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 3l89_1_H DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSX XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTXRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE DDN 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.153 176.117 0.061 0.000 1.063 131 I CA 0.000 61.307 61.300 0.012 0.000 1.566 131 I CB 0.000 38.010 38.000 0.017 0.000 1.214 132 N N 0.616 119.359 118.700 0.071 0.000 2.301 132 N HA 0.359 5.099 4.740 -0.000 0.000 0.247 132 N C -0.557 175.109 175.510 0.260 0.000 1.347 132 N CA 0.365 53.505 53.050 0.151 0.000 0.844 132 N CB 1.107 39.584 38.487 -0.016 0.000 1.332 132 N HN 0.718 nan 8.380 nan 0.000 0.494 133 T N 1.402 116.001 114.554 0.076 0.000 2.815 133 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 133 T C -1.320 173.107 174.700 -0.455 0.000 1.000 133 T CA -0.470 61.520 62.100 -0.184 0.000 0.958 133 T CB 1.570 70.159 68.868 -0.467 0.000 0.944 133 T HN 0.146 nan 8.240 nan 0.000 0.442 134 L N 6.396 127.234 121.223 -0.641 0.000 2.319 134 L HA 0.847 5.187 4.340 -0.000 0.000 0.281 134 L C -1.391 175.390 176.870 -0.148 0.000 1.005 134 L CA -0.338 54.103 54.840 -0.665 0.000 0.828 134 L CB 0.358 41.604 42.059 -1.354 0.000 1.227 134 L HN 0.761 nan 8.230 nan 0.000 0.415 135 W N 2.572 123.791 121.300 -0.135 0.000 3.098 135 W HA 0.602 5.261 4.660 -0.000 0.000 0.367 135 W C 0.361 176.875 176.519 -0.008 0.000 1.163 135 W CA -0.518 56.803 57.345 -0.041 0.000 1.113 135 W CB 0.080 29.519 29.460 -0.036 0.000 1.501 135 W HN 0.472 nan 8.180 nan 0.000 0.598 136 T N -1.028 113.596 114.554 0.117 0.000 3.100 136 T HA 0.448 4.798 4.350 -0.000 0.000 0.253 136 T C 0.913 175.401 174.700 -0.352 0.000 1.118 136 T CA 0.813 62.876 62.100 -0.061 0.000 1.058 136 T CB -0.806 68.033 68.868 -0.048 0.000 0.953 136 T HN 1.965 nan 8.240 nan 0.000 0.515 137 G N 1.133 109.297 108.800 -1.059 0.000 2.712 137 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 137 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 137 G C -0.620 173.689 174.900 -0.986 0.000 1.321 137 G CA -0.673 43.574 45.100 -1.421 0.000 0.813 137 G HN 0.579 nan 8.290 nan 0.000 0.599 138 I N 0.892 120.919 120.570 -0.905 0.000 2.529 138 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 138 I C 1.066 177.013 176.117 -0.283 0.000 1.082 138 I CA 0.091 61.089 61.300 -0.503 0.000 1.406 138 I CB 1.138 38.918 38.000 -0.367 0.000 1.405 138 I HN 0.782 nan 8.210 nan 0.000 0.548 139 K N 3.364 123.650 120.400 -0.190 0.000 3.419 139 K HA -0.137 4.183 4.320 -0.000 0.000 0.272 139 K C -2.436 174.093 176.600 -0.119 0.000 0.973 139 K CA 0.016 56.230 56.287 -0.121 0.000 0.749 139 K CB -1.335 31.109 32.500 -0.094 0.000 1.403 139 K HN 0.333 nan 8.250 nan 0.000 0.456 140 P HA 0.224 nan 4.420 nan 0.000 0.274 140 P C -2.461 174.792 177.300 -0.077 0.000 1.231 140 P CA -1.264 61.769 63.100 -0.111 0.000 0.790 140 P CB 0.411 32.043 31.700 -0.113 0.000 0.951 141 P HA 0.243 nan 4.420 nan 0.000 0.278 141 P C -2.443 174.829 177.300 -0.046 0.000 1.238 141 P CA -1.755 61.316 63.100 -0.049 0.000 0.794 141 P CB -1.006 30.670 31.700 -0.040 0.000 0.955 142 P HA -0.119 nan 4.420 nan 0.000 0.248 142 P C 0.096 177.375 177.300 -0.035 0.000 1.127 142 P CA 0.995 64.069 63.100 -0.042 0.000 0.801 142 P CB -0.481 31.197 31.700 -0.038 0.000 0.732 143 N N 1.634 120.312 118.700 -0.036 0.000 2.241 143 N HA 0.128 4.868 4.740 -0.000 0.000 0.238 143 N C -0.655 174.846 175.510 -0.015 0.000 1.244 143 N CA -0.437 52.599 53.050 -0.025 0.000 0.880 143 N CB -0.461 38.009 38.487 -0.028 0.000 1.179 143 N HN 0.352 nan 8.380 nan 0.000 0.513 144 C N -1.859 117.430 119.300 -0.018 0.000 3.307 144 C HA 0.615 5.075 4.460 -0.000 0.000 0.333 144 C C -1.538 173.447 174.990 -0.009 0.000 1.291 144 C CA -1.025 57.989 59.018 -0.005 0.000 1.273 144 C CB 1.130 28.872 27.740 0.003 0.000 1.580 144 C HN 0.256 nan 8.230 nan 0.000 0.481 145 Q N 1.213 121.017 119.800 0.006 0.000 2.325 145 Q HA 0.560 4.900 4.340 -0.000 0.000 0.262 145 Q C 0.338 176.347 176.000 0.014 0.000 0.968 145 Q CA -0.457 55.349 55.803 0.005 0.000 0.877 145 Q CB 2.133 30.878 28.738 0.012 0.000 1.253 145 Q HN 0.756 nan 8.270 nan 0.000 0.448 146 I N 0.850 121.420 120.570 -0.001 0.000 2.729 146 I HA 0.028 4.198 4.170 -0.000 0.000 0.256 146 I C 0.412 176.537 176.117 0.014 0.000 1.115 146 I CA 0.340 61.643 61.300 0.006 0.000 1.446 146 I CB 0.649 38.631 38.000 -0.029 0.000 1.176 146 I HN 0.305 nan 8.210 nan 0.000 0.446 147 V N 2.276 122.191 119.914 0.002 0.000 2.530 147 V HA 0.064 4.184 4.120 -0.000 0.000 0.282 147 V C 0.280 176.382 176.094 0.015 0.000 1.048 147 V CA -0.562 61.742 62.300 0.007 0.000 0.997 147 V CB 0.811 32.631 31.823 -0.004 0.000 0.987 147 V HN 0.260 nan 8.190 nan 0.000 0.477 148 E N 5.545 125.757 120.200 0.021 0.000 2.868 148 E HA -0.137 4.213 4.350 -0.000 0.000 0.246 148 E C 0.242 176.851 176.600 0.017 0.000 0.962 148 E CA 0.666 57.080 56.400 0.023 0.000 0.955 148 E CB -0.456 29.258 29.700 0.024 0.000 0.903 148 E HN 0.688 nan 8.360 nan 0.000 0.524 149 N N 2.451 121.162 118.700 0.017 0.000 2.688 149 N HA -0.181 4.559 4.740 -0.000 0.000 0.261 149 N C -1.267 174.248 175.510 0.008 0.000 1.116 149 N CA 1.189 54.247 53.050 0.012 0.000 0.689 149 N CB -1.561 36.932 38.487 0.011 0.000 0.882 149 N HN 0.480 nan 8.380 nan 0.000 0.554 150 T N -0.718 113.841 114.554 0.008 0.000 2.885 150 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 150 T C 1.110 175.811 174.700 0.002 0.000 1.019 150 T CA -0.453 61.648 62.100 0.002 0.000 1.010 150 T CB 0.953 69.820 68.868 -0.001 0.000 1.022 150 T HN 0.284 nan 8.240 nan 0.000 0.466 151 D N 2.201 122.600 120.400 -0.001 0.000 2.271 151 D HA 0.022 4.662 4.640 -0.000 0.000 0.206 151 D C 0.891 177.190 176.300 -0.003 0.000 0.967 151 D CA 0.249 54.249 54.000 -0.001 0.000 0.867 151 D CB 0.249 41.048 40.800 -0.002 0.000 0.960 151 D HN 0.455 nan 8.370 nan 0.000 0.509 152 T N -0.251 114.300 114.554 -0.005 0.000 2.926 152 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 152 T C -0.895 173.798 174.700 -0.011 0.000 1.054 152 T CA -0.796 61.299 62.100 -0.009 0.000 1.015 152 T CB 1.439 70.300 68.868 -0.011 0.000 1.167 152 T HN -0.192 nan 8.240 nan 0.000 0.526 153 N N 2.740 121.431 118.700 -0.015 0.000 2.488 153 N HA 0.272 5.012 4.740 -0.000 0.000 0.274 153 N C -0.028 175.465 175.510 -0.029 0.000 1.111 153 N CA -0.424 52.615 53.050 -0.019 0.000 0.974 153 N CB 1.161 39.636 38.487 -0.020 0.000 1.089 153 N HN 0.719 nan 8.380 nan 0.000 0.465 154 D N -1.112 119.267 120.400 -0.036 0.000 2.500 154 D HA 0.198 4.837 4.640 -0.000 0.000 0.217 154 D C 0.244 176.502 176.300 -0.069 0.000 1.159 154 D CA -0.344 53.627 54.000 -0.049 0.000 0.828 154 D CB 0.017 40.789 40.800 -0.046 0.000 1.039 154 D HN 0.428 nan 8.370 nan 0.000 0.512 155 G N -0.055 108.704 108.800 -0.068 0.000 2.662 155 G HA2 0.499 4.459 3.960 -0.000 0.000 0.302 155 G HA3 0.499 4.459 3.960 -0.000 0.000 0.302 155 G C -1.061 173.789 174.900 -0.083 0.000 1.389 155 G CA -0.991 44.053 45.100 -0.093 0.000 0.998 155 G HN -0.057 nan 8.290 nan 0.000 0.502 156 K N 1.722 122.063 120.400 -0.098 0.000 2.300 156 K HA 0.266 4.586 4.320 -0.000 0.000 0.264 156 K C -0.854 175.689 176.600 -0.095 0.000 1.083 156 K CA -0.668 55.568 56.287 -0.085 0.000 0.958 156 K CB 1.739 34.192 32.500 -0.079 0.000 1.318 156 K HN 0.283 nan 8.250 nan 0.000 0.448 157 L N 2.808 123.986 121.223 -0.076 0.000 2.260 157 L HA 0.231 4.570 4.340 -0.000 0.000 0.289 157 L C -0.522 176.326 176.870 -0.037 0.000 1.057 157 L CA 0.349 55.147 54.840 -0.069 0.000 0.811 157 L CB 1.288 43.317 42.059 -0.050 0.000 1.184 157 L HN 0.371 nan 8.230 nan 0.000 0.429 158 T N 6.755 121.303 114.554 -0.010 0.000 2.743 158 T HA 0.534 4.884 4.350 -0.000 0.000 0.293 158 T C -0.812 173.964 174.700 0.127 0.000 0.945 158 T CA -0.053 62.075 62.100 0.046 0.000 1.030 158 T CB 0.544 69.475 68.868 0.105 0.000 0.912 158 T HN 0.479 nan 8.240 nan 0.000 0.483 159 L N 5.723 127.032 121.223 0.144 0.000 2.439 159 L HA 0.697 5.037 4.340 -0.000 0.000 0.270 159 L C -1.364 175.687 176.870 0.302 0.000 0.972 159 L CA -0.651 54.330 54.840 0.235 0.000 0.836 159 L CB 1.752 43.926 42.059 0.191 0.000 1.255 159 L HN 0.399 nan 8.230 nan 0.000 0.404 160 V N 6.325 126.452 119.914 0.355 0.000 2.407 160 V HA 0.521 4.640 4.120 -0.000 0.000 0.291 160 V C -0.247 175.964 176.094 0.195 0.000 1.018 160 V CA -0.531 61.955 62.300 0.311 0.000 0.842 160 V CB 1.541 33.518 31.823 0.257 0.000 0.996 160 V HN 0.619 nan 8.190 nan 0.000 0.426 161 L N 5.163 126.468 121.223 0.137 0.000 2.322 161 L HA 0.737 5.077 4.340 -0.000 0.000 0.281 161 L C -0.771 176.165 176.870 0.110 0.000 1.014 161 L CA -0.828 54.069 54.840 0.096 0.000 0.815 161 L CB 2.123 44.285 42.059 0.173 0.000 1.247 161 L HN 0.347 nan 8.230 nan 0.000 0.421 162 V N 3.039 123.001 119.914 0.080 0.000 2.483 162 V HA 0.253 4.373 4.120 -0.000 0.000 0.297 162 V C 0.006 176.122 176.094 0.037 0.000 1.027 162 V CA -0.987 61.364 62.300 0.085 0.000 0.855 162 V CB 2.082 33.888 31.823 -0.029 0.000 0.995 162 V HN 0.638 nan 8.190 nan 0.000 0.424 163 K N 3.672 124.084 120.400 0.020 0.000 2.419 163 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 163 K C -0.200 176.330 176.600 -0.117 0.000 1.056 163 K CA 0.189 56.372 56.287 -0.173 0.000 1.035 163 K CB 0.116 32.415 32.500 -0.335 0.000 0.921 163 K HN 0.549 nan 8.250 nan 0.000 0.472 164 N N 2.690 121.322 118.700 -0.114 0.000 2.675 164 N HA 0.192 4.932 4.740 -0.000 0.000 0.254 164 N C -0.032 175.430 175.510 -0.079 0.000 1.224 164 N CA 0.689 53.684 53.050 -0.091 0.000 0.777 164 N CB 0.833 39.266 38.487 -0.090 0.000 1.256 164 N HN 0.767 nan 8.380 nan 0.000 0.531 165 G N 2.039 110.794 108.800 -0.076 0.000 2.574 165 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.286 165 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.286 165 G C 1.014 175.880 174.900 -0.057 0.000 1.212 165 G CA 0.222 45.286 45.100 -0.060 0.000 0.979 165 G HN 0.786 nan 8.290 nan 0.000 0.557 166 G N -0.108 108.671 108.800 -0.036 0.000 2.534 166 G HA2 0.381 4.341 3.960 -0.000 0.000 0.217 166 G HA3 0.381 4.341 3.960 -0.000 0.000 0.217 166 G C 0.908 175.807 174.900 -0.001 0.000 1.128 166 G CA 1.333 46.422 45.100 -0.019 0.000 0.784 166 G HN 0.762 nan 8.290 nan 0.000 0.542 167 L N -0.772 120.440 121.223 -0.018 0.000 2.335 167 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 167 L C -0.344 176.474 176.870 -0.086 0.000 1.016 167 L CA -1.188 53.643 54.840 -0.015 0.000 0.805 167 L CB 1.835 43.878 42.059 -0.026 0.000 1.311 167 L HN -0.250 nan 8.230 nan 0.000 0.456 168 V N 0.151 119.949 119.914 -0.194 0.000 2.628 168 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 168 V C -0.689 175.185 176.094 -0.367 0.000 1.045 168 V CA -0.684 61.433 62.300 -0.305 0.000 0.905 168 V CB 1.922 33.457 31.823 -0.479 0.000 0.997 168 V HN 0.632 nan 8.190 nan 0.000 0.436 169 N N 2.442 120.975 118.700 -0.278 0.000 2.419 169 N HA 0.628 5.368 4.740 -0.000 0.000 0.277 169 N C 0.008 175.269 175.510 -0.415 0.000 1.006 169 N CA -0.029 52.836 53.050 -0.309 0.000 0.923 169 N CB 1.871 40.243 38.487 -0.191 0.000 1.140 169 N HN 0.897 nan 8.380 nan 0.000 0.488 170 G N 0.745 109.073 108.800 -0.786 0.000 2.416 170 G HA2 0.492 4.452 3.960 -0.000 0.000 0.329 170 G HA3 0.492 4.452 3.960 -0.000 0.000 0.329 170 G C -1.738 172.790 174.900 -0.618 0.000 1.173 170 G CA -0.253 44.087 45.100 -1.267 0.000 0.929 170 G HN 0.451 nan 8.290 nan 0.000 0.475 171 Y N 1.684 121.847 120.300 -0.229 0.000 2.386 171 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 171 Y C -1.343 174.703 175.900 0.243 0.000 1.002 171 Y CA -1.120 57.047 58.100 0.111 0.000 1.068 171 Y CB 2.291 40.840 38.460 0.149 0.000 1.203 171 Y HN 0.636 nan 8.280 nan 0.000 0.443 172 V N 6.372 126.313 119.914 0.046 0.000 2.711 172 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 172 V C -1.679 174.439 176.094 0.039 0.000 1.097 172 V CA 0.266 62.648 62.300 0.135 0.000 0.906 172 V CB 1.819 33.761 31.823 0.199 0.000 1.015 172 V HN 0.987 nan 8.190 nan 0.000 0.427 173 S N 6.868 122.597 115.700 0.048 0.000 2.549 173 S HA 0.885 5.355 4.470 -0.000 0.000 0.280 173 S C -1.528 173.031 174.600 -0.068 0.000 1.109 173 S CA -0.745 57.465 58.200 0.017 0.000 0.905 173 S CB 1.982 65.180 63.200 -0.004 0.000 1.081 173 S HN 1.166 nan 8.310 nan 0.000 0.477 174 L N 2.233 123.316 121.223 -0.232 0.000 2.354 174 L HA 0.880 5.220 4.340 -0.000 0.000 0.269 174 L C -1.454 175.252 176.870 -0.274 0.000 1.005 174 L CA -0.593 54.021 54.840 -0.377 0.000 0.819 174 L CB 2.052 43.599 42.059 -0.854 0.000 1.311 174 L HN 0.747 nan 8.230 nan 0.000 0.423 175 V N 2.956 122.737 119.914 -0.222 0.000 2.686 175 V HA 0.699 4.818 4.120 -0.000 0.000 0.306 175 V C 0.323 176.312 176.094 -0.175 0.000 1.065 175 V CA -0.585 61.613 62.300 -0.169 0.000 0.894 175 V CB 1.541 33.300 31.823 -0.105 0.000 1.004 175 V HN 0.912 nan 8.190 nan 0.000 0.424 176 G N 2.101 110.791 108.800 -0.183 0.000 2.415 176 G HA2 0.488 4.447 3.960 -0.000 0.000 0.269 176 G HA3 0.488 4.447 3.960 -0.000 0.000 0.269 176 G C 0.417 175.247 174.900 -0.116 0.000 1.209 176 G CA -0.098 44.899 45.100 -0.172 0.000 0.835 176 G HN 0.541 nan 8.290 nan 0.000 0.534 177 V N 1.611 121.466 119.914 -0.099 0.000 2.870 177 V HA 0.076 4.196 4.120 -0.000 0.000 0.232 177 V C 1.770 177.827 176.094 -0.062 0.000 1.161 177 V CA 1.148 63.405 62.300 -0.071 0.000 1.204 177 V CB -0.460 31.326 31.823 -0.061 0.000 1.003 177 V HN 0.841 nan 8.190 nan 0.000 0.499 178 S N 0.968 116.632 115.700 -0.061 0.000 2.568 178 S HA -0.011 4.458 4.470 -0.000 0.000 0.282 178 S C 0.677 175.246 174.600 -0.053 0.000 1.338 178 S CA -0.104 58.067 58.200 -0.049 0.000 1.045 178 S CB 0.604 63.778 63.200 -0.044 0.000 0.873 178 S HN 0.392 nan 8.310 nan 0.000 0.516 179 D N 1.829 122.205 120.400 -0.039 0.000 2.144 179 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 179 D C 2.285 178.561 176.300 -0.040 0.000 0.984 179 D CA 2.028 56.007 54.000 -0.036 0.000 0.834 179 D CB -0.963 39.823 40.800 -0.024 0.000 0.955 179 D HN 0.907 nan 8.370 nan 0.000 0.465 180 T N -1.502 113.030 114.554 -0.036 0.000 2.803 180 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 180 T C 2.091 176.761 174.700 -0.050 0.000 1.052 180 T CA 1.069 63.150 62.100 -0.033 0.000 1.136 180 T CB -0.584 68.269 68.868 -0.025 0.000 0.864 180 T HN -0.004 nan 8.240 nan 0.000 0.467 181 V N 2.528 122.398 119.914 -0.074 0.000 2.407 181 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 181 V C 2.312 178.306 176.094 -0.167 0.000 1.041 181 V CA 1.527 63.756 62.300 -0.118 0.000 1.040 181 V CB -0.574 31.169 31.823 -0.135 0.000 0.671 181 V HN 0.544 nan 8.190 nan 0.000 0.455 182 N N 0.048 118.667 118.700 -0.135 0.000 2.571 182 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 182 N C 1.520 176.978 175.510 -0.087 0.000 1.154 182 N CA 0.557 53.524 53.050 -0.139 0.000 0.907 182 N CB 0.108 38.544 38.487 -0.086 0.000 0.977 182 N HN 0.615 nan 8.380 nan 0.000 0.449 183 Q N -0.362 119.400 119.800 -0.063 0.000 2.378 183 Q HA 0.255 4.595 4.340 -0.000 0.000 0.216 183 Q C 1.778 177.784 176.000 0.010 0.000 0.892 183 Q CA -0.047 55.746 55.803 -0.016 0.000 0.931 183 Q CB 0.266 28.999 28.738 -0.009 0.000 1.086 183 Q HN 0.353 nan 8.270 nan 0.000 0.528 184 M N -0.095 119.494 119.600 -0.018 0.000 2.144 184 M HA -0.155 4.324 4.480 -0.000 0.000 0.260 184 M C 0.661 177.111 176.300 0.251 0.000 1.067 184 M CA 1.427 56.767 55.300 0.067 0.000 1.095 184 M CB -0.156 32.452 32.600 0.013 0.000 1.365 184 M HN 0.115 nan 8.290 nan 0.000 0.406 185 F N 0.484 120.360 119.950 -0.123 0.000 2.676 185 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 185 F C 2.121 177.872 175.800 -0.083 0.000 1.160 185 F CA 0.403 58.306 58.000 -0.161 0.000 1.401 185 F CB -1.476 37.315 39.000 -0.348 0.000 1.037 185 F HN 0.196 nan 8.300 nan 0.000 0.522 186 T N -3.345 111.281 114.554 0.120 0.000 3.122 186 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 186 T C 0.648 175.369 174.700 0.035 0.000 1.067 186 T CA -0.023 62.116 62.100 0.065 0.000 0.966 186 T CB 0.164 69.059 68.868 0.046 0.000 1.002 186 T HN -0.066 nan 8.240 nan 0.000 0.542 187 Q N 0.781 120.599 119.800 0.031 0.000 2.241 187 Q HA 0.472 4.811 4.340 -0.000 0.000 0.262 187 Q C 0.745 176.727 176.000 -0.031 0.000 1.014 187 Q CA -0.671 55.135 55.803 0.005 0.000 0.885 187 Q CB 1.920 30.667 28.738 0.016 0.000 1.311 187 Q HN 0.157 nan 8.270 nan 0.000 0.461 188 K N 0.296 120.678 120.400 -0.030 0.000 2.152 188 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 188 K C 0.690 177.244 176.600 -0.076 0.000 1.048 188 K CA 1.211 57.470 56.287 -0.046 0.000 0.933 188 K CB 0.223 32.705 32.500 -0.029 0.000 0.721 188 K HN 0.690 nan 8.250 nan 0.000 0.447 189 S N -1.466 114.197 115.700 -0.062 0.000 2.607 189 S HA 0.776 5.246 4.470 -0.000 0.000 0.273 189 S C -1.316 173.267 174.600 -0.029 0.000 1.148 189 S CA -0.786 57.373 58.200 -0.069 0.000 0.833 189 S CB 2.530 65.704 63.200 -0.042 0.000 1.130 189 S HN 0.119 nan 8.310 nan 0.000 0.470 190 A N 0.730 123.543 122.820 -0.011 0.000 2.601 190 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 190 A C -0.823 176.816 177.584 0.091 0.000 1.075 190 A CA -0.778 51.300 52.037 0.068 0.000 0.671 190 A CB 1.273 20.374 19.000 0.169 0.000 1.277 190 A HN 1.009 nan 8.150 nan 0.000 0.417 191 T N 0.938 115.554 114.554 0.104 0.000 2.893 191 T HA 0.712 5.062 4.350 -0.000 0.000 0.293 191 T C -0.825 173.958 174.700 0.138 0.000 1.027 191 T CA -0.180 61.991 62.100 0.118 0.000 0.988 191 T CB 1.065 69.982 68.868 0.082 0.000 1.043 191 T HN 0.517 nan 8.240 nan 0.000 0.461 192 I N 2.307 122.994 120.570 0.194 0.000 2.512 192 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 192 I C -0.617 175.664 176.117 0.273 0.000 1.069 192 I CA -0.607 60.815 61.300 0.202 0.000 1.056 192 I CB 2.325 40.433 38.000 0.180 0.000 1.229 192 I HN 0.470 nan 8.210 nan 0.000 0.429 193 Q N 7.730 127.649 119.800 0.199 0.000 2.397 193 Q HA 0.504 4.844 4.340 -0.000 0.000 0.260 193 Q C -1.914 174.194 176.000 0.179 0.000 1.002 193 Q CA -0.570 55.344 55.803 0.185 0.000 0.716 193 Q CB 1.423 30.229 28.738 0.114 0.000 1.258 193 Q HN 0.641 nan 8.270 nan 0.000 0.477 194 L N 5.067 126.445 121.223 0.258 0.000 2.264 194 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 194 L C -0.030 176.945 176.870 0.176 0.000 1.044 194 L CA -0.572 54.402 54.840 0.223 0.000 0.807 194 L CB 0.772 43.008 42.059 0.294 0.000 1.192 194 L HN 0.515 nan 8.230 nan 0.000 0.425 195 R N 4.662 125.201 120.500 0.065 0.000 2.534 195 R HA 0.743 5.083 4.340 -0.000 0.000 0.301 195 R C -1.487 174.685 176.300 -0.213 0.000 0.961 195 R CA -0.833 55.201 56.100 -0.111 0.000 0.871 195 R CB 1.562 31.752 30.300 -0.183 0.000 1.170 195 R HN 0.498 nan 8.270 nan 0.000 0.446 196 L N 3.199 124.268 121.223 -0.257 0.000 2.329 196 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 196 L C -0.999 175.633 176.870 -0.397 0.000 1.014 196 L CA -1.223 53.488 54.840 -0.215 0.000 0.814 196 L CB 1.072 43.165 42.059 0.057 0.000 1.257 196 L HN 0.571 nan 8.230 nan 0.000 0.424 197 Y N 1.470 121.712 120.300 -0.097 0.000 2.446 197 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 197 Y C -0.465 175.322 175.900 -0.189 0.000 0.984 197 Y CA -0.585 57.535 58.100 0.033 0.000 1.058 197 Y CB 2.027 40.517 38.460 0.049 0.000 1.220 197 Y HN 0.273 nan 8.280 nan 0.000 0.455 198 F N 0.852 121.004 119.950 0.336 0.000 2.593 198 F HA 0.411 4.937 4.527 -0.000 0.000 0.320 198 F C -0.241 175.725 175.800 0.277 0.000 1.060 198 F CA -1.120 57.051 58.000 0.285 0.000 0.940 198 F CB 1.624 40.804 39.000 0.300 0.000 1.268 198 F HN 0.521 nan 8.300 nan 0.000 0.475 199 D N -1.047 119.590 120.400 0.395 0.000 2.478 199 D HA 0.215 4.855 4.640 -0.000 0.000 0.263 199 D C 1.081 177.577 176.300 0.327 0.000 1.153 199 D CA -0.274 53.885 54.000 0.265 0.000 1.038 199 D CB 0.443 41.343 40.800 0.166 0.000 1.120 199 D HN 0.435 nan 8.370 nan 0.000 0.564 200 S N -0.551 115.273 115.700 0.207 0.000 2.407 200 S HA -0.238 4.231 4.470 -0.000 0.000 0.235 200 S C 1.680 176.444 174.600 0.273 0.000 1.036 200 S CA 1.430 59.760 58.200 0.217 0.000 1.013 200 S CB -0.907 62.360 63.200 0.111 0.000 0.820 200 S HN 0.408 nan 8.310 nan 0.000 0.476 201 S N 0.526 116.355 115.700 0.216 0.000 2.527 201 S HA 0.414 4.884 4.470 -0.000 0.000 0.222 201 S C 1.482 176.192 174.600 0.183 0.000 0.985 201 S CA 0.491 58.795 58.200 0.174 0.000 0.921 201 S CB -0.137 63.144 63.200 0.134 0.000 0.772 201 S HN 1.202 nan 8.310 nan 0.000 0.529 202 G N 2.015 110.967 108.800 0.253 0.000 2.131 202 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.223 202 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.223 202 G C -0.315 174.818 174.900 0.388 0.000 0.990 202 G CA -0.464 44.764 45.100 0.214 0.000 0.671 202 G HN 0.427 nan 8.290 nan 0.000 0.521 203 N N -0.134 118.774 118.700 0.346 0.000 2.508 203 N HA 0.532 5.272 4.740 -0.000 0.000 0.285 203 N C 0.150 175.790 175.510 0.216 0.000 1.144 203 N CA -0.660 52.558 53.050 0.280 0.000 0.978 203 N CB 1.567 40.151 38.487 0.160 0.000 1.180 203 N HN 0.238 nan 8.380 nan 0.000 0.484 204 L N 1.192 122.433 121.223 0.029 0.000 2.453 204 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 204 L C -0.136 176.666 176.870 -0.113 0.000 1.182 204 L CA 0.278 54.956 54.840 -0.270 0.000 0.858 204 L CB 0.033 41.962 42.059 -0.217 0.000 1.120 204 L HN 0.379 nan 8.230 nan 0.000 0.474 205 L N 5.970 127.119 121.223 -0.124 0.000 2.389 205 L HA 0.092 4.432 4.340 -0.000 0.000 0.265 205 L C 1.634 178.496 176.870 -0.014 0.000 1.167 205 L CA -0.093 54.736 54.840 -0.019 0.000 1.045 205 L CB -0.100 41.978 42.059 0.032 0.000 1.351 205 L HN 0.880 nan 8.230 nan 0.000 0.419 206 T N -0.397 114.146 114.554 -0.018 0.000 2.822 206 T HA -0.219 4.131 4.350 -0.000 0.000 0.270 206 T C 1.246 175.953 174.700 0.012 0.000 1.064 206 T CA 1.966 64.061 62.100 -0.008 0.000 1.131 206 T CB 0.041 68.908 68.868 -0.003 0.000 0.858 206 T HN 0.489 nan 8.240 nan 0.000 0.483 207 D N 0.058 120.465 120.400 0.013 0.000 2.249 207 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 207 D C 2.138 178.452 176.300 0.024 0.000 0.962 207 D CA 0.701 54.709 54.000 0.014 0.000 0.860 207 D CB -0.067 40.735 40.800 0.004 0.000 0.955 207 D HN 0.580 nan 8.370 nan 0.000 0.505 208 E N -0.200 120.020 120.200 0.033 0.000 2.318 208 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 208 E C 0.216 176.935 176.600 0.197 0.000 0.998 208 E CA 0.230 56.655 56.400 0.042 0.000 0.859 208 E CB 0.460 30.114 29.700 -0.076 0.000 0.812 208 E HN -0.034 nan 8.360 nan 0.000 0.492 209 S N 0.642 116.459 115.700 0.195 0.000 2.654 209 S HA 0.182 4.652 4.470 -0.000 0.000 0.283 209 S C 0.409 175.071 174.600 0.102 0.000 1.180 209 S CA -0.724 57.590 58.200 0.189 0.000 1.021 209 S CB 1.228 64.472 63.200 0.073 0.000 1.018 209 S HN 0.118 nan 8.310 nan 0.000 0.532 210 N N 0.259 119.012 118.700 0.089 0.000 2.459 210 N HA 0.036 4.776 4.740 -0.000 0.000 0.181 210 N C -0.088 175.452 175.510 0.049 0.000 1.046 210 N CA 0.196 53.288 53.050 0.069 0.000 0.904 210 N CB -0.169 38.366 38.487 0.080 0.000 0.964 210 N HN 0.365 nan 8.380 nan 0.000 0.444 211 L N 1.191 122.440 121.223 0.043 0.000 2.281 211 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 211 L C 0.427 177.304 176.870 0.012 0.000 1.074 211 L CA 0.146 55.003 54.840 0.028 0.000 0.817 211 L CB 0.781 42.860 42.059 0.034 0.000 1.168 211 L HN -0.119 nan 8.230 nan 0.000 0.434 212 K N 5.907 126.313 120.400 0.009 0.000 2.358 212 K HA 0.397 4.717 4.320 -0.000 0.000 0.197 212 K C -0.393 176.209 176.600 0.002 0.000 1.025 212 K CA 0.328 56.619 56.287 0.006 0.000 1.104 212 K CB 0.233 32.737 32.500 0.005 0.000 0.855 212 K HN 0.531 nan 8.250 nan 0.000 0.531 213 I N 2.170 122.742 120.570 0.003 0.000 2.498 213 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 213 I C -2.452 173.675 176.117 0.016 0.000 1.032 213 I CA -2.485 58.819 61.300 0.007 0.000 1.073 213 I CB 2.147 40.148 38.000 0.002 0.000 1.251 213 I HN -0.245 nan 8.210 nan 0.000 0.426 214 P HA 0.150 nan 4.420 nan 0.000 0.270 214 P C -0.791 176.549 177.300 0.067 0.000 1.227 214 P CA -0.171 62.952 63.100 0.038 0.000 0.788 214 P CB 0.502 32.228 31.700 0.043 0.000 0.926 215 L N 1.203 122.487 121.223 0.101 0.000 2.350 215 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 215 L C 0.966 177.904 176.870 0.115 0.000 1.099 215 L CA -0.383 54.536 54.840 0.132 0.000 0.808 215 L CB 0.495 42.656 42.059 0.170 0.000 1.149 215 L HN 0.423 nan 8.230 nan 0.000 0.442 216 K N 1.324 121.819 120.400 0.158 0.000 2.350 216 K HA 0.491 4.811 4.320 -0.000 0.000 0.241 216 K C -0.909 175.747 176.600 0.094 0.000 0.994 216 K CA -0.955 55.413 56.287 0.135 0.000 0.839 216 K CB 1.689 34.288 32.500 0.164 0.000 1.244 216 K HN 0.419 nan 8.250 nan 0.000 0.443 217 N N 0.634 119.336 118.700 0.003 0.000 2.364 217 N HA 0.025 4.765 4.740 -0.000 0.000 0.264 217 N C 0.067 175.486 175.510 -0.152 0.000 1.263 217 N CA -0.391 52.583 53.050 -0.127 0.000 0.959 217 N CB 0.775 39.217 38.487 -0.075 0.000 1.204 217 N HN 0.568 nan 8.380 nan 0.000 0.550 218 K N 0.000 120.200 120.400 -0.334 0.000 2.458 218 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 218 K C -0.221 176.322 176.600 -0.096 0.000 1.024 218 K CA 0.173 56.264 56.287 -0.327 0.000 1.108 218 K CB 0.243 32.385 32.500 -0.597 0.000 0.846 218 K HN 0.344 nan 8.250 nan 0.000 0.518 230 S N 1.428 117.220 115.700 0.154 0.000 2.650 230 S HA 0.038 4.508 4.470 -0.000 0.000 0.219 230 S C 1.770 176.476 174.600 0.177 0.000 0.960 230 S CA 0.221 58.565 58.200 0.240 0.000 0.925 230 S CB -0.071 63.234 63.200 0.175 0.000 0.775 230 S HN 0.731 nan 8.310 nan 0.000 0.525 231 K N 2.127 122.566 120.400 0.064 0.000 2.113 231 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 231 K C 2.107 178.646 176.600 -0.103 0.000 1.047 231 K CA 1.299 57.546 56.287 -0.068 0.000 0.928 231 K CB -0.324 32.182 32.500 0.009 0.000 0.716 231 K HN 0.378 nan 8.250 nan 0.000 0.446 232 A N 0.222 123.006 122.820 -0.060 0.000 2.032 232 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 232 A C 1.681 179.099 177.584 -0.278 0.000 1.165 232 A CA 1.351 53.267 52.037 -0.203 0.000 0.645 232 A CB -0.603 18.200 19.000 -0.327 0.000 0.807 232 A HN 0.381 nan 8.150 nan 0.000 0.453 233 F N -0.947 118.951 119.950 -0.085 0.000 2.664 233 F HA 0.176 4.703 4.527 -0.000 0.000 0.296 233 F C 1.151 176.918 175.800 -0.055 0.000 1.125 233 F CA -0.027 57.948 58.000 -0.042 0.000 1.444 233 F CB -0.170 38.809 39.000 -0.035 0.000 1.114 233 F HN 0.025 nan 8.300 nan 0.000 0.576 234 M N 1.362 120.880 119.600 -0.137 0.000 2.250 234 M HA 0.103 4.583 4.480 -0.000 0.000 0.325 234 M C -2.325 173.864 176.300 -0.186 0.000 1.084 234 M CA -2.266 52.781 55.300 -0.421 0.000 1.161 234 M CB -0.655 31.223 32.600 -1.203 0.000 1.481 234 M HN -0.264 nan 8.290 nan 0.000 0.449 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C -0.227 177.135 177.300 0.104 0.000 1.253 235 P CA -0.168 62.758 63.100 -0.290 0.000 0.766 235 P CB 0.410 31.767 31.700 -0.572 0.000 0.845 236 S N 2.872 118.667 115.700 0.159 0.000 2.715 236 S HA -0.068 4.402 4.470 -0.000 0.000 0.318 236 S C 1.136 175.801 174.600 0.108 0.000 1.242 236 S CA 0.474 58.742 58.200 0.113 0.000 1.044 236 S CB -0.331 62.861 63.200 -0.012 0.000 0.760 236 S HN 0.464 nan 8.310 nan 0.000 0.501 237 T N 4.467 119.104 114.554 0.139 0.000 3.067 237 T HA -0.014 4.336 4.350 -0.000 0.000 0.261 237 T C 1.800 176.514 174.700 0.024 0.000 1.110 237 T CA 1.205 63.367 62.100 0.103 0.000 1.113 237 T CB -0.207 68.735 68.868 0.122 0.000 0.917 237 T HN 0.743 nan 8.240 nan 0.000 0.499 238 T N 1.678 116.222 114.554 -0.016 0.000 2.894 238 T HA 0.207 4.557 4.350 -0.000 0.000 0.258 238 T C 2.476 177.089 174.700 -0.145 0.000 1.043 238 T CA 0.780 62.847 62.100 -0.055 0.000 1.141 238 T CB -0.285 68.556 68.868 -0.045 0.000 0.873 238 T HN 0.411 nan 8.240 nan 0.000 0.449 239 A N 0.756 123.408 122.820 -0.281 0.000 1.898 239 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 239 A C 0.267 177.406 177.584 -0.742 0.000 1.183 239 A CA 0.652 52.328 52.037 -0.601 0.000 0.622 239 A CB -0.319 18.125 19.000 -0.925 0.000 0.824 239 A HN 0.571 nan 8.150 nan 0.000 0.444 240 Y N -0.279 119.977 120.300 -0.073 0.000 2.787 240 Y HA 0.417 4.967 4.550 -0.000 0.000 0.352 240 Y C -2.859 172.931 175.900 -0.184 0.000 1.027 240 Y CA -3.712 54.303 58.100 -0.141 0.000 1.219 240 Y CB 0.137 38.471 38.460 -0.210 0.000 1.110 240 Y HN 0.097 nan 8.280 nan 0.000 0.614 241 P HA 0.058 nan 4.420 nan 0.000 0.272 241 P C -0.494 176.742 177.300 -0.105 0.000 1.240 241 P CA -0.097 62.989 63.100 -0.024 0.000 0.791 241 P CB 0.791 32.497 31.700 0.010 0.000 0.978 242 F N 0.799 120.745 119.950 -0.008 0.000 2.396 242 F HA 0.255 4.782 4.527 -0.000 0.000 0.343 242 F C 1.201 177.000 175.800 -0.001 0.000 1.104 242 F CA 0.289 58.284 58.000 -0.009 0.000 1.161 242 F CB 0.505 39.491 39.000 -0.024 0.000 1.146 242 F HN 0.122 nan 8.300 nan 0.000 0.522 243 N N 0.832 119.632 118.700 0.167 0.000 2.399 243 N HA 0.217 4.957 4.740 -0.000 0.000 0.295 243 N C 0.096 175.668 175.510 0.104 0.000 1.048 243 N CA -0.068 53.045 53.050 0.105 0.000 0.886 243 N CB 1.845 40.372 38.487 0.065 0.000 1.185 243 N HN 0.629 nan 8.380 nan 0.000 0.487 244 T N -2.187 112.411 114.554 0.072 0.000 3.243 244 T HA 0.347 4.697 4.350 -0.000 0.000 0.264 244 T C 0.671 175.396 174.700 0.041 0.000 1.000 244 T CA -0.322 61.810 62.100 0.053 0.000 0.901 244 T CB 0.017 68.907 68.868 0.037 0.000 1.083 244 T HN 0.571 nan 8.240 nan 0.000 0.559 248 D N 1.372 121.841 120.400 0.116 0.000 2.581 248 D HA -0.068 4.572 4.640 -0.000 0.000 0.238 248 D C 1.198 177.615 176.300 0.196 0.000 1.145 248 D CA 0.829 54.896 54.000 0.112 0.000 0.866 248 D CB 1.024 41.865 40.800 0.069 0.000 1.151 248 D HN 0.460 nan 8.370 nan 0.000 0.500 249 S N 2.488 118.282 115.700 0.157 0.000 2.515 249 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 249 S C 1.213 175.943 174.600 0.217 0.000 0.987 249 S CA 0.454 58.763 58.200 0.182 0.000 0.936 249 S CB -0.185 63.043 63.200 0.047 0.000 0.766 249 S HN 0.648 nan 8.310 nan 0.000 0.528 250 E N 1.257 121.555 120.200 0.162 0.000 2.511 250 E HA 0.071 4.421 4.350 -0.000 0.000 0.196 250 E C 0.598 177.308 176.600 0.183 0.000 1.066 250 E CA 0.202 56.694 56.400 0.152 0.000 0.871 250 E CB -0.159 29.607 29.700 0.109 0.000 0.863 250 E HN 0.485 nan 8.360 nan 0.000 0.520 251 N N -0.306 118.483 118.700 0.149 0.000 2.280 251 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 251 N C -0.848 174.501 175.510 -0.268 0.000 1.109 251 N CA 0.263 53.294 53.050 -0.032 0.000 0.855 251 N CB 0.334 38.726 38.487 -0.158 0.000 0.974 251 N HN 0.133 nan 8.380 nan 0.000 0.482 252 Y N 0.221 120.422 120.300 -0.165 0.000 2.342 252 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 252 Y C 0.402 176.088 175.900 -0.357 0.000 1.067 252 Y CA -0.799 57.102 58.100 -0.332 0.000 1.128 252 Y CB 1.529 39.794 38.460 -0.325 0.000 1.200 252 Y HN -0.225 nan 8.280 nan 0.000 0.464 253 I N 3.583 123.954 120.570 -0.331 0.000 2.377 253 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 253 I C -0.738 175.161 176.117 -0.363 0.000 0.987 253 I CA -0.574 60.600 61.300 -0.210 0.000 1.185 253 I CB 1.159 39.093 38.000 -0.110 0.000 1.341 253 I HN 0.643 nan 8.210 nan 0.000 0.455 254 H N 2.917 122.016 119.070 0.050 0.000 2.679 254 H HA 0.848 5.404 4.556 -0.000 0.000 0.367 254 H C 0.129 175.466 175.328 0.015 0.000 1.162 254 H CA -0.506 55.527 56.048 -0.026 0.000 1.181 254 H CB 2.241 31.982 29.762 -0.036 0.000 1.693 254 H HN 0.794 nan 8.280 nan 0.000 0.538 255 G N 0.390 109.181 108.800 -0.016 0.000 2.490 255 G HA2 0.463 4.423 3.960 -0.000 0.000 0.308 255 G HA3 0.463 4.423 3.960 -0.000 0.000 0.308 255 G C -1.799 172.960 174.900 -0.234 0.000 1.286 255 G CA -0.717 44.366 45.100 -0.028 0.000 0.825 255 G HN 0.521 nan 8.290 nan 0.000 0.479 256 I N 0.820 121.279 120.570 -0.184 0.000 2.512 256 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 256 I C 0.259 176.115 176.117 -0.435 0.000 1.069 256 I CA -0.791 60.314 61.300 -0.324 0.000 1.056 256 I CB 1.792 39.636 38.000 -0.259 0.000 1.229 256 I HN 0.887 nan 8.210 nan 0.000 0.429 257 C N 3.717 122.730 119.300 -0.479 0.000 2.564 257 C HA 0.791 5.251 4.460 -0.000 0.000 0.381 257 C C -0.722 173.915 174.990 -0.588 0.000 1.297 257 C CA -0.809 57.978 59.018 -0.386 0.000 1.846 257 C CB 1.100 28.835 27.740 -0.008 0.000 2.198 257 C HN 0.636 nan 8.230 nan 0.000 0.507 258 Y N -1.240 119.130 120.300 0.118 0.000 2.536 258 Y HA 0.591 5.141 4.550 -0.000 0.000 0.347 258 Y C -0.524 175.481 175.900 0.176 0.000 1.000 258 Y CA -0.721 57.453 58.100 0.124 0.000 1.051 258 Y CB 1.323 39.826 38.460 0.071 0.000 1.259 258 Y HN 0.833 nan 8.280 nan 0.000 0.468 259 Y N 2.365 122.799 120.300 0.224 0.000 2.377 259 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 259 Y C -1.026 174.952 175.900 0.130 0.000 1.011 259 Y CA -1.503 56.707 58.100 0.184 0.000 1.093 259 Y CB 1.199 39.819 38.460 0.267 0.000 1.201 259 Y HN 0.600 nan 8.280 nan 0.000 0.455 260 M N 6.254 125.444 119.600 -0.682 0.000 2.113 260 M HA 0.227 4.707 4.480 -0.000 0.000 0.352 260 M C 0.216 175.969 176.300 -0.911 0.000 1.170 260 M CA -0.748 54.202 55.300 -0.583 0.000 1.053 260 M CB 1.238 33.638 32.600 -0.335 0.000 1.601 260 M HN 0.866 nan 8.290 nan 0.000 0.459 261 T N -0.449 113.829 114.554 -0.460 0.000 2.855 261 T HA 0.083 4.433 4.350 -0.000 0.000 0.314 261 T C 1.210 175.784 174.700 -0.209 0.000 1.077 261 T CA -0.177 61.800 62.100 -0.205 0.000 1.095 261 T CB 0.716 69.411 68.868 -0.287 0.000 0.987 261 T HN 0.778 nan 8.240 nan 0.000 0.546 262 S N 1.038 116.768 115.700 0.049 0.000 2.496 262 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 262 S C 1.604 176.273 174.600 0.116 0.000 0.996 262 S CA 0.440 58.696 58.200 0.094 0.000 0.927 262 S CB -0.870 62.452 63.200 0.203 0.000 0.774 262 S HN 0.963 nan 8.310 nan 0.000 0.524 263 Y N 1.811 122.124 120.300 0.023 0.000 2.500 263 Y HA 0.403 4.953 4.550 -0.000 0.000 0.284 263 Y C 1.232 177.135 175.900 0.006 0.000 1.118 263 Y CA 0.309 58.419 58.100 0.016 0.000 1.241 263 Y CB -0.179 38.297 38.460 0.026 0.000 1.171 263 Y HN 0.364 nan 8.280 nan 0.000 0.540 264 D N -1.251 118.878 120.400 -0.452 0.000 2.540 264 D HA 0.120 4.760 4.640 -0.000 0.000 0.229 264 D C 0.559 176.711 176.300 -0.246 0.000 1.250 264 D CA -0.315 53.527 54.000 -0.263 0.000 0.817 264 D CB 0.093 40.766 40.800 -0.213 0.000 1.060 264 D HN 0.080 nan 8.370 nan 0.000 0.508 265 R N -0.081 120.254 120.500 -0.275 0.000 4.010 265 R HA -0.177 4.163 4.340 -0.000 0.000 0.409 265 R C 0.306 176.487 176.300 -0.198 0.000 1.120 265 R CA 1.110 57.084 56.100 -0.210 0.000 1.244 265 R CB -3.398 26.822 30.300 -0.135 0.000 1.799 265 R HN 0.579 nan 8.270 nan 0.000 0.559 266 S N 0.660 116.226 115.700 -0.223 0.000 2.566 266 S HA 0.359 4.829 4.470 -0.000 0.000 0.280 266 S C 0.566 175.101 174.600 -0.107 0.000 1.343 266 S CA -0.641 57.470 58.200 -0.148 0.000 1.036 266 S CB 0.997 64.115 63.200 -0.136 0.000 0.866 266 S HN 0.182 nan 8.310 nan 0.000 0.526 267 L N 1.811 122.998 121.223 -0.060 0.000 2.334 267 L HA 0.558 4.898 4.340 -0.000 0.000 0.277 267 L C -0.415 176.511 176.870 0.095 0.000 1.075 267 L CA -0.216 54.624 54.840 0.000 0.000 0.804 267 L CB 1.603 43.617 42.059 -0.076 0.000 1.174 267 L HN 0.643 nan 8.230 nan 0.000 0.438 268 V N 3.148 123.185 119.914 0.204 0.000 2.483 268 V HA 0.416 4.536 4.120 -0.000 0.000 0.297 268 V C -2.389 173.854 176.094 0.248 0.000 1.027 268 V CA -1.784 60.637 62.300 0.201 0.000 0.855 268 V CB 1.683 33.622 31.823 0.192 0.000 0.995 268 V HN 0.581 nan 8.190 nan 0.000 0.424 269 P HA 0.307 nan 4.420 nan 0.000 0.271 269 P C -0.771 176.505 177.300 -0.040 0.000 1.226 269 P CA 0.131 63.281 63.100 0.083 0.000 0.765 269 P CB 0.514 32.266 31.700 0.086 0.000 0.835 270 L N 3.838 124.998 121.223 -0.104 0.000 2.317 270 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 270 L C 0.375 177.176 176.870 -0.116 0.000 1.024 270 L CA -0.817 53.999 54.840 -0.039 0.000 0.810 270 L CB 1.251 43.391 42.059 0.135 0.000 1.240 270 L HN 0.196 nan 8.230 nan 0.000 0.427 271 N N 3.082 121.729 118.700 -0.088 0.000 2.439 271 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 271 N C -0.521 174.857 175.510 -0.221 0.000 1.088 271 N CA -0.271 52.692 53.050 -0.146 0.000 0.940 271 N CB 0.809 39.237 38.487 -0.098 0.000 1.180 271 N HN 0.370 nan 8.380 nan 0.000 0.505 272 I N 1.570 121.889 120.570 -0.419 0.000 2.472 272 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 272 I C -0.145 175.642 176.117 -0.550 0.000 1.016 272 I CA -0.175 60.700 61.300 -0.708 0.000 1.348 272 I CB 0.766 38.077 38.000 -1.148 0.000 1.417 272 I HN 0.503 nan 8.210 nan 0.000 0.521 273 S N 7.501 122.902 115.700 -0.498 0.000 2.649 273 S HA 0.605 5.074 4.470 -0.000 0.000 0.274 273 S C -0.972 173.372 174.600 -0.427 0.000 1.176 273 S CA -0.811 57.175 58.200 -0.357 0.000 0.988 273 S CB 0.357 63.508 63.200 -0.082 0.000 1.071 273 S HN 0.484 nan 8.310 nan 0.000 0.478 274 I N 4.191 124.464 120.570 -0.496 0.000 2.336 274 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 274 I C 0.011 175.743 176.117 -0.641 0.000 0.991 274 I CA -0.591 60.319 61.300 -0.651 0.000 1.227 274 I CB 1.731 39.248 38.000 -0.805 0.000 1.366 274 I HN 0.649 nan 8.210 nan 0.000 0.466 275 M N 7.676 126.860 119.600 -0.694 0.000 2.101 275 M HA 0.473 4.953 4.480 -0.000 0.000 0.340 275 M C -1.426 174.451 176.300 -0.705 0.000 1.057 275 M CA -0.596 54.198 55.300 -0.844 0.000 0.984 275 M CB 0.949 33.005 32.600 -0.907 0.000 1.560 275 M HN 0.502 nan 8.290 nan 0.000 0.435 276 L N 6.052 126.854 121.223 -0.701 0.000 2.276 276 L HA 0.368 4.707 4.340 -0.000 0.000 0.286 276 L C 0.584 177.137 176.870 -0.529 0.000 1.061 276 L CA -0.667 53.792 54.840 -0.634 0.000 0.807 276 L CB 0.701 42.248 42.059 -0.852 0.000 1.177 276 L HN 0.909 nan 8.230 nan 0.000 0.429 277 N N 1.534 119.929 118.700 -0.508 0.000 1.276 277 N HA -0.420 4.320 4.740 -0.000 0.000 0.137 277 N C 1.197 176.239 175.510 -0.780 0.000 0.642 277 N CA 1.477 54.020 53.050 -0.844 0.000 0.986 277 N CB -0.997 36.820 38.487 -1.117 0.000 1.277 277 N HN 0.894 nan 8.380 nan 0.000 0.495 278 S N -1.801 113.390 115.700 -0.849 0.000 2.260 278 S HA -0.281 4.189 4.470 -0.000 0.000 0.243 278 S C -0.417 174.141 174.600 -0.070 0.000 1.065 278 S CA 1.901 59.888 58.200 -0.355 0.000 2.199 278 S CB -0.735 62.303 63.200 -0.269 0.000 1.307 278 S HN 0.650 nan 8.310 nan 0.000 0.497 279 R N 1.800 122.315 120.500 0.024 0.000 2.445 279 R HA 0.595 4.935 4.340 -0.000 0.000 0.308 279 R C -0.188 176.376 176.300 0.440 0.000 0.961 279 R CA 0.039 56.276 56.100 0.229 0.000 0.862 279 R CB 1.355 31.738 30.300 0.140 0.000 1.144 279 R HN 0.557 nan 8.270 nan 0.000 0.447 280 T N 1.612 116.395 114.554 0.383 0.000 2.912 280 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 280 T C 0.780 175.493 174.700 0.022 0.000 1.030 280 T CA -0.734 61.495 62.100 0.215 0.000 1.020 280 T CB 0.758 69.579 68.868 -0.078 0.000 1.056 280 T HN 0.659 nan 8.240 nan 0.000 0.480 281 I N 0.943 121.428 120.570 -0.141 0.000 3.994 281 I HA 0.565 4.734 4.170 -0.000 0.000 0.323 281 I C -0.064 175.940 176.117 -0.189 0.000 1.501 281 I CA -0.628 60.574 61.300 -0.163 0.000 1.112 281 I CB 0.421 38.300 38.000 -0.201 0.000 1.254 281 I HN 0.434 nan 8.210 nan 0.000 0.495 282 S N 0.368 115.957 115.700 -0.185 0.000 2.552 282 S HA 0.279 4.749 4.470 -0.000 0.000 0.272 282 S C 0.774 175.296 174.600 -0.131 0.000 1.150 282 S CA 0.180 58.290 58.200 -0.150 0.000 0.849 282 S CB 1.483 64.581 63.200 -0.171 0.000 1.113 282 S HN 0.345 nan 8.310 nan 0.000 0.458 283 S N 2.747 118.387 115.700 -0.099 0.000 2.500 283 S HA -0.070 4.400 4.470 -0.000 0.000 0.239 283 S C 1.150 175.696 174.600 -0.089 0.000 0.989 283 S CA 1.045 59.191 58.200 -0.091 0.000 0.951 283 S CB -0.528 62.632 63.200 -0.065 0.000 0.759 283 S HN 0.656 nan 8.310 nan 0.000 0.523 284 N N 1.219 119.870 118.700 -0.082 0.000 2.368 284 N HA 0.138 4.877 4.740 -0.000 0.000 0.176 284 N C 0.092 175.577 175.510 -0.043 0.000 1.021 284 N CA 0.264 53.284 53.050 -0.050 0.000 0.888 284 N CB -0.331 38.137 38.487 -0.032 0.000 0.995 284 N HN 0.275 nan 8.380 nan 0.000 0.437 285 V N 1.583 121.450 119.914 -0.078 0.000 2.540 285 V HA 0.110 4.230 4.120 -0.000 0.000 0.297 285 V C 1.156 177.173 176.094 -0.129 0.000 1.024 285 V CA 0.349 62.633 62.300 -0.028 0.000 1.105 285 V CB 0.973 32.773 31.823 -0.039 0.000 0.938 285 V HN 0.247 nan 8.190 nan 0.000 0.482 286 A N 4.065 126.880 122.820 -0.008 0.000 2.226 286 A HA 0.482 4.802 4.320 -0.000 0.000 0.207 286 A C 0.220 177.577 177.584 -0.378 0.000 1.293 286 A CA 0.254 52.147 52.037 -0.240 0.000 0.968 286 A CB 0.457 19.405 19.000 -0.087 0.000 1.044 286 A HN 0.690 nan 8.150 nan 0.000 0.493 287 Y N -1.999 118.539 120.300 0.396 0.000 2.625 287 Y HA 0.673 5.223 4.550 -0.000 0.000 0.338 287 Y C -0.172 176.052 175.900 0.541 0.000 1.123 287 Y CA -0.648 57.732 58.100 0.466 0.000 1.046 287 Y CB 1.862 40.439 38.460 0.194 0.000 1.299 287 Y HN 0.240 nan 8.280 nan 0.000 0.464 288 A N 1.716 124.806 122.820 0.450 0.000 2.517 288 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 288 A C -1.879 175.672 177.584 -0.055 0.000 1.050 288 A CA -0.495 51.680 52.037 0.230 0.000 0.694 288 A CB 0.936 20.055 19.000 0.199 0.000 1.277 288 A HN 0.620 nan 8.150 nan 0.000 0.400 289 I N 1.555 122.083 120.570 -0.069 0.000 2.478 289 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 289 I C -0.354 175.533 176.117 -0.383 0.000 1.042 289 I CA -0.329 60.798 61.300 -0.288 0.000 1.067 289 I CB 2.194 40.094 38.000 -0.165 0.000 1.233 289 I HN 0.801 nan 8.210 nan 0.000 0.431 290 Q N 6.727 126.198 119.800 -0.550 0.000 2.339 290 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 290 Q C -1.875 173.805 176.000 -0.532 0.000 1.027 290 Q CA -0.541 55.013 55.803 -0.415 0.000 0.759 290 Q CB 1.323 29.875 28.738 -0.310 0.000 1.244 290 Q HN 0.497 nan 8.270 nan 0.000 0.464 291 F N 2.105 121.928 119.950 -0.211 0.000 2.408 291 F HA 0.370 4.896 4.527 -0.000 0.000 0.344 291 F C 0.295 175.907 175.800 -0.313 0.000 1.112 291 F CA -0.515 57.261 58.000 -0.374 0.000 1.096 291 F CB 1.473 40.249 39.000 -0.374 0.000 1.129 291 F HN 0.533 nan 8.300 nan 0.000 0.486 292 E N 4.334 124.355 120.200 -0.298 0.000 2.316 292 E HA 0.172 4.522 4.350 -0.000 0.000 0.254 292 E C -1.534 174.939 176.600 -0.212 0.000 0.902 292 E CA -0.532 55.798 56.400 -0.117 0.000 0.801 292 E CB 0.922 30.593 29.700 -0.049 0.000 1.270 292 E HN 0.559 nan 8.360 nan 0.000 0.414 293 W N 3.002 124.310 121.300 0.013 0.000 2.381 293 W HA 0.408 5.068 4.660 -0.000 0.000 0.329 293 W C 0.224 176.746 176.519 0.006 0.000 1.157 293 W CA -0.749 56.593 57.345 -0.006 0.000 1.240 293 W CB 1.474 30.948 29.460 0.024 0.000 1.199 293 W HN 0.441 nan 8.180 nan 0.000 0.579 294 N N 2.834 121.644 118.700 0.184 0.000 2.533 294 N HA 0.163 4.903 4.740 -0.000 0.000 0.289 294 N C -1.663 173.858 175.510 0.017 0.000 1.103 294 N CA -0.520 52.582 53.050 0.086 0.000 0.877 294 N CB 2.174 40.675 38.487 0.023 0.000 1.419 294 N HN 0.191 nan 8.380 nan 0.000 0.517 295 L N 2.988 124.193 121.223 -0.030 0.000 2.350 295 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 295 L C -0.012 176.785 176.870 -0.122 0.000 1.099 295 L CA 0.185 54.918 54.840 -0.179 0.000 0.808 295 L CB 0.480 42.271 42.059 -0.445 0.000 1.149 295 L HN 0.665 nan 8.230 nan 0.000 0.442 296 N N 3.777 122.403 118.700 -0.123 0.000 3.111 296 N HA 0.478 5.218 4.740 -0.000 0.000 0.200 296 N C -1.563 173.905 175.510 -0.071 0.000 1.464 296 N CA -0.123 52.878 53.050 -0.082 0.000 0.758 296 N CB 0.540 38.993 38.487 -0.056 0.000 1.548 296 N HN 0.849 nan 8.380 nan 0.000 0.595 297 A N 0.928 123.700 122.820 -0.079 0.000 2.288 297 A HA 0.682 5.002 4.320 -0.000 0.000 0.328 297 A C 1.153 178.716 177.584 -0.034 0.000 1.123 297 A CA 0.064 52.069 52.037 -0.053 0.000 0.861 297 A CB 0.852 19.815 19.000 -0.062 0.000 1.272 297 A HN 0.549 nan 8.150 nan 0.000 0.490 298 K N -0.178 120.211 120.400 -0.018 0.000 2.148 298 K HA 0.084 4.403 4.320 -0.000 0.000 0.204 298 K C 0.546 177.141 176.600 -0.009 0.000 1.050 298 K CA 2.027 58.308 56.287 -0.010 0.000 0.942 298 K CB -0.713 31.786 32.500 -0.001 0.000 0.724 298 K HN 0.951 nan 8.250 nan 0.000 0.446 299 E N -1.195 119.001 120.200 -0.007 0.000 2.412 299 E HA 0.403 4.753 4.350 -0.000 0.000 0.279 299 E C -0.722 175.874 176.600 -0.007 0.000 0.984 299 E CA -0.494 55.904 56.400 -0.003 0.000 0.788 299 E CB 1.343 31.049 29.700 0.010 0.000 1.277 299 E HN 0.103 nan 8.360 nan 0.000 0.455 300 S N 0.854 116.551 115.700 -0.006 0.000 2.560 300 S HA 0.108 4.578 4.470 -0.000 0.000 0.284 300 S C -1.728 172.892 174.600 0.034 0.000 1.327 300 S CA -0.661 57.533 58.200 -0.010 0.000 1.055 300 S CB 0.510 63.712 63.200 0.004 0.000 0.868 300 S HN 0.488 nan 8.310 nan 0.000 0.506 301 P HA 0.086 nan 4.420 nan 0.000 0.217 301 P C 0.196 177.663 177.300 0.277 0.000 1.151 301 P CA 1.146 64.336 63.100 0.151 0.000 0.828 301 P CB 0.160 31.909 31.700 0.082 0.000 0.788 302 E N -1.373 118.945 120.200 0.197 0.000 2.299 302 E HA 0.329 4.679 4.350 -0.000 0.000 0.260 302 E C 0.499 177.146 176.600 0.079 0.000 0.944 302 E CA -0.200 56.316 56.400 0.194 0.000 0.815 302 E CB 1.455 31.280 29.700 0.208 0.000 1.252 302 E HN -0.060 nan 8.360 nan 0.000 0.418 303 S N -0.342 115.376 115.700 0.030 0.000 2.632 303 S HA 0.219 4.689 4.470 -0.000 0.000 0.237 303 S C 0.481 175.084 174.600 0.006 0.000 1.037 303 S CA -0.260 57.936 58.200 -0.007 0.000 1.009 303 S CB 0.398 63.561 63.200 -0.062 0.000 0.974 303 S HN 0.334 nan 8.310 nan 0.000 0.544 304 N N 0.283 119.000 118.700 0.028 0.000 2.853 304 N HA 0.515 5.255 4.740 -0.000 0.000 0.258 304 N C -1.722 173.813 175.510 0.041 0.000 1.444 304 N CA -0.837 52.228 53.050 0.026 0.000 0.837 304 N CB 1.196 39.693 38.487 0.017 0.000 1.489 304 N HN 0.050 nan 8.380 nan 0.000 0.529 305 I N 1.352 121.938 120.570 0.026 0.000 2.741 305 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 305 I C 0.440 176.580 176.117 0.038 0.000 1.192 305 I CA 0.531 61.843 61.300 0.020 0.000 1.426 305 I CB -0.236 37.767 38.000 0.005 0.000 1.367 305 I HN 0.481 nan 8.210 nan 0.000 0.563 306 A N 4.240 127.087 122.820 0.045 0.000 2.429 306 A HA 0.503 4.823 4.320 -0.000 0.000 0.289 306 A C -0.014 177.600 177.584 0.050 0.000 1.043 306 A CA -0.703 51.383 52.037 0.081 0.000 0.722 306 A CB 1.075 20.180 19.000 0.175 0.000 1.243 306 A HN 0.614 nan 8.150 nan 0.000 0.415 307 T N 3.249 117.821 114.554 0.031 0.000 2.666 307 T HA 0.126 4.476 4.350 -0.000 0.000 0.265 307 T C 0.238 174.948 174.700 0.016 0.000 1.009 307 T CA 0.399 62.496 62.100 -0.006 0.000 1.238 307 T CB -1.005 67.856 68.868 -0.011 0.000 0.969 307 T HN 0.743 nan 8.240 nan 0.000 0.515 308 L N 6.663 127.830 121.223 -0.093 0.000 2.410 308 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 308 L C 0.366 177.181 176.870 -0.093 0.000 1.152 308 L CA -0.102 54.639 54.840 -0.164 0.000 0.855 308 L CB 0.551 42.267 42.059 -0.571 0.000 1.129 308 L HN 0.913 nan 8.230 nan 0.000 0.463 309 T N 0.297 114.895 114.554 0.073 0.000 2.952 309 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 309 T C -0.332 174.416 174.700 0.080 0.000 1.064 309 T CA -0.443 61.658 62.100 0.002 0.000 1.008 309 T CB 1.649 70.514 68.868 -0.003 0.000 1.078 309 T HN 0.675 nan 8.240 nan 0.000 0.459 310 T N 0.047 114.569 114.554 -0.053 0.000 2.794 310 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 310 T C 0.432 175.168 174.700 0.060 0.000 0.987 310 T CA -0.590 61.521 62.100 0.018 0.000 0.993 310 T CB 1.276 70.042 68.868 -0.170 0.000 0.939 310 T HN 0.993 nan 8.240 nan 0.000 0.449 311 S N 4.220 119.992 115.700 0.118 0.000 2.561 311 S HA 0.155 4.624 4.470 -0.000 0.000 0.294 311 S C -2.242 172.372 174.600 0.022 0.000 1.294 311 S CA -0.765 57.490 58.200 0.092 0.000 1.055 311 S CB -0.654 62.651 63.200 0.175 0.000 0.819 311 S HN 0.655 nan 8.310 nan 0.000 0.503 312 P HA 0.122 nan 4.420 nan 0.000 0.261 312 P C -1.015 175.978 177.300 -0.512 0.000 1.183 312 P CA 0.209 63.082 63.100 -0.379 0.000 0.761 312 P CB -0.001 31.458 31.700 -0.402 0.000 0.785 313 F N 5.573 125.204 119.950 -0.532 0.000 2.449 313 F HA 0.519 5.046 4.527 -0.000 0.000 0.342 313 F C -1.102 174.528 175.800 -0.283 0.000 1.127 313 F CA -1.321 56.407 58.000 -0.452 0.000 0.975 313 F CB 0.467 39.399 39.000 -0.114 0.000 1.146 313 F HN 0.121 nan 8.300 nan 0.000 0.444 314 F N 7.371 126.959 119.950 -0.604 0.000 2.385 314 F HA 0.613 5.140 4.527 -0.000 0.000 0.336 314 F C -0.338 175.049 175.800 -0.688 0.000 1.100 314 F CA -0.841 56.855 58.000 -0.507 0.000 1.116 314 F CB 0.870 39.715 39.000 -0.259 0.000 1.166 314 F HN 0.455 nan 8.300 nan 0.000 0.511 315 F N -1.215 118.567 119.950 -0.280 0.000 2.754 315 F HA 0.878 5.404 4.527 -0.000 0.000 0.320 315 F C -1.100 174.637 175.800 -0.105 0.000 1.156 315 F CA -1.394 56.476 58.000 -0.217 0.000 0.950 315 F CB 1.602 40.523 39.000 -0.133 0.000 1.388 315 F HN 0.269 nan 8.300 nan 0.000 0.485 316 S N -0.024 115.763 115.700 0.145 0.000 2.543 316 S HA 0.631 5.101 4.470 -0.000 0.000 0.273 316 S C -2.063 172.618 174.600 0.136 0.000 1.152 316 S CA -0.747 57.437 58.200 -0.027 0.000 0.910 316 S CB 1.645 64.821 63.200 -0.041 0.000 1.105 316 S HN 0.932 nan 8.310 nan 0.000 0.465 317 Y N -0.421 119.982 120.300 0.171 0.000 2.553 317 Y HA 0.750 5.300 4.550 -0.000 0.000 0.347 317 Y C -0.827 175.214 175.900 0.234 0.000 1.019 317 Y CA -1.725 56.497 58.100 0.204 0.000 1.032 317 Y CB 0.213 38.705 38.460 0.053 0.000 1.284 317 Y HN 0.546 nan 8.280 nan 0.000 0.466 318 I N 4.635 125.566 120.570 0.603 0.000 2.598 318 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 318 I C 0.546 176.910 176.117 0.411 0.000 1.140 318 I CA -0.010 61.490 61.300 0.333 0.000 1.420 318 I CB 0.357 38.410 38.000 0.088 0.000 1.387 318 I HN 0.771 nan 8.210 nan 0.000 0.553 319 R N 4.310 124.967 120.500 0.261 0.000 2.691 319 R HA 0.568 4.908 4.340 -0.000 0.000 0.259 319 R C -0.464 175.891 176.300 0.092 0.000 1.048 319 R CA -0.907 55.331 56.100 0.230 0.000 1.086 319 R CB 1.047 31.448 30.300 0.168 0.000 1.166 319 R HN 0.387 nan 8.270 nan 0.000 0.526 320 E N -0.084 120.148 120.200 0.054 0.000 2.392 320 E HA 0.022 4.372 4.350 -0.000 0.000 0.259 320 E C -0.510 176.086 176.600 -0.006 0.000 1.108 320 E CA 0.163 56.584 56.400 0.035 0.000 0.916 320 E CB 1.028 30.743 29.700 0.024 0.000 0.989 320 E HN 0.651 nan 8.360 nan 0.000 0.432 321 D N 0.621 121.025 120.400 0.007 0.000 2.216 321 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 321 D C -0.505 175.779 176.300 -0.027 0.000 0.960 321 D CA 0.857 54.849 54.000 -0.013 0.000 0.861 321 D CB 0.207 41.007 40.800 0.001 0.000 0.985 321 D HN 0.480 nan 8.370 nan 0.000 0.493 322 D N 0.475 120.870 120.400 -0.008 0.000 3.335 322 D HA -0.124 4.516 4.640 -0.000 0.000 0.254 322 D C -0.942 175.363 176.300 0.008 0.000 1.055 322 D CA 0.117 54.116 54.000 -0.002 0.000 0.971 322 D CB -1.160 39.623 40.800 -0.028 0.000 0.990 322 D HN 0.021 nan 8.370 nan 0.000 0.423 323 N N 0.000 118.715 118.700 0.025 0.000 1.763 323 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 323 N CA 0.000 53.063 53.050 0.022 0.000 0.885 323 N CB 0.000 38.503 38.487 0.026 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667