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_B DATA FIRST_RESID 301 DATA SEQUENCE cTcAPVHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFX DATA SEQUENCE XXXXXXDIRF VYTPAMESVc GYFHRSHNRS 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 0.000 174.118 174.090 0.047 0.000 1.270 301 c CA 0.000 56.358 56.329 0.048 0.000 1.963 301 c CB 0.000 42.549 42.510 0.065 0.000 2.134 302 T N 4.170 118.754 114.554 0.050 0.000 2.937 302 T HA 0.538 4.897 4.350 0.014 0.000 0.297 302 T C -0.605 174.130 174.700 0.057 0.000 0.991 302 T CA -0.265 61.864 62.100 0.048 0.000 0.990 302 T CB 0.834 69.725 68.868 0.039 0.000 0.991 302 T HN 0.856 nan 8.240 nan 0.000 0.440 303 c N 3.127 121.766 118.600 0.065 0.000 2.319 303 c HA 0.819 5.397 4.570 0.014 0.000 0.335 303 c C 1.307 175.439 174.090 0.071 0.000 1.274 303 c CA -1.002 55.372 56.329 0.075 0.000 1.806 303 c CB -0.137 42.428 42.510 0.092 0.000 2.329 303 c HN 1.067 nan 8.230 nan 0.000 0.524 304 A N 4.668 127.529 122.820 0.069 0.000 2.531 304 A HA 0.414 4.743 4.320 0.014 0.000 0.236 304 A C -2.079 175.556 177.584 0.085 0.000 1.062 304 A CA -0.441 51.636 52.037 0.068 0.000 0.760 304 A CB -0.553 18.483 19.000 0.061 0.000 0.995 304 A HN 0.773 nan 8.150 nan 0.000 0.501 305 P HA 0.183 nan 4.420 nan 0.000 0.262 305 P C -0.554 176.828 177.300 0.138 0.000 1.182 305 P CA 0.174 63.342 63.100 0.112 0.000 0.761 305 P CB 0.506 32.269 31.700 0.105 0.000 0.795 306 V N 4.783 124.800 119.914 0.171 0.000 2.628 306 V HA 0.587 4.715 4.120 0.014 0.000 0.306 306 V C -0.477 175.763 176.094 0.243 0.000 1.045 306 V CA -0.409 61.997 62.300 0.176 0.000 0.905 306 V CB 1.446 33.395 31.823 0.210 0.000 0.997 306 V HN 0.804 nan 8.190 nan 0.000 0.436 307 H N 4.087 123.164 119.070 0.013 0.000 2.985 307 H HA 0.557 5.121 4.556 0.014 0.000 0.360 307 H C -2.807 172.289 175.328 -0.386 0.000 1.221 307 H CA -1.996 53.988 56.048 -0.106 0.000 1.121 307 H CB 1.531 31.250 29.762 -0.073 0.000 1.854 307 H HN 0.259 nan 8.280 nan 0.000 0.551 308 P HA -0.232 nan 4.420 nan 0.000 0.215 308 P C 1.736 178.459 177.300 -0.962 0.000 1.157 308 P CA 2.265 64.847 63.100 -0.863 0.000 0.874 308 P CB 0.207 31.506 31.700 -0.669 0.000 0.790 309 Q N -0.985 118.099 119.800 -1.192 0.000 2.124 309 Q HA -0.134 4.214 4.340 0.014 0.000 0.202 309 Q C 2.103 177.735 176.000 -0.612 0.000 0.977 309 Q CA 2.236 57.271 55.803 -1.281 0.000 0.850 309 Q CB -1.382 26.867 28.738 -0.816 0.000 0.901 309 Q HN 0.066 nan 8.270 nan 0.000 0.429 310 T N -0.704 113.431 114.554 -0.699 0.000 2.937 310 T HA 0.128 4.486 4.350 0.014 0.000 0.260 310 T C 1.569 176.131 174.700 -0.229 0.000 1.051 310 T CA 0.962 62.787 62.100 -0.458 0.000 1.141 310 T CB -0.387 68.052 68.868 -0.714 0.000 0.879 310 T HN 0.466 nan 8.240 nan 0.000 0.459 311 A N 0.650 123.331 122.820 -0.232 0.000 1.908 311 A HA -0.049 4.279 4.320 0.014 0.000 0.218 311 A C 1.973 179.587 177.584 0.050 0.000 1.181 311 A CA 1.529 53.545 52.037 -0.035 0.000 0.627 311 A CB -1.042 17.973 19.000 0.024 0.000 0.818 311 A HN 0.558 nan 8.150 nan 0.000 0.445 312 F N 0.565 120.462 119.950 -0.087 0.000 2.069 312 F HA -0.266 4.270 4.527 0.015 0.000 0.298 312 F C 2.532 178.332 175.800 0.000 0.000 1.113 312 F CA 1.951 59.970 58.000 0.032 0.000 1.214 312 F CB -0.596 38.392 39.000 -0.021 0.000 0.978 312 F HN 0.320 nan 8.300 nan 0.000 0.474 313 c N 0.594 119.306 118.600 0.186 0.000 2.435 313 c HA -0.137 4.441 4.570 0.014 0.000 0.279 313 c C 2.354 176.456 174.090 0.019 0.000 1.321 313 c CA 1.109 57.513 56.329 0.125 0.000 1.752 313 c CB -1.465 41.089 42.510 0.073 0.000 1.959 313 c HN 0.515 nan 8.230 nan 0.000 0.500 314 N N 1.051 119.748 118.700 -0.006 0.000 2.409 314 N HA 0.009 4.757 4.740 0.014 0.000 0.179 314 N C 0.598 176.096 175.510 -0.021 0.000 1.032 314 N CA 0.490 53.534 53.050 -0.010 0.000 0.898 314 N CB -0.148 38.336 38.487 -0.005 0.000 0.971 314 N HN 0.417 nan 8.380 nan 0.000 0.441 315 S N 0.600 116.272 115.700 -0.047 0.000 2.632 315 S HA 0.178 4.656 4.470 0.014 0.000 0.271 315 S C 0.681 175.226 174.600 -0.092 0.000 1.260 315 S CA -0.677 57.491 58.200 -0.055 0.000 1.010 315 S CB 1.557 64.724 63.200 -0.055 0.000 0.965 315 S HN 0.131 nan 8.310 nan 0.000 0.534 316 D N 0.096 120.455 120.400 -0.069 0.000 2.216 316 D HA 0.111 4.759 4.640 0.014 0.000 0.208 316 D C -0.189 176.038 176.300 -0.122 0.000 0.960 316 D CA 0.825 54.776 54.000 -0.082 0.000 0.861 316 D CB 0.093 40.862 40.800 -0.050 0.000 0.985 316 D HN 0.114 nan 8.370 nan 0.000 0.493 317 L N 0.819 121.975 121.223 -0.112 0.000 2.365 317 L HA 0.376 4.725 4.340 0.014 0.000 0.273 317 L C -0.609 176.185 176.870 -0.126 0.000 1.000 317 L CA -0.959 53.796 54.840 -0.142 0.000 0.819 317 L CB 2.359 44.349 42.059 -0.115 0.000 1.284 317 L HN -0.318 nan 8.230 nan 0.000 0.418 318 V N 5.102 124.931 119.914 -0.141 0.000 2.525 318 V HA 0.655 4.783 4.120 0.014 0.000 0.299 318 V C -0.258 175.831 176.094 -0.008 0.000 1.034 318 V CA -0.534 61.751 62.300 -0.025 0.000 0.863 318 V CB 1.889 33.728 31.823 0.027 0.000 0.999 318 V HN 0.683 nan 8.190 nan 0.000 0.423 319 I N 1.757 122.312 120.570 -0.025 0.000 3.191 319 I HA 0.782 4.960 4.170 0.014 0.000 0.313 319 I C -0.840 175.217 176.117 -0.101 0.000 1.193 319 I CA -1.289 59.911 61.300 -0.167 0.000 0.968 319 I CB 2.511 40.386 38.000 -0.209 0.000 1.262 319 I HN 0.581 nan 8.210 nan 0.000 0.456 320 R N 2.403 122.761 120.500 -0.237 0.000 2.589 320 R HA 0.921 5.269 4.340 0.014 0.000 0.293 320 R C -1.257 174.934 176.300 -0.183 0.000 0.963 320 R CA -0.229 55.765 56.100 -0.176 0.000 0.905 320 R CB 1.947 32.043 30.300 -0.340 0.000 1.144 320 R HN 1.057 nan 8.270 nan 0.000 0.459 321 A N 3.046 125.808 122.820 -0.095 0.000 2.612 321 A HA 0.469 4.798 4.320 0.014 0.000 0.293 321 A C -1.596 175.970 177.584 -0.031 0.000 1.075 321 A CA -0.982 50.970 52.037 -0.141 0.000 0.680 321 A CB 1.556 20.391 19.000 -0.275 0.000 1.279 321 A HN 0.688 nan 8.150 nan 0.000 0.411 322 K N 0.182 120.537 120.400 -0.076 0.000 2.156 322 K HA 0.633 4.961 4.320 0.014 0.000 0.254 322 K C -1.529 174.994 176.600 -0.128 0.000 0.950 322 K CA -0.207 56.111 56.287 0.052 0.000 0.849 322 K CB 1.463 33.991 32.500 0.048 0.000 1.100 322 K HN 0.482 nan 8.250 nan 0.000 0.434 323 F N 1.216 121.106 119.950 -0.099 0.000 2.404 323 F HA 0.210 4.745 4.527 0.012 0.000 0.345 323 F C 0.104 175.866 175.800 -0.063 0.000 1.110 323 F CA -0.785 57.090 58.000 -0.207 0.000 1.130 323 F CB 1.295 39.982 39.000 -0.522 0.000 1.129 323 F HN 0.044 nan 8.300 nan 0.000 0.500 324 V N 4.128 124.078 119.914 0.061 0.000 2.294 324 V HA 0.674 4.802 4.120 0.014 0.000 0.272 324 V C 0.376 176.535 176.094 0.108 0.000 1.027 324 V CA -0.401 61.935 62.300 0.060 0.000 0.823 324 V CB 0.186 31.991 31.823 -0.029 0.000 1.030 324 V HN 1.079 nan 8.190 nan 0.000 0.457 325 G N 4.280 113.166 108.800 0.143 0.000 2.829 325 G HA2 -0.134 3.835 3.960 0.014 0.000 0.628 325 G HA3 -0.134 3.835 3.960 0.014 0.000 0.628 325 G C -0.056 174.941 174.900 0.163 0.000 1.412 325 G CA -0.494 44.683 45.100 0.128 0.000 0.864 325 G HN 1.127 nan 8.290 nan 0.000 0.544 326 T N 0.495 115.110 114.554 0.103 0.000 2.926 326 T HA 0.568 4.927 4.350 0.014 0.000 0.307 326 T C -1.456 173.220 174.700 -0.041 0.000 1.059 326 T CA -0.123 62.011 62.100 0.057 0.000 1.122 326 T CB 1.388 70.269 68.868 0.022 0.000 0.972 326 T HN 0.728 nan 8.240 nan 0.000 0.545 327 P HA 0.355 nan 4.420 nan 0.000 0.278 327 P C -0.564 176.581 177.300 -0.258 0.000 1.258 327 P CA -0.573 62.274 63.100 -0.421 0.000 0.811 327 P CB 0.686 31.734 31.700 -1.087 0.000 1.063 328 E N -0.491 119.578 120.200 -0.218 0.000 2.283 328 E HA 0.313 4.671 4.350 0.014 0.000 0.278 328 E C -0.169 176.330 176.600 -0.169 0.000 1.027 328 E CA -0.635 55.676 56.400 -0.150 0.000 0.843 328 E CB 1.227 30.853 29.700 -0.124 0.000 1.062 328 E HN 0.264 nan 8.360 nan 0.000 0.401 329 V N 3.071 122.916 119.914 -0.116 0.000 2.417 329 V HA 0.341 4.470 4.120 0.014 0.000 0.291 329 V C 0.113 176.184 176.094 -0.039 0.000 1.024 329 V CA -1.050 61.196 62.300 -0.089 0.000 0.861 329 V CB 1.648 33.424 31.823 -0.079 0.000 0.985 329 V HN 0.649 nan 8.190 nan 0.000 0.436 330 N N 4.158 122.856 118.700 -0.004 0.000 2.420 330 N HA 0.169 4.917 4.740 0.014 0.000 0.249 330 N C 0.827 176.355 175.510 0.030 0.000 1.033 330 N CA -0.256 52.806 53.050 0.019 0.000 0.944 330 N CB 1.595 40.113 38.487 0.051 0.000 1.113 330 N HN 0.550 nan 8.380 nan 0.000 0.502 331 Q N 1.281 121.091 119.800 0.015 0.000 2.435 331 Q HA -0.051 4.298 4.340 0.014 0.000 0.207 331 Q C 1.405 177.419 176.000 0.024 0.000 0.956 331 Q CA 0.977 56.790 55.803 0.016 0.000 0.917 331 Q CB -0.135 28.608 28.738 0.008 0.000 0.997 331 Q HN 0.805 nan 8.270 nan 0.000 0.497 332 T N -2.803 111.769 114.554 0.030 0.000 3.067 332 T HA -0.007 4.351 4.350 0.014 0.000 0.257 332 T C 1.634 176.366 174.700 0.054 0.000 1.105 332 T CA 1.255 63.374 62.100 0.032 0.000 1.104 332 T CB 0.058 68.939 68.868 0.022 0.000 0.925 332 T HN 0.265 nan 8.240 nan 0.000 0.498 333 T N -0.740 113.865 114.554 0.086 0.000 3.004 333 T HA 0.408 4.766 4.350 0.014 0.000 0.266 333 T C 0.773 175.583 174.700 0.184 0.000 0.986 333 T CA -0.290 61.901 62.100 0.152 0.000 0.902 333 T CB -0.505 68.485 68.868 0.202 0.000 1.118 333 T HN 0.358 nan 8.240 nan 0.000 0.522 334 L N 0.622 121.897 121.223 0.088 0.000 3.597 334 L HA -0.186 4.162 4.340 0.014 0.000 0.440 334 L C -1.161 175.601 176.870 -0.180 0.000 1.277 334 L CA 0.229 55.059 54.840 -0.018 0.000 0.852 334 L CB -2.072 39.959 42.059 -0.046 0.000 1.708 334 L HN 0.459 nan 8.230 nan 0.000 0.885 335 Y N -0.642 119.678 120.300 0.032 0.000 2.406 335 Y HA 0.475 5.030 4.550 0.009 0.000 0.340 335 Y C 0.593 176.482 175.900 -0.018 0.000 0.975 335 Y CA -0.566 57.561 58.100 0.044 0.000 1.056 335 Y CB 1.668 40.187 38.460 0.098 0.000 1.210 335 Y HN 0.135 nan 8.280 nan 0.000 0.448 336 Q N 3.333 123.153 119.800 0.033 0.000 2.230 336 Q HA 0.592 4.940 4.340 0.014 0.000 0.248 336 Q C -0.816 175.096 176.000 -0.147 0.000 0.915 336 Q CA -1.066 54.651 55.803 -0.144 0.000 0.900 336 Q CB 1.753 30.275 28.738 -0.361 0.000 1.229 336 Q HN 0.607 nan 8.270 nan 0.000 0.439 337 R N 0.314 120.622 120.500 -0.319 0.000 2.532 337 R HA 0.456 4.805 4.340 0.014 0.000 0.297 337 R C -1.655 174.468 176.300 -0.296 0.000 0.984 337 R CA -0.708 55.126 56.100 -0.443 0.000 0.884 337 R CB 0.818 30.596 30.300 -0.871 0.000 1.182 337 R HN 0.456 nan 8.270 nan 0.000 0.442 338 Y N 1.011 121.255 120.300 -0.095 0.000 2.320 338 Y HA 0.214 4.772 4.550 0.013 0.000 0.334 338 Y C 0.517 176.421 175.900 0.007 0.000 1.055 338 Y CA -0.561 57.545 58.100 0.010 0.000 1.143 338 Y CB 1.627 40.145 38.460 0.097 0.000 1.193 338 Y HN 0.646 nan 8.280 nan 0.000 0.477 339 E N 5.008 125.295 120.200 0.144 0.000 2.290 339 E HA 0.353 4.711 4.350 0.014 0.000 0.277 339 E C -0.868 175.579 176.600 -0.255 0.000 1.035 339 E CA -0.264 56.035 56.400 -0.168 0.000 0.873 339 E CB 0.436 30.046 29.700 -0.150 0.000 1.029 339 E HN 0.648 nan 8.360 nan 0.000 0.419 340 I N 0.795 121.113 120.570 -0.420 0.000 3.067 340 I HA 0.610 4.788 4.170 0.014 0.000 0.312 340 I C -0.959 174.950 176.117 -0.347 0.000 1.073 340 I CA -1.278 59.758 61.300 -0.440 0.000 1.016 340 I CB 1.863 39.509 38.000 -0.589 0.000 1.227 340 I HN 0.168 nan 8.210 nan 0.000 0.456 341 K N 4.326 124.558 120.400 -0.279 0.000 2.559 341 K HA 0.466 4.794 4.320 0.014 0.000 0.249 341 K C -1.095 175.385 176.600 -0.201 0.000 0.958 341 K CA -0.682 55.480 56.287 -0.208 0.000 0.901 341 K CB 1.112 33.526 32.500 -0.144 0.000 1.124 341 K HN 0.844 nan 8.250 nan 0.000 0.437 342 M N 3.956 123.433 119.600 -0.205 0.000 2.228 342 M HA 0.084 4.573 4.480 0.014 0.000 0.351 342 M C 0.254 176.447 176.300 -0.178 0.000 1.233 342 M CA 0.735 55.913 55.300 -0.202 0.000 1.129 342 M CB 0.896 33.377 32.600 -0.198 0.000 1.604 342 M HN 0.835 nan 8.290 nan 0.000 0.457 343 T N 0.547 114.983 114.554 -0.198 0.000 2.955 343 T HA 0.384 4.743 4.350 0.014 0.000 0.251 343 T C 0.045 174.604 174.700 -0.236 0.000 1.002 343 T CA -0.177 61.811 62.100 -0.186 0.000 0.970 343 T CB 0.436 69.200 68.868 -0.174 0.000 1.091 343 T HN 0.585 nan 8.240 nan 0.000 0.495 344 K N 0.458 120.658 120.400 -0.334 0.000 2.546 344 K HA 0.640 4.968 4.320 0.014 0.000 0.264 344 K C -1.859 174.404 176.600 -0.562 0.000 0.937 344 K CA -0.620 55.394 56.287 -0.454 0.000 0.833 344 K CB 2.545 34.656 32.500 -0.647 0.000 1.378 344 K HN 0.260 nan 8.250 nan 0.000 0.432 345 M N 3.734 123.047 119.600 -0.478 0.000 2.294 345 M HA 0.371 4.859 4.480 0.014 0.000 0.335 345 M C -0.872 175.162 176.300 -0.444 0.000 1.079 345 M CA -0.104 54.899 55.300 -0.496 0.000 0.982 345 M CB 0.847 33.150 32.600 -0.495 0.000 1.651 345 M HN 0.771 nan 8.290 nan 0.000 0.437 346 Y N 2.444 122.732 120.300 -0.021 0.000 2.498 346 Y HA 0.431 4.989 4.550 0.013 0.000 0.259 346 Y C 0.278 176.298 175.900 0.200 0.000 1.086 346 Y CA -0.108 58.134 58.100 0.237 0.000 1.287 346 Y CB 0.615 39.339 38.460 0.439 0.000 1.146 346 Y HN 0.528 nan 8.280 nan 0.000 0.523 347 K N -1.107 119.254 120.400 -0.066 0.000 2.542 347 K HA 0.520 4.849 4.320 0.014 0.000 0.259 347 K C -0.035 176.327 176.600 -0.397 0.000 0.932 347 K CA 0.130 56.310 56.287 -0.178 0.000 0.820 347 K CB 1.722 33.994 32.500 -0.380 0.000 1.345 347 K HN 0.111 nan 8.250 nan 0.000 0.432 348 G N 2.379 110.963 108.800 -0.361 0.000 2.227 348 G HA2 -0.143 3.826 3.960 0.014 0.000 0.168 348 G HA3 -0.143 3.826 3.960 0.014 0.000 0.168 348 G C -0.191 174.535 174.900 -0.289 0.000 1.006 348 G CA -0.288 44.631 45.100 -0.303 0.000 0.684 348 G HN 0.424 nan 8.290 nan 0.000 0.489 358 I N 1.607 122.113 120.570 -0.107 0.000 2.581 358 I HA 0.344 4.522 4.170 0.014 0.000 0.285 358 I C 1.762 177.782 176.117 -0.163 0.000 1.129 358 I CA 0.988 62.229 61.300 -0.099 0.000 1.397 358 I CB 1.267 39.209 38.000 -0.098 0.000 1.399 358 I HN 0.419 nan 8.210 nan 0.000 0.537 359 R N 5.806 126.198 120.500 -0.180 0.000 2.308 359 R HA 0.342 4.690 4.340 0.014 0.000 0.202 359 R C -0.135 175.738 176.300 -0.712 0.000 0.898 359 R CA 0.594 56.431 56.100 -0.438 0.000 1.046 359 R CB -0.200 29.802 30.300 -0.496 0.000 1.026 359 R HN 0.481 nan 8.270 nan 0.000 0.512 360 F N -2.155 117.725 119.950 -0.117 0.000 2.599 360 F HA 0.680 5.216 4.527 0.016 0.000 0.311 360 F C -0.409 175.282 175.800 -0.182 0.000 1.076 360 F CA -1.675 56.209 58.000 -0.193 0.000 0.937 360 F CB 2.535 41.387 39.000 -0.246 0.000 1.282 360 F HN -0.116 nan 8.300 nan 0.000 0.460 361 V N 2.781 122.670 119.914 -0.042 0.000 2.789 361 V HA 0.640 4.768 4.120 0.014 0.000 0.311 361 V C -1.947 174.076 176.094 -0.118 0.000 1.073 361 V CA -0.641 61.650 62.300 -0.016 0.000 0.921 361 V CB 1.902 33.690 31.823 -0.059 0.000 1.009 361 V HN 0.607 nan 8.190 nan 0.000 0.426 362 Y N 3.328 123.592 120.300 -0.060 0.000 2.429 362 Y HA 0.825 5.383 4.550 0.013 0.000 0.342 362 Y C 0.398 176.291 175.900 -0.011 0.000 1.004 362 Y CA -0.440 57.583 58.100 -0.129 0.000 1.075 362 Y CB 2.399 40.528 38.460 -0.552 0.000 1.214 362 Y HN 0.724 nan 8.280 nan 0.000 0.455 363 T N 3.247 118.007 114.554 0.342 0.000 2.885 363 T HA 0.456 4.815 4.350 0.014 0.000 0.322 363 T C -3.085 171.700 174.700 0.142 0.000 1.387 363 T CA -2.051 60.237 62.100 0.314 0.000 1.041 363 T CB 1.547 70.591 68.868 0.293 0.000 1.287 363 T HN 0.176 nan 8.240 nan 0.000 0.491 364 P HA 0.202 nan 4.420 nan 0.000 0.267 364 P C 0.105 177.283 177.300 -0.204 0.000 1.201 364 P CA 0.118 62.963 63.100 -0.425 0.000 0.775 364 P CB 0.371 31.935 31.700 -0.227 0.000 0.854 365 A N 2.692 125.384 122.820 -0.214 0.000 2.066 365 A HA -0.032 4.296 4.320 0.014 0.000 0.218 365 A C 0.887 178.547 177.584 0.128 0.000 1.157 365 A CA 1.448 53.441 52.037 -0.073 0.000 0.670 365 A CB -0.665 18.303 19.000 -0.054 0.000 0.804 365 A HN 0.508 nan 8.150 nan 0.000 0.453 366 M N -1.221 118.456 119.600 0.128 0.000 2.311 366 M HA 0.252 4.740 4.480 0.014 0.000 0.325 366 M C 0.663 177.106 176.300 0.239 0.000 1.061 366 M CA -0.241 55.173 55.300 0.190 0.000 0.957 366 M CB 2.132 34.771 32.600 0.066 0.000 1.646 366 M HN 0.337 nan 8.290 nan 0.000 0.434 367 E N 0.821 121.161 120.200 0.233 0.000 2.204 367 E HA -0.157 4.201 4.350 0.014 0.000 0.194 367 E C 1.638 178.282 176.600 0.074 0.000 0.989 367 E CA 1.612 58.109 56.400 0.161 0.000 0.824 367 E CB 0.335 29.970 29.700 -0.108 0.000 0.756 367 E HN 0.821 nan 8.360 nan 0.000 0.477 368 S N -0.605 115.113 115.700 0.029 0.000 2.469 368 S HA -0.078 4.400 4.470 0.014 0.000 0.238 368 S C 1.471 176.094 174.600 0.038 0.000 0.998 368 S CA 0.862 59.075 58.200 0.021 0.000 0.957 368 S CB 0.254 63.456 63.200 0.004 0.000 0.764 368 S HN 0.095 nan 8.310 nan 0.000 0.514 369 V N 0.419 120.363 119.914 0.050 0.000 3.177 369 V HA 0.245 4.374 4.120 0.014 0.000 0.342 369 V C 0.661 176.794 176.094 0.065 0.000 1.379 369 V CA -0.042 62.283 62.300 0.042 0.000 1.191 369 V CB -1.015 30.814 31.823 0.010 0.000 1.167 369 V HN 0.742 nan 8.190 nan 0.000 0.471 370 c N -0.594 118.066 118.600 0.101 0.000 4.761 370 c HA -0.133 4.445 4.570 0.014 0.000 0.250 370 c C 1.576 175.775 174.090 0.181 0.000 1.232 370 c CA -0.568 55.842 56.329 0.134 0.000 1.596 370 c CB -2.182 40.399 42.510 0.118 0.000 1.604 370 c HN 0.780 nan 8.230 nan 0.000 0.685 371 G N -0.048 108.870 108.800 0.196 0.000 2.224 371 G HA2 0.269 4.237 3.960 0.014 0.000 0.239 371 G HA3 0.269 4.237 3.960 0.014 0.000 0.239 371 G C -0.501 174.604 174.900 0.341 0.000 1.240 371 G CA 0.488 45.725 45.100 0.228 0.000 0.896 371 G HN 0.856 nan 8.290 nan 0.000 0.496 372 Y N 2.958 123.330 120.300 0.121 0.000 2.336 372 Y HA 0.549 5.106 4.550 0.012 0.000 0.335 372 Y C -0.874 175.056 175.900 0.050 0.000 1.046 372 Y CA -1.435 56.743 58.100 0.130 0.000 1.198 372 Y CB 0.662 39.155 38.460 0.055 0.000 1.182 372 Y HN 0.323 nan 8.280 nan 0.000 0.502 373 F N 6.155 125.734 119.950 -0.619 0.000 2.308 373 F HA 0.227 4.759 4.527 0.009 0.000 0.370 373 F C 0.355 175.696 175.800 -0.765 0.000 1.100 373 F CA -0.656 57.076 58.000 -0.447 0.000 1.108 373 F CB 0.197 39.072 39.000 -0.209 0.000 1.293 373 F HN 0.564 nan 8.300 nan 0.000 0.478 374 H N 4.364 122.993 119.070 -0.735 0.000 2.886 374 H HA 0.155 4.718 4.556 0.013 0.000 0.329 374 H C 0.573 175.701 175.328 -0.332 0.000 1.044 374 H CA 0.100 55.700 56.048 -0.746 0.000 1.456 374 H CB 0.872 30.165 29.762 -0.782 0.000 1.464 374 H HN 0.504 nan 8.280 nan 0.000 0.573 375 R N 2.599 122.740 120.500 -0.598 0.000 2.472 375 R HA 0.054 4.402 4.340 0.014 0.000 0.279 375 R C 0.201 176.281 176.300 -0.366 0.000 0.953 375 R CA -0.071 55.833 56.100 -0.327 0.000 1.088 375 R CB 0.228 30.409 30.300 -0.198 0.000 1.197 375 R HN 0.411 nan 8.270 nan 0.000 0.536 376 S N 0.506 115.749 115.700 -0.761 0.000 2.565 376 S HA 0.295 4.773 4.470 0.014 0.000 0.290 376 S C 0.015 174.516 174.600 -0.165 0.000 1.150 376 S CA -0.517 57.441 58.200 -0.403 0.000 1.058 376 S CB 0.803 63.928 63.200 -0.125 0.000 1.032 376 S HN 0.545 nan 8.310 nan 0.000 0.510 377 H N 0.992 120.080 119.070 0.030 0.000 2.637 377 H HA 0.486 5.050 4.556 0.013 0.000 0.245 377 H C -0.571 174.825 175.328 0.113 0.000 1.190 377 H CA -0.727 55.378 56.048 0.095 0.000 0.934 377 H CB -0.819 28.979 29.762 0.060 0.000 1.950 377 H HN 0.422 nan 8.280 nan 0.000 0.614 378 N N 2.089 120.779 118.700 -0.016 0.000 2.469 378 N HA 0.071 4.820 4.740 0.014 0.000 0.239 378 N C 0.833 176.443 175.510 0.167 0.000 1.053 378 N CA -0.166 52.931 53.050 0.078 0.000 0.937 378 N CB 1.410 39.909 38.487 0.021 0.000 1.163 378 N HN 0.445 nan 8.380 nan 0.000 0.509 379 R N 1.561 122.157 120.500 0.160 0.000 2.119 379 R HA -0.152 4.196 4.340 0.014 0.000 0.246 379 R C 1.597 177.982 176.300 0.141 0.000 1.146 379 R CA 1.750 57.942 56.100 0.153 0.000 0.962 379 R CB 0.016 30.381 30.300 0.108 0.000 0.863 379 R HN 0.353 nan 8.270 nan 0.000 0.442 380 S N 0.118 115.886 115.700 0.113 0.000 2.419 380 S HA -0.135 4.343 4.470 0.014 0.000 0.235 380 S C 0.410 175.079 174.600 0.115 0.000 1.019 380 S CA 0.543 58.799 58.200 0.093 0.000 0.982 380 S CB -0.194 63.047 63.200 0.067 0.000 0.789 380 S HN 0.411 nan 8.310 nan 0.000 0.490 381 E N 1.944 122.247 120.200 0.171 0.000 2.366 381 E HA -0.010 4.348 4.350 0.014 0.000 0.266 381 E C -0.442 176.309 176.600 0.252 0.000 1.015 381 E CA 0.049 56.555 56.400 0.177 0.000 0.906 381 E CB 0.408 30.245 29.700 0.229 0.000 0.979 381 E HN 0.237 nan 8.360 nan 0.000 0.443 382 E N 3.592 123.851 120.200 0.098 0.000 2.249 382 E HA 0.223 4.582 4.350 0.014 0.000 0.280 382 E C -0.864 175.749 176.600 0.022 0.000 1.016 382 E CA -0.261 56.205 56.400 0.110 0.000 0.830 382 E CB 0.860 30.559 29.700 -0.002 0.000 1.081 382 E HN 0.318 nan 8.360 nan 0.000 0.395 383 F N 1.614 121.653 119.950 0.149 0.000 2.520 383 F HA 0.219 4.755 4.527 0.015 0.000 0.322 383 F C 0.208 176.081 175.800 0.122 0.000 1.103 383 F CA -0.938 57.176 58.000 0.190 0.000 0.926 383 F CB 1.273 40.458 39.000 0.309 0.000 1.154 383 F HN 0.166 nan 8.300 nan 0.000 0.453 384 L N 5.435 126.829 121.223 0.285 0.000 2.319 384 L HA 0.464 4.812 4.340 0.014 0.000 0.280 384 L C -0.732 176.237 176.870 0.165 0.000 1.099 384 L CA 0.135 55.093 54.840 0.197 0.000 0.828 384 L CB 0.281 42.433 42.059 0.155 0.000 1.150 384 L HN 0.540 nan 8.230 nan 0.000 0.442 385 I N 5.181 125.806 120.570 0.091 0.000 2.439 385 I HA 0.400 4.579 4.170 0.014 0.000 0.285 385 I C -0.200 175.947 176.117 0.050 0.000 1.021 385 I CA -0.418 60.910 61.300 0.046 0.000 1.091 385 I CB 1.857 39.832 38.000 -0.041 0.000 1.242 385 I HN 0.692 nan 8.210 nan 0.000 0.439 386 A N 4.981 127.862 122.820 0.102 0.000 2.285 386 A HA 0.901 5.229 4.320 0.014 0.000 0.310 386 A C -0.089 177.536 177.584 0.068 0.000 1.266 386 A CA -0.333 51.767 52.037 0.104 0.000 0.832 386 A CB 0.991 20.126 19.000 0.226 0.000 1.163 386 A HN 0.837 nan 8.150 nan 0.000 0.499 387 G N 1.143 109.959 108.800 0.028 0.000 2.975 387 G HA2 0.680 4.649 3.960 0.014 0.000 0.291 387 G HA3 0.680 4.649 3.960 0.014 0.000 0.291 387 G C -1.117 173.803 174.900 0.033 0.000 1.334 387 G CA -0.720 44.405 45.100 0.043 0.000 0.843 387 G HN 0.621 nan 8.290 nan 0.000 0.548 388 K N -0.506 119.934 120.400 0.066 0.000 2.435 388 K HA 0.537 4.865 4.320 0.014 0.000 0.251 388 K C -1.035 175.598 176.600 0.055 0.000 0.954 388 K CA -0.692 55.618 56.287 0.039 0.000 0.820 388 K CB 2.863 35.381 32.500 0.029 0.000 1.292 388 K HN 0.191 nan 8.250 nan 0.000 0.436 389 L N 2.489 123.718 121.223 0.010 0.000 2.276 389 L HA 0.286 4.634 4.340 0.014 0.000 0.286 389 L C -0.389 176.452 176.870 -0.048 0.000 1.061 389 L CA -0.137 54.706 54.840 0.006 0.000 0.807 389 L CB 1.210 43.261 42.059 -0.015 0.000 1.177 389 L HN 0.592 nan 8.230 nan 0.000 0.429 390 Q N 4.255 124.011 119.800 -0.074 0.000 2.275 390 Q HA 0.148 4.496 4.340 0.014 0.000 0.266 390 Q C -1.011 174.901 176.000 -0.146 0.000 1.002 390 Q CA -0.634 55.050 55.803 -0.199 0.000 0.761 390 Q CB 1.402 29.820 28.738 -0.534 0.000 1.255 390 Q HN 0.629 nan 8.270 nan 0.000 0.446 391 D N 3.764 124.093 120.400 -0.119 0.000 2.704 391 D HA -0.243 4.405 4.640 0.014 0.000 0.232 391 D C 0.731 176.988 176.300 -0.072 0.000 1.183 391 D CA 1.575 55.519 54.000 -0.094 0.000 0.647 391 D CB -1.209 39.521 40.800 -0.118 0.000 1.013 391 D HN 1.141 nan 8.370 nan 0.000 0.415 392 G N -1.172 107.600 108.800 -0.047 0.000 2.184 392 G HA2 -0.334 3.634 3.960 0.014 0.000 0.264 392 G HA3 -0.334 3.634 3.960 0.014 0.000 0.264 392 G C 0.319 175.218 174.900 -0.002 0.000 0.975 392 G CA 0.663 45.749 45.100 -0.024 0.000 0.642 392 G HN 0.509 nan 8.290 nan 0.000 0.536 393 L N -0.140 121.084 121.223 0.002 0.000 2.331 393 L HA 0.726 5.074 4.340 0.014 0.000 0.275 393 L C 0.384 177.360 176.870 0.177 0.000 1.022 393 L CA -1.362 53.509 54.840 0.051 0.000 0.812 393 L CB 1.688 43.637 42.059 -0.183 0.000 1.257 393 L HN 0.081 nan 8.230 nan 0.000 0.435 394 L N 2.938 124.274 121.223 0.188 0.000 2.361 394 L HA 0.257 4.606 4.340 0.014 0.000 0.278 394 L C -0.446 176.547 176.870 0.204 0.000 1.113 394 L CA 0.605 55.547 54.840 0.169 0.000 0.849 394 L CB -0.216 41.888 42.059 0.076 0.000 1.155 394 L HN 0.413 nan 8.230 nan 0.000 0.452 395 H N 6.544 125.678 119.070 0.107 0.000 2.489 395 H HA 0.547 5.110 4.556 0.012 0.000 0.343 395 H C -0.472 174.921 175.328 0.109 0.000 1.086 395 H CA -0.553 55.582 56.048 0.144 0.000 1.198 395 H CB 1.910 31.740 29.762 0.112 0.000 1.490 395 H HN 0.690 nan 8.280 nan 0.000 0.504 396 I N -0.309 120.381 120.570 0.201 0.000 3.042 396 I HA 0.663 4.841 4.170 0.014 0.000 0.310 396 I C -0.176 176.048 176.117 0.179 0.000 1.117 396 I CA -0.871 60.504 61.300 0.125 0.000 1.003 396 I CB 2.638 40.624 38.000 -0.024 0.000 1.228 396 I HN 0.522 nan 8.210 nan 0.000 0.443 397 T N 0.001 114.645 114.554 0.151 0.000 2.804 397 T HA 0.363 4.721 4.350 0.014 0.000 0.290 397 T C 0.798 175.634 174.700 0.228 0.000 1.099 397 T CA -0.888 61.333 62.100 0.202 0.000 1.011 397 T CB 1.531 70.505 68.868 0.176 0.000 1.291 397 T HN 0.780 nan 8.240 nan 0.000 0.523 398 L N 0.012 121.394 121.223 0.264 0.000 2.197 398 L HA -0.111 4.237 4.340 0.014 0.000 0.215 398 L C 2.031 179.017 176.870 0.195 0.000 1.095 398 L CA 1.739 56.736 54.840 0.262 0.000 0.764 398 L CB -0.572 41.606 42.059 0.198 0.000 0.897 398 L HN 0.856 nan 8.230 nan 0.000 0.436 399 c N -1.206 117.489 118.600 0.159 0.000 2.673 399 c HA 0.105 4.683 4.570 0.014 0.000 0.264 399 c C 1.595 175.770 174.090 0.142 0.000 1.304 399 c CA -0.534 55.878 56.329 0.138 0.000 1.727 399 c CB -0.492 42.089 42.510 0.118 0.000 1.932 399 c HN 0.366 nan 8.230 nan 0.000 0.563 400 S N 0.770 116.546 115.700 0.127 0.000 2.579 400 S HA 0.235 4.714 4.470 0.014 0.000 0.275 400 S C -0.501 174.190 174.600 0.152 0.000 1.345 400 S CA -0.226 58.046 58.200 0.120 0.000 1.031 400 S CB 0.231 63.462 63.200 0.052 0.000 0.892 400 S HN 0.436 nan 8.310 nan 0.000 0.529 401 F N 3.094 123.087 119.950 0.071 0.000 2.472 401 F HA 0.456 4.991 4.527 0.013 0.000 0.364 401 F C -0.520 175.328 175.800 0.081 0.000 1.090 401 F CA -0.005 58.058 58.000 0.105 0.000 1.188 401 F CB 0.277 39.370 39.000 0.154 0.000 1.105 401 F HN 0.173 nan 8.300 nan 0.000 0.536 402 V N 5.511 125.176 119.914 -0.415 0.000 2.653 402 V HA 0.772 4.900 4.120 0.014 0.000 0.298 402 V C -0.875 175.100 176.094 -0.198 0.000 1.097 402 V CA -0.477 61.702 62.300 -0.202 0.000 0.908 402 V CB 1.193 32.852 31.823 -0.273 0.000 1.024 402 V HN 1.037 nan 8.190 nan 0.000 0.435 403 A N 6.204 128.993 122.820 -0.051 0.000 2.604 403 A HA 0.990 5.319 4.320 0.014 0.000 0.295 403 A C -3.345 174.196 177.584 -0.072 0.000 1.067 403 A CA -1.550 50.454 52.037 -0.055 0.000 0.683 403 A CB 2.399 21.198 19.000 -0.336 0.000 1.281 403 A HN 0.534 nan 8.150 nan 0.000 0.407 404 P HA 0.026 nan 4.420 nan 0.000 0.271 404 P C 0.759 177.976 177.300 -0.139 0.000 1.216 404 P CA -0.230 62.448 63.100 -0.704 0.000 0.776 404 P CB 0.491 31.826 31.700 -0.608 0.000 0.881 405 W N 3.662 124.819 121.300 -0.239 0.000 2.335 405 W HA -0.233 4.435 4.660 0.013 0.000 0.311 405 W C 0.743 177.239 176.519 -0.039 0.000 1.213 405 W CA 1.292 58.597 57.345 -0.067 0.000 1.274 405 W CB -0.355 29.088 29.460 -0.028 0.000 1.148 405 W HN 0.343 nan 8.180 nan 0.000 0.498 406 N N 0.497 119.241 118.700 0.072 0.000 2.609 406 N HA -0.136 4.613 4.740 0.014 0.000 0.190 406 N C 1.674 177.130 175.510 -0.089 0.000 1.157 406 N CA 1.548 54.575 53.050 -0.037 0.000 0.918 406 N CB -0.479 38.019 38.487 0.019 0.000 0.978 406 N HN 0.205 nan 8.380 nan 0.000 0.448 407 S N -0.905 114.742 115.700 -0.087 0.000 2.524 407 S HA 0.118 4.596 4.470 0.014 0.000 0.216 407 S C 0.661 175.232 174.600 -0.048 0.000 0.987 407 S CA -0.300 57.865 58.200 -0.058 0.000 0.909 407 S CB 0.165 63.340 63.200 -0.043 0.000 0.781 407 S HN -0.089 nan 8.310 nan 0.000 0.521 408 L N 3.615 124.778 121.223 -0.099 0.000 2.452 408 L HA 0.410 4.759 4.340 0.014 0.000 0.267 408 L C 1.112 177.898 176.870 -0.141 0.000 1.188 408 L CA -0.161 54.630 54.840 -0.083 0.000 0.821 408 L CB 0.588 42.549 42.059 -0.162 0.000 1.102 408 L HN 0.489 nan 8.230 nan 0.000 0.470 409 S N 1.461 117.110 115.700 -0.085 0.000 2.600 409 S HA 0.162 4.641 4.470 0.014 0.000 0.265 409 S C 1.280 175.786 174.600 -0.156 0.000 1.325 409 S CA -0.576 57.565 58.200 -0.099 0.000 1.002 409 S CB 0.652 63.817 63.200 -0.058 0.000 0.921 409 S HN 0.396 nan 8.310 nan 0.000 0.554 410 L N 1.928 123.071 121.223 -0.132 0.000 2.012 410 L HA -0.036 4.312 4.340 0.014 0.000 0.210 410 L C 2.961 179.738 176.870 -0.156 0.000 1.073 410 L CA 2.433 57.190 54.840 -0.138 0.000 0.748 410 L CB -1.917 40.088 42.059 -0.090 0.000 0.891 410 L HN 0.990 nan 8.230 nan 0.000 0.431 411 A N -1.660 121.077 122.820 -0.137 0.000 1.972 411 A HA -0.238 4.090 4.320 0.014 0.000 0.219 411 A C 2.225 179.662 177.584 -0.245 0.000 1.169 411 A CA 1.538 53.477 52.037 -0.164 0.000 0.635 411 A CB -0.407 18.524 19.000 -0.114 0.000 0.810 411 A HN 0.558 nan 8.150 nan 0.000 0.446 412 Q N -0.802 118.883 119.800 -0.192 0.000 2.083 412 Q HA -0.082 4.267 4.340 0.014 0.000 0.198 412 Q C 2.337 178.144 176.000 -0.322 0.000 0.969 412 Q CA 1.224 56.901 55.803 -0.210 0.000 0.838 412 Q CB -0.108 28.633 28.738 0.006 0.000 0.900 412 Q HN 0.627 nan 8.270 nan 0.000 0.436 413 R N 0.228 120.553 120.500 -0.291 0.000 2.081 413 R HA -0.106 4.242 4.340 0.014 0.000 0.235 413 R C 2.269 178.452 176.300 -0.196 0.000 1.131 413 R CA 1.179 57.072 56.100 -0.346 0.000 0.960 413 R CB -0.209 29.779 30.300 -0.521 0.000 0.856 413 R HN 0.105 nan 8.270 nan 0.000 0.436 414 R N 0.216 120.560 120.500 -0.260 0.000 2.092 414 R HA -0.088 4.260 4.340 0.014 0.000 0.231 414 R C 2.293 178.295 176.300 -0.496 0.000 1.119 414 R CA 1.428 57.369 56.100 -0.265 0.000 0.970 414 R CB -0.375 29.795 30.300 -0.216 0.000 0.864 414 R HN 0.333 nan 8.270 nan 0.000 0.440 415 G N -0.239 108.008 108.800 -0.922 0.000 2.418 415 G HA2 -0.243 3.725 3.960 0.014 0.000 0.217 415 G HA3 -0.243 3.725 3.960 0.014 0.000 0.217 415 G C 1.047 175.136 174.900 -1.352 0.000 1.158 415 G CA 0.541 44.533 45.100 -1.847 0.000 0.771 415 G HN 0.245 nan 8.290 nan 0.000 0.545 416 F N 0.810 120.363 119.950 -0.661 0.000 2.259 416 F HA 0.082 4.617 4.527 0.013 0.000 0.298 416 F C 3.006 178.627 175.800 -0.299 0.000 1.088 416 F CA 1.366 59.206 58.000 -0.265 0.000 1.358 416 F CB -0.631 38.274 39.000 -0.159 0.000 1.040 416 F HN 0.030 nan 8.300 nan 0.000 0.505 417 T N -1.198 113.285 114.554 -0.119 0.000 2.812 417 T HA -0.093 4.265 4.350 0.014 0.000 0.264 417 T C 2.094 176.835 174.700 0.067 0.000 1.042 417 T CA 1.585 63.712 62.100 0.045 0.000 1.140 417 T CB 0.130 69.051 68.868 0.087 0.000 0.870 417 T HN 0.041 nan 8.240 nan 0.000 0.445 418 K N -0.562 119.789 120.400 -0.082 0.000 2.735 418 K HA 0.140 4.469 4.320 0.014 0.000 0.197 418 K C 2.435 178.942 176.600 -0.156 0.000 1.468 418 K CA 0.832 57.075 56.287 -0.073 0.000 1.109 418 K CB 0.005 32.457 32.500 -0.080 0.000 1.732 418 K HN 0.507 nan 8.250 nan 0.000 0.541 419 T N -1.735 112.634 114.554 -0.308 0.000 3.015 419 T HA 0.188 4.546 4.350 0.014 0.000 0.250 419 T C 1.627 176.159 174.700 -0.281 0.000 1.057 419 T CA 0.367 62.301 62.100 -0.276 0.000 1.066 419 T CB -0.378 68.330 68.868 -0.266 0.000 0.959 419 T HN 0.383 nan 8.240 nan 0.000 0.488 420 Y N 1.526 121.501 120.300 -0.541 0.000 2.352 420 Y HA -0.087 4.471 4.550 0.014 0.000 0.292 420 Y C 3.160 178.678 175.900 -0.637 0.000 1.136 420 Y CA 0.590 58.257 58.100 -0.722 0.000 1.227 420 Y CB -0.407 37.330 38.460 -1.204 0.000 0.991 420 Y HN 0.213 nan 8.280 nan 0.000 0.545 421 T N -0.286 114.018 114.554 -0.417 0.000 2.822 421 T HA -0.161 4.198 4.350 0.014 0.000 0.270 421 T C 1.750 176.482 174.700 0.053 0.000 1.064 421 T CA 1.344 63.450 62.100 0.010 0.000 1.131 421 T CB -0.443 68.532 68.868 0.179 0.000 0.858 421 T HN 0.147 nan 8.240 nan 0.000 0.483 422 V N 0.543 120.451 119.914 -0.010 0.000 2.788 422 V HA 0.186 4.314 4.120 0.014 0.000 0.251 422 V C 2.234 178.336 176.094 0.015 0.000 1.068 422 V CA 0.775 63.080 62.300 0.010 0.000 1.090 422 V CB -1.246 30.572 31.823 -0.007 0.000 0.710 422 V HN 0.537 nan 8.190 nan 0.000 0.467 423 G N -0.841 107.963 108.800 0.006 0.000 2.268 423 G HA2 0.077 4.045 3.960 0.014 0.000 0.330 423 G HA3 0.077 4.045 3.960 0.014 0.000 0.330 423 G C 0.447 175.371 174.900 0.039 0.000 1.413 423 G CA 0.759 45.866 45.100 0.011 0.000 1.094 423 G HN 0.605 nan 8.290 nan 0.000 0.581 424 c N 0.000 118.626 118.600 0.044 0.000 2.653 424 c HA 0.000 4.578 4.570 0.014 0.000 0.325 424 c CA 0.000 56.373 56.329 0.073 0.000 1.963 424 c CB 0.000 42.599 42.510 0.148 0.000 2.134 424 c HN 0.000 nan 8.230 nan 0.000 0.568