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 3ma2_1_C DATA FIRST_RESID 301 DATA SEQUENCE cTcAPVHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE XXXXAADIRF VYTPAMESVc GYFHRSXNRS EEFLIAGKLQ DGLLHITLcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGc 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 301 c HA 0.000 nan 4.570 nan 0.000 0.325 301 c C 0.000 174.115 174.090 0.042 0.000 1.270 301 c CA 0.000 56.355 56.329 0.043 0.000 1.963 301 c CB 0.000 42.546 42.510 0.060 0.000 2.134 302 T N 4.900 119.480 114.554 0.043 0.000 2.847 302 T HA 0.546 4.895 4.350 -0.002 0.000 0.291 302 T C -0.354 174.375 174.700 0.048 0.000 0.998 302 T CA -0.208 61.917 62.100 0.040 0.000 0.967 302 T CB 0.637 69.524 68.868 0.032 0.000 0.954 302 T HN 0.852 nan 8.240 nan 0.000 0.441 303 c N 2.930 121.563 118.600 0.055 0.000 2.358 303 c HA 0.813 5.382 4.570 -0.002 0.000 0.342 303 c C 1.200 175.324 174.090 0.057 0.000 1.234 303 c CA -1.071 55.296 56.329 0.064 0.000 1.969 303 c CB 0.203 42.761 42.510 0.081 0.000 2.346 303 c HN 1.014 nan 8.230 nan 0.000 0.525 304 A N 4.819 127.672 122.820 0.055 0.000 2.491 304 A HA 0.484 4.802 4.320 -0.002 0.000 0.261 304 A C -1.783 175.837 177.584 0.060 0.000 1.101 304 A CA -0.497 51.567 52.037 0.045 0.000 0.772 304 A CB -0.494 18.528 19.000 0.037 0.000 1.043 304 A HN 0.788 nan 8.150 nan 0.000 0.501 305 P HA 0.399 nan 4.420 nan 0.000 0.268 305 P C -0.529 176.833 177.300 0.103 0.000 1.205 305 P CA 0.101 63.253 63.100 0.086 0.000 0.771 305 P CB 0.738 32.486 31.700 0.081 0.000 0.858 306 V N 3.455 123.471 119.914 0.170 0.000 2.350 306 V HA 0.262 4.381 4.120 -0.002 0.000 0.285 306 V C 0.175 176.448 176.094 0.298 0.000 1.014 306 V CA -1.144 61.274 62.300 0.196 0.000 0.831 306 V CB 0.058 32.007 31.823 0.209 0.000 1.000 306 V HN 0.457 nan 8.190 nan 0.000 0.433 307 H N 6.515 125.624 119.070 0.065 0.000 3.157 307 H HA 0.115 4.669 4.556 -0.002 0.000 0.299 307 H C -1.547 173.737 175.328 -0.072 0.000 0.961 307 H CA -1.295 54.758 56.048 0.007 0.000 1.428 307 H CB 0.644 30.383 29.762 -0.037 0.000 1.459 307 H HN 0.553 nan 8.280 nan 0.000 0.566 308 P HA -0.244 nan 4.420 nan 0.000 0.217 308 P C 1.592 178.543 177.300 -0.583 0.000 1.151 308 P CA 1.571 64.419 63.100 -0.420 0.000 0.849 308 P CB 0.383 31.787 31.700 -0.494 0.000 0.787 309 Q N -0.648 118.683 119.800 -0.781 0.000 2.119 309 Q HA -0.149 4.190 4.340 -0.002 0.000 0.201 309 Q C 2.162 177.950 176.000 -0.353 0.000 0.972 309 Q CA 2.431 57.632 55.803 -1.004 0.000 0.847 309 Q CB -1.410 26.824 28.738 -0.840 0.000 0.903 309 Q HN 0.192 nan 8.270 nan 0.000 0.433 310 T N -1.388 113.069 114.554 -0.161 0.000 2.904 310 T HA 0.066 4.415 4.350 -0.002 0.000 0.267 310 T C 1.713 176.433 174.700 0.033 0.000 1.059 310 T CA 1.196 63.275 62.100 -0.035 0.000 1.137 310 T CB -0.444 68.412 68.868 -0.020 0.000 0.879 310 T HN 0.405 nan 8.240 nan 0.000 0.467 311 A N 0.413 123.266 122.820 0.055 0.000 1.940 311 A HA 0.024 4.342 4.320 -0.002 0.000 0.219 311 A C 2.034 179.720 177.584 0.169 0.000 1.176 311 A CA 1.666 53.786 52.037 0.139 0.000 0.631 311 A CB -1.159 17.969 19.000 0.214 0.000 0.814 311 A HN 0.671 nan 8.150 nan 0.000 0.446 312 F N 0.241 120.210 119.950 0.032 0.000 2.113 312 F HA -0.214 4.312 4.527 -0.002 0.000 0.297 312 F C 2.481 178.328 175.800 0.078 0.000 1.103 312 F CA 1.959 60.032 58.000 0.122 0.000 1.248 312 F CB -0.406 38.647 39.000 0.088 0.000 0.999 312 F HN 0.299 nan 8.300 nan 0.000 0.475 313 c N 0.877 119.612 118.600 0.224 0.000 2.425 313 c HA -0.142 4.427 4.570 -0.002 0.000 0.277 313 c C 2.298 176.413 174.090 0.041 0.000 1.280 313 c CA 1.133 57.546 56.329 0.140 0.000 1.744 313 c CB -1.461 41.114 42.510 0.109 0.000 1.989 313 c HN 0.525 nan 8.230 nan 0.000 0.491 314 N N 1.035 119.757 118.700 0.037 0.000 2.446 314 N HA 0.010 4.749 4.740 -0.002 0.000 0.179 314 N C 0.516 176.030 175.510 0.007 0.000 1.054 314 N CA 0.445 53.510 53.050 0.026 0.000 0.905 314 N CB -0.164 38.348 38.487 0.042 0.000 0.973 314 N HN 0.410 nan 8.380 nan 0.000 0.448 315 S N 0.842 116.528 115.700 -0.022 0.000 2.584 315 S HA 0.149 4.618 4.470 -0.002 0.000 0.273 315 S C 0.678 175.227 174.600 -0.086 0.000 1.311 315 S CA -0.655 57.519 58.200 -0.043 0.000 1.034 315 S CB 1.459 64.631 63.200 -0.047 0.000 0.939 315 S HN 0.159 nan 8.310 nan 0.000 0.513 316 D N 0.847 121.210 120.400 -0.061 0.000 2.213 316 D HA 0.090 4.729 4.640 -0.002 0.000 0.205 316 D C 0.062 176.293 176.300 -0.116 0.000 0.961 316 D CA 0.888 54.844 54.000 -0.074 0.000 0.853 316 D CB 0.165 40.940 40.800 -0.042 0.000 0.967 316 D HN 0.280 nan 8.370 nan 0.000 0.496 317 L N 1.073 122.229 121.223 -0.112 0.000 2.381 317 L HA 0.364 4.703 4.340 -0.002 0.000 0.274 317 L C -0.969 175.822 176.870 -0.131 0.000 0.988 317 L CA -0.667 54.089 54.840 -0.140 0.000 0.824 317 L CB 3.019 45.014 42.059 -0.106 0.000 1.263 317 L HN -0.344 nan 8.230 nan 0.000 0.410 318 V N 5.070 124.893 119.914 -0.152 0.000 2.444 318 V HA 0.586 4.705 4.120 -0.002 0.000 0.294 318 V C -0.159 175.925 176.094 -0.017 0.000 1.022 318 V CA -0.460 61.817 62.300 -0.039 0.000 0.850 318 V CB 1.723 33.560 31.823 0.023 0.000 0.992 318 V HN 0.639 nan 8.190 nan 0.000 0.426 319 I N 1.778 122.321 120.570 -0.044 0.000 3.095 319 I HA 0.765 4.934 4.170 -0.002 0.000 0.310 319 I C -0.818 175.225 176.117 -0.123 0.000 1.196 319 I CA -1.259 59.946 61.300 -0.159 0.000 0.985 319 I CB 2.528 40.405 38.000 -0.204 0.000 1.250 319 I HN 0.552 nan 8.210 nan 0.000 0.446 320 R N 2.628 122.978 120.500 -0.251 0.000 2.460 320 R HA 0.901 5.240 4.340 -0.002 0.000 0.303 320 R C -1.173 175.009 176.300 -0.197 0.000 0.968 320 R CA -0.271 55.707 56.100 -0.204 0.000 0.889 320 R CB 1.844 31.916 30.300 -0.381 0.000 1.123 320 R HN 1.030 nan 8.270 nan 0.000 0.455 321 A N 3.256 126.009 122.820 -0.111 0.000 2.601 321 A HA 0.465 4.784 4.320 -0.002 0.000 0.291 321 A C -1.653 175.902 177.584 -0.048 0.000 1.075 321 A CA -1.022 50.923 52.037 -0.152 0.000 0.671 321 A CB 1.566 20.398 19.000 -0.279 0.000 1.277 321 A HN 0.689 nan 8.150 nan 0.000 0.417 322 K N 0.391 120.731 120.400 -0.100 0.000 2.221 322 K HA 0.609 4.928 4.320 -0.002 0.000 0.258 322 K C -1.594 174.905 176.600 -0.168 0.000 0.944 322 K CA -0.248 56.053 56.287 0.024 0.000 0.823 322 K CB 1.627 34.153 32.500 0.044 0.000 1.113 322 K HN 0.433 nan 8.250 nan 0.000 0.431 323 F N 1.663 121.542 119.950 -0.118 0.000 2.444 323 F HA 0.076 4.603 4.527 -0.001 0.000 0.360 323 F C 1.152 176.895 175.800 -0.095 0.000 1.106 323 F CA -0.341 57.514 58.000 -0.242 0.000 1.170 323 F CB 1.018 39.643 39.000 -0.626 0.000 1.113 323 F HN 0.271 nan 8.300 nan 0.000 0.521 324 V N 2.996 122.927 119.914 0.028 0.000 3.578 324 V HA 0.430 4.549 4.120 -0.002 0.000 0.290 324 V C 0.824 176.945 176.094 0.046 0.000 1.376 324 V CA 0.705 63.014 62.300 0.015 0.000 1.083 324 V CB -0.088 31.694 31.823 -0.069 0.000 0.911 324 V HN 0.907 nan 8.190 nan 0.000 0.433 325 G N -0.520 108.337 108.800 0.095 0.000 2.441 325 G HA2 0.402 4.361 3.960 -0.002 0.000 0.294 325 G HA3 0.402 4.361 3.960 -0.002 0.000 0.294 325 G C -0.485 174.487 174.900 0.120 0.000 1.393 325 G CA 0.043 45.198 45.100 0.091 0.000 0.796 325 G HN 0.046 nan 8.290 nan 0.000 0.494 326 T N 1.029 115.625 114.554 0.070 0.000 2.932 326 T HA 0.499 4.848 4.350 -0.002 0.000 0.312 326 T C -2.047 172.613 174.700 -0.067 0.000 1.071 326 T CA -0.731 61.389 62.100 0.033 0.000 1.128 326 T CB 1.135 70.010 68.868 0.011 0.000 0.984 326 T HN 0.445 nan 8.240 nan 0.000 0.549 327 P HA 0.217 nan 4.420 nan 0.000 0.272 327 P C -0.628 176.509 177.300 -0.271 0.000 1.223 327 P CA -0.380 62.402 63.100 -0.529 0.000 0.784 327 P CB 0.555 31.664 31.700 -0.986 0.000 0.923 328 E N 0.634 120.695 120.200 -0.233 0.000 2.109 328 E HA 0.307 4.656 4.350 -0.002 0.000 0.278 328 E C -0.602 175.913 176.600 -0.141 0.000 0.954 328 E CA -0.902 55.415 56.400 -0.138 0.000 0.779 328 E CB 1.163 30.805 29.700 -0.097 0.000 1.093 328 E HN 0.141 nan 8.360 nan 0.000 0.401 329 V N 3.829 123.680 119.914 -0.105 0.000 2.408 329 V HA 0.042 4.161 4.120 -0.002 0.000 0.267 329 V C 0.328 176.407 176.094 -0.026 0.000 1.047 329 V CA -0.685 61.572 62.300 -0.072 0.000 0.937 329 V CB 0.630 32.420 31.823 -0.054 0.000 0.999 329 V HN 0.599 nan 8.190 nan 0.000 0.472 330 N N 4.961 123.664 118.700 0.006 0.000 2.469 330 N HA 0.112 4.850 4.740 -0.002 0.000 0.239 330 N C 1.089 176.621 175.510 0.037 0.000 1.053 330 N CA -0.271 52.796 53.050 0.029 0.000 0.937 330 N CB 1.279 39.803 38.487 0.061 0.000 1.163 330 N HN 0.559 nan 8.380 nan 0.000 0.509 331 Q N 1.156 120.969 119.800 0.022 0.000 2.364 331 Q HA -0.087 4.252 4.340 -0.002 0.000 0.209 331 Q C 1.444 177.462 176.000 0.030 0.000 0.977 331 Q CA 1.227 57.043 55.803 0.022 0.000 0.885 331 Q CB -0.399 28.348 28.738 0.014 0.000 0.941 331 Q HN 0.764 nan 8.270 nan 0.000 0.464 332 T N -2.653 111.922 114.554 0.035 0.000 3.067 332 T HA -0.003 4.346 4.350 -0.002 0.000 0.257 332 T C 1.654 176.388 174.700 0.057 0.000 1.105 332 T CA 1.160 63.282 62.100 0.036 0.000 1.104 332 T CB -0.020 68.864 68.868 0.026 0.000 0.925 332 T HN 0.306 nan 8.240 nan 0.000 0.498 333 T N -0.564 114.041 114.554 0.086 0.000 3.040 333 T HA 0.403 4.752 4.350 -0.002 0.000 0.266 333 T C 0.897 175.704 174.700 0.178 0.000 1.005 333 T CA -0.311 61.877 62.100 0.145 0.000 0.906 333 T CB -0.622 68.360 68.868 0.191 0.000 1.082 333 T HN 0.374 nan 8.240 nan 0.000 0.531 334 L N 0.231 121.508 121.223 0.090 0.000 3.737 334 L HA -0.210 4.129 4.340 -0.002 0.000 0.418 334 L C -0.842 175.960 176.870 -0.113 0.000 1.216 334 L CA 0.405 55.247 54.840 0.004 0.000 0.915 334 L CB -2.246 39.791 42.059 -0.036 0.000 1.834 334 L HN 0.438 nan 8.230 nan 0.000 0.943 335 Y N -0.299 120.027 120.300 0.043 0.000 2.524 335 Y HA 0.575 5.124 4.550 -0.001 0.000 0.344 335 Y C 0.590 176.492 175.900 0.003 0.000 1.012 335 Y CA -0.603 57.531 58.100 0.056 0.000 1.068 335 Y CB 1.707 40.234 38.460 0.111 0.000 1.249 335 Y HN 0.185 nan 8.280 nan 0.000 0.468 336 Q N 2.333 122.195 119.800 0.103 0.000 2.399 336 Q HA 0.796 5.135 4.340 -0.002 0.000 0.276 336 Q C -1.422 174.514 176.000 -0.107 0.000 1.098 336 Q CA -1.444 54.316 55.803 -0.072 0.000 0.827 336 Q CB 3.070 31.656 28.738 -0.253 0.000 1.386 336 Q HN 0.760 nan 8.270 nan 0.000 0.443 337 R N 0.001 120.342 120.500 -0.265 0.000 2.725 337 R HA 0.591 4.930 4.340 -0.002 0.000 0.277 337 R C -1.748 174.389 176.300 -0.272 0.000 0.987 337 R CA -0.782 55.103 56.100 -0.357 0.000 0.901 337 R CB 1.333 31.180 30.300 -0.755 0.000 1.207 337 R HN 0.648 nan 8.270 nan 0.000 0.463 338 Y N 0.278 120.516 120.300 -0.103 0.000 2.364 338 Y HA 0.300 4.849 4.550 -0.002 0.000 0.340 338 Y C 0.020 175.888 175.900 -0.053 0.000 0.975 338 Y CA -0.790 57.305 58.100 -0.008 0.000 1.089 338 Y CB 2.269 40.792 38.460 0.106 0.000 1.192 338 Y HN 0.679 nan 8.280 nan 0.000 0.454 339 E N 4.628 124.874 120.200 0.077 0.000 2.313 339 E HA 0.546 4.894 4.350 -0.002 0.000 0.276 339 E C -0.961 175.455 176.600 -0.307 0.000 1.031 339 E CA -0.412 55.812 56.400 -0.294 0.000 0.857 339 E CB 0.750 30.308 29.700 -0.236 0.000 1.040 339 E HN 0.642 nan 8.360 nan 0.000 0.408 340 I N 0.191 120.480 120.570 -0.468 0.000 3.042 340 I HA 0.611 4.780 4.170 -0.002 0.000 0.310 340 I C -1.242 174.658 176.117 -0.362 0.000 1.117 340 I CA -1.292 59.737 61.300 -0.453 0.000 1.003 340 I CB 1.978 39.626 38.000 -0.587 0.000 1.228 340 I HN 0.205 nan 8.210 nan 0.000 0.443 341 K N 4.502 124.731 120.400 -0.284 0.000 2.507 341 K HA 0.488 4.807 4.320 -0.002 0.000 0.253 341 K C -1.213 175.265 176.600 -0.203 0.000 0.969 341 K CA -0.661 55.501 56.287 -0.209 0.000 0.908 341 K CB 1.263 33.678 32.500 -0.143 0.000 1.127 341 K HN 0.847 nan 8.250 nan 0.000 0.437 342 M N 4.412 123.890 119.600 -0.203 0.000 2.188 342 M HA 0.098 4.577 4.480 -0.002 0.000 0.354 342 M C 0.328 176.522 176.300 -0.177 0.000 1.342 342 M CA 0.481 55.660 55.300 -0.201 0.000 1.117 342 M CB 0.953 33.438 32.600 -0.192 0.000 1.670 342 M HN 0.856 nan 8.290 nan 0.000 0.466 343 T N 1.420 115.857 114.554 -0.196 0.000 2.990 343 T HA 0.337 4.686 4.350 -0.002 0.000 0.249 343 T C 0.424 174.981 174.700 -0.238 0.000 1.039 343 T CA -0.051 61.937 62.100 -0.187 0.000 1.036 343 T CB 0.387 69.147 68.868 -0.180 0.000 0.994 343 T HN 0.680 nan 8.240 nan 0.000 0.489 344 K N 0.250 120.449 120.400 -0.334 0.000 2.562 344 K HA 0.479 4.798 4.320 -0.002 0.000 0.267 344 K C -2.010 174.269 176.600 -0.534 0.000 0.938 344 K CA -0.673 55.357 56.287 -0.428 0.000 0.840 344 K CB 2.781 34.929 32.500 -0.587 0.000 1.390 344 K HN 0.199 nan 8.250 nan 0.000 0.428 345 M N 3.646 123.001 119.600 -0.408 0.000 2.180 345 M HA 0.292 4.771 4.480 -0.002 0.000 0.350 345 M C -0.965 175.105 176.300 -0.383 0.000 1.125 345 M CA -0.127 54.916 55.300 -0.429 0.000 1.031 345 M CB 0.666 33.010 32.600 -0.427 0.000 1.623 345 M HN 0.722 nan 8.290 nan 0.000 0.451 346 Y N 2.965 123.233 120.300 -0.053 0.000 2.481 346 Y HA 0.404 4.953 4.550 -0.002 0.000 0.258 346 Y C 0.319 176.329 175.900 0.183 0.000 1.103 346 Y CA -0.073 58.154 58.100 0.212 0.000 1.287 346 Y CB 0.502 39.191 38.460 0.382 0.000 1.108 346 Y HN 0.541 nan 8.280 nan 0.000 0.529 347 K N -1.228 119.095 120.400 -0.129 0.000 2.562 347 K HA 0.511 4.830 4.320 -0.002 0.000 0.267 347 K C -0.043 176.283 176.600 -0.457 0.000 0.938 347 K CA 0.119 56.266 56.287 -0.233 0.000 0.840 347 K CB 1.627 33.959 32.500 -0.280 0.000 1.390 347 K HN 0.089 nan 8.250 nan 0.000 0.428 348 G N 2.216 110.790 108.800 -0.376 0.000 2.183 348 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.168 348 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.168 348 G C -0.444 174.309 174.900 -0.244 0.000 1.008 348 G CA -0.329 44.607 45.100 -0.272 0.000 0.677 348 G HN 0.379 nan 8.290 nan 0.000 0.498 349 F N 1.644 121.603 119.950 0.015 0.000 2.595 349 F HA 0.486 5.012 4.527 -0.002 0.000 0.359 349 F C 1.362 177.167 175.800 0.009 0.000 1.147 349 F CA -0.109 57.897 58.000 0.011 0.000 1.341 349 F CB 0.373 39.386 39.000 0.022 0.000 1.104 349 F HN 0.126 nan 8.300 nan 0.000 0.603 356 A N 0.578 123.394 122.820 -0.007 0.000 2.462 356 A HA 0.498 4.817 4.320 -0.002 0.000 0.243 356 A C 0.152 177.708 177.584 -0.046 0.000 1.076 356 A CA 0.195 52.220 52.037 -0.021 0.000 0.773 356 A CB 0.110 19.097 19.000 -0.022 0.000 1.010 356 A HN 0.636 nan 8.150 nan 0.000 0.493 357 D N 1.529 121.904 120.400 -0.041 0.000 2.343 357 D HA 0.304 4.943 4.640 -0.002 0.000 0.255 357 D C -0.396 175.864 176.300 -0.066 0.000 1.187 357 D CA -0.034 53.928 54.000 -0.063 0.000 0.875 357 D CB 0.251 41.018 40.800 -0.056 0.000 1.136 357 D HN 0.183 nan 8.370 nan 0.000 0.469 358 I N 5.000 125.512 120.570 -0.097 0.000 2.321 358 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 358 I C 1.429 177.461 176.117 -0.142 0.000 0.998 358 I CA -0.266 60.983 61.300 -0.085 0.000 1.227 358 I CB 1.254 39.194 38.000 -0.100 0.000 1.368 358 I HN 0.460 nan 8.210 nan 0.000 0.466 359 R N 4.186 124.607 120.500 -0.132 0.000 2.365 359 R HA 0.321 4.659 4.340 -0.002 0.000 0.223 359 R C -0.782 175.085 176.300 -0.721 0.000 0.899 359 R CA 0.353 56.231 56.100 -0.369 0.000 1.059 359 R CB 0.610 30.707 30.300 -0.339 0.000 1.086 359 R HN 0.367 nan 8.270 nan 0.000 0.522 360 F N -0.937 118.951 119.950 -0.103 0.000 2.608 360 F HA 0.350 4.876 4.527 -0.002 0.000 0.309 360 F C -0.637 175.071 175.800 -0.153 0.000 1.103 360 F CA -1.093 56.807 58.000 -0.167 0.000 0.954 360 F CB 1.872 40.739 39.000 -0.223 0.000 1.267 360 F HN -0.413 nan 8.300 nan 0.000 0.444 361 V N 3.457 123.345 119.914 -0.043 0.000 2.555 361 V HA 0.570 4.689 4.120 -0.002 0.000 0.302 361 V C -1.504 174.528 176.094 -0.103 0.000 1.038 361 V CA -0.664 61.622 62.300 -0.024 0.000 0.887 361 V CB 1.540 33.317 31.823 -0.077 0.000 0.991 361 V HN 0.606 nan 8.190 nan 0.000 0.434 362 Y N 3.692 123.934 120.300 -0.097 0.000 2.387 362 Y HA 0.763 5.312 4.550 -0.002 0.000 0.336 362 Y C 0.534 176.423 175.900 -0.019 0.000 1.067 362 Y CA -0.414 57.589 58.100 -0.161 0.000 1.114 362 Y CB 2.202 40.331 38.460 -0.551 0.000 1.208 362 Y HN 0.632 nan 8.280 nan 0.000 0.458 363 T N 3.148 117.902 114.554 0.333 0.000 2.840 363 T HA 0.458 4.807 4.350 -0.002 0.000 0.317 363 T C -2.993 171.802 174.700 0.157 0.000 1.401 363 T CA -2.022 60.269 62.100 0.318 0.000 1.028 363 T CB 1.665 70.688 68.868 0.258 0.000 1.317 363 T HN 0.194 nan 8.240 nan 0.000 0.495 364 P HA 0.287 nan 4.420 nan 0.000 0.270 364 P C -0.321 176.853 177.300 -0.210 0.000 1.223 364 P CA -0.020 62.816 63.100 -0.440 0.000 0.785 364 P CB 0.432 31.959 31.700 -0.289 0.000 0.923 365 A N 1.740 124.449 122.820 -0.185 0.000 2.178 365 A HA 0.120 4.439 4.320 -0.002 0.000 0.211 365 A C 0.636 178.290 177.584 0.116 0.000 1.157 365 A CA 1.098 53.094 52.037 -0.069 0.000 0.780 365 A CB -0.629 18.350 19.000 -0.034 0.000 0.828 365 A HN 0.487 nan 8.150 nan 0.000 0.476 366 M N -1.443 118.229 119.600 0.121 0.000 2.395 366 M HA 0.333 4.811 4.480 -0.002 0.000 0.307 366 M C 0.448 176.899 176.300 0.251 0.000 1.091 366 M CA -0.292 55.140 55.300 0.220 0.000 0.919 366 M CB 2.134 34.782 32.600 0.081 0.000 1.662 366 M HN 0.225 nan 8.290 nan 0.000 0.440 367 E N 1.003 121.383 120.200 0.300 0.000 2.153 367 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 367 E C 1.690 178.347 176.600 0.096 0.000 0.988 367 E CA 1.747 58.281 56.400 0.223 0.000 0.811 367 E CB 0.318 30.022 29.700 0.007 0.000 0.746 367 E HN 0.841 nan 8.360 nan 0.000 0.466 368 S N -0.584 115.145 115.700 0.047 0.000 2.442 368 S HA -0.077 4.391 4.470 -0.002 0.000 0.236 368 S C 1.594 176.217 174.600 0.038 0.000 1.007 368 S CA 0.889 59.106 58.200 0.029 0.000 0.965 368 S CB 0.196 63.402 63.200 0.010 0.000 0.773 368 S HN 0.101 nan 8.310 nan 0.000 0.504 369 V N 0.253 120.195 119.914 0.046 0.000 3.444 369 V HA 0.216 4.335 4.120 -0.002 0.000 0.308 369 V C 0.770 176.891 176.094 0.045 0.000 1.371 369 V CA 0.047 62.364 62.300 0.028 0.000 1.141 369 V CB -1.126 30.691 31.823 -0.011 0.000 1.037 369 V HN 0.739 nan 8.190 nan 0.000 0.433 370 c N -0.149 118.501 118.600 0.084 0.000 4.683 370 c HA -0.115 4.454 4.570 -0.002 0.000 0.262 370 c C 1.476 175.653 174.090 0.145 0.000 1.190 370 c CA -0.577 55.820 56.329 0.114 0.000 1.864 370 c CB -2.259 40.311 42.510 0.100 0.000 1.491 370 c HN 0.734 nan 8.230 nan 0.000 0.695 371 G N -0.439 108.455 108.800 0.157 0.000 2.380 371 G HA2 0.355 4.314 3.960 -0.002 0.000 0.242 371 G HA3 0.355 4.314 3.960 -0.002 0.000 0.242 371 G C -0.616 174.419 174.900 0.224 0.000 1.298 371 G CA 0.181 45.364 45.100 0.139 0.000 0.878 371 G HN 0.765 nan 8.290 nan 0.000 0.542 372 Y N 2.386 122.693 120.300 0.011 0.000 2.327 372 Y HA 0.576 5.125 4.550 -0.001 0.000 0.336 372 Y C -0.872 174.959 175.900 -0.116 0.000 1.035 372 Y CA -1.218 56.904 58.100 0.038 0.000 1.165 372 Y CB 0.578 39.045 38.460 0.011 0.000 1.181 372 Y HN 0.321 nan 8.280 nan 0.000 0.494 373 F N 5.772 125.350 119.950 -0.619 0.000 2.444 373 F HA 0.278 4.804 4.527 -0.001 0.000 0.342 373 F C 0.104 175.429 175.800 -0.792 0.000 1.121 373 F CA -0.669 57.068 58.000 -0.439 0.000 0.997 373 F CB 0.870 39.732 39.000 -0.230 0.000 1.130 373 F HN 0.525 nan 8.300 nan 0.000 0.454 374 H N 2.710 121.459 119.070 -0.535 0.000 2.527 374 H HA 0.505 5.060 4.556 -0.002 0.000 0.321 374 H C 0.494 175.652 175.328 -0.284 0.000 1.087 374 H CA -0.052 55.624 56.048 -0.620 0.000 1.337 374 H CB 1.348 30.654 29.762 -0.759 0.000 1.440 374 H HN 0.883 nan 8.280 nan 0.000 0.490 375 R N 3.369 123.511 120.500 -0.597 0.000 2.437 375 R HA 0.079 4.418 4.340 -0.002 0.000 0.257 375 R C 1.091 177.232 176.300 -0.265 0.000 0.927 375 R CA 0.436 56.349 56.100 -0.311 0.000 1.078 375 R CB -0.219 29.968 30.300 -0.188 0.000 1.161 375 R HN 0.605 nan 8.270 nan 0.000 0.529 379 R N 0.028 120.615 120.500 0.145 0.000 2.170 379 R HA -0.101 4.238 4.340 -0.002 0.000 0.242 379 R C 1.463 177.848 176.300 0.141 0.000 1.145 379 R CA 2.164 58.349 56.100 0.140 0.000 0.984 379 R CB 0.146 30.499 30.300 0.088 0.000 0.869 379 R HN 0.561 nan 8.270 nan 0.000 0.455 380 S N -0.714 115.061 115.700 0.126 0.000 2.558 380 S HA -0.032 4.437 4.470 -0.002 0.000 0.217 380 S C 0.537 175.219 174.600 0.137 0.000 0.975 380 S CA -0.269 57.994 58.200 0.105 0.000 0.912 380 S CB 0.150 63.394 63.200 0.073 0.000 0.776 380 S HN 0.295 nan 8.310 nan 0.000 0.526 381 E N 1.985 122.309 120.200 0.207 0.000 2.324 381 E HA 0.081 4.430 4.350 -0.002 0.000 0.271 381 E C -0.510 176.250 176.600 0.265 0.000 1.028 381 E CA -0.166 56.353 56.400 0.199 0.000 0.890 381 E CB 0.452 30.288 29.700 0.226 0.000 1.004 381 E HN 0.436 nan 8.360 nan 0.000 0.431 382 E N 3.418 123.693 120.200 0.125 0.000 2.301 382 E HA 0.223 4.572 4.350 -0.002 0.000 0.275 382 E C -0.877 175.764 176.600 0.068 0.000 1.030 382 E CA -0.246 56.244 56.400 0.149 0.000 0.852 382 E CB 0.893 30.612 29.700 0.032 0.000 1.060 382 E HN 0.341 nan 8.360 nan 0.000 0.401 383 F N 1.572 121.630 119.950 0.179 0.000 2.520 383 F HA 0.222 4.748 4.527 -0.002 0.000 0.322 383 F C 0.029 175.924 175.800 0.158 0.000 1.103 383 F CA -0.939 57.198 58.000 0.228 0.000 0.926 383 F CB 1.204 40.399 39.000 0.326 0.000 1.154 383 F HN 0.190 nan 8.300 nan 0.000 0.453 384 L N 5.130 126.565 121.223 0.353 0.000 2.367 384 L HA 0.473 4.812 4.340 -0.002 0.000 0.275 384 L C -0.731 176.259 176.870 0.199 0.000 1.129 384 L CA 0.133 55.112 54.840 0.233 0.000 0.839 384 L CB 0.425 42.596 42.059 0.187 0.000 1.133 384 L HN 0.546 nan 8.230 nan 0.000 0.453 385 I N 4.894 125.517 120.570 0.090 0.000 2.468 385 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 385 I C -0.263 175.879 176.117 0.040 0.000 1.039 385 I CA -0.432 60.895 61.300 0.045 0.000 1.074 385 I CB 1.912 39.877 38.000 -0.059 0.000 1.228 385 I HN 0.682 nan 8.210 nan 0.000 0.436 386 A N 4.951 127.834 122.820 0.105 0.000 2.273 386 A HA 0.907 5.226 4.320 -0.002 0.000 0.315 386 A C -0.039 177.588 177.584 0.071 0.000 1.256 386 A CA -0.307 51.789 52.037 0.098 0.000 0.851 386 A CB 0.945 20.075 19.000 0.216 0.000 1.172 386 A HN 0.842 nan 8.150 nan 0.000 0.508 387 G N 1.280 110.096 108.800 0.027 0.000 2.921 387 G HA2 0.678 4.637 3.960 -0.002 0.000 0.291 387 G HA3 0.678 4.637 3.960 -0.002 0.000 0.291 387 G C -1.122 173.798 174.900 0.034 0.000 1.370 387 G CA -0.776 44.348 45.100 0.041 0.000 0.847 387 G HN 0.650 nan 8.290 nan 0.000 0.532 388 K N -0.730 119.709 120.400 0.065 0.000 2.395 388 K HA 0.584 4.903 4.320 -0.002 0.000 0.247 388 K C -1.224 175.415 176.600 0.065 0.000 0.973 388 K CA -0.721 55.593 56.287 0.045 0.000 0.828 388 K CB 2.985 35.510 32.500 0.043 0.000 1.272 388 K HN 0.217 nan 8.250 nan 0.000 0.439 389 L N 2.316 123.554 121.223 0.024 0.000 2.275 389 L HA 0.282 4.621 4.340 -0.002 0.000 0.288 389 L C -0.607 176.253 176.870 -0.015 0.000 1.046 389 L CA -0.099 54.755 54.840 0.024 0.000 0.805 389 L CB 1.179 43.235 42.059 -0.005 0.000 1.193 389 L HN 0.590 nan 8.230 nan 0.000 0.426 390 Q N 4.714 124.498 119.800 -0.027 0.000 2.274 390 Q HA 0.186 4.525 4.340 -0.002 0.000 0.268 390 Q C -1.073 174.846 176.000 -0.136 0.000 1.015 390 Q CA -0.581 55.125 55.803 -0.162 0.000 0.775 390 Q CB 1.503 29.967 28.738 -0.457 0.000 1.256 390 Q HN 0.687 nan 8.270 nan 0.000 0.442 391 D N 3.462 123.791 120.400 -0.117 0.000 2.772 391 D HA -0.231 4.408 4.640 -0.002 0.000 0.233 391 D C 0.707 176.960 176.300 -0.078 0.000 1.143 391 D CA 1.518 55.456 54.000 -0.102 0.000 0.700 391 D CB -1.354 39.365 40.800 -0.136 0.000 1.076 391 D HN 1.169 nan 8.370 nan 0.000 0.430 392 G N -1.178 107.591 108.800 -0.051 0.000 2.205 392 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.261 392 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.261 392 G C 0.267 175.158 174.900 -0.017 0.000 0.980 392 G CA 0.663 45.742 45.100 -0.034 0.000 0.632 392 G HN 0.490 nan 8.290 nan 0.000 0.533 393 L N -0.285 120.935 121.223 -0.004 0.000 2.333 393 L HA 0.761 5.100 4.340 -0.002 0.000 0.269 393 L C 0.207 177.156 176.870 0.132 0.000 1.010 393 L CA -1.442 53.413 54.840 0.024 0.000 0.818 393 L CB 1.712 43.649 42.059 -0.203 0.000 1.306 393 L HN 0.051 nan 8.230 nan 0.000 0.430 394 L N 2.269 123.572 121.223 0.133 0.000 2.369 394 L HA 0.241 4.580 4.340 -0.002 0.000 0.279 394 L C -0.411 176.533 176.870 0.123 0.000 1.108 394 L CA 0.655 55.569 54.840 0.123 0.000 0.852 394 L CB -0.429 41.660 42.059 0.050 0.000 1.169 394 L HN 0.383 nan 8.230 nan 0.000 0.452 395 H N 6.540 125.667 119.070 0.095 0.000 2.457 395 H HA 0.560 5.115 4.556 -0.002 0.000 0.335 395 H C -0.375 175.014 175.328 0.102 0.000 1.115 395 H CA -0.461 55.669 56.048 0.136 0.000 1.219 395 H CB 1.802 31.625 29.762 0.103 0.000 1.471 395 H HN 0.671 nan 8.280 nan 0.000 0.491 396 I N -0.580 120.096 120.570 0.176 0.000 3.042 396 I HA 0.624 4.793 4.170 -0.002 0.000 0.310 396 I C 0.053 176.271 176.117 0.168 0.000 1.117 396 I CA -0.941 60.426 61.300 0.112 0.000 1.003 396 I CB 2.556 40.531 38.000 -0.042 0.000 1.228 396 I HN 0.510 nan 8.210 nan 0.000 0.443 397 T N -0.469 114.176 114.554 0.151 0.000 2.693 397 T HA 0.378 4.727 4.350 -0.002 0.000 0.278 397 T C 0.642 175.476 174.700 0.223 0.000 0.994 397 T CA -0.865 61.350 62.100 0.192 0.000 1.033 397 T CB 1.423 70.390 68.868 0.165 0.000 1.342 397 T HN 0.729 nan 8.240 nan 0.000 0.538 398 L N 0.066 121.428 121.223 0.231 0.000 2.275 398 L HA 0.061 4.400 4.340 -0.002 0.000 0.215 398 L C 2.016 178.998 176.870 0.188 0.000 1.119 398 L CA 1.241 56.229 54.840 0.246 0.000 0.790 398 L CB -0.646 41.525 42.059 0.187 0.000 0.919 398 L HN 0.844 nan 8.230 nan 0.000 0.443 399 c N -0.759 117.934 118.600 0.155 0.000 2.514 399 c HA 0.072 4.641 4.570 -0.002 0.000 0.271 399 c C 1.664 175.842 174.090 0.146 0.000 1.399 399 c CA -0.437 55.973 56.329 0.135 0.000 1.765 399 c CB -0.687 41.894 42.510 0.117 0.000 1.893 399 c HN 0.380 nan 8.230 nan 0.000 0.531 400 S N 0.734 116.517 115.700 0.138 0.000 2.579 400 S HA 0.201 4.670 4.470 -0.002 0.000 0.275 400 S C -0.464 174.232 174.600 0.161 0.000 1.345 400 S CA -0.244 58.037 58.200 0.135 0.000 1.031 400 S CB 0.156 63.397 63.200 0.068 0.000 0.892 400 S HN 0.423 nan 8.310 nan 0.000 0.529 401 F N 3.223 123.239 119.950 0.109 0.000 2.471 401 F HA 0.424 4.950 4.527 -0.001 0.000 0.365 401 F C -0.464 175.398 175.800 0.104 0.000 1.095 401 F CA -0.018 58.068 58.000 0.145 0.000 1.174 401 F CB 0.149 39.280 39.000 0.218 0.000 1.105 401 F HN 0.151 nan 8.300 nan 0.000 0.535 402 V N 5.466 125.221 119.914 -0.265 0.000 2.655 402 V HA 0.832 4.951 4.120 -0.002 0.000 0.301 402 V C -0.818 175.233 176.094 -0.072 0.000 1.082 402 V CA -0.504 61.747 62.300 -0.082 0.000 0.899 402 V CB 1.346 33.055 31.823 -0.190 0.000 1.014 402 V HN 1.014 nan 8.190 nan 0.000 0.429 403 A N 6.141 129.031 122.820 0.115 0.000 2.589 403 A HA 0.934 5.253 4.320 -0.002 0.000 0.296 403 A C -3.299 174.317 177.584 0.053 0.000 1.062 403 A CA -1.520 50.565 52.037 0.079 0.000 0.686 403 A CB 2.175 21.061 19.000 -0.191 0.000 1.282 403 A HN 0.548 nan 8.150 nan 0.000 0.404 404 P HA -0.059 nan 4.420 nan 0.000 0.262 404 P C 0.840 178.061 177.300 -0.130 0.000 1.182 404 P CA 0.013 62.708 63.100 -0.676 0.000 0.761 404 P CB 0.367 31.742 31.700 -0.541 0.000 0.795 405 W N 4.350 125.517 121.300 -0.223 0.000 2.325 405 W HA -0.235 4.423 4.660 -0.002 0.000 0.299 405 W C 0.636 177.142 176.519 -0.021 0.000 1.215 405 W CA 1.403 58.721 57.345 -0.044 0.000 1.244 405 W CB -0.322 29.137 29.460 -0.003 0.000 1.140 405 W HN 0.337 nan 8.180 nan 0.000 0.523 406 N N 0.449 119.142 118.700 -0.012 0.000 2.459 406 N HA -0.142 4.597 4.740 -0.002 0.000 0.181 406 N C 1.884 177.321 175.510 -0.121 0.000 1.046 406 N CA 1.666 54.655 53.050 -0.101 0.000 0.904 406 N CB -0.641 37.838 38.487 -0.013 0.000 0.964 406 N HN 0.208 nan 8.380 nan 0.000 0.444 407 S N -0.435 115.202 115.700 -0.104 0.000 2.461 407 S HA 0.043 4.512 4.470 -0.002 0.000 0.228 407 S C 0.757 175.320 174.600 -0.062 0.000 1.005 407 S CA 0.003 58.162 58.200 -0.069 0.000 0.942 407 S CB -0.087 63.084 63.200 -0.048 0.000 0.776 407 S HN -0.031 nan 8.310 nan 0.000 0.514 408 L N 3.232 124.391 121.223 -0.108 0.000 2.417 408 L HA 0.398 4.736 4.340 -0.002 0.000 0.268 408 L C 1.037 177.830 176.870 -0.129 0.000 1.158 408 L CA -0.096 54.701 54.840 -0.073 0.000 0.819 408 L CB 0.797 42.772 42.059 -0.140 0.000 1.112 408 L HN 0.437 nan 8.230 nan 0.000 0.458 409 S N 1.522 117.177 115.700 -0.076 0.000 2.587 409 S HA 0.282 4.750 4.470 -0.002 0.000 0.260 409 S C 1.202 175.709 174.600 -0.156 0.000 1.353 409 S CA 0.139 58.282 58.200 -0.095 0.000 0.995 409 S CB 0.466 63.629 63.200 -0.061 0.000 0.912 409 S HN 0.641 nan 8.310 nan 0.000 0.568 410 L N 0.588 121.726 121.223 -0.141 0.000 2.341 410 L HA 0.495 4.834 4.340 -0.002 0.000 0.214 410 L C 3.017 179.784 176.870 -0.172 0.000 1.115 410 L CA 1.483 56.225 54.840 -0.162 0.000 0.820 410 L CB -2.514 39.476 42.059 -0.115 0.000 0.944 410 L HN 1.120 nan 8.230 nan 0.000 0.452 411 A N -0.812 121.918 122.820 -0.150 0.000 1.865 411 A HA -0.304 4.015 4.320 -0.002 0.000 0.217 411 A C 2.264 179.687 177.584 -0.268 0.000 1.191 411 A CA 1.867 53.804 52.037 -0.167 0.000 0.623 411 A CB -0.618 18.316 19.000 -0.110 0.000 0.826 411 A HN 0.726 nan 8.150 nan 0.000 0.444 412 Q N -0.820 118.849 119.800 -0.219 0.000 2.061 412 Q HA -0.182 4.157 4.340 -0.002 0.000 0.204 412 Q C 2.423 178.209 176.000 -0.357 0.000 0.984 412 Q CA 1.719 57.365 55.803 -0.262 0.000 0.846 412 Q CB -0.197 28.518 28.738 -0.037 0.000 0.902 412 Q HN 0.606 nan 8.270 nan 0.000 0.421 413 R N 0.162 120.472 120.500 -0.316 0.000 2.081 413 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 413 R C 2.298 178.450 176.300 -0.247 0.000 1.131 413 R CA 1.117 56.970 56.100 -0.412 0.000 0.960 413 R CB -0.170 29.741 30.300 -0.649 0.000 0.856 413 R HN 0.173 nan 8.270 nan 0.000 0.436 414 R N -0.153 120.174 120.500 -0.288 0.000 2.092 414 R HA -0.059 4.280 4.340 -0.002 0.000 0.231 414 R C 2.402 178.409 176.300 -0.489 0.000 1.119 414 R CA 1.173 57.107 56.100 -0.276 0.000 0.970 414 R CB -0.443 29.736 30.300 -0.201 0.000 0.864 414 R HN 0.331 nan 8.270 nan 0.000 0.440 415 G N 0.868 109.144 108.800 -0.873 0.000 2.514 415 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 415 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 415 G C 1.076 175.016 174.900 -1.599 0.000 1.198 415 G CA 0.815 44.797 45.100 -1.863 0.000 0.780 415 G HN 0.163 nan 8.290 nan 0.000 0.565 416 F N 1.573 120.968 119.950 -0.924 0.000 2.134 416 F HA -0.037 4.489 4.527 -0.002 0.000 0.299 416 F C 3.143 178.537 175.800 -0.678 0.000 1.097 416 F CA 1.584 59.287 58.000 -0.495 0.000 1.264 416 F CB -1.049 37.835 39.000 -0.192 0.000 1.001 416 F HN 0.062 nan 8.300 nan 0.000 0.479 417 T N -0.674 113.633 114.554 -0.412 0.000 2.652 417 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 417 T C 2.075 176.709 174.700 -0.109 0.000 1.039 417 T CA 2.785 64.720 62.100 -0.274 0.000 1.153 417 T CB -0.506 68.346 68.868 -0.027 0.000 0.863 417 T HN 0.392 nan 8.240 nan 0.000 0.428 418 K N -0.621 119.661 120.400 -0.196 0.000 2.563 418 K HA 0.286 4.605 4.320 -0.002 0.000 0.189 418 K C 1.997 178.480 176.600 -0.194 0.000 1.803 418 K CA 0.635 56.847 56.287 -0.125 0.000 1.139 418 K CB -0.761 31.715 32.500 -0.040 0.000 1.648 418 K HN 0.178 nan 8.250 nan 0.000 0.583 419 T N 0.786 115.160 114.554 -0.299 0.000 2.595 419 T HA -0.085 4.264 4.350 -0.002 0.000 0.264 419 T C 1.725 176.315 174.700 -0.183 0.000 1.058 419 T CA 1.887 63.840 62.100 -0.246 0.000 1.166 419 T CB -0.424 68.270 68.868 -0.290 0.000 0.863 419 T HN 0.446 nan 8.240 nan 0.000 0.415 420 Y N 1.374 121.383 120.300 -0.484 0.000 2.271 420 Y HA -0.143 4.406 4.550 -0.002 0.000 0.284 420 Y C 2.915 178.481 175.900 -0.557 0.000 1.189 420 Y CA 1.119 58.832 58.100 -0.645 0.000 1.229 420 Y CB -1.646 36.123 38.460 -1.153 0.000 0.973 420 Y HN 0.310 nan 8.280 nan 0.000 0.537 421 T N -1.584 112.796 114.554 -0.290 0.000 3.129 421 T HA 0.186 4.535 4.350 -0.002 0.000 0.251 421 T C 1.755 176.498 174.700 0.073 0.000 1.117 421 T CA 0.819 62.914 62.100 -0.008 0.000 1.034 421 T CB -0.580 68.416 68.868 0.213 0.000 0.968 421 T HN 0.127 nan 8.240 nan 0.000 0.526 422 V N 0.529 120.450 119.914 0.011 0.000 2.795 422 V HA 0.500 4.619 4.120 -0.002 0.000 0.243 422 V C 2.500 178.607 176.094 0.022 0.000 1.069 422 V CA 0.999 63.312 62.300 0.022 0.000 1.089 422 V CB -0.968 30.856 31.823 0.002 0.000 0.756 422 V HN 0.467 nan 8.190 nan 0.000 0.471 423 G N -0.886 107.915 108.800 0.002 0.000 2.916 423 G HA2 0.108 4.066 3.960 -0.002 0.000 0.205 423 G HA3 0.108 4.066 3.960 -0.002 0.000 0.205 423 G C 0.451 175.360 174.900 0.015 0.000 1.163 423 G CA 0.833 45.930 45.100 -0.005 0.000 0.821 423 G HN 0.551 nan 8.290 nan 0.000 0.515 424 c N 0.000 118.634 118.600 0.056 0.000 2.653 424 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 424 c CA 0.000 56.377 56.329 0.080 0.000 1.963 424 c CB 0.000 42.605 42.510 0.159 0.000 2.134 424 c HN 0.000 nan 8.230 nan 0.000 0.568