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 3cxg_1_A DATA FIRST_RESID 9 DATA SEQUENCE SGRENLYFQG QSIYIELKNT GSLNQVFSSX QNSSIVIKFG AVWCKPCNKI DATA SEQUENCE KEYFKNQLNY YYVTLVDIDV DIHPKLNDQH NIKALPTFEF YFNLNNEWVL DATA SEQUENCE VHTVEGANQN DIEKAFQKYC LEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.604 174.600 0.006 0.000 1.055 9 S CA 0.000 58.204 58.200 0.006 0.000 1.107 9 S CB 0.000 63.203 63.200 0.005 0.000 0.593 10 G N 0.979 109.782 108.800 0.006 0.000 2.576 10 G HA2 0.729 4.689 3.960 -0.000 0.000 0.290 10 G HA3 0.729 4.689 3.960 -0.000 0.000 0.290 10 G C -1.730 173.173 174.900 0.004 0.000 1.442 10 G CA -0.690 44.413 45.100 0.005 0.000 0.792 10 G HN 0.689 nan 8.290 nan 0.000 0.491 11 R N 0.191 120.693 120.500 0.003 0.000 2.670 11 R HA 0.652 4.992 4.340 -0.000 0.000 0.289 11 R C -0.944 175.352 176.300 -0.006 0.000 0.965 11 R CA -0.778 55.322 56.100 0.001 0.000 0.899 11 R CB 2.376 32.678 30.300 0.003 0.000 1.173 11 R HN 0.420 nan 8.270 nan 0.000 0.456 12 E N 1.564 121.757 120.200 -0.013 0.000 2.343 12 E HA 0.334 4.684 4.350 -0.000 0.000 0.270 12 E C -0.992 175.592 176.600 -0.027 0.000 0.895 12 E CA -0.972 55.409 56.400 -0.032 0.000 0.767 12 E CB 2.149 31.813 29.700 -0.059 0.000 1.248 12 E HN 0.414 nan 8.360 nan 0.000 0.440 13 N N 1.855 120.533 118.700 -0.038 0.000 2.446 13 N HA 0.347 5.087 4.740 -0.000 0.000 0.265 13 N C -0.844 174.633 175.510 -0.054 0.000 0.975 13 N CA -0.551 52.488 53.050 -0.018 0.000 0.928 13 N CB 1.283 39.772 38.487 0.003 0.000 1.160 13 N HN 0.163 nan 8.380 nan 0.000 0.495 14 L N 2.776 123.962 121.223 -0.063 0.000 2.317 14 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 14 L C -0.483 176.330 176.870 -0.096 0.000 1.024 14 L CA -0.745 53.963 54.840 -0.220 0.000 0.810 14 L CB 0.646 42.428 42.059 -0.461 0.000 1.240 14 L HN 0.412 nan 8.230 nan 0.000 0.427 15 Y N 3.423 123.576 120.300 -0.245 0.000 2.364 15 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 15 Y C -1.580 174.219 175.900 -0.167 0.000 0.975 15 Y CA -1.775 56.277 58.100 -0.080 0.000 1.089 15 Y CB 1.200 39.686 38.460 0.044 0.000 1.192 15 Y HN 0.376 nan 8.280 nan 0.000 0.454 16 F N 4.258 124.122 119.950 -0.145 0.000 2.495 16 F HA 0.483 5.010 4.527 0.000 0.000 0.327 16 F C -0.476 175.080 175.800 -0.407 0.000 1.103 16 F CA -0.683 57.176 58.000 -0.235 0.000 0.949 16 F CB 2.116 41.084 39.000 -0.054 0.000 1.142 16 F HN 0.413 nan 8.300 nan 0.000 0.457 17 Q N 2.518 122.204 119.800 -0.189 0.000 2.490 17 Q HA 0.560 4.900 4.340 -0.000 0.000 0.255 17 Q C 0.175 176.144 176.000 -0.053 0.000 0.997 17 Q CA 0.155 55.857 55.803 -0.169 0.000 0.709 17 Q CB 1.165 29.719 28.738 -0.306 0.000 1.255 17 Q HN 0.923 nan 8.270 nan 0.000 0.486 18 G N 3.068 111.869 108.800 0.002 0.000 2.556 18 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.283 18 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.283 18 G C 0.474 175.431 174.900 0.094 0.000 1.177 18 G CA 0.533 45.653 45.100 0.032 0.000 0.978 18 G HN 0.766 nan 8.290 nan 0.000 0.554 19 Q N -0.025 119.856 119.800 0.135 0.000 2.403 19 Q HA 0.462 4.802 4.340 -0.000 0.000 0.203 19 Q C 1.050 177.161 176.000 0.186 0.000 0.932 19 Q CA 0.995 56.908 55.803 0.184 0.000 0.945 19 Q CB 0.164 28.994 28.738 0.155 0.000 1.045 19 Q HN 0.451 nan 8.270 nan 0.000 0.511 20 S N 0.984 116.753 115.700 0.115 0.000 2.580 20 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 20 S C -0.193 174.364 174.600 -0.071 0.000 1.329 20 S CA -0.325 57.890 58.200 0.025 0.000 1.036 20 S CB 0.654 63.831 63.200 -0.039 0.000 0.919 20 S HN 0.294 nan 8.310 nan 0.000 0.515 21 I N 2.240 122.723 120.570 -0.146 0.000 2.582 21 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 21 I C -1.324 174.669 176.117 -0.206 0.000 1.066 21 I CA -0.769 60.352 61.300 -0.298 0.000 1.053 21 I CB 1.844 39.622 38.000 -0.369 0.000 1.241 21 I HN 0.633 nan 8.210 nan 0.000 0.421 22 Y N 7.469 127.569 120.300 -0.332 0.000 2.409 22 Y HA 0.770 5.319 4.550 -0.000 0.000 0.343 22 Y C -1.382 174.423 175.900 -0.157 0.000 0.973 22 Y CA -0.897 57.073 58.100 -0.217 0.000 1.064 22 Y CB 1.616 39.994 38.460 -0.137 0.000 1.207 22 Y HN 0.491 nan 8.280 nan 0.000 0.452 23 I N 5.761 125.838 120.570 -0.822 0.000 2.656 23 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 23 I C -1.668 173.981 176.117 -0.780 0.000 1.144 23 I CA -0.660 60.244 61.300 -0.661 0.000 1.038 23 I CB 1.964 39.741 38.000 -0.373 0.000 1.244 23 I HN 0.840 nan 8.210 nan 0.000 0.420 24 E N 7.359 127.251 120.200 -0.513 0.000 2.055 24 E HA 0.253 4.603 4.350 -0.000 0.000 0.274 24 E C -1.412 175.081 176.600 -0.178 0.000 0.949 24 E CA -0.849 55.368 56.400 -0.305 0.000 0.775 24 E CB 1.421 31.061 29.700 -0.099 0.000 1.097 24 E HN 0.622 nan 8.360 nan 0.000 0.404 25 L N 5.404 126.514 121.223 -0.188 0.000 2.462 25 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 25 L C 0.754 177.666 176.870 0.069 0.000 1.166 25 L CA 0.711 55.458 54.840 -0.156 0.000 0.880 25 L CB 0.564 42.405 42.059 -0.364 0.000 1.142 25 L HN 0.599 nan 8.230 nan 0.000 0.473 26 K N 2.918 123.355 120.400 0.062 0.000 2.168 26 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 26 K C -0.130 176.583 176.600 0.188 0.000 1.049 26 K CA 0.373 56.725 56.287 0.107 0.000 0.974 26 K CB 0.285 32.803 32.500 0.030 0.000 0.792 26 K HN 0.625 nan 8.250 nan 0.000 0.463 27 N N 0.833 119.636 118.700 0.172 0.000 2.354 27 N HA 0.101 4.841 4.740 -0.000 0.000 0.287 27 N C 0.047 175.654 175.510 0.162 0.000 1.016 27 N CA -0.112 53.036 53.050 0.164 0.000 0.871 27 N CB 2.045 40.566 38.487 0.057 0.000 1.299 27 N HN -0.150 nan 8.380 nan 0.000 0.482 28 T N 1.658 116.366 114.554 0.257 0.000 2.699 28 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 28 T C 1.862 176.567 174.700 0.010 0.000 1.036 28 T CA 1.977 64.155 62.100 0.131 0.000 1.147 28 T CB -0.281 68.713 68.868 0.210 0.000 0.862 28 T HN 0.757 nan 8.240 nan 0.000 0.446 29 G N 0.511 109.327 108.800 0.026 0.000 2.470 29 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 29 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 29 G C 1.770 176.660 174.900 -0.016 0.000 1.121 29 G CA 0.980 46.081 45.100 0.003 0.000 0.766 29 G HN 0.513 nan 8.290 nan 0.000 0.553 30 S N 0.095 115.779 115.700 -0.027 0.000 2.447 30 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 30 S C 2.093 176.655 174.600 -0.063 0.000 1.006 30 S CA 0.557 58.731 58.200 -0.044 0.000 0.957 30 S CB -0.124 63.044 63.200 -0.054 0.000 0.773 30 S HN 0.264 nan 8.310 nan 0.000 0.507 31 L N 3.012 124.184 121.223 -0.085 0.000 2.013 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 31 L C 1.847 178.731 176.870 0.024 0.000 1.073 31 L CA 1.703 56.505 54.840 -0.063 0.000 0.753 31 L CB -0.852 41.135 42.059 -0.119 0.000 0.890 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 N N -0.651 118.032 118.700 -0.028 0.000 2.094 32 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 32 N C 1.780 177.310 175.510 0.033 0.000 1.023 32 N CA 1.293 54.330 53.050 -0.021 0.000 0.857 32 N CB -0.232 38.239 38.487 -0.027 0.000 1.013 32 N HN 0.469 nan 8.380 nan 0.000 0.426 33 Q N 0.342 120.149 119.800 0.012 0.000 2.123 33 Q HA 0.035 4.375 4.340 -0.000 0.000 0.199 33 Q C 2.300 178.297 176.000 -0.005 0.000 0.966 33 Q CA 0.421 56.231 55.803 0.011 0.000 0.845 33 Q CB -0.599 28.137 28.738 -0.004 0.000 0.907 33 Q HN 0.209 nan 8.270 nan 0.000 0.439 34 V N 0.399 120.284 119.914 -0.048 0.000 2.332 34 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 34 V C 1.875 177.824 176.094 -0.242 0.000 1.055 34 V CA 1.554 63.757 62.300 -0.162 0.000 1.038 34 V CB -0.631 31.041 31.823 -0.251 0.000 0.651 34 V HN 0.202 nan 8.190 nan 0.000 0.450 35 F N -0.000 119.770 119.950 -0.300 0.000 2.502 35 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 35 F C 2.361 178.168 175.800 0.011 0.000 1.111 35 F CA 0.983 58.720 58.000 -0.439 0.000 1.445 35 F CB -0.159 38.427 39.000 -0.690 0.000 1.081 35 F HN 0.034 nan 8.300 nan 0.000 0.558 36 S N -1.266 114.536 115.700 0.170 0.000 2.603 36 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 36 S C 1.058 175.757 174.600 0.164 0.000 0.967 36 S CA 0.081 58.394 58.200 0.188 0.000 0.920 36 S CB -0.155 63.113 63.200 0.113 0.000 0.773 36 S HN 0.210 nan 8.310 nan 0.000 0.529 40 N N 0.510 119.242 118.700 0.052 0.000 2.425 40 N HA 0.352 5.092 4.740 -0.000 0.000 0.268 40 N C -0.180 175.352 175.510 0.037 0.000 0.991 40 N CA 0.223 53.301 53.050 0.047 0.000 0.931 40 N CB 1.714 40.239 38.487 0.063 0.000 1.130 40 N HN 0.078 nan 8.380 nan 0.000 0.493 41 S N 0.237 115.866 115.700 -0.118 0.000 2.423 41 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 41 S C 0.877 175.205 174.600 -0.454 0.000 1.014 41 S CA 0.640 58.584 58.200 -0.425 0.000 0.965 41 S CB 0.053 62.824 63.200 -0.715 0.000 0.785 41 S HN 0.565 nan 8.310 nan 0.000 0.495 42 S N 0.762 116.361 115.700 -0.169 0.000 2.433 42 S HA 0.602 5.072 4.470 -0.000 0.000 0.310 42 S C -0.670 173.992 174.600 0.103 0.000 1.097 42 S CA -0.741 57.501 58.200 0.070 0.000 1.103 42 S CB 0.174 63.525 63.200 0.252 0.000 0.992 42 S HN 0.217 nan 8.310 nan 0.000 0.469 43 I N 4.865 125.492 120.570 0.095 0.000 2.433 43 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 43 I C -0.921 175.226 176.117 0.051 0.000 1.001 43 I CA -0.951 60.269 61.300 -0.134 0.000 1.119 43 I CB 2.147 39.709 38.000 -0.730 0.000 1.289 43 I HN 0.331 nan 8.210 nan 0.000 0.438 44 V N 7.160 127.072 119.914 -0.004 0.000 2.448 44 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 44 V C -0.077 176.093 176.094 0.126 0.000 1.025 44 V CA -0.511 61.756 62.300 -0.055 0.000 0.859 44 V CB 1.866 33.505 31.823 -0.306 0.000 0.988 44 V HN 0.469 nan 8.190 nan 0.000 0.431 45 I N 4.551 125.150 120.570 0.048 0.000 2.377 45 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 45 I C 0.018 175.935 176.117 -0.333 0.000 0.987 45 I CA -0.532 60.694 61.300 -0.123 0.000 1.185 45 I CB 1.597 39.473 38.000 -0.207 0.000 1.341 45 I HN 0.470 nan 8.210 nan 0.000 0.455 46 K N 6.984 126.994 120.400 -0.650 0.000 2.307 46 K HA 0.456 4.776 4.320 -0.000 0.000 0.263 46 K C -1.530 174.600 176.600 -0.784 0.000 0.973 46 K CA -0.515 55.167 56.287 -1.009 0.000 0.846 46 K CB 1.023 32.501 32.500 -1.703 0.000 1.100 46 K HN 0.343 nan 8.250 nan 0.000 0.438 47 F N 2.037 121.669 119.950 -0.529 0.000 2.405 47 F HA 0.467 4.994 4.527 0.000 0.000 0.355 47 F C 1.098 176.674 175.800 -0.373 0.000 1.121 47 F CA -0.019 57.768 58.000 -0.356 0.000 1.112 47 F CB 1.817 40.664 39.000 -0.255 0.000 1.126 47 F HN 0.666 nan 8.300 nan 0.000 0.481 48 G N 0.919 109.618 108.800 -0.168 0.000 2.782 48 G HA2 0.821 4.781 3.960 -0.000 0.000 0.304 48 G HA3 0.821 4.781 3.960 -0.000 0.000 0.304 48 G C -2.120 172.622 174.900 -0.263 0.000 1.315 48 G CA -0.678 44.278 45.100 -0.240 0.000 0.791 48 G HN 0.834 nan 8.290 nan 0.000 0.519 49 A N -1.403 121.157 122.820 -0.433 0.000 2.574 49 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 49 A C 0.809 178.041 177.584 -0.585 0.000 1.062 49 A CA -0.044 51.652 52.037 -0.569 0.000 0.686 49 A CB 1.248 19.623 19.000 -1.041 0.000 1.285 49 A HN 1.276 nan 8.150 nan 0.000 0.403 50 V N 1.164 120.865 119.914 -0.355 0.000 2.324 50 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 50 V C 2.115 178.132 176.094 -0.128 0.000 1.060 50 V CA 2.721 64.930 62.300 -0.152 0.000 1.042 50 V CB -0.810 31.014 31.823 0.001 0.000 0.650 50 V HN 0.977 nan 8.190 nan 0.000 0.450 51 W N -1.301 120.006 121.300 0.011 0.000 3.003 51 W HA 0.205 4.865 4.660 -0.000 0.000 0.257 51 W C 1.149 177.676 176.519 0.013 0.000 1.308 51 W CA -0.365 56.987 57.345 0.011 0.000 1.529 51 W CB -1.077 28.387 29.460 0.007 0.000 1.115 51 W HN 0.359 nan 8.180 nan 0.000 0.659 52 C N 5.193 124.181 119.300 -0.520 0.000 2.464 52 C HA 0.190 4.649 4.460 -0.000 0.000 0.370 52 C C 2.121 177.029 174.990 -0.137 0.000 1.267 52 C CA -0.164 58.591 59.018 -0.439 0.000 1.781 52 C CB -0.020 27.198 27.740 -0.870 0.000 2.431 52 C HN 0.462 nan 8.230 nan 0.000 0.556 53 K N 6.211 126.616 120.400 0.008 0.000 2.001 53 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 53 K C -0.610 175.995 176.600 0.008 0.000 1.048 53 K CA 1.821 58.124 56.287 0.026 0.000 0.932 53 K CB -0.527 32.010 32.500 0.063 0.000 0.715 53 K HN 0.656 nan 8.250 nan 0.000 0.437 54 P HA -0.094 nan 4.420 nan 0.000 0.220 54 P C 1.048 178.357 177.300 0.013 0.000 1.148 54 P CA 1.080 64.195 63.100 0.025 0.000 0.803 54 P CB -0.130 31.593 31.700 0.039 0.000 0.782 55 C N -0.035 119.229 119.300 -0.059 0.000 2.429 55 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 55 C C 2.676 177.648 174.990 -0.031 0.000 1.262 55 C CA 0.694 59.657 59.018 -0.091 0.000 1.733 55 C CB -1.953 25.656 27.740 -0.219 0.000 2.010 55 C HN 0.334 nan 8.230 nan 0.000 0.483 56 N N 0.867 119.548 118.700 -0.031 0.000 2.216 56 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 56 N C 1.713 177.253 175.510 0.051 0.000 1.017 56 N CA 0.895 53.950 53.050 0.008 0.000 0.861 56 N CB -0.270 38.217 38.487 0.001 0.000 0.986 56 N HN 0.625 nan 8.380 nan 0.000 0.428 57 K N 0.836 121.268 120.400 0.052 0.000 2.152 57 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 57 K C 1.413 178.079 176.600 0.110 0.000 1.048 57 K CA 1.042 57.370 56.287 0.068 0.000 0.933 57 K CB -0.077 32.455 32.500 0.053 0.000 0.721 57 K HN 0.307 nan 8.250 nan 0.000 0.447 58 I N -1.322 119.346 120.570 0.163 0.000 4.025 58 I HA 0.033 4.203 4.170 -0.000 0.000 0.336 58 I C 1.614 177.943 176.117 0.353 0.000 1.390 58 I CA -0.171 61.302 61.300 0.289 0.000 1.099 58 I CB 0.107 38.351 38.000 0.406 0.000 1.049 58 I HN -0.085 nan 8.210 nan 0.000 0.394 59 K N 1.468 122.003 120.400 0.224 0.000 2.057 59 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 59 K C 1.776 178.503 176.600 0.212 0.000 1.049 59 K CA 1.913 58.329 56.287 0.216 0.000 0.931 59 K CB -0.230 32.344 32.500 0.123 0.000 0.714 59 K HN 0.307 nan 8.250 nan 0.000 0.440 60 E N 0.625 120.918 120.200 0.155 0.000 2.046 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 60 E C 1.939 178.607 176.600 0.113 0.000 0.982 60 E CA 0.991 57.444 56.400 0.089 0.000 0.800 60 E CB -0.463 29.278 29.700 0.069 0.000 0.756 60 E HN 0.470 nan 8.360 nan 0.000 0.449 61 Y N -0.008 120.346 120.300 0.090 0.000 2.102 61 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 61 Y C 1.968 177.938 175.900 0.116 0.000 1.178 61 Y CA 2.248 60.400 58.100 0.087 0.000 1.146 61 Y CB -0.689 37.820 38.460 0.081 0.000 0.968 61 Y HN 0.214 nan 8.280 nan 0.000 0.504 62 F N 1.867 121.759 119.950 -0.097 0.000 2.102 62 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 62 F C 2.284 177.997 175.800 -0.146 0.000 1.105 62 F CA 2.432 60.371 58.000 -0.102 0.000 1.239 62 F CB -0.487 38.694 39.000 0.301 0.000 0.991 62 F HN 0.158 nan 8.300 nan 0.000 0.474 63 K N -0.649 119.624 120.400 -0.212 0.000 2.148 63 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 63 K C 1.337 177.689 176.600 -0.414 0.000 1.050 63 K CA 1.449 57.380 56.287 -0.592 0.000 0.942 63 K CB -0.606 31.301 32.500 -0.989 0.000 0.724 63 K HN 0.195 nan 8.250 nan 0.000 0.446 64 N N 1.211 119.750 118.700 -0.269 0.000 2.571 64 N HA -0.054 4.686 4.740 -0.000 0.000 0.189 64 N C 1.247 176.650 175.510 -0.178 0.000 1.154 64 N CA 0.521 53.468 53.050 -0.171 0.000 0.907 64 N CB 0.149 38.620 38.487 -0.026 0.000 0.977 64 N HN 0.296 nan 8.380 nan 0.000 0.449 65 Q N 0.062 119.676 119.800 -0.311 0.000 2.369 65 Q HA 0.025 4.364 4.340 -0.000 0.000 0.206 65 Q C 1.670 177.611 176.000 -0.100 0.000 0.963 65 Q CA 0.223 55.882 55.803 -0.241 0.000 0.894 65 Q CB -0.064 28.259 28.738 -0.691 0.000 0.965 65 Q HN 0.265 nan 8.270 nan 0.000 0.475 66 L N 1.203 122.296 121.223 -0.216 0.000 2.081 66 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 66 L C 1.450 178.146 176.870 -0.290 0.000 1.080 66 L CA 1.731 56.435 54.840 -0.226 0.000 0.754 66 L CB -0.753 41.109 42.059 -0.328 0.000 0.893 66 L HN 0.274 nan 8.230 nan 0.000 0.433 67 N N -2.609 115.828 118.700 -0.439 0.000 2.381 67 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 67 N C 0.904 175.954 175.510 -0.767 0.000 1.025 67 N CA 0.987 53.630 53.050 -0.678 0.000 0.888 67 N CB -0.046 37.841 38.487 -1.000 0.000 0.965 67 N HN 0.370 nan 8.380 nan 0.000 0.438 68 Y N -1.871 118.298 120.300 -0.218 0.000 2.483 68 Y HA 0.296 4.846 4.550 0.000 0.000 0.258 68 Y C -0.384 175.136 175.900 -0.634 0.000 1.083 68 Y CA -0.339 57.536 58.100 -0.375 0.000 1.283 68 Y CB 0.314 38.574 38.460 -0.333 0.000 1.178 68 Y HN -0.093 nan 8.280 nan 0.000 0.515 69 Y N -1.911 118.341 120.300 -0.079 0.000 2.512 69 Y HA 0.432 4.982 4.550 -0.000 0.000 0.348 69 Y C -1.173 174.641 175.900 -0.142 0.000 0.990 69 Y CA -2.129 55.952 58.100 -0.032 0.000 1.033 69 Y CB 0.927 39.501 38.460 0.190 0.000 1.259 69 Y HN -0.219 nan 8.280 nan 0.000 0.461 70 Y N 2.107 122.541 120.300 0.223 0.000 2.584 70 Y HA 0.464 5.014 4.550 -0.000 0.000 0.351 70 Y C 0.043 176.059 175.900 0.195 0.000 1.030 70 Y CA -0.227 57.965 58.100 0.153 0.000 1.332 70 Y CB 0.436 38.970 38.460 0.123 0.000 1.148 70 Y HN 0.327 nan 8.280 nan 0.000 0.528 71 V N 2.683 122.746 119.914 0.248 0.000 3.167 71 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 71 V C -0.907 175.218 176.094 0.052 0.000 1.379 71 V CA -0.587 61.820 62.300 0.180 0.000 1.019 71 V CB 2.759 34.733 31.823 0.252 0.000 1.115 71 V HN 0.619 nan 8.190 nan 0.000 0.442 72 T N 6.845 121.387 114.554 -0.019 0.000 2.756 72 T HA 0.609 4.959 4.350 -0.000 0.000 0.290 72 T C -0.482 174.135 174.700 -0.139 0.000 0.985 72 T CA -0.106 61.919 62.100 -0.125 0.000 0.955 72 T CB 0.516 69.260 68.868 -0.207 0.000 0.930 72 T HN 0.498 nan 8.240 nan 0.000 0.451 73 L N 3.813 124.951 121.223 -0.141 0.000 2.282 73 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 73 L C -0.376 176.415 176.870 -0.132 0.000 1.033 73 L CA -0.993 53.775 54.840 -0.120 0.000 0.807 73 L CB 1.315 43.198 42.059 -0.292 0.000 1.209 73 L HN 0.302 nan 8.230 nan 0.000 0.423 74 V N 1.808 121.707 119.914 -0.026 0.000 2.409 74 V HA 0.298 4.417 4.120 -0.000 0.000 0.291 74 V C -0.416 175.622 176.094 -0.094 0.000 1.020 74 V CA -0.635 61.558 62.300 -0.179 0.000 0.848 74 V CB 1.835 33.496 31.823 -0.271 0.000 0.990 74 V HN 0.622 nan 8.190 nan 0.000 0.430 75 D N 4.618 124.902 120.400 -0.193 0.000 2.274 75 D HA 0.493 5.132 4.640 -0.000 0.000 0.239 75 D C -0.711 175.416 176.300 -0.289 0.000 1.104 75 D CA -0.108 53.795 54.000 -0.162 0.000 0.840 75 D CB 1.471 42.257 40.800 -0.023 0.000 1.100 75 D HN 0.423 nan 8.370 nan 0.000 0.477 76 I N 2.793 123.128 120.570 -0.392 0.000 2.411 76 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 76 I C 0.083 176.113 176.117 -0.146 0.000 1.012 76 I CA -0.867 60.220 61.300 -0.354 0.000 1.119 76 I CB 1.751 39.333 38.000 -0.696 0.000 1.261 76 I HN 0.128 nan 8.210 nan 0.000 0.448 77 D N 5.935 126.346 120.400 0.018 0.000 2.346 77 D HA 0.035 4.675 4.640 -0.000 0.000 0.260 77 D C 1.244 177.609 176.300 0.109 0.000 1.252 77 D CA -0.081 53.937 54.000 0.031 0.000 0.895 77 D CB 1.713 42.529 40.800 0.027 0.000 1.097 77 D HN 0.442 nan 8.370 nan 0.000 0.489 78 V N 1.551 121.517 119.914 0.088 0.000 2.759 78 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 78 V C 1.168 177.333 176.094 0.117 0.000 1.080 78 V CA 1.232 63.617 62.300 0.143 0.000 1.101 78 V CB -0.137 31.763 31.823 0.129 0.000 0.698 78 V HN 0.337 nan 8.190 nan 0.000 0.477 79 D N 0.483 120.942 120.400 0.098 0.000 2.289 79 D HA 0.146 4.786 4.640 -0.000 0.000 0.207 79 D C 2.062 178.367 176.300 0.007 0.000 0.966 79 D CA 1.178 55.232 54.000 0.091 0.000 0.868 79 D CB 0.245 41.139 40.800 0.156 0.000 0.943 79 D HN 0.522 nan 8.370 nan 0.000 0.514 80 I N 0.173 120.709 120.570 -0.057 0.000 2.584 80 I HA -0.113 4.057 4.170 -0.000 0.000 0.255 80 I C 0.645 176.511 176.117 -0.418 0.000 1.145 80 I CA 0.828 61.966 61.300 -0.271 0.000 1.462 80 I CB 0.116 37.880 38.000 -0.393 0.000 1.102 80 I HN -0.025 nan 8.210 nan 0.000 0.433 81 H N 1.380 120.459 119.070 0.016 0.000 2.355 81 H HA 0.229 4.785 4.556 -0.000 0.000 0.232 81 H C -1.761 173.594 175.328 0.046 0.000 1.422 81 H CA -1.449 54.611 56.048 0.021 0.000 1.261 81 H CB 0.216 29.980 29.762 0.002 0.000 1.595 81 H HN 0.170 nan 8.280 nan 0.000 0.529 82 P HA -0.128 nan 4.420 nan 0.000 0.218 82 P C 1.320 178.670 177.300 0.082 0.000 1.149 82 P CA 0.877 64.027 63.100 0.083 0.000 0.817 82 P CB 0.592 32.322 31.700 0.050 0.000 0.785 83 K N -0.176 120.276 120.400 0.086 0.000 2.057 83 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 83 K C 2.331 178.995 176.600 0.106 0.000 1.049 83 K CA 1.172 57.507 56.287 0.079 0.000 0.931 83 K CB -0.583 31.961 32.500 0.074 0.000 0.714 83 K HN 0.173 nan 8.250 nan 0.000 0.440 84 L N 0.647 121.956 121.223 0.143 0.000 2.072 84 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 84 L C 2.286 179.246 176.870 0.150 0.000 1.079 84 L CA 1.098 56.046 54.840 0.180 0.000 0.752 84 L CB -0.615 41.521 42.059 0.129 0.000 0.906 84 L HN 0.270 nan 8.230 nan 0.000 0.436 85 N N 0.324 119.092 118.700 0.112 0.000 2.049 85 N HA -0.264 4.476 4.740 -0.000 0.000 0.198 85 N C 1.444 176.924 175.510 -0.050 0.000 1.030 85 N CA 2.163 55.193 53.050 -0.033 0.000 0.870 85 N CB 0.037 38.543 38.487 0.031 0.000 1.045 85 N HN 0.233 nan 8.380 nan 0.000 0.434 86 D N -0.308 120.100 120.400 0.012 0.000 2.123 86 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 86 D C 1.948 178.251 176.300 0.005 0.000 0.976 86 D CA 0.799 54.800 54.000 0.002 0.000 0.831 86 D CB -0.410 40.398 40.800 0.013 0.000 0.974 86 D HN 0.484 nan 8.370 nan 0.000 0.469 87 Q N -0.269 119.561 119.800 0.050 0.000 2.124 87 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 87 Q C 1.474 177.459 176.000 -0.025 0.000 0.977 87 Q CA 0.932 56.757 55.803 0.035 0.000 0.850 87 Q CB -0.066 28.724 28.738 0.088 0.000 0.901 87 Q HN 0.560 nan 8.270 nan 0.000 0.429 88 H N -0.490 118.513 119.070 -0.112 0.000 2.539 88 H HA 0.078 4.634 4.556 -0.000 0.000 0.267 88 H C 0.044 175.243 175.328 -0.215 0.000 0.982 88 H CA -0.154 55.793 56.048 -0.169 0.000 1.146 88 H CB 0.298 29.881 29.762 -0.297 0.000 1.382 88 H HN 0.235 nan 8.280 nan 0.000 0.577 89 N N 1.005 119.655 118.700 -0.084 0.000 2.738 89 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 89 N C -0.867 174.566 175.510 -0.129 0.000 1.047 89 N CA 0.064 53.059 53.050 -0.092 0.000 0.707 89 N CB -0.997 37.443 38.487 -0.078 0.000 0.937 89 N HN 0.218 nan 8.380 nan 0.000 0.545 90 I N 0.201 120.655 120.570 -0.194 0.000 2.533 90 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 90 I C 1.441 177.490 176.117 -0.115 0.000 1.109 90 I CA 0.374 61.535 61.300 -0.231 0.000 1.412 90 I CB 1.368 39.147 38.000 -0.369 0.000 1.396 90 I HN 0.102 nan 8.210 nan 0.000 0.543 91 K N 4.296 124.646 120.400 -0.083 0.000 2.402 91 K HA 0.488 4.808 4.320 -0.000 0.000 0.203 91 K C -0.020 176.573 176.600 -0.012 0.000 1.077 91 K CA 0.113 56.378 56.287 -0.037 0.000 1.051 91 K CB 1.083 33.564 32.500 -0.032 0.000 0.907 91 K HN 0.685 nan 8.250 nan 0.000 0.554 92 A N 0.514 123.323 122.820 -0.019 0.000 2.608 92 A HA 0.713 5.032 4.320 -0.000 0.000 0.292 92 A C -1.700 175.875 177.584 -0.014 0.000 1.066 92 A CA -0.674 51.368 52.037 0.008 0.000 0.676 92 A CB 1.065 20.075 19.000 0.016 0.000 1.277 92 A HN 0.049 nan 8.150 nan 0.000 0.413 93 L N 2.067 123.284 121.223 -0.009 0.000 2.381 93 L HA 0.558 4.897 4.340 -0.000 0.000 0.274 93 L C -2.357 174.477 176.870 -0.060 0.000 0.988 93 L CA -1.902 52.895 54.840 -0.072 0.000 0.824 93 L CB 2.609 44.592 42.059 -0.127 0.000 1.263 93 L HN 0.554 nan 8.230 nan 0.000 0.410 94 P HA 0.310 nan 4.420 nan 0.000 0.279 94 P C -0.844 176.366 177.300 -0.149 0.000 1.252 94 P CA -0.356 62.627 63.100 -0.195 0.000 0.811 94 P CB 1.443 32.948 31.700 -0.325 0.000 1.035 95 T N 1.392 115.809 114.554 -0.229 0.000 2.848 95 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 95 T C -0.756 173.796 174.700 -0.248 0.000 0.995 95 T CA -0.068 61.972 62.100 -0.100 0.000 0.970 95 T CB 0.282 69.121 68.868 -0.048 0.000 0.976 95 T HN 0.103 nan 8.240 nan 0.000 0.441 96 F N 1.936 121.913 119.950 0.045 0.000 2.427 96 F HA 0.428 4.954 4.527 -0.000 0.000 0.346 96 F C 0.907 176.699 175.800 -0.013 0.000 1.120 96 F CA -0.874 57.100 58.000 -0.043 0.000 1.033 96 F CB 1.298 40.294 39.000 -0.006 0.000 1.126 96 F HN 0.400 nan 8.300 nan 0.000 0.462 97 E N 3.486 123.734 120.200 0.081 0.000 2.151 97 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 97 E C -1.377 175.146 176.600 -0.128 0.000 0.936 97 E CA -0.680 55.751 56.400 0.051 0.000 0.777 97 E CB 1.589 31.426 29.700 0.227 0.000 1.108 97 E HN 0.386 nan 8.360 nan 0.000 0.401 98 F N 2.640 122.532 119.950 -0.097 0.000 2.404 98 F HA 0.342 4.869 4.527 -0.000 0.000 0.354 98 F C -0.392 175.356 175.800 -0.086 0.000 1.122 98 F CA -0.602 57.382 58.000 -0.027 0.000 1.080 98 F CB 0.671 39.631 39.000 -0.067 0.000 1.131 98 F HN 0.404 nan 8.300 nan 0.000 0.471 99 Y N 2.693 123.209 120.300 0.360 0.000 2.446 99 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 99 Y C -0.778 175.484 175.900 0.602 0.000 1.055 99 Y CA -1.149 57.236 58.100 0.476 0.000 1.101 99 Y CB 1.899 40.657 38.460 0.498 0.000 1.221 99 Y HN 0.455 nan 8.280 nan 0.000 0.460 100 F N 2.000 122.338 119.950 0.647 0.000 2.581 100 F HA 0.306 4.833 4.527 0.000 0.000 0.311 100 F C -0.588 175.375 175.800 0.271 0.000 1.113 100 F CA -1.028 57.240 58.000 0.447 0.000 0.935 100 F CB 1.448 40.614 39.000 0.277 0.000 1.232 100 F HN 0.443 nan 8.300 nan 0.000 0.445 101 N N 6.206 124.780 118.700 -0.211 0.000 2.401 101 N HA 0.361 5.101 4.740 -0.000 0.000 0.255 101 N C -1.587 173.870 175.510 -0.089 0.000 1.110 101 N CA 0.165 52.873 53.050 -0.569 0.000 0.949 101 N CB 0.472 38.263 38.487 -1.162 0.000 1.110 101 N HN 0.610 nan 8.380 nan 0.000 0.490 102 L N 3.317 124.532 121.223 -0.013 0.000 2.409 102 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 102 L C 0.063 176.931 176.870 -0.003 0.000 0.980 102 L CA -0.902 53.983 54.840 0.074 0.000 0.826 102 L CB 1.553 43.695 42.059 0.138 0.000 1.268 102 L HN 0.504 nan 8.230 nan 0.000 0.407 103 N N 3.145 121.841 118.700 -0.007 0.000 2.725 103 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 103 N C -0.080 175.401 175.510 -0.048 0.000 1.031 103 N CA 0.876 53.916 53.050 -0.017 0.000 0.720 103 N CB -1.088 37.401 38.487 0.004 0.000 0.930 103 N HN 0.824 nan 8.380 nan 0.000 0.543 104 N N -1.448 117.194 118.700 -0.097 0.000 2.741 104 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 104 N C -0.789 174.632 175.510 -0.149 0.000 1.115 104 N CA 1.583 54.556 53.050 -0.130 0.000 0.724 104 N CB -0.799 37.648 38.487 -0.067 0.000 1.090 104 N HN 0.739 nan 8.380 nan 0.000 0.558 105 E N -1.260 118.836 120.200 -0.173 0.000 2.340 105 E HA 0.311 4.661 4.350 -0.000 0.000 0.273 105 E C -0.664 175.845 176.600 -0.152 0.000 0.891 105 E CA -0.713 55.624 56.400 -0.104 0.000 0.757 105 E CB 1.058 30.768 29.700 0.018 0.000 1.231 105 E HN 0.094 nan 8.360 nan 0.000 0.439 106 W N 1.616 123.015 121.300 0.166 0.000 2.266 106 W HA 0.352 5.011 4.660 -0.000 0.000 0.317 106 W C -0.386 176.303 176.519 0.282 0.000 1.310 106 W CA -0.337 57.166 57.345 0.264 0.000 1.207 106 W CB 0.820 30.460 29.460 0.299 0.000 1.199 106 W HN 0.113 nan 8.180 nan 0.000 0.544 107 V N 5.526 125.803 119.914 0.604 0.000 2.588 107 V HA 0.213 4.333 4.120 -0.000 0.000 0.304 107 V C -0.500 175.851 176.094 0.428 0.000 1.042 107 V CA -1.254 61.293 62.300 0.412 0.000 0.877 107 V CB 1.548 33.532 31.823 0.268 0.000 0.996 107 V HN 0.300 nan 8.190 nan 0.000 0.425 108 L N 6.758 128.109 121.223 0.212 0.000 2.485 108 L HA 0.254 4.594 4.340 -0.000 0.000 0.279 108 L C 0.957 177.789 176.870 -0.063 0.000 1.124 108 L CA 0.640 55.369 54.840 -0.184 0.000 0.888 108 L CB 1.085 42.987 42.059 -0.262 0.000 1.217 108 L HN 0.641 nan 8.230 nan 0.000 0.464 109 V N 1.604 121.490 119.914 -0.047 0.000 3.431 109 V HA 0.358 4.478 4.120 -0.000 0.000 0.253 109 V C 0.347 176.274 176.094 -0.279 0.000 1.184 109 V CA 0.422 62.687 62.300 -0.058 0.000 1.104 109 V CB -0.725 31.143 31.823 0.076 0.000 0.799 109 V HN 0.921 nan 8.190 nan 0.000 0.462 110 H N -0.855 117.952 119.070 -0.438 0.000 3.068 110 H HA 0.653 5.209 4.556 -0.000 0.000 0.342 110 H C -1.303 173.967 175.328 -0.096 0.000 1.284 110 H CA 0.118 55.878 56.048 -0.480 0.000 1.181 110 H CB 2.003 31.063 29.762 -1.169 0.000 1.898 110 H HN 0.167 nan 8.280 nan 0.000 0.540 111 T N 2.979 117.229 114.554 -0.506 0.000 2.876 111 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 111 T C -1.048 173.440 174.700 -0.354 0.000 1.014 111 T CA -0.645 61.317 62.100 -0.230 0.000 0.986 111 T CB 1.418 70.194 68.868 -0.153 0.000 1.021 111 T HN 0.324 nan 8.240 nan 0.000 0.458 112 V N 2.880 122.828 119.914 0.055 0.000 2.531 112 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 112 V C -0.261 175.973 176.094 0.233 0.000 1.034 112 V CA -0.872 61.516 62.300 0.145 0.000 0.865 112 V CB 1.894 33.916 31.823 0.333 0.000 0.995 112 V HN 0.850 nan 8.190 nan 0.000 0.424 113 E N 2.476 122.761 120.200 0.142 0.000 2.191 113 E HA 0.717 5.066 4.350 -0.000 0.000 0.274 113 E C 0.326 177.023 176.600 0.160 0.000 0.948 113 E CA 0.069 56.549 56.400 0.134 0.000 0.802 113 E CB 2.117 31.852 29.700 0.059 0.000 1.137 113 E HN 1.101 nan 8.360 nan 0.000 0.397 114 G N 0.955 109.856 108.800 0.168 0.000 2.655 114 G HA2 0.003 3.963 3.960 -0.000 0.000 0.680 114 G HA3 0.003 3.963 3.960 -0.000 0.000 0.680 114 G C -0.249 174.800 174.900 0.248 0.000 1.302 114 G CA -0.338 44.856 45.100 0.157 0.000 0.872 114 G HN 0.624 nan 8.290 nan 0.000 0.540 115 A N -0.256 122.667 122.820 0.173 0.000 2.594 115 A HA 0.491 4.811 4.320 -0.000 0.000 0.287 115 A C 0.740 178.370 177.584 0.077 0.000 1.227 115 A CA 0.676 52.820 52.037 0.179 0.000 0.952 115 A CB -0.105 18.976 19.000 0.135 0.000 1.161 115 A HN 1.066 nan 8.150 nan 0.000 0.524 116 N N 1.283 120.017 118.700 0.057 0.000 2.406 116 N HA -0.035 4.705 4.740 -0.000 0.000 0.265 116 N C 0.804 176.277 175.510 -0.061 0.000 1.203 116 N CA 0.269 53.321 53.050 0.002 0.000 0.945 116 N CB 0.691 39.189 38.487 0.018 0.000 1.165 116 N HN 0.619 nan 8.380 nan 0.000 0.485 117 Q N 3.778 123.489 119.800 -0.148 0.000 2.124 117 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 117 Q C 0.707 176.563 176.000 -0.239 0.000 0.977 117 Q CA 1.234 56.828 55.803 -0.349 0.000 0.850 117 Q CB 0.167 28.595 28.738 -0.516 0.000 0.901 117 Q HN 0.591 nan 8.270 nan 0.000 0.429 118 N N 1.138 119.761 118.700 -0.128 0.000 2.094 118 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 118 N C 1.177 176.676 175.510 -0.017 0.000 1.023 118 N CA 1.638 54.650 53.050 -0.063 0.000 0.857 118 N CB -0.357 38.107 38.487 -0.038 0.000 1.013 118 N HN 0.345 nan 8.380 nan 0.000 0.426 119 D N 0.697 121.095 120.400 -0.004 0.000 2.123 119 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 119 D C 2.180 178.521 176.300 0.068 0.000 0.976 119 D CA 0.349 54.372 54.000 0.038 0.000 0.831 119 D CB -0.256 40.576 40.800 0.054 0.000 0.974 119 D HN 0.276 nan 8.370 nan 0.000 0.469 120 I N 0.825 121.422 120.570 0.044 0.000 2.264 120 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 120 I C 2.311 178.622 176.117 0.322 0.000 1.111 120 I CA 1.060 62.431 61.300 0.119 0.000 1.382 120 I CB -0.140 37.819 38.000 -0.069 0.000 1.060 120 I HN -0.099 nan 8.210 nan 0.000 0.418 121 E N 1.516 121.847 120.200 0.220 0.000 2.106 121 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 121 E C 2.038 178.765 176.600 0.212 0.000 0.984 121 E CA 1.427 57.994 56.400 0.279 0.000 0.806 121 E CB -0.032 29.760 29.700 0.153 0.000 0.750 121 E HN 0.284 nan 8.360 nan 0.000 0.458 122 K N -0.087 120.376 120.400 0.105 0.000 2.063 122 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 122 K C 2.145 178.729 176.600 -0.026 0.000 1.048 122 K CA 1.298 57.605 56.287 0.033 0.000 0.928 122 K CB -0.272 32.230 32.500 0.003 0.000 0.713 122 K HN 0.196 nan 8.250 nan 0.000 0.442 123 A N 0.816 123.614 122.820 -0.037 0.000 1.877 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 123 A C 1.991 179.371 177.584 -0.339 0.000 1.186 123 A CA 1.309 53.178 52.037 -0.280 0.000 0.620 123 A CB -0.780 17.920 19.000 -0.499 0.000 0.822 123 A HN 0.214 nan 8.150 nan 0.000 0.443 124 F N 0.089 119.968 119.950 -0.118 0.000 2.126 124 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 124 F C 2.848 178.617 175.800 -0.051 0.000 1.096 124 F CA 1.873 59.816 58.000 -0.096 0.000 1.255 124 F CB -0.081 38.725 39.000 -0.322 0.000 0.997 124 F HN 0.216 nan 8.300 nan 0.000 0.479 125 Q N 0.084 120.022 119.800 0.230 0.000 2.124 125 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 125 Q C 2.209 178.211 176.000 0.002 0.000 0.977 125 Q CA 1.343 57.267 55.803 0.202 0.000 0.850 125 Q CB -0.326 28.492 28.738 0.133 0.000 0.901 125 Q HN 0.433 nan 8.270 nan 0.000 0.429 126 K N -0.780 119.491 120.400 -0.215 0.000 2.137 126 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 126 K C 0.907 177.121 176.600 -0.644 0.000 1.052 126 K CA 0.773 56.728 56.287 -0.554 0.000 0.961 126 K CB 0.298 32.222 32.500 -0.960 0.000 0.741 126 K HN 0.109 nan 8.250 nan 0.000 0.452 127 Y N -1.340 118.856 120.300 -0.172 0.000 2.453 127 Y HA 0.209 4.759 4.550 -0.000 0.000 0.247 127 Y C 0.742 176.748 175.900 0.177 0.000 1.124 127 Y CA -0.759 57.279 58.100 -0.104 0.000 1.243 127 Y CB 0.421 38.724 38.460 -0.262 0.000 1.213 127 Y HN 0.031 nan 8.280 nan 0.000 0.523 128 C N 0.234 119.719 119.300 0.309 0.000 2.803 128 C HA 0.746 5.206 4.460 -0.000 0.000 0.389 128 C C -0.610 174.700 174.990 0.532 0.000 1.433 128 C CA -0.834 58.454 59.018 0.449 0.000 1.714 128 C CB 0.665 28.575 27.740 0.284 0.000 2.106 128 C HN 0.184 nan 8.230 nan 0.000 0.480 129 L N 2.708 124.317 121.223 0.643 0.000 2.345 129 L HA 0.417 4.756 4.340 -0.000 0.000 0.274 129 L C -0.063 177.138 176.870 0.551 0.000 0.999 129 L CA 0.043 55.218 54.840 0.559 0.000 0.849 129 L CB 1.032 43.406 42.059 0.526 0.000 1.220 129 L HN 0.718 nan 8.230 nan 0.000 0.422 130 E N 3.896 124.300 120.200 0.339 0.000 2.384 130 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 130 E C -0.316 176.219 176.600 -0.109 0.000 1.012 130 E CA -0.262 56.070 56.400 -0.114 0.000 0.901 130 E CB 1.043 30.671 29.700 -0.121 0.000 0.967 130 E HN 0.407 nan 8.360 nan 0.000 0.435 131 K N 0.000 120.181 120.400 -0.365 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.046 56.287 -0.402 0.000 0.838 131 K CB 0.000 32.181 32.500 -0.532 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543