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 1ibm_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA 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 0.000 176.374 176.600 -0.376 0.000 1.382 2 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 3 Q N -0.536 118.950 119.800 -0.523 0.000 2.456 3 Q HA 0.578 4.918 4.340 -0.000 0.000 0.284 3 Q C -1.788 173.840 176.000 -0.620 0.000 1.061 3 Q CA -0.706 54.838 55.803 -0.432 0.000 0.799 3 Q CB 2.356 30.968 28.738 -0.211 0.000 1.445 3 Q HN 0.072 nan 8.270 nan 0.000 0.411 4 Y N -0.071 120.363 120.300 0.224 0.000 2.588 4 Y HA 0.600 5.150 4.550 -0.000 0.000 0.343 4 Y C -1.327 174.824 175.900 0.417 0.000 1.065 4 Y CA -0.909 57.366 58.100 0.291 0.000 1.038 4 Y CB 2.161 40.798 38.460 0.294 0.000 1.297 4 Y HN 0.651 nan 8.280 nan 0.000 0.467 5 Y N -0.064 120.467 120.300 0.386 0.000 2.609 5 Y HA 0.790 5.340 4.550 -0.000 0.000 0.336 5 Y C -1.041 174.946 175.900 0.145 0.000 1.129 5 Y CA -0.870 57.392 58.100 0.270 0.000 1.040 5 Y CB 2.423 41.084 38.460 0.334 0.000 1.310 5 Y HN 0.724 nan 8.280 nan 0.000 0.460 6 G N 1.483 109.873 108.800 -0.685 0.000 2.703 6 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 6 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 6 G C -0.975 173.382 174.900 -0.905 0.000 1.451 6 G CA -0.205 44.584 45.100 -0.518 0.000 0.869 6 G HN 0.688 nan 8.290 nan 0.000 0.516 7 T N -0.148 114.120 114.554 -0.478 0.000 3.203 7 T HA 0.625 4.975 4.350 -0.000 0.000 0.183 7 T C 0.940 175.509 174.700 -0.218 0.000 0.730 7 T CA 0.903 62.795 62.100 -0.345 0.000 2.473 7 T CB -0.226 68.587 68.868 -0.092 0.000 2.163 7 T HN 2.166 nan 8.240 nan 0.000 0.381 8 G N 0.842 109.578 108.800 -0.107 0.000 3.305 8 G HA2 0.218 4.178 3.960 -0.000 0.000 0.649 8 G HA3 0.218 4.178 3.960 -0.000 0.000 0.649 8 G C -1.144 173.737 174.900 -0.032 0.000 1.255 8 G CA -0.962 44.100 45.100 -0.064 0.000 1.137 8 G HN 0.472 nan 8.290 nan 0.000 0.535 9 R N 0.377 120.870 120.500 -0.012 0.000 2.673 9 R HA 0.847 5.187 4.340 -0.000 0.000 0.281 9 R C -0.511 175.792 176.300 0.004 0.000 0.991 9 R CA -1.146 54.954 56.100 -0.000 0.000 0.896 9 R CB 2.215 32.517 30.300 0.004 0.000 1.201 9 R HN 0.658 nan 8.270 nan 0.000 0.457 10 R N 1.969 122.474 120.500 0.008 0.000 2.603 10 R HA 0.128 4.468 4.340 -0.000 0.000 0.280 10 R C -1.452 174.851 176.300 0.006 0.000 1.185 10 R CA -0.743 55.360 56.100 0.005 0.000 1.039 10 R CB 0.419 30.722 30.300 0.004 0.000 1.247 10 R HN 0.627 nan 8.270 nan 0.000 0.413 11 K N 3.472 123.874 120.400 0.004 0.000 3.148 11 K HA -0.261 4.059 4.320 -0.000 0.000 0.267 11 K C -0.884 175.721 176.600 0.009 0.000 0.996 11 K CA 1.585 57.875 56.287 0.004 0.000 0.737 11 K CB -0.971 31.528 32.500 -0.001 0.000 1.308 11 K HN 0.962 nan 8.250 nan 0.000 0.470 12 E N -2.722 117.485 120.200 0.011 0.000 2.305 12 E HA -0.210 4.140 4.350 -0.000 0.000 0.242 12 E C -1.230 175.382 176.600 0.020 0.000 1.143 12 E CA 0.757 57.166 56.400 0.015 0.000 0.716 12 E CB -1.116 28.593 29.700 0.015 0.000 1.255 12 E HN 0.613 nan 8.360 nan 0.000 0.391 13 A N 0.419 123.250 122.820 0.020 0.000 2.437 13 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 13 A C -0.794 176.801 177.584 0.019 0.000 1.038 13 A CA -0.408 51.645 52.037 0.026 0.000 0.708 13 A CB 1.866 20.886 19.000 0.033 0.000 1.251 13 A HN 0.196 nan 8.150 nan 0.000 0.409 14 V N 1.438 121.362 119.914 0.016 0.000 2.417 14 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 14 V C 0.321 176.404 176.094 -0.018 0.000 1.024 14 V CA -0.101 62.200 62.300 0.000 0.000 0.861 14 V CB 1.579 33.405 31.823 0.005 0.000 0.985 14 V HN 1.376 nan 8.190 nan 0.000 0.436 15 A N 5.575 128.366 122.820 -0.050 0.000 2.363 15 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 15 A C -0.066 177.403 177.584 -0.193 0.000 1.237 15 A CA -0.734 51.249 52.037 -0.090 0.000 0.773 15 A CB 0.560 19.528 19.000 -0.054 0.000 1.153 15 A HN 0.813 nan 8.150 nan 0.000 0.473 16 R N 1.374 121.736 120.500 -0.231 0.000 2.316 16 R HA 0.420 4.760 4.340 -0.000 0.000 0.314 16 R C -0.887 175.082 176.300 -0.552 0.000 1.069 16 R CA -0.146 55.727 56.100 -0.378 0.000 0.959 16 R CB 0.931 31.045 30.300 -0.310 0.000 0.987 16 R HN 0.403 nan 8.270 nan 0.000 0.446 17 V N 5.044 124.523 119.914 -0.726 0.000 2.444 17 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 17 V C -0.505 175.392 176.094 -0.328 0.000 1.022 17 V CA -0.662 61.347 62.300 -0.485 0.000 0.850 17 V CB 1.117 32.732 31.823 -0.346 0.000 0.992 17 V HN 0.614 nan 8.190 nan 0.000 0.426 18 F N 4.948 124.964 119.950 0.110 0.000 2.403 18 F HA 0.587 5.114 4.527 -0.000 0.000 0.355 18 F C -0.006 175.907 175.800 0.189 0.000 1.119 18 F CA -0.683 57.453 58.000 0.226 0.000 1.007 18 F CB 1.529 40.706 39.000 0.294 0.000 1.194 18 F HN 0.228 nan 8.300 nan 0.000 0.443 19 L N 4.649 126.129 121.223 0.428 0.000 2.343 19 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 19 L C -0.395 176.703 176.870 0.380 0.000 1.056 19 L CA -0.747 54.338 54.840 0.410 0.000 0.804 19 L CB 1.820 44.140 42.059 0.435 0.000 1.203 19 L HN 0.627 nan 8.230 nan 0.000 0.440 20 R N 2.277 122.972 120.500 0.326 0.000 2.604 20 R HA 0.375 4.715 4.340 -0.000 0.000 0.270 20 R C -2.764 173.516 176.300 -0.032 0.000 1.052 20 R CA -1.938 54.213 56.100 0.086 0.000 0.902 20 R CB 1.951 32.267 30.300 0.026 0.000 1.233 20 R HN 0.268 nan 8.270 nan 0.000 0.455 21 P HA 0.173 nan 4.420 nan 0.000 0.267 21 P C -0.297 176.898 177.300 -0.175 0.000 1.205 21 P CA 0.243 63.123 63.100 -0.367 0.000 0.765 21 P CB 0.978 32.474 31.700 -0.340 0.000 0.828 22 G N 1.970 110.689 108.800 -0.135 0.000 2.348 22 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.296 22 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.296 22 G C 0.450 175.338 174.900 -0.019 0.000 1.258 22 G CA -0.307 44.760 45.100 -0.056 0.000 0.868 22 G HN 0.441 nan 8.290 nan 0.000 0.488 23 N N -0.754 117.946 118.700 0.001 0.000 1.997 23 N HA 0.157 4.897 4.740 -0.000 0.000 0.198 23 N C 1.470 177.001 175.510 0.035 0.000 1.063 23 N CA 2.469 55.528 53.050 0.015 0.000 0.860 23 N CB -0.049 38.448 38.487 0.017 0.000 1.063 23 N HN 1.602 nan 8.380 nan 0.000 0.424 24 G N 0.264 109.091 108.800 0.046 0.000 3.216 24 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.221 24 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.221 24 G C -0.786 174.137 174.900 0.039 0.000 0.949 24 G CA -0.197 44.936 45.100 0.056 0.000 0.952 24 G HN 0.618 nan 8.290 nan 0.000 0.657 25 K N 0.107 120.533 120.400 0.043 0.000 2.144 25 K HA 0.778 5.098 4.320 -0.000 0.000 0.270 25 K C -0.692 175.932 176.600 0.040 0.000 1.005 25 K CA -0.759 55.555 56.287 0.045 0.000 0.932 25 K CB 2.549 35.080 32.500 0.052 0.000 1.021 25 K HN 0.063 nan 8.250 nan 0.000 0.462 26 V N 2.258 122.190 119.914 0.030 0.000 2.483 26 V HA 0.220 4.340 4.120 -0.000 0.000 0.297 26 V C -0.485 175.651 176.094 0.070 0.000 1.027 26 V CA -0.870 61.435 62.300 0.009 0.000 0.855 26 V CB 1.667 33.387 31.823 -0.172 0.000 0.995 26 V HN 0.930 nan 8.190 nan 0.000 0.424 27 T N 3.972 118.584 114.554 0.097 0.000 2.909 27 T HA 0.585 4.935 4.350 -0.000 0.000 0.286 27 T C -0.263 174.428 174.700 -0.014 0.000 1.002 27 T CA -0.312 61.847 62.100 0.099 0.000 1.074 27 T CB 1.647 70.655 68.868 0.233 0.000 0.984 27 T HN 0.404 nan 8.240 nan 0.000 0.495 28 V N 4.180 124.032 119.914 -0.103 0.000 2.443 28 V HA 0.316 4.436 4.120 -0.000 0.000 0.272 28 V C 0.348 176.179 176.094 -0.439 0.000 1.002 28 V CA -0.818 61.309 62.300 -0.287 0.000 0.840 28 V CB 0.322 31.964 31.823 -0.302 0.000 1.042 28 V HN 1.094 nan 8.190 nan 0.000 0.446 29 N N 3.488 121.960 118.700 -0.379 0.000 2.708 29 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 29 N C 0.875 176.278 175.510 -0.178 0.000 1.123 29 N CA 0.848 53.718 53.050 -0.300 0.000 0.739 29 N CB -0.514 37.722 38.487 -0.418 0.000 1.113 29 N HN 1.213 nan 8.380 nan 0.000 0.561 30 G N -0.219 108.523 108.800 -0.098 0.000 2.731 30 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 30 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 30 G C -1.024 173.857 174.900 -0.031 0.000 1.349 30 G CA -0.212 44.877 45.100 -0.018 0.000 1.225 30 G HN 0.339 nan 8.290 nan 0.000 0.526 31 Q N 1.498 121.280 119.800 -0.030 0.000 3.252 31 Q HA 0.036 4.376 4.340 -0.000 0.000 0.402 31 Q C 0.143 176.148 176.000 0.008 0.000 1.131 31 Q CA 1.198 57.003 55.803 0.004 0.000 1.152 31 Q CB 0.110 28.875 28.738 0.046 0.000 1.184 31 Q HN 0.636 nan 8.270 nan 0.000 0.516 32 D N 0.551 120.974 120.400 0.039 0.000 2.478 32 D HA -0.118 4.522 4.640 -0.000 0.000 0.234 32 D C 0.410 176.763 176.300 0.090 0.000 1.154 32 D CA 0.057 54.101 54.000 0.073 0.000 0.874 32 D CB 0.428 41.273 40.800 0.075 0.000 1.198 32 D HN 0.424 nan 8.370 nan 0.000 0.455 33 F N 3.246 123.168 119.950 -0.047 0.000 2.045 33 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 33 F C 1.696 177.476 175.800 -0.032 0.000 1.114 33 F CA 1.778 59.729 58.000 -0.081 0.000 1.207 33 F CB -0.433 38.566 39.000 -0.001 0.000 0.964 33 F HN 0.466 nan 8.300 nan 0.000 0.486 34 N N 0.501 119.242 118.700 0.069 0.000 2.617 34 N HA -0.110 4.630 4.740 -0.000 0.000 0.198 34 N C 1.130 176.619 175.510 -0.035 0.000 1.317 34 N CA 0.959 53.991 53.050 -0.030 0.000 0.892 34 N CB 0.019 38.556 38.487 0.083 0.000 1.041 34 N HN 0.541 nan 8.380 nan 0.000 0.450 35 E N -0.924 119.249 120.200 -0.045 0.000 2.441 35 E HA 0.008 4.358 4.350 -0.000 0.000 0.207 35 E C 1.408 177.997 176.600 -0.019 0.000 0.803 35 E CA -0.111 56.281 56.400 -0.014 0.000 1.240 35 E CB -0.291 29.421 29.700 0.020 0.000 1.233 35 E HN 0.157 nan 8.360 nan 0.000 0.590 36 Y N 0.312 120.459 120.300 -0.254 0.000 2.242 36 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 36 Y C 0.242 176.013 175.900 -0.214 0.000 1.137 36 Y CA 1.173 59.078 58.100 -0.326 0.000 1.181 36 Y CB 0.072 38.172 38.460 -0.601 0.000 0.989 36 Y HN -0.021 nan 8.280 nan 0.000 0.527 37 F N 1.890 121.689 119.950 -0.252 0.000 2.508 37 F HA 0.198 4.725 4.527 -0.000 0.000 0.329 37 F C 0.562 176.216 175.800 -0.244 0.000 1.198 37 F CA -0.922 56.866 58.000 -0.353 0.000 1.268 37 F CB -0.028 38.703 39.000 -0.447 0.000 1.584 37 F HN -0.155 nan 8.300 nan 0.000 0.570 38 Q N 1.878 121.662 119.800 -0.025 0.000 2.276 38 Q HA 0.087 4.427 4.340 -0.000 0.000 0.267 38 Q C 0.773 176.754 176.000 -0.031 0.000 1.135 38 Q CA 0.191 55.976 55.803 -0.029 0.000 0.910 38 Q CB 0.814 29.535 28.738 -0.029 0.000 1.271 38 Q HN 0.842 nan 8.270 nan 0.000 0.417 39 G N 4.539 113.321 108.800 -0.028 0.000 2.370 39 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.293 39 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.293 39 G C -0.261 174.611 174.900 -0.047 0.000 0.992 39 G CA 0.164 45.245 45.100 -0.031 0.000 1.247 39 G HN 0.578 nan 8.290 nan 0.000 0.505 40 L N 1.339 122.524 121.223 -0.063 0.000 2.490 40 L HA 0.209 4.549 4.340 -0.000 0.000 0.256 40 L C 1.828 178.639 176.870 -0.099 0.000 1.089 40 L CA -1.198 53.584 54.840 -0.096 0.000 0.916 40 L CB 1.226 43.194 42.059 -0.152 0.000 1.188 40 L HN 0.144 nan 8.230 nan 0.000 0.476 41 V N 1.591 121.466 119.914 -0.066 0.000 2.284 41 V HA -0.461 3.659 4.120 -0.000 0.000 0.248 41 V C 2.474 178.532 176.094 -0.060 0.000 1.022 41 V CA 2.240 64.510 62.300 -0.049 0.000 1.073 41 V CB -0.610 31.189 31.823 -0.039 0.000 0.713 41 V HN 0.857 nan 8.190 nan 0.000 0.496 42 R N -0.388 120.069 120.500 -0.072 0.000 2.346 42 R HA -0.422 3.918 4.340 -0.000 0.000 0.244 42 R C 2.199 178.455 176.300 -0.074 0.000 1.074 42 R CA 2.570 58.624 56.100 -0.076 0.000 0.910 42 R CB -1.559 28.673 30.300 -0.113 0.000 0.970 42 R HN 0.763 nan 8.270 nan 0.000 0.432 43 A N 0.507 123.229 122.820 -0.163 0.000 1.827 43 A HA -0.356 3.964 4.320 -0.000 0.000 0.262 43 A C 2.347 179.997 177.584 0.110 0.000 2.408 43 A CA 3.346 55.284 52.037 -0.165 0.000 0.827 43 A CB -1.404 17.474 19.000 -0.204 0.000 0.840 43 A HN 0.247 nan 8.150 nan 0.000 0.513 44 V N -0.531 119.458 119.914 0.126 0.000 2.285 44 V HA -0.412 3.708 4.120 -0.000 0.000 0.260 44 V C 2.916 179.118 176.094 0.180 0.000 1.089 44 V CA 3.302 65.719 62.300 0.195 0.000 1.082 44 V CB -1.834 30.053 31.823 0.108 0.000 0.681 44 V HN 0.967 nan 8.190 nan 0.000 0.452 45 A N -0.000 122.886 122.820 0.111 0.000 1.883 45 A HA -0.376 3.944 4.320 -0.000 0.000 0.222 45 A C 2.509 180.169 177.584 0.127 0.000 1.339 45 A CA 4.075 56.173 52.037 0.101 0.000 0.692 45 A CB -1.519 17.517 19.000 0.060 0.000 0.845 45 A HN 1.067 nan 8.150 nan 0.000 0.467 46 A N -0.702 122.212 122.820 0.157 0.000 1.941 46 A HA -0.298 4.022 4.320 -0.000 0.000 0.233 46 A C 2.025 179.632 177.584 0.039 0.000 1.649 46 A CA 2.435 54.563 52.037 0.153 0.000 0.726 46 A CB -1.182 18.020 19.000 0.336 0.000 0.843 46 A HN 0.804 nan 8.150 nan 0.000 0.511 47 L N -1.236 119.994 121.223 0.012 0.000 2.610 47 L HA -0.018 4.322 4.340 -0.000 0.000 0.232 47 L C 2.140 178.945 176.870 -0.108 0.000 1.149 47 L CA 0.780 55.560 54.840 -0.099 0.000 0.872 47 L CB -0.464 41.521 42.059 -0.122 0.000 0.992 47 L HN 0.386 nan 8.230 nan 0.000 0.447 48 E N 1.378 121.546 120.200 -0.054 0.000 2.130 48 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 48 E C -0.490 175.906 176.600 -0.339 0.000 0.998 48 E CA 1.544 57.898 56.400 -0.076 0.000 0.806 48 E CB -0.881 28.884 29.700 0.108 0.000 0.738 48 E HN 0.349 nan 8.360 nan 0.000 0.459 49 P HA -0.180 nan 4.420 nan 0.000 0.216 49 P C 1.372 178.361 177.300 -0.517 0.000 1.150 49 P CA 1.209 63.782 63.100 -0.878 0.000 0.837 49 P CB -0.004 31.279 31.700 -0.694 0.000 0.786 50 L N -0.103 120.908 121.223 -0.352 0.000 1.948 50 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 50 L C 3.041 179.778 176.870 -0.222 0.000 1.074 50 L CA 1.707 56.382 54.840 -0.275 0.000 0.753 50 L CB -1.060 40.882 42.059 -0.195 0.000 0.888 50 L HN -0.158 nan 8.230 nan 0.000 0.432 51 R N 0.316 120.722 120.500 -0.157 0.000 2.204 51 R HA -0.219 4.121 4.340 -0.000 0.000 0.253 51 R C 2.107 178.337 176.300 -0.117 0.000 1.172 51 R CA 1.381 57.421 56.100 -0.100 0.000 0.994 51 R CB -0.736 29.531 30.300 -0.054 0.000 0.874 51 R HN 0.431 nan 8.270 nan 0.000 0.462 52 A N 0.897 123.607 122.820 -0.182 0.000 2.209 52 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 52 A C 1.577 179.039 177.584 -0.202 0.000 1.158 52 A CA 1.136 53.075 52.037 -0.164 0.000 0.742 52 A CB 0.156 19.022 19.000 -0.223 0.000 0.790 52 A HN 0.240 nan 8.150 nan 0.000 0.472 53 V N -5.493 114.263 119.914 -0.263 0.000 2.947 53 V HA 0.312 4.432 4.120 -0.000 0.000 0.381 53 V C -0.128 175.838 176.094 -0.213 0.000 1.376 53 V CA 0.100 62.197 62.300 -0.339 0.000 1.292 53 V CB -0.399 30.981 31.823 -0.739 0.000 1.295 53 V HN 0.280 nan 8.190 nan 0.000 0.617 54 D N 0.083 120.418 120.400 -0.108 0.000 3.028 54 D HA -0.257 4.383 4.640 -0.000 0.000 0.211 54 D C 1.177 177.484 176.300 0.012 0.000 1.136 54 D CA 1.741 55.722 54.000 -0.030 0.000 0.987 54 D CB -0.825 39.978 40.800 0.005 0.000 1.128 54 D HN 1.059 nan 8.370 nan 0.000 0.406 55 A N 0.069 122.878 122.820 -0.019 0.000 2.291 55 A HA 0.431 4.751 4.320 -0.000 0.000 0.268 55 A C 1.808 179.435 177.584 0.072 0.000 1.579 55 A CA 1.061 53.152 52.037 0.089 0.000 0.854 55 A CB -0.098 18.871 19.000 -0.051 0.000 1.370 55 A HN 0.588 nan 8.150 nan 0.000 0.576 56 L N -3.561 117.718 121.223 0.094 0.000 3.678 56 L HA -0.235 4.105 4.340 -0.000 0.000 0.054 56 L C 1.330 178.259 176.870 0.099 0.000 4.327 56 L CA 1.512 56.387 54.840 0.059 0.000 0.630 56 L CB -1.470 40.592 42.059 0.005 0.000 3.502 56 L HN 1.130 nan 8.230 nan 0.000 0.905 57 G N -0.125 108.720 108.800 0.075 0.000 3.353 57 G HA2 0.309 4.269 3.960 -0.000 0.000 0.247 57 G HA3 0.309 4.269 3.960 -0.000 0.000 0.247 57 G C 0.831 175.778 174.900 0.080 0.000 1.025 57 G CA 0.455 45.594 45.100 0.064 0.000 1.863 57 G HN 0.427 nan 8.290 nan 0.000 0.635 58 R N -1.266 119.305 120.500 0.117 0.000 3.643 58 R HA 0.096 4.436 4.340 -0.000 0.000 0.069 58 R C 0.205 176.500 176.300 -0.008 0.000 0.766 58 R CA 0.079 56.225 56.100 0.077 0.000 2.179 58 R CB -0.182 30.232 30.300 0.190 0.000 1.514 58 R HN 0.337 nan 8.270 nan 0.000 0.455 59 F N 1.391 121.349 119.950 0.013 0.000 2.310 59 F HA 0.422 4.949 4.527 -0.000 0.000 0.209 59 F C 0.526 176.332 175.800 0.010 0.000 0.781 59 F CA 0.427 58.436 58.000 0.014 0.000 1.090 59 F CB 0.327 39.344 39.000 0.029 0.000 2.167 59 F HN -0.100 nan 8.300 nan 0.000 0.662 60 D N -1.345 119.232 120.400 0.294 0.000 3.008 60 D HA 0.405 5.045 4.640 -0.000 0.000 0.264 60 D C -1.979 174.426 176.300 0.176 0.000 1.035 60 D CA -0.219 53.873 54.000 0.153 0.000 0.749 60 D CB 0.898 41.755 40.800 0.095 0.000 2.193 60 D HN 0.691 nan 8.370 nan 0.000 0.466 61 A N 1.817 124.712 122.820 0.126 0.000 2.549 61 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 61 A C -2.057 175.647 177.584 0.200 0.000 1.061 61 A CA -0.660 51.473 52.037 0.160 0.000 0.690 61 A CB 1.522 20.567 19.000 0.075 0.000 1.287 61 A HN 0.421 nan 8.150 nan 0.000 0.402 62 Y N 2.106 122.496 120.300 0.149 0.000 2.331 62 Y HA 0.740 5.290 4.550 -0.000 0.000 0.338 62 Y C -0.890 175.085 175.900 0.124 0.000 0.976 62 Y CA -1.182 57.011 58.100 0.156 0.000 1.137 62 Y CB 0.837 39.447 38.460 0.251 0.000 1.172 62 Y HN 0.542 nan 8.280 nan 0.000 0.478 63 I N 5.549 125.897 120.570 -0.369 0.000 2.498 63 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 63 I C -0.693 175.121 176.117 -0.504 0.000 1.032 63 I CA -0.675 60.394 61.300 -0.384 0.000 1.073 63 I CB 2.339 40.222 38.000 -0.196 0.000 1.251 63 I HN 0.530 nan 8.210 nan 0.000 0.426 64 T N 5.552 119.851 114.554 -0.425 0.000 2.842 64 T HA 0.428 4.778 4.350 -0.000 0.000 0.308 64 T C -0.415 174.171 174.700 -0.191 0.000 1.041 64 T CA -0.379 61.532 62.100 -0.315 0.000 0.964 64 T CB 1.121 69.849 68.868 -0.235 0.000 0.972 64 T HN 0.152 nan 8.240 nan 0.000 0.460 65 V N 4.777 124.601 119.914 -0.151 0.000 2.409 65 V HA 0.596 4.716 4.120 -0.000 0.000 0.291 65 V C 0.131 176.222 176.094 -0.005 0.000 1.020 65 V CA -0.821 61.455 62.300 -0.040 0.000 0.848 65 V CB 1.544 33.405 31.823 0.064 0.000 0.990 65 V HN 0.661 nan 8.190 nan 0.000 0.430 66 R N 3.167 123.676 120.500 0.015 0.000 2.628 66 R HA 0.679 5.019 4.340 -0.000 0.000 0.288 66 R C -0.145 176.181 176.300 0.044 0.000 0.980 66 R CA 0.207 56.326 56.100 0.031 0.000 0.891 66 R CB 2.015 32.323 30.300 0.014 0.000 1.188 66 R HN 1.130 nan 8.270 nan 0.000 0.450 67 G N 1.441 110.275 108.800 0.057 0.000 3.039 67 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 67 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 67 G C 0.181 175.112 174.900 0.051 0.000 1.066 67 G CA -0.348 44.781 45.100 0.048 0.000 0.774 67 G HN 1.286 nan 8.290 nan 0.000 0.591 68 G N 0.475 109.301 108.800 0.043 0.000 2.715 68 G HA2 0.595 4.555 3.960 -0.000 0.000 0.221 68 G HA3 0.595 4.555 3.960 -0.000 0.000 0.221 68 G C 0.901 175.820 174.900 0.033 0.000 1.204 68 G CA 0.999 46.120 45.100 0.034 0.000 1.063 68 G HN 2.905 nan 8.290 nan 0.000 0.586 69 G N -1.066 107.749 108.800 0.026 0.000 2.706 69 G HA2 0.615 4.575 3.960 -0.000 0.000 0.297 69 G HA3 0.615 4.575 3.960 -0.000 0.000 0.297 69 G C 0.518 175.415 174.900 -0.005 0.000 1.403 69 G CA 0.679 45.785 45.100 0.008 0.000 0.954 69 G HN 0.596 nan 8.290 nan 0.000 0.500 70 K N 0.636 121.019 120.400 -0.030 0.000 2.108 70 K HA -0.248 4.072 4.320 -0.000 0.000 0.219 70 K C 2.599 179.092 176.600 -0.179 0.000 1.054 70 K CA 2.087 58.317 56.287 -0.096 0.000 0.945 70 K CB -0.793 31.608 32.500 -0.165 0.000 0.728 70 K HN 0.470 nan 8.250 nan 0.000 0.462 71 S N -0.229 115.378 115.700 -0.155 0.000 2.359 71 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 71 S C 2.101 176.640 174.600 -0.101 0.000 1.035 71 S CA 1.839 59.946 58.200 -0.156 0.000 1.018 71 S CB -0.606 62.529 63.200 -0.108 0.000 0.876 71 S HN 0.525 nan 8.310 nan 0.000 0.448 72 G N 0.904 109.674 108.800 -0.050 0.000 2.446 72 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 72 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 72 G C 1.434 176.337 174.900 0.006 0.000 1.168 72 G CA 0.972 46.062 45.100 -0.017 0.000 0.771 72 G HN 0.653 nan 8.290 nan 0.000 0.551 73 Q N 0.103 119.925 119.800 0.036 0.000 2.030 73 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 73 Q C 2.642 178.703 176.000 0.102 0.000 0.986 73 Q CA 1.361 57.234 55.803 0.116 0.000 0.843 73 Q CB -0.405 28.486 28.738 0.254 0.000 0.904 73 Q HN 0.534 nan 8.270 nan 0.000 0.420 74 I N 1.198 121.744 120.570 -0.039 0.000 2.381 74 I HA -0.298 3.872 4.170 -0.000 0.000 0.255 74 I C 2.013 178.134 176.117 0.006 0.000 1.140 74 I CA 1.121 62.350 61.300 -0.118 0.000 1.404 74 I CB -0.320 37.446 38.000 -0.390 0.000 1.075 74 I HN 0.248 nan 8.210 nan 0.000 0.433 75 D N 0.286 120.687 120.400 0.002 0.000 2.277 75 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 75 D C 2.217 178.538 176.300 0.036 0.000 0.970 75 D CA 0.975 54.988 54.000 0.022 0.000 0.874 75 D CB 0.370 41.171 40.800 0.001 0.000 0.982 75 D HN 0.271 nan 8.370 nan 0.000 0.504 76 A N 1.240 124.081 122.820 0.034 0.000 1.877 76 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 76 A C 2.361 179.953 177.584 0.012 0.000 1.186 76 A CA 0.814 52.864 52.037 0.020 0.000 0.620 76 A CB -0.755 18.258 19.000 0.021 0.000 0.822 76 A HN 0.227 nan 8.150 nan 0.000 0.443 77 I N -0.338 120.260 120.570 0.047 0.000 2.087 77 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 77 I C 2.645 178.764 176.117 0.004 0.000 1.054 77 I CA 2.068 63.391 61.300 0.038 0.000 1.311 77 I CB -0.297 37.798 38.000 0.160 0.000 1.024 77 I HN 0.364 nan 8.210 nan 0.000 0.402 78 K N 0.733 121.158 120.400 0.042 0.000 2.160 78 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 78 K C 2.140 178.753 176.600 0.022 0.000 1.047 78 K CA 1.407 57.715 56.287 0.034 0.000 0.930 78 K CB -0.212 32.349 32.500 0.102 0.000 0.720 78 K HN 0.268 nan 8.250 nan 0.000 0.450 79 L N 0.668 121.906 121.223 0.025 0.000 1.988 79 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 79 L C 2.227 179.071 176.870 -0.044 0.000 1.071 79 L CA 2.358 57.208 54.840 0.016 0.000 0.744 79 L CB -1.714 40.349 42.059 0.007 0.000 0.893 79 L HN 0.296 nan 8.230 nan 0.000 0.433 80 G N 0.651 109.397 108.800 -0.090 0.000 2.491 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G C 1.689 176.493 174.900 -0.159 0.000 1.180 80 G CA 1.261 46.258 45.100 -0.171 0.000 0.774 80 G HN 0.502 nan 8.290 nan 0.000 0.562 81 I N 1.473 121.958 120.570 -0.142 0.000 2.399 81 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 81 I C 3.141 179.154 176.117 -0.173 0.000 1.146 81 I CA 0.910 62.114 61.300 -0.159 0.000 1.412 81 I CB -0.192 37.707 38.000 -0.168 0.000 1.076 81 I HN 0.286 nan 8.210 nan 0.000 0.432 82 A N 0.779 123.513 122.820 -0.143 0.000 1.855 82 A HA -0.096 4.224 4.320 -0.000 0.000 0.213 82 A C 2.434 179.975 177.584 -0.070 0.000 1.195 82 A CA 0.886 52.842 52.037 -0.135 0.000 0.610 82 A CB -0.428 18.538 19.000 -0.057 0.000 0.837 82 A HN 0.214 nan 8.150 nan 0.000 0.444 83 R N -0.400 120.069 120.500 -0.051 0.000 2.080 83 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 83 R C 2.529 178.820 176.300 -0.015 0.000 1.137 83 R CA 1.328 57.412 56.100 -0.026 0.000 0.943 83 R CB -0.514 29.762 30.300 -0.040 0.000 0.846 83 R HN 0.509 nan 8.270 nan 0.000 0.431 84 A N 1.255 124.046 122.820 -0.049 0.000 1.859 84 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 84 A C 2.044 179.649 177.584 0.036 0.000 1.198 84 A CA 1.401 53.452 52.037 0.023 0.000 0.629 84 A CB -0.763 18.231 19.000 -0.010 0.000 0.830 84 A HN 0.267 nan 8.150 nan 0.000 0.446 85 L N -0.370 120.823 121.223 -0.049 0.000 2.357 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 85 L C 2.091 178.995 176.870 0.056 0.000 1.123 85 L CA 1.504 56.318 54.840 -0.045 0.000 0.782 85 L CB -0.182 41.799 42.059 -0.130 0.000 0.910 85 L HN 0.199 nan 8.230 nan 0.000 0.442 86 V N -2.220 117.704 119.914 0.017 0.000 2.949 86 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 86 V C 2.327 178.404 176.094 -0.028 0.000 1.086 86 V CA 0.567 62.861 62.300 -0.009 0.000 1.097 86 V CB -0.065 31.766 31.823 0.013 0.000 0.762 86 V HN 0.349 nan 8.190 nan 0.000 0.470 87 Q N -0.267 119.561 119.800 0.047 0.000 2.077 87 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 87 Q C 2.090 178.125 176.000 0.059 0.000 0.989 87 Q CA 2.302 58.177 55.803 0.120 0.000 0.853 87 Q CB -0.462 28.434 28.738 0.264 0.000 0.907 87 Q HN 0.743 nan 8.270 nan 0.000 0.418 88 Y N 1.195 121.292 120.300 -0.337 0.000 2.181 88 Y HA -0.148 4.402 4.550 -0.000 0.000 0.253 88 Y C 0.618 176.248 175.900 -0.450 0.000 1.066 88 Y CA 1.573 59.103 58.100 -0.950 0.000 1.060 88 Y CB -0.724 36.823 38.460 -1.523 0.000 1.002 88 Y HN 0.080 nan 8.280 nan 0.000 0.475 89 N N 2.026 120.076 118.700 -1.083 0.000 2.457 89 N HA 0.260 5.000 4.740 -0.000 0.000 0.250 89 N C -2.170 172.976 175.510 -0.606 0.000 0.982 89 N CA -2.371 50.017 53.050 -1.103 0.000 0.941 89 N CB 1.509 38.897 38.487 -1.833 0.000 1.120 89 N HN 0.167 nan 8.380 nan 0.000 0.505 90 P HA 0.020 nan 4.420 nan 0.000 0.233 90 P C -0.290 176.928 177.300 -0.137 0.000 1.167 90 P CA 0.719 63.721 63.100 -0.163 0.000 0.770 90 P CB 0.449 32.084 31.700 -0.107 0.000 0.837 91 D N -1.100 119.160 120.400 -0.234 0.000 2.350 91 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 91 D C 1.650 177.951 176.300 0.003 0.000 0.968 91 D CA 0.827 54.743 54.000 -0.139 0.000 0.894 91 D CB -0.787 39.895 40.800 -0.197 0.000 0.909 91 D HN 0.379 nan 8.370 nan 0.000 0.520 92 Y N 0.422 120.651 120.300 -0.119 0.000 2.457 92 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 92 Y C 2.194 178.057 175.900 -0.062 0.000 1.125 92 Y CA -0.142 57.898 58.100 -0.099 0.000 1.254 92 Y CB 0.228 38.606 38.460 -0.136 0.000 1.012 92 Y HN -0.086 nan 8.280 nan 0.000 0.555 93 R N 0.672 121.233 120.500 0.101 0.000 2.097 93 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 93 R C 2.418 178.755 176.300 0.063 0.000 1.135 93 R CA 1.384 57.522 56.100 0.063 0.000 0.934 93 R CB -0.822 29.498 30.300 0.032 0.000 0.846 93 R HN 0.204 nan 8.270 nan 0.000 0.431 94 A N 0.885 123.735 122.820 0.051 0.000 2.285 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 94 A C 1.883 179.497 177.584 0.051 0.000 1.188 94 A CA 1.293 53.355 52.037 0.043 0.000 0.707 94 A CB -0.198 18.821 19.000 0.032 0.000 0.771 94 A HN 0.086 nan 8.150 nan 0.000 0.488 95 K N -1.608 118.830 120.400 0.063 0.000 2.387 95 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 95 K C 1.187 177.827 176.600 0.067 0.000 1.127 95 K CA 0.462 56.776 56.287 0.045 0.000 0.950 95 K CB 0.002 32.509 32.500 0.011 0.000 1.017 95 K HN 0.407 nan 8.250 nan 0.000 0.519 96 L N 1.052 122.329 121.223 0.090 0.000 2.298 96 L HA 0.156 4.496 4.340 -0.000 0.000 0.209 96 L C 1.879 178.879 176.870 0.217 0.000 1.084 96 L CA 1.023 55.992 54.840 0.216 0.000 0.816 96 L CB -0.249 41.895 42.059 0.142 0.000 0.967 96 L HN -0.068 nan 8.230 nan 0.000 0.460 97 K N 0.066 120.535 120.400 0.114 0.000 2.160 97 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 97 K C -0.587 176.037 176.600 0.040 0.000 1.047 97 K CA 1.538 57.866 56.287 0.068 0.000 0.930 97 K CB -1.018 31.509 32.500 0.044 0.000 0.720 97 K HN 0.302 nan 8.250 nan 0.000 0.450 98 P HA -0.055 nan 4.420 nan 0.000 0.233 98 P C 0.317 177.607 177.300 -0.016 0.000 1.167 98 P CA 0.850 63.959 63.100 0.016 0.000 0.770 98 P CB 0.339 32.055 31.700 0.026 0.000 0.837 99 L N -2.884 118.328 121.223 -0.019 0.000 2.858 99 L HA 0.379 4.719 4.340 -0.000 0.000 0.251 99 L C 1.515 178.112 176.870 -0.455 0.000 1.149 99 L CA 0.725 55.444 54.840 -0.202 0.000 0.955 99 L CB -0.771 41.219 42.059 -0.115 0.000 1.289 99 L HN 0.113 nan 8.230 nan 0.000 0.542 100 G N 0.757 109.429 108.800 -0.214 0.000 2.972 100 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 100 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 100 G C 0.764 175.629 174.900 -0.058 0.000 1.506 100 G CA 0.186 45.170 45.100 -0.193 0.000 1.016 100 G HN 0.169 nan 8.290 nan 0.000 0.563 101 F N -0.776 119.160 119.950 -0.024 0.000 2.577 101 F HA -0.297 4.230 4.527 -0.000 0.000 0.674 101 F C 1.640 177.423 175.800 -0.027 0.000 0.487 101 F CA 1.994 59.976 58.000 -0.029 0.000 0.689 101 F CB -1.224 37.754 39.000 -0.037 0.000 1.596 101 F HN 0.414 nan 8.300 nan 0.000 0.261 102 L N 1.936 123.269 121.223 0.184 0.000 2.437 102 L HA 0.254 4.594 4.340 -0.000 0.000 0.243 102 L C -0.566 176.333 176.870 0.048 0.000 1.346 102 L CA 0.538 55.433 54.840 0.090 0.000 1.233 102 L CB -0.600 41.504 42.059 0.075 0.000 1.436 102 L HN 0.163 nan 8.230 nan 0.000 0.416 103 T N 0.006 114.581 114.554 0.035 0.000 3.566 103 T HA 0.143 4.493 4.350 -0.000 0.000 0.330 103 T C -0.329 174.374 174.700 0.005 0.000 0.877 103 T CA -0.710 61.395 62.100 0.009 0.000 1.030 103 T CB 1.361 70.221 68.868 -0.014 0.000 1.033 103 T HN 0.158 nan 8.240 nan 0.000 0.463 104 R N 3.064 123.568 120.500 0.006 0.000 2.404 104 R HA 0.040 4.380 4.340 -0.000 0.000 0.315 104 R C -0.250 176.049 176.300 -0.002 0.000 1.032 104 R CA -0.195 55.907 56.100 0.004 0.000 0.992 104 R CB 0.197 30.500 30.300 0.006 0.000 0.959 104 R HN 0.666 nan 8.270 nan 0.000 0.428 105 D N 3.866 124.262 120.400 -0.006 0.000 2.359 105 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 105 D C 0.647 176.943 176.300 -0.007 0.000 1.264 105 D CA 0.105 54.098 54.000 -0.011 0.000 0.911 105 D CB 1.020 41.810 40.800 -0.017 0.000 1.056 105 D HN 0.585 nan 8.370 nan 0.000 0.499 106 A N 5.409 128.225 122.820 -0.006 0.000 2.131 106 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 106 A C 1.192 178.774 177.584 -0.003 0.000 1.158 106 A CA 0.565 52.600 52.037 -0.003 0.000 0.665 106 A CB -0.203 18.795 19.000 -0.003 0.000 0.795 106 A HN 0.622 nan 8.150 nan 0.000 0.460 107 R N -0.042 120.454 120.500 -0.007 0.000 2.488 107 R HA 0.259 4.599 4.340 -0.000 0.000 0.317 107 R C -0.925 175.373 176.300 -0.004 0.000 0.941 107 R CA 0.195 56.291 56.100 -0.007 0.000 1.076 107 R CB 0.025 30.318 30.300 -0.011 0.000 0.917 107 R HN 0.177 nan 8.270 nan 0.000 0.407 108 V N 2.633 122.547 119.914 -0.001 0.000 3.159 108 V HA 0.175 4.295 4.120 -0.000 0.000 0.308 108 V C 0.113 176.208 176.094 0.003 0.000 1.190 108 V CA -1.160 61.141 62.300 0.001 0.000 1.037 108 V CB 2.255 34.081 31.823 0.004 0.000 1.060 108 V HN 0.423 nan 8.190 nan 0.000 0.437 109 V N 1.746 121.662 119.914 0.004 0.000 2.720 109 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 109 V C 0.566 176.665 176.094 0.009 0.000 1.071 109 V CA 0.502 62.805 62.300 0.006 0.000 1.199 109 V CB 0.457 32.285 31.823 0.009 0.000 0.900 109 V HN 0.955 nan 8.190 nan 0.000 0.494 110 E N 5.320 125.526 120.200 0.010 0.000 2.283 110 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 110 E C 0.383 176.993 176.600 0.018 0.000 1.027 110 E CA -0.886 55.521 56.400 0.012 0.000 0.843 110 E CB 0.686 30.392 29.700 0.010 0.000 1.062 110 E HN 0.585 nan 8.360 nan 0.000 0.401 111 R N 3.515 124.028 120.500 0.021 0.000 2.698 111 R HA -0.042 4.298 4.340 -0.000 0.000 0.266 111 R C -0.251 176.071 176.300 0.036 0.000 1.026 111 R CA 0.094 56.212 56.100 0.029 0.000 1.102 111 R CB 0.606 30.926 30.300 0.034 0.000 0.978 111 R HN 0.400 nan 8.270 nan 0.000 0.436 112 K N 4.561 124.987 120.400 0.043 0.000 2.171 112 K HA 0.057 4.377 4.320 -0.000 0.000 0.274 112 K C -0.831 175.815 176.600 0.076 0.000 1.110 112 K CA -0.101 56.217 56.287 0.052 0.000 0.952 112 K CB 0.003 32.534 32.500 0.052 0.000 1.309 112 K HN 0.330 nan 8.250 nan 0.000 0.414 113 K N 3.260 123.700 120.400 0.067 0.000 2.295 113 K HA 0.080 4.400 4.320 -0.000 0.000 0.270 113 K C 0.146 176.811 176.600 0.108 0.000 1.011 113 K CA -0.288 56.060 56.287 0.101 0.000 0.953 113 K CB 0.184 32.684 32.500 -0.000 0.000 0.956 113 K HN 0.394 nan 8.250 nan 0.000 0.477 114 Y N -0.785 119.505 120.300 -0.016 0.000 2.258 114 Y HA 0.361 4.911 4.550 -0.000 0.000 0.345 114 Y C 1.550 177.424 175.900 -0.043 0.000 1.303 114 Y CA -0.285 57.798 58.100 -0.029 0.000 1.537 114 Y CB 0.187 38.632 38.460 -0.025 0.000 1.383 114 Y HN 0.697 nan 8.280 nan 0.000 0.606 115 G N 0.042 108.797 108.800 -0.075 0.000 2.900 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 115 G C 0.346 175.139 174.900 -0.179 0.000 1.293 115 G CA 0.440 45.426 45.100 -0.191 0.000 0.792 115 G HN 0.584 nan 8.290 nan 0.000 0.527 116 K N 0.072 120.380 120.400 -0.154 0.000 2.362 116 K HA 0.610 4.930 4.320 -0.000 0.000 0.245 116 K C 0.973 177.506 176.600 -0.111 0.000 1.040 116 K CA -0.516 55.703 56.287 -0.113 0.000 0.961 116 K CB 0.093 32.563 32.500 -0.051 0.000 1.252 116 K HN 0.354 nan 8.250 nan 0.000 0.503 117 H N 0.335 119.409 119.070 0.007 0.000 2.654 117 H HA 0.234 4.790 4.556 -0.000 0.000 0.264 117 H C -0.189 175.148 175.328 0.015 0.000 0.954 117 H CA 0.537 56.594 56.048 0.015 0.000 1.199 117 H CB 0.825 30.596 29.762 0.014 0.000 1.446 117 H HN 0.342 nan 8.280 nan 0.000 0.516 118 K N -0.572 119.906 120.400 0.130 0.000 3.506 118 K HA 0.352 4.672 4.320 -0.000 0.000 0.166 118 K C 0.212 176.841 176.600 0.047 0.000 1.003 118 K CA 0.524 56.858 56.287 0.079 0.000 0.832 118 K CB 1.497 34.037 32.500 0.068 0.000 0.733 118 K HN 0.093 nan 8.250 nan 0.000 0.471 119 A N 0.580 123.421 122.820 0.035 0.000 3.995 119 A HA -0.313 4.007 4.320 -0.000 0.000 0.247 119 A C 1.406 178.993 177.584 0.005 0.000 0.802 119 A CA 1.986 54.033 52.037 0.017 0.000 1.413 119 A CB -0.911 18.101 19.000 0.020 0.000 1.038 119 A HN 0.466 nan 8.150 nan 0.000 0.728 120 R N -3.190 117.321 120.500 0.018 0.000 3.578 120 R HA 0.158 4.498 4.340 -0.000 0.000 0.131 120 R C 0.641 176.961 176.300 0.034 0.000 0.722 120 R CA -0.194 55.914 56.100 0.014 0.000 1.328 120 R CB -0.056 30.251 30.300 0.011 0.000 1.650 120 R HN 0.237 nan 8.270 nan 0.000 0.485 121 R N 3.441 123.974 120.500 0.056 0.000 3.716 121 R HA 0.037 4.377 4.340 -0.000 0.000 0.303 121 R C -0.885 175.498 176.300 0.138 0.000 0.831 121 R CA 0.095 56.247 56.100 0.087 0.000 0.969 121 R CB -1.178 29.175 30.300 0.089 0.000 0.957 121 R HN 0.260 nan 8.270 nan 0.000 0.374 122 A N 7.060 129.937 122.820 0.095 0.000 2.425 122 A HA 0.364 4.684 4.320 -0.000 0.000 0.249 122 A C -1.838 175.851 177.584 0.175 0.000 1.084 122 A CA -1.148 50.938 52.037 0.082 0.000 0.781 122 A CB 0.021 19.049 19.000 0.047 0.000 1.019 122 A HN 0.523 nan 8.150 nan 0.000 0.490 123 P HA 0.093 nan 4.420 nan 0.000 0.268 123 P C -0.430 177.013 177.300 0.237 0.000 1.205 123 P CA -0.019 63.223 63.100 0.238 0.000 0.771 123 P CB 0.608 32.322 31.700 0.024 0.000 0.858 124 Q N 3.006 122.943 119.800 0.229 0.000 2.272 124 Q HA 0.468 4.808 4.340 -0.000 0.000 0.192 124 Q C -0.582 175.616 176.000 0.331 0.000 1.059 124 Q CA -0.349 55.583 55.803 0.216 0.000 1.084 124 Q CB 0.581 29.337 28.738 0.031 0.000 1.139 124 Q HN 0.606 nan 8.270 nan 0.000 0.593 125 Y N -3.285 117.027 120.300 0.020 0.000 2.953 125 Y HA 0.622 5.172 4.550 -0.000 0.000 0.321 125 Y C -1.031 174.875 175.900 0.009 0.000 1.514 125 Y CA -0.627 57.481 58.100 0.014 0.000 1.091 125 Y CB 0.551 39.016 38.460 0.008 0.000 1.700 125 Y HN 0.953 nan 8.280 nan 0.000 0.436 126 S N -0.882 114.924 115.700 0.177 0.000 2.874 126 S HA 0.470 4.940 4.470 -0.000 0.000 0.318 126 S C -0.910 173.781 174.600 0.151 0.000 1.109 126 S CA -1.097 57.139 58.200 0.060 0.000 0.878 126 S CB 0.865 64.094 63.200 0.048 0.000 1.307 126 S HN 0.612 nan 8.310 nan 0.000 0.592 127 K N 0.898 121.342 120.400 0.074 0.000 4.444 127 K HA -0.171 4.149 4.320 -0.000 0.000 0.268 127 K C 0.206 176.874 176.600 0.113 0.000 0.708 127 K CA 0.670 57.000 56.287 0.072 0.000 0.558 127 K CB -1.366 31.163 32.500 0.049 0.000 2.122 127 K HN 0.489 nan 8.250 nan 0.000 0.395 128 R N 0.000 120.605 120.500 0.174 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.211 56.100 0.185 0.000 0.921 128 R CB 0.000 30.520 30.300 0.366 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535