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 2axt_1_z DATA FIRST_RESID 5001 DATA SEQUENCE MTILFQLALA ALVILSFVMV IGVPVAYASP QDWDRSKQLI FLGSGLWIAL DATA SEQUENCE VLVVGVLNFF VV 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.370 176.300 0.117 0.000 1.140 5001 M CA 0.000 55.328 55.300 0.046 0.000 0.988 5001 M CB 0.000 32.617 32.600 0.029 0.000 1.302 5002 T N 1.105 115.732 114.554 0.121 0.000 2.699 5002 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 5002 T C 1.664 176.467 174.700 0.173 0.000 1.036 5002 T CA 2.396 64.617 62.100 0.202 0.000 1.147 5002 T CB -0.414 68.541 68.868 0.145 0.000 0.862 5002 T HN 0.438 nan 8.240 nan 0.000 0.446 5003 I N 0.721 121.346 120.570 0.092 0.000 2.044 5003 I HA -0.242 3.928 4.170 -0.000 0.000 0.234 5003 I C 2.383 178.533 176.117 0.054 0.000 1.031 5003 I CA 1.686 63.017 61.300 0.052 0.000 1.305 5003 I CB -0.765 37.254 38.000 0.031 0.000 1.026 5003 I HN 0.293 nan 8.210 nan 0.000 0.392 5004 L N 0.926 122.190 121.223 0.068 0.000 1.987 5004 L HA -0.337 4.003 4.340 -0.000 0.000 0.230 5004 L C 2.410 179.337 176.870 0.096 0.000 1.089 5004 L CA 2.336 57.220 54.840 0.072 0.000 0.802 5004 L CB -1.133 40.978 42.059 0.086 0.000 0.905 5004 L HN 0.278 nan 8.230 nan 0.000 0.441 5005 F N 0.356 120.313 119.950 0.012 0.000 2.027 5005 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 5005 F C 2.503 178.297 175.800 -0.011 0.000 1.129 5005 F CA 2.442 60.447 58.000 0.007 0.000 1.195 5005 F CB -0.913 38.098 39.000 0.019 0.000 0.960 5005 F HN 0.361 nan 8.300 nan 0.000 0.485 5006 Q N 0.336 119.942 119.800 -0.323 0.000 2.062 5006 Q HA -0.248 4.092 4.340 -0.000 0.000 0.209 5006 Q C 2.366 178.182 176.000 -0.306 0.000 0.996 5006 Q CA 2.536 58.087 55.803 -0.420 0.000 0.859 5006 Q CB -0.611 28.048 28.738 -0.132 0.000 0.920 5006 Q HN 0.523 nan 8.270 nan 0.000 0.415 5007 L N 0.077 121.204 121.223 -0.161 0.000 2.083 5007 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 5007 L C 2.541 179.332 176.870 -0.132 0.000 1.083 5007 L CA 0.860 55.631 54.840 -0.115 0.000 0.752 5007 L CB -0.725 41.299 42.059 -0.059 0.000 0.899 5007 L HN 0.245 nan 8.230 nan 0.000 0.433 5008 A N 0.471 123.205 122.820 -0.143 0.000 1.845 5008 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 5008 A C 2.218 179.689 177.584 -0.189 0.000 1.195 5008 A CA 1.878 53.842 52.037 -0.122 0.000 0.616 5008 A CB -0.835 18.134 19.000 -0.051 0.000 0.832 5008 A HN 0.327 nan 8.150 nan 0.000 0.443 5009 L N -0.094 120.924 121.223 -0.342 0.000 2.079 5009 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 5009 L C 2.489 179.220 176.870 -0.232 0.000 1.081 5009 L CA 2.330 56.959 54.840 -0.351 0.000 0.752 5009 L CB -0.861 40.814 42.059 -0.640 0.000 0.896 5009 L HN 0.334 nan 8.230 nan 0.000 0.433 5010 A N -0.744 121.946 122.820 -0.217 0.000 2.067 5010 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 5010 A C 2.397 179.929 177.584 -0.087 0.000 1.158 5010 A CA 1.387 53.343 52.037 -0.134 0.000 0.661 5010 A CB -0.880 18.046 19.000 -0.124 0.000 0.801 5010 A HN 0.599 nan 8.150 nan 0.000 0.452 5011 A N -0.355 122.410 122.820 -0.091 0.000 1.874 5011 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 5011 A C 1.960 179.522 177.584 -0.036 0.000 1.189 5011 A CA 1.411 53.415 52.037 -0.054 0.000 0.615 5011 A CB -0.585 18.382 19.000 -0.056 0.000 0.830 5011 A HN 0.705 nan 8.150 nan 0.000 0.443 5012 L N 0.063 121.236 121.223 -0.083 0.000 2.349 5012 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 5012 L C 2.058 178.932 176.870 0.007 0.000 1.130 5012 L CA 1.456 56.233 54.840 -0.105 0.000 0.791 5012 L CB -0.463 41.461 42.059 -0.225 0.000 0.918 5012 L HN 0.156 nan 8.230 nan 0.000 0.444 5013 V N -0.443 119.479 119.914 0.012 0.000 2.278 5013 V HA -0.204 3.916 4.120 -0.000 0.000 0.238 5013 V C 2.374 178.549 176.094 0.136 0.000 1.039 5013 V CA 1.864 64.209 62.300 0.074 0.000 1.017 5013 V CB -0.348 31.493 31.823 0.031 0.000 0.657 5013 V HN 0.336 nan 8.190 nan 0.000 0.462 5014 I N 0.228 120.843 120.570 0.076 0.000 2.194 5014 I HA -0.271 3.899 4.170 -0.000 0.000 0.246 5014 I C 2.478 178.679 176.117 0.141 0.000 1.093 5014 I CA 1.519 62.864 61.300 0.076 0.000 1.355 5014 I CB -0.591 37.404 38.000 -0.009 0.000 1.046 5014 I HN 0.336 nan 8.210 nan 0.000 0.413 5015 L N 0.534 121.833 121.223 0.127 0.000 2.046 5015 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 5015 L C 2.516 179.519 176.870 0.222 0.000 1.077 5015 L CA 1.898 56.833 54.840 0.158 0.000 0.747 5015 L CB -0.787 41.367 42.059 0.159 0.000 0.896 5015 L HN 0.062 nan 8.230 nan 0.000 0.432 5016 S N -0.753 115.123 115.700 0.293 0.000 2.368 5016 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 5016 S C 1.795 176.493 174.600 0.162 0.000 1.030 5016 S CA 1.534 59.903 58.200 0.283 0.000 0.999 5016 S CB -0.666 62.769 63.200 0.392 0.000 0.844 5016 S HN 0.579 nan 8.310 nan 0.000 0.459 5017 F N 2.253 122.240 119.950 0.062 0.000 2.069 5017 F HA -0.208 4.319 4.527 0.000 0.000 0.298 5017 F C 2.195 178.001 175.800 0.009 0.000 1.113 5017 F CA 1.386 59.402 58.000 0.027 0.000 1.214 5017 F CB -0.397 38.616 39.000 0.022 0.000 0.978 5017 F HN -0.041 nan 8.300 nan 0.000 0.474 5018 V N 0.586 120.711 119.914 0.350 0.000 2.287 5018 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 5018 V C 2.435 178.572 176.094 0.072 0.000 1.053 5018 V CA 1.965 64.389 62.300 0.206 0.000 1.027 5018 V CB -0.668 31.237 31.823 0.136 0.000 0.646 5018 V HN 0.355 nan 8.190 nan 0.000 0.447 5019 M N -0.432 119.186 119.600 0.031 0.000 2.082 5019 M HA -0.181 4.299 4.480 -0.000 0.000 0.258 5019 M C 2.314 178.558 176.300 -0.093 0.000 1.071 5019 M CA 1.812 57.077 55.300 -0.058 0.000 1.103 5019 M CB -1.385 31.142 32.600 -0.122 0.000 1.307 5019 M HN 0.292 nan 8.290 nan 0.000 0.409 5020 V N 0.892 120.740 119.914 -0.110 0.000 2.278 5020 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 5020 V C 2.505 178.523 176.094 -0.127 0.000 1.062 5020 V CA 1.690 63.901 62.300 -0.149 0.000 1.038 5020 V CB -0.742 30.941 31.823 -0.233 0.000 0.646 5020 V HN 0.338 nan 8.190 nan 0.000 0.447 5021 I N 0.395 120.902 120.570 -0.104 0.000 2.439 5021 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 5021 I C 2.400 178.495 176.117 -0.037 0.000 1.139 5021 I CA 1.604 62.871 61.300 -0.055 0.000 1.438 5021 I CB -1.998 36.013 38.000 0.017 0.000 1.085 5021 I HN 0.370 nan 8.210 nan 0.000 0.427 5022 G N 1.113 109.888 108.800 -0.041 0.000 2.679 5022 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 5022 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 5022 G C 1.763 176.597 174.900 -0.110 0.000 1.315 5022 G CA 0.997 46.061 45.100 -0.060 0.000 0.836 5022 G HN 0.150 nan 8.290 nan 0.000 0.580 5023 V N 2.566 122.380 119.914 -0.167 0.000 2.285 5023 V HA -0.238 3.881 4.120 -0.000 0.000 0.260 5023 V C 0.435 176.403 176.094 -0.211 0.000 1.089 5023 V CA 2.897 65.018 62.300 -0.299 0.000 1.082 5023 V CB -1.198 30.479 31.823 -0.244 0.000 0.681 5023 V HN 0.340 nan 8.190 nan 0.000 0.452 5024 P HA -0.078 nan 4.420 nan 0.000 0.212 5024 P C 1.907 179.222 177.300 0.025 0.000 1.180 5024 P CA 1.435 64.556 63.100 0.035 0.000 0.906 5024 P CB -0.156 31.547 31.700 0.004 0.000 0.782 5025 V N 0.198 120.106 119.914 -0.010 0.000 2.380 5025 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 5025 V C 2.386 178.474 176.094 -0.009 0.000 1.063 5025 V CA 2.274 64.572 62.300 -0.003 0.000 1.055 5025 V CB -1.899 29.918 31.823 -0.009 0.000 0.657 5025 V HN 0.112 nan 8.190 nan 0.000 0.455 5026 A N -0.485 122.297 122.820 -0.062 0.000 1.829 5026 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 5026 A C 2.063 179.636 177.584 -0.019 0.000 1.207 5026 A CA 2.198 54.176 52.037 -0.099 0.000 0.622 5026 A CB -1.068 17.784 19.000 -0.247 0.000 0.846 5026 A HN 0.488 nan 8.150 nan 0.000 0.447 5027 Y N -0.094 120.201 120.300 -0.009 0.000 2.181 5027 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 5027 Y C 2.885 178.779 175.900 -0.009 0.000 1.179 5027 Y CA 0.781 58.875 58.100 -0.010 0.000 1.179 5027 Y CB -0.938 37.513 38.460 -0.016 0.000 0.973 5027 Y HN 0.347 nan 8.280 nan 0.000 0.519 5028 A N -0.667 122.246 122.820 0.155 0.000 2.067 5028 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 5028 A C 1.215 178.831 177.584 0.052 0.000 1.156 5028 A CA 0.822 52.909 52.037 0.082 0.000 0.683 5028 A CB -0.621 18.413 19.000 0.057 0.000 0.808 5028 A HN 0.294 nan 8.150 nan 0.000 0.455 5029 S N -0.388 115.340 115.700 0.046 0.000 2.567 5029 S HA 0.481 4.951 4.470 -0.000 0.000 0.262 5029 S C -2.096 172.522 174.600 0.030 0.000 1.237 5029 S CA -1.223 56.995 58.200 0.029 0.000 1.093 5029 S CB 1.014 64.224 63.200 0.017 0.000 1.095 5029 S HN 0.066 nan 8.310 nan 0.000 0.489 5030 P HA -0.058 nan 4.420 nan 0.000 0.222 5030 P C 0.951 178.263 177.300 0.020 0.000 1.142 5030 P CA 1.358 64.475 63.100 0.029 0.000 0.788 5030 P CB -0.231 31.483 31.700 0.024 0.000 0.767 5031 Q N 0.420 120.230 119.800 0.016 0.000 2.684 5031 Q HA 0.350 4.690 4.340 -0.000 0.000 0.233 5031 Q C 0.487 176.493 176.000 0.010 0.000 1.352 5031 Q CA 0.996 56.806 55.803 0.012 0.000 0.872 5031 Q CB -2.044 26.700 28.738 0.010 0.000 1.674 5031 Q HN 0.562 nan 8.270 nan 0.000 0.558 5032 D N -2.851 117.556 120.400 0.011 0.000 2.838 5032 D HA -0.051 4.589 4.640 -0.000 0.000 0.237 5032 D C 0.415 176.721 176.300 0.010 0.000 1.059 5032 D CA 0.815 54.821 54.000 0.009 0.000 0.763 5032 D CB -2.201 38.603 40.800 0.006 0.000 1.070 5032 D HN 2.108 nan 8.370 nan 0.000 0.437 5033 W N -1.380 119.930 121.300 0.017 0.000 3.204 5033 W HA 0.474 5.134 4.660 -0.000 0.000 0.249 5033 W C 1.835 178.367 176.519 0.022 0.000 1.322 5033 W CA 1.778 59.138 57.345 0.025 0.000 1.593 5033 W CB -0.761 28.726 29.460 0.044 0.000 1.122 5033 W HN 1.300 nan 8.180 nan 0.000 0.710 5034 D N -0.433 119.975 120.400 0.013 0.000 2.323 5034 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 5034 D C 2.101 178.405 176.300 0.007 0.000 0.973 5034 D CA 1.802 55.808 54.000 0.009 0.000 0.890 5034 D CB -0.726 40.078 40.800 0.006 0.000 1.011 5034 D HN 0.516 nan 8.370 nan 0.000 0.499 5035 R N 0.507 121.010 120.500 0.006 0.000 2.062 5035 R HA 0.237 4.577 4.340 -0.000 0.000 0.231 5035 R C 2.940 179.244 176.300 0.007 0.000 1.136 5035 R CA 2.260 58.364 56.100 0.007 0.000 0.948 5035 R CB -1.679 28.624 30.300 0.005 0.000 0.845 5035 R HN 0.681 nan 8.270 nan 0.000 0.430 5036 S N 0.875 116.573 115.700 -0.004 0.000 2.399 5036 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 5036 S C 2.522 177.115 174.600 -0.011 0.000 1.022 5036 S CA 2.527 60.715 58.200 -0.020 0.000 0.983 5036 S CB -0.601 62.568 63.200 -0.052 0.000 0.803 5036 S HN 0.866 nan 8.310 nan 0.000 0.480 5037 K N -0.299 120.103 120.400 0.004 0.000 2.089 5037 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 5037 K C 2.514 179.148 176.600 0.058 0.000 1.048 5037 K CA 2.478 58.781 56.287 0.025 0.000 0.926 5037 K CB -1.952 30.560 32.500 0.019 0.000 0.714 5037 K HN 0.892 nan 8.250 nan 0.000 0.448 5038 Q N 0.569 120.398 119.800 0.049 0.000 1.969 5038 Q HA 0.150 4.490 4.340 -0.000 0.000 0.198 5038 Q C 2.550 178.628 176.000 0.130 0.000 0.978 5038 Q CA 1.501 57.356 55.803 0.086 0.000 0.830 5038 Q CB -0.759 28.009 28.738 0.050 0.000 0.896 5038 Q HN 0.627 nan 8.270 nan 0.000 0.431 5039 L N 0.022 121.285 121.223 0.067 0.000 2.011 5039 L HA -0.295 4.045 4.340 -0.000 0.000 0.225 5039 L C 2.785 179.678 176.870 0.039 0.000 1.084 5039 L CA 2.082 56.948 54.840 0.044 0.000 0.791 5039 L CB -0.746 41.318 42.059 0.008 0.000 0.898 5039 L HN 0.467 nan 8.230 nan 0.000 0.440 5040 I N -1.178 119.400 120.570 0.014 0.000 2.194 5040 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 5040 I C 2.508 178.648 176.117 0.038 0.000 1.093 5040 I CA 1.596 62.883 61.300 -0.021 0.000 1.355 5040 I CB -0.348 37.599 38.000 -0.088 0.000 1.046 5040 I HN 0.202 nan 8.210 nan 0.000 0.413 5041 F N 1.397 121.333 119.950 -0.023 0.000 2.202 5041 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 5041 F C 2.087 177.897 175.800 0.016 0.000 1.082 5041 F CA 1.413 59.413 58.000 0.001 0.000 1.313 5041 F CB -0.190 38.814 39.000 0.007 0.000 1.024 5041 F HN -0.005 nan 8.300 nan 0.000 0.495 5042 L N 0.672 121.891 121.223 -0.007 0.000 1.973 5042 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 5042 L C 2.509 179.321 176.870 -0.096 0.000 1.073 5042 L CA 2.400 57.202 54.840 -0.063 0.000 0.746 5042 L CB -1.738 40.340 42.059 0.032 0.000 0.891 5042 L HN 0.137 nan 8.230 nan 0.000 0.433 5043 G N -0.858 107.918 108.800 -0.041 0.000 2.529 5043 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 5043 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 5043 G C 1.519 176.419 174.900 -0.000 0.000 1.177 5043 G CA 1.282 46.378 45.100 -0.006 0.000 0.773 5043 G HN 0.536 nan 8.290 nan 0.000 0.573 5044 S N 0.770 116.418 115.700 -0.086 0.000 2.365 5044 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 5044 S C 2.527 177.095 174.600 -0.054 0.000 1.037 5044 S CA 1.618 59.767 58.200 -0.085 0.000 1.060 5044 S CB -1.094 62.030 63.200 -0.127 0.000 0.974 5044 S HN 0.622 nan 8.310 nan 0.000 0.427 5045 G N 2.008 110.647 108.800 -0.268 0.000 2.514 5045 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 5045 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 5045 G C 1.418 176.276 174.900 -0.070 0.000 1.198 5045 G CA 1.247 46.200 45.100 -0.246 0.000 0.780 5045 G HN 0.393 nan 8.290 nan 0.000 0.565 5046 L N -0.341 120.844 121.223 -0.063 0.000 1.997 5046 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 5046 L C 2.461 179.373 176.870 0.069 0.000 1.074 5046 L CA 2.307 57.149 54.840 0.004 0.000 0.763 5046 L CB -0.895 41.171 42.059 0.011 0.000 0.890 5046 L HN 0.463 nan 8.230 nan 0.000 0.434 5047 W N 0.398 121.657 121.300 -0.069 0.000 2.315 5047 W HA -0.284 4.376 4.660 -0.000 0.000 0.323 5047 W C 2.505 179.003 176.519 -0.034 0.000 1.233 5047 W CA 2.897 60.216 57.345 -0.044 0.000 1.267 5047 W CB -0.376 29.058 29.460 -0.043 0.000 1.160 5047 W HN 0.215 nan 8.180 nan 0.000 0.474 5048 I N 0.549 121.275 120.570 0.259 0.000 2.151 5048 I HA -0.409 3.761 4.170 -0.000 0.000 0.243 5048 I C 2.580 178.671 176.117 -0.044 0.000 1.080 5048 I CA 1.745 63.108 61.300 0.105 0.000 1.339 5048 I CB -1.406 36.680 38.000 0.144 0.000 1.039 5048 I HN 0.161 nan 8.210 nan 0.000 0.409 5049 A N 1.127 123.932 122.820 -0.024 0.000 1.851 5049 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 5049 A C 2.355 179.892 177.584 -0.080 0.000 1.195 5049 A CA 1.582 53.598 52.037 -0.036 0.000 0.622 5049 A CB -1.045 17.943 19.000 -0.020 0.000 0.831 5049 A HN 0.380 nan 8.150 nan 0.000 0.444 5050 L N -0.493 120.658 121.223 -0.119 0.000 2.010 5050 L HA -0.286 4.054 4.340 -0.000 0.000 0.219 5050 L C 2.629 179.370 176.870 -0.216 0.000 1.077 5050 L CA 1.952 56.693 54.840 -0.165 0.000 0.773 5050 L CB -0.666 41.259 42.059 -0.224 0.000 0.892 5050 L HN 0.318 nan 8.230 nan 0.000 0.436 5051 V N 0.051 119.750 119.914 -0.359 0.000 2.231 5051 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 5051 V C 2.371 178.371 176.094 -0.157 0.000 1.054 5051 V CA 2.207 64.298 62.300 -0.349 0.000 1.015 5051 V CB -0.547 30.979 31.823 -0.495 0.000 0.638 5051 V HN 0.372 nan 8.190 nan 0.000 0.444 5052 L N -0.336 120.823 121.223 -0.107 0.000 2.129 5052 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 5052 L C 2.400 179.268 176.870 -0.004 0.000 1.087 5052 L CA 1.146 55.965 54.840 -0.034 0.000 0.757 5052 L CB -0.750 41.300 42.059 -0.014 0.000 0.896 5052 L HN 0.230 nan 8.230 nan 0.000 0.434 5053 V N -1.023 118.883 119.914 -0.013 0.000 2.270 5053 V HA -0.228 3.891 4.120 -0.000 0.000 0.245 5053 V C 2.392 178.529 176.094 0.071 0.000 1.043 5053 V CA 1.571 63.892 62.300 0.034 0.000 1.014 5053 V CB -0.348 31.488 31.823 0.021 0.000 0.645 5053 V HN 0.191 nan 8.190 nan 0.000 0.447 5054 V N 1.138 121.078 119.914 0.044 0.000 2.407 5054 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 5054 V C 2.645 178.789 176.094 0.083 0.000 1.055 5054 V CA 2.086 64.466 62.300 0.133 0.000 1.049 5054 V CB -1.557 30.293 31.823 0.044 0.000 0.662 5054 V HN 0.615 nan 8.190 nan 0.000 0.455 5055 G N 0.197 109.000 108.800 0.006 0.000 2.514 5055 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.217 5055 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.217 5055 G C 1.657 176.542 174.900 -0.025 0.000 1.198 5055 G CA 1.476 46.558 45.100 -0.030 0.000 0.780 5055 G HN 0.396 nan 8.290 nan 0.000 0.565 5056 V N 0.906 120.870 119.914 0.083 0.000 2.358 5056 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 5056 V C 2.897 178.965 176.094 -0.042 0.000 1.047 5056 V CA 1.350 63.718 62.300 0.113 0.000 1.035 5056 V CB -0.492 31.384 31.823 0.087 0.000 0.658 5056 V HN 0.328 nan 8.190 nan 0.000 0.452 5057 L N 0.984 122.236 121.223 0.049 0.000 2.127 5057 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 5057 L C 2.646 179.290 176.870 -0.378 0.000 1.089 5057 L CA 1.767 56.647 54.840 0.067 0.000 0.757 5057 L CB -0.773 41.468 42.059 0.304 0.000 0.899 5057 L HN 0.556 nan 8.230 nan 0.000 0.434 5058 N N 1.007 119.392 118.700 -0.524 0.000 2.036 5058 N HA -0.274 4.466 4.740 -0.000 0.000 0.195 5058 N C 1.895 177.004 175.510 -0.668 0.000 1.037 5058 N CA 1.968 54.544 53.050 -0.789 0.000 0.855 5058 N CB -0.277 37.782 38.487 -0.713 0.000 1.033 5058 N HN 0.182 nan 8.380 nan 0.000 0.423 5059 F N 0.344 120.064 119.950 -0.383 0.000 2.161 5059 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 5059 F C 1.957 177.555 175.800 -0.337 0.000 1.089 5059 F CA 0.856 58.623 58.000 -0.388 0.000 1.282 5059 F CB -0.823 37.876 39.000 -0.502 0.000 1.010 5059 F HN -0.009 nan 8.300 nan 0.000 0.485 5060 F N -0.836 119.111 119.950 -0.005 0.000 2.699 5060 F HA -0.031 4.496 4.527 0.000 0.000 0.298 5060 F C 1.879 177.610 175.800 -0.115 0.000 1.154 5060 F CA 0.124 58.099 58.000 -0.042 0.000 1.457 5060 F CB -1.069 37.911 39.000 -0.033 0.000 1.106 5060 F HN -0.197 nan 8.300 nan 0.000 0.585 5061 V N -1.055 118.799 119.914 -0.100 0.000 2.784 5061 V HA 0.220 4.340 4.120 -0.000 0.000 0.231 5061 V C 1.656 177.679 176.094 -0.118 0.000 1.128 5061 V CA 0.472 62.678 62.300 -0.156 0.000 1.178 5061 V CB -1.106 30.481 31.823 -0.393 0.000 0.943 5061 V HN -0.060 nan 8.190 nan 0.000 0.500 5062 V N 0.000 119.803 119.914 -0.184 0.000 0.000 5062 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 5062 V CA 0.000 62.232 62.300 -0.114 0.000 0.000 5062 V CB 0.000 31.732 31.823 -0.152 0.000 0.000 5062 V HN 0.000 nan 8.190 nan 0.000 0.000