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 3n0i_1_C DATA FIRST_RESID 183 DATA SEQUENCE TRTLWTTPDT SPNCTIAQDK DSKLTLVLTK CGSQILANVS LIVVAGKYHI DATA SEQUENCE INNKTNPKIK SFTIKLLFNK NGVLLDNSNL GKAYWNFRSG NSNVSTAYEK DATA SEQUENCE AIGFMPNLVA YPKPSNSKKY ARDIVYGTIY LGGKPDQPAV IKTTFNQETG DATA SEQUENCE CEYSITFNFS WSKTYENVEF ETTSFTFSYI AQE 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.667 174.700 -0.055 0.000 1.109 183 T CA 0.000 61.774 62.100 -0.543 0.000 1.349 183 T CB 0.000 68.445 68.868 -0.705 0.000 0.612 184 R N 0.696 121.224 120.500 0.047 0.000 2.300 184 R HA 0.660 4.989 4.340 -0.018 0.000 0.199 184 R C 0.788 177.268 176.300 0.300 0.000 0.920 184 R CA 0.822 57.028 56.100 0.175 0.000 1.046 184 R CB -0.373 29.933 30.300 0.011 0.000 0.984 184 R HN 0.448 nan 8.270 nan 0.000 0.493 185 T N 0.590 115.237 114.554 0.155 0.000 2.928 185 T HA 0.577 4.917 4.350 -0.018 0.000 0.296 185 T C -1.000 173.507 174.700 -0.321 0.000 1.000 185 T CA -0.374 61.708 62.100 -0.031 0.000 0.989 185 T CB 1.304 70.030 68.868 -0.236 0.000 1.005 185 T HN 0.231 nan 8.240 nan 0.000 0.442 186 L N 4.809 125.686 121.223 -0.576 0.000 2.309 186 L HA 0.799 5.128 4.340 -0.018 0.000 0.282 186 L C -0.618 175.925 176.870 -0.545 0.000 1.036 186 L CA -0.681 53.565 54.840 -0.990 0.000 0.806 186 L CB 1.032 42.240 42.059 -1.417 0.000 1.220 186 L HN 0.707 nan 8.230 nan 0.000 0.429 187 W N 1.606 122.447 121.300 -0.765 0.000 2.923 187 W HA 0.355 5.005 4.660 -0.017 0.000 0.373 187 W C -0.138 176.358 176.519 -0.037 0.000 1.205 187 W CA -0.905 56.286 57.345 -0.257 0.000 1.180 187 W CB 0.536 29.958 29.460 -0.064 0.000 1.477 187 W HN 0.402 nan 8.180 nan 0.000 0.581 188 T N -1.345 113.332 114.554 0.205 0.000 3.206 188 T HA 0.280 4.619 4.350 -0.018 0.000 0.253 188 T C 0.696 175.212 174.700 -0.306 0.000 1.042 188 T CA 0.656 62.811 62.100 0.093 0.000 0.931 188 T CB -1.422 67.550 68.868 0.174 0.000 1.029 188 T HN 1.539 nan 8.240 nan 0.000 0.564 189 T N 0.705 114.645 114.554 -1.025 0.000 0.542 189 T HA -0.106 4.234 4.350 -0.018 0.000 0.774 189 T C -2.156 172.122 174.700 -0.702 0.000 0.992 189 T CA 0.075 61.506 62.100 -1.116 0.000 4.076 189 T CB -0.931 67.676 68.868 -0.435 0.000 2.302 189 T HN 0.283 nan 8.240 nan 0.000 0.398 190 P HA 0.186 nan 4.420 nan 0.000 0.249 190 P C 0.306 177.499 177.300 -0.179 0.000 1.544 190 P CA 0.179 63.077 63.100 -0.338 0.000 0.932 190 P CB -0.303 31.243 31.700 -0.257 0.000 1.524 191 D N -0.256 120.044 120.400 -0.166 0.000 2.398 191 D HA 0.027 4.656 4.640 -0.018 0.000 0.264 191 D C 1.026 177.279 176.300 -0.077 0.000 1.263 191 D CA -0.024 53.920 54.000 -0.092 0.000 1.037 191 D CB -0.572 40.187 40.800 -0.069 0.000 1.101 191 D HN -0.074 nan 8.370 nan 0.000 0.551 192 T N -4.099 110.420 114.554 -0.058 0.000 3.134 192 T HA 0.233 4.572 4.350 -0.018 0.000 0.260 192 T C 0.227 174.886 174.700 -0.069 0.000 1.027 192 T CA -0.647 61.420 62.100 -0.056 0.000 0.913 192 T CB -0.613 68.232 68.868 -0.038 0.000 1.046 192 T HN 0.197 nan 8.240 nan 0.000 0.553 193 S N 4.319 119.973 115.700 -0.076 0.000 2.488 193 S HA 0.316 4.776 4.470 -0.018 0.000 0.278 193 S C -2.343 172.155 174.600 -0.171 0.000 1.259 193 S CA -0.751 57.395 58.200 -0.091 0.000 1.061 193 S CB 0.427 63.598 63.200 -0.049 0.000 0.910 193 S HN 0.335 nan 8.310 nan 0.000 0.491 194 P HA 0.083 nan 4.420 nan 0.000 0.264 194 P C 0.185 177.223 177.300 -0.437 0.000 1.183 194 P CA 0.124 63.089 63.100 -0.225 0.000 0.763 194 P CB 0.316 31.920 31.700 -0.162 0.000 0.807 195 N N 0.597 119.025 118.700 -0.454 0.000 2.081 195 N HA 0.100 4.829 4.740 -0.018 0.000 0.230 195 N C -1.052 174.286 175.510 -0.288 0.000 1.351 195 N CA -0.132 52.479 53.050 -0.732 0.000 0.840 195 N CB -0.297 37.769 38.487 -0.703 0.000 1.189 195 N HN 0.294 nan 8.380 nan 0.000 0.503 196 C N 0.186 119.382 119.300 -0.172 0.000 2.985 196 C HA 0.776 5.225 4.460 -0.018 0.000 0.314 196 C C -1.227 173.722 174.990 -0.069 0.000 1.215 196 C CA -0.043 58.928 59.018 -0.078 0.000 1.414 196 C CB 1.162 28.868 27.740 -0.056 0.000 1.842 196 C HN 0.367 nan 8.230 nan 0.000 0.477 197 T N 5.625 120.156 114.554 -0.039 0.000 2.934 197 T HA 0.400 4.739 4.350 -0.018 0.000 0.328 197 T C 0.789 175.472 174.700 -0.028 0.000 1.068 197 T CA -0.178 61.901 62.100 -0.035 0.000 1.018 197 T CB 0.808 69.666 68.868 -0.016 0.000 1.009 197 T HN 0.572 nan 8.240 nan 0.000 0.471 198 I N 1.313 121.852 120.570 -0.051 0.000 2.522 198 I HA 0.185 4.344 4.170 -0.018 0.000 0.240 198 I C 2.348 178.479 176.117 0.023 0.000 1.078 198 I CA 0.482 61.753 61.300 -0.048 0.000 1.422 198 I CB -0.078 37.795 38.000 -0.212 0.000 1.188 198 I HN 0.633 nan 8.210 nan 0.000 0.442 199 A N -0.365 122.476 122.820 0.035 0.000 2.070 199 A HA 0.202 4.511 4.320 -0.018 0.000 0.202 199 A C 0.693 178.271 177.584 -0.011 0.000 1.277 199 A CA 0.095 52.155 52.037 0.038 0.000 0.872 199 A CB 0.151 19.156 19.000 0.009 0.000 0.933 199 A HN 0.509 nan 8.150 nan 0.000 0.475 200 Q N -0.520 119.264 119.800 -0.028 0.000 2.456 200 Q HA 0.463 4.792 4.340 -0.018 0.000 0.284 200 Q C -1.744 174.235 176.000 -0.036 0.000 1.061 200 Q CA -0.851 54.932 55.803 -0.034 0.000 0.799 200 Q CB 0.817 29.527 28.738 -0.045 0.000 1.445 200 Q HN 0.026 nan 8.270 nan 0.000 0.411 201 D N 1.383 121.765 120.400 -0.029 0.000 2.531 201 D HA -0.029 4.600 4.640 -0.018 0.000 0.239 201 D C -0.490 175.786 176.300 -0.042 0.000 1.144 201 D CA 1.021 55.006 54.000 -0.025 0.000 0.869 201 D CB 0.339 41.131 40.800 -0.014 0.000 1.160 201 D HN 0.592 nan 8.370 nan 0.000 0.484 202 K N 2.244 122.615 120.400 -0.049 0.000 3.096 202 K HA -0.214 4.095 4.320 -0.018 0.000 0.266 202 K C -0.146 176.398 176.600 -0.094 0.000 1.043 202 K CA 0.826 57.065 56.287 -0.080 0.000 0.758 202 K CB -0.960 31.498 32.500 -0.070 0.000 1.260 202 K HN 0.637 nan 8.250 nan 0.000 0.481 203 D N -0.419 119.927 120.400 -0.091 0.000 2.349 203 D HA -0.030 4.599 4.640 -0.018 0.000 0.224 203 D C 0.258 176.491 176.300 -0.113 0.000 1.029 203 D CA 0.627 54.565 54.000 -0.103 0.000 0.879 203 D CB 0.229 40.974 40.800 -0.091 0.000 0.906 203 D HN 0.277 nan 8.370 nan 0.000 0.528 204 S N -1.679 113.953 115.700 -0.115 0.000 2.565 204 S HA 0.533 4.992 4.470 -0.018 0.000 0.269 204 S C -1.167 173.366 174.600 -0.112 0.000 1.153 204 S CA -1.282 56.853 58.200 -0.108 0.000 0.835 204 S CB 2.160 65.284 63.200 -0.127 0.000 1.122 204 S HN 0.048 nan 8.310 nan 0.000 0.462 205 K N 1.393 121.740 120.400 -0.090 0.000 2.449 205 K HA 0.611 4.920 4.320 -0.018 0.000 0.257 205 K C -1.392 175.179 176.600 -0.049 0.000 0.989 205 K CA -0.780 55.453 56.287 -0.090 0.000 0.916 205 K CB 0.830 33.280 32.500 -0.085 0.000 1.136 205 K HN 0.679 nan 8.250 nan 0.000 0.439 206 L N 3.980 125.183 121.223 -0.033 0.000 2.281 206 L HA 0.450 4.780 4.340 -0.018 0.000 0.285 206 L C -0.895 175.995 176.870 0.034 0.000 1.074 206 L CA 0.585 55.431 54.840 0.011 0.000 0.817 206 L CB 1.164 43.248 42.059 0.041 0.000 1.168 206 L HN 0.723 nan 8.230 nan 0.000 0.434 207 T N 6.949 121.529 114.554 0.044 0.000 2.770 207 T HA 0.539 4.878 4.350 -0.018 0.000 0.297 207 T C -0.820 173.956 174.700 0.127 0.000 0.997 207 T CA -0.172 61.965 62.100 0.062 0.000 0.949 207 T CB 0.604 69.491 68.868 0.031 0.000 0.941 207 T HN 0.461 nan 8.240 nan 0.000 0.457 208 L N 5.167 126.525 121.223 0.225 0.000 2.409 208 L HA 0.744 5.073 4.340 -0.018 0.000 0.272 208 L C -1.320 175.816 176.870 0.443 0.000 0.980 208 L CA -0.650 54.391 54.840 0.335 0.000 0.826 208 L CB 1.810 44.117 42.059 0.413 0.000 1.268 208 L HN 0.405 nan 8.230 nan 0.000 0.407 209 V N 6.397 126.531 119.914 0.366 0.000 2.407 209 V HA 0.485 4.594 4.120 -0.018 0.000 0.291 209 V C -0.377 175.879 176.094 0.269 0.000 1.018 209 V CA -0.502 62.011 62.300 0.356 0.000 0.842 209 V CB 1.583 33.603 31.823 0.329 0.000 0.996 209 V HN 0.591 nan 8.190 nan 0.000 0.426 210 L N 4.392 125.780 121.223 0.275 0.000 2.298 210 L HA 0.613 4.942 4.340 -0.018 0.000 0.284 210 L C -0.028 176.980 176.870 0.231 0.000 1.013 210 L CA -0.126 54.873 54.840 0.265 0.000 0.824 210 L CB 1.840 44.168 42.059 0.448 0.000 1.221 210 L HN 0.564 nan 8.230 nan 0.000 0.418 211 T N 2.462 117.080 114.554 0.107 0.000 2.792 211 T HA 0.223 4.562 4.350 -0.018 0.000 0.280 211 T C -0.208 174.445 174.700 -0.078 0.000 0.990 211 T CA -0.609 61.529 62.100 0.064 0.000 0.960 211 T CB 1.700 70.560 68.868 -0.012 0.000 0.939 211 T HN 0.371 nan 8.240 nan 0.000 0.439 212 K N 2.392 122.700 120.400 -0.153 0.000 2.310 212 K HA 0.303 4.612 4.320 -0.018 0.000 0.290 212 K C -0.715 175.733 176.600 -0.254 0.000 1.077 212 K CA -0.503 55.531 56.287 -0.422 0.000 0.922 212 K CB -0.001 32.020 32.500 -0.798 0.000 1.057 212 K HN 0.641 nan 8.250 nan 0.000 0.479 213 C N 5.214 124.369 119.300 -0.240 0.000 2.494 213 C HA 0.407 4.857 4.460 -0.018 0.000 0.424 213 C C 1.132 176.014 174.990 -0.180 0.000 1.188 213 C CA -0.290 58.623 59.018 -0.175 0.000 1.620 213 C CB -1.178 26.475 27.740 -0.145 0.000 1.706 213 C HN 1.211 nan 8.230 nan 0.000 0.543 214 G N 3.079 111.766 108.800 -0.190 0.000 2.602 214 G HA2 -0.382 3.567 3.960 -0.018 0.000 0.310 214 G HA3 -0.382 3.567 3.960 -0.018 0.000 0.310 214 G C 1.425 176.212 174.900 -0.187 0.000 1.183 214 G CA 0.968 45.967 45.100 -0.168 0.000 0.979 214 G HN 1.058 nan 8.290 nan 0.000 0.545 215 S N 0.251 115.863 115.700 -0.146 0.000 2.515 215 S HA 0.241 4.701 4.470 -0.018 0.000 0.231 215 S C 0.938 175.441 174.600 -0.162 0.000 0.987 215 S CA 1.840 59.958 58.200 -0.136 0.000 0.936 215 S CB 0.129 63.271 63.200 -0.097 0.000 0.766 215 S HN 0.766 nan 8.310 nan 0.000 0.528 216 Q N 0.337 120.020 119.800 -0.196 0.000 2.365 216 Q HA 0.533 4.862 4.340 -0.018 0.000 0.269 216 Q C -1.273 174.510 176.000 -0.361 0.000 1.061 216 Q CA -0.908 54.746 55.803 -0.248 0.000 0.816 216 Q CB 1.652 30.285 28.738 -0.175 0.000 1.325 216 Q HN 0.236 nan 8.270 nan 0.000 0.446 217 I N 2.828 123.057 120.570 -0.569 0.000 2.342 217 I HA 0.201 4.361 4.170 -0.018 0.000 0.291 217 I C -0.334 175.484 176.117 -0.498 0.000 1.010 217 I CA -0.635 60.286 61.300 -0.630 0.000 1.308 217 I CB 0.659 38.047 38.000 -1.019 0.000 1.400 217 I HN 0.475 nan 8.210 nan 0.000 0.488 218 L N 6.938 127.977 121.223 -0.307 0.000 2.264 218 L HA 0.688 5.018 4.340 -0.018 0.000 0.289 218 L C -0.001 176.727 176.870 -0.236 0.000 1.044 218 L CA -0.005 54.688 54.840 -0.245 0.000 0.807 218 L CB 0.895 42.858 42.059 -0.160 0.000 1.192 218 L HN 0.721 nan 8.230 nan 0.000 0.425 219 A N 5.259 127.839 122.820 -0.400 0.000 2.342 219 A HA 0.647 4.957 4.320 -0.018 0.000 0.323 219 A C -0.911 176.434 177.584 -0.398 0.000 1.125 219 A CA -0.711 51.058 52.037 -0.447 0.000 0.785 219 A CB 0.879 19.287 19.000 -0.987 0.000 1.221 219 A HN 0.750 nan 8.150 nan 0.000 0.463 220 N N 1.478 120.117 118.700 -0.102 0.000 2.352 220 N HA 0.543 5.272 4.740 -0.018 0.000 0.291 220 N C -2.229 173.361 175.510 0.133 0.000 1.040 220 N CA -0.148 52.907 53.050 0.010 0.000 0.864 220 N CB 2.136 40.650 38.487 0.045 0.000 1.440 220 N HN 0.529 nan 8.380 nan 0.000 0.483 221 V N 2.237 122.265 119.914 0.189 0.000 2.841 221 V HA 0.761 4.870 4.120 -0.018 0.000 0.310 221 V C -0.948 175.255 176.094 0.181 0.000 1.090 221 V CA -0.212 62.191 62.300 0.171 0.000 0.930 221 V CB 2.063 33.954 31.823 0.112 0.000 1.014 221 V HN 0.908 nan 8.190 nan 0.000 0.425 222 S N 5.705 121.484 115.700 0.133 0.000 2.625 222 S HA 0.880 5.339 4.470 -0.018 0.000 0.271 222 S C -1.666 172.998 174.600 0.106 0.000 1.161 222 S CA -0.785 57.502 58.200 0.145 0.000 0.820 222 S CB 1.878 65.145 63.200 0.113 0.000 1.137 222 S HN 1.321 nan 8.310 nan 0.000 0.470 223 L N 0.685 121.965 121.223 0.095 0.000 2.455 223 L HA 0.741 5.070 4.340 -0.018 0.000 0.264 223 L C -1.897 175.000 176.870 0.044 0.000 0.968 223 L CA -0.645 54.214 54.840 0.031 0.000 0.827 223 L CB 1.668 43.666 42.059 -0.102 0.000 1.317 223 L HN 0.892 nan 8.230 nan 0.000 0.407 224 I N 5.320 125.903 120.570 0.022 0.000 2.410 224 I HA 0.441 4.600 4.170 -0.018 0.000 0.286 224 I C -0.815 175.319 176.117 0.028 0.000 1.009 224 I CA -0.899 60.422 61.300 0.035 0.000 1.111 224 I CB 1.944 39.950 38.000 0.009 0.000 1.262 224 I HN 0.230 nan 8.210 nan 0.000 0.443 225 V N 6.915 126.883 119.914 0.090 0.000 2.383 225 V HA 0.113 4.222 4.120 -0.018 0.000 0.275 225 V C 0.883 177.069 176.094 0.153 0.000 1.036 225 V CA -0.403 61.932 62.300 0.059 0.000 0.889 225 V CB 1.488 33.324 31.823 0.022 0.000 0.985 225 V HN 0.698 nan 8.190 nan 0.000 0.459 226 V N 1.731 121.621 119.914 -0.039 0.000 3.565 226 V HA 0.783 4.892 4.120 -0.018 0.000 0.260 226 V C 0.596 176.308 176.094 -0.636 0.000 1.231 226 V CA 0.864 63.023 62.300 -0.235 0.000 1.100 226 V CB 0.095 31.820 31.823 -0.164 0.000 0.807 226 V HN 0.998 nan 8.190 nan 0.000 0.454 227 A N -1.482 121.103 122.820 -0.392 0.000 2.566 227 A HA 0.796 5.105 4.320 -0.018 0.000 0.290 227 A C 0.219 177.739 177.584 -0.106 0.000 1.071 227 A CA 0.132 51.978 52.037 -0.318 0.000 0.658 227 A CB 0.520 19.385 19.000 -0.224 0.000 1.285 227 A HN 2.024 nan 8.150 nan 0.000 0.427 228 G N 0.078 108.834 108.800 -0.073 0.000 2.681 228 G HA2 -0.092 3.857 3.960 -0.018 0.000 0.220 228 G HA3 -0.092 3.857 3.960 -0.018 0.000 0.220 228 G C 0.768 175.615 174.900 -0.088 0.000 1.353 228 G CA 0.839 45.894 45.100 -0.075 0.000 0.872 228 G HN 1.551 nan 8.290 nan 0.000 0.557 229 K N -1.119 119.156 120.400 -0.208 0.000 2.113 229 K HA -0.118 4.191 4.320 -0.018 0.000 0.208 229 K C 1.777 178.100 176.600 -0.462 0.000 1.047 229 K CA 2.529 58.580 56.287 -0.392 0.000 0.928 229 K CB -0.241 31.869 32.500 -0.650 0.000 0.716 229 K HN 0.529 nan 8.250 nan 0.000 0.446 230 Y N -1.250 118.979 120.300 -0.118 0.000 2.485 230 Y HA 0.074 4.614 4.550 -0.017 0.000 0.260 230 Y C 1.640 177.487 175.900 -0.088 0.000 1.173 230 Y CA 0.016 58.005 58.100 -0.185 0.000 1.252 230 Y CB -0.027 38.060 38.460 -0.620 0.000 1.123 230 Y HN 0.245 nan 8.280 nan 0.000 0.524 231 H N 0.497 119.553 119.070 -0.023 0.000 2.307 231 H HA 0.050 4.595 4.556 -0.018 0.000 0.303 231 H C 0.197 175.542 175.328 0.028 0.000 1.073 231 H CA 1.463 57.509 56.048 -0.003 0.000 1.338 231 H CB 0.215 29.956 29.762 -0.034 0.000 1.389 231 H HN -0.088 nan 8.280 nan 0.000 0.503 232 I N 2.443 122.908 120.570 -0.174 0.000 2.382 232 I HA 0.140 4.300 4.170 -0.018 0.000 0.286 232 I C -0.560 175.544 176.117 -0.022 0.000 1.002 232 I CA -0.913 60.280 61.300 -0.178 0.000 1.135 232 I CB 1.185 39.085 38.000 -0.167 0.000 1.288 232 I HN 0.150 nan 8.210 nan 0.000 0.448 233 I N 6.225 126.802 120.570 0.011 0.000 2.416 233 I HA 0.196 4.355 4.170 -0.018 0.000 0.288 233 I C 0.485 176.672 176.117 0.116 0.000 1.051 233 I CA 0.059 61.429 61.300 0.117 0.000 1.375 233 I CB 0.138 38.193 38.000 0.092 0.000 1.407 233 I HN 0.500 nan 8.210 nan 0.000 0.516 234 N N 5.853 124.641 118.700 0.146 0.000 2.577 234 N HA 0.229 4.958 4.740 -0.018 0.000 0.275 234 N C 0.075 175.677 175.510 0.153 0.000 1.091 234 N CA -0.251 52.875 53.050 0.126 0.000 0.843 234 N CB 0.637 39.166 38.487 0.071 0.000 1.295 234 N HN 0.456 nan 8.380 nan 0.000 0.530 235 N N 1.567 120.380 118.700 0.189 0.000 2.467 235 N HA -0.020 4.709 4.740 -0.018 0.000 0.184 235 N C 1.438 177.009 175.510 0.101 0.000 1.106 235 N CA 0.191 53.344 53.050 0.172 0.000 0.892 235 N CB 0.717 39.334 38.487 0.217 0.000 0.969 235 N HN 0.499 nan 8.380 nan 0.000 0.454 236 K N 0.558 121.007 120.400 0.083 0.000 2.031 236 K HA -0.011 4.298 4.320 -0.018 0.000 0.205 236 K C 1.552 178.179 176.600 0.047 0.000 1.049 236 K CA 1.237 57.557 56.287 0.054 0.000 0.939 236 K CB 0.096 32.623 32.500 0.046 0.000 0.717 236 K HN -0.024 nan 8.250 nan 0.000 0.438 237 T N 1.157 115.742 114.554 0.051 0.000 2.777 237 T HA -0.014 4.325 4.350 -0.018 0.000 0.266 237 T C 0.374 175.098 174.700 0.039 0.000 1.040 237 T CA 0.985 63.108 62.100 0.038 0.000 1.141 237 T CB -0.057 68.832 68.868 0.034 0.000 0.868 237 T HN 0.243 nan 8.240 nan 0.000 0.444 238 N N 1.366 120.101 118.700 0.059 0.000 2.841 238 N HA 0.214 4.944 4.740 -0.018 0.000 0.257 238 N C -2.560 172.996 175.510 0.077 0.000 1.396 238 N CA -1.113 51.973 53.050 0.060 0.000 0.823 238 N CB 1.857 40.383 38.487 0.065 0.000 1.162 238 N HN 0.167 nan 8.380 nan 0.000 0.503 239 P HA -0.040 nan 4.420 nan 0.000 0.222 239 P C 0.900 178.217 177.300 0.028 0.000 1.147 239 P CA 1.142 64.270 63.100 0.046 0.000 0.790 239 P CB 0.520 32.234 31.700 0.024 0.000 0.780 240 K N -0.997 119.416 120.400 0.021 0.000 2.374 240 K HA 0.190 4.500 4.320 -0.018 0.000 0.196 240 K C 0.500 177.100 176.600 0.000 0.000 1.023 240 K CA -0.127 56.157 56.287 -0.006 0.000 1.103 240 K CB 0.136 32.632 32.500 -0.007 0.000 0.848 240 K HN 0.169 nan 8.250 nan 0.000 0.528 241 I N 2.616 123.225 120.570 0.064 0.000 2.293 241 I HA -0.007 4.152 4.170 -0.018 0.000 0.299 241 I C 0.545 176.700 176.117 0.064 0.000 1.153 241 I CA 0.371 61.759 61.300 0.146 0.000 1.302 241 I CB 0.281 38.417 38.000 0.228 0.000 1.460 241 I HN -0.073 nan 8.210 nan 0.000 0.552 242 K N 3.380 123.595 120.400 -0.309 0.000 2.517 242 K HA 0.244 4.553 4.320 -0.018 0.000 0.210 242 K C -0.151 175.644 176.600 -1.342 0.000 1.166 242 K CA 0.069 55.698 56.287 -1.096 0.000 1.030 242 K CB 0.900 33.000 32.500 -0.667 0.000 0.974 242 K HN 0.612 nan 8.250 nan 0.000 0.585 243 S N 0.050 115.363 115.700 -0.644 0.000 2.578 243 S HA 0.748 5.207 4.470 -0.018 0.000 0.272 243 S C -0.982 173.558 174.600 -0.099 0.000 1.145 243 S CA -1.034 56.929 58.200 -0.396 0.000 0.835 243 S CB 1.259 64.280 63.200 -0.299 0.000 1.104 243 S HN 0.139 nan 8.310 nan 0.000 0.458 244 F N -1.760 118.058 119.950 -0.219 0.000 2.741 244 F HA 0.893 5.409 4.527 -0.018 0.000 0.313 244 F C -1.229 174.513 175.800 -0.096 0.000 1.153 244 F CA -0.819 57.005 58.000 -0.294 0.000 0.931 244 F CB 1.215 39.699 39.000 -0.861 0.000 1.335 244 F HN 0.633 nan 8.300 nan 0.000 0.460 245 T N 2.234 116.886 114.554 0.163 0.000 2.916 245 T HA 0.668 5.007 4.350 -0.018 0.000 0.298 245 T C -0.991 173.829 174.700 0.199 0.000 1.031 245 T CA -0.408 61.763 62.100 0.118 0.000 0.993 245 T CB 1.715 70.589 68.868 0.011 0.000 1.045 245 T HN 0.635 nan 8.240 nan 0.000 0.454 246 I N 3.008 123.727 120.570 0.248 0.000 2.406 246 I HA 0.423 4.582 4.170 -0.018 0.000 0.290 246 I C -0.172 176.021 176.117 0.128 0.000 0.999 246 I CA -0.775 60.663 61.300 0.231 0.000 1.124 246 I CB 1.525 39.749 38.000 0.374 0.000 1.289 246 I HN 0.313 nan 8.210 nan 0.000 0.441 247 K N 7.386 127.800 120.400 0.023 0.000 2.292 247 K HA 0.638 4.947 4.320 -0.018 0.000 0.257 247 K C -1.218 175.300 176.600 -0.137 0.000 0.940 247 K CA -0.680 55.558 56.287 -0.082 0.000 0.811 247 K CB 2.472 34.917 32.500 -0.091 0.000 1.120 247 K HN 0.464 nan 8.250 nan 0.000 0.428 248 L N 5.051 126.141 121.223 -0.222 0.000 2.280 248 L HA 0.471 4.800 4.340 -0.018 0.000 0.287 248 L C -0.723 175.804 176.870 -0.572 0.000 1.023 248 L CA -0.797 53.777 54.840 -0.442 0.000 0.819 248 L CB 0.693 42.501 42.059 -0.420 0.000 1.212 248 L HN 0.406 nan 8.230 nan 0.000 0.420 249 L N 3.797 124.636 121.223 -0.639 0.000 2.322 249 L HA 0.604 4.933 4.340 -0.018 0.000 0.281 249 L C -0.964 175.575 176.870 -0.552 0.000 1.014 249 L CA -0.414 54.183 54.840 -0.405 0.000 0.815 249 L CB 1.606 43.548 42.059 -0.195 0.000 1.247 249 L HN 0.346 nan 8.230 nan 0.000 0.421 250 F N 0.896 120.919 119.950 0.121 0.000 2.563 250 F HA 0.421 4.939 4.527 -0.016 0.000 0.316 250 F C 0.376 176.305 175.800 0.216 0.000 1.076 250 F CA -0.993 57.122 58.000 0.192 0.000 0.921 250 F CB 1.511 40.677 39.000 0.277 0.000 1.209 250 F HN 0.526 nan 8.300 nan 0.000 0.462 251 N N 1.272 120.207 118.700 0.391 0.000 2.431 251 N HA 0.153 4.882 4.740 -0.018 0.000 0.289 251 N C 0.705 176.433 175.510 0.365 0.000 1.277 251 N CA -0.553 52.666 53.050 0.282 0.000 0.972 251 N CB 0.215 38.815 38.487 0.188 0.000 1.143 251 N HN 0.702 nan 8.380 nan 0.000 0.578 252 K N -1.438 119.113 120.400 0.252 0.000 2.280 252 K HA -0.028 4.281 4.320 -0.018 0.000 0.202 252 K C 0.079 176.875 176.600 0.325 0.000 1.047 252 K CA 1.147 57.601 56.287 0.278 0.000 0.942 252 K CB -0.275 32.319 32.500 0.156 0.000 0.739 252 K HN 0.330 nan 8.250 nan 0.000 0.457 253 N N 0.581 119.448 118.700 0.278 0.000 2.270 253 N HA 0.062 4.791 4.740 -0.018 0.000 0.198 253 N C 0.481 176.167 175.510 0.294 0.000 1.117 253 N CA 0.837 54.040 53.050 0.255 0.000 0.845 253 N CB 1.023 39.640 38.487 0.217 0.000 0.980 253 N HN 0.546 nan 8.380 nan 0.000 0.486 254 G N 0.141 109.137 108.800 0.327 0.000 2.153 254 G HA2 -0.266 3.684 3.960 -0.018 0.000 0.252 254 G HA3 -0.266 3.684 3.960 -0.018 0.000 0.252 254 G C -0.025 175.212 174.900 0.561 0.000 0.994 254 G CA 0.209 45.474 45.100 0.276 0.000 0.698 254 G HN 0.191 nan 8.290 nan 0.000 0.521 255 V N 0.973 121.202 119.914 0.524 0.000 2.546 255 V HA 0.543 4.652 4.120 -0.018 0.000 0.284 255 V C 0.944 177.294 176.094 0.426 0.000 1.050 255 V CA -0.700 61.837 62.300 0.395 0.000 0.981 255 V CB 1.622 33.532 31.823 0.146 0.000 0.990 255 V HN 0.431 nan 8.190 nan 0.000 0.474 256 L N 6.139 127.570 121.223 0.347 0.000 2.410 256 L HA 0.312 4.641 4.340 -0.018 0.000 0.273 256 L C -0.207 176.650 176.870 -0.022 0.000 1.152 256 L CA 0.707 55.580 54.840 0.055 0.000 0.855 256 L CB 0.271 42.327 42.059 -0.006 0.000 1.129 256 L HN 0.478 nan 8.230 nan 0.000 0.463 257 L N 4.058 125.220 121.223 -0.103 0.000 2.357 257 L HA 0.289 4.618 4.340 -0.018 0.000 0.273 257 L C 0.985 177.811 176.870 -0.074 0.000 1.080 257 L CA -0.631 54.174 54.840 -0.059 0.000 0.803 257 L CB 1.046 43.076 42.059 -0.048 0.000 1.174 257 L HN 0.712 nan 8.230 nan 0.000 0.443 258 D N -0.228 120.149 120.400 -0.039 0.000 2.310 258 D HA -0.169 4.461 4.640 -0.018 0.000 0.212 258 D C 1.055 177.334 176.300 -0.035 0.000 0.965 258 D CA 0.869 54.851 54.000 -0.030 0.000 0.879 258 D CB -0.188 40.604 40.800 -0.013 0.000 0.921 258 D HN 0.353 nan 8.370 nan 0.000 0.510 259 N N 0.120 118.793 118.700 -0.044 0.000 2.550 259 N HA -0.015 4.714 4.740 -0.018 0.000 0.186 259 N C -0.156 175.316 175.510 -0.063 0.000 1.110 259 N CA 0.197 53.220 53.050 -0.044 0.000 0.912 259 N CB -0.055 38.408 38.487 -0.040 0.000 0.968 259 N HN 0.080 nan 8.380 nan 0.000 0.448 260 S N 0.694 116.336 115.700 -0.097 0.000 2.568 260 S HA 0.036 4.495 4.470 -0.018 0.000 0.282 260 S C 1.200 175.758 174.600 -0.070 0.000 1.338 260 S CA -0.318 57.807 58.200 -0.124 0.000 1.045 260 S CB 0.590 63.662 63.200 -0.214 0.000 0.873 260 S HN 0.316 nan 8.310 nan 0.000 0.516 261 N N 0.322 118.991 118.700 -0.052 0.000 2.244 261 N HA -0.019 4.710 4.740 -0.018 0.000 0.183 261 N C 0.266 175.770 175.510 -0.010 0.000 1.016 261 N CA 0.330 53.370 53.050 -0.016 0.000 0.866 261 N CB -0.174 38.322 38.487 0.015 0.000 0.980 261 N HN 0.459 nan 8.380 nan 0.000 0.430 262 L N 1.187 122.394 121.223 -0.026 0.000 2.367 262 L HA 0.340 4.669 4.340 -0.018 0.000 0.275 262 L C 0.615 177.513 176.870 0.047 0.000 1.129 262 L CA -0.303 54.537 54.840 -0.001 0.000 0.839 262 L CB 0.255 42.283 42.059 -0.052 0.000 1.133 262 L HN 0.039 nan 8.230 nan 0.000 0.453 263 G N 3.772 112.671 108.800 0.165 0.000 2.442 263 G HA2 0.132 4.081 3.960 -0.018 0.000 0.249 263 G HA3 0.132 4.081 3.960 -0.018 0.000 0.249 263 G C 0.497 175.548 174.900 0.252 0.000 1.263 263 G CA -0.449 44.809 45.100 0.263 0.000 0.846 263 G HN 0.877 nan 8.290 nan 0.000 0.555 264 K N 1.737 122.205 120.400 0.114 0.000 2.147 264 K HA -0.098 4.211 4.320 -0.018 0.000 0.205 264 K C 2.736 179.358 176.600 0.037 0.000 1.049 264 K CA 1.229 57.566 56.287 0.083 0.000 0.936 264 K CB 0.001 32.514 32.500 0.022 0.000 0.722 264 K HN 0.507 nan 8.250 nan 0.000 0.446 265 A N 0.415 123.143 122.820 -0.154 0.000 2.070 265 A HA -0.147 4.162 4.320 -0.018 0.000 0.220 265 A C 1.125 178.457 177.584 -0.419 0.000 1.159 265 A CA 1.179 52.979 52.037 -0.395 0.000 0.656 265 A CB -0.450 18.142 19.000 -0.680 0.000 0.800 265 A HN 0.315 nan 8.150 nan 0.000 0.453 266 Y N -2.805 117.581 120.300 0.144 0.000 2.485 266 Y HA 0.203 4.742 4.550 -0.019 0.000 0.260 266 Y C 0.409 176.485 175.900 0.294 0.000 1.173 266 Y CA -0.550 57.647 58.100 0.161 0.000 1.252 266 Y CB 0.173 38.706 38.460 0.121 0.000 1.123 266 Y HN 0.515 nan 8.280 nan 0.000 0.524 267 W N 2.019 123.416 121.300 0.162 0.000 2.499 267 W HA 0.455 5.104 4.660 -0.020 0.000 0.320 267 W C -1.495 175.153 176.519 0.215 0.000 1.010 267 W CA -0.488 56.978 57.345 0.201 0.000 1.267 267 W CB 1.393 30.980 29.460 0.211 0.000 1.316 267 W HN -0.081 nan 8.180 nan 0.000 0.431 268 N N 3.137 121.695 118.700 -0.236 0.000 3.227 268 N HA 0.329 5.058 4.740 -0.018 0.000 0.241 268 N C -1.432 173.847 175.510 -0.385 0.000 1.480 268 N CA -0.559 52.398 53.050 -0.154 0.000 0.886 268 N CB 1.003 39.548 38.487 0.096 0.000 1.406 268 N HN 0.127 nan 8.380 nan 0.000 0.514 269 F N 1.451 121.260 119.950 -0.234 0.000 2.563 269 F HA 0.244 4.759 4.527 -0.020 0.000 0.363 269 F C 1.729 177.382 175.800 -0.245 0.000 1.123 269 F CA 0.087 57.883 58.000 -0.341 0.000 1.307 269 F CB 0.411 39.231 39.000 -0.301 0.000 1.115 269 F HN 0.250 nan 8.300 nan 0.000 0.592 270 R N 1.533 121.862 120.500 -0.286 0.000 2.537 270 R HA 0.263 4.592 4.340 -0.018 0.000 0.280 270 R C -0.606 175.608 176.300 -0.143 0.000 1.058 270 R CA 0.099 55.910 56.100 -0.482 0.000 1.057 270 R CB 0.501 30.094 30.300 -1.179 0.000 0.973 270 R HN 0.628 nan 8.270 nan 0.000 0.438 271 S N 3.257 118.967 115.700 0.016 0.000 2.746 271 S HA 0.484 4.944 4.470 -0.018 0.000 0.273 271 S C 0.160 174.811 174.600 0.084 0.000 1.172 271 S CA 0.288 58.505 58.200 0.029 0.000 1.116 271 S CB 0.714 63.948 63.200 0.057 0.000 1.057 271 S HN 1.138 nan 8.310 nan 0.000 0.483 272 G N 5.066 113.890 108.800 0.040 0.000 2.583 272 G HA2 -0.303 3.646 3.960 -0.018 0.000 0.292 272 G HA3 -0.303 3.646 3.960 -0.018 0.000 0.292 272 G C 0.396 175.423 174.900 0.211 0.000 1.203 272 G CA 0.351 45.503 45.100 0.086 0.000 0.987 272 G HN 0.665 nan 8.290 nan 0.000 0.554 273 N N 1.343 120.195 118.700 0.252 0.000 2.314 273 N HA 0.292 5.021 4.740 -0.018 0.000 0.200 273 N C 0.581 176.302 175.510 0.351 0.000 1.135 273 N CA 1.007 54.279 53.050 0.370 0.000 0.835 273 N CB 0.723 39.326 38.487 0.194 0.000 0.989 273 N HN 0.471 nan 8.380 nan 0.000 0.478 274 S N -0.445 115.474 115.700 0.364 0.000 2.921 274 S HA 0.488 4.947 4.470 -0.018 0.000 0.315 274 S C -0.889 173.956 174.600 0.408 0.000 1.087 274 S CA -0.549 57.818 58.200 0.278 0.000 0.877 274 S CB 0.889 64.182 63.200 0.156 0.000 1.340 274 S HN 0.032 nan 8.310 nan 0.000 0.622 275 N N 0.131 118.990 118.700 0.265 0.000 2.362 275 N HA 0.489 5.218 4.740 -0.018 0.000 0.299 275 N C -1.127 174.473 175.510 0.150 0.000 1.170 275 N CA -0.487 52.712 53.050 0.248 0.000 0.825 275 N CB 1.401 40.013 38.487 0.209 0.000 1.299 275 N HN 0.353 nan 8.380 nan 0.000 0.502 276 V N 0.959 120.952 119.914 0.132 0.000 2.999 276 V HA -0.011 4.098 4.120 -0.018 0.000 0.307 276 V C 1.296 177.439 176.094 0.082 0.000 1.084 276 V CA 0.286 62.644 62.300 0.096 0.000 1.155 276 V CB 0.754 32.637 31.823 0.101 0.000 0.975 276 V HN 0.751 nan 8.190 nan 0.000 0.490 277 S N 1.366 117.101 115.700 0.059 0.000 2.428 277 S HA -0.061 4.398 4.470 -0.018 0.000 0.230 277 S C 0.826 175.450 174.600 0.039 0.000 1.014 277 S CA 0.726 58.951 58.200 0.042 0.000 0.957 277 S CB -0.113 63.106 63.200 0.031 0.000 0.784 277 S HN 0.871 nan 8.310 nan 0.000 0.499 278 T N 2.853 117.438 114.554 0.052 0.000 2.767 278 T HA 0.614 4.953 4.350 -0.018 0.000 0.284 278 T C 0.059 174.804 174.700 0.075 0.000 0.973 278 T CA -0.566 61.565 62.100 0.052 0.000 0.996 278 T CB 1.368 70.268 68.868 0.052 0.000 0.927 278 T HN 0.294 nan 8.240 nan 0.000 0.456 279 A N 3.591 126.436 122.820 0.041 0.000 2.546 279 A HA 0.362 4.671 4.320 -0.018 0.000 0.243 279 A C 0.127 177.749 177.584 0.063 0.000 1.063 279 A CA -0.313 51.732 52.037 0.012 0.000 0.757 279 A CB -0.528 18.442 19.000 -0.050 0.000 0.991 279 A HN 0.852 nan 8.150 nan 0.000 0.503 280 Y N 0.185 120.546 120.300 0.101 0.000 2.379 280 Y HA 0.422 4.962 4.550 -0.016 0.000 0.337 280 Y C 0.717 176.696 175.900 0.133 0.000 1.238 280 Y CA -0.238 57.953 58.100 0.153 0.000 1.405 280 Y CB 0.628 39.236 38.460 0.248 0.000 1.310 280 Y HN 0.774 nan 8.280 nan 0.000 0.569 281 E N 0.984 121.402 120.200 0.362 0.000 2.290 281 E HA 0.170 4.509 4.350 -0.018 0.000 0.197 281 E C -0.460 176.341 176.600 0.336 0.000 0.948 281 E CA 0.307 56.852 56.400 0.242 0.000 0.895 281 E CB 0.391 30.185 29.700 0.156 0.000 0.865 281 E HN 0.543 nan 8.360 nan 0.000 0.486 282 K N -0.286 120.374 120.400 0.434 0.000 2.501 282 K HA 0.563 4.873 4.320 -0.018 0.000 0.252 282 K C -1.250 175.529 176.600 0.299 0.000 0.934 282 K CA -0.417 56.072 56.287 0.336 0.000 0.797 282 K CB 2.316 34.938 32.500 0.205 0.000 1.270 282 K HN -0.087 nan 8.250 nan 0.000 0.431 283 A N 3.478 126.427 122.820 0.216 0.000 2.958 283 A HA 0.261 4.570 4.320 -0.018 0.000 0.214 283 A C 0.669 178.331 177.584 0.130 0.000 0.902 283 A CA -0.339 51.758 52.037 0.099 0.000 1.136 283 A CB -0.427 18.307 19.000 -0.443 0.000 1.250 283 A HN 0.752 nan 8.150 nan 0.000 0.497 284 I N -0.168 120.469 120.570 0.113 0.000 2.361 284 I HA -0.163 3.996 4.170 -0.018 0.000 0.251 284 I C 2.516 178.617 176.117 -0.027 0.000 1.133 284 I CA 1.684 62.989 61.300 0.008 0.000 1.413 284 I CB -0.016 38.021 38.000 0.063 0.000 1.073 284 I HN 0.498 nan 8.210 nan 0.000 0.424 285 G N 0.294 109.120 108.800 0.043 0.000 2.535 285 G HA2 -0.187 3.762 3.960 -0.018 0.000 0.218 285 G HA3 -0.187 3.762 3.960 -0.018 0.000 0.218 285 G C 1.163 175.918 174.900 -0.242 0.000 1.122 285 G CA 0.301 45.349 45.100 -0.087 0.000 0.769 285 G HN 0.324 nan 8.290 nan 0.000 0.549 286 F N -0.068 119.809 119.950 -0.122 0.000 2.695 286 F HA 0.451 4.971 4.527 -0.012 0.000 0.303 286 F C 1.177 176.928 175.800 -0.082 0.000 1.091 286 F CA -0.302 57.636 58.000 -0.103 0.000 1.300 286 F CB 0.194 39.119 39.000 -0.125 0.000 1.071 286 F HN -0.060 nan 8.300 nan 0.000 0.578 287 M N 1.433 120.969 119.600 -0.107 0.000 2.250 287 M HA 0.284 4.753 4.480 -0.018 0.000 0.344 287 M C -2.421 173.863 176.300 -0.026 0.000 1.150 287 M CA -2.617 52.485 55.300 -0.329 0.000 1.147 287 M CB 0.148 32.073 32.600 -1.124 0.000 1.498 287 M HN -0.256 nan 8.290 nan 0.000 0.461 288 P HA 0.060 nan 4.420 nan 0.000 0.271 288 P C -0.252 177.243 177.300 0.324 0.000 1.216 288 P CA -0.254 62.965 63.100 0.198 0.000 0.771 288 P CB 0.232 31.895 31.700 -0.062 0.000 0.864 289 N N 3.127 121.988 118.700 0.268 0.000 2.454 289 N HA -0.020 4.709 4.740 -0.018 0.000 0.260 289 N C 0.829 176.406 175.510 0.112 0.000 1.218 289 N CA 0.267 53.380 53.050 0.106 0.000 0.904 289 N CB 0.418 38.855 38.487 -0.084 0.000 1.065 289 N HN 0.374 nan 8.380 nan 0.000 0.462 290 L N 3.752 125.071 121.223 0.160 0.000 2.341 290 L HA -0.056 4.273 4.340 -0.018 0.000 0.214 290 L C 2.079 178.978 176.870 0.049 0.000 1.115 290 L CA 0.282 55.205 54.840 0.138 0.000 0.820 290 L CB 0.141 42.272 42.059 0.120 0.000 0.944 290 L HN 0.425 nan 8.230 nan 0.000 0.452 291 V N -0.277 119.634 119.914 -0.006 0.000 2.379 291 V HA -0.180 3.929 4.120 -0.018 0.000 0.245 291 V C 2.682 178.713 176.094 -0.104 0.000 1.044 291 V CA 1.606 63.885 62.300 -0.035 0.000 1.036 291 V CB -0.671 31.130 31.823 -0.037 0.000 0.664 291 V HN 0.444 nan 8.190 nan 0.000 0.453 292 A N -0.725 121.931 122.820 -0.274 0.000 1.902 292 A HA -0.120 4.189 4.320 -0.018 0.000 0.217 292 A C 0.972 178.304 177.584 -0.421 0.000 1.181 292 A CA 1.499 53.203 52.037 -0.555 0.000 0.623 292 A CB -0.375 17.901 19.000 -1.206 0.000 0.818 292 A HN 0.620 nan 8.150 nan 0.000 0.443 293 Y N -0.727 119.633 120.300 0.100 0.000 2.662 293 Y HA 0.417 4.958 4.550 -0.014 0.000 0.358 293 Y C -2.914 173.052 175.900 0.110 0.000 1.041 293 Y CA -3.967 54.209 58.100 0.127 0.000 1.184 293 Y CB 0.117 38.675 38.460 0.164 0.000 1.114 293 Y HN 0.087 nan 8.280 nan 0.000 0.650 294 P HA 0.142 nan 4.420 nan 0.000 0.276 294 P C -0.046 177.316 177.300 0.103 0.000 1.244 294 P CA -0.549 62.624 63.100 0.120 0.000 0.801 294 P CB 1.086 32.840 31.700 0.090 0.000 1.006 295 K N 1.627 122.063 120.400 0.059 0.000 2.276 295 K HA 0.222 4.532 4.320 -0.018 0.000 0.259 295 K C -2.135 174.478 176.600 0.022 0.000 1.001 295 K CA -1.573 54.734 56.287 0.033 0.000 0.927 295 K CB -1.203 31.299 32.500 0.003 0.000 0.969 295 K HN 0.341 nan 8.250 nan 0.000 0.490 296 P HA -0.016 nan 4.420 nan 0.000 0.264 296 P C -0.263 177.033 177.300 -0.007 0.000 1.183 296 P CA 0.343 63.440 63.100 -0.004 0.000 0.763 296 P CB 0.592 32.284 31.700 -0.013 0.000 0.807 297 S N 1.531 117.224 115.700 -0.012 0.000 2.929 297 S HA 0.349 4.808 4.470 -0.018 0.000 0.311 297 S C 0.527 175.114 174.600 -0.021 0.000 1.213 297 S CA -0.679 57.514 58.200 -0.013 0.000 0.908 297 S CB 0.676 63.873 63.200 -0.006 0.000 1.287 297 S HN 0.207 nan 8.310 nan 0.000 0.594 298 N N 1.402 120.091 118.700 -0.019 0.000 2.463 298 N HA 0.126 4.856 4.740 -0.018 0.000 0.181 298 N C 0.715 176.205 175.510 -0.033 0.000 1.078 298 N CA 0.751 53.786 53.050 -0.024 0.000 0.902 298 N CB -0.038 38.438 38.487 -0.017 0.000 0.970 298 N HN 0.751 nan 8.380 nan 0.000 0.451 299 S N 0.028 115.708 115.700 -0.034 0.000 2.669 299 S HA 0.188 4.647 4.470 -0.018 0.000 0.270 299 S C 0.272 174.815 174.600 -0.096 0.000 1.225 299 S CA -0.789 57.383 58.200 -0.047 0.000 0.991 299 S CB 1.787 64.974 63.200 -0.023 0.000 0.987 299 S HN 0.040 nan 8.310 nan 0.000 0.552 300 K N 0.976 121.285 120.400 -0.151 0.000 2.484 300 K HA -0.004 4.305 4.320 -0.018 0.000 0.280 300 K C -0.159 176.192 176.600 -0.415 0.000 1.013 300 K CA 0.044 56.153 56.287 -0.297 0.000 1.029 300 K CB 0.327 32.586 32.500 -0.401 0.000 0.902 300 K HN 0.495 nan 8.250 nan 0.000 0.481 301 K N 4.755 124.955 120.400 -0.332 0.000 2.211 301 K HA 0.130 4.440 4.320 -0.018 0.000 0.275 301 K C -1.332 175.108 176.600 -0.267 0.000 1.024 301 K CA -0.327 55.828 56.287 -0.219 0.000 0.887 301 K CB 0.459 32.901 32.500 -0.098 0.000 1.084 301 K HN 0.406 nan 8.250 nan 0.000 0.463 302 Y N 0.545 120.873 120.300 0.047 0.000 2.419 302 Y HA 0.310 4.851 4.550 -0.015 0.000 0.328 302 Y C 1.150 177.091 175.900 0.068 0.000 1.162 302 Y CA -0.472 57.661 58.100 0.056 0.000 1.174 302 Y CB 1.775 40.273 38.460 0.064 0.000 1.228 302 Y HN 0.683 nan 8.280 nan 0.000 0.473 303 A N 1.980 124.954 122.820 0.257 0.000 2.235 303 A HA -0.042 4.267 4.320 -0.018 0.000 0.208 303 A C 1.968 179.653 177.584 0.169 0.000 1.172 303 A CA 0.534 52.669 52.037 0.163 0.000 0.786 303 A CB -0.649 18.436 19.000 0.143 0.000 0.804 303 A HN 0.855 nan 8.150 nan 0.000 0.479 304 R N 0.468 121.101 120.500 0.222 0.000 2.280 304 R HA -0.102 4.227 4.340 -0.018 0.000 0.207 304 R C 0.513 177.018 176.300 0.342 0.000 1.043 304 R CA 1.346 57.593 56.100 0.245 0.000 1.006 304 R CB -0.536 29.889 30.300 0.208 0.000 0.885 304 R HN 0.422 nan 8.270 nan 0.000 0.467 305 D N 0.926 121.511 120.400 0.309 0.000 2.352 305 D HA 0.021 4.650 4.640 -0.018 0.000 0.232 305 D C 0.388 176.654 176.300 -0.058 0.000 1.055 305 D CA 0.140 54.264 54.000 0.206 0.000 0.891 305 D CB -0.065 40.881 40.800 0.243 0.000 0.897 305 D HN 0.343 nan 8.370 nan 0.000 0.529 306 I N 0.118 120.647 120.570 -0.068 0.000 2.530 306 I HA 0.329 4.488 4.170 -0.018 0.000 0.297 306 I C -0.719 175.289 176.117 -0.182 0.000 1.011 306 I CA -1.240 59.895 61.300 -0.275 0.000 1.107 306 I CB 2.598 40.426 38.000 -0.287 0.000 1.285 306 I HN -0.301 nan 8.210 nan 0.000 0.436 307 V N 5.944 125.660 119.914 -0.329 0.000 2.531 307 V HA 0.377 4.486 4.120 -0.018 0.000 0.301 307 V C -1.008 174.917 176.094 -0.280 0.000 1.034 307 V CA -0.732 61.484 62.300 -0.140 0.000 0.865 307 V CB 1.539 33.349 31.823 -0.021 0.000 0.995 307 V HN 0.423 nan 8.190 nan 0.000 0.424 308 Y N 2.184 122.449 120.300 -0.058 0.000 2.361 308 Y HA 0.771 5.310 4.550 -0.018 0.000 0.332 308 Y C 0.811 176.600 175.900 -0.184 0.000 1.101 308 Y CA -0.006 58.011 58.100 -0.138 0.000 1.137 308 Y CB 2.254 40.650 38.460 -0.107 0.000 1.207 308 Y HN 0.771 nan 8.280 nan 0.000 0.463 309 G N 0.629 109.243 108.800 -0.309 0.000 2.672 309 G HA2 0.560 4.509 3.960 -0.018 0.000 0.292 309 G HA3 0.560 4.509 3.960 -0.018 0.000 0.292 309 G C -1.540 173.043 174.900 -0.528 0.000 1.375 309 G CA -0.860 43.769 45.100 -0.785 0.000 0.890 309 G HN 0.375 nan 8.290 nan 0.000 0.476 310 T N 0.721 115.030 114.554 -0.407 0.000 2.807 310 T HA 0.577 4.916 4.350 -0.018 0.000 0.279 310 T C -0.134 174.396 174.700 -0.284 0.000 0.993 310 T CA -0.129 61.791 62.100 -0.301 0.000 0.970 310 T CB 1.157 69.897 68.868 -0.213 0.000 0.950 310 T HN 0.707 nan 8.240 nan 0.000 0.441 311 I N -0.453 119.924 120.570 -0.321 0.000 3.133 311 I HA 0.772 4.931 4.170 -0.018 0.000 0.311 311 I C -1.524 174.279 176.117 -0.524 0.000 1.072 311 I CA -1.769 59.422 61.300 -0.181 0.000 1.015 311 I CB 0.886 38.898 38.000 0.019 0.000 1.233 311 I HN 0.471 nan 8.210 nan 0.000 0.473 312 Y N 1.934 122.203 120.300 -0.051 0.000 2.361 312 Y HA 0.638 5.177 4.550 -0.019 0.000 0.337 312 Y C -0.593 175.187 175.900 -0.201 0.000 0.965 312 Y CA -0.796 57.241 58.100 -0.105 0.000 1.091 312 Y CB 1.707 40.131 38.460 -0.061 0.000 1.182 312 Y HN 0.398 nan 8.280 nan 0.000 0.450 313 L N 3.173 124.250 121.223 -0.244 0.000 2.410 313 L HA 0.319 4.648 4.340 -0.018 0.000 0.273 313 L C 1.244 177.966 176.870 -0.247 0.000 1.152 313 L CA 0.205 54.801 54.840 -0.406 0.000 0.855 313 L CB 0.325 41.967 42.059 -0.694 0.000 1.129 313 L HN 1.070 nan 8.230 nan 0.000 0.463 314 G N 2.335 111.011 108.800 -0.207 0.000 2.187 314 G HA2 -0.248 3.701 3.960 -0.018 0.000 0.261 314 G HA3 -0.248 3.701 3.960 -0.018 0.000 0.261 314 G C 0.973 175.829 174.900 -0.074 0.000 1.000 314 G CA 0.625 45.646 45.100 -0.131 0.000 0.718 314 G HN 1.428 nan 8.290 nan 0.000 0.519 315 G N -1.255 107.522 108.800 -0.039 0.000 2.166 315 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.260 315 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.260 315 G C 0.353 175.236 174.900 -0.028 0.000 0.986 315 G CA 1.201 46.296 45.100 -0.008 0.000 0.683 315 G HN 1.009 nan 8.290 nan 0.000 0.527 316 K N 0.580 120.969 120.400 -0.020 0.000 2.258 316 K HA 0.309 4.618 4.320 -0.018 0.000 0.284 316 K C -1.251 175.353 176.600 0.006 0.000 1.051 316 K CA -1.458 54.813 56.287 -0.026 0.000 0.923 316 K CB 1.946 34.423 32.500 -0.038 0.000 1.046 316 K HN 0.011 nan 8.250 nan 0.000 0.474 317 P HA -0.162 nan 4.420 nan 0.000 0.225 317 P C 0.120 177.467 177.300 0.078 0.000 1.148 317 P CA 1.192 64.193 63.100 -0.165 0.000 0.779 317 P CB 0.172 31.767 31.700 -0.175 0.000 0.780 318 D N -1.116 119.346 120.400 0.103 0.000 2.358 318 D HA -0.016 4.613 4.640 -0.018 0.000 0.224 318 D C 0.492 176.916 176.300 0.206 0.000 1.123 318 D CA 0.016 54.106 54.000 0.150 0.000 0.833 318 D CB -0.483 40.375 40.800 0.097 0.000 0.946 318 D HN 0.201 nan 8.370 nan 0.000 0.505 319 Q N 1.248 121.176 119.800 0.213 0.000 2.656 319 Q HA 0.242 4.571 4.340 -0.018 0.000 0.389 319 Q C -2.510 173.513 176.000 0.038 0.000 0.883 319 Q CA -1.643 54.204 55.803 0.074 0.000 1.056 319 Q CB 1.821 30.410 28.738 -0.248 0.000 1.391 319 Q HN 0.240 nan 8.270 nan 0.000 0.399 320 P HA 0.195 nan 4.420 nan 0.000 0.271 320 P C -0.873 176.390 177.300 -0.062 0.000 1.218 320 P CA 0.113 63.034 63.100 -0.298 0.000 0.780 320 P CB 1.401 32.995 31.700 -0.177 0.000 0.901 321 A N 2.588 125.310 122.820 -0.164 0.000 2.539 321 A HA 0.555 4.865 4.320 -0.018 0.000 0.296 321 A C -0.921 176.663 177.584 0.000 0.000 1.073 321 A CA -0.708 51.384 52.037 0.091 0.000 0.700 321 A CB 1.412 20.546 19.000 0.223 0.000 1.296 321 A HN 0.284 nan 8.150 nan 0.000 0.405 322 V N 2.281 122.235 119.914 0.066 0.000 2.465 322 V HA 0.358 4.468 4.120 -0.018 0.000 0.279 322 V C 0.007 176.037 176.094 -0.107 0.000 1.045 322 V CA -0.187 62.091 62.300 -0.036 0.000 0.938 322 V CB 1.326 33.151 31.823 0.004 0.000 0.986 322 V HN 0.717 nan 8.190 nan 0.000 0.467 323 I N 5.476 125.890 120.570 -0.259 0.000 2.328 323 I HA 0.433 4.592 4.170 -0.018 0.000 0.287 323 I C 0.030 175.910 176.117 -0.394 0.000 1.012 323 I CA -0.455 60.551 61.300 -0.490 0.000 1.195 323 I CB 0.536 38.218 38.000 -0.531 0.000 1.350 323 I HN 0.613 nan 8.210 nan 0.000 0.464 324 K N 6.167 126.316 120.400 -0.418 0.000 2.263 324 K HA 0.421 4.730 4.320 -0.018 0.000 0.272 324 K C -1.000 175.271 176.600 -0.548 0.000 1.033 324 K CA -0.357 55.608 56.287 -0.537 0.000 0.884 324 K CB 1.086 33.282 32.500 -0.505 0.000 1.107 324 K HN 0.555 nan 8.250 nan 0.000 0.460 325 T N 2.884 117.055 114.554 -0.639 0.000 2.794 325 T HA 0.313 4.653 4.350 -0.018 0.000 0.280 325 T C -0.823 173.280 174.700 -0.995 0.000 0.987 325 T CA -0.468 61.152 62.100 -0.799 0.000 0.993 325 T CB 1.568 69.900 68.868 -0.893 0.000 0.939 325 T HN 0.492 nan 8.240 nan 0.000 0.449 326 T N 3.381 117.327 114.554 -1.013 0.000 2.848 326 T HA 0.582 4.921 4.350 -0.018 0.000 0.285 326 T C -0.912 173.232 174.700 -0.927 0.000 0.995 326 T CA -0.557 61.021 62.100 -0.870 0.000 0.970 326 T CB 0.542 69.113 68.868 -0.495 0.000 0.976 326 T HN 0.315 nan 8.240 nan 0.000 0.441 327 F N 2.523 122.248 119.950 -0.375 0.000 2.420 327 F HA 0.423 4.942 4.527 -0.013 0.000 0.342 327 F C 1.071 176.797 175.800 -0.123 0.000 1.113 327 F CA -1.225 56.573 58.000 -0.337 0.000 1.059 327 F CB 0.570 39.187 39.000 -0.638 0.000 1.128 327 F HN 0.492 nan 8.300 nan 0.000 0.475 328 N N 1.814 120.595 118.700 0.134 0.000 2.740 328 N HA -0.194 4.536 4.740 -0.018 0.000 0.248 328 N C 0.369 175.917 175.510 0.063 0.000 1.062 328 N CA 0.513 53.649 53.050 0.144 0.000 0.704 328 N CB -0.780 37.846 38.487 0.232 0.000 0.968 328 N HN 0.632 nan 8.380 nan 0.000 0.547 329 Q N -0.716 119.082 119.800 -0.004 0.000 2.217 329 Q HA 0.136 4.465 4.340 -0.018 0.000 0.217 329 Q C -0.078 175.899 176.000 -0.038 0.000 0.844 329 Q CA 0.245 56.031 55.803 -0.028 0.000 0.957 329 Q CB 0.841 29.541 28.738 -0.065 0.000 1.127 329 Q HN 0.377 nan 8.270 nan 0.000 0.503 330 E N 1.722 121.902 120.200 -0.034 0.000 2.242 330 E HA 0.218 4.558 4.350 -0.018 0.000 0.275 330 E C 0.287 176.874 176.600 -0.022 0.000 1.002 330 E CA -0.118 56.260 56.400 -0.037 0.000 0.841 330 E CB 1.408 31.079 29.700 -0.049 0.000 1.109 330 E HN 0.096 nan 8.360 nan 0.000 0.394 331 T N -2.551 111.988 114.554 -0.025 0.000 2.824 331 T HA 0.494 4.833 4.350 -0.018 0.000 0.277 331 T C 1.021 175.710 174.700 -0.018 0.000 0.975 331 T CA -0.059 62.030 62.100 -0.019 0.000 0.966 331 T CB 1.091 69.948 68.868 -0.019 0.000 1.054 331 T HN 0.645 nan 8.240 nan 0.000 0.533 332 G N -0.463 108.329 108.800 -0.013 0.000 2.147 332 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.244 332 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.244 332 G C 0.328 175.227 174.900 -0.003 0.000 1.005 332 G CA 0.247 45.341 45.100 -0.010 0.000 0.713 332 G HN 2.041 nan 8.290 nan 0.000 0.515 333 C N -3.706 115.595 119.300 0.002 0.000 3.306 333 C HA 0.828 5.277 4.460 -0.018 0.000 0.335 333 C C 0.889 175.880 174.990 0.002 0.000 1.382 333 C CA -0.253 58.780 59.018 0.026 0.000 1.254 333 C CB 1.647 29.412 27.740 0.041 0.000 1.555 333 C HN 0.065 nan 8.230 nan 0.000 0.463 334 E N -0.259 119.944 120.200 0.006 0.000 2.140 334 E HA 0.195 4.534 4.350 -0.018 0.000 0.191 334 E C -0.516 175.862 176.600 -0.369 0.000 0.973 334 E CA 1.347 57.626 56.400 -0.201 0.000 0.829 334 E CB 0.109 29.660 29.700 -0.248 0.000 0.781 334 E HN 0.761 nan 8.360 nan 0.000 0.466 335 Y N -0.877 119.539 120.300 0.194 0.000 2.581 335 Y HA 0.378 4.916 4.550 -0.019 0.000 0.345 335 Y C -0.081 175.991 175.900 0.286 0.000 1.036 335 Y CA -1.057 57.182 58.100 0.232 0.000 1.042 335 Y CB 2.090 40.703 38.460 0.256 0.000 1.289 335 Y HN -0.227 nan 8.280 nan 0.000 0.471 336 S N 0.991 116.931 115.700 0.399 0.000 2.550 336 S HA 0.834 5.293 4.470 -0.018 0.000 0.270 336 S C -1.634 173.062 174.600 0.159 0.000 1.145 336 S CA -0.780 57.562 58.200 0.236 0.000 0.852 336 S CB 1.461 64.689 63.200 0.046 0.000 1.119 336 S HN 0.550 nan 8.310 nan 0.000 0.465 337 I N 1.810 122.409 120.570 0.048 0.000 2.447 337 I HA 0.455 4.614 4.170 -0.018 0.000 0.287 337 I C -0.714 175.117 176.117 -0.476 0.000 1.023 337 I CA -0.398 60.768 61.300 -0.223 0.000 1.083 337 I CB 2.415 40.361 38.000 -0.090 0.000 1.245 337 I HN 0.674 nan 8.210 nan 0.000 0.434 338 T N 5.824 119.982 114.554 -0.659 0.000 2.807 338 T HA 0.575 4.914 4.350 -0.018 0.000 0.279 338 T C -0.736 173.499 174.700 -0.776 0.000 0.993 338 T CA -0.384 61.381 62.100 -0.559 0.000 0.970 338 T CB 0.846 69.500 68.868 -0.356 0.000 0.950 338 T HN 0.089 nan 8.240 nan 0.000 0.441 339 F N 2.754 122.591 119.950 -0.188 0.000 2.402 339 F HA 0.469 4.984 4.527 -0.019 0.000 0.355 339 F C 0.504 176.124 175.800 -0.301 0.000 1.123 339 F CA -1.222 56.600 58.000 -0.296 0.000 1.021 339 F CB 1.023 39.937 39.000 -0.144 0.000 1.160 339 F HN 0.417 nan 8.300 nan 0.000 0.451 340 N N 2.984 121.509 118.700 -0.291 0.000 2.424 340 N HA 0.503 5.232 4.740 -0.018 0.000 0.271 340 N C -1.606 173.638 175.510 -0.444 0.000 0.985 340 N CA -0.295 52.590 53.050 -0.275 0.000 0.921 340 N CB 0.641 38.985 38.487 -0.238 0.000 1.149 340 N HN 0.266 nan 8.380 nan 0.000 0.492 341 F N 2.047 121.732 119.950 -0.442 0.000 2.427 341 F HA 0.506 5.023 4.527 -0.017 0.000 0.346 341 F C 0.576 176.189 175.800 -0.311 0.000 1.120 341 F CA -0.363 57.392 58.000 -0.409 0.000 1.033 341 F CB 1.570 40.084 39.000 -0.811 0.000 1.126 341 F HN 0.473 nan 8.300 nan 0.000 0.462 342 S N 2.403 118.190 115.700 0.146 0.000 2.607 342 S HA 0.828 5.287 4.470 -0.018 0.000 0.273 342 S C -1.679 173.135 174.600 0.358 0.000 1.148 342 S CA -0.943 57.294 58.200 0.062 0.000 0.833 342 S CB 1.745 64.870 63.200 -0.125 0.000 1.130 342 S HN 0.738 nan 8.310 nan 0.000 0.470 343 W N -0.019 121.338 121.300 0.096 0.000 3.167 343 W HA 0.726 5.375 4.660 -0.019 0.000 0.324 343 W C 0.141 176.665 176.519 0.008 0.000 1.230 343 W CA -0.333 57.069 57.345 0.095 0.000 1.184 343 W CB 0.911 30.529 29.460 0.262 0.000 1.414 343 W HN 0.770 nan 8.180 nan 0.000 0.551 344 S N -0.527 115.238 115.700 0.107 0.000 2.524 344 S HA 0.275 4.734 4.470 -0.018 0.000 0.222 344 S C 0.350 174.920 174.600 -0.050 0.000 1.040 344 S CA -0.336 57.849 58.200 -0.025 0.000 0.915 344 S CB -0.054 63.127 63.200 -0.032 0.000 0.831 344 S HN 0.439 nan 8.310 nan 0.000 0.492 345 K N 1.927 122.260 120.400 -0.112 0.000 2.219 345 K HA 0.323 4.632 4.320 -0.018 0.000 0.258 345 K C -0.645 175.745 176.600 -0.349 0.000 1.008 345 K CA 0.092 56.192 56.287 -0.310 0.000 0.928 345 K CB 0.293 32.468 32.500 -0.541 0.000 0.983 345 K HN 0.018 nan 8.250 nan 0.000 0.484 346 T N 2.834 117.237 114.554 -0.251 0.000 2.997 346 T HA 0.179 4.518 4.350 -0.018 0.000 0.311 346 T C -0.840 173.814 174.700 -0.076 0.000 1.079 346 T CA -0.311 61.732 62.100 -0.095 0.000 0.982 346 T CB -0.370 68.487 68.868 -0.018 0.000 1.032 346 T HN 0.199 nan 8.240 nan 0.000 0.581 347 Y N 2.017 122.407 120.300 0.151 0.000 2.304 347 Y HA 0.371 4.910 4.550 -0.018 0.000 0.328 347 Y C 0.856 176.788 175.900 0.053 0.000 1.123 347 Y CA -1.533 56.599 58.100 0.055 0.000 1.218 347 Y CB 0.727 39.159 38.460 -0.047 0.000 1.207 347 Y HN 0.516 nan 8.280 nan 0.000 0.495 348 E N 3.684 124.003 120.200 0.198 0.000 2.186 348 E HA 0.268 4.607 4.350 -0.018 0.000 0.255 348 E C -0.911 175.723 176.600 0.057 0.000 0.881 348 E CA -0.483 55.982 56.400 0.108 0.000 0.752 348 E CB 0.131 29.879 29.700 0.080 0.000 1.176 348 E HN 0.671 nan 8.360 nan 0.000 0.421 349 N N 2.094 120.814 118.700 0.033 0.000 2.746 349 N HA -0.135 4.594 4.740 -0.018 0.000 0.250 349 N C -1.376 174.095 175.510 -0.065 0.000 1.055 349 N CA 0.687 53.727 53.050 -0.017 0.000 0.699 349 N CB -1.175 37.303 38.487 -0.014 0.000 0.919 349 N HN 0.187 nan 8.380 nan 0.000 0.548 350 V N 0.350 120.207 119.914 -0.096 0.000 2.384 350 V HA 0.197 4.306 4.120 -0.018 0.000 0.287 350 V C 0.807 176.763 176.094 -0.229 0.000 1.020 350 V CA -0.817 61.362 62.300 -0.202 0.000 0.850 350 V CB 1.978 33.592 31.823 -0.347 0.000 0.987 350 V HN 0.242 nan 8.190 nan 0.000 0.436 351 E N 3.658 123.712 120.200 -0.242 0.000 2.376 351 E HA 0.070 4.409 4.350 -0.018 0.000 0.266 351 E C -0.870 175.599 176.600 -0.218 0.000 1.009 351 E CA -0.350 55.894 56.400 -0.260 0.000 0.902 351 E CB 0.526 30.085 29.700 -0.236 0.000 0.972 351 E HN 0.570 nan 8.360 nan 0.000 0.439 352 F N 5.025 124.834 119.950 -0.234 0.000 2.515 352 F HA 0.116 4.632 4.527 -0.019 0.000 0.353 352 F C -0.468 175.260 175.800 -0.119 0.000 1.213 352 F CA -0.220 57.669 58.000 -0.185 0.000 1.194 352 F CB 0.102 39.023 39.000 -0.132 0.000 1.488 352 F HN 0.391 nan 8.300 nan 0.000 0.619 353 E N 1.743 121.829 120.200 -0.190 0.000 2.304 353 E HA 0.460 4.800 4.350 -0.018 0.000 0.277 353 E C -0.913 175.580 176.600 -0.178 0.000 0.898 353 E CA -0.995 55.355 56.400 -0.083 0.000 0.764 353 E CB 1.375 31.058 29.700 -0.027 0.000 1.216 353 E HN 0.214 nan 8.360 nan 0.000 0.419 354 T N -0.248 114.250 114.554 -0.092 0.000 2.932 354 T HA 0.684 5.023 4.350 -0.018 0.000 0.289 354 T C 0.487 175.199 174.700 0.019 0.000 1.039 354 T CA -0.247 61.807 62.100 -0.075 0.000 1.024 354 T CB 1.252 70.121 68.868 0.002 0.000 1.090 354 T HN 0.729 nan 8.240 nan 0.000 0.496 355 T N 0.556 115.146 114.554 0.059 0.000 2.701 355 T HA 0.427 4.767 4.350 -0.018 0.000 0.303 355 T C 0.362 175.157 174.700 0.158 0.000 1.030 355 T CA -0.692 61.477 62.100 0.115 0.000 1.010 355 T CB 0.113 69.084 68.868 0.172 0.000 1.007 355 T HN 0.656 nan 8.240 nan 0.000 0.532 356 S N 0.369 116.174 115.700 0.175 0.000 2.617 356 S HA 0.670 5.129 4.470 -0.018 0.000 0.283 356 S C -1.109 173.682 174.600 0.318 0.000 1.189 356 S CA -0.643 57.684 58.200 0.212 0.000 1.036 356 S CB 0.582 63.873 63.200 0.152 0.000 1.014 356 S HN 0.632 nan 8.310 nan 0.000 0.522 357 F N 1.340 121.387 119.950 0.161 0.000 2.556 357 F HA 0.527 5.044 4.527 -0.017 0.000 0.314 357 F C -0.447 175.497 175.800 0.241 0.000 1.106 357 F CA -0.365 57.756 58.000 0.201 0.000 0.911 357 F CB 1.589 40.717 39.000 0.213 0.000 1.190 357 F HN 0.439 nan 8.300 nan 0.000 0.448 358 T N 6.936 121.185 114.554 -0.508 0.000 2.855 358 T HA 0.716 5.055 4.350 -0.018 0.000 0.281 358 T C -1.049 173.217 174.700 -0.724 0.000 1.007 358 T CA -0.177 61.639 62.100 -0.474 0.000 1.009 358 T CB 1.057 69.790 68.868 -0.226 0.000 0.983 358 T HN 0.486 nan 8.240 nan 0.000 0.455 359 F N -0.505 119.199 119.950 -0.409 0.000 2.923 359 F HA 0.877 5.393 4.527 -0.019 0.000 0.323 359 F C -0.492 175.316 175.800 0.014 0.000 1.189 359 F CA -1.292 56.603 58.000 -0.176 0.000 0.930 359 F CB 1.012 40.009 39.000 -0.005 0.000 1.414 359 F HN 0.580 nan 8.300 nan 0.000 0.496 360 S N -0.250 115.600 115.700 0.249 0.000 2.651 360 S HA 0.882 5.341 4.470 -0.018 0.000 0.279 360 S C -1.716 173.077 174.600 0.321 0.000 1.148 360 S CA -0.521 57.728 58.200 0.082 0.000 0.837 360 S CB 2.207 65.382 63.200 -0.041 0.000 1.138 360 S HN 1.627 nan 8.310 nan 0.000 0.478 361 Y N -1.357 118.967 120.300 0.040 0.000 2.638 361 Y HA 0.742 5.282 4.550 -0.017 0.000 0.335 361 Y C -1.279 174.607 175.900 -0.023 0.000 1.155 361 Y CA -1.627 56.437 58.100 -0.060 0.000 1.046 361 Y CB 0.517 38.596 38.460 -0.635 0.000 1.303 361 Y HN 0.695 nan 8.280 nan 0.000 0.460 362 I N 3.012 123.734 120.570 0.253 0.000 2.471 362 I HA 0.487 4.646 4.170 -0.018 0.000 0.286 362 I C 0.492 176.667 176.117 0.097 0.000 1.079 362 I CA -0.399 60.941 61.300 0.067 0.000 1.398 362 I CB 0.971 38.948 38.000 -0.038 0.000 1.403 362 I HN 0.829 nan 8.210 nan 0.000 0.530 363 A N 4.889 127.676 122.820 -0.055 0.000 2.340 363 A HA 0.190 4.499 4.320 -0.018 0.000 0.268 363 A C 0.909 178.476 177.584 -0.029 0.000 1.100 363 A CA -0.412 51.590 52.037 -0.058 0.000 0.803 363 A CB 0.961 19.844 19.000 -0.196 0.000 1.043 363 A HN 0.770 nan 8.150 nan 0.000 0.488 364 Q N 0.737 120.530 119.800 -0.011 0.000 2.084 364 Q HA -0.121 4.208 4.340 -0.018 0.000 0.202 364 Q C 0.569 176.565 176.000 -0.005 0.000 0.978 364 Q CA 2.411 58.223 55.803 0.015 0.000 0.844 364 Q CB -0.066 28.674 28.738 0.003 0.000 0.898 364 Q HN 0.888 nan 8.270 nan 0.000 0.426 365 E N 0.000 120.175 120.200 -0.042 0.000 2.725 365 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 365 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 365 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440