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 1r71_1_B DATA FIRST_RESID 137 DATA SEQUENCE YNEADQVIEN LQRNELTPRE IADFIGRELA KGKKKGDIAK EIGKSPAFIT DATA SEQUENCE QHVTLLDLPE KIADAFNTGR VRDVTVVNEL VTAFKKRPEE VEAWLDDDTQ DATA SEQUENCE EITRGTVKLL REFLDE 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 137 Y HA 0.000 nan 4.550 nan 0.000 0.201 137 Y C 0.000 175.900 175.900 0.001 0.000 1.272 137 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 137 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 138 N N 1.851 120.599 118.700 0.079 0.000 2.405 138 N HA 0.180 4.920 4.740 -0.000 0.000 0.299 138 N C 0.652 176.194 175.510 0.053 0.000 1.075 138 N CA -0.182 52.906 53.050 0.062 0.000 0.884 138 N CB 1.723 40.227 38.487 0.029 0.000 1.194 138 N HN 0.721 nan 8.380 nan 0.000 0.491 139 E N 2.320 122.563 120.200 0.070 0.000 2.058 139 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 139 E C 1.447 178.002 176.600 -0.076 0.000 0.997 139 E CA 1.446 57.874 56.400 0.046 0.000 0.801 139 E CB 0.007 29.809 29.700 0.170 0.000 0.746 139 E HN 0.730 nan 8.360 nan 0.000 0.450 140 A N 1.219 124.052 122.820 0.022 0.000 1.968 140 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 140 A C 1.718 179.247 177.584 -0.092 0.000 1.169 140 A CA 1.324 53.340 52.037 -0.035 0.000 0.638 140 A CB -0.192 18.922 19.000 0.190 0.000 0.812 140 A HN 0.157 nan 8.150 nan 0.000 0.446 141 D N -0.367 120.006 120.400 -0.045 0.000 2.144 141 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 141 D C 2.027 178.283 176.300 -0.074 0.000 0.984 141 D CA 1.062 55.032 54.000 -0.050 0.000 0.834 141 D CB -0.188 40.592 40.800 -0.034 0.000 0.955 141 D HN 0.326 nan 8.370 nan 0.000 0.465 142 Q N 0.504 120.257 119.800 -0.080 0.000 2.079 142 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 142 Q C 2.566 178.480 176.000 -0.143 0.000 0.974 142 Q CA 0.460 56.216 55.803 -0.079 0.000 0.840 142 Q CB -0.547 28.162 28.738 -0.048 0.000 0.898 142 Q HN 0.205 nan 8.270 nan 0.000 0.430 143 V N 1.161 120.913 119.914 -0.271 0.000 2.343 143 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 143 V C 2.344 178.314 176.094 -0.206 0.000 1.051 143 V CA 1.420 63.505 62.300 -0.358 0.000 1.036 143 V CB -0.567 30.767 31.823 -0.814 0.000 0.654 143 V HN 0.241 nan 8.190 nan 0.000 0.451 144 I N -0.218 120.254 120.570 -0.164 0.000 2.118 144 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 144 I C 2.627 178.696 176.117 -0.079 0.000 1.070 144 I CA 2.064 63.302 61.300 -0.104 0.000 1.327 144 I CB -0.413 37.541 38.000 -0.077 0.000 1.034 144 I HN 0.365 nan 8.210 nan 0.000 0.405 145 E N 0.746 120.904 120.200 -0.070 0.000 2.051 145 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 145 E C 1.861 178.437 176.600 -0.041 0.000 0.991 145 E CA 1.305 57.677 56.400 -0.047 0.000 0.799 145 E CB 0.000 29.678 29.700 -0.037 0.000 0.748 145 E HN 0.453 nan 8.360 nan 0.000 0.449 146 N N 0.476 119.145 118.700 -0.052 0.000 2.396 146 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 146 N C 1.943 177.438 175.510 -0.025 0.000 1.028 146 N CA 0.382 53.411 53.050 -0.036 0.000 0.893 146 N CB -0.067 38.393 38.487 -0.045 0.000 0.967 146 N HN 0.215 nan 8.380 nan 0.000 0.440 147 L N 0.674 121.873 121.223 -0.040 0.000 2.005 147 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 147 L C 1.965 178.828 176.870 -0.011 0.000 1.072 147 L CA 1.217 56.045 54.840 -0.020 0.000 0.744 147 L CB -0.119 41.909 42.059 -0.053 0.000 0.895 147 L HN 0.035 nan 8.230 nan 0.000 0.433 148 Q N -0.416 119.368 119.800 -0.025 0.000 2.369 148 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 148 Q C 1.849 177.845 176.000 -0.006 0.000 0.963 148 Q CA 0.978 56.770 55.803 -0.018 0.000 0.894 148 Q CB -0.020 28.702 28.738 -0.027 0.000 0.965 148 Q HN 0.328 nan 8.270 nan 0.000 0.475 149 R N 0.121 120.618 120.500 -0.005 0.000 2.310 149 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 149 R C 0.091 176.398 176.300 0.011 0.000 0.933 149 R CA -0.017 56.084 56.100 0.002 0.000 1.054 149 R CB 0.027 30.327 30.300 -0.001 0.000 0.985 149 R HN 0.216 nan 8.270 nan 0.000 0.489 150 N N 1.633 120.344 118.700 0.019 0.000 2.721 150 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 150 N C -0.513 175.015 175.510 0.031 0.000 1.072 150 N CA 0.885 53.956 53.050 0.034 0.000 0.710 150 N CB -0.500 38.008 38.487 0.035 0.000 0.993 150 N HN 0.519 nan 8.380 nan 0.000 0.547 151 E N -0.362 119.851 120.200 0.022 0.000 2.501 151 E HA 0.100 4.450 4.350 -0.000 0.000 0.200 151 E C -0.399 176.214 176.600 0.021 0.000 1.016 151 E CA -0.227 56.183 56.400 0.018 0.000 0.921 151 E CB 0.509 30.214 29.700 0.008 0.000 1.034 151 E HN 0.101 nan 8.360 nan 0.000 0.468 152 L N 1.858 123.101 121.223 0.034 0.000 2.313 152 L HA 0.189 4.529 4.340 -0.000 0.000 0.283 152 L C 0.652 177.566 176.870 0.072 0.000 1.013 152 L CA -0.549 54.317 54.840 0.044 0.000 0.816 152 L CB 1.328 43.409 42.059 0.037 0.000 1.236 152 L HN -0.015 nan 8.230 nan 0.000 0.419 153 T N 1.484 116.082 114.554 0.073 0.000 2.856 153 T HA 0.210 4.560 4.350 -0.000 0.000 0.306 153 T C -1.794 172.997 174.700 0.151 0.000 1.062 153 T CA -1.176 60.983 62.100 0.098 0.000 1.083 153 T CB 0.418 69.332 68.868 0.077 0.000 0.984 153 T HN 0.426 nan 8.240 nan 0.000 0.542 154 P HA -0.159 nan 4.420 nan 0.000 0.216 154 P C 1.693 179.146 177.300 0.254 0.000 1.154 154 P CA 1.146 64.413 63.100 0.278 0.000 0.865 154 P CB 0.015 31.881 31.700 0.278 0.000 0.789 155 R N 0.135 120.773 120.500 0.229 0.000 2.096 155 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 155 R C 1.998 178.383 176.300 0.142 0.000 1.127 155 R CA 1.517 57.728 56.100 0.186 0.000 0.968 155 R CB -0.266 30.140 30.300 0.176 0.000 0.861 155 R HN 0.249 nan 8.270 nan 0.000 0.440 156 E N 0.073 120.349 120.200 0.126 0.000 2.072 156 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 156 E C 2.011 178.694 176.600 0.138 0.000 0.985 156 E CA 1.265 57.731 56.400 0.110 0.000 0.801 156 E CB -0.043 29.704 29.700 0.077 0.000 0.750 156 E HN 0.359 nan 8.360 nan 0.000 0.452 157 I N 1.160 121.809 120.570 0.132 0.000 2.252 157 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 157 I C 2.506 178.719 176.117 0.160 0.000 1.102 157 I CA 0.897 62.273 61.300 0.127 0.000 1.385 157 I CB -0.240 37.742 38.000 -0.031 0.000 1.064 157 I HN 0.081 nan 8.210 nan 0.000 0.414 158 A N 0.499 123.414 122.820 0.157 0.000 1.883 158 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 158 A C 1.976 179.624 177.584 0.106 0.000 1.186 158 A CA 2.187 54.304 52.037 0.133 0.000 0.624 158 A CB -0.647 18.422 19.000 0.115 0.000 0.822 158 A HN 0.335 nan 8.150 nan 0.000 0.444 159 D N -1.112 119.361 120.400 0.123 0.000 2.104 159 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 159 D C 1.599 177.977 176.300 0.130 0.000 0.994 159 D CA 1.370 55.434 54.000 0.107 0.000 0.830 159 D CB -0.484 40.381 40.800 0.109 0.000 0.959 159 D HN 0.471 nan 8.370 nan 0.000 0.452 160 F N 1.098 121.068 119.950 0.033 0.000 2.216 160 F HA -0.091 4.436 4.527 0.000 0.000 0.300 160 F C 2.025 177.843 175.800 0.031 0.000 1.085 160 F CA 0.892 58.910 58.000 0.030 0.000 1.326 160 F CB -0.206 38.813 39.000 0.031 0.000 1.027 160 F HN -0.109 nan 8.300 nan 0.000 0.497 161 I N -0.053 120.461 120.570 -0.093 0.000 2.286 161 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 161 I C 2.773 178.785 176.117 -0.174 0.000 1.104 161 I CA 1.263 62.452 61.300 -0.186 0.000 1.397 161 I CB -1.209 36.792 38.000 0.002 0.000 1.072 161 I HN 0.245 nan 8.210 nan 0.000 0.417 162 G N 0.578 109.327 108.800 -0.085 0.000 2.418 162 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 162 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 162 G C 1.762 176.609 174.900 -0.088 0.000 1.158 162 G CA 0.780 45.843 45.100 -0.063 0.000 0.771 162 G HN 0.264 nan 8.290 nan 0.000 0.545 163 R N 0.203 120.636 120.500 -0.111 0.000 2.096 163 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 163 R C 2.377 178.574 176.300 -0.170 0.000 1.127 163 R CA 1.451 57.487 56.100 -0.107 0.000 0.968 163 R CB -0.098 30.165 30.300 -0.061 0.000 0.861 163 R HN 0.222 nan 8.270 nan 0.000 0.440 164 E N 0.545 120.556 120.200 -0.315 0.000 2.150 164 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 164 E C 2.058 178.566 176.600 -0.154 0.000 0.985 164 E CA 0.883 57.114 56.400 -0.281 0.000 0.814 164 E CB -0.083 29.363 29.700 -0.424 0.000 0.752 164 E HN 0.426 nan 8.360 nan 0.000 0.466 165 L N 0.413 121.557 121.223 -0.130 0.000 2.072 165 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 165 L C 2.468 179.305 176.870 -0.055 0.000 1.079 165 L CA 1.036 55.830 54.840 -0.076 0.000 0.752 165 L CB -0.449 41.575 42.059 -0.059 0.000 0.906 165 L HN 0.044 nan 8.230 nan 0.000 0.436 166 A N -0.192 122.595 122.820 -0.055 0.000 2.019 166 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 166 A C 2.059 179.624 177.584 -0.033 0.000 1.164 166 A CA 1.298 53.313 52.037 -0.037 0.000 0.644 166 A CB -0.300 18.681 19.000 -0.030 0.000 0.805 166 A HN 0.316 nan 8.150 nan 0.000 0.449 167 K N -1.125 119.249 120.400 -0.044 0.000 2.505 167 K HA 0.218 4.538 4.320 -0.000 0.000 0.192 167 K C 0.979 177.561 176.600 -0.029 0.000 1.025 167 K CA 0.421 56.688 56.287 -0.034 0.000 1.086 167 K CB -0.148 32.329 32.500 -0.039 0.000 0.840 167 K HN 0.624 nan 8.250 nan 0.000 0.514 168 G N 1.817 110.599 108.800 -0.031 0.000 2.159 168 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 168 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 168 G C -0.080 174.805 174.900 -0.026 0.000 0.977 168 G CA -0.070 45.016 45.100 -0.024 0.000 0.652 168 G HN 0.152 nan 8.290 nan 0.000 0.531 169 K N 0.477 120.855 120.400 -0.037 0.000 2.202 169 K HA 0.348 4.667 4.320 -0.000 0.000 0.264 169 K C 0.484 177.067 176.600 -0.029 0.000 1.010 169 K CA -0.144 56.122 56.287 -0.034 0.000 0.940 169 K CB 0.705 33.175 32.500 -0.050 0.000 0.983 169 K HN 0.135 nan 8.250 nan 0.000 0.475 170 K N 2.576 122.966 120.400 -0.017 0.000 2.172 170 K HA 0.144 4.463 4.320 -0.000 0.000 0.276 170 K C 0.962 177.558 176.600 -0.005 0.000 1.013 170 K CA -0.342 55.939 56.287 -0.010 0.000 0.913 170 K CB 1.240 33.738 32.500 -0.004 0.000 1.055 170 K HN 0.426 nan 8.250 nan 0.000 0.461 171 K N 1.219 121.619 120.400 -0.001 0.000 2.049 171 K HA -0.267 4.053 4.320 -0.000 0.000 0.219 171 K C 1.985 178.601 176.600 0.025 0.000 1.056 171 K CA 2.288 58.584 56.287 0.014 0.000 0.946 171 K CB -0.447 32.065 32.500 0.020 0.000 0.723 171 K HN 0.894 nan 8.250 nan 0.000 0.453 172 G N 1.114 109.927 108.800 0.021 0.000 2.450 172 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 172 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 172 G C 0.987 175.899 174.900 0.019 0.000 1.130 172 G CA 1.285 46.399 45.100 0.023 0.000 0.760 172 G HN 0.245 nan 8.290 nan 0.000 0.557 173 D N 0.441 120.848 120.400 0.012 0.000 2.162 173 D HA -0.006 4.634 4.640 -0.000 0.000 0.203 173 D C 2.550 178.859 176.300 0.016 0.000 0.967 173 D CA 0.258 54.264 54.000 0.010 0.000 0.840 173 D CB -0.101 40.702 40.800 0.004 0.000 0.972 173 D HN 0.379 nan 8.370 nan 0.000 0.482 174 I N 1.323 121.902 120.570 0.015 0.000 2.286 174 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 174 I C 2.462 178.614 176.117 0.058 0.000 1.115 174 I CA 0.888 62.204 61.300 0.027 0.000 1.392 174 I CB -0.187 37.811 38.000 -0.003 0.000 1.065 174 I HN -0.091 nan 8.210 nan 0.000 0.418 175 A N 1.071 123.921 122.820 0.050 0.000 1.858 175 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 175 A C 2.341 179.923 177.584 -0.002 0.000 1.190 175 A CA 1.772 53.830 52.037 0.034 0.000 0.617 175 A CB -0.491 18.535 19.000 0.043 0.000 0.827 175 A HN 0.318 nan 8.150 nan 0.000 0.443 176 K N -0.134 120.269 120.400 0.006 0.000 2.097 176 K HA -0.190 4.129 4.320 -0.000 0.000 0.206 176 K C 2.031 178.632 176.600 0.002 0.000 1.049 176 K CA 1.574 57.860 56.287 -0.003 0.000 0.933 176 K CB -0.205 32.297 32.500 0.002 0.000 0.717 176 K HN 0.855 nan 8.250 nan 0.000 0.442 177 E N 1.556 121.770 120.200 0.024 0.000 2.268 177 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 177 E C 1.567 178.190 176.600 0.038 0.000 0.995 177 E CA 1.063 57.488 56.400 0.041 0.000 0.836 177 E CB -0.256 29.487 29.700 0.072 0.000 0.763 177 E HN 0.560 nan 8.360 nan 0.000 0.491 178 I N -3.480 117.104 120.570 0.023 0.000 3.974 178 I HA 0.497 4.667 4.170 -0.000 0.000 0.334 178 I C 1.044 177.099 176.117 -0.104 0.000 1.437 178 I CA 0.014 61.298 61.300 -0.026 0.000 1.113 178 I CB 0.492 38.496 38.000 0.006 0.000 1.063 178 I HN 0.094 nan 8.210 nan 0.000 0.400 179 G N 2.229 110.979 108.800 -0.084 0.000 2.283 179 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.280 179 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.280 179 G C 0.075 174.872 174.900 -0.171 0.000 1.029 179 G CA 0.426 45.465 45.100 -0.102 0.000 0.840 179 G HN 0.477 nan 8.290 nan 0.000 0.505 180 K N -0.225 120.034 120.400 -0.235 0.000 2.303 180 K HA 0.703 5.023 4.320 -0.000 0.000 0.233 180 K C 0.752 177.267 176.600 -0.141 0.000 1.046 180 K CA -0.057 56.022 56.287 -0.346 0.000 0.895 180 K CB 1.342 33.272 32.500 -0.951 0.000 1.220 180 K HN 0.495 nan 8.250 nan 0.000 0.470 181 S N -0.147 115.520 115.700 -0.056 0.000 2.617 181 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 181 S C -1.928 172.742 174.600 0.116 0.000 1.292 181 S CA -0.980 57.248 58.200 0.047 0.000 1.010 181 S CB 1.202 64.449 63.200 0.078 0.000 0.944 181 S HN 0.200 nan 8.310 nan 0.000 0.536 182 P HA -0.086 nan 4.420 nan 0.000 0.216 182 P C 1.563 178.936 177.300 0.123 0.000 1.150 182 P CA 1.931 65.087 63.100 0.094 0.000 0.843 182 P CB -0.232 31.503 31.700 0.057 0.000 0.787 183 A N -1.177 121.716 122.820 0.122 0.000 1.933 183 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 183 A C 2.115 179.806 177.584 0.178 0.000 1.175 183 A CA 1.365 53.473 52.037 0.118 0.000 0.628 183 A CB -1.858 17.198 19.000 0.094 0.000 0.814 183 A HN 0.205 nan 8.150 nan 0.000 0.444 184 F N 0.710 120.711 119.950 0.085 0.000 2.134 184 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 184 F C 1.932 177.864 175.800 0.220 0.000 1.097 184 F CA 1.584 59.682 58.000 0.164 0.000 1.264 184 F CB -0.009 39.056 39.000 0.108 0.000 1.001 184 F HN 0.141 nan 8.300 nan 0.000 0.479 185 I N 0.408 121.210 120.570 0.387 0.000 2.179 185 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 185 I C 2.310 178.493 176.117 0.111 0.000 1.088 185 I CA 1.795 63.236 61.300 0.234 0.000 1.357 185 I CB -1.834 36.278 38.000 0.186 0.000 1.051 185 I HN 0.202 nan 8.210 nan 0.000 0.409 186 T N 0.748 115.349 114.554 0.079 0.000 2.652 186 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 186 T C 1.888 176.567 174.700 -0.036 0.000 1.039 186 T CA 1.339 63.450 62.100 0.019 0.000 1.153 186 T CB -0.347 68.529 68.868 0.013 0.000 0.863 186 T HN 0.382 nan 8.240 nan 0.000 0.428 187 Q N -0.002 119.754 119.800 -0.073 0.000 2.152 187 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 187 Q C 2.251 178.042 176.000 -0.347 0.000 0.985 187 Q CA 1.451 57.118 55.803 -0.227 0.000 0.863 187 Q CB -0.235 28.314 28.738 -0.314 0.000 0.904 187 Q HN 0.716 nan 8.270 nan 0.000 0.422 188 H N -1.097 117.835 119.070 -0.231 0.000 2.465 188 H HA 0.025 4.581 4.556 -0.000 0.000 0.289 188 H C 2.261 177.514 175.328 -0.125 0.000 1.022 188 H CA 0.699 56.620 56.048 -0.211 0.000 1.340 188 H CB 0.378 29.979 29.762 -0.268 0.000 1.437 188 H HN 0.050 nan 8.280 nan 0.000 0.539 189 V N 1.103 121.026 119.914 0.014 0.000 2.407 189 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 189 V C 2.349 178.414 176.094 -0.048 0.000 1.055 189 V CA 1.972 64.268 62.300 -0.007 0.000 1.049 189 V CB -0.689 31.133 31.823 -0.002 0.000 0.662 189 V HN 0.464 nan 8.190 nan 0.000 0.455 190 T N 0.779 115.282 114.554 -0.085 0.000 2.737 190 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 190 T C 1.692 176.306 174.700 -0.144 0.000 1.040 190 T CA 1.556 63.586 62.100 -0.116 0.000 1.142 190 T CB -0.336 68.440 68.868 -0.153 0.000 0.861 190 T HN 0.393 nan 8.240 nan 0.000 0.456 191 L N 0.304 121.427 121.223 -0.167 0.000 2.465 191 L HA 0.127 4.467 4.340 -0.000 0.000 0.224 191 L C 2.046 178.867 176.870 -0.082 0.000 1.145 191 L CA 0.461 55.190 54.840 -0.186 0.000 0.834 191 L CB -0.527 41.402 42.059 -0.216 0.000 0.944 191 L HN 0.266 nan 8.230 nan 0.000 0.451 192 L N -0.673 120.518 121.223 -0.052 0.000 2.418 192 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 192 L C 0.391 177.244 176.870 -0.028 0.000 1.125 192 L CA 0.634 55.461 54.840 -0.022 0.000 0.835 192 L CB 0.009 42.060 42.059 -0.012 0.000 0.953 192 L HN 0.181 nan 8.230 nan 0.000 0.454 193 D N -0.052 120.318 120.400 -0.050 0.000 2.968 193 D HA 0.245 4.885 4.640 -0.000 0.000 0.301 193 D C -0.486 175.767 176.300 -0.079 0.000 1.226 193 D CA -0.169 53.801 54.000 -0.049 0.000 0.746 193 D CB 0.239 41.017 40.800 -0.037 0.000 1.278 193 D HN -0.090 nan 8.370 nan 0.000 0.544 194 L N 1.414 122.580 121.223 -0.094 0.000 2.371 194 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 194 L C -1.594 175.177 176.870 -0.166 0.000 1.124 194 L CA -1.605 53.150 54.840 -0.143 0.000 0.816 194 L CB 0.394 42.372 42.059 -0.134 0.000 1.129 194 L HN 0.080 nan 8.230 nan 0.000 0.448 195 P HA -0.057 nan 4.420 nan 0.000 0.265 195 P C 0.483 177.644 177.300 -0.232 0.000 1.187 195 P CA -0.086 62.792 63.100 -0.369 0.000 0.766 195 P CB 0.552 31.662 31.700 -0.983 0.000 0.820 196 E N 2.644 122.769 120.200 -0.126 0.000 2.070 196 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 196 E C 1.521 178.097 176.600 -0.040 0.000 1.004 196 E CA 1.629 57.998 56.400 -0.052 0.000 0.805 196 E CB -0.157 29.537 29.700 -0.009 0.000 0.744 196 E HN 0.161 nan 8.360 nan 0.000 0.451 197 K N 0.535 120.911 120.400 -0.041 0.000 2.097 197 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 197 K C 1.976 178.574 176.600 -0.002 0.000 1.050 197 K CA 1.358 57.647 56.287 0.003 0.000 0.938 197 K CB -0.193 32.342 32.500 0.057 0.000 0.718 197 K HN 0.311 nan 8.250 nan 0.000 0.442 198 I N 0.137 120.667 120.570 -0.067 0.000 2.252 198 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 198 I C 2.199 178.318 176.117 0.004 0.000 1.102 198 I CA 1.045 62.319 61.300 -0.044 0.000 1.385 198 I CB -0.381 37.531 38.000 -0.147 0.000 1.064 198 I HN 0.182 nan 8.210 nan 0.000 0.414 199 A N 0.573 123.382 122.820 -0.019 0.000 1.940 199 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 199 A C 1.941 179.579 177.584 0.091 0.000 1.176 199 A CA 2.073 54.141 52.037 0.051 0.000 0.631 199 A CB -0.541 18.467 19.000 0.014 0.000 0.814 199 A HN 0.362 nan 8.150 nan 0.000 0.446 200 D N -0.021 120.408 120.400 0.049 0.000 2.123 200 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 200 D C 2.294 178.624 176.300 0.051 0.000 0.976 200 D CA 1.429 55.453 54.000 0.040 0.000 0.831 200 D CB -0.501 40.313 40.800 0.023 0.000 0.974 200 D HN 0.412 nan 8.370 nan 0.000 0.469 201 A N 0.467 123.328 122.820 0.068 0.000 1.940 201 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 201 A C 2.058 179.720 177.584 0.130 0.000 1.176 201 A CA 1.110 53.195 52.037 0.080 0.000 0.631 201 A CB -0.823 18.232 19.000 0.092 0.000 0.814 201 A HN 0.232 nan 8.150 nan 0.000 0.446 202 F N 1.126 121.067 119.950 -0.015 0.000 2.118 202 F HA -0.043 4.484 4.527 -0.000 0.000 0.293 202 F C 1.953 177.744 175.800 -0.015 0.000 1.102 202 F CA 1.592 59.582 58.000 -0.017 0.000 1.247 202 F CB -0.272 38.712 39.000 -0.027 0.000 1.017 202 F HN 0.188 nan 8.300 nan 0.000 0.475 203 N N -0.613 118.081 118.700 -0.009 0.000 2.289 203 N HA -0.147 4.592 4.740 -0.000 0.000 0.184 203 N C 1.718 177.150 175.510 -0.131 0.000 1.016 203 N CA 1.587 54.567 53.050 -0.116 0.000 0.872 203 N CB -0.713 37.772 38.487 -0.003 0.000 0.973 203 N HN 0.259 nan 8.380 nan 0.000 0.433 204 T N -0.857 113.648 114.554 -0.082 0.000 3.107 204 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 204 T C 1.011 175.662 174.700 -0.083 0.000 1.096 204 T CA 0.595 62.655 62.100 -0.067 0.000 1.012 204 T CB -0.361 68.488 68.868 -0.031 0.000 0.977 204 T HN 0.432 nan 8.240 nan 0.000 0.527 205 G N 1.822 110.544 108.800 -0.131 0.000 2.155 205 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 205 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 205 G C 0.850 175.719 174.900 -0.052 0.000 0.983 205 G CA 0.756 45.786 45.100 -0.118 0.000 0.676 205 G HN 0.576 nan 8.290 nan 0.000 0.528 206 R N -0.621 119.865 120.500 -0.025 0.000 2.193 206 R HA 0.339 4.679 4.340 -0.000 0.000 0.213 206 R C 0.346 176.668 176.300 0.036 0.000 1.055 206 R CA 1.417 57.517 56.100 0.000 0.000 0.995 206 R CB 0.166 30.466 30.300 0.000 0.000 0.893 206 R HN 0.370 nan 8.270 nan 0.000 0.459 207 V N 1.077 121.038 119.914 0.077 0.000 2.569 207 V HA 0.301 4.420 4.120 -0.000 0.000 0.301 207 V C -0.564 175.643 176.094 0.188 0.000 1.044 207 V CA -0.803 61.579 62.300 0.137 0.000 0.874 207 V CB 1.842 33.773 31.823 0.181 0.000 1.002 207 V HN 0.192 nan 8.190 nan 0.000 0.424 208 R N 1.033 121.619 120.500 0.143 0.000 2.476 208 R HA 0.252 4.592 4.340 -0.000 0.000 0.276 208 R C 0.255 176.672 176.300 0.195 0.000 0.941 208 R CA -0.229 55.961 56.100 0.150 0.000 1.088 208 R CB 0.221 30.549 30.300 0.045 0.000 1.216 208 R HN 0.639 nan 8.270 nan 0.000 0.533 209 D N 0.656 121.144 120.400 0.146 0.000 2.380 209 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 209 D C 1.019 177.342 176.300 0.039 0.000 1.154 209 D CA -0.114 53.938 54.000 0.085 0.000 0.859 209 D CB 1.357 42.194 40.800 0.062 0.000 1.045 209 D HN -0.199 nan 8.370 nan 0.000 0.495 210 V N 3.638 123.548 119.914 -0.007 0.000 2.469 210 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 210 V C 2.315 178.310 176.094 -0.164 0.000 1.064 210 V CA 1.893 64.099 62.300 -0.157 0.000 1.066 210 V CB -0.484 31.200 31.823 -0.233 0.000 0.667 210 V HN 0.601 nan 8.190 nan 0.000 0.461 211 T N -0.384 114.118 114.554 -0.087 0.000 2.812 211 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 211 T C 1.973 176.641 174.700 -0.053 0.000 1.042 211 T CA 1.464 63.522 62.100 -0.069 0.000 1.140 211 T CB -0.122 68.729 68.868 -0.029 0.000 0.870 211 T HN 0.286 nan 8.240 nan 0.000 0.445 212 V N 1.461 121.362 119.914 -0.023 0.000 2.343 212 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 212 V C 2.666 178.749 176.094 -0.018 0.000 1.051 212 V CA 1.323 63.625 62.300 0.003 0.000 1.036 212 V CB -0.723 31.128 31.823 0.048 0.000 0.654 212 V HN 0.308 nan 8.190 nan 0.000 0.451 213 V N 0.502 120.379 119.914 -0.062 0.000 2.252 213 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 213 V C 2.266 178.284 176.094 -0.127 0.000 1.056 213 V CA 2.485 64.709 62.300 -0.126 0.000 1.022 213 V CB -0.887 30.756 31.823 -0.301 0.000 0.641 213 V HN 0.615 nan 8.190 nan 0.000 0.445 214 N N -0.401 118.216 118.700 -0.138 0.000 2.166 214 N HA -0.188 4.551 4.740 -0.000 0.000 0.186 214 N C 1.888 177.358 175.510 -0.067 0.000 1.019 214 N CA 1.535 54.516 53.050 -0.115 0.000 0.856 214 N CB -0.086 38.330 38.487 -0.119 0.000 0.993 214 N HN 0.634 nan 8.380 nan 0.000 0.426 215 E N 0.850 121.019 120.200 -0.052 0.000 2.072 215 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 215 E C 2.170 178.755 176.600 -0.026 0.000 0.985 215 E CA 0.484 56.863 56.400 -0.036 0.000 0.801 215 E CB 0.019 29.699 29.700 -0.033 0.000 0.750 215 E HN 0.280 nan 8.360 nan 0.000 0.452 216 L N 0.388 121.602 121.223 -0.015 0.000 2.012 216 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 216 L C 2.447 179.344 176.870 0.044 0.000 1.073 216 L CA 0.883 55.735 54.840 0.020 0.000 0.748 216 L CB -0.438 41.649 42.059 0.047 0.000 0.891 216 L HN 0.081 nan 8.230 nan 0.000 0.431 217 V N -0.754 119.155 119.914 -0.010 0.000 2.343 217 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 217 V C 2.544 178.683 176.094 0.075 0.000 1.051 217 V CA 2.305 64.606 62.300 0.001 0.000 1.036 217 V CB -0.747 31.032 31.823 -0.073 0.000 0.654 217 V HN 0.479 nan 8.190 nan 0.000 0.451 218 T N 0.405 114.975 114.554 0.027 0.000 2.684 218 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 218 T C 2.076 176.798 174.700 0.035 0.000 1.036 218 T CA 1.751 63.864 62.100 0.023 0.000 1.148 218 T CB -0.448 68.416 68.868 -0.007 0.000 0.863 218 T HN 0.580 nan 8.240 nan 0.000 0.436 219 A N 0.785 123.622 122.820 0.027 0.000 1.908 219 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 219 A C 2.037 179.651 177.584 0.049 0.000 1.181 219 A CA 1.501 53.541 52.037 0.005 0.000 0.627 219 A CB -1.007 17.973 19.000 -0.034 0.000 0.818 219 A HN 0.523 nan 8.150 nan 0.000 0.445 220 F N 0.697 120.623 119.950 -0.040 0.000 2.102 220 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 220 F C 2.162 177.949 175.800 -0.022 0.000 1.105 220 F CA 2.204 60.191 58.000 -0.021 0.000 1.239 220 F CB -0.176 38.820 39.000 -0.007 0.000 0.991 220 F HN 0.119 nan 8.300 nan 0.000 0.474 221 K N -0.031 120.510 120.400 0.235 0.000 2.127 221 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 221 K C 1.997 178.573 176.600 -0.040 0.000 1.047 221 K CA 1.576 57.924 56.287 0.102 0.000 0.927 221 K CB -0.116 32.439 32.500 0.092 0.000 0.716 221 K HN 0.164 nan 8.250 nan 0.000 0.450 222 K N 0.132 120.497 120.400 -0.057 0.000 2.166 222 K HA 0.050 4.369 4.320 -0.000 0.000 0.201 222 K C 0.550 177.070 176.600 -0.133 0.000 1.052 222 K CA 0.828 57.065 56.287 -0.083 0.000 0.969 222 K CB 0.451 32.910 32.500 -0.067 0.000 0.761 222 K HN 0.078 nan 8.250 nan 0.000 0.459 223 R N 0.192 120.583 120.500 -0.181 0.000 2.754 223 R HA 0.162 4.502 4.340 -0.000 0.000 0.255 223 R C -2.324 173.797 176.300 -0.298 0.000 1.723 223 R CA -1.065 54.914 56.100 -0.201 0.000 1.596 223 R CB 1.221 31.433 30.300 -0.148 0.000 1.424 223 R HN -0.098 nan 8.270 nan 0.000 0.662 224 P HA -0.192 nan 4.420 nan 0.000 0.214 224 P C 0.611 177.665 177.300 -0.409 0.000 1.163 224 P CA 1.476 64.022 63.100 -0.924 0.000 0.889 224 P CB 0.400 31.541 31.700 -0.932 0.000 0.790 225 E N -0.325 119.751 120.200 -0.207 0.000 2.150 225 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 225 E C 1.942 178.548 176.600 0.010 0.000 0.985 225 E CA 0.898 57.263 56.400 -0.057 0.000 0.814 225 E CB -0.472 29.206 29.700 -0.038 0.000 0.752 225 E HN 0.458 nan 8.360 nan 0.000 0.466 226 E N 0.581 120.773 120.200 -0.015 0.000 2.106 226 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 226 E C 2.155 178.830 176.600 0.126 0.000 0.984 226 E CA 1.041 57.472 56.400 0.051 0.000 0.806 226 E CB 0.019 29.717 29.700 -0.004 0.000 0.750 226 E HN 0.100 nan 8.360 nan 0.000 0.458 227 V N 1.967 121.940 119.914 0.099 0.000 2.379 227 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 227 V C 2.239 178.530 176.094 0.328 0.000 1.044 227 V CA 1.540 63.971 62.300 0.217 0.000 1.036 227 V CB -0.384 31.591 31.823 0.252 0.000 0.664 227 V HN 0.192 nan 8.190 nan 0.000 0.453 228 E N 0.415 120.779 120.200 0.274 0.000 2.077 228 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 228 E C 2.361 179.082 176.600 0.201 0.000 0.989 228 E CA 1.536 58.088 56.400 0.253 0.000 0.800 228 E CB -0.286 29.541 29.700 0.213 0.000 0.746 228 E HN 0.580 nan 8.360 nan 0.000 0.452 229 A N 0.725 123.658 122.820 0.188 0.000 1.873 229 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 229 A C 1.943 179.638 177.584 0.186 0.000 1.186 229 A CA 1.321 53.452 52.037 0.156 0.000 0.616 229 A CB -1.124 17.963 19.000 0.146 0.000 0.823 229 A HN 0.445 nan 8.150 nan 0.000 0.442 230 W N 0.605 121.947 121.300 0.069 0.000 2.342 230 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 230 W C 1.685 178.235 176.519 0.053 0.000 1.213 230 W CA 1.948 59.330 57.345 0.062 0.000 1.251 230 W CB -0.185 29.323 29.460 0.079 0.000 1.136 230 W HN 0.257 nan 8.180 nan 0.000 0.526 231 L N -0.294 121.048 121.223 0.199 0.000 2.179 231 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 231 L C 2.106 178.953 176.870 -0.037 0.000 1.096 231 L CA 1.111 55.970 54.840 0.032 0.000 0.779 231 L CB -0.785 41.377 42.059 0.172 0.000 0.922 231 L HN -0.156 nan 8.230 nan 0.000 0.443 232 D N -0.023 120.386 120.400 0.015 0.000 2.219 232 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 232 D C 0.658 176.931 176.300 -0.045 0.000 0.970 232 D CA 0.835 54.835 54.000 0.001 0.000 0.851 232 D CB -0.069 40.750 40.800 0.032 0.000 0.943 232 D HN 0.183 nan 8.370 nan 0.000 0.488 233 D N 0.979 121.325 120.400 -0.089 0.000 2.348 233 D HA -0.052 4.588 4.640 -0.000 0.000 0.259 233 D C 0.503 176.699 176.300 -0.174 0.000 1.296 233 D CA -0.215 53.708 54.000 -0.128 0.000 0.931 233 D CB 0.546 41.250 40.800 -0.162 0.000 1.067 233 D HN 0.090 nan 8.370 nan 0.000 0.503 234 D N 1.100 121.429 120.400 -0.118 0.000 2.363 234 D HA -0.121 4.519 4.640 -0.000 0.000 0.220 234 D C 1.443 177.672 176.300 -0.119 0.000 0.994 234 D CA 0.427 54.359 54.000 -0.113 0.000 0.890 234 D CB 0.006 40.764 40.800 -0.070 0.000 0.906 234 D HN 0.270 nan 8.370 nan 0.000 0.530 235 T N -0.738 113.743 114.554 -0.123 0.000 2.915 235 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 235 T C 0.680 175.289 174.700 -0.152 0.000 1.071 235 T CA 0.376 62.409 62.100 -0.112 0.000 1.132 235 T CB -0.386 68.428 68.868 -0.091 0.000 0.878 235 T HN 0.114 nan 8.240 nan 0.000 0.479 236 Q N 2.614 122.266 119.800 -0.248 0.000 2.239 236 Q HA 0.038 4.378 4.340 -0.000 0.000 0.286 236 Q C -0.349 175.493 176.000 -0.263 0.000 1.102 236 Q CA 0.178 55.765 55.803 -0.360 0.000 0.936 236 Q CB 0.395 28.667 28.738 -0.777 0.000 1.127 236 Q HN 0.191 nan 8.270 nan 0.000 0.380 237 E N 3.770 123.884 120.200 -0.143 0.000 2.384 237 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 237 E C -0.791 175.805 176.600 -0.007 0.000 1.012 237 E CA 0.176 56.542 56.400 -0.056 0.000 0.901 237 E CB 0.382 30.079 29.700 -0.005 0.000 0.967 237 E HN 0.615 nan 8.360 nan 0.000 0.435 238 I N 5.135 125.725 120.570 0.032 0.000 2.405 238 I HA 0.266 4.436 4.170 -0.000 0.000 0.280 238 I C -0.012 176.184 176.117 0.132 0.000 1.027 238 I CA -0.538 60.849 61.300 0.145 0.000 1.161 238 I CB 0.779 38.857 38.000 0.130 0.000 1.300 238 I HN 0.489 nan 8.210 nan 0.000 0.463 239 T N 1.175 115.820 114.554 0.152 0.000 2.831 239 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 239 T C 0.990 175.752 174.700 0.103 0.000 1.070 239 T CA -0.919 61.244 62.100 0.104 0.000 1.010 239 T CB 2.039 70.955 68.868 0.080 0.000 1.264 239 T HN 0.442 nan 8.240 nan 0.000 0.532 240 R N -0.085 120.456 120.500 0.067 0.000 2.115 240 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 240 R C 2.533 178.858 176.300 0.043 0.000 1.111 240 R CA 1.358 57.486 56.100 0.046 0.000 0.976 240 R CB -0.877 29.442 30.300 0.032 0.000 0.870 240 R HN 0.829 nan 8.270 nan 0.000 0.445 241 G N -0.126 108.705 108.800 0.052 0.000 2.408 241 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 241 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 241 G C 1.417 176.353 174.900 0.060 0.000 1.150 241 G CA 0.989 46.117 45.100 0.047 0.000 0.776 241 G HN 0.223 nan 8.290 nan 0.000 0.542 242 T N 0.048 114.664 114.554 0.103 0.000 2.937 242 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 242 T C 2.614 177.378 174.700 0.105 0.000 1.051 242 T CA 0.926 63.129 62.100 0.171 0.000 1.141 242 T CB -0.079 68.950 68.868 0.269 0.000 0.879 242 T HN 0.029 nan 8.240 nan 0.000 0.459 243 V N 1.923 121.869 119.914 0.054 0.000 2.407 243 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 243 V C 2.438 178.450 176.094 -0.137 0.000 1.055 243 V CA 1.792 64.008 62.300 -0.140 0.000 1.049 243 V CB -0.517 31.273 31.823 -0.056 0.000 0.662 243 V HN 0.472 nan 8.190 nan 0.000 0.455 244 K N 0.113 120.484 120.400 -0.049 0.000 2.097 244 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 244 K C 2.119 178.694 176.600 -0.040 0.000 1.049 244 K CA 1.513 57.776 56.287 -0.040 0.000 0.933 244 K CB -0.218 32.276 32.500 -0.010 0.000 0.717 244 K HN 0.398 nan 8.250 nan 0.000 0.442 245 L N 1.008 122.217 121.223 -0.024 0.000 2.017 245 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 245 L C 2.513 179.368 176.870 -0.025 0.000 1.073 245 L CA 0.739 55.577 54.840 -0.003 0.000 0.745 245 L CB -0.612 41.462 42.059 0.024 0.000 0.894 245 L HN 0.263 nan 8.230 nan 0.000 0.432 246 L N 0.037 121.172 121.223 -0.147 0.000 2.013 246 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 246 L C 2.662 179.460 176.870 -0.121 0.000 1.073 246 L CA 1.860 56.545 54.840 -0.259 0.000 0.753 246 L CB -0.515 41.045 42.059 -0.831 0.000 0.890 246 L HN 0.115 nan 8.230 nan 0.000 0.432 247 R N -0.649 119.768 120.500 -0.138 0.000 2.115 247 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 247 R C 2.216 178.486 176.300 -0.049 0.000 1.100 247 R CA 1.380 57.422 56.100 -0.098 0.000 0.980 247 R CB -0.287 29.958 30.300 -0.092 0.000 0.875 247 R HN 0.520 nan 8.270 nan 0.000 0.445 248 E N 0.235 120.428 120.200 -0.012 0.000 2.051 248 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 248 E C 1.564 178.198 176.600 0.056 0.000 0.991 248 E CA 1.183 57.593 56.400 0.017 0.000 0.799 248 E CB -0.143 29.575 29.700 0.030 0.000 0.748 248 E HN 0.161 nan 8.360 nan 0.000 0.449 249 F N 0.833 120.745 119.950 -0.064 0.000 2.120 249 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 249 F C 1.673 177.439 175.800 -0.057 0.000 1.095 249 F CA 1.089 59.058 58.000 -0.052 0.000 1.249 249 F CB -0.155 38.814 39.000 -0.052 0.000 0.995 249 F HN 0.018 nan 8.300 nan 0.000 0.480 250 L N 0.089 121.173 121.223 -0.232 0.000 2.109 250 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 250 L C 0.761 177.490 176.870 -0.235 0.000 1.086 250 L CA 1.381 56.025 54.840 -0.325 0.000 0.760 250 L CB -1.033 40.910 42.059 -0.194 0.000 0.910 250 L HN -0.010 nan 8.230 nan 0.000 0.437 251 D N 1.563 121.876 120.400 -0.144 0.000 2.619 251 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 251 D C 0.492 176.737 176.300 -0.092 0.000 1.133 251 D CA 0.162 54.099 54.000 -0.105 0.000 1.017 251 D CB 0.179 40.937 40.800 -0.069 0.000 1.077 251 D HN 0.505 nan 8.370 nan 0.000 0.503 252 E N 0.000 120.128 120.200 -0.119 0.000 2.725 252 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 252 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 252 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440