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 3g8k_1_A DATA FIRST_RESID 139 DATA SEQUENCE GRGFEKYWFc YGIKcYYFVM DRKTWSGcKQ TcQISSLSLL KIDNEDELKF DATA SEQUENCE LKLLVPSDSY WIGLSYDNKK KDWAWINNGP SKLALNTMKY NIRDGGcMLL DATA SEQUENCE SKTRLDNDNc DKSFIcIcGK RLDKFPH 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 139 G C 0.000 174.957 174.900 0.095 0.000 0.946 139 G CA 0.000 45.119 45.100 0.032 0.000 0.502 140 R N 0.262 120.816 120.500 0.090 0.000 2.198 140 R HA 0.612 4.954 4.340 0.003 0.000 0.339 140 R C 0.146 176.534 176.300 0.147 0.000 1.020 140 R CA 0.360 56.570 56.100 0.183 0.000 0.864 140 R CB 0.773 31.126 30.300 0.089 0.000 1.105 140 R HN 0.980 nan 8.270 nan 0.000 0.463 141 G N 4.475 113.360 108.800 0.141 0.000 4.876 141 G HA2 0.305 4.267 3.960 0.003 0.000 0.304 141 G HA3 0.305 4.267 3.960 0.003 0.000 0.304 141 G C -1.103 173.756 174.900 -0.068 0.000 1.396 141 G CA -0.374 44.745 45.100 0.032 0.000 0.978 141 G HN 0.469 nan 8.290 nan 0.000 0.565 142 F N 0.474 120.419 119.950 -0.009 0.000 2.408 142 F HA 0.437 4.966 4.527 0.003 0.000 0.325 142 F C 0.971 176.771 175.800 -0.000 0.000 1.082 142 F CA -1.001 57.003 58.000 0.006 0.000 1.032 142 F CB 1.217 40.208 39.000 -0.016 0.000 1.259 142 F HN 0.071 nan 8.300 nan 0.000 0.503 143 E N 0.769 121.056 120.200 0.144 0.000 2.409 143 E HA -0.023 4.329 4.350 0.003 0.000 0.257 143 E C 0.472 177.075 176.600 0.005 0.000 1.150 143 E CA -0.037 56.309 56.400 -0.091 0.000 0.942 143 E CB 0.507 29.849 29.700 -0.596 0.000 0.979 143 E HN 0.593 nan 8.360 nan 0.000 0.447 144 K N 0.459 120.867 120.400 0.014 0.000 2.444 144 K HA 0.009 4.331 4.320 0.003 0.000 0.193 144 K C 0.233 177.100 176.600 0.444 0.000 1.024 144 K CA 0.277 56.706 56.287 0.237 0.000 1.077 144 K CB -0.204 32.433 32.500 0.229 0.000 0.833 144 K HN 0.401 nan 8.250 nan 0.000 0.517 145 Y N -0.457 120.117 120.300 0.456 0.000 2.567 145 Y HA 0.679 5.229 4.550 0.001 0.000 0.333 145 Y C -0.580 175.725 175.900 0.674 0.000 1.106 145 Y CA -1.714 56.632 58.100 0.409 0.000 1.157 145 Y CB 0.686 39.262 38.460 0.193 0.000 1.277 145 Y HN 0.168 nan 8.280 nan 0.000 0.490 146 W N 1.209 122.799 121.300 0.484 0.000 2.989 146 W HA 0.716 5.377 4.660 0.002 0.000 0.344 146 W C -2.617 174.123 176.519 0.368 0.000 1.233 146 W CA -1.902 55.640 57.345 0.328 0.000 1.187 146 W CB 0.715 30.188 29.460 0.020 0.000 1.443 146 W HN 0.686 nan 8.180 nan 0.000 0.573 147 F N -0.571 119.632 119.950 0.423 0.000 2.685 147 F HA 0.900 5.428 4.527 0.001 0.000 0.315 147 F C -1.126 174.923 175.800 0.416 0.000 1.126 147 F CA -1.799 56.385 58.000 0.306 0.000 0.950 147 F CB 0.906 40.099 39.000 0.322 0.000 1.360 147 F HN 0.602 nan 8.300 nan 0.000 0.469 148 c N 1.017 119.992 118.600 0.625 0.000 2.802 148 c HA 0.746 5.318 4.570 0.003 0.000 0.307 148 c C -1.772 172.534 174.090 0.359 0.000 1.222 148 c CA -0.806 55.765 56.329 0.403 0.000 1.580 148 c CB 1.474 44.097 42.510 0.189 0.000 2.119 148 c HN 0.844 nan 8.230 nan 0.000 0.479 149 Y N 1.173 121.512 120.300 0.066 0.000 2.307 149 Y HA 0.558 5.110 4.550 0.004 0.000 0.323 149 Y C 0.408 176.238 175.900 -0.117 0.000 1.100 149 Y CA 0.856 58.805 58.100 -0.252 0.000 1.140 149 Y CB 0.929 38.915 38.460 -0.790 0.000 1.159 149 Y HN 1.317 nan 8.280 nan 0.000 0.436 150 G N 5.013 113.549 108.800 -0.441 0.000 2.543 150 G HA2 -0.321 3.641 3.960 0.003 0.000 0.286 150 G HA3 -0.321 3.641 3.960 0.003 0.000 0.286 150 G C 0.353 175.139 174.900 -0.190 0.000 1.153 150 G CA 0.278 45.142 45.100 -0.393 0.000 0.968 150 G HN 0.727 nan 8.290 nan 0.000 0.544 151 I N 1.911 122.384 120.570 -0.162 0.000 3.904 151 I HA 0.324 4.496 4.170 0.003 0.000 0.333 151 I C 0.799 176.841 176.117 -0.125 0.000 1.361 151 I CA 0.577 61.808 61.300 -0.115 0.000 1.116 151 I CB -0.320 37.620 38.000 -0.101 0.000 1.028 151 I HN 0.389 nan 8.210 nan 0.000 0.398 152 K N 0.250 120.566 120.400 -0.140 0.000 2.443 152 K HA 0.420 4.742 4.320 0.003 0.000 0.252 152 K C -0.999 175.364 176.600 -0.395 0.000 0.933 152 K CA -0.455 55.676 56.287 -0.261 0.000 0.792 152 K CB 2.129 34.464 32.500 -0.275 0.000 1.185 152 K HN -0.015 nan 8.250 nan 0.000 0.425 153 c N 2.402 120.731 118.600 -0.451 0.000 2.354 153 c HA 0.602 5.174 4.570 0.003 0.000 0.381 153 c C -1.031 172.420 174.090 -1.066 0.000 1.240 153 c CA -0.662 55.337 56.329 -0.549 0.000 2.089 153 c CB 0.098 42.456 42.510 -0.253 0.000 2.234 153 c HN 0.778 nan 8.230 nan 0.000 0.544 154 Y N -0.406 119.455 120.300 -0.731 0.000 2.396 154 Y HA 0.557 5.109 4.550 0.003 0.000 0.332 154 Y C -0.631 174.643 175.900 -1.044 0.000 1.034 154 Y CA -0.512 57.100 58.100 -0.814 0.000 1.057 154 Y CB 0.868 38.766 38.460 -0.938 0.000 1.220 154 Y HN 0.610 nan 8.280 nan 0.000 0.440 155 Y N 2.080 122.125 120.300 -0.425 0.000 2.536 155 Y HA 0.719 5.271 4.550 0.002 0.000 0.347 155 Y C -1.178 174.469 175.900 -0.421 0.000 1.000 155 Y CA -1.601 56.359 58.100 -0.234 0.000 1.051 155 Y CB 1.819 40.172 38.460 -0.178 0.000 1.259 155 Y HN 0.371 nan 8.280 nan 0.000 0.468 156 F N 0.829 121.012 119.950 0.388 0.000 2.507 156 F HA 0.541 5.073 4.527 0.008 0.000 0.328 156 F C -0.443 175.421 175.800 0.106 0.000 1.136 156 F CA -1.237 56.900 58.000 0.228 0.000 0.930 156 F CB 1.237 40.342 39.000 0.175 0.000 1.166 156 F HN 0.088 nan 8.300 nan 0.000 0.436 157 V N 4.413 124.320 119.914 -0.011 0.000 2.811 157 V HA 0.046 4.168 4.120 0.003 0.000 0.302 157 V C 1.172 177.219 176.094 -0.078 0.000 1.063 157 V CA -0.089 61.987 62.300 -0.374 0.000 1.088 157 V CB 1.263 32.820 31.823 -0.444 0.000 0.982 157 V HN 0.909 nan 8.190 nan 0.000 0.485 158 M N 0.793 120.327 119.600 -0.109 0.000 2.236 158 M HA 0.045 4.527 4.480 0.003 0.000 0.266 158 M C 0.141 176.443 176.300 0.003 0.000 1.070 158 M CA 1.014 56.309 55.300 -0.010 0.000 1.137 158 M CB 0.011 32.606 32.600 -0.008 0.000 1.378 158 M HN 0.636 nan 8.290 nan 0.000 0.426 159 D N 1.429 121.811 120.400 -0.029 0.000 2.256 159 D HA 0.208 4.850 4.640 0.003 0.000 0.250 159 D C -0.066 176.239 176.300 0.008 0.000 1.093 159 D CA -0.056 53.936 54.000 -0.013 0.000 0.882 159 D CB 0.804 41.589 40.800 -0.025 0.000 1.185 159 D HN 0.063 nan 8.370 nan 0.000 0.437 160 R N 2.052 122.560 120.500 0.014 0.000 2.537 160 R HA 0.289 4.630 4.340 0.003 0.000 0.280 160 R C 0.221 176.555 176.300 0.057 0.000 1.058 160 R CA 0.196 56.313 56.100 0.029 0.000 1.057 160 R CB 0.772 31.053 30.300 -0.032 0.000 0.973 160 R HN 0.312 nan 8.270 nan 0.000 0.438 161 K N 0.139 120.631 120.400 0.153 0.000 2.509 161 K HA 0.214 4.536 4.320 0.003 0.000 0.266 161 K C -0.433 176.385 176.600 0.363 0.000 0.987 161 K CA -0.762 55.631 56.287 0.176 0.000 0.868 161 K CB 1.980 34.543 32.500 0.105 0.000 1.421 161 K HN 0.628 nan 8.250 nan 0.000 0.444 162 T N -2.284 112.410 114.554 0.233 0.000 2.795 162 T HA -0.031 4.321 4.350 0.003 0.000 0.314 162 T C 0.896 175.572 174.700 -0.039 0.000 1.069 162 T CA -0.240 61.995 62.100 0.224 0.000 1.071 162 T CB 0.418 69.347 68.868 0.101 0.000 0.988 162 T HN 0.784 nan 8.240 nan 0.000 0.543 163 W N 1.171 122.020 121.300 -0.751 0.000 2.338 163 W HA -0.132 4.530 4.660 0.003 0.000 0.304 163 W C 2.701 178.961 176.519 -0.432 0.000 1.212 163 W CA 1.738 58.397 57.345 -1.144 0.000 1.264 163 W CB -0.453 28.241 29.460 -1.276 0.000 1.142 163 W HN 0.701 nan 8.180 nan 0.000 0.512 164 S N -0.373 115.363 115.700 0.060 0.000 2.371 164 S HA -0.060 4.412 4.470 0.003 0.000 0.224 164 S C 1.921 176.473 174.600 -0.079 0.000 1.029 164 S CA 1.348 59.590 58.200 0.069 0.000 0.978 164 S CB -0.934 62.341 63.200 0.125 0.000 0.833 164 S HN 0.453 nan 8.310 nan 0.000 0.466 165 G N -0.379 108.390 108.800 -0.051 0.000 2.471 165 G HA2 -0.175 3.787 3.960 0.003 0.000 0.219 165 G HA3 -0.175 3.787 3.960 0.003 0.000 0.219 165 G C 1.502 176.357 174.900 -0.075 0.000 1.125 165 G CA 0.934 46.008 45.100 -0.043 0.000 0.775 165 G HN 0.543 nan 8.290 nan 0.000 0.548 166 c N -0.322 118.203 118.600 -0.125 0.000 2.486 166 c HA 0.171 4.743 4.570 0.003 0.000 0.279 166 c C 2.717 176.675 174.090 -0.221 0.000 1.302 166 c CA 0.843 57.097 56.329 -0.125 0.000 1.720 166 c CB -0.228 42.237 42.510 -0.076 0.000 2.030 166 c HN 0.478 nan 8.230 nan 0.000 0.490 167 K N 0.431 120.589 120.400 -0.404 0.000 2.026 167 K HA -0.188 4.134 4.320 0.003 0.000 0.208 167 K C 2.096 178.580 176.600 -0.192 0.000 1.048 167 K CA 1.536 57.572 56.287 -0.418 0.000 0.929 167 K CB -0.311 31.800 32.500 -0.649 0.000 0.713 167 K HN 0.500 nan 8.250 nan 0.000 0.439 168 Q N -0.266 119.452 119.800 -0.137 0.000 2.167 168 Q HA -0.085 4.256 4.340 0.003 0.000 0.202 168 Q C 1.965 177.938 176.000 -0.045 0.000 0.970 168 Q CA 1.539 57.300 55.803 -0.070 0.000 0.855 168 Q CB 0.025 28.737 28.738 -0.043 0.000 0.911 168 Q HN 0.413 nan 8.270 nan 0.000 0.438 169 T N 0.408 114.933 114.554 -0.049 0.000 2.737 169 T HA -0.159 4.193 4.350 0.003 0.000 0.265 169 T C 2.094 176.827 174.700 0.054 0.000 1.038 169 T CA 1.231 63.319 62.100 -0.020 0.000 1.144 169 T CB -0.422 68.399 68.868 -0.077 0.000 0.866 169 T HN 0.355 nan 8.240 nan 0.000 0.434 170 c N 1.263 119.885 118.600 0.037 0.000 2.398 170 c HA -0.150 4.422 4.570 0.003 0.000 0.276 170 c C 2.931 177.036 174.090 0.026 0.000 1.222 170 c CA 0.831 57.213 56.329 0.087 0.000 1.746 170 c CB -1.207 41.313 42.510 0.017 0.000 2.039 170 c HN 0.596 nan 8.230 nan 0.000 0.470 171 Q N 0.344 120.135 119.800 -0.016 0.000 2.046 171 Q HA -0.120 4.222 4.340 0.003 0.000 0.200 171 Q C 2.203 178.183 176.000 -0.033 0.000 0.975 171 Q CA 1.754 57.536 55.803 -0.034 0.000 0.836 171 Q CB -0.283 28.433 28.738 -0.037 0.000 0.896 171 Q HN 0.860 nan 8.270 nan 0.000 0.428 172 I N -2.029 118.532 120.570 -0.015 0.000 2.502 172 I HA -0.183 3.989 4.170 0.003 0.000 0.258 172 I C 1.109 177.205 176.117 -0.034 0.000 1.172 172 I CA 1.307 62.597 61.300 -0.017 0.000 1.430 172 I CB -0.153 37.846 38.000 -0.002 0.000 1.086 172 I HN -0.080 nan 8.210 nan 0.000 0.440 173 S N 0.783 116.461 115.700 -0.036 0.000 2.622 173 S HA 0.176 4.648 4.470 0.003 0.000 0.236 173 S C 0.810 175.290 174.600 -0.200 0.000 0.956 173 S CA 0.420 58.545 58.200 -0.126 0.000 0.971 173 S CB -0.099 63.003 63.200 -0.164 0.000 0.782 173 S HN 0.636 nan 8.310 nan 0.000 0.468 174 S N 0.838 116.449 115.700 -0.147 0.000 3.402 174 S HA -0.169 4.303 4.470 0.003 0.000 0.329 174 S C 0.292 174.778 174.600 -0.189 0.000 1.194 174 S CA 0.715 58.818 58.200 -0.162 0.000 0.951 174 S CB -1.844 61.250 63.200 -0.178 0.000 0.975 174 S HN 0.526 nan 8.310 nan 0.000 0.574 175 L N 0.348 121.466 121.223 -0.175 0.000 2.578 175 L HA 0.813 5.155 4.340 0.003 0.000 0.259 175 L C 0.632 177.453 176.870 -0.081 0.000 1.082 175 L CA -0.518 54.229 54.840 -0.155 0.000 0.843 175 L CB 1.143 43.098 42.059 -0.174 0.000 1.535 175 L HN 0.339 nan 8.230 nan 0.000 0.510 176 S N -0.165 115.506 115.700 -0.048 0.000 2.533 176 S HA 0.429 4.901 4.470 0.003 0.000 0.271 176 S C -1.052 173.543 174.600 -0.009 0.000 1.143 176 S CA -0.781 57.401 58.200 -0.030 0.000 0.891 176 S CB 1.486 64.674 63.200 -0.021 0.000 1.105 176 S HN 0.391 nan 8.310 nan 0.000 0.468 177 L N 2.578 123.779 121.223 -0.037 0.000 2.615 177 L HA 0.227 4.569 4.340 0.003 0.000 0.284 177 L C 0.075 176.992 176.870 0.078 0.000 1.237 177 L CA -0.010 54.813 54.840 -0.028 0.000 0.905 177 L CB -0.215 41.720 42.059 -0.207 0.000 1.149 177 L HN 0.826 nan 8.230 nan 0.000 0.499 178 L N 5.716 127.015 121.223 0.127 0.000 2.513 178 L HA 0.119 4.461 4.340 0.003 0.000 0.272 178 L C 0.117 177.120 176.870 0.221 0.000 1.187 178 L CA 0.648 55.579 54.840 0.151 0.000 0.895 178 L CB -0.035 42.129 42.059 0.175 0.000 1.147 178 L HN 0.723 nan 8.230 nan 0.000 0.483 179 K N 6.123 126.564 120.400 0.069 0.000 2.185 179 K HA 0.526 4.848 4.320 0.003 0.000 0.269 179 K C -1.158 175.180 176.600 -0.438 0.000 0.987 179 K CA -0.593 55.569 56.287 -0.209 0.000 0.865 179 K CB 0.837 33.212 32.500 -0.209 0.000 1.090 179 K HN 0.716 nan 8.250 nan 0.000 0.450 180 I N 4.114 124.125 120.570 -0.932 0.000 2.339 180 I HA 0.114 4.286 4.170 0.003 0.000 0.290 180 I C 0.247 176.053 176.117 -0.520 0.000 0.994 180 I CA -0.617 60.434 61.300 -0.414 0.000 1.191 180 I CB 1.723 39.702 38.000 -0.035 0.000 1.343 180 I HN 0.730 nan 8.210 nan 0.000 0.458 181 D N 4.097 124.366 120.400 -0.218 0.000 2.327 181 D HA 0.039 4.681 4.640 0.003 0.000 0.205 181 D C -0.094 176.174 176.300 -0.054 0.000 0.989 181 D CA 0.898 54.794 54.000 -0.174 0.000 0.873 181 D CB 0.381 41.125 40.800 -0.092 0.000 0.955 181 D HN 0.740 nan 8.370 nan 0.000 0.515 182 N N -1.580 117.132 118.700 0.020 0.000 3.227 182 N HA 0.036 4.778 4.740 0.003 0.000 0.241 182 N C 0.008 175.580 175.510 0.102 0.000 1.480 182 N CA -0.468 52.623 53.050 0.069 0.000 0.886 182 N CB 0.862 39.387 38.487 0.064 0.000 1.406 182 N HN -0.448 nan 8.380 nan 0.000 0.514 183 E N -0.208 120.052 120.200 0.100 0.000 2.077 183 E HA -0.144 4.208 4.350 0.003 0.000 0.193 183 E C 0.634 177.298 176.600 0.106 0.000 0.989 183 E CA 1.532 57.990 56.400 0.098 0.000 0.800 183 E CB -0.312 29.437 29.700 0.082 0.000 0.746 183 E HN 0.756 nan 8.360 nan 0.000 0.452 184 D N 0.316 120.791 120.400 0.125 0.000 2.133 184 D HA -0.232 4.410 4.640 0.003 0.000 0.195 184 D C 1.912 178.349 176.300 0.228 0.000 0.997 184 D CA 1.550 55.654 54.000 0.173 0.000 0.840 184 D CB 0.027 40.946 40.800 0.199 0.000 0.947 184 D HN 0.279 nan 8.370 nan 0.000 0.452 185 E N -0.813 119.542 120.200 0.257 0.000 2.028 185 E HA -0.164 4.188 4.350 0.003 0.000 0.190 185 E C 2.190 178.908 176.600 0.195 0.000 0.984 185 E CA 0.471 57.064 56.400 0.322 0.000 0.800 185 E CB -0.236 29.654 29.700 0.317 0.000 0.758 185 E HN 0.253 nan 8.360 nan 0.000 0.448 186 L N 1.810 123.112 121.223 0.131 0.000 2.021 186 L HA -0.267 4.075 4.340 0.003 0.000 0.215 186 L C 2.141 179.016 176.870 0.008 0.000 1.074 186 L CA 2.064 56.947 54.840 0.072 0.000 0.760 186 L CB -0.415 41.700 42.059 0.094 0.000 0.889 186 L HN 0.044 nan 8.230 nan 0.000 0.433 187 K N -1.531 118.885 120.400 0.026 0.000 2.020 187 K HA -0.258 4.064 4.320 0.003 0.000 0.212 187 K C 2.059 178.608 176.600 -0.085 0.000 1.050 187 K CA 2.083 58.361 56.287 -0.014 0.000 0.929 187 K CB -0.590 31.922 32.500 0.021 0.000 0.714 187 K HN 0.387 nan 8.250 nan 0.000 0.443 188 F N 1.617 121.412 119.950 -0.259 0.000 2.095 188 F HA -0.184 4.345 4.527 0.004 0.000 0.298 188 F C 1.700 177.298 175.800 -0.337 0.000 1.104 188 F CA 1.373 59.113 58.000 -0.434 0.000 1.232 188 F CB -0.387 38.035 39.000 -0.964 0.000 0.987 188 F HN -0.101 nan 8.300 nan 0.000 0.475 189 L N 0.373 121.133 121.223 -0.773 0.000 2.046 189 L HA -0.217 4.125 4.340 0.003 0.000 0.208 189 L C 2.512 179.067 176.870 -0.524 0.000 1.077 189 L CA 1.709 56.059 54.840 -0.816 0.000 0.747 189 L CB -0.676 41.145 42.059 -0.396 0.000 0.896 189 L HN 0.086 nan 8.230 nan 0.000 0.432 190 K N -0.459 119.753 120.400 -0.313 0.000 2.097 190 K HA -0.160 4.162 4.320 0.003 0.000 0.206 190 K C 2.067 178.527 176.600 -0.234 0.000 1.049 190 K CA 0.916 57.087 56.287 -0.194 0.000 0.933 190 K CB -0.117 32.316 32.500 -0.111 0.000 0.717 190 K HN 0.179 nan 8.250 nan 0.000 0.442 191 L N 0.698 121.737 121.223 -0.306 0.000 1.994 191 L HA -0.181 4.161 4.340 0.003 0.000 0.208 191 L C 2.009 178.642 176.870 -0.394 0.000 1.071 191 L CA 1.584 56.246 54.840 -0.298 0.000 0.745 191 L CB -0.335 41.565 42.059 -0.266 0.000 0.892 191 L HN 0.267 nan 8.230 nan 0.000 0.431 192 L N -0.212 120.601 121.223 -0.683 0.000 2.307 192 L HA 0.065 4.407 4.340 0.003 0.000 0.211 192 L C 1.208 177.688 176.870 -0.651 0.000 1.099 192 L CA 0.535 54.886 54.840 -0.814 0.000 0.816 192 L CB -0.517 40.682 42.059 -1.434 0.000 0.952 192 L HN 0.059 nan 8.230 nan 0.000 0.455 193 V N -0.700 118.975 119.914 -0.399 0.000 2.740 193 V HA 0.239 4.361 4.120 0.003 0.000 0.303 193 V C -2.071 173.980 176.094 -0.073 0.000 1.054 193 V CA -1.733 60.511 62.300 -0.094 0.000 1.106 193 V CB -0.448 31.312 31.823 -0.105 0.000 0.957 193 V HN 0.091 nan 8.190 nan 0.000 0.486 194 P HA 0.082 nan 4.420 nan 0.000 0.267 194 P C 0.023 177.395 177.300 0.119 0.000 1.200 194 P CA 0.184 63.280 63.100 -0.005 0.000 0.772 194 P CB 0.395 32.076 31.700 -0.031 0.000 0.855 195 S N 2.266 117.991 115.700 0.043 0.000 2.506 195 S HA 0.176 4.648 4.470 0.003 0.000 0.291 195 S C -0.200 174.418 174.600 0.031 0.000 1.230 195 S CA 0.503 58.728 58.200 0.042 0.000 1.107 195 S CB -1.023 62.173 63.200 -0.006 0.000 0.942 195 S HN 0.453 nan 8.310 nan 0.000 0.502 196 D N 1.653 122.066 120.400 0.020 0.000 2.827 196 D HA 0.316 4.958 4.640 0.003 0.000 0.336 196 D C -1.565 174.549 176.300 -0.310 0.000 1.374 196 D CA -0.357 53.527 54.000 -0.193 0.000 0.794 196 D CB 1.276 41.876 40.800 -0.334 0.000 1.364 196 D HN 0.413 nan 8.370 nan 0.000 0.464 197 S N 0.139 115.540 115.700 -0.498 0.000 2.473 197 S HA 0.684 5.156 4.470 0.003 0.000 0.307 197 S C -1.286 172.924 174.600 -0.649 0.000 1.094 197 S CA -0.413 57.490 58.200 -0.495 0.000 1.070 197 S CB 0.598 63.468 63.200 -0.549 0.000 1.019 197 S HN 0.245 nan 8.310 nan 0.000 0.480 198 Y N 0.347 120.558 120.300 -0.148 0.000 2.391 198 Y HA 0.385 4.937 4.550 0.002 0.000 0.341 198 Y C -0.410 175.513 175.900 0.039 0.000 0.965 198 Y CA -1.024 57.083 58.100 0.011 0.000 1.067 198 Y CB 0.922 39.463 38.460 0.135 0.000 1.199 198 Y HN 0.666 nan 8.280 nan 0.000 0.450 199 W N 5.645 127.123 121.300 0.297 0.000 2.181 199 W HA 0.505 5.168 4.660 0.005 0.000 0.335 199 W C 0.146 176.799 176.519 0.223 0.000 1.310 199 W CA -0.367 57.138 57.345 0.268 0.000 1.226 199 W CB 0.617 30.210 29.460 0.222 0.000 1.155 199 W HN 0.362 nan 8.180 nan 0.000 0.565 200 I N -0.212 120.707 120.570 0.581 0.000 3.145 200 I HA 0.730 4.902 4.170 0.003 0.000 0.313 200 I C 0.545 176.960 176.117 0.497 0.000 1.122 200 I CA -1.432 60.133 61.300 0.443 0.000 0.987 200 I CB 1.875 40.147 38.000 0.453 0.000 1.236 200 I HN 0.500 nan 8.210 nan 0.000 0.453 201 G N 3.098 112.182 108.800 0.473 0.000 3.541 201 G HA2 0.441 4.403 3.960 0.003 0.000 0.253 201 G HA3 0.441 4.403 3.960 0.003 0.000 0.253 201 G C -0.748 174.533 174.900 0.635 0.000 1.017 201 G CA 0.046 45.433 45.100 0.480 0.000 1.832 201 G HN 0.444 nan 8.290 nan 0.000 0.649 202 L N 1.273 122.816 121.223 0.534 0.000 2.410 202 L HA 0.808 5.150 4.340 0.003 0.000 0.270 202 L C -0.379 176.588 176.870 0.162 0.000 0.983 202 L CA -0.568 54.313 54.840 0.069 0.000 0.822 202 L CB 2.351 44.056 42.059 -0.590 0.000 1.285 202 L HN 0.168 nan 8.230 nan 0.000 0.409 203 S N 3.047 118.747 115.700 0.001 0.000 2.550 203 S HA 0.485 4.957 4.470 0.003 0.000 0.270 203 S C -1.249 173.059 174.600 -0.487 0.000 1.145 203 S CA -0.718 57.292 58.200 -0.317 0.000 0.852 203 S CB 0.843 63.554 63.200 -0.816 0.000 1.119 203 S HN 0.617 nan 8.310 nan 0.000 0.465 204 Y N 2.086 121.713 120.300 -1.122 0.000 2.377 204 Y HA 0.442 4.994 4.550 0.003 0.000 0.330 204 Y C -0.132 175.395 175.900 -0.622 0.000 1.108 204 Y CA 0.263 57.645 58.100 -1.196 0.000 1.308 204 Y CB 0.782 38.305 38.460 -1.561 0.000 1.216 204 Y HN 0.820 nan 8.280 nan 0.000 0.518 205 D N 5.587 125.287 120.400 -1.167 0.000 2.453 205 D HA 0.042 4.684 4.640 0.003 0.000 0.238 205 D C 0.115 175.928 176.300 -0.811 0.000 1.088 205 D CA -0.418 53.154 54.000 -0.713 0.000 0.854 205 D CB 0.567 41.090 40.800 -0.462 0.000 1.076 205 D HN 0.846 nan 8.370 nan 0.000 0.533 206 N N 3.986 122.400 118.700 -0.477 0.000 2.459 206 N HA -0.138 4.603 4.740 0.003 0.000 0.181 206 N C 1.009 176.420 175.510 -0.165 0.000 1.046 206 N CA 0.651 53.556 53.050 -0.242 0.000 0.904 206 N CB 0.098 38.567 38.487 -0.030 0.000 0.964 206 N HN 0.276 nan 8.380 nan 0.000 0.444 207 K N 1.159 121.456 120.400 -0.171 0.000 2.001 207 K HA -0.016 4.306 4.320 0.003 0.000 0.208 207 K C 1.646 178.173 176.600 -0.122 0.000 1.048 207 K CA 1.127 57.343 56.287 -0.118 0.000 0.932 207 K CB -0.146 32.295 32.500 -0.097 0.000 0.715 207 K HN 0.342 nan 8.250 nan 0.000 0.437 208 K N 0.971 121.269 120.400 -0.171 0.000 2.365 208 K HA -0.039 4.283 4.320 0.003 0.000 0.199 208 K C 0.039 176.549 176.600 -0.149 0.000 1.045 208 K CA 0.315 56.516 56.287 -0.143 0.000 0.962 208 K CB 0.017 32.431 32.500 -0.143 0.000 0.759 208 K HN 0.008 nan 8.250 nan 0.000 0.469 209 K N 1.221 121.483 120.400 -0.231 0.000 3.125 209 K HA -0.174 4.148 4.320 0.003 0.000 0.268 209 K C -1.009 175.512 176.600 -0.132 0.000 1.078 209 K CA 0.841 57.040 56.287 -0.147 0.000 0.775 209 K CB -1.240 31.257 32.500 -0.004 0.000 1.253 209 K HN 0.233 nan 8.250 nan 0.000 0.486 210 D N -1.887 118.241 120.400 -0.453 0.000 2.694 210 D HA 0.286 4.928 4.640 0.003 0.000 0.260 210 D C -1.117 174.928 176.300 -0.426 0.000 1.250 210 D CA -0.641 53.253 54.000 -0.177 0.000 0.763 210 D CB 0.504 41.294 40.800 -0.016 0.000 1.311 210 D HN 0.030 nan 8.370 nan 0.000 0.420 211 W N 1.292 122.542 121.300 -0.082 0.000 2.216 211 W HA 0.543 5.204 4.660 0.003 0.000 0.326 211 W C 0.392 176.768 176.519 -0.239 0.000 1.319 211 W CA -0.002 57.249 57.345 -0.157 0.000 1.213 211 W CB 0.781 30.147 29.460 -0.156 0.000 1.171 211 W HN 0.344 nan 8.180 nan 0.000 0.557 212 A N 4.028 126.781 122.820 -0.113 0.000 2.422 212 A HA 0.613 4.935 4.320 0.003 0.000 0.302 212 A C -1.659 175.879 177.584 -0.078 0.000 1.041 212 A CA -0.969 51.010 52.037 -0.096 0.000 0.708 212 A CB 0.385 19.341 19.000 -0.074 0.000 1.257 212 A HN 0.634 nan 8.150 nan 0.000 0.414 213 W N 2.629 124.010 121.300 0.134 0.000 2.181 213 W HA 0.405 5.067 4.660 0.002 0.000 0.335 213 W C 1.124 177.727 176.519 0.139 0.000 1.310 213 W CA -0.157 57.279 57.345 0.152 0.000 1.226 213 W CB 0.395 29.930 29.460 0.124 0.000 1.155 213 W HN 0.649 nan 8.180 nan 0.000 0.565 214 I N 1.745 122.557 120.570 0.402 0.000 2.872 214 I HA -0.053 4.119 4.170 0.003 0.000 0.291 214 I C 0.433 176.672 176.117 0.204 0.000 1.216 214 I CA -0.337 61.132 61.300 0.283 0.000 1.424 214 I CB 0.160 38.326 38.000 0.277 0.000 1.351 214 I HN 0.626 nan 8.210 nan 0.000 0.592 215 N N 3.214 122.001 118.700 0.145 0.000 2.740 215 N HA -0.284 4.458 4.740 0.003 0.000 0.248 215 N C -0.183 175.389 175.510 0.103 0.000 1.062 215 N CA 1.340 54.451 53.050 0.103 0.000 0.704 215 N CB -2.081 36.457 38.487 0.085 0.000 0.968 215 N HN 1.008 nan 8.380 nan 0.000 0.547 216 N N -2.515 116.253 118.700 0.113 0.000 2.721 216 N HA -0.185 4.557 4.740 0.003 0.000 0.249 216 N C 0.484 176.075 175.510 0.135 0.000 1.072 216 N CA 0.982 54.097 53.050 0.109 0.000 0.710 216 N CB -1.065 37.464 38.487 0.069 0.000 0.993 216 N HN 0.653 nan 8.380 nan 0.000 0.547 217 G N 0.525 109.440 108.800 0.192 0.000 2.403 217 G HA2 0.430 4.391 3.960 0.003 0.000 0.259 217 G HA3 0.430 4.391 3.960 0.003 0.000 0.259 217 G C -1.991 173.000 174.900 0.151 0.000 1.244 217 G CA -0.721 44.470 45.100 0.152 0.000 0.849 217 G HN 0.069 nan 8.290 nan 0.000 0.532 218 P HA 0.375 nan 4.420 nan 0.000 0.282 218 P C -0.589 176.698 177.300 -0.022 0.000 1.249 218 P CA -0.378 62.761 63.100 0.064 0.000 0.806 218 P CB 1.982 33.707 31.700 0.041 0.000 0.984 219 S N 1.354 117.075 115.700 0.034 0.000 2.556 219 S HA 0.434 4.905 4.470 0.003 0.000 0.271 219 S C -0.014 174.625 174.600 0.065 0.000 1.135 219 S CA -0.647 57.521 58.200 -0.054 0.000 0.858 219 S CB 1.081 64.154 63.200 -0.211 0.000 1.114 219 S HN 0.162 nan 8.310 nan 0.000 0.468 220 K N 2.078 122.501 120.400 0.038 0.000 2.440 220 K HA 0.317 4.639 4.320 0.003 0.000 0.206 220 K C -0.337 176.325 176.600 0.104 0.000 1.025 220 K CA -0.169 56.161 56.287 0.072 0.000 1.135 220 K CB -0.168 32.360 32.500 0.045 0.000 0.856 220 K HN 0.519 nan 8.250 nan 0.000 0.502 221 L N 1.774 123.086 121.223 0.149 0.000 2.325 221 L HA 0.279 4.621 4.340 0.003 0.000 0.284 221 L C -0.344 176.665 176.870 0.232 0.000 1.089 221 L CA -0.266 54.695 54.840 0.203 0.000 0.836 221 L CB 0.479 42.702 42.059 0.275 0.000 1.184 221 L HN 0.108 nan 8.230 nan 0.000 0.444 222 A N 6.756 129.676 122.820 0.166 0.000 2.409 222 A HA 0.537 4.859 4.320 0.003 0.000 0.267 222 A C -0.544 177.129 177.584 0.149 0.000 1.127 222 A CA -0.351 51.774 52.037 0.146 0.000 0.795 222 A CB -0.122 18.942 19.000 0.105 0.000 1.061 222 A HN 0.738 nan 8.150 nan 0.000 0.502 223 L N 2.960 124.274 121.223 0.151 0.000 2.307 223 L HA 0.336 4.678 4.340 0.003 0.000 0.284 223 L C 0.694 177.643 176.870 0.131 0.000 1.023 223 L CA -0.393 54.538 54.840 0.153 0.000 0.810 223 L CB 1.539 43.670 42.059 0.120 0.000 1.231 223 L HN 0.855 nan 8.230 nan 0.000 0.423 224 N N 1.256 120.011 118.700 0.091 0.000 2.415 224 N HA 0.010 4.752 4.740 0.003 0.000 0.250 224 N C 1.012 176.519 175.510 -0.004 0.000 1.127 224 N CA -0.161 52.902 53.050 0.021 0.000 0.945 224 N CB 0.920 39.381 38.487 -0.044 0.000 1.196 224 N HN 0.784 nan 8.380 nan 0.000 0.499 225 T N 1.625 116.240 114.554 0.102 0.000 3.035 225 T HA -0.110 4.242 4.350 0.003 0.000 0.268 225 T C 1.738 176.497 174.700 0.100 0.000 1.109 225 T CA 0.416 62.642 62.100 0.209 0.000 1.119 225 T CB -0.038 69.034 68.868 0.339 0.000 0.900 225 T HN 0.399 nan 8.240 nan 0.000 0.503 226 M N 1.212 120.811 119.600 -0.002 0.000 2.267 226 M HA 0.114 4.596 4.480 0.003 0.000 0.263 226 M C 2.102 178.298 176.300 -0.173 0.000 1.063 226 M CA 1.321 56.592 55.300 -0.048 0.000 1.090 226 M CB -0.477 32.096 32.600 -0.044 0.000 1.392 226 M HN 0.149 nan 8.290 nan 0.000 0.422 227 K N -1.061 119.103 120.400 -0.394 0.000 2.360 227 K HA -0.134 4.188 4.320 0.003 0.000 0.201 227 K C -0.663 175.531 176.600 -0.677 0.000 1.046 227 K CA 0.733 56.616 56.287 -0.673 0.000 0.940 227 K CB -0.052 31.775 32.500 -1.122 0.000 0.748 227 K HN 0.259 nan 8.250 nan 0.000 0.465 228 Y N 0.121 120.395 120.300 -0.044 0.000 2.328 228 Y HA 0.238 4.789 4.550 0.003 0.000 0.333 228 Y C -0.202 175.739 175.900 0.069 0.000 0.958 228 Y CA -1.893 56.194 58.100 -0.022 0.000 1.167 228 Y CB 0.732 39.089 38.460 -0.171 0.000 1.151 228 Y HN -0.170 nan 8.280 nan 0.000 0.470 229 N N 4.221 123.021 118.700 0.168 0.000 2.420 229 N HA 0.126 4.868 4.740 0.003 0.000 0.249 229 N C 0.838 176.414 175.510 0.109 0.000 1.033 229 N CA -0.299 52.810 53.050 0.099 0.000 0.944 229 N CB 0.725 39.243 38.487 0.051 0.000 1.113 229 N HN 0.840 nan 8.380 nan 0.000 0.502 230 I N 1.201 121.782 120.570 0.018 0.000 2.916 230 I HA -0.047 4.125 4.170 0.003 0.000 0.267 230 I C 1.649 177.730 176.117 -0.059 0.000 1.263 230 I CA 0.641 61.892 61.300 -0.082 0.000 1.471 230 I CB 0.090 37.814 38.000 -0.460 0.000 1.089 230 I HN 0.286 nan 8.210 nan 0.000 0.468 231 R N 1.352 121.835 120.500 -0.029 0.000 2.092 231 R HA -0.081 4.261 4.340 0.003 0.000 0.231 231 R C 1.036 177.347 176.300 0.019 0.000 1.119 231 R CA 1.580 57.672 56.100 -0.012 0.000 0.970 231 R CB -0.192 30.104 30.300 -0.008 0.000 0.864 231 R HN 0.479 nan 8.270 nan 0.000 0.440 232 D N -0.710 119.717 120.400 0.045 0.000 2.328 232 D HA 0.148 4.790 4.640 0.003 0.000 0.226 232 D C 0.319 176.685 176.300 0.109 0.000 1.066 232 D CA 0.565 54.608 54.000 0.072 0.000 0.861 232 D CB 0.843 41.688 40.800 0.075 0.000 0.912 232 D HN 0.338 nan 8.370 nan 0.000 0.521 233 G N -0.820 108.044 108.800 0.107 0.000 2.312 233 G HA2 0.275 4.237 3.960 0.003 0.000 0.322 233 G HA3 0.275 4.237 3.960 0.003 0.000 0.322 233 G C 0.293 175.291 174.900 0.163 0.000 1.645 233 G CA -0.440 44.748 45.100 0.146 0.000 0.919 233 G HN 0.050 nan 8.290 nan 0.000 0.699 234 G N -0.900 107.927 108.800 0.044 0.000 3.277 234 G HA2 0.436 4.398 3.960 0.003 0.000 0.243 234 G HA3 0.436 4.398 3.960 0.003 0.000 0.243 234 G C 0.427 175.221 174.900 -0.177 0.000 1.107 234 G CA 0.603 45.616 45.100 -0.144 0.000 0.771 234 G HN 0.960 nan 8.290 nan 0.000 0.544 235 c N -0.022 118.616 118.600 0.064 0.000 2.634 235 c HA 0.735 5.307 4.570 0.003 0.000 0.313 235 c C -0.163 174.154 174.090 0.377 0.000 1.198 235 c CA -0.851 55.443 56.329 -0.059 0.000 1.605 235 c CB 1.481 43.600 42.510 -0.651 0.000 2.196 235 c HN 0.332 nan 8.230 nan 0.000 0.486 236 M N 2.732 122.554 119.600 0.370 0.000 2.264 236 M HA 0.680 5.162 4.480 0.003 0.000 0.352 236 M C -0.995 175.570 176.300 0.443 0.000 1.173 236 M CA -0.057 55.370 55.300 0.211 0.000 1.075 236 M CB 0.583 33.098 32.600 -0.143 0.000 1.621 236 M HN 0.519 nan 8.290 nan 0.000 0.457 237 L N 3.893 125.230 121.223 0.191 0.000 2.330 237 L HA 0.604 4.946 4.340 0.003 0.000 0.271 237 L C -1.014 175.884 176.870 0.046 0.000 1.013 237 L CA -1.130 53.748 54.840 0.063 0.000 0.816 237 L CB 1.512 43.361 42.059 -0.350 0.000 1.287 237 L HN 0.516 nan 8.230 nan 0.000 0.435 238 L N 1.944 123.238 121.223 0.119 0.000 2.276 238 L HA 0.534 4.876 4.340 0.003 0.000 0.286 238 L C 0.099 177.048 176.870 0.133 0.000 1.061 238 L CA 0.358 55.279 54.840 0.135 0.000 0.807 238 L CB 0.956 43.132 42.059 0.196 0.000 1.177 238 L HN 0.782 nan 8.230 nan 0.000 0.429 239 S N 3.385 119.121 115.700 0.061 0.000 2.677 239 S HA 0.515 4.987 4.470 0.003 0.000 0.304 239 S C 0.748 175.378 174.600 0.051 0.000 1.108 239 S CA -0.844 57.392 58.200 0.060 0.000 0.944 239 S CB 1.402 64.584 63.200 -0.030 0.000 1.127 239 S HN 0.603 nan 8.310 nan 0.000 0.511 240 K N 0.042 120.466 120.400 0.040 0.000 2.218 240 K HA -0.134 4.187 4.320 0.003 0.000 0.205 240 K C 1.979 178.567 176.600 -0.021 0.000 1.046 240 K CA 1.827 58.109 56.287 -0.008 0.000 0.933 240 K CB -0.512 31.977 32.500 -0.019 0.000 0.728 240 K HN 0.780 nan 8.250 nan 0.000 0.454 241 T N -0.130 114.416 114.554 -0.013 0.000 3.031 241 T HA -0.009 4.343 4.350 0.003 0.000 0.254 241 T C 0.430 175.126 174.700 -0.006 0.000 1.060 241 T CA -0.077 62.013 62.100 -0.016 0.000 1.135 241 T CB 0.225 69.082 68.868 -0.019 0.000 0.896 241 T HN 0.365 nan 8.240 nan 0.000 0.472 242 R N -0.626 119.876 120.500 0.003 0.000 2.774 242 R HA 0.442 4.784 4.340 0.003 0.000 0.279 242 R C -2.097 174.221 176.300 0.029 0.000 1.022 242 R CA -1.032 55.080 56.100 0.020 0.000 0.855 242 R CB -0.024 30.286 30.300 0.018 0.000 1.279 242 R HN 0.064 nan 8.270 nan 0.000 0.485 243 L N 1.523 122.779 121.223 0.055 0.000 2.380 243 L HA 0.415 4.757 4.340 0.003 0.000 0.273 243 L C -0.303 176.602 176.870 0.058 0.000 1.138 243 L CA 0.675 55.535 54.840 0.033 0.000 0.832 243 L CB 0.684 42.758 42.059 0.025 0.000 1.124 243 L HN 0.627 nan 8.230 nan 0.000 0.454 244 D N 1.323 121.709 120.400 -0.022 0.000 2.645 244 D HA 0.320 4.962 4.640 0.003 0.000 0.228 244 D C -0.931 175.322 176.300 -0.078 0.000 1.148 244 D CA -0.518 53.491 54.000 0.015 0.000 0.860 244 D CB 1.576 42.370 40.800 -0.010 0.000 1.548 244 D HN 0.523 nan 8.370 nan 0.000 0.460 245 N N 1.680 120.367 118.700 -0.020 0.000 2.495 245 N HA 0.536 5.278 4.740 0.003 0.000 0.280 245 N C -0.851 174.751 175.510 0.154 0.000 1.168 245 N CA -0.295 52.779 53.050 0.040 0.000 0.978 245 N CB 2.040 40.601 38.487 0.122 0.000 1.191 245 N HN 0.376 nan 8.380 nan 0.000 0.497 246 D N -0.939 119.625 120.400 0.273 0.000 2.671 246 D HA 0.168 4.810 4.640 0.003 0.000 0.273 246 D C -1.266 175.281 176.300 0.410 0.000 1.264 246 D CA -0.578 53.604 54.000 0.304 0.000 0.788 246 D CB 1.510 42.449 40.800 0.232 0.000 1.324 246 D HN 0.485 nan 8.370 nan 0.000 0.424 247 N N 0.899 119.817 118.700 0.363 0.000 2.365 247 N HA -0.066 4.675 4.740 0.003 0.000 0.265 247 N C 1.150 176.922 175.510 0.436 0.000 1.288 247 N CA 0.226 53.460 53.050 0.307 0.000 0.869 247 N CB 0.218 38.855 38.487 0.250 0.000 1.071 247 N HN 0.361 nan 8.380 nan 0.000 0.480 248 c N 2.170 120.875 118.600 0.175 0.000 2.413 248 c HA -0.106 4.465 4.570 0.003 0.000 0.292 248 c C 1.904 176.054 174.090 0.099 0.000 1.435 248 c CA 0.444 56.754 56.329 -0.033 0.000 1.791 248 c CB -1.104 41.283 42.510 -0.204 0.000 1.784 248 c HN 0.775 nan 8.230 nan 0.000 0.548 249 D N -0.060 120.458 120.400 0.197 0.000 2.367 249 D HA 0.036 4.678 4.640 0.003 0.000 0.207 249 D C 0.880 177.313 176.300 0.221 0.000 1.034 249 D CA 0.268 54.367 54.000 0.165 0.000 0.861 249 D CB 0.089 40.951 40.800 0.103 0.000 0.943 249 D HN 0.381 nan 8.370 nan 0.000 0.515 250 K N -0.011 120.596 120.400 0.345 0.000 2.319 250 K HA 0.255 4.577 4.320 0.003 0.000 0.265 250 K C -0.395 176.330 176.600 0.209 0.000 1.000 250 K CA -0.027 56.353 56.287 0.155 0.000 0.943 250 K CB 1.141 33.661 32.500 0.034 0.000 0.950 250 K HN -0.090 nan 8.250 nan 0.000 0.485 251 S N 2.345 117.934 115.700 -0.185 0.000 2.410 251 S HA 0.381 4.853 4.470 0.003 0.000 0.304 251 S C -0.908 173.336 174.600 -0.594 0.000 1.095 251 S CA -0.590 57.542 58.200 -0.114 0.000 1.089 251 S CB -0.040 63.104 63.200 -0.093 0.000 0.968 251 S HN 0.298 nan 8.310 nan 0.000 0.480 252 F N 1.641 121.542 119.950 -0.082 0.000 2.598 252 F HA 0.523 5.051 4.527 0.002 0.000 0.327 252 F C 0.380 176.113 175.800 -0.111 0.000 1.057 252 F CA -1.479 56.296 58.000 -0.375 0.000 0.957 252 F CB 0.656 39.050 39.000 -1.010 0.000 1.278 252 F HN 0.235 nan 8.300 nan 0.000 0.484 253 I N 1.875 122.488 120.570 0.071 0.000 2.752 253 I HA -0.093 4.079 4.170 0.003 0.000 0.289 253 I C -0.066 176.250 176.117 0.331 0.000 1.197 253 I CA -0.318 61.091 61.300 0.181 0.000 1.432 253 I CB -0.440 37.671 38.000 0.185 0.000 1.359 253 I HN 0.497 nan 8.210 nan 0.000 0.571 254 c N 7.606 126.384 118.600 0.297 0.000 2.576 254 c HA 0.401 4.972 4.570 0.003 0.000 0.401 254 c C 0.800 175.031 174.090 0.235 0.000 1.314 254 c CA -0.882 55.606 56.329 0.266 0.000 1.855 254 c CB -0.355 42.226 42.510 0.118 0.000 2.537 254 c HN 0.660 nan 8.230 nan 0.000 0.578 255 I N 3.425 124.114 120.570 0.200 0.000 2.330 255 I HA 0.375 4.547 4.170 0.003 0.000 0.289 255 I C -0.445 175.679 176.117 0.012 0.000 1.001 255 I CA -0.024 61.249 61.300 -0.044 0.000 1.193 255 I CB 0.254 38.143 38.000 -0.184 0.000 1.345 255 I HN 0.746 nan 8.210 nan 0.000 0.461 256 c N 6.289 124.893 118.600 0.007 0.000 2.330 256 c HA 0.731 5.303 4.570 0.003 0.000 0.344 256 c C 0.872 174.986 174.090 0.041 0.000 1.273 256 c CA -0.456 55.913 56.329 0.067 0.000 1.879 256 c CB 0.070 42.679 42.510 0.165 0.000 2.376 256 c HN 0.902 nan 8.230 nan 0.000 0.534 257 G N 1.940 110.742 108.800 0.004 0.000 2.441 257 G HA2 0.679 4.641 3.960 0.003 0.000 0.334 257 G HA3 0.679 4.641 3.960 0.003 0.000 0.334 257 G C -1.315 173.541 174.900 -0.073 0.000 1.161 257 G CA -0.436 44.606 45.100 -0.097 0.000 0.935 257 G HN 0.759 nan 8.290 nan 0.000 0.488 258 K N 0.915 121.256 120.400 -0.098 0.000 2.615 258 K HA 0.261 4.583 4.320 0.003 0.000 0.249 258 K C -0.093 176.411 176.600 -0.159 0.000 0.977 258 K CA -0.677 55.545 56.287 -0.107 0.000 0.833 258 K CB 1.620 34.064 32.500 -0.093 0.000 1.208 258 K HN 0.550 nan 8.250 nan 0.000 0.443 259 R N 2.546 122.934 120.500 -0.185 0.000 2.734 259 R HA 0.059 4.401 4.340 0.003 0.000 0.266 259 R C 1.057 177.224 176.300 -0.222 0.000 1.044 259 R CA -0.432 55.551 56.100 -0.194 0.000 1.128 259 R CB 0.397 30.590 30.300 -0.178 0.000 1.010 259 R HN 0.428 nan 8.270 nan 0.000 0.461 260 L N 1.841 122.952 121.223 -0.188 0.000 2.313 260 L HA -0.099 4.242 4.340 0.003 0.000 0.214 260 L C 1.082 177.758 176.870 -0.323 0.000 1.119 260 L CA 1.606 56.336 54.840 -0.183 0.000 0.809 260 L CB -0.651 41.360 42.059 -0.080 0.000 0.933 260 L HN 0.664 nan 8.230 nan 0.000 0.449 261 D N -0.880 119.319 120.400 -0.335 0.000 2.413 261 D HA -0.021 4.621 4.640 0.003 0.000 0.237 261 D C 0.595 176.395 176.300 -0.833 0.000 1.171 261 D CA -0.080 53.642 54.000 -0.464 0.000 0.839 261 D CB -0.416 40.338 40.800 -0.077 0.000 0.950 261 D HN 0.130 nan 8.370 nan 0.000 0.499 262 K N 0.653 120.503 120.400 -0.915 0.000 2.263 262 K HA 0.436 4.758 4.320 0.003 0.000 0.272 262 K C -1.500 174.627 176.600 -0.789 0.000 1.033 262 K CA -0.591 55.306 56.287 -0.649 0.000 0.884 262 K CB 0.421 32.717 32.500 -0.340 0.000 1.107 262 K HN -0.097 nan 8.250 nan 0.000 0.460 263 F N 3.422 123.323 119.950 -0.081 0.000 2.576 263 F HA 0.434 4.963 4.527 0.003 0.000 0.313 263 F C -1.653 174.070 175.800 -0.129 0.000 1.078 263 F CA -2.271 55.678 58.000 -0.085 0.000 0.921 263 F CB 1.247 40.217 39.000 -0.050 0.000 1.232 263 F HN 0.507 nan 8.300 nan 0.000 0.459 264 P HA 0.158 nan 4.420 nan 0.000 0.268 264 P C -1.113 176.177 177.300 -0.018 0.000 1.208 264 P CA 0.168 63.214 63.100 -0.090 0.000 0.777 264 P CB 0.395 32.068 31.700 -0.046 0.000 0.875 265 H N 0.000 119.089 119.070 0.032 0.000 2.539 265 H HA 0.000 4.558 4.556 0.003 0.000 0.296 265 H CA 0.000 56.062 56.048 0.023 0.000 1.023 265 H CB 0.000 29.776 29.762 0.024 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496