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 2cjr_1_D DATA FIRST_RESID 251 DATA SEQUENCE SAAEASKKPR QKRTATKQYN VTQAFGRRGP EQTQGNFGDQ DLIRQGTDYK DATA SEQUENCE HWPQIAQFAP SASAFFGMSR IGMEVTPSGT WLTYHGAIKL DDKDPQFKDN DATA SEQUENCE VILLNKHIDA YKTFP 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 251 S HA 0.000 nan 4.470 nan 0.000 0.327 251 S C 0.000 174.495 174.600 -0.175 0.000 1.055 251 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 251 S CB 0.000 63.169 63.200 -0.053 0.000 0.593 252 A N 1.141 123.896 122.820 -0.108 0.000 2.272 252 A HA 0.572 4.892 4.320 -0.000 0.000 0.213 252 A C 1.706 179.212 177.584 -0.131 0.000 1.183 252 A CA 1.770 53.743 52.037 -0.108 0.000 0.719 252 A CB -0.818 18.159 19.000 -0.038 0.000 0.771 252 A HN 1.219 nan 8.150 nan 0.000 0.484 253 A N -2.075 120.658 122.820 -0.145 0.000 1.917 253 A HA 0.454 4.774 4.320 -0.000 0.000 0.200 253 A C 1.823 179.311 177.584 -0.159 0.000 1.671 253 A CA 1.415 53.375 52.037 -0.127 0.000 1.034 253 A CB -0.669 18.283 19.000 -0.079 0.000 1.057 253 A HN 0.688 nan 8.150 nan 0.000 0.507 254 E N 0.111 120.217 120.200 -0.157 0.000 2.170 254 E HA -0.242 4.108 4.350 -0.000 0.000 0.229 254 E C 1.936 178.413 176.600 -0.206 0.000 1.074 254 E CA 3.299 59.604 56.400 -0.159 0.000 0.930 254 E CB -1.127 28.483 29.700 -0.149 0.000 0.806 254 E HN 1.563 nan 8.360 nan 0.000 0.478 255 A N -1.705 120.893 122.820 -0.371 0.000 2.390 255 A HA 0.468 4.788 4.320 -0.000 0.000 0.225 255 A C 2.233 179.494 177.584 -0.538 0.000 1.232 255 A CA 1.340 53.127 52.037 -0.417 0.000 0.964 255 A CB 0.156 18.912 19.000 -0.407 0.000 1.064 255 A HN 0.548 nan 8.150 nan 0.000 0.525 256 S N 0.415 115.741 115.700 -0.623 0.000 2.395 256 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 256 S C 2.085 176.612 174.600 -0.123 0.000 1.027 256 S CA 1.847 59.807 58.200 -0.400 0.000 0.965 256 S CB -0.219 62.806 63.200 -0.292 0.000 0.812 256 S HN 0.628 nan 8.310 nan 0.000 0.482 257 K N 1.751 122.082 120.400 -0.116 0.000 2.525 257 K HA 0.190 4.510 4.320 -0.000 0.000 0.192 257 K C 0.651 177.232 176.600 -0.032 0.000 1.029 257 K CA 0.307 56.560 56.287 -0.056 0.000 1.029 257 K CB -0.630 31.836 32.500 -0.056 0.000 0.814 257 K HN 0.521 nan 8.250 nan 0.000 0.503 258 K N 2.000 122.378 120.400 -0.035 0.000 2.489 258 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 258 K C -2.451 174.167 176.600 0.030 0.000 1.000 258 K CA -1.667 54.619 56.287 -0.001 0.000 1.012 258 K CB 0.275 32.779 32.500 0.007 0.000 0.903 258 K HN 0.095 nan 8.250 nan 0.000 0.485 259 P HA -0.084 nan 4.420 nan 0.000 0.266 259 P C 0.646 178.000 177.300 0.089 0.000 1.186 259 P CA 0.194 63.321 63.100 0.046 0.000 0.767 259 P CB 0.481 32.203 31.700 0.036 0.000 0.820 260 R N 3.020 123.587 120.500 0.111 0.000 2.094 260 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 260 R C 2.124 178.561 176.300 0.228 0.000 1.137 260 R CA 2.000 58.215 56.100 0.193 0.000 0.943 260 R CB -0.565 29.853 30.300 0.195 0.000 0.850 260 R HN 0.536 nan 8.270 nan 0.000 0.433 261 Q N 0.007 119.886 119.800 0.131 0.000 2.439 261 Q HA -0.150 4.190 4.340 -0.000 0.000 0.211 261 Q C 0.544 176.581 176.000 0.060 0.000 0.978 261 Q CA 1.306 57.147 55.803 0.064 0.000 0.897 261 Q CB 0.178 28.908 28.738 -0.014 0.000 0.956 261 Q HN 0.287 nan 8.270 nan 0.000 0.483 262 K N 0.817 121.277 120.400 0.100 0.000 2.358 262 K HA 0.240 4.560 4.320 -0.000 0.000 0.200 262 K C 0.386 177.063 176.600 0.129 0.000 1.030 262 K CA -0.117 56.221 56.287 0.085 0.000 1.097 262 K CB 0.935 33.465 32.500 0.049 0.000 0.862 262 K HN 0.244 nan 8.250 nan 0.000 0.534 263 R N 0.891 121.517 120.500 0.209 0.000 2.707 263 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 263 R C 0.523 176.955 176.300 0.220 0.000 1.083 263 R CA 0.185 56.394 56.100 0.181 0.000 1.182 263 R CB 0.339 30.732 30.300 0.156 0.000 1.084 263 R HN -0.136 nan 8.270 nan 0.000 0.528 264 T N -1.162 113.470 114.554 0.131 0.000 2.928 264 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 264 T C -0.957 173.752 174.700 0.015 0.000 1.000 264 T CA -0.729 61.439 62.100 0.114 0.000 0.989 264 T CB 1.409 70.325 68.868 0.080 0.000 1.005 264 T HN 0.651 nan 8.240 nan 0.000 0.442 265 A N 4.151 126.921 122.820 -0.084 0.000 2.354 265 A HA 0.645 4.965 4.320 -0.000 0.000 0.281 265 A C 0.990 178.497 177.584 -0.129 0.000 1.174 265 A CA -0.096 51.832 52.037 -0.181 0.000 0.828 265 A CB -0.142 18.701 19.000 -0.263 0.000 1.099 265 A HN 1.157 nan 8.150 nan 0.000 0.516 266 T N -0.028 114.496 114.554 -0.050 0.000 2.855 266 T HA 0.390 4.740 4.350 -0.000 0.000 0.275 266 T C 1.136 175.816 174.700 -0.032 0.000 1.022 266 T CA -0.122 61.954 62.100 -0.039 0.000 0.977 266 T CB 0.723 69.589 68.868 -0.003 0.000 1.559 266 T HN 0.482 nan 8.240 nan 0.000 0.600 267 K N -0.261 120.133 120.400 -0.011 0.000 2.155 267 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 267 K C 2.200 178.804 176.600 0.007 0.000 1.052 267 K CA 1.025 57.310 56.287 -0.003 0.000 0.948 267 K CB -0.112 32.393 32.500 0.007 0.000 0.728 267 K HN 0.453 nan 8.250 nan 0.000 0.448 268 Q N -1.269 118.546 119.800 0.025 0.000 2.432 268 Q HA 0.002 4.342 4.340 -0.000 0.000 0.205 268 Q C -0.540 175.529 176.000 0.115 0.000 0.945 268 Q CA 0.723 56.553 55.803 0.045 0.000 0.924 268 Q CB 0.329 29.084 28.738 0.028 0.000 1.016 268 Q HN 0.321 nan 8.270 nan 0.000 0.503 269 Y N 1.389 121.640 120.300 -0.081 0.000 2.379 269 Y HA 0.246 4.795 4.550 -0.000 0.000 0.342 269 Y C -1.087 174.725 175.900 -0.146 0.000 1.126 269 Y CA -1.422 56.612 58.100 -0.110 0.000 1.310 269 Y CB 0.395 38.782 38.460 -0.123 0.000 1.115 269 Y HN 0.118 nan 8.280 nan 0.000 0.505 270 N N 0.983 119.509 118.700 -0.290 0.000 2.538 270 N HA 0.203 4.943 4.740 -0.000 0.000 0.292 270 N C 0.489 175.775 175.510 -0.374 0.000 1.262 270 N CA -0.508 52.393 53.050 -0.249 0.000 0.976 270 N CB 0.495 38.900 38.487 -0.137 0.000 1.161 270 N HN 0.214 nan 8.380 nan 0.000 0.598 271 V N -0.555 119.227 119.914 -0.221 0.000 2.490 271 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 271 V C 1.950 177.953 176.094 -0.152 0.000 1.061 271 V CA 2.196 64.405 62.300 -0.152 0.000 1.064 271 V CB -1.108 30.755 31.823 0.068 0.000 0.670 271 V HN 0.822 nan 8.190 nan 0.000 0.461 272 T N -0.788 113.691 114.554 -0.125 0.000 2.770 272 T HA -0.195 4.155 4.350 -0.000 0.000 0.263 272 T C 1.914 176.499 174.700 -0.192 0.000 1.039 272 T CA 1.382 63.429 62.100 -0.088 0.000 1.142 272 T CB -0.192 68.649 68.868 -0.045 0.000 0.868 272 T HN 0.533 nan 8.240 nan 0.000 0.435 273 Q N 0.665 120.277 119.800 -0.314 0.000 2.096 273 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 273 Q C 2.638 178.263 176.000 -0.625 0.000 0.982 273 Q CA 1.568 57.117 55.803 -0.423 0.000 0.850 273 Q CB -0.265 28.177 28.738 -0.493 0.000 0.901 273 Q HN 0.540 nan 8.270 nan 0.000 0.422 274 A N -0.347 121.894 122.820 -0.965 0.000 1.930 274 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 274 A C 1.111 178.305 177.584 -0.649 0.000 1.176 274 A CA 0.955 52.356 52.037 -1.061 0.000 0.632 274 A CB 0.071 18.110 19.000 -1.602 0.000 0.819 274 A HN 0.333 nan 8.150 nan 0.000 0.445 275 F N -1.262 118.621 119.950 -0.112 0.000 2.798 275 F HA 0.469 4.996 4.527 -0.000 0.000 0.328 275 F C 1.142 176.931 175.800 -0.018 0.000 1.098 275 F CA -0.200 57.783 58.000 -0.027 0.000 1.172 275 F CB 0.004 38.998 39.000 -0.010 0.000 1.072 275 F HN 0.419 nan 8.300 nan 0.000 0.555 276 G N 1.182 110.026 108.800 0.074 0.000 2.746 276 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.685 276 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.685 276 G C -0.488 174.434 174.900 0.036 0.000 1.350 276 G CA -1.218 43.912 45.100 0.049 0.000 0.837 276 G HN 0.050 nan 8.290 nan 0.000 0.564 277 R N 0.118 120.617 120.500 -0.002 0.000 2.641 277 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 277 R C 1.072 177.316 176.300 -0.093 0.000 1.074 277 R CA -0.441 55.640 56.100 -0.032 0.000 1.133 277 R CB 0.409 30.681 30.300 -0.047 0.000 1.029 277 R HN 0.597 nan 8.270 nan 0.000 0.488 278 R N -0.291 120.118 120.500 -0.153 0.000 2.643 278 R HA 0.410 4.750 4.340 -0.000 0.000 0.270 278 R C 0.353 176.205 176.300 -0.746 0.000 1.061 278 R CA 1.013 56.902 56.100 -0.352 0.000 1.107 278 R CB 0.730 30.859 30.300 -0.285 0.000 0.999 278 R HN 0.889 nan 8.270 nan 0.000 0.460 279 G N 1.965 110.189 108.800 -0.960 0.000 2.322 279 G HA2 0.157 4.117 3.960 -0.000 0.000 0.295 279 G HA3 0.157 4.117 3.960 -0.000 0.000 0.295 279 G C -2.554 172.122 174.900 -0.375 0.000 1.369 279 G CA -0.795 43.745 45.100 -0.933 0.000 0.821 279 G HN 0.434 nan 8.290 nan 0.000 0.536 280 P HA 0.137 nan 4.420 nan 0.000 0.226 280 P C 0.141 177.425 177.300 -0.026 0.000 1.161 280 P CA 0.587 63.703 63.100 0.026 0.000 0.804 280 P CB 0.285 32.025 31.700 0.067 0.000 0.829 281 E N 1.218 121.382 120.200 -0.061 0.000 2.376 281 E HA 0.003 4.353 4.350 -0.000 0.000 0.266 281 E C 1.373 177.928 176.600 -0.076 0.000 1.009 281 E CA -0.044 56.319 56.400 -0.062 0.000 0.902 281 E CB 0.326 29.989 29.700 -0.062 0.000 0.972 281 E HN 0.116 nan 8.360 nan 0.000 0.439 282 Q N 1.174 120.923 119.800 -0.085 0.000 2.534 282 Q HA -0.148 4.192 4.340 -0.000 0.000 0.218 282 Q C 1.285 177.201 176.000 -0.140 0.000 0.989 282 Q CA 1.594 57.330 55.803 -0.112 0.000 0.903 282 Q CB -0.533 28.126 28.738 -0.132 0.000 0.942 282 Q HN 0.634 nan 8.270 nan 0.000 0.501 283 T N -3.992 110.486 114.554 -0.126 0.000 3.040 283 T HA 0.169 4.518 4.350 -0.000 0.000 0.250 283 T C 0.657 175.320 174.700 -0.061 0.000 1.058 283 T CA -0.076 61.944 62.100 -0.133 0.000 0.988 283 T CB 0.402 69.193 68.868 -0.129 0.000 0.993 283 T HN 0.113 nan 8.240 nan 0.000 0.519 284 Q N 0.808 120.569 119.800 -0.064 0.000 2.306 284 Q HA 0.612 4.952 4.340 -0.000 0.000 0.265 284 Q C 0.230 176.208 176.000 -0.037 0.000 1.022 284 Q CA -1.109 54.665 55.803 -0.050 0.000 0.853 284 Q CB 1.807 30.485 28.738 -0.101 0.000 1.327 284 Q HN 0.417 nan 8.270 nan 0.000 0.449 285 G N 0.338 109.134 108.800 -0.007 0.000 2.636 285 G HA2 0.071 4.031 3.960 -0.000 0.000 0.246 285 G HA3 0.071 4.031 3.960 -0.000 0.000 0.246 285 G C 0.177 175.091 174.900 0.023 0.000 1.216 285 G CA -0.223 44.894 45.100 0.028 0.000 0.854 285 G HN 0.974 nan 8.290 nan 0.000 0.572 286 N N -0.988 117.785 118.700 0.122 0.000 2.113 286 N HA 0.103 4.842 4.740 -0.000 0.000 0.223 286 N C -0.250 175.420 175.510 0.267 0.000 1.310 286 N CA -0.519 52.653 53.050 0.203 0.000 0.896 286 N CB 0.438 39.065 38.487 0.232 0.000 1.097 286 N HN 0.339 nan 8.380 nan 0.000 0.507 287 F N 2.182 122.194 119.950 0.103 0.000 2.410 287 F HA 0.534 5.061 4.527 -0.000 0.000 0.348 287 F C 0.540 176.421 175.800 0.135 0.000 1.106 287 F CA 0.803 58.875 58.000 0.120 0.000 1.163 287 F CB 1.163 40.222 39.000 0.098 0.000 1.129 287 F HN 0.221 nan 8.300 nan 0.000 0.516 288 G N 5.003 113.656 108.800 -0.244 0.000 3.313 288 G HA2 0.087 4.047 3.960 -0.000 0.000 0.659 288 G HA3 0.087 4.047 3.960 -0.000 0.000 0.659 288 G C -1.614 173.414 174.900 0.214 0.000 1.286 288 G CA -0.729 44.347 45.100 -0.039 0.000 1.077 288 G HN 0.892 nan 8.290 nan 0.000 0.551 289 D N 1.297 121.904 120.400 0.345 0.000 2.377 289 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 289 D C 1.519 177.976 176.300 0.262 0.000 1.196 289 D CA -0.360 53.885 54.000 0.409 0.000 0.962 289 D CB 0.662 41.567 40.800 0.176 0.000 1.127 289 D HN 0.503 nan 8.370 nan 0.000 0.471 290 Q N -0.340 119.379 119.800 -0.136 0.000 2.197 290 Q HA -0.229 4.111 4.340 -0.000 0.000 0.207 290 Q C 1.169 177.104 176.000 -0.107 0.000 0.984 290 Q CA 1.985 57.569 55.803 -0.364 0.000 0.869 290 Q CB -0.192 28.169 28.738 -0.628 0.000 0.906 290 Q HN 0.631 nan 8.270 nan 0.000 0.426 291 D N 0.067 120.442 120.400 -0.042 0.000 2.123 291 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 291 D C 1.599 177.869 176.300 -0.049 0.000 0.976 291 D CA 0.463 54.474 54.000 0.018 0.000 0.831 291 D CB 0.127 41.008 40.800 0.136 0.000 0.974 291 D HN 0.109 nan 8.370 nan 0.000 0.469 292 L N 0.216 121.307 121.223 -0.220 0.000 2.395 292 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 292 L C 1.384 178.183 176.870 -0.118 0.000 1.130 292 L CA 0.995 55.595 54.840 -0.401 0.000 0.826 292 L CB -0.255 41.368 42.059 -0.727 0.000 0.941 292 L HN 0.079 nan 8.230 nan 0.000 0.451 293 I N -0.387 120.168 120.570 -0.025 0.000 2.252 293 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 293 I C 2.648 178.752 176.117 -0.022 0.000 1.102 293 I CA 1.229 62.539 61.300 0.017 0.000 1.385 293 I CB -1.207 36.837 38.000 0.074 0.000 1.064 293 I HN 0.397 nan 8.210 nan 0.000 0.414 294 R N 0.409 120.896 120.500 -0.020 0.000 2.100 294 R HA -0.028 4.312 4.340 -0.000 0.000 0.220 294 R C 1.875 178.167 176.300 -0.013 0.000 1.091 294 R CA 0.779 56.868 56.100 -0.019 0.000 0.986 294 R CB 0.206 30.500 30.300 -0.009 0.000 0.888 294 R HN 0.470 nan 8.270 nan 0.000 0.444 295 Q N -0.921 118.885 119.800 0.011 0.000 2.247 295 Q HA 0.209 4.549 4.340 -0.000 0.000 0.211 295 Q C 0.887 176.874 176.000 -0.021 0.000 0.861 295 Q CA 0.196 56.017 55.803 0.029 0.000 0.949 295 Q CB 1.288 30.096 28.738 0.118 0.000 1.115 295 Q HN 0.376 nan 8.270 nan 0.000 0.507 296 G N 2.071 110.819 108.800 -0.087 0.000 2.652 296 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.318 296 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.318 296 G C 0.979 175.662 174.900 -0.362 0.000 1.295 296 G CA 1.326 46.291 45.100 -0.225 0.000 0.999 296 G HN 0.437 nan 8.290 nan 0.000 0.548 297 T N -1.788 112.477 114.554 -0.481 0.000 3.072 297 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 297 T C 1.404 176.017 174.700 -0.145 0.000 1.127 297 T CA 1.852 63.554 62.100 -0.663 0.000 1.107 297 T CB -0.044 68.544 68.868 -0.467 0.000 0.910 297 T HN 0.463 nan 8.240 nan 0.000 0.513 298 D N 0.248 120.622 120.400 -0.042 0.000 2.363 298 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 298 D C 0.367 176.747 176.300 0.133 0.000 1.020 298 D CA -0.037 53.993 54.000 0.051 0.000 0.892 298 D CB -0.439 40.381 40.800 0.032 0.000 0.900 298 D HN 0.510 nan 8.370 nan 0.000 0.531 299 Y N 2.505 122.840 120.300 0.058 0.000 2.811 299 Y HA -0.124 4.426 4.550 -0.000 0.000 0.334 299 Y C 1.602 177.598 175.900 0.161 0.000 1.247 299 Y CA -0.330 57.856 58.100 0.142 0.000 1.526 299 Y CB 0.856 39.440 38.460 0.208 0.000 1.284 299 Y HN -0.312 nan 8.280 nan 0.000 0.586 300 K N 3.077 123.295 120.400 -0.303 0.000 2.280 300 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 300 K C 0.369 176.617 176.600 -0.588 0.000 1.047 300 K CA 2.020 58.066 56.287 -0.402 0.000 0.942 300 K CB -0.262 31.979 32.500 -0.432 0.000 0.739 300 K HN 0.890 nan 8.250 nan 0.000 0.457 301 H N -1.827 116.952 119.070 -0.484 0.000 2.486 301 H HA 0.138 4.694 4.556 -0.000 0.000 0.284 301 H C 0.621 176.054 175.328 0.175 0.000 1.103 301 H CA -0.306 55.640 56.048 -0.170 0.000 1.089 301 H CB -0.178 29.481 29.762 -0.171 0.000 1.603 301 H HN 0.240 nan 8.280 nan 0.000 0.557 302 W N 2.544 123.965 121.300 0.202 0.000 2.318 302 W HA -0.132 4.528 4.660 0.000 0.000 0.313 302 W C -1.382 175.251 176.519 0.190 0.000 1.221 302 W CA 1.091 58.615 57.345 0.299 0.000 1.266 302 W CB -0.884 28.718 29.460 0.236 0.000 1.150 302 W HN 0.247 nan 8.180 nan 0.000 0.496 303 P HA -0.253 nan 4.420 nan 0.000 0.216 303 P C 1.536 178.750 177.300 -0.143 0.000 1.150 303 P CA 2.224 65.266 63.100 -0.098 0.000 0.843 303 P CB -0.536 31.165 31.700 0.001 0.000 0.787 304 Q N -1.060 118.733 119.800 -0.012 0.000 2.297 304 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 304 Q C 1.806 177.881 176.000 0.125 0.000 0.962 304 Q CA 0.795 56.626 55.803 0.047 0.000 0.879 304 Q CB -0.173 28.659 28.738 0.157 0.000 0.947 304 Q HN 0.182 nan 8.270 nan 0.000 0.462 305 I N 0.031 120.616 120.570 0.025 0.000 2.339 305 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 305 I C 2.270 178.239 176.117 -0.247 0.000 1.096 305 I CA 0.981 62.287 61.300 0.011 0.000 1.408 305 I CB -1.019 36.943 38.000 -0.063 0.000 1.092 305 I HN 0.191 nan 8.210 nan 0.000 0.423 306 A N 1.263 123.651 122.820 -0.721 0.000 2.024 306 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 306 A C 2.206 179.585 177.584 -0.341 0.000 1.164 306 A CA 1.743 53.358 52.037 -0.703 0.000 0.643 306 A CB -0.831 17.663 19.000 -0.843 0.000 0.806 306 A HN 0.696 nan 8.150 nan 0.000 0.451 307 Q N -1.632 117.947 119.800 -0.369 0.000 2.364 307 Q HA -0.100 4.240 4.340 -0.000 0.000 0.209 307 Q C 0.943 176.630 176.000 -0.521 0.000 0.977 307 Q CA 1.511 57.040 55.803 -0.458 0.000 0.885 307 Q CB -0.449 27.928 28.738 -0.602 0.000 0.941 307 Q HN 0.627 nan 8.270 nan 0.000 0.464 308 F N 0.803 120.680 119.950 -0.122 0.000 2.695 308 F HA 0.432 4.959 4.527 -0.000 0.000 0.303 308 F C 0.982 176.726 175.800 -0.094 0.000 1.091 308 F CA -0.379 57.569 58.000 -0.086 0.000 1.300 308 F CB 0.209 39.161 39.000 -0.080 0.000 1.071 308 F HN 0.048 nan 8.300 nan 0.000 0.578 309 A N 2.628 125.454 122.820 0.011 0.000 2.488 309 A HA 0.337 4.657 4.320 -0.000 0.000 0.249 309 A C -1.967 175.626 177.584 0.015 0.000 1.083 309 A CA -1.126 50.910 52.037 -0.002 0.000 0.768 309 A CB -0.604 18.383 19.000 -0.022 0.000 1.017 309 A HN -0.020 nan 8.150 nan 0.000 0.496 310 P HA 0.153 nan 4.420 nan 0.000 0.276 310 P C 0.362 177.684 177.300 0.037 0.000 1.243 310 P CA -0.073 63.067 63.100 0.067 0.000 0.768 310 P CB 0.689 32.484 31.700 0.159 0.000 0.856 311 S N 2.416 118.137 115.700 0.036 0.000 2.553 311 S HA 0.021 4.491 4.470 -0.000 0.000 0.271 311 S C 1.571 176.213 174.600 0.070 0.000 1.362 311 S CA 0.159 58.382 58.200 0.038 0.000 1.010 311 S CB 0.109 63.334 63.200 0.041 0.000 0.865 311 S HN 0.553 nan 8.310 nan 0.000 0.543 312 A N 1.359 124.222 122.820 0.071 0.000 1.930 312 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 312 A C 2.520 180.262 177.584 0.263 0.000 1.175 312 A CA 1.808 53.931 52.037 0.143 0.000 0.627 312 A CB -1.474 17.602 19.000 0.127 0.000 0.815 312 A HN 1.005 nan 8.150 nan 0.000 0.443 313 S N -0.449 115.357 115.700 0.176 0.000 2.355 313 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 313 S C 2.189 176.886 174.600 0.162 0.000 1.031 313 S CA 1.451 59.754 58.200 0.171 0.000 0.993 313 S CB -0.455 62.804 63.200 0.099 0.000 0.859 313 S HN 0.791 nan 8.310 nan 0.000 0.453 314 A N 0.530 123.421 122.820 0.118 0.000 1.933 314 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 314 A C 1.906 179.539 177.584 0.082 0.000 1.175 314 A CA 1.412 53.501 52.037 0.085 0.000 0.628 314 A CB -1.061 17.977 19.000 0.062 0.000 0.814 314 A HN 0.625 nan 8.150 nan 0.000 0.444 315 F N -0.378 119.523 119.950 -0.081 0.000 2.087 315 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 315 F C 1.899 177.524 175.800 -0.291 0.000 1.100 315 F CA 1.990 59.843 58.000 -0.245 0.000 1.226 315 F CB -0.476 38.285 39.000 -0.398 0.000 0.983 315 F HN 0.262 nan 8.300 nan 0.000 0.479 316 F N -0.594 119.409 119.950 0.087 0.000 2.293 316 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 316 F C 2.546 178.309 175.800 -0.062 0.000 1.089 316 F CA 1.089 59.082 58.000 -0.011 0.000 1.377 316 F CB -0.896 38.146 39.000 0.070 0.000 1.051 316 F HN 0.010 nan 8.300 nan 0.000 0.511 317 G N -0.953 107.913 108.800 0.109 0.000 2.492 317 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 317 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 317 G C 1.587 176.480 174.900 -0.011 0.000 1.147 317 G CA 0.171 45.302 45.100 0.052 0.000 0.809 317 G HN 0.195 nan 8.290 nan 0.000 0.533 318 M N 0.787 120.354 119.600 -0.054 0.000 2.394 318 M HA 0.148 4.628 4.480 -0.000 0.000 0.266 318 M C 0.866 177.090 176.300 -0.127 0.000 1.098 318 M CA 0.296 55.554 55.300 -0.069 0.000 1.149 318 M CB 0.263 32.831 32.600 -0.053 0.000 1.369 318 M HN 0.008 nan 8.290 nan 0.000 0.450 319 S N 0.773 116.331 115.700 -0.237 0.000 2.669 319 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 319 S C 0.122 174.554 174.600 -0.280 0.000 1.225 319 S CA -0.769 57.242 58.200 -0.316 0.000 0.991 319 S CB 0.700 63.543 63.200 -0.595 0.000 0.987 319 S HN 0.246 nan 8.310 nan 0.000 0.552 320 R N 1.218 121.487 120.500 -0.385 0.000 2.202 320 R HA 0.425 4.765 4.340 -0.000 0.000 0.334 320 R C -0.825 175.291 176.300 -0.307 0.000 1.036 320 R CA -0.063 55.804 56.100 -0.388 0.000 0.878 320 R CB -0.105 29.808 30.300 -0.645 0.000 1.067 320 R HN 0.505 nan 8.270 nan 0.000 0.457 321 I N 1.282 121.764 120.570 -0.146 0.000 2.392 321 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 321 I C 0.884 177.010 176.117 0.014 0.000 0.985 321 I CA -0.304 60.972 61.300 -0.041 0.000 1.221 321 I CB 1.978 40.006 38.000 0.046 0.000 1.366 321 I HN 0.642 nan 8.210 nan 0.000 0.467 322 G N 5.795 114.630 108.800 0.058 0.000 2.921 322 G HA2 0.770 4.730 3.960 -0.000 0.000 0.291 322 G HA3 0.770 4.730 3.960 -0.000 0.000 0.291 322 G C -1.255 173.716 174.900 0.118 0.000 1.370 322 G CA -0.533 44.611 45.100 0.074 0.000 0.847 322 G HN 0.325 nan 8.290 nan 0.000 0.532 323 M N 1.552 121.218 119.600 0.111 0.000 2.215 323 M HA 0.282 4.762 4.480 -0.000 0.000 0.251 323 M C -1.438 174.939 176.300 0.128 0.000 0.987 323 M CA -0.354 55.028 55.300 0.136 0.000 1.025 323 M CB 1.710 34.380 32.600 0.116 0.000 2.064 323 M HN 0.788 nan 8.290 nan 0.000 0.473 324 E N 3.778 124.081 120.200 0.172 0.000 2.224 324 E HA 0.560 4.910 4.350 -0.000 0.000 0.265 324 E C -1.111 175.623 176.600 0.223 0.000 0.878 324 E CA -0.629 55.861 56.400 0.149 0.000 0.759 324 E CB 2.479 32.236 29.700 0.095 0.000 1.164 324 E HN 0.522 nan 8.360 nan 0.000 0.414 325 V N 1.764 121.776 119.914 0.164 0.000 2.649 325 V HA 0.618 4.738 4.120 -0.000 0.000 0.292 325 V C -0.008 176.193 176.094 0.179 0.000 1.055 325 V CA -0.129 62.276 62.300 0.174 0.000 1.023 325 V CB 1.199 33.084 31.823 0.105 0.000 0.992 325 V HN 0.712 nan 8.190 nan 0.000 0.480 326 T N 3.445 118.139 114.554 0.232 0.000 2.841 326 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 326 T C -2.218 172.581 174.700 0.166 0.000 1.166 326 T CA -1.134 61.078 62.100 0.186 0.000 1.007 326 T CB 1.978 70.971 68.868 0.208 0.000 1.253 326 T HN 0.591 nan 8.240 nan 0.000 0.511 327 P HA -0.030 nan 4.420 nan 0.000 0.220 327 P C 1.067 178.440 177.300 0.121 0.000 1.144 327 P CA 0.823 63.981 63.100 0.096 0.000 0.800 327 P CB 0.246 31.987 31.700 0.069 0.000 0.772 328 S N -2.029 113.789 115.700 0.197 0.000 2.575 328 S HA 0.408 4.878 4.470 -0.000 0.000 0.215 328 S C 0.833 175.523 174.600 0.151 0.000 0.966 328 S CA 0.528 58.857 58.200 0.216 0.000 0.911 328 S CB -0.511 62.900 63.200 0.351 0.000 0.780 328 S HN 0.329 nan 8.310 nan 0.000 0.514 329 G N -0.386 108.501 108.800 0.145 0.000 2.302 329 G HA2 0.069 4.029 3.960 -0.000 0.000 0.276 329 G HA3 0.069 4.029 3.960 -0.000 0.000 0.276 329 G C -1.130 173.786 174.900 0.027 0.000 1.316 329 G CA -0.387 44.709 45.100 -0.007 0.000 0.988 329 G HN 0.227 nan 8.290 nan 0.000 0.479 330 T N 0.819 115.296 114.554 -0.128 0.000 2.758 330 T HA 0.605 4.954 4.350 -0.000 0.000 0.285 330 T C -1.186 173.460 174.700 -0.090 0.000 0.981 330 T CA 0.103 62.196 62.100 -0.011 0.000 0.965 330 T CB 0.843 69.698 68.868 -0.022 0.000 0.927 330 T HN 0.507 nan 8.240 nan 0.000 0.448 331 W N 2.313 123.647 121.300 0.057 0.000 2.702 331 W HA 0.621 5.281 4.660 -0.000 0.000 0.331 331 W C -0.698 175.876 176.519 0.093 0.000 1.049 331 W CA -1.190 56.199 57.345 0.074 0.000 1.230 331 W CB 0.986 30.484 29.460 0.062 0.000 1.408 331 W HN 0.399 nan 8.180 nan 0.000 0.492 332 L N 4.082 125.523 121.223 0.363 0.000 2.278 332 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 332 L C 0.620 177.697 176.870 0.345 0.000 1.072 332 L CA 0.176 55.205 54.840 0.315 0.000 0.819 332 L CB 0.038 42.289 42.059 0.320 0.000 1.176 332 L HN 0.496 nan 8.230 nan 0.000 0.435 333 T N 2.328 117.023 114.554 0.236 0.000 2.922 333 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 333 T C -0.638 174.158 174.700 0.160 0.000 1.005 333 T CA -0.441 61.744 62.100 0.142 0.000 1.061 333 T CB 1.223 70.124 68.868 0.056 0.000 1.007 333 T HN 0.552 nan 8.240 nan 0.000 0.502 334 Y N 0.334 120.632 120.300 -0.004 0.000 2.399 334 Y HA 0.682 5.232 4.550 -0.000 0.000 0.327 334 Y C -0.743 175.107 175.900 -0.084 0.000 1.111 334 Y CA -1.191 56.821 58.100 -0.148 0.000 1.047 334 Y CB 1.119 39.449 38.460 -0.216 0.000 1.259 334 Y HN 1.140 nan 8.280 nan 0.000 0.434 335 H N 1.505 120.571 119.070 -0.008 0.000 2.990 335 H HA 0.927 5.482 4.556 -0.000 0.000 0.336 335 H C -1.062 174.242 175.328 -0.040 0.000 1.306 335 H CA -1.002 55.031 56.048 -0.026 0.000 1.118 335 H CB 1.860 31.578 29.762 -0.074 0.000 1.856 335 H HN 1.419 nan 8.280 nan 0.000 0.538 336 G N -0.702 108.202 108.800 0.173 0.000 2.320 336 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 336 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 336 G C -2.043 172.899 174.900 0.070 0.000 1.306 336 G CA -0.224 44.913 45.100 0.062 0.000 0.836 336 G HN 1.119 nan 8.290 nan 0.000 0.517 337 A N -0.103 122.741 122.820 0.040 0.000 2.500 337 A HA 0.610 4.930 4.320 -0.000 0.000 0.288 337 A C -1.220 176.384 177.584 0.034 0.000 1.045 337 A CA -0.411 51.647 52.037 0.035 0.000 0.830 337 A CB 0.934 19.954 19.000 0.033 0.000 1.337 337 A HN 0.818 nan 8.150 nan 0.000 0.400 338 I N 2.729 123.324 120.570 0.041 0.000 2.359 338 I HA 0.336 4.506 4.170 -0.000 0.000 0.294 338 I C 0.283 176.443 176.117 0.072 0.000 0.987 338 I CA -0.394 60.946 61.300 0.065 0.000 1.225 338 I CB 1.804 39.861 38.000 0.095 0.000 1.366 338 I HN 0.706 nan 8.210 nan 0.000 0.466 339 K N 7.884 128.332 120.400 0.081 0.000 2.201 339 K HA 0.433 4.753 4.320 -0.000 0.000 0.278 339 K C -1.146 175.527 176.600 0.121 0.000 1.027 339 K CA -0.429 55.902 56.287 0.074 0.000 0.909 339 K CB 0.875 33.402 32.500 0.046 0.000 1.062 339 K HN 0.516 nan 8.250 nan 0.000 0.465 340 L N 2.806 124.111 121.223 0.138 0.000 2.312 340 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 340 L C 0.320 177.286 176.870 0.160 0.000 1.070 340 L CA -0.813 54.171 54.840 0.241 0.000 0.805 340 L CB 0.838 43.089 42.059 0.320 0.000 1.174 340 L HN 0.613 nan 8.230 nan 0.000 0.434 341 D N 2.145 122.656 120.400 0.184 0.000 2.383 341 D HA -0.046 4.594 4.640 -0.000 0.000 0.245 341 D C 0.791 177.044 176.300 -0.079 0.000 1.263 341 D CA -0.152 53.874 54.000 0.043 0.000 0.936 341 D CB 0.562 41.397 40.800 0.059 0.000 1.053 341 D HN 0.521 nan 8.370 nan 0.000 0.507 342 D N 2.853 122.985 120.400 -0.447 0.000 2.363 342 D HA -0.107 4.533 4.640 -0.000 0.000 0.226 342 D C 0.791 176.864 176.300 -0.378 0.000 1.020 342 D CA 0.114 53.540 54.000 -0.956 0.000 0.892 342 D CB 0.326 40.283 40.800 -1.404 0.000 0.900 342 D HN 0.108 nan 8.370 nan 0.000 0.531 343 K N 0.662 120.958 120.400 -0.173 0.000 2.365 343 K HA 0.019 4.339 4.320 -0.000 0.000 0.197 343 K C 0.522 177.115 176.600 -0.011 0.000 1.042 343 K CA -0.036 56.205 56.287 -0.077 0.000 0.987 343 K CB -0.499 31.971 32.500 -0.050 0.000 0.779 343 K HN 0.279 nan 8.250 nan 0.000 0.484 344 D N 1.346 121.762 120.400 0.026 0.000 2.455 344 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 344 D C -1.690 174.687 176.300 0.129 0.000 1.138 344 D CA -1.562 52.489 54.000 0.086 0.000 0.877 344 D CB 1.473 42.346 40.800 0.122 0.000 1.187 344 D HN -0.112 nan 8.370 nan 0.000 0.451 345 P HA -0.101 nan 4.420 nan 0.000 0.218 345 P C 0.649 178.025 177.300 0.128 0.000 1.148 345 P CA 1.100 64.260 63.100 0.100 0.000 0.822 345 P CB 0.191 31.930 31.700 0.066 0.000 0.784 346 Q N -2.003 117.875 119.800 0.130 0.000 2.329 346 Q HA 0.029 4.369 4.340 -0.000 0.000 0.208 346 Q C 1.259 177.358 176.000 0.164 0.000 0.934 346 Q CA -0.177 55.700 55.803 0.123 0.000 0.951 346 Q CB -0.532 28.270 28.738 0.106 0.000 1.017 346 Q HN 0.263 nan 8.270 nan 0.000 0.490 347 F N 1.537 121.528 119.950 0.068 0.000 2.084 347 F HA -0.173 4.355 4.527 0.000 0.000 0.296 347 F C 2.074 177.908 175.800 0.057 0.000 1.111 347 F CA 1.558 59.602 58.000 0.075 0.000 1.224 347 F CB 0.044 39.078 39.000 0.057 0.000 0.991 347 F HN -0.135 nan 8.300 nan 0.000 0.471 348 K N -0.002 120.224 120.400 -0.289 0.000 2.152 348 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 348 K C 1.539 177.993 176.600 -0.243 0.000 1.048 348 K CA 1.862 57.925 56.287 -0.373 0.000 0.933 348 K CB -0.258 32.188 32.500 -0.089 0.000 0.721 348 K HN 0.346 nan 8.250 nan 0.000 0.447 349 D N -0.303 120.028 120.400 -0.115 0.000 2.249 349 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 349 D C 1.289 177.563 176.300 -0.043 0.000 0.962 349 D CA 0.754 54.718 54.000 -0.059 0.000 0.860 349 D CB -0.204 40.594 40.800 -0.002 0.000 0.955 349 D HN 0.346 nan 8.370 nan 0.000 0.505 350 N N 0.406 119.086 118.700 -0.035 0.000 2.106 350 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 350 N C 1.970 177.423 175.510 -0.095 0.000 1.029 350 N CA 0.645 53.719 53.050 0.039 0.000 0.848 350 N CB 0.177 38.779 38.487 0.192 0.000 1.007 350 N HN -0.090 nan 8.380 nan 0.000 0.423 351 V N 1.647 121.408 119.914 -0.255 0.000 2.380 351 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 351 V C 2.076 178.074 176.094 -0.159 0.000 1.063 351 V CA 1.492 63.628 62.300 -0.272 0.000 1.055 351 V CB -0.476 31.070 31.823 -0.461 0.000 0.657 351 V HN 0.323 nan 8.190 nan 0.000 0.455 352 I N -1.008 119.480 120.570 -0.137 0.000 2.202 352 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 352 I C 2.418 178.499 176.117 -0.060 0.000 1.091 352 I CA 1.340 62.584 61.300 -0.093 0.000 1.368 352 I CB -0.256 37.693 38.000 -0.085 0.000 1.058 352 I HN 0.267 nan 8.210 nan 0.000 0.410 353 L N 0.547 121.761 121.223 -0.015 0.000 1.978 353 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 353 L C 2.585 179.534 176.870 0.130 0.000 1.075 353 L CA 1.994 56.876 54.840 0.071 0.000 0.767 353 L CB -0.381 41.780 42.059 0.170 0.000 0.890 353 L HN 0.286 nan 8.230 nan 0.000 0.434 354 L N -0.634 120.664 121.223 0.125 0.000 2.083 354 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 354 L C 2.118 179.061 176.870 0.122 0.000 1.083 354 L CA 1.177 56.147 54.840 0.216 0.000 0.752 354 L CB -0.634 41.465 42.059 0.065 0.000 0.899 354 L HN 0.352 nan 8.230 nan 0.000 0.433 355 N N -0.028 118.674 118.700 0.004 0.000 2.409 355 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 355 N C 1.629 177.079 175.510 -0.100 0.000 1.032 355 N CA 0.797 53.822 53.050 -0.041 0.000 0.898 355 N CB 0.084 38.534 38.487 -0.063 0.000 0.971 355 N HN 0.293 nan 8.380 nan 0.000 0.441 356 K N -0.748 119.560 120.400 -0.153 0.000 2.217 356 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 356 K C 0.875 177.211 176.600 -0.440 0.000 1.051 356 K CA 0.898 57.006 56.287 -0.298 0.000 0.952 356 K CB -0.014 32.266 32.500 -0.368 0.000 0.736 356 K HN 0.418 nan 8.250 nan 0.000 0.453 357 H N -0.351 118.557 119.070 -0.269 0.000 2.595 357 H HA 0.197 4.753 4.556 -0.000 0.000 0.265 357 H C 0.145 175.144 175.328 -0.549 0.000 0.953 357 H CA -0.265 55.431 56.048 -0.587 0.000 1.197 357 H CB 0.417 29.479 29.762 -1.168 0.000 1.438 357 H HN -0.045 nan 8.280 nan 0.000 0.531 358 I N 2.069 122.544 120.570 -0.160 0.000 2.533 358 I HA -0.103 4.067 4.170 -0.000 0.000 0.284 358 I C 0.240 176.317 176.117 -0.067 0.000 1.109 358 I CA 0.055 61.354 61.300 -0.002 0.000 1.412 358 I CB 0.566 38.621 38.000 0.092 0.000 1.396 358 I HN 0.284 nan 8.210 nan 0.000 0.543 359 D N 4.566 124.945 120.400 -0.036 0.000 2.782 359 D HA -0.286 4.354 4.640 -0.000 0.000 0.230 359 D C 1.541 177.603 176.300 -0.397 0.000 1.165 359 D CA 1.034 54.928 54.000 -0.178 0.000 0.664 359 D CB -0.380 40.293 40.800 -0.211 0.000 1.056 359 D HN 0.793 nan 8.370 nan 0.000 0.423 360 A N -0.158 122.514 122.820 -0.247 0.000 1.997 360 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 360 A C 1.912 179.122 177.584 -0.623 0.000 1.172 360 A CA 1.957 53.844 52.037 -0.250 0.000 0.645 360 A CB -0.970 18.024 19.000 -0.011 0.000 0.813 360 A HN 0.637 nan 8.150 nan 0.000 0.454 361 Y N -0.613 119.128 120.300 -0.932 0.000 2.333 361 Y HA -0.080 4.469 4.550 -0.000 0.000 0.290 361 Y C 1.825 177.252 175.900 -0.789 0.000 1.144 361 Y CA 1.314 58.358 58.100 -1.760 0.000 1.228 361 Y CB -0.583 37.250 38.460 -1.045 0.000 0.985 361 Y HN 0.191 nan 8.280 nan 0.000 0.542 362 K N -0.142 119.390 120.400 -1.446 0.000 2.218 362 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 362 K C 2.166 178.582 176.600 -0.307 0.000 1.046 362 K CA 1.787 57.621 56.287 -0.754 0.000 0.933 362 K CB -0.339 31.766 32.500 -0.658 0.000 0.728 362 K HN 0.447 nan 8.250 nan 0.000 0.454 363 T N -0.165 114.253 114.554 -0.226 0.000 3.067 363 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 363 T C 0.247 175.060 174.700 0.188 0.000 1.110 363 T CA -0.163 61.934 62.100 -0.004 0.000 1.113 363 T CB -0.091 68.798 68.868 0.035 0.000 0.917 363 T HN 0.057 nan 8.240 nan 0.000 0.499 364 F N 3.831 123.764 119.950 -0.029 0.000 2.557 364 F HA 0.222 4.749 4.527 -0.000 0.000 0.384 364 F C -1.433 174.371 175.800 0.006 0.000 1.057 364 F CA -1.857 56.146 58.000 0.005 0.000 1.169 364 F CB 0.475 39.504 39.000 0.049 0.000 1.070 364 F HN 0.285 nan 8.300 nan 0.000 0.554 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.149 63.100 0.082 0.000 0.800 365 P CB 0.000 31.729 31.700 0.048 0.000 0.726