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 1f0v_1_B DATA FIRST_RESID 201 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.606 176.600 0.010 0.000 0.988 201 K CA 0.000 56.291 56.287 0.007 0.000 0.838 201 K CB 0.000 32.504 32.500 0.007 0.000 1.064 202 E N 2.928 123.135 120.200 0.011 0.000 2.480 202 E HA -0.008 4.343 4.350 0.001 0.000 0.258 202 E C -0.211 176.401 176.600 0.019 0.000 0.984 202 E CA 0.378 56.787 56.400 0.016 0.000 0.930 202 E CB 0.660 30.369 29.700 0.015 0.000 0.936 202 E HN 0.266 nan 8.360 nan 0.000 0.466 203 T N 1.363 115.931 114.554 0.023 0.000 2.828 203 T HA 0.333 4.684 4.350 0.001 0.000 0.290 203 T C 1.185 175.908 174.700 0.037 0.000 1.019 203 T CA -0.211 61.904 62.100 0.024 0.000 1.031 203 T CB 1.583 70.464 68.868 0.022 0.000 1.001 203 T HN 0.495 nan 8.240 nan 0.000 0.531 204 A N 1.282 124.124 122.820 0.036 0.000 1.933 204 A HA 0.208 4.529 4.320 0.001 0.000 0.218 204 A C 2.643 180.281 177.584 0.089 0.000 1.175 204 A CA 1.653 53.724 52.037 0.057 0.000 0.628 204 A CB -1.504 17.519 19.000 0.039 0.000 0.814 204 A HN 1.239 nan 8.150 nan 0.000 0.444 205 A N -0.165 122.694 122.820 0.064 0.000 1.933 205 A HA 0.166 4.486 4.320 0.001 0.000 0.218 205 A C 2.456 180.121 177.584 0.135 0.000 1.175 205 A CA 2.023 54.109 52.037 0.083 0.000 0.628 205 A CB -0.873 18.148 19.000 0.034 0.000 0.814 205 A HN 1.023 nan 8.150 nan 0.000 0.444 206 A N -0.358 122.518 122.820 0.093 0.000 1.968 206 A HA -0.072 4.248 4.320 0.001 0.000 0.217 206 A C 2.084 179.720 177.584 0.086 0.000 1.169 206 A CA 1.760 53.849 52.037 0.086 0.000 0.638 206 A CB -0.384 18.647 19.000 0.052 0.000 0.812 206 A HN 0.560 nan 8.150 nan 0.000 0.446 207 K N -1.240 119.209 120.400 0.083 0.000 2.097 207 K HA -0.170 4.151 4.320 0.001 0.000 0.206 207 K C 1.748 178.387 176.600 0.066 0.000 1.049 207 K CA 1.695 58.013 56.287 0.052 0.000 0.933 207 K CB -0.346 32.185 32.500 0.052 0.000 0.717 207 K HN 0.397 nan 8.250 nan 0.000 0.442 208 F N 2.121 122.091 119.950 0.033 0.000 2.134 208 F HA -0.127 4.400 4.527 0.000 0.000 0.299 208 F C 1.765 177.611 175.800 0.076 0.000 1.097 208 F CA 1.658 59.722 58.000 0.107 0.000 1.264 208 F CB 0.003 39.070 39.000 0.112 0.000 1.001 208 F HN 0.130 nan 8.300 nan 0.000 0.479 209 E N 0.004 120.334 120.200 0.218 0.000 2.051 209 E HA -0.266 4.084 4.350 0.001 0.000 0.192 209 E C 2.323 178.910 176.600 -0.021 0.000 0.991 209 E CA 1.273 57.742 56.400 0.114 0.000 0.799 209 E CB -0.306 29.481 29.700 0.145 0.000 0.748 209 E HN 0.389 nan 8.360 nan 0.000 0.449 210 R N 1.015 121.496 120.500 -0.031 0.000 2.073 210 R HA -0.185 4.155 4.340 0.001 0.000 0.234 210 R C 2.106 178.327 176.300 -0.131 0.000 1.134 210 R CA 1.690 57.761 56.100 -0.048 0.000 0.952 210 R CB 0.038 30.313 30.300 -0.040 0.000 0.850 210 R HN 0.201 nan 8.270 nan 0.000 0.433 211 Q N -1.556 118.029 119.800 -0.358 0.000 2.331 211 Q HA -0.065 4.275 4.340 0.001 0.000 0.203 211 Q C 0.846 176.178 176.000 -1.113 0.000 0.944 211 Q CA 0.781 56.152 55.803 -0.720 0.000 0.892 211 Q CB 0.483 28.591 28.738 -1.050 0.000 0.983 211 Q HN 0.610 nan 8.270 nan 0.000 0.482 212 H N -2.099 116.651 119.070 -0.533 0.000 3.622 212 H HA 0.248 4.805 4.556 0.001 0.000 0.259 212 H C 0.163 175.336 175.328 -0.258 0.000 1.145 212 H CA -0.049 55.612 56.048 -0.644 0.000 1.178 212 H CB 0.902 30.023 29.762 -1.069 0.000 1.542 212 H HN 0.081 nan 8.280 nan 0.000 0.586 213 M N 1.458 121.057 119.600 -0.001 0.000 2.209 213 M HA 0.219 4.700 4.480 0.001 0.000 0.355 213 M C -0.486 175.921 176.300 0.177 0.000 1.171 213 M CA -0.058 55.303 55.300 0.102 0.000 1.069 213 M CB 1.471 34.138 32.600 0.111 0.000 1.622 213 M HN -0.011 nan 8.290 nan 0.000 0.459 214 D N 1.143 121.636 120.400 0.155 0.000 2.714 214 D HA 0.148 4.788 4.640 0.001 0.000 0.264 214 D C 0.596 177.028 176.300 0.220 0.000 1.231 214 D CA -0.020 54.093 54.000 0.189 0.000 0.802 214 D CB 0.675 41.634 40.800 0.266 0.000 1.319 214 D HN 0.567 nan 8.370 nan 0.000 0.528 215 S N -0.433 115.355 115.700 0.146 0.000 2.607 215 S HA -0.099 4.371 4.470 0.001 0.000 0.224 215 S C 1.744 176.411 174.600 0.111 0.000 0.969 215 S CA 0.708 58.986 58.200 0.131 0.000 0.927 215 S CB -0.157 63.100 63.200 0.094 0.000 0.772 215 S HN 0.251 nan 8.310 nan 0.000 0.533 216 S N 0.047 115.811 115.700 0.107 0.000 2.522 216 S HA 0.106 4.577 4.470 0.001 0.000 0.227 216 S C 0.670 175.303 174.600 0.055 0.000 0.986 216 S CA 0.442 58.683 58.200 0.069 0.000 0.929 216 S CB -0.391 62.840 63.200 0.053 0.000 0.769 216 S HN 0.514 nan 8.310 nan 0.000 0.529 217 T N -0.424 114.174 114.554 0.073 0.000 2.903 217 T HA 0.512 4.862 4.350 0.001 0.000 0.299 217 T C 0.380 175.045 174.700 -0.058 0.000 1.093 217 T CA -0.504 61.587 62.100 -0.014 0.000 1.002 217 T CB 1.910 70.741 68.868 -0.060 0.000 1.127 217 T HN 0.051 nan 8.240 nan 0.000 0.488 218 S N 1.443 117.077 115.700 -0.109 0.000 2.527 218 S HA 0.568 5.039 4.470 0.001 0.000 0.222 218 S C 0.552 175.023 174.600 -0.215 0.000 0.985 218 S CA 0.268 58.414 58.200 -0.091 0.000 0.921 218 S CB 0.011 63.179 63.200 -0.052 0.000 0.772 218 S HN 1.028 nan 8.310 nan 0.000 0.529 219 A N 0.372 122.902 122.820 -0.483 0.000 2.544 219 A HA 0.721 5.041 4.320 0.001 0.000 0.291 219 A C -1.256 175.889 177.584 -0.733 0.000 1.055 219 A CA -0.461 51.198 52.037 -0.630 0.000 0.651 219 A CB -0.037 18.805 19.000 -0.263 0.000 1.296 219 A HN 0.372 nan 8.150 nan 0.000 0.431 220 A N 0.671 123.065 122.820 -0.710 0.000 2.488 220 A HA 0.539 4.859 4.320 0.001 0.000 0.249 220 A C 0.762 178.191 177.584 -0.258 0.000 1.083 220 A CA 0.604 52.246 52.037 -0.658 0.000 0.768 220 A CB -0.434 18.190 19.000 -0.627 0.000 1.017 220 A HN 2.085 nan 8.150 nan 0.000 0.496 221 S N 1.358 116.990 115.700 -0.113 0.000 2.256 221 S HA 0.571 5.042 4.470 0.001 0.000 0.210 221 S C -0.356 174.243 174.600 -0.002 0.000 1.329 221 S CA 0.206 58.370 58.200 -0.060 0.000 1.267 221 S CB -0.437 62.728 63.200 -0.058 0.000 1.086 221 S HN 2.139 nan 8.310 nan 0.000 0.468 222 S N 0.766 116.479 115.700 0.022 0.000 2.709 222 S HA 0.223 4.693 4.470 0.001 0.000 0.305 222 S C 0.533 175.179 174.600 0.076 0.000 0.974 222 S CA -0.013 58.215 58.200 0.046 0.000 0.837 222 S CB 0.292 63.524 63.200 0.053 0.000 1.032 222 S HN 1.057 nan 8.310 nan 0.000 0.461 223 S N 2.774 118.510 115.700 0.060 0.000 2.537 223 S HA -0.003 4.467 4.470 0.001 0.000 0.240 223 S C 0.900 175.557 174.600 0.095 0.000 0.981 223 S CA 0.827 59.071 58.200 0.073 0.000 0.948 223 S CB -0.552 62.680 63.200 0.053 0.000 0.759 223 S HN 0.671 nan 8.310 nan 0.000 0.531 224 N N 0.144 118.896 118.700 0.087 0.000 2.230 224 N HA 0.158 4.898 4.740 0.001 0.000 0.202 224 N C 0.708 176.256 175.510 0.064 0.000 1.119 224 N CA -0.025 53.069 53.050 0.073 0.000 0.851 224 N CB -0.217 38.292 38.487 0.036 0.000 0.990 224 N HN 0.553 nan 8.380 nan 0.000 0.497 225 Y N 1.273 121.563 120.300 -0.016 0.000 2.081 225 Y HA -0.334 4.216 4.550 0.001 0.000 0.280 225 Y C 2.257 178.109 175.900 -0.080 0.000 1.163 225 Y CA 1.712 59.776 58.100 -0.059 0.000 1.135 225 Y CB -0.397 38.029 38.460 -0.057 0.000 0.970 225 Y HN 0.061 nan 8.280 nan 0.000 0.498 226 c N 0.765 119.450 118.600 0.141 0.000 2.446 226 c HA -0.167 4.403 4.570 0.001 0.000 0.277 226 c C 2.519 176.555 174.090 -0.089 0.000 1.275 226 c CA 1.129 57.469 56.329 0.017 0.000 1.727 226 c CB -1.379 41.219 42.510 0.146 0.000 2.010 226 c HN 0.637 nan 8.230 nan 0.000 0.486 227 N N 0.942 119.680 118.700 0.064 0.000 2.094 227 N HA -0.171 4.569 4.740 0.001 0.000 0.191 227 N C 1.770 177.262 175.510 -0.031 0.000 1.023 227 N CA 1.507 54.619 53.050 0.103 0.000 0.857 227 N CB -0.540 38.010 38.487 0.104 0.000 1.013 227 N HN 0.674 nan 8.380 nan 0.000 0.426 228 Q N -0.425 119.299 119.800 -0.126 0.000 2.046 228 Q HA 0.039 4.379 4.340 0.001 0.000 0.200 228 Q C 1.958 177.794 176.000 -0.273 0.000 0.975 228 Q CA 0.980 56.672 55.803 -0.186 0.000 0.836 228 Q CB -0.013 28.591 28.738 -0.223 0.000 0.896 228 Q HN 0.292 nan 8.270 nan 0.000 0.428 229 M N -0.371 118.948 119.600 -0.468 0.000 2.236 229 M HA -0.017 4.464 4.480 0.001 0.000 0.266 229 M C 2.000 178.149 176.300 -0.251 0.000 1.070 229 M CA 1.062 56.035 55.300 -0.544 0.000 1.137 229 M CB -0.377 31.505 32.600 -1.197 0.000 1.378 229 M HN 0.311 nan 8.290 nan 0.000 0.426 230 M N -0.227 119.255 119.600 -0.197 0.000 2.213 230 M HA -0.176 4.304 4.480 0.001 0.000 0.263 230 M C 1.987 178.260 176.300 -0.044 0.000 1.062 230 M CA 1.415 56.637 55.300 -0.131 0.000 1.105 230 M CB -1.221 31.079 32.600 -0.500 0.000 1.385 230 M HN 0.092 nan 8.290 nan 0.000 0.417 231 K N 0.127 120.500 120.400 -0.045 0.000 2.076 231 K HA 0.012 4.332 4.320 0.001 0.000 0.204 231 K C 2.167 178.751 176.600 -0.027 0.000 1.051 231 K CA 1.418 57.703 56.287 -0.004 0.000 0.949 231 K CB -0.433 32.062 32.500 -0.009 0.000 0.726 231 K HN 0.116 nan 8.250 nan 0.000 0.443 232 S N 0.079 115.735 115.700 -0.072 0.000 2.423 232 S HA -0.038 4.432 4.470 0.001 0.000 0.231 232 S C 1.318 175.891 174.600 -0.045 0.000 1.014 232 S CA 0.686 58.845 58.200 -0.069 0.000 0.965 232 S CB -0.144 62.985 63.200 -0.118 0.000 0.785 232 S HN 0.227 nan 8.310 nan 0.000 0.495 233 R N 1.422 121.902 120.500 -0.033 0.000 2.356 233 R HA 0.265 4.605 4.340 0.001 0.000 0.234 233 R C 0.349 176.644 176.300 -0.008 0.000 0.929 233 R CA -0.053 56.045 56.100 -0.004 0.000 1.084 233 R CB -1.108 29.228 30.300 0.060 0.000 1.105 233 R HN 0.405 nan 8.270 nan 0.000 0.515 234 N N 0.545 119.244 118.700 -0.002 0.000 2.776 234 N HA -0.171 4.569 4.740 0.001 0.000 0.250 234 N C 0.093 175.611 175.510 0.013 0.000 1.112 234 N CA 0.516 53.572 53.050 0.009 0.000 0.733 234 N CB -1.118 37.370 38.487 0.002 0.000 1.097 234 N HN 0.292 nan 8.380 nan 0.000 0.558 235 L N 0.052 121.283 121.223 0.014 0.000 2.629 235 L HA 0.113 4.453 4.340 0.001 0.000 0.230 235 L C 1.439 178.359 176.870 0.084 0.000 1.151 235 L CA 1.100 55.949 54.840 0.016 0.000 0.924 235 L CB -0.015 42.028 42.059 -0.027 0.000 1.137 235 L HN 0.235 nan 8.230 nan 0.000 0.457 236 T N -6.313 108.311 114.554 0.116 0.000 3.275 236 T HA 0.124 4.474 4.350 0.001 0.000 0.298 236 T C 1.220 176.062 174.700 0.236 0.000 0.988 236 T CA -0.423 61.799 62.100 0.204 0.000 0.936 236 T CB 0.572 69.585 68.868 0.242 0.000 1.159 236 T HN -0.138 nan 8.240 nan 0.000 0.519 237 K N 2.516 123.000 120.400 0.139 0.000 1.978 237 K HA -0.061 4.260 4.320 0.001 0.000 0.214 237 K C 1.342 178.034 176.600 0.153 0.000 1.049 237 K CA 2.104 58.475 56.287 0.140 0.000 0.939 237 K CB -0.204 32.333 32.500 0.061 0.000 0.721 237 K HN 0.328 nan 8.250 nan 0.000 0.441 238 D N -0.495 119.869 120.400 -0.061 0.000 2.407 238 D HA 0.068 4.708 4.640 0.001 0.000 0.208 238 D C 0.047 175.839 176.300 -0.846 0.000 1.083 238 D CA 0.142 53.961 54.000 -0.302 0.000 0.844 238 D CB 0.609 41.311 40.800 -0.163 0.000 0.967 238 D HN 0.316 nan 8.370 nan 0.000 0.506 239 R N -1.095 119.028 120.500 -0.628 0.000 2.741 239 R HA 0.405 4.745 4.340 0.001 0.000 0.276 239 R C -1.551 174.696 176.300 -0.089 0.000 1.028 239 R CA -0.725 55.035 56.100 -0.567 0.000 0.865 239 R CB 0.266 30.381 30.300 -0.308 0.000 1.268 239 R HN -0.168 nan 8.270 nan 0.000 0.475 240 c N 1.650 120.280 118.600 0.050 0.000 2.281 240 c HA 0.339 4.909 4.570 0.001 0.000 0.336 240 c C 0.502 174.677 174.090 0.141 0.000 1.217 240 c CA -0.495 55.932 56.329 0.164 0.000 1.730 240 c CB -0.039 42.531 42.510 0.100 0.000 2.338 240 c HN 0.689 nan 8.230 nan 0.000 0.521 241 K N 4.356 124.864 120.400 0.180 0.000 2.447 241 K HA 0.064 4.385 4.320 0.001 0.000 0.281 241 K C -1.605 175.133 176.600 0.229 0.000 1.031 241 K CA -0.617 55.748 56.287 0.131 0.000 1.019 241 K CB 0.762 33.307 32.500 0.076 0.000 0.918 241 K HN 0.367 nan 8.250 nan 0.000 0.476 242 P HA -0.033 nan 4.420 nan 0.000 0.224 242 P C -0.642 176.772 177.300 0.190 0.000 1.157 242 P CA 0.331 63.524 63.100 0.154 0.000 0.799 242 P CB 0.457 32.199 31.700 0.069 0.000 0.809 243 V N 0.124 120.119 119.914 0.134 0.000 2.569 243 V HA 0.485 4.606 4.120 0.001 0.000 0.301 243 V C -0.807 175.318 176.094 0.052 0.000 1.044 243 V CA -0.509 61.851 62.300 0.099 0.000 0.874 243 V CB 1.706 33.566 31.823 0.062 0.000 1.002 243 V HN -0.057 nan 8.190 nan 0.000 0.424 244 N N 1.867 120.579 118.700 0.020 0.000 2.371 244 N HA 0.573 5.313 4.740 0.001 0.000 0.280 244 N C -1.081 174.360 175.510 -0.116 0.000 1.084 244 N CA -0.261 52.741 53.050 -0.080 0.000 0.892 244 N CB 2.380 40.740 38.487 -0.212 0.000 1.653 244 N HN 0.569 nan 8.380 nan 0.000 0.480 245 T N 2.469 116.942 114.554 -0.136 0.000 2.859 245 T HA 0.537 4.887 4.350 0.001 0.000 0.281 245 T C -0.903 173.623 174.700 -0.291 0.000 1.005 245 T CA -0.130 61.892 62.100 -0.130 0.000 1.025 245 T CB 0.307 69.115 68.868 -0.100 0.000 0.977 245 T HN 0.241 nan 8.240 nan 0.000 0.458 246 F N 1.311 121.251 119.950 -0.016 0.000 2.458 246 F HA 0.641 5.168 4.527 0.001 0.000 0.330 246 F C -0.048 175.553 175.800 -0.331 0.000 1.082 246 F CA -0.931 56.999 58.000 -0.116 0.000 0.995 246 F CB 1.593 40.580 39.000 -0.022 0.000 1.170 246 F HN 0.161 nan 8.300 nan 0.000 0.478 247 V N 2.604 122.414 119.914 -0.174 0.000 2.487 247 V HA 0.277 4.397 4.120 0.001 0.000 0.298 247 V C -0.516 175.395 176.094 -0.305 0.000 1.028 247 V CA -0.869 61.293 62.300 -0.230 0.000 0.860 247 V CB 1.408 33.206 31.823 -0.042 0.000 0.991 247 V HN 0.638 nan 8.190 nan 0.000 0.427 248 H N 3.932 123.044 119.070 0.069 0.000 2.508 248 H HA 0.540 5.097 4.556 0.001 0.000 0.224 248 H C -0.304 175.047 175.328 0.037 0.000 1.723 248 H CA -0.228 55.847 56.048 0.045 0.000 1.251 248 H CB 0.368 30.128 29.762 -0.003 0.000 1.627 248 H HN 0.620 nan 8.280 nan 0.000 0.543 249 E N 0.599 120.861 120.200 0.102 0.000 2.446 249 E HA 0.202 4.552 4.350 0.001 0.000 0.276 249 E C -0.076 176.571 176.600 0.078 0.000 0.969 249 E CA -0.770 55.679 56.400 0.081 0.000 0.800 249 E CB 1.970 31.706 29.700 0.061 0.000 1.341 249 E HN 0.363 nan 8.360 nan 0.000 0.460 250 S N 0.185 115.923 115.700 0.064 0.000 2.573 250 S HA 0.003 4.474 4.470 0.001 0.000 0.277 250 S C 1.194 175.834 174.600 0.066 0.000 1.346 250 S CA -0.464 57.773 58.200 0.060 0.000 1.034 250 S CB 0.530 63.757 63.200 0.045 0.000 0.879 250 S HN 0.537 nan 8.310 nan 0.000 0.528 251 L N 2.624 123.888 121.223 0.069 0.000 2.083 251 L HA 0.036 4.377 4.340 0.001 0.000 0.209 251 L C 2.582 179.481 176.870 0.049 0.000 1.083 251 L CA 2.338 57.224 54.840 0.076 0.000 0.752 251 L CB -1.645 40.458 42.059 0.075 0.000 0.899 251 L HN 0.962 nan 8.230 nan 0.000 0.433 252 A N -0.742 122.099 122.820 0.035 0.000 1.883 252 A HA -0.238 4.082 4.320 0.001 0.000 0.217 252 A C 2.007 179.600 177.584 0.014 0.000 1.186 252 A CA 2.006 54.054 52.037 0.018 0.000 0.624 252 A CB -0.862 18.148 19.000 0.017 0.000 0.822 252 A HN 0.522 nan 8.150 nan 0.000 0.444 253 D N -0.538 119.878 120.400 0.026 0.000 2.144 253 D HA -0.068 4.572 4.640 0.001 0.000 0.200 253 D C 2.037 178.349 176.300 0.019 0.000 0.978 253 D CA 1.260 55.275 54.000 0.025 0.000 0.833 253 D CB -0.294 40.527 40.800 0.035 0.000 0.961 253 D HN 0.234 nan 8.370 nan 0.000 0.470 254 V N 0.759 120.694 119.914 0.035 0.000 2.379 254 V HA -0.201 3.920 4.120 0.001 0.000 0.245 254 V C 2.425 178.501 176.094 -0.030 0.000 1.044 254 V CA 1.359 63.682 62.300 0.038 0.000 1.036 254 V CB -0.477 31.420 31.823 0.123 0.000 0.664 254 V HN 0.173 nan 8.190 nan 0.000 0.453 255 Q N -0.040 119.738 119.800 -0.036 0.000 2.181 255 Q HA -0.199 4.142 4.340 0.001 0.000 0.205 255 Q C 2.338 178.274 176.000 -0.108 0.000 0.980 255 Q CA 1.674 57.421 55.803 -0.093 0.000 0.862 255 Q CB -0.399 28.302 28.738 -0.061 0.000 0.905 255 Q HN 0.680 nan 8.270 nan 0.000 0.429 256 A N 0.302 123.080 122.820 -0.070 0.000 2.070 256 A HA -0.108 4.212 4.320 0.001 0.000 0.220 256 A C 2.225 179.740 177.584 -0.115 0.000 1.159 256 A CA 0.907 52.900 52.037 -0.074 0.000 0.656 256 A CB -0.426 18.557 19.000 -0.027 0.000 0.800 256 A HN 0.215 nan 8.150 nan 0.000 0.453 257 V N -0.839 119.006 119.914 -0.115 0.000 2.568 257 V HA -0.326 3.794 4.120 0.001 0.000 0.253 257 V C 2.358 178.324 176.094 -0.214 0.000 1.072 257 V CA 1.877 64.096 62.300 -0.136 0.000 1.084 257 V CB -1.174 30.603 31.823 -0.076 0.000 0.676 257 V HN 0.719 nan 8.190 nan 0.000 0.469 258 c N -0.095 118.314 118.600 -0.319 0.000 2.443 258 c HA -0.039 4.532 4.570 0.001 0.000 0.290 258 c C 2.220 175.834 174.090 -0.794 0.000 1.476 258 c CA 1.005 56.933 56.329 -0.669 0.000 1.772 258 c CB -1.366 40.852 42.510 -0.485 0.000 1.714 258 c HN 0.552 nan 8.230 nan 0.000 0.562 259 S N -0.530 114.938 115.700 -0.387 0.000 2.664 259 S HA 0.147 4.617 4.470 0.001 0.000 0.245 259 S C 0.624 175.160 174.600 -0.107 0.000 1.019 259 S CA -0.209 57.856 58.200 -0.225 0.000 0.996 259 S CB 0.194 63.326 63.200 -0.114 0.000 0.878 259 S HN 0.678 nan 8.310 nan 0.000 0.493 260 Q N 1.357 121.049 119.800 -0.181 0.000 3.065 260 Q HA 0.353 4.693 4.340 0.001 0.000 0.207 260 Q C 0.090 175.945 176.000 -0.241 0.000 1.165 260 Q CA -0.695 54.803 55.803 -0.508 0.000 0.371 260 Q CB 0.305 28.473 28.738 -0.949 0.000 5.665 260 Q HN 0.074 nan 8.270 nan 0.000 0.313 261 K N 2.451 122.625 120.400 -0.378 0.000 2.338 261 K HA 0.049 4.370 4.320 0.001 0.000 0.290 261 K C -0.583 175.975 176.600 -0.070 0.000 1.069 261 K CA 0.058 56.316 56.287 -0.048 0.000 0.941 261 K CB 0.069 32.571 32.500 0.003 0.000 1.023 261 K HN 0.393 nan 8.250 nan 0.000 0.477 262 N N 3.843 122.478 118.700 -0.108 0.000 2.475 262 N HA 0.083 4.823 4.740 0.001 0.000 0.267 262 N C -0.640 174.692 175.510 -0.298 0.000 1.169 262 N CA -0.392 52.384 53.050 -0.456 0.000 0.947 262 N CB 0.704 39.008 38.487 -0.306 0.000 1.061 262 N HN 0.346 nan 8.380 nan 0.000 0.466 263 V N 0.328 120.031 119.914 -0.352 0.000 3.160 263 V HA 0.827 4.947 4.120 0.001 0.000 0.310 263 V C -0.214 175.765 176.094 -0.192 0.000 1.181 263 V CA -1.188 60.992 62.300 -0.200 0.000 1.047 263 V CB 0.975 32.715 31.823 -0.137 0.000 1.068 263 V HN 0.698 nan 8.190 nan 0.000 0.441 264 A N 0.531 123.278 122.820 -0.121 0.000 2.371 264 A HA 0.618 4.938 4.320 0.001 0.000 0.257 264 A C 0.380 177.913 177.584 -0.084 0.000 1.089 264 A CA -0.133 51.845 52.037 -0.098 0.000 0.794 264 A CB 0.099 19.060 19.000 -0.065 0.000 1.029 264 A HN 1.184 nan 8.150 nan 0.000 0.488 265 c N 1.155 119.712 118.600 -0.071 0.000 2.595 265 c HA 0.265 4.836 4.570 0.001 0.000 0.384 265 c C 2.224 176.293 174.090 -0.035 0.000 1.289 265 c CA -0.112 56.188 56.329 -0.049 0.000 2.372 265 c CB 0.710 43.198 42.510 -0.036 0.000 2.593 265 c HN 1.025 nan 8.230 nan 0.000 0.639 266 K N 1.435 121.820 120.400 -0.025 0.000 2.362 266 K HA -0.127 4.193 4.320 0.001 0.000 0.200 266 K C 0.862 177.453 176.600 -0.014 0.000 1.046 266 K CA 1.858 58.134 56.287 -0.018 0.000 0.952 266 K CB -0.291 32.202 32.500 -0.012 0.000 0.753 266 K HN 0.756 nan 8.250 nan 0.000 0.466 267 N N 0.237 118.929 118.700 -0.013 0.000 2.322 267 N HA 0.061 4.801 4.740 0.001 0.000 0.194 267 N C 1.047 176.549 175.510 -0.014 0.000 1.126 267 N CA 0.665 53.709 53.050 -0.010 0.000 0.845 267 N CB 0.611 39.094 38.487 -0.006 0.000 0.976 267 N HN 0.450 nan 8.380 nan 0.000 0.475 268 G N -0.622 108.166 108.800 -0.020 0.000 2.241 268 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 268 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 268 G C -0.031 174.853 174.900 -0.026 0.000 0.998 268 G CA 0.146 45.233 45.100 -0.022 0.000 0.621 268 G HN 0.484 nan 8.290 nan 0.000 0.519 269 Q N 0.144 119.929 119.800 -0.025 0.000 2.584 269 Q HA 0.411 4.752 4.340 0.001 0.000 0.235 269 Q C 1.708 177.681 176.000 -0.044 0.000 1.079 269 Q CA 0.983 56.770 55.803 -0.026 0.000 0.977 269 Q CB 0.355 29.083 28.738 -0.017 0.000 1.293 269 Q HN 0.542 nan 8.270 nan 0.000 0.553 270 T N -2.928 111.599 114.554 -0.046 0.000 3.054 270 T HA 0.016 4.366 4.350 0.001 0.000 0.255 270 T C 0.582 175.215 174.700 -0.110 0.000 1.035 270 T CA -0.165 61.890 62.100 -0.075 0.000 0.941 270 T CB -0.018 68.817 68.868 -0.055 0.000 1.026 270 T HN 0.614 nan 8.240 nan 0.000 0.533 271 N N 0.859 119.520 118.700 -0.065 0.000 2.455 271 N HA 0.151 4.891 4.740 0.001 0.000 0.258 271 N C -0.488 175.004 175.510 -0.029 0.000 1.158 271 N CA -0.436 52.605 53.050 -0.013 0.000 0.893 271 N CB -0.806 37.722 38.487 0.069 0.000 1.173 271 N HN 0.283 nan 8.380 nan 0.000 0.503 272 c N 0.452 118.911 118.600 -0.234 0.000 2.365 272 c HA 0.598 5.169 4.570 0.001 0.000 0.349 272 c C -0.669 173.097 174.090 -0.541 0.000 1.191 272 c CA -0.386 55.830 56.329 -0.188 0.000 2.114 272 c CB -0.046 42.391 42.510 -0.121 0.000 2.367 272 c HN 0.434 nan 8.230 nan 0.000 0.530 273 Y N 0.639 120.893 120.300 -0.077 0.000 2.457 273 Y HA 0.482 5.032 4.550 0.001 0.000 0.343 273 Y C -0.080 175.760 175.900 -0.100 0.000 0.994 273 Y CA -0.463 57.577 58.100 -0.100 0.000 1.031 273 Y CB 1.245 39.630 38.460 -0.126 0.000 1.246 273 Y HN 0.607 nan 8.280 nan 0.000 0.449 274 Q N 2.118 121.907 119.800 -0.017 0.000 2.316 274 Q HA 0.511 4.852 4.340 0.001 0.000 0.264 274 Q C -0.678 175.287 176.000 -0.058 0.000 0.987 274 Q CA -0.880 54.910 55.803 -0.021 0.000 0.852 274 Q CB 1.330 30.045 28.738 -0.038 0.000 1.287 274 Q HN 0.805 nan 8.270 nan 0.000 0.448 275 S N 3.135 118.842 115.700 0.012 0.000 2.549 275 S HA 0.038 4.508 4.470 0.001 0.000 0.283 275 S C 0.423 175.114 174.600 0.152 0.000 1.320 275 S CA -0.322 57.883 58.200 0.008 0.000 1.058 275 S CB 0.326 63.566 63.200 0.067 0.000 0.882 275 S HN 0.656 nan 8.310 nan 0.000 0.498 276 Y N 2.220 122.607 120.300 0.145 0.000 2.242 276 Y HA 0.046 4.596 4.550 0.001 0.000 0.291 276 Y C 1.618 177.663 175.900 0.242 0.000 1.137 276 Y CA 0.406 58.596 58.100 0.149 0.000 1.181 276 Y CB -0.631 37.880 38.460 0.085 0.000 0.989 276 Y HN 0.579 nan 8.280 nan 0.000 0.527 277 S N -0.626 115.268 115.700 0.323 0.000 2.638 277 S HA 0.382 4.852 4.470 0.001 0.000 0.298 277 S C 0.212 174.749 174.600 -0.104 0.000 1.111 277 S CA -0.742 57.542 58.200 0.140 0.000 1.027 277 S CB 1.380 64.631 63.200 0.085 0.000 1.064 277 S HN 0.292 nan 8.310 nan 0.000 0.525 278 T N 0.144 114.491 114.554 -0.344 0.000 2.860 278 T HA 0.582 4.932 4.350 0.001 0.000 0.299 278 T C -0.163 174.444 174.700 -0.154 0.000 1.045 278 T CA -0.424 61.416 62.100 -0.433 0.000 1.071 278 T CB 0.045 68.691 68.868 -0.371 0.000 0.985 278 T HN 0.483 nan 8.240 nan 0.000 0.537 279 M N 1.378 120.915 119.600 -0.106 0.000 2.572 279 M HA 0.380 4.860 4.480 0.001 0.000 0.299 279 M C 0.061 176.356 176.300 -0.008 0.000 1.205 279 M CA -0.911 54.371 55.300 -0.031 0.000 0.876 279 M CB 2.613 35.210 32.600 -0.005 0.000 1.728 279 M HN 0.751 nan 8.290 nan 0.000 0.458 280 S N 3.221 118.939 115.700 0.030 0.000 2.488 280 S HA 0.584 5.055 4.470 0.001 0.000 0.278 280 S C -0.637 174.031 174.600 0.112 0.000 1.259 280 S CA -0.537 57.709 58.200 0.076 0.000 1.061 280 S CB -0.308 62.956 63.200 0.107 0.000 0.910 280 S HN 0.551 nan 8.310 nan 0.000 0.491 281 I N 1.590 122.223 120.570 0.105 0.000 3.074 281 I HA 0.678 4.848 4.170 0.001 0.000 0.310 281 I C -0.924 175.258 176.117 0.109 0.000 1.153 281 I CA -0.867 60.462 61.300 0.049 0.000 0.993 281 I CB 2.398 40.399 38.000 0.002 0.000 1.237 281 I HN 0.322 nan 8.210 nan 0.000 0.443 282 T N 1.541 116.153 114.554 0.096 0.000 2.841 282 T HA 0.359 4.709 4.350 0.001 0.000 0.285 282 T C -1.126 173.663 174.700 0.148 0.000 0.991 282 T CA -0.376 61.803 62.100 0.130 0.000 0.966 282 T CB 1.194 70.136 68.868 0.123 0.000 0.962 282 T HN 0.484 nan 8.240 nan 0.000 0.438 283 D N 2.024 122.492 120.400 0.113 0.000 2.280 283 D HA 0.343 4.983 4.640 0.001 0.000 0.243 283 D C -0.414 175.978 176.300 0.152 0.000 1.129 283 D CA -0.237 53.826 54.000 0.106 0.000 0.848 283 D CB 0.900 41.746 40.800 0.076 0.000 1.107 283 D HN 0.484 nan 8.370 nan 0.000 0.471 284 c N 4.033 122.730 118.600 0.162 0.000 2.281 284 c HA 0.529 5.100 4.570 0.001 0.000 0.325 284 c C 0.205 174.442 174.090 0.244 0.000 1.282 284 c CA -0.862 55.586 56.329 0.197 0.000 1.640 284 c CB 0.182 42.755 42.510 0.103 0.000 2.288 284 c HN 0.320 nan 8.230 nan 0.000 0.507 285 R N 1.959 122.658 120.500 0.331 0.000 2.575 285 R HA 0.356 4.696 4.340 0.001 0.000 0.293 285 R C -0.436 176.018 176.300 0.258 0.000 0.983 285 R CA -0.489 55.773 56.100 0.271 0.000 0.887 285 R CB 1.802 32.189 30.300 0.144 0.000 1.184 285 R HN 0.879 nan 8.270 nan 0.000 0.445 286 E N 1.790 122.045 120.200 0.093 0.000 2.414 286 E HA 0.017 4.367 4.350 0.001 0.000 0.263 286 E C -0.119 176.414 176.600 -0.110 0.000 1.000 286 E CA 0.045 56.288 56.400 -0.261 0.000 0.914 286 E CB 0.804 30.356 29.700 -0.245 0.000 0.948 286 E HN 0.581 nan 8.360 nan 0.000 0.444 287 T N 0.739 115.211 114.554 -0.136 0.000 2.824 287 T HA 0.348 4.699 4.350 0.001 0.000 0.277 287 T C 1.202 175.870 174.700 -0.054 0.000 0.975 287 T CA -0.326 61.740 62.100 -0.056 0.000 0.966 287 T CB 1.460 70.305 68.868 -0.038 0.000 1.054 287 T HN 0.474 nan 8.240 nan 0.000 0.533 288 G N -0.278 108.506 108.800 -0.027 0.000 2.776 288 G HA2 0.056 4.017 3.960 0.001 0.000 0.209 288 G HA3 0.056 4.017 3.960 0.001 0.000 0.209 288 G C 1.127 176.013 174.900 -0.024 0.000 1.145 288 G CA 0.164 45.251 45.100 -0.021 0.000 0.791 288 G HN 0.677 nan 8.290 nan 0.000 0.530 289 S N -0.530 115.150 115.700 -0.032 0.000 2.539 289 S HA 0.245 4.715 4.470 0.001 0.000 0.221 289 S C 1.017 175.591 174.600 -0.043 0.000 0.987 289 S CA -0.339 57.843 58.200 -0.030 0.000 0.929 289 S CB 0.554 63.741 63.200 -0.022 0.000 0.832 289 S HN 0.258 nan 8.310 nan 0.000 0.492 290 S N 2.374 118.034 115.700 -0.068 0.000 2.548 290 S HA 0.450 4.920 4.470 0.001 0.000 0.277 290 S C -0.404 174.167 174.600 -0.048 0.000 1.315 290 S CA -0.244 57.904 58.200 -0.087 0.000 1.050 290 S CB 0.440 63.533 63.200 -0.177 0.000 0.918 290 S HN 0.377 nan 8.310 nan 0.000 0.497 291 K N 3.953 124.337 120.400 -0.028 0.000 2.651 291 K HA 0.139 4.459 4.320 0.001 0.000 0.259 291 K C -1.613 175.007 176.600 0.032 0.000 1.017 291 K CA -0.672 55.623 56.287 0.012 0.000 0.897 291 K CB 0.665 33.166 32.500 0.003 0.000 1.262 291 K HN 0.706 nan 8.250 nan 0.000 0.460 292 Y N 5.989 126.273 120.300 -0.026 0.000 2.712 292 Y HA 0.047 4.597 4.550 0.001 0.000 0.333 292 Y C -1.448 174.448 175.900 -0.007 0.000 1.225 292 Y CA -0.588 57.506 58.100 -0.011 0.000 1.499 292 Y CB 0.835 39.294 38.460 -0.003 0.000 1.288 292 Y HN 0.519 nan 8.280 nan 0.000 0.575 293 P HA 0.028 nan 4.420 nan 0.000 0.255 293 P C -0.964 176.115 177.300 -0.367 0.000 1.357 293 P CA 0.456 62.958 63.100 -0.996 0.000 0.839 293 P CB 0.187 31.337 31.700 -0.917 0.000 1.356 294 N N 0.538 119.126 118.700 -0.186 0.000 3.044 294 N HA 0.129 4.869 4.740 0.001 0.000 0.254 294 N C -0.320 175.162 175.510 -0.046 0.000 1.253 294 N CA -0.245 52.750 53.050 -0.092 0.000 0.944 294 N CB 0.406 38.848 38.487 -0.076 0.000 1.217 294 N HN 0.101 nan 8.380 nan 0.000 0.498 295 c N 1.151 119.746 118.600 -0.010 0.000 2.652 295 c HA 0.669 5.240 4.570 0.001 0.000 0.412 295 c C 1.019 175.067 174.090 -0.070 0.000 1.294 295 c CA -0.475 55.836 56.329 -0.030 0.000 2.127 295 c CB -0.239 42.331 42.510 0.100 0.000 2.691 295 c HN 0.633 nan 8.230 nan 0.000 0.615 296 A N 2.263 124.938 122.820 -0.242 0.000 2.455 296 A HA 0.801 5.121 4.320 0.001 0.000 0.300 296 A C -1.600 175.773 177.584 -0.352 0.000 1.040 296 A CA -0.366 51.584 52.037 -0.146 0.000 0.697 296 A CB 0.802 19.755 19.000 -0.079 0.000 1.265 296 A HN 0.777 nan 8.150 nan 0.000 0.407 297 Y N 0.505 120.834 120.300 0.048 0.000 2.545 297 Y HA 0.577 5.128 4.550 0.001 0.000 0.348 297 Y C 0.204 176.143 175.900 0.064 0.000 1.002 297 Y CA -0.622 57.516 58.100 0.063 0.000 1.039 297 Y CB 2.334 40.844 38.460 0.084 0.000 1.271 297 Y HN 0.717 nan 8.280 nan 0.000 0.467 298 K N 1.147 121.684 120.400 0.228 0.000 2.156 298 K HA 0.522 4.842 4.320 0.001 0.000 0.271 298 K C -1.094 175.622 176.600 0.192 0.000 0.995 298 K CA -0.326 56.057 56.287 0.160 0.000 0.890 298 K CB 0.907 33.474 32.500 0.111 0.000 1.073 298 K HN 0.702 nan 8.250 nan 0.000 0.454 299 T N 3.016 117.666 114.554 0.159 0.000 2.771 299 T HA 0.289 4.639 4.350 0.001 0.000 0.281 299 T C -1.007 173.753 174.700 0.101 0.000 0.982 299 T CA -0.411 61.782 62.100 0.156 0.000 0.978 299 T CB 1.382 70.349 68.868 0.165 0.000 0.930 299 T HN 0.563 nan 8.240 nan 0.000 0.447 300 T N 4.261 118.869 114.554 0.090 0.000 2.881 300 T HA 0.342 4.692 4.350 0.001 0.000 0.291 300 T C -0.273 174.451 174.700 0.040 0.000 0.990 300 T CA -0.814 61.320 62.100 0.057 0.000 0.976 300 T CB 1.484 70.387 68.868 0.059 0.000 0.970 300 T HN 0.485 nan 8.240 nan 0.000 0.438 301 Q N 1.373 121.181 119.800 0.013 0.000 2.299 301 Q HA 0.734 5.075 4.340 0.001 0.000 0.246 301 Q C -0.323 175.686 176.000 0.015 0.000 0.935 301 Q CA -0.666 55.137 55.803 -0.000 0.000 0.887 301 Q CB 1.419 30.139 28.738 -0.030 0.000 1.223 301 Q HN 0.815 nan 8.270 nan 0.000 0.439 302 A N 2.318 125.151 122.820 0.022 0.000 2.602 302 A HA 0.663 4.983 4.320 0.001 0.000 0.290 302 A C -1.518 176.074 177.584 0.014 0.000 1.114 302 A CA -0.898 51.150 52.037 0.019 0.000 0.683 302 A CB 1.565 20.580 19.000 0.024 0.000 1.281 302 A HN 0.794 nan 8.150 nan 0.000 0.416 303 N N 0.212 118.911 118.700 -0.000 0.000 2.577 303 N HA 0.520 5.261 4.740 0.001 0.000 0.275 303 N C -1.340 174.142 175.510 -0.047 0.000 1.091 303 N CA -0.371 52.665 53.050 -0.023 0.000 0.843 303 N CB 1.691 40.162 38.487 -0.027 0.000 1.295 303 N HN 0.581 nan 8.380 nan 0.000 0.530 304 K N 0.481 120.843 120.400 -0.063 0.000 2.509 304 K HA 0.412 4.732 4.320 0.001 0.000 0.266 304 K C -1.319 175.210 176.600 -0.119 0.000 0.987 304 K CA -0.929 55.320 56.287 -0.063 0.000 0.868 304 K CB 1.493 34.008 32.500 0.024 0.000 1.421 304 K HN 0.402 nan 8.250 nan 0.000 0.444 305 H N 1.222 120.306 119.070 0.024 0.000 2.722 305 H HA 0.181 4.737 4.556 0.001 0.000 0.328 305 H C 0.088 175.422 175.328 0.011 0.000 1.067 305 H CA -0.299 55.763 56.048 0.023 0.000 1.447 305 H CB 0.124 29.902 29.762 0.027 0.000 1.469 305 H HN 0.384 nan 8.280 nan 0.000 0.544 306 I N 0.687 121.316 120.570 0.097 0.000 2.577 306 I HA 0.459 4.629 4.170 0.001 0.000 0.300 306 I C -0.523 175.624 176.117 0.050 0.000 0.990 306 I CA -0.622 60.711 61.300 0.055 0.000 1.283 306 I CB 1.118 39.140 38.000 0.036 0.000 1.411 306 I HN 0.421 nan 8.210 nan 0.000 0.515 307 I N 5.822 126.408 120.570 0.026 0.000 2.439 307 I HA 0.428 4.598 4.170 0.001 0.000 0.285 307 I C -0.501 175.623 176.117 0.012 0.000 1.021 307 I CA -0.844 60.464 61.300 0.013 0.000 1.091 307 I CB 1.850 39.847 38.000 -0.004 0.000 1.242 307 I HN 0.551 nan 8.210 nan 0.000 0.439 308 V N 2.590 122.518 119.914 0.024 0.000 2.864 308 V HA 0.922 5.043 4.120 0.001 0.000 0.314 308 V C 0.011 176.123 176.094 0.029 0.000 1.073 308 V CA -0.783 61.526 62.300 0.015 0.000 0.956 308 V CB 1.741 33.534 31.823 -0.049 0.000 1.023 308 V HN 0.725 nan 8.190 nan 0.000 0.435 309 A N 1.981 124.808 122.820 0.012 0.000 2.301 309 A HA 0.732 5.053 4.320 0.001 0.000 0.298 309 A C -0.087 177.494 177.584 -0.006 0.000 1.185 309 A CA -0.291 51.764 52.037 0.030 0.000 0.830 309 A CB 0.255 19.269 19.000 0.022 0.000 1.112 309 A HN 1.127 nan 8.150 nan 0.000 0.508 310 c N 1.676 120.307 118.600 0.052 0.000 2.456 310 c HA 0.798 5.368 4.570 0.001 0.000 0.325 310 c C 0.112 174.193 174.090 -0.015 0.000 1.217 310 c CA -0.505 55.800 56.329 -0.040 0.000 1.687 310 c CB 0.873 43.316 42.510 -0.113 0.000 2.270 310 c HN 0.943 nan 8.230 nan 0.000 0.499 311 E N 0.088 120.257 120.200 -0.052 0.000 2.383 311 E HA 0.701 5.051 4.350 0.001 0.000 0.275 311 E C -0.391 176.182 176.600 -0.045 0.000 0.918 311 E CA -0.413 55.968 56.400 -0.031 0.000 0.764 311 E CB 2.707 32.395 29.700 -0.020 0.000 1.252 311 E HN 0.926 nan 8.360 nan 0.000 0.449 312 G N 0.852 109.631 108.800 -0.036 0.000 2.645 312 G HA2 0.469 4.429 3.960 0.001 0.000 0.292 312 G HA3 0.469 4.429 3.960 0.001 0.000 0.292 312 G C -1.584 173.282 174.900 -0.056 0.000 1.415 312 G CA -0.791 44.285 45.100 -0.041 0.000 0.785 312 G HN 0.428 nan 8.290 nan 0.000 0.483 313 N N 1.079 119.719 118.700 -0.100 0.000 2.531 313 N HA 0.517 5.257 4.740 0.001 0.000 0.268 313 N C -2.765 172.630 175.510 -0.192 0.000 1.023 313 N CA -0.832 52.135 53.050 -0.139 0.000 0.896 313 N CB 2.135 40.515 38.487 -0.179 0.000 1.233 313 N HN 0.241 nan 8.380 nan 0.000 0.512 314 P HA -0.082 nan 4.420 nan 0.000 0.265 314 P C -0.864 176.382 177.300 -0.089 0.000 1.187 314 P CA 0.277 63.369 63.100 -0.013 0.000 0.766 314 P CB 0.295 32.003 31.700 0.013 0.000 0.820 315 Y N 1.376 121.662 120.300 -0.023 0.000 2.465 315 Y HA 0.292 4.843 4.550 0.001 0.000 0.331 315 Y C 1.071 176.956 175.900 -0.026 0.000 1.102 315 Y CA 0.143 58.228 58.100 -0.026 0.000 1.358 315 Y CB 0.243 38.688 38.460 -0.025 0.000 1.213 315 Y HN 0.099 nan 8.280 nan 0.000 0.525 316 V N 1.725 121.658 119.914 0.032 0.000 3.078 316 V HA 0.756 4.876 4.120 0.001 0.000 0.311 316 V C -2.673 173.422 176.094 0.001 0.000 1.138 316 V CA -2.881 59.429 62.300 0.015 0.000 1.007 316 V CB 1.410 33.221 31.823 -0.019 0.000 1.045 316 V HN 0.510 nan 8.190 nan 0.000 0.432 317 P HA 0.492 nan 4.420 nan 0.000 0.275 317 P C 0.321 177.578 177.300 -0.071 0.000 1.227 317 P CA -0.009 63.080 63.100 -0.018 0.000 0.781 317 P CB 1.325 33.032 31.700 0.013 0.000 0.906 318 V N -1.905 117.912 119.914 -0.161 0.000 3.451 318 V HA 0.341 4.462 4.120 0.001 0.000 0.288 318 V C -0.060 175.742 176.094 -0.487 0.000 1.502 318 V CA 0.349 62.442 62.300 -0.345 0.000 1.026 318 V CB -0.503 31.019 31.823 -0.503 0.000 0.840 318 V HN 0.496 nan 8.190 nan 0.000 0.437 319 H N -0.130 118.968 119.070 0.046 0.000 3.038 319 H HA 0.492 5.048 4.556 0.000 0.000 0.362 319 H C -1.915 173.455 175.328 0.070 0.000 1.167 319 H CA -1.014 55.073 56.048 0.065 0.000 1.197 319 H CB 2.109 31.892 29.762 0.034 0.000 1.840 319 H HN 0.223 nan 8.280 nan 0.000 0.540 320 F N 2.108 122.139 119.950 0.135 0.000 2.391 320 F HA 0.167 4.694 4.527 0.000 0.000 0.359 320 F C 0.842 176.681 175.800 0.065 0.000 1.122 320 F CA -0.262 57.783 58.000 0.075 0.000 1.120 320 F CB 0.698 39.728 39.000 0.049 0.000 1.142 320 F HN 0.525 nan 8.300 nan 0.000 0.483 321 D N 3.538 123.753 120.400 -0.309 0.000 2.197 321 D HA 0.393 5.034 4.640 0.001 0.000 0.212 321 D C -0.144 176.118 176.300 -0.063 0.000 0.963 321 D CA 1.317 55.245 54.000 -0.119 0.000 0.864 321 D CB 0.461 41.180 40.800 -0.135 0.000 1.009 321 D HN 0.626 nan 8.370 nan 0.000 0.479 322 A N -1.529 121.139 122.820 -0.253 0.000 2.490 322 A HA 0.620 4.941 4.320 0.001 0.000 0.292 322 A C -1.250 176.335 177.584 0.002 0.000 1.047 322 A CA -0.606 51.450 52.037 0.032 0.000 0.632 322 A CB 0.844 19.848 19.000 0.006 0.000 1.323 322 A HN -0.049 nan 8.150 nan 0.000 0.448 323 S N -1.195 114.599 115.700 0.157 0.000 2.568 323 S HA 0.872 5.343 4.470 0.001 0.000 0.293 323 S C -0.408 174.234 174.600 0.069 0.000 1.089 323 S CA 0.069 58.350 58.200 0.136 0.000 0.945 323 S CB 1.771 65.112 63.200 0.234 0.000 1.077 323 S HN 2.040 nan 8.310 nan 0.000 0.485 324 V N 0.000 119.941 119.914 0.045 0.000 2.409 324 V HA 0.000 4.120 4.120 0.001 0.000 0.244 324 V CA 0.000 62.317 62.300 0.028 0.000 1.235 324 V CB 0.000 31.828 31.823 0.009 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556