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 1jzj_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 0.000 177.605 177.584 0.034 0.000 1.274 201 A CA 0.000 52.052 52.037 0.024 0.000 0.836 201 A CB 0.000 19.020 19.000 0.033 0.000 0.831 202 E N 0.419 120.635 120.200 0.027 0.000 2.868 202 E HA -0.043 4.308 4.350 0.001 0.000 0.246 202 E C 0.554 177.183 176.600 0.049 0.000 0.962 202 E CA 0.292 56.696 56.400 0.007 0.000 0.955 202 E CB 0.055 29.743 29.700 -0.020 0.000 0.903 202 E HN 0.584 nan 8.360 nan 0.000 0.524 203 c N 3.191 121.774 118.600 -0.027 0.000 2.449 203 c HA 0.077 4.648 4.570 0.001 0.000 0.322 203 c C 0.884 174.684 174.090 -0.484 0.000 1.309 203 c CA 0.167 56.474 56.329 -0.038 0.000 1.657 203 c CB -1.877 40.595 42.510 -0.063 0.000 1.718 203 c HN 0.596 nan 8.230 nan 0.000 0.596 204 S N -1.417 113.939 115.700 -0.574 0.000 2.588 204 S HA 0.742 5.213 4.470 0.001 0.000 0.269 204 S C -1.380 172.877 174.600 -0.572 0.000 1.157 204 S CA -0.619 57.057 58.200 -0.873 0.000 0.824 204 S CB 1.804 64.692 63.200 -0.521 0.000 1.126 204 S HN 0.168 nan 8.310 nan 0.000 0.464 205 V N 0.871 120.447 119.914 -0.563 0.000 2.891 205 V HA 0.552 4.673 4.120 0.001 0.000 0.304 205 V C -2.132 173.774 176.094 -0.313 0.000 1.171 205 V CA -0.580 61.536 62.300 -0.306 0.000 0.943 205 V CB 2.184 33.914 31.823 -0.155 0.000 1.037 205 V HN 1.051 nan 8.190 nan 0.000 0.427 206 D N 5.955 126.228 120.400 -0.212 0.000 2.232 206 D HA 0.620 5.261 4.640 0.001 0.000 0.242 206 D C -0.431 175.775 176.300 -0.157 0.000 1.093 206 D CA 0.347 54.240 54.000 -0.179 0.000 0.845 206 D CB 1.683 42.413 40.800 -0.115 0.000 1.124 206 D HN 0.507 nan 8.370 nan 0.000 0.467 207 I N 1.600 122.068 120.570 -0.170 0.000 2.545 207 I HA 0.250 4.421 4.170 0.001 0.000 0.292 207 I C -0.146 175.981 176.117 0.017 0.000 1.040 207 I CA -0.812 60.418 61.300 -0.116 0.000 1.068 207 I CB 1.950 39.782 38.000 -0.281 0.000 1.251 207 I HN -0.017 nan 8.210 nan 0.000 0.424 208 Q N 3.288 123.148 119.800 0.100 0.000 2.342 208 Q HA 0.650 4.991 4.340 0.001 0.000 0.267 208 Q C -0.306 175.820 176.000 0.210 0.000 1.038 208 Q CA -0.775 55.109 55.803 0.135 0.000 0.832 208 Q CB 2.779 31.569 28.738 0.086 0.000 1.323 208 Q HN 0.839 nan 8.270 nan 0.000 0.448 209 G N 1.867 110.732 108.800 0.109 0.000 2.557 209 G HA2 0.417 4.377 3.960 0.001 0.000 0.310 209 G HA3 0.417 4.377 3.960 0.001 0.000 0.310 209 G C -0.724 174.024 174.900 -0.252 0.000 1.328 209 G CA -0.484 44.517 45.100 -0.165 0.000 0.945 209 G HN 0.643 nan 8.290 nan 0.000 0.494 210 N N 0.606 119.188 118.700 -0.197 0.000 2.643 210 N HA 0.304 5.045 4.740 0.001 0.000 0.305 210 N C 0.145 175.665 175.510 0.017 0.000 1.283 210 N CA -0.928 52.073 53.050 -0.082 0.000 0.946 210 N CB 0.919 39.400 38.487 -0.010 0.000 1.149 210 N HN 0.111 nan 8.380 nan 0.000 0.600 211 D N -1.459 118.987 120.400 0.077 0.000 2.363 211 D HA -0.006 4.635 4.640 0.001 0.000 0.220 211 D C 0.288 176.589 176.300 0.002 0.000 0.994 211 D CA 0.788 54.831 54.000 0.072 0.000 0.890 211 D CB -0.011 40.834 40.800 0.076 0.000 0.906 211 D HN 0.451 nan 8.370 nan 0.000 0.530 212 Q N -0.520 119.265 119.800 -0.025 0.000 2.246 212 Q HA 0.302 4.643 4.340 0.001 0.000 0.202 212 Q C 0.415 176.346 176.000 -0.115 0.000 0.883 212 Q CA -0.230 55.541 55.803 -0.053 0.000 0.952 212 Q CB 0.100 28.817 28.738 -0.036 0.000 1.078 212 Q HN 0.106 nan 8.270 nan 0.000 0.493 213 M N 0.583 120.082 119.600 -0.169 0.000 2.353 213 M HA -0.311 4.170 4.480 0.001 0.000 0.202 213 M C -1.437 174.657 176.300 -0.344 0.000 0.434 213 M CA 0.696 55.792 55.300 -0.341 0.000 0.477 213 M CB -0.728 31.647 32.600 -0.375 0.000 1.592 213 M HN 0.228 nan 8.290 nan 0.000 0.895 214 Q N -0.110 119.499 119.800 -0.319 0.000 2.347 214 Q HA 0.628 4.969 4.340 0.001 0.000 0.271 214 Q C -1.102 174.774 176.000 -0.207 0.000 1.064 214 Q CA -0.760 54.912 55.803 -0.219 0.000 0.800 214 Q CB 1.871 30.560 28.738 -0.081 0.000 1.304 214 Q HN 0.237 nan 8.270 nan 0.000 0.438 215 F N 2.006 121.929 119.950 -0.044 0.000 2.377 215 F HA 0.181 4.709 4.527 0.002 0.000 0.328 215 F C 1.359 177.192 175.800 0.055 0.000 1.094 215 F CA -1.060 56.960 58.000 0.034 0.000 1.093 215 F CB 0.887 40.013 39.000 0.209 0.000 1.214 215 F HN 0.596 nan 8.300 nan 0.000 0.518 216 N N -0.295 118.573 118.700 0.279 0.000 2.449 216 N HA -0.019 4.722 4.740 0.001 0.000 0.191 216 N C -0.027 175.572 175.510 0.147 0.000 1.161 216 N CA 0.293 53.437 53.050 0.156 0.000 0.863 216 N CB 0.139 38.685 38.487 0.098 0.000 0.980 216 N HN 0.496 nan 8.380 nan 0.000 0.458 217 T N -1.020 113.663 114.554 0.215 0.000 2.853 217 T HA 0.346 4.697 4.350 0.001 0.000 0.311 217 T C -1.110 173.812 174.700 0.370 0.000 1.307 217 T CA -0.730 61.495 62.100 0.209 0.000 1.019 217 T CB 1.003 69.945 68.868 0.123 0.000 1.264 217 T HN 0.019 nan 8.240 nan 0.000 0.497 218 N N 0.907 119.802 118.700 0.324 0.000 2.143 218 N HA 0.422 5.163 4.740 0.001 0.000 0.229 218 N C -0.747 174.943 175.510 0.300 0.000 1.294 218 N CA -0.015 53.221 53.050 0.310 0.000 0.883 218 N CB 1.626 40.204 38.487 0.152 0.000 1.148 218 N HN 0.763 nan 8.380 nan 0.000 0.511 219 A N 0.892 123.928 122.820 0.361 0.000 2.465 219 A HA 0.655 4.976 4.320 0.001 0.000 0.292 219 A C -1.132 176.608 177.584 0.259 0.000 1.041 219 A CA -0.434 51.783 52.037 0.300 0.000 0.718 219 A CB 1.017 20.116 19.000 0.165 0.000 1.266 219 A HN 0.060 nan 8.150 nan 0.000 0.403 220 I N 1.721 122.456 120.570 0.274 0.000 2.465 220 I HA 0.453 4.624 4.170 0.001 0.000 0.291 220 I C -0.271 175.894 176.117 0.079 0.000 1.014 220 I CA -0.424 60.960 61.300 0.141 0.000 1.093 220 I CB 2.622 40.679 38.000 0.094 0.000 1.267 220 I HN 0.563 nan 8.210 nan 0.000 0.431 221 T N 5.421 119.989 114.554 0.023 0.000 2.779 221 T HA 0.414 4.764 4.350 0.001 0.000 0.280 221 T C -0.303 174.315 174.700 -0.138 0.000 0.987 221 T CA -0.410 61.678 62.100 -0.019 0.000 0.966 221 T CB 1.594 70.474 68.868 0.018 0.000 0.933 221 T HN 0.165 nan 8.240 nan 0.000 0.442 222 V N 4.243 124.019 119.914 -0.230 0.000 2.350 222 V HA 0.232 4.353 4.120 0.001 0.000 0.276 222 V C 0.498 176.510 176.094 -0.137 0.000 1.028 222 V CA -0.952 61.113 62.300 -0.391 0.000 0.860 222 V CB 1.266 32.769 31.823 -0.534 0.000 0.990 222 V HN 0.827 nan 8.190 nan 0.000 0.453 223 D N 4.048 124.416 120.400 -0.053 0.000 2.425 223 D HA 0.052 4.693 4.640 0.001 0.000 0.247 223 D C 1.126 177.420 176.300 -0.010 0.000 1.147 223 D CA 0.056 54.051 54.000 -0.007 0.000 0.879 223 D CB 1.118 41.932 40.800 0.023 0.000 1.179 223 D HN 0.480 nan 8.370 nan 0.000 0.456 224 K N 1.217 121.616 120.400 -0.002 0.000 2.360 224 K HA -0.114 4.207 4.320 0.001 0.000 0.201 224 K C 1.886 178.489 176.600 0.004 0.000 1.046 224 K CA 0.947 57.236 56.287 0.003 0.000 0.940 224 K CB 0.096 32.603 32.500 0.011 0.000 0.748 224 K HN 0.383 nan 8.250 nan 0.000 0.465 225 S N 0.423 116.126 115.700 0.005 0.000 2.414 225 S HA -0.049 4.422 4.470 0.001 0.000 0.227 225 S C 1.169 175.769 174.600 -0.000 0.000 1.022 225 S CA 0.079 58.281 58.200 0.003 0.000 0.958 225 S CB -0.496 62.706 63.200 0.003 0.000 0.797 225 S HN 0.183 nan 8.310 nan 0.000 0.493 226 c N 4.854 123.456 118.600 0.004 0.000 2.633 226 c HA 0.196 4.767 4.570 0.001 0.000 0.415 226 c C 2.105 176.186 174.090 -0.015 0.000 1.393 226 c CA -0.718 55.611 56.329 0.001 0.000 1.700 226 c CB -0.219 42.316 42.510 0.041 0.000 2.541 226 c HN 0.575 nan 8.230 nan 0.000 0.603 227 K N 2.383 122.768 120.400 -0.026 0.000 2.243 227 K HA 0.027 4.348 4.320 0.001 0.000 0.201 227 K C 0.298 176.868 176.600 -0.051 0.000 1.051 227 K CA 0.948 57.219 56.287 -0.027 0.000 0.970 227 K CB 0.385 32.871 32.500 -0.023 0.000 0.755 227 K HN 0.779 nan 8.250 nan 0.000 0.465 228 Q N -0.475 119.276 119.800 -0.081 0.000 2.423 228 Q HA 0.503 4.844 4.340 0.001 0.000 0.278 228 Q C -1.870 174.021 176.000 -0.182 0.000 1.097 228 Q CA -0.886 54.824 55.803 -0.154 0.000 0.809 228 Q CB 2.375 31.029 28.738 -0.139 0.000 1.391 228 Q HN 0.080 nan 8.270 nan 0.000 0.428 229 F N 0.184 119.768 119.950 -0.611 0.000 2.565 229 F HA 0.555 5.082 4.527 0.001 0.000 0.313 229 F C -1.050 174.391 175.800 -0.598 0.000 1.091 229 F CA -0.209 57.413 58.000 -0.631 0.000 0.915 229 F CB 2.225 40.748 39.000 -0.794 0.000 1.208 229 F HN 0.353 nan 8.300 nan 0.000 0.453 230 T N 4.765 118.704 114.554 -1.026 0.000 2.841 230 T HA 0.623 4.974 4.350 0.001 0.000 0.283 230 T C -1.312 172.902 174.700 -0.809 0.000 1.000 230 T CA -0.596 61.090 62.100 -0.688 0.000 0.977 230 T CB 1.776 70.360 68.868 -0.474 0.000 0.979 230 T HN 0.339 nan 8.240 nan 0.000 0.446 231 V N 4.245 123.819 119.914 -0.566 0.000 2.409 231 V HA 0.433 4.554 4.120 0.001 0.000 0.291 231 V C -0.498 175.334 176.094 -0.436 0.000 1.020 231 V CA -1.026 60.879 62.300 -0.658 0.000 0.848 231 V CB 1.572 32.718 31.823 -1.128 0.000 0.990 231 V HN 0.784 nan 8.190 nan 0.000 0.430 232 N N 4.684 123.165 118.700 -0.365 0.000 2.609 232 N HA 0.374 5.115 4.740 0.001 0.000 0.234 232 N C -0.815 174.591 175.510 -0.174 0.000 1.001 232 N CA -0.380 52.538 53.050 -0.221 0.000 0.926 232 N CB 2.106 40.483 38.487 -0.183 0.000 1.130 232 N HN 0.525 nan 8.380 nan 0.000 0.510 233 L N 2.211 123.369 121.223 -0.108 0.000 2.292 233 L HA 0.452 4.793 4.340 0.001 0.000 0.284 233 L C 0.302 177.210 176.870 0.065 0.000 1.065 233 L CA -0.021 54.816 54.840 -0.005 0.000 0.806 233 L CB 0.871 42.985 42.059 0.092 0.000 1.175 233 L HN 0.504 nan 8.230 nan 0.000 0.431 234 S N 2.825 118.584 115.700 0.099 0.000 2.704 234 S HA 0.582 5.053 4.470 0.001 0.000 0.296 234 S C -0.943 173.788 174.600 0.219 0.000 1.138 234 S CA -0.690 57.589 58.200 0.132 0.000 0.875 234 S CB 1.532 64.780 63.200 0.080 0.000 1.151 234 S HN 0.756 nan 8.310 nan 0.000 0.500 235 H N 1.667 120.799 119.070 0.103 0.000 2.917 235 H HA 0.509 5.066 4.556 0.002 0.000 0.279 235 H C -3.118 172.255 175.328 0.074 0.000 1.211 235 H CA -1.862 54.258 56.048 0.120 0.000 1.534 235 H CB 1.474 31.304 29.762 0.113 0.000 1.581 235 H HN 0.447 nan 8.280 nan 0.000 0.510 236 P HA 0.430 nan 4.420 nan 0.000 0.274 236 P C 0.360 177.829 177.300 0.282 0.000 1.237 236 P CA 0.506 63.725 63.100 0.198 0.000 0.793 236 P CB 1.785 33.553 31.700 0.115 0.000 0.977 237 G N 1.299 110.194 108.800 0.160 0.000 2.316 237 G HA2 -0.118 3.843 3.960 0.001 0.000 0.349 237 G HA3 -0.118 3.843 3.960 0.001 0.000 0.349 237 G C -0.277 174.652 174.900 0.048 0.000 1.274 237 G CA -0.257 44.924 45.100 0.135 0.000 1.018 237 G HN 0.487 nan 8.290 nan 0.000 0.486 238 N N -1.331 117.378 118.700 0.014 0.000 2.166 238 N HA 0.254 4.995 4.740 0.001 0.000 0.222 238 N C 0.230 175.703 175.510 -0.063 0.000 1.282 238 N CA -0.447 52.586 53.050 -0.027 0.000 0.890 238 N CB 0.580 39.063 38.487 -0.006 0.000 1.114 238 N HN 0.301 nan 8.380 nan 0.000 0.494 239 L N 3.104 124.286 121.223 -0.069 0.000 2.371 239 L HA 0.416 4.756 4.340 0.001 0.000 0.272 239 L C -1.934 174.839 176.870 -0.161 0.000 1.124 239 L CA -1.370 53.420 54.840 -0.083 0.000 0.816 239 L CB 0.158 42.189 42.059 -0.047 0.000 1.129 239 L HN -0.027 nan 8.230 nan 0.000 0.448 240 P HA 0.072 nan 4.420 nan 0.000 0.275 240 P C 0.276 177.517 177.300 -0.099 0.000 1.266 240 P CA -0.545 62.491 63.100 -0.106 0.000 0.793 240 P CB 1.024 32.698 31.700 -0.043 0.000 1.074 241 K N 1.489 121.856 120.400 -0.054 0.000 2.152 241 K HA -0.190 4.131 4.320 0.001 0.000 0.206 241 K C 1.616 178.296 176.600 0.134 0.000 1.048 241 K CA 2.164 58.461 56.287 0.015 0.000 0.933 241 K CB -0.581 31.956 32.500 0.062 0.000 0.721 241 K HN 0.528 nan 8.250 nan 0.000 0.447 242 N N -0.249 118.538 118.700 0.145 0.000 2.459 242 N HA -0.099 4.642 4.740 0.001 0.000 0.181 242 N C 1.385 177.103 175.510 0.347 0.000 1.046 242 N CA 0.892 54.100 53.050 0.264 0.000 0.904 242 N CB 0.316 38.897 38.487 0.157 0.000 0.964 242 N HN 0.177 nan 8.380 nan 0.000 0.444 243 V N -4.480 115.522 119.914 0.147 0.000 3.562 243 V HA 0.400 4.520 4.120 0.001 0.000 0.270 243 V C 0.810 176.769 176.094 -0.225 0.000 1.418 243 V CA -0.168 62.199 62.300 0.112 0.000 1.033 243 V CB 0.584 32.451 31.823 0.074 0.000 0.820 243 V HN 0.218 nan 8.190 nan 0.000 0.441 244 M N 2.309 121.667 119.600 -0.404 0.000 3.470 244 M HA 0.643 5.124 4.480 0.001 0.000 0.454 244 M C 0.389 176.314 176.300 -0.625 0.000 1.631 244 M CA -0.337 54.667 55.300 -0.494 0.000 0.732 244 M CB 0.216 32.709 32.600 -0.178 0.000 1.454 244 M HN 0.340 nan 8.290 nan 0.000 0.521 245 G N 0.551 108.906 108.800 -0.741 0.000 2.442 245 G HA2 0.444 4.405 3.960 0.001 0.000 0.249 245 G HA3 0.444 4.405 3.960 0.001 0.000 0.249 245 G C -0.938 173.845 174.900 -0.196 0.000 1.263 245 G CA -0.014 44.930 45.100 -0.261 0.000 0.846 245 G HN 0.561 nan 8.290 nan 0.000 0.555 246 H N 0.598 119.793 119.070 0.209 0.000 2.717 246 H HA 0.408 4.965 4.556 0.002 0.000 0.366 246 H C -0.237 175.272 175.328 0.302 0.000 1.132 246 H CA -0.944 55.235 56.048 0.219 0.000 1.180 246 H CB 2.254 32.077 29.762 0.101 0.000 1.678 246 H HN 0.698 nan 8.280 nan 0.000 0.537 247 N N 0.435 119.426 118.700 0.485 0.000 2.405 247 N HA 0.180 4.921 4.740 0.001 0.000 0.285 247 N C -1.534 174.285 175.510 0.516 0.000 1.262 247 N CA -0.969 52.343 53.050 0.438 0.000 0.773 247 N CB 1.686 40.384 38.487 0.352 0.000 1.490 247 N HN 0.587 nan 8.380 nan 0.000 0.486 248 W N 1.734 123.179 121.300 0.241 0.000 2.296 248 W HA 0.654 5.315 4.660 0.001 0.000 0.316 248 W C -1.683 174.848 176.519 0.019 0.000 1.022 248 W CA -0.562 56.863 57.345 0.133 0.000 1.324 248 W CB 0.830 30.289 29.460 -0.001 0.000 1.227 248 W HN 0.342 nan 8.180 nan 0.000 0.409 249 V N 7.808 127.370 119.914 -0.587 0.000 2.495 249 V HA 0.472 4.593 4.120 0.001 0.000 0.298 249 V C -0.776 174.534 176.094 -1.307 0.000 1.031 249 V CA -1.074 60.768 62.300 -0.763 0.000 0.871 249 V CB 1.376 32.779 31.823 -0.699 0.000 0.988 249 V HN 0.401 nan 8.190 nan 0.000 0.432 250 L N 4.940 125.637 121.223 -0.876 0.000 2.341 250 L HA 0.924 5.265 4.340 0.001 0.000 0.278 250 L C -0.005 176.709 176.870 -0.259 0.000 1.005 250 L CA 0.581 55.016 54.840 -0.675 0.000 0.818 250 L CB 1.844 43.503 42.059 -0.667 0.000 1.259 250 L HN 0.946 nan 8.230 nan 0.000 0.418 251 S N 1.157 116.854 115.700 -0.004 0.000 2.688 251 S HA 0.700 5.171 4.470 0.001 0.000 0.275 251 S C -0.417 174.331 174.600 0.248 0.000 1.175 251 S CA -0.182 58.109 58.200 0.152 0.000 0.818 251 S CB 0.951 64.302 63.200 0.251 0.000 1.157 251 S HN 0.874 nan 8.310 nan 0.000 0.482 252 T N -1.012 113.663 114.554 0.203 0.000 2.868 252 T HA 0.624 4.974 4.350 0.001 0.000 0.292 252 T C 1.630 176.346 174.700 0.026 0.000 1.028 252 T CA -0.212 61.944 62.100 0.094 0.000 1.059 252 T CB 0.555 69.426 68.868 0.005 0.000 0.991 252 T HN 1.365 nan 8.240 nan 0.000 0.531 253 A N 1.382 124.166 122.820 -0.061 0.000 1.978 253 A HA 0.144 4.465 4.320 0.001 0.000 0.220 253 A C 2.624 180.165 177.584 -0.072 0.000 1.170 253 A CA 1.736 53.735 52.037 -0.065 0.000 0.636 253 A CB -1.499 17.447 19.000 -0.091 0.000 0.810 253 A HN 1.231 nan 8.150 nan 0.000 0.448 254 A N -0.242 122.538 122.820 -0.067 0.000 1.933 254 A HA -0.161 4.160 4.320 0.001 0.000 0.218 254 A C 1.633 179.188 177.584 -0.049 0.000 1.175 254 A CA 1.856 53.858 52.037 -0.057 0.000 0.628 254 A CB -0.382 18.589 19.000 -0.049 0.000 0.814 254 A HN 0.441 nan 8.150 nan 0.000 0.444 255 D N -1.353 119.030 120.400 -0.028 0.000 2.354 255 D HA 0.029 4.670 4.640 0.001 0.000 0.209 255 D C 1.704 177.972 176.300 -0.055 0.000 1.015 255 D CA 0.450 54.439 54.000 -0.017 0.000 0.867 255 D CB -0.159 40.659 40.800 0.029 0.000 0.933 255 D HN 0.534 nan 8.370 nan 0.000 0.520 256 M N 0.509 120.039 119.600 -0.117 0.000 2.110 256 M HA -0.341 4.140 4.480 0.001 0.000 0.257 256 M C 2.118 178.164 176.300 -0.423 0.000 1.071 256 M CA 1.779 56.855 55.300 -0.375 0.000 1.096 256 M CB 0.104 32.422 32.600 -0.471 0.000 1.300 256 M HN -0.163 nan 8.290 nan 0.000 0.411 257 Q N 0.080 119.719 119.800 -0.269 0.000 2.084 257 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 257 Q C 1.856 177.770 176.000 -0.144 0.000 0.978 257 Q CA 2.350 58.028 55.803 -0.209 0.000 0.844 257 Q CB -0.999 27.653 28.738 -0.143 0.000 0.898 257 Q HN 0.682 nan 8.270 nan 0.000 0.426 258 G N -0.663 108.076 108.800 -0.102 0.000 2.418 258 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 258 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 258 G C 1.452 176.329 174.900 -0.038 0.000 1.158 258 G CA 1.022 46.088 45.100 -0.057 0.000 0.771 258 G HN 0.313 nan 8.290 nan 0.000 0.545 259 V N 0.421 120.317 119.914 -0.029 0.000 2.343 259 V HA -0.159 3.962 4.120 0.001 0.000 0.247 259 V C 3.015 179.137 176.094 0.047 0.000 1.051 259 V CA 1.437 63.766 62.300 0.047 0.000 1.036 259 V CB -0.263 31.668 31.823 0.180 0.000 0.654 259 V HN 0.250 nan 8.190 nan 0.000 0.451 260 V N -0.321 119.556 119.914 -0.061 0.000 2.270 260 V HA -0.259 3.862 4.120 0.001 0.000 0.245 260 V C 2.571 178.647 176.094 -0.030 0.000 1.043 260 V CA 2.643 64.912 62.300 -0.051 0.000 1.014 260 V CB -0.969 30.740 31.823 -0.191 0.000 0.645 260 V HN 0.587 nan 8.190 nan 0.000 0.447 261 T N -0.153 114.370 114.554 -0.052 0.000 2.652 261 T HA -0.211 4.140 4.350 0.001 0.000 0.267 261 T C 1.663 176.356 174.700 -0.012 0.000 1.039 261 T CA 1.866 63.944 62.100 -0.037 0.000 1.153 261 T CB -0.427 68.416 68.868 -0.042 0.000 0.863 261 T HN 0.464 nan 8.240 nan 0.000 0.428 262 D N 0.582 120.980 120.400 -0.004 0.000 2.219 262 D HA 0.001 4.642 4.640 0.001 0.000 0.205 262 D C 2.277 178.595 176.300 0.030 0.000 0.970 262 D CA 0.992 54.997 54.000 0.009 0.000 0.851 262 D CB -0.680 40.124 40.800 0.006 0.000 0.943 262 D HN 0.488 nan 8.370 nan 0.000 0.488 263 G N 0.673 109.502 108.800 0.050 0.000 2.404 263 G HA2 -0.206 3.755 3.960 0.001 0.000 0.215 263 G HA3 -0.206 3.755 3.960 0.001 0.000 0.215 263 G C 1.635 176.626 174.900 0.151 0.000 1.174 263 G CA 0.343 45.499 45.100 0.095 0.000 0.780 263 G HN 0.191 nan 8.290 nan 0.000 0.537 264 M N 0.956 120.607 119.600 0.085 0.000 2.213 264 M HA 0.014 4.494 4.480 0.001 0.000 0.263 264 M C 2.877 179.247 176.300 0.116 0.000 1.062 264 M CA 1.235 56.569 55.300 0.055 0.000 1.105 264 M CB -0.192 32.352 32.600 -0.093 0.000 1.385 264 M HN 0.309 nan 8.290 nan 0.000 0.417 265 A N -0.539 122.317 122.820 0.060 0.000 2.119 265 A HA -0.028 4.293 4.320 0.001 0.000 0.217 265 A C 2.170 179.771 177.584 0.029 0.000 1.153 265 A CA 1.292 53.349 52.037 0.034 0.000 0.692 265 A CB -0.424 18.583 19.000 0.011 0.000 0.799 265 A HN 0.416 nan 8.150 nan 0.000 0.458 266 S N -0.940 114.784 115.700 0.039 0.000 2.527 266 S HA 0.398 4.869 4.470 0.001 0.000 0.222 266 S C 1.103 175.635 174.600 -0.114 0.000 0.985 266 S CA 0.629 58.815 58.200 -0.023 0.000 0.921 266 S CB -0.340 62.848 63.200 -0.021 0.000 0.772 266 S HN 1.621 nan 8.310 nan 0.000 0.529 267 G N 1.163 109.871 108.800 -0.153 0.000 2.781 267 G HA2 -0.168 3.793 3.960 0.001 0.000 0.683 267 G HA3 -0.168 3.793 3.960 0.001 0.000 0.683 267 G C 0.122 174.397 174.900 -1.042 0.000 1.390 267 G CA -0.243 44.603 45.100 -0.423 0.000 0.850 267 G HN 0.280 nan 8.290 nan 0.000 0.557 268 L N 0.603 121.221 121.223 -1.009 0.000 2.079 268 L HA 0.003 4.344 4.340 0.001 0.000 0.210 268 L C 2.736 179.376 176.870 -0.384 0.000 1.081 268 L CA 3.056 57.425 54.840 -0.785 0.000 0.752 268 L CB -0.572 41.331 42.059 -0.261 0.000 0.896 268 L HN 0.806 nan 8.230 nan 0.000 0.433 269 D N -1.304 118.936 120.400 -0.267 0.000 2.309 269 D HA -0.209 4.432 4.640 0.001 0.000 0.212 269 D C 0.938 177.159 176.300 -0.132 0.000 0.968 269 D CA 0.865 54.776 54.000 -0.148 0.000 0.882 269 D CB -0.188 40.549 40.800 -0.105 0.000 0.918 269 D HN 0.380 nan 8.370 nan 0.000 0.503 270 K N 0.264 120.550 120.400 -0.190 0.000 2.414 270 K HA 0.059 4.380 4.320 0.001 0.000 0.204 270 K C -0.289 176.243 176.600 -0.113 0.000 1.026 270 K CA -0.316 55.897 56.287 -0.124 0.000 1.108 270 K CB 0.742 33.175 32.500 -0.111 0.000 0.855 270 K HN -0.139 nan 8.250 nan 0.000 0.517 271 D N 0.475 120.785 120.400 -0.149 0.000 2.945 271 D HA -0.211 4.429 4.640 0.001 0.000 0.225 271 D C -0.919 175.416 176.300 0.057 0.000 1.158 271 D CA 0.669 54.651 54.000 -0.029 0.000 0.805 271 D CB -1.595 39.245 40.800 0.067 0.000 1.098 271 D HN 0.297 nan 8.370 nan 0.000 0.426 272 Y N -2.704 117.596 120.300 -0.000 0.000 3.389 272 Y HA -0.266 4.285 4.550 0.001 0.000 0.213 272 Y C 0.247 176.141 175.900 -0.011 0.000 1.272 272 Y CA 0.611 58.698 58.100 -0.022 0.000 1.444 272 Y CB -1.519 36.923 38.460 -0.030 0.000 1.445 272 Y HN 0.306 nan 8.280 nan 0.000 0.583 273 L N 0.168 121.419 121.223 0.048 0.000 2.436 273 L HA 0.338 4.678 4.340 0.001 0.000 0.268 273 L C 0.176 177.034 176.870 -0.020 0.000 0.974 273 L CA -1.130 53.710 54.840 -0.000 0.000 0.826 273 L CB 2.118 44.113 42.059 -0.106 0.000 1.291 273 L HN 0.052 nan 8.230 nan 0.000 0.406 274 K N 4.312 124.709 120.400 -0.005 0.000 2.419 274 K HA 0.173 4.494 4.320 0.001 0.000 0.282 274 K C -2.257 174.331 176.600 -0.020 0.000 1.056 274 K CA -1.189 55.093 56.287 -0.008 0.000 1.035 274 K CB 0.624 33.125 32.500 0.002 0.000 0.921 274 K HN 0.173 nan 8.250 nan 0.000 0.472 275 P HA -0.112 nan 4.420 nan 0.000 0.260 275 P C -0.972 176.325 177.300 -0.005 0.000 1.172 275 P CA 0.682 63.773 63.100 -0.015 0.000 0.760 275 P CB 0.317 32.010 31.700 -0.011 0.000 0.773 276 D N -0.211 120.189 120.400 0.000 0.000 2.945 276 D HA -0.182 4.459 4.640 0.001 0.000 0.225 276 D C -0.046 176.261 176.300 0.011 0.000 1.158 276 D CA 0.884 54.891 54.000 0.012 0.000 0.805 276 D CB -0.940 39.868 40.800 0.014 0.000 1.098 276 D HN 0.467 nan 8.370 nan 0.000 0.426 277 D N 0.672 121.073 120.400 0.002 0.000 2.426 277 D HA 0.024 4.664 4.640 0.001 0.000 0.261 277 D C 1.431 177.743 176.300 0.019 0.000 1.245 277 D CA 0.744 54.749 54.000 0.008 0.000 0.917 277 D CB 0.730 41.532 40.800 0.004 0.000 1.123 277 D HN 0.217 nan 8.370 nan 0.000 0.508 278 S N 3.948 119.661 115.700 0.022 0.000 2.447 278 S HA -0.152 4.319 4.470 0.001 0.000 0.233 278 S C 1.630 176.250 174.600 0.033 0.000 1.006 278 S CA 0.511 58.728 58.200 0.028 0.000 0.957 278 S CB 0.024 63.239 63.200 0.025 0.000 0.773 278 S HN 0.510 nan 8.310 nan 0.000 0.507 279 R N 0.694 121.215 120.500 0.035 0.000 2.235 279 R HA 0.164 4.505 4.340 0.001 0.000 0.213 279 R C -0.112 176.219 176.300 0.053 0.000 1.059 279 R CA 0.374 56.502 56.100 0.046 0.000 0.997 279 R CB -0.277 30.051 30.300 0.048 0.000 0.884 279 R HN 0.285 nan 8.270 nan 0.000 0.462 280 V N 2.224 122.162 119.914 0.041 0.000 2.415 280 V HA 0.014 4.135 4.120 0.001 0.000 0.267 280 V C 1.503 177.607 176.094 0.016 0.000 1.042 280 V CA 0.226 62.542 62.300 0.026 0.000 1.000 280 V CB 0.816 32.647 31.823 0.012 0.000 1.015 280 V HN 0.209 nan 8.190 nan 0.000 0.478 281 I N 3.612 124.159 120.570 -0.038 0.000 2.286 281 I HA 0.113 4.284 4.170 0.001 0.000 0.245 281 I C 1.126 177.179 176.117 -0.107 0.000 1.104 281 I CA 1.392 62.635 61.300 -0.094 0.000 1.397 281 I CB 0.069 37.944 38.000 -0.209 0.000 1.072 281 I HN 0.726 nan 8.210 nan 0.000 0.417 282 A N -0.327 122.424 122.820 -0.114 0.000 2.608 282 A HA 0.676 4.997 4.320 0.001 0.000 0.292 282 A C -1.383 176.276 177.584 0.124 0.000 1.066 282 A CA -0.467 51.567 52.037 -0.005 0.000 0.676 282 A CB 0.997 19.924 19.000 -0.121 0.000 1.277 282 A HN 0.490 nan 8.150 nan 0.000 0.413 283 H N -1.646 117.489 119.070 0.109 0.000 3.068 283 H HA 0.757 5.314 4.556 0.001 0.000 0.342 283 H C -0.338 175.110 175.328 0.200 0.000 1.284 283 H CA -0.125 56.008 56.048 0.143 0.000 1.181 283 H CB 0.899 30.691 29.762 0.050 0.000 1.898 283 H HN 0.973 nan 8.280 nan 0.000 0.540 284 T N -0.972 113.743 114.554 0.268 0.000 2.884 284 T HA 0.434 4.785 4.350 0.001 0.000 0.277 284 T C 0.107 174.975 174.700 0.280 0.000 0.976 284 T CA -0.986 61.219 62.100 0.176 0.000 0.956 284 T CB 1.190 70.197 68.868 0.231 0.000 1.113 284 T HN 0.893 nan 8.240 nan 0.000 0.554 285 K N -0.062 120.462 120.400 0.208 0.000 2.098 285 K HA 0.553 4.874 4.320 0.001 0.000 0.244 285 K C -0.506 176.241 176.600 0.246 0.000 1.014 285 K CA -1.038 55.389 56.287 0.233 0.000 0.917 285 K CB 0.431 33.023 32.500 0.154 0.000 1.072 285 K HN 0.443 nan 8.250 nan 0.000 0.477 286 L N 2.756 124.120 121.223 0.235 0.000 2.360 286 L HA 0.300 4.641 4.340 0.001 0.000 0.276 286 L C -0.467 176.530 176.870 0.212 0.000 1.121 286 L CA -0.025 54.972 54.840 0.261 0.000 0.845 286 L CB 0.217 42.443 42.059 0.278 0.000 1.143 286 L HN 0.695 nan 8.230 nan 0.000 0.452 287 I N 1.832 122.542 120.570 0.234 0.000 2.740 287 I HA 0.924 5.094 4.170 0.001 0.000 0.303 287 I C 0.259 176.464 176.117 0.147 0.000 1.044 287 I CA -0.676 60.732 61.300 0.180 0.000 1.064 287 I CB 1.894 40.013 38.000 0.198 0.000 1.249 287 I HN 0.600 nan 8.210 nan 0.000 0.433 288 G N 2.140 110.937 108.800 -0.004 0.000 2.705 288 G HA2 0.453 4.413 3.960 0.001 0.000 0.299 288 G HA3 0.453 4.413 3.960 0.001 0.000 0.299 288 G C -0.761 173.824 174.900 -0.525 0.000 1.315 288 G CA -0.830 44.123 45.100 -0.244 0.000 1.045 288 G HN 0.678 nan 8.290 nan 0.000 0.517 289 S N -0.990 114.211 115.700 -0.832 0.000 2.552 289 S HA 0.375 4.846 4.470 0.001 0.000 0.289 289 S C 1.498 175.974 174.600 -0.208 0.000 1.304 289 S CA 1.275 59.107 58.200 -0.613 0.000 1.063 289 S CB 0.638 63.613 63.200 -0.375 0.000 0.848 289 S HN 1.992 nan 8.310 nan 0.000 0.499 290 G N 2.494 111.250 108.800 -0.073 0.000 2.205 290 G HA2 -0.228 3.733 3.960 0.001 0.000 0.261 290 G HA3 -0.228 3.733 3.960 0.001 0.000 0.261 290 G C -0.096 174.805 174.900 0.002 0.000 0.980 290 G CA 0.372 45.462 45.100 -0.018 0.000 0.632 290 G HN 0.652 nan 8.290 nan 0.000 0.533 291 E N 0.256 120.460 120.200 0.007 0.000 2.250 291 E HA 0.643 4.994 4.350 0.001 0.000 0.265 291 E C 0.268 176.912 176.600 0.074 0.000 1.033 291 E CA -0.458 55.962 56.400 0.034 0.000 0.888 291 E CB 1.021 30.739 29.700 0.030 0.000 1.151 291 E HN 0.544 nan 8.360 nan 0.000 0.412 292 K N 0.628 121.066 120.400 0.063 0.000 2.536 292 K HA 0.638 4.959 4.320 0.001 0.000 0.269 292 K C -1.760 174.872 176.600 0.053 0.000 0.965 292 K CA -0.857 55.469 56.287 0.064 0.000 0.860 292 K CB 2.251 34.773 32.500 0.036 0.000 1.423 292 K HN 0.366 nan 8.250 nan 0.000 0.438 293 D N -0.119 120.309 120.400 0.047 0.000 2.769 293 D HA 0.374 5.015 4.640 0.001 0.000 0.219 293 D C -1.696 174.602 176.300 -0.003 0.000 1.245 293 D CA -0.178 53.842 54.000 0.033 0.000 0.801 293 D CB 2.574 43.416 40.800 0.070 0.000 1.598 293 D HN 0.570 nan 8.370 nan 0.000 0.485 294 S N 0.637 116.319 115.700 -0.030 0.000 2.566 294 S HA 0.790 5.260 4.470 0.001 0.000 0.298 294 S C -1.374 173.190 174.600 -0.060 0.000 1.083 294 S CA -0.757 57.397 58.200 -0.076 0.000 0.978 294 S CB 1.969 65.109 63.200 -0.100 0.000 1.073 294 S HN 0.412 nan 8.310 nan 0.000 0.491 295 V N 2.362 122.229 119.914 -0.078 0.000 2.686 295 V HA 0.722 4.843 4.120 0.001 0.000 0.306 295 V C -1.159 174.933 176.094 -0.003 0.000 1.065 295 V CA -0.066 62.229 62.300 -0.009 0.000 0.894 295 V CB 2.117 33.987 31.823 0.079 0.000 1.004 295 V HN 0.940 nan 8.190 nan 0.000 0.424 296 T N 7.703 122.271 114.554 0.023 0.000 2.841 296 T HA 0.775 5.125 4.350 0.001 0.000 0.283 296 T C -0.905 173.865 174.700 0.118 0.000 1.000 296 T CA -0.169 61.913 62.100 -0.031 0.000 0.977 296 T CB 1.164 69.972 68.868 -0.101 0.000 0.979 296 T HN 0.750 nan 8.240 nan 0.000 0.446 297 F N -0.317 119.651 119.950 0.031 0.000 2.613 297 F HA 0.727 5.255 4.527 0.001 0.000 0.314 297 F C -0.621 175.208 175.800 0.048 0.000 1.075 297 F CA -1.524 56.505 58.000 0.047 0.000 0.945 297 F CB 0.845 39.892 39.000 0.079 0.000 1.310 297 F HN 0.312 nan 8.300 nan 0.000 0.467 298 D N 1.409 121.934 120.400 0.209 0.000 2.371 298 D HA 0.130 4.771 4.640 0.001 0.000 0.256 298 D C 0.981 177.382 176.300 0.168 0.000 1.193 298 D CA 0.012 54.076 54.000 0.106 0.000 0.881 298 D CB 1.712 42.576 40.800 0.105 0.000 1.143 298 D HN 0.454 nan 8.370 nan 0.000 0.473 299 V N 3.375 123.308 119.914 0.032 0.000 2.720 299 V HA -0.208 3.913 4.120 0.001 0.000 0.256 299 V C 2.277 178.413 176.094 0.070 0.000 1.082 299 V CA 1.879 64.210 62.300 0.050 0.000 1.101 299 V CB -0.800 31.007 31.823 -0.026 0.000 0.693 299 V HN 0.722 nan 8.190 nan 0.000 0.479 300 S N -0.412 115.326 115.700 0.063 0.000 2.595 300 S HA -0.106 4.365 4.470 0.001 0.000 0.235 300 S C 1.617 176.255 174.600 0.062 0.000 0.974 300 S CA 0.747 58.979 58.200 0.054 0.000 0.942 300 S CB -0.436 62.791 63.200 0.044 0.000 0.766 300 S HN 0.634 nan 8.310 nan 0.000 0.536 301 K N 0.366 120.814 120.400 0.079 0.000 2.487 301 K HA 0.301 4.622 4.320 0.001 0.000 0.192 301 K C -0.030 176.564 176.600 -0.010 0.000 1.027 301 K CA 0.208 56.526 56.287 0.052 0.000 1.054 301 K CB -0.049 32.487 32.500 0.061 0.000 0.824 301 K HN 0.449 nan 8.250 nan 0.000 0.510 302 L N 0.978 122.187 121.223 -0.022 0.000 2.319 302 L HA 0.442 4.783 4.340 0.001 0.000 0.267 302 L C -0.526 176.408 176.870 0.106 0.000 1.011 302 L CA -1.108 53.681 54.840 -0.085 0.000 0.818 302 L CB 1.796 43.701 42.059 -0.257 0.000 1.316 302 L HN -0.072 nan 8.230 nan 0.000 0.432 303 K N -0.248 120.306 120.400 0.256 0.000 2.512 303 K HA 0.533 4.853 4.320 0.001 0.000 0.263 303 K C -1.204 175.508 176.600 0.187 0.000 0.966 303 K CA -0.961 55.432 56.287 0.176 0.000 0.851 303 K CB 2.137 34.723 32.500 0.142 0.000 1.395 303 K HN 0.409 nan 8.250 nan 0.000 0.440 304 E N 0.015 120.281 120.200 0.109 0.000 2.383 304 E HA 0.216 4.566 4.350 0.001 0.000 0.264 304 E C 0.525 177.158 176.600 0.055 0.000 1.050 304 E CA 0.914 57.364 56.400 0.083 0.000 0.896 304 E CB 0.926 30.658 29.700 0.054 0.000 0.982 304 E HN 0.921 nan 8.360 nan 0.000 0.424 305 G N 2.640 111.460 108.800 0.035 0.000 2.420 305 G HA2 -0.327 3.633 3.960 0.001 0.000 0.221 305 G HA3 -0.327 3.633 3.960 0.001 0.000 0.221 305 G C 0.339 175.213 174.900 -0.045 0.000 1.117 305 G CA 0.265 45.365 45.100 -0.000 0.000 0.657 305 G HN 0.580 nan 8.290 nan 0.000 0.512 306 E N 1.016 121.169 120.200 -0.079 0.000 2.373 306 E HA 0.509 4.860 4.350 0.001 0.000 0.267 306 E C 0.065 176.422 176.600 -0.405 0.000 1.032 306 E CA -0.308 55.939 56.400 -0.254 0.000 0.889 306 E CB 0.503 30.003 29.700 -0.332 0.000 0.984 306 E HN 0.285 nan 8.360 nan 0.000 0.425 307 Q N 2.987 122.546 119.800 -0.403 0.000 2.278 307 Q HA 0.246 4.587 4.340 0.001 0.000 0.257 307 Q C -1.917 173.805 176.000 -0.463 0.000 0.928 307 Q CA -0.178 55.441 55.803 -0.307 0.000 0.932 307 Q CB 0.609 29.260 28.738 -0.145 0.000 1.221 307 Q HN 0.414 nan 8.270 nan 0.000 0.434 308 Y N 2.386 122.704 120.300 0.030 0.000 2.528 308 Y HA 0.644 5.194 4.550 0.001 0.000 0.335 308 Y C -0.019 175.913 175.900 0.054 0.000 1.093 308 Y CA -0.989 57.132 58.100 0.035 0.000 1.134 308 Y CB 1.431 39.910 38.460 0.032 0.000 1.253 308 Y HN 0.397 nan 8.280 nan 0.000 0.478 309 M N 2.960 122.694 119.600 0.223 0.000 2.457 309 M HA 0.383 4.864 4.480 0.001 0.000 0.300 309 M C -1.219 175.183 176.300 0.171 0.000 1.141 309 M CA -0.913 54.485 55.300 0.164 0.000 0.901 309 M CB 1.820 34.499 32.600 0.133 0.000 1.687 309 M HN 0.664 nan 8.290 nan 0.000 0.449 310 F N 1.683 121.621 119.950 -0.021 0.000 2.522 310 F HA 0.968 5.496 4.527 0.001 0.000 0.324 310 F C -1.195 174.519 175.800 -0.142 0.000 1.077 310 F CA -1.032 56.658 58.000 -0.517 0.000 0.944 310 F CB 1.293 39.849 39.000 -0.740 0.000 1.175 310 F HN 0.522 nan 8.300 nan 0.000 0.468 311 F N 0.690 120.576 119.950 -0.105 0.000 2.807 311 F HA 0.559 5.086 4.527 0.001 0.000 0.316 311 F C -1.553 174.404 175.800 0.263 0.000 1.162 311 F CA -1.966 56.106 58.000 0.120 0.000 0.910 311 F CB 0.370 39.364 39.000 -0.010 0.000 1.314 311 F HN 0.847 nan 8.300 nan 0.000 0.454 312 C N 1.536 121.150 119.300 0.523 0.000 2.341 312 C HA 0.648 5.108 4.460 0.001 0.000 0.338 312 C C 1.375 176.604 174.990 0.398 0.000 1.257 312 C CA 0.611 59.876 59.018 0.411 0.000 1.883 312 C CB 0.578 28.492 27.740 0.290 0.000 2.334 312 C HN 1.058 nan 8.230 nan 0.000 0.524 313 T N 2.180 116.934 114.554 0.333 0.000 3.122 313 T HA 0.167 4.518 4.350 0.001 0.000 0.250 313 T C 0.209 174.937 174.700 0.047 0.000 1.067 313 T CA -0.201 62.047 62.100 0.248 0.000 0.966 313 T CB -0.380 68.643 68.868 0.258 0.000 1.002 313 T HN 0.636 nan 8.240 nan 0.000 0.542 314 F N 3.527 123.385 119.950 -0.154 0.000 2.572 314 F HA 0.344 4.872 4.527 0.001 0.000 0.370 314 F C -2.316 173.120 175.800 -0.606 0.000 1.103 314 F CA -2.423 55.213 58.000 -0.606 0.000 1.286 314 F CB 0.384 38.964 39.000 -0.700 0.000 1.105 314 F HN -0.053 nan 8.300 nan 0.000 0.583 315 P HA 0.017 nan 4.420 nan 0.000 0.255 315 P C 0.500 177.738 177.300 -0.104 0.000 1.151 315 P CA 2.077 64.838 63.100 -0.564 0.000 0.767 315 P CB -0.003 31.259 31.700 -0.730 0.000 0.736 316 G N 2.621 111.412 108.800 -0.016 0.000 2.284 316 G HA2 -0.385 3.575 3.960 0.001 0.000 0.261 316 G HA3 -0.385 3.575 3.960 0.001 0.000 0.261 316 G C 1.191 176.215 174.900 0.207 0.000 0.997 316 G CA 0.513 45.671 45.100 0.097 0.000 0.621 316 G HN 0.669 nan 8.290 nan 0.000 0.534 317 H N 1.069 120.196 119.070 0.096 0.000 2.422 317 H HA -0.095 4.462 4.556 0.001 0.000 0.298 317 H C 2.946 178.285 175.328 0.017 0.000 1.098 317 H CA 1.575 57.665 56.048 0.069 0.000 1.315 317 H CB 0.036 29.877 29.762 0.131 0.000 1.382 317 H HN 0.697 nan 8.280 nan 0.000 0.523 318 S N 0.817 116.616 115.700 0.165 0.000 2.500 318 S HA -0.084 4.386 4.470 0.001 0.000 0.239 318 S C 2.284 176.896 174.600 0.021 0.000 0.989 318 S CA 0.548 58.805 58.200 0.095 0.000 0.951 318 S CB -0.159 63.063 63.200 0.038 0.000 0.759 318 S HN 0.446 nan 8.310 nan 0.000 0.523 319 A N 1.418 124.248 122.820 0.017 0.000 1.940 319 A HA 0.139 4.460 4.320 0.001 0.000 0.219 319 A C 2.231 179.803 177.584 -0.020 0.000 1.176 319 A CA 1.510 53.541 52.037 -0.010 0.000 0.631 319 A CB -0.466 18.533 19.000 -0.001 0.000 0.814 319 A HN 0.591 nan 8.150 nan 0.000 0.446 320 L N -2.202 119.004 121.223 -0.028 0.000 2.653 320 L HA 0.267 4.608 4.340 0.001 0.000 0.230 320 L C 0.639 177.488 176.870 -0.037 0.000 1.055 320 L CA -0.019 54.795 54.840 -0.043 0.000 0.880 320 L CB 0.120 42.133 42.059 -0.076 0.000 1.195 320 L HN 0.261 nan 8.230 nan 0.000 0.492 321 M N 2.630 122.190 119.600 -0.068 0.000 3.213 321 M HA 0.174 4.655 4.480 0.001 0.000 0.275 321 M C -0.590 175.847 176.300 0.228 0.000 1.424 321 M CA 0.468 55.723 55.300 -0.074 0.000 1.561 321 M CB -0.495 31.814 32.600 -0.486 0.000 1.109 321 M HN 0.086 nan 8.290 nan 0.000 0.552 322 K N 0.027 120.528 120.400 0.169 0.000 2.579 322 K HA 0.933 5.254 4.320 0.001 0.000 0.284 322 K C -0.902 175.441 176.600 -0.429 0.000 0.990 322 K CA -1.133 55.111 56.287 -0.071 0.000 0.880 322 K CB 2.012 34.488 32.500 -0.039 0.000 1.488 322 K HN 0.348 nan 8.250 nan 0.000 0.425 323 G N 0.138 108.355 108.800 -0.972 0.000 2.506 323 G HA2 0.469 4.430 3.960 0.001 0.000 0.292 323 G HA3 0.469 4.430 3.960 0.001 0.000 0.292 323 G C -1.292 173.280 174.900 -0.546 0.000 1.425 323 G CA -0.536 44.049 45.100 -0.859 0.000 0.788 323 G HN 0.803 nan 8.290 nan 0.000 0.490 324 T N -1.716 112.796 114.554 -0.069 0.000 2.909 324 T HA 0.706 5.057 4.350 0.001 0.000 0.286 324 T C -0.321 174.576 174.700 0.329 0.000 1.002 324 T CA -0.565 61.600 62.100 0.109 0.000 1.074 324 T CB 1.796 70.716 68.868 0.086 0.000 0.984 324 T HN 0.990 nan 8.240 nan 0.000 0.495 325 L N 1.858 123.267 121.223 0.310 0.000 2.438 325 L HA 0.679 5.020 4.340 0.001 0.000 0.270 325 L C -1.052 175.981 176.870 0.273 0.000 0.972 325 L CA -0.224 54.803 54.840 0.312 0.000 0.831 325 L CB 2.088 44.359 42.059 0.353 0.000 1.273 325 L HN 0.974 nan 8.230 nan 0.000 0.405 326 T N 4.530 119.191 114.554 0.179 0.000 2.912 326 T HA 0.435 4.786 4.350 0.001 0.000 0.299 326 T C -1.090 173.669 174.700 0.098 0.000 1.052 326 T CA -0.503 61.703 62.100 0.178 0.000 0.996 326 T CB 1.922 70.858 68.868 0.113 0.000 1.070 326 T HN 0.463 nan 8.240 nan 0.000 0.465 327 L N 2.897 124.197 121.223 0.128 0.000 2.281 327 L HA 0.716 5.056 4.340 0.001 0.000 0.285 327 L C -0.326 176.573 176.870 0.047 0.000 1.074 327 L CA 0.295 55.170 54.840 0.059 0.000 0.817 327 L CB 0.129 42.241 42.059 0.089 0.000 1.168 327 L HN 0.520 nan 8.230 nan 0.000 0.434 328 K N 0.000 120.411 120.400 0.019 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.300 56.287 0.021 0.000 0.838 328 K CB 0.000 32.513 32.500 0.021 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543