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 1jzi_1_B DATA FIRST_RESID 201 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.584 177.584 0.001 0.000 1.274 201 A CA 0.000 52.038 52.037 0.003 0.000 0.836 201 A CB 0.000 19.008 19.000 0.013 0.000 0.831 202 E N 0.265 120.472 120.200 0.010 0.000 2.217 202 E HA 0.284 4.633 4.350 -0.002 0.000 0.279 202 E C -0.297 176.329 176.600 0.043 0.000 1.068 202 E CA 0.037 56.438 56.400 0.001 0.000 0.882 202 E CB 0.720 30.421 29.700 0.003 0.000 1.039 202 E HN 0.543 nan 8.360 nan 0.000 0.418 203 c N 2.868 121.447 118.600 -0.034 0.000 2.647 203 c HA 0.235 4.804 4.570 -0.002 0.000 0.296 203 c C 0.418 174.228 174.090 -0.466 0.000 1.403 203 c CA -0.326 55.985 56.329 -0.030 0.000 1.781 203 c CB -1.389 41.095 42.510 -0.044 0.000 2.464 203 c HN 0.612 nan 8.230 nan 0.000 0.559 204 S N -0.929 114.438 115.700 -0.555 0.000 2.565 204 S HA 0.755 5.224 4.470 -0.002 0.000 0.269 204 S C -1.499 172.771 174.600 -0.551 0.000 1.153 204 S CA -0.591 57.105 58.200 -0.840 0.000 0.835 204 S CB 1.799 64.700 63.200 -0.498 0.000 1.122 204 S HN 0.199 nan 8.310 nan 0.000 0.462 205 V N 1.085 120.663 119.914 -0.561 0.000 2.733 205 V HA 0.570 4.689 4.120 -0.002 0.000 0.306 205 V C -2.022 173.889 176.094 -0.305 0.000 1.084 205 V CA -0.567 61.555 62.300 -0.297 0.000 0.905 205 V CB 2.066 33.801 31.823 -0.148 0.000 1.010 205 V HN 1.030 nan 8.190 nan 0.000 0.424 206 D N 6.616 126.894 120.400 -0.204 0.000 2.317 206 D HA 0.556 5.195 4.640 -0.002 0.000 0.234 206 D C -0.317 175.896 176.300 -0.146 0.000 1.112 206 D CA 0.405 54.303 54.000 -0.170 0.000 0.840 206 D CB 1.334 42.066 40.800 -0.112 0.000 1.078 206 D HN 0.496 nan 8.370 nan 0.000 0.486 207 I N 1.701 122.171 120.570 -0.167 0.000 2.509 207 I HA 0.278 4.447 4.170 -0.002 0.000 0.293 207 I C 0.032 176.154 176.117 0.008 0.000 1.020 207 I CA -0.846 60.385 61.300 -0.115 0.000 1.088 207 I CB 1.792 39.627 38.000 -0.276 0.000 1.267 207 I HN -0.015 nan 8.210 nan 0.000 0.430 208 Q N 3.310 123.166 119.800 0.093 0.000 2.342 208 Q HA 0.640 4.979 4.340 -0.002 0.000 0.267 208 Q C -0.357 175.748 176.000 0.174 0.000 1.038 208 Q CA -0.810 55.061 55.803 0.113 0.000 0.832 208 Q CB 2.835 31.609 28.738 0.060 0.000 1.323 208 Q HN 0.850 nan 8.270 nan 0.000 0.448 209 G N 1.907 110.730 108.800 0.038 0.000 2.574 209 G HA2 0.409 4.369 3.960 -0.002 0.000 0.306 209 G HA3 0.409 4.369 3.960 -0.002 0.000 0.306 209 G C -0.713 173.981 174.900 -0.343 0.000 1.334 209 G CA -0.455 44.469 45.100 -0.294 0.000 0.954 209 G HN 0.627 nan 8.290 nan 0.000 0.500 210 N N 0.663 119.198 118.700 -0.275 0.000 2.643 210 N HA 0.292 5.032 4.740 -0.002 0.000 0.305 210 N C 0.227 175.714 175.510 -0.038 0.000 1.283 210 N CA -0.945 52.016 53.050 -0.149 0.000 0.946 210 N CB 0.894 39.346 38.487 -0.060 0.000 1.149 210 N HN 0.124 nan 8.380 nan 0.000 0.600 211 D N -0.923 119.491 120.400 0.023 0.000 2.348 211 D HA -0.065 4.574 4.640 -0.002 0.000 0.216 211 D C 0.359 176.651 176.300 -0.013 0.000 0.970 211 D CA 0.943 54.968 54.000 0.041 0.000 0.889 211 D CB -0.019 40.814 40.800 0.055 0.000 0.912 211 D HN 0.577 nan 8.370 nan 0.000 0.524 212 Q N -0.393 119.381 119.800 -0.043 0.000 2.222 212 Q HA 0.253 4.592 4.340 -0.002 0.000 0.206 212 Q C 0.175 176.098 176.000 -0.128 0.000 0.877 212 Q CA -0.239 55.525 55.803 -0.065 0.000 0.958 212 Q CB 0.207 28.917 28.738 -0.047 0.000 1.075 212 Q HN 0.140 nan 8.270 nan 0.000 0.483 213 M N 0.837 120.325 119.600 -0.187 0.000 2.297 213 M HA -0.272 4.207 4.480 -0.002 0.000 0.200 213 M C -1.003 175.082 176.300 -0.358 0.000 0.414 213 M CA 0.952 56.034 55.300 -0.363 0.000 0.449 213 M CB -1.516 30.832 32.600 -0.421 0.000 1.436 213 M HN 0.260 nan 8.290 nan 0.000 0.912 214 Q N -0.425 119.180 119.800 -0.326 0.000 2.353 214 Q HA 0.706 5.045 4.340 -0.002 0.000 0.268 214 Q C -0.901 174.972 176.000 -0.213 0.000 1.045 214 Q CA -0.759 54.917 55.803 -0.211 0.000 0.811 214 Q CB 2.060 30.748 28.738 -0.083 0.000 1.305 214 Q HN 0.175 nan 8.270 nan 0.000 0.447 215 F N 1.958 121.880 119.950 -0.046 0.000 2.397 215 F HA 0.194 4.720 4.527 -0.001 0.000 0.331 215 F C 1.182 177.007 175.800 0.043 0.000 1.090 215 F CA -1.215 56.797 58.000 0.020 0.000 1.065 215 F CB 1.006 40.114 39.000 0.181 0.000 1.184 215 F HN 0.556 nan 8.300 nan 0.000 0.499 216 N N 0.073 118.930 118.700 0.261 0.000 2.362 216 N HA 0.010 4.749 4.740 -0.002 0.000 0.204 216 N C -0.223 175.369 175.510 0.136 0.000 1.166 216 N CA 0.207 53.344 53.050 0.145 0.000 0.831 216 N CB 0.272 38.810 38.487 0.086 0.000 1.008 216 N HN 0.496 nan 8.380 nan 0.000 0.472 217 T N -0.331 114.344 114.554 0.202 0.000 2.942 217 T HA 0.298 4.647 4.350 -0.002 0.000 0.327 217 T C -0.770 174.145 174.700 0.358 0.000 1.360 217 T CA -0.828 61.392 62.100 0.201 0.000 1.055 217 T CB 0.705 69.641 68.868 0.113 0.000 1.261 217 T HN 0.354 nan 8.240 nan 0.000 0.485 218 N N 1.633 120.519 118.700 0.311 0.000 2.159 218 N HA 0.448 5.187 4.740 -0.002 0.000 0.217 218 N C -0.076 175.602 175.510 0.280 0.000 1.223 218 N CA -0.636 52.583 53.050 0.281 0.000 0.896 218 N CB 1.444 40.015 38.487 0.140 0.000 1.064 218 N HN 0.592 nan 8.380 nan 0.000 0.518 219 A N 1.228 124.257 122.820 0.349 0.000 2.465 219 A HA 0.618 4.937 4.320 -0.002 0.000 0.292 219 A C -1.381 176.371 177.584 0.278 0.000 1.041 219 A CA -0.554 51.666 52.037 0.307 0.000 0.718 219 A CB 1.234 20.333 19.000 0.165 0.000 1.266 219 A HN 0.169 nan 8.150 nan 0.000 0.403 220 I N 1.752 122.505 120.570 0.304 0.000 2.465 220 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 220 I C -0.362 175.809 176.117 0.090 0.000 1.014 220 I CA -0.401 60.997 61.300 0.163 0.000 1.093 220 I CB 2.580 40.660 38.000 0.133 0.000 1.267 220 I HN 0.574 nan 8.210 nan 0.000 0.431 221 T N 5.444 120.016 114.554 0.030 0.000 2.809 221 T HA 0.351 4.700 4.350 -0.002 0.000 0.296 221 T C -0.218 174.417 174.700 -0.108 0.000 1.015 221 T CA -0.411 61.682 62.100 -0.011 0.000 0.954 221 T CB 1.378 70.260 68.868 0.024 0.000 0.950 221 T HN 0.145 nan 8.240 nan 0.000 0.450 222 V N 4.162 123.942 119.914 -0.224 0.000 2.432 222 V HA 0.178 4.297 4.120 -0.002 0.000 0.271 222 V C 0.692 176.705 176.094 -0.134 0.000 1.046 222 V CA -0.797 61.285 62.300 -0.364 0.000 0.945 222 V CB 1.031 32.514 31.823 -0.567 0.000 0.992 222 V HN 0.807 nan 8.190 nan 0.000 0.471 223 D N 4.788 125.155 120.400 -0.054 0.000 2.425 223 D HA 0.010 4.649 4.640 -0.002 0.000 0.247 223 D C 1.325 177.615 176.300 -0.016 0.000 1.147 223 D CA -0.171 53.822 54.000 -0.011 0.000 0.879 223 D CB 1.134 41.945 40.800 0.019 0.000 1.179 223 D HN 0.728 nan 8.370 nan 0.000 0.456 224 K N 1.391 121.785 120.400 -0.009 0.000 2.360 224 K HA -0.135 4.184 4.320 -0.002 0.000 0.201 224 K C 1.330 177.930 176.600 -0.001 0.000 1.046 224 K CA 1.138 57.423 56.287 -0.004 0.000 0.945 224 K CB -0.079 32.424 32.500 0.005 0.000 0.750 224 K HN 0.265 nan 8.250 nan 0.000 0.464 225 S N 0.312 116.013 115.700 0.001 0.000 2.481 225 S HA -0.003 4.466 4.470 -0.002 0.000 0.231 225 S C 0.899 175.498 174.600 -0.002 0.000 0.996 225 S CA -0.048 58.152 58.200 0.000 0.000 0.942 225 S CB -0.622 62.578 63.200 0.001 0.000 0.768 225 S HN 0.342 nan 8.310 nan 0.000 0.520 226 c N 4.328 122.928 118.600 0.000 0.000 2.576 226 c HA 0.340 4.909 4.570 -0.002 0.000 0.401 226 c C 2.036 176.116 174.090 -0.017 0.000 1.314 226 c CA -0.845 55.483 56.329 -0.001 0.000 1.855 226 c CB 0.440 42.971 42.510 0.035 0.000 2.537 226 c HN 0.604 nan 8.230 nan 0.000 0.578 227 K N 2.285 122.669 120.400 -0.026 0.000 2.243 227 K HA 0.052 4.371 4.320 -0.002 0.000 0.201 227 K C 0.261 176.829 176.600 -0.054 0.000 1.051 227 K CA 0.913 57.183 56.287 -0.029 0.000 0.970 227 K CB 0.436 32.921 32.500 -0.025 0.000 0.755 227 K HN 0.762 nan 8.250 nan 0.000 0.465 228 Q N -0.555 119.196 119.800 -0.082 0.000 2.456 228 Q HA 0.478 4.817 4.340 -0.002 0.000 0.284 228 Q C -1.911 173.985 176.000 -0.173 0.000 1.061 228 Q CA -0.886 54.823 55.803 -0.157 0.000 0.799 228 Q CB 2.341 30.994 28.738 -0.141 0.000 1.445 228 Q HN 0.073 nan 8.270 nan 0.000 0.411 229 F N 0.237 119.822 119.950 -0.609 0.000 2.556 229 F HA 0.519 5.045 4.527 -0.002 0.000 0.314 229 F C -1.045 174.405 175.800 -0.582 0.000 1.106 229 F CA -0.212 57.425 58.000 -0.606 0.000 0.911 229 F CB 2.183 40.741 39.000 -0.736 0.000 1.190 229 F HN 0.338 nan 8.300 nan 0.000 0.448 230 T N 5.021 119.008 114.554 -0.945 0.000 2.807 230 T HA 0.588 4.937 4.350 -0.002 0.000 0.279 230 T C -1.147 173.074 174.700 -0.798 0.000 0.993 230 T CA -0.580 61.125 62.100 -0.658 0.000 0.970 230 T CB 1.621 70.213 68.868 -0.460 0.000 0.950 230 T HN 0.326 nan 8.240 nan 0.000 0.441 231 V N 4.584 124.155 119.914 -0.571 0.000 2.357 231 V HA 0.380 4.499 4.120 -0.002 0.000 0.284 231 V C -0.301 175.517 176.094 -0.460 0.000 1.018 231 V CA -1.020 60.876 62.300 -0.672 0.000 0.841 231 V CB 1.263 32.407 31.823 -1.131 0.000 0.991 231 V HN 0.779 nan 8.190 nan 0.000 0.437 232 N N 4.813 123.284 118.700 -0.382 0.000 2.589 232 N HA 0.335 5.074 4.740 -0.002 0.000 0.232 232 N C -0.703 174.695 175.510 -0.187 0.000 1.015 232 N CA -0.384 52.524 53.050 -0.237 0.000 0.931 232 N CB 1.929 40.298 38.487 -0.195 0.000 1.150 232 N HN 0.510 nan 8.380 nan 0.000 0.512 233 L N 2.182 123.328 121.223 -0.129 0.000 2.326 233 L HA 0.443 4.782 4.340 -0.002 0.000 0.278 233 L C 0.183 177.081 176.870 0.047 0.000 1.092 233 L CA -0.051 54.775 54.840 -0.022 0.000 0.810 233 L CB 0.913 43.015 42.059 0.072 0.000 1.153 233 L HN 0.481 nan 8.230 nan 0.000 0.439 234 S N 2.827 118.577 115.700 0.084 0.000 2.569 234 S HA 0.479 4.948 4.470 -0.002 0.000 0.280 234 S C -0.961 173.745 174.600 0.176 0.000 1.111 234 S CA -0.753 57.514 58.200 0.111 0.000 0.887 234 S CB 1.412 64.650 63.200 0.063 0.000 1.095 234 S HN 0.743 nan 8.310 nan 0.000 0.476 235 H N 2.905 122.033 119.070 0.097 0.000 2.697 235 H HA 0.415 4.970 4.556 -0.002 0.000 0.270 235 H C -2.255 173.115 175.328 0.071 0.000 1.188 235 H CA -2.139 53.978 56.048 0.115 0.000 1.322 235 H CB 1.623 31.452 29.762 0.110 0.000 1.405 235 H HN 0.503 nan 8.280 nan 0.000 0.502 236 P HA 0.048 nan 4.420 nan 0.000 0.242 236 P C 0.844 178.259 177.300 0.192 0.000 1.197 236 P CA 0.157 63.353 63.100 0.160 0.000 0.765 236 P CB 0.406 32.155 31.700 0.082 0.000 0.936 237 G N 0.722 109.752 108.800 0.384 0.000 2.588 237 G HA2 0.055 4.014 3.960 -0.002 0.000 0.281 237 G HA3 0.055 4.014 3.960 -0.002 0.000 0.281 237 G C 0.397 175.386 174.900 0.149 0.000 1.236 237 G CA -0.239 45.036 45.100 0.291 0.000 0.969 237 G HN 0.028 nan 8.290 nan 0.000 0.504 238 N N -1.465 117.281 118.700 0.077 0.000 2.171 238 N HA 0.129 4.868 4.740 -0.002 0.000 0.212 238 N C 0.048 175.540 175.510 -0.029 0.000 1.184 238 N CA -0.256 52.797 53.050 0.006 0.000 0.888 238 N CB 0.109 38.604 38.487 0.014 0.000 1.038 238 N HN 0.122 nan 8.380 nan 0.000 0.517 239 L N 2.712 123.919 121.223 -0.026 0.000 2.312 239 L HA 0.481 4.820 4.340 -0.002 0.000 0.281 239 L C -1.893 174.896 176.870 -0.135 0.000 1.070 239 L CA -1.472 53.337 54.840 -0.051 0.000 0.805 239 L CB 1.010 43.060 42.059 -0.015 0.000 1.174 239 L HN 0.009 nan 8.230 nan 0.000 0.434 240 P HA -0.002 nan 4.420 nan 0.000 0.270 240 P C 0.343 177.579 177.300 -0.106 0.000 1.223 240 P CA -0.298 62.743 63.100 -0.097 0.000 0.785 240 P CB 1.078 32.756 31.700 -0.037 0.000 0.923 241 K N 2.219 122.572 120.400 -0.079 0.000 2.152 241 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 241 K C 1.707 178.366 176.600 0.099 0.000 1.048 241 K CA 2.067 58.339 56.287 -0.026 0.000 0.933 241 K CB -0.418 32.099 32.500 0.027 0.000 0.721 241 K HN 0.571 nan 8.250 nan 0.000 0.447 242 N N -0.541 118.236 118.700 0.128 0.000 2.494 242 N HA -0.098 4.641 4.740 -0.002 0.000 0.182 242 N C 1.409 177.108 175.510 0.314 0.000 1.076 242 N CA 0.836 54.035 53.050 0.248 0.000 0.908 242 N CB 0.327 38.904 38.487 0.151 0.000 0.967 242 N HN 0.141 nan 8.380 nan 0.000 0.449 243 V N -4.146 115.849 119.914 0.135 0.000 3.572 243 V HA 0.385 4.504 4.120 -0.002 0.000 0.260 243 V C 0.859 176.869 176.094 -0.139 0.000 1.324 243 V CA -0.021 62.344 62.300 0.109 0.000 1.068 243 V CB 0.513 32.373 31.823 0.061 0.000 0.837 243 V HN 0.232 nan 8.190 nan 0.000 0.450 244 M N 2.288 121.671 119.600 -0.361 0.000 3.859 244 M HA 0.639 5.118 4.480 -0.002 0.000 0.494 244 M C 0.363 176.229 176.300 -0.723 0.000 1.804 244 M CA -0.365 54.630 55.300 -0.507 0.000 0.670 244 M CB 0.136 32.629 32.600 -0.178 0.000 1.466 244 M HN 0.355 nan 8.290 nan 0.000 0.548 245 G N 0.546 108.785 108.800 -0.934 0.000 2.491 245 G HA2 0.425 4.385 3.960 -0.002 0.000 0.242 245 G HA3 0.425 4.385 3.960 -0.002 0.000 0.242 245 G C -0.909 173.777 174.900 -0.358 0.000 1.266 245 G CA 0.014 44.866 45.100 -0.412 0.000 0.844 245 G HN 0.581 nan 8.290 nan 0.000 0.571 246 H N 0.471 119.656 119.070 0.191 0.000 2.806 246 H HA 0.401 4.956 4.556 -0.002 0.000 0.367 246 H C -0.250 175.260 175.328 0.304 0.000 1.136 246 H CA -0.892 55.286 56.048 0.217 0.000 1.178 246 H CB 2.297 32.120 29.762 0.100 0.000 1.718 246 H HN 0.712 nan 8.280 nan 0.000 0.540 247 N N 0.442 119.443 118.700 0.501 0.000 2.571 247 N HA 0.211 4.950 4.740 -0.002 0.000 0.273 247 N C -1.610 174.232 175.510 0.554 0.000 1.340 247 N CA -0.981 52.345 53.050 0.460 0.000 0.789 247 N CB 1.750 40.462 38.487 0.374 0.000 1.514 247 N HN 0.601 nan 8.380 nan 0.000 0.499 248 W N 1.461 122.911 121.300 0.251 0.000 2.424 248 W HA 0.675 5.334 4.660 -0.001 0.000 0.318 248 W C -1.792 174.740 176.519 0.022 0.000 1.016 248 W CA -0.543 56.884 57.345 0.137 0.000 1.268 248 W CB 0.973 30.429 29.460 -0.006 0.000 1.297 248 W HN 0.359 nan 8.180 nan 0.000 0.428 249 V N 7.630 127.245 119.914 -0.498 0.000 2.495 249 V HA 0.483 4.602 4.120 -0.002 0.000 0.298 249 V C -0.820 174.518 176.094 -1.260 0.000 1.031 249 V CA -1.044 60.846 62.300 -0.683 0.000 0.871 249 V CB 1.410 32.876 31.823 -0.596 0.000 0.988 249 V HN 0.407 nan 8.190 nan 0.000 0.432 250 L N 4.880 125.588 121.223 -0.857 0.000 2.341 250 L HA 0.921 5.260 4.340 -0.002 0.000 0.278 250 L C 0.007 176.713 176.870 -0.273 0.000 1.005 250 L CA 0.569 54.994 54.840 -0.692 0.000 0.818 250 L CB 1.869 43.522 42.059 -0.676 0.000 1.259 250 L HN 0.951 nan 8.230 nan 0.000 0.418 251 S N 0.965 116.650 115.700 -0.025 0.000 2.656 251 S HA 0.687 5.156 4.470 -0.002 0.000 0.273 251 S C -0.434 174.325 174.600 0.266 0.000 1.168 251 S CA -0.217 58.078 58.200 0.157 0.000 0.817 251 S CB 0.958 64.314 63.200 0.260 0.000 1.146 251 S HN 0.861 nan 8.310 nan 0.000 0.475 252 T N -0.970 113.715 114.554 0.220 0.000 2.860 252 T HA 0.603 4.952 4.350 -0.002 0.000 0.299 252 T C 1.682 176.409 174.700 0.045 0.000 1.045 252 T CA -0.199 61.959 62.100 0.098 0.000 1.071 252 T CB 0.508 69.366 68.868 -0.017 0.000 0.985 252 T HN 1.380 nan 8.240 nan 0.000 0.537 253 A N 1.761 124.558 122.820 -0.037 0.000 1.917 253 A HA 0.069 4.388 4.320 -0.002 0.000 0.219 253 A C 2.654 180.205 177.584 -0.055 0.000 1.182 253 A CA 1.993 54.006 52.037 -0.040 0.000 0.633 253 A CB -1.555 17.403 19.000 -0.070 0.000 0.819 253 A HN 1.291 nan 8.150 nan 0.000 0.448 254 A N -0.654 122.132 122.820 -0.057 0.000 2.019 254 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 254 A C 1.608 179.166 177.584 -0.043 0.000 1.164 254 A CA 1.803 53.808 52.037 -0.052 0.000 0.644 254 A CB -0.370 18.601 19.000 -0.048 0.000 0.805 254 A HN 0.446 nan 8.150 nan 0.000 0.449 255 D N -1.297 119.092 120.400 -0.019 0.000 2.354 255 D HA 0.024 4.663 4.640 -0.002 0.000 0.209 255 D C 1.693 177.973 176.300 -0.032 0.000 1.015 255 D CA 0.428 54.426 54.000 -0.004 0.000 0.867 255 D CB -0.139 40.686 40.800 0.041 0.000 0.933 255 D HN 0.549 nan 8.370 nan 0.000 0.520 256 M N 0.420 119.964 119.600 -0.094 0.000 2.082 256 M HA -0.330 4.150 4.480 -0.002 0.000 0.258 256 M C 2.088 178.138 176.300 -0.416 0.000 1.071 256 M CA 1.750 56.832 55.300 -0.362 0.000 1.103 256 M CB 0.087 32.397 32.600 -0.484 0.000 1.307 256 M HN -0.183 nan 8.290 nan 0.000 0.409 257 Q N 0.153 119.791 119.800 -0.269 0.000 2.135 257 Q HA -0.094 4.246 4.340 -0.002 0.000 0.204 257 Q C 1.865 177.782 176.000 -0.138 0.000 0.981 257 Q CA 2.326 58.006 55.803 -0.205 0.000 0.856 257 Q CB -1.003 27.651 28.738 -0.140 0.000 0.902 257 Q HN 0.716 nan 8.270 nan 0.000 0.425 258 G N -0.925 107.817 108.800 -0.096 0.000 2.402 258 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.216 258 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.216 258 G C 1.448 176.330 174.900 -0.031 0.000 1.162 258 G CA 0.951 46.021 45.100 -0.050 0.000 0.777 258 G HN 0.311 nan 8.290 nan 0.000 0.539 259 V N 0.514 120.417 119.914 -0.019 0.000 2.343 259 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 259 V C 3.025 179.150 176.094 0.052 0.000 1.051 259 V CA 1.445 63.780 62.300 0.058 0.000 1.036 259 V CB -0.348 31.595 31.823 0.199 0.000 0.654 259 V HN 0.242 nan 8.190 nan 0.000 0.451 260 V N -0.119 119.762 119.914 -0.055 0.000 2.343 260 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 260 V C 2.567 178.645 176.094 -0.026 0.000 1.051 260 V CA 2.638 64.909 62.300 -0.047 0.000 1.036 260 V CB -0.985 30.725 31.823 -0.188 0.000 0.654 260 V HN 0.611 nan 8.190 nan 0.000 0.451 261 T N -0.395 114.132 114.554 -0.046 0.000 2.674 261 T HA -0.186 4.163 4.350 -0.002 0.000 0.265 261 T C 1.660 176.355 174.700 -0.008 0.000 1.039 261 T CA 1.704 63.784 62.100 -0.033 0.000 1.150 261 T CB -0.381 68.463 68.868 -0.040 0.000 0.864 261 T HN 0.448 nan 8.240 nan 0.000 0.427 262 D N 0.689 121.090 120.400 0.001 0.000 2.264 262 D HA 0.015 4.654 4.640 -0.002 0.000 0.208 262 D C 2.280 178.600 176.300 0.033 0.000 0.966 262 D CA 0.816 54.823 54.000 0.012 0.000 0.864 262 D CB -0.574 40.232 40.800 0.010 0.000 0.933 262 D HN 0.481 nan 8.370 nan 0.000 0.499 263 G N 0.674 109.507 108.800 0.054 0.000 2.402 263 G HA2 -0.217 3.743 3.960 -0.002 0.000 0.216 263 G HA3 -0.217 3.743 3.960 -0.002 0.000 0.216 263 G C 1.678 176.669 174.900 0.151 0.000 1.162 263 G CA 0.337 45.498 45.100 0.102 0.000 0.777 263 G HN 0.184 nan 8.290 nan 0.000 0.539 264 M N 0.953 120.606 119.600 0.088 0.000 2.108 264 M HA -0.053 4.426 4.480 -0.002 0.000 0.261 264 M C 2.954 179.322 176.300 0.114 0.000 1.066 264 M CA 1.515 56.860 55.300 0.074 0.000 1.107 264 M CB -0.281 32.294 32.600 -0.041 0.000 1.356 264 M HN 0.300 nan 8.290 nan 0.000 0.406 265 A N -0.700 122.151 122.820 0.051 0.000 2.172 265 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 265 A C 2.174 179.768 177.584 0.016 0.000 1.154 265 A CA 1.519 53.572 52.037 0.026 0.000 0.701 265 A CB -0.527 18.477 19.000 0.008 0.000 0.789 265 A HN 0.448 nan 8.150 nan 0.000 0.465 266 S N -1.150 114.564 115.700 0.023 0.000 2.446 266 S HA 0.392 4.861 4.470 -0.002 0.000 0.225 266 S C 1.144 175.678 174.600 -0.111 0.000 1.016 266 S CA 0.741 58.922 58.200 -0.032 0.000 0.943 266 S CB -0.288 62.895 63.200 -0.028 0.000 0.786 266 S HN 1.674 nan 8.310 nan 0.000 0.508 267 G N 0.871 109.579 108.800 -0.152 0.000 2.707 267 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 267 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 267 G C 0.078 174.409 174.900 -0.949 0.000 1.315 267 G CA -0.249 44.636 45.100 -0.357 0.000 0.832 267 G HN 0.270 nan 8.290 nan 0.000 0.573 268 L N -0.147 120.547 121.223 -0.881 0.000 2.046 268 L HA 0.095 4.434 4.340 -0.002 0.000 0.208 268 L C 2.283 178.916 176.870 -0.394 0.000 1.077 268 L CA 2.958 57.325 54.840 -0.789 0.000 0.747 268 L CB -0.482 41.425 42.059 -0.253 0.000 0.896 268 L HN 0.614 nan 8.230 nan 0.000 0.432 269 D N -0.336 119.912 120.400 -0.253 0.000 2.350 269 D HA -0.104 4.535 4.640 -0.002 0.000 0.216 269 D C 1.311 177.532 176.300 -0.131 0.000 0.968 269 D CA 0.709 54.625 54.000 -0.140 0.000 0.894 269 D CB 0.055 40.798 40.800 -0.094 0.000 0.909 269 D HN 0.332 nan 8.370 nan 0.000 0.520 270 K N 0.547 120.829 120.400 -0.197 0.000 2.399 270 K HA 0.040 4.359 4.320 -0.002 0.000 0.204 270 K C -0.253 176.269 176.600 -0.129 0.000 1.023 270 K CA -0.214 55.991 56.287 -0.136 0.000 1.127 270 K CB 0.801 33.225 32.500 -0.125 0.000 0.856 270 K HN -0.161 nan 8.250 nan 0.000 0.514 271 D N 0.387 120.688 120.400 -0.166 0.000 2.911 271 D HA -0.215 4.424 4.640 -0.002 0.000 0.227 271 D C -0.815 175.519 176.300 0.057 0.000 1.164 271 D CA 0.669 54.650 54.000 -0.031 0.000 0.782 271 D CB -1.773 39.068 40.800 0.069 0.000 1.094 271 D HN 0.281 nan 8.370 nan 0.000 0.425 272 Y N -2.505 117.796 120.300 0.002 0.000 3.168 272 Y HA -0.260 4.290 4.550 -0.001 0.000 0.207 272 Y C 0.398 176.296 175.900 -0.004 0.000 1.280 272 Y CA 0.547 58.635 58.100 -0.020 0.000 1.235 272 Y CB -1.413 37.026 38.460 -0.036 0.000 1.370 272 Y HN 0.369 nan 8.280 nan 0.000 0.537 273 L N 0.526 121.773 121.223 0.040 0.000 2.438 273 L HA 0.321 4.660 4.340 -0.002 0.000 0.270 273 L C 0.108 176.962 176.870 -0.027 0.000 0.972 273 L CA -1.088 53.750 54.840 -0.003 0.000 0.831 273 L CB 1.990 43.984 42.059 -0.109 0.000 1.273 273 L HN 0.098 nan 8.230 nan 0.000 0.405 274 K N 5.200 125.595 120.400 -0.007 0.000 2.402 274 K HA 0.212 4.531 4.320 -0.002 0.000 0.285 274 K C -2.307 174.280 176.600 -0.022 0.000 1.054 274 K CA -1.172 55.110 56.287 -0.010 0.000 1.001 274 K CB 0.700 33.203 32.500 0.004 0.000 0.946 274 K HN 0.187 nan 8.250 nan 0.000 0.473 275 P HA -0.059 nan 4.420 nan 0.000 0.265 275 P C -0.749 176.550 177.300 -0.003 0.000 1.193 275 P CA 0.390 63.481 63.100 -0.015 0.000 0.765 275 P CB 0.425 32.119 31.700 -0.011 0.000 0.823 276 D N -0.334 120.070 120.400 0.006 0.000 3.012 276 D HA -0.179 4.460 4.640 -0.002 0.000 0.222 276 D C -0.205 176.105 176.300 0.015 0.000 1.167 276 D CA 0.862 54.871 54.000 0.016 0.000 0.854 276 D CB -0.562 40.247 40.800 0.014 0.000 1.107 276 D HN 0.474 nan 8.370 nan 0.000 0.421 277 D N 0.452 120.858 120.400 0.010 0.000 2.349 277 D HA 0.041 4.680 4.640 -0.002 0.000 0.266 277 D C 1.424 177.740 176.300 0.025 0.000 1.293 277 D CA 0.636 54.645 54.000 0.015 0.000 0.926 277 D CB 0.658 41.466 40.800 0.013 0.000 1.090 277 D HN 0.188 nan 8.370 nan 0.000 0.502 278 S N 3.716 119.432 115.700 0.027 0.000 2.500 278 S HA -0.134 4.335 4.470 -0.002 0.000 0.239 278 S C 1.570 176.193 174.600 0.038 0.000 0.989 278 S CA 0.464 58.683 58.200 0.032 0.000 0.951 278 S CB 0.033 63.250 63.200 0.028 0.000 0.759 278 S HN 0.490 nan 8.310 nan 0.000 0.523 279 R N 0.531 121.055 120.500 0.040 0.000 2.236 279 R HA 0.214 4.553 4.340 -0.002 0.000 0.208 279 R C -0.102 176.235 176.300 0.062 0.000 1.036 279 R CA 0.221 56.352 56.100 0.052 0.000 1.001 279 R CB -0.144 30.187 30.300 0.053 0.000 0.896 279 R HN 0.286 nan 8.270 nan 0.000 0.464 280 V N 1.763 121.706 119.914 0.049 0.000 2.488 280 V HA 0.035 4.154 4.120 -0.002 0.000 0.277 280 V C 1.388 177.491 176.094 0.015 0.000 1.046 280 V CA 0.258 62.577 62.300 0.032 0.000 0.986 280 V CB 1.344 33.183 31.823 0.026 0.000 0.989 280 V HN 0.173 nan 8.190 nan 0.000 0.475 281 I N 3.314 123.858 120.570 -0.042 0.000 2.628 281 I HA 0.332 4.501 4.170 -0.002 0.000 0.255 281 I C 0.984 177.016 176.117 -0.142 0.000 1.119 281 I CA 0.992 62.233 61.300 -0.098 0.000 1.448 281 I CB 0.194 38.080 38.000 -0.190 0.000 1.133 281 I HN 0.708 nan 8.210 nan 0.000 0.438 282 A N -0.064 122.657 122.820 -0.164 0.000 2.608 282 A HA 0.700 5.019 4.320 -0.002 0.000 0.292 282 A C -1.459 176.186 177.584 0.101 0.000 1.066 282 A CA -0.404 51.582 52.037 -0.086 0.000 0.676 282 A CB 1.033 19.808 19.000 -0.376 0.000 1.277 282 A HN 0.484 nan 8.150 nan 0.000 0.413 283 H N -1.709 117.425 119.070 0.106 0.000 3.037 283 H HA 0.750 5.305 4.556 -0.001 0.000 0.336 283 H C -0.463 174.991 175.328 0.210 0.000 1.323 283 H CA -0.109 56.038 56.048 0.165 0.000 1.159 283 H CB 0.904 30.707 29.762 0.068 0.000 1.882 283 H HN 0.970 nan 8.280 nan 0.000 0.535 284 T N -0.907 113.834 114.554 0.311 0.000 2.936 284 T HA 0.462 4.811 4.350 -0.002 0.000 0.282 284 T C 0.046 174.945 174.700 0.331 0.000 1.003 284 T CA -1.035 61.185 62.100 0.199 0.000 1.005 284 T CB 1.400 70.405 68.868 0.229 0.000 1.097 284 T HN 0.895 nan 8.240 nan 0.000 0.532 285 K N 0.279 120.821 120.400 0.235 0.000 2.102 285 K HA 0.534 4.854 4.320 -0.002 0.000 0.244 285 K C -0.427 176.324 176.600 0.252 0.000 1.021 285 K CA -1.037 55.406 56.287 0.259 0.000 0.913 285 K CB 0.343 32.947 32.500 0.174 0.000 1.062 285 K HN 0.437 nan 8.250 nan 0.000 0.485 286 L N 2.513 123.877 121.223 0.234 0.000 2.360 286 L HA 0.287 4.626 4.340 -0.002 0.000 0.276 286 L C -0.438 176.555 176.870 0.206 0.000 1.121 286 L CA 0.022 55.016 54.840 0.257 0.000 0.845 286 L CB 0.143 42.366 42.059 0.273 0.000 1.143 286 L HN 0.675 nan 8.230 nan 0.000 0.452 287 I N 1.836 122.542 120.570 0.226 0.000 2.740 287 I HA 0.934 5.103 4.170 -0.002 0.000 0.303 287 I C 0.207 176.401 176.117 0.130 0.000 1.044 287 I CA -0.663 60.738 61.300 0.169 0.000 1.064 287 I CB 1.921 40.033 38.000 0.186 0.000 1.249 287 I HN 0.602 nan 8.210 nan 0.000 0.433 288 G N 1.859 110.640 108.800 -0.032 0.000 2.887 288 G HA2 0.492 4.451 3.960 -0.002 0.000 0.277 288 G HA3 0.492 4.451 3.960 -0.002 0.000 0.277 288 G C -0.510 174.017 174.900 -0.622 0.000 1.346 288 G CA -0.604 44.315 45.100 -0.302 0.000 1.058 288 G HN 0.958 nan 8.290 nan 0.000 0.535 289 S N -1.148 114.056 115.700 -0.827 0.000 2.810 289 S HA 0.300 4.769 4.470 -0.002 0.000 0.329 289 S C 1.565 176.038 174.600 -0.212 0.000 1.231 289 S CA 0.792 58.649 58.200 -0.572 0.000 1.042 289 S CB 0.234 63.266 63.200 -0.281 0.000 0.756 289 S HN 2.572 nan 8.310 nan 0.000 0.504 290 G N 2.121 110.882 108.800 -0.065 0.000 2.245 290 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.264 290 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.264 290 G C -0.063 174.849 174.900 0.021 0.000 0.985 290 G CA 0.518 45.618 45.100 0.001 0.000 0.625 290 G HN 0.850 nan 8.290 nan 0.000 0.536 291 E N 0.408 120.621 120.200 0.022 0.000 2.342 291 E HA 0.585 4.934 4.350 -0.002 0.000 0.257 291 E C 0.369 177.022 176.600 0.088 0.000 1.150 291 E CA -0.051 56.378 56.400 0.047 0.000 0.926 291 E CB 0.638 30.361 29.700 0.040 0.000 1.074 291 E HN 0.606 nan 8.360 nan 0.000 0.449 292 K N 0.458 120.898 120.400 0.067 0.000 2.527 292 K HA 0.609 4.928 4.320 -0.002 0.000 0.260 292 K C -1.800 174.829 176.600 0.048 0.000 0.937 292 K CA -0.884 55.440 56.287 0.061 0.000 0.826 292 K CB 2.126 34.644 32.500 0.031 0.000 1.359 292 K HN 0.346 nan 8.250 nan 0.000 0.434 293 D N 0.286 120.710 120.400 0.041 0.000 2.886 293 D HA 0.380 5.019 4.640 -0.002 0.000 0.216 293 D C -1.627 174.665 176.300 -0.015 0.000 1.256 293 D CA -0.201 53.815 54.000 0.027 0.000 0.844 293 D CB 2.518 43.359 40.800 0.067 0.000 1.669 293 D HN 0.562 nan 8.370 nan 0.000 0.513 294 S N 0.952 116.627 115.700 -0.040 0.000 2.536 294 S HA 0.777 5.246 4.470 -0.002 0.000 0.298 294 S C -1.383 173.170 174.600 -0.078 0.000 1.083 294 S CA -0.756 57.390 58.200 -0.089 0.000 0.995 294 S CB 1.949 65.084 63.200 -0.108 0.000 1.058 294 S HN 0.400 nan 8.310 nan 0.000 0.488 295 V N 2.444 122.297 119.914 -0.102 0.000 2.760 295 V HA 0.711 4.830 4.120 -0.002 0.000 0.309 295 V C -1.203 174.870 176.094 -0.035 0.000 1.077 295 V CA -0.124 62.150 62.300 -0.043 0.000 0.910 295 V CB 2.228 34.058 31.823 0.011 0.000 1.008 295 V HN 0.926 nan 8.190 nan 0.000 0.424 296 T N 7.868 122.417 114.554 -0.008 0.000 2.809 296 T HA 0.691 5.040 4.350 -0.002 0.000 0.284 296 T C -0.801 173.941 174.700 0.070 0.000 0.992 296 T CA -0.124 61.941 62.100 -0.058 0.000 0.957 296 T CB 0.811 69.611 68.868 -0.114 0.000 0.942 296 T HN 0.680 nan 8.240 nan 0.000 0.439 297 F N -0.318 119.637 119.950 0.007 0.000 2.611 297 F HA 0.761 5.287 4.527 -0.001 0.000 0.324 297 F C -0.579 175.245 175.800 0.040 0.000 1.061 297 F CA -1.536 56.482 58.000 0.031 0.000 0.954 297 F CB 0.744 39.781 39.000 0.062 0.000 1.301 297 F HN 0.177 nan 8.300 nan 0.000 0.482 298 D N 1.548 122.060 120.400 0.187 0.000 2.383 298 D HA 0.151 4.790 4.640 -0.002 0.000 0.252 298 D C 1.172 177.553 176.300 0.134 0.000 1.166 298 D CA -0.074 53.976 54.000 0.084 0.000 0.879 298 D CB 1.987 42.845 40.800 0.097 0.000 1.164 298 D HN 0.476 nan 8.370 nan 0.000 0.462 299 V N 2.287 122.199 119.914 -0.003 0.000 2.759 299 V HA -0.204 3.915 4.120 -0.002 0.000 0.256 299 V C 2.139 178.273 176.094 0.066 0.000 1.080 299 V CA 1.827 64.139 62.300 0.020 0.000 1.101 299 V CB -0.525 31.269 31.823 -0.049 0.000 0.698 299 V HN 0.592 nan 8.190 nan 0.000 0.477 300 S N -0.579 115.158 115.700 0.062 0.000 2.595 300 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 300 S C 1.607 176.254 174.600 0.078 0.000 0.974 300 S CA 0.635 58.871 58.200 0.060 0.000 0.942 300 S CB -0.376 62.852 63.200 0.047 0.000 0.766 300 S HN 0.618 nan 8.310 nan 0.000 0.536 301 K N 0.411 120.875 120.400 0.108 0.000 2.487 301 K HA 0.282 4.601 4.320 -0.002 0.000 0.192 301 K C 0.047 176.686 176.600 0.065 0.000 1.027 301 K CA 0.236 56.580 56.287 0.095 0.000 1.054 301 K CB -0.062 32.506 32.500 0.115 0.000 0.824 301 K HN 0.437 nan 8.250 nan 0.000 0.510 302 L N 0.975 122.231 121.223 0.055 0.000 2.303 302 L HA 0.427 4.766 4.340 -0.002 0.000 0.266 302 L C -0.490 176.462 176.870 0.137 0.000 1.011 302 L CA -1.098 53.760 54.840 0.029 0.000 0.818 302 L CB 1.735 43.706 42.059 -0.146 0.000 1.326 302 L HN -0.078 nan 8.230 nan 0.000 0.435 303 K N -0.300 120.255 120.400 0.258 0.000 2.508 303 K HA 0.513 4.832 4.320 -0.002 0.000 0.260 303 K C -1.188 175.522 176.600 0.182 0.000 0.949 303 K CA -0.936 55.456 56.287 0.174 0.000 0.834 303 K CB 2.186 34.767 32.500 0.135 0.000 1.365 303 K HN 0.409 nan 8.250 nan 0.000 0.437 304 E N 0.174 120.438 120.200 0.108 0.000 2.404 304 E HA 0.130 4.479 4.350 -0.002 0.000 0.261 304 E C 0.673 177.307 176.600 0.057 0.000 1.074 304 E CA 1.128 57.578 56.400 0.084 0.000 0.917 304 E CB 0.659 30.391 29.700 0.053 0.000 0.965 304 E HN 0.935 nan 8.360 nan 0.000 0.433 305 G N 2.272 111.095 108.800 0.039 0.000 2.396 305 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.242 305 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.242 305 G C 0.355 175.230 174.900 -0.042 0.000 1.069 305 G CA 0.572 45.673 45.100 0.003 0.000 0.633 305 G HN 0.597 nan 8.290 nan 0.000 0.517 306 E N 1.406 121.563 120.200 -0.072 0.000 2.338 306 E HA 0.418 4.767 4.350 -0.002 0.000 0.272 306 E C 0.073 176.414 176.600 -0.432 0.000 1.029 306 E CA -0.348 55.895 56.400 -0.263 0.000 0.872 306 E CB 0.310 29.808 29.700 -0.336 0.000 1.015 306 E HN 0.271 nan 8.360 nan 0.000 0.417 307 Q N 3.015 122.565 119.800 -0.417 0.000 2.274 307 Q HA 0.221 4.560 4.340 -0.002 0.000 0.256 307 Q C -1.203 174.521 176.000 -0.460 0.000 0.927 307 Q CA -0.027 55.590 55.803 -0.309 0.000 0.939 307 Q CB 0.939 29.587 28.738 -0.150 0.000 1.201 307 Q HN 0.469 nan 8.270 nan 0.000 0.426 308 Y N 0.865 121.180 120.300 0.026 0.000 2.598 308 Y HA 0.579 5.129 4.550 -0.001 0.000 0.340 308 Y C 0.242 176.165 175.900 0.037 0.000 1.038 308 Y CA -0.983 57.137 58.100 0.033 0.000 1.100 308 Y CB 1.582 40.064 38.460 0.037 0.000 1.281 308 Y HN 0.354 nan 8.280 nan 0.000 0.488 309 M N 2.975 122.707 119.600 0.220 0.000 2.386 309 M HA 0.356 4.835 4.480 -0.002 0.000 0.293 309 M C -1.338 175.030 176.300 0.114 0.000 1.120 309 M CA -0.811 54.564 55.300 0.125 0.000 0.909 309 M CB 1.840 34.512 32.600 0.119 0.000 1.661 309 M HN 0.673 nan 8.290 nan 0.000 0.452 310 F N 1.941 121.843 119.950 -0.080 0.000 2.458 310 F HA 0.976 5.502 4.527 -0.001 0.000 0.330 310 F C -1.015 174.650 175.800 -0.226 0.000 1.082 310 F CA -0.959 56.675 58.000 -0.609 0.000 0.995 310 F CB 1.138 39.590 39.000 -0.913 0.000 1.170 310 F HN 0.513 nan 8.300 nan 0.000 0.478 311 F N 0.322 120.220 119.950 -0.088 0.000 2.807 311 F HA 0.527 5.054 4.527 -0.001 0.000 0.316 311 F C -1.554 174.412 175.800 0.277 0.000 1.162 311 F CA -1.958 56.126 58.000 0.141 0.000 0.910 311 F CB 0.355 39.362 39.000 0.012 0.000 1.314 311 F HN 0.837 nan 8.300 nan 0.000 0.454 312 C N 1.714 121.354 119.300 0.567 0.000 2.330 312 C HA 0.608 5.067 4.460 -0.002 0.000 0.344 312 C C 1.463 176.716 174.990 0.438 0.000 1.273 312 C CA 0.619 59.913 59.018 0.460 0.000 1.879 312 C CB 0.397 28.355 27.740 0.362 0.000 2.376 312 C HN 1.038 nan 8.230 nan 0.000 0.534 313 T N 2.322 117.102 114.554 0.377 0.000 3.107 313 T HA 0.138 4.487 4.350 -0.002 0.000 0.249 313 T C 0.304 175.058 174.700 0.089 0.000 1.096 313 T CA -0.159 62.108 62.100 0.279 0.000 1.012 313 T CB -0.342 68.697 68.868 0.284 0.000 0.977 313 T HN 0.635 nan 8.240 nan 0.000 0.527 314 F N 3.682 123.569 119.950 -0.106 0.000 2.572 314 F HA 0.317 4.842 4.527 -0.002 0.000 0.370 314 F C -2.276 173.155 175.800 -0.615 0.000 1.103 314 F CA -2.401 55.262 58.000 -0.562 0.000 1.286 314 F CB 0.358 38.988 39.000 -0.616 0.000 1.105 314 F HN -0.044 nan 8.300 nan 0.000 0.583 315 P HA 0.041 nan 4.420 nan 0.000 0.255 315 P C 0.339 177.533 177.300 -0.177 0.000 1.161 315 P CA 1.856 64.597 63.100 -0.598 0.000 0.768 315 P CB -0.010 31.233 31.700 -0.761 0.000 0.746 316 G N 2.284 111.061 108.800 -0.040 0.000 2.168 316 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.263 316 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.263 316 G C 0.909 175.964 174.900 0.258 0.000 0.977 316 G CA 0.289 45.447 45.100 0.096 0.000 0.659 316 G HN 0.683 nan 8.290 nan 0.000 0.533 317 H N 0.164 119.291 119.070 0.095 0.000 2.451 317 H HA 0.025 4.580 4.556 -0.002 0.000 0.294 317 H C 2.914 178.271 175.328 0.049 0.000 1.028 317 H CA 0.942 57.044 56.048 0.090 0.000 1.349 317 H CB 0.178 30.037 29.762 0.161 0.000 1.444 317 H HN 0.612 nan 8.280 nan 0.000 0.538 318 S N 1.318 117.133 115.700 0.191 0.000 2.407 318 S HA -0.231 4.238 4.470 -0.002 0.000 0.235 318 S C 2.309 176.936 174.600 0.045 0.000 1.036 318 S CA 0.920 59.191 58.200 0.119 0.000 1.013 318 S CB -0.374 62.844 63.200 0.030 0.000 0.820 318 S HN 0.431 nan 8.310 nan 0.000 0.476 319 A N 1.522 124.359 122.820 0.027 0.000 1.933 319 A HA 0.163 4.482 4.320 -0.002 0.000 0.218 319 A C 2.312 179.896 177.584 0.000 0.000 1.175 319 A CA 1.503 53.540 52.037 0.000 0.000 0.628 319 A CB -0.613 18.387 19.000 0.001 0.000 0.814 319 A HN 0.573 nan 8.150 nan 0.000 0.444 320 L N -1.783 119.440 121.223 -0.000 0.000 2.408 320 L HA 0.220 4.559 4.340 -0.002 0.000 0.215 320 L C 0.716 177.572 176.870 -0.022 0.000 1.081 320 L CA 0.191 55.015 54.840 -0.027 0.000 0.840 320 L CB 0.024 42.040 42.059 -0.072 0.000 1.002 320 L HN 0.288 nan 8.230 nan 0.000 0.468 321 M N 1.797 121.391 119.600 -0.009 0.000 2.480 321 M HA 0.273 4.752 4.480 -0.002 0.000 0.320 321 M C -0.808 175.668 176.300 0.294 0.000 1.141 321 M CA 0.004 55.325 55.300 0.034 0.000 1.102 321 M CB 0.439 32.829 32.600 -0.349 0.000 1.249 321 M HN 0.004 nan 8.290 nan 0.000 0.446 322 K N 0.298 120.826 120.400 0.213 0.000 2.551 322 K HA 0.936 5.255 4.320 -0.002 0.000 0.269 322 K C -1.046 175.340 176.600 -0.357 0.000 0.949 322 K CA -1.033 55.249 56.287 -0.008 0.000 0.849 322 K CB 2.319 34.811 32.500 -0.013 0.000 1.411 322 K HN 0.410 nan 8.250 nan 0.000 0.432 323 G N 0.297 108.465 108.800 -1.053 0.000 2.649 323 G HA2 0.563 4.522 3.960 -0.002 0.000 0.290 323 G HA3 0.563 4.522 3.960 -0.002 0.000 0.290 323 G C -1.258 173.169 174.900 -0.787 0.000 1.426 323 G CA -0.718 43.707 45.100 -1.125 0.000 0.794 323 G HN 0.763 nan 8.290 nan 0.000 0.483 324 T N -1.657 112.779 114.554 -0.197 0.000 2.907 324 T HA 0.739 5.088 4.350 -0.002 0.000 0.284 324 T C -0.426 174.438 174.700 0.272 0.000 1.004 324 T CA -0.652 61.471 62.100 0.038 0.000 1.063 324 T CB 1.772 70.669 68.868 0.049 0.000 0.992 324 T HN 0.781 nan 8.240 nan 0.000 0.483 325 L N 2.528 123.922 121.223 0.285 0.000 2.436 325 L HA 0.761 5.100 4.340 -0.002 0.000 0.268 325 L C -0.619 176.425 176.870 0.290 0.000 0.974 325 L CA -0.362 54.658 54.840 0.302 0.000 0.826 325 L CB 2.229 44.492 42.059 0.339 0.000 1.291 325 L HN 1.198 nan 8.230 nan 0.000 0.406 326 T N 1.627 116.298 114.554 0.195 0.000 2.883 326 T HA 0.562 4.911 4.350 -0.002 0.000 0.301 326 T C -1.271 173.491 174.700 0.103 0.000 1.158 326 T CA -0.741 61.486 62.100 0.212 0.000 1.007 326 T CB 1.729 70.677 68.868 0.133 0.000 1.186 326 T HN 0.484 nan 8.240 nan 0.000 0.499 327 L N 1.549 122.848 121.223 0.126 0.000 2.295 327 L HA 0.884 5.223 4.340 -0.002 0.000 0.285 327 L C -0.183 176.714 176.870 0.044 0.000 1.035 327 L CA 0.064 54.932 54.840 0.047 0.000 0.806 327 L CB 0.852 42.952 42.059 0.069 0.000 1.214 327 L HN 1.070 nan 8.230 nan 0.000 0.426 328 K N 0.000 120.409 120.400 0.015 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 328 K CA 0.000 56.298 56.287 0.019 0.000 0.838 328 K CB 0.000 32.513 32.500 0.022 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543