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 1oqv_1_B DATA FIRST_RESID 229 DATA SEQUENCE DSQNMTKAAQ SLNSIQVALT QTYRGLGNYP ATADATAASK LTSGLVSLGK DATA SEQUENCE ISSDEAKNPF IGTNMNIFSF PRNAAANKAF AISVDGLTQA QcKTLITSVG DATA SEQUENCE DMFPYIAIKA GGAVALADLG DFENSAAAAE TGVGVIKSIA PASKNLDLTN DATA SEQUENCE ITHVEKLcKG TAPFGVAFGN S 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 229 D HA 0.000 nan 4.640 nan 0.000 0.175 229 D C 0.000 176.322 176.300 0.037 0.000 2.045 229 D CA 0.000 54.022 54.000 0.036 0.000 0.868 229 D CB 0.000 40.829 40.800 0.048 0.000 0.688 230 S N -0.233 115.497 115.700 0.050 0.000 2.608 230 S HA 0.063 4.533 4.470 -0.000 0.000 0.261 230 S C 1.230 175.848 174.600 0.030 0.000 1.314 230 S CA 0.205 58.432 58.200 0.045 0.000 0.992 230 S CB 1.615 64.855 63.200 0.067 0.000 0.935 230 S HN 0.614 nan 8.310 nan 0.000 0.564 231 Q N 1.396 121.202 119.800 0.011 0.000 2.061 231 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 231 Q C 1.794 177.764 176.000 -0.051 0.000 0.984 231 Q CA 2.180 57.974 55.803 -0.015 0.000 0.846 231 Q CB -0.541 28.186 28.738 -0.020 0.000 0.902 231 Q HN 0.887 nan 8.270 nan 0.000 0.421 232 N N -0.839 117.815 118.700 -0.078 0.000 2.223 232 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 232 N C 1.785 177.154 175.510 -0.236 0.000 1.016 232 N CA 1.133 54.029 53.050 -0.255 0.000 0.863 232 N CB 0.005 38.273 38.487 -0.365 0.000 0.983 232 N HN 0.319 nan 8.380 nan 0.000 0.429 233 M N 0.307 119.922 119.600 0.024 0.000 2.132 233 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 233 M C 2.017 178.353 176.300 0.060 0.000 1.065 233 M CA 1.420 56.809 55.300 0.149 0.000 1.122 233 M CB -1.134 31.572 32.600 0.177 0.000 1.365 233 M HN 0.101 nan 8.290 nan 0.000 0.411 234 T N 0.323 114.890 114.554 0.022 0.000 2.746 234 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 234 T C 1.885 176.576 174.700 -0.014 0.000 1.039 234 T CA 1.452 63.557 62.100 0.007 0.000 1.142 234 T CB -0.134 68.736 68.868 0.003 0.000 0.866 234 T HN 0.362 nan 8.240 nan 0.000 0.444 235 K N 0.936 121.307 120.400 -0.049 0.000 2.057 235 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 235 K C 2.546 179.111 176.600 -0.057 0.000 1.049 235 K CA 1.172 57.420 56.287 -0.066 0.000 0.931 235 K CB -0.318 32.117 32.500 -0.109 0.000 0.714 235 K HN 0.268 nan 8.250 nan 0.000 0.440 236 A N 1.228 124.002 122.820 -0.076 0.000 1.883 236 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 236 A C 2.348 179.943 177.584 0.019 0.000 1.186 236 A CA 2.075 54.105 52.037 -0.013 0.000 0.624 236 A CB -0.902 18.161 19.000 0.105 0.000 0.822 236 A HN 0.503 nan 8.150 nan 0.000 0.444 237 A N -0.898 121.933 122.820 0.019 0.000 1.883 237 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 237 A C 2.231 179.828 177.584 0.021 0.000 1.186 237 A CA 1.954 53.999 52.037 0.014 0.000 0.624 237 A CB -0.668 18.342 19.000 0.018 0.000 0.822 237 A HN 0.685 nan 8.150 nan 0.000 0.444 238 Q N -0.294 119.513 119.800 0.012 0.000 2.050 238 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 238 Q C 2.275 178.288 176.000 0.022 0.000 0.980 238 Q CA 2.079 57.888 55.803 0.011 0.000 0.840 238 Q CB -0.166 28.572 28.738 -0.000 0.000 0.898 238 Q HN 0.605 nan 8.270 nan 0.000 0.424 239 S N 0.687 116.399 115.700 0.021 0.000 2.355 239 S HA -0.102 4.367 4.470 -0.000 0.000 0.222 239 S C 1.933 176.579 174.600 0.076 0.000 1.031 239 S CA 1.009 59.230 58.200 0.035 0.000 0.993 239 S CB -0.268 62.945 63.200 0.022 0.000 0.859 239 S HN 0.336 nan 8.310 nan 0.000 0.453 240 L N 1.608 122.889 121.223 0.096 0.000 2.012 240 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 240 L C 2.456 179.480 176.870 0.257 0.000 1.073 240 L CA 1.373 56.331 54.840 0.197 0.000 0.748 240 L CB -0.637 41.504 42.059 0.137 0.000 0.891 240 L HN 0.302 nan 8.230 nan 0.000 0.431 241 N N -0.484 118.295 118.700 0.132 0.000 2.084 241 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 241 N C 1.922 177.465 175.510 0.056 0.000 1.030 241 N CA 1.720 54.798 53.050 0.048 0.000 0.849 241 N CB -0.045 38.442 38.487 -0.000 0.000 1.012 241 N HN 0.103 nan 8.380 nan 0.000 0.423 242 S N -0.064 115.667 115.700 0.052 0.000 2.370 242 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 242 S C 1.963 176.593 174.600 0.051 0.000 1.033 242 S CA 0.975 59.198 58.200 0.039 0.000 1.011 242 S CB -0.288 62.928 63.200 0.027 0.000 0.852 242 S HN 0.350 nan 8.310 nan 0.000 0.457 243 I N 1.831 122.449 120.570 0.080 0.000 2.252 243 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 243 I C 2.792 178.948 176.117 0.065 0.000 1.102 243 I CA 1.432 62.774 61.300 0.071 0.000 1.385 243 I CB -0.477 37.581 38.000 0.097 0.000 1.064 243 I HN 0.441 nan 8.210 nan 0.000 0.414 244 Q N 0.619 120.524 119.800 0.175 0.000 2.230 244 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 244 Q C 2.064 178.147 176.000 0.138 0.000 0.963 244 Q CA 1.346 57.295 55.803 0.243 0.000 0.866 244 Q CB -0.489 28.526 28.738 0.461 0.000 0.931 244 Q HN 0.297 nan 8.270 nan 0.000 0.452 245 V N 1.603 121.565 119.914 0.080 0.000 2.358 245 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 245 V C 2.581 178.699 176.094 0.039 0.000 1.047 245 V CA 1.800 64.132 62.300 0.054 0.000 1.035 245 V CB -1.043 30.796 31.823 0.028 0.000 0.658 245 V HN 0.584 nan 8.190 nan 0.000 0.452 246 A N -0.293 122.538 122.820 0.019 0.000 1.902 246 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 246 A C 2.226 179.812 177.584 0.003 0.000 1.181 246 A CA 1.814 53.851 52.037 0.000 0.000 0.623 246 A CB -0.529 18.469 19.000 -0.003 0.000 0.818 246 A HN 0.493 nan 8.150 nan 0.000 0.443 247 L N -0.192 121.013 121.223 -0.031 0.000 2.027 247 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 247 L C 3.068 180.073 176.870 0.225 0.000 1.074 247 L CA 1.880 56.725 54.840 0.009 0.000 0.745 247 L CB -0.831 40.853 42.059 -0.625 0.000 0.898 247 L HN 0.659 nan 8.230 nan 0.000 0.433 248 T N -3.480 111.191 114.554 0.195 0.000 2.821 248 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 248 T C 1.780 176.565 174.700 0.142 0.000 1.046 248 T CA 0.950 63.226 62.100 0.294 0.000 1.139 248 T CB -0.328 68.709 68.868 0.282 0.000 0.871 248 T HN 0.335 nan 8.240 nan 0.000 0.454 249 Q N 0.590 120.430 119.800 0.066 0.000 2.124 249 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 249 Q C 2.550 178.509 176.000 -0.068 0.000 0.977 249 Q CA 1.827 57.631 55.803 0.002 0.000 0.850 249 Q CB -0.409 28.322 28.738 -0.012 0.000 0.901 249 Q HN 0.562 nan 8.270 nan 0.000 0.429 250 T N -0.642 113.837 114.554 -0.127 0.000 2.851 250 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 250 T C 0.937 175.329 174.700 -0.514 0.000 1.043 250 T CA 1.088 62.961 62.100 -0.378 0.000 1.140 250 T CB -0.078 68.441 68.868 -0.582 0.000 0.872 250 T HN 0.333 nan 8.240 nan 0.000 0.446 251 Y N -0.044 120.216 120.300 -0.067 0.000 2.430 251 Y HA 0.366 4.916 4.550 -0.000 0.000 0.248 251 Y C 2.367 178.096 175.900 -0.286 0.000 1.108 251 Y CA -0.578 57.392 58.100 -0.217 0.000 1.264 251 Y CB 0.247 38.459 38.460 -0.413 0.000 1.172 251 Y HN -0.073 nan 8.280 nan 0.000 0.520 252 R N 0.006 120.486 120.500 -0.033 0.000 2.159 252 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 252 R C 2.099 178.366 176.300 -0.055 0.000 1.131 252 R CA 1.323 57.397 56.100 -0.044 0.000 0.982 252 R CB -0.456 29.866 30.300 0.038 0.000 0.868 252 R HN 0.344 nan 8.270 nan 0.000 0.453 253 G N -0.422 108.347 108.800 -0.053 0.000 2.985 253 G HA2 0.024 3.983 3.960 -0.000 0.000 0.209 253 G HA3 0.024 3.983 3.960 -0.000 0.000 0.209 253 G C 1.014 175.885 174.900 -0.048 0.000 1.165 253 G CA -0.142 44.930 45.100 -0.046 0.000 0.776 253 G HN 0.142 nan 8.290 nan 0.000 0.541 254 L N -0.501 120.690 121.223 -0.053 0.000 2.766 254 L HA 0.312 4.651 4.340 -0.000 0.000 0.242 254 L C 1.972 178.820 176.870 -0.037 0.000 1.136 254 L CA 0.430 55.253 54.840 -0.028 0.000 0.933 254 L CB 0.489 42.560 42.059 0.020 0.000 1.241 254 L HN 0.297 nan 8.230 nan 0.000 0.522 255 G N 1.190 109.947 108.800 -0.072 0.000 2.336 255 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 255 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 255 G C 0.168 175.004 174.900 -0.108 0.000 1.053 255 G CA 0.311 45.368 45.100 -0.073 0.000 0.625 255 G HN 0.519 nan 8.290 nan 0.000 0.511 256 N N -1.010 117.601 118.700 -0.148 0.000 2.823 256 N HA 0.470 5.210 4.740 -0.000 0.000 0.251 256 N C -1.103 174.195 175.510 -0.353 0.000 1.392 256 N CA -0.848 52.087 53.050 -0.192 0.000 0.864 256 N CB 0.943 39.386 38.487 -0.074 0.000 1.481 256 N HN 0.124 nan 8.380 nan 0.000 0.508 257 Y N -0.363 119.851 120.300 -0.143 0.000 2.307 257 Y HA 0.370 4.920 4.550 -0.000 0.000 0.324 257 Y C -1.858 173.847 175.900 -0.325 0.000 1.238 257 Y CA -1.522 56.355 58.100 -0.373 0.000 1.280 257 Y CB 0.545 38.889 38.460 -0.193 0.000 1.248 257 Y HN 0.306 nan 8.280 nan 0.000 0.508 258 P HA 0.073 nan 4.420 nan 0.000 0.268 258 P C -0.897 176.380 177.300 -0.040 0.000 1.204 258 P CA -0.132 62.881 63.100 -0.145 0.000 0.768 258 P CB 0.508 32.113 31.700 -0.158 0.000 0.842 259 A N 3.275 126.091 122.820 -0.008 0.000 2.498 259 A HA 0.423 4.743 4.320 -0.000 0.000 0.239 259 A C 0.458 178.059 177.584 0.028 0.000 1.068 259 A CA 0.499 52.553 52.037 0.028 0.000 0.766 259 A CB -0.510 18.506 19.000 0.027 0.000 1.003 259 A HN 0.599 nan 8.150 nan 0.000 0.497 260 T N -0.514 114.079 114.554 0.065 0.000 3.077 260 T HA 0.561 4.911 4.350 -0.000 0.000 0.359 260 T C 0.429 175.203 174.700 0.122 0.000 1.108 260 T CA 0.094 62.227 62.100 0.054 0.000 1.170 260 T CB 0.874 69.739 68.868 -0.004 0.000 1.045 260 T HN 1.206 nan 8.240 nan 0.000 0.505 261 A N 2.972 125.843 122.820 0.084 0.000 2.067 261 A HA 0.332 4.652 4.320 -0.000 0.000 0.219 261 A C 0.899 178.560 177.584 0.127 0.000 1.158 261 A CA 1.218 53.313 52.037 0.095 0.000 0.661 261 A CB -0.483 18.553 19.000 0.059 0.000 0.801 261 A HN 0.971 nan 8.150 nan 0.000 0.452 262 D N -4.939 115.543 120.400 0.137 0.000 2.692 262 D HA 0.486 5.126 4.640 -0.000 0.000 0.303 262 D C 0.470 176.855 176.300 0.141 0.000 1.278 262 D CA 0.029 54.131 54.000 0.172 0.000 0.852 262 D CB 0.624 41.480 40.800 0.093 0.000 1.375 262 D HN 0.021 nan 8.370 nan 0.000 0.453 263 A N -0.443 122.476 122.820 0.165 0.000 1.972 263 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 263 A C 1.856 179.396 177.584 -0.073 0.000 1.169 263 A CA 2.223 54.282 52.037 0.037 0.000 0.635 263 A CB -1.220 17.865 19.000 0.142 0.000 0.810 263 A HN 0.606 nan 8.150 nan 0.000 0.446 264 T N 0.388 114.929 114.554 -0.021 0.000 2.684 264 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 264 T C 2.224 176.886 174.700 -0.063 0.000 1.036 264 T CA 1.752 63.833 62.100 -0.033 0.000 1.148 264 T CB -0.437 68.426 68.868 -0.009 0.000 0.863 264 T HN 0.608 nan 8.240 nan 0.000 0.436 265 A N 1.263 124.045 122.820 -0.063 0.000 1.930 265 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 265 A C 2.629 180.123 177.584 -0.150 0.000 1.175 265 A CA 1.729 53.721 52.037 -0.075 0.000 0.627 265 A CB -1.018 17.960 19.000 -0.037 0.000 0.815 265 A HN 0.505 nan 8.150 nan 0.000 0.443 266 A N -0.741 121.902 122.820 -0.296 0.000 1.933 266 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 266 A C 2.474 179.885 177.584 -0.289 0.000 1.175 266 A CA 2.140 53.888 52.037 -0.480 0.000 0.628 266 A CB -0.882 17.377 19.000 -1.234 0.000 0.814 266 A HN 0.572 nan 8.150 nan 0.000 0.444 267 S N -0.623 114.952 115.700 -0.208 0.000 2.383 267 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 267 S C 1.963 176.517 174.600 -0.077 0.000 1.026 267 S CA 1.629 59.760 58.200 -0.116 0.000 0.981 267 S CB -0.285 62.871 63.200 -0.074 0.000 0.818 267 S HN 0.602 nan 8.310 nan 0.000 0.472 268 K N 0.316 120.672 120.400 -0.073 0.000 2.217 268 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 268 K C 1.964 178.540 176.600 -0.041 0.000 1.051 268 K CA 0.931 57.191 56.287 -0.045 0.000 0.952 268 K CB -0.269 32.210 32.500 -0.035 0.000 0.736 268 K HN 0.300 nan 8.250 nan 0.000 0.453 269 L N 1.334 122.519 121.223 -0.063 0.000 2.017 269 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 269 L C 1.922 178.775 176.870 -0.029 0.000 1.073 269 L CA 1.987 56.800 54.840 -0.046 0.000 0.745 269 L CB -0.896 41.118 42.059 -0.075 0.000 0.894 269 L HN 0.063 nan 8.230 nan 0.000 0.432 270 T N -0.833 113.694 114.554 -0.046 0.000 2.684 270 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 270 T C 1.967 176.662 174.700 -0.009 0.000 1.036 270 T CA 1.753 63.839 62.100 -0.023 0.000 1.148 270 T CB -0.426 68.427 68.868 -0.026 0.000 0.863 270 T HN 0.401 nan 8.240 nan 0.000 0.436 271 S N 0.836 116.527 115.700 -0.015 0.000 2.382 271 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 271 S C 2.432 177.033 174.600 0.000 0.000 1.027 271 S CA 1.075 59.270 58.200 -0.007 0.000 0.991 271 S CB -0.850 62.343 63.200 -0.010 0.000 0.823 271 S HN 0.656 nan 8.310 nan 0.000 0.469 272 G N 1.642 110.444 108.800 0.003 0.000 2.421 272 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 272 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 272 G C 1.331 176.245 174.900 0.023 0.000 1.171 272 G CA 0.627 45.736 45.100 0.015 0.000 0.775 272 G HN 0.439 nan 8.290 nan 0.000 0.543 273 L N 0.213 121.452 121.223 0.028 0.000 2.093 273 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 273 L C 3.013 179.891 176.870 0.014 0.000 1.085 273 L CA 0.356 55.215 54.840 0.032 0.000 0.755 273 L CB -0.428 41.655 42.059 0.040 0.000 0.904 273 L HN 0.087 nan 8.230 nan 0.000 0.435 274 V N -0.943 118.976 119.914 0.009 0.000 2.332 274 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 274 V C 2.496 178.592 176.094 0.002 0.000 1.055 274 V CA 2.115 64.418 62.300 0.004 0.000 1.038 274 V CB -0.497 31.328 31.823 0.003 0.000 0.651 274 V HN 0.389 nan 8.190 nan 0.000 0.450 275 S N -0.242 115.460 115.700 0.004 0.000 2.447 275 S HA 0.034 4.503 4.470 -0.000 0.000 0.233 275 S C 1.626 176.226 174.600 -0.000 0.000 1.006 275 S CA 1.024 59.225 58.200 0.002 0.000 0.957 275 S CB -0.222 62.980 63.200 0.003 0.000 0.773 275 S HN 0.500 nan 8.310 nan 0.000 0.507 276 L N 0.462 121.685 121.223 0.000 0.000 2.592 276 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 276 L C 1.654 178.517 176.870 -0.011 0.000 1.127 276 L CA 0.306 55.142 54.840 -0.006 0.000 0.884 276 L CB -0.468 41.586 42.059 -0.008 0.000 1.065 276 L HN 0.451 nan 8.230 nan 0.000 0.457 277 G N 0.179 108.974 108.800 -0.007 0.000 2.153 277 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 277 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 277 G C 1.101 175.994 174.900 -0.011 0.000 0.994 277 G CA 0.311 45.406 45.100 -0.009 0.000 0.698 277 G HN 0.196 nan 8.290 nan 0.000 0.521 278 K N -0.279 120.115 120.400 -0.011 0.000 2.167 278 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 278 K C 1.603 178.200 176.600 -0.005 0.000 1.052 278 K CA 1.514 57.792 56.287 -0.014 0.000 0.956 278 K CB 0.010 32.499 32.500 -0.018 0.000 0.735 278 K HN 0.908 nan 8.250 nan 0.000 0.451 279 I N -2.193 118.377 120.570 0.000 0.000 2.828 279 I HA 0.330 4.499 4.170 -0.000 0.000 0.302 279 I C -0.067 176.051 176.117 0.002 0.000 1.101 279 I CA -1.114 60.189 61.300 0.004 0.000 1.031 279 I CB 2.271 40.278 38.000 0.010 0.000 1.231 279 I HN -0.175 nan 8.210 nan 0.000 0.427 280 S N 1.952 117.653 115.700 0.002 0.000 2.632 280 S HA 0.231 4.700 4.470 -0.000 0.000 0.267 280 S C 1.182 175.783 174.600 0.001 0.000 1.276 280 S CA -0.016 58.184 58.200 -0.000 0.000 0.998 280 S CB 1.460 64.658 63.200 -0.002 0.000 0.953 280 S HN 0.917 nan 8.310 nan 0.000 0.547 281 S N 0.143 115.843 115.700 -0.001 0.000 2.383 281 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 281 S C 1.314 175.913 174.600 -0.002 0.000 1.030 281 S CA 1.572 59.771 58.200 -0.001 0.000 1.002 281 S CB -0.951 62.248 63.200 -0.002 0.000 0.829 281 S HN 0.862 nan 8.310 nan 0.000 0.467 282 D N 1.351 121.748 120.400 -0.005 0.000 2.149 282 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 282 D C 2.024 178.319 176.300 -0.009 0.000 0.972 282 D CA 1.224 55.218 54.000 -0.010 0.000 0.835 282 D CB -0.221 40.571 40.800 -0.013 0.000 0.966 282 D HN 0.606 nan 8.370 nan 0.000 0.476 283 E N -0.229 119.970 120.200 -0.002 0.000 2.153 283 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 283 E C 2.011 178.619 176.600 0.014 0.000 0.988 283 E CA 0.878 57.281 56.400 0.005 0.000 0.811 283 E CB -0.113 29.593 29.700 0.011 0.000 0.746 283 E HN 0.346 nan 8.360 nan 0.000 0.466 284 A N 1.401 124.229 122.820 0.012 0.000 2.067 284 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 284 A C 1.299 178.895 177.584 0.021 0.000 1.158 284 A CA 0.458 52.506 52.037 0.019 0.000 0.661 284 A CB -0.196 18.811 19.000 0.012 0.000 0.801 284 A HN -0.001 nan 8.150 nan 0.000 0.452 285 K N 1.402 121.807 120.400 0.009 0.000 2.368 285 K HA 0.037 4.356 4.320 -0.000 0.000 0.282 285 K C -0.108 176.497 176.600 0.009 0.000 1.035 285 K CA -0.401 55.889 56.287 0.006 0.000 0.973 285 K CB 0.233 32.727 32.500 -0.011 0.000 0.957 285 K HN 0.274 nan 8.250 nan 0.000 0.474 286 N N 5.620 124.342 118.700 0.037 0.000 2.427 286 N HA 0.031 4.770 4.740 -0.000 0.000 0.269 286 N C -2.018 173.479 175.510 -0.022 0.000 1.235 286 N CA -1.804 51.285 53.050 0.066 0.000 0.934 286 N CB 1.068 39.634 38.487 0.132 0.000 1.121 286 N HN 0.414 nan 8.380 nan 0.000 0.480 287 P HA 0.008 nan 4.420 nan 0.000 0.233 287 P C 0.610 177.694 177.300 -0.361 0.000 1.167 287 P CA 0.898 63.797 63.100 -0.336 0.000 0.770 287 P CB -0.006 31.374 31.700 -0.535 0.000 0.837 288 F N -0.280 119.692 119.950 0.037 0.000 2.473 288 F HA 0.152 4.679 4.527 -0.000 0.000 0.294 288 F C 2.092 177.912 175.800 0.035 0.000 1.103 288 F CA 0.552 58.575 58.000 0.038 0.000 1.442 288 F CB -0.349 38.680 39.000 0.048 0.000 1.097 288 F HN -0.146 nan 8.300 nan 0.000 0.547 289 I N -4.655 116.023 120.570 0.180 0.000 4.526 289 I HA 0.574 4.743 4.170 -0.000 0.000 0.330 289 I C 1.458 177.615 176.117 0.067 0.000 1.323 289 I CA 0.570 61.942 61.300 0.120 0.000 1.218 289 I CB 0.700 38.775 38.000 0.124 0.000 1.233 289 I HN 0.086 nan 8.210 nan 0.000 0.430 290 G N 2.381 111.206 108.800 0.043 0.000 2.176 290 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 290 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 290 G C 0.323 175.236 174.900 0.021 0.000 0.979 290 G CA 0.484 45.596 45.100 0.019 0.000 0.641 290 G HN 0.761 nan 8.290 nan 0.000 0.530 291 T N -1.575 112.999 114.554 0.033 0.000 2.949 291 T HA 0.654 5.003 4.350 -0.000 0.000 0.287 291 T C 0.002 174.722 174.700 0.032 0.000 1.034 291 T CA -0.672 61.445 62.100 0.028 0.000 1.018 291 T CB 1.621 70.507 68.868 0.031 0.000 1.135 291 T HN 0.088 nan 8.240 nan 0.000 0.532 292 N N 1.227 119.941 118.700 0.023 0.000 2.458 292 N HA 0.178 4.918 4.740 -0.000 0.000 0.258 292 N C -0.083 175.448 175.510 0.035 0.000 1.219 292 N CA 0.043 53.107 53.050 0.023 0.000 0.902 292 N CB -0.023 38.469 38.487 0.008 0.000 1.076 292 N HN 0.631 nan 8.380 nan 0.000 0.455 293 M N 1.821 121.451 119.600 0.050 0.000 2.238 293 M HA 0.070 4.550 4.480 -0.000 0.000 0.350 293 M C 0.294 176.615 176.300 0.035 0.000 1.321 293 M CA -0.077 55.265 55.300 0.070 0.000 1.097 293 M CB 0.271 32.932 32.600 0.101 0.000 1.713 293 M HN 0.251 nan 8.290 nan 0.000 0.455 294 N N 3.253 121.967 118.700 0.024 0.000 2.518 294 N HA 0.364 5.104 4.740 -0.000 0.000 0.266 294 N C -0.853 174.623 175.510 -0.056 0.000 1.196 294 N CA 0.204 53.201 53.050 -0.089 0.000 0.947 294 N CB 0.706 39.083 38.487 -0.183 0.000 1.098 294 N HN 0.515 nan 8.380 nan 0.000 0.450 295 I N 2.520 123.002 120.570 -0.148 0.000 2.382 295 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 295 I C -0.622 175.410 176.117 -0.143 0.000 1.002 295 I CA -0.529 60.750 61.300 -0.035 0.000 1.135 295 I CB 0.640 38.628 38.000 -0.020 0.000 1.288 295 I HN 0.212 nan 8.210 nan 0.000 0.448 296 F N 3.365 123.357 119.950 0.071 0.000 2.422 296 F HA 0.424 4.951 4.527 -0.000 0.000 0.333 296 F C 0.686 176.576 175.800 0.149 0.000 1.095 296 F CA -0.411 57.631 58.000 0.069 0.000 1.038 296 F CB 1.720 40.724 39.000 0.008 0.000 1.156 296 F HN 0.287 nan 8.300 nan 0.000 0.483 297 S N 3.851 119.747 115.700 0.327 0.000 2.499 297 S HA 0.698 5.168 4.470 -0.000 0.000 0.279 297 S C -0.824 173.999 174.600 0.372 0.000 1.219 297 S CA -0.539 57.834 58.200 0.290 0.000 1.062 297 S CB 0.440 63.745 63.200 0.176 0.000 0.978 297 S HN 0.518 nan 8.310 nan 0.000 0.489 298 F N 0.764 120.732 119.950 0.031 0.000 2.685 298 F HA 0.778 5.305 4.527 -0.000 0.000 0.315 298 F C -3.453 172.345 175.800 -0.002 0.000 1.126 298 F CA -3.015 54.988 58.000 0.005 0.000 0.950 298 F CB 0.610 39.586 39.000 -0.041 0.000 1.360 298 F HN 0.260 nan 8.300 nan 0.000 0.469 299 P HA 0.293 nan 4.420 nan 0.000 0.274 299 P C -1.512 175.658 177.300 -0.218 0.000 1.231 299 P CA -0.383 62.666 63.100 -0.085 0.000 0.790 299 P CB 0.864 32.582 31.700 0.030 0.000 0.951 300 R N 2.629 123.048 120.500 -0.136 0.000 2.483 300 R HA 0.286 4.625 4.340 -0.000 0.000 0.303 300 R C -0.383 175.917 176.300 -0.000 0.000 0.987 300 R CA -0.458 55.602 56.100 -0.068 0.000 0.881 300 R CB 0.013 30.244 30.300 -0.114 0.000 1.177 300 R HN 0.394 nan 8.270 nan 0.000 0.451 301 N N 3.510 122.231 118.700 0.036 0.000 2.727 301 N HA -0.299 4.441 4.740 -0.000 0.000 0.249 301 N C -0.091 175.432 175.510 0.022 0.000 1.048 301 N CA 1.465 54.535 53.050 0.034 0.000 0.714 301 N CB -0.798 37.711 38.487 0.036 0.000 0.959 301 N HN 0.999 nan 8.380 nan 0.000 0.544 302 A N -3.431 119.402 122.820 0.022 0.000 3.172 302 A HA -0.092 4.228 4.320 -0.000 0.000 0.263 302 A C 0.735 178.326 177.584 0.012 0.000 1.215 302 A CA 1.755 53.804 52.037 0.021 0.000 1.065 302 A CB -2.063 16.950 19.000 0.021 0.000 1.148 302 A HN 1.793 nan 8.150 nan 0.000 0.904 303 A N -0.135 122.686 122.820 0.001 0.000 2.276 303 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 303 A C 0.665 178.243 177.584 -0.010 0.000 1.235 303 A CA 0.641 52.675 52.037 -0.004 0.000 0.867 303 A CB 0.260 19.254 19.000 -0.010 0.000 1.137 303 A HN 2.187 nan 8.150 nan 0.000 0.527 304 A N 2.978 125.799 122.820 0.003 0.000 2.462 304 A HA 0.437 4.757 4.320 -0.000 0.000 0.243 304 A C 0.753 178.343 177.584 0.009 0.000 1.076 304 A CA 0.307 52.352 52.037 0.013 0.000 0.773 304 A CB -0.692 18.322 19.000 0.024 0.000 1.010 304 A HN 1.305 nan 8.150 nan 0.000 0.493 305 N N -0.589 118.125 118.700 0.024 0.000 2.725 305 N HA -0.195 4.544 4.740 -0.000 0.000 0.249 305 N C 0.379 175.936 175.510 0.078 0.000 1.103 305 N CA 1.121 54.206 53.050 0.057 0.000 0.707 305 N CB -0.683 37.837 38.487 0.054 0.000 1.043 305 N HN 0.689 nan 8.380 nan 0.000 0.553 306 K N 0.102 120.498 120.400 -0.006 0.000 2.358 306 K HA 0.510 4.829 4.320 -0.000 0.000 0.200 306 K C -0.024 176.543 176.600 -0.054 0.000 1.030 306 K CA 0.572 56.862 56.287 0.005 0.000 1.097 306 K CB 0.775 33.234 32.500 -0.068 0.000 0.862 306 K HN 0.411 nan 8.250 nan 0.000 0.534 307 A N -0.079 122.564 122.820 -0.296 0.000 2.485 307 A HA 0.727 5.047 4.320 -0.000 0.000 0.292 307 A C -1.223 176.074 177.584 -0.478 0.000 1.147 307 A CA -0.854 50.748 52.037 -0.724 0.000 0.750 307 A CB 0.682 18.823 19.000 -1.431 0.000 1.331 307 A HN 0.209 nan 8.150 nan 0.000 0.419 308 F N -1.875 117.777 119.950 -0.496 0.000 2.620 308 F HA 0.930 5.457 4.527 -0.000 0.000 0.320 308 F C -0.241 175.681 175.800 0.203 0.000 1.069 308 F CA -1.025 56.892 58.000 -0.139 0.000 0.953 308 F CB 1.721 40.447 39.000 -0.457 0.000 1.322 308 F HN 0.918 nan 8.300 nan 0.000 0.479 309 A N 2.201 125.263 122.820 0.403 0.000 2.427 309 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 309 A C -1.367 176.430 177.584 0.354 0.000 1.036 309 A CA -0.696 51.502 52.037 0.269 0.000 0.701 309 A CB 0.944 19.932 19.000 -0.019 0.000 1.250 309 A HN 0.780 nan 8.150 nan 0.000 0.412 310 I N 2.663 123.435 120.570 0.338 0.000 2.325 310 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 310 I C 0.739 176.997 176.117 0.234 0.000 1.019 310 I CA -0.138 61.331 61.300 0.283 0.000 1.302 310 I CB 1.675 39.847 38.000 0.287 0.000 1.401 310 I HN 0.642 nan 8.210 nan 0.000 0.485 311 S N 6.072 121.909 115.700 0.229 0.000 2.462 311 S HA 0.607 5.077 4.470 -0.000 0.000 0.294 311 S C -0.523 174.186 174.600 0.182 0.000 1.144 311 S CA -0.704 57.609 58.200 0.190 0.000 1.088 311 S CB 1.634 64.979 63.200 0.242 0.000 1.009 311 S HN 0.320 nan 8.310 nan 0.000 0.484 312 V N 4.319 124.339 119.914 0.177 0.000 2.277 312 V HA 0.377 4.497 4.120 -0.000 0.000 0.269 312 V C -0.250 175.926 176.094 0.136 0.000 1.036 312 V CA -0.681 61.741 62.300 0.203 0.000 0.821 312 V CB 0.345 32.348 31.823 0.300 0.000 1.052 312 V HN 0.885 nan 8.190 nan 0.000 0.462 313 D N 3.060 123.537 120.400 0.129 0.000 2.388 313 D HA 0.512 5.152 4.640 -0.000 0.000 0.254 313 D C 1.183 177.539 176.300 0.092 0.000 1.111 313 D CA 0.764 54.820 54.000 0.092 0.000 0.993 313 D CB 1.897 42.749 40.800 0.086 0.000 1.118 313 D HN 0.745 nan 8.370 nan 0.000 0.502 314 G N 0.181 109.019 108.800 0.063 0.000 2.147 314 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.244 314 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.244 314 G C 0.141 175.074 174.900 0.054 0.000 1.005 314 G CA -0.032 45.103 45.100 0.060 0.000 0.713 314 G HN 0.329 nan 8.290 nan 0.000 0.515 315 L N 1.042 122.290 121.223 0.043 0.000 2.399 315 L HA 0.590 4.929 4.340 -0.000 0.000 0.266 315 L C 1.577 178.502 176.870 0.093 0.000 1.114 315 L CA -0.286 54.540 54.840 -0.024 0.000 0.804 315 L CB 1.011 43.008 42.059 -0.104 0.000 1.146 315 L HN 0.388 nan 8.230 nan 0.000 0.451 316 T N -2.185 112.380 114.554 0.018 0.000 2.788 316 T HA 0.049 4.399 4.350 -0.000 0.000 0.287 316 T C 0.716 175.424 174.700 0.012 0.000 1.007 316 T CA -0.404 61.747 62.100 0.086 0.000 1.005 316 T CB 1.282 70.163 68.868 0.021 0.000 1.012 316 T HN 0.703 nan 8.240 nan 0.000 0.530 317 Q N 0.446 120.240 119.800 -0.010 0.000 2.096 317 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 317 Q C 2.445 178.258 176.000 -0.311 0.000 0.982 317 Q CA 1.702 57.251 55.803 -0.423 0.000 0.850 317 Q CB -0.792 27.811 28.738 -0.226 0.000 0.901 317 Q HN 0.914 nan 8.270 nan 0.000 0.422 318 A N 0.477 123.203 122.820 -0.157 0.000 1.908 318 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 318 A C 1.935 179.434 177.584 -0.142 0.000 1.181 318 A CA 1.773 53.737 52.037 -0.123 0.000 0.627 318 A CB -0.593 18.369 19.000 -0.064 0.000 0.818 318 A HN 0.544 nan 8.150 nan 0.000 0.445 319 Q N -1.383 118.311 119.800 -0.177 0.000 2.079 319 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 319 Q C 2.354 178.200 176.000 -0.257 0.000 0.974 319 Q CA 1.466 57.110 55.803 -0.265 0.000 0.840 319 Q CB -0.532 27.923 28.738 -0.472 0.000 0.898 319 Q HN 0.792 nan 8.270 nan 0.000 0.430 320 c N 1.247 119.690 118.600 -0.262 0.000 2.413 320 c HA -0.173 4.396 4.570 -0.000 0.000 0.276 320 c C 2.344 176.327 174.090 -0.179 0.000 1.236 320 c CA 1.121 57.305 56.329 -0.242 0.000 1.735 320 c CB -0.540 41.711 42.510 -0.432 0.000 2.031 320 c HN 0.415 nan 8.230 nan 0.000 0.474 321 K N -0.344 119.935 120.400 -0.202 0.000 2.057 321 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 321 K C 2.065 178.631 176.600 -0.056 0.000 1.050 321 K CA 2.026 58.236 56.287 -0.130 0.000 0.935 321 K CB -0.484 31.936 32.500 -0.133 0.000 0.715 321 K HN 0.524 nan 8.250 nan 0.000 0.439 322 T N 1.909 116.431 114.554 -0.053 0.000 2.777 322 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 322 T C 1.744 176.465 174.700 0.035 0.000 1.040 322 T CA 0.945 63.041 62.100 -0.006 0.000 1.141 322 T CB -0.180 68.685 68.868 -0.004 0.000 0.868 322 T HN 0.058 nan 8.240 nan 0.000 0.444 323 L N 0.983 122.230 121.223 0.039 0.000 2.056 323 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 323 L C 2.144 179.124 176.870 0.184 0.000 1.078 323 L CA 1.461 56.372 54.840 0.119 0.000 0.749 323 L CB -0.608 41.540 42.059 0.148 0.000 0.901 323 L HN 0.259 nan 8.230 nan 0.000 0.433 324 I N -0.643 120.046 120.570 0.198 0.000 2.264 324 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 324 I C 2.204 178.420 176.117 0.166 0.000 1.111 324 I CA 1.793 63.246 61.300 0.255 0.000 1.382 324 I CB -0.673 37.383 38.000 0.093 0.000 1.060 324 I HN 0.459 nan 8.210 nan 0.000 0.418 325 T N -3.121 111.488 114.554 0.091 0.000 3.023 325 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 325 T C 1.895 176.637 174.700 0.070 0.000 1.093 325 T CA 1.155 63.296 62.100 0.069 0.000 1.129 325 T CB -0.094 68.797 68.868 0.038 0.000 0.899 325 T HN 0.253 nan 8.240 nan 0.000 0.491 326 S N 1.059 116.802 115.700 0.072 0.000 2.388 326 S HA 0.026 4.496 4.470 -0.000 0.000 0.223 326 S C 1.934 176.566 174.600 0.055 0.000 1.034 326 S CA 0.885 59.120 58.200 0.058 0.000 0.963 326 S CB -0.212 63.023 63.200 0.059 0.000 0.827 326 S HN 0.589 nan 8.310 nan 0.000 0.481 327 V N -1.076 118.870 119.914 0.053 0.000 3.605 327 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 327 V C 1.990 178.173 176.094 0.148 0.000 1.386 327 V CA 0.761 63.084 62.300 0.038 0.000 1.053 327 V CB -0.427 31.340 31.823 -0.094 0.000 0.857 327 V HN 0.349 nan 8.190 nan 0.000 0.436 328 G N 0.652 109.582 108.800 0.216 0.000 2.448 328 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.219 328 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.219 328 G C 1.030 176.090 174.900 0.266 0.000 1.127 328 G CA 1.128 46.433 45.100 0.341 0.000 0.766 328 G HN 0.513 nan 8.290 nan 0.000 0.552 329 D N 0.301 120.795 120.400 0.157 0.000 2.265 329 D HA -0.055 4.584 4.640 -0.000 0.000 0.208 329 D C 2.235 178.581 176.300 0.077 0.000 0.977 329 D CA 0.597 54.659 54.000 0.104 0.000 0.871 329 D CB -0.022 40.814 40.800 0.061 0.000 0.925 329 D HN 0.216 nan 8.370 nan 0.000 0.485 330 M N -0.742 118.894 119.600 0.059 0.000 2.561 330 M HA 0.113 4.593 4.480 -0.000 0.000 0.238 330 M C -0.228 175.893 176.300 -0.299 0.000 1.131 330 M CA 0.238 55.457 55.300 -0.135 0.000 1.046 330 M CB -0.323 32.119 32.600 -0.263 0.000 1.532 330 M HN -0.169 nan 8.290 nan 0.000 0.497 331 F N 1.061 121.093 119.950 0.137 0.000 2.493 331 F HA 0.358 4.885 4.527 -0.000 0.000 0.329 331 F C -1.567 174.340 175.800 0.179 0.000 1.126 331 F CA -1.678 56.441 58.000 0.199 0.000 0.937 331 F CB 1.576 40.767 39.000 0.319 0.000 1.146 331 F HN -0.115 nan 8.300 nan 0.000 0.442 332 P HA -0.133 nan 4.420 nan 0.000 0.229 332 P C -0.555 176.849 177.300 0.174 0.000 1.160 332 P CA 1.163 64.394 63.100 0.218 0.000 0.777 332 P CB 0.264 32.097 31.700 0.222 0.000 0.814 333 Y N 0.495 120.887 120.300 0.154 0.000 2.425 333 Y HA 0.613 5.163 4.550 -0.000 0.000 0.344 333 Y C -0.960 174.982 175.900 0.071 0.000 0.969 333 Y CA -1.141 56.988 58.100 0.048 0.000 1.052 333 Y CB 1.348 39.878 38.460 0.117 0.000 1.215 333 Y HN -0.321 nan 8.280 nan 0.000 0.451 334 I N 5.544 125.818 120.570 -0.493 0.000 2.571 334 I HA 0.725 4.895 4.170 -0.000 0.000 0.289 334 I C -1.094 174.600 176.117 -0.704 0.000 1.115 334 I CA -0.923 60.087 61.300 -0.482 0.000 1.045 334 I CB 2.011 39.845 38.000 -0.277 0.000 1.238 334 I HN 0.744 nan 8.210 nan 0.000 0.424 335 A N 6.889 129.356 122.820 -0.588 0.000 2.435 335 A HA 0.938 5.258 4.320 -0.000 0.000 0.304 335 A C -1.091 176.304 177.584 -0.315 0.000 1.064 335 A CA -0.514 51.265 52.037 -0.430 0.000 0.727 335 A CB 1.552 20.352 19.000 -0.334 0.000 1.284 335 A HN 0.646 nan 8.150 nan 0.000 0.415 336 I N 1.112 121.547 120.570 -0.225 0.000 2.465 336 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 336 I C -0.323 175.743 176.117 -0.084 0.000 1.014 336 I CA -0.784 60.433 61.300 -0.140 0.000 1.093 336 I CB 2.215 40.159 38.000 -0.094 0.000 1.267 336 I HN 0.602 nan 8.210 nan 0.000 0.431 337 K N 5.694 126.060 120.400 -0.057 0.000 2.240 337 K HA 0.726 5.046 4.320 -0.000 0.000 0.271 337 K C -0.798 175.779 176.600 -0.038 0.000 1.018 337 K CA -0.225 56.026 56.287 -0.061 0.000 0.874 337 K CB 1.420 33.866 32.500 -0.090 0.000 1.098 337 K HN 0.665 nan 8.250 nan 0.000 0.458 338 A N 2.838 125.608 122.820 -0.083 0.000 2.303 338 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 338 A C 0.828 178.215 177.584 -0.327 0.000 1.149 338 A CA -0.109 51.755 52.037 -0.289 0.000 0.822 338 A CB 0.280 19.195 19.000 -0.141 0.000 1.131 338 A HN 1.306 nan 8.150 nan 0.000 0.493 339 G N 0.239 108.744 108.800 -0.492 0.000 2.198 339 G HA2 0.278 4.238 3.960 -0.000 0.000 0.260 339 G HA3 0.278 4.238 3.960 -0.000 0.000 0.260 339 G C 0.991 175.770 174.900 -0.202 0.000 1.025 339 G CA 0.925 45.837 45.100 -0.313 0.000 0.769 339 G HN 2.675 nan 8.290 nan 0.000 0.507 340 G N -1.925 106.761 108.800 -0.191 0.000 2.325 340 G HA2 0.757 4.717 3.960 -0.000 0.000 0.295 340 G HA3 0.757 4.717 3.960 -0.000 0.000 0.295 340 G C -0.494 174.358 174.900 -0.080 0.000 1.274 340 G CA 0.664 45.698 45.100 -0.110 0.000 0.857 340 G HN 1.833 nan 8.290 nan 0.000 0.499 341 A N -0.682 122.112 122.820 -0.043 0.000 2.303 341 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 341 A C 0.391 177.959 177.584 -0.028 0.000 1.149 341 A CA -0.395 51.636 52.037 -0.009 0.000 0.822 341 A CB 1.209 20.226 19.000 0.029 0.000 1.131 341 A HN 1.548 nan 8.150 nan 0.000 0.493 342 V N 1.133 121.035 119.914 -0.021 0.000 2.673 342 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 342 V C 0.860 176.849 176.094 -0.175 0.000 1.046 342 V CA 0.969 63.198 62.300 -0.118 0.000 1.126 342 V CB 0.508 32.257 31.823 -0.124 0.000 0.934 342 V HN 1.165 nan 8.190 nan 0.000 0.487 343 A N 3.719 126.341 122.820 -0.330 0.000 2.423 343 A HA 0.709 5.029 4.320 -0.000 0.000 0.304 343 A C 0.383 177.588 177.584 -0.633 0.000 1.104 343 A CA -0.660 51.156 52.037 -0.368 0.000 0.757 343 A CB 1.226 20.140 19.000 -0.143 0.000 1.313 343 A HN 0.772 nan 8.150 nan 0.000 0.423 344 L N 1.508 122.405 121.223 -0.543 0.000 2.043 344 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 344 L C 2.403 179.122 176.870 -0.252 0.000 1.075 344 L CA 3.294 57.893 54.840 -0.402 0.000 0.752 344 L CB -0.613 41.426 42.059 -0.033 0.000 0.891 344 L HN 0.840 nan 8.230 nan 0.000 0.432 345 A N -1.256 121.470 122.820 -0.157 0.000 2.067 345 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 345 A C 1.882 179.394 177.584 -0.121 0.000 1.158 345 A CA 1.542 53.520 52.037 -0.097 0.000 0.661 345 A CB -0.719 18.246 19.000 -0.059 0.000 0.801 345 A HN 0.583 nan 8.150 nan 0.000 0.452 346 D N 0.041 120.330 120.400 -0.186 0.000 2.264 346 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 346 D C 1.694 177.892 176.300 -0.171 0.000 0.966 346 D CA 0.799 54.697 54.000 -0.172 0.000 0.864 346 D CB -0.097 40.582 40.800 -0.202 0.000 0.933 346 D HN 0.501 nan 8.370 nan 0.000 0.499 347 L N -0.151 120.920 121.223 -0.253 0.000 2.341 347 L HA 0.121 4.460 4.340 -0.000 0.000 0.214 347 L C 1.801 178.653 176.870 -0.031 0.000 1.115 347 L CA 0.396 55.048 54.840 -0.312 0.000 0.820 347 L CB -0.533 40.955 42.059 -0.952 0.000 0.944 347 L HN 0.068 nan 8.230 nan 0.000 0.452 348 G N 0.656 109.472 108.800 0.026 0.000 2.591 348 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.298 348 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.298 348 G C -0.260 174.819 174.900 0.298 0.000 1.195 348 G CA 0.324 45.507 45.100 0.139 0.000 0.989 348 G HN 0.353 nan 8.290 nan 0.000 0.551 349 D N -0.545 120.043 120.400 0.314 0.000 2.757 349 D HA 0.480 5.119 4.640 -0.000 0.000 0.249 349 D C 0.820 177.293 176.300 0.287 0.000 1.168 349 D CA -0.410 53.745 54.000 0.259 0.000 0.870 349 D CB 1.511 42.392 40.800 0.135 0.000 1.411 349 D HN 0.188 nan 8.370 nan 0.000 0.525 350 F N 3.598 123.502 119.950 -0.077 0.000 2.216 350 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 350 F C 1.889 177.716 175.800 0.045 0.000 1.085 350 F CA 1.604 59.537 58.000 -0.113 0.000 1.326 350 F CB 0.424 39.082 39.000 -0.569 0.000 1.027 350 F HN 0.502 nan 8.300 nan 0.000 0.497 351 E N -1.034 119.238 120.200 0.119 0.000 2.340 351 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 351 E C 1.274 177.892 176.600 0.030 0.000 0.961 351 E CA 0.503 56.935 56.400 0.053 0.000 0.905 351 E CB 0.085 29.859 29.700 0.124 0.000 0.884 351 E HN 0.274 nan 8.360 nan 0.000 0.491 352 N N -0.272 118.462 118.700 0.057 0.000 2.250 352 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 352 N C -0.564 174.973 175.510 0.045 0.000 1.116 352 N CA 0.130 53.206 53.050 0.044 0.000 0.881 352 N CB 1.058 39.573 38.487 0.047 0.000 1.006 352 N HN -0.151 nan 8.380 nan 0.000 0.491 353 S N 1.068 116.811 115.700 0.073 0.000 2.422 353 S HA 0.489 4.959 4.470 -0.000 0.000 0.283 353 S C 0.185 174.795 174.600 0.017 0.000 1.163 353 S CA -0.732 57.505 58.200 0.062 0.000 1.054 353 S CB 0.736 64.008 63.200 0.120 0.000 0.967 353 S HN 0.300 nan 8.310 nan 0.000 0.499 354 A N 3.369 126.186 122.820 -0.005 0.000 2.401 354 A HA 0.656 4.976 4.320 -0.000 0.000 0.259 354 A C 0.619 178.171 177.584 -0.053 0.000 1.103 354 A CA -0.612 51.408 52.037 -0.028 0.000 0.789 354 A CB 0.103 19.090 19.000 -0.021 0.000 1.035 354 A HN 0.950 nan 8.150 nan 0.000 0.491 355 A N 1.703 124.476 122.820 -0.078 0.000 2.477 355 A HA 0.524 4.843 4.320 -0.000 0.000 0.246 355 A C 0.633 178.162 177.584 -0.092 0.000 1.078 355 A CA 0.415 52.386 52.037 -0.110 0.000 0.770 355 A CB 0.020 18.947 19.000 -0.121 0.000 1.011 355 A HN 2.183 nan 8.150 nan 0.000 0.494 356 A N 2.240 124.989 122.820 -0.117 0.000 3.216 356 A HA 0.593 4.913 4.320 -0.000 0.000 0.321 356 A C 0.939 178.411 177.584 -0.186 0.000 1.042 356 A CA 0.324 52.291 52.037 -0.117 0.000 0.838 356 A CB -0.193 18.754 19.000 -0.088 0.000 1.136 356 A HN 1.813 nan 8.150 nan 0.000 0.483 357 A N 1.004 123.666 122.820 -0.264 0.000 2.067 357 A HA -0.062 4.257 4.320 -0.000 0.000 0.219 357 A C 1.819 179.035 177.584 -0.612 0.000 1.158 357 A CA 1.474 53.258 52.037 -0.422 0.000 0.661 357 A CB -0.190 18.539 19.000 -0.451 0.000 0.801 357 A HN 0.761 nan 8.150 nan 0.000 0.452 358 E N 0.808 120.675 120.200 -0.556 0.000 2.333 358 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 358 E C 1.465 177.969 176.600 -0.160 0.000 1.007 358 E CA 1.682 57.893 56.400 -0.314 0.000 0.845 358 E CB -1.120 28.551 29.700 -0.049 0.000 0.766 358 E HN 0.623 nan 8.360 nan 0.000 0.507 359 T N -3.328 111.133 114.554 -0.155 0.000 3.067 359 T HA 0.288 4.638 4.350 -0.000 0.000 0.257 359 T C 1.662 176.303 174.700 -0.098 0.000 1.105 359 T CA 0.782 62.823 62.100 -0.099 0.000 1.104 359 T CB -0.103 68.714 68.868 -0.084 0.000 0.925 359 T HN 0.358 nan 8.240 nan 0.000 0.498 360 G N 0.270 108.988 108.800 -0.137 0.000 2.184 360 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.264 360 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.264 360 G C 0.125 174.969 174.900 -0.093 0.000 0.975 360 G CA 0.307 45.337 45.100 -0.115 0.000 0.642 360 G HN 1.135 nan 8.290 nan 0.000 0.536 361 V N -1.477 118.383 119.914 -0.091 0.000 3.216 361 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 361 V C 0.943 176.977 176.094 -0.101 0.000 1.286 361 V CA 1.251 63.509 62.300 -0.069 0.000 1.048 361 V CB 1.628 33.439 31.823 -0.020 0.000 1.081 361 V HN 2.363 nan 8.190 nan 0.000 0.442 362 G N 2.288 111.024 108.800 -0.106 0.000 2.553 362 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.242 362 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.242 362 G C -0.328 174.462 174.900 -0.184 0.000 1.277 362 G CA -0.232 44.792 45.100 -0.126 0.000 0.910 362 G HN 1.667 nan 8.290 nan 0.000 0.576 363 V N 1.402 121.203 119.914 -0.189 0.000 2.446 363 V HA 0.362 4.482 4.120 -0.000 0.000 0.276 363 V C 1.660 177.602 176.094 -0.252 0.000 1.030 363 V CA 1.210 63.339 62.300 -0.285 0.000 1.033 363 V CB 0.592 32.278 31.823 -0.228 0.000 0.993 363 V HN 1.020 nan 8.190 nan 0.000 0.477 364 I N 1.540 121.932 120.570 -0.296 0.000 4.154 364 I HA 0.510 4.679 4.170 -0.000 0.000 0.334 364 I C 0.525 176.523 176.117 -0.199 0.000 1.371 364 I CA 0.148 61.312 61.300 -0.227 0.000 1.110 364 I CB 0.228 38.102 38.000 -0.209 0.000 1.085 364 I HN 0.478 nan 8.210 nan 0.000 0.398 365 K N 1.720 121.966 120.400 -0.256 0.000 2.550 365 K HA 0.593 4.912 4.320 -0.000 0.000 0.252 365 K C -1.116 175.339 176.600 -0.242 0.000 0.943 365 K CA -0.193 55.986 56.287 -0.180 0.000 0.806 365 K CB 1.927 34.365 32.500 -0.102 0.000 1.289 365 K HN 0.360 nan 8.250 nan 0.000 0.435 366 S N 2.528 118.133 115.700 -0.160 0.000 2.611 366 S HA 0.294 4.763 4.470 -0.000 0.000 0.268 366 S C 0.638 175.149 174.600 -0.149 0.000 1.156 366 S CA -0.920 57.179 58.200 -0.169 0.000 0.817 366 S CB 0.474 63.597 63.200 -0.129 0.000 1.122 366 S HN 0.692 nan 8.310 nan 0.000 0.466 367 I N -0.389 120.042 120.570 -0.231 0.000 3.444 367 I HA 0.463 4.633 4.170 -0.000 0.000 0.287 367 I C 0.957 177.026 176.117 -0.080 0.000 1.302 367 I CA -0.091 61.127 61.300 -0.136 0.000 1.368 367 I CB -0.805 37.118 38.000 -0.128 0.000 1.048 367 I HN 0.703 nan 8.210 nan 0.000 0.487 368 A N 2.951 125.724 122.820 -0.079 0.000 2.548 368 A HA 0.196 4.515 4.320 -0.000 0.000 0.247 368 A C -1.168 176.402 177.584 -0.023 0.000 1.067 368 A CA -0.760 51.256 52.037 -0.036 0.000 0.757 368 A CB -0.373 18.612 19.000 -0.026 0.000 0.996 368 A HN 0.228 nan 8.150 nan 0.000 0.504 369 P HA -0.109 nan 4.420 nan 0.000 0.220 369 P C 1.161 178.457 177.300 -0.006 0.000 1.148 369 P CA 1.790 64.886 63.100 -0.005 0.000 0.803 369 P CB 0.194 31.895 31.700 0.002 0.000 0.782 370 A N -1.083 121.733 122.820 -0.007 0.000 2.238 370 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 370 A C 1.073 178.650 177.584 -0.012 0.000 1.177 370 A CA 0.131 52.164 52.037 -0.007 0.000 0.804 370 A CB -0.958 18.039 19.000 -0.005 0.000 0.823 370 A HN 0.088 nan 8.150 nan 0.000 0.482 371 S N 0.759 116.448 115.700 -0.019 0.000 2.558 371 S HA 0.117 4.587 4.470 -0.000 0.000 0.288 371 S C 0.210 174.802 174.600 -0.014 0.000 1.318 371 S CA 0.350 58.533 58.200 -0.028 0.000 1.056 371 S CB 0.377 63.552 63.200 -0.041 0.000 0.853 371 S HN 0.442 nan 8.310 nan 0.000 0.505 372 K N 3.129 123.520 120.400 -0.015 0.000 2.356 372 K HA 0.231 4.551 4.320 -0.000 0.000 0.243 372 K C -0.576 176.029 176.600 0.009 0.000 1.072 372 K CA -0.555 55.742 56.287 0.016 0.000 1.014 372 K CB 0.322 32.836 32.500 0.023 0.000 1.523 372 K HN 0.417 nan 8.250 nan 0.000 0.455 373 N N 1.682 120.396 118.700 0.022 0.000 2.482 373 N HA 0.047 4.787 4.740 -0.000 0.000 0.260 373 N C -0.130 175.429 175.510 0.083 0.000 1.236 373 N CA -0.533 52.523 53.050 0.010 0.000 0.938 373 N CB 0.500 38.990 38.487 0.005 0.000 1.128 373 N HN 0.309 nan 8.380 nan 0.000 0.448 374 L N 1.343 122.590 121.223 0.041 0.000 2.615 374 L HA -0.025 4.314 4.340 -0.000 0.000 0.284 374 L C -0.033 176.935 176.870 0.162 0.000 1.237 374 L CA 0.869 55.783 54.840 0.124 0.000 0.905 374 L CB -0.053 42.025 42.059 0.033 0.000 1.149 374 L HN 0.462 nan 8.230 nan 0.000 0.499 375 D N 4.381 124.911 120.400 0.217 0.000 2.336 375 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 375 D C 0.512 176.802 176.300 -0.017 0.000 1.326 375 D CA -0.305 53.710 54.000 0.025 0.000 0.973 375 D CB 0.516 41.227 40.800 -0.148 0.000 1.255 375 D HN 0.611 nan 8.370 nan 0.000 0.558 376 L N 2.152 123.380 121.223 0.008 0.000 2.622 376 L HA -0.015 4.325 4.340 -0.000 0.000 0.233 376 L C 2.101 178.956 176.870 -0.025 0.000 1.156 376 L CA 1.130 55.973 54.840 0.005 0.000 0.866 376 L CB -0.350 41.718 42.059 0.015 0.000 0.980 376 L HN 0.441 nan 8.230 nan 0.000 0.448 377 T N -4.269 110.254 114.554 -0.051 0.000 3.088 377 T HA -0.045 4.305 4.350 -0.000 0.000 0.259 377 T C 0.946 175.594 174.700 -0.086 0.000 1.122 377 T CA -0.026 62.040 62.100 -0.057 0.000 1.095 377 T CB -0.215 68.620 68.868 -0.054 0.000 0.930 377 T HN 0.081 nan 8.240 nan 0.000 0.508 378 N N 1.058 119.672 118.700 -0.142 0.000 2.485 378 N HA 0.224 4.964 4.740 -0.000 0.000 0.243 378 N C 0.578 176.038 175.510 -0.083 0.000 0.987 378 N CA -0.751 52.190 53.050 -0.182 0.000 0.940 378 N CB 1.034 39.245 38.487 -0.462 0.000 1.122 378 N HN 0.122 nan 8.380 nan 0.000 0.509 379 I N 3.338 123.883 120.570 -0.042 0.000 2.567 379 I HA -0.179 3.991 4.170 -0.000 0.000 0.257 379 I C 1.587 177.715 176.117 0.018 0.000 1.184 379 I CA 1.536 62.831 61.300 -0.009 0.000 1.451 379 I CB -0.154 37.840 38.000 -0.011 0.000 1.089 379 I HN 0.509 nan 8.210 nan 0.000 0.441 380 T N -0.569 114.002 114.554 0.029 0.000 2.777 380 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 380 T C 1.775 176.557 174.700 0.136 0.000 1.040 380 T CA 1.716 63.859 62.100 0.072 0.000 1.141 380 T CB -0.481 68.439 68.868 0.087 0.000 0.868 380 T HN 0.530 nan 8.240 nan 0.000 0.444 381 H N 0.026 119.080 119.070 -0.027 0.000 2.353 381 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 381 H C 2.415 177.721 175.328 -0.037 0.000 1.090 381 H CA 1.075 57.103 56.048 -0.033 0.000 1.327 381 H CB -0.102 29.641 29.762 -0.031 0.000 1.383 381 H HN 0.143 nan 8.280 nan 0.000 0.508 382 V N 1.236 121.212 119.914 0.103 0.000 2.295 382 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 382 V C 2.065 178.161 176.094 0.004 0.000 1.049 382 V CA 1.852 64.173 62.300 0.035 0.000 1.024 382 V CB -0.379 31.455 31.823 0.018 0.000 0.648 382 V HN 0.455 nan 8.190 nan 0.000 0.447 383 E N -0.398 119.807 120.200 0.008 0.000 2.106 383 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 383 E C 2.256 178.844 176.600 -0.022 0.000 0.984 383 E CA 0.763 57.158 56.400 -0.008 0.000 0.806 383 E CB -0.087 29.613 29.700 -0.000 0.000 0.750 383 E HN 0.420 nan 8.360 nan 0.000 0.458 384 K N 0.624 121.014 120.400 -0.018 0.000 2.296 384 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 384 K C 0.711 177.271 176.600 -0.068 0.000 1.048 384 K CA -0.021 56.243 56.287 -0.038 0.000 0.966 384 K CB -0.309 32.167 32.500 -0.041 0.000 0.754 384 K HN 0.074 nan 8.250 nan 0.000 0.466 385 L N 1.561 122.737 121.223 -0.077 0.000 2.601 385 L HA -0.124 4.216 4.340 -0.000 0.000 0.277 385 L C -0.122 176.645 176.870 -0.171 0.000 1.219 385 L CA 0.700 55.472 54.840 -0.114 0.000 0.915 385 L CB -0.471 41.532 42.059 -0.093 0.000 1.160 385 L HN 0.405 nan 8.230 nan 0.000 0.494 386 c N 3.801 122.280 118.600 -0.202 0.000 4.234 386 c HA -0.142 4.428 4.570 -0.000 0.000 0.308 386 c C 0.720 174.683 174.090 -0.211 0.000 1.286 386 c CA 0.476 56.594 56.329 -0.353 0.000 2.102 386 c CB -2.534 39.546 42.510 -0.717 0.000 1.311 386 c HN 0.901 nan 8.230 nan 0.000 0.689 387 K N 0.982 121.388 120.400 0.009 0.000 2.276 387 K HA 0.530 4.850 4.320 -0.000 0.000 0.283 387 K C 0.828 177.573 176.600 0.241 0.000 1.044 387 K CA 1.033 57.371 56.287 0.086 0.000 0.944 387 K CB 0.749 33.264 32.500 0.025 0.000 1.012 387 K HN 1.325 nan 8.250 nan 0.000 0.472 388 G N 1.710 110.653 108.800 0.237 0.000 2.280 388 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.277 388 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.277 388 G C -0.633 174.347 174.900 0.133 0.000 1.288 388 G CA -0.333 44.853 45.100 0.144 0.000 1.075 388 G HN 0.737 nan 8.290 nan 0.000 0.480 389 T N -1.244 113.248 114.554 -0.104 0.000 2.927 389 T HA 0.883 5.233 4.350 -0.000 0.000 0.281 389 T C 0.634 174.987 174.700 -0.579 0.000 0.998 389 T CA 0.749 62.739 62.100 -0.183 0.000 1.019 389 T CB 1.596 70.387 68.868 -0.130 0.000 1.061 389 T HN 2.225 nan 8.240 nan 0.000 0.518 390 A N 2.055 124.646 122.820 -0.381 0.000 2.264 390 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 390 A C -2.047 175.358 177.584 -0.299 0.000 1.100 390 A CA -1.740 50.033 52.037 -0.439 0.000 0.839 390 A CB -0.467 18.496 19.000 -0.062 0.000 1.121 390 A HN 0.843 nan 8.150 nan 0.000 0.496 391 P HA 0.394 nan 4.420 nan 0.000 0.274 391 P C -1.196 175.877 177.300 -0.379 0.000 1.237 391 P CA 0.057 63.046 63.100 -0.184 0.000 0.793 391 P CB 0.396 32.054 31.700 -0.070 0.000 0.977 392 F N -0.142 119.774 119.950 -0.057 0.000 2.421 392 F HA 0.563 5.089 4.527 -0.001 0.000 0.337 392 F C 1.214 176.972 175.800 -0.069 0.000 1.105 392 F CA -0.076 57.880 58.000 -0.073 0.000 1.049 392 F CB 1.757 40.703 39.000 -0.089 0.000 1.139 392 F HN 0.309 nan 8.300 nan 0.000 0.479 393 G N 1.605 110.454 108.800 0.082 0.000 2.461 393 G HA2 0.618 4.578 3.960 -0.000 0.000 0.323 393 G HA3 0.618 4.578 3.960 -0.000 0.000 0.323 393 G C -1.821 173.062 174.900 -0.028 0.000 1.229 393 G CA -0.700 44.418 45.100 0.029 0.000 0.941 393 G HN 0.485 nan 8.290 nan 0.000 0.477 394 V N 0.983 120.852 119.914 -0.075 0.000 2.540 394 V HA 0.744 4.864 4.120 -0.000 0.000 0.302 394 V C 0.256 176.149 176.094 -0.335 0.000 1.035 394 V CA -0.898 61.238 62.300 -0.272 0.000 0.873 394 V CB 1.571 33.166 31.823 -0.381 0.000 0.992 394 V HN 1.085 nan 8.190 nan 0.000 0.428 395 A N 4.793 127.367 122.820 -0.410 0.000 2.271 395 A HA 0.847 5.167 4.320 -0.000 0.000 0.317 395 A C -0.988 176.357 177.584 -0.397 0.000 1.245 395 A CA -0.279 51.606 52.037 -0.254 0.000 0.857 395 A CB 0.211 19.138 19.000 -0.121 0.000 1.175 395 A HN 0.655 nan 8.150 nan 0.000 0.512 396 F N 2.139 121.997 119.950 -0.152 0.000 2.388 396 F HA 0.570 5.097 4.527 -0.000 0.000 0.358 396 F C 1.016 176.706 175.800 -0.182 0.000 1.122 396 F CA -0.077 57.641 58.000 -0.469 0.000 1.056 396 F CB 2.212 40.432 39.000 -1.299 0.000 1.155 396 F HN 0.666 nan 8.300 nan 0.000 0.461 397 G N 2.416 111.437 108.800 0.368 0.000 2.453 397 G HA2 0.562 4.522 3.960 -0.000 0.000 0.323 397 G HA3 0.562 4.522 3.960 -0.000 0.000 0.323 397 G C -1.522 173.587 174.900 0.348 0.000 1.198 397 G CA -0.466 44.826 45.100 0.320 0.000 0.959 397 G HN 0.489 nan 8.290 nan 0.000 0.482 398 N N -1.368 117.074 118.700 -0.429 0.000 3.243 398 N HA 0.719 5.459 4.740 -0.000 0.000 0.280 398 N C -1.115 173.737 175.510 -1.096 0.000 1.545 398 N CA -0.374 52.423 53.050 -0.422 0.000 0.854 398 N CB 2.110 40.486 38.487 -0.184 0.000 1.612 398 N HN 0.645 nan 8.380 nan 0.000 0.577 399 S N 0.000 115.315 115.700 -0.641 0.000 2.498 399 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 399 S CA 0.000 57.915 58.200 -0.475 0.000 1.107 399 S CB 0.000 62.586 63.200 -1.023 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517