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 3g9k_1_F DATA FIRST_RESID 352 DATA SEQUENCE TTHFVIIDRD GTVVSSTNTL SNFFGTGKYT AGFFLNNQLQ XXXXXXXXXX DATA SEQUENCE XPGKRSRTFX APTVLKKDGE TIGIGSPGGN RIPQILTPIL DKYTHGKGSL DATA SEQUENCE QDIINEYRFT FEKNTAYTEI QLSSEVKNEL SRKGLNVKKK VSPAFFGGVQ DATA SEQUENCE ALIKDERDNV ITGAGDGRRN GTWKSNK 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 352 T HA 0.000 nan 4.350 nan 0.000 0.228 352 T C 0.000 174.737 174.700 0.062 0.000 1.109 352 T CA 0.000 62.112 62.100 0.020 0.000 1.349 352 T CB 0.000 68.876 68.868 0.013 0.000 0.612 353 T N 1.669 116.277 114.554 0.089 0.000 2.912 353 T HA 0.577 4.927 4.350 0.001 0.000 0.299 353 T C -1.903 172.894 174.700 0.162 0.000 1.052 353 T CA -0.560 61.616 62.100 0.127 0.000 0.996 353 T CB 1.294 70.236 68.868 0.122 0.000 1.070 353 T HN 0.677 nan 8.240 nan 0.000 0.465 354 H N 3.907 123.037 119.070 0.099 0.000 2.589 354 H HA 0.608 5.165 4.556 0.001 0.000 0.351 354 H C -1.378 174.039 175.328 0.148 0.000 1.074 354 H CA -0.555 55.525 56.048 0.054 0.000 1.203 354 H CB 1.039 30.797 29.762 -0.006 0.000 1.558 354 H HN 0.608 nan 8.280 nan 0.000 0.522 355 F N 2.596 122.219 119.950 -0.546 0.000 2.620 355 F HA 0.703 5.230 4.527 0.001 0.000 0.320 355 F C -1.824 173.812 175.800 -0.273 0.000 1.069 355 F CA -0.910 56.943 58.000 -0.247 0.000 0.953 355 F CB 1.009 39.936 39.000 -0.122 0.000 1.322 355 F HN 0.101 nan 8.300 nan 0.000 0.479 356 V N 2.897 122.866 119.914 0.092 0.000 2.760 356 V HA 0.584 4.705 4.120 0.001 0.000 0.309 356 V C -0.595 175.591 176.094 0.154 0.000 1.077 356 V CA -0.734 61.590 62.300 0.040 0.000 0.910 356 V CB 1.888 33.750 31.823 0.065 0.000 1.008 356 V HN 0.797 nan 8.190 nan 0.000 0.424 357 I N 4.706 125.347 120.570 0.118 0.000 2.686 357 I HA 0.584 4.754 4.170 0.001 0.000 0.295 357 I C -1.118 175.040 176.117 0.069 0.000 1.114 357 I CA -0.505 60.869 61.300 0.123 0.000 1.038 357 I CB 2.475 40.572 38.000 0.161 0.000 1.238 357 I HN 0.418 nan 8.210 nan 0.000 0.420 358 I N 4.395 125.001 120.570 0.061 0.000 2.498 358 I HA 0.332 4.502 4.170 0.001 0.000 0.290 358 I C -1.160 174.983 176.117 0.043 0.000 1.032 358 I CA -0.616 60.708 61.300 0.040 0.000 1.073 358 I CB 2.109 40.125 38.000 0.027 0.000 1.251 358 I HN 0.573 nan 8.210 nan 0.000 0.426 359 D N 4.559 124.979 120.400 0.034 0.000 2.506 359 D HA 0.376 5.016 4.640 0.001 0.000 0.254 359 D C 0.777 177.092 176.300 0.026 0.000 1.089 359 D CA -0.773 53.246 54.000 0.031 0.000 1.050 359 D CB 0.871 41.688 40.800 0.028 0.000 1.221 359 D HN 0.316 nan 8.370 nan 0.000 0.589 360 R N -0.621 119.893 120.500 0.023 0.000 2.139 360 R HA -0.107 4.233 4.340 0.001 0.000 0.243 360 R C 0.522 176.831 176.300 0.016 0.000 1.145 360 R CA 1.631 57.743 56.100 0.020 0.000 0.976 360 R CB -0.255 30.055 30.300 0.017 0.000 0.866 360 R HN 0.524 nan 8.270 nan 0.000 0.449 361 D N -1.138 119.271 120.400 0.015 0.000 2.349 361 D HA 0.048 4.688 4.640 0.001 0.000 0.224 361 D C 1.111 177.417 176.300 0.011 0.000 1.029 361 D CA 1.001 55.008 54.000 0.012 0.000 0.879 361 D CB 0.622 41.428 40.800 0.010 0.000 0.906 361 D HN 0.472 nan 8.370 nan 0.000 0.528 362 G N 0.870 109.678 108.800 0.013 0.000 2.157 362 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 362 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 362 G C 0.488 175.394 174.900 0.009 0.000 0.979 362 G CA 0.153 45.259 45.100 0.010 0.000 0.650 362 G HN 0.287 nan 8.290 nan 0.000 0.529 363 T N 0.639 115.200 114.554 0.011 0.000 2.851 363 T HA 0.465 4.816 4.350 0.001 0.000 0.298 363 T C 0.207 174.914 174.700 0.012 0.000 0.977 363 T CA 0.485 62.591 62.100 0.010 0.000 1.126 363 T CB 2.221 71.096 68.868 0.012 0.000 0.916 363 T HN 0.956 nan 8.240 nan 0.000 0.529 364 V N 5.407 125.324 119.914 0.005 0.000 2.459 364 V HA 0.642 4.762 4.120 0.001 0.000 0.295 364 V C -0.671 175.419 176.094 -0.006 0.000 1.029 364 V CA -0.480 61.822 62.300 0.003 0.000 0.874 364 V CB 1.525 33.345 31.823 -0.005 0.000 0.985 364 V HN 0.669 nan 8.190 nan 0.000 0.438 365 V N 5.850 125.760 119.914 -0.007 0.000 2.459 365 V HA 0.627 4.747 4.120 0.001 0.000 0.295 365 V C 0.004 176.030 176.094 -0.113 0.000 1.029 365 V CA -0.192 62.082 62.300 -0.044 0.000 0.874 365 V CB 1.838 33.659 31.823 -0.004 0.000 0.985 365 V HN 0.932 nan 8.190 nan 0.000 0.438 366 S N 3.299 118.904 115.700 -0.159 0.000 2.647 366 S HA 0.702 5.172 4.470 0.001 0.000 0.300 366 S C -0.791 173.611 174.600 -0.331 0.000 1.129 366 S CA -0.351 57.725 58.200 -0.208 0.000 1.029 366 S CB 1.396 64.606 63.200 0.016 0.000 1.007 366 S HN 0.867 nan 8.310 nan 0.000 0.484 367 S N 2.929 118.148 115.700 -0.802 0.000 2.548 367 S HA 0.690 5.161 4.470 0.001 0.000 0.276 367 S C -0.929 173.254 174.600 -0.695 0.000 1.129 367 S CA -0.405 57.371 58.200 -0.707 0.000 0.931 367 S CB 1.805 64.458 63.200 -0.913 0.000 1.068 367 S HN 0.803 nan 8.310 nan 0.000 0.480 368 T N 3.777 118.212 114.554 -0.198 0.000 2.809 368 T HA 0.621 4.971 4.350 0.001 0.000 0.284 368 T C -1.215 173.486 174.700 0.002 0.000 0.992 368 T CA -0.659 61.434 62.100 -0.013 0.000 0.957 368 T CB 0.394 69.394 68.868 0.220 0.000 0.942 368 T HN 0.607 nan 8.240 nan 0.000 0.439 369 N N 2.551 121.276 118.700 0.042 0.000 2.335 369 N HA 0.715 5.456 4.740 0.001 0.000 0.304 369 N C -0.926 174.612 175.510 0.047 0.000 1.135 369 N CA -0.508 52.573 53.050 0.051 0.000 0.817 369 N CB 2.152 40.691 38.487 0.087 0.000 1.294 369 N HN 0.703 nan 8.380 nan 0.000 0.497 370 T N -0.060 114.513 114.554 0.030 0.000 2.840 370 T HA 0.419 4.769 4.350 0.001 0.000 0.317 370 T C -0.001 174.710 174.700 0.019 0.000 1.401 370 T CA -0.443 61.668 62.100 0.018 0.000 1.028 370 T CB 0.679 69.551 68.868 0.006 0.000 1.317 370 T HN 0.313 nan 8.240 nan 0.000 0.495 371 L N 2.016 123.247 121.223 0.012 0.000 2.664 371 L HA 0.316 4.656 4.340 0.001 0.000 0.233 371 L C 1.427 178.298 176.870 0.003 0.000 1.113 371 L CA -0.024 54.834 54.840 0.031 0.000 0.896 371 L CB -0.120 41.972 42.059 0.055 0.000 1.163 371 L HN 0.842 nan 8.230 nan 0.000 0.497 372 S N -0.536 115.145 115.700 -0.032 0.000 4.158 372 S HA -0.301 4.169 4.470 0.001 0.000 0.621 372 S C 0.452 174.964 174.600 -0.148 0.000 1.867 372 S CA 0.980 59.147 58.200 -0.055 0.000 4.249 372 S CB -0.806 62.381 63.200 -0.022 0.000 0.202 372 S HN 0.596 nan 8.310 nan 0.000 0.457 373 N N 0.993 119.614 118.700 -0.131 0.000 2.340 373 N HA 0.329 5.069 4.740 0.001 0.000 0.236 373 N C -0.586 174.778 175.510 -0.243 0.000 1.296 373 N CA -0.153 52.762 53.050 -0.225 0.000 0.896 373 N CB 0.061 38.506 38.487 -0.070 0.000 1.127 373 N HN 0.254 nan 8.380 nan 0.000 0.442 374 F N 2.140 122.050 119.950 -0.067 0.000 2.578 374 F HA 0.074 4.602 4.527 0.001 0.000 0.381 374 F C 0.551 176.244 175.800 -0.177 0.000 1.069 374 F CA 0.219 58.083 58.000 -0.228 0.000 1.231 374 F CB -0.720 38.176 39.000 -0.174 0.000 1.086 374 F HN 0.449 nan 8.300 nan 0.000 0.564 375 F N 0.403 120.332 119.950 -0.035 0.000 3.069 375 F HA -0.247 4.281 4.527 0.001 0.000 0.285 375 F C 1.544 177.282 175.800 -0.103 0.000 0.827 375 F CA 0.679 58.480 58.000 -0.332 0.000 1.108 375 F CB -1.979 36.509 39.000 -0.853 0.000 1.252 375 F HN 0.963 nan 8.300 nan 0.000 0.483 376 G N 0.666 109.521 108.800 0.092 0.000 2.611 376 G HA2 -0.437 3.524 3.960 0.001 0.000 0.301 376 G HA3 -0.437 3.524 3.960 0.001 0.000 0.301 376 G C 0.984 175.962 174.900 0.130 0.000 1.233 376 G CA 1.734 46.904 45.100 0.117 0.000 0.993 376 G HN 1.163 nan 8.290 nan 0.000 0.553 377 T N -1.028 113.620 114.554 0.157 0.000 3.085 377 T HA 0.370 4.721 4.350 0.001 0.000 0.263 377 T C 2.672 177.472 174.700 0.166 0.000 1.127 377 T CA 1.841 64.025 62.100 0.139 0.000 1.103 377 T CB -0.091 68.855 68.868 0.130 0.000 0.921 377 T HN 2.783 nan 8.240 nan 0.000 0.510 378 G N 1.374 110.319 108.800 0.242 0.000 2.199 378 G HA2 -0.256 3.704 3.960 0.001 0.000 0.254 378 G HA3 -0.256 3.704 3.960 0.001 0.000 0.254 378 G C 0.122 175.294 174.900 0.453 0.000 0.982 378 G CA 0.147 45.421 45.100 0.290 0.000 0.632 378 G HN 0.638 nan 8.290 nan 0.000 0.529 379 K N -0.345 120.253 120.400 0.330 0.000 2.295 379 K HA 0.488 4.808 4.320 0.001 0.000 0.270 379 K C -0.790 175.971 176.600 0.268 0.000 1.011 379 K CA -0.139 56.289 56.287 0.236 0.000 0.953 379 K CB 1.154 33.735 32.500 0.135 0.000 0.956 379 K HN 0.355 nan 8.250 nan 0.000 0.477 380 Y N 0.354 120.604 120.300 -0.084 0.000 2.401 380 Y HA 0.235 4.785 4.550 0.001 0.000 0.330 380 Y C -1.093 174.595 175.900 -0.354 0.000 1.071 380 Y CA -0.376 57.531 58.100 -0.321 0.000 1.049 380 Y CB 2.276 40.454 38.460 -0.470 0.000 1.239 380 Y HN 0.608 nan 8.280 nan 0.000 0.437 381 T N 4.240 118.231 114.554 -0.939 0.000 2.932 381 T HA 0.559 4.909 4.350 0.001 0.000 0.318 381 T C -0.366 173.679 174.700 -1.092 0.000 1.265 381 T CA 0.142 61.763 62.100 -0.799 0.000 1.036 381 T CB 1.113 69.697 68.868 -0.473 0.000 1.209 381 T HN 1.777 nan 8.240 nan 0.000 0.484 382 A N 1.379 123.826 122.820 -0.620 0.000 2.799 382 A HA 0.098 4.419 4.320 0.001 0.000 0.287 382 A C 1.674 179.045 177.584 -0.355 0.000 1.484 382 A CA 2.043 53.854 52.037 -0.377 0.000 0.813 382 A CB -2.201 16.703 19.000 -0.160 0.000 1.009 382 A HN 2.711 nan 8.150 nan 0.000 0.545 383 G N -3.400 105.006 108.800 -0.657 0.000 2.157 383 G HA2 0.018 3.978 3.960 0.001 0.000 0.248 383 G HA3 0.018 3.978 3.960 0.001 0.000 0.248 383 G C 0.078 174.725 174.900 -0.422 0.000 0.979 383 G CA 0.675 45.503 45.100 -0.453 0.000 0.650 383 G HN 2.410 nan 8.290 nan 0.000 0.529 384 F N -1.731 117.761 119.950 -0.763 0.000 2.599 384 F HA 0.849 5.376 4.527 0.001 0.000 0.311 384 F C -0.480 175.129 175.800 -0.319 0.000 1.076 384 F CA -2.936 54.858 58.000 -0.343 0.000 0.937 384 F CB 0.798 39.731 39.000 -0.112 0.000 1.282 384 F HN -0.099 nan 8.300 nan 0.000 0.460 385 F N 2.368 122.556 119.950 0.396 0.000 2.384 385 F HA 0.543 5.071 4.527 0.001 0.000 0.338 385 F C -0.032 175.965 175.800 0.329 0.000 1.103 385 F CA -0.527 57.690 58.000 0.363 0.000 1.157 385 F CB 1.249 40.498 39.000 0.415 0.000 1.167 385 F HN 0.359 nan 8.300 nan 0.000 0.529 386 L N 3.316 124.800 121.223 0.434 0.000 2.282 386 L HA 0.298 4.639 4.340 0.001 0.000 0.288 386 L C -0.080 176.940 176.870 0.250 0.000 1.033 386 L CA -0.999 54.027 54.840 0.310 0.000 0.807 386 L CB 1.102 43.279 42.059 0.197 0.000 1.209 386 L HN 0.695 nan 8.230 nan 0.000 0.423 387 N N 1.935 120.751 118.700 0.194 0.000 2.283 387 N HA -0.067 4.673 4.740 0.001 0.000 0.236 387 N C -0.552 175.017 175.510 0.098 0.000 1.252 387 N CA -0.258 52.868 53.050 0.126 0.000 0.856 387 N CB 0.169 38.707 38.487 0.085 0.000 1.099 387 N HN 0.694 nan 8.380 nan 0.000 0.444 388 N N -0.365 118.377 118.700 0.069 0.000 2.443 388 N HA 0.164 4.905 4.740 0.001 0.000 0.295 388 N C -1.275 174.250 175.510 0.026 0.000 1.076 388 N CA -0.969 52.111 53.050 0.050 0.000 0.919 388 N CB 1.259 39.774 38.487 0.046 0.000 1.176 388 N HN 0.585 nan 8.380 nan 0.000 0.487 389 Q N 1.498 121.311 119.800 0.020 0.000 2.296 389 Q HA 0.214 4.554 4.340 0.001 0.000 0.257 389 Q C -0.738 175.264 176.000 0.003 0.000 0.942 389 Q CA -0.846 54.959 55.803 0.003 0.000 0.939 389 Q CB 1.433 30.172 28.738 0.002 0.000 1.198 389 Q HN 0.510 nan 8.270 nan 0.000 0.429 390 L N 3.597 124.817 121.223 -0.005 0.000 2.416 390 L HA 0.049 4.390 4.340 0.001 0.000 0.272 390 L C 0.834 177.708 176.870 0.006 0.000 1.161 390 L CA 0.861 55.708 54.840 0.012 0.000 0.845 390 L CB 0.800 42.880 42.059 0.036 0.000 1.119 390 L HN 0.812 nan 8.230 nan 0.000 0.464 404 G N 1.649 110.446 108.800 -0.006 0.000 4.775 404 G HA2 0.404 4.365 3.960 0.001 0.000 0.222 404 G HA3 0.404 4.365 3.960 0.001 0.000 0.222 404 G C 0.082 174.976 174.900 -0.011 0.000 0.974 404 G CA -0.066 45.030 45.100 -0.007 0.000 0.614 404 G HN 0.576 nan 8.290 nan 0.000 0.427 405 K N -0.095 120.297 120.400 -0.014 0.000 2.706 405 K HA 0.589 4.910 4.320 0.001 0.000 0.290 405 K C 0.117 176.703 176.600 -0.024 0.000 1.063 405 K CA -0.354 55.921 56.287 -0.020 0.000 0.967 405 K CB 0.682 33.169 32.500 -0.022 0.000 1.157 405 K HN 0.170 nan 8.250 nan 0.000 0.476 406 R N -0.385 120.095 120.500 -0.034 0.000 2.888 406 R HA 0.294 4.634 4.340 0.001 0.000 0.266 406 R C -0.788 175.479 176.300 -0.055 0.000 1.020 406 R CA -0.900 55.176 56.100 -0.040 0.000 0.963 406 R CB 2.106 32.380 30.300 -0.044 0.000 1.197 406 R HN 0.538 nan 8.270 nan 0.000 0.481 407 S N 1.099 116.765 115.700 -0.057 0.000 2.558 407 S HA -0.023 4.447 4.470 0.001 0.000 0.288 407 S C 0.220 174.741 174.600 -0.132 0.000 1.318 407 S CA 0.095 58.249 58.200 -0.076 0.000 1.056 407 S CB 0.279 63.442 63.200 -0.063 0.000 0.853 407 S HN 0.342 nan 8.310 nan 0.000 0.505 408 R N 2.326 122.730 120.500 -0.159 0.000 2.291 408 R HA 0.186 4.527 4.340 0.001 0.000 0.333 408 R C -0.515 175.515 176.300 -0.450 0.000 1.082 408 R CA 0.384 56.309 56.100 -0.291 0.000 0.948 408 R CB -0.079 30.078 30.300 -0.237 0.000 1.009 408 R HN 0.511 nan 8.270 nan 0.000 0.460 409 T N 3.966 118.190 114.554 -0.551 0.000 2.900 409 T HA 0.536 4.887 4.350 0.001 0.000 0.295 409 T C -1.197 173.127 174.700 -0.626 0.000 1.044 409 T CA -0.376 61.446 62.100 -0.464 0.000 0.995 409 T CB 0.733 69.481 68.868 -0.199 0.000 1.072 409 T HN 0.303 nan 8.240 nan 0.000 0.473 413 P HA 0.358 nan 4.420 nan 0.000 0.264 413 P C -0.223 177.068 177.300 -0.015 0.000 1.193 413 P CA 1.001 64.115 63.100 0.023 0.000 0.763 413 P CB 0.892 32.643 31.700 0.085 0.000 0.810 414 T N 1.851 116.388 114.554 -0.030 0.000 2.933 414 T HA 0.442 4.793 4.350 0.001 0.000 0.305 414 T C -0.678 174.006 174.700 -0.027 0.000 1.092 414 T CA -0.466 61.614 62.100 -0.033 0.000 1.008 414 T CB 1.625 70.464 68.868 -0.048 0.000 1.102 414 T HN 0.082 nan 8.240 nan 0.000 0.469 415 V N 3.365 123.266 119.914 -0.021 0.000 2.638 415 V HA 0.579 4.699 4.120 0.001 0.000 0.306 415 V C -1.222 174.863 176.094 -0.015 0.000 1.052 415 V CA -0.819 61.470 62.300 -0.019 0.000 0.885 415 V CB 1.653 33.467 31.823 -0.015 0.000 0.999 415 V HN 0.662 nan 8.190 nan 0.000 0.424 416 L N 5.254 126.469 121.223 -0.014 0.000 2.341 416 L HA 0.666 5.006 4.340 0.001 0.000 0.278 416 L C -0.167 176.702 176.870 -0.001 0.000 1.005 416 L CA -0.236 54.602 54.840 -0.004 0.000 0.818 416 L CB 1.679 43.741 42.059 0.005 0.000 1.259 416 L HN 0.482 nan 8.230 nan 0.000 0.418 417 K N 3.499 123.900 120.400 0.001 0.000 2.507 417 K HA 0.673 4.994 4.320 0.001 0.000 0.251 417 K C -1.193 175.408 176.600 0.002 0.000 0.943 417 K CA -0.951 55.337 56.287 0.001 0.000 0.794 417 K CB 2.840 35.339 32.500 -0.002 0.000 1.188 417 K HN 0.632 nan 8.250 nan 0.000 0.428 418 K N 1.103 121.505 120.400 0.003 0.000 2.536 418 K HA 0.293 4.614 4.320 0.001 0.000 0.269 418 K C -1.339 175.262 176.600 0.000 0.000 0.965 418 K CA -0.912 55.375 56.287 0.000 0.000 0.860 418 K CB 1.351 33.850 32.500 -0.001 0.000 1.423 418 K HN 0.264 nan 8.250 nan 0.000 0.438 419 D N 1.213 121.612 120.400 -0.002 0.000 2.586 419 D HA 0.086 4.727 4.640 0.001 0.000 0.234 419 D C 1.172 177.471 176.300 -0.001 0.000 1.132 419 D CA 2.339 56.338 54.000 -0.002 0.000 0.860 419 D CB 0.640 41.437 40.800 -0.005 0.000 1.159 419 D HN 0.920 nan 8.370 nan 0.000 0.490 420 G N 2.379 111.180 108.800 0.001 0.000 2.268 420 G HA2 -0.294 3.666 3.960 0.001 0.000 0.240 420 G HA3 -0.294 3.666 3.960 0.001 0.000 0.240 420 G C 0.326 175.231 174.900 0.009 0.000 1.010 420 G CA 0.473 45.575 45.100 0.003 0.000 0.618 420 G HN 0.654 nan 8.290 nan 0.000 0.516 421 E N -0.166 120.041 120.200 0.011 0.000 2.321 421 E HA 0.574 4.924 4.350 0.001 0.000 0.281 421 E C -1.412 175.196 176.600 0.013 0.000 0.910 421 E CA -0.389 56.022 56.400 0.019 0.000 0.770 421 E CB 1.468 31.193 29.700 0.041 0.000 1.225 421 E HN 0.069 nan 8.360 nan 0.000 0.417 422 T N 4.437 118.993 114.554 0.003 0.000 2.812 422 T HA 0.526 4.876 4.350 0.001 0.000 0.282 422 T C -0.472 174.214 174.700 -0.025 0.000 0.990 422 T CA -0.402 61.694 62.100 -0.006 0.000 0.960 422 T CB 0.466 69.330 68.868 -0.008 0.000 0.948 422 T HN 0.321 nan 8.240 nan 0.000 0.438 423 I N 2.091 122.642 120.570 -0.031 0.000 2.474 423 I HA 0.646 4.817 4.170 0.001 0.000 0.294 423 I C 0.576 176.659 176.117 -0.056 0.000 1.005 423 I CA -0.856 60.403 61.300 -0.069 0.000 1.113 423 I CB 2.044 39.993 38.000 -0.086 0.000 1.289 423 I HN 0.701 nan 8.210 nan 0.000 0.436 424 G N 6.372 115.135 108.800 -0.062 0.000 2.470 424 G HA2 0.785 4.746 3.960 0.001 0.000 0.320 424 G HA3 0.785 4.746 3.960 0.001 0.000 0.320 424 G C -1.365 173.514 174.900 -0.036 0.000 1.245 424 G CA -0.418 44.662 45.100 -0.033 0.000 0.935 424 G HN 0.561 nan 8.290 nan 0.000 0.476 425 I N 1.151 121.703 120.570 -0.031 0.000 2.913 425 I HA 0.822 4.993 4.170 0.001 0.000 0.302 425 I C -0.077 175.914 176.117 -0.210 0.000 1.246 425 I CA -0.495 60.755 61.300 -0.083 0.000 1.010 425 I CB 2.401 40.326 38.000 -0.126 0.000 1.259 425 I HN 0.861 nan 8.210 nan 0.000 0.434 426 G N 2.665 111.161 108.800 -0.507 0.000 2.559 426 G HA2 0.591 4.552 3.960 0.001 0.000 0.291 426 G HA3 0.591 4.552 3.960 0.001 0.000 0.291 426 G C -2.052 172.379 174.900 -0.782 0.000 1.424 426 G CA -0.334 44.087 45.100 -1.133 0.000 0.786 426 G HN 0.645 nan 8.290 nan 0.000 0.485 427 S N -0.030 115.347 115.700 -0.538 0.000 2.537 427 S HA 0.792 5.263 4.470 0.001 0.000 0.271 427 S C -2.889 171.663 174.600 -0.080 0.000 1.148 427 S CA -0.780 57.306 58.200 -0.191 0.000 0.868 427 S CB 2.245 65.365 63.200 -0.133 0.000 1.115 427 S HN 0.514 nan 8.310 nan 0.000 0.461 428 P HA 0.488 nan 4.420 nan 0.000 0.275 428 P C 0.524 177.788 177.300 -0.060 0.000 1.270 428 P CA 0.374 63.471 63.100 -0.004 0.000 0.791 428 P CB 0.345 32.059 31.700 0.025 0.000 1.089 429 G N -2.658 106.082 108.800 -0.099 0.000 2.789 429 G HA2 0.280 4.241 3.960 0.001 0.000 0.218 429 G HA3 0.280 4.241 3.960 0.001 0.000 0.218 429 G C 0.528 175.237 174.900 -0.318 0.000 0.980 429 G CA 0.594 45.571 45.100 -0.205 0.000 0.848 429 G HN 0.862 nan 8.290 nan 0.000 0.591 430 G N 1.134 109.769 108.800 -0.274 0.000 2.596 430 G HA2 -0.362 3.599 3.960 0.001 0.000 0.295 430 G HA3 -0.362 3.599 3.960 0.001 0.000 0.295 430 G C 0.958 175.357 174.900 -0.835 0.000 1.240 430 G CA 0.950 45.679 45.100 -0.619 0.000 0.985 430 G HN 0.944 nan 8.290 nan 0.000 0.555 431 N N 0.673 118.708 118.700 -1.109 0.000 2.348 431 N HA -0.059 4.681 4.740 0.001 0.000 0.185 431 N C 2.138 177.435 175.510 -0.355 0.000 1.019 431 N CA 1.490 54.132 53.050 -0.680 0.000 0.880 431 N CB -0.191 37.999 38.487 -0.494 0.000 0.965 431 N HN 0.587 nan 8.380 nan 0.000 0.437 432 R N -0.220 120.044 120.500 -0.393 0.000 2.317 432 R HA 0.282 4.623 4.340 0.001 0.000 0.208 432 R C 1.601 177.781 176.300 -0.201 0.000 0.914 432 R CA -0.113 55.806 56.100 -0.301 0.000 1.060 432 R CB 0.081 30.097 30.300 -0.473 0.000 1.015 432 R HN 0.239 nan 8.270 nan 0.000 0.498 433 I N 1.734 122.200 120.570 -0.173 0.000 2.151 433 I HA -0.248 3.922 4.170 0.001 0.000 0.243 433 I C -0.784 175.283 176.117 -0.083 0.000 1.080 433 I CA 1.612 62.844 61.300 -0.115 0.000 1.339 433 I CB -0.960 36.993 38.000 -0.078 0.000 1.039 433 I HN 0.059 nan 8.210 nan 0.000 0.409 434 P HA -0.171 nan 4.420 nan 0.000 0.218 434 P C 1.379 178.661 177.300 -0.030 0.000 1.149 434 P CA 1.388 64.468 63.100 -0.033 0.000 0.817 434 P CB -0.068 31.626 31.700 -0.011 0.000 0.785 435 Q N -1.129 118.651 119.800 -0.034 0.000 2.230 435 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 435 Q C 2.097 178.045 176.000 -0.087 0.000 0.963 435 Q CA 0.871 56.662 55.803 -0.020 0.000 0.866 435 Q CB -0.402 28.351 28.738 0.025 0.000 0.931 435 Q HN 0.317 nan 8.270 nan 0.000 0.452 436 I N 0.338 120.851 120.570 -0.095 0.000 2.233 436 I HA -0.253 3.917 4.170 0.001 0.000 0.243 436 I C 1.988 178.050 176.117 -0.091 0.000 1.093 436 I CA 1.098 62.340 61.300 -0.098 0.000 1.380 436 I CB -0.018 37.934 38.000 -0.079 0.000 1.067 436 I HN 0.151 nan 8.210 nan 0.000 0.413 437 L N -0.488 120.689 121.223 -0.078 0.000 2.240 437 L HA -0.087 4.253 4.340 0.001 0.000 0.211 437 L C 2.517 179.363 176.870 -0.040 0.000 1.106 437 L CA 0.883 55.683 54.840 -0.066 0.000 0.793 437 L CB -0.760 41.254 42.059 -0.075 0.000 0.927 437 L HN 0.210 nan 8.230 nan 0.000 0.446 438 T N 0.505 115.041 114.554 -0.030 0.000 2.652 438 T HA -0.107 4.243 4.350 0.001 0.000 0.267 438 T C -0.453 174.252 174.700 0.009 0.000 1.039 438 T CA 1.546 63.646 62.100 -0.000 0.000 1.153 438 T CB -1.014 67.863 68.868 0.015 0.000 0.863 438 T HN 0.222 nan 8.240 nan 0.000 0.428 439 P HA 0.069 nan 4.420 nan 0.000 0.218 439 P C 1.385 178.696 177.300 0.018 0.000 1.149 439 P CA 0.779 63.882 63.100 0.005 0.000 0.817 439 P CB -0.167 31.500 31.700 -0.056 0.000 0.785 440 I N -1.329 119.239 120.570 -0.004 0.000 2.142 440 I HA -0.226 3.944 4.170 0.001 0.000 0.240 440 I C 2.248 178.408 176.117 0.072 0.000 1.078 440 I CA 1.450 62.759 61.300 0.015 0.000 1.343 440 I CB -0.612 37.372 38.000 -0.027 0.000 1.046 440 I HN -0.106 nan 8.210 nan 0.000 0.405 441 L N 0.142 121.403 121.223 0.063 0.000 2.109 441 L HA -0.215 4.126 4.340 0.001 0.000 0.207 441 L C 2.216 179.188 176.870 0.171 0.000 1.086 441 L CA 1.335 56.246 54.840 0.118 0.000 0.760 441 L CB -0.586 41.513 42.059 0.067 0.000 0.910 441 L HN 0.276 nan 8.230 nan 0.000 0.437 442 D N 0.439 120.915 120.400 0.127 0.000 2.092 442 D HA -0.220 4.421 4.640 0.001 0.000 0.193 442 D C 2.139 178.532 176.300 0.155 0.000 0.994 442 D CA 1.578 55.663 54.000 0.143 0.000 0.828 442 D CB 0.141 40.962 40.800 0.035 0.000 0.963 442 D HN 0.086 nan 8.370 nan 0.000 0.450 443 K N -1.245 119.215 120.400 0.099 0.000 2.097 443 K HA -0.179 4.142 4.320 0.001 0.000 0.206 443 K C 2.162 178.838 176.600 0.126 0.000 1.049 443 K CA 1.128 57.470 56.287 0.090 0.000 0.933 443 K CB -0.332 32.213 32.500 0.075 0.000 0.717 443 K HN 0.302 nan 8.250 nan 0.000 0.442 444 Y N 1.925 122.258 120.300 0.055 0.000 2.184 444 Y HA -0.222 4.329 4.550 0.002 0.000 0.290 444 Y C 2.500 178.425 175.900 0.043 0.000 1.129 444 Y CA 2.017 60.136 58.100 0.032 0.000 1.144 444 Y CB -0.621 37.840 38.460 0.002 0.000 0.995 444 Y HN 0.127 nan 8.280 nan 0.000 0.513 445 T N -2.663 111.882 114.554 -0.014 0.000 2.962 445 T HA -0.170 4.180 4.350 0.001 0.000 0.270 445 T C 1.337 175.914 174.700 -0.205 0.000 1.088 445 T CA 1.695 63.719 62.100 -0.127 0.000 1.127 445 T CB -0.609 68.265 68.868 0.010 0.000 0.883 445 T HN 0.555 nan 8.240 nan 0.000 0.493 446 H N 0.794 119.794 119.070 -0.116 0.000 2.529 446 H HA 0.348 4.902 4.556 -0.002 0.000 0.277 446 H C 1.810 177.074 175.328 -0.108 0.000 1.004 446 H CA 0.164 56.160 56.048 -0.086 0.000 1.167 446 H CB 0.141 29.880 29.762 -0.038 0.000 1.445 446 H HN 0.616 nan 8.280 nan 0.000 0.554 447 G N 2.092 110.835 108.800 -0.096 0.000 2.147 447 G HA2 -0.347 3.613 3.960 0.001 0.000 0.244 447 G HA3 -0.347 3.613 3.960 0.001 0.000 0.244 447 G C 1.160 176.028 174.900 -0.052 0.000 1.005 447 G CA 0.648 45.674 45.100 -0.123 0.000 0.713 447 G HN 0.417 nan 8.290 nan 0.000 0.515 448 K N -0.178 120.213 120.400 -0.014 0.000 2.209 448 K HA 0.305 4.625 4.320 0.001 0.000 0.204 448 K C 1.498 178.107 176.600 0.014 0.000 1.048 448 K CA 1.752 58.046 56.287 0.012 0.000 0.940 448 K CB -0.145 32.373 32.500 0.031 0.000 0.729 448 K HN 1.381 nan 8.250 nan 0.000 0.451 449 G N -0.725 108.085 108.800 0.017 0.000 2.333 449 G HA2 0.024 3.985 3.960 0.001 0.000 0.288 449 G HA3 0.024 3.985 3.960 0.001 0.000 0.288 449 G C -1.337 173.623 174.900 0.100 0.000 1.286 449 G CA -0.333 44.791 45.100 0.041 0.000 0.865 449 G HN 0.171 nan 8.290 nan 0.000 0.506 450 S N -0.589 115.170 115.700 0.099 0.000 2.576 450 S HA 0.358 4.828 4.470 0.001 0.000 0.276 450 S C 1.490 176.173 174.600 0.139 0.000 1.339 450 S CA 0.228 58.506 58.200 0.131 0.000 1.039 450 S CB 1.418 64.663 63.200 0.074 0.000 0.902 450 S HN 1.512 nan 8.310 nan 0.000 0.516 451 L N 1.708 122.992 121.223 0.102 0.000 2.083 451 L HA -0.041 4.299 4.340 0.001 0.000 0.209 451 L C 2.701 179.538 176.870 -0.056 0.000 1.083 451 L CA 2.102 56.903 54.840 -0.065 0.000 0.752 451 L CB -1.276 40.551 42.059 -0.386 0.000 0.899 451 L HN 0.981 nan 8.230 nan 0.000 0.433 452 Q N -0.403 119.373 119.800 -0.041 0.000 2.096 452 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 452 Q C 1.897 177.898 176.000 0.002 0.000 0.982 452 Q CA 2.182 57.979 55.803 -0.009 0.000 0.850 452 Q CB -0.289 28.473 28.738 0.040 0.000 0.901 452 Q HN 0.574 nan 8.270 nan 0.000 0.422 453 D N -0.549 119.859 120.400 0.015 0.000 2.117 453 D HA -0.097 4.543 4.640 0.001 0.000 0.198 453 D C 1.874 178.168 176.300 -0.009 0.000 0.982 453 D CA 1.180 55.182 54.000 0.004 0.000 0.828 453 D CB -0.012 40.798 40.800 0.017 0.000 0.967 453 D HN 0.365 nan 8.370 nan 0.000 0.464 454 I N 0.936 121.514 120.570 0.013 0.000 2.286 454 I HA -0.221 3.949 4.170 0.001 0.000 0.248 454 I C 2.436 178.542 176.117 -0.018 0.000 1.115 454 I CA 0.690 61.998 61.300 0.013 0.000 1.392 454 I CB -0.054 37.978 38.000 0.054 0.000 1.065 454 I HN -0.043 nan 8.210 nan 0.000 0.418 455 I N 0.614 121.167 120.570 -0.029 0.000 2.353 455 I HA -0.255 3.915 4.170 0.001 0.000 0.248 455 I C 1.949 178.037 176.117 -0.049 0.000 1.119 455 I CA 1.484 62.761 61.300 -0.038 0.000 1.417 455 I CB -0.376 37.601 38.000 -0.038 0.000 1.078 455 I HN 0.294 nan 8.210 nan 0.000 0.421 456 N N 0.218 118.882 118.700 -0.061 0.000 2.309 456 N HA -0.146 4.595 4.740 0.001 0.000 0.182 456 N C 0.771 176.153 175.510 -0.213 0.000 1.018 456 N CA 0.071 53.054 53.050 -0.112 0.000 0.876 456 N CB 0.032 38.458 38.487 -0.102 0.000 0.972 456 N HN 0.323 nan 8.380 nan 0.000 0.434 457 E N 0.682 120.784 120.200 -0.163 0.000 2.442 457 E HA -0.096 4.254 4.350 0.001 0.000 0.262 457 E C -0.688 175.814 176.600 -0.163 0.000 1.004 457 E CA -0.225 56.068 56.400 -0.179 0.000 0.928 457 E CB 0.401 30.068 29.700 -0.056 0.000 0.937 457 E HN 0.085 nan 8.360 nan 0.000 0.446 458 Y N 2.619 122.896 120.300 -0.038 0.000 2.578 458 Y HA 0.064 4.614 4.550 0.000 0.000 0.339 458 Y C 0.884 176.717 175.900 -0.110 0.000 1.231 458 Y CA 0.412 58.454 58.100 -0.097 0.000 1.461 458 Y CB 0.502 38.912 38.460 -0.083 0.000 1.323 458 Y HN 0.393 nan 8.280 nan 0.000 0.590 459 R N 2.306 122.743 120.500 -0.105 0.000 2.902 459 R HA 0.719 5.060 4.340 0.001 0.000 0.258 459 R C -1.424 174.767 176.300 -0.182 0.000 1.071 459 R CA -0.948 55.027 56.100 -0.208 0.000 1.024 459 R CB 1.664 31.826 30.300 -0.230 0.000 1.184 459 R HN 0.601 nan 8.270 nan 0.000 0.492 460 F N -1.841 118.078 119.950 -0.050 0.000 2.626 460 F HA 0.733 5.260 4.527 -0.001 0.000 0.311 460 F C -0.866 174.965 175.800 0.052 0.000 1.088 460 F CA -0.898 57.110 58.000 0.013 0.000 0.949 460 F CB 2.023 40.949 39.000 -0.123 0.000 1.322 460 F HN 0.544 nan 8.300 nan 0.000 0.461 461 T N -0.907 113.746 114.554 0.165 0.000 2.894 461 T HA 0.734 5.085 4.350 0.001 0.000 0.309 461 T C -1.531 173.080 174.700 -0.148 0.000 1.208 461 T CA -0.748 61.374 62.100 0.037 0.000 1.016 461 T CB 1.567 70.540 68.868 0.174 0.000 1.192 461 T HN 0.556 nan 8.240 nan 0.000 0.491 462 F N 0.631 120.774 119.950 0.322 0.000 2.458 462 F HA 0.761 5.289 4.527 0.002 0.000 0.330 462 F C 0.454 176.410 175.800 0.260 0.000 1.082 462 F CA -0.873 57.279 58.000 0.254 0.000 0.995 462 F CB 1.939 41.039 39.000 0.166 0.000 1.170 462 F HN 0.757 nan 8.300 nan 0.000 0.478 463 E N 2.307 122.760 120.200 0.421 0.000 2.244 463 E HA 0.464 4.815 4.350 0.001 0.000 0.260 463 E C -0.304 176.430 176.600 0.222 0.000 0.884 463 E CA -0.485 56.113 56.400 0.329 0.000 0.777 463 E CB 0.969 30.924 29.700 0.426 0.000 1.197 463 E HN 0.518 nan 8.360 nan 0.000 0.416 464 K N 2.297 122.796 120.400 0.164 0.000 1.804 464 K HA -0.295 4.026 4.320 0.001 0.000 0.138 464 K C 0.384 177.047 176.600 0.105 0.000 0.925 464 K CA 2.286 58.637 56.287 0.107 0.000 0.308 464 K CB -1.058 31.492 32.500 0.083 0.000 0.710 464 K HN 0.613 nan 8.250 nan 0.000 0.806 465 N N 0.383 119.127 118.700 0.074 0.000 2.230 465 N HA 0.083 4.823 4.740 0.001 0.000 0.202 465 N C -0.749 174.789 175.510 0.047 0.000 1.119 465 N CA 0.394 53.476 53.050 0.053 0.000 0.851 465 N CB 0.626 39.127 38.487 0.023 0.000 0.990 465 N HN 0.378 nan 8.380 nan 0.000 0.497 466 T N 0.688 115.254 114.554 0.020 0.000 2.799 466 T HA 0.549 4.899 4.350 0.001 0.000 0.286 466 T C 0.076 174.688 174.700 -0.147 0.000 0.973 466 T CA -0.615 61.393 62.100 -0.153 0.000 1.035 466 T CB 2.115 70.727 68.868 -0.426 0.000 0.932 466 T HN 0.068 nan 8.240 nan 0.000 0.469 467 A N 3.324 126.044 122.820 -0.167 0.000 2.249 467 A HA 0.631 4.952 4.320 0.001 0.000 0.314 467 A C -0.996 176.389 177.584 -0.332 0.000 1.290 467 A CA -0.641 51.250 52.037 -0.243 0.000 0.893 467 A CB -0.011 18.924 19.000 -0.108 0.000 1.165 467 A HN 0.801 nan 8.150 nan 0.000 0.530 468 Y N 1.257 121.564 120.300 0.011 0.000 2.313 468 Y HA 0.503 5.054 4.550 0.001 0.000 0.332 468 Y C 0.907 176.978 175.900 0.286 0.000 1.071 468 Y CA 0.191 58.354 58.100 0.105 0.000 1.169 468 Y CB 1.819 40.316 38.460 0.062 0.000 1.192 468 Y HN 0.566 nan 8.280 nan 0.000 0.487 469 T N 2.552 117.337 114.554 0.386 0.000 2.861 469 T HA 0.148 4.498 4.350 0.001 0.000 0.287 469 T C 0.763 175.497 174.700 0.056 0.000 1.003 469 T CA -0.796 61.407 62.100 0.171 0.000 0.977 469 T CB 1.597 70.491 68.868 0.042 0.000 0.996 469 T HN 0.801 nan 8.240 nan 0.000 0.448 470 E N 2.212 122.180 120.200 -0.387 0.000 2.216 470 E HA 0.035 4.386 4.350 0.001 0.000 0.192 470 E C 0.624 177.051 176.600 -0.287 0.000 0.988 470 E CA 0.677 56.777 56.400 -0.499 0.000 0.834 470 E CB 0.209 29.426 29.700 -0.804 0.000 0.772 470 E HN 0.709 nan 8.360 nan 0.000 0.479 471 I N -2.595 117.778 120.570 -0.329 0.000 3.206 471 I HA 0.363 4.533 4.170 0.001 0.000 0.313 471 I C -0.574 175.436 176.117 -0.178 0.000 1.103 471 I CA -1.359 59.734 61.300 -0.345 0.000 0.985 471 I CB 1.520 39.145 38.000 -0.624 0.000 1.240 471 I HN -0.319 nan 8.210 nan 0.000 0.464 472 Q N 2.206 121.919 119.800 -0.146 0.000 2.281 472 Q HA 0.377 4.718 4.340 0.001 0.000 0.267 472 Q C -0.842 175.110 176.000 -0.080 0.000 1.053 472 Q CA -0.151 55.599 55.803 -0.088 0.000 0.905 472 Q CB 0.809 29.505 28.738 -0.069 0.000 1.195 472 Q HN 0.429 nan 8.270 nan 0.000 0.398 473 L N 1.657 122.843 121.223 -0.060 0.000 2.472 473 L HA 0.156 4.496 4.340 0.001 0.000 0.260 473 L C 0.846 177.692 176.870 -0.039 0.000 1.209 473 L CA -0.394 54.417 54.840 -0.049 0.000 0.817 473 L CB 0.585 42.613 42.059 -0.051 0.000 1.106 473 L HN 0.698 nan 8.230 nan 0.000 0.479 474 S N -0.405 115.277 115.700 -0.031 0.000 2.617 474 S HA 0.040 4.511 4.470 0.001 0.000 0.259 474 S C 1.150 175.734 174.600 -0.025 0.000 1.301 474 S CA -0.216 57.970 58.200 -0.025 0.000 0.984 474 S CB 1.147 64.337 63.200 -0.018 0.000 0.954 474 S HN 0.716 nan 8.310 nan 0.000 0.572 475 S N -0.274 115.414 115.700 -0.021 0.000 2.402 475 S HA -0.136 4.335 4.470 0.001 0.000 0.229 475 S C 1.597 176.185 174.600 -0.020 0.000 1.021 475 S CA 1.073 59.260 58.200 -0.020 0.000 0.974 475 S CB -0.687 62.503 63.200 -0.017 0.000 0.800 475 S HN 0.792 nan 8.310 nan 0.000 0.484 476 E N 1.983 122.172 120.200 -0.019 0.000 2.072 476 E HA -0.078 4.272 4.350 0.001 0.000 0.190 476 E C 2.077 178.663 176.600 -0.024 0.000 0.982 476 E CA 1.495 57.884 56.400 -0.019 0.000 0.803 476 E CB -0.611 29.080 29.700 -0.015 0.000 0.755 476 E HN 0.531 nan 8.360 nan 0.000 0.453 477 V N -0.464 119.433 119.914 -0.028 0.000 2.358 477 V HA -0.185 3.935 4.120 0.001 0.000 0.246 477 V C 2.139 178.210 176.094 -0.039 0.000 1.047 477 V CA 1.903 64.181 62.300 -0.037 0.000 1.035 477 V CB -0.751 31.044 31.823 -0.046 0.000 0.658 477 V HN 0.068 nan 8.190 nan 0.000 0.452 478 K N 0.853 121.231 120.400 -0.036 0.000 2.032 478 K HA -0.184 4.137 4.320 0.001 0.000 0.209 478 K C 2.229 178.812 176.600 -0.028 0.000 1.048 478 K CA 2.036 58.303 56.287 -0.033 0.000 0.927 478 K CB -0.431 32.050 32.500 -0.031 0.000 0.712 478 K HN 0.468 nan 8.250 nan 0.000 0.441 479 N N 1.099 119.784 118.700 -0.024 0.000 2.043 479 N HA -0.168 4.572 4.740 0.001 0.000 0.193 479 N C 1.598 177.095 175.510 -0.021 0.000 1.037 479 N CA 1.377 54.414 53.050 -0.021 0.000 0.851 479 N CB -0.260 38.216 38.487 -0.018 0.000 1.027 479 N HN 0.285 nan 8.380 nan 0.000 0.422 480 E N 0.536 120.722 120.200 -0.024 0.000 2.070 480 E HA -0.157 4.194 4.350 0.001 0.000 0.197 480 E C 2.116 178.701 176.600 -0.026 0.000 1.004 480 E CA 0.788 57.173 56.400 -0.025 0.000 0.805 480 E CB -0.261 29.423 29.700 -0.028 0.000 0.744 480 E HN 0.306 nan 8.360 nan 0.000 0.451 481 L N 0.851 122.057 121.223 -0.029 0.000 2.046 481 L HA -0.204 4.136 4.340 0.001 0.000 0.208 481 L C 2.611 179.470 176.870 -0.019 0.000 1.077 481 L CA 0.941 55.766 54.840 -0.024 0.000 0.747 481 L CB -0.377 41.668 42.059 -0.023 0.000 0.896 481 L HN 0.058 nan 8.230 nan 0.000 0.432 482 S N -0.314 115.374 115.700 -0.020 0.000 2.374 482 S HA -0.216 4.255 4.470 0.001 0.000 0.227 482 S C 1.986 176.576 174.600 -0.016 0.000 1.037 482 S CA 1.314 59.504 58.200 -0.018 0.000 1.024 482 S CB -0.328 62.861 63.200 -0.018 0.000 0.861 482 S HN 0.372 nan 8.310 nan 0.000 0.456 483 R N 1.016 121.506 120.500 -0.017 0.000 2.159 483 R HA -0.008 4.332 4.340 0.001 0.000 0.237 483 R C 1.548 177.838 176.300 -0.018 0.000 1.131 483 R CA 0.980 57.070 56.100 -0.016 0.000 0.982 483 R CB -0.149 30.141 30.300 -0.017 0.000 0.868 483 R HN 0.345 nan 8.270 nan 0.000 0.453 484 K N -0.055 120.333 120.400 -0.021 0.000 2.387 484 K HA 0.103 4.424 4.320 0.001 0.000 0.198 484 K C 0.354 176.938 176.600 -0.026 0.000 1.022 484 K CA -0.063 56.209 56.287 -0.025 0.000 1.128 484 K CB 1.258 33.739 32.500 -0.032 0.000 0.853 484 K HN 0.064 nan 8.250 nan 0.000 0.523 485 G N 1.409 110.197 108.800 -0.020 0.000 2.522 485 G HA2 0.480 4.440 3.960 0.001 0.000 0.318 485 G HA3 0.480 4.440 3.960 0.001 0.000 0.318 485 G C -1.116 173.777 174.900 -0.011 0.000 1.192 485 G CA -0.434 44.657 45.100 -0.015 0.000 0.988 485 G HN -0.049 nan 8.290 nan 0.000 0.480 486 L N 3.006 124.225 121.223 -0.007 0.000 2.322 486 L HA 0.399 4.739 4.340 0.001 0.000 0.281 486 L C 0.046 176.913 176.870 -0.005 0.000 1.014 486 L CA -1.127 53.717 54.840 0.008 0.000 0.815 486 L CB 1.732 43.815 42.059 0.039 0.000 1.247 486 L HN 0.623 nan 8.230 nan 0.000 0.421 487 N N 2.538 121.226 118.700 -0.020 0.000 2.513 487 N HA 0.360 5.100 4.740 0.001 0.000 0.274 487 N C -0.840 174.624 175.510 -0.076 0.000 1.189 487 N CA -0.446 52.577 53.050 -0.045 0.000 0.975 487 N CB 1.767 40.222 38.487 -0.053 0.000 1.157 487 N HN 0.244 nan 8.380 nan 0.000 0.465 488 V N 1.080 120.949 119.914 -0.076 0.000 2.409 488 V HA 0.359 4.480 4.120 0.001 0.000 0.291 488 V C -0.177 175.862 176.094 -0.092 0.000 1.020 488 V CA -0.714 61.531 62.300 -0.090 0.000 0.848 488 V CB 1.061 32.848 31.823 -0.060 0.000 0.990 488 V HN 0.638 nan 8.190 nan 0.000 0.430 489 K N 3.789 124.115 120.400 -0.123 0.000 2.397 489 K HA 0.466 4.787 4.320 0.001 0.000 0.253 489 K C -0.607 176.008 176.600 0.024 0.000 0.932 489 K CA -0.857 55.399 56.287 -0.050 0.000 0.795 489 K CB 2.740 35.213 32.500 -0.045 0.000 1.159 489 K HN 0.536 nan 8.250 nan 0.000 0.424 490 K N 2.452 122.870 120.400 0.029 0.000 2.382 490 K HA 0.053 4.373 4.320 0.001 0.000 0.275 490 K C -0.667 175.982 176.600 0.082 0.000 1.009 490 K CA 0.062 56.381 56.287 0.054 0.000 0.970 490 K CB 0.614 33.118 32.500 0.006 0.000 0.934 490 K HN 0.326 nan 8.250 nan 0.000 0.479 491 K N 2.935 123.410 120.400 0.125 0.000 2.323 491 K HA 0.309 4.629 4.320 0.001 0.000 0.259 491 K C -1.764 174.838 176.600 0.003 0.000 0.947 491 K CA -0.706 55.548 56.287 -0.054 0.000 0.819 491 K CB 1.752 33.988 32.500 -0.440 0.000 1.109 491 K HN 0.286 nan 8.250 nan 0.000 0.429 492 V N 2.748 122.618 119.914 -0.074 0.000 2.407 492 V HA 0.691 4.811 4.120 0.001 0.000 0.291 492 V C -0.919 175.126 176.094 -0.081 0.000 1.018 492 V CA -0.738 61.548 62.300 -0.022 0.000 0.842 492 V CB 1.275 33.100 31.823 0.003 0.000 0.996 492 V HN 0.763 nan 8.190 nan 0.000 0.426 493 S N 5.382 121.051 115.700 -0.051 0.000 2.570 493 S HA 0.537 5.007 4.470 0.001 0.000 0.286 493 S C -3.079 171.563 174.600 0.070 0.000 1.143 493 S CA -0.767 57.415 58.200 -0.031 0.000 0.921 493 S CB 2.133 65.252 63.200 -0.134 0.000 1.108 493 S HN 0.524 nan 8.310 nan 0.000 0.456 494 P HA 0.282 nan 4.420 nan 0.000 0.260 494 P C 0.440 177.873 177.300 0.221 0.000 1.172 494 P CA 1.389 64.599 63.100 0.182 0.000 0.760 494 P CB 0.424 32.289 31.700 0.274 0.000 0.773 495 A N 2.591 125.531 122.820 0.200 0.000 3.021 495 A HA -0.296 4.025 4.320 0.001 0.000 0.257 495 A C 1.217 178.831 177.584 0.050 0.000 1.277 495 A CA 1.043 53.169 52.037 0.148 0.000 1.012 495 A CB -2.869 16.224 19.000 0.155 0.000 1.147 495 A HN 0.518 nan 8.150 nan 0.000 0.861 496 F N -0.859 119.009 119.950 -0.137 0.000 2.134 496 F HA 0.099 4.626 4.527 0.000 0.000 0.299 496 F C 1.434 176.999 175.800 -0.392 0.000 1.097 496 F CA 2.673 60.444 58.000 -0.382 0.000 1.264 496 F CB -0.080 38.517 39.000 -0.670 0.000 1.001 496 F HN 0.303 nan 8.300 nan 0.000 0.479 497 F N 0.457 120.477 119.950 0.116 0.000 2.653 497 F HA 0.435 4.962 4.527 0.000 0.000 0.304 497 F C 1.021 176.810 175.800 -0.018 0.000 1.092 497 F CA 0.351 58.382 58.000 0.052 0.000 1.279 497 F CB -0.006 39.083 39.000 0.148 0.000 1.044 497 F HN 0.143 nan 8.300 nan 0.000 0.564 498 G N 0.137 108.994 108.800 0.095 0.000 2.627 498 G HA2 0.246 4.206 3.960 0.001 0.000 0.214 498 G HA3 0.246 4.206 3.960 0.001 0.000 0.214 498 G C -0.034 174.906 174.900 0.066 0.000 1.331 498 G CA -0.502 44.620 45.100 0.036 0.000 0.891 498 G HN 0.797 nan 8.290 nan 0.000 0.539 499 G N -1.501 107.323 108.800 0.040 0.000 3.743 499 G HA2 0.628 4.589 3.960 0.001 0.000 0.289 499 G HA3 0.628 4.589 3.960 0.001 0.000 0.289 499 G C -0.531 174.392 174.900 0.039 0.000 2.097 499 G CA 0.469 45.602 45.100 0.054 0.000 0.624 499 G HN 1.452 nan 8.290 nan 0.000 0.402 500 V N 2.343 122.265 119.914 0.013 0.000 2.555 500 V HA 0.362 4.483 4.120 0.001 0.000 0.286 500 V C -0.201 175.903 176.094 0.016 0.000 1.044 500 V CA -0.102 62.185 62.300 -0.021 0.000 1.026 500 V CB 1.266 33.061 31.823 -0.047 0.000 0.981 500 V HN 0.585 nan 8.190 nan 0.000 0.480 501 Q N 3.196 123.018 119.800 0.038 0.000 2.356 501 Q HA 0.825 5.165 4.340 0.001 0.000 0.270 501 Q C -0.570 175.461 176.000 0.051 0.000 1.058 501 Q CA -0.422 55.439 55.803 0.095 0.000 0.802 501 Q CB 2.649 31.514 28.738 0.211 0.000 1.303 501 Q HN 0.881 nan 8.270 nan 0.000 0.444 502 A N 2.578 125.387 122.820 -0.017 0.000 2.572 502 A HA 0.853 5.174 4.320 0.001 0.000 0.295 502 A C -1.474 176.018 177.584 -0.154 0.000 1.072 502 A CA -0.545 51.434 52.037 -0.097 0.000 0.691 502 A CB 1.432 20.321 19.000 -0.185 0.000 1.291 502 A HN 0.576 nan 8.150 nan 0.000 0.404 503 L N 1.126 122.263 121.223 -0.143 0.000 2.370 503 L HA 0.689 5.029 4.340 0.001 0.000 0.266 503 L C -1.121 175.638 176.870 -0.185 0.000 1.002 503 L CA -0.582 54.148 54.840 -0.183 0.000 0.818 503 L CB 2.238 44.254 42.059 -0.072 0.000 1.325 503 L HN 0.641 nan 8.230 nan 0.000 0.418 504 I N 2.137 122.579 120.570 -0.213 0.000 2.478 504 I HA 0.339 4.509 4.170 0.001 0.000 0.287 504 I C -0.651 175.407 176.117 -0.098 0.000 1.042 504 I CA -0.524 60.682 61.300 -0.157 0.000 1.067 504 I CB 2.257 40.143 38.000 -0.190 0.000 1.233 504 I HN 0.466 nan 8.210 nan 0.000 0.431 505 K N 4.941 125.311 120.400 -0.050 0.000 2.235 505 K HA 0.242 4.562 4.320 0.001 0.000 0.266 505 K C -0.687 175.909 176.600 -0.007 0.000 0.980 505 K CA -0.575 55.699 56.287 -0.021 0.000 0.849 505 K CB 1.187 33.682 32.500 -0.008 0.000 1.098 505 K HN 0.460 nan 8.250 nan 0.000 0.445 506 D N 4.262 124.662 120.400 0.001 0.000 2.352 506 D HA 0.006 4.647 4.640 0.001 0.000 0.245 506 D C 0.375 176.681 176.300 0.010 0.000 1.224 506 D CA 0.128 54.133 54.000 0.010 0.000 0.879 506 D CB 1.065 41.873 40.800 0.014 0.000 1.057 506 D HN 0.554 nan 8.370 nan 0.000 0.491 507 E N 3.367 123.572 120.200 0.008 0.000 2.208 507 E HA -0.125 4.225 4.350 0.001 0.000 0.193 507 E C 1.649 178.254 176.600 0.007 0.000 0.988 507 E CA 0.405 56.810 56.400 0.007 0.000 0.828 507 E CB 0.299 30.003 29.700 0.006 0.000 0.763 507 E HN 0.537 nan 8.360 nan 0.000 0.478 508 R N 0.871 121.375 120.500 0.007 0.000 2.055 508 R HA -0.079 4.261 4.340 0.001 0.000 0.228 508 R C 1.247 177.552 176.300 0.009 0.000 1.143 508 R CA 1.494 57.598 56.100 0.007 0.000 0.945 508 R CB 0.172 30.476 30.300 0.005 0.000 0.841 508 R HN -0.049 nan 8.270 nan 0.000 0.429 509 D N -0.028 120.378 120.400 0.011 0.000 2.340 509 D HA -0.060 4.580 4.640 0.001 0.000 0.220 509 D C -0.413 175.897 176.300 0.016 0.000 1.039 509 D CA 0.260 54.268 54.000 0.013 0.000 0.866 509 D CB -0.217 40.592 40.800 0.015 0.000 0.913 509 D HN 0.383 nan 8.370 nan 0.000 0.523 510 N N 0.503 119.212 118.700 0.016 0.000 2.681 510 N HA -0.192 4.548 4.740 0.001 0.000 0.259 510 N C -1.387 174.138 175.510 0.024 0.000 1.066 510 N CA -0.107 52.953 53.050 0.018 0.000 0.717 510 N CB -0.685 37.812 38.487 0.017 0.000 0.885 510 N HN -0.111 nan 8.380 nan 0.000 0.547 511 V N 3.302 123.231 119.914 0.025 0.000 2.760 511 V HA 0.562 4.683 4.120 0.001 0.000 0.309 511 V C 0.271 176.382 176.094 0.028 0.000 1.077 511 V CA -0.654 61.667 62.300 0.035 0.000 0.910 511 V CB 2.056 33.901 31.823 0.036 0.000 1.008 511 V HN 0.198 nan 8.190 nan 0.000 0.424 512 I N 4.165 124.762 120.570 0.046 0.000 2.378 512 I HA 0.644 4.815 4.170 0.001 0.000 0.291 512 I C 0.424 176.550 176.117 0.014 0.000 0.992 512 I CA -0.083 61.230 61.300 0.022 0.000 1.154 512 I CB 2.219 40.251 38.000 0.053 0.000 1.315 512 I HN 0.857 nan 8.210 nan 0.000 0.448 513 T N 1.769 116.220 114.554 -0.172 0.000 2.773 513 T HA 0.949 5.299 4.350 0.001 0.000 0.278 513 T C -0.199 173.912 174.700 -0.981 0.000 1.011 513 T CA -0.907 60.868 62.100 -0.541 0.000 1.014 513 T CB 2.266 70.937 68.868 -0.329 0.000 1.293 513 T HN 0.784 nan 8.240 nan 0.000 0.554 514 G N -1.131 106.561 108.800 -1.847 0.000 2.550 514 G HA2 0.763 4.723 3.960 0.001 0.000 0.293 514 G HA3 0.763 4.723 3.960 0.001 0.000 0.293 514 G C -1.858 172.189 174.900 -1.422 0.000 1.402 514 G CA -0.467 43.721 45.100 -1.520 0.000 0.784 514 G HN 1.235 nan 8.290 nan 0.000 0.482 515 A N -1.466 120.922 122.820 -0.720 0.000 2.539 515 A HA 0.972 5.292 4.320 0.001 0.000 0.296 515 A C -0.234 177.360 177.584 0.016 0.000 1.073 515 A CA -0.019 51.865 52.037 -0.256 0.000 0.700 515 A CB 1.915 20.805 19.000 -0.184 0.000 1.296 515 A HN 2.142 nan 8.150 nan 0.000 0.405 516 G N 0.285 109.184 108.800 0.165 0.000 2.638 516 G HA2 0.526 4.486 3.960 0.001 0.000 0.302 516 G HA3 0.526 4.486 3.960 0.001 0.000 0.302 516 G C -1.647 173.315 174.900 0.103 0.000 1.365 516 G CA -0.356 44.841 45.100 0.162 0.000 0.987 516 G HN 0.566 nan 8.290 nan 0.000 0.495 517 D N 1.365 121.813 120.400 0.080 0.000 2.325 517 D HA 0.241 4.881 4.640 0.001 0.000 0.251 517 D C 1.624 177.962 176.300 0.062 0.000 1.196 517 D CA 0.217 54.252 54.000 0.058 0.000 0.866 517 D CB 1.491 42.324 40.800 0.054 0.000 1.101 517 D HN 0.391 nan 8.370 nan 0.000 0.476 518 G N 3.955 112.786 108.800 0.051 0.000 2.501 518 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 518 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 518 G C 1.542 176.475 174.900 0.055 0.000 1.114 518 G CA 0.308 45.437 45.100 0.048 0.000 0.757 518 G HN 0.508 nan 8.290 nan 0.000 0.559 519 R N -0.583 119.955 120.500 0.064 0.000 2.159 519 R HA 0.037 4.377 4.340 0.001 0.000 0.237 519 R C 1.549 177.894 176.300 0.075 0.000 1.131 519 R CA 0.813 56.961 56.100 0.081 0.000 0.982 519 R CB -0.017 30.345 30.300 0.104 0.000 0.868 519 R HN 0.061 nan 8.270 nan 0.000 0.453 520 R N -0.033 120.509 120.500 0.070 0.000 2.629 520 R HA 0.086 4.427 4.340 0.001 0.000 0.386 520 R C -0.320 176.014 176.300 0.057 0.000 1.071 520 R CA -0.172 55.968 56.100 0.066 0.000 1.104 520 R CB -0.526 29.821 30.300 0.078 0.000 1.370 520 R HN 0.314 nan 8.270 nan 0.000 0.574 521 N N 0.366 119.097 118.700 0.051 0.000 2.710 521 N HA -0.173 4.568 4.740 0.001 0.000 0.249 521 N C 0.121 175.664 175.510 0.054 0.000 1.059 521 N CA 0.429 53.505 53.050 0.044 0.000 0.720 521 N CB -0.331 38.175 38.487 0.033 0.000 0.983 521 N HN 0.386 nan 8.380 nan 0.000 0.544 522 G N 0.157 109.000 108.800 0.071 0.000 2.406 522 G HA2 0.429 4.389 3.960 0.001 0.000 0.251 522 G HA3 0.429 4.389 3.960 0.001 0.000 0.251 522 G C 0.249 175.214 174.900 0.110 0.000 1.271 522 G CA 0.586 45.742 45.100 0.094 0.000 0.859 522 G HN 0.504 nan 8.290 nan 0.000 0.540 523 T N -0.890 113.739 114.554 0.124 0.000 2.838 523 T HA 0.795 5.146 4.350 0.001 0.000 0.292 523 T C -0.846 173.999 174.700 0.242 0.000 1.113 523 T CA -1.034 61.142 62.100 0.126 0.000 1.008 523 T CB 2.075 70.946 68.868 0.005 0.000 1.259 523 T HN 1.210 nan 8.240 nan 0.000 0.520 524 W N -0.634 120.676 121.300 0.016 0.000 3.137 524 W HA 0.783 5.444 4.660 0.002 0.000 0.324 524 W C -2.222 174.304 176.519 0.011 0.000 1.253 524 W CA -1.099 56.257 57.345 0.017 0.000 1.183 524 W CB 1.125 30.596 29.460 0.018 0.000 1.424 524 W HN 0.858 nan 8.180 nan 0.000 0.566 525 K N 1.463 121.914 120.400 0.084 0.000 2.512 525 K HA 0.596 4.916 4.320 0.001 0.000 0.263 525 K C -0.649 176.085 176.600 0.224 0.000 0.966 525 K CA -0.548 55.666 56.287 -0.121 0.000 0.851 525 K CB 2.835 35.263 32.500 -0.121 0.000 1.395 525 K HN 0.587 nan 8.250 nan 0.000 0.440 526 S N -0.604 115.193 115.700 0.161 0.000 2.697 526 S HA 0.290 4.761 4.470 0.001 0.000 0.289 526 S C 0.339 174.994 174.600 0.091 0.000 1.149 526 S CA -0.745 57.575 58.200 0.200 0.000 0.850 526 S CB 1.211 64.603 63.200 0.320 0.000 1.151 526 S HN 0.783 nan 8.310 nan 0.000 0.491 527 N N 1.009 119.757 118.700 0.081 0.000 2.290 527 N HA -0.028 4.713 4.740 0.001 0.000 0.179 527 N C 0.535 176.074 175.510 0.049 0.000 1.016 527 N CA 0.569 53.647 53.050 0.048 0.000 0.871 527 N CB -1.153 37.358 38.487 0.040 0.000 0.987 527 N HN 0.815 nan 8.380 nan 0.000 0.431 528 K N 0.000 120.441 120.400 0.068 0.000 2.780 528 K HA 0.000 4.320 4.320 0.001 0.000 0.191 528 K CA 0.000 56.328 56.287 0.069 0.000 0.838 528 K CB 0.000 32.564 32.500 0.107 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543