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 2csf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPIK VDGANINITA AIYDEIQQEM KRAKVSQALF AKVAANKSQG DATA SEQUENCE WLCELLRWKE NPSPENRTLW ENLCTIRRFL NLPQHERDVI YEEESSGPSS DATA SEQUENCE G 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N 1.808 117.518 115.700 0.016 0.000 2.399 2 S HA 0.189 4.670 4.470 0.018 0.000 0.301 2 S C -0.312 174.298 174.600 0.017 0.000 1.093 2 S CA -0.204 58.007 58.200 0.018 0.000 1.077 2 S CB 0.565 63.779 63.200 0.023 0.000 0.980 2 S HN -0.021 8.299 8.310 0.016 0.000 0.494 3 S N 4.757 120.466 115.700 0.015 0.000 2.457 3 S HA 0.259 4.737 4.470 0.014 0.000 0.289 3 S C -0.124 174.485 174.600 0.016 0.000 1.163 3 S CA -0.096 58.112 58.200 0.014 0.000 1.078 3 S CB 0.916 64.123 63.200 0.012 0.000 0.987 3 S HN 0.085 8.404 8.310 0.015 0.000 0.482 4 G N 2.562 111.372 108.800 0.016 0.000 2.301 4 G HA2 -0.146 3.823 3.960 0.016 0.000 0.290 4 G HA3 -0.146 3.825 3.960 0.019 0.000 0.290 4 G C -1.406 173.506 174.900 0.019 0.000 1.669 4 G CA -0.450 44.661 45.100 0.017 0.000 0.945 4 G HN -0.057 8.242 8.290 0.016 0.000 0.710 5 S N 0.204 115.915 115.700 0.019 0.000 2.430 5 S HA 0.129 4.610 4.470 0.019 0.000 0.282 5 S C 0.058 174.672 174.600 0.023 0.000 1.186 5 S CA 0.238 58.450 58.200 0.019 0.000 1.060 5 S CB 0.453 63.664 63.200 0.018 0.000 0.966 5 S HN 0.082 8.403 8.310 0.018 0.000 0.501 6 S N 7.872 123.587 115.700 0.025 0.000 2.740 6 S HA 0.228 4.716 4.470 0.030 0.000 0.244 6 S C -0.408 174.209 174.600 0.028 0.000 1.101 6 S CA -0.598 57.620 58.200 0.029 0.000 1.123 6 S CB 0.404 63.625 63.200 0.034 0.000 1.012 6 S HN 0.250 8.574 8.310 0.023 0.000 0.491 7 G N 1.515 110.329 108.800 0.023 0.000 2.527 7 G HA2 0.272 4.245 3.960 0.021 0.000 0.248 7 G HA3 0.272 4.243 3.960 0.018 0.000 0.248 7 G C -1.979 172.934 174.900 0.020 0.000 1.231 7 G CA -1.234 43.878 45.100 0.021 0.000 0.838 7 G HN -0.202 8.102 8.290 0.022 0.000 0.570 8 P HA -0.037 4.393 4.420 0.016 0.000 0.270 8 P C -0.981 176.327 177.300 0.013 0.000 1.242 8 P CA -0.668 62.441 63.100 0.015 0.000 0.768 8 P CB 0.446 32.155 31.700 0.014 0.000 0.820 9 I N 4.020 124.598 120.570 0.013 0.000 2.907 9 I HA -0.276 3.903 4.170 0.014 0.000 0.285 9 I C 0.655 176.778 176.117 0.010 0.000 1.189 9 I CA -0.443 60.864 61.300 0.013 0.000 1.376 9 I CB -0.770 37.238 38.000 0.012 0.000 1.420 9 I HN 0.240 8.458 8.210 0.014 0.000 0.544 10 K N 6.505 126.912 120.400 0.011 0.000 2.580 10 K HA -0.225 4.100 4.320 0.008 0.000 0.278 10 K C -0.094 176.512 176.600 0.010 0.000 0.960 10 K CA 0.170 56.463 56.287 0.010 0.000 0.988 10 K CB 0.654 33.161 32.500 0.011 0.000 0.887 10 K HN 0.005 8.262 8.250 0.013 0.000 0.509 11 V N 2.501 122.419 119.914 0.008 0.000 2.694 11 V HA -0.179 3.945 4.120 0.007 0.000 0.306 11 V C -0.703 175.398 176.094 0.012 0.000 1.054 11 V CA 1.730 64.035 62.300 0.008 0.000 1.161 11 V CB 0.586 32.412 31.823 0.005 0.000 0.916 11 V HN 0.067 8.261 8.190 0.007 0.000 0.490 12 D N 8.354 128.763 120.400 0.015 0.000 2.945 12 D HA 0.120 4.771 4.640 0.019 0.000 0.366 12 D C 0.210 176.524 176.300 0.023 0.000 1.352 12 D CA -0.999 53.014 54.000 0.020 0.000 0.810 12 D CB -0.123 40.693 40.800 0.026 0.000 1.170 12 D HN 0.239 8.618 8.370 0.014 0.000 0.461 13 G N 1.844 110.654 108.800 0.018 0.000 2.629 13 G HA2 -0.281 3.688 3.960 0.014 0.000 0.313 13 G HA3 -0.281 3.691 3.960 0.020 0.000 0.313 13 G C -0.892 174.021 174.900 0.022 0.000 1.217 13 G CA 1.071 46.182 45.100 0.018 0.000 0.994 13 G HN -0.161 8.137 8.290 0.014 0.000 0.549 14 A N 3.429 126.267 122.820 0.030 0.000 2.812 14 A HA 0.246 4.586 4.320 0.033 0.000 0.294 14 A C -1.204 176.416 177.584 0.059 0.000 1.014 14 A CA -0.474 51.586 52.037 0.038 0.000 1.024 14 A CB 0.290 19.310 19.000 0.034 0.000 1.162 14 A HN 0.177 8.345 8.150 0.030 0.000 0.511 15 N N 0.854 119.592 118.700 0.063 0.000 2.623 15 N HA 0.308 5.119 4.740 0.119 0.000 0.256 15 N C -1.821 173.751 175.510 0.103 0.000 1.045 15 N CA -0.505 52.601 53.050 0.093 0.000 0.863 15 N CB 0.961 39.494 38.487 0.076 0.000 1.182 15 N HN -0.395 8.015 8.380 0.050 0.000 0.523 16 I N 2.625 123.273 120.570 0.130 0.000 2.342 16 I HA -0.093 4.112 4.170 0.059 0.000 0.291 16 I C -0.705 175.510 176.117 0.162 0.000 1.010 16 I CA -0.422 60.931 61.300 0.088 0.000 1.308 16 I CB 0.980 38.983 38.000 0.004 0.000 1.400 16 I HN 0.101 8.407 8.210 0.159 0.000 0.488 17 N N 8.024 126.792 118.700 0.112 0.000 2.500 17 N HA 0.056 5.022 4.740 0.377 0.000 0.236 17 N C -1.569 173.964 175.510 0.037 0.000 1.022 17 N CA -0.766 52.391 53.050 0.178 0.000 0.935 17 N CB 0.201 38.770 38.487 0.136 0.000 1.147 17 N HN 0.222 8.642 8.380 0.066 0.000 0.512 18 I N 4.474 124.983 120.570 -0.102 0.000 2.441 18 I HA 0.074 4.083 4.170 -0.269 0.000 0.287 18 I C -0.498 175.596 176.117 -0.039 0.000 1.049 18 I CA -1.328 59.781 61.300 -0.320 0.000 1.381 18 I CB -0.617 36.806 38.000 -0.963 0.000 1.409 18 I HN -0.017 8.213 8.210 0.033 0.000 0.523 19 T N -0.049 114.464 114.554 -0.068 0.000 2.916 19 T HA 0.347 4.733 4.350 0.060 0.000 0.292 19 T C 0.889 175.553 174.700 -0.061 0.000 1.055 19 T CA -2.655 59.442 62.100 -0.004 0.000 1.009 19 T CB 3.554 72.433 68.868 0.019 0.000 1.118 19 T HN -0.223 7.943 8.240 -0.124 0.000 0.497 20 A N 3.426 126.259 122.820 0.022 0.000 1.958 20 A HA -0.424 3.943 4.320 0.077 0.000 0.221 20 A C 1.780 179.394 177.584 0.049 0.000 1.178 20 A CA 3.041 55.132 52.037 0.089 0.000 0.642 20 A CB -0.887 18.223 19.000 0.183 0.000 0.816 20 A HN 0.692 8.881 8.150 0.065 0.000 0.453 21 A N -1.126 121.707 122.820 0.020 0.000 1.997 21 A HA -0.268 4.084 4.320 0.053 0.000 0.221 21 A C 1.997 179.561 177.584 -0.032 0.000 1.172 21 A CA 2.522 54.569 52.037 0.017 0.000 0.645 21 A CB -1.195 17.811 19.000 0.010 0.000 0.813 21 A HN 0.155 8.296 8.150 0.023 0.022 0.454 22 I N -0.868 119.620 120.570 -0.138 0.000 2.229 22 I HA -0.586 3.526 4.170 -0.096 0.000 0.250 22 I C 1.292 177.309 176.117 -0.167 0.000 1.096 22 I CA 3.504 64.689 61.300 -0.193 0.000 1.358 22 I CB 0.046 37.844 38.000 -0.337 0.000 1.047 22 I HN 0.119 8.099 8.210 -0.151 0.139 0.422 23 Y N -2.834 117.450 120.300 -0.026 0.000 2.145 23 Y HA -0.491 4.014 4.550 -0.075 0.000 0.286 23 Y C 2.296 178.146 175.900 -0.082 0.000 1.145 23 Y CA 3.384 61.449 58.100 -0.060 0.000 1.148 23 Y CB -1.213 37.215 38.460 -0.052 0.000 0.981 23 Y HN -0.051 7.920 8.280 -0.316 0.120 0.507 24 D N -0.908 119.553 120.400 0.101 0.000 2.092 24 D HA -0.300 4.349 4.640 0.016 0.000 0.193 24 D C 2.350 178.643 176.300 -0.013 0.000 0.994 24 D CA 3.439 57.456 54.000 0.029 0.000 0.828 24 D CB -0.558 40.260 40.800 0.030 0.000 0.963 24 D HN -0.274 8.093 8.370 0.129 0.081 0.450 25 E N -0.657 119.541 120.200 -0.004 0.000 2.130 25 E HA -0.388 3.969 4.350 0.013 0.000 0.196 25 E C 2.693 179.267 176.600 -0.044 0.000 0.998 25 E CA 2.973 59.376 56.400 0.004 0.000 0.806 25 E CB -0.149 29.574 29.700 0.038 0.000 0.738 25 E HN -0.443 7.920 8.360 0.005 0.000 0.459 26 I N -1.775 118.714 120.570 -0.136 0.000 2.315 26 I HA -0.527 3.266 4.170 -0.629 0.000 0.248 26 I C 1.742 177.584 176.117 -0.458 0.000 1.117 26 I CA 4.141 65.150 61.300 -0.486 0.000 1.404 26 I CB -0.223 37.447 38.000 -0.550 0.000 1.071 26 I HN -0.512 7.542 8.210 -0.082 0.108 0.419 27 Q N -0.870 118.790 119.800 -0.234 0.000 2.020 27 Q HA -0.395 3.817 4.340 -0.213 0.000 0.202 27 Q C 2.669 178.585 176.000 -0.139 0.000 0.982 27 Q CA 3.393 59.090 55.803 -0.176 0.000 0.838 27 Q CB -0.279 28.398 28.738 -0.102 0.000 0.899 27 Q HN -0.399 7.677 8.270 -0.155 0.101 0.423 28 Q N -1.064 118.682 119.800 -0.090 0.000 2.016 28 Q HA -0.341 3.970 4.340 -0.049 0.000 0.200 28 Q C 2.355 178.330 176.000 -0.042 0.000 0.978 28 Q CA 2.889 58.662 55.803 -0.050 0.000 0.833 28 Q CB -0.078 28.651 28.738 -0.016 0.000 0.895 28 Q HN -0.281 7.942 8.270 -0.079 0.000 0.427 29 E N 0.233 120.418 120.200 -0.025 0.000 2.136 29 E HA -0.373 4.033 4.350 0.094 0.000 0.202 29 E C 2.194 178.776 176.600 -0.030 0.000 1.019 29 E CA 2.813 59.244 56.400 0.051 0.000 0.819 29 E CB -0.654 29.169 29.700 0.206 0.000 0.739 29 E HN -0.048 8.291 8.360 -0.035 0.000 0.458 30 M N -2.302 117.220 119.600 -0.130 0.000 2.067 30 M HA -0.380 3.986 4.480 -0.189 0.000 0.260 30 M C 1.764 177.997 176.300 -0.111 0.000 1.069 30 M CA 5.124 60.329 55.300 -0.157 0.000 1.117 30 M CB -0.080 32.407 32.600 -0.188 0.000 1.334 30 M HN -0.589 7.574 8.290 -0.192 0.012 0.407 31 K N -1.349 119.002 120.400 -0.081 0.000 2.211 31 K HA -0.273 4.016 4.320 -0.052 0.000 0.203 31 K C 2.006 178.589 176.600 -0.028 0.000 1.050 31 K CA 2.661 58.917 56.287 -0.051 0.000 0.945 31 K CB -1.085 31.390 32.500 -0.042 0.000 0.732 31 K HN -0.541 7.590 8.250 -0.089 0.065 0.451 32 R N -0.571 119.918 120.500 -0.017 0.000 2.100 32 R HA -0.145 4.206 4.340 0.018 0.000 0.220 32 R C 1.619 177.935 176.300 0.027 0.000 1.091 32 R CA 2.087 58.198 56.100 0.018 0.000 0.986 32 R CB -0.051 30.276 30.300 0.045 0.000 0.888 32 R HN 0.252 8.370 8.270 -0.027 0.136 0.444 33 A N -4.387 118.424 122.820 -0.015 0.000 2.195 33 A HA 0.069 4.585 4.320 0.092 -0.141 0.210 33 A C -0.421 177.127 177.584 -0.059 0.000 1.165 33 A CA -0.108 51.913 52.037 -0.027 0.000 0.806 33 A CB 1.059 19.886 19.000 -0.288 0.000 0.847 33 A HN 0.094 8.022 8.150 -0.053 0.190 0.482 34 K N -5.381 114.978 120.400 -0.068 0.000 3.161 34 K HA -0.262 4.032 4.320 -0.043 0.000 0.270 34 K C -1.045 175.512 176.600 -0.071 0.000 1.115 34 K CA 0.377 56.636 56.287 -0.048 0.000 0.789 34 K CB -3.108 29.388 32.500 -0.007 0.000 1.256 34 K HN 0.187 8.170 8.250 -0.068 0.227 0.492 35 V N -6.501 113.335 119.914 -0.130 0.000 3.164 35 V HA 0.460 4.538 4.120 -0.068 0.000 0.313 35 V C -2.093 173.951 176.094 -0.084 0.000 1.188 35 V CA -2.560 59.667 62.300 -0.121 0.000 1.058 35 V CB 1.765 33.442 31.823 -0.243 0.000 1.110 35 V HN -0.226 7.763 8.190 -0.155 0.108 0.453 36 S N -1.540 114.134 115.700 -0.044 0.000 2.704 36 S HA 0.243 4.685 4.470 -0.046 0.000 0.305 36 S C 1.046 175.647 174.600 0.001 0.000 1.107 36 S CA -2.413 55.772 58.200 -0.026 0.000 0.993 36 S CB 1.733 64.929 63.200 -0.006 0.000 1.110 36 S HN -0.321 7.972 8.310 -0.028 0.000 0.534 37 Q N 3.062 122.857 119.800 -0.008 0.000 2.197 37 Q HA -0.335 3.994 4.340 -0.018 0.000 0.207 37 Q C 1.579 177.641 176.000 0.105 0.000 0.984 37 Q CA 3.102 58.917 55.803 0.021 0.000 0.869 37 Q CB -0.377 28.362 28.738 0.002 0.000 0.906 37 Q HN 0.463 8.719 8.270 -0.024 0.000 0.426 38 A N 0.051 122.919 122.820 0.080 0.000 1.873 38 A HA -0.251 4.137 4.320 0.113 0.000 0.215 38 A C 1.772 179.412 177.584 0.094 0.000 1.186 38 A CA 3.307 55.398 52.037 0.090 0.000 0.616 38 A CB -0.644 18.393 19.000 0.061 0.000 0.823 38 A HN -0.506 7.651 8.150 0.049 0.023 0.442 39 L N -1.229 120.042 121.223 0.080 0.000 1.961 39 L HA -0.253 4.131 4.340 0.072 0.000 0.210 39 L C 1.622 178.555 176.870 0.104 0.000 1.072 39 L CA 2.915 57.803 54.840 0.081 0.000 0.749 39 L CB -0.820 41.274 42.059 0.057 0.000 0.889 39 L HN -0.883 7.311 8.230 0.062 0.074 0.432 40 F N -0.303 119.599 119.950 -0.081 0.000 2.115 40 F HA -0.520 3.945 4.527 -0.103 0.000 0.300 40 F C 1.376 177.114 175.800 -0.103 0.000 1.092 40 F CA 3.423 61.343 58.000 -0.133 0.000 1.245 40 F CB -0.331 38.553 39.000 -0.193 0.000 0.995 40 F HN -0.068 8.327 8.300 0.158 0.000 0.481 41 A N -3.569 119.450 122.820 0.331 0.000 2.067 41 A HA -0.182 4.312 4.320 0.289 0.000 0.217 41 A C 1.264 178.867 177.584 0.031 0.000 1.156 41 A CA 2.631 54.816 52.037 0.246 0.000 0.683 41 A CB -0.765 18.440 19.000 0.342 0.000 0.808 41 A HN -0.141 8.196 8.150 0.331 0.012 0.455 42 K N -0.920 119.494 120.400 0.024 0.000 2.243 42 K HA -0.007 4.298 4.320 -0.026 0.000 0.201 42 K C 2.137 178.719 176.600 -0.030 0.000 1.051 42 K CA 2.292 58.576 56.287 -0.006 0.000 0.970 42 K CB 0.882 33.398 32.500 0.026 0.000 0.755 42 K HN 0.064 8.165 8.250 0.064 0.187 0.465 43 V N -5.239 114.639 119.914 -0.059 0.000 3.565 43 V HA 0.124 4.260 4.120 0.028 0.000 0.260 43 V C -0.251 175.793 176.094 -0.084 0.000 1.231 43 V CA 0.407 62.694 62.300 -0.022 0.000 1.100 43 V CB -0.300 31.564 31.823 0.068 0.000 0.807 43 V HN 0.090 8.103 8.190 -0.084 0.127 0.454 44 A N -0.546 122.045 122.820 -0.382 0.000 1.884 44 A HA -0.066 4.146 4.320 -0.181 0.000 0.212 44 A C 0.238 177.741 177.584 -0.135 0.000 1.265 44 A CA 1.574 53.362 52.037 -0.416 0.000 0.626 44 A CB 0.713 19.181 19.000 -0.886 0.000 0.943 44 A HN -0.328 7.598 8.150 -0.374 0.000 0.466 45 A N -3.640 119.083 122.820 -0.161 0.000 2.343 45 A HA -0.002 4.224 4.320 -0.157 0.000 0.223 45 A C 0.176 177.618 177.584 -0.236 0.000 1.214 45 A CA -0.684 51.222 52.037 -0.217 0.000 0.900 45 A CB 1.219 19.974 19.000 -0.407 0.000 0.942 45 A HN -0.428 7.626 8.150 -0.160 0.000 0.507 46 N N -4.581 114.020 118.700 -0.165 0.000 2.776 46 N HA -0.481 4.348 4.740 -0.081 -0.138 0.250 46 N C -0.853 174.557 175.510 -0.167 0.000 1.112 46 N CA 1.085 54.059 53.050 -0.127 0.000 0.733 46 N CB -0.773 37.652 38.487 -0.103 0.000 1.097 46 N HN -0.137 8.114 8.380 -0.139 0.045 0.558 47 K N -2.107 118.157 120.400 -0.227 0.000 2.416 47 K HA 0.224 4.405 4.320 -0.232 0.000 0.244 47 K C -0.620 175.960 176.600 -0.034 0.000 1.044 47 K CA -1.457 54.682 56.287 -0.246 0.000 0.972 47 K CB 1.818 33.932 32.500 -0.644 0.000 1.286 47 K HN 0.078 8.088 8.250 -0.222 0.106 0.500 48 S N -0.140 115.589 115.700 0.050 0.000 2.554 48 S HA 0.145 4.660 4.470 0.074 0.000 0.278 48 S C 1.208 175.923 174.600 0.191 0.000 1.242 48 S CA -0.802 57.463 58.200 0.108 0.000 1.051 48 S CB 1.447 64.704 63.200 0.097 0.000 0.986 48 S HN -0.022 8.310 8.310 0.036 0.000 0.502 49 Q N 6.966 126.853 119.800 0.144 0.000 2.084 49 Q HA -0.456 3.981 4.340 0.162 0.000 0.215 49 Q C 2.290 178.390 176.000 0.167 0.000 1.020 49 Q CA 4.157 60.047 55.803 0.144 0.000 0.887 49 Q CB -0.210 28.580 28.738 0.087 0.000 0.975 49 Q HN 0.681 9.014 8.270 0.106 0.000 0.413 50 G N -1.844 107.043 108.800 0.146 0.000 2.547 50 G HA2 -0.327 3.690 3.960 0.096 0.000 0.221 50 G HA3 -0.327 3.713 3.960 0.134 0.000 0.221 50 G C 0.777 175.787 174.900 0.183 0.000 1.140 50 G CA 1.590 46.773 45.100 0.138 0.000 0.760 50 G HN 0.315 8.680 8.290 0.124 0.000 0.583 51 W N 2.077 123.413 121.300 0.061 0.000 2.374 51 W HA -0.134 4.709 4.660 0.075 -0.138 0.288 51 W C 1.335 177.906 176.519 0.087 0.000 1.218 51 W CA 2.716 60.105 57.345 0.072 0.000 1.245 51 W CB 0.410 29.908 29.460 0.063 0.000 1.126 51 W HN 0.280 8.578 8.180 0.382 0.111 0.545 52 L N -0.642 120.797 121.223 0.360 0.000 2.071 52 L HA -0.227 4.186 4.340 0.121 0.000 0.201 52 L C 1.691 178.567 176.870 0.009 0.000 1.076 52 L CA 2.663 57.627 54.840 0.206 0.000 0.755 52 L CB -1.104 41.135 42.059 0.300 0.000 0.915 52 L HN 0.017 8.356 8.230 0.413 0.140 0.445 53 C N -0.222 119.097 119.300 0.031 0.000 2.363 53 C HA -0.512 4.174 4.460 -0.043 -0.252 0.274 53 C C 2.164 177.118 174.990 -0.060 0.000 1.183 53 C CA 4.710 63.715 59.018 -0.023 0.000 1.771 53 C CB -0.168 27.569 27.740 -0.004 0.000 2.059 53 C HN 0.376 8.549 8.230 0.084 0.107 0.455 54 E N -0.745 119.439 120.200 -0.026 0.000 2.049 54 E HA -0.464 3.913 4.350 0.045 0.000 0.198 54 E C 2.434 179.030 176.600 -0.007 0.000 1.007 54 E CA 3.479 59.910 56.400 0.051 0.000 0.809 54 E CB -0.523 29.250 29.700 0.122 0.000 0.749 54 E HN -0.708 7.653 8.360 -0.003 -0.002 0.450 55 L N -2.067 119.060 121.223 -0.160 0.000 2.064 55 L HA -0.350 3.868 4.340 -0.204 0.000 0.216 55 L C 1.893 178.556 176.870 -0.344 0.000 1.077 55 L CA 3.114 57.828 54.840 -0.209 0.000 0.766 55 L CB -0.812 41.163 42.059 -0.140 0.000 0.890 55 L HN -0.620 7.462 8.230 -0.247 0.000 0.435 56 L N -6.607 114.490 121.223 -0.210 0.000 2.313 56 L HA -0.371 3.806 4.340 -0.272 0.000 0.214 56 L C 2.157 178.869 176.870 -0.263 0.000 1.119 56 L CA 2.029 56.734 54.840 -0.225 0.000 0.809 56 L CB -0.725 41.252 42.059 -0.137 0.000 0.933 56 L HN -0.452 7.604 8.230 -0.141 0.090 0.449 57 R N -0.126 120.217 120.500 -0.262 0.000 2.052 57 R HA -0.278 3.864 4.340 -0.330 0.000 0.226 57 R C 1.802 177.842 176.300 -0.433 0.000 1.145 57 R CA 2.711 58.584 56.100 -0.378 0.000 0.952 57 R CB 0.181 30.188 30.300 -0.488 0.000 0.847 57 R HN -0.076 7.893 8.270 -0.206 0.177 0.431 58 W N -3.310 117.844 121.300 -0.243 0.000 2.443 58 W HA -0.115 4.443 4.660 -0.171 0.000 0.296 58 W C -0.235 176.090 176.519 -0.323 0.000 1.202 58 W CA 1.092 58.300 57.345 -0.228 0.000 1.312 58 W CB 0.738 30.084 29.460 -0.190 0.000 1.120 58 W HN -0.095 7.913 8.180 -0.114 0.104 0.536 59 K N -4.936 115.246 120.400 -0.363 0.000 3.071 59 K HA -0.445 2.706 4.320 -2.150 -0.121 0.265 59 K C -1.276 175.113 176.600 -0.351 0.000 1.060 59 K CA 0.300 56.041 56.287 -0.910 0.000 0.767 59 K CB -2.036 30.110 32.500 -0.590 0.000 1.241 59 K HN -0.411 7.538 8.250 -0.345 0.095 0.486 60 E N -2.290 117.855 120.200 -0.093 0.000 2.508 60 E HA -0.285 4.108 4.350 0.071 0.000 0.266 60 E C -0.016 176.718 176.600 0.224 0.000 1.010 60 E CA 0.976 57.426 56.400 0.083 0.000 0.955 60 E CB 0.913 30.650 29.700 0.062 0.000 0.946 60 E HN -0.257 8.028 8.360 -0.105 0.013 0.454 61 N N 3.578 122.380 118.700 0.169 0.000 2.438 61 N HA -0.094 4.785 4.740 0.231 0.000 0.267 61 N C -1.583 174.047 175.510 0.200 0.000 1.222 61 N CA -1.508 51.654 53.050 0.187 0.000 0.930 61 N CB 0.110 38.671 38.487 0.123 0.000 1.083 61 N HN 0.324 8.773 8.380 0.116 0.000 0.476 62 P HA 0.027 4.608 4.420 0.268 0.000 0.271 62 P C -1.471 176.043 177.300 0.357 0.000 1.216 62 P CA 0.048 63.301 63.100 0.256 0.000 0.776 62 P CB 0.391 32.160 31.700 0.116 0.000 0.881 63 S N -0.237 115.747 115.700 0.473 0.000 2.565 63 S HA 0.302 4.902 4.470 0.217 0.000 0.269 63 S C -1.543 172.926 174.600 -0.218 0.000 1.153 63 S CA -1.823 56.492 58.200 0.192 0.000 0.835 63 S CB 3.253 66.479 63.200 0.044 0.000 1.122 63 S HN -0.092 8.540 8.310 0.537 0.000 0.462 64 P HA 0.018 2.810 4.420 -2.714 0.000 0.239 64 P C -0.829 176.109 177.300 -0.604 0.000 1.184 64 P CA 1.216 63.431 63.100 -1.475 0.000 0.760 64 P CB 0.449 31.466 31.700 -1.138 0.000 0.884 65 E N -3.388 116.631 120.200 -0.303 0.000 2.102 65 E HA -0.074 4.181 4.350 -0.157 0.000 0.190 65 E C 0.010 176.580 176.600 -0.050 0.000 0.971 65 E CA 0.524 56.839 56.400 -0.143 0.000 0.821 65 E CB 0.068 29.716 29.700 -0.087 0.000 0.777 65 E HN -0.034 8.066 8.360 -0.264 0.102 0.460 66 N N 0.243 118.956 118.700 0.023 0.000 2.402 66 N HA -0.049 4.729 4.740 0.062 0.000 0.252 66 N C 0.547 176.158 175.510 0.170 0.000 1.118 66 N CA -0.211 52.897 53.050 0.098 0.000 0.945 66 N CB 0.022 38.589 38.487 0.134 0.000 1.147 66 N HN -0.654 7.741 8.380 0.025 0.000 0.495 67 R N 6.400 126.975 120.500 0.125 0.000 2.060 67 R HA -0.237 4.222 4.340 0.199 0.000 0.225 67 R C 1.934 178.346 176.300 0.188 0.000 1.155 67 R CA 3.200 59.393 56.100 0.156 0.000 0.930 67 R CB -0.393 29.964 30.300 0.095 0.000 0.829 67 R HN 0.260 8.579 8.270 0.081 0.000 0.433 68 T N 0.542 115.186 114.554 0.150 0.000 2.751 68 T HA -0.321 4.124 4.350 0.159 0.000 0.268 68 T C 1.651 176.497 174.700 0.243 0.000 1.045 68 T CA 4.251 66.455 62.100 0.174 0.000 1.142 68 T CB -0.268 68.689 68.868 0.149 0.000 0.851 68 T HN 0.202 8.512 8.240 0.117 0.000 0.474 69 L N 0.508 121.871 121.223 0.232 0.000 2.115 69 L HA -0.041 4.468 4.340 0.281 0.000 0.200 69 L C 0.535 177.566 176.870 0.269 0.000 1.094 69 L CA 2.474 57.465 54.840 0.251 0.000 0.769 69 L CB -0.390 41.791 42.059 0.202 0.000 0.931 69 L HN -0.796 7.699 8.230 0.203 -0.143 0.455 70 W N -0.578 120.776 121.300 0.090 0.000 2.290 70 W HA -0.602 4.093 4.660 0.059 0.000 0.318 70 W C 1.786 178.352 176.519 0.079 0.000 1.248 70 W CA 3.657 61.044 57.345 0.069 0.000 1.263 70 W CB 0.003 29.491 29.460 0.047 0.000 1.147 70 W HN 0.294 8.622 8.180 0.421 0.104 0.494 71 E N -3.659 116.707 120.200 0.277 0.000 2.026 71 E HA -0.575 3.874 4.350 0.164 0.000 0.206 71 E C 2.259 178.899 176.600 0.066 0.000 1.028 71 E CA 3.570 60.064 56.400 0.156 0.000 0.845 71 E CB -0.546 29.244 29.700 0.151 0.000 0.772 71 E HN 0.294 8.750 8.360 0.347 0.112 0.462 72 N N -0.469 118.307 118.700 0.128 0.000 2.036 72 N HA -0.298 4.449 4.740 0.013 0.000 0.195 72 N C 2.555 178.140 175.510 0.125 0.000 1.037 72 N CA 2.629 55.756 53.050 0.129 0.000 0.855 72 N CB -0.317 38.384 38.487 0.356 0.000 1.033 72 N HN -0.722 7.769 8.380 0.185 0.000 0.423 73 L N -0.678 120.615 121.223 0.117 0.000 2.261 73 L HA -0.315 4.069 4.340 0.073 0.000 0.216 73 L C 2.269 179.027 176.870 -0.185 0.000 1.114 73 L CA 2.632 57.452 54.840 -0.033 0.000 0.777 73 L CB -0.492 41.472 42.059 -0.158 0.000 0.910 73 L HN 0.450 8.780 8.230 0.167 0.000 0.440 74 C N -1.690 117.466 119.300 -0.240 0.000 2.476 74 C HA -0.297 3.932 4.460 -0.385 0.000 0.278 74 C C 1.852 176.776 174.990 -0.109 0.000 1.274 74 C CA 4.186 63.045 59.018 -0.265 0.000 1.713 74 C CB -1.473 26.131 27.740 -0.226 0.000 2.039 74 C HN 0.275 8.222 8.230 -0.179 0.175 0.484 75 T N 1.713 116.236 114.554 -0.051 0.000 2.821 75 T HA -0.234 4.106 4.350 -0.018 0.000 0.267 75 T C 1.843 176.556 174.700 0.023 0.000 1.046 75 T CA 4.396 66.487 62.100 -0.016 0.000 1.139 75 T CB -0.093 68.762 68.868 -0.021 0.000 0.871 75 T HN -0.610 7.523 8.240 -0.045 0.080 0.454 76 I N -0.197 120.393 120.570 0.033 0.000 2.546 76 I HA -0.385 3.812 4.170 0.045 0.000 0.255 76 I C 1.218 177.393 176.117 0.097 0.000 1.163 76 I CA 3.482 64.829 61.300 0.079 0.000 1.457 76 I CB -0.483 37.622 38.000 0.175 0.000 1.092 76 I HN -0.262 7.947 8.210 0.023 0.015 0.434 77 R N 0.290 120.800 120.500 0.017 0.000 2.092 77 R HA -0.245 4.107 4.340 0.021 0.000 0.231 77 R C 2.003 178.319 176.300 0.027 0.000 1.119 77 R CA 2.590 58.687 56.100 -0.006 0.000 0.970 77 R CB -0.591 29.645 30.300 -0.108 0.000 0.864 77 R HN -0.342 7.780 8.270 -0.031 0.130 0.440 78 R N -1.996 118.515 120.500 0.018 0.000 2.115 78 R HA -0.268 4.066 4.340 -0.010 0.000 0.226 78 R C 2.274 178.587 176.300 0.021 0.000 1.100 78 R CA 2.995 59.097 56.100 0.003 0.000 0.980 78 R CB -0.330 29.956 30.300 -0.023 0.000 0.875 78 R HN -0.752 7.521 8.270 0.004 0.000 0.445 79 F N 0.632 120.534 119.950 -0.080 0.000 2.075 79 F HA -0.349 4.099 4.527 -0.131 0.000 0.297 79 F C 1.873 177.637 175.800 -0.061 0.000 1.113 79 F CA 2.991 60.924 58.000 -0.111 0.000 1.218 79 F CB 0.038 38.926 39.000 -0.186 0.000 0.984 79 F HN -0.890 7.413 8.300 0.188 0.110 0.472 80 L N -2.382 119.046 121.223 0.342 0.000 2.127 80 L HA -0.515 4.045 4.340 0.365 0.000 0.211 80 L C 1.646 178.594 176.870 0.130 0.000 1.089 80 L CA 2.899 57.900 54.840 0.268 0.000 0.757 80 L CB -1.132 41.059 42.059 0.219 0.000 0.899 80 L HN -0.510 7.903 8.230 0.304 0.000 0.434 81 N N -3.736 115.004 118.700 0.066 0.000 2.443 81 N HA -0.243 4.514 4.740 0.027 0.000 0.184 81 N C 0.364 175.860 175.510 -0.023 0.000 1.037 81 N CA 1.786 54.845 53.050 0.015 0.000 0.896 81 N CB 0.463 38.947 38.487 -0.005 0.000 0.959 81 N HN -0.773 7.527 8.380 0.074 0.124 0.442 82 L N 0.482 121.664 121.223 -0.069 0.000 2.452 82 L HA 0.072 4.324 4.340 -0.147 0.000 0.267 82 L C -2.010 174.797 176.870 -0.105 0.000 1.188 82 L CA -1.570 53.177 54.840 -0.155 0.000 0.821 82 L CB -0.447 41.409 42.059 -0.339 0.000 1.102 82 L HN -0.300 7.711 8.230 -0.050 0.188 0.470 83 P HA 0.086 4.505 4.420 -0.001 0.000 0.271 83 P C 0.239 177.467 177.300 -0.120 0.000 1.218 83 P CA -0.599 62.452 63.100 -0.083 0.000 0.780 83 P CB 1.168 32.864 31.700 -0.007 0.000 0.901 84 Q N 3.376 123.185 119.800 0.015 0.000 2.118 84 Q HA -0.565 3.826 4.340 0.084 0.000 0.211 84 Q C 1.688 177.704 176.000 0.026 0.000 0.998 84 Q CA 4.054 59.892 55.803 0.057 0.000 0.872 84 Q CB -0.410 28.385 28.738 0.094 0.000 0.925 84 Q HN 0.644 8.946 8.270 0.052 0.000 0.414 85 H N -5.800 113.284 119.070 0.023 0.000 2.422 85 H HA -0.262 4.307 4.556 0.022 0.000 0.298 85 H C 1.944 177.258 175.328 -0.023 0.000 1.098 85 H CA 3.063 59.115 56.048 0.007 0.000 1.315 85 H CB -0.528 29.232 29.762 -0.004 0.000 1.382 85 H HN 0.253 8.631 8.280 0.171 0.005 0.523 86 E N 0.254 119.943 120.200 -0.852 0.000 2.011 86 E HA -0.195 3.817 4.350 -0.563 0.000 0.191 86 E C 2.265 178.630 176.600 -0.392 0.000 0.980 86 E CA 2.431 58.433 56.400 -0.663 0.000 0.814 86 E CB -0.057 29.232 29.700 -0.685 0.000 0.775 86 E HN 0.072 7.745 8.360 -0.881 0.158 0.454 87 R N -1.062 119.240 120.500 -0.330 0.000 2.134 87 R HA -0.416 3.596 4.340 -0.546 0.000 0.248 87 R C 2.428 178.509 176.300 -0.365 0.000 1.143 87 R CA 3.322 59.236 56.100 -0.310 0.000 0.957 87 R CB -0.520 29.904 30.300 0.207 0.000 0.867 87 R HN -0.328 7.763 8.270 -0.298 0.000 0.441 88 D N -1.793 118.622 120.400 0.025 0.000 2.149 88 D HA -0.183 4.734 4.640 0.461 0.000 0.198 88 D C 2.365 178.700 176.300 0.058 0.000 0.990 88 D CA 3.543 57.651 54.000 0.181 0.000 0.839 88 D CB -0.345 40.543 40.800 0.147 0.000 0.948 88 D HN -0.287 8.093 8.370 0.024 0.005 0.460 89 V N 0.324 120.205 119.914 -0.055 0.000 2.307 89 V HA -0.409 3.714 4.120 0.005 0.000 0.245 89 V C 1.590 177.630 176.094 -0.089 0.000 1.045 89 V CA 3.555 65.825 62.300 -0.051 0.000 1.024 89 V CB -0.292 31.493 31.823 -0.063 0.000 0.651 89 V HN -0.004 7.997 8.190 -0.101 0.128 0.449 90 I N 0.027 120.463 120.570 -0.223 0.000 2.163 90 I HA -0.632 3.459 4.170 -0.133 0.000 0.243 90 I C 1.932 177.998 176.117 -0.085 0.000 1.085 90 I CA 4.465 65.640 61.300 -0.208 0.000 1.347 90 I CB -0.265 37.549 38.000 -0.309 0.000 1.044 90 I HN -0.393 7.629 8.210 -0.314 0.000 0.408 91 Y N -2.524 117.840 120.300 0.107 0.000 2.145 91 Y HA -0.488 4.101 4.550 0.066 0.000 0.286 91 Y C 2.500 178.430 175.900 0.051 0.000 1.145 91 Y CA 2.379 60.524 58.100 0.076 0.000 1.148 91 Y CB -1.404 37.104 38.460 0.081 0.000 0.981 91 Y HN -0.082 7.876 8.280 -0.537 0.000 0.507 92 E N -0.742 119.568 120.200 0.183 0.000 2.017 92 E HA -0.369 4.052 4.350 0.118 0.000 0.193 92 E C 2.753 179.396 176.600 0.072 0.000 0.997 92 E CA 2.913 59.380 56.400 0.112 0.000 0.804 92 E CB -0.453 29.298 29.700 0.084 0.000 0.757 92 E HN -0.379 8.084 8.360 0.172 0.000 0.448 93 E N -2.931 117.296 120.200 0.044 0.000 2.097 93 E HA -0.340 4.025 4.350 0.024 0.000 0.196 93 E C 2.535 179.156 176.600 0.034 0.000 1.000 93 E CA 2.487 58.902 56.400 0.026 0.000 0.804 93 E CB -0.377 29.324 29.700 0.001 0.000 0.740 93 E HN 0.066 8.446 8.360 0.033 0.000 0.454 94 E N -0.279 119.951 120.200 0.051 0.000 2.001 94 E HA -0.122 4.251 4.350 0.038 0.000 0.193 94 E C 1.042 177.679 176.600 0.060 0.000 0.994 94 E CA 1.815 58.249 56.400 0.057 0.000 0.815 94 E CB 0.616 30.365 29.700 0.083 0.000 0.770 94 E HN -0.255 8.132 8.360 0.058 0.008 0.453 95 S N -0.266 115.483 115.700 0.082 0.000 2.512 95 S HA 0.196 4.697 4.470 0.052 0.000 0.291 95 S C -0.815 173.822 174.600 0.063 0.000 1.151 95 S CA -1.091 57.149 58.200 0.067 0.000 1.120 95 S CB -0.118 63.126 63.200 0.072 0.000 1.029 95 S HN -0.051 8.226 8.310 0.114 0.101 0.485 96 S N 6.859 122.587 115.700 0.047 0.000 2.576 96 S HA -0.021 4.579 4.470 0.047 -0.103 0.272 96 S C 0.485 175.108 174.600 0.038 0.000 1.352 96 S CA 0.860 59.085 58.200 0.041 0.000 1.021 96 S CB 0.528 63.746 63.200 0.031 0.000 0.887 96 S HN 0.152 8.486 8.310 0.041 0.000 0.542 97 G N 0.539 109.360 108.800 0.036 0.000 2.633 97 G HA2 0.204 4.180 3.960 0.026 0.000 0.299 97 G HA3 0.204 4.184 3.960 0.032 0.000 0.299 97 G C -2.428 172.488 174.900 0.028 0.000 1.501 97 G CA -0.685 44.434 45.100 0.030 0.000 0.887 97 G HN 0.087 8.399 8.290 0.036 0.000 0.561 98 P HA -0.015 4.417 4.420 0.020 0.000 0.219 98 P C -0.195 177.117 177.300 0.021 0.000 1.150 98 P CA 0.088 63.200 63.100 0.020 0.000 0.814 98 P CB 0.789 32.499 31.700 0.016 0.000 0.787 99 S N 1.374 117.086 115.700 0.021 0.000 2.714 99 S HA -0.175 4.306 4.470 0.017 0.000 0.318 99 S C -0.834 173.782 174.600 0.026 0.000 1.219 99 S CA 1.014 59.227 58.200 0.021 0.000 1.175 99 S CB 0.036 63.247 63.200 0.019 0.000 0.961 99 S HN -0.243 8.059 8.310 0.020 0.020 0.518 100 S N 4.605 120.319 115.700 0.024 0.000 2.579 100 S HA 0.188 4.678 4.470 0.032 0.000 0.290 100 S C -1.432 173.182 174.600 0.024 0.000 1.123 100 S CA 0.085 58.302 58.200 0.028 0.000 0.894 100 S CB 1.990 65.208 63.200 0.031 0.000 1.095 100 S HN -0.396 7.926 8.310 0.020 0.000 0.450 101 G N 0.000 108.815 108.800 0.025 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 101 G CA 0.000 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 8.308 8.290 0.029 0.000 0.925