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 3cad_1_A DATA FIRST_RESID 140 DATA SEQUENCE EKYWFcYGIK cYYFDMDRKT WSGcKQTcQI SSLSLLKIDN EDELKFLQNL DATA SEQUENCE APSDISWIGF SYDNKKKDWA WIDNGPSKLA LNTTKYNIRD GLcMSLSKTR DATA SEQUENCE LDNGDcGKSY IcIcGKRLDK FPH 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 140 E HA 0.000 nan 4.350 nan 0.000 0.291 140 E C 0.000 176.553 176.600 -0.079 0.000 1.382 140 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 140 E CB 0.000 29.715 29.700 0.025 0.000 0.812 141 K N -0.295 120.091 120.400 -0.024 0.000 2.313 141 K HA 0.553 4.896 4.320 0.037 0.000 0.235 141 K C -0.248 176.389 176.600 0.061 0.000 1.035 141 K CA -0.612 55.700 56.287 0.041 0.000 0.868 141 K CB 1.026 33.660 32.500 0.225 0.000 1.232 141 K HN 0.028 nan 8.250 nan 0.000 0.459 142 Y N 0.263 120.670 120.300 0.178 0.000 2.457 142 Y HA 0.099 4.670 4.550 0.035 0.000 0.263 142 Y C -0.073 176.001 175.900 0.290 0.000 1.164 142 Y CA -0.778 57.358 58.100 0.059 0.000 1.274 142 Y CB 0.627 39.077 38.460 -0.016 0.000 1.097 142 Y HN 0.532 nan 8.280 nan 0.000 0.523 143 W N -0.409 121.130 121.300 0.400 0.000 2.719 143 W HA 0.637 5.328 4.660 0.052 0.000 0.352 143 W C -2.311 174.579 176.519 0.618 0.000 1.085 143 W CA -1.844 55.808 57.345 0.511 0.000 1.187 143 W CB 0.786 30.538 29.460 0.486 0.000 1.417 143 W HN -0.202 nan 8.180 nan 0.000 0.557 144 F N 1.444 121.496 119.950 0.171 0.000 2.639 144 F HA 0.382 4.933 4.527 0.040 0.000 0.320 144 F C -0.703 175.206 175.800 0.182 0.000 1.128 144 F CA -1.015 56.929 58.000 -0.094 0.000 1.037 144 F CB 1.087 40.117 39.000 0.049 0.000 1.288 144 F HN 0.447 nan 8.300 nan 0.000 0.463 145 c N 3.384 121.901 118.600 -0.138 0.000 2.398 145 c HA 0.585 5.177 4.570 0.037 0.000 0.364 145 c C -0.768 173.420 174.090 0.165 0.000 1.219 145 c CA -0.653 55.744 56.329 0.114 0.000 2.312 145 c CB 0.662 43.181 42.510 0.014 0.000 2.428 145 c HN 0.633 nan 8.230 nan 0.000 0.564 146 Y N 0.675 121.095 120.300 0.200 0.000 2.462 146 Y HA 0.576 5.147 4.550 0.035 0.000 0.346 146 Y C 0.810 176.743 175.900 0.054 0.000 0.976 146 Y CA 0.761 58.936 58.100 0.125 0.000 1.044 146 Y CB 1.282 39.861 38.460 0.198 0.000 1.230 146 Y HN 1.019 nan 8.280 nan 0.000 0.455 147 G N 4.110 113.165 108.800 0.424 0.000 2.699 147 G HA2 -0.390 3.593 3.960 0.037 0.000 0.347 147 G HA3 -0.390 3.593 3.960 0.037 0.000 0.347 147 G C 0.564 175.534 174.900 0.117 0.000 1.225 147 G CA 1.785 47.054 45.100 0.281 0.000 0.973 147 G HN 0.985 nan 8.290 nan 0.000 0.551 148 I N -0.537 120.069 120.570 0.061 0.000 3.956 148 I HA 0.526 4.718 4.170 0.037 0.000 0.333 148 I C 0.826 176.923 176.117 -0.034 0.000 1.302 148 I CA -0.300 61.003 61.300 0.004 0.000 1.122 148 I CB -0.429 37.567 38.000 -0.007 0.000 1.013 148 I HN 0.294 nan 8.210 nan 0.000 0.405 149 K N 0.243 120.617 120.400 -0.044 0.000 2.118 149 K HA 0.675 5.017 4.320 0.037 0.000 0.254 149 K C -0.855 175.647 176.600 -0.164 0.000 0.961 149 K CA -0.532 55.654 56.287 -0.168 0.000 0.876 149 K CB 2.130 34.439 32.500 -0.318 0.000 1.077 149 K HN 0.141 nan 8.250 nan 0.000 0.440 150 c N 0.800 119.263 118.600 -0.228 0.000 2.564 150 c HA 0.643 5.236 4.570 0.037 0.000 0.381 150 c C -1.111 172.815 174.090 -0.273 0.000 1.297 150 c CA -0.812 55.496 56.329 -0.034 0.000 1.846 150 c CB 0.287 42.911 42.510 0.191 0.000 2.198 150 c HN 0.725 nan 8.230 nan 0.000 0.507 151 Y N -1.019 119.486 120.300 0.342 0.000 2.552 151 Y HA 0.527 5.102 4.550 0.041 0.000 0.337 151 Y C -0.815 175.366 175.900 0.468 0.000 1.094 151 Y CA -0.640 57.631 58.100 0.284 0.000 1.028 151 Y CB 1.350 39.963 38.460 0.255 0.000 1.321 151 Y HN 0.682 nan 8.280 nan 0.000 0.456 152 Y N 2.299 122.785 120.300 0.309 0.000 2.477 152 Y HA 0.743 5.318 4.550 0.042 0.000 0.347 152 Y C -2.158 173.837 175.900 0.159 0.000 0.981 152 Y CA -2.089 56.233 58.100 0.370 0.000 1.033 152 Y CB 1.241 39.846 38.460 0.241 0.000 1.245 152 Y HN 0.467 nan 8.280 nan 0.000 0.455 153 F N 4.349 123.899 119.950 -0.666 0.000 2.434 153 F HA 0.256 4.804 4.527 0.036 0.000 0.355 153 F C -0.396 175.033 175.800 -0.618 0.000 1.115 153 F CA -1.225 56.527 58.000 -0.415 0.000 1.010 153 F CB 1.056 39.856 39.000 -0.333 0.000 1.234 153 F HN 0.422 nan 8.300 nan 0.000 0.439 154 D N 4.157 124.487 120.400 -0.116 0.000 2.352 154 D HA 0.115 4.777 4.640 0.037 0.000 0.245 154 D C 1.164 177.427 176.300 -0.062 0.000 1.224 154 D CA -0.080 53.938 54.000 0.030 0.000 0.879 154 D CB 0.809 41.737 40.800 0.214 0.000 1.057 154 D HN 0.338 nan 8.370 nan 0.000 0.491 155 M N 1.364 120.838 119.600 -0.209 0.000 2.446 155 M HA -0.096 4.406 4.480 0.037 0.000 0.263 155 M C 0.309 176.576 176.300 -0.054 0.000 1.066 155 M CA 0.730 55.905 55.300 -0.208 0.000 1.087 155 M CB -0.424 31.947 32.600 -0.381 0.000 1.406 155 M HN 0.346 nan 8.290 nan 0.000 0.459 156 D N 2.390 122.797 120.400 0.011 0.000 2.482 156 D HA 0.050 4.712 4.640 0.037 0.000 0.244 156 D C 0.168 176.500 176.300 0.053 0.000 1.242 156 D CA 0.173 54.199 54.000 0.043 0.000 1.097 156 D CB -0.028 40.815 40.800 0.071 0.000 1.109 156 D HN 0.236 nan 8.370 nan 0.000 0.510 157 R N 1.787 122.312 120.500 0.041 0.000 2.678 157 R HA 0.065 4.427 4.340 0.037 0.000 0.264 157 R C 0.593 176.935 176.300 0.070 0.000 0.995 157 R CA 0.642 56.771 56.100 0.049 0.000 1.098 157 R CB 0.726 31.037 30.300 0.018 0.000 0.949 157 R HN 0.223 nan 8.270 nan 0.000 0.422 158 K N -0.261 120.210 120.400 0.119 0.000 2.578 158 K HA 0.197 4.540 4.320 0.037 0.000 0.287 158 K C -0.611 176.175 176.600 0.310 0.000 1.010 158 K CA -0.728 55.659 56.287 0.166 0.000 0.889 158 K CB 1.946 34.533 32.500 0.145 0.000 1.514 158 K HN 0.678 nan 8.250 nan 0.000 0.424 159 T N -2.224 112.478 114.554 0.247 0.000 2.701 159 T HA 0.011 4.383 4.350 0.037 0.000 0.303 159 T C 0.949 175.712 174.700 0.105 0.000 1.030 159 T CA -0.259 62.021 62.100 0.299 0.000 1.010 159 T CB 0.453 69.396 68.868 0.124 0.000 1.007 159 T HN 0.754 nan 8.240 nan 0.000 0.532 160 W N 0.895 121.737 121.300 -0.764 0.000 2.348 160 W HA -0.172 4.512 4.660 0.040 0.000 0.324 160 W C 2.745 179.012 176.519 -0.420 0.000 1.209 160 W CA 2.196 58.850 57.345 -1.151 0.000 1.275 160 W CB -0.718 27.796 29.460 -1.576 0.000 1.175 160 W HN 0.816 nan 8.180 nan 0.000 0.461 161 S N 0.467 116.353 115.700 0.311 0.000 2.408 161 S HA -0.344 4.149 4.470 0.037 0.000 0.241 161 S C 1.861 176.466 174.600 0.008 0.000 1.080 161 S CA 1.716 60.048 58.200 0.219 0.000 1.109 161 S CB -1.692 61.578 63.200 0.115 0.000 0.966 161 S HN 0.588 nan 8.310 nan 0.000 0.449 162 G N 0.537 109.336 108.800 -0.002 0.000 2.453 162 G HA2 -0.246 3.736 3.960 0.037 0.000 0.215 162 G HA3 -0.246 3.736 3.960 0.037 0.000 0.215 162 G C 1.643 176.523 174.900 -0.033 0.000 1.201 162 G CA 1.078 46.182 45.100 0.006 0.000 0.784 162 G HN 0.592 nan 8.290 nan 0.000 0.545 163 c N 0.210 118.773 118.600 -0.062 0.000 2.391 163 c HA -0.059 4.533 4.570 0.037 0.000 0.276 163 c C 2.803 176.782 174.090 -0.184 0.000 1.217 163 c CA 1.447 57.725 56.329 -0.084 0.000 1.766 163 c CB -0.628 41.826 42.510 -0.093 0.000 2.046 163 c HN 0.581 nan 8.230 nan 0.000 0.475 164 K N -0.141 120.046 120.400 -0.355 0.000 1.985 164 K HA -0.180 4.163 4.320 0.037 0.000 0.210 164 K C 2.192 178.711 176.600 -0.134 0.000 1.047 164 K CA 1.474 57.566 56.287 -0.325 0.000 0.932 164 K CB -0.283 31.926 32.500 -0.485 0.000 0.716 164 K HN 0.368 nan 8.250 nan 0.000 0.439 165 Q N 0.195 119.945 119.800 -0.083 0.000 2.181 165 Q HA -0.113 4.249 4.340 0.037 0.000 0.205 165 Q C 2.002 177.985 176.000 -0.027 0.000 0.980 165 Q CA 1.738 57.521 55.803 -0.033 0.000 0.862 165 Q CB -0.622 28.109 28.738 -0.011 0.000 0.905 165 Q HN 0.413 nan 8.270 nan 0.000 0.429 166 T N -0.058 114.479 114.554 -0.028 0.000 2.915 166 T HA -0.103 4.270 4.350 0.037 0.000 0.269 166 T C 1.968 176.657 174.700 -0.018 0.000 1.071 166 T CA 1.069 63.161 62.100 -0.013 0.000 1.132 166 T CB -0.170 68.704 68.868 0.010 0.000 0.878 166 T HN 0.331 nan 8.240 nan 0.000 0.479 167 c N 0.749 119.330 118.600 -0.031 0.000 2.519 167 c HA 0.102 4.695 4.570 0.037 0.000 0.281 167 c C 2.845 176.914 174.090 -0.034 0.000 1.331 167 c CA -0.131 56.182 56.329 -0.025 0.000 1.725 167 c CB -0.759 41.736 42.510 -0.026 0.000 2.079 167 c HN 0.486 nan 8.230 nan 0.000 0.496 168 Q N 1.028 120.808 119.800 -0.033 0.000 2.112 168 Q HA -0.164 4.198 4.340 0.037 0.000 0.206 168 Q C 2.105 178.089 176.000 -0.028 0.000 0.987 168 Q CA 1.610 57.398 55.803 -0.026 0.000 0.858 168 Q CB -0.379 28.348 28.738 -0.019 0.000 0.905 168 Q HN 0.682 nan 8.270 nan 0.000 0.420 169 I N 0.562 121.115 120.570 -0.028 0.000 2.145 169 I HA -0.289 3.904 4.170 0.037 0.000 0.244 169 I C 1.582 177.676 176.117 -0.040 0.000 1.075 169 I CA 1.773 63.056 61.300 -0.028 0.000 1.332 169 I CB -0.312 37.673 38.000 -0.025 0.000 1.033 169 I HN 0.158 nan 8.210 nan 0.000 0.410 170 S N -1.123 114.545 115.700 -0.054 0.000 2.581 170 S HA 0.338 4.830 4.470 0.037 0.000 0.245 170 S C 0.637 175.194 174.600 -0.072 0.000 1.115 170 S CA 0.041 58.198 58.200 -0.072 0.000 1.093 170 S CB 0.757 63.894 63.200 -0.104 0.000 0.853 170 S HN 0.372 nan 8.310 nan 0.000 0.479 171 S N -0.098 115.570 115.700 -0.052 0.000 2.929 171 S HA -0.159 4.333 4.470 0.037 0.000 0.271 171 S C 0.488 175.061 174.600 -0.045 0.000 1.295 171 S CA 1.327 59.498 58.200 -0.047 0.000 1.277 171 S CB -1.977 61.190 63.200 -0.055 0.000 1.557 171 S HN 0.713 nan 8.310 nan 0.000 0.666 172 L N 1.279 122.474 121.223 -0.047 0.000 2.682 172 L HA 0.668 5.031 4.340 0.037 0.000 0.209 172 L C 0.768 177.623 176.870 -0.025 0.000 1.195 172 L CA -0.057 54.762 54.840 -0.035 0.000 0.869 172 L CB 0.392 42.439 42.059 -0.019 0.000 1.599 172 L HN 0.455 nan 8.230 nan 0.000 0.518 173 S N -0.205 115.485 115.700 -0.017 0.000 2.584 173 S HA 0.259 4.752 4.470 0.037 0.000 0.280 173 S C -1.021 173.580 174.600 0.001 0.000 1.162 173 S CA -0.819 57.376 58.200 -0.008 0.000 0.951 173 S CB 1.012 64.213 63.200 0.002 0.000 1.108 173 S HN 0.400 nan 8.310 nan 0.000 0.464 174 L N 3.475 124.687 121.223 -0.018 0.000 2.780 174 L HA 0.123 4.486 4.340 0.037 0.000 0.275 174 L C 0.311 177.240 176.870 0.098 0.000 1.153 174 L CA 0.034 54.865 54.840 -0.015 0.000 0.993 174 L CB -0.657 41.297 42.059 -0.176 0.000 1.319 174 L HN 0.827 nan 8.230 nan 0.000 0.479 175 L N 5.416 126.693 121.223 0.091 0.000 2.822 175 L HA -0.126 4.236 4.340 0.037 0.000 0.288 175 L C 0.245 177.184 176.870 0.115 0.000 1.182 175 L CA 0.960 55.861 54.840 0.101 0.000 0.936 175 L CB -0.237 41.901 42.059 0.132 0.000 1.269 175 L HN 0.543 nan 8.230 nan 0.000 0.476 176 K N 7.337 127.715 120.400 -0.036 0.000 2.248 176 K HA 0.324 4.666 4.320 0.037 0.000 0.281 176 K C -0.682 175.604 176.600 -0.523 0.000 1.054 176 K CA -0.437 55.642 56.287 -0.347 0.000 0.903 176 K CB 0.468 32.832 32.500 -0.227 0.000 1.077 176 K HN 0.655 nan 8.250 nan 0.000 0.474 177 I N 4.162 124.193 120.570 -0.899 0.000 2.353 177 I HA 0.102 4.295 4.170 0.037 0.000 0.293 177 I C 0.523 176.340 176.117 -0.500 0.000 0.992 177 I CA -0.460 60.544 61.300 -0.493 0.000 1.268 177 I CB 1.264 39.060 38.000 -0.339 0.000 1.387 177 I HN 0.483 nan 8.210 nan 0.000 0.478 178 D N 4.305 124.529 120.400 -0.294 0.000 2.348 178 D HA -0.002 4.660 4.640 0.037 0.000 0.211 178 D C 0.551 176.757 176.300 -0.157 0.000 0.998 178 D CA 0.682 54.539 54.000 -0.237 0.000 0.873 178 D CB 0.257 40.949 40.800 -0.179 0.000 0.925 178 D HN 0.773 nan 8.370 nan 0.000 0.524 179 N N -1.354 117.268 118.700 -0.129 0.000 3.186 179 N HA -0.025 4.737 4.740 0.037 0.000 0.282 179 N C 0.466 175.950 175.510 -0.042 0.000 1.349 179 N CA -0.249 52.758 53.050 -0.072 0.000 1.202 179 N CB 0.858 39.306 38.487 -0.065 0.000 2.987 179 N HN -0.272 nan 8.380 nan 0.000 1.046 180 E N -0.372 119.810 120.200 -0.030 0.000 2.629 180 E HA 0.182 4.555 4.350 0.037 0.000 0.197 180 E C 0.060 176.675 176.600 0.025 0.000 0.955 180 E CA 0.489 56.892 56.400 0.006 0.000 1.191 180 E CB -0.494 29.219 29.700 0.021 0.000 1.175 180 E HN 0.508 nan 8.360 nan 0.000 0.501 181 D N 1.399 121.803 120.400 0.006 0.000 2.426 181 D HA -0.195 4.467 4.640 0.037 0.000 0.218 181 D C 1.350 177.544 176.300 -0.178 0.000 0.978 181 D CA 1.424 55.402 54.000 -0.037 0.000 0.983 181 D CB 0.138 40.884 40.800 -0.089 0.000 0.862 181 D HN 0.354 nan 8.370 nan 0.000 0.498 182 E N -1.515 118.628 120.200 -0.096 0.000 3.155 182 E HA -0.012 4.361 4.350 0.037 0.000 0.208 182 E C 1.527 178.114 176.600 -0.021 0.000 1.060 182 E CA -0.461 55.857 56.400 -0.136 0.000 1.522 182 E CB -0.481 29.132 29.700 -0.145 0.000 1.433 182 E HN -0.000 nan 8.360 nan 0.000 0.709 183 L N 2.371 123.589 121.223 -0.007 0.000 2.021 183 L HA -0.146 4.217 4.340 0.037 0.000 0.215 183 L C 1.917 178.822 176.870 0.058 0.000 1.074 183 L CA 2.053 56.908 54.840 0.025 0.000 0.760 183 L CB -0.608 41.467 42.059 0.026 0.000 0.889 183 L HN 0.132 nan 8.230 nan 0.000 0.433 184 K N -1.840 118.623 120.400 0.105 0.000 1.980 184 K HA -0.129 4.214 4.320 0.037 0.000 0.208 184 K C 1.979 178.664 176.600 0.142 0.000 1.043 184 K CA 1.643 58.004 56.287 0.123 0.000 0.938 184 K CB -0.310 32.319 32.500 0.214 0.000 0.724 184 K HN 0.176 nan 8.250 nan 0.000 0.438 185 F N 0.900 120.876 119.950 0.044 0.000 2.615 185 F HA -0.039 4.511 4.527 0.038 0.000 0.297 185 F C 1.896 177.719 175.800 0.039 0.000 1.124 185 F CA 0.203 58.252 58.000 0.081 0.000 1.451 185 F CB 0.016 39.153 39.000 0.229 0.000 1.103 185 F HN 0.018 nan 8.300 nan 0.000 0.569 186 L N 0.746 122.067 121.223 0.163 0.000 1.955 186 L HA -0.258 4.104 4.340 0.037 0.000 0.213 186 L C 2.551 179.439 176.870 0.030 0.000 1.072 186 L CA 2.315 57.174 54.840 0.031 0.000 0.755 186 L CB -1.461 40.582 42.059 -0.026 0.000 0.888 186 L HN 0.319 nan 8.230 nan 0.000 0.432 187 Q N -1.061 118.751 119.800 0.019 0.000 2.224 187 Q HA -0.228 4.134 4.340 0.037 0.000 0.203 187 Q C 1.780 177.755 176.000 -0.043 0.000 0.970 187 Q CA 1.318 57.117 55.803 -0.007 0.000 0.865 187 Q CB -0.777 27.954 28.738 -0.011 0.000 0.922 187 Q HN 0.495 nan 8.270 nan 0.000 0.445 188 N N 2.706 121.373 118.700 -0.054 0.000 2.103 188 N HA -0.242 4.520 4.740 0.037 0.000 0.200 188 N C 1.601 177.044 175.510 -0.113 0.000 1.016 188 N CA 2.651 55.622 53.050 -0.131 0.000 0.890 188 N CB -0.335 38.004 38.487 -0.247 0.000 1.075 188 N HN 0.601 nan 8.380 nan 0.000 0.506 189 L N -3.222 117.941 121.223 -0.100 0.000 2.766 189 L HA 0.663 5.026 4.340 0.037 0.000 0.242 189 L C 0.930 177.691 176.870 -0.182 0.000 1.136 189 L CA -0.363 54.385 54.840 -0.153 0.000 0.933 189 L CB -0.086 41.850 42.059 -0.204 0.000 1.241 189 L HN 0.107 nan 8.230 nan 0.000 0.522 190 A N 1.867 124.617 122.820 -0.115 0.000 2.582 190 A HA 0.314 4.656 4.320 0.037 0.000 0.248 190 A C -1.924 175.575 177.584 -0.142 0.000 1.127 190 A CA 0.016 51.997 52.037 -0.093 0.000 0.822 190 A CB -0.889 18.115 19.000 0.007 0.000 1.069 190 A HN 0.361 nan 8.150 nan 0.000 0.522 191 P HA 0.325 nan 4.420 nan 0.000 0.283 191 P C 0.639 177.889 177.300 -0.084 0.000 1.278 191 P CA -0.213 62.818 63.100 -0.115 0.000 0.834 191 P CB 1.519 33.145 31.700 -0.124 0.000 1.150 192 S N -0.820 114.835 115.700 -0.075 0.000 2.368 192 S HA -0.083 4.410 4.470 0.037 0.000 0.224 192 S C 0.787 175.335 174.600 -0.087 0.000 1.029 192 S CA 0.542 58.698 58.200 -0.073 0.000 0.988 192 S CB -0.893 62.272 63.200 -0.059 0.000 0.838 192 S HN 0.524 nan 8.310 nan 0.000 0.462 193 D N 1.048 121.404 120.400 -0.074 0.000 2.629 193 D HA -0.031 4.631 4.640 0.037 0.000 0.228 193 D C 0.363 176.580 176.300 -0.137 0.000 1.127 193 D CA 0.502 54.455 54.000 -0.079 0.000 0.855 193 D CB 0.332 41.109 40.800 -0.039 0.000 1.180 193 D HN 0.248 nan 8.370 nan 0.000 0.484 194 I N 1.243 121.648 120.570 -0.274 0.000 3.394 194 I HA 0.122 4.314 4.170 0.037 0.000 0.264 194 I C 0.886 176.793 176.117 -0.349 0.000 1.184 194 I CA 0.108 61.126 61.300 -0.469 0.000 0.890 194 I CB 0.615 37.963 38.000 -1.087 0.000 1.619 194 I HN 0.396 nan 8.210 nan 0.000 0.820 195 S N -1.846 113.627 115.700 -0.379 0.000 2.655 195 S HA 0.368 4.861 4.470 0.037 0.000 0.266 195 S C -1.905 172.673 174.600 -0.036 0.000 1.149 195 S CA -0.989 57.108 58.200 -0.171 0.000 0.818 195 S CB 0.559 63.752 63.200 -0.013 0.000 1.130 195 S HN 0.518 nan 8.310 nan 0.000 0.476 196 W N 1.629 123.001 121.300 0.121 0.000 2.429 196 W HA 0.731 5.413 4.660 0.036 0.000 0.314 196 W C -0.246 176.294 176.519 0.035 0.000 1.062 196 W CA -0.689 56.722 57.345 0.110 0.000 1.211 196 W CB 1.228 30.690 29.460 0.003 0.000 1.305 196 W HN 0.710 nan 8.180 nan 0.000 0.476 197 I N 0.356 121.201 120.570 0.458 0.000 2.730 197 I HA 0.751 4.944 4.170 0.037 0.000 0.298 197 I C 0.396 176.818 176.117 0.509 0.000 1.089 197 I CA -1.151 60.380 61.300 0.385 0.000 1.041 197 I CB 2.081 40.347 38.000 0.444 0.000 1.235 197 I HN 0.506 nan 8.210 nan 0.000 0.423 198 G N 4.541 113.638 108.800 0.494 0.000 3.008 198 G HA2 0.382 4.365 3.960 0.037 0.000 0.272 198 G HA3 0.382 4.365 3.960 0.037 0.000 0.272 198 G C -1.088 174.301 174.900 0.816 0.000 0.764 198 G CA 0.093 45.558 45.100 0.609 0.000 2.029 198 G HN 0.422 nan 8.290 nan 0.000 0.587 199 F N 1.775 121.985 119.950 0.434 0.000 2.561 199 F HA 0.679 5.228 4.527 0.037 0.000 0.313 199 F C 0.158 176.021 175.800 0.105 0.000 1.126 199 F CA -1.296 56.679 58.000 -0.042 0.000 0.918 199 F CB 2.265 40.939 39.000 -0.544 0.000 1.199 199 F HN 0.423 nan 8.300 nan 0.000 0.444 200 S N 3.583 119.085 115.700 -0.330 0.000 2.800 200 S HA 0.465 4.958 4.470 0.037 0.000 0.293 200 S C -1.829 172.345 174.600 -0.711 0.000 1.209 200 S CA -0.776 57.159 58.200 -0.441 0.000 0.884 200 S CB 1.379 64.031 63.200 -0.914 0.000 1.244 200 S HN 0.579 nan 8.310 nan 0.000 0.540 201 Y N 2.366 121.974 120.300 -1.154 0.000 2.404 201 Y HA 0.445 5.018 4.550 0.038 0.000 0.344 201 Y C -0.304 175.172 175.900 -0.706 0.000 0.970 201 Y CA -0.399 56.950 58.100 -1.252 0.000 1.180 201 Y CB 0.627 38.243 38.460 -1.407 0.000 1.138 201 Y HN 0.768 nan 8.280 nan 0.000 0.510 202 D N 5.227 125.096 120.400 -0.885 0.000 2.249 202 D HA -0.018 4.645 4.640 0.037 0.000 0.246 202 D C 0.484 176.321 176.300 -0.773 0.000 1.114 202 D CA -0.240 53.401 54.000 -0.599 0.000 0.854 202 D CB 0.983 41.541 40.800 -0.404 0.000 1.132 202 D HN 0.836 nan 8.370 nan 0.000 0.461 203 N N 4.956 123.412 118.700 -0.407 0.000 2.106 203 N HA -0.222 4.541 4.740 0.037 0.000 0.188 203 N C 1.398 176.780 175.510 -0.213 0.000 1.029 203 N CA 1.027 53.929 53.050 -0.247 0.000 0.848 203 N CB -0.334 38.126 38.487 -0.045 0.000 1.007 203 N HN 0.351 nan 8.380 nan 0.000 0.423 204 K N 0.764 121.061 120.400 -0.173 0.000 2.103 204 K HA -0.014 4.329 4.320 0.037 0.000 0.207 204 K C 1.804 178.328 176.600 -0.127 0.000 1.048 204 K CA 1.327 57.544 56.287 -0.118 0.000 0.930 204 K CB 0.100 32.542 32.500 -0.097 0.000 0.716 204 K HN 0.232 nan 8.250 nan 0.000 0.444 205 K N 0.025 120.314 120.400 -0.185 0.000 2.296 205 K HA -0.011 4.332 4.320 0.037 0.000 0.200 205 K C 0.249 176.702 176.600 -0.243 0.000 1.048 205 K CA 0.602 56.774 56.287 -0.191 0.000 0.966 205 K CB 0.186 32.562 32.500 -0.208 0.000 0.754 205 K HN 0.003 nan 8.250 nan 0.000 0.466 206 K N 1.151 121.350 120.400 -0.336 0.000 3.020 206 K HA -0.223 4.119 4.320 0.037 0.000 0.266 206 K C -0.632 175.684 176.600 -0.474 0.000 1.067 206 K CA 1.092 57.183 56.287 -0.326 0.000 0.780 206 K CB -0.908 31.547 32.500 -0.075 0.000 1.220 206 K HN 0.324 nan 8.250 nan 0.000 0.483 207 D N -2.637 117.297 120.400 -0.777 0.000 2.752 207 D HA 0.550 5.213 4.640 0.037 0.000 0.313 207 D C -0.856 174.947 176.300 -0.828 0.000 1.225 207 D CA -0.697 52.949 54.000 -0.589 0.000 0.976 207 D CB 0.647 41.352 40.800 -0.158 0.000 1.443 207 D HN 0.041 nan 8.370 nan 0.000 0.515 208 W N 0.591 121.636 121.300 -0.424 0.000 2.213 208 W HA 0.718 5.400 4.660 0.036 0.000 0.356 208 W C -0.090 176.050 176.519 -0.632 0.000 1.273 208 W CA -0.101 56.852 57.345 -0.653 0.000 1.391 208 W CB 0.982 29.996 29.460 -0.743 0.000 1.187 208 W HN 0.380 nan 8.180 nan 0.000 0.649 209 A N 0.493 122.870 122.820 -0.738 0.000 2.590 209 A HA 0.494 4.836 4.320 0.037 0.000 0.294 209 A C -2.260 175.370 177.584 0.078 0.000 1.046 209 A CA -1.190 50.773 52.037 -0.124 0.000 0.684 209 A CB -0.057 18.888 19.000 -0.091 0.000 1.279 209 A HN 0.611 nan 8.150 nan 0.000 0.415 210 W N 1.828 123.469 121.300 0.568 0.000 2.315 210 W HA 0.430 5.113 4.660 0.039 0.000 0.316 210 W C 1.435 178.113 176.519 0.265 0.000 1.211 210 W CA -0.275 57.338 57.345 0.447 0.000 1.201 210 W CB 0.656 30.276 29.460 0.267 0.000 1.184 210 W HN 0.661 nan 8.180 nan 0.000 0.544 211 I N -0.332 120.547 120.570 0.514 0.000 2.730 211 I HA -0.321 3.871 4.170 0.037 0.000 0.266 211 I C 1.589 177.850 176.117 0.241 0.000 1.228 211 I CA 1.549 63.044 61.300 0.326 0.000 1.445 211 I CB -0.759 37.408 38.000 0.279 0.000 1.102 211 I HN 0.561 nan 8.210 nan 0.000 0.464 212 D N 1.291 121.870 120.400 0.298 0.000 2.346 212 D HA -0.142 4.521 4.640 0.037 0.000 0.206 212 D C 0.215 176.620 176.300 0.174 0.000 1.001 212 D CA 0.608 54.726 54.000 0.197 0.000 0.871 212 D CB -0.029 40.857 40.800 0.143 0.000 0.943 212 D HN 0.463 nan 8.370 nan 0.000 0.518 213 N N 0.028 118.861 118.700 0.221 0.000 2.735 213 N HA -0.138 4.624 4.740 0.037 0.000 0.248 213 N C -0.163 175.449 175.510 0.171 0.000 1.083 213 N CA 1.195 54.350 53.050 0.176 0.000 0.703 213 N CB -1.800 36.746 38.487 0.098 0.000 1.005 213 N HN 0.344 nan 8.380 nan 0.000 0.550 214 G N -0.886 108.047 108.800 0.220 0.000 2.617 214 G HA2 0.668 4.651 3.960 0.037 0.000 0.306 214 G HA3 0.668 4.651 3.960 0.037 0.000 0.306 214 G C -2.673 172.349 174.900 0.204 0.000 1.360 214 G CA -1.209 43.987 45.100 0.159 0.000 0.983 214 G HN -0.069 nan 8.290 nan 0.000 0.496 215 P HA 0.216 nan 4.420 nan 0.000 0.269 215 P C -0.040 177.308 177.300 0.080 0.000 1.211 215 P CA 0.028 63.233 63.100 0.175 0.000 0.781 215 P CB 0.773 32.545 31.700 0.121 0.000 0.877 216 S N -0.054 115.682 115.700 0.061 0.000 2.570 216 S HA 0.412 4.905 4.470 0.037 0.000 0.286 216 S C 0.651 175.254 174.600 0.005 0.000 1.099 216 S CA -0.804 57.360 58.200 -0.061 0.000 0.913 216 S CB 1.973 65.013 63.200 -0.267 0.000 1.085 216 S HN 0.365 nan 8.310 nan 0.000 0.480 217 K N 0.993 121.381 120.400 -0.021 0.000 2.209 217 K HA 0.013 4.356 4.320 0.037 0.000 0.204 217 K C 0.440 177.052 176.600 0.019 0.000 1.048 217 K CA 0.676 56.964 56.287 0.003 0.000 0.940 217 K CB -0.872 31.619 32.500 -0.014 0.000 0.729 217 K HN 0.501 nan 8.250 nan 0.000 0.451 218 L N 2.180 123.412 121.223 0.014 0.000 2.706 218 L HA -0.048 4.314 4.340 0.037 0.000 0.282 218 L C -0.171 176.733 176.870 0.056 0.000 1.219 218 L CA 0.692 55.551 54.840 0.031 0.000 0.935 218 L CB -0.377 41.703 42.059 0.035 0.000 1.204 218 L HN 0.419 nan 8.230 nan 0.000 0.491 219 A N 6.250 129.095 122.820 0.042 0.000 2.567 219 A HA 0.170 4.513 4.320 0.037 0.000 0.263 219 A C -0.391 177.227 177.584 0.056 0.000 1.030 219 A CA 0.064 52.125 52.037 0.040 0.000 0.833 219 A CB -1.046 17.971 19.000 0.027 0.000 0.924 219 A HN 0.593 nan 8.150 nan 0.000 0.518 220 L N 2.011 123.272 121.223 0.063 0.000 2.262 220 L HA 0.536 4.899 4.340 0.037 0.000 0.288 220 L C -0.047 176.840 176.870 0.028 0.000 1.035 220 L CA -0.373 54.514 54.840 0.080 0.000 0.820 220 L CB 0.612 42.742 42.059 0.119 0.000 1.204 220 L HN 0.440 nan 8.230 nan 0.000 0.424 221 N N -0.233 118.452 118.700 -0.025 0.000 2.238 221 N HA -0.016 4.746 4.740 0.037 0.000 0.235 221 N C 1.340 176.643 175.510 -0.344 0.000 1.209 221 N CA 0.358 53.320 53.050 -0.146 0.000 0.879 221 N CB 0.486 38.873 38.487 -0.166 0.000 1.136 221 N HN 0.752 nan 8.380 nan 0.000 0.517 222 T N -0.664 113.770 114.554 -0.199 0.000 3.045 222 T HA -0.202 4.170 4.350 0.037 0.000 0.269 222 T C 0.970 175.497 174.700 -0.289 0.000 1.189 222 T CA 1.956 63.943 62.100 -0.188 0.000 1.090 222 T CB -0.568 68.343 68.868 0.071 0.000 0.792 222 T HN 0.400 nan 8.240 nan 0.000 0.607 223 T N -1.876 112.464 114.554 -0.357 0.000 3.023 223 T HA 0.268 4.641 4.350 0.037 0.000 0.253 223 T C 1.480 176.014 174.700 -0.277 0.000 1.038 223 T CA 0.159 62.152 62.100 -0.177 0.000 0.962 223 T CB 0.035 68.850 68.868 -0.089 0.000 1.018 223 T HN 0.422 nan 8.240 nan 0.000 0.521 224 K N 0.808 120.846 120.400 -0.603 0.000 2.504 224 K HA 0.011 4.353 4.320 0.037 0.000 0.195 224 K C -0.747 175.675 176.600 -0.298 0.000 1.036 224 K CA 0.514 56.498 56.287 -0.505 0.000 0.984 224 K CB -0.121 32.038 32.500 -0.569 0.000 0.788 224 K HN 0.385 nan 8.250 nan 0.000 0.488 225 Y N 0.910 121.197 120.300 -0.022 0.000 2.377 225 Y HA 0.329 4.902 4.550 0.038 0.000 0.339 225 Y C -0.686 175.285 175.900 0.118 0.000 1.011 225 Y CA -2.181 55.930 58.100 0.018 0.000 1.093 225 Y CB 0.946 39.352 38.460 -0.090 0.000 1.201 225 Y HN 0.030 nan 8.280 nan 0.000 0.455 226 N N 1.463 120.324 118.700 0.267 0.000 2.362 226 N HA 0.309 5.072 4.740 0.037 0.000 0.298 226 N C 0.417 176.012 175.510 0.142 0.000 1.048 226 N CA -0.893 52.257 53.050 0.167 0.000 0.858 226 N CB 1.138 39.678 38.487 0.089 0.000 1.218 226 N HN 0.559 nan 8.380 nan 0.000 0.488 227 I N -2.200 118.392 120.570 0.036 0.000 2.462 227 I HA -0.244 3.949 4.170 0.037 0.000 0.259 227 I C 2.026 178.111 176.117 -0.052 0.000 1.156 227 I CA 1.296 62.533 61.300 -0.105 0.000 1.417 227 I CB -0.595 37.257 38.000 -0.247 0.000 1.088 227 I HN 0.465 nan 8.210 nan 0.000 0.442 228 R N 1.280 121.775 120.500 -0.008 0.000 2.081 228 R HA -0.193 4.170 4.340 0.037 0.000 0.235 228 R C 1.881 178.195 176.300 0.023 0.000 1.131 228 R CA 2.038 58.141 56.100 0.005 0.000 0.960 228 R CB -1.069 29.239 30.300 0.014 0.000 0.856 228 R HN 0.707 nan 8.270 nan 0.000 0.436 229 D N -2.562 117.868 120.400 0.050 0.000 2.154 229 D HA 0.023 4.685 4.640 0.037 0.000 0.211 229 D C 1.323 177.663 176.300 0.067 0.000 0.977 229 D CA 1.997 56.038 54.000 0.069 0.000 0.869 229 D CB -0.045 40.812 40.800 0.095 0.000 1.022 229 D HN 0.264 nan 8.370 nan 0.000 0.461 230 G N -2.389 106.454 108.800 0.071 0.000 3.611 230 G HA2 0.247 4.230 3.960 0.037 0.000 0.207 230 G HA3 0.247 4.230 3.960 0.037 0.000 0.207 230 G C 0.521 175.421 174.900 -0.000 0.000 1.548 230 G CA 0.478 45.614 45.100 0.060 0.000 0.855 230 G HN 0.263 nan 8.290 nan 0.000 0.804 231 L N -1.045 120.195 121.223 0.028 0.000 1.884 231 L HA -0.061 4.301 4.340 0.037 0.000 0.500 231 L C 0.881 177.683 176.870 -0.113 0.000 0.723 231 L CA 0.488 55.243 54.840 -0.142 0.000 3.153 231 L CB -1.440 40.421 42.059 -0.330 0.000 0.738 231 L HN 0.438 nan 8.230 nan 0.000 0.751 232 c N 1.773 120.275 118.600 -0.163 0.000 2.347 232 c HA 0.773 5.365 4.570 0.037 0.000 0.366 232 c C 0.550 174.720 174.090 0.133 0.000 1.241 232 c CA -0.513 55.568 56.329 -0.414 0.000 2.360 232 c CB 1.097 42.967 42.510 -1.067 0.000 2.290 232 c HN 0.277 nan 8.230 nan 0.000 0.587 233 M N 2.141 121.941 119.600 0.334 0.000 2.253 233 M HA 0.353 4.856 4.480 0.037 0.000 0.314 233 M C -0.011 176.731 176.300 0.736 0.000 1.019 233 M CA 0.254 55.803 55.300 0.415 0.000 0.932 233 M CB 1.427 34.246 32.600 0.365 0.000 1.606 233 M HN 0.861 nan 8.290 nan 0.000 0.430 234 S N 3.476 119.482 115.700 0.509 0.000 2.748 234 S HA 0.851 5.344 4.470 0.037 0.000 0.299 234 S C -0.909 173.754 174.600 0.105 0.000 1.119 234 S CA -0.707 57.641 58.200 0.246 0.000 0.997 234 S CB 1.640 64.734 63.200 -0.177 0.000 1.223 234 S HN 0.800 nan 8.310 nan 0.000 0.541 235 L N 2.576 123.782 121.223 -0.029 0.000 2.492 235 L HA 0.384 4.747 4.340 0.037 0.000 0.259 235 L C -0.005 176.818 176.870 -0.079 0.000 1.229 235 L CA -0.366 54.468 54.840 -0.010 0.000 0.903 235 L CB 1.157 43.250 42.059 0.056 0.000 1.114 235 L HN 0.914 nan 8.230 nan 0.000 0.494 236 S N 1.815 117.460 115.700 -0.093 0.000 2.558 236 S HA -0.012 4.480 4.470 0.037 0.000 0.287 236 S C 1.258 175.823 174.600 -0.059 0.000 1.321 236 S CA 0.357 58.501 58.200 -0.093 0.000 1.048 236 S CB 1.026 64.171 63.200 -0.091 0.000 0.844 236 S HN 0.752 nan 8.310 nan 0.000 0.512 237 K N 2.325 122.684 120.400 -0.068 0.000 2.127 237 K HA -0.142 4.201 4.320 0.037 0.000 0.208 237 K C 2.197 178.769 176.600 -0.046 0.000 1.047 237 K CA 2.317 58.570 56.287 -0.057 0.000 0.927 237 K CB -1.050 31.411 32.500 -0.064 0.000 0.716 237 K HN 0.779 nan 8.250 nan 0.000 0.450 238 T N 0.805 115.332 114.554 -0.044 0.000 2.643 238 T HA -0.073 4.300 4.350 0.037 0.000 0.256 238 T C 1.038 175.728 174.700 -0.017 0.000 1.061 238 T CA 1.213 63.294 62.100 -0.031 0.000 1.163 238 T CB -0.185 68.666 68.868 -0.028 0.000 0.865 238 T HN 0.346 nan 8.240 nan 0.000 0.407 239 R N -0.515 119.979 120.500 -0.009 0.000 2.907 239 R HA 0.571 4.934 4.340 0.037 0.000 0.266 239 R C -2.347 173.964 176.300 0.019 0.000 1.031 239 R CA -0.854 55.253 56.100 0.013 0.000 0.904 239 R CB 0.406 30.719 30.300 0.022 0.000 1.358 239 R HN 0.138 nan 8.270 nan 0.000 0.438 240 L N 0.681 121.933 121.223 0.048 0.000 2.346 240 L HA 0.523 4.885 4.340 0.037 0.000 0.274 240 L C -0.787 176.110 176.870 0.045 0.000 1.007 240 L CA -0.127 54.737 54.840 0.039 0.000 0.818 240 L CB 1.847 43.943 42.059 0.062 0.000 1.284 240 L HN 0.659 nan 8.230 nan 0.000 0.424 241 D N -0.043 120.355 120.400 -0.003 0.000 2.553 241 D HA 0.465 5.127 4.640 0.037 0.000 0.249 241 D C -0.620 175.608 176.300 -0.120 0.000 1.062 241 D CA -0.641 53.343 54.000 -0.026 0.000 1.085 241 D CB 1.098 41.915 40.800 0.028 0.000 1.350 241 D HN 0.582 nan 8.370 nan 0.000 0.575 242 N N -0.531 118.071 118.700 -0.164 0.000 2.725 242 N HA 0.647 5.410 4.740 0.037 0.000 0.312 242 N C -0.362 175.247 175.510 0.165 0.000 1.295 242 N CA -0.638 52.388 53.050 -0.041 0.000 0.914 242 N CB 1.384 39.740 38.487 -0.217 0.000 1.177 242 N HN 0.577 nan 8.380 nan 0.000 0.601 243 G N -0.334 108.610 108.800 0.241 0.000 2.931 243 G HA2 0.032 4.014 3.960 0.037 0.000 0.675 243 G HA3 0.032 4.014 3.960 0.037 0.000 0.675 243 G C -1.181 173.914 174.900 0.325 0.000 1.339 243 G CA -0.502 44.737 45.100 0.232 0.000 0.866 243 G HN 0.890 nan 8.290 nan 0.000 0.616 244 D N 0.021 120.535 120.400 0.191 0.000 4.505 244 D HA -0.176 4.486 4.640 0.037 0.000 0.208 244 D C 1.635 178.075 176.300 0.234 0.000 0.977 244 D CA 1.275 55.375 54.000 0.166 0.000 1.132 244 D CB -0.313 40.568 40.800 0.134 0.000 0.891 244 D HN 0.699 nan 8.370 nan 0.000 0.484 245 c N 2.694 121.297 118.600 0.004 0.000 2.422 245 c HA -0.025 4.568 4.570 0.037 0.000 0.286 245 c C 2.504 176.622 174.090 0.048 0.000 1.412 245 c CA 0.792 57.029 56.329 -0.153 0.000 1.786 245 c CB -0.942 41.383 42.510 -0.308 0.000 1.835 245 c HN 0.736 nan 8.230 nan 0.000 0.533 246 G N -0.182 108.681 108.800 0.106 0.000 2.534 246 G HA2 -0.068 3.915 3.960 0.037 0.000 0.217 246 G HA3 -0.068 3.915 3.960 0.037 0.000 0.217 246 G C 0.703 175.692 174.900 0.148 0.000 1.128 246 G CA 0.104 45.272 45.100 0.113 0.000 0.784 246 G HN 0.521 nan 8.290 nan 0.000 0.542 247 K N 1.253 121.794 120.400 0.235 0.000 2.339 247 K HA 0.342 4.685 4.320 0.037 0.000 0.286 247 K C -0.519 176.004 176.600 -0.128 0.000 1.050 247 K CA -0.051 56.254 56.287 0.030 0.000 0.956 247 K CB 0.697 33.235 32.500 0.063 0.000 0.990 247 K HN 0.003 nan 8.250 nan 0.000 0.475 248 S N 2.996 118.451 115.700 -0.407 0.000 2.438 248 S HA 0.415 4.908 4.470 0.037 0.000 0.316 248 S C -1.245 172.987 174.600 -0.614 0.000 1.084 248 S CA -0.618 57.406 58.200 -0.293 0.000 1.107 248 S CB 0.248 63.430 63.200 -0.030 0.000 0.981 248 S HN 0.384 nan 8.310 nan 0.000 0.466 249 Y N 1.305 121.502 120.300 -0.172 0.000 2.790 249 Y HA 0.625 5.197 4.550 0.037 0.000 0.323 249 Y C 0.361 176.180 175.900 -0.134 0.000 1.230 249 Y CA -1.737 56.185 58.100 -0.297 0.000 1.121 249 Y CB 0.340 38.468 38.460 -0.553 0.000 1.328 249 Y HN 0.573 nan 8.280 nan 0.000 0.514 250 I N -0.421 120.191 120.570 0.069 0.000 3.079 250 I HA 0.597 4.789 4.170 0.037 0.000 0.295 250 I C -0.626 175.555 176.117 0.107 0.000 1.094 250 I CA -0.516 60.821 61.300 0.062 0.000 1.295 250 I CB 0.643 38.657 38.000 0.024 0.000 1.443 250 I HN 0.524 nan 8.210 nan 0.000 0.607 251 c N 3.326 121.981 118.600 0.092 0.000 2.470 251 c HA 0.659 5.252 4.570 0.037 0.000 0.341 251 c C -0.138 173.941 174.090 -0.018 0.000 1.190 251 c CA -0.718 55.665 56.329 0.091 0.000 1.904 251 c CB 0.888 43.451 42.510 0.089 0.000 2.354 251 c HN 0.541 nan 8.230 nan 0.000 0.509 252 I N 1.733 122.276 120.570 -0.044 0.000 2.371 252 I HA 0.235 4.427 4.170 0.037 0.000 0.282 252 I C -0.055 176.020 176.117 -0.071 0.000 1.031 252 I CA -0.689 60.484 61.300 -0.212 0.000 1.180 252 I CB 0.030 37.890 38.000 -0.234 0.000 1.336 252 I HN 0.670 nan 8.210 nan 0.000 0.467 253 c N 4.878 123.474 118.600 -0.007 0.000 2.369 253 c HA 0.809 5.401 4.570 0.037 0.000 0.358 253 c C 1.061 175.187 174.090 0.059 0.000 1.274 253 c CA -0.254 56.110 56.329 0.058 0.000 1.935 253 c CB 0.682 43.278 42.510 0.142 0.000 2.431 253 c HN 0.949 nan 8.230 nan 0.000 0.545 254 G N 2.253 111.056 108.800 0.005 0.000 2.537 254 G HA2 0.728 4.711 3.960 0.037 0.000 0.323 254 G HA3 0.728 4.711 3.960 0.037 0.000 0.323 254 G C -1.281 173.550 174.900 -0.116 0.000 1.207 254 G CA -0.250 44.791 45.100 -0.098 0.000 0.976 254 G HN 0.592 nan 8.290 nan 0.000 0.487 255 K N -0.764 119.520 120.400 -0.193 0.000 2.522 255 K HA 0.560 4.902 4.320 0.037 0.000 0.275 255 K C -0.924 175.576 176.600 -0.165 0.000 1.006 255 K CA -0.832 55.374 56.287 -0.135 0.000 0.890 255 K CB 1.641 34.092 32.500 -0.081 0.000 1.475 255 K HN 0.461 nan 8.250 nan 0.000 0.441 256 R N 2.348 122.780 120.500 -0.113 0.000 2.388 256 R HA 0.415 4.777 4.340 0.037 0.000 0.314 256 R C -0.635 175.622 176.300 -0.071 0.000 0.959 256 R CA -0.791 55.251 56.100 -0.096 0.000 0.851 256 R CB 0.950 31.202 30.300 -0.081 0.000 1.168 256 R HN 0.357 nan 8.270 nan 0.000 0.472 257 L N 4.840 126.022 121.223 -0.068 0.000 2.328 257 L HA 0.186 4.549 4.340 0.037 0.000 0.280 257 L C -0.335 176.505 176.870 -0.051 0.000 1.111 257 L CA -0.012 54.789 54.840 -0.065 0.000 0.909 257 L CB 0.336 42.351 42.059 -0.073 0.000 1.277 257 L HN 0.531 nan 8.230 nan 0.000 0.433 258 D N 3.614 123.991 120.400 -0.038 0.000 2.411 258 D HA 0.382 5.045 4.640 0.037 0.000 0.251 258 D C 0.585 176.883 176.300 -0.004 0.000 1.201 258 D CA -0.333 53.659 54.000 -0.014 0.000 0.996 258 D CB 0.903 41.696 40.800 -0.011 0.000 1.101 258 D HN 0.177 nan 8.370 nan 0.000 0.504 259 K N -1.213 119.206 120.400 0.031 0.000 2.311 259 K HA -0.223 4.120 4.320 0.037 0.000 0.220 259 K C -0.526 176.161 176.600 0.146 0.000 1.535 259 K CA 0.798 57.122 56.287 0.062 0.000 0.473 259 K CB -1.083 31.432 32.500 0.025 0.000 0.750 259 K HN 0.513 nan 8.250 nan 0.000 0.752 260 F N 0.893 120.823 119.950 -0.035 0.000 2.651 260 F HA 0.339 4.882 4.527 0.026 0.000 0.327 260 F C -2.564 173.206 175.800 -0.050 0.000 1.133 260 F CA -1.779 56.207 58.000 -0.023 0.000 1.076 260 F CB 1.555 40.553 39.000 -0.003 0.000 1.315 260 F HN 0.248 nan 8.300 nan 0.000 0.499 261 P HA 0.112 nan 4.420 nan 0.000 0.237 261 P C -0.532 176.838 177.300 0.116 0.000 1.149 261 P CA 1.193 64.124 63.100 -0.281 0.000 1.254 261 P CB -0.506 31.015 31.700 -0.299 0.000 1.382 262 H N 0.000 119.201 119.070 0.219 0.000 2.539 262 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 262 H CA 0.000 56.172 56.048 0.208 0.000 1.023 262 H CB 0.000 29.843 29.762 0.135 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496