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 1a6v_1_J DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.869 176.000 -0.219 0.000 1.003 301 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 301 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 302 V N 1.825 121.449 119.914 -0.483 0.000 2.715 302 V HA 0.334 4.420 4.120 -0.055 0.000 0.299 302 V C -0.322 175.591 176.094 -0.302 0.000 1.054 302 V CA 0.253 62.295 62.300 -0.430 0.000 1.077 302 V CB 0.993 32.389 31.823 -0.710 0.000 0.972 302 V HN 0.518 nan 8.190 nan 0.000 0.484 303 Q N 3.183 122.943 119.800 -0.067 0.000 2.323 303 Q HA 0.637 4.944 4.340 -0.055 0.000 0.271 303 Q C -1.319 174.734 176.000 0.088 0.000 1.048 303 Q CA -0.706 55.104 55.803 0.012 0.000 0.792 303 Q CB 1.863 30.610 28.738 0.014 0.000 1.280 303 Q HN 0.772 nan 8.270 nan 0.000 0.441 304 L N 2.513 123.798 121.223 0.104 0.000 2.732 304 L HA 0.386 4.693 4.340 -0.055 0.000 0.246 304 L C -0.121 176.803 176.870 0.091 0.000 1.407 304 L CA -0.720 54.189 54.840 0.116 0.000 0.861 304 L CB 0.779 42.905 42.059 0.112 0.000 1.161 304 L HN 0.391 nan 8.230 nan 0.000 0.510 305 Q N 2.070 121.913 119.800 0.073 0.000 2.330 305 Q HA 0.225 4.531 4.340 -0.055 0.000 0.279 305 Q C -0.578 175.454 176.000 0.054 0.000 1.024 305 Q CA 0.854 56.692 55.803 0.058 0.000 0.900 305 Q CB 1.510 30.271 28.738 0.039 0.000 1.221 305 Q HN 0.538 nan 8.270 nan 0.000 0.396 306 Q N 2.367 122.201 119.800 0.057 0.000 2.389 306 Q HA 0.453 4.759 4.340 -0.055 0.000 0.277 306 Q C -2.350 173.676 176.000 0.043 0.000 1.082 306 Q CA -1.893 53.947 55.803 0.061 0.000 0.810 306 Q CB 2.534 31.325 28.738 0.088 0.000 1.374 306 Q HN 0.426 nan 8.270 nan 0.000 0.422 307 P HA -0.004 nan 4.420 nan 0.000 0.272 307 P C 0.181 177.497 177.300 0.026 0.000 1.230 307 P CA 0.107 63.221 63.100 0.024 0.000 0.788 307 P CB 0.805 32.515 31.700 0.017 0.000 0.949 308 G N 1.056 109.868 108.800 0.020 0.000 2.402 308 G HA2 0.181 4.108 3.960 -0.055 0.000 0.216 308 G HA3 0.181 4.108 3.960 -0.055 0.000 0.216 308 G C 0.424 175.332 174.900 0.014 0.000 1.162 308 G CA 1.022 46.131 45.100 0.015 0.000 0.777 308 G HN 0.914 nan 8.290 nan 0.000 0.539 309 A N -1.787 121.043 122.820 0.018 0.000 2.586 309 A HA 0.693 4.980 4.320 -0.055 0.000 0.290 309 A C -1.820 175.776 177.584 0.020 0.000 1.086 309 A CA -0.573 51.477 52.037 0.022 0.000 0.665 309 A CB 1.442 20.453 19.000 0.019 0.000 1.279 309 A HN -0.021 nan 8.150 nan 0.000 0.423 310 E N 0.202 120.416 120.200 0.024 0.000 2.256 310 E HA 0.531 4.848 4.350 -0.055 0.000 0.268 310 E C -1.957 174.655 176.600 0.020 0.000 0.877 310 E CA -0.313 56.097 56.400 0.016 0.000 0.757 310 E CB 1.969 31.671 29.700 0.004 0.000 1.183 310 E HN 0.598 nan 8.360 nan 0.000 0.418 311 L N 3.692 124.924 121.223 0.015 0.000 2.377 311 L HA 0.646 4.953 4.340 -0.055 0.000 0.270 311 L C -1.299 175.578 176.870 0.012 0.000 0.991 311 L CA -0.616 54.234 54.840 0.016 0.000 0.851 311 L CB 1.243 43.311 42.059 0.014 0.000 1.218 311 L HN 0.312 nan 8.230 nan 0.000 0.420 312 V N 2.805 122.726 119.914 0.013 0.000 3.106 312 V HA 0.379 4.466 4.120 -0.055 0.000 0.280 312 V C -0.155 175.945 176.094 0.010 0.000 1.525 312 V CA -0.315 61.990 62.300 0.008 0.000 0.999 312 V CB 1.991 33.816 31.823 0.003 0.000 1.186 312 V HN 0.761 nan 8.190 nan 0.000 0.448 313 K N 4.681 125.086 120.400 0.009 0.000 2.591 313 K HA 0.297 4.583 4.320 -0.055 0.000 0.280 313 K C -2.530 174.076 176.600 0.009 0.000 0.964 313 K CA 0.154 56.447 56.287 0.009 0.000 1.014 313 K CB -0.919 31.585 32.500 0.006 0.000 0.877 313 K HN 0.667 nan 8.250 nan 0.000 0.502 314 P HA 0.198 nan 4.420 nan 0.000 0.264 314 P C 0.496 177.800 177.300 0.006 0.000 1.183 314 P CA 1.611 64.718 63.100 0.012 0.000 0.763 314 P CB 0.590 32.298 31.700 0.013 0.000 0.807 315 G N 2.623 111.427 108.800 0.006 0.000 2.460 315 G HA2 0.082 4.009 3.960 -0.055 0.000 0.259 315 G HA3 0.082 4.009 3.960 -0.055 0.000 0.259 315 G C 0.271 175.168 174.900 -0.004 0.000 0.959 315 G CA -0.054 45.047 45.100 0.001 0.000 1.330 315 G HN 0.797 nan 8.290 nan 0.000 0.451 316 A N 1.506 124.321 122.820 -0.007 0.000 2.716 316 A HA 0.791 5.078 4.320 -0.055 0.000 0.197 316 A C 0.755 178.327 177.584 -0.019 0.000 1.118 316 A CA 1.214 53.244 52.037 -0.012 0.000 1.293 316 A CB -0.323 18.673 19.000 -0.007 0.000 1.198 316 A HN 2.487 nan 8.150 nan 0.000 0.506 317 S N -0.221 115.463 115.700 -0.026 0.000 4.218 317 S HA -0.043 4.394 4.470 -0.055 0.000 0.818 317 S C 0.170 174.741 174.600 -0.047 0.000 1.245 317 S CA 1.008 59.184 58.200 -0.040 0.000 0.988 317 S CB -0.342 62.834 63.200 -0.041 0.000 1.713 317 S HN 1.961 nan 8.310 nan 0.000 0.312 318 V N 2.897 122.768 119.914 -0.072 0.000 2.588 318 V HA 0.700 4.787 4.120 -0.055 0.000 0.304 318 V C -0.268 175.767 176.094 -0.099 0.000 1.042 318 V CA -0.990 61.261 62.300 -0.082 0.000 0.877 318 V CB 1.810 33.569 31.823 -0.107 0.000 0.996 318 V HN 0.828 nan 8.190 nan 0.000 0.425 319 K N 4.285 124.650 120.400 -0.059 0.000 2.264 319 K HA 0.545 4.832 4.320 -0.055 0.000 0.277 319 K C -1.009 175.567 176.600 -0.040 0.000 1.067 319 K CA -0.549 55.722 56.287 -0.025 0.000 0.900 319 K CB 1.007 33.530 32.500 0.038 0.000 1.124 319 K HN 0.698 nan 8.250 nan 0.000 0.469 320 L N 2.938 124.084 121.223 -0.128 0.000 2.325 320 L HA 0.388 4.695 4.340 -0.055 0.000 0.279 320 L C -0.047 176.711 176.870 -0.186 0.000 1.054 320 L CA -0.069 54.671 54.840 -0.166 0.000 0.804 320 L CB 1.677 43.568 42.059 -0.279 0.000 1.200 320 L HN 0.769 nan 8.230 nan 0.000 0.436 321 S N 2.440 118.060 115.700 -0.134 0.000 2.549 321 S HA 0.495 4.931 4.470 -0.055 0.000 0.280 321 S C -0.971 173.622 174.600 -0.010 0.000 1.109 321 S CA -0.753 57.264 58.200 -0.305 0.000 0.905 321 S CB 1.904 64.811 63.200 -0.489 0.000 1.081 321 S HN 0.720 nan 8.310 nan 0.000 0.477 322 c N 3.504 122.109 118.600 0.009 0.000 2.522 322 c HA 0.643 5.180 4.570 -0.055 0.000 0.344 322 c C -1.048 173.068 174.090 0.042 0.000 1.104 322 c CA -0.535 55.879 56.329 0.141 0.000 1.317 322 c CB -0.326 42.378 42.510 0.323 0.000 1.896 322 c HN 1.031 nan 8.230 nan 0.000 0.443 323 K N 4.636 125.038 120.400 0.004 0.000 2.263 323 K HA 0.606 4.893 4.320 -0.055 0.000 0.282 323 K C 0.057 176.676 176.600 0.032 0.000 1.089 323 K CA 0.212 56.487 56.287 -0.020 0.000 0.907 323 K CB 1.195 33.676 32.500 -0.032 0.000 1.148 323 K HN 0.771 nan 8.250 nan 0.000 0.470 324 A N 2.256 125.096 122.820 0.034 0.000 2.274 324 A HA 0.581 4.868 4.320 -0.055 0.000 0.309 324 A C -0.308 177.254 177.584 -0.037 0.000 1.226 324 A CA -0.395 51.714 52.037 0.120 0.000 0.853 324 A CB 1.061 20.281 19.000 0.366 0.000 1.146 324 A HN 0.568 nan 8.150 nan 0.000 0.518 325 S N 1.125 116.848 115.700 0.039 0.000 2.671 325 S HA 0.661 5.097 4.470 -0.055 0.000 0.277 325 S C 0.651 175.281 174.600 0.048 0.000 1.165 325 S CA 0.681 58.867 58.200 -0.023 0.000 0.822 325 S CB 0.995 64.179 63.200 -0.028 0.000 1.150 325 S HN 2.598 nan 8.310 nan 0.000 0.479 326 G N 0.494 109.296 108.800 0.003 0.000 2.168 326 G HA2 -0.212 3.714 3.960 -0.055 0.000 0.263 326 G HA3 -0.212 3.714 3.960 -0.055 0.000 0.263 326 G C -0.226 174.707 174.900 0.056 0.000 0.977 326 G CA 1.429 46.532 45.100 0.005 0.000 0.659 326 G HN 1.845 nan 8.290 nan 0.000 0.533 327 Y N -1.764 118.490 120.300 -0.078 0.000 2.728 327 Y HA 0.683 5.197 4.550 -0.059 0.000 0.330 327 Y C 1.141 177.030 175.900 -0.018 0.000 1.234 327 Y CA 0.433 58.473 58.100 -0.100 0.000 1.070 327 Y CB 0.306 38.669 38.460 -0.162 0.000 1.300 327 Y HN 0.598 nan 8.280 nan 0.000 0.467 328 T N -0.801 113.690 114.554 -0.105 0.000 4.341 328 T HA -0.012 4.305 4.350 -0.055 0.000 0.204 328 T C 0.561 175.044 174.700 -0.361 0.000 1.078 328 T CA 2.491 64.534 62.100 -0.096 0.000 1.921 328 T CB -0.348 68.626 68.868 0.177 0.000 1.129 328 T HN 1.300 nan 8.240 nan 0.000 0.308 329 F N -0.703 118.997 119.950 -0.416 0.000 0.855 329 F HA 0.089 4.586 4.527 -0.050 0.000 0.247 329 F C -0.120 175.798 175.800 0.197 0.000 0.809 329 F CA 0.257 58.120 58.000 -0.227 0.000 2.813 329 F CB -0.720 38.152 39.000 -0.214 0.000 3.769 329 F HN 0.503 nan 8.300 nan 0.000 0.196 330 T N 1.867 116.608 114.554 0.311 0.000 2.747 330 T HA 0.542 4.858 4.350 -0.055 0.000 0.301 330 T C 0.065 175.056 174.700 0.486 0.000 0.952 330 T CA 0.894 63.182 62.100 0.313 0.000 0.983 330 T CB 0.926 69.935 68.868 0.235 0.000 0.930 330 T HN 0.862 nan 8.240 nan 0.000 0.494 331 S N 3.730 119.695 115.700 0.442 0.000 4.014 331 S HA -0.135 4.302 4.470 -0.055 0.000 0.640 331 S C -1.153 173.798 174.600 0.585 0.000 1.561 331 S CA -0.230 58.267 58.200 0.494 0.000 1.726 331 S CB -1.562 61.773 63.200 0.224 0.000 0.326 331 S HN 1.212 nan 8.310 nan 0.000 1.792 332 Y N -2.365 118.185 120.300 0.417 0.000 2.680 332 Y HA -0.043 4.473 4.550 -0.056 0.000 0.041 332 Y C -0.094 176.042 175.900 0.393 0.000 1.876 332 Y CA 1.214 59.493 58.100 0.300 0.000 1.286 332 Y CB -1.611 36.989 38.460 0.233 0.000 1.942 332 Y HN 0.681 nan 8.280 nan 0.000 0.280 333 W N 5.425 126.800 121.300 0.126 0.000 2.388 333 W HA 0.505 5.150 4.660 -0.025 0.000 0.308 333 W C 0.334 176.871 176.519 0.029 0.000 1.263 333 W CA -1.300 56.029 57.345 -0.025 0.000 1.286 333 W CB 0.582 29.924 29.460 -0.196 0.000 1.294 333 W HN 0.429 nan 8.180 nan 0.000 0.493 334 M N 4.547 124.231 119.600 0.139 0.000 2.185 334 M HA 0.212 4.658 4.480 -0.055 0.000 0.357 334 M C -0.389 175.913 176.300 0.002 0.000 1.260 334 M CA 0.443 55.788 55.300 0.074 0.000 1.124 334 M CB 0.168 32.833 32.600 0.108 0.000 1.600 334 M HN 0.297 nan 8.290 nan 0.000 0.467 335 H N 2.576 121.610 119.070 -0.060 0.000 2.797 335 H HA 0.391 4.916 4.556 -0.051 0.000 0.372 335 H C -1.649 173.481 175.328 -0.330 0.000 1.168 335 H CA -0.267 55.791 56.048 0.016 0.000 1.163 335 H CB 1.333 31.244 29.762 0.249 0.000 1.778 335 H HN 0.757 nan 8.280 nan 0.000 0.551 336 W N 1.755 123.085 121.300 0.049 0.000 2.475 336 W HA 0.481 5.106 4.660 -0.057 0.000 0.320 336 W C -0.728 175.774 176.519 -0.028 0.000 1.022 336 W CA -0.389 56.938 57.345 -0.031 0.000 1.240 336 W CB 1.468 30.865 29.460 -0.105 0.000 1.328 336 W HN 0.090 nan 8.180 nan 0.000 0.439 337 V N 3.623 123.683 119.914 0.243 0.000 2.769 337 V HA 0.457 4.544 4.120 -0.055 0.000 0.312 337 V C -0.388 175.891 176.094 0.308 0.000 1.061 337 V CA -1.477 60.985 62.300 0.270 0.000 0.931 337 V CB 2.113 34.125 31.823 0.314 0.000 1.010 337 V HN 0.367 nan 8.190 nan 0.000 0.433 338 K N 3.192 123.665 120.400 0.123 0.000 2.138 338 K HA 0.621 4.908 4.320 -0.055 0.000 0.263 338 K C -0.853 175.748 176.600 0.002 0.000 0.965 338 K CA -0.522 55.678 56.287 -0.146 0.000 0.868 338 K CB 1.321 33.740 32.500 -0.136 0.000 1.083 338 K HN 0.746 nan 8.250 nan 0.000 0.443 339 Q N 4.333 124.098 119.800 -0.059 0.000 2.295 339 Q HA 0.243 4.550 4.340 -0.055 0.000 0.259 339 Q C -1.439 174.548 176.000 -0.022 0.000 0.966 339 Q CA -0.668 55.156 55.803 0.036 0.000 0.763 339 Q CB 1.350 30.193 28.738 0.176 0.000 1.283 339 Q HN 0.567 nan 8.270 nan 0.000 0.445 340 R N 3.834 124.333 120.500 -0.003 0.000 2.404 340 R HA 0.426 4.733 4.340 -0.055 0.000 0.291 340 R C -2.398 173.910 176.300 0.014 0.000 1.025 340 R CA -1.802 54.300 56.100 0.004 0.000 0.991 340 R CB 1.045 31.358 30.300 0.021 0.000 1.053 340 R HN 0.445 nan 8.270 nan 0.000 0.479 341 P HA -0.089 nan 4.420 nan 0.000 0.264 341 P C 0.574 177.881 177.300 0.012 0.000 1.183 341 P CA 1.093 64.201 63.100 0.013 0.000 0.763 341 P CB 0.594 32.302 31.700 0.013 0.000 0.807 342 G N 1.265 110.070 108.800 0.008 0.000 2.322 342 G HA2 -0.320 3.606 3.960 -0.055 0.000 0.264 342 G HA3 -0.320 3.606 3.960 -0.055 0.000 0.264 342 G C 0.559 175.462 174.900 0.005 0.000 0.992 342 G CA 0.802 45.905 45.100 0.005 0.000 0.624 342 G HN 0.733 nan 8.290 nan 0.000 0.543 343 R N 1.029 121.534 120.500 0.010 0.000 2.606 343 R HA 0.756 5.063 4.340 -0.055 0.000 0.249 343 R C 1.034 177.340 176.300 0.010 0.000 1.127 343 R CA 0.431 56.539 56.100 0.014 0.000 1.133 343 R CB 0.612 30.927 30.300 0.023 0.000 1.243 343 R HN 0.527 nan 8.270 nan 0.000 0.558 344 G N 0.089 108.896 108.800 0.012 0.000 3.234 344 G HA2 0.384 4.311 3.960 -0.055 0.000 0.159 344 G HA3 0.384 4.311 3.960 -0.055 0.000 0.159 344 G C -0.767 174.151 174.900 0.029 0.000 1.175 344 G CA -0.890 44.211 45.100 0.001 0.000 0.900 344 G HN 0.431 nan 8.290 nan 0.000 0.621 345 L N 0.125 121.365 121.223 0.028 0.000 2.436 345 L HA 0.563 4.870 4.340 -0.055 0.000 0.265 345 L C 0.027 176.971 176.870 0.123 0.000 1.168 345 L CA 0.078 54.963 54.840 0.075 0.000 0.815 345 L CB 0.730 42.818 42.059 0.048 0.000 1.109 345 L HN 0.464 nan 8.230 nan 0.000 0.462 346 E N 0.112 120.419 120.200 0.178 0.000 2.372 346 E HA 0.243 4.560 4.350 -0.055 0.000 0.279 346 E C -1.925 174.859 176.600 0.306 0.000 0.946 346 E CA -0.735 55.825 56.400 0.266 0.000 0.769 346 E CB 2.334 32.231 29.700 0.328 0.000 1.230 346 E HN 0.426 nan 8.360 nan 0.000 0.442 347 W N 4.131 125.522 121.300 0.151 0.000 2.390 347 W HA 0.396 5.012 4.660 -0.073 0.000 0.312 347 W C -0.211 176.319 176.519 0.019 0.000 1.123 347 W CA -0.255 57.153 57.345 0.105 0.000 1.202 347 W CB 0.581 30.118 29.460 0.128 0.000 1.251 347 W HN 0.621 nan 8.180 nan 0.000 0.511 348 I N 4.149 124.389 120.570 -0.550 0.000 2.810 348 I HA 0.423 4.560 4.170 -0.055 0.000 0.262 348 I C 1.429 177.009 176.117 -0.895 0.000 1.131 348 I CA 0.998 61.741 61.300 -0.929 0.000 1.453 348 I CB -0.499 37.029 38.000 -0.786 0.000 1.161 348 I HN 0.591 nan 8.210 nan 0.000 0.444 349 G N 0.770 108.620 108.800 -1.583 0.000 2.452 349 G HA2 0.490 4.416 3.960 -0.055 0.000 0.224 349 G HA3 0.490 4.416 3.960 -0.055 0.000 0.224 349 G C -1.545 172.742 174.900 -1.021 0.000 1.208 349 G CA -0.575 43.391 45.100 -1.890 0.000 0.946 349 G HN 0.279 nan 8.290 nan 0.000 0.481 350 R N -1.294 118.913 120.500 -0.489 0.000 2.634 350 R HA 0.749 5.056 4.340 -0.055 0.000 0.263 350 R C -1.520 174.523 176.300 -0.429 0.000 1.060 350 R CA -0.757 55.149 56.100 -0.323 0.000 0.898 350 R CB 1.160 31.246 30.300 -0.357 0.000 1.253 350 R HN 1.068 nan 8.270 nan 0.000 0.461 351 I N 1.378 121.710 120.570 -0.396 0.000 2.577 351 I HA 0.451 4.588 4.170 -0.055 0.000 0.305 351 I C -0.930 174.848 176.117 -0.565 0.000 0.986 351 I CA -0.532 60.544 61.300 -0.373 0.000 1.189 351 I CB 1.613 39.527 38.000 -0.143 0.000 1.355 351 I HN 0.786 nan 8.210 nan 0.000 0.476 352 D N 7.744 127.867 120.400 -0.462 0.000 2.344 352 D HA 0.359 4.966 4.640 -0.055 0.000 0.239 352 D C -2.331 173.808 176.300 -0.267 0.000 1.064 352 D CA -1.989 51.739 54.000 -0.453 0.000 0.829 352 D CB 2.566 43.163 40.800 -0.339 0.000 1.129 352 D HN 0.266 nan 8.370 nan 0.000 0.506 353 P HA 0.027 nan 4.420 nan 0.000 0.209 353 P C 0.268 177.531 177.300 -0.061 0.000 1.185 353 P CA 0.233 63.156 63.100 -0.296 0.000 0.902 353 P CB 0.525 31.830 31.700 -0.658 0.000 0.750 354 N N 1.095 119.799 118.700 0.007 0.000 3.050 354 N HA 0.160 4.867 4.740 -0.055 0.000 0.289 354 N C -0.846 174.708 175.510 0.073 0.000 1.209 354 N CA 0.382 53.480 53.050 0.079 0.000 1.154 354 N CB -0.516 38.045 38.487 0.124 0.000 1.444 354 N HN 0.045 nan 8.380 nan 0.000 0.529 355 S N -0.173 115.551 115.700 0.040 0.000 3.741 355 S HA -0.093 4.344 4.470 -0.055 0.000 0.746 355 S C 0.528 175.127 174.600 -0.002 0.000 0.477 355 S CA -0.145 58.071 58.200 0.027 0.000 1.449 355 S CB -1.181 62.049 63.200 0.049 0.000 0.863 355 S HN 0.884 nan 8.310 nan 0.000 1.075 356 G N 1.631 110.412 108.800 -0.032 0.000 2.741 356 G HA2 0.336 4.263 3.960 -0.055 0.000 0.344 356 G HA3 0.336 4.263 3.960 -0.055 0.000 0.344 356 G C 0.524 175.363 174.900 -0.101 0.000 0.107 356 G CA 0.368 45.430 45.100 -0.064 0.000 1.228 356 G HN 1.982 nan 8.290 nan 0.000 0.544 357 G N 0.867 109.558 108.800 -0.181 0.000 2.078 357 G HA2 0.582 4.509 3.960 -0.055 0.000 0.297 357 G HA3 0.582 4.509 3.960 -0.055 0.000 0.297 357 G C -0.730 173.951 174.900 -0.366 0.000 1.370 357 G CA 0.343 45.293 45.100 -0.249 0.000 1.222 357 G HN 0.892 nan 8.290 nan 0.000 0.586 358 T N 0.741 115.080 114.554 -0.357 0.000 2.829 358 T HA 0.742 5.059 4.350 -0.055 0.000 0.280 358 T C -0.548 173.754 174.700 -0.664 0.000 0.999 358 T CA -0.503 61.283 62.100 -0.523 0.000 0.983 358 T CB 1.568 70.128 68.868 -0.513 0.000 0.968 358 T HN 0.564 nan 8.240 nan 0.000 0.446 359 K N 2.907 122.916 120.400 -0.652 0.000 2.464 359 K HA 0.663 4.950 4.320 -0.055 0.000 0.253 359 K C -1.937 174.406 176.600 -0.429 0.000 0.933 359 K CA -0.694 55.364 56.287 -0.382 0.000 0.801 359 K CB 1.137 33.686 32.500 0.081 0.000 1.271 359 K HN 0.576 nan 8.250 nan 0.000 0.430 360 Y N 0.381 120.705 120.300 0.039 0.000 2.457 360 Y HA 0.451 4.986 4.550 -0.025 0.000 0.343 360 Y C -0.013 176.013 175.900 0.209 0.000 0.994 360 Y CA -1.609 56.446 58.100 -0.076 0.000 1.031 360 Y CB 0.794 39.235 38.460 -0.032 0.000 1.246 360 Y HN 0.448 nan 8.280 nan 0.000 0.449 361 N N 2.319 121.262 118.700 0.404 0.000 2.454 361 N HA -0.024 4.683 4.740 -0.055 0.000 0.254 361 N C 0.861 176.623 175.510 0.421 0.000 1.228 361 N CA 0.503 53.957 53.050 0.673 0.000 0.900 361 N CB 0.775 39.785 38.487 0.871 0.000 1.089 361 N HN 0.949 nan 8.380 nan 0.000 0.449 362 E N 2.809 123.196 120.200 0.311 0.000 2.113 362 E HA -0.317 4.000 4.350 -0.055 0.000 0.210 362 E C 1.406 178.034 176.600 0.047 0.000 1.040 362 E CA 1.966 58.457 56.400 0.152 0.000 0.847 362 E CB 0.010 29.776 29.700 0.109 0.000 0.755 362 E HN 0.624 nan 8.360 nan 0.000 0.459 363 K N -0.112 120.269 120.400 -0.032 0.000 2.059 363 K HA -0.187 4.100 4.320 -0.055 0.000 0.212 363 K C 2.016 178.362 176.600 -0.423 0.000 1.050 363 K CA 1.828 57.919 56.287 -0.327 0.000 0.927 363 K CB -0.320 31.769 32.500 -0.685 0.000 0.714 363 K HN 0.145 nan 8.250 nan 0.000 0.447 364 F N 1.252 121.240 119.950 0.062 0.000 2.619 364 F HA 0.065 4.555 4.527 -0.062 0.000 0.293 364 F C 2.135 177.913 175.800 -0.036 0.000 1.119 364 F CA 0.157 58.172 58.000 0.026 0.000 1.445 364 F CB -0.365 38.657 39.000 0.037 0.000 1.119 364 F HN -0.082 nan 8.300 nan 0.000 0.573 365 K N 1.712 122.154 120.400 0.070 0.000 2.127 365 K HA -0.356 3.931 4.320 -0.055 0.000 0.222 365 K C 1.410 177.805 176.600 -0.341 0.000 1.034 365 K CA 2.570 58.717 56.287 -0.234 0.000 0.955 365 K CB -1.020 31.369 32.500 -0.185 0.000 0.786 365 K HN 0.263 nan 8.250 nan 0.000 0.465 366 S N -1.809 113.794 115.700 -0.161 0.000 2.561 366 S HA 0.344 4.781 4.470 -0.055 0.000 0.245 366 S C 0.975 175.548 174.600 -0.045 0.000 1.001 366 S CA -0.345 57.782 58.200 -0.121 0.000 1.002 366 S CB 0.731 63.873 63.200 -0.097 0.000 0.805 366 S HN 0.334 nan 8.310 nan 0.000 0.458 367 K N 1.411 121.821 120.400 0.016 0.000 2.312 367 K HA 0.596 4.883 4.320 -0.055 0.000 0.206 367 K C 0.929 177.558 176.600 0.049 0.000 1.121 367 K CA 0.753 57.087 56.287 0.079 0.000 0.923 367 K CB 0.083 32.730 32.500 0.246 0.000 1.162 367 K HN 0.431 nan 8.250 nan 0.000 0.478 368 A N -0.232 122.627 122.820 0.064 0.000 2.336 368 A HA 0.717 5.004 4.320 -0.055 0.000 0.291 368 A C -0.914 176.676 177.584 0.010 0.000 1.266 368 A CA 0.109 52.145 52.037 -0.003 0.000 0.891 368 A CB 0.539 19.530 19.000 -0.016 0.000 1.366 368 A HN 0.215 nan 8.150 nan 0.000 0.507 369 T N -0.365 114.181 114.554 -0.013 0.000 3.880 369 T HA 0.253 4.570 4.350 -0.055 0.000 0.443 369 T C -0.375 174.250 174.700 -0.126 0.000 1.266 369 T CA -0.740 61.363 62.100 0.005 0.000 1.080 369 T CB -0.363 68.503 68.868 -0.002 0.000 1.355 369 T HN 0.522 nan 8.240 nan 0.000 0.440 370 L N 1.872 122.998 121.223 -0.162 0.000 2.928 370 L HA 0.837 5.144 4.340 -0.055 0.000 0.162 370 L C 0.524 177.306 176.870 -0.146 0.000 1.540 370 L CA -0.575 54.121 54.840 -0.240 0.000 1.836 370 L CB -0.080 41.804 42.059 -0.290 0.000 2.626 370 L HN 1.171 nan 8.230 nan 0.000 0.549 371 T N -1.898 112.594 114.554 -0.103 0.000 3.384 371 T HA 0.107 4.424 4.350 -0.055 0.000 0.410 371 T C -0.806 173.918 174.700 0.040 0.000 1.026 371 T CA -0.829 61.237 62.100 -0.057 0.000 1.028 371 T CB -1.338 67.478 68.868 -0.087 0.000 1.387 371 T HN 0.451 nan 8.240 nan 0.000 0.424 372 V N -0.598 119.358 119.914 0.070 0.000 3.214 372 V HA 0.927 5.013 4.120 -0.055 0.000 0.306 372 V C -0.116 176.074 176.094 0.160 0.000 1.078 372 V CA -0.404 62.023 62.300 0.210 0.000 1.077 372 V CB 1.438 33.386 31.823 0.208 0.000 1.121 372 V HN 0.993 nan 8.190 nan 0.000 0.468 373 D N 0.414 120.972 120.400 0.264 0.000 2.479 373 D HA 0.390 4.996 4.640 -0.055 0.000 0.246 373 D C 0.389 176.762 176.300 0.123 0.000 1.336 373 D CA -0.499 53.580 54.000 0.131 0.000 0.967 373 D CB 1.922 42.812 40.800 0.151 0.000 1.275 373 D HN 0.487 nan 8.370 nan 0.000 0.577 374 K N 2.145 122.613 120.400 0.114 0.000 2.099 374 K HA 0.096 4.383 4.320 -0.055 0.000 0.203 374 K C -1.058 175.542 176.600 -0.000 0.000 1.047 374 K CA 0.671 57.028 56.287 0.117 0.000 0.963 374 K CB -0.640 31.943 32.500 0.138 0.000 0.759 374 K HN 0.321 nan 8.250 nan 0.000 0.451 375 P HA 0.006 nan 4.420 nan 0.000 0.225 375 P C 0.942 178.203 177.300 -0.065 0.000 1.156 375 P CA 1.064 64.147 63.100 -0.029 0.000 0.787 375 P CB 0.097 31.788 31.700 -0.015 0.000 0.802 376 S N -2.053 113.599 115.700 -0.080 0.000 2.503 376 S HA 0.052 4.489 4.470 -0.055 0.000 0.217 376 S C 0.789 175.262 174.600 -0.212 0.000 0.999 376 S CA -0.058 58.087 58.200 -0.092 0.000 0.914 376 S CB -0.982 62.204 63.200 -0.023 0.000 0.782 376 S HN -0.039 nan 8.310 nan 0.000 0.520 377 S N 2.081 117.545 115.700 -0.393 0.000 3.255 377 S HA -0.086 4.351 4.470 -0.055 0.000 0.358 377 S C 0.097 174.083 174.600 -1.024 0.000 0.915 377 S CA 0.860 58.496 58.200 -0.941 0.000 1.335 377 S CB -1.869 60.964 63.200 -0.612 0.000 0.938 377 S HN 1.132 nan 8.310 nan 0.000 0.550 378 T N -2.057 111.937 114.554 -0.933 0.000 3.087 378 T HA 0.681 4.998 4.350 -0.055 0.000 0.351 378 T C -0.735 174.132 174.700 0.279 0.000 1.520 378 T CA -0.206 61.750 62.100 -0.240 0.000 1.111 378 T CB 1.645 70.451 68.868 -0.102 0.000 1.353 378 T HN 1.012 nan 8.240 nan 0.000 0.481 379 A N 2.517 125.664 122.820 0.545 0.000 2.306 379 A HA 0.756 5.043 4.320 -0.055 0.000 0.314 379 A C -1.311 176.476 177.584 0.337 0.000 1.164 379 A CA -0.717 51.663 52.037 0.571 0.000 0.822 379 A CB 0.428 19.779 19.000 0.586 0.000 1.130 379 A HN 0.811 nan 8.150 nan 0.000 0.496 380 Y N 1.915 122.249 120.300 0.056 0.000 2.402 380 Y HA 0.315 4.829 4.550 -0.059 0.000 0.332 380 Y C 0.389 176.000 175.900 -0.482 0.000 0.960 380 Y CA -0.464 57.538 58.100 -0.163 0.000 1.228 380 Y CB 1.495 39.890 38.460 -0.109 0.000 1.120 380 Y HN 0.624 nan 8.280 nan 0.000 0.491 381 M N 4.506 123.571 119.600 -0.892 0.000 2.143 381 M HA 0.156 4.602 4.480 -0.055 0.000 0.348 381 M C -0.604 175.380 176.300 -0.526 0.000 1.375 381 M CA 0.051 54.742 55.300 -1.015 0.000 1.124 381 M CB 0.591 32.193 32.600 -1.663 0.000 1.669 381 M HN 0.763 nan 8.290 nan 0.000 0.469 382 Q N 5.874 125.473 119.800 -0.335 0.000 2.400 382 Q HA 0.475 4.782 4.340 -0.055 0.000 0.255 382 Q C -1.757 174.121 176.000 -0.204 0.000 1.008 382 Q CA -0.531 55.143 55.803 -0.215 0.000 0.841 382 Q CB 0.869 29.529 28.738 -0.131 0.000 1.220 382 Q HN 0.738 nan 8.270 nan 0.000 0.474 383 L N 2.960 124.049 121.223 -0.223 0.000 2.290 383 L HA 0.357 4.664 4.340 -0.055 0.000 0.284 383 L C 0.451 177.257 176.870 -0.107 0.000 1.078 383 L CA -0.305 54.428 54.840 -0.177 0.000 0.815 383 L CB 1.382 43.294 42.059 -0.245 0.000 1.162 383 L HN 0.698 nan 8.230 nan 0.000 0.435 384 S N 0.598 116.262 115.700 -0.060 0.000 3.145 384 S HA 0.089 4.526 4.470 -0.055 0.000 0.174 384 S C 0.532 175.115 174.600 -0.028 0.000 0.981 384 S CA -0.471 57.702 58.200 -0.045 0.000 1.620 384 S CB 0.076 63.252 63.200 -0.040 0.000 0.569 384 S HN 0.644 nan 8.310 nan 0.000 0.523 385 S N 2.811 118.501 115.700 -0.017 0.000 3.570 385 S HA 0.180 4.617 4.470 -0.055 0.000 0.259 385 S C -0.147 174.457 174.600 0.007 0.000 1.150 385 S CA -0.142 58.054 58.200 -0.008 0.000 1.139 385 S CB -1.483 61.711 63.200 -0.010 0.000 1.624 385 S HN 0.242 nan 8.310 nan 0.000 0.525 386 L N 2.488 123.716 121.223 0.009 0.000 2.452 386 L HA 0.437 4.743 4.340 -0.055 0.000 0.267 386 L C 1.120 178.010 176.870 0.034 0.000 1.188 386 L CA -0.190 54.668 54.840 0.030 0.000 0.821 386 L CB -0.027 42.046 42.059 0.024 0.000 1.102 386 L HN 0.479 nan 8.230 nan 0.000 0.470 387 T N -3.065 111.521 114.554 0.052 0.000 2.773 387 T HA 0.267 4.583 4.350 -0.055 0.000 0.278 387 T C 0.811 175.544 174.700 0.055 0.000 1.011 387 T CA -0.450 61.676 62.100 0.044 0.000 1.014 387 T CB 1.283 70.171 68.868 0.034 0.000 1.293 387 T HN 0.331 nan 8.240 nan 0.000 0.554 388 S N -0.285 115.442 115.700 0.044 0.000 2.440 388 S HA -0.097 4.340 4.470 -0.055 0.000 0.238 388 S C 1.688 176.325 174.600 0.061 0.000 1.010 388 S CA 1.161 59.389 58.200 0.047 0.000 0.972 388 S CB -0.588 62.632 63.200 0.034 0.000 0.774 388 S HN 0.690 nan 8.310 nan 0.000 0.501 389 E N 0.378 120.618 120.200 0.066 0.000 2.347 389 E HA -0.061 4.256 4.350 -0.055 0.000 0.196 389 E C 0.632 177.312 176.600 0.132 0.000 1.008 389 E CA 0.558 57.006 56.400 0.080 0.000 0.852 389 E CB -0.011 29.725 29.700 0.060 0.000 0.783 389 E HN 0.539 nan 8.360 nan 0.000 0.505 390 D N 0.715 121.207 120.400 0.152 0.000 2.328 390 D HA 0.028 4.635 4.640 -0.055 0.000 0.226 390 D C -0.197 176.255 176.300 0.253 0.000 1.066 390 D CA 0.196 54.345 54.000 0.247 0.000 0.861 390 D CB 0.414 41.343 40.800 0.214 0.000 0.912 390 D HN -0.110 nan 8.370 nan 0.000 0.521 391 S N 0.965 116.758 115.700 0.155 0.000 2.414 391 S HA 0.482 4.919 4.470 -0.055 0.000 0.290 391 S C 0.211 174.866 174.600 0.091 0.000 1.160 391 S CA -0.396 57.878 58.200 0.123 0.000 1.069 391 S CB 1.117 64.363 63.200 0.078 0.000 1.012 391 S HN 0.333 nan 8.310 nan 0.000 0.510 392 A N 3.145 126.020 122.820 0.092 0.000 2.483 392 A HA 0.643 4.930 4.320 -0.055 0.000 0.294 392 A C -1.434 176.100 177.584 -0.082 0.000 1.077 392 A CA -0.742 51.252 52.037 -0.073 0.000 0.633 392 A CB 0.667 19.497 19.000 -0.284 0.000 1.318 392 A HN 0.468 nan 8.150 nan 0.000 0.455 393 V N 1.096 120.902 119.914 -0.181 0.000 2.350 393 V HA 0.471 4.557 4.120 -0.055 0.000 0.276 393 V C -1.289 174.620 176.094 -0.308 0.000 1.028 393 V CA -0.133 62.048 62.300 -0.198 0.000 0.860 393 V CB 0.297 31.965 31.823 -0.259 0.000 0.990 393 V HN 0.624 nan 8.190 nan 0.000 0.453 394 Y N 4.815 125.053 120.300 -0.103 0.000 2.331 394 Y HA 0.683 5.199 4.550 -0.057 0.000 0.338 394 Y C -0.220 175.725 175.900 0.075 0.000 0.992 394 Y CA -0.628 57.528 58.100 0.093 0.000 1.121 394 Y CB 1.185 39.755 38.460 0.184 0.000 1.184 394 Y HN 0.561 nan 8.280 nan 0.000 0.469 395 Y N 1.054 121.532 120.300 0.296 0.000 2.621 395 Y HA 0.683 5.199 4.550 -0.058 0.000 0.334 395 Y C 0.010 175.679 175.900 -0.385 0.000 1.074 395 Y CA -2.230 55.937 58.100 0.111 0.000 1.149 395 Y CB 1.039 39.710 38.460 0.352 0.000 1.302 395 Y HN 0.646 nan 8.280 nan 0.000 0.501 396 c N 0.146 118.439 118.600 -0.512 0.000 2.455 396 c HA 1.027 5.564 4.570 -0.055 0.000 0.320 396 c C -0.234 173.477 174.090 -0.630 0.000 1.226 396 c CA -0.799 54.845 56.329 -1.141 0.000 1.569 396 c CB 0.247 41.852 42.510 -1.507 0.000 2.200 396 c HN 1.067 nan 8.230 nan 0.000 0.491 397 A N 3.350 125.721 122.820 -0.748 0.000 2.479 397 A HA 0.946 5.233 4.320 -0.055 0.000 0.296 397 A C -0.827 176.653 177.584 -0.173 0.000 1.121 397 A CA -0.708 50.888 52.037 -0.736 0.000 0.743 397 A CB 1.517 19.553 19.000 -1.607 0.000 1.323 397 A HN 1.009 nan 8.150 nan 0.000 0.415 398 R N 0.245 120.764 120.500 0.031 0.000 2.599 398 R HA 0.582 4.889 4.340 -0.055 0.000 0.295 398 R C -2.314 174.152 176.300 0.276 0.000 0.963 398 R CA -0.398 55.770 56.100 0.113 0.000 0.883 398 R CB 1.667 31.916 30.300 -0.085 0.000 1.171 398 R HN 0.805 nan 8.270 nan 0.000 0.450 399 Y N 2.358 122.716 120.300 0.097 0.000 2.441 399 Y HA 0.159 4.677 4.550 -0.052 0.000 0.334 399 Y C -0.830 175.075 175.900 0.008 0.000 1.061 399 Y CA -1.005 57.091 58.100 -0.006 0.000 1.032 399 Y CB 1.690 39.902 38.460 -0.412 0.000 1.266 399 Y HN 0.596 nan 8.280 nan 0.000 0.441 400 D N 5.336 125.606 120.400 -0.217 0.000 2.569 400 D HA -0.121 4.485 4.640 -0.055 0.000 0.254 400 D C 0.962 177.062 176.300 -0.334 0.000 1.274 400 D CA 0.720 54.501 54.000 -0.366 0.000 1.306 400 D CB -0.272 40.056 40.800 -0.786 0.000 1.139 400 D HN 0.701 nan 8.370 nan 0.000 0.511 401 Y N 2.972 123.039 120.300 -0.390 0.000 2.181 401 Y HA -0.258 4.270 4.550 -0.038 0.000 0.284 401 Y C -0.376 175.028 175.900 -0.827 0.000 1.179 401 Y CA 1.506 59.158 58.100 -0.748 0.000 1.179 401 Y CB -0.146 37.393 38.460 -1.536 0.000 0.973 401 Y HN 0.175 nan 8.280 nan 0.000 0.519 402 Y N -0.748 119.171 120.300 -0.635 0.000 2.485 402 Y HA 0.655 5.171 4.550 -0.057 0.000 0.345 402 Y C 0.768 176.381 175.900 -0.478 0.000 0.998 402 Y CA -1.210 56.543 58.100 -0.579 0.000 1.059 402 Y CB 1.472 39.630 38.460 -0.503 0.000 1.234 402 Y HN 0.184 nan 8.280 nan 0.000 0.461 403 G N 0.389 109.050 108.800 -0.233 0.000 2.460 403 G HA2 0.093 4.019 3.960 -0.055 0.000 0.207 403 G HA3 0.093 4.019 3.960 -0.055 0.000 0.207 403 G C 0.242 174.930 174.900 -0.353 0.000 1.170 403 G CA -0.266 44.676 45.100 -0.264 0.000 1.151 403 G HN 1.241 nan 8.290 nan 0.000 0.575 404 S N -0.511 114.867 115.700 -0.536 0.000 2.582 404 S HA 0.642 5.079 4.470 -0.055 0.000 0.249 404 S C 0.858 174.959 174.600 -0.832 0.000 1.072 404 S CA 1.473 59.359 58.200 -0.525 0.000 1.115 404 S CB -0.401 62.671 63.200 -0.214 0.000 0.790 404 S HN 2.210 nan 8.310 nan 0.000 0.459 405 S N 1.500 116.701 115.700 -0.831 0.000 4.130 405 S HA -0.091 4.345 4.470 -0.055 0.000 0.224 405 S C -0.725 173.126 174.600 -1.249 0.000 0.681 405 S CA 1.189 58.789 58.200 -1.000 0.000 1.328 405 S CB -1.177 61.823 63.200 -0.333 0.000 1.885 405 S HN 1.278 nan 8.310 nan 0.000 0.366 406 Y N 0.032 119.391 120.300 -1.569 0.000 2.424 406 Y HA 0.559 5.076 4.550 -0.055 0.000 0.323 406 Y C -0.858 174.799 175.900 -0.404 0.000 1.174 406 Y CA -2.410 55.247 58.100 -0.738 0.000 1.060 406 Y CB -0.199 38.082 38.460 -0.298 0.000 1.314 406 Y HN 0.141 nan 8.280 nan 0.000 0.439 407 F N 2.468 122.640 119.950 0.371 0.000 2.685 407 F HA 0.336 4.828 4.527 -0.059 0.000 0.349 407 F C 1.465 177.411 175.800 0.243 0.000 1.294 407 F CA 1.146 59.398 58.000 0.420 0.000 1.201 407 F CB -0.618 38.702 39.000 0.533 0.000 1.615 407 F HN 0.953 nan 8.300 nan 0.000 0.674 408 D N 1.355 121.928 120.400 0.288 0.000 2.108 408 D HA -0.186 4.421 4.640 -0.055 0.000 0.190 408 D C 0.205 176.422 176.300 -0.139 0.000 0.995 408 D CA 1.703 55.715 54.000 0.020 0.000 0.834 408 D CB -0.482 40.409 40.800 0.151 0.000 0.967 408 D HN 0.367 nan 8.370 nan 0.000 0.446 409 Y N -3.152 117.259 120.300 0.186 0.000 2.499 409 Y HA 0.562 5.078 4.550 -0.057 0.000 0.347 409 Y C -1.159 174.908 175.900 0.279 0.000 0.987 409 Y CA -1.253 56.966 58.100 0.198 0.000 1.044 409 Y CB 2.071 40.575 38.460 0.074 0.000 1.245 409 Y HN 0.315 nan 8.280 nan 0.000 0.461 410 W N 0.306 121.688 121.300 0.137 0.000 2.950 410 W HA 0.673 5.305 4.660 -0.047 0.000 0.340 410 W C 0.367 176.943 176.519 0.095 0.000 1.139 410 W CA -1.333 56.049 57.345 0.062 0.000 1.188 410 W CB 1.182 30.611 29.460 -0.052 0.000 1.426 410 W HN 0.697 nan 8.180 nan 0.000 0.531 411 G N 0.630 109.623 108.800 0.321 0.000 2.590 411 G HA2 0.164 4.091 3.960 -0.055 0.000 0.276 411 G HA3 0.164 4.091 3.960 -0.055 0.000 0.276 411 G C 0.140 175.239 174.900 0.333 0.000 1.337 411 G CA -0.088 45.157 45.100 0.243 0.000 1.030 411 G HN 0.544 nan 8.290 nan 0.000 0.534 412 Q N -0.762 119.173 119.800 0.226 0.000 2.354 412 Q HA 0.381 4.688 4.340 -0.055 0.000 0.203 412 Q C 1.129 177.212 176.000 0.139 0.000 0.933 412 Q CA 0.748 56.668 55.803 0.195 0.000 0.901 412 Q CB 0.364 29.166 28.738 0.107 0.000 1.007 412 Q HN 1.227 nan 8.270 nan 0.000 0.495 413 G N -0.253 108.549 108.800 0.004 0.000 2.675 413 G HA2 -0.106 3.821 3.960 -0.055 0.000 0.686 413 G HA3 -0.106 3.821 3.960 -0.055 0.000 0.686 413 G C -0.696 174.101 174.900 -0.172 0.000 1.215 413 G CA -0.625 44.218 45.100 -0.428 0.000 0.777 413 G HN -0.025 nan 8.290 nan 0.000 0.638 414 T N 2.151 116.650 114.554 -0.092 0.000 2.864 414 T HA 0.589 4.906 4.350 -0.055 0.000 0.310 414 T C 0.398 175.131 174.700 0.055 0.000 1.040 414 T CA -0.078 62.035 62.100 0.021 0.000 0.977 414 T CB 1.189 70.111 68.868 0.090 0.000 0.976 414 T HN 0.796 nan 8.240 nan 0.000 0.459 415 T N 3.390 117.955 114.554 0.020 0.000 2.737 415 T HA 0.330 4.647 4.350 -0.055 0.000 0.296 415 T C 0.322 175.070 174.700 0.080 0.000 0.922 415 T CA -0.436 61.689 62.100 0.042 0.000 1.079 415 T CB 0.339 69.214 68.868 0.011 0.000 0.892 415 T HN 0.307 nan 8.240 nan 0.000 0.514 416 V N 4.017 124.016 119.914 0.142 0.000 2.347 416 V HA 0.466 4.553 4.120 -0.055 0.000 0.280 416 V C 0.581 176.741 176.094 0.111 0.000 1.021 416 V CA -0.718 61.661 62.300 0.131 0.000 0.847 416 V CB 1.450 33.379 31.823 0.177 0.000 0.990 416 V HN 0.954 nan 8.190 nan 0.000 0.444 417 T N 4.697 119.292 114.554 0.069 0.000 2.893 417 T HA 0.308 4.625 4.350 -0.055 0.000 0.324 417 T C 0.008 174.736 174.700 0.047 0.000 1.082 417 T CA -0.388 61.745 62.100 0.055 0.000 0.983 417 T CB 0.759 69.651 68.868 0.040 0.000 1.005 417 T HN 0.350 nan 8.240 nan 0.000 0.475 418 V N 5.907 125.854 119.914 0.055 0.000 2.085 418 V HA 0.150 4.237 4.120 -0.055 0.000 0.282 418 V C 1.018 177.131 176.094 0.033 0.000 1.787 418 V CA 0.275 62.601 62.300 0.044 0.000 1.715 418 V CB -2.288 29.568 31.823 0.055 0.000 1.501 418 V HN 1.208 nan 8.190 nan 0.000 0.506 419 S N 0.969 116.685 115.700 0.027 0.000 3.661 419 S HA 0.018 4.455 4.470 -0.055 0.000 0.856 419 S C -0.166 174.445 174.600 0.019 0.000 1.259 419 S CA 0.701 58.913 58.200 0.021 0.000 0.753 419 S CB -0.711 62.498 63.200 0.016 0.000 0.736 419 S HN 1.779 nan 8.310 nan 0.000 0.290 420 S N 0.000 115.710 115.700 0.017 0.000 2.498 420 S HA 0.000 4.437 4.470 -0.055 0.000 0.327 420 S CA 0.000 58.209 58.200 0.015 0.000 1.107 420 S CB 0.000 nan 63.200 nan 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517