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 1fsx_1_B DATA FIRST_RESID 202 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 202 M HA 0.000 nan 4.480 nan 0.000 0.227 202 M C 0.000 176.275 176.300 -0.041 0.000 1.140 202 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 202 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 203 L N 1.609 122.805 121.223 -0.045 0.000 2.838 203 L HA 0.782 5.124 4.340 0.003 0.000 0.266 203 L C 0.018 176.864 176.870 -0.040 0.000 1.040 203 L CA -0.885 53.928 54.840 -0.046 0.000 0.906 203 L CB 1.404 43.425 42.059 -0.063 0.000 1.501 203 L HN 0.764 nan 8.230 nan 0.000 0.407 204 T N -1.651 112.881 114.554 -0.036 0.000 2.791 204 T HA 0.339 4.691 4.350 0.003 0.000 0.323 204 T C 1.215 175.896 174.700 -0.031 0.000 1.082 204 T CA 0.350 62.432 62.100 -0.029 0.000 1.084 204 T CB 1.116 69.969 68.868 -0.025 0.000 0.992 204 T HN 1.002 nan 8.240 nan 0.000 0.547 205 A N 0.901 123.706 122.820 -0.024 0.000 2.015 205 A HA -0.014 4.308 4.320 0.003 0.000 0.219 205 A C 2.280 179.852 177.584 -0.020 0.000 1.163 205 A CA 1.427 53.451 52.037 -0.022 0.000 0.646 205 A CB -0.855 18.135 19.000 -0.016 0.000 0.806 205 A HN 1.022 nan 8.150 nan 0.000 0.448 206 E N -0.151 120.038 120.200 -0.018 0.000 2.230 206 E HA -0.120 4.232 4.350 0.003 0.000 0.192 206 E C 1.513 178.101 176.600 -0.020 0.000 0.987 206 E CA 0.906 57.298 56.400 -0.014 0.000 0.841 206 E CB -0.307 29.387 29.700 -0.011 0.000 0.783 206 E HN 0.709 nan 8.360 nan 0.000 0.481 207 E N 1.615 121.795 120.200 -0.033 0.000 2.028 207 E HA -0.154 4.198 4.350 0.003 0.000 0.190 207 E C 2.048 178.611 176.600 -0.061 0.000 0.984 207 E CA 0.917 57.287 56.400 -0.050 0.000 0.800 207 E CB -0.085 29.578 29.700 -0.060 0.000 0.758 207 E HN 0.148 nan 8.360 nan 0.000 0.448 208 K N 0.844 121.208 120.400 -0.061 0.000 2.127 208 K HA -0.227 4.095 4.320 0.003 0.000 0.208 208 K C 2.014 178.591 176.600 -0.039 0.000 1.047 208 K CA 1.442 57.689 56.287 -0.067 0.000 0.927 208 K CB -0.095 32.373 32.500 -0.053 0.000 0.716 208 K HN 0.099 nan 8.250 nan 0.000 0.450 209 A N 0.473 123.284 122.820 -0.016 0.000 1.930 209 A HA 0.045 4.366 4.320 0.003 0.000 0.215 209 A C 2.262 179.867 177.584 0.036 0.000 1.176 209 A CA 1.371 53.415 52.037 0.011 0.000 0.632 209 A CB -0.597 18.410 19.000 0.012 0.000 0.819 209 A HN 0.448 nan 8.150 nan 0.000 0.445 210 A N -0.516 122.318 122.820 0.022 0.000 1.902 210 A HA -0.012 4.310 4.320 0.003 0.000 0.217 210 A C 2.253 179.896 177.584 0.098 0.000 1.181 210 A CA 1.830 53.896 52.037 0.048 0.000 0.623 210 A CB -0.901 18.104 19.000 0.008 0.000 0.818 210 A HN 0.334 nan 8.150 nan 0.000 0.443 211 V N 0.475 120.403 119.914 0.023 0.000 2.244 211 V HA -0.231 3.890 4.120 0.003 0.000 0.244 211 V C 3.062 179.272 176.094 0.194 0.000 1.042 211 V CA 2.589 64.891 62.300 0.003 0.000 1.006 211 V CB -1.151 30.479 31.823 -0.323 0.000 0.641 211 V HN 0.838 nan 8.190 nan 0.000 0.446 212 T N -1.054 113.562 114.554 0.103 0.000 2.849 212 T HA -0.169 4.183 4.350 0.003 0.000 0.270 212 T C 1.817 176.658 174.700 0.234 0.000 1.066 212 T CA 1.531 63.728 62.100 0.162 0.000 1.130 212 T CB -0.496 68.412 68.868 0.067 0.000 0.864 212 T HN 0.471 nan 8.240 nan 0.000 0.481 213 A N 0.723 123.665 122.820 0.203 0.000 1.929 213 A HA 0.199 4.520 4.320 0.003 0.000 0.216 213 A C 2.001 179.724 177.584 0.233 0.000 1.176 213 A CA 1.120 53.267 52.037 0.183 0.000 0.628 213 A CB -0.947 18.141 19.000 0.146 0.000 0.816 213 A HN 0.557 nan 8.150 nan 0.000 0.444 214 F N -1.345 118.703 119.950 0.165 0.000 2.293 214 F HA -0.048 4.480 4.527 0.002 0.000 0.297 214 F C 2.021 177.904 175.800 0.138 0.000 1.089 214 F CA 0.969 59.045 58.000 0.127 0.000 1.377 214 F CB -0.187 38.930 39.000 0.195 0.000 1.051 214 F HN 0.507 nan 8.300 nan 0.000 0.511 215 W N 1.491 122.918 121.300 0.211 0.000 2.421 215 W HA -0.085 4.575 4.660 -0.001 0.000 0.270 215 W C 2.008 178.509 176.519 -0.029 0.000 1.233 215 W CA 1.226 58.639 57.345 0.113 0.000 1.226 215 W CB -0.549 29.046 29.460 0.225 0.000 1.121 215 W HN 0.197 nan 8.180 nan 0.000 0.579 216 G N 1.279 110.104 108.800 0.042 0.000 2.422 216 G HA2 -0.326 3.635 3.960 0.003 0.000 0.218 216 G HA3 -0.326 3.635 3.960 0.003 0.000 0.218 216 G C 1.424 176.223 174.900 -0.168 0.000 1.146 216 G CA 1.134 46.209 45.100 -0.041 0.000 0.769 216 G HN 0.427 nan 8.290 nan 0.000 0.547 217 K N 0.334 120.581 120.400 -0.255 0.000 2.505 217 K HA 0.261 4.583 4.320 0.003 0.000 0.192 217 K C -0.137 176.340 176.600 -0.206 0.000 1.025 217 K CA -0.160 55.999 56.287 -0.214 0.000 1.086 217 K CB 0.316 32.724 32.500 -0.153 0.000 0.840 217 K HN 0.102 nan 8.250 nan 0.000 0.514 218 V N 3.246 122.893 119.914 -0.446 0.000 2.432 218 V HA 0.079 4.200 4.120 0.003 0.000 0.271 218 V C 0.074 175.957 176.094 -0.352 0.000 1.046 218 V CA -0.686 61.341 62.300 -0.456 0.000 0.945 218 V CB 0.951 32.157 31.823 -1.029 0.000 0.992 218 V HN 0.196 nan 8.190 nan 0.000 0.471 219 K N 4.694 124.972 120.400 -0.204 0.000 2.220 219 K HA 0.207 4.528 4.320 0.003 0.000 0.283 219 K C 0.971 177.475 176.600 -0.160 0.000 1.098 219 K CA -0.186 56.003 56.287 -0.163 0.000 0.928 219 K CB 1.184 33.606 32.500 -0.129 0.000 1.214 219 K HN 0.477 nan 8.250 nan 0.000 0.442 220 V N 2.164 121.983 119.914 -0.158 0.000 2.688 220 V HA -0.275 3.846 4.120 0.003 0.000 0.256 220 V C 1.763 177.834 176.094 -0.038 0.000 1.084 220 V CA 1.993 64.239 62.300 -0.090 0.000 1.103 220 V CB -0.436 31.375 31.823 -0.020 0.000 0.688 220 V HN 0.673 nan 8.190 nan 0.000 0.480 221 D N -0.019 120.355 120.400 -0.043 0.000 2.097 221 D HA -0.194 4.448 4.640 0.003 0.000 0.197 221 D C 1.860 178.140 176.300 -0.034 0.000 0.984 221 D CA 1.261 55.245 54.000 -0.026 0.000 0.826 221 D CB -0.148 40.635 40.800 -0.029 0.000 0.973 221 D HN 0.524 nan 8.370 nan 0.000 0.460 222 E N 0.768 120.933 120.200 -0.058 0.000 2.016 222 E HA -0.081 4.271 4.350 0.003 0.000 0.190 222 E C 2.549 179.111 176.600 -0.064 0.000 0.985 222 E CA 0.569 56.930 56.400 -0.065 0.000 0.802 222 E CB -0.002 29.645 29.700 -0.088 0.000 0.762 222 E HN 0.005 nan 8.360 nan 0.000 0.448 223 V N 1.195 121.060 119.914 -0.081 0.000 2.287 223 V HA -0.253 3.868 4.120 0.003 0.000 0.248 223 V C 2.334 178.402 176.094 -0.042 0.000 1.053 223 V CA 2.079 64.332 62.300 -0.077 0.000 1.027 223 V CB -1.202 30.557 31.823 -0.108 0.000 0.646 223 V HN 0.459 nan 8.190 nan 0.000 0.447 224 G N 0.152 108.940 108.800 -0.019 0.000 2.459 224 G HA2 -0.202 3.759 3.960 0.003 0.000 0.217 224 G HA3 -0.202 3.759 3.960 0.003 0.000 0.217 224 G C 1.635 176.550 174.900 0.024 0.000 1.183 224 G CA 1.011 46.124 45.100 0.022 0.000 0.776 224 G HN 0.604 nan 8.290 nan 0.000 0.552 225 G N 0.078 108.887 108.800 0.015 0.000 2.432 225 G HA2 -0.130 3.832 3.960 0.003 0.000 0.219 225 G HA3 -0.130 3.832 3.960 0.003 0.000 0.219 225 G C 1.546 176.445 174.900 -0.001 0.000 1.135 225 G CA 1.180 46.292 45.100 0.019 0.000 0.767 225 G HN 0.554 nan 8.290 nan 0.000 0.550 226 E N 0.362 120.550 120.200 -0.019 0.000 2.072 226 E HA 0.025 4.377 4.350 0.003 0.000 0.190 226 E C 2.780 179.363 176.600 -0.028 0.000 0.982 226 E CA 0.828 57.209 56.400 -0.032 0.000 0.803 226 E CB -0.191 29.481 29.700 -0.048 0.000 0.755 226 E HN 0.310 nan 8.360 nan 0.000 0.453 227 A N 1.210 124.018 122.820 -0.020 0.000 1.858 227 A HA -0.176 4.146 4.320 0.003 0.000 0.216 227 A C 2.152 179.738 177.584 0.003 0.000 1.190 227 A CA 1.363 53.395 52.037 -0.008 0.000 0.617 227 A CB -0.752 18.244 19.000 -0.007 0.000 0.827 227 A HN 0.378 nan 8.150 nan 0.000 0.443 228 L N 0.049 121.278 121.223 0.011 0.000 2.046 228 L HA -0.001 4.341 4.340 0.003 0.000 0.208 228 L C 2.429 179.257 176.870 -0.070 0.000 1.077 228 L CA 2.236 57.069 54.840 -0.011 0.000 0.747 228 L CB -1.015 41.063 42.059 0.031 0.000 0.896 228 L HN 0.323 nan 8.230 nan 0.000 0.432 229 G N -0.803 107.969 108.800 -0.047 0.000 2.446 229 G HA2 -0.273 3.688 3.960 0.003 0.000 0.217 229 G HA3 -0.273 3.688 3.960 0.003 0.000 0.217 229 G C 1.748 176.606 174.900 -0.070 0.000 1.168 229 G CA 0.779 45.843 45.100 -0.060 0.000 0.771 229 G HN 0.379 nan 8.290 nan 0.000 0.551 230 R N -0.529 119.938 120.500 -0.055 0.000 2.120 230 R HA 0.008 4.350 4.340 0.003 0.000 0.234 230 R C 2.476 178.737 176.300 -0.066 0.000 1.123 230 R CA 0.963 57.024 56.100 -0.065 0.000 0.975 230 R CB -0.438 29.834 30.300 -0.047 0.000 0.866 230 R HN 0.390 nan 8.270 nan 0.000 0.446 231 L N 1.142 122.352 121.223 -0.023 0.000 1.994 231 L HA -0.155 4.186 4.340 0.003 0.000 0.208 231 L C 1.942 178.783 176.870 -0.048 0.000 1.071 231 L CA 1.706 56.570 54.840 0.041 0.000 0.745 231 L CB -0.375 41.702 42.059 0.030 0.000 0.892 231 L HN 0.114 nan 8.230 nan 0.000 0.431 232 L N -1.568 119.583 121.223 -0.120 0.000 2.131 232 L HA -0.195 4.147 4.340 0.003 0.000 0.210 232 L C 2.330 179.118 176.870 -0.137 0.000 1.092 232 L CA 0.913 55.666 54.840 -0.145 0.000 0.759 232 L CB -0.602 41.351 42.059 -0.177 0.000 0.903 232 L HN 0.188 nan 8.230 nan 0.000 0.435 233 V N -0.992 118.840 119.914 -0.137 0.000 2.302 233 V HA -0.163 3.958 4.120 0.003 0.000 0.243 233 V C 2.320 178.285 176.094 -0.214 0.000 1.036 233 V CA 1.233 63.449 62.300 -0.140 0.000 1.020 233 V CB 0.005 31.760 31.823 -0.114 0.000 0.657 233 V HN 0.164 nan 8.190 nan 0.000 0.453 234 V N -1.333 118.385 119.914 -0.327 0.000 2.626 234 V HA -0.139 3.983 4.120 0.003 0.000 0.252 234 V C 0.767 176.354 176.094 -0.844 0.000 1.067 234 V CA 1.367 63.312 62.300 -0.591 0.000 1.081 234 V CB -0.758 30.587 31.823 -0.797 0.000 0.686 234 V HN 0.638 nan 8.190 nan 0.000 0.468 235 Y N -1.283 118.791 120.300 -0.377 0.000 2.584 235 Y HA 0.406 4.957 4.550 0.002 0.000 0.358 235 Y C -1.907 173.457 175.900 -0.893 0.000 1.028 235 Y CA -2.928 54.630 58.100 -0.904 0.000 1.148 235 Y CB 0.384 38.220 38.460 -1.040 0.000 1.126 235 Y HN 0.153 nan 8.280 nan 0.000 0.658 236 P HA -0.221 nan 4.420 nan 0.000 0.219 236 P C 1.190 178.483 177.300 -0.011 0.000 1.144 236 P CA 1.911 64.939 63.100 -0.119 0.000 0.806 236 P CB -0.075 31.633 31.700 0.014 0.000 0.771 237 W N -0.426 120.960 121.300 0.145 0.000 2.525 237 W HA -0.053 4.609 4.660 0.003 0.000 0.259 237 W C 1.521 178.171 176.519 0.218 0.000 1.253 237 W CA 1.315 58.743 57.345 0.139 0.000 1.262 237 W CB -2.384 27.149 29.460 0.122 0.000 1.122 237 W HN -0.054 nan 8.180 nan 0.000 0.607 238 T N -1.743 112.752 114.554 -0.098 0.000 3.113 238 T HA -0.095 4.257 4.350 0.003 0.000 0.263 238 T C 1.485 176.438 174.700 0.422 0.000 1.143 238 T CA 1.270 63.499 62.100 0.215 0.000 1.090 238 T CB -0.397 68.486 68.868 0.024 0.000 0.922 238 T HN 0.473 nan 8.240 nan 0.000 0.521 239 Q N 1.109 121.050 119.800 0.236 0.000 2.230 239 Q HA -0.032 4.310 4.340 0.003 0.000 0.202 239 Q C 2.519 178.642 176.000 0.205 0.000 0.963 239 Q CA 1.093 57.040 55.803 0.240 0.000 0.866 239 Q CB -0.239 28.563 28.738 0.106 0.000 0.931 239 Q HN 0.760 nan 8.270 nan 0.000 0.452 240 R N -0.112 120.441 120.500 0.088 0.000 2.241 240 R HA -0.112 4.229 4.340 0.003 0.000 0.224 240 R C 1.082 177.215 176.300 -0.278 0.000 1.101 240 R CA 1.260 57.288 56.100 -0.120 0.000 0.995 240 R CB -0.317 29.843 30.300 -0.234 0.000 0.870 240 R HN 0.168 nan 8.270 nan 0.000 0.463 241 F N -0.274 119.616 119.950 -0.099 0.000 2.664 241 F HA 0.197 4.726 4.527 0.003 0.000 0.296 241 F C 0.579 175.900 175.800 -0.798 0.000 1.125 241 F CA 0.258 57.998 58.000 -0.433 0.000 1.444 241 F CB 0.345 39.001 39.000 -0.574 0.000 1.114 241 F HN -0.090 nan 8.300 nan 0.000 0.576 242 F N -0.011 119.865 119.950 -0.122 0.000 2.855 242 F HA 0.176 4.704 4.527 0.002 0.000 0.317 242 F C 1.675 177.371 175.800 -0.173 0.000 1.169 242 F CA -0.692 57.058 58.000 -0.415 0.000 1.299 242 F CB -0.798 37.807 39.000 -0.658 0.000 0.962 242 F HN 0.031 nan 8.300 nan 0.000 0.506 243 E N -0.114 120.099 120.200 0.023 0.000 2.333 243 E HA -0.186 4.166 4.350 0.003 0.000 0.198 243 E C 1.696 178.362 176.600 0.111 0.000 1.007 243 E CA 1.497 57.934 56.400 0.062 0.000 0.845 243 E CB -0.252 29.456 29.700 0.013 0.000 0.766 243 E HN 0.377 nan 8.360 nan 0.000 0.507 244 S N -0.360 115.431 115.700 0.151 0.000 2.593 244 S HA 0.091 4.563 4.470 0.003 0.000 0.217 244 S C 1.305 176.129 174.600 0.373 0.000 0.966 244 S CA -0.422 57.906 58.200 0.215 0.000 0.914 244 S CB -0.600 62.712 63.200 0.186 0.000 0.776 244 S HN 0.351 nan 8.310 nan 0.000 0.523 245 F N 2.481 122.488 119.950 0.094 0.000 2.802 245 F HA 0.302 4.830 4.527 0.002 0.000 0.300 245 F C 1.889 177.726 175.800 0.061 0.000 1.168 245 F CA 0.092 58.146 58.000 0.090 0.000 1.433 245 F CB -0.017 39.061 39.000 0.129 0.000 1.115 245 F HN 0.588 nan 8.300 nan 0.000 0.582 246 G N 0.492 109.427 108.800 0.224 0.000 2.464 246 G HA2 -0.272 3.689 3.960 0.003 0.000 0.216 246 G HA3 -0.272 3.689 3.960 0.003 0.000 0.216 246 G C -1.140 173.825 174.900 0.110 0.000 1.186 246 G CA -0.488 44.689 45.100 0.128 0.000 1.010 246 G HN 0.122 nan 8.290 nan 0.000 0.585 247 D N 1.271 121.718 120.400 0.078 0.000 2.338 247 D HA 0.492 5.134 4.640 0.003 0.000 0.255 247 D C 0.892 177.228 176.300 0.060 0.000 1.237 247 D CA 0.094 54.130 54.000 0.059 0.000 0.883 247 D CB 0.010 40.834 40.800 0.039 0.000 1.087 247 D HN 0.491 nan 8.370 nan 0.000 0.485 248 L N 3.196 124.453 121.223 0.056 0.000 3.083 248 L HA 0.164 4.506 4.340 0.003 0.000 0.286 248 L C 1.304 178.190 176.870 0.027 0.000 1.307 248 L CA -0.276 54.590 54.840 0.043 0.000 0.897 248 L CB 0.348 42.438 42.059 0.052 0.000 1.306 248 L HN 0.320 nan 8.230 nan 0.000 0.569 249 S N -2.748 112.965 115.700 0.023 0.000 2.503 249 S HA 0.179 4.650 4.470 0.003 0.000 0.217 249 S C 0.760 175.365 174.600 0.008 0.000 0.999 249 S CA -0.035 58.175 58.200 0.017 0.000 0.914 249 S CB 0.253 63.464 63.200 0.018 0.000 0.782 249 S HN 0.309 nan 8.310 nan 0.000 0.520 250 T N 0.651 115.207 114.554 0.003 0.000 2.896 250 T HA 0.732 5.083 4.350 0.003 0.000 0.297 250 T C 1.078 175.771 174.700 -0.012 0.000 1.108 250 T CA -0.295 61.802 62.100 -0.004 0.000 1.004 250 T CB 1.646 70.513 68.868 -0.003 0.000 1.159 250 T HN 0.099 nan 8.240 nan 0.000 0.499 251 A N 0.787 123.596 122.820 -0.019 0.000 1.933 251 A HA -0.098 4.223 4.320 0.003 0.000 0.218 251 A C 1.782 179.352 177.584 -0.022 0.000 1.175 251 A CA 1.704 53.724 52.037 -0.028 0.000 0.628 251 A CB -0.572 18.407 19.000 -0.034 0.000 0.814 251 A HN 0.874 nan 8.150 nan 0.000 0.444 252 D N 0.098 120.489 120.400 -0.016 0.000 2.144 252 D HA -0.051 4.591 4.640 0.003 0.000 0.200 252 D C 2.242 178.537 176.300 -0.007 0.000 0.978 252 D CA 1.355 55.347 54.000 -0.013 0.000 0.833 252 D CB -0.230 40.563 40.800 -0.011 0.000 0.961 252 D HN 0.462 nan 8.370 nan 0.000 0.470 253 A N 1.068 123.886 122.820 -0.002 0.000 1.898 253 A HA -0.109 4.212 4.320 0.003 0.000 0.216 253 A C 2.581 180.171 177.584 0.010 0.000 1.181 253 A CA 1.011 53.052 52.037 0.006 0.000 0.620 253 A CB -0.707 18.300 19.000 0.012 0.000 0.819 253 A HN 0.106 nan 8.150 nan 0.000 0.442 254 V N 0.044 119.959 119.914 0.003 0.000 2.270 254 V HA -0.267 3.854 4.120 0.003 0.000 0.245 254 V C 2.638 178.731 176.094 -0.002 0.000 1.043 254 V CA 1.969 64.270 62.300 0.001 0.000 1.014 254 V CB -0.688 31.121 31.823 -0.023 0.000 0.645 254 V HN 0.495 nan 8.190 nan 0.000 0.447 255 M N 0.483 120.075 119.600 -0.013 0.000 2.279 255 M HA -0.091 4.391 4.480 0.003 0.000 0.264 255 M C 1.450 177.745 176.300 -0.009 0.000 1.062 255 M CA 1.428 56.718 55.300 -0.015 0.000 1.099 255 M CB -1.407 31.179 32.600 -0.024 0.000 1.394 255 M HN 0.399 nan 8.290 nan 0.000 0.426 256 N N 0.256 118.954 118.700 -0.004 0.000 2.280 256 N HA 0.022 4.763 4.740 0.003 0.000 0.192 256 N C 0.280 175.793 175.510 0.004 0.000 1.109 256 N CA 0.013 53.061 53.050 -0.003 0.000 0.855 256 N CB -0.116 38.367 38.487 -0.005 0.000 0.974 256 N HN 0.268 nan 8.380 nan 0.000 0.482 257 N N 1.940 120.648 118.700 0.014 0.000 2.452 257 N HA 0.061 4.803 4.740 0.003 0.000 0.266 257 N C -1.780 173.737 175.510 0.011 0.000 1.175 257 N CA -1.216 51.848 53.050 0.024 0.000 0.945 257 N CB 1.556 40.078 38.487 0.058 0.000 1.063 257 N HN -0.037 nan 8.380 nan 0.000 0.472 258 P HA -0.089 nan 4.420 nan 0.000 0.217 258 P C 0.711 177.973 177.300 -0.064 0.000 1.150 258 P CA 1.565 64.646 63.100 -0.030 0.000 0.832 258 P CB 0.359 32.037 31.700 -0.037 0.000 0.787 259 K N -0.770 119.549 120.400 -0.135 0.000 2.148 259 K HA -0.041 4.281 4.320 0.003 0.000 0.204 259 K C 1.926 178.437 176.600 -0.148 0.000 1.050 259 K CA 0.993 57.063 56.287 -0.363 0.000 0.942 259 K CB -0.734 31.285 32.500 -0.802 0.000 0.724 259 K HN 0.014 nan 8.250 nan 0.000 0.446 260 V N 2.098 122.068 119.914 0.092 0.000 2.270 260 V HA -0.243 3.879 4.120 0.003 0.000 0.245 260 V C 2.094 178.275 176.094 0.146 0.000 1.043 260 V CA 1.673 64.105 62.300 0.220 0.000 1.014 260 V CB -0.368 31.532 31.823 0.129 0.000 0.645 260 V HN 0.274 nan 8.190 nan 0.000 0.447 261 K N 0.367 120.808 120.400 0.069 0.000 2.032 261 K HA -0.163 4.158 4.320 0.003 0.000 0.209 261 K C 2.315 178.950 176.600 0.058 0.000 1.048 261 K CA 1.612 57.927 56.287 0.046 0.000 0.927 261 K CB -0.470 32.039 32.500 0.016 0.000 0.712 261 K HN 0.469 nan 8.250 nan 0.000 0.441 262 A N 0.885 123.735 122.820 0.050 0.000 1.898 262 A HA -0.213 4.109 4.320 0.003 0.000 0.216 262 A C 1.954 179.606 177.584 0.114 0.000 1.181 262 A CA 1.750 53.818 52.037 0.051 0.000 0.620 262 A CB -0.710 18.296 19.000 0.010 0.000 0.819 262 A HN 0.372 nan 8.150 nan 0.000 0.442 263 H N -0.574 118.555 119.070 0.099 0.000 2.428 263 H HA 0.056 4.614 4.556 0.004 0.000 0.296 263 H C 2.116 177.562 175.328 0.196 0.000 1.062 263 H CA 1.457 57.635 56.048 0.215 0.000 1.350 263 H CB -0.337 29.705 29.762 0.467 0.000 1.403 263 H HN 0.369 nan 8.280 nan 0.000 0.533 264 G N 0.300 109.203 108.800 0.171 0.000 2.432 264 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 264 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 264 G C 1.659 176.595 174.900 0.061 0.000 1.135 264 G CA 0.663 45.824 45.100 0.101 0.000 0.767 264 G HN 0.401 nan 8.290 nan 0.000 0.550 265 K N 0.649 121.079 120.400 0.050 0.000 2.057 265 K HA -0.050 4.272 4.320 0.003 0.000 0.206 265 K C 2.414 179.048 176.600 0.057 0.000 1.050 265 K CA 1.140 57.456 56.287 0.049 0.000 0.935 265 K CB -0.147 32.376 32.500 0.038 0.000 0.715 265 K HN 0.222 nan 8.250 nan 0.000 0.439 266 K N 0.254 120.660 120.400 0.010 0.000 2.097 266 K HA -0.088 4.233 4.320 0.003 0.000 0.206 266 K C 2.018 178.644 176.600 0.043 0.000 1.049 266 K CA 1.274 57.564 56.287 0.004 0.000 0.933 266 K CB -0.048 32.410 32.500 -0.071 0.000 0.717 266 K HN -0.033 nan 8.250 nan 0.000 0.442 267 V N 1.878 121.801 119.914 0.015 0.000 2.343 267 V HA -0.227 3.895 4.120 0.003 0.000 0.247 267 V C 2.202 178.465 176.094 0.281 0.000 1.051 267 V CA 1.462 63.843 62.300 0.135 0.000 1.036 267 V CB -0.368 31.539 31.823 0.141 0.000 0.654 267 V HN 0.335 nan 8.190 nan 0.000 0.451 268 L N -0.278 121.103 121.223 0.262 0.000 2.217 268 L HA -0.120 4.222 4.340 0.003 0.000 0.211 268 L C 2.277 179.397 176.870 0.418 0.000 1.107 268 L CA 1.658 56.730 54.840 0.388 0.000 0.783 268 L CB -0.993 41.228 42.059 0.270 0.000 0.919 268 L HN 0.413 nan 8.230 nan 0.000 0.442 269 D N -0.930 119.630 120.400 0.267 0.000 2.117 269 D HA -0.163 4.478 4.640 0.003 0.000 0.198 269 D C 2.299 178.737 176.300 0.230 0.000 0.982 269 D CA 1.328 55.463 54.000 0.226 0.000 0.828 269 D CB 0.121 41.005 40.800 0.139 0.000 0.967 269 D HN 0.122 nan 8.370 nan 0.000 0.464 270 S N -0.773 115.068 115.700 0.235 0.000 2.399 270 S HA -0.149 4.323 4.470 0.003 0.000 0.231 270 S C 1.873 176.650 174.600 0.294 0.000 1.022 270 S CA 0.679 59.028 58.200 0.248 0.000 0.983 270 S CB -0.386 62.980 63.200 0.276 0.000 0.803 270 S HN 0.169 nan 8.310 nan 0.000 0.480 271 F N 1.396 121.485 119.950 0.231 0.000 2.206 271 F HA 0.036 4.564 4.527 0.002 0.000 0.298 271 F C 2.743 178.549 175.800 0.011 0.000 1.090 271 F CA 1.325 59.415 58.000 0.150 0.000 1.323 271 F CB -0.235 38.859 39.000 0.157 0.000 1.028 271 F HN 0.188 nan 8.300 nan 0.000 0.492 272 S N -0.357 115.557 115.700 0.357 0.000 2.402 272 S HA -0.198 4.274 4.470 0.003 0.000 0.229 272 S C 1.911 176.546 174.600 0.058 0.000 1.021 272 S CA 1.067 59.435 58.200 0.281 0.000 0.974 272 S CB -0.555 62.926 63.200 0.467 0.000 0.800 272 S HN 0.474 nan 8.310 nan 0.000 0.484 273 N N 0.951 119.680 118.700 0.049 0.000 2.084 273 N HA -0.122 4.620 4.740 0.003 0.000 0.190 273 N C 1.995 177.411 175.510 -0.155 0.000 1.030 273 N CA 1.216 54.227 53.050 -0.064 0.000 0.849 273 N CB -0.338 38.118 38.487 -0.052 0.000 1.012 273 N HN 0.430 nan 8.380 nan 0.000 0.423 274 G N 1.276 110.011 108.800 -0.108 0.000 2.450 274 G HA2 -0.203 3.758 3.960 0.003 0.000 0.220 274 G HA3 -0.203 3.758 3.960 0.003 0.000 0.220 274 G C 1.584 176.407 174.900 -0.128 0.000 1.130 274 G CA 0.375 45.423 45.100 -0.086 0.000 0.760 274 G HN 0.245 nan 8.290 nan 0.000 0.557 275 M N 0.465 119.950 119.600 -0.192 0.000 2.108 275 M HA -0.044 4.437 4.480 0.003 0.000 0.261 275 M C 2.315 178.498 176.300 -0.196 0.000 1.066 275 M CA 1.330 56.490 55.300 -0.233 0.000 1.107 275 M CB -0.704 31.700 32.600 -0.327 0.000 1.356 275 M HN 0.220 nan 8.290 nan 0.000 0.406 276 K N -1.058 119.183 120.400 -0.265 0.000 2.504 276 K HA -0.086 4.235 4.320 0.003 0.000 0.195 276 K C 0.177 176.497 176.600 -0.466 0.000 1.036 276 K CA 0.721 56.785 56.287 -0.372 0.000 0.984 276 K CB -0.101 32.107 32.500 -0.487 0.000 0.788 276 K HN 0.558 nan 8.250 nan 0.000 0.488 277 H N -0.566 118.438 119.070 -0.110 0.000 2.676 277 H HA 0.115 4.670 4.556 -0.001 0.000 0.238 277 H C 0.158 175.423 175.328 -0.105 0.000 1.276 277 H CA -0.461 55.516 56.048 -0.117 0.000 0.983 277 H CB 0.573 30.234 29.762 -0.168 0.000 2.000 277 H HN -0.096 nan 8.280 nan 0.000 0.584 278 L N 0.932 122.146 121.223 -0.015 0.000 2.661 278 L HA -0.154 4.187 4.340 0.003 0.000 0.236 278 L C 0.944 177.798 176.870 -0.028 0.000 1.176 278 L CA 1.406 56.224 54.840 -0.037 0.000 0.836 278 L CB -0.267 41.751 42.059 -0.069 0.000 0.960 278 L HN 0.536 nan 8.230 nan 0.000 0.455 279 D N -1.565 118.826 120.400 -0.015 0.000 2.943 279 D HA -0.035 4.607 4.640 0.003 0.000 0.282 279 D C 0.501 176.779 176.300 -0.037 0.000 1.148 279 D CA 0.312 54.297 54.000 -0.026 0.000 1.006 279 D CB 0.118 40.904 40.800 -0.023 0.000 1.168 279 D HN 0.156 nan 8.370 nan 0.000 0.450 280 D N 1.343 121.715 120.400 -0.046 0.000 2.845 280 D HA 0.031 4.672 4.640 0.003 0.000 0.235 280 D C 1.165 177.410 176.300 -0.091 0.000 1.158 280 D CA -0.134 53.816 54.000 -0.083 0.000 0.990 280 D CB -0.039 40.693 40.800 -0.112 0.000 1.094 280 D HN -0.152 nan 8.370 nan 0.000 0.486 281 L N 1.501 122.695 121.223 -0.048 0.000 2.131 281 L HA -0.104 4.238 4.340 0.003 0.000 0.210 281 L C 2.013 178.886 176.870 0.006 0.000 1.092 281 L CA 1.551 56.401 54.840 0.015 0.000 0.759 281 L CB -0.404 41.685 42.059 0.050 0.000 0.903 281 L HN 0.266 nan 8.230 nan 0.000 0.435 282 K N -1.190 119.148 120.400 -0.103 0.000 2.026 282 K HA -0.114 4.207 4.320 0.003 0.000 0.208 282 K C 2.017 178.493 176.600 -0.206 0.000 1.048 282 K CA 1.320 57.466 56.287 -0.235 0.000 0.929 282 K CB -0.644 31.614 32.500 -0.403 0.000 0.713 282 K HN 0.434 nan 8.250 nan 0.000 0.439 283 G N 0.719 109.408 108.800 -0.185 0.000 2.422 283 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 283 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 283 G C 1.446 176.222 174.900 -0.206 0.000 1.140 283 G CA 1.164 46.163 45.100 -0.168 0.000 0.775 283 G HN 0.218 nan 8.290 nan 0.000 0.545 284 T N 0.931 115.306 114.554 -0.298 0.000 2.708 284 T HA -0.068 4.283 4.350 0.003 0.000 0.266 284 T C 1.628 176.026 174.700 -0.504 0.000 1.037 284 T CA 0.840 62.655 62.100 -0.474 0.000 1.146 284 T CB -0.318 68.145 68.868 -0.675 0.000 0.865 284 T HN 0.281 nan 8.240 nan 0.000 0.435 285 F N 0.872 120.751 119.950 -0.118 0.000 2.664 285 F HA 0.485 5.016 4.527 0.007 0.000 0.301 285 F C 2.051 177.813 175.800 -0.063 0.000 1.126 285 F CA -0.563 57.370 58.000 -0.110 0.000 1.373 285 F CB -0.281 38.614 39.000 -0.174 0.000 1.042 285 F HN 0.112 nan 8.300 nan 0.000 0.535 286 A N 0.378 123.234 122.820 0.060 0.000 1.969 286 A HA -0.042 4.280 4.320 0.003 0.000 0.218 286 A C 2.418 180.038 177.584 0.060 0.000 1.169 286 A CA 1.595 53.696 52.037 0.107 0.000 0.635 286 A CB -0.735 18.313 19.000 0.079 0.000 0.810 286 A HN 0.341 nan 8.150 nan 0.000 0.445 287 A N -0.526 122.311 122.820 0.028 0.000 1.968 287 A HA 0.112 4.433 4.320 0.003 0.000 0.217 287 A C 2.081 179.696 177.584 0.051 0.000 1.169 287 A CA 1.211 53.261 52.037 0.021 0.000 0.638 287 A CB -0.403 18.599 19.000 0.003 0.000 0.812 287 A HN 0.455 nan 8.150 nan 0.000 0.446 288 L N -1.269 120.020 121.223 0.110 0.000 2.209 288 L HA -0.054 4.288 4.340 0.003 0.000 0.207 288 L C 2.806 179.795 176.870 0.198 0.000 1.094 288 L CA 1.110 56.071 54.840 0.200 0.000 0.790 288 L CB -0.322 41.898 42.059 0.268 0.000 0.932 288 L HN 0.454 nan 8.230 nan 0.000 0.447 289 S N 0.042 115.784 115.700 0.071 0.000 2.368 289 S HA -0.211 4.261 4.470 0.003 0.000 0.225 289 S C 1.815 176.376 174.600 -0.065 0.000 1.030 289 S CA 1.519 59.702 58.200 -0.027 0.000 0.999 289 S CB -0.041 63.163 63.200 0.007 0.000 0.844 289 S HN 0.431 nan 8.310 nan 0.000 0.459 290 E N 0.127 120.294 120.200 -0.055 0.000 2.106 290 E HA -0.104 4.247 4.350 0.003 0.000 0.192 290 E C 2.040 178.576 176.600 -0.107 0.000 0.984 290 E CA 1.078 57.419 56.400 -0.099 0.000 0.806 290 E CB -0.214 29.443 29.700 -0.070 0.000 0.750 290 E HN 0.408 nan 8.360 nan 0.000 0.458 291 L N 0.488 121.670 121.223 -0.068 0.000 2.005 291 L HA -0.174 4.168 4.340 0.003 0.000 0.207 291 L C 1.900 178.644 176.870 -0.210 0.000 1.072 291 L CA 2.055 56.812 54.840 -0.139 0.000 0.744 291 L CB -0.394 41.576 42.059 -0.148 0.000 0.895 291 L HN 0.069 nan 8.230 nan 0.000 0.433 292 H N -1.817 117.210 119.070 -0.071 0.000 2.363 292 H HA -0.062 4.495 4.556 0.002 0.000 0.301 292 H C 2.265 177.562 175.328 -0.053 0.000 1.074 292 H CA 1.913 57.954 56.048 -0.012 0.000 1.354 292 H CB -0.561 29.253 29.762 0.086 0.000 1.397 292 H HN 0.400 nan 8.280 nan 0.000 0.516 293 C N 0.182 119.430 119.300 -0.087 0.000 2.543 293 C HA -0.054 4.408 4.460 0.003 0.000 0.281 293 C C 2.206 176.908 174.990 -0.480 0.000 1.276 293 C CA 0.791 59.517 59.018 -0.486 0.000 1.700 293 C CB -0.160 27.048 27.740 -0.886 0.000 2.093 293 C HN 0.631 nan 8.230 nan 0.000 0.488 294 D N 0.194 120.370 120.400 -0.374 0.000 2.271 294 D HA -0.034 4.607 4.640 0.003 0.000 0.206 294 D C 1.983 177.996 176.300 -0.478 0.000 0.967 294 D CA 0.909 54.722 54.000 -0.313 0.000 0.867 294 D CB -0.043 40.654 40.800 -0.173 0.000 0.960 294 D HN 0.490 nan 8.370 nan 0.000 0.509 295 K N 0.181 120.346 120.400 -0.391 0.000 2.108 295 K HA 0.170 4.492 4.320 0.003 0.000 0.204 295 K C 2.205 178.594 176.600 -0.352 0.000 1.036 295 K CA 0.176 56.267 56.287 -0.327 0.000 0.965 295 K CB 0.268 32.661 32.500 -0.178 0.000 0.804 295 K HN -0.058 nan 8.250 nan 0.000 0.454 296 L N -0.268 120.813 121.223 -0.238 0.000 2.209 296 L HA 0.002 4.343 4.340 0.003 0.000 0.207 296 L C -0.088 176.884 176.870 0.171 0.000 1.094 296 L CA 0.389 55.212 54.840 -0.029 0.000 0.790 296 L CB -0.219 41.811 42.059 -0.048 0.000 0.932 296 L HN 0.427 nan 8.230 nan 0.000 0.447 297 H N -1.261 117.916 119.070 0.177 0.000 2.880 297 H HA -0.094 4.464 4.556 0.003 0.000 0.304 297 H C -0.280 175.245 175.328 0.328 0.000 1.259 297 H CA 0.050 56.260 56.048 0.269 0.000 1.153 297 H CB -2.128 27.776 29.762 0.238 0.000 1.395 297 H HN 0.037 nan 8.280 nan 0.000 0.420 298 V N 0.852 120.931 119.914 0.275 0.000 2.583 298 V HA 0.035 4.157 4.120 0.003 0.000 0.287 298 V C 1.150 177.290 176.094 0.077 0.000 1.051 298 V CA -0.091 62.218 62.300 0.017 0.000 1.010 298 V CB 1.507 33.193 31.823 -0.227 0.000 0.988 298 V HN 0.332 nan 8.190 nan 0.000 0.478 299 D N 5.115 125.509 120.400 -0.010 0.000 2.389 299 D HA 0.186 4.828 4.640 0.003 0.000 0.247 299 D C -1.587 174.479 176.300 -0.391 0.000 1.128 299 D CA -1.115 52.833 54.000 -0.087 0.000 0.884 299 D CB 1.583 42.354 40.800 -0.049 0.000 1.194 299 D HN 0.284 nan 8.370 nan 0.000 0.441 300 P HA -0.175 nan 4.420 nan 0.000 0.217 300 P C 0.941 178.024 177.300 -0.363 0.000 1.148 300 P CA 0.746 63.618 63.100 -0.380 0.000 0.828 300 P CB 0.192 31.958 31.700 0.109 0.000 0.783 301 E N -0.323 119.756 120.200 -0.200 0.000 2.171 301 E HA -0.202 4.150 4.350 0.003 0.000 0.197 301 E C 1.528 178.043 176.600 -0.141 0.000 0.997 301 E CA 1.205 57.539 56.400 -0.110 0.000 0.810 301 E CB -0.717 28.945 29.700 -0.063 0.000 0.738 301 E HN 0.398 nan 8.360 nan 0.000 0.467 302 N N -0.477 118.071 118.700 -0.254 0.000 2.244 302 N HA -0.121 4.621 4.740 0.003 0.000 0.183 302 N C 1.518 176.944 175.510 -0.140 0.000 1.016 302 N CA 0.861 53.794 53.050 -0.195 0.000 0.866 302 N CB -0.197 38.183 38.487 -0.179 0.000 0.980 302 N HN 0.094 nan 8.380 nan 0.000 0.430 303 F N 1.229 121.171 119.950 -0.013 0.000 2.171 303 F HA -0.022 4.508 4.527 0.004 0.000 0.300 303 F C 2.235 178.030 175.800 -0.009 0.000 1.090 303 F CA 0.741 58.717 58.000 -0.040 0.000 1.293 303 F CB -0.576 38.375 39.000 -0.082 0.000 1.013 303 F HN -0.067 nan 8.300 nan 0.000 0.486 304 K N 0.527 121.009 120.400 0.137 0.000 2.057 304 K HA -0.070 4.252 4.320 0.003 0.000 0.206 304 K C 2.062 178.687 176.600 0.042 0.000 1.050 304 K CA 0.859 57.199 56.287 0.090 0.000 0.935 304 K CB -0.267 32.267 32.500 0.055 0.000 0.715 304 K HN 0.210 nan 8.250 nan 0.000 0.439 305 L N 0.734 121.933 121.223 -0.041 0.000 2.046 305 L HA -0.185 4.157 4.340 0.003 0.000 0.208 305 L C 2.376 179.233 176.870 -0.022 0.000 1.077 305 L CA 0.697 55.448 54.840 -0.149 0.000 0.747 305 L CB -0.492 41.292 42.059 -0.459 0.000 0.896 305 L HN 0.316 nan 8.230 nan 0.000 0.432 306 L N 0.302 121.546 121.223 0.036 0.000 2.083 306 L HA -0.119 4.223 4.340 0.003 0.000 0.209 306 L C 2.354 179.293 176.870 0.115 0.000 1.083 306 L CA 2.144 57.043 54.840 0.098 0.000 0.752 306 L CB -1.249 40.895 42.059 0.142 0.000 0.899 306 L HN 0.277 nan 8.230 nan 0.000 0.433 307 G N -0.234 108.653 108.800 0.144 0.000 2.402 307 G HA2 -0.297 3.665 3.960 0.003 0.000 0.216 307 G HA3 -0.297 3.665 3.960 0.003 0.000 0.216 307 G C 1.358 176.328 174.900 0.116 0.000 1.162 307 G CA 0.550 45.749 45.100 0.165 0.000 0.777 307 G HN 0.387 nan 8.290 nan 0.000 0.539 308 N N 0.304 119.068 118.700 0.106 0.000 2.188 308 N HA -0.076 4.666 4.740 0.003 0.000 0.184 308 N C 2.295 177.866 175.510 0.103 0.000 1.018 308 N CA 0.811 53.925 53.050 0.107 0.000 0.858 308 N CB -0.343 38.205 38.487 0.102 0.000 0.989 308 N HN 0.174 nan 8.380 nan 0.000 0.426 309 V N 1.223 121.202 119.914 0.108 0.000 2.515 309 V HA -0.146 3.976 4.120 0.003 0.000 0.250 309 V C 2.269 178.382 176.094 0.032 0.000 1.058 309 V CA 0.844 63.202 62.300 0.096 0.000 1.064 309 V CB -0.412 31.488 31.823 0.128 0.000 0.675 309 V HN 0.199 nan 8.190 nan 0.000 0.461 310 L N -0.071 121.157 121.223 0.009 0.000 2.056 310 L HA -0.077 4.264 4.340 0.003 0.000 0.207 310 L C 2.336 179.156 176.870 -0.084 0.000 1.078 310 L CA 1.814 56.618 54.840 -0.060 0.000 0.749 310 L CB -0.462 41.511 42.059 -0.143 0.000 0.901 310 L HN 0.124 nan 8.230 nan 0.000 0.433 311 V N -1.216 118.691 119.914 -0.012 0.000 2.343 311 V HA -0.264 3.857 4.120 0.003 0.000 0.247 311 V C 2.506 178.579 176.094 -0.035 0.000 1.051 311 V CA 1.611 63.924 62.300 0.022 0.000 1.036 311 V CB -0.481 31.447 31.823 0.176 0.000 0.654 311 V HN 0.343 nan 8.190 nan 0.000 0.451 312 V N -0.376 119.541 119.914 0.005 0.000 2.358 312 V HA -0.202 3.920 4.120 0.003 0.000 0.246 312 V C 2.414 178.467 176.094 -0.068 0.000 1.047 312 V CA 1.827 64.127 62.300 -0.001 0.000 1.035 312 V CB -0.256 31.583 31.823 0.027 0.000 0.658 312 V HN 0.413 nan 8.190 nan 0.000 0.452 313 V N -0.178 119.686 119.914 -0.084 0.000 2.407 313 V HA -0.253 3.868 4.120 0.003 0.000 0.248 313 V C 2.275 178.277 176.094 -0.154 0.000 1.055 313 V CA 1.880 64.120 62.300 -0.100 0.000 1.049 313 V CB -0.529 31.245 31.823 -0.081 0.000 0.662 313 V HN 0.444 nan 8.190 nan 0.000 0.455 314 L N 0.068 121.123 121.223 -0.279 0.000 2.056 314 L HA -0.136 4.205 4.340 0.003 0.000 0.207 314 L C 2.749 179.336 176.870 -0.472 0.000 1.078 314 L CA 1.575 56.163 54.840 -0.419 0.000 0.749 314 L CB -0.836 40.676 42.059 -0.911 0.000 0.901 314 L HN 0.356 nan 8.230 nan 0.000 0.433 315 A N -0.164 122.317 122.820 -0.564 0.000 1.933 315 A HA -0.232 4.089 4.320 0.003 0.000 0.218 315 A C 2.451 180.019 177.584 -0.026 0.000 1.175 315 A CA 1.598 53.532 52.037 -0.171 0.000 0.628 315 A CB -0.542 18.512 19.000 0.090 0.000 0.814 315 A HN 0.313 nan 8.150 nan 0.000 0.444 316 R N -0.393 120.069 120.500 -0.064 0.000 2.075 316 R HA -0.070 4.271 4.340 0.003 0.000 0.232 316 R C 1.768 178.016 176.300 -0.088 0.000 1.126 316 R CA 1.412 57.480 56.100 -0.053 0.000 0.963 316 R CB -0.227 30.036 30.300 -0.062 0.000 0.858 316 R HN 0.587 nan 8.270 nan 0.000 0.435 317 N N -0.626 117.996 118.700 -0.130 0.000 2.300 317 N HA -0.087 4.654 4.740 0.003 0.000 0.179 317 N C 1.043 176.267 175.510 -0.475 0.000 1.016 317 N CA 1.017 53.888 53.050 -0.298 0.000 0.876 317 N CB 0.107 38.378 38.487 -0.361 0.000 0.979 317 N HN 0.155 nan 8.380 nan 0.000 0.432 318 F N 0.616 120.529 119.950 -0.063 0.000 2.746 318 F HA 0.253 4.782 4.527 0.002 0.000 0.297 318 F C 1.862 177.714 175.800 0.086 0.000 1.113 318 F CA 0.237 58.261 58.000 0.040 0.000 1.367 318 F CB -0.063 39.050 39.000 0.188 0.000 1.111 318 F HN -0.018 nan 8.300 nan 0.000 0.590 319 G N 1.750 110.647 108.800 0.161 0.000 2.566 319 G HA2 -0.440 3.522 3.960 0.003 0.000 0.280 319 G HA3 -0.440 3.522 3.960 0.003 0.000 0.280 319 G C 1.119 176.137 174.900 0.195 0.000 1.225 319 G CA 0.510 45.691 45.100 0.135 0.000 0.966 319 G HN 0.468 nan 8.290 nan 0.000 0.560 320 K N 0.815 121.302 120.400 0.144 0.000 2.515 320 K HA 0.116 4.437 4.320 0.003 0.000 0.196 320 K C 1.802 178.498 176.600 0.160 0.000 1.038 320 K CA 1.949 58.314 56.287 0.131 0.000 0.967 320 K CB -0.037 32.514 32.500 0.085 0.000 0.780 320 K HN 0.631 nan 8.250 nan 0.000 0.483 321 E N 0.267 120.611 120.200 0.241 0.000 2.274 321 E HA -0.101 4.251 4.350 0.003 0.000 0.194 321 E C -0.171 176.589 176.600 0.266 0.000 0.996 321 E CA 0.366 56.934 56.400 0.281 0.000 0.840 321 E CB -0.003 29.951 29.700 0.423 0.000 0.772 321 E HN 0.279 nan 8.360 nan 0.000 0.491 322 F N 3.119 123.122 119.950 0.088 0.000 2.640 322 F HA 0.046 4.574 4.527 0.002 0.000 0.354 322 F C 0.511 176.279 175.800 -0.054 0.000 1.213 322 F CA -0.588 57.368 58.000 -0.074 0.000 1.314 322 F CB -0.567 38.427 39.000 -0.010 0.000 1.679 322 F HN -0.225 nan 8.300 nan 0.000 0.622 323 T N 1.366 115.818 114.554 -0.170 0.000 2.795 323 T HA 0.119 4.470 4.350 0.003 0.000 0.314 323 T C -1.537 173.009 174.700 -0.256 0.000 1.069 323 T CA -1.205 60.805 62.100 -0.150 0.000 1.071 323 T CB 0.874 69.684 68.868 -0.096 0.000 0.988 323 T HN 0.170 nan 8.240 nan 0.000 0.543 324 P HA -0.090 nan 4.420 nan 0.000 0.215 324 P C 1.780 178.980 177.300 -0.166 0.000 1.157 324 P CA 0.400 63.413 63.100 -0.145 0.000 0.868 324 P CB -0.168 31.488 31.700 -0.074 0.000 0.788 325 V N -0.734 119.100 119.914 -0.135 0.000 2.626 325 V HA -0.167 3.955 4.120 0.003 0.000 0.252 325 V C 2.023 178.025 176.094 -0.154 0.000 1.067 325 V CA 1.454 63.685 62.300 -0.115 0.000 1.081 325 V CB -0.930 30.847 31.823 -0.076 0.000 0.686 325 V HN -0.016 nan 8.190 nan 0.000 0.468 326 L N -0.089 120.991 121.223 -0.237 0.000 2.179 326 L HA -0.048 4.293 4.340 0.003 0.000 0.208 326 L C 2.377 179.032 176.870 -0.359 0.000 1.096 326 L CA 2.213 56.884 54.840 -0.283 0.000 0.779 326 L CB -0.833 40.998 42.059 -0.380 0.000 0.922 326 L HN 0.440 nan 8.230 nan 0.000 0.443 327 Q N -0.528 118.915 119.800 -0.594 0.000 2.119 327 Q HA -0.196 4.146 4.340 0.003 0.000 0.201 327 Q C 2.088 178.014 176.000 -0.124 0.000 0.972 327 Q CA 1.619 57.083 55.803 -0.566 0.000 0.847 327 Q CB -0.107 28.307 28.738 -0.540 0.000 0.903 327 Q HN 0.617 nan 8.270 nan 0.000 0.433 328 A N 1.314 124.064 122.820 -0.117 0.000 1.908 328 A HA -0.240 4.082 4.320 0.003 0.000 0.218 328 A C 1.657 179.227 177.584 -0.023 0.000 1.181 328 A CA 1.941 53.950 52.037 -0.047 0.000 0.627 328 A CB -0.609 18.357 19.000 -0.057 0.000 0.818 328 A HN 0.471 nan 8.150 nan 0.000 0.445 329 D N -1.027 119.343 120.400 -0.049 0.000 2.097 329 D HA -0.101 4.540 4.640 0.003 0.000 0.197 329 D C 1.615 177.863 176.300 -0.086 0.000 0.984 329 D CA 1.039 54.989 54.000 -0.083 0.000 0.826 329 D CB -0.501 40.219 40.800 -0.133 0.000 0.973 329 D HN 0.457 nan 8.370 nan 0.000 0.460 330 F N 0.887 120.817 119.950 -0.033 0.000 2.202 330 F HA -0.163 4.365 4.527 0.002 0.000 0.301 330 F C 2.549 178.391 175.800 0.071 0.000 1.082 330 F CA 0.968 59.000 58.000 0.052 0.000 1.313 330 F CB -0.135 38.947 39.000 0.138 0.000 1.024 330 F HN -0.115 nan 8.300 nan 0.000 0.495 331 Q N 0.471 120.397 119.800 0.210 0.000 2.226 331 Q HA -0.160 4.181 4.340 0.003 0.000 0.204 331 Q C 1.858 177.914 176.000 0.094 0.000 0.975 331 Q CA 1.489 57.382 55.803 0.149 0.000 0.866 331 Q CB -0.123 28.674 28.738 0.098 0.000 0.915 331 Q HN 0.309 nan 8.270 nan 0.000 0.440 332 K N -0.990 119.437 120.400 0.045 0.000 2.116 332 K HA -0.049 4.272 4.320 0.003 0.000 0.203 332 K C 1.948 178.551 176.600 0.006 0.000 1.052 332 K CA 1.225 57.518 56.287 0.011 0.000 0.952 332 K CB -0.133 32.352 32.500 -0.025 0.000 0.729 332 K HN 0.254 nan 8.250 nan 0.000 0.446 333 V N -1.007 118.903 119.914 -0.006 0.000 2.548 333 V HA -0.121 4.000 4.120 0.003 0.000 0.249 333 V C 1.901 178.045 176.094 0.083 0.000 1.055 333 V CA 1.176 63.471 62.300 -0.008 0.000 1.065 333 V CB -0.247 31.522 31.823 -0.090 0.000 0.681 333 V HN -0.004 nan 8.190 nan 0.000 0.462 334 V N 1.201 121.226 119.914 0.185 0.000 2.295 334 V HA -0.139 3.982 4.120 0.003 0.000 0.246 334 V C 3.131 179.294 176.094 0.116 0.000 1.049 334 V CA 2.330 64.777 62.300 0.246 0.000 1.024 334 V CB -1.176 30.802 31.823 0.258 0.000 0.648 334 V HN 0.691 nan 8.190 nan 0.000 0.447 335 A N 0.149 123.018 122.820 0.081 0.000 1.930 335 A HA -0.018 4.303 4.320 0.003 0.000 0.217 335 A C 2.371 179.963 177.584 0.014 0.000 1.175 335 A CA 1.717 53.786 52.037 0.054 0.000 0.627 335 A CB -1.082 17.948 19.000 0.051 0.000 0.815 335 A HN 0.520 nan 8.150 nan 0.000 0.443 336 G N -0.194 108.601 108.800 -0.009 0.000 2.480 336 G HA2 -0.162 3.799 3.960 0.003 0.000 0.216 336 G HA3 -0.162 3.799 3.960 0.003 0.000 0.216 336 G C 1.525 176.359 174.900 -0.111 0.000 1.200 336 G CA 1.386 46.461 45.100 -0.042 0.000 0.782 336 G HN 0.309 nan 8.290 nan 0.000 0.554 337 V N 1.752 121.546 119.914 -0.200 0.000 2.332 337 V HA -0.178 3.944 4.120 0.003 0.000 0.248 337 V C 3.355 179.191 176.094 -0.429 0.000 1.055 337 V CA 2.150 64.160 62.300 -0.484 0.000 1.038 337 V CB -1.025 30.342 31.823 -0.760 0.000 0.651 337 V HN 0.502 nan 8.190 nan 0.000 0.450 338 A N 0.175 122.880 122.820 -0.192 0.000 1.902 338 A HA -0.289 4.033 4.320 0.003 0.000 0.217 338 A C 2.070 179.633 177.584 -0.034 0.000 1.181 338 A CA 2.406 54.404 52.037 -0.064 0.000 0.623 338 A CB -0.867 18.195 19.000 0.103 0.000 0.818 338 A HN 0.690 nan 8.150 nan 0.000 0.443 339 N N -0.202 118.491 118.700 -0.011 0.000 2.142 339 N HA -0.037 4.704 4.740 0.003 0.000 0.186 339 N C 1.990 177.493 175.510 -0.013 0.000 1.023 339 N CA 1.020 54.093 53.050 0.039 0.000 0.852 339 N CB -0.239 38.284 38.487 0.060 0.000 0.998 339 N HN 0.492 nan 8.380 nan 0.000 0.424 340 A N 1.337 124.107 122.820 -0.085 0.000 1.877 340 A HA -0.103 4.219 4.320 0.003 0.000 0.216 340 A C 2.001 179.541 177.584 -0.074 0.000 1.186 340 A CA 0.934 52.923 52.037 -0.079 0.000 0.620 340 A CB -0.683 18.291 19.000 -0.044 0.000 0.822 340 A HN 0.182 nan 8.150 nan 0.000 0.443 341 L N -0.742 120.292 121.223 -0.314 0.000 2.187 341 L HA -0.169 4.173 4.340 0.003 0.000 0.213 341 L C 2.629 179.256 176.870 -0.406 0.000 1.100 341 L CA 2.053 56.564 54.840 -0.549 0.000 0.765 341 L CB -1.226 40.135 42.059 -1.163 0.000 0.904 341 L HN 0.479 nan 8.230 nan 0.000 0.437 342 A N -1.467 121.261 122.820 -0.153 0.000 2.195 342 A HA -0.120 4.201 4.320 0.003 0.000 0.210 342 A C 1.929 179.447 177.584 -0.111 0.000 1.165 342 A CA 0.553 52.625 52.037 0.058 0.000 0.806 342 A CB -0.783 18.362 19.000 0.241 0.000 0.847 342 A HN 0.690 nan 8.150 nan 0.000 0.482 343 H N -0.878 118.079 119.070 -0.189 0.000 2.518 343 H HA -0.044 4.514 4.556 0.003 0.000 0.292 343 H C 1.656 176.911 175.328 -0.121 0.000 1.068 343 H CA 1.645 57.583 56.048 -0.183 0.000 1.275 343 H CB -0.090 29.621 29.762 -0.084 0.000 1.375 343 H HN 0.291 nan 8.280 nan 0.000 0.563 344 R N -0.835 119.326 120.500 -0.566 0.000 2.319 344 R HA 0.014 4.356 4.340 0.003 0.000 0.204 344 R C 0.211 176.363 176.300 -0.246 0.000 0.954 344 R CA 0.393 56.198 56.100 -0.491 0.000 1.066 344 R CB -0.406 29.650 30.300 -0.408 0.000 0.991 344 R HN 0.448 nan 8.270 nan 0.000 0.486 345 Y N -1.559 118.628 120.300 -0.188 0.000 2.423 345 Y HA 0.225 4.777 4.550 0.003 0.000 0.257 345 Y C -0.372 175.522 175.900 -0.011 0.000 1.087 345 Y CA -0.123 57.936 58.100 -0.069 0.000 1.258 345 Y CB 0.466 38.920 38.460 -0.011 0.000 1.237 345 Y HN 0.323 nan 8.280 nan 0.000 0.517 346 H N 0.000 119.179 119.070 0.181 0.000 2.539 346 H HA 0.000 4.558 4.556 0.003 0.000 0.296 346 H CA 0.000 56.118 56.048 0.116 0.000 1.023 346 H CB 0.000 29.820 29.762 0.097 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496