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 3og5_1_B DATA FIRST_RESID 264 DATA SEQUENCE DQYKLSXXEV SGNLAGHSAE IEQLTKXXXX ELYNGTKVTK XEDDIKKLLG DATA SEQUENCE RYGYAYPRVQ SXXXXXXXXX XXKLRVNVDA GNRFYVRKIR FEGNXXXXXA DATA SEQUENCE VLRREXRQXE GAWLGSDLVD QGKERLNRLG FFETVDTDTQ RVPGSPDQVD DATA SEQUENCE VVYKVKE 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 264 D HA 0.000 nan 4.640 nan 0.000 0.175 264 D C 0.000 176.250 176.300 -0.084 0.000 2.045 264 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 264 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 265 Q N -0.063 119.539 119.800 -0.330 0.000 2.518 265 Q HA 0.388 4.728 4.340 0.000 0.000 0.254 265 Q C -2.187 173.543 176.000 -0.449 0.000 0.962 265 Q CA -0.339 55.348 55.803 -0.193 0.000 0.982 265 Q CB 1.398 30.086 28.738 -0.082 0.000 1.516 265 Q HN -0.015 nan 8.270 nan 0.000 0.426 266 Y N -0.110 120.220 120.300 0.050 0.000 2.492 266 Y HA 0.826 5.376 4.550 0.000 0.000 0.346 266 Y C 0.442 176.380 175.900 0.064 0.000 0.997 266 Y CA -0.760 57.356 58.100 0.026 0.000 1.025 266 Y CB 1.334 39.772 38.460 -0.036 0.000 1.263 266 Y HN 0.574 nan 8.280 nan 0.000 0.454 267 K N 1.917 122.425 120.400 0.182 0.000 2.148 267 K HA 0.723 5.043 4.320 0.000 0.000 0.239 267 K C -0.791 175.887 176.600 0.131 0.000 1.018 267 K CA -0.806 55.559 56.287 0.129 0.000 0.923 267 K CB 0.571 33.115 32.500 0.074 0.000 1.117 267 K HN 0.803 nan 8.250 nan 0.000 0.477 268 L N 3.423 124.707 121.223 0.103 0.000 2.295 268 L HA 0.188 4.528 4.340 0.000 0.000 0.288 268 L C 0.447 177.353 176.870 0.060 0.000 1.079 268 L CA -0.339 54.557 54.840 0.092 0.000 0.830 268 L CB 0.519 42.627 42.059 0.080 0.000 1.200 268 L HN 1.011 nan 8.230 nan 0.000 0.438 273 V N 0.649 120.556 119.914 -0.012 0.000 2.322 273 V HA 0.810 4.930 4.120 0.000 0.000 0.258 273 V C 0.220 176.302 176.094 -0.020 0.000 1.074 273 V CA 0.220 62.509 62.300 -0.019 0.000 0.909 273 V CB -0.065 31.744 31.823 -0.024 0.000 1.090 273 V HN 1.263 nan 8.190 nan 0.000 0.486 274 S N 3.630 119.318 115.700 -0.019 0.000 2.537 274 S HA 1.036 5.506 4.470 0.000 0.000 0.301 274 S C 0.382 174.969 174.600 -0.022 0.000 1.092 274 S CA 0.029 58.218 58.200 -0.019 0.000 1.048 274 S CB 1.552 64.743 63.200 -0.015 0.000 1.053 274 S HN 2.426 nan 8.310 nan 0.000 0.501 275 G N 1.676 110.463 108.800 -0.023 0.000 2.384 275 G HA2 -0.072 3.889 3.960 0.000 0.000 0.204 275 G HA3 -0.072 3.889 3.960 0.000 0.000 0.204 275 G C -1.217 173.664 174.900 -0.031 0.000 1.237 275 G CA -0.609 44.476 45.100 -0.024 0.000 1.060 275 G HN 0.951 nan 8.290 nan 0.000 0.514 276 N N 0.112 118.792 118.700 -0.035 0.000 2.438 276 N HA 0.542 5.282 4.740 0.000 0.000 0.282 276 N C 0.121 175.586 175.510 -0.075 0.000 1.037 276 N CA -0.394 52.629 53.050 -0.046 0.000 0.942 276 N CB 1.418 39.884 38.487 -0.034 0.000 1.136 276 N HN 0.420 nan 8.380 nan 0.000 0.481 277 L N 3.110 124.280 121.223 -0.089 0.000 3.016 277 L HA 0.345 4.685 4.340 0.000 0.000 0.267 277 L C 0.720 177.494 176.870 -0.161 0.000 1.182 277 L CA 0.180 54.949 54.840 -0.118 0.000 0.997 277 L CB -0.012 42.000 42.059 -0.077 0.000 1.354 277 L HN 0.757 nan 8.230 nan 0.000 0.569 278 A N 0.253 122.971 122.820 -0.169 0.000 2.610 278 A HA -0.033 4.287 4.320 0.000 0.000 0.299 278 A C 1.565 179.041 177.584 -0.180 0.000 1.487 278 A CA 0.874 52.805 52.037 -0.177 0.000 0.743 278 A CB -2.027 16.776 19.000 -0.328 0.000 1.070 278 A HN 1.126 nan 8.150 nan 0.000 0.439 279 G N -1.193 107.526 108.800 -0.134 0.000 2.269 279 G HA2 -0.362 3.598 3.960 0.000 0.000 0.277 279 G HA3 -0.362 3.598 3.960 0.000 0.000 0.277 279 G C 0.468 175.260 174.900 -0.179 0.000 1.008 279 G CA 1.190 46.204 45.100 -0.143 0.000 0.774 279 G HN 1.452 nan 8.290 nan 0.000 0.511 280 H N 0.261 119.223 119.070 -0.180 0.000 2.520 280 H HA 0.222 4.778 4.556 0.000 0.000 0.284 280 H C 2.445 177.676 175.328 -0.162 0.000 1.037 280 H CA 0.853 56.769 56.048 -0.221 0.000 1.168 280 H CB 0.088 29.639 29.762 -0.352 0.000 1.497 280 H HN 0.590 nan 8.280 nan 0.000 0.547 281 S N -0.612 115.088 115.700 0.000 0.000 2.488 281 S HA -0.151 4.319 4.470 0.000 0.000 0.246 281 S C 2.273 176.875 174.600 0.003 0.000 0.992 281 S CA 0.731 58.923 58.200 -0.013 0.000 0.963 281 S CB -0.161 63.025 63.200 -0.023 0.000 0.754 281 S HN 0.379 nan 8.310 nan 0.000 0.519 282 A N 1.050 123.884 122.820 0.024 0.000 2.019 282 A HA -0.011 4.309 4.320 0.000 0.000 0.219 282 A C 2.139 179.755 177.584 0.053 0.000 1.164 282 A CA 1.586 53.643 52.037 0.033 0.000 0.644 282 A CB -0.445 18.567 19.000 0.020 0.000 0.805 282 A HN 0.659 nan 8.150 nan 0.000 0.449 283 E N -1.636 118.601 120.200 0.062 0.000 2.391 283 E HA 0.167 4.517 4.350 0.000 0.000 0.206 283 E C 1.466 178.046 176.600 -0.033 0.000 0.851 283 E CA -0.018 56.393 56.400 0.020 0.000 1.059 283 E CB 0.018 29.726 29.700 0.015 0.000 1.065 283 E HN 0.419 nan 8.360 nan 0.000 0.512 284 I N 2.783 123.314 120.570 -0.066 0.000 2.076 284 I HA -0.318 3.852 4.170 0.000 0.000 0.237 284 I C 2.481 178.578 176.117 -0.034 0.000 1.059 284 I CA 1.786 63.046 61.300 -0.066 0.000 1.317 284 I CB -0.612 37.340 38.000 -0.080 0.000 1.037 284 I HN 0.245 nan 8.210 nan 0.000 0.398 285 E N 1.824 122.010 120.200 -0.023 0.000 2.136 285 E HA -0.430 3.920 4.350 0.000 0.000 0.208 285 E C 2.018 178.614 176.600 -0.008 0.000 1.035 285 E CA 2.370 58.762 56.400 -0.013 0.000 0.838 285 E CB -1.126 28.569 29.700 -0.009 0.000 0.748 285 E HN 0.768 nan 8.360 nan 0.000 0.459 286 Q N 0.812 120.610 119.800 -0.004 0.000 2.197 286 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 286 Q C 2.300 178.299 176.000 -0.003 0.000 0.984 286 Q CA 2.002 57.806 55.803 0.001 0.000 0.869 286 Q CB -0.536 28.206 28.738 0.008 0.000 0.906 286 Q HN 0.419 nan 8.270 nan 0.000 0.426 287 L N -0.037 121.180 121.223 -0.009 0.000 2.492 287 L HA 0.155 4.495 4.340 0.000 0.000 0.223 287 L C -0.114 176.749 176.870 -0.012 0.000 1.132 287 L CA 0.688 55.521 54.840 -0.012 0.000 0.850 287 L CB 0.418 42.464 42.059 -0.022 0.000 0.966 287 L HN 0.103 nan 8.230 nan 0.000 0.454 288 T N 1.344 115.892 114.554 -0.011 0.000 2.874 288 T HA 0.631 4.981 4.350 0.000 0.000 0.321 288 T C -0.058 174.641 174.700 -0.002 0.000 1.075 288 T CA -0.211 61.885 62.100 -0.007 0.000 0.966 288 T CB 0.934 69.798 68.868 -0.008 0.000 1.001 288 T HN 0.259 nan 8.240 nan 0.000 0.476 295 L N 0.406 121.663 121.223 0.056 0.000 2.448 295 L HA 0.655 4.995 4.340 0.000 0.000 0.258 295 L C -0.079 176.868 176.870 0.128 0.000 1.104 295 L CA -1.011 53.885 54.840 0.093 0.000 0.800 295 L CB 1.425 43.527 42.059 0.071 0.000 1.241 295 L HN 0.891 nan 8.230 nan 0.000 0.472 296 Y N 2.061 122.401 120.300 0.067 0.000 2.425 296 Y HA 0.248 4.798 4.550 0.000 0.000 0.347 296 Y C -0.345 175.581 175.900 0.044 0.000 0.976 296 Y CA -0.492 57.640 58.100 0.054 0.000 1.190 296 Y CB 0.385 38.886 38.460 0.068 0.000 1.136 296 Y HN 0.376 nan 8.280 nan 0.000 0.517 297 N N 4.389 122.749 118.700 -0.566 0.000 2.569 297 N HA 0.240 4.980 4.740 0.000 0.000 0.254 297 N C 0.786 175.956 175.510 -0.567 0.000 1.004 297 N CA 0.364 53.146 53.050 -0.447 0.000 0.904 297 N CB 1.440 39.812 38.487 -0.192 0.000 1.165 297 N HN 0.984 nan 8.380 nan 0.000 0.513 298 G N 1.760 110.208 108.800 -0.586 0.000 2.586 298 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 298 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 298 G C 1.168 175.956 174.900 -0.188 0.000 1.216 298 G CA 1.705 46.605 45.100 -0.334 0.000 0.786 298 G HN 0.567 nan 8.290 nan 0.000 0.583 299 T N 1.131 115.606 114.554 -0.132 0.000 2.680 299 T HA -0.154 4.196 4.350 0.000 0.000 0.268 299 T C 2.725 177.373 174.700 -0.087 0.000 1.033 299 T CA 2.936 64.985 62.100 -0.085 0.000 1.152 299 T CB -0.385 68.446 68.868 -0.062 0.000 0.859 299 T HN 0.630 nan 8.240 nan 0.000 0.452 300 K N 0.577 120.908 120.400 -0.114 0.000 2.167 300 K HA 0.206 4.526 4.320 0.000 0.000 0.203 300 K C 2.392 178.941 176.600 -0.086 0.000 1.052 300 K CA 1.164 57.397 56.287 -0.090 0.000 0.956 300 K CB -1.127 31.320 32.500 -0.089 0.000 0.735 300 K HN 0.306 nan 8.250 nan 0.000 0.451 301 V N 1.125 120.969 119.914 -0.118 0.000 2.379 301 V HA -0.202 3.918 4.120 0.000 0.000 0.245 301 V C 2.408 178.470 176.094 -0.053 0.000 1.044 301 V CA 2.736 64.987 62.300 -0.081 0.000 1.036 301 V CB -0.472 31.298 31.823 -0.088 0.000 0.664 301 V HN 0.637 nan 8.190 nan 0.000 0.453 302 T N -0.012 114.508 114.554 -0.057 0.000 2.737 302 T HA -0.174 4.176 4.350 0.000 0.000 0.269 302 T C 1.140 175.821 174.700 -0.032 0.000 1.040 302 T CA 1.733 63.811 62.100 -0.037 0.000 1.142 302 T CB -0.207 68.639 68.868 -0.036 0.000 0.861 302 T HN 0.470 nan 8.240 nan 0.000 0.456 306 D N 1.736 122.124 120.400 -0.019 0.000 2.149 306 D HA -0.189 4.451 4.640 0.000 0.000 0.198 306 D C 1.424 177.714 176.300 -0.018 0.000 0.990 306 D CA 1.880 55.870 54.000 -0.017 0.000 0.839 306 D CB 0.070 40.861 40.800 -0.016 0.000 0.948 306 D HN 0.066 nan 8.370 nan 0.000 0.460 307 D N -0.533 119.855 120.400 -0.020 0.000 2.183 307 D HA -0.050 4.590 4.640 0.000 0.000 0.203 307 D C 2.227 178.512 176.300 -0.025 0.000 0.969 307 D CA 0.443 54.431 54.000 -0.019 0.000 0.842 307 D CB -0.105 40.684 40.800 -0.018 0.000 0.957 307 D HN 0.392 nan 8.370 nan 0.000 0.484 308 I N 0.908 121.457 120.570 -0.035 0.000 2.163 308 I HA -0.242 3.928 4.170 0.000 0.000 0.240 308 I C 2.236 178.321 176.117 -0.052 0.000 1.081 308 I CA 1.066 62.334 61.300 -0.054 0.000 1.353 308 I CB -0.146 37.819 38.000 -0.057 0.000 1.054 308 I HN -0.098 nan 8.210 nan 0.000 0.407 309 K N 0.840 121.220 120.400 -0.034 0.000 2.074 309 K HA -0.257 4.063 4.320 0.000 0.000 0.209 309 K C 2.166 178.760 176.600 -0.010 0.000 1.048 309 K CA 1.494 57.768 56.287 -0.021 0.000 0.926 309 K CB -0.212 32.280 32.500 -0.013 0.000 0.713 309 K HN 0.214 nan 8.250 nan 0.000 0.444 310 K N 1.092 121.485 120.400 -0.011 0.000 2.211 310 K HA -0.135 4.185 4.320 0.000 0.000 0.203 310 K C 2.108 178.719 176.600 0.019 0.000 1.050 310 K CA 0.726 57.013 56.287 -0.001 0.000 0.945 310 K CB 0.036 32.533 32.500 -0.005 0.000 0.732 310 K HN 0.054 nan 8.250 nan 0.000 0.451 311 L N 0.982 122.214 121.223 0.014 0.000 2.034 311 L HA -0.058 4.282 4.340 0.000 0.000 0.203 311 L C 1.907 178.851 176.870 0.123 0.000 1.074 311 L CA 1.285 56.155 54.840 0.049 0.000 0.748 311 L CB -0.428 41.623 42.059 -0.014 0.000 0.905 311 L HN 0.120 nan 8.230 nan 0.000 0.439 312 L N 0.269 121.499 121.223 0.013 0.000 2.103 312 L HA -0.236 4.105 4.340 0.000 0.000 0.215 312 L C 2.423 179.456 176.870 0.271 0.000 1.080 312 L CA 1.401 56.281 54.840 0.067 0.000 0.764 312 L CB -1.460 40.568 42.059 -0.052 0.000 0.890 312 L HN 0.581 nan 8.230 nan 0.000 0.435 313 G N 0.033 108.922 108.800 0.149 0.000 2.559 313 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 313 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 313 G C 1.495 176.454 174.900 0.099 0.000 1.126 313 G CA 0.325 45.485 45.100 0.101 0.000 0.778 313 G HN 0.522 nan 8.290 nan 0.000 0.543 314 R N -1.194 119.384 120.500 0.130 0.000 2.397 314 R HA 0.243 4.583 4.340 0.000 0.000 0.241 314 R C 0.628 176.903 176.300 -0.041 0.000 0.914 314 R CA -0.258 55.860 56.100 0.029 0.000 1.071 314 R CB -0.040 30.241 30.300 -0.032 0.000 1.116 314 R HN 0.354 nan 8.270 nan 0.000 0.524 315 Y N 1.173 121.533 120.300 0.099 0.000 2.495 315 Y HA 0.277 4.827 4.550 0.000 0.000 0.293 315 Y C 1.421 177.283 175.900 -0.062 0.000 1.186 315 Y CA 0.321 58.485 58.100 0.106 0.000 1.266 315 Y CB 0.818 39.472 38.460 0.322 0.000 1.101 315 Y HN 0.361 nan 8.280 nan 0.000 0.517 316 G N -0.660 108.196 108.800 0.094 0.000 2.148 316 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 316 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 316 G C -0.319 174.536 174.900 -0.074 0.000 0.981 316 G CA -0.302 44.809 45.100 0.018 0.000 0.670 316 G HN 0.430 nan 8.290 nan 0.000 0.528 317 Y N 0.454 120.832 120.300 0.131 0.000 2.636 317 Y HA 0.496 5.047 4.550 0.000 0.000 0.341 317 Y C 1.751 177.649 175.900 -0.003 0.000 1.169 317 Y CA 0.122 58.299 58.100 0.129 0.000 1.498 317 Y CB 0.560 39.069 38.460 0.081 0.000 1.362 317 Y HN 0.251 nan 8.280 nan 0.000 0.494 318 A N 2.125 124.906 122.820 -0.065 0.000 2.066 318 A HA -0.094 4.226 4.320 0.000 0.000 0.218 318 A C 0.301 177.347 177.584 -0.896 0.000 1.157 318 A CA 1.001 52.648 52.037 -0.650 0.000 0.670 318 A CB -0.381 17.882 19.000 -1.228 0.000 0.804 318 A HN 0.761 nan 8.150 nan 0.000 0.453 319 Y N 0.050 120.379 120.300 0.048 0.000 2.516 319 Y HA 0.305 4.855 4.550 0.000 0.000 0.341 319 Y C -2.442 173.511 175.900 0.088 0.000 0.912 319 Y CA -2.503 55.620 58.100 0.038 0.000 1.167 319 Y CB 0.229 38.697 38.460 0.013 0.000 1.195 319 Y HN 0.188 nan 8.280 nan 0.000 0.610 320 P HA 0.343 nan 4.420 nan 0.000 0.274 320 P C -0.482 176.863 177.300 0.074 0.000 1.246 320 P CA -0.473 62.687 63.100 0.099 0.000 0.795 320 P CB 1.126 32.852 31.700 0.044 0.000 1.006 321 R N 0.175 120.700 120.500 0.043 0.000 2.538 321 R HA 0.572 4.912 4.340 0.000 0.000 0.292 321 R C -1.373 174.930 176.300 0.004 0.000 1.008 321 R CA -0.858 55.259 56.100 0.029 0.000 0.896 321 R CB 2.046 32.367 30.300 0.035 0.000 1.187 321 R HN 0.209 nan 8.270 nan 0.000 0.440 322 V N 2.998 122.912 119.914 0.000 0.000 2.495 322 V HA 0.403 4.523 4.120 0.000 0.000 0.298 322 V C -0.381 175.710 176.094 -0.004 0.000 1.031 322 V CA -0.686 61.608 62.300 -0.009 0.000 0.871 322 V CB 1.830 33.643 31.823 -0.017 0.000 0.988 322 V HN 0.672 nan 8.190 nan 0.000 0.432 323 Q N 2.274 122.072 119.800 -0.005 0.000 2.305 323 Q HA 0.679 5.019 4.340 0.000 0.000 0.271 323 Q C -1.200 174.800 176.000 0.000 0.000 1.046 323 Q CA -0.220 55.583 55.803 -0.001 0.000 0.798 323 Q CB 2.498 31.237 28.738 0.000 0.000 1.286 323 Q HN 0.818 nan 8.270 nan 0.000 0.435 337 L N 2.670 123.897 121.223 0.007 0.000 2.319 337 L HA 0.671 5.011 4.340 0.000 0.000 0.281 337 L C -0.219 176.657 176.870 0.010 0.000 1.005 337 L CA -0.870 53.984 54.840 0.023 0.000 0.828 337 L CB 1.470 43.566 42.059 0.062 0.000 1.227 337 L HN 0.829 nan 8.230 nan 0.000 0.415 338 R N 3.365 123.866 120.500 0.003 0.000 2.267 338 R HA 0.509 4.849 4.340 0.000 0.000 0.319 338 R C -0.710 175.591 176.300 0.001 0.000 1.067 338 R CA -0.279 55.819 56.100 -0.002 0.000 0.936 338 R CB 0.716 31.011 30.300 -0.008 0.000 1.006 338 R HN 0.422 nan 8.270 nan 0.000 0.452 339 V N 4.736 124.649 119.914 -0.003 0.000 2.239 339 V HA 0.171 4.292 4.120 0.000 0.000 0.267 339 V C -0.244 175.842 176.094 -0.013 0.000 1.056 339 V CA -0.985 61.311 62.300 -0.007 0.000 0.830 339 V CB 0.817 32.633 31.823 -0.010 0.000 1.090 339 V HN 0.884 nan 8.190 nan 0.000 0.459 340 N N 3.390 122.083 118.700 -0.011 0.000 2.411 340 N HA 0.282 5.022 4.740 0.000 0.000 0.259 340 N C -0.695 174.804 175.510 -0.018 0.000 1.103 340 N CA 0.187 53.229 53.050 -0.014 0.000 0.954 340 N CB 1.695 40.176 38.487 -0.009 0.000 1.085 340 N HN 0.341 nan 8.380 nan 0.000 0.485 341 V N 2.621 122.519 119.914 -0.027 0.000 2.628 341 V HA 0.295 4.415 4.120 0.000 0.000 0.306 341 V C -0.222 175.850 176.094 -0.037 0.000 1.045 341 V CA -0.749 61.529 62.300 -0.037 0.000 0.905 341 V CB 2.019 33.808 31.823 -0.056 0.000 0.997 341 V HN 0.500 nan 8.190 nan 0.000 0.436 342 D N 2.875 123.257 120.400 -0.031 0.000 2.363 342 D HA 0.468 5.108 4.640 0.000 0.000 0.258 342 D C 0.688 176.974 176.300 -0.023 0.000 1.259 342 D CA -0.140 53.847 54.000 -0.021 0.000 0.921 342 D CB 1.679 42.483 40.800 0.007 0.000 1.201 342 D HN 0.565 nan 8.370 nan 0.000 0.524 343 A N 2.310 125.075 122.820 -0.092 0.000 2.178 343 A HA 0.336 4.656 4.320 0.000 0.000 0.218 343 A C 1.541 179.136 177.584 0.019 0.000 1.157 343 A CA 1.177 53.112 52.037 -0.170 0.000 0.689 343 A CB -0.790 17.911 19.000 -0.499 0.000 0.787 343 A HN 0.864 nan 8.150 nan 0.000 0.465 344 G N -0.145 108.706 108.800 0.086 0.000 2.578 344 G HA2 -0.355 3.605 3.960 0.000 0.000 0.284 344 G HA3 -0.355 3.605 3.960 0.000 0.000 0.284 344 G C 0.104 175.206 174.900 0.336 0.000 1.283 344 G CA 0.147 45.369 45.100 0.203 0.000 0.944 344 G HN 0.776 nan 8.290 nan 0.000 0.558 345 N N 0.091 119.006 118.700 0.359 0.000 2.513 345 N HA 0.372 5.112 4.740 0.000 0.000 0.274 345 N C 0.259 175.835 175.510 0.111 0.000 1.189 345 N CA -0.325 52.836 53.050 0.185 0.000 0.975 345 N CB 0.722 39.180 38.487 -0.049 0.000 1.157 345 N HN 0.633 nan 8.380 nan 0.000 0.465 346 R N 2.141 122.463 120.500 -0.296 0.000 2.346 346 R HA 0.358 4.698 4.340 0.000 0.000 0.311 346 R C -1.341 174.788 176.300 -0.286 0.000 0.983 346 R CA -0.254 55.522 56.100 -0.540 0.000 0.880 346 R CB 0.552 30.324 30.300 -0.880 0.000 1.100 346 R HN 0.384 nan 8.270 nan 0.000 0.453 347 F N 4.169 124.155 119.950 0.059 0.000 2.546 347 F HA 0.400 4.927 4.527 0.000 0.000 0.320 347 F C -0.470 175.536 175.800 0.343 0.000 1.076 347 F CA -0.828 57.255 58.000 0.139 0.000 0.928 347 F CB 1.384 40.379 39.000 -0.008 0.000 1.189 347 F HN 0.453 nan 8.300 nan 0.000 0.465 348 Y N -0.738 119.742 120.300 0.300 0.000 2.567 348 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 348 Y C -1.062 174.882 175.900 0.072 0.000 1.106 348 Y CA -1.818 56.332 58.100 0.083 0.000 1.157 348 Y CB 0.454 38.717 38.460 -0.327 0.000 1.277 348 Y HN 0.245 nan 8.280 nan 0.000 0.490 349 V N 4.250 124.283 119.914 0.199 0.000 2.385 349 V HA 0.281 4.401 4.120 0.000 0.000 0.269 349 V C 1.073 177.233 176.094 0.109 0.000 1.043 349 V CA -0.493 61.864 62.300 0.095 0.000 0.906 349 V CB 0.738 32.607 31.823 0.077 0.000 0.995 349 V HN 0.979 nan 8.190 nan 0.000 0.467 350 R N 4.434 124.963 120.500 0.048 0.000 2.065 350 R HA 0.094 4.434 4.340 0.000 0.000 0.224 350 R C 0.601 176.927 176.300 0.043 0.000 1.161 350 R CA 1.040 57.179 56.100 0.064 0.000 0.923 350 R CB 0.213 30.528 30.300 0.025 0.000 0.822 350 R HN 0.533 nan 8.270 nan 0.000 0.437 351 K N 0.330 120.740 120.400 0.017 0.000 2.318 351 K HA 0.416 4.736 4.320 0.000 0.000 0.249 351 K C -1.072 175.518 176.600 -0.017 0.000 0.942 351 K CA -0.602 55.689 56.287 0.007 0.000 0.808 351 K CB 2.108 34.610 32.500 0.004 0.000 1.189 351 K HN 0.161 nan 8.250 nan 0.000 0.428 352 I N 3.031 123.582 120.570 -0.032 0.000 2.359 352 I HA 0.321 4.491 4.170 0.000 0.000 0.284 352 I C 0.319 176.302 176.117 -0.223 0.000 1.018 352 I CA -0.416 60.822 61.300 -0.103 0.000 1.173 352 I CB 1.388 39.338 38.000 -0.084 0.000 1.326 352 I HN 0.605 nan 8.210 nan 0.000 0.462 353 R N 5.312 125.663 120.500 -0.249 0.000 2.720 353 R HA 0.861 5.201 4.340 0.000 0.000 0.272 353 R C -1.423 174.617 176.300 -0.434 0.000 0.991 353 R CA -0.349 55.620 56.100 -0.218 0.000 1.010 353 R CB 0.986 31.251 30.300 -0.058 0.000 1.141 353 R HN 0.426 nan 8.270 nan 0.000 0.494 354 F N 0.780 120.768 119.950 0.063 0.000 2.493 354 F HA 0.441 4.968 4.527 0.000 0.000 0.329 354 F C 0.357 176.175 175.800 0.031 0.000 1.126 354 F CA -0.694 57.340 58.000 0.056 0.000 0.937 354 F CB 2.438 41.452 39.000 0.022 0.000 1.146 354 F HN 0.619 nan 8.300 nan 0.000 0.442 355 E N 0.714 121.011 120.200 0.161 0.000 2.207 355 E HA 0.577 4.927 4.350 0.000 0.000 0.270 355 E C 0.194 176.841 176.600 0.079 0.000 0.927 355 E CA -0.804 55.653 56.400 0.095 0.000 0.799 355 E CB 1.938 31.665 29.700 0.045 0.000 1.172 355 E HN 0.883 nan 8.360 nan 0.000 0.404 356 G N 2.668 111.508 108.800 0.068 0.000 2.248 356 G HA2 -0.221 3.739 3.960 0.000 0.000 0.263 356 G HA3 -0.221 3.739 3.960 0.000 0.000 0.263 356 G C -0.272 174.679 174.900 0.085 0.000 1.082 356 G CA 0.365 45.502 45.100 0.061 0.000 0.863 356 G HN 0.648 nan 8.290 nan 0.000 0.495 364 V N -1.635 118.200 119.914 -0.131 0.000 2.992 364 V HA 0.034 4.154 4.120 0.000 0.000 0.250 364 V C 2.008 178.032 176.094 -0.117 0.000 1.090 364 V CA 1.484 63.740 62.300 -0.072 0.000 1.101 364 V CB -1.117 30.705 31.823 -0.001 0.000 0.743 364 V HN 0.491 nan 8.190 nan 0.000 0.468 365 L N -0.162 120.913 121.223 -0.246 0.000 2.201 365 L HA 0.035 4.375 4.340 0.000 0.000 0.212 365 L C 2.729 179.442 176.870 -0.262 0.000 1.105 365 L CA 1.420 56.069 54.840 -0.317 0.000 0.775 365 L CB -0.842 40.853 42.059 -0.606 0.000 0.913 365 L HN 0.170 nan 8.230 nan 0.000 0.440 366 R N 0.947 121.304 120.500 -0.237 0.000 2.139 366 R HA -0.206 4.134 4.340 0.000 0.000 0.243 366 R C 2.660 178.960 176.300 -0.001 0.000 1.145 366 R CA 1.815 57.923 56.100 0.014 0.000 0.976 366 R CB -0.237 30.097 30.300 0.056 0.000 0.866 366 R HN 0.424 nan 8.270 nan 0.000 0.449 367 R N 1.122 121.599 120.500 -0.039 0.000 2.316 367 R HA -0.017 4.323 4.340 0.000 0.000 0.202 367 R C 0.488 176.769 176.300 -0.033 0.000 1.029 367 R CA 1.133 57.216 56.100 -0.028 0.000 1.018 367 R CB -0.510 29.770 30.300 -0.032 0.000 0.888 367 R HN 0.232 nan 8.270 nan 0.000 0.471 374 G N 1.262 110.051 108.800 -0.018 0.000 2.848 374 G HA2 0.362 4.322 3.960 0.000 0.000 0.208 374 G HA3 0.362 4.322 3.960 0.000 0.000 0.208 374 G C 0.408 175.214 174.900 -0.158 0.000 1.152 374 G CA 0.714 45.762 45.100 -0.086 0.000 0.789 374 G HN 0.233 nan 8.290 nan 0.000 0.531 375 A N -0.578 122.203 122.820 -0.065 0.000 2.320 375 A HA 0.648 4.968 4.320 0.000 0.000 0.334 375 A C -0.588 177.001 177.584 0.009 0.000 1.147 375 A CA -1.020 50.969 52.037 -0.081 0.000 0.820 375 A CB 0.737 19.742 19.000 0.009 0.000 1.218 375 A HN 0.291 nan 8.150 nan 0.000 0.482 376 W N 0.837 122.189 121.300 0.087 0.000 2.377 376 W HA 0.242 4.902 4.660 0.000 0.000 0.341 376 W C 0.703 177.269 176.519 0.078 0.000 1.240 376 W CA 0.083 57.494 57.345 0.109 0.000 1.311 376 W CB 0.234 29.723 29.460 0.049 0.000 1.175 376 W HN 0.592 nan 8.180 nan 0.000 0.571 377 L N 4.289 125.724 121.223 0.352 0.000 2.559 377 L HA 0.272 4.612 4.340 0.000 0.000 0.282 377 L C 0.544 177.499 176.870 0.142 0.000 1.232 377 L CA 0.688 55.638 54.840 0.184 0.000 0.885 377 L CB 0.005 42.141 42.059 0.128 0.000 1.131 377 L HN 0.440 nan 8.230 nan 0.000 0.498 378 G N 2.995 111.846 108.800 0.085 0.000 2.814 378 G HA2 0.389 4.349 3.960 0.000 0.000 0.300 378 G HA3 0.389 4.349 3.960 0.000 0.000 0.300 378 G C 0.550 175.465 174.900 0.026 0.000 1.406 378 G CA 0.119 45.250 45.100 0.051 0.000 1.041 378 G HN 0.781 nan 8.290 nan 0.000 0.532 379 S N 2.220 117.926 115.700 0.010 0.000 2.368 379 S HA -0.222 4.248 4.470 0.000 0.000 0.226 379 S C 2.337 176.937 174.600 0.000 0.000 1.044 379 S CA 2.253 60.446 58.200 -0.012 0.000 1.062 379 S CB -0.096 63.094 63.200 -0.016 0.000 0.931 379 S HN 0.832 nan 8.310 nan 0.000 0.440 380 D N 1.739 122.144 120.400 0.008 0.000 2.133 380 D HA -0.149 4.492 4.640 0.000 0.000 0.195 380 D C 1.772 178.087 176.300 0.025 0.000 0.997 380 D CA 1.035 55.042 54.000 0.012 0.000 0.840 380 D CB -0.869 39.935 40.800 0.006 0.000 0.947 380 D HN 0.389 nan 8.370 nan 0.000 0.452 381 L N 0.092 121.334 121.223 0.030 0.000 2.056 381 L HA -0.085 4.255 4.340 0.000 0.000 0.207 381 L C 2.703 179.620 176.870 0.079 0.000 1.078 381 L CA 0.548 55.417 54.840 0.047 0.000 0.749 381 L CB -0.293 41.794 42.059 0.047 0.000 0.901 381 L HN -0.012 nan 8.230 nan 0.000 0.433 382 V N -0.025 119.935 119.914 0.076 0.000 2.343 382 V HA -0.283 3.837 4.120 0.000 0.000 0.247 382 V C 2.092 178.257 176.094 0.118 0.000 1.051 382 V CA 1.894 64.263 62.300 0.116 0.000 1.036 382 V CB -0.486 31.340 31.823 0.004 0.000 0.654 382 V HN 0.420 nan 8.190 nan 0.000 0.451 383 D N -0.674 119.756 120.400 0.051 0.000 2.117 383 D HA -0.164 4.476 4.640 0.000 0.000 0.197 383 D C 2.331 178.677 176.300 0.077 0.000 0.987 383 D CA 0.947 54.976 54.000 0.047 0.000 0.829 383 D CB -0.301 40.510 40.800 0.018 0.000 0.961 383 D HN 0.302 nan 8.370 nan 0.000 0.460 384 Q N 0.170 120.012 119.800 0.070 0.000 2.096 384 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 384 Q C 2.307 178.358 176.000 0.084 0.000 0.982 384 Q CA 1.518 57.359 55.803 0.063 0.000 0.850 384 Q CB -0.830 27.935 28.738 0.045 0.000 0.901 384 Q HN 0.392 nan 8.270 nan 0.000 0.422 385 G N 1.018 109.895 108.800 0.128 0.000 2.418 385 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 385 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 385 G C 1.514 176.516 174.900 0.168 0.000 1.158 385 G CA 1.105 46.274 45.100 0.115 0.000 0.771 385 G HN 0.358 nan 8.290 nan 0.000 0.545 386 K N 0.617 121.192 120.400 0.291 0.000 2.026 386 K HA -0.040 4.280 4.320 0.000 0.000 0.208 386 K C 2.478 179.161 176.600 0.139 0.000 1.048 386 K CA 1.733 58.174 56.287 0.257 0.000 0.929 386 K CB -0.263 32.345 32.500 0.181 0.000 0.713 386 K HN 0.318 nan 8.250 nan 0.000 0.439 387 E N 1.375 121.633 120.200 0.097 0.000 2.515 387 E HA -0.111 4.239 4.350 0.000 0.000 0.201 387 E C 1.539 178.169 176.600 0.049 0.000 1.071 387 E CA 0.793 57.232 56.400 0.064 0.000 0.880 387 E CB -0.395 29.333 29.700 0.046 0.000 0.828 387 E HN 0.453 nan 8.360 nan 0.000 0.540 388 R N -1.236 119.296 120.500 0.053 0.000 2.287 388 R HA 0.345 4.685 4.340 0.000 0.000 0.197 388 R C 2.232 178.541 176.300 0.016 0.000 0.900 388 R CA 0.187 56.298 56.100 0.018 0.000 1.052 388 R CB 0.237 30.539 30.300 0.004 0.000 1.117 388 R HN 0.326 nan 8.270 nan 0.000 0.568 389 L N 1.064 122.331 121.223 0.072 0.000 2.313 389 L HA -0.036 4.304 4.340 0.000 0.000 0.214 389 L C 1.461 178.475 176.870 0.240 0.000 1.119 389 L CA 0.837 55.772 54.840 0.158 0.000 0.809 389 L CB -0.219 41.944 42.059 0.174 0.000 0.933 389 L HN 0.175 nan 8.230 nan 0.000 0.449 390 N N 0.498 119.294 118.700 0.161 0.000 2.336 390 N HA -0.054 4.686 4.740 0.000 0.000 0.177 390 N C 1.920 177.460 175.510 0.050 0.000 1.018 390 N CA 0.931 54.067 53.050 0.143 0.000 0.878 390 N CB -0.089 38.472 38.487 0.123 0.000 0.997 390 N HN 0.169 nan 8.380 nan 0.000 0.433 391 R N 1.085 121.597 120.500 0.020 0.000 2.362 391 R HA 0.058 4.398 4.340 0.000 0.000 0.204 391 R C 1.272 177.531 176.300 -0.067 0.000 1.088 391 R CA 0.863 56.954 56.100 -0.015 0.000 1.121 391 R CB -1.461 28.833 30.300 -0.010 0.000 0.954 391 R HN 0.338 nan 8.270 nan 0.000 0.478 392 L N -5.639 115.512 121.223 -0.121 0.000 3.086 392 L HA 0.584 4.924 4.340 0.000 0.000 0.274 392 L C 1.060 177.763 176.870 -0.277 0.000 1.184 392 L CA 0.045 54.731 54.840 -0.257 0.000 1.002 392 L CB -0.559 41.230 42.059 -0.451 0.000 1.383 392 L HN 0.235 nan 8.230 nan 0.000 0.582 393 G N 0.511 109.227 108.800 -0.140 0.000 2.333 393 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 393 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 393 G C 0.215 175.140 174.900 0.042 0.000 1.059 393 G CA 0.757 45.832 45.100 -0.041 0.000 1.050 393 G HN 0.256 nan 8.290 nan 0.000 0.508 394 F N -1.007 118.634 119.950 -0.516 0.000 2.653 394 F HA 0.420 4.947 4.527 0.000 0.000 0.288 394 F C 1.106 176.392 175.800 -0.857 0.000 1.121 394 F CA -0.820 56.631 58.000 -0.916 0.000 1.384 394 F CB 0.056 38.037 39.000 -1.699 0.000 1.115 394 F HN 0.222 nan 8.300 nan 0.000 0.599 395 F N -0.830 119.245 119.950 0.207 0.000 2.540 395 F HA 0.563 5.090 4.527 0.000 0.000 0.317 395 F C 1.170 177.023 175.800 0.087 0.000 1.104 395 F CA -0.656 57.422 58.000 0.130 0.000 0.913 395 F CB 0.631 39.710 39.000 0.131 0.000 1.170 395 F HN -0.198 nan 8.300 nan 0.000 0.450 396 E N 0.212 120.550 120.200 0.230 0.000 2.358 396 E HA 0.122 4.472 4.350 0.000 0.000 0.195 396 E C 0.545 177.232 176.600 0.145 0.000 1.010 396 E CA 1.322 57.809 56.400 0.145 0.000 0.856 396 E CB 0.059 29.819 29.700 0.101 0.000 0.795 396 E HN 0.519 nan 8.360 nan 0.000 0.504 397 T N -1.333 113.333 114.554 0.187 0.000 3.041 397 T HA 0.495 4.845 4.350 0.000 0.000 0.321 397 T C -1.999 172.761 174.700 0.099 0.000 1.184 397 T CA 0.041 62.215 62.100 0.123 0.000 1.050 397 T CB 1.658 70.574 68.868 0.079 0.000 1.159 397 T HN 0.516 nan 8.240 nan 0.000 0.469 398 V N 4.961 124.911 119.914 0.060 0.000 2.624 398 V HA 0.588 4.708 4.120 0.000 0.000 0.294 398 V C -1.852 174.247 176.094 0.010 0.000 1.077 398 V CA -0.552 61.755 62.300 0.012 0.000 0.905 398 V CB 1.776 33.620 31.823 0.036 0.000 1.025 398 V HN 0.964 nan 8.190 nan 0.000 0.440 399 D N 3.266 123.650 120.400 -0.028 0.000 2.423 399 D HA 0.762 5.402 4.640 0.000 0.000 0.235 399 D C -0.280 175.923 176.300 -0.162 0.000 1.011 399 D CA -0.084 53.876 54.000 -0.068 0.000 0.963 399 D CB 2.381 43.149 40.800 -0.054 0.000 1.349 399 D HN 0.753 nan 8.370 nan 0.000 0.508 400 T N -2.300 112.118 114.554 -0.227 0.000 2.863 400 T HA 0.606 4.956 4.350 0.000 0.000 0.285 400 T C -1.050 173.495 174.700 -0.258 0.000 1.009 400 T CA -0.872 60.992 62.100 -0.393 0.000 0.989 400 T CB 2.120 70.651 68.868 -0.562 0.000 1.004 400 T HN 0.091 nan 8.240 nan 0.000 0.455 401 D N 1.159 121.405 120.400 -0.257 0.000 2.629 401 D HA 0.417 5.057 4.640 0.000 0.000 0.250 401 D C -0.911 175.290 176.300 -0.165 0.000 1.126 401 D CA -0.254 53.648 54.000 -0.163 0.000 0.852 401 D CB 2.026 42.755 40.800 -0.118 0.000 1.335 401 D HN 0.560 nan 8.370 nan 0.000 0.518 402 T N 4.043 118.518 114.554 -0.131 0.000 2.781 402 T HA 0.320 4.670 4.350 0.000 0.000 0.305 402 T C -0.246 174.420 174.700 -0.056 0.000 1.001 402 T CA -0.506 61.518 62.100 -0.127 0.000 0.950 402 T CB 0.609 69.364 68.868 -0.187 0.000 0.955 402 T HN 0.239 nan 8.240 nan 0.000 0.471 403 Q N 2.533 122.298 119.800 -0.057 0.000 2.307 403 Q HA 0.466 4.806 4.340 0.000 0.000 0.262 403 Q C 0.048 176.036 176.000 -0.020 0.000 0.961 403 Q CA -0.873 54.913 55.803 -0.030 0.000 0.882 403 Q CB 2.061 30.776 28.738 -0.039 0.000 1.264 403 Q HN 0.438 nan 8.270 nan 0.000 0.446 404 R N 0.807 121.302 120.500 -0.008 0.000 2.784 404 R HA 0.217 4.557 4.340 0.000 0.000 0.266 404 R C -0.847 175.460 176.300 0.011 0.000 1.044 404 R CA 0.118 56.226 56.100 0.013 0.000 1.151 404 R CB 0.613 30.908 30.300 -0.009 0.000 1.037 404 R HN 0.386 nan 8.270 nan 0.000 0.478 405 V N 5.412 125.346 119.914 0.032 0.000 2.357 405 V HA 0.277 4.397 4.120 0.000 0.000 0.281 405 V C -2.216 173.890 176.094 0.019 0.000 1.015 405 V CA -1.961 60.348 62.300 0.014 0.000 0.827 405 V CB 1.416 33.242 31.823 0.004 0.000 1.018 405 V HN 0.794 nan 8.190 nan 0.000 0.432 406 P HA 0.255 nan 4.420 nan 0.000 0.264 406 P C 1.103 178.410 177.300 0.012 0.000 1.193 406 P CA 1.406 64.512 63.100 0.010 0.000 0.763 406 P CB 0.748 32.449 31.700 0.003 0.000 0.810 407 G N 2.125 110.934 108.800 0.014 0.000 2.258 407 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 407 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 407 G C 0.054 174.964 174.900 0.016 0.000 1.006 407 G CA 0.230 45.338 45.100 0.013 0.000 0.620 407 G HN 0.783 nan 8.290 nan 0.000 0.511 408 S N 0.582 116.292 115.700 0.016 0.000 2.542 408 S HA 0.650 5.120 4.470 0.000 0.000 0.245 408 S C -1.258 173.345 174.600 0.004 0.000 1.325 408 S CA -0.607 57.601 58.200 0.013 0.000 1.176 408 S CB 2.635 65.844 63.200 0.015 0.000 1.045 408 S HN 0.142 nan 8.310 nan 0.000 0.481 409 P HA -0.061 nan 4.420 nan 0.000 0.223 409 P C -0.112 177.153 177.300 -0.059 0.000 1.144 409 P CA 1.217 64.321 63.100 0.007 0.000 0.783 409 P CB 0.019 31.717 31.700 -0.003 0.000 0.771 410 D N -1.439 118.878 120.400 -0.137 0.000 2.501 410 D HA 0.139 4.779 4.640 0.000 0.000 0.224 410 D C 0.577 176.612 176.300 -0.442 0.000 1.202 410 D CA 0.062 53.859 54.000 -0.339 0.000 0.829 410 D CB 0.437 41.145 40.800 -0.154 0.000 1.023 410 D HN 0.244 nan 8.370 nan 0.000 0.499 411 Q N 0.086 119.746 119.800 -0.234 0.000 2.241 411 Q HA 0.679 5.019 4.340 0.000 0.000 0.262 411 Q C -1.284 174.733 176.000 0.029 0.000 1.014 411 Q CA -0.788 54.817 55.803 -0.330 0.000 0.885 411 Q CB 2.864 31.457 28.738 -0.241 0.000 1.311 411 Q HN -0.136 nan 8.270 nan 0.000 0.461 412 V N 1.942 121.834 119.914 -0.037 0.000 2.823 412 V HA 0.215 4.335 4.120 0.000 0.000 0.296 412 V C -1.791 174.285 176.094 -0.031 0.000 1.250 412 V CA -0.770 61.524 62.300 -0.010 0.000 0.939 412 V CB 2.346 34.148 31.823 -0.036 0.000 1.062 412 V HN 0.796 nan 8.190 nan 0.000 0.433 413 D N 3.228 123.606 120.400 -0.036 0.000 2.210 413 D HA 0.569 5.209 4.640 0.000 0.000 0.249 413 D C -0.491 175.769 176.300 -0.068 0.000 1.062 413 D CA 0.024 53.999 54.000 -0.041 0.000 0.891 413 D CB 2.283 43.060 40.800 -0.038 0.000 1.186 413 D HN 0.274 nan 8.370 nan 0.000 0.432 414 V N 2.323 122.192 119.914 -0.074 0.000 2.357 414 V HA 0.307 4.427 4.120 0.000 0.000 0.284 414 V C 0.043 176.047 176.094 -0.149 0.000 1.018 414 V CA -0.799 61.428 62.300 -0.122 0.000 0.841 414 V CB 1.666 33.441 31.823 -0.080 0.000 0.991 414 V HN 0.242 nan 8.190 nan 0.000 0.437 415 V N 5.193 124.985 119.914 -0.204 0.000 2.435 415 V HA 0.439 4.559 4.120 0.000 0.000 0.290 415 V C -0.879 175.047 176.094 -0.280 0.000 1.030 415 V CA -0.799 61.391 62.300 -0.184 0.000 0.881 415 V CB 1.361 33.111 31.823 -0.120 0.000 0.983 415 V HN 0.712 nan 8.190 nan 0.000 0.445 416 Y N 3.412 123.552 120.300 -0.267 0.000 2.367 416 Y HA 0.457 5.007 4.550 0.000 0.000 0.342 416 Y C 0.583 176.440 175.900 -0.071 0.000 0.979 416 Y CA -0.569 57.439 58.100 -0.153 0.000 1.161 416 Y CB 1.224 39.617 38.460 -0.112 0.000 1.155 416 Y HN 0.501 nan 8.280 nan 0.000 0.503 417 K N 4.278 124.681 120.400 0.004 0.000 2.316 417 K HA 0.554 4.874 4.320 0.000 0.000 0.267 417 K C -0.683 175.888 176.600 -0.049 0.000 1.025 417 K CA -0.661 55.618 56.287 -0.012 0.000 0.896 417 K CB 1.261 33.742 32.500 -0.031 0.000 1.124 417 K HN 0.478 nan 8.250 nan 0.000 0.451 418 V N -1.457 118.394 119.914 -0.105 0.000 3.204 418 V HA 0.941 5.061 4.120 0.000 0.000 0.316 418 V C -0.669 175.411 176.094 -0.024 0.000 1.160 418 V CA -1.023 61.146 62.300 -0.218 0.000 1.044 418 V CB 1.457 32.745 31.823 -0.892 0.000 1.136 418 V HN 0.623 nan 8.190 nan 0.000 0.455 419 K N -0.227 120.244 120.400 0.118 0.000 2.652 419 K HA 0.795 5.115 4.320 0.000 0.000 0.249 419 K C -0.131 176.669 176.600 0.333 0.000 0.986 419 K CA 0.012 56.411 56.287 0.187 0.000 0.867 419 K CB 0.590 33.160 32.500 0.117 0.000 1.201 419 K HN 1.863 nan 8.250 nan 0.000 0.450 420 E N 0.000 120.405 120.200 0.342 0.000 2.725 420 E HA 0.000 4.350 4.350 0.000 0.000 0.291 420 E CA 0.000 56.543 56.400 0.239 0.000 0.976 420 E CB 0.000 29.760 29.700 0.100 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440