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 1oi4_1_B DATA FIRST_RESID 220 DATA SEQUENCE AGLSKKIAVL ITDEFEDSEF TSPADEFRKA GHEVITIEKQ AGKTVKGKKG DATA SEQUENCE EASVTIDKSI DEVTPAEFDA LLLPGGHSPD YLRGDNRFVT FTRDFVNSGK DATA SEQUENCE PVFAICHGPQ LLISADVIRG RKLTAVKPII IDVKNAGAEF YDQEVVVDKD DATA SEQUENCE QLVTSRTPDD LPAFNREALR LLGA 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 220 A HA 0.000 nan 4.320 nan 0.000 0.244 220 A C 0.000 177.570 177.584 -0.023 0.000 1.274 220 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 220 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 221 G N 0.057 108.843 108.800 -0.023 0.000 2.532 221 G HA2 0.619 4.576 3.960 -0.004 0.000 0.291 221 G HA3 0.619 4.576 3.960 -0.004 0.000 0.291 221 G C -0.038 174.882 174.900 0.035 0.000 1.349 221 G CA -0.598 44.512 45.100 0.016 0.000 1.038 221 G HN 1.652 nan 8.290 nan 0.000 0.518 222 L N 0.816 122.077 121.223 0.063 0.000 2.534 222 L HA 0.336 4.674 4.340 -0.004 0.000 0.271 222 L C 0.963 177.919 176.870 0.143 0.000 1.178 222 L CA -0.099 54.786 54.840 0.074 0.000 0.907 222 L CB 0.379 42.472 42.059 0.056 0.000 1.164 222 L HN 0.362 nan 8.230 nan 0.000 0.482 223 S N 5.447 121.225 115.700 0.130 0.000 2.549 223 S HA 0.281 4.749 4.470 -0.004 0.000 0.286 223 S C -0.150 174.576 174.600 0.209 0.000 1.314 223 S CA -0.205 58.132 58.200 0.229 0.000 1.062 223 S CB 0.031 63.307 63.200 0.127 0.000 0.865 223 S HN 0.710 nan 8.310 nan 0.000 0.498 224 K N 3.140 123.688 120.400 0.247 0.000 2.422 224 K HA 0.338 4.655 4.320 -0.004 0.000 0.251 224 K C -1.027 175.607 176.600 0.056 0.000 0.933 224 K CA -0.893 55.417 56.287 0.039 0.000 0.798 224 K CB 1.841 34.263 32.500 -0.130 0.000 1.238 224 K HN 0.522 nan 8.250 nan 0.000 0.428 225 K N 2.379 122.844 120.400 0.108 0.000 2.312 225 K HA 0.252 4.570 4.320 -0.004 0.000 0.287 225 K C -0.473 176.281 176.600 0.256 0.000 1.062 225 K CA -0.314 56.098 56.287 0.208 0.000 0.934 225 K CB 0.284 32.928 32.500 0.240 0.000 1.027 225 K HN 0.298 nan 8.250 nan 0.000 0.478 226 I N 3.074 123.760 120.570 0.193 0.000 2.328 226 I HA 0.169 4.337 4.170 -0.004 0.000 0.287 226 I C 0.248 176.391 176.117 0.044 0.000 1.012 226 I CA -0.188 61.171 61.300 0.099 0.000 1.195 226 I CB 1.508 39.533 38.000 0.041 0.000 1.350 226 I HN 0.584 nan 8.210 nan 0.000 0.464 227 A N 6.156 128.846 122.820 -0.217 0.000 2.371 227 A HA 0.711 5.029 4.320 -0.004 0.000 0.257 227 A C -0.291 177.121 177.584 -0.285 0.000 1.089 227 A CA -0.274 51.399 52.037 -0.607 0.000 0.794 227 A CB 0.488 18.777 19.000 -1.185 0.000 1.029 227 A HN 0.486 nan 8.150 nan 0.000 0.488 228 V N 3.579 123.361 119.914 -0.219 0.000 2.524 228 V HA 0.250 4.368 4.120 -0.004 0.000 0.297 228 V C -0.416 175.580 176.094 -0.163 0.000 1.035 228 V CA -0.234 62.013 62.300 -0.088 0.000 0.867 228 V CB 1.323 33.199 31.823 0.088 0.000 1.004 228 V HN 0.745 nan 8.190 nan 0.000 0.426 229 L N 6.355 127.488 121.223 -0.150 0.000 2.283 229 L HA 0.621 4.959 4.340 -0.004 0.000 0.287 229 L C -0.377 176.383 176.870 -0.184 0.000 1.073 229 L CA 0.102 54.848 54.840 -0.157 0.000 0.822 229 L CB 0.788 42.796 42.059 -0.084 0.000 1.186 229 L HN 0.590 nan 8.230 nan 0.000 0.436 230 I N 2.405 122.829 120.570 -0.243 0.000 2.692 230 I HA 0.501 4.669 4.170 -0.004 0.000 0.293 230 I C -0.727 175.241 176.117 -0.249 0.000 1.200 230 I CA 0.137 61.264 61.300 -0.289 0.000 1.036 230 I CB 2.639 40.334 38.000 -0.507 0.000 1.258 230 I HN 0.530 nan 8.210 nan 0.000 0.421 231 T N 3.708 118.185 114.554 -0.128 0.000 2.716 231 T HA 0.339 4.686 4.350 -0.004 0.000 0.286 231 T C -1.209 173.600 174.700 0.182 0.000 1.052 231 T CA -0.545 61.543 62.100 -0.020 0.000 1.024 231 T CB 1.346 70.192 68.868 -0.036 0.000 1.349 231 T HN 0.611 nan 8.240 nan 0.000 0.525 232 D N 1.643 122.155 120.400 0.185 0.000 2.449 232 D HA 0.101 4.739 4.640 -0.004 0.000 0.236 232 D C 0.414 176.858 176.300 0.242 0.000 1.149 232 D CA 1.050 55.180 54.000 0.217 0.000 0.878 232 D CB 0.392 41.269 40.800 0.127 0.000 1.198 232 D HN 0.735 nan 8.370 nan 0.000 0.446 233 E N -0.591 119.651 120.200 0.069 0.000 3.181 233 E HA -0.234 4.114 4.350 -0.004 0.000 0.293 233 E C -0.143 176.381 176.600 -0.126 0.000 0.936 233 E CA 0.005 56.381 56.400 -0.040 0.000 0.975 233 E CB -1.772 28.003 29.700 0.126 0.000 1.496 233 E HN 0.447 nan 8.360 nan 0.000 0.429 234 F N 0.344 120.259 119.950 -0.059 0.000 2.406 234 F HA 0.453 4.977 4.527 -0.005 0.000 0.327 234 F C 0.782 176.539 175.800 -0.071 0.000 1.153 234 F CA -1.132 56.818 58.000 -0.083 0.000 1.218 234 F CB 0.524 39.482 39.000 -0.069 0.000 1.215 234 F HN -0.220 nan 8.300 nan 0.000 0.570 235 E N 1.995 122.205 120.200 0.017 0.000 2.159 235 E HA 0.066 4.413 4.350 -0.004 0.000 0.272 235 E C 0.264 176.906 176.600 0.071 0.000 1.138 235 E CA 0.089 56.456 56.400 -0.056 0.000 0.915 235 E CB 0.063 29.751 29.700 -0.019 0.000 1.028 235 E HN 0.682 nan 8.360 nan 0.000 0.423 236 D N 2.204 122.522 120.400 -0.136 0.000 2.303 236 D HA -0.350 4.288 4.640 -0.004 0.000 0.190 236 D C 1.540 177.989 176.300 0.248 0.000 1.011 236 D CA 2.665 56.691 54.000 0.043 0.000 0.860 236 D CB -0.330 40.435 40.800 -0.058 0.000 0.961 236 D HN 0.598 nan 8.370 nan 0.000 0.453 237 S N -0.248 115.515 115.700 0.105 0.000 2.447 237 S HA -0.116 4.352 4.470 -0.004 0.000 0.233 237 S C 1.641 176.278 174.600 0.061 0.000 1.006 237 S CA 0.762 59.004 58.200 0.069 0.000 0.957 237 S CB -0.270 62.936 63.200 0.010 0.000 0.773 237 S HN 0.270 nan 8.310 nan 0.000 0.507 238 E N -0.312 119.946 120.200 0.098 0.000 2.472 238 E HA 0.035 4.382 4.350 -0.004 0.000 0.200 238 E C 1.204 177.881 176.600 0.128 0.000 1.046 238 E CA 0.767 57.198 56.400 0.052 0.000 0.871 238 E CB -0.091 29.625 29.700 0.026 0.000 0.806 238 E HN 0.775 nan 8.360 nan 0.000 0.533 239 F N -0.168 119.828 119.950 0.077 0.000 2.490 239 F HA -0.017 4.509 4.527 -0.002 0.000 0.280 239 F C 2.428 178.217 175.800 -0.019 0.000 1.030 239 F CA 1.338 59.333 58.000 -0.008 0.000 1.367 239 F CB -0.476 38.431 39.000 -0.156 0.000 1.131 239 F HN -0.082 nan 8.300 nan 0.000 0.632 240 T N -2.111 112.373 114.554 -0.118 0.000 2.821 240 T HA -0.148 4.200 4.350 -0.004 0.000 0.267 240 T C 2.248 176.793 174.700 -0.258 0.000 1.046 240 T CA 1.561 63.524 62.100 -0.228 0.000 1.139 240 T CB -0.978 67.917 68.868 0.045 0.000 0.871 240 T HN 0.286 nan 8.240 nan 0.000 0.454 241 S N 2.439 118.031 115.700 -0.179 0.000 2.345 241 S HA 0.037 4.504 4.470 -0.004 0.000 0.220 241 S C -0.590 173.822 174.600 -0.314 0.000 1.031 241 S CA 0.903 58.996 58.200 -0.179 0.000 0.996 241 S CB -1.188 61.950 63.200 -0.103 0.000 0.882 241 S HN 0.387 nan 8.310 nan 0.000 0.445 242 P HA 0.025 nan 4.420 nan 0.000 0.216 242 P C 1.511 178.143 177.300 -1.114 0.000 1.153 242 P CA 1.578 64.183 63.100 -0.826 0.000 0.848 242 P CB -0.238 31.118 31.700 -0.574 0.000 0.787 243 A N -0.059 122.311 122.820 -0.751 0.000 1.883 243 A HA -0.257 4.060 4.320 -0.004 0.000 0.217 243 A C 2.065 179.467 177.584 -0.304 0.000 1.186 243 A CA 2.278 53.987 52.037 -0.546 0.000 0.624 243 A CB -1.569 16.904 19.000 -0.878 0.000 0.822 243 A HN 0.093 nan 8.150 nan 0.000 0.444 244 D N -0.325 119.901 120.400 -0.291 0.000 2.092 244 D HA -0.133 4.504 4.640 -0.004 0.000 0.193 244 D C 2.015 178.247 176.300 -0.113 0.000 0.994 244 D CA 1.401 55.309 54.000 -0.154 0.000 0.828 244 D CB -0.301 40.421 40.800 -0.130 0.000 0.963 244 D HN 0.409 nan 8.370 nan 0.000 0.450 245 E N 0.050 120.141 120.200 -0.182 0.000 2.085 245 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 245 E C 2.397 179.058 176.600 0.101 0.000 0.994 245 E CA 0.547 56.894 56.400 -0.089 0.000 0.801 245 E CB -0.536 29.069 29.700 -0.159 0.000 0.743 245 E HN 0.491 nan 8.360 nan 0.000 0.453 246 F N 0.992 120.936 119.950 -0.010 0.000 2.134 246 F HA -0.136 4.388 4.527 -0.004 0.000 0.299 246 F C 2.681 178.512 175.800 0.052 0.000 1.097 246 F CA 0.539 58.593 58.000 0.090 0.000 1.264 246 F CB -0.120 38.936 39.000 0.094 0.000 1.001 246 F HN -0.028 nan 8.300 nan 0.000 0.479 247 R N 0.585 121.201 120.500 0.193 0.000 2.081 247 R HA -0.122 4.215 4.340 -0.004 0.000 0.235 247 R C 2.052 178.369 176.300 0.028 0.000 1.131 247 R CA 0.902 57.060 56.100 0.096 0.000 0.960 247 R CB -0.397 29.937 30.300 0.056 0.000 0.856 247 R HN 0.151 nan 8.270 nan 0.000 0.436 248 K N 0.748 121.156 120.400 0.014 0.000 2.152 248 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 248 K C 1.771 178.341 176.600 -0.051 0.000 1.048 248 K CA 1.342 57.620 56.287 -0.015 0.000 0.933 248 K CB -0.191 32.301 32.500 -0.014 0.000 0.721 248 K HN 0.172 nan 8.250 nan 0.000 0.447 249 A N 0.062 122.831 122.820 -0.085 0.000 2.259 249 A HA 0.284 4.602 4.320 -0.004 0.000 0.208 249 A C 1.317 178.659 177.584 -0.403 0.000 1.201 249 A CA 0.914 52.810 52.037 -0.235 0.000 0.824 249 A CB -0.297 18.542 19.000 -0.270 0.000 0.838 249 A HN 0.379 nan 8.150 nan 0.000 0.485 250 G N -1.147 107.521 108.800 -0.220 0.000 2.159 250 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.256 250 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.256 250 G C 0.051 174.899 174.900 -0.086 0.000 0.977 250 G CA 0.501 45.514 45.100 -0.145 0.000 0.652 250 G HN 0.798 nan 8.290 nan 0.000 0.531 251 H N 0.137 119.245 119.070 0.062 0.000 2.547 251 H HA 0.541 5.095 4.556 -0.004 0.000 0.362 251 H C 0.277 175.659 175.328 0.091 0.000 1.181 251 H CA -0.099 55.985 56.048 0.060 0.000 1.376 251 H CB 1.041 30.817 29.762 0.023 0.000 1.488 251 H HN 0.281 nan 8.280 nan 0.000 0.583 252 E N 1.641 121.984 120.200 0.238 0.000 2.146 252 E HA 0.247 4.595 4.350 -0.004 0.000 0.282 252 E C -1.224 175.502 176.600 0.211 0.000 0.989 252 E CA -0.634 55.880 56.400 0.190 0.000 0.799 252 E CB 0.888 30.686 29.700 0.162 0.000 1.088 252 E HN 0.243 nan 8.360 nan 0.000 0.397 253 V N 6.334 126.374 119.914 0.210 0.000 2.370 253 V HA 0.304 4.421 4.120 -0.004 0.000 0.279 253 V C -0.358 175.863 176.094 0.211 0.000 1.029 253 V CA -0.571 61.866 62.300 0.229 0.000 0.870 253 V CB 0.970 32.932 31.823 0.231 0.000 0.984 253 V HN 0.566 nan 8.190 nan 0.000 0.451 254 I N 4.658 125.348 120.570 0.199 0.000 2.410 254 I HA 0.365 4.532 4.170 -0.004 0.000 0.286 254 I C 0.562 176.721 176.117 0.069 0.000 1.009 254 I CA -0.062 61.344 61.300 0.176 0.000 1.111 254 I CB 2.116 40.311 38.000 0.325 0.000 1.262 254 I HN 0.706 nan 8.210 nan 0.000 0.443 255 T N 4.478 119.061 114.554 0.049 0.000 2.856 255 T HA 0.800 5.148 4.350 -0.004 0.000 0.292 255 T C -0.253 174.406 174.700 -0.068 0.000 0.980 255 T CA -0.451 61.619 62.100 -0.050 0.000 1.091 255 T CB 0.834 69.627 68.868 -0.126 0.000 0.936 255 T HN 0.172 nan 8.240 nan 0.000 0.503 256 I N 2.051 122.549 120.570 -0.119 0.000 2.498 256 I HA 0.594 4.762 4.170 -0.004 0.000 0.290 256 I C 0.274 176.384 176.117 -0.012 0.000 1.032 256 I CA -0.458 60.791 61.300 -0.084 0.000 1.073 256 I CB 1.993 39.871 38.000 -0.203 0.000 1.251 256 I HN 0.854 nan 8.210 nan 0.000 0.426 257 E N 3.637 123.880 120.200 0.072 0.000 2.429 257 E HA 0.415 4.763 4.350 -0.004 0.000 0.141 257 E C 0.002 176.776 176.600 0.290 0.000 1.003 257 E CA -0.377 56.114 56.400 0.151 0.000 0.817 257 E CB 1.228 30.926 29.700 -0.003 0.000 2.152 257 E HN 0.458 nan 8.360 nan 0.000 0.442 258 K N -0.165 120.365 120.400 0.216 0.000 2.284 258 K HA 0.104 4.422 4.320 -0.004 0.000 0.198 258 K C 0.601 177.244 176.600 0.072 0.000 1.048 258 K CA 0.367 56.756 56.287 0.170 0.000 0.987 258 K CB 0.570 33.162 32.500 0.154 0.000 0.800 258 K HN 0.190 nan 8.250 nan 0.000 0.486 259 Q N 0.535 120.365 119.800 0.049 0.000 2.263 259 Q HA 0.410 4.748 4.340 -0.004 0.000 0.266 259 Q C -1.632 174.379 176.000 0.019 0.000 1.002 259 Q CA -0.533 55.286 55.803 0.027 0.000 0.790 259 Q CB 1.928 30.677 28.738 0.019 0.000 1.272 259 Q HN 0.149 nan 8.270 nan 0.000 0.435 260 A N 1.942 124.774 122.820 0.019 0.000 2.483 260 A HA 0.517 4.835 4.320 -0.004 0.000 0.238 260 A C 1.224 178.816 177.584 0.013 0.000 1.070 260 A CA 1.048 53.095 52.037 0.018 0.000 0.770 260 A CB -0.259 18.756 19.000 0.024 0.000 1.008 260 A HN 1.550 nan 8.150 nan 0.000 0.497 261 G N 0.412 109.219 108.800 0.012 0.000 2.253 261 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.251 261 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.251 261 G C 0.528 175.431 174.900 0.006 0.000 0.998 261 G CA 0.768 45.875 45.100 0.011 0.000 0.621 261 G HN 1.063 nan 8.290 nan 0.000 0.524 262 K N 1.097 121.498 120.400 0.001 0.000 2.276 262 K HA 0.470 4.787 4.320 -0.004 0.000 0.259 262 K C -0.543 176.053 176.600 -0.007 0.000 1.001 262 K CA 0.586 56.871 56.287 -0.002 0.000 0.927 262 K CB 0.270 32.767 32.500 -0.004 0.000 0.969 262 K HN 0.073 nan 8.250 nan 0.000 0.490 263 T N 3.101 117.654 114.554 -0.001 0.000 2.791 263 T HA 0.291 4.638 4.350 -0.004 0.000 0.288 263 T C -0.852 173.856 174.700 0.014 0.000 0.999 263 T CA -0.818 61.284 62.100 0.003 0.000 0.952 263 T CB 0.931 69.806 68.868 0.013 0.000 0.938 263 T HN 0.463 nan 8.240 nan 0.000 0.444 264 V N 1.547 121.472 119.914 0.019 0.000 2.547 264 V HA 0.718 4.835 4.120 -0.004 0.000 0.299 264 V C -0.421 175.778 176.094 0.175 0.000 1.040 264 V CA -0.986 61.359 62.300 0.075 0.000 0.913 264 V CB 1.502 33.361 31.823 0.061 0.000 0.992 264 V HN 0.663 nan 8.190 nan 0.000 0.449 265 K N 2.676 123.165 120.400 0.149 0.000 2.203 265 K HA 0.673 4.990 4.320 -0.004 0.000 0.251 265 K C 0.381 176.858 176.600 -0.206 0.000 0.944 265 K CA -0.359 55.974 56.287 0.076 0.000 0.829 265 K CB 2.200 34.700 32.500 -0.001 0.000 1.125 265 K HN 1.091 nan 8.250 nan 0.000 0.430 266 G N 0.823 109.255 108.800 -0.614 0.000 2.636 266 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.246 266 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.246 266 G C 0.692 175.249 174.900 -0.571 0.000 1.216 266 G CA -0.128 44.203 45.100 -1.281 0.000 0.854 266 G HN 0.745 nan 8.290 nan 0.000 0.572 267 K N 0.005 120.095 120.400 -0.516 0.000 2.113 267 K HA -0.130 4.187 4.320 -0.004 0.000 0.208 267 K C 1.640 178.136 176.600 -0.174 0.000 1.047 267 K CA 1.470 57.604 56.287 -0.255 0.000 0.928 267 K CB -0.101 32.254 32.500 -0.241 0.000 0.716 267 K HN 0.461 nan 8.250 nan 0.000 0.446 268 K N -0.658 119.629 120.400 -0.187 0.000 2.410 268 K HA 0.101 4.419 4.320 -0.004 0.000 0.200 268 K C 0.496 177.039 176.600 -0.095 0.000 1.023 268 K CA 0.450 56.668 56.287 -0.115 0.000 1.149 268 K CB 0.718 33.161 32.500 -0.095 0.000 0.859 268 K HN 0.402 nan 8.250 nan 0.000 0.514 269 G N 2.347 111.076 108.800 -0.117 0.000 2.258 269 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.274 269 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.274 269 G C 0.461 175.331 174.900 -0.051 0.000 1.021 269 G CA 0.884 45.938 45.100 -0.078 0.000 0.798 269 G HN 0.523 nan 8.290 nan 0.000 0.507 270 E N -0.614 119.551 120.200 -0.057 0.000 2.244 270 E HA 0.424 4.772 4.350 -0.004 0.000 0.196 270 E C 1.437 178.051 176.600 0.024 0.000 0.939 270 E CA 0.562 56.953 56.400 -0.015 0.000 0.884 270 E CB 0.414 30.105 29.700 -0.015 0.000 0.850 270 E HN 0.675 nan 8.360 nan 0.000 0.481 271 A N 1.200 124.041 122.820 0.036 0.000 2.317 271 A HA 0.568 4.886 4.320 -0.004 0.000 0.327 271 A C -0.443 177.253 177.584 0.187 0.000 1.178 271 A CA -0.472 51.661 52.037 0.160 0.000 0.817 271 A CB 1.301 20.497 19.000 0.326 0.000 1.189 271 A HN -0.014 nan 8.150 nan 0.000 0.489 272 S N 0.439 116.247 115.700 0.180 0.000 2.482 272 S HA 0.647 5.114 4.470 -0.004 0.000 0.303 272 S C -0.780 173.893 174.600 0.121 0.000 1.091 272 S CA -0.503 57.781 58.200 0.140 0.000 1.057 272 S CB 1.600 64.848 63.200 0.081 0.000 1.031 272 S HN 0.648 nan 8.310 nan 0.000 0.485 273 V N 2.755 122.697 119.914 0.047 0.000 2.482 273 V HA 0.374 4.492 4.120 -0.004 0.000 0.295 273 V C 0.011 176.049 176.094 -0.093 0.000 1.026 273 V CA -0.714 61.521 62.300 -0.108 0.000 0.856 273 V CB 1.918 33.433 31.823 -0.513 0.000 1.001 273 V HN 0.887 nan 8.190 nan 0.000 0.424 274 T N 6.233 120.760 114.554 -0.045 0.000 2.884 274 T HA 0.387 4.735 4.350 -0.004 0.000 0.298 274 T C 0.132 174.800 174.700 -0.054 0.000 0.998 274 T CA -0.086 61.998 62.100 -0.026 0.000 1.124 274 T CB 0.352 69.225 68.868 0.010 0.000 0.931 274 T HN 0.290 nan 8.240 nan 0.000 0.531 275 I N 4.138 124.680 120.570 -0.046 0.000 2.337 275 I HA 0.134 4.301 4.170 -0.004 0.000 0.291 275 I C 1.141 177.254 176.117 -0.007 0.000 1.046 275 I CA -0.398 60.873 61.300 -0.048 0.000 1.324 275 I CB 0.984 38.960 38.000 -0.040 0.000 1.409 275 I HN 0.674 nan 8.210 nan 0.000 0.494 276 D N 5.099 125.504 120.400 0.008 0.000 2.162 276 D HA -0.012 4.626 4.640 -0.004 0.000 0.203 276 D C 0.568 176.898 176.300 0.051 0.000 0.967 276 D CA 1.340 55.365 54.000 0.043 0.000 0.840 276 D CB 0.646 41.490 40.800 0.074 0.000 0.972 276 D HN 0.386 nan 8.370 nan 0.000 0.482 277 K N -0.115 120.313 120.400 0.047 0.000 2.482 277 K HA 0.343 4.660 4.320 -0.004 0.000 0.257 277 K C -0.768 175.853 176.600 0.034 0.000 0.969 277 K CA -0.630 55.691 56.287 0.057 0.000 0.842 277 K CB 2.538 35.104 32.500 0.110 0.000 1.359 277 K HN -0.154 nan 8.250 nan 0.000 0.441 278 S N 0.926 116.645 115.700 0.032 0.000 2.525 278 S HA 0.172 4.640 4.470 -0.004 0.000 0.278 278 S C 1.223 175.812 174.600 -0.018 0.000 1.234 278 S CA -0.568 57.642 58.200 0.016 0.000 1.058 278 S CB 0.408 63.617 63.200 0.014 0.000 0.983 278 S HN 0.565 nan 8.310 nan 0.000 0.495 279 I N 3.729 124.249 120.570 -0.083 0.000 2.399 279 I HA -0.137 4.031 4.170 -0.004 0.000 0.254 279 I C 1.359 177.397 176.117 -0.132 0.000 1.146 279 I CA 1.783 62.944 61.300 -0.231 0.000 1.412 279 I CB -0.233 37.378 38.000 -0.648 0.000 1.076 279 I HN 0.703 nan 8.210 nan 0.000 0.432 280 D N 0.397 120.748 120.400 -0.081 0.000 2.317 280 D HA -0.138 4.499 4.640 -0.004 0.000 0.211 280 D C 1.572 177.878 176.300 0.010 0.000 0.966 280 D CA 1.165 55.143 54.000 -0.035 0.000 0.876 280 D CB -0.065 40.718 40.800 -0.028 0.000 0.927 280 D HN 0.724 nan 8.370 nan 0.000 0.519 281 E N 0.323 120.539 120.200 0.026 0.000 2.501 281 E HA 0.154 4.501 4.350 -0.004 0.000 0.200 281 E C 0.358 177.011 176.600 0.088 0.000 1.016 281 E CA -0.213 56.216 56.400 0.048 0.000 0.921 281 E CB 0.427 30.151 29.700 0.041 0.000 1.034 281 E HN 0.035 nan 8.360 nan 0.000 0.468 282 V N -2.715 117.282 119.914 0.138 0.000 3.102 282 V HA 0.721 4.839 4.120 -0.004 0.000 0.312 282 V C -0.526 175.778 176.094 0.349 0.000 1.135 282 V CA -0.608 61.845 62.300 0.255 0.000 1.022 282 V CB 1.767 33.842 31.823 0.421 0.000 1.056 282 V HN 0.067 nan 8.190 nan 0.000 0.436 283 T N 0.849 115.630 114.554 0.378 0.000 2.906 283 T HA 0.652 5.000 4.350 -0.004 0.000 0.295 283 T C -2.362 172.566 174.700 0.381 0.000 1.061 283 T CA -1.658 60.623 62.100 0.303 0.000 1.000 283 T CB 2.193 71.119 68.868 0.097 0.000 1.103 283 T HN 0.608 nan 8.240 nan 0.000 0.486 284 P HA 0.059 nan 4.420 nan 0.000 0.218 284 P C 1.334 178.650 177.300 0.027 0.000 1.149 284 P CA 1.064 64.153 63.100 -0.019 0.000 0.817 284 P CB -0.006 31.445 31.700 -0.416 0.000 0.785 285 A N 1.171 123.948 122.820 -0.072 0.000 1.948 285 A HA -0.260 4.057 4.320 -0.004 0.000 0.220 285 A C 2.103 179.621 177.584 -0.110 0.000 1.177 285 A CA 2.000 53.968 52.037 -0.115 0.000 0.636 285 A CB -1.291 17.651 19.000 -0.096 0.000 0.815 285 A HN 0.424 nan 8.150 nan 0.000 0.449 286 E N -1.646 118.456 120.200 -0.163 0.000 2.482 286 E HA 0.045 4.393 4.350 -0.004 0.000 0.196 286 E C -0.290 176.047 176.600 -0.438 0.000 1.047 286 E CA -0.088 56.105 56.400 -0.345 0.000 0.869 286 E CB -0.215 29.188 29.700 -0.494 0.000 0.836 286 E HN 0.565 nan 8.360 nan 0.000 0.520 287 F N 0.931 120.964 119.950 0.138 0.000 2.483 287 F HA 0.289 4.813 4.527 -0.004 0.000 0.329 287 F C 1.189 177.082 175.800 0.155 0.000 1.064 287 F CA -1.016 57.110 58.000 0.209 0.000 0.986 287 F CB 1.321 40.563 39.000 0.403 0.000 1.218 287 F HN -0.233 nan 8.300 nan 0.000 0.484 288 D N 0.498 121.101 120.400 0.338 0.000 2.355 288 D HA 0.302 4.940 4.640 -0.004 0.000 0.206 288 D C 0.260 176.702 176.300 0.238 0.000 1.010 288 D CA 0.659 54.762 54.000 0.171 0.000 0.875 288 D CB 0.763 41.600 40.800 0.061 0.000 0.966 288 D HN 0.452 nan 8.370 nan 0.000 0.512 289 A N 0.275 123.298 122.820 0.339 0.000 2.599 289 A HA 0.585 4.902 4.320 -0.004 0.000 0.290 289 A C -2.173 175.217 177.584 -0.322 0.000 1.101 289 A CA -0.592 51.493 52.037 0.080 0.000 0.674 289 A CB 1.527 20.396 19.000 -0.218 0.000 1.277 289 A HN 0.038 nan 8.150 nan 0.000 0.419 290 L N 0.414 121.180 121.223 -0.762 0.000 2.410 290 L HA 0.823 5.161 4.340 -0.004 0.000 0.270 290 L C -1.641 174.998 176.870 -0.385 0.000 0.983 290 L CA -0.564 53.818 54.840 -0.764 0.000 0.822 290 L CB 1.702 43.014 42.059 -1.244 0.000 1.285 290 L HN 0.826 nan 8.230 nan 0.000 0.409 291 L N 5.810 126.993 121.223 -0.067 0.000 2.307 291 L HA 0.646 4.984 4.340 -0.004 0.000 0.284 291 L C -1.508 175.443 176.870 0.134 0.000 1.023 291 L CA -0.130 54.846 54.840 0.227 0.000 0.810 291 L CB 1.382 43.695 42.059 0.422 0.000 1.231 291 L HN 0.627 nan 8.230 nan 0.000 0.423 292 L N 7.918 129.254 121.223 0.188 0.000 2.384 292 L HA 0.481 4.819 4.340 -0.004 0.000 0.261 292 L C -2.219 174.727 176.870 0.127 0.000 1.024 292 L CA -1.618 53.291 54.840 0.115 0.000 0.899 292 L CB 1.335 43.450 42.059 0.093 0.000 1.243 292 L HN 0.494 nan 8.230 nan 0.000 0.449 293 P HA 0.127 nan 4.420 nan 0.000 0.272 293 P C 0.128 177.474 177.300 0.077 0.000 1.230 293 P CA -0.007 63.154 63.100 0.103 0.000 0.788 293 P CB 1.678 33.471 31.700 0.154 0.000 0.949 294 G N -0.069 108.767 108.800 0.061 0.000 2.783 294 G HA2 0.520 4.478 3.960 -0.004 0.000 0.182 294 G HA3 0.520 4.478 3.960 -0.004 0.000 0.182 294 G C 0.433 175.341 174.900 0.015 0.000 1.516 294 G CA 0.031 45.169 45.100 0.063 0.000 1.079 294 G HN 0.828 nan 8.290 nan 0.000 0.573 295 G N -1.426 107.336 108.800 -0.063 0.000 2.512 295 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.240 295 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.240 295 G C 0.567 175.147 174.900 -0.533 0.000 1.246 295 G CA 0.486 45.398 45.100 -0.314 0.000 0.919 295 G HN 0.831 nan 8.290 nan 0.000 0.577 296 H N 0.397 119.262 119.070 -0.342 0.000 2.551 296 H HA 0.327 4.881 4.556 -0.003 0.000 0.271 296 H C 2.592 177.556 175.328 -0.607 0.000 0.984 296 H CA 1.207 56.922 56.048 -0.555 0.000 1.164 296 H CB 0.417 29.797 29.762 -0.637 0.000 1.437 296 H HN 0.439 nan 8.280 nan 0.000 0.550 297 S N 1.506 117.083 115.700 -0.205 0.000 2.359 297 S HA -0.073 4.395 4.470 -0.004 0.000 0.224 297 S C -0.584 173.946 174.600 -0.116 0.000 1.035 297 S CA 0.925 59.068 58.200 -0.094 0.000 1.018 297 S CB -0.544 62.678 63.200 0.036 0.000 0.876 297 S HN 0.253 nan 8.310 nan 0.000 0.448 298 P HA -0.051 nan 4.420 nan 0.000 0.218 298 P C 0.901 178.170 177.300 -0.052 0.000 1.149 298 P CA 1.423 64.494 63.100 -0.048 0.000 0.817 298 P CB -0.153 31.555 31.700 0.013 0.000 0.785 299 D N -1.533 118.792 120.400 -0.125 0.000 2.117 299 D HA -0.198 4.439 4.640 -0.004 0.000 0.197 299 D C 1.740 178.050 176.300 0.016 0.000 0.987 299 D CA 1.335 55.278 54.000 -0.096 0.000 0.829 299 D CB -0.597 40.079 40.800 -0.208 0.000 0.961 299 D HN 0.239 nan 8.370 nan 0.000 0.460 300 Y N -0.157 120.115 120.300 -0.046 0.000 2.200 300 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 300 Y C 2.359 178.198 175.900 -0.101 0.000 1.137 300 Y CA 0.190 58.249 58.100 -0.068 0.000 1.163 300 Y CB 0.004 38.416 38.460 -0.081 0.000 0.988 300 Y HN -0.003 nan 8.280 nan 0.000 0.518 301 L N 0.356 121.571 121.223 -0.015 0.000 2.109 301 L HA -0.172 4.166 4.340 -0.004 0.000 0.207 301 L C 2.383 179.269 176.870 0.027 0.000 1.086 301 L CA 1.192 55.913 54.840 -0.200 0.000 0.760 301 L CB -0.496 41.314 42.059 -0.416 0.000 0.910 301 L HN 0.248 nan 8.230 nan 0.000 0.437 302 R N 0.613 121.146 120.500 0.056 0.000 2.357 302 R HA -0.027 4.310 4.340 -0.004 0.000 0.202 302 R C 1.552 177.917 176.300 0.109 0.000 1.047 302 R CA 0.992 57.151 56.100 0.099 0.000 1.034 302 R CB -0.551 29.794 30.300 0.075 0.000 0.875 302 R HN 0.250 nan 8.270 nan 0.000 0.473 303 G N 0.146 109.012 108.800 0.111 0.000 3.141 303 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.218 303 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.218 303 G C -0.588 174.385 174.900 0.122 0.000 1.170 303 G CA -0.207 44.955 45.100 0.102 0.000 0.769 303 G HN 0.293 nan 8.290 nan 0.000 0.546 304 D N 0.010 120.520 120.400 0.182 0.000 2.549 304 D HA 0.166 4.803 4.640 -0.004 0.000 0.251 304 D C 0.584 177.000 176.300 0.195 0.000 1.153 304 D CA -0.638 53.490 54.000 0.213 0.000 0.861 304 D CB 0.925 41.941 40.800 0.361 0.000 1.207 304 D HN -0.219 nan 8.370 nan 0.000 0.543 305 N N 2.830 121.595 118.700 0.109 0.000 2.132 305 N HA -0.188 4.550 4.740 -0.004 0.000 0.191 305 N C 1.531 177.072 175.510 0.052 0.000 1.015 305 N CA 1.088 54.185 53.050 0.078 0.000 0.864 305 N CB 0.064 38.579 38.487 0.048 0.000 1.006 305 N HN 0.527 nan 8.380 nan 0.000 0.430 306 R N -0.503 119.980 120.500 -0.028 0.000 2.083 306 R HA -0.089 4.248 4.340 -0.004 0.000 0.237 306 R C 2.090 178.269 176.300 -0.201 0.000 1.137 306 R CA 1.339 57.333 56.100 -0.177 0.000 0.951 306 R CB -0.417 29.651 30.300 -0.386 0.000 0.851 306 R HN 0.269 nan 8.270 nan 0.000 0.434 307 F N -0.234 119.759 119.950 0.071 0.000 2.259 307 F HA -0.109 4.415 4.527 -0.006 0.000 0.298 307 F C 2.348 178.230 175.800 0.137 0.000 1.088 307 F CA 0.572 58.617 58.000 0.075 0.000 1.358 307 F CB -0.384 38.626 39.000 0.016 0.000 1.040 307 F HN -0.213 nan 8.300 nan 0.000 0.505 308 V N -0.461 119.610 119.914 0.261 0.000 2.307 308 V HA -0.274 3.843 4.120 -0.004 0.000 0.245 308 V C 2.296 178.490 176.094 0.167 0.000 1.045 308 V CA 2.427 64.842 62.300 0.191 0.000 1.024 308 V CB -1.009 30.899 31.823 0.141 0.000 0.651 308 V HN 0.348 nan 8.190 nan 0.000 0.449 309 T N -0.046 114.592 114.554 0.139 0.000 2.720 309 T HA -0.218 4.129 4.350 -0.004 0.000 0.268 309 T C 1.677 176.466 174.700 0.149 0.000 1.037 309 T CA 2.009 64.176 62.100 0.112 0.000 1.144 309 T CB -0.424 68.490 68.868 0.078 0.000 0.864 309 T HN 0.450 nan 8.240 nan 0.000 0.444 310 F N 1.796 121.776 119.950 0.051 0.000 2.126 310 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 310 F C 2.480 178.364 175.800 0.140 0.000 1.096 310 F CA 1.394 59.446 58.000 0.087 0.000 1.255 310 F CB -0.552 38.481 39.000 0.054 0.000 0.997 310 F HN 0.069 nan 8.300 nan 0.000 0.479 311 T N 0.439 115.194 114.554 0.336 0.000 2.737 311 T HA -0.184 4.164 4.350 -0.004 0.000 0.265 311 T C 2.077 176.862 174.700 0.141 0.000 1.038 311 T CA 1.424 63.664 62.100 0.233 0.000 1.144 311 T CB -0.330 68.660 68.868 0.204 0.000 0.866 311 T HN 0.241 nan 8.240 nan 0.000 0.434 312 R N 0.969 121.535 120.500 0.111 0.000 2.082 312 R HA -0.156 4.182 4.340 -0.004 0.000 0.234 312 R C 1.956 178.274 176.300 0.031 0.000 1.136 312 R CA 2.071 58.212 56.100 0.068 0.000 0.935 312 R CB -0.353 29.982 30.300 0.058 0.000 0.842 312 R HN 0.257 nan 8.270 nan 0.000 0.430 313 D N -0.239 120.160 120.400 -0.002 0.000 2.123 313 D HA -0.189 4.449 4.640 -0.004 0.000 0.196 313 D C 1.623 177.855 176.300 -0.113 0.000 0.992 313 D CA 1.124 55.082 54.000 -0.069 0.000 0.833 313 D CB -0.342 40.393 40.800 -0.108 0.000 0.954 313 D HN 0.206 nan 8.370 nan 0.000 0.455 314 F N 0.918 120.727 119.950 -0.235 0.000 2.102 314 F HA -0.208 4.316 4.527 -0.004 0.000 0.298 314 F C 2.342 178.065 175.800 -0.127 0.000 1.105 314 F CA 0.968 58.830 58.000 -0.230 0.000 1.239 314 F CB -0.110 38.730 39.000 -0.266 0.000 0.991 314 F HN -0.207 nan 8.300 nan 0.000 0.474 315 V N 0.505 120.509 119.914 0.149 0.000 2.343 315 V HA -0.331 3.787 4.120 -0.004 0.000 0.247 315 V C 1.980 178.073 176.094 -0.002 0.000 1.051 315 V CA 2.068 64.419 62.300 0.086 0.000 1.036 315 V CB -0.774 31.098 31.823 0.081 0.000 0.654 315 V HN 0.367 nan 8.190 nan 0.000 0.451 316 N N 0.656 119.341 118.700 -0.024 0.000 2.453 316 N HA -0.109 4.628 4.740 -0.004 0.000 0.183 316 N C 2.025 177.483 175.510 -0.087 0.000 1.041 316 N CA 1.549 54.572 53.050 -0.045 0.000 0.900 316 N CB -0.224 38.240 38.487 -0.037 0.000 0.961 316 N HN 0.673 nan 8.380 nan 0.000 0.443 317 S N -0.895 114.713 115.700 -0.154 0.000 2.522 317 S HA 0.112 4.579 4.470 -0.004 0.000 0.227 317 S C 1.581 176.077 174.600 -0.174 0.000 0.986 317 S CA 0.963 59.039 58.200 -0.207 0.000 0.929 317 S CB 0.028 63.007 63.200 -0.370 0.000 0.769 317 S HN 0.403 nan 8.310 nan 0.000 0.529 318 G N 0.937 109.660 108.800 -0.129 0.000 2.225 318 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.254 318 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.254 318 G C 0.049 174.897 174.900 -0.088 0.000 0.988 318 G CA 0.216 45.265 45.100 -0.086 0.000 0.625 318 G HN 0.617 nan 8.290 nan 0.000 0.527 319 K N 1.325 121.628 120.400 -0.162 0.000 2.319 319 K HA 0.382 4.699 4.320 -0.004 0.000 0.265 319 K C -2.367 174.252 176.600 0.031 0.000 1.000 319 K CA -1.402 54.818 56.287 -0.112 0.000 0.943 319 K CB 0.400 32.710 32.500 -0.316 0.000 0.950 319 K HN 0.063 nan 8.250 nan 0.000 0.485 320 P HA -0.015 nan 4.420 nan 0.000 0.265 320 P C -1.093 175.973 177.300 -0.390 0.000 1.193 320 P CA 0.020 63.038 63.100 -0.137 0.000 0.765 320 P CB 0.588 32.221 31.700 -0.111 0.000 0.823 321 V N 4.886 124.555 119.914 -0.410 0.000 2.577 321 V HA 0.428 4.546 4.120 -0.004 0.000 0.303 321 V C -0.535 175.366 176.094 -0.322 0.000 1.042 321 V CA -0.386 61.640 62.300 -0.456 0.000 0.872 321 V CB 1.277 33.034 31.823 -0.110 0.000 0.998 321 V HN 0.346 nan 8.190 nan 0.000 0.423 322 F N 3.258 123.250 119.950 0.069 0.000 2.375 322 F HA 0.806 5.330 4.527 -0.004 0.000 0.361 322 F C 0.443 176.479 175.800 0.393 0.000 1.117 322 F CA -0.758 57.339 58.000 0.161 0.000 1.037 322 F CB 1.596 40.606 39.000 0.016 0.000 1.192 322 F HN 0.538 nan 8.300 nan 0.000 0.452 323 A N 5.275 128.430 122.820 0.558 0.000 2.330 323 A HA 0.809 5.126 4.320 -0.004 0.000 0.313 323 A C -1.204 176.515 177.584 0.226 0.000 1.124 323 A CA -0.674 51.565 52.037 0.338 0.000 0.774 323 A CB 1.240 20.359 19.000 0.199 0.000 1.198 323 A HN 0.875 nan 8.150 nan 0.000 0.465 324 I N 2.178 122.726 120.570 -0.037 0.000 2.689 324 I HA 0.516 4.684 4.170 -0.004 0.000 0.299 324 I C 0.774 176.807 176.117 -0.140 0.000 1.059 324 I CA -0.167 60.961 61.300 -0.286 0.000 1.055 324 I CB 1.603 39.059 38.000 -0.906 0.000 1.243 324 I HN 1.206 nan 8.210 nan 0.000 0.425 325 C N 4.321 123.544 119.300 -0.128 0.000 5.145 325 C HA -0.336 4.121 4.460 -0.004 0.000 0.287 325 C C 1.925 176.845 174.990 -0.117 0.000 2.128 325 C CA 1.506 60.459 59.018 -0.108 0.000 1.936 325 C CB -1.841 25.861 27.740 -0.064 0.000 3.230 325 C HN 0.907 nan 8.230 nan 0.000 0.589 326 H N 0.947 119.989 119.070 -0.046 0.000 2.551 326 H HA 0.104 4.659 4.556 -0.003 0.000 0.266 326 H C 2.035 177.359 175.328 -0.007 0.000 0.964 326 H CA 1.270 57.301 56.048 -0.029 0.000 1.180 326 H CB -0.682 29.046 29.762 -0.057 0.000 1.408 326 H HN 0.837 nan 8.280 nan 0.000 0.563 327 G N 2.519 111.376 108.800 0.094 0.000 2.547 327 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.221 327 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.221 327 G C -0.704 174.249 174.900 0.088 0.000 1.140 327 G CA 0.389 45.538 45.100 0.082 0.000 0.760 327 G HN 0.364 nan 8.290 nan 0.000 0.583 328 P HA -0.067 nan 4.420 nan 0.000 0.226 328 P C 1.739 179.090 177.300 0.084 0.000 1.146 328 P CA 0.935 64.090 63.100 0.090 0.000 0.773 328 P CB -0.038 31.716 31.700 0.090 0.000 0.772 329 Q N -0.890 118.961 119.800 0.086 0.000 2.170 329 Q HA -0.126 4.211 4.340 -0.004 0.000 0.203 329 Q C 1.942 177.990 176.000 0.080 0.000 0.976 329 Q CA 1.077 56.930 55.803 0.083 0.000 0.858 329 Q CB -0.581 28.215 28.738 0.097 0.000 0.907 329 Q HN 0.346 nan 8.270 nan 0.000 0.433 330 L N 0.118 121.391 121.223 0.083 0.000 2.217 330 L HA -0.143 4.195 4.340 -0.004 0.000 0.211 330 L C 2.073 179.001 176.870 0.097 0.000 1.107 330 L CA 0.583 55.479 54.840 0.093 0.000 0.783 330 L CB -0.126 41.992 42.059 0.097 0.000 0.919 330 L HN 0.256 nan 8.230 nan 0.000 0.442 331 L N -0.759 120.519 121.223 0.091 0.000 2.109 331 L HA -0.173 4.164 4.340 -0.004 0.000 0.207 331 L C 2.394 179.311 176.870 0.080 0.000 1.086 331 L CA 1.071 55.964 54.840 0.088 0.000 0.760 331 L CB -0.302 41.811 42.059 0.090 0.000 0.910 331 L HN 0.204 nan 8.230 nan 0.000 0.437 332 I N -0.663 119.953 120.570 0.076 0.000 2.179 332 I HA -0.275 3.893 4.170 -0.004 0.000 0.242 332 I C 2.627 178.783 176.117 0.064 0.000 1.088 332 I CA 1.224 62.563 61.300 0.066 0.000 1.357 332 I CB -0.278 37.758 38.000 0.060 0.000 1.051 332 I HN 0.156 nan 8.210 nan 0.000 0.409 333 S N 0.746 116.489 115.700 0.071 0.000 2.382 333 S HA -0.152 4.316 4.470 -0.004 0.000 0.228 333 S C 2.144 176.789 174.600 0.075 0.000 1.027 333 S CA 1.353 59.596 58.200 0.073 0.000 0.991 333 S CB -0.316 62.934 63.200 0.084 0.000 0.823 333 S HN 0.552 nan 8.310 nan 0.000 0.469 334 A N 0.723 123.593 122.820 0.082 0.000 2.119 334 A HA 0.048 4.366 4.320 -0.004 0.000 0.217 334 A C 0.873 178.494 177.584 0.063 0.000 1.153 334 A CA 0.995 53.080 52.037 0.079 0.000 0.692 334 A CB -0.391 18.663 19.000 0.090 0.000 0.799 334 A HN 0.404 nan 8.150 nan 0.000 0.458 335 D N -1.828 118.608 120.400 0.060 0.000 2.705 335 D HA -0.133 4.505 4.640 -0.004 0.000 0.240 335 D C 0.312 176.641 176.300 0.048 0.000 1.137 335 D CA 1.091 55.121 54.000 0.050 0.000 0.677 335 D CB -1.480 39.346 40.800 0.043 0.000 1.049 335 D HN 0.906 nan 8.370 nan 0.000 0.427 336 V N -0.698 119.248 119.914 0.054 0.000 2.991 336 V HA 0.358 4.476 4.120 -0.004 0.000 0.355 336 V C 1.315 177.441 176.094 0.054 0.000 1.384 336 V CA 0.291 62.620 62.300 0.049 0.000 1.171 336 V CB -0.306 31.547 31.823 0.051 0.000 1.190 336 V HN 0.447 nan 8.190 nan 0.000 0.540 337 I N -2.970 117.635 120.570 0.058 0.000 4.147 337 I HA 0.498 4.666 4.170 -0.004 0.000 0.329 337 I C 0.926 177.081 176.117 0.064 0.000 1.424 337 I CA -0.555 60.785 61.300 0.067 0.000 1.127 337 I CB 0.221 38.269 38.000 0.080 0.000 1.128 337 I HN 0.143 nan 8.210 nan 0.000 0.417 338 R N 2.434 122.966 120.500 0.053 0.000 2.421 338 R HA 0.314 4.652 4.340 -0.004 0.000 0.305 338 R C 1.201 177.531 176.300 0.050 0.000 1.039 338 R CA 1.414 57.544 56.100 0.049 0.000 1.003 338 R CB 0.198 30.521 30.300 0.039 0.000 0.959 338 R HN 0.607 nan 8.270 nan 0.000 0.427 339 G N 3.585 112.419 108.800 0.057 0.000 2.176 339 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.253 339 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.253 339 G C -0.133 174.809 174.900 0.070 0.000 0.979 339 G CA -0.154 44.981 45.100 0.059 0.000 0.641 339 G HN 0.525 nan 8.290 nan 0.000 0.530 340 R N 0.472 121.019 120.500 0.079 0.000 2.536 340 R HA 0.546 4.884 4.340 -0.004 0.000 0.279 340 R C 0.265 176.637 176.300 0.121 0.000 1.001 340 R CA -0.503 55.648 56.100 0.084 0.000 1.027 340 R CB 0.869 31.214 30.300 0.075 0.000 1.096 340 R HN 0.337 nan 8.270 nan 0.000 0.502 341 K N 2.565 123.038 120.400 0.120 0.000 2.172 341 K HA 0.517 4.835 4.320 -0.004 0.000 0.276 341 K C -0.294 176.385 176.600 0.131 0.000 1.013 341 K CA -0.610 55.783 56.287 0.177 0.000 0.913 341 K CB 0.774 33.318 32.500 0.074 0.000 1.055 341 K HN 0.328 nan 8.250 nan 0.000 0.461 342 L N -1.881 119.450 121.223 0.179 0.000 3.119 342 L HA 0.554 4.892 4.340 -0.004 0.000 0.283 342 L C -0.699 176.220 176.870 0.082 0.000 1.028 342 L CA -0.819 54.094 54.840 0.122 0.000 0.975 342 L CB 1.261 43.403 42.059 0.138 0.000 1.543 342 L HN 0.563 nan 8.230 nan 0.000 0.390 343 T N -1.275 113.319 114.554 0.066 0.000 2.864 343 T HA 1.031 5.379 4.350 -0.004 0.000 0.289 343 T C -1.255 173.570 174.700 0.210 0.000 1.082 343 T CA 0.227 62.342 62.100 0.026 0.000 1.009 343 T CB 1.677 70.477 68.868 -0.113 0.000 1.234 343 T HN 1.930 nan 8.240 nan 0.000 0.526 344 A N 0.497 123.508 122.820 0.319 0.000 2.515 344 A HA 0.657 4.975 4.320 -0.004 0.000 0.292 344 A C -0.786 176.857 177.584 0.098 0.000 1.065 344 A CA -0.392 51.740 52.037 0.158 0.000 0.641 344 A CB 0.548 19.622 19.000 0.123 0.000 1.306 344 A HN 1.048 nan 8.150 nan 0.000 0.441 345 V N 1.796 121.670 119.914 -0.067 0.000 2.740 345 V HA 0.117 4.234 4.120 -0.004 0.000 0.303 345 V C 1.735 177.757 176.094 -0.120 0.000 1.054 345 V CA 1.185 63.406 62.300 -0.131 0.000 1.106 345 V CB 0.971 32.605 31.823 -0.315 0.000 0.957 345 V HN 1.015 nan 8.190 nan 0.000 0.486 346 K N 6.362 126.719 120.400 -0.072 0.000 2.049 346 K HA -0.170 4.148 4.320 -0.004 0.000 0.219 346 K C -0.530 176.004 176.600 -0.110 0.000 1.056 346 K CA 2.506 58.748 56.287 -0.075 0.000 0.946 346 K CB -1.006 31.469 32.500 -0.041 0.000 0.723 346 K HN 0.810 nan 8.250 nan 0.000 0.453 347 P HA -0.164 nan 4.420 nan 0.000 0.218 347 P C 1.249 178.506 177.300 -0.073 0.000 1.146 347 P CA 1.539 64.603 63.100 -0.060 0.000 0.813 347 P CB -0.355 31.347 31.700 0.004 0.000 0.778 348 I N -5.414 115.085 120.570 -0.118 0.000 3.976 348 I HA 0.163 4.331 4.170 -0.004 0.000 0.337 348 I C 1.943 177.983 176.117 -0.130 0.000 1.359 348 I CA -0.255 60.990 61.300 -0.090 0.000 1.098 348 I CB -0.510 37.450 38.000 -0.066 0.000 1.027 348 I HN -0.280 nan 8.210 nan 0.000 0.394 349 I N 1.186 121.622 120.570 -0.223 0.000 2.151 349 I HA -0.290 3.877 4.170 -0.004 0.000 0.243 349 I C 2.531 178.464 176.117 -0.307 0.000 1.080 349 I CA 1.698 62.741 61.300 -0.428 0.000 1.339 349 I CB -0.243 37.342 38.000 -0.693 0.000 1.039 349 I HN 0.381 nan 8.210 nan 0.000 0.409 350 I N 1.139 121.585 120.570 -0.206 0.000 2.286 350 I HA -0.302 3.865 4.170 -0.004 0.000 0.248 350 I C 1.916 177.984 176.117 -0.081 0.000 1.115 350 I CA 1.886 63.106 61.300 -0.133 0.000 1.392 350 I CB -0.521 37.423 38.000 -0.093 0.000 1.065 350 I HN 0.177 nan 8.210 nan 0.000 0.418 351 D N -0.208 120.154 120.400 -0.062 0.000 2.149 351 D HA -0.106 4.532 4.640 -0.004 0.000 0.201 351 D C 2.417 178.712 176.300 -0.008 0.000 0.972 351 D CA 1.275 55.262 54.000 -0.022 0.000 0.835 351 D CB -0.291 40.507 40.800 -0.004 0.000 0.966 351 D HN 0.288 nan 8.370 nan 0.000 0.476 352 V N 1.243 121.148 119.914 -0.015 0.000 2.358 352 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 352 V C 2.332 178.445 176.094 0.032 0.000 1.047 352 V CA 1.505 63.824 62.300 0.031 0.000 1.035 352 V CB -0.255 31.613 31.823 0.074 0.000 0.658 352 V HN 0.158 nan 8.190 nan 0.000 0.452 353 K N 0.074 120.466 120.400 -0.013 0.000 2.057 353 K HA -0.156 4.161 4.320 -0.004 0.000 0.206 353 K C 1.923 178.524 176.600 0.002 0.000 1.050 353 K CA 1.791 58.075 56.287 -0.005 0.000 0.935 353 K CB -0.341 32.127 32.500 -0.054 0.000 0.715 353 K HN 0.541 nan 8.250 nan 0.000 0.439 354 N N 0.535 119.231 118.700 -0.008 0.000 2.289 354 N HA -0.134 4.604 4.740 -0.004 0.000 0.184 354 N C 1.477 176.995 175.510 0.014 0.000 1.016 354 N CA 0.581 53.631 53.050 0.000 0.000 0.872 354 N CB -0.010 38.475 38.487 -0.004 0.000 0.973 354 N HN 0.176 nan 8.380 nan 0.000 0.433 355 A N 0.224 123.057 122.820 0.023 0.000 2.235 355 A HA 0.268 4.586 4.320 -0.004 0.000 0.208 355 A C 1.599 179.206 177.584 0.038 0.000 1.172 355 A CA 0.886 52.943 52.037 0.033 0.000 0.786 355 A CB -0.311 18.715 19.000 0.043 0.000 0.804 355 A HN 0.364 nan 8.150 nan 0.000 0.479 356 G N -2.305 106.517 108.800 0.036 0.000 2.175 356 G HA2 0.097 4.055 3.960 -0.004 0.000 0.244 356 G HA3 0.097 4.055 3.960 -0.004 0.000 0.244 356 G C 0.436 175.369 174.900 0.055 0.000 0.982 356 G CA 0.255 45.379 45.100 0.040 0.000 0.641 356 G HN 1.554 nan 8.290 nan 0.000 0.527 357 A N -0.065 122.797 122.820 0.070 0.000 2.351 357 A HA 0.651 4.969 4.320 -0.004 0.000 0.257 357 A C 0.322 177.973 177.584 0.111 0.000 1.087 357 A CA 0.083 52.180 52.037 0.100 0.000 0.798 357 A CB 0.371 19.445 19.000 0.125 0.000 1.033 357 A HN 0.431 nan 8.150 nan 0.000 0.488 358 E N 0.886 121.166 120.200 0.133 0.000 2.014 358 E HA 0.277 4.625 4.350 -0.004 0.000 0.275 358 E C -1.162 175.513 176.600 0.125 0.000 0.997 358 E CA -0.081 56.382 56.400 0.105 0.000 0.804 358 E CB 0.665 30.463 29.700 0.162 0.000 1.090 358 E HN 0.501 nan 8.360 nan 0.000 0.401 359 F N 3.434 123.320 119.950 -0.107 0.000 2.429 359 F HA 0.276 4.801 4.527 -0.004 0.000 0.348 359 F C -0.947 174.675 175.800 -0.297 0.000 1.109 359 F CA -0.100 57.852 58.000 -0.080 0.000 1.232 359 F CB 0.384 39.345 39.000 -0.066 0.000 1.157 359 F HN 0.306 nan 8.300 nan 0.000 0.564 360 Y N 3.146 122.828 120.300 -1.029 0.000 2.457 360 Y HA 0.211 4.759 4.550 -0.004 0.000 0.343 360 Y C -0.835 174.420 175.900 -1.074 0.000 0.994 360 Y CA -1.362 56.301 58.100 -0.727 0.000 1.031 360 Y CB 1.463 39.720 38.460 -0.338 0.000 1.246 360 Y HN 0.463 nan 8.280 nan 0.000 0.449 361 D N 3.204 123.341 120.400 -0.437 0.000 2.524 361 D HA 0.275 4.913 4.640 -0.004 0.000 0.222 361 D C -0.922 175.337 176.300 -0.068 0.000 1.142 361 D CA 0.063 53.946 54.000 -0.195 0.000 0.973 361 D CB 0.107 40.957 40.800 0.083 0.000 1.025 361 D HN 0.563 nan 8.370 nan 0.000 0.519 362 Q N 0.881 120.631 119.800 -0.082 0.000 2.456 362 Q HA 0.237 4.574 4.340 -0.004 0.000 0.283 362 Q C 0.847 176.837 176.000 -0.016 0.000 1.084 362 Q CA -0.858 54.926 55.803 -0.033 0.000 0.801 362 Q CB 1.784 30.497 28.738 -0.042 0.000 1.434 362 Q HN 0.367 nan 8.270 nan 0.000 0.419 363 E N -0.290 119.911 120.200 0.002 0.000 2.204 363 E HA -0.037 4.311 4.350 -0.004 0.000 0.195 363 E C 0.329 176.954 176.600 0.042 0.000 0.990 363 E CA 0.744 57.155 56.400 0.019 0.000 0.821 363 E CB 0.402 30.113 29.700 0.019 0.000 0.750 363 E HN 0.125 nan 8.360 nan 0.000 0.477 364 V N 0.521 120.455 119.914 0.032 0.000 2.924 364 V HA 0.348 4.466 4.120 -0.004 0.000 0.300 364 V C -1.716 174.386 176.094 0.012 0.000 1.227 364 V CA -0.902 61.435 62.300 0.063 0.000 0.954 364 V CB 2.419 34.290 31.823 0.080 0.000 1.055 364 V HN 0.035 nan 8.190 nan 0.000 0.429 365 V N 6.345 126.276 119.914 0.027 0.000 2.531 365 V HA 0.609 4.727 4.120 -0.004 0.000 0.301 365 V C -0.614 175.485 176.094 0.008 0.000 1.034 365 V CA -0.604 61.679 62.300 -0.027 0.000 0.865 365 V CB 2.043 33.839 31.823 -0.044 0.000 0.995 365 V HN 0.675 nan 8.190 nan 0.000 0.424 366 V N 3.402 123.301 119.914 -0.025 0.000 2.350 366 V HA 0.374 4.492 4.120 -0.004 0.000 0.285 366 V C -0.514 175.572 176.094 -0.014 0.000 1.014 366 V CA -0.497 61.804 62.300 0.003 0.000 0.831 366 V CB 1.616 33.437 31.823 -0.003 0.000 1.000 366 V HN 0.980 nan 8.190 nan 0.000 0.433 367 D N 4.316 124.722 120.400 0.011 0.000 2.317 367 D HA 0.395 5.033 4.640 -0.004 0.000 0.234 367 D C 0.350 176.658 176.300 0.013 0.000 1.112 367 D CA -0.365 53.639 54.000 0.007 0.000 0.840 367 D CB 0.470 41.287 40.800 0.029 0.000 1.078 367 D HN 0.549 nan 8.370 nan 0.000 0.486 368 K N 3.432 123.833 120.400 0.002 0.000 3.077 368 K HA -0.222 4.096 4.320 -0.004 0.000 0.264 368 K C -0.642 175.963 176.600 0.008 0.000 1.008 368 K CA 0.674 56.963 56.287 0.004 0.000 0.740 368 K CB -1.058 31.447 32.500 0.008 0.000 1.273 368 K HN 0.715 nan 8.250 nan 0.000 0.477 369 D N -0.374 120.032 120.400 0.009 0.000 2.701 369 D HA -0.249 4.388 4.640 -0.004 0.000 0.235 369 D C 0.838 177.156 176.300 0.030 0.000 1.155 369 D CA 1.909 55.919 54.000 0.018 0.000 0.649 369 D CB -0.432 40.374 40.800 0.009 0.000 1.050 369 D HN 0.823 nan 8.370 nan 0.000 0.425 370 Q N -0.921 118.901 119.800 0.037 0.000 2.419 370 Q HA 0.063 4.401 4.340 -0.004 0.000 0.187 370 Q C 0.014 176.045 176.000 0.052 0.000 0.686 370 Q CA -0.453 55.371 55.803 0.036 0.000 0.897 370 Q CB 0.272 29.021 28.738 0.019 0.000 1.263 370 Q HN 0.158 nan 8.270 nan 0.000 0.457 371 L N 3.147 124.406 121.223 0.060 0.000 2.283 371 L HA 0.406 4.744 4.340 -0.004 0.000 0.287 371 L C -1.288 175.657 176.870 0.124 0.000 1.073 371 L CA -0.139 54.752 54.840 0.086 0.000 0.822 371 L CB 1.320 43.426 42.059 0.079 0.000 1.186 371 L HN 0.030 nan 8.230 nan 0.000 0.436 372 V N 4.391 124.424 119.914 0.198 0.000 2.370 372 V HA 0.642 4.760 4.120 -0.004 0.000 0.283 372 V C 0.176 176.467 176.094 0.329 0.000 1.023 372 V CA -0.315 62.112 62.300 0.212 0.000 0.857 372 V CB 1.506 33.431 31.823 0.170 0.000 0.985 372 V HN 0.883 nan 8.190 nan 0.000 0.443 373 T N 1.273 116.001 114.554 0.290 0.000 2.900 373 T HA 0.809 5.157 4.350 -0.004 0.000 0.295 373 T C -0.480 174.382 174.700 0.270 0.000 1.044 373 T CA -0.692 61.598 62.100 0.317 0.000 0.995 373 T CB 2.066 71.048 68.868 0.190 0.000 1.072 373 T HN 0.470 nan 8.240 nan 0.000 0.473 374 S N -0.151 115.654 115.700 0.175 0.000 2.661 374 S HA 0.503 4.971 4.470 -0.004 0.000 0.285 374 S C 0.745 175.330 174.600 -0.024 0.000 1.138 374 S CA -1.112 57.125 58.200 0.061 0.000 0.855 374 S CB 2.384 65.594 63.200 0.016 0.000 1.136 374 S HN 0.798 nan 8.310 nan 0.000 0.484 375 R N 0.570 121.059 120.500 -0.019 0.000 2.075 375 R HA 0.198 4.535 4.340 -0.004 0.000 0.220 375 R C 0.814 177.076 176.300 -0.063 0.000 1.118 375 R CA 0.978 57.068 56.100 -0.018 0.000 0.986 375 R CB -0.134 30.179 30.300 0.023 0.000 0.884 375 R HN 0.768 nan 8.270 nan 0.000 0.439 376 T N -3.561 110.952 114.554 -0.069 0.000 2.778 376 T HA 0.299 4.647 4.350 -0.004 0.000 0.293 376 T C -2.460 172.186 174.700 -0.090 0.000 1.144 376 T CA -1.914 60.142 62.100 -0.074 0.000 1.010 376 T CB 2.075 70.918 68.868 -0.043 0.000 1.325 376 T HN -0.296 nan 8.240 nan 0.000 0.515 377 P HA -0.004 nan 4.420 nan 0.000 0.219 377 P C 0.856 178.127 177.300 -0.048 0.000 1.146 377 P CA 0.899 63.957 63.100 -0.071 0.000 0.808 377 P CB -0.033 31.637 31.700 -0.050 0.000 0.779 378 D N -0.816 119.563 120.400 -0.035 0.000 2.310 378 D HA -0.099 4.538 4.640 -0.004 0.000 0.212 378 D C 0.781 177.075 176.300 -0.011 0.000 0.965 378 D CA 0.957 54.945 54.000 -0.020 0.000 0.879 378 D CB -0.238 40.553 40.800 -0.014 0.000 0.921 378 D HN 0.257 nan 8.370 nan 0.000 0.510 379 D N 0.184 120.573 120.400 -0.018 0.000 2.339 379 D HA 0.051 4.688 4.640 -0.004 0.000 0.217 379 D C 2.280 178.606 176.300 0.043 0.000 1.050 379 D CA -0.115 53.890 54.000 0.009 0.000 0.856 379 D CB 0.319 41.122 40.800 0.004 0.000 0.922 379 D HN 0.231 nan 8.370 nan 0.000 0.518 380 L N 1.026 122.257 121.223 0.014 0.000 2.021 380 L HA -0.185 4.152 4.340 -0.004 0.000 0.215 380 L C -0.427 176.499 176.870 0.093 0.000 1.074 380 L CA 1.721 56.597 54.840 0.062 0.000 0.760 380 L CB -1.465 40.594 42.059 0.001 0.000 0.889 380 L HN 0.047 nan 8.230 nan 0.000 0.433 381 P HA -0.222 nan 4.420 nan 0.000 0.215 381 P C 1.416 178.737 177.300 0.035 0.000 1.157 381 P CA 2.017 65.132 63.100 0.025 0.000 0.874 381 P CB -0.021 31.685 31.700 0.011 0.000 0.790 382 A N -1.660 121.192 122.820 0.054 0.000 1.898 382 A HA -0.175 4.142 4.320 -0.004 0.000 0.216 382 A C 2.103 179.732 177.584 0.075 0.000 1.181 382 A CA 1.150 53.217 52.037 0.049 0.000 0.620 382 A CB -1.775 17.255 19.000 0.050 0.000 0.819 382 A HN 0.113 nan 8.150 nan 0.000 0.442 383 F N 1.797 121.725 119.950 -0.037 0.000 2.069 383 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 383 F C 2.093 177.844 175.800 -0.081 0.000 1.113 383 F CA 2.207 60.182 58.000 -0.041 0.000 1.214 383 F CB -0.322 38.659 39.000 -0.032 0.000 0.978 383 F HN 0.220 nan 8.300 nan 0.000 0.474 384 N N 0.488 119.179 118.700 -0.016 0.000 2.120 384 N HA -0.211 4.526 4.740 -0.004 0.000 0.188 384 N C 2.100 177.527 175.510 -0.139 0.000 1.024 384 N CA 1.366 54.328 53.050 -0.146 0.000 0.852 384 N CB -0.672 37.767 38.487 -0.079 0.000 1.003 384 N HN 0.376 nan 8.380 nan 0.000 0.424 385 R N 1.261 121.712 120.500 -0.081 0.000 2.094 385 R HA -0.134 4.204 4.340 -0.004 0.000 0.239 385 R C 1.469 177.709 176.300 -0.101 0.000 1.137 385 R CA 1.394 57.455 56.100 -0.065 0.000 0.943 385 R CB 0.060 30.339 30.300 -0.035 0.000 0.850 385 R HN 0.120 nan 8.270 nan 0.000 0.433 386 E N 0.278 120.397 120.200 -0.134 0.000 2.106 386 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 386 E C 1.904 178.362 176.600 -0.236 0.000 0.984 386 E CA 1.217 57.533 56.400 -0.141 0.000 0.806 386 E CB -0.347 29.288 29.700 -0.107 0.000 0.750 386 E HN 0.489 nan 8.360 nan 0.000 0.458 387 A N 1.411 123.938 122.820 -0.488 0.000 1.877 387 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 387 A C 2.425 179.708 177.584 -0.501 0.000 1.186 387 A CA 1.257 52.730 52.037 -0.940 0.000 0.620 387 A CB -0.844 17.262 19.000 -1.490 0.000 0.822 387 A HN 0.191 nan 8.150 nan 0.000 0.443 388 L N -0.945 120.141 121.223 -0.230 0.000 2.042 388 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 388 L C 2.809 179.653 176.870 -0.043 0.000 1.076 388 L CA 1.897 56.702 54.840 -0.058 0.000 0.749 388 L CB -0.500 41.578 42.059 0.031 0.000 0.893 388 L HN 0.531 nan 8.230 nan 0.000 0.432 389 R N 0.729 121.194 120.500 -0.058 0.000 2.096 389 R HA -0.196 4.141 4.340 -0.004 0.000 0.240 389 R C 2.247 178.540 176.300 -0.011 0.000 1.139 389 R CA 1.638 57.721 56.100 -0.027 0.000 0.952 389 R CB -0.293 29.988 30.300 -0.032 0.000 0.854 389 R HN 0.327 nan 8.270 nan 0.000 0.436 390 L N 0.639 121.857 121.223 -0.009 0.000 2.217 390 L HA -0.106 4.232 4.340 -0.004 0.000 0.211 390 L C 2.302 179.191 176.870 0.032 0.000 1.107 390 L CA 0.675 55.540 54.840 0.041 0.000 0.783 390 L CB -0.240 41.898 42.059 0.132 0.000 0.919 390 L HN 0.313 nan 8.230 nan 0.000 0.442 391 L N -0.563 120.652 121.223 -0.012 0.000 2.240 391 L HA 0.030 4.368 4.340 -0.004 0.000 0.211 391 L C 1.622 178.487 176.870 -0.008 0.000 1.106 391 L CA 0.214 55.001 54.840 -0.088 0.000 0.793 391 L CB -0.648 41.225 42.059 -0.311 0.000 0.927 391 L HN 0.229 nan 8.230 nan 0.000 0.446 392 G N -0.806 108.016 108.800 0.038 0.000 2.525 392 G HA2 0.626 4.584 3.960 -0.004 0.000 0.287 392 G HA3 0.626 4.584 3.960 -0.004 0.000 0.287 392 G C -0.659 174.260 174.900 0.032 0.000 1.350 392 G CA 0.437 45.572 45.100 0.059 0.000 1.039 392 G HN 0.328 nan 8.290 nan 0.000 0.513 393 A N 0.000 122.837 122.820 0.028 0.000 2.254 393 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 393 A CA 0.000 nan 52.037 nan 0.000 0.836 393 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486