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_A 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 0.000 174.585 174.600 -0.025 0.000 1.055 251 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 251 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 252 A N 0.085 122.896 122.820 -0.014 0.000 4.886 252 A HA 0.147 4.463 4.320 -0.006 0.000 0.374 252 A C 1.624 179.186 177.584 -0.035 0.000 1.480 252 A CA 4.012 56.043 52.037 -0.010 0.000 0.838 252 A CB -1.619 17.389 19.000 0.012 0.000 1.453 252 A HN 2.790 nan 8.150 nan 0.000 0.433 253 A N -2.251 120.525 122.820 -0.074 0.000 2.869 253 A HA 0.743 5.059 4.320 -0.006 0.000 0.244 253 A C 0.501 177.990 177.584 -0.159 0.000 1.374 253 A CA 1.225 53.177 52.037 -0.142 0.000 0.913 253 A CB 0.416 19.257 19.000 -0.265 0.000 1.589 253 A HN 2.156 nan 8.150 nan 0.000 0.485 254 E N -1.638 118.444 120.200 -0.197 0.000 3.858 254 E HA 0.561 4.907 4.350 -0.006 0.000 0.208 254 E C 0.009 176.470 176.600 -0.232 0.000 1.041 254 E CA 0.445 56.743 56.400 -0.169 0.000 1.368 254 E CB 0.159 29.791 29.700 -0.112 0.000 1.176 254 E HN 1.541 nan 8.360 nan 0.000 0.448 255 A N -0.140 122.441 122.820 -0.398 0.000 2.226 255 A HA 0.254 4.570 4.320 -0.006 0.000 0.207 255 A C 2.100 179.386 177.584 -0.496 0.000 1.293 255 A CA 1.236 52.935 52.037 -0.563 0.000 0.968 255 A CB 0.085 18.442 19.000 -1.070 0.000 1.044 255 A HN 0.771 nan 8.150 nan 0.000 0.493 256 S N -0.216 115.248 115.700 -0.395 0.000 2.593 256 S HA 0.136 4.603 4.470 -0.006 0.000 0.217 256 S C 1.309 175.872 174.600 -0.062 0.000 0.966 256 S CA 0.485 58.613 58.200 -0.120 0.000 0.914 256 S CB -0.033 63.151 63.200 -0.027 0.000 0.776 256 S HN 0.462 nan 8.310 nan 0.000 0.523 257 K N 1.137 121.485 120.400 -0.087 0.000 2.400 257 K HA 0.170 4.486 4.320 -0.006 0.000 0.194 257 K C 0.189 176.768 176.600 -0.035 0.000 1.033 257 K CA 0.208 56.465 56.287 -0.050 0.000 1.021 257 K CB 0.178 32.647 32.500 -0.052 0.000 0.808 257 K HN 0.372 nan 8.250 nan 0.000 0.505 258 K N 1.806 122.181 120.400 -0.043 0.000 2.319 258 K HA 0.091 4.407 4.320 -0.006 0.000 0.265 258 K C -2.568 174.040 176.600 0.013 0.000 1.000 258 K CA -1.579 54.699 56.287 -0.015 0.000 0.943 258 K CB 0.167 32.658 32.500 -0.016 0.000 0.950 258 K HN -0.168 nan 8.250 nan 0.000 0.485 259 P HA 0.086 nan 4.420 nan 0.000 0.276 259 P C 0.366 177.717 177.300 0.086 0.000 1.230 259 P CA -0.229 62.895 63.100 0.041 0.000 0.776 259 P CB 0.781 32.498 31.700 0.028 0.000 0.888 260 R N 3.218 123.787 120.500 0.115 0.000 2.224 260 R HA -0.318 4.019 4.340 -0.006 0.000 0.251 260 R C 2.053 178.516 176.300 0.271 0.000 1.123 260 R CA 2.410 58.634 56.100 0.207 0.000 0.944 260 R CB -0.570 29.855 30.300 0.207 0.000 0.910 260 R HN 0.579 nan 8.270 nan 0.000 0.440 261 Q N -0.255 119.640 119.800 0.158 0.000 2.439 261 Q HA -0.158 4.178 4.340 -0.006 0.000 0.211 261 Q C 0.548 176.587 176.000 0.065 0.000 0.978 261 Q CA 1.394 57.246 55.803 0.081 0.000 0.897 261 Q CB 0.215 28.946 28.738 -0.011 0.000 0.956 261 Q HN 0.196 nan 8.270 nan 0.000 0.483 262 K N 0.363 120.824 120.400 0.101 0.000 2.374 262 K HA 0.275 4.592 4.320 -0.006 0.000 0.202 262 K C 0.114 176.790 176.600 0.127 0.000 1.040 262 K CA -0.166 56.169 56.287 0.079 0.000 1.085 262 K CB 0.592 33.118 32.500 0.044 0.000 0.873 262 K HN 0.077 nan 8.250 nan 0.000 0.539 263 R N 0.279 120.907 120.500 0.215 0.000 2.679 263 R HA 0.191 4.527 4.340 -0.006 0.000 0.269 263 R C -0.018 176.441 176.300 0.265 0.000 1.076 263 R CA 0.405 56.623 56.100 0.197 0.000 1.160 263 R CB 0.612 30.998 30.300 0.143 0.000 1.054 263 R HN -0.101 nan 8.270 nan 0.000 0.507 264 T N 0.914 115.575 114.554 0.178 0.000 2.965 264 T HA 0.574 4.920 4.350 -0.006 0.000 0.306 264 T C -0.921 173.839 174.700 0.099 0.000 0.991 264 T CA -0.621 61.570 62.100 0.153 0.000 1.001 264 T CB 0.668 69.589 68.868 0.089 0.000 0.984 264 T HN 0.655 nan 8.240 nan 0.000 0.446 265 A N 4.300 127.150 122.820 0.049 0.000 2.477 265 A HA 0.654 4.971 4.320 -0.006 0.000 0.246 265 A C 0.876 178.422 177.584 -0.063 0.000 1.078 265 A CA 0.014 52.019 52.037 -0.053 0.000 0.770 265 A CB -0.054 18.896 19.000 -0.082 0.000 1.011 265 A HN 1.102 nan 8.150 nan 0.000 0.494 266 T N -0.322 114.222 114.554 -0.015 0.000 2.831 266 T HA 0.463 4.809 4.350 -0.006 0.000 0.287 266 T C 0.847 175.539 174.700 -0.013 0.000 1.070 266 T CA -0.735 61.350 62.100 -0.025 0.000 1.010 266 T CB 1.147 70.018 68.868 0.006 0.000 1.264 266 T HN 0.514 nan 8.240 nan 0.000 0.532 267 K N 0.461 120.859 120.400 -0.005 0.000 2.089 267 K HA -0.245 4.071 4.320 -0.006 0.000 0.210 267 K C 2.460 179.070 176.600 0.016 0.000 1.048 267 K CA 2.354 58.643 56.287 0.004 0.000 0.926 267 K CB -0.286 32.220 32.500 0.010 0.000 0.714 267 K HN 0.783 nan 8.250 nan 0.000 0.448 268 Q N -0.938 118.881 119.800 0.031 0.000 2.297 268 Q HA -0.143 4.193 4.340 -0.006 0.000 0.204 268 Q C 0.047 176.117 176.000 0.115 0.000 0.962 268 Q CA 1.086 56.918 55.803 0.049 0.000 0.879 268 Q CB -0.030 28.725 28.738 0.028 0.000 0.947 268 Q HN 0.348 nan 8.270 nan 0.000 0.462 269 Y N 2.328 122.587 120.300 -0.067 0.000 2.379 269 Y HA 0.272 4.817 4.550 -0.009 0.000 0.342 269 Y C -1.228 174.602 175.900 -0.116 0.000 1.126 269 Y CA -1.791 56.254 58.100 -0.092 0.000 1.310 269 Y CB 0.369 38.766 38.460 -0.104 0.000 1.115 269 Y HN 0.216 nan 8.280 nan 0.000 0.505 270 N N 1.383 119.935 118.700 -0.247 0.000 2.366 270 N HA 0.123 4.859 4.740 -0.006 0.000 0.277 270 N C 0.656 175.991 175.510 -0.291 0.000 1.275 270 N CA -0.189 52.740 53.050 -0.201 0.000 0.964 270 N CB 0.306 38.730 38.487 -0.105 0.000 1.167 270 N HN 0.252 nan 8.380 nan 0.000 0.568 271 V N -0.596 119.242 119.914 -0.126 0.000 2.626 271 V HA -0.173 3.943 4.120 -0.006 0.000 0.252 271 V C 1.968 178.038 176.094 -0.042 0.000 1.067 271 V CA 2.036 64.338 62.300 0.003 0.000 1.081 271 V CB -1.107 30.797 31.823 0.135 0.000 0.686 271 V HN 0.801 nan 8.190 nan 0.000 0.468 272 T N -0.678 113.825 114.554 -0.085 0.000 2.812 272 T HA -0.186 4.161 4.350 -0.006 0.000 0.264 272 T C 1.900 176.490 174.700 -0.184 0.000 1.042 272 T CA 1.300 63.359 62.100 -0.068 0.000 1.140 272 T CB -0.155 68.689 68.868 -0.038 0.000 0.870 272 T HN 0.541 nan 8.240 nan 0.000 0.445 273 Q N 0.561 120.154 119.800 -0.344 0.000 2.119 273 Q HA 0.069 4.406 4.340 -0.006 0.000 0.201 273 Q C 2.597 178.189 176.000 -0.680 0.000 0.972 273 Q CA 1.330 56.847 55.803 -0.476 0.000 0.847 273 Q CB -0.186 28.198 28.738 -0.590 0.000 0.903 273 Q HN 0.525 nan 8.270 nan 0.000 0.433 274 A N -0.498 121.705 122.820 -1.028 0.000 1.975 274 A HA 0.026 4.342 4.320 -0.006 0.000 0.215 274 A C 1.115 178.157 177.584 -0.903 0.000 1.170 274 A CA 0.717 52.034 52.037 -1.200 0.000 0.656 274 A CB 0.062 18.015 19.000 -1.746 0.000 0.821 274 A HN 0.375 nan 8.150 nan 0.000 0.449 275 F N -1.502 118.390 119.950 -0.096 0.000 2.915 275 F HA 0.447 4.969 4.527 -0.009 0.000 0.347 275 F C 1.134 176.929 175.800 -0.009 0.000 1.104 275 F CA 0.137 58.127 58.000 -0.016 0.000 1.126 275 F CB 0.581 39.583 39.000 0.003 0.000 1.145 275 F HN 0.399 nan 8.300 nan 0.000 0.541 276 G N 1.647 110.493 108.800 0.076 0.000 2.814 276 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.677 276 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.677 276 G C -0.521 174.404 174.900 0.043 0.000 1.429 276 G CA -1.219 43.910 45.100 0.048 0.000 0.868 276 G HN 0.090 nan 8.290 nan 0.000 0.553 277 R N 0.262 120.768 120.500 0.010 0.000 2.694 277 R HA 0.289 4.626 4.340 -0.006 0.000 0.268 277 R C 1.153 177.419 176.300 -0.057 0.000 1.061 277 R CA -0.296 55.800 56.100 -0.007 0.000 1.133 277 R CB 0.277 30.563 30.300 -0.024 0.000 1.020 277 R HN 0.596 nan 8.270 nan 0.000 0.475 278 R N -0.277 120.170 120.500 -0.089 0.000 2.827 278 R HA 0.383 4.719 4.340 -0.006 0.000 0.269 278 R C 0.577 176.517 176.300 -0.600 0.000 1.048 278 R CA 1.001 56.948 56.100 -0.256 0.000 1.173 278 R CB 0.354 30.548 30.300 -0.176 0.000 1.070 278 R HN 0.916 nan 8.270 nan 0.000 0.498 279 G N 0.004 108.270 108.800 -0.889 0.000 2.322 279 G HA2 0.192 4.149 3.960 -0.006 0.000 0.295 279 G HA3 0.192 4.149 3.960 -0.006 0.000 0.295 279 G C -2.509 172.113 174.900 -0.464 0.000 1.369 279 G CA -0.932 43.606 45.100 -0.937 0.000 0.821 279 G HN 0.405 nan 8.290 nan 0.000 0.536 280 P HA 0.074 nan 4.420 nan 0.000 0.221 280 P C 0.616 177.897 177.300 -0.032 0.000 1.150 280 P CA 0.819 63.926 63.100 0.012 0.000 0.800 280 P CB 0.292 32.008 31.700 0.026 0.000 0.787 281 E N -0.486 119.670 120.200 -0.073 0.000 2.390 281 E HA 0.031 4.377 4.350 -0.006 0.000 0.261 281 E C 1.430 177.985 176.600 -0.076 0.000 1.076 281 E CA 0.026 56.386 56.400 -0.067 0.000 0.905 281 E CB 0.264 29.923 29.700 -0.068 0.000 0.984 281 E HN -0.016 nan 8.360 nan 0.000 0.427 282 Q N 0.520 120.267 119.800 -0.088 0.000 2.297 282 Q HA -0.087 4.249 4.340 -0.006 0.000 0.204 282 Q C 1.747 177.664 176.000 -0.137 0.000 0.962 282 Q CA 1.520 57.257 55.803 -0.109 0.000 0.879 282 Q CB -0.381 28.284 28.738 -0.123 0.000 0.947 282 Q HN 0.754 nan 8.270 nan 0.000 0.462 283 T N -2.570 111.901 114.554 -0.139 0.000 3.085 283 T HA -0.003 4.343 4.350 -0.006 0.000 0.263 283 T C 0.689 175.343 174.700 -0.076 0.000 1.127 283 T CA 0.256 62.267 62.100 -0.150 0.000 1.103 283 T CB 0.146 68.930 68.868 -0.140 0.000 0.921 283 T HN 0.166 nan 8.240 nan 0.000 0.510 284 Q N 0.446 120.206 119.800 -0.067 0.000 2.248 284 Q HA 0.636 4.972 4.340 -0.006 0.000 0.263 284 Q C 0.333 176.313 176.000 -0.033 0.000 1.007 284 Q CA -1.127 54.650 55.803 -0.043 0.000 0.877 284 Q CB 1.572 30.261 28.738 -0.081 0.000 1.315 284 Q HN 0.384 nan 8.270 nan 0.000 0.454 285 G N 0.878 109.678 108.800 -0.001 0.000 2.572 285 G HA2 0.143 4.100 3.960 -0.006 0.000 0.261 285 G HA3 0.143 4.100 3.960 -0.006 0.000 0.261 285 G C 0.216 175.134 174.900 0.031 0.000 1.197 285 G CA -0.389 44.727 45.100 0.027 0.000 0.870 285 G HN 0.837 nan 8.290 nan 0.000 0.548 286 N N -0.676 118.095 118.700 0.118 0.000 2.118 286 N HA 0.072 4.808 4.740 -0.006 0.000 0.226 286 N C -0.601 175.065 175.510 0.259 0.000 1.305 286 N CA -0.508 52.654 53.050 0.186 0.000 0.890 286 N CB 0.350 38.959 38.487 0.203 0.000 1.118 286 N HN 0.316 nan 8.380 nan 0.000 0.511 287 F N 1.759 121.766 119.950 0.095 0.000 2.405 287 F HA 0.641 5.163 4.527 -0.009 0.000 0.355 287 F C 0.422 176.302 175.800 0.132 0.000 1.121 287 F CA 0.426 58.492 58.000 0.111 0.000 1.112 287 F CB 0.947 39.997 39.000 0.084 0.000 1.126 287 F HN 0.275 nan 8.300 nan 0.000 0.481 288 G N 4.743 113.423 108.800 -0.200 0.000 2.462 288 G HA2 0.197 4.153 3.960 -0.006 0.000 0.424 288 G HA3 0.197 4.153 3.960 -0.006 0.000 0.424 288 G C -1.991 173.003 174.900 0.157 0.000 1.573 288 G CA -0.859 44.199 45.100 -0.071 0.000 0.913 288 G HN 0.838 nan 8.290 nan 0.000 0.672 289 D N 0.761 121.327 120.400 0.277 0.000 2.387 289 D HA 0.343 4.979 4.640 -0.006 0.000 0.251 289 D C 1.594 178.026 176.300 0.219 0.000 1.141 289 D CA -0.382 53.809 54.000 0.319 0.000 0.987 289 D CB 0.671 41.533 40.800 0.104 0.000 1.116 289 D HN 0.534 nan 8.370 nan 0.000 0.491 290 Q N -0.145 119.638 119.800 -0.028 0.000 2.047 290 Q HA -0.235 4.101 4.340 -0.006 0.000 0.211 290 Q C 1.287 177.231 176.000 -0.093 0.000 1.005 290 Q CA 2.221 57.855 55.803 -0.280 0.000 0.866 290 Q CB -0.295 28.115 28.738 -0.547 0.000 0.938 290 Q HN 0.579 nan 8.270 nan 0.000 0.414 291 D N 0.667 121.042 120.400 -0.041 0.000 2.106 291 D HA -0.176 4.460 4.640 -0.006 0.000 0.191 291 D C 1.902 178.158 176.300 -0.072 0.000 0.997 291 D CA 0.868 54.877 54.000 0.015 0.000 0.834 291 D CB -0.448 40.448 40.800 0.160 0.000 0.956 291 D HN 0.093 nan 8.370 nan 0.000 0.448 292 L N 0.998 122.048 121.223 -0.288 0.000 2.012 292 L HA -0.124 4.212 4.340 -0.006 0.000 0.210 292 L C 2.244 179.047 176.870 -0.113 0.000 1.073 292 L CA 1.314 55.916 54.840 -0.396 0.000 0.748 292 L CB -0.666 41.105 42.059 -0.480 0.000 0.891 292 L HN 0.027 nan 8.230 nan 0.000 0.431 293 I N -1.055 119.503 120.570 -0.020 0.000 2.361 293 I HA -0.285 3.881 4.170 -0.006 0.000 0.251 293 I C 2.683 178.794 176.117 -0.010 0.000 1.133 293 I CA 1.297 62.615 61.300 0.030 0.000 1.413 293 I CB -0.291 37.768 38.000 0.098 0.000 1.073 293 I HN 0.305 nan 8.210 nan 0.000 0.424 294 R N 0.575 121.063 120.500 -0.021 0.000 2.156 294 R HA -0.043 4.294 4.340 -0.006 0.000 0.207 294 R C 1.944 178.237 176.300 -0.012 0.000 1.040 294 R CA 0.769 56.856 56.100 -0.022 0.000 1.013 294 R CB 0.195 30.482 30.300 -0.023 0.000 0.931 294 R HN 0.398 nan 8.270 nan 0.000 0.465 295 Q N -0.714 119.092 119.800 0.009 0.000 2.396 295 Q HA 0.211 4.548 4.340 -0.006 0.000 0.209 295 Q C 1.165 177.154 176.000 -0.018 0.000 0.906 295 Q CA 0.291 56.113 55.803 0.031 0.000 0.927 295 Q CB 0.759 29.565 28.738 0.113 0.000 1.069 295 Q HN 0.430 nan 8.270 nan 0.000 0.523 296 G N 1.547 110.307 108.800 -0.068 0.000 2.702 296 G HA2 -0.456 3.501 3.960 -0.006 0.000 0.342 296 G HA3 -0.456 3.501 3.960 -0.006 0.000 0.342 296 G C 0.950 175.652 174.900 -0.331 0.000 1.258 296 G CA 1.168 46.149 45.100 -0.199 0.000 0.990 296 G HN 0.317 nan 8.290 nan 0.000 0.548 297 T N 1.051 115.344 114.554 -0.436 0.000 3.118 297 T HA 0.122 4.468 4.350 -0.006 0.000 0.260 297 T C 1.381 175.985 174.700 -0.160 0.000 1.139 297 T CA 1.517 63.262 62.100 -0.592 0.000 1.085 297 T CB -0.282 68.315 68.868 -0.451 0.000 0.934 297 T HN 0.438 nan 8.240 nan 0.000 0.518 298 D N -0.053 120.323 120.400 -0.040 0.000 2.328 298 D HA 0.083 4.719 4.640 -0.006 0.000 0.221 298 D C 0.134 176.507 176.300 0.123 0.000 1.072 298 D CA -0.137 53.888 54.000 0.042 0.000 0.850 298 D CB 0.004 40.821 40.800 0.027 0.000 0.922 298 D HN 0.548 nan 8.370 nan 0.000 0.516 299 Y N 1.991 122.314 120.300 0.037 0.000 2.497 299 Y HA -0.069 4.484 4.550 0.005 0.000 0.334 299 Y C 1.810 177.783 175.900 0.122 0.000 1.199 299 Y CA -0.170 57.992 58.100 0.104 0.000 1.425 299 Y CB 1.002 39.574 38.460 0.186 0.000 1.291 299 Y HN -0.256 nan 8.280 nan 0.000 0.562 300 K N 2.831 122.884 120.400 -0.578 0.000 2.152 300 K HA -0.213 4.103 4.320 -0.006 0.000 0.206 300 K C 0.134 176.335 176.600 -0.665 0.000 1.048 300 K CA 2.092 58.010 56.287 -0.616 0.000 0.933 300 K CB -0.132 31.939 32.500 -0.716 0.000 0.721 300 K HN 0.906 nan 8.250 nan 0.000 0.447 301 H N -1.571 117.114 119.070 -0.642 0.000 2.486 301 H HA 0.059 4.619 4.556 0.008 0.000 0.284 301 H C 0.571 175.973 175.328 0.125 0.000 1.103 301 H CA -0.592 55.342 56.048 -0.190 0.000 1.089 301 H CB 0.048 29.755 29.762 -0.093 0.000 1.603 301 H HN 0.303 nan 8.280 nan 0.000 0.557 302 W N 2.539 123.924 121.300 0.141 0.000 2.315 302 W HA -0.141 4.510 4.660 -0.016 0.000 0.323 302 W C -1.386 175.221 176.519 0.146 0.000 1.233 302 W CA 1.278 58.769 57.345 0.243 0.000 1.267 302 W CB -1.055 28.525 29.460 0.200 0.000 1.160 302 W HN 0.231 nan 8.180 nan 0.000 0.474 303 P HA -0.255 nan 4.420 nan 0.000 0.217 303 P C 1.527 178.701 177.300 -0.209 0.000 1.148 303 P CA 2.462 65.479 63.100 -0.138 0.000 0.828 303 P CB -0.527 31.169 31.700 -0.007 0.000 0.783 304 Q N -0.940 118.802 119.800 -0.096 0.000 2.297 304 Q HA -0.105 4.231 4.340 -0.006 0.000 0.204 304 Q C 1.696 177.631 176.000 -0.108 0.000 0.962 304 Q CA 0.948 56.699 55.803 -0.087 0.000 0.879 304 Q CB -0.196 28.568 28.738 0.045 0.000 0.947 304 Q HN 0.108 nan 8.270 nan 0.000 0.462 305 I N 0.591 121.065 120.570 -0.160 0.000 2.235 305 I HA -0.105 4.062 4.170 -0.006 0.000 0.241 305 I C 2.414 178.276 176.117 -0.425 0.000 1.085 305 I CA 1.224 62.430 61.300 -0.157 0.000 1.378 305 I CB -1.741 36.100 38.000 -0.266 0.000 1.076 305 I HN 0.232 nan 8.210 nan 0.000 0.415 306 A N 1.349 123.639 122.820 -0.883 0.000 2.032 306 A HA -0.254 4.062 4.320 -0.006 0.000 0.221 306 A C 2.201 179.544 177.584 -0.403 0.000 1.165 306 A CA 1.831 53.420 52.037 -0.748 0.000 0.645 306 A CB -1.024 17.479 19.000 -0.827 0.000 0.807 306 A HN 0.716 nan 8.150 nan 0.000 0.453 307 Q N -1.963 117.554 119.800 -0.473 0.000 2.515 307 Q HA -0.134 4.203 4.340 -0.006 0.000 0.215 307 Q C 0.745 176.424 176.000 -0.534 0.000 0.983 307 Q CA 1.435 56.931 55.803 -0.512 0.000 0.905 307 Q CB -0.390 27.955 28.738 -0.654 0.000 0.961 307 Q HN 0.591 nan 8.270 nan 0.000 0.503 308 F N 0.487 120.360 119.950 -0.128 0.000 2.704 308 F HA 0.436 4.960 4.527 -0.005 0.000 0.304 308 F C 0.922 176.670 175.800 -0.088 0.000 1.094 308 F CA -0.521 57.425 58.000 -0.090 0.000 1.275 308 F CB 0.289 39.233 39.000 -0.093 0.000 1.073 308 F HN 0.063 nan 8.300 nan 0.000 0.586 309 A N 2.879 125.706 122.820 0.011 0.000 2.450 309 A HA 0.444 4.760 4.320 -0.006 0.000 0.255 309 A C -1.946 175.650 177.584 0.020 0.000 1.096 309 A CA -1.010 51.031 52.037 0.006 0.000 0.778 309 A CB -0.606 18.385 19.000 -0.016 0.000 1.031 309 A HN -0.008 nan 8.150 nan 0.000 0.494 310 P HA 0.241 nan 4.420 nan 0.000 0.278 310 P C 0.032 177.355 177.300 0.039 0.000 1.238 310 P CA -0.276 62.858 63.100 0.057 0.000 0.794 310 P CB 1.014 32.774 31.700 0.101 0.000 0.955 311 S N 0.967 116.694 115.700 0.044 0.000 2.576 311 S HA 0.217 4.683 4.470 -0.006 0.000 0.272 311 S C 1.659 176.303 174.600 0.072 0.000 1.352 311 S CA -0.084 58.143 58.200 0.045 0.000 1.021 311 S CB 0.140 63.370 63.200 0.050 0.000 0.887 311 S HN 0.614 nan 8.310 nan 0.000 0.542 312 A N 1.725 124.585 122.820 0.067 0.000 1.915 312 A HA -0.190 4.126 4.320 -0.006 0.000 0.220 312 A C 2.518 180.257 177.584 0.258 0.000 1.198 312 A CA 2.569 54.686 52.037 0.133 0.000 0.647 312 A CB -1.723 17.348 19.000 0.118 0.000 0.825 312 A HN 0.999 nan 8.150 nan 0.000 0.456 313 S N -0.766 115.043 115.700 0.181 0.000 2.343 313 S HA -0.049 4.418 4.470 -0.006 0.000 0.219 313 S C 2.248 176.951 174.600 0.172 0.000 1.033 313 S CA 1.870 60.176 58.200 0.176 0.000 1.014 313 S CB -0.666 62.597 63.200 0.104 0.000 0.915 313 S HN 1.045 nan 8.310 nan 0.000 0.435 314 A N 0.700 123.594 122.820 0.123 0.000 1.917 314 A HA -0.107 4.210 4.320 -0.006 0.000 0.219 314 A C 2.040 179.675 177.584 0.084 0.000 1.182 314 A CA 1.958 54.051 52.037 0.093 0.000 0.633 314 A CB -1.251 17.792 19.000 0.071 0.000 0.819 314 A HN 0.724 nan 8.150 nan 0.000 0.448 315 F N -0.812 119.091 119.950 -0.079 0.000 2.202 315 F HA -0.145 4.378 4.527 -0.006 0.000 0.301 315 F C 1.706 177.309 175.800 -0.327 0.000 1.082 315 F CA 1.657 59.514 58.000 -0.238 0.000 1.313 315 F CB -0.247 38.525 39.000 -0.379 0.000 1.024 315 F HN 0.220 nan 8.300 nan 0.000 0.495 316 F N -0.816 119.179 119.950 0.075 0.000 2.569 316 F HA 0.196 4.720 4.527 -0.006 0.000 0.295 316 F C 2.414 178.185 175.800 -0.048 0.000 1.115 316 F CA 0.739 58.730 58.000 -0.015 0.000 1.450 316 F CB -0.282 38.767 39.000 0.082 0.000 1.107 316 F HN 0.005 nan 8.300 nan 0.000 0.563 317 G N -1.039 107.827 108.800 0.110 0.000 2.709 317 G HA2 0.023 3.979 3.960 -0.006 0.000 0.208 317 G HA3 0.023 3.979 3.960 -0.006 0.000 0.208 317 G C 1.529 176.433 174.900 0.006 0.000 1.129 317 G CA -0.003 45.136 45.100 0.065 0.000 0.793 317 G HN 0.116 nan 8.290 nan 0.000 0.524 318 M N 0.951 120.535 119.600 -0.027 0.000 2.287 318 M HA 0.134 4.610 4.480 -0.006 0.000 0.266 318 M C 0.991 177.231 176.300 -0.100 0.000 1.079 318 M CA 0.494 55.767 55.300 -0.046 0.000 1.146 318 M CB 0.050 32.632 32.600 -0.030 0.000 1.374 318 M HN -0.010 nan 8.290 nan 0.000 0.435 319 S N 0.428 116.009 115.700 -0.199 0.000 2.669 319 S HA 0.333 4.799 4.470 -0.006 0.000 0.270 319 S C 0.185 174.627 174.600 -0.263 0.000 1.225 319 S CA -0.615 57.415 58.200 -0.284 0.000 0.991 319 S CB 0.771 63.627 63.200 -0.573 0.000 0.987 319 S HN 0.264 nan 8.310 nan 0.000 0.552 320 R N 1.558 121.847 120.500 -0.352 0.000 2.230 320 R HA 0.353 4.689 4.340 -0.006 0.000 0.337 320 R C -0.773 175.319 176.300 -0.346 0.000 1.063 320 R CA -0.334 55.533 56.100 -0.388 0.000 0.935 320 R CB 0.169 30.109 30.300 -0.601 0.000 1.121 320 R HN 0.410 nan 8.270 nan 0.000 0.486 321 I N 1.855 122.322 120.570 -0.172 0.000 2.385 321 I HA 0.462 4.629 4.170 -0.006 0.000 0.294 321 I C 0.962 177.080 176.117 0.002 0.000 0.988 321 I CA -0.249 61.015 61.300 -0.060 0.000 1.265 321 I CB 1.324 39.356 38.000 0.053 0.000 1.388 321 I HN 0.655 nan 8.210 nan 0.000 0.480 322 G N 4.805 113.637 108.800 0.054 0.000 2.921 322 G HA2 0.745 4.701 3.960 -0.006 0.000 0.291 322 G HA3 0.745 4.701 3.960 -0.006 0.000 0.291 322 G C -1.653 173.321 174.900 0.123 0.000 1.370 322 G CA -0.590 44.554 45.100 0.074 0.000 0.847 322 G HN 0.414 nan 8.290 nan 0.000 0.532 323 M N 0.368 120.036 119.600 0.113 0.000 2.238 323 M HA 0.521 4.998 4.480 -0.006 0.000 0.278 323 M C -1.359 175.018 176.300 0.128 0.000 1.040 323 M CA -0.283 55.100 55.300 0.138 0.000 0.969 323 M CB 2.263 34.932 32.600 0.114 0.000 1.694 323 M HN 0.541 nan 8.290 nan 0.000 0.472 324 E N 2.685 122.989 120.200 0.173 0.000 2.238 324 E HA 0.745 5.091 4.350 -0.006 0.000 0.267 324 E C -1.657 175.071 176.600 0.214 0.000 0.887 324 E CA -0.795 55.696 56.400 0.152 0.000 0.769 324 E CB 2.045 31.805 29.700 0.100 0.000 1.187 324 E HN 0.531 nan 8.360 nan 0.000 0.416 325 V N 4.272 124.280 119.914 0.156 0.000 2.340 325 V HA 0.232 4.349 4.120 -0.006 0.000 0.277 325 V C 0.400 176.580 176.094 0.142 0.000 1.017 325 V CA -0.518 61.874 62.300 0.154 0.000 0.820 325 V CB 0.799 32.681 31.823 0.099 0.000 1.028 325 V HN 0.868 nan 8.190 nan 0.000 0.436 326 T N 2.640 117.316 114.554 0.203 0.000 2.902 326 T HA 0.507 4.854 4.350 -0.006 0.000 0.287 326 T C -1.363 173.416 174.700 0.132 0.000 1.048 326 T CA -1.304 60.897 62.100 0.169 0.000 0.941 326 T CB 1.090 70.095 68.868 0.228 0.000 1.432 326 T HN 0.357 nan 8.240 nan 0.000 0.586 327 P HA 0.181 nan 4.420 nan 0.000 0.219 327 P C 1.941 179.305 177.300 0.106 0.000 1.154 327 P CA 0.447 63.602 63.100 0.091 0.000 0.826 327 P CB -0.211 31.533 31.700 0.073 0.000 0.795 328 S N -1.099 114.703 115.700 0.170 0.000 2.414 328 S HA 0.002 4.469 4.470 -0.006 0.000 0.238 328 S C 1.266 175.916 174.600 0.083 0.000 1.055 328 S CA 1.774 60.096 58.200 0.203 0.000 1.174 328 S CB -0.916 62.577 63.200 0.488 0.000 1.087 328 S HN 0.463 nan 8.310 nan 0.000 0.428 329 G N -1.705 107.145 108.800 0.083 0.000 2.356 329 G HA2 0.377 4.333 3.960 -0.006 0.000 0.281 329 G HA3 0.377 4.333 3.960 -0.006 0.000 0.281 329 G C -1.468 173.417 174.900 -0.025 0.000 1.246 329 G CA -0.371 44.686 45.100 -0.072 0.000 0.889 329 G HN 0.194 nan 8.290 nan 0.000 0.486 330 T N 1.032 115.520 114.554 -0.110 0.000 2.767 330 T HA 0.534 4.880 4.350 -0.006 0.000 0.288 330 T C -1.082 173.541 174.700 -0.128 0.000 0.963 330 T CA 0.199 62.297 62.100 -0.003 0.000 1.019 330 T CB 0.645 69.518 68.868 0.008 0.000 0.923 330 T HN 0.381 nan 8.240 nan 0.000 0.468 331 W N 2.193 123.533 121.300 0.066 0.000 2.570 331 W HA 0.599 5.255 4.660 -0.007 0.000 0.337 331 W C -0.275 176.310 176.519 0.110 0.000 1.067 331 W CA -1.094 56.304 57.345 0.088 0.000 1.229 331 W CB 0.864 30.372 29.460 0.081 0.000 1.355 331 W HN 0.389 nan 8.180 nan 0.000 0.555 332 L N 4.187 125.644 121.223 0.391 0.000 2.261 332 L HA 0.382 4.718 4.340 -0.006 0.000 0.289 332 L C 0.608 177.708 176.870 0.384 0.000 1.059 332 L CA -0.190 54.854 54.840 0.340 0.000 0.816 332 L CB 0.244 42.501 42.059 0.331 0.000 1.191 332 L HN 0.628 nan 8.230 nan 0.000 0.431 333 T N 1.463 116.182 114.554 0.274 0.000 2.847 333 T HA 0.544 4.890 4.350 -0.006 0.000 0.279 333 T C -0.683 174.155 174.700 0.230 0.000 0.984 333 T CA -0.424 61.794 62.100 0.196 0.000 0.988 333 T CB 1.557 70.471 68.868 0.076 0.000 1.040 333 T HN 0.531 nan 8.240 nan 0.000 0.528 334 Y N -1.227 119.082 120.300 0.016 0.000 2.521 334 Y HA 0.662 5.208 4.550 -0.006 0.000 0.328 334 Y C -1.062 174.813 175.900 -0.042 0.000 1.151 334 Y CA -1.418 56.607 58.100 -0.126 0.000 1.054 334 Y CB 0.427 38.766 38.460 -0.203 0.000 1.338 334 Y HN 1.294 nan 8.280 nan 0.000 0.453 335 H N 0.840 119.880 119.070 -0.049 0.000 3.042 335 H HA 0.951 5.503 4.556 -0.007 0.000 0.346 335 H C -0.770 174.525 175.328 -0.054 0.000 1.294 335 H CA -0.785 55.218 56.048 -0.076 0.000 1.141 335 H CB 1.713 31.407 29.762 -0.113 0.000 1.872 335 H HN 1.407 nan 8.280 nan 0.000 0.541 336 G N -0.493 108.420 108.800 0.188 0.000 2.430 336 G HA2 0.714 4.670 3.960 -0.006 0.000 0.300 336 G HA3 0.714 4.670 3.960 -0.006 0.000 0.300 336 G C -1.869 173.073 174.900 0.069 0.000 1.330 336 G CA -0.459 44.696 45.100 0.092 0.000 0.813 336 G HN 1.317 nan 8.290 nan 0.000 0.487 337 A N -0.341 122.502 122.820 0.038 0.000 2.456 337 A HA 0.708 5.024 4.320 -0.006 0.000 0.288 337 A C -1.298 176.294 177.584 0.015 0.000 1.042 337 A CA -0.382 51.666 52.037 0.019 0.000 0.738 337 A CB 0.993 20.002 19.000 0.016 0.000 1.266 337 A HN 0.811 nan 8.150 nan 0.000 0.407 338 I N 2.060 122.635 120.570 0.008 0.000 2.330 338 I HA 0.290 4.457 4.170 -0.006 0.000 0.289 338 I C 0.379 176.501 176.117 0.007 0.000 1.001 338 I CA -0.404 60.910 61.300 0.024 0.000 1.193 338 I CB 1.728 39.757 38.000 0.048 0.000 1.345 338 I HN 0.678 nan 8.210 nan 0.000 0.461 339 K N 6.098 126.514 120.400 0.026 0.000 2.412 339 K HA 0.274 4.590 4.320 -0.006 0.000 0.284 339 K C -0.890 175.742 176.600 0.054 0.000 1.046 339 K CA -0.187 56.115 56.287 0.026 0.000 0.999 339 K CB 0.384 32.898 32.500 0.022 0.000 0.941 339 K HN 0.406 nan 8.250 nan 0.000 0.474 340 L N 3.939 125.193 121.223 0.052 0.000 2.326 340 L HA 0.138 4.474 4.340 -0.006 0.000 0.278 340 L C -0.068 176.869 176.870 0.111 0.000 1.092 340 L CA -0.027 54.889 54.840 0.127 0.000 0.810 340 L CB 1.255 43.395 42.059 0.136 0.000 1.153 340 L HN 0.654 nan 8.230 nan 0.000 0.439 341 D N 1.614 122.099 120.400 0.141 0.000 2.455 341 D HA 0.019 4.655 4.640 -0.006 0.000 0.234 341 D C 0.806 177.005 176.300 -0.167 0.000 1.224 341 D CA 0.060 54.068 54.000 0.014 0.000 0.999 341 D CB 0.281 41.114 40.800 0.054 0.000 1.072 341 D HN 0.535 nan 8.370 nan 0.000 0.514 342 D N 2.182 122.250 120.400 -0.552 0.000 2.640 342 D HA -0.287 4.349 4.640 -0.006 0.000 0.193 342 D C 1.153 177.139 176.300 -0.524 0.000 1.063 342 D CA 1.520 54.909 54.000 -1.019 0.000 0.923 342 D CB 0.164 40.612 40.800 -0.588 0.000 0.883 342 D HN 0.521 nan 8.370 nan 0.000 0.463 343 K N -0.188 120.074 120.400 -0.230 0.000 2.367 343 K HA 0.042 4.358 4.320 -0.006 0.000 0.194 343 K C 0.205 176.798 176.600 -0.013 0.000 1.027 343 K CA -0.191 56.038 56.287 -0.097 0.000 1.075 343 K CB 0.466 32.923 32.500 -0.072 0.000 0.845 343 K HN 0.108 nan 8.250 nan 0.000 0.529 344 D N 2.725 123.144 120.400 0.032 0.000 2.458 344 D HA -0.015 4.621 4.640 -0.006 0.000 0.243 344 D C -1.437 174.938 176.300 0.126 0.000 1.146 344 D CA -1.643 52.412 54.000 0.091 0.000 0.877 344 D CB 1.271 42.158 40.800 0.145 0.000 1.176 344 D HN -0.017 nan 8.370 nan 0.000 0.461 345 P HA -0.088 nan 4.420 nan 0.000 0.233 345 P C 0.823 178.196 177.300 0.121 0.000 1.167 345 P CA 0.658 63.818 63.100 0.099 0.000 0.770 345 P CB 0.356 32.093 31.700 0.061 0.000 0.837 346 Q N -1.541 118.336 119.800 0.127 0.000 2.466 346 Q HA 0.001 4.338 4.340 -0.006 0.000 0.210 346 Q C 1.487 177.590 176.000 0.172 0.000 0.961 346 Q CA -0.061 55.815 55.803 0.122 0.000 0.953 346 Q CB -0.572 28.224 28.738 0.098 0.000 1.011 346 Q HN 0.230 nan 8.270 nan 0.000 0.516 347 F N 1.377 121.361 119.950 0.056 0.000 2.010 347 F HA -0.318 4.206 4.527 -0.006 0.000 0.296 347 F C 1.815 177.641 175.800 0.044 0.000 1.146 347 F CA 1.715 59.750 58.000 0.059 0.000 1.181 347 F CB 0.089 39.113 39.000 0.040 0.000 0.965 347 F HN -0.097 nan 8.300 nan 0.000 0.480 348 K N 0.160 120.449 120.400 -0.185 0.000 2.044 348 K HA -0.318 3.998 4.320 -0.006 0.000 0.224 348 K C 1.577 178.044 176.600 -0.221 0.000 1.056 348 K CA 2.400 58.530 56.287 -0.261 0.000 0.962 348 K CB -0.796 31.686 32.500 -0.030 0.000 0.730 348 K HN 0.325 nan 8.250 nan 0.000 0.453 349 D N -0.071 120.272 120.400 -0.095 0.000 2.221 349 D HA -0.117 4.519 4.640 -0.006 0.000 0.204 349 D C 1.442 177.708 176.300 -0.057 0.000 0.982 349 D CA 1.091 55.052 54.000 -0.065 0.000 0.857 349 D CB -0.304 40.485 40.800 -0.018 0.000 0.934 349 D HN 0.338 nan 8.370 nan 0.000 0.475 350 N N -0.641 118.023 118.700 -0.061 0.000 2.207 350 N HA -0.095 4.641 4.740 -0.006 0.000 0.182 350 N C 2.007 177.461 175.510 -0.094 0.000 1.020 350 N CA 0.938 54.012 53.050 0.040 0.000 0.858 350 N CB 0.310 38.922 38.487 0.208 0.000 0.991 350 N HN 0.100 nan 8.380 nan 0.000 0.427 351 V N 1.069 120.808 119.914 -0.291 0.000 2.307 351 V HA -0.138 3.978 4.120 -0.006 0.000 0.245 351 V C 2.090 178.098 176.094 -0.144 0.000 1.045 351 V CA 1.492 63.630 62.300 -0.270 0.000 1.024 351 V CB -0.803 30.789 31.823 -0.386 0.000 0.651 351 V HN 0.303 nan 8.190 nan 0.000 0.449 352 I N -0.783 119.704 120.570 -0.139 0.000 2.493 352 I HA -0.082 4.085 4.170 -0.006 0.000 0.254 352 I C 2.311 178.396 176.117 -0.053 0.000 1.160 352 I CA 1.698 62.942 61.300 -0.094 0.000 1.445 352 I CB -0.925 37.020 38.000 -0.092 0.000 1.086 352 I HN 0.310 nan 8.210 nan 0.000 0.433 353 L N -0.348 120.867 121.223 -0.013 0.000 2.201 353 L HA -0.101 4.235 4.340 -0.006 0.000 0.212 353 L C 2.201 179.202 176.870 0.218 0.000 1.105 353 L CA 1.037 55.927 54.840 0.083 0.000 0.775 353 L CB -0.084 42.043 42.059 0.114 0.000 0.913 353 L HN 0.344 nan 8.230 nan 0.000 0.440 354 L N -0.650 120.662 121.223 0.149 0.000 2.202 354 L HA -0.057 4.279 4.340 -0.006 0.000 0.205 354 L C 2.054 179.013 176.870 0.147 0.000 1.083 354 L CA 1.380 56.366 54.840 0.243 0.000 0.790 354 L CB -1.320 40.803 42.059 0.108 0.000 0.942 354 L HN 0.292 nan 8.230 nan 0.000 0.452 355 N N -0.496 118.221 118.700 0.028 0.000 2.025 355 N HA -0.231 4.505 4.740 -0.006 0.000 0.194 355 N C 1.729 177.180 175.510 -0.098 0.000 1.044 355 N CA 0.962 53.993 53.050 -0.033 0.000 0.851 355 N CB -0.095 38.358 38.487 -0.057 0.000 1.036 355 N HN 0.083 nan 8.380 nan 0.000 0.422 356 K N 1.016 121.323 120.400 -0.155 0.000 2.127 356 K HA -0.212 4.104 4.320 -0.006 0.000 0.212 356 K C 1.541 177.888 176.600 -0.423 0.000 1.050 356 K CA 1.677 57.769 56.287 -0.324 0.000 0.929 356 K CB -0.424 31.791 32.500 -0.474 0.000 0.715 356 K HN 0.553 nan 8.250 nan 0.000 0.457 357 H N -0.963 117.959 119.070 -0.246 0.000 2.547 357 H HA 0.154 4.705 4.556 -0.008 0.000 0.272 357 H C 0.503 175.535 175.328 -0.493 0.000 0.971 357 H CA -0.115 55.605 56.048 -0.547 0.000 1.245 357 H CB 0.349 29.433 29.762 -1.129 0.000 1.440 357 H HN 0.072 nan 8.280 nan 0.000 0.540 358 I N 3.320 123.820 120.570 -0.117 0.000 2.680 358 I HA -0.144 4.022 4.170 -0.006 0.000 0.286 358 I C 0.085 176.162 176.117 -0.066 0.000 1.144 358 I CA 0.639 61.951 61.300 0.019 0.000 1.370 358 I CB 0.039 38.087 38.000 0.081 0.000 1.420 358 I HN 0.128 nan 8.210 nan 0.000 0.540 359 D N 3.995 124.360 120.400 -0.058 0.000 3.068 359 D HA -0.216 4.420 4.640 -0.006 0.000 0.218 359 D C 1.353 177.390 176.300 -0.439 0.000 1.145 359 D CA 1.049 54.920 54.000 -0.215 0.000 0.896 359 D CB -0.793 39.885 40.800 -0.203 0.000 1.105 359 D HN 0.701 nan 8.370 nan 0.000 0.423 360 A N -0.057 122.583 122.820 -0.300 0.000 1.978 360 A HA -0.201 4.116 4.320 -0.006 0.000 0.220 360 A C 1.951 179.106 177.584 -0.715 0.000 1.170 360 A CA 1.935 53.792 52.037 -0.300 0.000 0.636 360 A CB -0.986 17.969 19.000 -0.074 0.000 0.810 360 A HN 0.603 nan 8.150 nan 0.000 0.448 361 Y N -0.124 119.577 120.300 -0.998 0.000 2.365 361 Y HA -0.151 4.394 4.550 -0.007 0.000 0.287 361 Y C 1.743 177.118 175.900 -0.875 0.000 1.162 361 Y CA 1.603 58.659 58.100 -1.739 0.000 1.260 361 Y CB -0.640 37.294 38.460 -0.876 0.000 0.976 361 Y HN 0.206 nan 8.280 nan 0.000 0.548 362 K N 0.112 119.738 120.400 -1.289 0.000 2.211 362 K HA -0.071 4.245 4.320 -0.006 0.000 0.203 362 K C 1.699 178.111 176.600 -0.314 0.000 1.050 362 K CA 1.700 57.545 56.287 -0.737 0.000 0.945 362 K CB -0.112 32.017 32.500 -0.618 0.000 0.732 362 K HN 0.663 nan 8.250 nan 0.000 0.451 363 T N -2.619 111.797 114.554 -0.230 0.000 3.003 363 T HA 0.180 4.526 4.350 -0.006 0.000 0.261 363 T C 0.298 175.080 174.700 0.137 0.000 1.003 363 T CA -0.599 61.477 62.100 -0.039 0.000 0.917 363 T CB -0.046 68.795 68.868 -0.046 0.000 1.084 363 T HN -0.207 nan 8.240 nan 0.000 0.522 364 F N 4.626 124.548 119.950 -0.047 0.000 2.480 364 F HA 0.145 4.668 4.527 -0.006 0.000 0.409 364 F C -0.805 174.992 175.800 -0.006 0.000 0.979 364 F CA -1.866 56.127 58.000 -0.012 0.000 1.184 364 F CB -0.615 38.400 39.000 0.024 0.000 0.925 364 F HN 0.224 nan 8.300 nan 0.000 0.543 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.141 63.100 0.068 0.000 0.800 365 P CB 0.000 31.712 31.700 0.020 0.000 0.726