.000 56.331 56.400 -0.116 0.000 0.976 2 E CB 0.000 29.638 29.700 -0.104 0.000 0.812 3 Q N -0.496 119.203 119.800 -0.170 0.000 2.472 3 Q HA 0.515 4.855 4.340 0.000 0.000 0.281 3 Q C -1.707 174.167 176.000 -0.210 0.000 0.997 3 Q CA -0.942 54.814 55.803 -0.078 0.000 0.828 3 Q CB 1.241 29.942 28.738 -0.061 0.000 1.443 3 Q HN 0.036 nan 8.270 nan 0.000 0.390 4 Y N 0.283 120.644 120.300 0.102 0.000 2.468 4 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 4 Y C -1.100 174.953 175.900 0.255 0.000 1.021 4 Y CA -0.791 57.391 58.100 0.136 0.000 1.079 4 Y CB 2.089 40.612 38.460 0.106 0.000 1.226 4 Y HN 0.705 nan 8.280 nan 0.000 0.460 5 Y N 0.354 120.820 120.300 0.276 0.000 2.487 5 Y HA 0.794 5.344 4.550 -0.000 0.000 0.337 5 Y C -0.286 175.751 175.900 0.229 0.000 1.076 5 Y CA -1.032 57.247 58.100 0.298 0.000 1.115 5 Y CB 1.918 40.518 38.460 0.234 0.000 1.235 5 Y HN 0.681 nan 8.280 nan 0.000 0.468 6 G N 1.964 110.424 108.800 -0.566 0.000 2.739 6 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 6 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 6 G C -1.691 172.710 174.900 -0.831 0.000 1.478 6 G CA -0.780 43.982 45.100 -0.564 0.000 1.062 6 G HN 0.566 nan 8.290 nan 0.000 0.532 7 T N 1.297 115.456 114.554 -0.658 0.000 3.029 7 T HA 0.652 5.002 4.350 0.000 0.000 0.346 7 T C 0.428 175.047 174.700 -0.136 0.000 1.211 7 T CA -0.363 61.537 62.100 -0.333 0.000 1.009 7 T CB 1.325 70.099 68.868 -0.156 0.000 1.084 7 T HN 0.810 nan 8.240 nan 0.000 0.536 8 G N 2.254 110.998 108.800 -0.093 0.000 2.563 8 G HA2 0.825 4.785 3.960 0.000 0.000 0.302 8 G HA3 0.825 4.785 3.960 0.000 0.000 0.302 8 G C -0.960 173.930 174.900 -0.017 0.000 1.301 8 G CA -0.973 44.099 45.100 -0.046 0.000 0.965 8 G HN 0.674 nan 8.290 nan 0.000 0.480 9 R N 0.375 120.873 120.500 -0.003 0.000 2.741 9 R HA 0.709 5.049 4.340 0.000 0.000 0.276 9 R C -2.007 174.298 176.300 0.009 0.000 1.028 9 R CA -1.010 55.094 56.100 0.007 0.000 0.865 9 R CB 1.731 32.038 30.300 0.012 0.000 1.268 9 R HN 0.721 nan 8.270 nan 0.000 0.475 10 R N 1.656 122.162 120.500 0.010 0.000 2.633 10 R HA 0.151 4.491 4.340 0.000 0.000 0.256 10 R C -1.496 174.808 176.300 0.007 0.000 1.131 10 R CA -0.344 55.761 56.100 0.009 0.000 0.994 10 R CB 1.053 31.358 30.300 0.009 0.000 1.261 10 R HN 0.856 nan 8.270 nan 0.000 0.446 11 K N 4.175 124.579 120.400 0.006 0.000 4.868 11 K HA -0.255 4.065 4.320 0.000 0.000 0.324 11 K C -0.320 176.284 176.600 0.007 0.000 0.971 11 K CA 1.543 57.833 56.287 0.004 0.000 1.034 11 K CB -0.405 32.095 32.500 -0.000 0.000 1.672 11 K HN 0.986 nan 8.250 nan 0.000 0.426 12 E N -2.343 117.862 120.200 0.009 0.000 3.692 12 E HA -0.304 4.046 4.350 0.000 0.000 0.269 12 E C 0.394 177.004 176.600 0.017 0.000 1.242 12 E CA 1.911 58.318 56.400 0.013 0.000 1.945 12 E CB -2.057 27.651 29.700 0.012 0.000 1.746 12 E HN 1.092 nan 8.360 nan 0.000 0.362 13 A N 2.613 125.445 122.820 0.021 0.000 2.639 13 A HA 0.258 4.578 4.320 0.000 0.000 0.229 13 A C 0.470 178.070 177.584 0.026 0.000 1.062 13 A CA 1.161 53.215 52.037 0.029 0.000 0.761 13 A CB 0.196 19.219 19.000 0.038 0.000 0.988 13 A HN 0.373 nan 8.150 nan 0.000 0.510 14 V N 0.354 120.285 119.914 0.027 0.000 3.012 14 V HA 0.774 4.894 4.120 0.000 0.000 0.307 14 V C 0.163 176.266 176.094 0.015 0.000 1.166 14 V CA -0.043 62.270 62.300 0.022 0.000 0.974 14 V CB 1.848 33.686 31.823 0.025 0.000 1.040 14 V HN 1.713 nan 8.190 nan 0.000 0.428 15 A N 3.314 126.136 122.820 0.004 0.000 2.515 15 A HA 0.917 5.237 4.320 0.000 0.000 0.296 15 A C -0.859 176.698 177.584 -0.045 0.000 1.094 15 A CA -0.877 51.142 52.037 -0.029 0.000 0.718 15 A CB 1.865 20.856 19.000 -0.015 0.000 1.307 15 A HN 0.792 nan 8.150 nan 0.000 0.408 16 R N 0.226 120.648 120.500 -0.130 0.000 2.474 16 R HA 0.596 4.936 4.340 0.000 0.000 0.295 16 R C -1.325 174.815 176.300 -0.266 0.000 0.980 16 R CA -0.663 55.361 56.100 -0.126 0.000 0.934 16 R CB 1.898 31.955 30.300 -0.405 0.000 1.101 16 R HN 0.367 nan 8.270 nan 0.000 0.469 17 V N 4.628 124.518 119.914 -0.042 0.000 2.334 17 V HA 0.342 4.462 4.120 0.000 0.000 0.281 17 V C -0.622 175.726 176.094 0.424 0.000 1.016 17 V CA -0.367 61.951 62.300 0.030 0.000 0.832 17 V CB 0.645 32.470 31.823 0.003 0.000 0.999 17 V HN 0.663 nan 8.190 nan 0.000 0.439 18 F N 5.826 125.895 119.950 0.198 0.000 2.359 18 F HA 0.513 5.040 4.527 0.000 0.000 0.369 18 F C 0.021 175.936 175.800 0.193 0.000 1.084 18 F CA -0.768 57.365 58.000 0.222 0.000 1.096 18 F CB 1.226 40.372 39.000 0.244 0.000 1.335 18 F HN 0.233 nan 8.300 nan 0.000 0.457 19 L N 4.368 125.823 121.223 0.387 0.000 2.325 19 L HA 0.641 4.981 4.340 0.000 0.000 0.279 19 L C -0.263 176.851 176.870 0.407 0.000 1.054 19 L CA -0.623 54.428 54.840 0.351 0.000 0.804 19 L CB 1.629 43.819 42.059 0.218 0.000 1.200 19 L HN 0.570 nan 8.230 nan 0.000 0.436 20 R N 2.779 123.514 120.500 0.391 0.000 2.523 20 R HA 0.286 4.626 4.340 0.000 0.000 0.278 20 R C -2.696 173.639 176.300 0.059 0.000 1.150 20 R CA -1.871 54.353 56.100 0.207 0.000 0.987 20 R CB 1.885 32.246 30.300 0.102 0.000 1.232 20 R HN 0.285 nan 8.270 nan 0.000 0.424 21 P HA -0.088 nan 4.420 nan 0.000 0.260 21 P C -0.199 177.016 177.300 -0.141 0.000 1.147 21 P CA 0.920 63.794 63.100 -0.378 0.000 0.758 21 P CB 0.519 31.998 31.700 -0.369 0.000 0.744 22 G N 2.099 110.842 108.800 -0.094 0.000 2.342 22 G HA2 0.068 4.028 3.960 0.000 0.000 0.297 22 G HA3 0.068 4.028 3.960 0.000 0.000 0.297 22 G C 0.360 175.263 174.900 0.006 0.000 1.313 22 G CA -0.523 44.562 45.100 -0.025 0.000 0.830 22 G HN 0.405 nan 8.290 nan 0.000 0.506 23 N N -0.476 118.231 118.700 0.012 0.000 2.009 23 N HA -0.182 4.558 4.740 0.000 0.000 0.166 23 N C 1.642 177.170 175.510 0.029 0.000 0.837 23 N CA 2.684 55.745 53.050 0.019 0.000 0.866 23 N CB -0.115 38.388 38.487 0.026 0.000 0.972 23 N HN 1.339 nan 8.380 nan 0.000 0.987 24 G N -0.184 108.644 108.800 0.047 0.000 4.142 24 G HA2 -0.071 3.889 3.960 0.000 0.000 0.200 24 G HA3 -0.071 3.889 3.960 0.000 0.000 0.200 24 G C -0.495 174.447 174.900 0.070 0.000 0.811 24 G CA 0.001 45.137 45.100 0.060 0.000 0.855 24 G HN 0.490 nan 8.290 nan 0.000 0.455 25 K N 0.847 121.288 120.400 0.068 0.000 2.397 25 K HA 0.505 4.825 4.320 0.000 0.000 0.265 25 K C -0.530 176.109 176.600 0.066 0.000 0.982 25 K CA 0.003 56.340 56.287 0.083 0.000 0.931 25 K CB 1.359 33.901 32.500 0.071 0.000 0.943 25 K HN 0.070 nan 8.250 nan 0.000 0.501 26 V N 1.158 121.114 119.914 0.071 0.000 2.925 26 V HA 0.293 4.413 4.120 0.000 0.000 0.311 26 V C -0.862 175.264 176.094 0.053 0.000 1.104 26 V CA -0.993 61.305 62.300 -0.003 0.000 0.954 26 V CB 2.459 34.126 31.823 -0.262 0.000 1.022 26 V HN 0.963 nan 8.190 nan 0.000 0.427 27 T N 2.824 117.419 114.554 0.068 0.000 2.809 27 T HA 0.527 4.877 4.350 0.000 0.000 0.296 27 T C -0.512 174.204 174.700 0.027 0.000 1.015 27 T CA -0.317 61.851 62.100 0.113 0.000 0.954 27 T CB 1.205 70.224 68.868 0.252 0.000 0.950 27 T HN 0.355 nan 8.240 nan 0.000 0.450 28 V N 4.539 124.420 119.914 -0.055 0.000 2.347 28 V HA 0.300 4.420 4.120 0.000 0.000 0.280 28 V C 0.365 176.281 176.094 -0.295 0.000 1.021 28 V CA -1.024 61.176 62.300 -0.167 0.000 0.847 28 V CB 0.728 32.502 31.823 -0.082 0.000 0.990 28 V HN 0.963 nan 8.190 nan 0.000 0.444 29 N N 5.103 123.589 118.700 -0.356 0.000 2.691 29 N HA -0.217 4.523 4.740 0.000 0.000 0.277 29 N C 1.103 176.452 175.510 -0.267 0.000 1.029 29 N CA 1.587 54.427 53.050 -0.351 0.000 0.798 29 N CB -0.701 37.540 38.487 -0.410 0.000 0.922 29 N HN 1.302 nan 8.380 nan 0.000 0.562 30 G N -0.039 108.703 108.800 -0.098 0.000 5.206 30 G HA2 -0.429 3.531 3.960 0.000 0.000 0.328 30 G HA3 -0.429 3.531 3.960 0.000 0.000 0.328 30 G C 0.072 174.944 174.900 -0.046 0.000 1.382 30 G CA 0.522 45.607 45.100 -0.026 0.000 0.994 30 G HN 0.644 nan 8.290 nan 0.000 0.800 31 Q N 1.597 121.326 119.800 -0.118 0.000 2.410 31 Q HA 0.142 4.482 4.340 0.000 0.000 0.329 31 Q C 0.035 176.021 176.000 -0.022 0.000 1.211 31 Q CA 0.679 56.439 55.803 -0.071 0.000 1.015 31 Q CB 0.225 28.908 28.738 -0.093 0.000 1.276 31 Q HN 0.568 nan 8.270 nan 0.000 0.436 32 D N 0.323 120.736 120.400 0.023 0.000 2.389 32 D HA -0.056 4.584 4.640 0.000 0.000 0.247 32 D C 0.470 176.817 176.300 0.078 0.000 1.128 32 D CA -0.049 53.987 54.000 0.059 0.000 0.884 32 D CB 0.535 41.366 40.800 0.052 0.000 1.194 32 D HN 0.417 nan 8.370 nan 0.000 0.441 33 F N 4.543 124.442 119.950 -0.084 0.000 2.085 33 F HA -0.283 4.244 4.527 0.000 0.000 0.299 33 F C 1.506 177.226 175.800 -0.134 0.000 1.096 33 F CA 1.739 59.639 58.000 -0.167 0.000 1.227 33 F CB -0.453 38.506 39.000 -0.068 0.000 0.983 33 F HN 0.403 nan 8.300 nan 0.000 0.482 34 N N -0.088 118.550 118.700 -0.104 0.000 2.515 34 N HA -0.069 4.671 4.740 0.000 0.000 0.185 34 N C 1.639 177.107 175.510 -0.070 0.000 1.109 34 N CA 0.848 53.801 53.050 -0.163 0.000 0.903 34 N CB -0.205 38.243 38.487 -0.064 0.000 0.969 34 N HN 0.591 nan 8.380 nan 0.000 0.450 35 E N -1.344 118.841 120.200 -0.024 0.000 2.413 35 E HA -0.027 4.323 4.350 0.000 0.000 0.203 35 E C 0.660 177.303 176.600 0.071 0.000 0.957 35 E CA -0.019 56.394 56.400 0.022 0.000 0.950 35 E CB 0.136 29.857 29.700 0.036 0.000 0.957 35 E HN 0.299 nan 8.360 nan 0.000 0.497 36 Y N -0.359 119.855 120.300 -0.143 0.000 2.544 36 Y HA 0.121 4.671 4.550 -0.000 0.000 0.286 36 Y C 0.398 176.337 175.900 0.065 0.000 1.141 36 Y CA 0.698 58.714 58.100 -0.140 0.000 1.299 36 Y CB 0.187 38.456 38.460 -0.319 0.000 1.030 36 Y HN -0.019 nan 8.280 nan 0.000 0.543 37 F N 0.474 120.337 119.950 -0.145 0.000 2.805 37 F HA 0.205 4.732 4.527 -0.000 0.000 0.317 37 F C 0.619 176.306 175.800 -0.188 0.000 1.146 37 F CA -0.627 57.222 58.000 -0.253 0.000 1.265 37 F CB 0.121 38.924 39.000 -0.328 0.000 0.992 37 F HN -0.153 nan 8.300 nan 0.000 0.511 38 Q N 1.269 121.098 119.800 0.048 0.000 2.263 38 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 38 Q C 0.971 176.964 176.000 -0.011 0.000 1.104 38 Q CA 1.132 56.938 55.803 0.005 0.000 0.909 38 Q CB 0.592 29.335 28.738 0.009 0.000 1.214 38 Q HN 0.684 nan 8.270 nan 0.000 0.400 39 G N 3.605 112.388 108.800 -0.029 0.000 2.231 39 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 39 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 39 G C -0.133 174.730 174.900 -0.063 0.000 0.996 39 G CA -0.247 44.829 45.100 -0.040 0.000 0.645 39 G HN 0.561 nan 8.290 nan 0.000 0.498 40 L N 2.342 123.511 121.223 -0.090 0.000 2.264 40 L HA 0.426 4.766 4.340 0.000 0.000 0.287 40 L C 1.203 178.000 176.870 -0.122 0.000 1.039 40 L CA -0.860 53.902 54.840 -0.130 0.000 0.829 40 L CB 1.787 43.713 42.059 -0.221 0.000 1.211 40 L HN -0.053 nan 8.230 nan 0.000 0.427 41 V N 3.596 123.456 119.914 -0.090 0.000 3.394 41 V HA -0.007 4.113 4.120 0.000 0.000 0.340 41 V C 1.409 177.456 176.094 -0.079 0.000 1.174 41 V CA 0.817 63.073 62.300 -0.072 0.000 1.368 41 V CB -1.142 30.651 31.823 -0.051 0.000 1.111 41 V HN 0.790 nan 8.190 nan 0.000 0.420 42 R N -0.199 120.231 120.500 -0.116 0.000 2.635 42 R HA 0.283 4.623 4.340 0.000 0.000 0.241 42 R C 2.111 178.323 176.300 -0.147 0.000 0.941 42 R CA 0.829 56.858 56.100 -0.117 0.000 1.014 42 R CB 0.082 30.303 30.300 -0.131 0.000 1.517 42 R HN 0.394 nan 8.270 nan 0.000 0.594 43 A N 1.170 123.858 122.820 -0.220 0.000 1.859 43 A HA -0.192 4.128 4.320 0.000 0.000 0.217 43 A C 1.914 179.485 177.584 -0.022 0.000 1.198 43 A CA 2.110 53.997 52.037 -0.251 0.000 0.629 43 A CB -1.138 17.690 19.000 -0.286 0.000 0.830 43 A HN 0.296 nan 8.150 nan 0.000 0.446 44 V N -2.707 117.194 119.914 -0.022 0.000 3.244 44 V HA 0.050 4.170 4.120 0.000 0.000 0.273 44 V C 1.863 177.996 176.094 0.065 0.000 1.180 44 V CA 1.755 64.091 62.300 0.059 0.000 1.182 44 V CB -1.510 30.325 31.823 0.019 0.000 0.796 44 V HN 0.679 nan 8.190 nan 0.000 0.543 45 A N -0.663 122.172 122.820 0.025 0.000 2.278 45 A HA 0.728 5.048 4.320 0.000 0.000 0.212 45 A C 2.073 179.652 177.584 -0.009 0.000 1.213 45 A CA 0.731 52.769 52.037 0.002 0.000 0.840 45 A CB -0.313 18.678 19.000 -0.014 0.000 0.866 45 A HN 0.971 nan 8.150 nan 0.000 0.489 46 A N -0.921 121.933 122.820 0.057 0.000 2.169 46 A HA 0.367 4.687 4.320 0.000 0.000 0.210 46 A C 0.947 178.515 177.584 -0.027 0.000 1.168 46 A CA 0.289 52.349 52.037 0.038 0.000 0.813 46 A CB 0.099 19.202 19.000 0.173 0.000 0.861 46 A HN 0.304 nan 8.150 nan 0.000 0.481 47 L N 0.824 122.055 121.223 0.012 0.000 2.851 47 L HA 0.192 4.532 4.340 0.000 0.000 0.237 47 L C 0.895 177.694 176.870 -0.119 0.000 1.257 47 L CA 0.385 55.203 54.840 -0.037 0.000 1.061 47 L CB -1.023 41.071 42.059 0.059 0.000 1.372 47 L HN 0.282 nan 8.230 nan 0.000 0.493 48 E N 1.208 121.259 120.200 -0.247 0.000 2.072 48 E HA -0.061 4.289 4.350 0.000 0.000 0.190 48 E C -0.616 175.702 176.600 -0.470 0.000 0.982 48 E CA 0.822 56.994 56.400 -0.380 0.000 0.803 48 E CB -1.048 28.263 29.700 -0.648 0.000 0.755 48 E HN 0.397 nan 8.360 nan 0.000 0.453 49 P HA 0.011 nan 4.420 nan 0.000 0.252 49 P C 1.016 178.208 177.300 -0.180 0.000 1.265 49 P CA 0.643 63.532 63.100 -0.351 0.000 0.775 49 P CB -0.033 31.479 31.700 -0.313 0.000 1.128 50 L N -0.618 120.520 121.223 -0.142 0.000 2.356 50 L HA 0.150 4.490 4.340 0.000 0.000 0.193 50 L C 2.831 179.676 176.870 -0.041 0.000 1.087 50 L CA 0.453 55.251 54.840 -0.070 0.000 0.817 50 L CB -0.581 41.456 42.059 -0.038 0.000 1.035 50 L HN -0.137 nan 8.230 nan 0.000 0.482 51 R N 0.937 121.417 120.500 -0.033 0.000 2.096 51 R HA -0.068 4.272 4.340 0.000 0.000 0.235 51 R C 2.339 178.632 176.300 -0.011 0.000 1.127 51 R CA 1.230 57.325 56.100 -0.009 0.000 0.968 51 R CB -0.648 29.654 30.300 0.003 0.000 0.861 51 R HN 0.306 nan 8.270 nan 0.000 0.440 52 A N 0.845 123.661 122.820 -0.008 0.000 1.986 52 A HA -0.128 4.192 4.320 0.000 0.000 0.220 52 A C 2.163 179.703 177.584 -0.073 0.000 1.171 52 A CA 1.666 53.711 52.037 0.014 0.000 0.640 52 A CB -0.280 18.794 19.000 0.123 0.000 0.811 52 A HN 0.226 nan 8.150 nan 0.000 0.451 53 V N -0.620 119.207 119.914 -0.145 0.000 3.578 53 V HA 0.115 4.235 4.120 0.000 0.000 0.290 53 V C -0.254 175.754 176.094 -0.143 0.000 1.376 53 V CA 0.749 62.871 62.300 -0.297 0.000 1.083 53 V CB -0.700 30.740 31.823 -0.639 0.000 0.911 53 V HN 0.642 nan 8.190 nan 0.000 0.433 54 D N 0.641 121.020 120.400 -0.035 0.000 2.907 54 D HA -0.178 4.462 4.640 0.000 0.000 0.226 54 D C 0.605 177.009 176.300 0.174 0.000 1.141 54 D CA 0.890 54.922 54.000 0.054 0.000 0.779 54 D CB -1.135 39.702 40.800 0.063 0.000 1.095 54 D HN 0.618 nan 8.370 nan 0.000 0.430 55 A N 0.685 123.605 122.820 0.166 0.000 3.258 55 A HA 0.354 4.674 4.320 0.000 0.000 0.275 55 A C 1.594 179.277 177.584 0.164 0.000 1.452 55 A CA -0.335 51.921 52.037 0.365 0.000 1.120 55 A CB -0.099 19.071 19.000 0.283 0.000 1.107 55 A HN 0.392 nan 8.150 nan 0.000 0.651 56 L N 0.310 121.533 121.223 -0.000 0.000 1.988 56 L HA -0.219 4.121 4.340 0.000 0.000 0.240 56 L C 1.739 178.559 176.870 -0.084 0.000 1.096 56 L CA 2.236 57.024 54.840 -0.087 0.000 0.827 56 L CB -0.127 41.834 42.059 -0.164 0.000 0.916 56 L HN 0.528 nan 8.230 nan 0.000 0.440 57 G N -2.983 105.682 108.800 -0.224 0.000 4.637 57 G HA2 0.150 4.110 3.960 0.000 0.000 0.294 57 G HA3 0.150 4.110 3.960 0.000 0.000 0.294 57 G C 0.404 175.252 174.900 -0.086 0.000 1.215 57 G CA -0.360 44.685 45.100 -0.091 0.000 0.943 57 G HN 0.487 nan 8.290 nan 0.000 0.572 58 H N -0.108 119.061 119.070 0.164 0.000 2.544 58 H HA 0.245 4.801 4.556 0.000 0.000 0.269 58 H C -0.132 175.085 175.328 -0.184 0.000 0.970 58 H CA 0.337 56.410 56.048 0.042 0.000 1.219 58 H CB 0.486 30.345 29.762 0.161 0.000 1.421 58 H HN 0.360 nan 8.280 nan 0.000 0.555 59 F N -0.103 119.929 119.950 0.137 0.000 2.611 59 F HA 0.352 4.879 4.527 -0.000 0.000 0.324 59 F C 0.419 176.252 175.800 0.055 0.000 1.061 59 F CA -1.040 57.016 58.000 0.093 0.000 0.954 59 F CB 1.696 40.757 39.000 0.101 0.000 1.301 59 F HN -0.218 nan 8.300 nan 0.000 0.482 60 D N -0.279 120.272 120.400 0.251 0.000 2.689 60 D HA 0.844 5.484 4.640 0.000 0.000 0.255 60 D C -1.291 175.114 176.300 0.176 0.000 1.113 60 D CA -0.363 53.728 54.000 0.151 0.000 1.115 60 D CB 2.250 43.108 40.800 0.096 0.000 1.334 60 D HN 0.658 nan 8.370 nan 0.000 0.621 61 A N 0.115 123.013 122.820 0.131 0.000 2.583 61 A HA 0.390 4.710 4.320 0.000 0.000 0.298 61 A C -2.073 175.630 177.584 0.198 0.000 1.055 61 A CA -0.623 51.508 52.037 0.158 0.000 0.714 61 A CB 0.838 19.880 19.000 0.069 0.000 1.277 61 A HN 0.371 nan 8.150 nan 0.000 0.406 62 Y N 1.173 121.523 120.300 0.083 0.000 2.361 62 Y HA 0.769 5.319 4.550 -0.000 0.000 0.332 62 Y C -0.938 174.891 175.900 -0.118 0.000 1.101 62 Y CA -1.358 56.761 58.100 0.031 0.000 1.137 62 Y CB 1.341 39.910 38.460 0.183 0.000 1.207 62 Y HN 0.530 nan 8.280 nan 0.000 0.463 63 I N 3.732 124.041 120.570 -0.435 0.000 2.478 63 I HA 0.258 4.428 4.170 0.000 0.000 0.287 63 I C -0.586 175.210 176.117 -0.536 0.000 1.042 63 I CA -0.328 60.707 61.300 -0.441 0.000 1.067 63 I CB 2.212 40.073 38.000 -0.231 0.000 1.233 63 I HN 0.545 nan 8.210 nan 0.000 0.431 64 T N 5.470 119.738 114.554 -0.476 0.000 3.029 64 T HA 0.390 4.740 4.350 0.000 0.000 0.346 64 T C -0.271 174.323 174.700 -0.177 0.000 1.211 64 T CA -0.323 61.567 62.100 -0.350 0.000 1.009 64 T CB 0.523 69.198 68.868 -0.322 0.000 1.084 64 T HN 0.214 nan 8.240 nan 0.000 0.536 65 V N 4.986 124.834 119.914 -0.110 0.000 2.439 65 V HA 0.609 4.729 4.120 0.000 0.000 0.282 65 V C -0.125 175.980 176.094 0.019 0.000 1.039 65 V CA -0.428 61.877 62.300 0.007 0.000 0.913 65 V CB 1.131 33.043 31.823 0.148 0.000 0.983 65 V HN 0.716 nan 8.190 nan 0.000 0.460 66 R N 3.483 124.001 120.500 0.030 0.000 2.740 66 R HA 0.682 5.022 4.340 0.000 0.000 0.273 66 R C 0.128 176.453 176.300 0.040 0.000 0.998 66 R CA -0.106 56.012 56.100 0.031 0.000 0.900 66 R CB 2.029 32.333 30.300 0.007 0.000 1.223 66 R HN 1.096 nan 8.270 nan 0.000 0.466 67 G N 0.669 109.493 108.800 0.041 0.000 2.697 67 G HA2 0.067 4.027 3.960 0.000 0.000 0.240 67 G HA3 0.067 4.027 3.960 0.000 0.000 0.240 67 G C 0.445 175.368 174.900 0.040 0.000 1.346 67 G CA -0.040 45.081 45.100 0.035 0.000 0.887 67 G HN 1.217 nan 8.290 nan 0.000 0.569 68 G N -1.312 107.505 108.800 0.028 0.000 2.581 68 G HA2 0.414 4.374 3.960 0.000 0.000 0.289 68 G HA3 0.414 4.374 3.960 0.000 0.000 0.289 68 G C 1.146 176.061 174.900 0.025 0.000 1.303 68 G CA 1.259 46.373 45.100 0.022 0.000 0.931 68 G HN 2.629 nan 8.290 nan 0.000 0.555 69 G N -2.373 106.435 108.800 0.013 0.000 2.685 69 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 69 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 69 G C 0.623 175.517 174.900 -0.010 0.000 1.277 69 G CA 0.587 45.689 45.100 0.005 0.000 0.986 69 G HN 0.872 nan 8.290 nan 0.000 0.487 70 K N -0.111 120.267 120.400 -0.037 0.000 2.207 70 K HA -0.179 4.141 4.320 0.000 0.000 0.208 70 K C 2.436 178.933 176.600 -0.171 0.000 1.046 70 K CA 2.467 58.692 56.287 -0.104 0.000 0.929 70 K CB -0.256 32.156 32.500 -0.147 0.000 0.720 70 K HN 0.372 nan 8.250 nan 0.000 0.463 71 S N -1.615 114.006 115.700 -0.132 0.000 2.355 71 S HA 0.045 4.515 4.470 0.000 0.000 0.216 71 S C 2.070 176.620 174.600 -0.082 0.000 1.037 71 S CA 0.857 58.972 58.200 -0.142 0.000 0.955 71 S CB -0.721 62.413 63.200 -0.110 0.000 0.877 71 S HN 0.458 nan 8.310 nan 0.000 0.488 72 G N 1.185 109.959 108.800 -0.042 0.000 2.550 72 G HA2 -0.293 3.667 3.960 0.000 0.000 0.222 72 G HA3 -0.293 3.667 3.960 0.000 0.000 0.222 72 G C 1.436 176.337 174.900 0.002 0.000 1.113 72 G CA 1.188 46.279 45.100 -0.015 0.000 0.748 72 G HN 0.639 nan 8.290 nan 0.000 0.585 73 Q N -0.247 119.562 119.800 0.015 0.000 1.993 73 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 73 Q C 2.714 178.758 176.000 0.074 0.000 0.984 73 Q CA 1.268 57.115 55.803 0.072 0.000 0.837 73 Q CB -0.247 28.580 28.738 0.147 0.000 0.902 73 Q HN 0.555 nan 8.270 nan 0.000 0.423 74 I N 1.195 121.760 120.570 -0.007 0.000 2.194 74 I HA -0.299 3.871 4.170 0.000 0.000 0.246 74 I C 1.720 177.837 176.117 0.001 0.000 1.093 74 I CA 1.172 62.453 61.300 -0.032 0.000 1.355 74 I CB -0.395 37.445 38.000 -0.267 0.000 1.046 74 I HN 0.221 nan 8.210 nan 0.000 0.413 75 D N 0.761 121.149 120.400 -0.020 0.000 2.234 75 D HA -0.036 4.604 4.640 0.000 0.000 0.205 75 D C 2.231 178.534 176.300 0.005 0.000 0.962 75 D CA 1.198 55.194 54.000 -0.007 0.000 0.855 75 D CB 0.209 41.004 40.800 -0.008 0.000 0.951 75 D HN 0.338 nan 8.370 nan 0.000 0.500 76 A N 1.311 124.138 122.820 0.012 0.000 1.841 76 A HA -0.137 4.183 4.320 0.000 0.000 0.214 76 A C 2.316 179.902 177.584 0.002 0.000 1.195 76 A CA 0.778 52.822 52.037 0.011 0.000 0.611 76 A CB -0.763 18.250 19.000 0.021 0.000 0.835 76 A HN 0.118 nan 8.150 nan 0.000 0.443 77 I N -0.007 120.574 120.570 0.020 0.000 2.087 77 I HA -0.372 3.798 4.170 0.000 0.000 0.240 77 I C 2.547 178.645 176.117 -0.032 0.000 1.054 77 I CA 2.189 63.489 61.300 0.002 0.000 1.311 77 I CB -0.356 37.678 38.000 0.056 0.000 1.024 77 I HN 0.440 nan 8.210 nan 0.000 0.402 78 K N 0.678 121.061 120.400 -0.028 0.000 2.304 78 K HA -0.241 4.079 4.320 0.000 0.000 0.204 78 K C 2.045 178.596 176.600 -0.081 0.000 1.044 78 K CA 1.376 57.615 56.287 -0.081 0.000 0.932 78 K CB -0.021 32.433 32.500 -0.076 0.000 0.735 78 K HN 0.307 nan 8.250 nan 0.000 0.468 79 L N -0.064 121.136 121.223 -0.038 0.000 2.253 79 L HA 0.087 4.427 4.340 0.000 0.000 0.205 79 L C 2.134 178.977 176.870 -0.046 0.000 1.078 79 L CA 1.736 56.565 54.840 -0.019 0.000 0.805 79 L CB -1.164 40.895 42.059 -0.001 0.000 0.963 79 L HN 0.327 nan 8.230 nan 0.000 0.459 80 G N 0.819 109.579 108.800 -0.066 0.000 2.414 80 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 80 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 80 G C 1.481 176.323 174.900 -0.097 0.000 1.188 80 G CA 0.622 45.660 45.100 -0.104 0.000 0.783 80 G HN 0.293 nan 8.290 nan 0.000 0.537 81 I N 2.064 122.581 120.570 -0.088 0.000 2.479 81 I HA -0.218 3.952 4.170 0.000 0.000 0.258 81 I C 2.972 179.033 176.117 -0.093 0.000 1.165 81 I CA 1.190 62.433 61.300 -0.094 0.000 1.422 81 I CB -1.201 36.730 38.000 -0.115 0.000 1.087 81 I HN 0.275 nan 8.210 nan 0.000 0.441 82 A N 1.819 124.594 122.820 -0.076 0.000 1.861 82 A HA -0.128 4.192 4.320 0.000 0.000 0.212 82 A C 2.397 179.968 177.584 -0.021 0.000 1.199 82 A CA 0.804 52.818 52.037 -0.038 0.000 0.613 82 A CB -0.391 18.611 19.000 0.004 0.000 0.846 82 A HN 0.438 nan 8.150 nan 0.000 0.446 83 R N -0.050 120.427 120.500 -0.038 0.000 2.189 83 R HA 0.166 4.506 4.340 0.000 0.000 0.218 83 R C 2.156 178.433 176.300 -0.038 0.000 1.074 83 R CA 1.017 57.095 56.100 -0.037 0.000 0.991 83 R CB -0.539 29.722 30.300 -0.065 0.000 0.883 83 R HN 0.369 nan 8.270 nan 0.000 0.457 84 A N 3.154 125.941 122.820 -0.056 0.000 1.828 84 A HA -0.129 4.191 4.320 0.000 0.000 0.215 84 A C 2.108 179.671 177.584 -0.035 0.000 1.203 84 A CA 1.430 53.464 52.037 -0.006 0.000 0.614 84 A CB -0.525 18.477 19.000 0.003 0.000 0.844 84 A HN 0.361 nan 8.150 nan 0.000 0.445 85 L N -1.248 119.916 121.223 -0.098 0.000 2.650 85 L HA 0.246 4.586 4.340 0.000 0.000 0.235 85 L C 1.469 178.320 176.870 -0.032 0.000 1.149 85 L CA 0.978 55.732 54.840 -0.144 0.000 0.887 85 L CB -0.394 41.565 42.059 -0.166 0.000 1.021 85 L HN 0.068 nan 8.230 nan 0.000 0.441 86 V N -0.886 119.018 119.914 -0.016 0.000 2.992 86 V HA -0.061 4.059 4.120 0.000 0.000 0.250 86 V C 2.403 178.468 176.094 -0.048 0.000 1.090 86 V CA 1.351 63.663 62.300 0.021 0.000 1.101 86 V CB 0.447 32.292 31.823 0.036 0.000 0.743 86 V HN 0.763 nan 8.190 nan 0.000 0.468 87 Q N 0.055 119.837 119.800 -0.031 0.000 1.990 87 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 87 Q C 1.065 177.049 176.000 -0.028 0.000 0.980 87 Q CA 1.556 57.395 55.803 0.060 0.000 0.832 87 Q CB -0.318 28.570 28.738 0.249 0.000 0.897 87 Q HN 0.768 nan 8.270 nan 0.000 0.427 88 Y N 2.909 122.818 120.300 -0.653 0.000 2.733 88 Y HA -0.066 4.484 4.550 -0.000 0.000 0.359 88 Y C -1.005 174.568 175.900 -0.546 0.000 1.242 88 Y CA -0.395 57.129 58.100 -0.960 0.000 1.715 88 Y CB -0.530 36.962 38.460 -1.613 0.000 1.365 88 Y HN 0.324 nan 8.280 nan 0.000 0.488 89 N N 5.357 123.777 118.700 -0.467 0.000 2.728 89 N HA -0.117 4.623 4.740 0.000 0.000 0.271 89 N C -2.482 172.740 175.510 -0.481 0.000 1.212 89 N CA 0.444 53.099 53.050 -0.658 0.000 0.646 89 N CB -0.875 36.797 38.487 -1.360 0.000 0.976 89 N HN 0.496 nan 8.380 nan 0.000 0.544 90 P HA -0.155 nan 4.420 nan 0.000 0.231 90 P C 0.814 178.065 177.300 -0.082 0.000 1.158 90 P CA 1.143 64.177 63.100 -0.109 0.000 0.763 90 P CB 0.202 31.871 31.700 -0.051 0.000 0.805 91 D N -1.184 119.135 120.400 -0.135 0.000 2.347 91 D HA -0.182 4.458 4.640 0.000 0.000 0.215 91 D C 1.008 177.379 176.300 0.118 0.000 0.976 91 D CA 0.076 54.058 54.000 -0.029 0.000 0.884 91 D CB -1.124 39.650 40.800 -0.044 0.000 0.915 91 D HN 0.318 nan 8.370 nan 0.000 0.526 92 Y N 0.596 120.848 120.300 -0.080 0.000 2.922 92 Y HA 0.084 4.634 4.550 0.000 0.000 0.379 92 Y C 1.826 177.703 175.900 -0.038 0.000 1.057 92 Y CA -0.620 57.439 58.100 -0.068 0.000 1.687 92 Y CB 0.045 38.445 38.460 -0.100 0.000 1.707 92 Y HN -0.126 nan 8.280 nan 0.000 0.462 93 R N 0.951 121.521 120.500 0.117 0.000 2.282 93 R HA 0.217 4.557 4.340 0.000 0.000 0.195 93 R C 0.682 177.003 176.300 0.035 0.000 0.909 93 R CA 0.384 56.519 56.100 0.059 0.000 1.039 93 R CB 0.380 30.701 30.300 0.036 0.000 1.015 93 R HN 0.157 nan 8.270 nan 0.000 0.513 94 A N 1.310 124.154 122.820 0.040 0.000 3.173 94 A HA 0.454 4.774 4.320 0.000 0.000 0.304 94 A C -0.406 177.175 177.584 -0.005 0.000 1.318 94 A CA -0.301 51.744 52.037 0.013 0.000 1.069 94 A CB -0.202 18.807 19.000 0.016 0.000 1.147 94 A HN 0.339 nan 8.150 nan 0.000 0.547 95 K N -1.672 118.718 120.400 -0.018 0.000 1.496 95 K HA -0.022 4.298 4.320 0.000 0.000 0.103 95 K C -0.125 176.473 176.600 -0.004 0.000 2.186 95 K CA 0.481 56.746 56.287 -0.037 0.000 0.945 95 K CB -1.501 30.944 32.500 -0.092 0.000 2.369 95 K HN 0.337 nan 8.250 nan 0.000 0.325 96 L N 0.046 121.276 121.223 0.013 0.000 2.803 96 L HA 0.487 4.827 4.340 0.000 0.000 0.246 96 L C 1.738 178.610 176.870 0.003 0.000 1.100 96 L CA 0.809 55.689 54.840 0.067 0.000 0.919 96 L CB 0.654 42.764 42.059 0.085 0.000 1.285 96 L HN 0.135 nan 8.230 nan 0.000 0.522 97 K N 0.801 121.188 120.400 -0.022 0.000 2.063 97 K HA 0.176 4.496 4.320 0.000 0.000 0.204 97 K C -0.879 175.668 176.600 -0.088 0.000 1.039 97 K CA 1.229 57.490 56.287 -0.042 0.000 0.957 97 K CB -1.406 31.081 32.500 -0.021 0.000 0.764 97 K HN 0.042 nan 8.250 nan 0.000 0.447 98 P HA -0.108 nan 4.420 nan 0.000 0.222 98 P C 0.316 177.506 177.300 -0.185 0.000 1.142 98 P CA 0.906 63.942 63.100 -0.107 0.000 0.788 98 P CB 0.188 31.840 31.700 -0.081 0.000 0.767 99 L N -2.522 118.533 121.223 -0.281 0.000 2.769 99 L HA 0.310 4.650 4.340 0.000 0.000 0.240 99 L C 1.530 178.012 176.870 -0.647 0.000 1.163 99 L CA 0.682 55.170 54.840 -0.587 0.000 0.962 99 L CB -1.273 40.234 42.059 -0.920 0.000 1.258 99 L HN 0.114 nan 8.230 nan 0.000 0.513 100 G N 0.424 109.046 108.800 -0.297 0.000 2.327 100 G HA2 -0.363 3.597 3.960 0.000 0.000 0.297 100 G HA3 -0.363 3.597 3.960 0.000 0.000 0.297 100 G C 1.101 175.961 174.900 -0.067 0.000 0.994 100 G CA 0.900 45.905 45.100 -0.158 0.000 0.735 100 G HN 0.466 nan 8.290 nan 0.000 0.518 101 F N -0.990 118.948 119.950 -0.021 0.000 2.449 101 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 101 F C 1.996 177.783 175.800 -0.022 0.000 1.092 101 F CA 0.511 58.498 58.000 -0.022 0.000 1.446 101 F CB 0.105 39.088 39.000 -0.028 0.000 1.084 101 F HN 0.243 nan 8.300 nan 0.000 0.567 102 L N 0.889 122.195 121.223 0.139 0.000 2.923 102 L HA 0.282 4.622 4.340 0.000 0.000 0.231 102 L C -0.670 176.225 176.870 0.041 0.000 1.300 102 L CA 0.161 55.046 54.840 0.075 0.000 1.184 102 L CB -0.363 41.730 42.059 0.055 0.000 1.511 102 L HN -0.092 nan 8.230 nan 0.000 0.448 103 T N -0.592 113.989 114.554 0.045 0.000 2.889 103 T HA 0.407 4.757 4.350 0.000 0.000 0.315 103 T C -0.807 173.909 174.700 0.027 0.000 1.291 103 T CA -0.680 61.435 62.100 0.024 0.000 1.028 103 T CB 2.331 71.205 68.868 0.010 0.000 1.235 103 T HN 0.132 nan 8.240 nan 0.000 0.491 104 R N 1.428 121.938 120.500 0.017 0.000 2.295 104 R HA 0.285 4.625 4.340 0.000 0.000 0.324 104 R C -1.097 175.210 176.300 0.012 0.000 0.968 104 R CA -0.731 55.378 56.100 0.015 0.000 0.837 104 R CB 0.813 31.120 30.300 0.011 0.000 1.133 104 R HN 0.556 nan 8.270 nan 0.000 0.450 105 D N 3.179 123.587 120.400 0.013 0.000 2.385 105 D HA 0.015 4.655 4.640 0.000 0.000 0.260 105 D C 0.985 177.289 176.300 0.006 0.000 1.326 105 D CA 0.263 54.268 54.000 0.009 0.000 1.023 105 D CB 0.963 41.769 40.800 0.010 0.000 1.083 105 D HN 0.574 nan 8.370 nan 0.000 0.517 106 A N 3.861 126.683 122.820 0.004 0.000 2.272 106 A HA -0.179 4.141 4.320 0.000 0.000 0.213 106 A C 1.225 178.809 177.584 0.001 0.000 1.183 106 A CA 0.352 52.390 52.037 0.002 0.000 0.719 106 A CB -0.255 18.745 19.000 0.001 0.000 0.771 106 A HN 0.390 nan 8.150 nan 0.000 0.484 107 R N 0.381 120.882 120.500 0.001 0.000 2.498 107 R HA 0.234 4.574 4.340 0.000 0.000 0.334 107 R C -0.304 175.995 176.300 -0.001 0.000 1.106 107 R CA 0.371 56.471 56.100 -0.001 0.000 0.995 107 R CB -0.193 30.106 30.300 -0.001 0.000 0.989 107 R HN 0.353 nan 8.270 nan 0.000 0.455 108 V N -0.434 119.479 119.914 -0.001 0.000 2.914 108 V HA 0.370 4.490 4.120 0.000 0.000 0.314 108 V C 0.369 176.462 176.094 -0.002 0.000 1.084 108 V CA -1.203 61.096 62.300 -0.001 0.000 0.963 108 V CB 2.083 33.905 31.823 -0.001 0.000 1.025 108 V HN 0.247 nan 8.190 nan 0.000 0.432 109 V N 3.836 123.749 119.914 -0.002 0.000 2.529 109 V HA 0.006 4.126 4.120 0.000 0.000 0.249 109 V C 1.060 177.152 176.094 -0.003 0.000 1.021 109 V CA 0.714 63.014 62.300 -0.001 0.000 1.203 109 V CB -1.418 30.405 31.823 -0.000 0.000 1.136 109 V HN 1.151 nan 8.190 nan 0.000 0.474 110 E N 5.725 125.923 120.200 -0.004 0.000 2.417 110 E HA 0.072 4.422 4.350 0.000 0.000 0.261 110 E C 0.649 177.243 176.600 -0.009 0.000 1.000 110 E CA -0.641 55.755 56.400 -0.008 0.000 0.919 110 E CB 0.612 30.307 29.700 -0.008 0.000 0.955 110 E HN 0.593 nan 8.360 nan 0.000 0.455 111 R N 2.643 123.134 120.500 -0.016 0.000 2.492 111 R HA -0.156 4.184 4.340 0.000 0.000 0.272 111 R C -0.152 176.139 176.300 -0.015 0.000 0.965 111 R CA 0.424 56.511 56.100 -0.020 0.000 1.093 111 R CB 0.537 30.815 30.300 -0.037 0.000 0.868 111 R HN 0.597 nan 8.270 nan 0.000 0.425 112 K N 4.219 124.613 120.400 -0.009 0.000 2.250 112 K HA 0.081 4.401 4.320 0.000 0.000 0.280 112 K C -0.698 175.901 176.600 -0.002 0.000 1.098 112 K CA -0.244 56.047 56.287 0.007 0.000 0.916 112 K CB 0.546 33.058 32.500 0.019 0.000 1.209 112 K HN 0.351 nan 8.250 nan 0.000 0.461 113 K N 2.574 122.973 120.400 -0.001 0.000 2.143 113 K HA 0.042 4.362 4.320 0.000 0.000 0.239 113 K C 0.091 176.754 176.600 0.106 0.000 1.048 113 K CA 0.032 56.309 56.287 -0.016 0.000 0.867 113 K CB 0.020 32.523 32.500 0.004 0.000 1.088 113 K HN 0.511 nan 8.250 nan 0.000 0.510 114 Y N -2.136 118.154 120.300 -0.017 0.000 2.310 114 Y HA 0.451 5.001 4.550 0.000 0.000 0.326 114 Y C 1.016 176.894 175.900 -0.037 0.000 1.151 114 Y CA -0.956 57.128 58.100 -0.026 0.000 1.195 114 Y CB 0.904 39.350 38.460 -0.023 0.000 1.210 114 Y HN 0.691 nan 8.280 nan 0.000 0.483 115 G N 2.722 111.556 108.800 0.055 0.000 2.147 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 115 G C -0.399 174.485 174.900 -0.026 0.000 1.005 115 G CA -0.070 44.991 45.100 -0.064 0.000 0.713 115 G HN 0.668 nan 8.290 nan 0.000 0.515 116 K N -0.343 120.062 120.400 0.010 0.000 2.832 116 K HA 0.238 4.558 4.320 0.000 0.000 0.243 116 K C 0.988 177.626 176.600 0.065 0.000 1.117 116 K CA -0.901 55.407 56.287 0.035 0.000 1.068 116 K CB 0.517 33.059 32.500 0.070 0.000 1.286 116 K HN 0.198 nan 8.250 nan 0.000 0.553 117 H N 1.550 120.638 119.070 0.029 0.000 2.407 117 H HA -0.247 4.309 4.556 -0.000 0.000 0.274 117 H C 0.011 175.352 175.328 0.022 0.000 1.148 117 H CA 1.812 57.874 56.048 0.024 0.000 1.099 117 H CB 0.296 30.069 29.762 0.019 0.000 1.359 117 H HN 0.388 nan 8.280 nan 0.000 0.463 118 K N -1.775 118.715 120.400 0.151 0.000 3.365 118 K HA 0.409 4.729 4.320 0.000 0.000 0.187 118 K C 0.406 177.040 176.600 0.057 0.000 1.062 118 K CA 0.507 56.845 56.287 0.086 0.000 0.882 118 K CB 1.355 33.895 32.500 0.067 0.000 0.750 118 K HN 0.258 nan 8.250 nan 0.000 0.479 119 A N 0.502 123.353 122.820 0.052 0.000 4.109 119 A HA -0.305 4.015 4.320 0.000 0.000 0.250 119 A C 1.380 178.986 177.584 0.035 0.000 0.772 119 A CA 2.008 54.065 52.037 0.034 0.000 1.320 119 A CB -0.876 18.136 19.000 0.020 0.000 1.076 119 A HN 0.513 nan 8.150 nan 0.000 0.723 120 R N -2.896 117.630 120.500 0.042 0.000 2.771 120 R HA 0.141 4.481 4.340 0.000 0.000 0.177 120 R C 0.682 177.009 176.300 0.045 0.000 0.937 120 R CA -0.094 56.028 56.100 0.037 0.000 1.536 120 R CB 0.233 30.548 30.300 0.025 0.000 1.696 120 R HN 0.286 nan 8.270 nan 0.000 0.550 121 R N 2.806 123.339 120.500 0.056 0.000 2.413 121 R HA 0.230 4.570 4.340 0.000 0.000 0.333 121 R C -0.864 175.497 176.300 0.102 0.000 1.074 121 R CA 0.249 56.389 56.100 0.066 0.000 0.982 121 R CB 0.184 30.520 30.300 0.059 0.000 0.981 121 R HN 0.149 nan 8.270 nan 0.000 0.452 122 A N 7.390 130.258 122.820 0.080 0.000 2.340 122 A HA 0.444 4.764 4.320 0.000 0.000 0.268 122 A C -1.883 175.781 177.584 0.133 0.000 1.100 122 A CA -1.249 50.837 52.037 0.081 0.000 0.803 122 A CB 0.145 19.166 19.000 0.036 0.000 1.043 122 A HN 0.617 nan 8.150 nan 0.000 0.488 123 P HA 0.038 nan 4.420 nan 0.000 0.272 123 P C -0.575 176.809 177.300 0.140 0.000 1.230 123 P CA -0.287 62.942 63.100 0.214 0.000 0.788 123 P CB 0.417 32.184 31.700 0.112 0.000 0.949 124 Q N 1.108 120.991 119.800 0.138 0.000 2.239 124 Q HA -0.021 4.319 4.340 0.000 0.000 0.286 124 Q C -0.365 175.737 176.000 0.171 0.000 1.102 124 Q CA 0.073 55.952 55.803 0.126 0.000 0.936 124 Q CB -0.328 28.462 28.738 0.087 0.000 1.127 124 Q HN 0.454 nan 8.270 nan 0.000 0.380 125 Y N 3.091 123.404 120.300 0.022 0.000 2.620 125 Y HA -0.088 4.462 4.550 0.000 0.000 0.330 125 Y C 0.500 176.406 175.900 0.010 0.000 1.186 125 Y CA 0.042 58.150 58.100 0.013 0.000 1.467 125 Y CB 0.804 39.270 38.460 0.011 0.000 1.262 125 Y HN 0.701 nan 8.280 nan 0.000 0.550 126 S N 4.233 120.062 115.700 0.215 0.000 2.545 126 S HA -0.005 4.465 4.470 0.000 0.000 0.232 126 S C 1.293 175.787 174.600 -0.175 0.000 1.070 126 S CA 0.298 58.486 58.200 -0.020 0.000 0.923 126 S CB 0.078 63.306 63.200 0.046 0.000 0.806 126 S HN 0.862 nan 8.310 nan 0.000 0.506 127 K N 0.435 120.759 120.400 -0.127 0.000 7.952 127 K HA -0.312 4.008 4.320 0.000 0.000 0.482 127 K C 0.564 177.133 176.600 -0.051 0.000 0.374 127 K CA 1.731 57.939 56.287 -0.131 0.000 1.938 127 K CB -0.901 31.356 32.500 -0.405 0.000 0.742 127 K HN 0.161 nan 8.250 nan 0.000 0.896 128 R N 0.000 120.455 120.500 -0.074 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 128 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535