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 3cyq_1_O DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 119 G C 0.000 174.743 174.900 -0.262 0.000 0.946 119 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 120 I N 1.904 122.239 120.570 -0.391 0.000 3.298 120 I HA -0.127 4.043 4.170 -0.001 0.000 0.327 120 I C -0.068 175.913 176.117 -0.227 0.000 1.247 120 I CA 0.489 61.526 61.300 -0.437 0.000 1.416 120 I CB -0.120 37.671 38.000 -0.347 0.000 1.360 120 I HN 0.263 nan 8.210 nan 0.000 0.507 121 D N 9.269 129.573 120.400 -0.160 0.000 2.372 121 D HA 0.195 4.835 4.640 -0.001 0.000 0.243 121 D C -1.833 174.414 176.300 -0.088 0.000 1.121 121 D CA -0.940 53.003 54.000 -0.096 0.000 0.898 121 D CB 0.440 41.175 40.800 -0.107 0.000 1.202 121 D HN 0.315 nan 8.370 nan 0.000 0.428 122 P HA 0.171 nan 4.420 nan 0.000 0.275 122 P C -0.487 176.714 177.300 -0.166 0.000 1.266 122 P CA -0.475 62.489 63.100 -0.226 0.000 0.793 122 P CB 0.397 32.052 31.700 -0.074 0.000 1.074 123 F N -0.502 119.525 119.950 0.129 0.000 2.438 123 F HA 0.197 4.724 4.527 -0.001 0.000 0.360 123 F C 1.223 177.035 175.800 0.020 0.000 1.118 123 F CA 0.163 58.200 58.000 0.062 0.000 1.164 123 F CB -0.569 38.418 39.000 -0.021 0.000 1.131 123 F HN -0.025 nan 8.300 nan 0.000 0.527 124 T N 4.617 119.249 114.554 0.129 0.000 2.817 124 T HA 0.378 4.728 4.350 -0.001 0.000 0.293 124 T C -0.218 174.448 174.700 -0.056 0.000 0.964 124 T CA -0.235 61.925 62.100 0.100 0.000 1.085 124 T CB 0.257 69.172 68.868 0.080 0.000 0.921 124 T HN 0.135 nan 8.240 nan 0.000 0.502 125 F N 2.018 122.043 119.950 0.126 0.000 2.379 125 F HA 0.242 4.769 4.527 -0.000 0.000 0.332 125 F C 2.022 177.871 175.800 0.082 0.000 1.096 125 F CA -0.727 57.334 58.000 0.102 0.000 1.105 125 F CB 0.984 40.041 39.000 0.095 0.000 1.189 125 F HN 0.724 nan 8.300 nan 0.000 0.515 126 E N 1.438 121.761 120.200 0.204 0.000 2.051 126 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 126 E C -0.303 176.374 176.600 0.128 0.000 0.991 126 E CA 1.357 57.834 56.400 0.127 0.000 0.799 126 E CB -0.339 29.422 29.700 0.102 0.000 0.748 126 E HN 0.761 nan 8.360 nan 0.000 0.449 127 N N -1.438 117.353 118.700 0.152 0.000 2.629 127 N HA 0.432 5.172 4.740 -0.001 0.000 0.279 127 N C 0.280 175.871 175.510 0.136 0.000 1.344 127 N CA -0.166 52.958 53.050 0.124 0.000 0.789 127 N CB 1.142 39.689 38.487 0.101 0.000 1.508 127 N HN 0.018 nan 8.380 nan 0.000 0.516 128 A N -0.707 122.179 122.820 0.111 0.000 1.978 128 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 128 A C 1.692 179.335 177.584 0.100 0.000 1.170 128 A CA 2.225 54.325 52.037 0.106 0.000 0.636 128 A CB -1.377 17.681 19.000 0.097 0.000 0.810 128 A HN 0.880 nan 8.150 nan 0.000 0.448 129 T N -4.088 110.533 114.554 0.112 0.000 3.069 129 T HA 0.302 4.651 4.350 -0.001 0.000 0.252 129 T C 0.666 175.480 174.700 0.189 0.000 1.053 129 T CA 0.558 62.743 62.100 0.142 0.000 0.964 129 T CB -0.137 68.821 68.868 0.150 0.000 1.005 129 T HN 0.220 nan 8.240 nan 0.000 0.532 130 S N 2.212 118.003 115.700 0.151 0.000 2.554 130 S HA 0.390 4.860 4.470 -0.001 0.000 0.278 130 S C 0.202 174.866 174.600 0.106 0.000 1.242 130 S CA -0.572 57.739 58.200 0.186 0.000 1.051 130 S CB 0.830 64.152 63.200 0.202 0.000 0.986 130 S HN 0.522 nan 8.310 nan 0.000 0.502 131 D N 2.471 122.952 120.400 0.136 0.000 2.462 131 D HA 0.264 4.904 4.640 -0.001 0.000 0.221 131 D C 0.296 176.771 176.300 0.293 0.000 1.173 131 D CA -0.342 53.677 54.000 0.032 0.000 0.831 131 D CB -0.107 40.669 40.800 -0.041 0.000 1.001 131 D HN 0.451 nan 8.370 nan 0.000 0.499 132 A N 0.804 123.812 122.820 0.314 0.000 2.401 132 A HA 0.470 4.789 4.320 -0.001 0.000 0.259 132 A C 0.268 178.001 177.584 0.249 0.000 1.103 132 A CA -0.428 51.748 52.037 0.231 0.000 0.789 132 A CB 0.124 19.216 19.000 0.153 0.000 1.035 132 A HN 0.350 nan 8.150 nan 0.000 0.491 133 I N 3.769 124.422 120.570 0.138 0.000 2.291 133 I HA 0.135 4.305 4.170 -0.001 0.000 0.290 133 I C 0.188 176.304 176.117 -0.000 0.000 1.050 133 I CA -0.639 60.666 61.300 0.008 0.000 1.245 133 I CB 0.509 38.497 38.000 -0.021 0.000 1.405 133 I HN 0.857 nan 8.210 nan 0.000 0.478 134 N N 5.866 124.556 118.700 -0.017 0.000 2.364 134 N HA 0.037 4.777 4.740 -0.001 0.000 0.264 134 N C 0.855 176.364 175.510 -0.001 0.000 1.263 134 N CA -0.564 52.487 53.050 0.001 0.000 0.959 134 N CB 0.348 38.840 38.487 0.008 0.000 1.204 134 N HN 0.628 nan 8.380 nan 0.000 0.550 135 Q N -1.154 118.653 119.800 0.012 0.000 2.124 135 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 135 Q C 0.125 176.141 176.000 0.028 0.000 0.977 135 Q CA 1.616 57.432 55.803 0.022 0.000 0.850 135 Q CB -0.321 28.431 28.738 0.023 0.000 0.901 135 Q HN 0.573 nan 8.270 nan 0.000 0.429 136 D N 0.835 121.248 120.400 0.022 0.000 2.117 136 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 136 D C 1.944 178.283 176.300 0.065 0.000 0.982 136 D CA 1.237 55.258 54.000 0.035 0.000 0.828 136 D CB -0.209 40.604 40.800 0.021 0.000 0.967 136 D HN 0.329 nan 8.370 nan 0.000 0.464 137 M N -0.076 119.542 119.600 0.030 0.000 2.132 137 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 137 M C 1.954 178.246 176.300 -0.014 0.000 1.065 137 M CA 0.951 56.260 55.300 0.016 0.000 1.122 137 M CB 0.063 32.585 32.600 -0.131 0.000 1.365 137 M HN -0.098 nan 8.290 nan 0.000 0.411 138 M N 0.309 119.908 119.600 -0.001 0.000 2.082 138 M HA -0.250 4.230 4.480 -0.001 0.000 0.258 138 M C 2.126 178.466 176.300 0.066 0.000 1.069 138 M CA 1.822 57.153 55.300 0.052 0.000 1.102 138 M CB -1.418 31.233 32.600 0.084 0.000 1.336 138 M HN 0.380 nan 8.290 nan 0.000 0.404 139 L N -1.776 119.485 121.223 0.063 0.000 2.046 139 L HA -0.265 4.075 4.340 -0.001 0.000 0.208 139 L C 2.576 179.507 176.870 0.102 0.000 1.077 139 L CA 1.353 56.219 54.840 0.043 0.000 0.747 139 L CB -0.868 41.223 42.059 0.053 0.000 0.896 139 L HN 0.221 nan 8.230 nan 0.000 0.432 140 Y N 0.751 121.069 120.300 0.031 0.000 2.200 140 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 140 Y C 2.354 178.359 175.900 0.175 0.000 1.137 140 Y CA 1.002 59.188 58.100 0.143 0.000 1.163 140 Y CB -0.348 38.260 38.460 0.248 0.000 0.988 140 Y HN 0.043 nan 8.280 nan 0.000 0.518 141 I N 0.100 120.645 120.570 -0.042 0.000 2.361 141 I HA -0.283 3.887 4.170 -0.001 0.000 0.251 141 I C 2.471 178.499 176.117 -0.148 0.000 1.133 141 I CA 1.729 62.899 61.300 -0.217 0.000 1.413 141 I CB -0.420 37.363 38.000 -0.363 0.000 1.073 141 I HN 0.243 nan 8.210 nan 0.000 0.424 142 E N 1.364 121.370 120.200 -0.324 0.000 2.077 142 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 142 E C 2.394 178.793 176.600 -0.335 0.000 0.989 142 E CA 1.218 57.150 56.400 -0.780 0.000 0.800 142 E CB -0.027 29.120 29.700 -0.921 0.000 0.746 142 E HN 0.307 nan 8.360 nan 0.000 0.452 143 R N 0.107 120.542 120.500 -0.109 0.000 2.096 143 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 143 R C 2.160 178.491 176.300 0.052 0.000 1.127 143 R CA 1.213 57.314 56.100 0.002 0.000 0.968 143 R CB -0.041 30.355 30.300 0.160 0.000 0.861 143 R HN 0.246 nan 8.270 nan 0.000 0.440 144 I N 0.810 121.432 120.570 0.086 0.000 2.233 144 I HA -0.127 4.043 4.170 -0.001 0.000 0.243 144 I C 2.520 178.693 176.117 0.094 0.000 1.093 144 I CA 1.315 62.696 61.300 0.135 0.000 1.380 144 I CB -1.548 36.540 38.000 0.145 0.000 1.067 144 I HN 0.218 nan 8.210 nan 0.000 0.413 145 A N 0.783 123.629 122.820 0.044 0.000 1.948 145 A HA -0.279 4.040 4.320 -0.001 0.000 0.220 145 A C 2.448 180.056 177.584 0.040 0.000 1.177 145 A CA 2.092 54.162 52.037 0.055 0.000 0.636 145 A CB -0.649 18.402 19.000 0.085 0.000 0.815 145 A HN 0.389 nan 8.150 nan 0.000 0.449 146 K N -0.483 119.913 120.400 -0.006 0.000 2.032 146 K HA -0.121 4.199 4.320 -0.001 0.000 0.209 146 K C 1.815 178.423 176.600 0.013 0.000 1.048 146 K CA 1.751 58.031 56.287 -0.012 0.000 0.927 146 K CB -0.323 32.144 32.500 -0.054 0.000 0.712 146 K HN 0.502 nan 8.250 nan 0.000 0.441 147 I N 0.872 121.462 120.570 0.034 0.000 2.226 147 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 147 I C 2.131 178.311 176.117 0.106 0.000 1.100 147 I CA 1.158 62.496 61.300 0.064 0.000 1.374 147 I CB -0.132 37.943 38.000 0.125 0.000 1.057 147 I HN 0.200 nan 8.210 nan 0.000 0.413 148 I N 0.103 120.750 120.570 0.128 0.000 2.286 148 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 148 I C 2.311 178.484 176.117 0.094 0.000 1.115 148 I CA 1.353 62.737 61.300 0.141 0.000 1.392 148 I CB -0.377 37.694 38.000 0.119 0.000 1.065 148 I HN 0.296 nan 8.210 nan 0.000 0.418 149 Q N 0.970 120.810 119.800 0.066 0.000 2.437 149 Q HA -0.160 4.180 4.340 -0.001 0.000 0.210 149 Q C 1.723 177.749 176.000 0.043 0.000 0.972 149 Q CA 0.874 56.706 55.803 0.049 0.000 0.903 149 Q CB 0.024 28.786 28.738 0.040 0.000 0.967 149 Q HN 0.577 nan 8.270 nan 0.000 0.486 150 K N -0.321 120.106 120.400 0.045 0.000 2.358 150 K HA 0.154 4.474 4.320 -0.001 0.000 0.200 150 K C 0.291 176.917 176.600 0.043 0.000 1.030 150 K CA -0.076 56.231 56.287 0.034 0.000 1.097 150 K CB 0.390 32.900 32.500 0.016 0.000 0.862 150 K HN 0.090 nan 8.250 nan 0.000 0.534 151 L N 2.821 124.085 121.223 0.068 0.000 2.473 151 L HA 0.187 4.526 4.340 -0.001 0.000 0.268 151 L C -2.000 174.914 176.870 0.073 0.000 1.215 151 L CA -2.036 52.852 54.840 0.080 0.000 0.823 151 L CB -0.184 41.956 42.059 0.135 0.000 1.099 151 L HN -0.078 nan 8.230 nan 0.000 0.483 152 P HA -0.012 nan 4.420 nan 0.000 0.266 152 P C -0.063 177.292 177.300 0.091 0.000 1.195 152 P CA -0.191 62.952 63.100 0.071 0.000 0.768 152 P CB 0.403 32.144 31.700 0.067 0.000 0.838 153 K N 3.210 123.658 120.400 0.080 0.000 2.211 153 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 153 K C 1.359 178.043 176.600 0.140 0.000 1.047 153 K CA 1.361 57.700 56.287 0.086 0.000 0.935 153 K CB -0.193 32.348 32.500 0.068 0.000 0.728 153 K HN 0.223 nan 8.250 nan 0.000 0.452 154 R N 0.988 121.575 120.500 0.146 0.000 2.276 154 R HA 0.102 4.442 4.340 -0.001 0.000 0.203 154 R C -0.082 176.374 176.300 0.260 0.000 1.017 154 R CA 0.098 56.307 56.100 0.181 0.000 1.010 154 R CB 0.170 30.531 30.300 0.101 0.000 0.900 154 R HN -0.013 nan 8.270 nan 0.000 0.469 155 V N 2.142 122.200 119.914 0.240 0.000 2.508 155 V HA 0.022 4.141 4.120 -0.001 0.000 0.281 155 V C 0.361 176.671 176.094 0.360 0.000 1.041 155 V CA 0.173 62.635 62.300 0.270 0.000 1.016 155 V CB 0.613 32.572 31.823 0.228 0.000 0.984 155 V HN 0.254 nan 8.190 nan 0.000 0.478 156 H N 4.638 123.780 119.070 0.120 0.000 2.616 156 H HA 0.582 5.137 4.556 -0.001 0.000 0.353 156 H C -0.867 174.515 175.328 0.089 0.000 1.170 156 H CA -1.016 55.089 56.048 0.096 0.000 1.212 156 H CB 2.439 32.248 29.762 0.077 0.000 1.653 156 H HN 0.356 nan 8.280 nan 0.000 0.537 157 I N 2.254 122.900 120.570 0.127 0.000 2.466 157 I HA 0.106 4.275 4.170 -0.001 0.000 0.289 157 I C -0.135 176.021 176.117 0.065 0.000 1.026 157 I CA -0.372 60.939 61.300 0.018 0.000 1.078 157 I CB 1.593 39.564 38.000 -0.048 0.000 1.249 157 I HN 0.560 nan 8.210 nan 0.000 0.429 158 N N 5.956 124.702 118.700 0.077 0.000 2.417 158 N HA 0.411 5.151 4.740 -0.001 0.000 0.274 158 N C -1.421 174.175 175.510 0.144 0.000 0.987 158 N CA -0.329 52.790 53.050 0.115 0.000 0.912 158 N CB 2.222 40.771 38.487 0.103 0.000 1.177 158 N HN 0.260 nan 8.380 nan 0.000 0.490 159 V N 4.679 124.700 119.914 0.179 0.000 2.333 159 V HA 0.400 4.520 4.120 -0.001 0.000 0.274 159 V C 0.249 176.481 176.094 0.229 0.000 1.028 159 V CA -0.509 61.923 62.300 0.220 0.000 0.851 159 V CB 0.572 32.529 31.823 0.224 0.000 1.000 159 V HN 0.564 nan 8.190 nan 0.000 0.456 160 R N 3.152 123.782 120.500 0.217 0.000 2.514 160 R HA 0.735 5.074 4.340 -0.001 0.000 0.301 160 R C 0.172 176.487 176.300 0.025 0.000 0.962 160 R CA -0.518 55.636 56.100 0.091 0.000 0.882 160 R CB 2.192 32.471 30.300 -0.036 0.000 1.143 160 R HN 0.821 nan 8.270 nan 0.000 0.452 161 G N 2.273 110.956 108.800 -0.195 0.000 2.461 161 G HA2 0.685 4.644 3.960 -0.001 0.000 0.323 161 G HA3 0.685 4.644 3.960 -0.001 0.000 0.323 161 G C -1.214 173.420 174.900 -0.443 0.000 1.229 161 G CA -0.359 44.667 45.100 -0.123 0.000 0.941 161 G HN 0.337 nan 8.290 nan 0.000 0.477 162 F N 0.115 120.119 119.950 0.091 0.000 2.599 162 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 162 F C 0.524 176.328 175.800 0.007 0.000 1.076 162 F CA -0.706 57.330 58.000 0.060 0.000 0.937 162 F CB 3.000 42.038 39.000 0.063 0.000 1.282 162 F HN 0.635 nan 8.300 nan 0.000 0.460 163 T N -2.105 112.553 114.554 0.172 0.000 2.916 163 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 163 T C -0.751 173.977 174.700 0.047 0.000 1.064 163 T CA -0.866 61.291 62.100 0.093 0.000 1.011 163 T CB 1.930 70.869 68.868 0.118 0.000 1.152 163 T HN 0.555 nan 8.240 nan 0.000 0.510 164 D N 0.306 120.727 120.400 0.037 0.000 2.425 164 D HA 0.183 4.823 4.640 -0.001 0.000 0.274 164 D C 0.517 176.736 176.300 -0.134 0.000 1.242 164 D CA -0.244 53.747 54.000 -0.014 0.000 1.060 164 D CB 0.048 40.864 40.800 0.027 0.000 1.112 164 D HN 0.671 nan 8.370 nan 0.000 0.561 165 D N -2.584 117.745 120.400 -0.118 0.000 2.402 165 D HA 0.026 4.666 4.640 -0.001 0.000 0.216 165 D C -0.233 176.043 176.300 -0.041 0.000 1.128 165 D CA -0.373 53.505 54.000 -0.204 0.000 0.833 165 D CB -0.908 39.811 40.800 -0.135 0.000 0.971 165 D HN 0.191 nan 8.370 nan 0.000 0.503 166 T N 3.591 118.186 114.554 0.068 0.000 2.778 166 T HA 0.064 4.414 4.350 -0.001 0.000 0.282 166 T C -2.329 172.501 174.700 0.217 0.000 0.983 166 T CA -0.423 61.755 62.100 0.130 0.000 1.193 166 T CB 0.402 69.349 68.868 0.131 0.000 0.938 166 T HN 0.102 nan 8.240 nan 0.000 0.523 167 P HA -0.030 nan 4.420 nan 0.000 0.257 167 P C -0.107 177.246 177.300 0.088 0.000 1.162 167 P CA 0.168 63.344 63.100 0.127 0.000 0.762 167 P CB 0.200 31.946 31.700 0.076 0.000 0.753 168 L N 4.571 125.812 121.223 0.030 0.000 2.536 168 L HA 0.084 4.424 4.340 -0.001 0.000 0.282 168 L C 0.296 177.172 176.870 0.011 0.000 1.147 168 L CA -0.054 54.773 54.840 -0.020 0.000 0.936 168 L CB -0.083 41.899 42.059 -0.129 0.000 1.279 168 L HN 0.135 nan 8.230 nan 0.000 0.461 169 V N 2.350 122.280 119.914 0.028 0.000 2.975 169 V HA 0.499 4.618 4.120 -0.001 0.000 0.318 169 V C 0.834 176.939 176.094 0.019 0.000 1.077 169 V CA -0.609 61.704 62.300 0.022 0.000 1.000 169 V CB 1.389 33.228 31.823 0.027 0.000 1.066 169 V HN 0.690 nan 8.190 nan 0.000 0.452 170 K N -0.089 120.316 120.400 0.007 0.000 3.071 170 K HA -0.194 4.126 4.320 -0.001 0.000 0.262 170 K C 0.089 176.683 176.600 -0.009 0.000 0.977 170 K CA 1.567 57.854 56.287 0.000 0.000 0.721 170 K CB -2.192 30.314 32.500 0.009 0.000 1.293 170 K HN 1.143 nan 8.250 nan 0.000 0.475 171 T N -2.206 112.334 114.554 -0.024 0.000 2.864 171 T HA 0.617 4.967 4.350 -0.001 0.000 0.299 171 T C 1.327 175.944 174.700 -0.138 0.000 1.166 171 T CA 0.005 62.070 62.100 -0.058 0.000 1.007 171 T CB 1.155 70.044 68.868 0.035 0.000 1.219 171 T HN 0.607 nan 8.240 nan 0.000 0.506 172 R N 1.063 121.368 120.500 -0.326 0.000 2.161 172 R HA 0.193 4.533 4.340 -0.001 0.000 0.213 172 R C 0.153 176.254 176.300 -0.332 0.000 1.055 172 R CA 0.467 56.330 56.100 -0.395 0.000 0.996 172 R CB -0.431 29.526 30.300 -0.570 0.000 0.901 172 R HN 0.400 nan 8.270 nan 0.000 0.456 173 F N 1.981 121.907 119.950 -0.041 0.000 2.429 173 F HA 0.209 4.736 4.527 -0.001 0.000 0.348 173 F C 1.186 176.947 175.800 -0.065 0.000 1.109 173 F CA -0.584 57.385 58.000 -0.053 0.000 1.232 173 F CB 1.153 40.111 39.000 -0.070 0.000 1.157 173 F HN -0.229 nan 8.300 nan 0.000 0.564 174 K N 0.523 120.999 120.400 0.126 0.000 2.353 174 K HA 0.133 4.452 4.320 -0.001 0.000 0.195 174 K C -0.288 176.328 176.600 0.026 0.000 1.031 174 K CA 0.071 56.387 56.287 0.049 0.000 1.079 174 K CB 0.542 33.063 32.500 0.036 0.000 0.857 174 K HN 0.615 nan 8.250 nan 0.000 0.535 175 S N -1.816 113.896 115.700 0.020 0.000 2.596 175 S HA 0.270 4.740 4.470 -0.001 0.000 0.270 175 S C 0.330 174.856 174.600 -0.123 0.000 1.155 175 S CA -0.935 57.250 58.200 -0.025 0.000 0.827 175 S CB 0.746 64.008 63.200 0.102 0.000 1.130 175 S HN 0.056 nan 8.310 nan 0.000 0.467 176 H N 0.127 119.176 119.070 -0.035 0.000 2.421 176 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 176 H C 1.158 176.394 175.328 -0.154 0.000 1.087 176 H CA 2.204 58.175 56.048 -0.128 0.000 1.330 176 H CB -0.222 29.428 29.762 -0.187 0.000 1.388 176 H HN 0.723 nan 8.280 nan 0.000 0.526 177 Y N 1.108 121.432 120.300 0.041 0.000 2.224 177 Y HA -0.190 4.359 4.550 -0.000 0.000 0.289 177 Y C 2.818 178.679 175.900 -0.065 0.000 1.146 177 Y CA 1.154 59.238 58.100 -0.028 0.000 1.182 177 Y CB 0.112 38.549 38.460 -0.039 0.000 0.983 177 Y HN 0.239 nan 8.280 nan 0.000 0.524 178 E N 0.238 120.489 120.200 0.085 0.000 2.031 178 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 178 E C 2.062 178.545 176.600 -0.195 0.000 0.994 178 E CA 1.208 57.617 56.400 0.016 0.000 0.800 178 E CB -0.267 29.489 29.700 0.094 0.000 0.752 178 E HN 0.310 nan 8.360 nan 0.000 0.447 179 L N 0.859 121.825 121.223 -0.427 0.000 2.017 179 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 179 L C 2.245 178.826 176.870 -0.482 0.000 1.073 179 L CA 2.397 56.723 54.840 -0.857 0.000 0.745 179 L CB -0.968 40.653 42.059 -0.730 0.000 0.894 179 L HN 0.196 nan 8.230 nan 0.000 0.432 180 A N -0.635 122.036 122.820 -0.248 0.000 1.933 180 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 180 A C 2.429 179.961 177.584 -0.088 0.000 1.175 180 A CA 1.808 53.749 52.037 -0.160 0.000 0.628 180 A CB -1.114 17.827 19.000 -0.097 0.000 0.814 180 A HN 0.603 nan 8.150 nan 0.000 0.444 181 A N 0.155 122.960 122.820 -0.025 0.000 1.898 181 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 181 A C 1.899 179.520 177.584 0.061 0.000 1.181 181 A CA 1.858 53.964 52.037 0.115 0.000 0.620 181 A CB -0.697 18.390 19.000 0.144 0.000 0.819 181 A HN 0.599 nan 8.150 nan 0.000 0.442 182 N N -0.558 118.112 118.700 -0.050 0.000 2.120 182 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 182 N C 1.892 177.366 175.510 -0.058 0.000 1.024 182 N CA 1.461 54.499 53.050 -0.020 0.000 0.852 182 N CB -0.223 38.246 38.487 -0.030 0.000 1.003 182 N HN 0.473 nan 8.380 nan 0.000 0.424 183 R N 0.236 120.613 120.500 -0.205 0.000 2.091 183 R HA -0.043 4.297 4.340 -0.001 0.000 0.238 183 R C 2.164 178.446 176.300 -0.030 0.000 1.136 183 R CA 1.416 57.353 56.100 -0.272 0.000 0.959 183 R CB -0.326 29.579 30.300 -0.657 0.000 0.856 183 R HN 0.221 nan 8.270 nan 0.000 0.437 184 A N 0.322 123.150 122.820 0.014 0.000 1.855 184 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 184 A C 1.994 179.559 177.584 -0.032 0.000 1.191 184 A CA 1.218 53.322 52.037 0.111 0.000 0.613 184 A CB -0.828 18.318 19.000 0.243 0.000 0.829 184 A HN 0.449 nan 8.150 nan 0.000 0.442 185 Y N 0.950 120.983 120.300 -0.445 0.000 2.081 185 Y HA -0.270 4.280 4.550 -0.000 0.000 0.280 185 Y C 2.461 178.146 175.900 -0.359 0.000 1.163 185 Y CA 2.210 59.810 58.100 -0.832 0.000 1.135 185 Y CB -0.535 37.361 38.460 -0.941 0.000 0.970 185 Y HN 0.272 nan 8.280 nan 0.000 0.498 186 R N -0.592 119.675 120.500 -0.388 0.000 2.083 186 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 186 R C 2.257 178.410 176.300 -0.246 0.000 1.137 186 R CA 1.892 57.783 56.100 -0.347 0.000 0.951 186 R CB -0.903 29.338 30.300 -0.098 0.000 0.851 186 R HN 0.297 nan 8.270 nan 0.000 0.434 187 V N 1.348 121.193 119.914 -0.116 0.000 2.392 187 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 187 V C 2.381 178.394 176.094 -0.135 0.000 1.059 187 V CA 1.788 64.015 62.300 -0.121 0.000 1.051 187 V CB -0.411 31.399 31.823 -0.023 0.000 0.658 187 V HN 0.388 nan 8.190 nan 0.000 0.455 188 M N -0.603 118.915 119.600 -0.136 0.000 2.132 188 M HA -0.217 4.263 4.480 -0.001 0.000 0.263 188 M C 2.334 178.537 176.300 -0.161 0.000 1.065 188 M CA 1.909 57.153 55.300 -0.094 0.000 1.122 188 M CB -0.212 32.365 32.600 -0.038 0.000 1.365 188 M HN 0.189 nan 8.290 nan 0.000 0.411 189 K N -0.490 119.715 120.400 -0.324 0.000 2.074 189 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 189 K C 1.600 178.072 176.600 -0.212 0.000 1.048 189 K CA 1.829 57.922 56.287 -0.323 0.000 0.926 189 K CB -0.148 32.058 32.500 -0.490 0.000 0.713 189 K HN 0.255 nan 8.250 nan 0.000 0.444 190 V N 1.211 121.011 119.914 -0.189 0.000 2.453 190 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 190 V C 2.118 178.185 176.094 -0.045 0.000 1.048 190 V CA 1.393 63.606 62.300 -0.145 0.000 1.049 190 V CB -0.346 31.411 31.823 -0.110 0.000 0.672 190 V HN 0.301 nan 8.190 nan 0.000 0.457 191 L N -0.564 120.650 121.223 -0.015 0.000 2.042 191 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 191 L C 2.363 179.254 176.870 0.035 0.000 1.076 191 L CA 1.760 56.633 54.840 0.055 0.000 0.749 191 L CB -0.513 41.565 42.059 0.031 0.000 0.893 191 L HN 0.266 nan 8.230 nan 0.000 0.432 192 I N -0.445 120.109 120.570 -0.027 0.000 2.226 192 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 192 I C 2.741 178.819 176.117 -0.065 0.000 1.100 192 I CA 1.412 62.691 61.300 -0.035 0.000 1.374 192 I CB -0.294 37.677 38.000 -0.048 0.000 1.057 192 I HN 0.408 nan 8.210 nan 0.000 0.413 193 Q N 0.699 120.414 119.800 -0.143 0.000 2.224 193 Q HA -0.201 4.139 4.340 -0.001 0.000 0.203 193 Q C 1.319 177.129 176.000 -0.316 0.000 0.970 193 Q CA 1.483 57.137 55.803 -0.248 0.000 0.865 193 Q CB -0.124 28.418 28.738 -0.327 0.000 0.922 193 Q HN 0.584 nan 8.270 nan 0.000 0.445 194 Y N -0.315 119.963 120.300 -0.037 0.000 2.496 194 Y HA 0.245 4.795 4.550 -0.000 0.000 0.313 194 Y C 1.205 177.097 175.900 -0.015 0.000 1.184 194 Y CA 0.189 58.274 58.100 -0.024 0.000 1.275 194 Y CB 0.457 38.903 38.460 -0.023 0.000 1.103 194 Y HN 0.362 nan 8.280 nan 0.000 0.513 195 G N -0.055 108.788 108.800 0.073 0.000 2.136 195 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 195 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 195 G C -0.126 174.803 174.900 0.048 0.000 0.989 195 G CA 0.062 45.193 45.100 0.053 0.000 0.682 195 G HN 0.138 nan 8.290 nan 0.000 0.522 196 V N 1.218 121.162 119.914 0.050 0.000 2.583 196 V HA 0.270 4.390 4.120 -0.001 0.000 0.287 196 V C 1.005 177.106 176.094 0.012 0.000 1.051 196 V CA -0.734 61.586 62.300 0.034 0.000 1.010 196 V CB 1.608 33.455 31.823 0.039 0.000 0.988 196 V HN 0.445 nan 8.190 nan 0.000 0.478 197 N N 5.799 124.499 118.700 0.000 0.000 2.470 197 N HA 0.144 4.883 4.740 -0.001 0.000 0.268 197 N C -1.693 173.806 175.510 -0.017 0.000 1.136 197 N CA -1.393 51.652 53.050 -0.009 0.000 0.961 197 N CB 1.958 40.436 38.487 -0.016 0.000 1.067 197 N HN 0.331 nan 8.380 nan 0.000 0.468 198 P HA -0.135 nan 4.420 nan 0.000 0.218 198 P C 0.858 178.161 177.300 0.004 0.000 1.146 198 P CA 1.117 64.226 63.100 0.015 0.000 0.820 198 P CB 0.258 31.977 31.700 0.032 0.000 0.778 199 N N -0.369 118.320 118.700 -0.018 0.000 2.289 199 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 199 N C 1.528 176.913 175.510 -0.207 0.000 1.016 199 N CA 1.105 54.136 53.050 -0.033 0.000 0.872 199 N CB -0.409 38.077 38.487 -0.002 0.000 0.973 199 N HN 0.189 nan 8.380 nan 0.000 0.433 200 Q N -0.863 118.755 119.800 -0.303 0.000 2.403 200 Q HA 0.221 4.560 4.340 -0.001 0.000 0.203 200 Q C -0.440 175.417 176.000 -0.238 0.000 0.932 200 Q CA 0.162 55.610 55.803 -0.591 0.000 0.945 200 Q CB 0.522 29.059 28.738 -0.335 0.000 1.045 200 Q HN 0.346 nan 8.270 nan 0.000 0.511 201 L N -0.191 120.994 121.223 -0.063 0.000 2.341 201 L HA 0.554 4.893 4.340 -0.001 0.000 0.267 201 L C -0.307 176.630 176.870 0.111 0.000 1.009 201 L CA -0.688 54.179 54.840 0.046 0.000 0.819 201 L CB 2.175 44.266 42.059 0.054 0.000 1.323 201 L HN -0.047 nan 8.230 nan 0.000 0.425 202 S N 0.672 116.459 115.700 0.146 0.000 2.636 202 S HA 0.777 5.246 4.470 -0.001 0.000 0.268 202 S C -1.262 173.478 174.600 0.234 0.000 1.159 202 S CA -0.817 57.479 58.200 0.159 0.000 0.815 202 S CB 1.965 65.205 63.200 0.066 0.000 1.130 202 S HN 0.522 nan 8.310 nan 0.000 0.471 203 F N -0.873 119.117 119.950 0.066 0.000 2.601 203 F HA 0.932 5.459 4.527 -0.001 0.000 0.309 203 F C -1.011 174.810 175.800 0.035 0.000 1.089 203 F CA -0.632 57.409 58.000 0.069 0.000 0.940 203 F CB 1.672 40.736 39.000 0.105 0.000 1.273 203 F HN 0.654 nan 8.300 nan 0.000 0.450 204 S N 1.197 116.934 115.700 0.062 0.000 2.546 204 S HA 0.628 5.098 4.470 -0.001 0.000 0.274 204 S C -1.345 173.263 174.600 0.014 0.000 1.121 204 S CA -0.904 57.256 58.200 -0.066 0.000 0.887 204 S CB 1.775 64.977 63.200 0.003 0.000 1.094 204 S HN 0.855 nan 8.310 nan 0.000 0.474 205 S N 0.789 116.419 115.700 -0.117 0.000 2.437 205 S HA 0.550 5.019 4.470 -0.001 0.000 0.305 205 S C -0.793 173.668 174.600 -0.232 0.000 1.109 205 S CA -0.431 57.730 58.200 -0.064 0.000 1.099 205 S CB 0.300 63.532 63.200 0.054 0.000 1.004 205 S HN 0.696 nan 8.310 nan 0.000 0.475 206 Y N 3.709 123.878 120.300 -0.219 0.000 2.467 206 Y HA 0.303 4.852 4.550 -0.000 0.000 0.250 206 Y C 1.834 177.619 175.900 -0.192 0.000 1.155 206 Y CA 0.357 58.372 58.100 -0.142 0.000 1.249 206 Y CB 0.261 38.459 38.460 -0.438 0.000 1.146 206 Y HN 1.051 nan 8.280 nan 0.000 0.524 207 G N 1.000 109.660 108.800 -0.233 0.000 2.611 207 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.301 207 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.301 207 G C 1.138 175.907 174.900 -0.218 0.000 1.233 207 G CA 0.727 45.529 45.100 -0.497 0.000 0.993 207 G HN 0.544 nan 8.290 nan 0.000 0.553 208 S N 0.215 115.726 115.700 -0.315 0.000 2.605 208 S HA 0.411 4.881 4.470 -0.001 0.000 0.217 208 S C 1.099 175.647 174.600 -0.087 0.000 0.958 208 S CA 1.189 59.251 58.200 -0.231 0.000 0.919 208 S CB -0.311 62.596 63.200 -0.489 0.000 0.780 208 S HN 1.853 nan 8.310 nan 0.000 0.507 209 T N 0.403 114.949 114.554 -0.015 0.000 2.849 209 T HA 0.342 4.692 4.350 -0.001 0.000 0.284 209 T C 0.243 175.069 174.700 0.211 0.000 1.004 209 T CA -0.611 61.544 62.100 0.092 0.000 1.021 209 T CB 0.031 68.986 68.868 0.144 0.000 1.013 209 T HN 0.341 nan 8.240 nan 0.000 0.527 210 N N 0.621 119.409 118.700 0.147 0.000 2.725 210 N HA -0.099 4.641 4.740 -0.001 0.000 0.251 210 N C -2.442 173.050 175.510 -0.029 0.000 1.031 210 N CA 0.325 53.433 53.050 0.096 0.000 0.720 210 N CB -1.293 37.303 38.487 0.182 0.000 0.930 210 N HN 0.645 nan 8.380 nan 0.000 0.543 211 P HA 0.064 nan 4.420 nan 0.000 0.271 211 P C 1.422 178.656 177.300 -0.110 0.000 1.218 211 P CA -0.177 62.878 63.100 -0.075 0.000 0.780 211 P CB 0.488 32.165 31.700 -0.038 0.000 0.901 212 I N -0.495 119.991 120.570 -0.141 0.000 2.584 212 I HA 0.215 4.385 4.170 -0.001 0.000 0.255 212 I C 0.931 177.006 176.117 -0.071 0.000 1.145 212 I CA 0.319 61.548 61.300 -0.119 0.000 1.462 212 I CB -0.326 37.589 38.000 -0.142 0.000 1.102 212 I HN 0.152 nan 8.210 nan 0.000 0.433 213 A N 1.288 124.075 122.820 -0.054 0.000 2.322 213 A HA 0.785 5.104 4.320 -0.001 0.000 0.327 213 A C -2.595 174.973 177.584 -0.027 0.000 1.134 213 A CA -1.744 50.273 52.037 -0.035 0.000 0.831 213 A CB 0.148 19.133 19.000 -0.025 0.000 1.288 213 A HN -0.022 nan 8.150 nan 0.000 0.472 214 P HA 0.142 nan 4.420 nan 0.000 0.269 214 P C -0.514 176.779 177.300 -0.012 0.000 1.209 214 P CA 0.147 63.238 63.100 -0.015 0.000 0.776 214 P CB 0.228 31.921 31.700 -0.011 0.000 0.876 215 N N 0.791 119.484 118.700 -0.011 0.000 2.466 215 N HA -0.025 4.714 4.740 -0.001 0.000 0.251 215 N C 0.824 176.333 175.510 -0.001 0.000 1.164 215 N CA -0.140 52.905 53.050 -0.008 0.000 0.888 215 N CB -0.123 38.355 38.487 -0.016 0.000 1.177 215 N HN 0.492 nan 8.380 nan 0.000 0.498 216 D N -1.083 119.316 120.400 -0.001 0.000 2.197 216 D HA -0.055 4.585 4.640 -0.001 0.000 0.212 216 D C 0.732 177.035 176.300 0.006 0.000 0.963 216 D CA 0.580 54.581 54.000 0.002 0.000 0.864 216 D CB -0.207 40.593 40.800 -0.000 0.000 1.009 216 D HN 0.163 nan 8.370 nan 0.000 0.479 217 S N -0.672 115.032 115.700 0.007 0.000 2.747 217 S HA 0.350 4.820 4.470 -0.001 0.000 0.300 217 S C 1.006 175.615 174.600 0.015 0.000 1.121 217 S CA -0.815 57.391 58.200 0.010 0.000 0.995 217 S CB 1.946 65.150 63.200 0.008 0.000 1.113 217 S HN 0.071 nan 8.310 nan 0.000 0.547 218 L N 1.009 122.243 121.223 0.018 0.000 2.046 218 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 218 L C 2.632 179.517 176.870 0.025 0.000 1.077 218 L CA 2.140 56.995 54.840 0.025 0.000 0.747 218 L CB -0.876 41.198 42.059 0.026 0.000 0.896 218 L HN 1.008 nan 8.230 nan 0.000 0.432 219 E N -0.682 119.529 120.200 0.018 0.000 2.077 219 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 219 E C 1.655 178.264 176.600 0.014 0.000 0.989 219 E CA 1.493 57.902 56.400 0.016 0.000 0.800 219 E CB -0.040 29.666 29.700 0.009 0.000 0.746 219 E HN 0.596 nan 8.360 nan 0.000 0.452 220 N N 0.543 119.249 118.700 0.010 0.000 2.250 220 N HA -0.065 4.675 4.740 -0.001 0.000 0.181 220 N C 1.879 177.395 175.510 0.011 0.000 1.017 220 N CA 0.614 53.667 53.050 0.005 0.000 0.866 220 N CB -0.304 38.182 38.487 -0.001 0.000 0.985 220 N HN 0.180 nan 8.380 nan 0.000 0.429 221 R N 0.163 120.674 120.500 0.018 0.000 2.091 221 R HA -0.033 4.307 4.340 -0.001 0.000 0.238 221 R C 1.828 178.155 176.300 0.045 0.000 1.136 221 R CA 1.089 57.205 56.100 0.027 0.000 0.959 221 R CB -0.199 30.120 30.300 0.032 0.000 0.856 221 R HN 0.123 nan 8.270 nan 0.000 0.437 222 M N 1.149 120.779 119.600 0.050 0.000 2.108 222 M HA -0.211 4.269 4.480 -0.001 0.000 0.257 222 M C 1.803 178.146 176.300 0.071 0.000 1.071 222 M CA 1.685 57.026 55.300 0.068 0.000 1.093 222 M CB -0.651 31.983 32.600 0.056 0.000 1.345 222 M HN 0.018 nan 8.290 nan 0.000 0.403 223 K N -0.525 119.899 120.400 0.041 0.000 2.152 223 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 223 K C 1.601 178.219 176.600 0.030 0.000 1.048 223 K CA 1.212 57.514 56.287 0.026 0.000 0.933 223 K CB -0.330 32.168 32.500 -0.003 0.000 0.721 223 K HN 0.380 nan 8.250 nan 0.000 0.447 224 N N 0.761 119.482 118.700 0.035 0.000 2.416 224 N HA -0.050 4.690 4.740 -0.001 0.000 0.177 224 N C 0.026 175.605 175.510 0.115 0.000 1.036 224 N CA 0.495 53.565 53.050 0.034 0.000 0.901 224 N CB -0.005 38.492 38.487 0.016 0.000 0.976 224 N HN 0.139 nan 8.380 nan 0.000 0.444 225 N N 2.647 121.434 118.700 0.144 0.000 2.739 225 N HA 0.027 4.767 4.740 -0.001 0.000 0.266 225 N C 0.070 175.794 175.510 0.356 0.000 1.168 225 N CA 0.199 53.374 53.050 0.208 0.000 1.055 225 N CB 0.474 39.077 38.487 0.194 0.000 1.393 225 N HN 0.313 nan 8.380 nan 0.000 0.514 226 R N -0.617 120.119 120.500 0.392 0.000 2.766 226 R HA 0.507 4.846 4.340 -0.001 0.000 0.270 226 R C -1.934 174.706 176.300 0.567 0.000 1.035 226 R CA -0.659 55.742 56.100 0.502 0.000 0.911 226 R CB 0.614 31.078 30.300 0.272 0.000 1.243 226 R HN -0.108 nan 8.270 nan 0.000 0.460 227 V N 0.981 121.254 119.914 0.598 0.000 2.540 227 V HA 0.455 4.575 4.120 -0.001 0.000 0.302 227 V C -0.411 175.923 176.094 0.400 0.000 1.035 227 V CA -0.695 61.942 62.300 0.562 0.000 0.873 227 V CB 1.893 34.103 31.823 0.645 0.000 0.992 227 V HN 0.722 nan 8.190 nan 0.000 0.428 228 E N 3.995 124.445 120.200 0.416 0.000 2.195 228 E HA 0.531 4.881 4.350 -0.001 0.000 0.271 228 E C -1.235 175.532 176.600 0.278 0.000 0.923 228 E CA -0.845 55.725 56.400 0.284 0.000 0.790 228 E CB 2.205 32.166 29.700 0.434 0.000 1.155 228 E HN 0.356 nan 8.360 nan 0.000 0.402 229 I N 3.170 123.784 120.570 0.073 0.000 2.321 229 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 229 I C -0.583 175.452 176.117 -0.137 0.000 0.998 229 I CA -0.381 60.892 61.300 -0.044 0.000 1.227 229 I CB -0.182 37.685 38.000 -0.222 0.000 1.368 229 I HN 0.431 nan 8.210 nan 0.000 0.466 230 F N 6.070 125.879 119.950 -0.235 0.000 2.458 230 F HA 0.496 5.023 4.527 -0.000 0.000 0.336 230 F C -0.042 175.596 175.800 -0.270 0.000 1.114 230 F CA -0.585 57.328 58.000 -0.146 0.000 0.987 230 F CB 1.355 40.356 39.000 0.002 0.000 1.130 230 F HN 0.159 nan 8.300 nan 0.000 0.458 231 F N 1.400 121.449 119.950 0.165 0.000 2.408 231 F HA 0.389 4.916 4.527 -0.000 0.000 0.344 231 F C 0.526 176.423 175.800 0.161 0.000 1.112 231 F CA -0.551 57.532 58.000 0.138 0.000 1.096 231 F CB 1.577 40.620 39.000 0.072 0.000 1.129 231 F HN 0.261 nan 8.300 nan 0.000 0.486 232 S N 2.563 118.442 115.700 0.297 0.000 2.520 232 S HA 0.552 5.022 4.470 -0.001 0.000 0.324 232 S C -0.558 174.157 174.600 0.192 0.000 1.069 232 S CA -0.249 58.079 58.200 0.214 0.000 1.121 232 S CB 0.539 63.835 63.200 0.159 0.000 0.971 232 S HN 0.758 nan 8.310 nan 0.000 0.463 233 T N 3.244 117.891 114.554 0.155 0.000 2.956 233 T HA 0.420 4.770 4.350 -0.001 0.000 0.312 233 T C -1.204 173.541 174.700 0.075 0.000 1.151 233 T CA -0.773 61.399 62.100 0.120 0.000 1.024 233 T CB 1.229 70.172 68.868 0.125 0.000 1.140 233 T HN 0.755 nan 8.240 nan 0.000 0.473 234 D N 2.673 123.106 120.400 0.056 0.000 2.377 234 D HA 0.411 5.051 4.640 -0.001 0.000 0.245 234 D C 1.525 177.843 176.300 0.031 0.000 1.196 234 D CA 0.018 54.041 54.000 0.038 0.000 0.962 234 D CB 0.671 41.489 40.800 0.030 0.000 1.127 234 D HN 0.570 nan 8.370 nan 0.000 0.471 235 A N 1.151 123.982 122.820 0.020 0.000 1.933 235 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 235 A C 1.816 179.404 177.584 0.006 0.000 1.175 235 A CA 1.436 53.478 52.037 0.009 0.000 0.628 235 A CB -0.673 18.329 19.000 0.004 0.000 0.814 235 A HN 0.634 nan 8.150 nan 0.000 0.444 236 N N 0.442 119.149 118.700 0.012 0.000 2.250 236 N HA -0.087 4.653 4.740 -0.001 0.000 0.181 236 N C 0.863 176.384 175.510 0.018 0.000 1.017 236 N CA 1.342 54.400 53.050 0.013 0.000 0.866 236 N CB -0.463 38.032 38.487 0.014 0.000 0.985 236 N HN 0.403 nan 8.380 nan 0.000 0.429 237 D N 0.977 121.392 120.400 0.026 0.000 2.219 237 D HA -0.069 4.571 4.640 -0.001 0.000 0.205 237 D C 2.033 178.346 176.300 0.022 0.000 0.970 237 D CA 0.143 54.163 54.000 0.033 0.000 0.851 237 D CB -0.145 40.686 40.800 0.051 0.000 0.943 237 D HN 0.196 nan 8.370 nan 0.000 0.488 238 L N 0.701 121.932 121.223 0.013 0.000 2.083 238 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 238 L C 2.027 178.893 176.870 -0.006 0.000 1.083 238 L CA 1.214 56.049 54.840 -0.007 0.000 0.752 238 L CB -0.097 41.953 42.059 -0.014 0.000 0.899 238 L HN -0.083 nan 8.230 nan 0.000 0.433 239 S N -0.485 115.217 115.700 0.004 0.000 2.402 239 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 239 S C 1.836 176.473 174.600 0.061 0.000 1.021 239 S CA 1.137 59.357 58.200 0.034 0.000 0.974 239 S CB -0.232 62.978 63.200 0.018 0.000 0.800 239 S HN 0.433 nan 8.310 nan 0.000 0.484 240 K N 1.052 121.470 120.400 0.031 0.000 2.057 240 K HA 0.055 4.374 4.320 -0.001 0.000 0.206 240 K C 1.969 178.572 176.600 0.006 0.000 1.050 240 K CA 1.181 57.481 56.287 0.022 0.000 0.935 240 K CB -0.358 32.154 32.500 0.021 0.000 0.715 240 K HN 0.328 nan 8.250 nan 0.000 0.439 241 I N 0.431 120.992 120.570 -0.015 0.000 2.226 241 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 241 I C 2.641 178.710 176.117 -0.079 0.000 1.100 241 I CA 1.209 62.456 61.300 -0.088 0.000 1.374 241 I CB -0.471 37.398 38.000 -0.217 0.000 1.057 241 I HN 0.335 nan 8.210 nan 0.000 0.413 242 H N 1.174 120.166 119.070 -0.129 0.000 2.289 242 H HA -0.202 4.354 4.556 -0.001 0.000 0.294 242 H C 2.371 177.667 175.328 -0.054 0.000 1.095 242 H CA 2.270 58.260 56.048 -0.097 0.000 1.256 242 H CB 0.185 29.903 29.762 -0.074 0.000 1.359 242 H HN 0.265 nan 8.280 nan 0.000 0.487 243 S N 0.693 116.329 115.700 -0.107 0.000 2.359 243 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 243 S C 2.403 176.931 174.600 -0.121 0.000 1.035 243 S CA 1.506 59.624 58.200 -0.136 0.000 1.018 243 S CB -0.339 62.839 63.200 -0.038 0.000 0.876 243 S HN 0.371 nan 8.310 nan 0.000 0.448 244 I N 0.955 121.480 120.570 -0.076 0.000 2.226 244 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 244 I C 1.988 178.071 176.117 -0.056 0.000 1.100 244 I CA 0.801 62.066 61.300 -0.058 0.000 1.374 244 I CB -0.340 37.642 38.000 -0.030 0.000 1.057 244 I HN 0.201 nan 8.210 nan 0.000 0.413 245 L N 0.298 121.498 121.223 -0.038 0.000 2.046 245 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 245 L C 2.098 179.023 176.870 0.091 0.000 1.077 245 L CA 1.839 56.733 54.840 0.089 0.000 0.747 245 L CB -1.130 40.957 42.059 0.048 0.000 0.896 245 L HN 0.220 nan 8.230 nan 0.000 0.432 246 D N -0.568 119.780 120.400 -0.087 0.000 2.097 246 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 246 D C 1.849 178.112 176.300 -0.062 0.000 0.989 246 D CA 0.928 54.871 54.000 -0.095 0.000 0.827 246 D CB -0.253 40.410 40.800 -0.229 0.000 0.966 246 D HN 0.281 nan 8.370 nan 0.000 0.456 247 N N 0.579 119.225 118.700 -0.089 0.000 2.364 247 N HA -0.155 4.584 4.740 -0.001 0.000 0.183 247 N C 1.628 177.060 175.510 -0.130 0.000 1.022 247 N CA 0.718 53.714 53.050 -0.090 0.000 0.883 247 N CB -0.010 38.427 38.487 -0.083 0.000 0.965 247 N HN 0.263 nan 8.380 nan 0.000 0.438 248 E N -0.427 119.651 120.200 -0.203 0.000 2.216 248 E HA 0.107 4.457 4.350 -0.001 0.000 0.192 248 E C -0.003 176.266 176.600 -0.552 0.000 0.973 248 E CA 0.483 56.623 56.400 -0.433 0.000 0.851 248 E CB 0.038 29.343 29.700 -0.657 0.000 0.804 248 E HN 0.191 nan 8.360 nan 0.000 0.477 249 F N 0.647 120.583 119.950 -0.024 0.000 2.850 249 F HA 0.442 4.969 4.527 -0.001 0.000 0.306 249 F C -0.286 175.493 175.800 -0.036 0.000 1.162 249 F CA -0.615 57.372 58.000 -0.022 0.000 1.327 249 F CB 0.010 39.002 39.000 -0.014 0.000 0.953 249 F HN -0.168 nan 8.300 nan 0.000 0.507 250 N N 0.000 118.734 118.700 0.057 0.000 1.763 250 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 250 N CA 0.000 53.066 53.050 0.026 0.000 0.885 250 N CB 0.000 38.488 38.487 0.002 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667