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 2p3w_1_B DATA FIRST_RESID 350 DATA SEQUENCE GSHMKRFIGI RMRTITPSLV DEXXXXXXXX PEVSSGIYVQ EVAPNSPSQR DATA SEQUENCE GGIQDGDIIV KVNGRPLVDS SELQEAVLTE SPLLLEVRRG NDDLLFSIAP DATA SEQUENCE EVVMGGGFGR WV 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 350 G HA2 0.000 nan 3.960 nan 0.000 0.244 350 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 350 G C 0.000 174.920 174.900 0.033 0.000 0.946 350 G CA 0.000 45.112 45.100 0.020 0.000 0.502 351 S N -0.644 115.077 115.700 0.035 0.000 2.451 351 S HA 0.472 4.944 4.470 0.004 0.000 0.301 351 S C 0.033 174.677 174.600 0.073 0.000 1.116 351 S CA -0.676 57.560 58.200 0.059 0.000 1.093 351 S CB 0.527 63.755 63.200 0.047 0.000 1.017 351 S HN 0.761 nan 8.310 nan 0.000 0.482 352 H N 5.506 124.586 119.070 0.017 0.000 3.001 352 H HA 0.133 4.691 4.556 0.003 0.000 0.334 352 H C -0.697 174.645 175.328 0.024 0.000 1.034 352 H CA 0.531 56.592 56.048 0.021 0.000 1.420 352 H CB 0.369 30.146 29.762 0.025 0.000 1.405 352 H HN 0.501 nan 8.280 nan 0.000 0.593 353 M N 4.570 123.935 119.600 -0.392 0.000 2.321 353 M HA 0.213 4.695 4.480 0.004 0.000 0.315 353 M C -0.372 175.780 176.300 -0.247 0.000 1.052 353 M CA -0.972 54.222 55.300 -0.177 0.000 0.936 353 M CB 1.750 34.277 32.600 -0.121 0.000 1.639 353 M HN 0.472 nan 8.290 nan 0.000 0.433 354 K N 2.799 123.203 120.400 0.006 0.000 2.345 354 K HA 0.648 4.970 4.320 0.004 0.000 0.255 354 K C -1.293 175.319 176.600 0.020 0.000 0.934 354 K CA -0.301 56.014 56.287 0.047 0.000 0.801 354 K CB 1.744 34.343 32.500 0.164 0.000 1.137 354 K HN 0.650 nan 8.250 nan 0.000 0.424 355 R N 3.518 124.013 120.500 -0.008 0.000 2.534 355 R HA 0.594 4.936 4.340 0.004 0.000 0.301 355 R C -1.085 175.224 176.300 0.014 0.000 0.961 355 R CA -0.884 55.199 56.100 -0.027 0.000 0.871 355 R CB 1.129 31.397 30.300 -0.053 0.000 1.170 355 R HN 0.664 nan 8.270 nan 0.000 0.446 356 F N 0.383 120.208 119.950 -0.209 0.000 2.631 356 F HA 0.454 4.981 4.527 -0.000 0.000 0.308 356 F C 0.061 175.800 175.800 -0.102 0.000 1.097 356 F CA -1.196 56.684 58.000 -0.199 0.000 0.952 356 F CB 0.988 39.747 39.000 -0.402 0.000 1.307 356 F HN 0.486 nan 8.300 nan 0.000 0.450 357 I N -0.580 119.987 120.570 -0.004 0.000 4.181 357 I HA 0.634 4.806 4.170 0.004 0.000 0.331 357 I C 1.014 177.201 176.117 0.116 0.000 1.312 357 I CA 0.119 61.380 61.300 -0.064 0.000 1.146 357 I CB 0.824 38.790 38.000 -0.056 0.000 1.074 357 I HN 1.246 nan 8.210 nan 0.000 0.402 358 G N 3.375 112.377 108.800 0.337 0.000 2.165 358 G HA2 -0.188 3.774 3.960 0.004 0.000 0.226 358 G HA3 -0.188 3.774 3.960 0.004 0.000 0.226 358 G C -0.107 174.882 174.900 0.147 0.000 1.035 358 G CA 0.257 45.567 45.100 0.351 0.000 0.744 358 G HN 0.742 nan 8.290 nan 0.000 0.501 359 I N -3.071 117.546 120.570 0.079 0.000 2.608 359 I HA 0.840 5.013 4.170 0.004 0.000 0.295 359 I C -0.171 175.925 176.117 -0.034 0.000 1.049 359 I CA -1.788 59.506 61.300 -0.010 0.000 1.063 359 I CB 1.927 39.895 38.000 -0.052 0.000 1.248 359 I HN 0.056 nan 8.210 nan 0.000 0.424 360 R N 7.343 127.789 120.500 -0.089 0.000 2.207 360 R HA 0.591 4.934 4.340 0.004 0.000 0.334 360 R C -0.710 175.546 176.300 -0.073 0.000 1.013 360 R CA -0.587 55.451 56.100 -0.104 0.000 0.858 360 R CB 1.020 31.222 30.300 -0.165 0.000 1.094 360 R HN 0.928 nan 8.270 nan 0.000 0.457 361 M N 4.554 124.131 119.600 -0.037 0.000 2.456 361 M HA 0.563 5.045 4.480 0.004 0.000 0.324 361 M C -1.394 174.922 176.300 0.027 0.000 1.124 361 M CA -0.733 54.560 55.300 -0.011 0.000 0.959 361 M CB 2.139 34.735 32.600 -0.007 0.000 1.692 361 M HN 0.614 nan 8.290 nan 0.000 0.444 362 R N 1.491 122.035 120.500 0.074 0.000 2.673 362 R HA 0.543 4.885 4.340 0.004 0.000 0.281 362 R C -1.328 175.025 176.300 0.088 0.000 0.991 362 R CA -0.718 55.429 56.100 0.079 0.000 0.896 362 R CB 1.291 31.643 30.300 0.087 0.000 1.201 362 R HN 0.715 nan 8.270 nan 0.000 0.457 363 T N 3.592 118.177 114.554 0.052 0.000 2.902 363 T HA 0.090 4.442 4.350 0.004 0.000 0.301 363 T C 0.862 175.583 174.700 0.035 0.000 1.012 363 T CA -0.080 62.045 62.100 0.042 0.000 1.151 363 T CB 0.184 69.067 68.868 0.024 0.000 0.946 363 T HN 0.299 nan 8.240 nan 0.000 0.542 364 I N 4.863 125.455 120.570 0.037 0.000 2.533 364 I HA 0.142 4.314 4.170 0.004 0.000 0.284 364 I C 1.272 177.386 176.117 -0.004 0.000 1.109 364 I CA 0.215 61.522 61.300 0.011 0.000 1.412 364 I CB -0.216 37.798 38.000 0.023 0.000 1.396 364 I HN 0.768 nan 8.210 nan 0.000 0.543 365 T N 3.827 118.367 114.554 -0.023 0.000 2.916 365 T HA 0.449 4.801 4.350 0.004 0.000 0.292 365 T C -2.078 172.604 174.700 -0.030 0.000 1.055 365 T CA -1.882 60.206 62.100 -0.021 0.000 1.009 365 T CB 2.181 71.037 68.868 -0.020 0.000 1.118 365 T HN 0.162 nan 8.240 nan 0.000 0.497 366 P HA -0.218 nan 4.420 nan 0.000 0.218 366 P C 1.848 179.128 177.300 -0.033 0.000 1.154 366 P CA 1.960 65.045 63.100 -0.024 0.000 0.872 366 P CB -0.106 31.584 31.700 -0.017 0.000 0.790 367 S N -0.968 114.712 115.700 -0.034 0.000 2.368 367 S HA -0.135 4.337 4.470 0.004 0.000 0.224 367 S C 1.878 176.442 174.600 -0.060 0.000 1.029 367 S CA 0.961 59.137 58.200 -0.040 0.000 0.988 367 S CB -1.567 61.613 63.200 -0.033 0.000 0.838 367 S HN 0.017 nan 8.310 nan 0.000 0.462 368 L N 2.222 123.400 121.223 -0.075 0.000 2.083 368 L HA 0.049 4.391 4.340 0.004 0.000 0.209 368 L C 2.389 179.176 176.870 -0.138 0.000 1.083 368 L CA 1.261 56.025 54.840 -0.126 0.000 0.752 368 L CB -0.859 41.111 42.059 -0.149 0.000 0.899 368 L HN 0.207 nan 8.230 nan 0.000 0.433 369 V N -0.049 119.809 119.914 -0.094 0.000 2.332 369 V HA -0.316 3.806 4.120 0.004 0.000 0.248 369 V C 2.281 178.336 176.094 -0.066 0.000 1.055 369 V CA 1.973 64.228 62.300 -0.075 0.000 1.038 369 V CB -0.824 30.972 31.823 -0.044 0.000 0.651 369 V HN 0.446 nan 8.190 nan 0.000 0.450 370 D N -0.224 120.143 120.400 -0.055 0.000 2.158 370 D HA -0.114 4.529 4.640 0.004 0.000 0.197 370 D C 1.231 177.499 176.300 -0.053 0.000 0.995 370 D CA 0.939 54.913 54.000 -0.045 0.000 0.846 370 D CB -0.072 40.706 40.800 -0.037 0.000 0.941 370 D HN 0.633 nan 8.370 nan 0.000 0.456 381 E N 0.956 121.163 120.200 0.012 0.000 2.152 381 E HA 0.395 4.748 4.350 0.004 0.000 0.285 381 E C -0.505 176.102 176.600 0.013 0.000 1.043 381 E CA -0.594 55.812 56.400 0.009 0.000 0.839 381 E CB 1.511 31.213 29.700 0.003 0.000 1.069 381 E HN 0.115 nan 8.360 nan 0.000 0.399 382 V N 3.744 123.668 119.914 0.017 0.000 2.334 382 V HA 0.041 4.163 4.120 0.004 0.000 0.281 382 V C 0.922 177.025 176.094 0.015 0.000 1.016 382 V CA -0.362 61.952 62.300 0.022 0.000 0.832 382 V CB 1.281 33.127 31.823 0.038 0.000 0.999 382 V HN 0.766 nan 8.190 nan 0.000 0.439 383 S N 2.048 117.755 115.700 0.011 0.000 2.528 383 S HA 0.140 4.612 4.470 0.004 0.000 0.219 383 S C 0.741 175.346 174.600 0.008 0.000 0.985 383 S CA 0.216 58.419 58.200 0.005 0.000 0.914 383 S CB 0.272 63.474 63.200 0.003 0.000 0.776 383 S HN 0.653 nan 8.310 nan 0.000 0.526 384 S N -0.763 114.947 115.700 0.017 0.000 2.536 384 S HA 0.708 5.180 4.470 0.004 0.000 0.271 384 S C -0.286 174.333 174.600 0.031 0.000 1.134 384 S CA 0.196 58.408 58.200 0.020 0.000 0.897 384 S CB 1.149 64.359 63.200 0.016 0.000 1.094 384 S HN 1.227 nan 8.310 nan 0.000 0.473 385 G N 2.528 111.349 108.800 0.035 0.000 2.325 385 G HA2 0.163 4.126 3.960 0.004 0.000 0.285 385 G HA3 0.163 4.126 3.960 0.004 0.000 0.285 385 G C -1.983 172.951 174.900 0.057 0.000 1.303 385 G CA -0.580 44.547 45.100 0.045 0.000 0.970 385 G HN 0.865 nan 8.290 nan 0.000 0.490 386 I N 0.596 121.205 120.570 0.064 0.000 2.418 386 I HA 0.372 4.545 4.170 0.004 0.000 0.287 386 I C -0.781 175.401 176.117 0.108 0.000 1.008 386 I CA -0.771 60.573 61.300 0.074 0.000 1.104 386 I CB 1.883 39.906 38.000 0.038 0.000 1.264 386 I HN 0.566 nan 8.210 nan 0.000 0.438 387 Y N 6.970 127.266 120.300 -0.007 0.000 2.359 387 Y HA 0.342 4.894 4.550 0.005 0.000 0.334 387 Y C -0.169 175.720 175.900 -0.019 0.000 1.058 387 Y CA -0.374 57.720 58.100 -0.010 0.000 1.244 387 Y CB 1.026 39.480 38.460 -0.011 0.000 1.187 387 Y HN 0.242 nan 8.280 nan 0.000 0.510 388 V N 7.885 127.467 119.914 -0.552 0.000 2.372 388 V HA 0.039 4.161 4.120 0.004 0.000 0.261 388 V C 0.738 176.464 176.094 -0.615 0.000 1.055 388 V CA -0.151 61.885 62.300 -0.441 0.000 0.930 388 V CB 0.976 32.605 31.823 -0.322 0.000 1.031 388 V HN 0.828 nan 8.190 nan 0.000 0.479 389 Q N 2.794 122.404 119.800 -0.317 0.000 2.212 389 Q HA 0.165 4.507 4.340 0.004 0.000 0.199 389 Q C 0.674 176.590 176.000 -0.140 0.000 0.950 389 Q CA 0.781 56.481 55.803 -0.171 0.000 0.863 389 Q CB 0.718 29.452 28.738 -0.007 0.000 0.944 389 Q HN 0.861 nan 8.270 nan 0.000 0.465 390 E N -0.851 119.261 120.200 -0.146 0.000 2.354 390 E HA 0.334 4.687 4.350 0.004 0.000 0.283 390 E C -1.759 174.778 176.600 -0.106 0.000 0.938 390 E CA -0.299 56.029 56.400 -0.119 0.000 0.777 390 E CB 2.124 31.744 29.700 -0.133 0.000 1.222 390 E HN -0.207 nan 8.360 nan 0.000 0.423 391 V N 2.567 122.435 119.914 -0.077 0.000 2.407 391 V HA 0.594 4.717 4.120 0.004 0.000 0.291 391 V C 0.172 176.270 176.094 0.006 0.000 1.018 391 V CA -0.641 61.633 62.300 -0.044 0.000 0.842 391 V CB 1.173 32.957 31.823 -0.064 0.000 0.996 391 V HN 0.805 nan 8.190 nan 0.000 0.426 392 A N 7.698 130.557 122.820 0.065 0.000 2.462 392 A HA 0.505 4.827 4.320 0.004 0.000 0.243 392 A C -0.837 176.819 177.584 0.120 0.000 1.076 392 A CA -0.957 51.160 52.037 0.133 0.000 0.773 392 A CB 0.187 19.344 19.000 0.263 0.000 1.010 392 A HN 0.692 nan 8.150 nan 0.000 0.493 393 P HA -0.084 nan 4.420 nan 0.000 0.223 393 P C -0.126 177.228 177.300 0.090 0.000 1.151 393 P CA 1.065 64.213 63.100 0.080 0.000 0.787 393 P CB -0.061 31.680 31.700 0.068 0.000 0.788 394 N N 0.235 119.012 118.700 0.128 0.000 2.851 394 N HA 0.264 5.007 4.740 0.004 0.000 0.248 394 N C -0.717 174.922 175.510 0.215 0.000 1.221 394 N CA -0.304 52.828 53.050 0.136 0.000 0.847 394 N CB 0.877 39.435 38.487 0.119 0.000 1.150 394 N HN 0.051 nan 8.380 nan 0.000 0.507 395 S N -0.318 115.486 115.700 0.175 0.000 2.596 395 S HA 0.485 4.957 4.470 0.004 0.000 0.270 395 S C -2.553 172.083 174.600 0.060 0.000 1.155 395 S CA -1.271 57.055 58.200 0.210 0.000 0.827 395 S CB 2.267 65.628 63.200 0.267 0.000 1.130 395 S HN -0.083 nan 8.310 nan 0.000 0.467 396 P HA -0.073 nan 4.420 nan 0.000 0.216 396 P C 1.399 178.665 177.300 -0.056 0.000 1.153 396 P CA 1.623 64.673 63.100 -0.083 0.000 0.858 396 P CB -0.051 31.544 31.700 -0.177 0.000 0.789 397 S N -0.838 114.830 115.700 -0.053 0.000 2.368 397 S HA -0.193 4.279 4.470 0.004 0.000 0.224 397 S C 2.051 176.591 174.600 -0.100 0.000 1.029 397 S CA 1.335 59.474 58.200 -0.103 0.000 0.988 397 S CB -0.821 62.321 63.200 -0.096 0.000 0.838 397 S HN 0.168 nan 8.310 nan 0.000 0.462 398 Q N 1.826 121.606 119.800 -0.034 0.000 2.050 398 Q HA -0.014 4.328 4.340 0.004 0.000 0.202 398 Q C 2.046 178.041 176.000 -0.009 0.000 0.980 398 Q CA 1.627 57.418 55.803 -0.019 0.000 0.840 398 Q CB -0.284 28.466 28.738 0.022 0.000 0.898 398 Q HN 0.411 nan 8.270 nan 0.000 0.424 399 R N -1.038 119.464 120.500 0.004 0.000 2.120 399 R HA -0.053 4.289 4.340 0.004 0.000 0.234 399 R C 2.177 178.493 176.300 0.026 0.000 1.123 399 R CA 1.154 57.264 56.100 0.016 0.000 0.975 399 R CB -0.499 29.810 30.300 0.015 0.000 0.866 399 R HN 0.436 nan 8.270 nan 0.000 0.446 400 G N -0.958 107.849 108.800 0.012 0.000 2.623 400 G HA2 0.098 4.060 3.960 0.004 0.000 0.214 400 G HA3 0.098 4.060 3.960 0.004 0.000 0.214 400 G C 0.857 175.844 174.900 0.145 0.000 1.138 400 G CA 0.567 45.711 45.100 0.074 0.000 0.794 400 G HN 0.489 nan 8.290 nan 0.000 0.535 401 G N -0.437 108.369 108.800 0.011 0.000 2.148 401 G HA2 -0.219 3.743 3.960 0.004 0.000 0.203 401 G HA3 -0.219 3.743 3.960 0.004 0.000 0.203 401 G C 0.309 175.092 174.900 -0.194 0.000 0.993 401 G CA -0.114 45.023 45.100 0.062 0.000 0.661 401 G HN 0.404 nan 8.290 nan 0.000 0.518 402 I N 0.716 120.972 120.570 -0.524 0.000 2.696 402 I HA 0.343 4.515 4.170 0.004 0.000 0.284 402 I C 0.727 176.696 176.117 -0.247 0.000 1.129 402 I CA 0.334 61.282 61.300 -0.587 0.000 1.410 402 I CB 0.968 38.608 38.000 -0.600 0.000 1.399 402 I HN 0.203 nan 8.210 nan 0.000 0.579 403 Q N 3.446 123.137 119.800 -0.182 0.000 2.423 403 Q HA 0.289 4.632 4.340 0.004 0.000 0.278 403 Q C -1.407 174.515 176.000 -0.129 0.000 1.097 403 Q CA -1.085 54.654 55.803 -0.107 0.000 0.809 403 Q CB 2.125 30.835 28.738 -0.048 0.000 1.391 403 Q HN 0.441 nan 8.270 nan 0.000 0.428 404 D N 0.609 120.940 120.400 -0.114 0.000 2.583 404 D HA 0.155 4.797 4.640 0.004 0.000 0.232 404 D C 1.088 177.294 176.300 -0.157 0.000 1.128 404 D CA 2.093 56.005 54.000 -0.148 0.000 0.859 404 D CB 0.541 41.287 40.800 -0.090 0.000 1.169 404 D HN 0.826 nan 8.370 nan 0.000 0.481 405 G N 2.095 110.706 108.800 -0.315 0.000 2.195 405 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 405 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 405 G C 0.091 174.884 174.900 -0.178 0.000 0.984 405 G CA -0.101 44.842 45.100 -0.262 0.000 0.633 405 G HN 0.539 nan 8.290 nan 0.000 0.525 406 D N 0.319 120.605 120.400 -0.189 0.000 2.423 406 D HA 0.433 5.075 4.640 0.004 0.000 0.238 406 D C 0.885 177.136 176.300 -0.082 0.000 1.142 406 D CA 0.421 54.368 54.000 -0.088 0.000 0.884 406 D CB 0.710 41.454 40.800 -0.092 0.000 1.199 406 D HN 0.358 nan 8.370 nan 0.000 0.438 407 I N 2.625 123.212 120.570 0.028 0.000 2.362 407 I HA 0.256 4.428 4.170 0.004 0.000 0.289 407 I C 0.109 176.257 176.117 0.052 0.000 0.994 407 I CA -0.677 60.663 61.300 0.068 0.000 1.158 407 I CB 1.203 39.276 38.000 0.122 0.000 1.315 407 I HN 0.078 nan 8.210 nan 0.000 0.451 408 I N 6.969 127.560 120.570 0.035 0.000 2.352 408 I HA 0.079 4.251 4.170 0.004 0.000 0.290 408 I C 1.146 177.290 176.117 0.045 0.000 1.036 408 I CA -0.162 61.161 61.300 0.039 0.000 1.336 408 I CB 1.221 39.231 38.000 0.017 0.000 1.407 408 I HN 0.514 nan 8.210 nan 0.000 0.497 409 V N 2.147 122.089 119.914 0.047 0.000 3.635 409 V HA 0.353 4.475 4.120 0.004 0.000 0.266 409 V C 0.555 176.668 176.094 0.032 0.000 1.316 409 V CA 0.331 62.654 62.300 0.039 0.000 1.060 409 V CB -0.330 31.516 31.823 0.038 0.000 0.820 409 V HN 0.656 nan 8.190 nan 0.000 0.447 410 K N -0.019 120.401 120.400 0.034 0.000 2.532 410 K HA 0.719 5.041 4.320 0.004 0.000 0.265 410 K C -1.971 174.647 176.600 0.030 0.000 0.948 410 K CA -0.563 55.740 56.287 0.027 0.000 0.842 410 K CB 3.389 35.903 32.500 0.023 0.000 1.392 410 K HN -0.019 nan 8.250 nan 0.000 0.436 411 V N 3.093 123.020 119.914 0.022 0.000 2.483 411 V HA 0.271 4.393 4.120 0.004 0.000 0.297 411 V C -0.811 175.292 176.094 0.014 0.000 1.027 411 V CA -0.416 61.896 62.300 0.020 0.000 0.855 411 V CB 1.083 32.915 31.823 0.015 0.000 0.995 411 V HN 0.846 nan 8.190 nan 0.000 0.424 412 N N 4.999 123.708 118.700 0.015 0.000 2.716 412 N HA -0.204 4.539 4.740 0.004 0.000 0.250 412 N C 1.108 176.622 175.510 0.007 0.000 1.033 412 N CA 1.797 54.852 53.050 0.009 0.000 0.727 412 N CB -1.225 37.265 38.487 0.005 0.000 0.950 412 N HN 1.772 nan 8.380 nan 0.000 0.541 413 G N -1.390 107.415 108.800 0.009 0.000 2.205 413 G HA2 -0.373 3.589 3.960 0.004 0.000 0.261 413 G HA3 -0.373 3.589 3.960 0.004 0.000 0.261 413 G C 0.121 175.026 174.900 0.008 0.000 0.980 413 G CA 0.583 45.687 45.100 0.007 0.000 0.632 413 G HN 0.575 nan 8.290 nan 0.000 0.533 414 R N 1.416 121.922 120.500 0.009 0.000 2.368 414 R HA 0.457 4.799 4.340 0.004 0.000 0.302 414 R C -2.440 173.867 176.300 0.012 0.000 1.002 414 R CA -1.771 54.334 56.100 0.009 0.000 0.929 414 R CB 1.453 31.758 30.300 0.007 0.000 1.073 414 R HN 0.156 nan 8.270 nan 0.000 0.464 415 P HA 0.056 nan 4.420 nan 0.000 0.271 415 P C -0.696 176.613 177.300 0.014 0.000 1.216 415 P CA 0.048 63.156 63.100 0.014 0.000 0.776 415 P CB 0.801 32.508 31.700 0.012 0.000 0.881 416 L N 3.600 124.834 121.223 0.018 0.000 2.287 416 L HA 0.231 4.573 4.340 0.004 0.000 0.287 416 L C 1.485 178.367 176.870 0.020 0.000 1.022 416 L CA -0.535 54.316 54.840 0.018 0.000 0.814 416 L CB 1.791 43.863 42.059 0.021 0.000 1.217 416 L HN 0.230 nan 8.230 nan 0.000 0.420 417 V N -1.423 118.502 119.914 0.017 0.000 3.570 417 V HA 0.335 4.457 4.120 0.004 0.000 0.257 417 V C 0.092 176.196 176.094 0.018 0.000 1.272 417 V CA 0.216 62.526 62.300 0.017 0.000 1.079 417 V CB 0.706 32.536 31.823 0.013 0.000 0.829 417 V HN 0.723 nan 8.190 nan 0.000 0.454 418 D N -0.377 120.034 120.400 0.017 0.000 2.732 418 D HA 0.469 5.111 4.640 0.004 0.000 0.229 418 D C 1.174 177.485 176.300 0.018 0.000 1.152 418 D CA 0.397 54.407 54.000 0.017 0.000 0.854 418 D CB 2.437 43.245 40.800 0.013 0.000 1.590 418 D HN 0.101 nan 8.370 nan 0.000 0.468 419 S N 1.104 116.816 115.700 0.020 0.000 2.383 419 S HA -0.247 4.225 4.470 0.004 0.000 0.229 419 S C 1.984 176.594 174.600 0.017 0.000 1.030 419 S CA 1.603 59.815 58.200 0.020 0.000 1.002 419 S CB -0.682 62.531 63.200 0.022 0.000 0.829 419 S HN 0.517 nan 8.310 nan 0.000 0.467 420 S N 2.200 117.909 115.700 0.015 0.000 2.402 420 S HA -0.215 4.257 4.470 0.004 0.000 0.233 420 S C 1.723 176.330 174.600 0.012 0.000 1.030 420 S CA 1.321 59.529 58.200 0.014 0.000 1.003 420 S CB -0.762 62.446 63.200 0.013 0.000 0.813 420 S HN 0.735 nan 8.310 nan 0.000 0.477 421 E N 0.664 120.871 120.200 0.011 0.000 2.106 421 E HA -0.049 4.303 4.350 0.004 0.000 0.192 421 E C 2.028 178.633 176.600 0.009 0.000 0.984 421 E CA 1.121 57.527 56.400 0.010 0.000 0.806 421 E CB -0.282 29.424 29.700 0.010 0.000 0.750 421 E HN 0.448 nan 8.360 nan 0.000 0.458 422 L N 1.137 122.366 121.223 0.010 0.000 2.072 422 L HA -0.160 4.182 4.340 0.004 0.000 0.205 422 L C 2.382 179.257 176.870 0.007 0.000 1.079 422 L CA 1.708 56.553 54.840 0.008 0.000 0.752 422 L CB -0.447 41.617 42.059 0.008 0.000 0.906 422 L HN -0.012 nan 8.230 nan 0.000 0.436 423 Q N -0.048 119.759 119.800 0.011 0.000 2.077 423 Q HA -0.301 4.041 4.340 0.004 0.000 0.206 423 Q C 2.180 178.184 176.000 0.007 0.000 0.989 423 Q CA 2.323 58.133 55.803 0.013 0.000 0.853 423 Q CB -0.277 28.472 28.738 0.018 0.000 0.907 423 Q HN 0.589 nan 8.270 nan 0.000 0.418 424 E N -0.471 119.732 120.200 0.005 0.000 2.072 424 E HA -0.116 4.236 4.350 0.004 0.000 0.191 424 E C 1.732 178.330 176.600 -0.003 0.000 0.985 424 E CA 1.521 57.922 56.400 0.001 0.000 0.801 424 E CB -0.616 29.086 29.700 0.002 0.000 0.750 424 E HN 0.431 nan 8.360 nan 0.000 0.452 425 A N 0.170 122.989 122.820 -0.002 0.000 1.883 425 A HA -0.170 4.152 4.320 0.004 0.000 0.217 425 A C 2.517 180.094 177.584 -0.012 0.000 1.186 425 A CA 1.816 53.849 52.037 -0.006 0.000 0.624 425 A CB -0.924 18.074 19.000 -0.003 0.000 0.822 425 A HN 0.209 nan 8.150 nan 0.000 0.444 426 V N 0.156 120.063 119.914 -0.012 0.000 2.490 426 V HA -0.238 3.884 4.120 0.004 0.000 0.250 426 V C 2.459 178.537 176.094 -0.026 0.000 1.061 426 V CA 1.820 64.107 62.300 -0.022 0.000 1.064 426 V CB -0.670 31.146 31.823 -0.013 0.000 0.670 426 V HN 0.560 nan 8.190 nan 0.000 0.461 427 L N 0.268 121.481 121.223 -0.018 0.000 2.217 427 L HA -0.073 4.269 4.340 0.004 0.000 0.211 427 L C 2.413 179.268 176.870 -0.025 0.000 1.107 427 L CA 1.912 56.738 54.840 -0.022 0.000 0.783 427 L CB -0.609 41.441 42.059 -0.016 0.000 0.919 427 L HN 0.622 nan 8.230 nan 0.000 0.442 428 T N -5.222 109.320 114.554 -0.020 0.000 2.955 428 T HA 0.191 4.544 4.350 0.004 0.000 0.251 428 T C 0.612 175.301 174.700 -0.019 0.000 1.002 428 T CA -0.310 61.779 62.100 -0.018 0.000 0.970 428 T CB 0.477 69.337 68.868 -0.013 0.000 1.091 428 T HN 0.135 nan 8.240 nan 0.000 0.495 429 E N 0.761 120.949 120.200 -0.020 0.000 2.277 429 E HA 0.694 5.046 4.350 0.004 0.000 0.266 429 E C -1.453 175.132 176.600 -0.025 0.000 0.901 429 E CA -0.858 55.531 56.400 -0.019 0.000 0.782 429 E CB 2.233 31.925 29.700 -0.013 0.000 1.228 429 E HN 0.145 nan 8.360 nan 0.000 0.424 430 S N 1.866 117.551 115.700 -0.024 0.000 2.584 430 S HA 0.386 4.858 4.470 0.004 0.000 0.280 430 S C -2.593 171.994 174.600 -0.022 0.000 1.162 430 S CA -1.117 57.066 58.200 -0.029 0.000 0.951 430 S CB 0.864 64.042 63.200 -0.037 0.000 1.108 430 S HN 0.460 nan 8.310 nan 0.000 0.464 431 P HA 0.485 nan 4.420 nan 0.000 0.279 431 P C -1.114 176.179 177.300 -0.012 0.000 1.282 431 P CA -0.685 62.403 63.100 -0.020 0.000 0.788 431 P CB 0.462 32.154 31.700 -0.013 0.000 1.139 432 L N 0.413 121.631 121.223 -0.007 0.000 2.287 432 L HA 0.357 4.699 4.340 0.004 0.000 0.287 432 L C 0.211 177.096 176.870 0.025 0.000 1.022 432 L CA -0.793 54.050 54.840 0.004 0.000 0.814 432 L CB 0.986 43.044 42.059 -0.002 0.000 1.217 432 L HN 0.222 nan 8.230 nan 0.000 0.420 433 L N 5.639 126.878 121.223 0.026 0.000 2.385 433 L HA 0.305 4.647 4.340 0.004 0.000 0.285 433 L C -0.299 176.604 176.870 0.054 0.000 1.125 433 L CA -0.022 54.842 54.840 0.039 0.000 0.890 433 L CB 0.110 42.181 42.059 0.020 0.000 1.251 433 L HN 0.445 nan 8.230 nan 0.000 0.445 434 L N 3.852 125.132 121.223 0.096 0.000 2.264 434 L HA 0.349 4.691 4.340 0.004 0.000 0.289 434 L C 0.376 177.340 176.870 0.157 0.000 1.044 434 L CA -0.252 54.656 54.840 0.113 0.000 0.807 434 L CB 1.460 43.587 42.059 0.113 0.000 1.192 434 L HN 0.548 nan 8.230 nan 0.000 0.425 435 E N 3.246 123.507 120.200 0.101 0.000 2.167 435 E HA 0.406 4.759 4.350 0.004 0.000 0.284 435 E C -1.376 175.293 176.600 0.114 0.000 1.016 435 E CA -0.500 55.951 56.400 0.086 0.000 0.817 435 E CB 1.472 31.199 29.700 0.044 0.000 1.080 435 E HN 0.303 nan 8.360 nan 0.000 0.397 436 V N 5.686 125.692 119.914 0.152 0.000 2.604 436 V HA 0.394 4.517 4.120 0.004 0.000 0.305 436 V C -0.226 175.935 176.094 0.112 0.000 1.043 436 V CA -0.882 61.518 62.300 0.166 0.000 0.888 436 V CB 1.841 33.859 31.823 0.325 0.000 0.995 436 V HN 0.675 nan 8.190 nan 0.000 0.429 437 R N 4.077 124.629 120.500 0.086 0.000 2.229 437 R HA 0.473 4.815 4.340 0.004 0.000 0.328 437 R C -0.218 176.127 176.300 0.075 0.000 1.009 437 R CA -0.480 55.662 56.100 0.069 0.000 0.864 437 R CB 1.214 31.549 30.300 0.059 0.000 1.085 437 R HN 0.592 nan 8.270 nan 0.000 0.453 438 R N 2.131 122.673 120.500 0.070 0.000 2.443 438 R HA 0.257 4.599 4.340 0.004 0.000 0.287 438 R C 0.335 176.666 176.300 0.052 0.000 1.425 438 R CA 0.389 56.529 56.100 0.067 0.000 1.300 438 R CB 0.501 30.851 30.300 0.083 0.000 1.129 438 R HN 0.899 nan 8.270 nan 0.000 0.577 439 G N 3.313 112.143 108.800 0.051 0.000 2.565 439 G HA2 -0.396 3.566 3.960 0.004 0.000 0.295 439 G HA3 -0.396 3.566 3.960 0.004 0.000 0.295 439 G C 0.319 175.239 174.900 0.033 0.000 1.165 439 G CA 0.318 45.443 45.100 0.040 0.000 0.977 439 G HN 0.611 nan 8.290 nan 0.000 0.546 440 N N 2.645 121.360 118.700 0.026 0.000 2.322 440 N HA 0.146 4.888 4.740 0.004 0.000 0.194 440 N C -0.433 175.087 175.510 0.017 0.000 1.126 440 N CA 0.629 53.691 53.050 0.020 0.000 0.845 440 N CB 0.185 38.681 38.487 0.015 0.000 0.976 440 N HN 0.514 nan 8.380 nan 0.000 0.475 441 D N 0.594 121.007 120.400 0.021 0.000 2.175 441 D HA 0.174 4.816 4.640 0.004 0.000 0.248 441 D C -0.607 175.703 176.300 0.018 0.000 1.047 441 D CA -0.095 53.914 54.000 0.015 0.000 0.883 441 D CB 1.813 42.623 40.800 0.016 0.000 1.180 441 D HN -0.021 nan 8.370 nan 0.000 0.438 442 D N 0.970 121.371 120.400 0.002 0.000 2.278 442 D HA 0.516 5.159 4.640 0.004 0.000 0.245 442 D C -1.039 175.239 176.300 -0.036 0.000 1.052 442 D CA -0.402 53.598 54.000 -0.000 0.000 0.834 442 D CB 0.969 41.767 40.800 -0.003 0.000 1.194 442 D HN 0.140 nan 8.370 nan 0.000 0.481 443 L N 2.930 124.125 121.223 -0.047 0.000 2.388 443 L HA 0.560 4.902 4.340 0.004 0.000 0.264 443 L C -1.282 175.448 176.870 -0.232 0.000 0.998 443 L CA -1.226 53.497 54.840 -0.195 0.000 0.817 443 L CB 1.901 43.802 42.059 -0.264 0.000 1.338 443 L HN 0.318 nan 8.230 nan 0.000 0.414 444 L N 1.941 122.947 121.223 -0.363 0.000 2.341 444 L HA 0.654 4.996 4.340 0.004 0.000 0.278 444 L C -1.385 175.218 176.870 -0.445 0.000 1.005 444 L CA 0.138 54.826 54.840 -0.253 0.000 0.818 444 L CB 1.194 43.173 42.059 -0.133 0.000 1.259 444 L HN 0.242 nan 8.230 nan 0.000 0.418 445 F N 2.242 122.186 119.950 -0.010 0.000 2.522 445 F HA 0.548 5.077 4.527 0.004 0.000 0.324 445 F C 0.388 176.179 175.800 -0.015 0.000 1.077 445 F CA -0.593 57.399 58.000 -0.012 0.000 0.944 445 F CB 2.252 41.244 39.000 -0.014 0.000 1.175 445 F HN 0.405 nan 8.300 nan 0.000 0.468 446 S N 4.017 119.817 115.700 0.165 0.000 2.532 446 S HA 0.614 5.086 4.470 0.004 0.000 0.318 446 S C -1.036 173.608 174.600 0.073 0.000 1.083 446 S CA -0.536 57.716 58.200 0.086 0.000 1.131 446 S CB -0.333 62.892 63.200 0.041 0.000 0.973 446 S HN 0.397 nan 8.310 nan 0.000 0.468 447 I N 4.371 124.968 120.570 0.046 0.000 2.382 447 I HA 0.413 4.585 4.170 0.004 0.000 0.285 447 I C 0.405 176.503 176.117 -0.033 0.000 1.007 447 I CA -0.767 60.534 61.300 0.000 0.000 1.142 447 I CB 0.796 38.783 38.000 -0.023 0.000 1.289 447 I HN 0.669 nan 8.210 nan 0.000 0.453 448 A N 9.121 131.910 122.820 -0.052 0.000 2.276 448 A HA 0.679 5.002 4.320 0.004 0.000 0.300 448 A C -2.365 175.141 177.584 -0.131 0.000 1.235 448 A CA -1.258 50.735 52.037 -0.073 0.000 0.867 448 A CB -0.114 18.849 19.000 -0.062 0.000 1.137 448 A HN 0.412 nan 8.150 nan 0.000 0.527 449 P HA 0.154 nan 4.420 nan 0.000 0.265 449 P C -0.183 176.949 177.300 -0.280 0.000 1.193 449 P CA 0.113 63.080 63.100 -0.222 0.000 0.765 449 P CB 0.557 32.164 31.700 -0.154 0.000 0.823 450 E N 2.567 122.459 120.200 -0.513 0.000 2.338 450 E HA 0.237 4.589 4.350 0.004 0.000 0.272 450 E C -1.013 175.407 176.600 -0.301 0.000 1.029 450 E CA -0.194 55.920 56.400 -0.476 0.000 0.872 450 E CB 0.353 29.537 29.700 -0.860 0.000 1.015 450 E HN 0.077 nan 8.360 nan 0.000 0.417 451 V N 5.114 124.959 119.914 -0.116 0.000 2.417 451 V HA 0.399 4.521 4.120 0.004 0.000 0.291 451 V C -0.544 175.580 176.094 0.050 0.000 1.024 451 V CA -0.899 61.385 62.300 -0.027 0.000 0.861 451 V CB 1.599 33.404 31.823 -0.029 0.000 0.985 451 V HN 0.494 nan 8.190 nan 0.000 0.436 452 V N 6.116 126.093 119.914 0.106 0.000 2.495 452 V HA 0.552 4.674 4.120 0.004 0.000 0.298 452 V C -0.124 176.051 176.094 0.135 0.000 1.031 452 V CA -0.484 61.906 62.300 0.149 0.000 0.871 452 V CB 1.778 33.744 31.823 0.238 0.000 0.988 452 V HN 0.857 nan 8.190 nan 0.000 0.432 453 M N 2.982 122.650 119.600 0.113 0.000 2.436 453 M HA 0.663 5.145 4.480 0.004 0.000 0.331 453 M C 0.952 177.321 176.300 0.117 0.000 1.135 453 M CA -0.053 55.312 55.300 0.108 0.000 0.987 453 M CB 1.813 34.453 32.600 0.067 0.000 1.687 453 M HN 0.906 nan 8.290 nan 0.000 0.445 454 G N 0.908 109.794 108.800 0.143 0.000 2.132 454 G HA2 -0.066 3.897 3.960 0.004 0.000 0.234 454 G HA3 -0.066 3.897 3.960 0.004 0.000 0.234 454 G C 0.700 175.626 174.900 0.043 0.000 0.989 454 G CA 0.230 45.386 45.100 0.094 0.000 0.676 454 G HN 1.563 nan 8.290 nan 0.000 0.522 455 G N -1.508 107.315 108.800 0.039 0.000 2.176 455 G HA2 0.087 4.049 3.960 0.004 0.000 0.253 455 G HA3 0.087 4.049 3.960 0.004 0.000 0.253 455 G C 1.925 176.805 174.900 -0.034 0.000 0.979 455 G CA 1.155 46.181 45.100 -0.124 0.000 0.641 455 G HN 1.948 nan 8.290 nan 0.000 0.530 456 G N -0.066 108.757 108.800 0.039 0.000 2.498 456 G HA2 0.072 4.034 3.960 0.004 0.000 0.219 456 G HA3 0.072 4.034 3.960 0.004 0.000 0.219 456 G C 1.339 176.262 174.900 0.039 0.000 1.119 456 G CA 1.460 46.579 45.100 0.033 0.000 0.766 456 G HN 0.682 nan 8.290 nan 0.000 0.552 457 F N 1.718 121.619 119.950 -0.081 0.000 2.367 457 F HA 0.264 4.792 4.527 0.002 0.000 0.298 457 F C 1.946 177.609 175.800 -0.229 0.000 1.094 457 F CA 0.968 58.868 58.000 -0.165 0.000 1.409 457 F CB -0.006 38.901 39.000 -0.154 0.000 1.064 457 F HN 0.379 nan 8.300 nan 0.000 0.528 458 G N 1.163 109.882 108.800 -0.135 0.000 2.566 458 G HA2 -0.344 3.619 3.960 0.004 0.000 0.280 458 G HA3 -0.344 3.619 3.960 0.004 0.000 0.280 458 G C -0.150 174.644 174.900 -0.177 0.000 1.225 458 G CA 0.316 45.286 45.100 -0.216 0.000 0.966 458 G HN 0.757 nan 8.290 nan 0.000 0.560 459 R N -1.506 118.831 120.500 -0.272 0.000 2.594 459 R HA 0.449 4.791 4.340 0.004 0.000 0.265 459 R C -1.307 174.873 176.300 -0.200 0.000 1.070 459 R CA -0.933 55.089 56.100 -0.129 0.000 0.909 459 R CB 0.588 30.880 30.300 -0.012 0.000 1.243 459 R HN 0.673 nan 8.270 nan 0.000 0.455 460 W N 2.982 124.243 121.300 -0.064 0.000 2.190 460 W HA 0.465 5.128 4.660 0.005 0.000 0.330 460 W C 0.167 176.664 176.519 -0.038 0.000 1.299 460 W CA 0.174 57.479 57.345 -0.065 0.000 1.215 460 W CB 1.318 30.761 29.460 -0.028 0.000 1.147 460 W HN 0.312 nan 8.180 nan 0.000 0.563 461 V N 0.000 120.066 119.914 0.253 0.000 2.409 461 V HA 0.000 4.122 4.120 0.004 0.000 0.244 461 V CA 0.000 62.384 62.300 0.140 0.000 1.235 461 V CB 0.000 31.858 31.823 0.058 0.000 1.184 461 V HN 0.000 nan 8.190 nan 0.000 0.556