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 3kjn_1_B DATA FIRST_RESID 390 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCPRGDDI DATA SEQUENCE LTILTEVNYE VSNKDDKKNM GKQMPQPTFT LRKKLVFPSD 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.633 174.700 -0.112 0.000 1.109 390 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 390 T CB 0.000 68.752 68.868 -0.194 0.000 0.612 391 R N 0.238 120.627 120.500 -0.185 0.000 2.486 391 R HA 0.789 5.129 4.340 -0.000 0.000 0.286 391 R C -1.233 174.880 176.300 -0.311 0.000 0.999 391 R CA -0.702 55.331 56.100 -0.112 0.000 0.993 391 R CB 0.164 30.435 30.300 -0.047 0.000 1.084 391 R HN 0.692 nan 8.270 nan 0.000 0.487 392 Y N 1.020 121.328 120.300 0.013 0.000 2.429 392 Y HA 0.674 5.224 4.550 -0.000 0.000 0.342 392 Y C 0.641 176.552 175.900 0.019 0.000 1.004 392 Y CA -0.982 57.128 58.100 0.016 0.000 1.075 392 Y CB 1.988 40.457 38.460 0.015 0.000 1.214 392 Y HN 0.802 nan 8.280 nan 0.000 0.455 393 I N -0.243 120.419 120.570 0.153 0.000 3.108 393 I HA 0.809 4.979 4.170 -0.000 0.000 0.312 393 I C -2.719 173.467 176.117 0.115 0.000 1.095 393 I CA -2.780 58.584 61.300 0.107 0.000 1.000 393 I CB 1.588 39.628 38.000 0.067 0.000 1.229 393 I HN 0.305 nan 8.210 nan 0.000 0.454 394 P HA 0.124 nan 4.420 nan 0.000 0.269 394 P C -0.118 177.244 177.300 0.103 0.000 1.209 394 P CA 0.033 63.185 63.100 0.087 0.000 0.776 394 P CB 0.588 32.330 31.700 0.070 0.000 0.876 395 D N 1.421 121.878 120.400 0.096 0.000 2.158 395 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 395 D C 0.655 177.049 176.300 0.158 0.000 0.995 395 D CA 1.481 55.546 54.000 0.109 0.000 0.846 395 D CB 0.118 40.964 40.800 0.077 0.000 0.941 395 D HN 0.514 nan 8.370 nan 0.000 0.456 396 E N -0.488 119.791 120.200 0.132 0.000 2.451 396 E HA 0.329 4.679 4.350 -0.000 0.000 0.194 396 E C 0.027 176.801 176.600 0.291 0.000 1.027 396 E CA -0.411 56.084 56.400 0.158 0.000 0.914 396 E CB 0.764 30.442 29.700 -0.037 0.000 1.054 396 E HN 0.238 nan 8.360 nan 0.000 0.461 397 A N 1.546 124.515 122.820 0.248 0.000 2.366 397 A HA 0.105 4.425 4.320 -0.000 0.000 0.249 397 A C 0.304 178.035 177.584 0.245 0.000 1.084 397 A CA -0.095 52.069 52.037 0.213 0.000 0.794 397 A CB 0.220 19.297 19.000 0.127 0.000 1.034 397 A HN 0.351 nan 8.150 nan 0.000 0.491 398 D N -1.732 118.774 120.400 0.178 0.000 3.017 398 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 398 D C -0.756 175.539 176.300 -0.007 0.000 1.141 398 D CA 1.221 55.262 54.000 0.068 0.000 0.848 398 D CB -1.816 38.971 40.800 -0.021 0.000 1.102 398 D HN 0.371 nan 8.370 nan 0.000 0.427 399 F N 0.125 120.129 119.950 0.090 0.000 2.397 399 F HA 0.557 5.084 4.527 -0.000 0.000 0.331 399 F C 0.551 176.434 175.800 0.139 0.000 1.090 399 F CA -0.907 57.151 58.000 0.097 0.000 1.065 399 F CB 1.286 40.333 39.000 0.079 0.000 1.184 399 F HN -0.117 nan 8.300 nan 0.000 0.499 400 L N 4.763 126.166 121.223 0.300 0.000 2.376 400 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 400 L C -1.889 175.135 176.870 0.257 0.000 0.987 400 L CA -0.768 54.231 54.840 0.266 0.000 0.828 400 L CB 1.508 43.668 42.059 0.168 0.000 1.249 400 L HN 0.512 nan 8.230 nan 0.000 0.409 401 L N 4.971 126.338 121.223 0.239 0.000 2.294 401 L HA 0.821 5.161 4.340 -0.000 0.000 0.283 401 L C 0.068 177.041 176.870 0.173 0.000 1.015 401 L CA -0.018 54.934 54.840 0.188 0.000 0.831 401 L CB 1.420 43.563 42.059 0.139 0.000 1.217 401 L HN 0.736 nan 8.230 nan 0.000 0.420 402 G N 6.282 115.194 108.800 0.188 0.000 2.428 402 G HA2 0.473 4.433 3.960 -0.000 0.000 0.320 402 G HA3 0.473 4.433 3.960 -0.000 0.000 0.320 402 G C -0.339 174.629 174.900 0.112 0.000 1.098 402 G CA -0.599 44.639 45.100 0.229 0.000 0.984 402 G HN 0.398 nan 8.290 nan 0.000 0.444 403 M N 2.390 121.964 119.600 -0.044 0.000 2.264 403 M HA 0.298 4.778 4.480 -0.000 0.000 0.352 403 M C 1.375 177.315 176.300 -0.601 0.000 1.173 403 M CA -0.926 54.250 55.300 -0.206 0.000 1.075 403 M CB 1.539 34.075 32.600 -0.107 0.000 1.621 403 M HN 0.507 nan 8.290 nan 0.000 0.457 404 A N 2.544 124.908 122.820 -0.761 0.000 2.019 404 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 404 A C 1.091 178.453 177.584 -0.370 0.000 1.164 404 A CA 1.694 53.182 52.037 -0.914 0.000 0.644 404 A CB -0.061 18.695 19.000 -0.408 0.000 0.805 404 A HN 0.772 nan 8.150 nan 0.000 0.449 405 T N -1.750 112.666 114.554 -0.230 0.000 2.894 405 T HA 0.459 4.809 4.350 -0.000 0.000 0.309 405 T C -0.277 174.376 174.700 -0.078 0.000 1.208 405 T CA -0.081 61.954 62.100 -0.109 0.000 1.016 405 T CB 1.025 69.840 68.868 -0.088 0.000 1.192 405 T HN 0.852 nan 8.240 nan 0.000 0.491 406 V N 2.790 122.681 119.914 -0.038 0.000 3.332 406 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 406 V C 0.894 176.968 176.094 -0.033 0.000 1.114 406 V CA -0.755 61.530 62.300 -0.025 0.000 1.194 406 V CB -0.124 31.696 31.823 -0.006 0.000 1.027 406 V HN 0.959 nan 8.190 nan 0.000 0.492 407 N N 2.634 121.317 118.700 -0.028 0.000 2.416 407 N HA 0.110 4.850 4.740 -0.000 0.000 0.246 407 N C 0.637 176.130 175.510 -0.029 0.000 1.260 407 N CA 1.106 54.138 53.050 -0.030 0.000 0.897 407 N CB -0.216 38.256 38.487 -0.025 0.000 1.110 407 N HN 0.958 nan 8.380 nan 0.000 0.439 408 N N -1.098 117.581 118.700 -0.034 0.000 2.980 408 N HA -0.194 4.546 4.740 -0.000 0.000 0.219 408 N C -1.009 174.476 175.510 -0.042 0.000 0.883 408 N CA 0.900 53.930 53.050 -0.033 0.000 1.018 408 N CB -1.688 36.785 38.487 -0.023 0.000 1.041 408 N HN 0.380 nan 8.380 nan 0.000 0.592 409 C N 0.612 119.881 119.300 -0.051 0.000 2.719 409 C HA 0.738 5.198 4.460 -0.000 0.000 0.327 409 C C 1.035 175.959 174.990 -0.110 0.000 1.238 409 C CA -0.979 58.001 59.018 -0.064 0.000 1.727 409 C CB 1.953 29.671 27.740 -0.036 0.000 2.256 409 C HN 0.217 nan 8.230 nan 0.000 0.489 410 V N 1.518 121.334 119.914 -0.163 0.000 2.834 410 V HA 0.772 4.892 4.120 -0.000 0.000 0.301 410 V C 0.100 175.982 176.094 -0.353 0.000 1.066 410 V CA 0.029 62.155 62.300 -0.290 0.000 1.052 410 V CB 1.229 32.799 31.823 -0.421 0.000 1.021 410 V HN 1.050 nan 8.190 nan 0.000 0.480 411 S N 2.623 118.085 115.700 -0.395 0.000 2.638 411 S HA 0.791 5.261 4.470 -0.000 0.000 0.302 411 S C -1.186 173.066 174.600 -0.581 0.000 1.096 411 S CA -0.735 57.244 58.200 -0.368 0.000 0.953 411 S CB 1.503 64.606 63.200 -0.162 0.000 1.107 411 S HN 0.719 nan 8.310 nan 0.000 0.503 412 Y N 0.211 120.246 120.300 -0.442 0.000 2.409 412 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 412 Y C 0.521 176.131 175.900 -0.483 0.000 1.033 412 Y CA -0.790 56.906 58.100 -0.673 0.000 1.094 412 Y CB 1.746 39.276 38.460 -1.549 0.000 1.210 412 Y HN 0.780 nan 8.280 nan 0.000 0.456 413 R N 2.660 123.065 120.500 -0.159 0.000 2.435 413 R HA 0.282 4.622 4.340 -0.000 0.000 0.308 413 R C -1.312 174.979 176.300 -0.015 0.000 0.975 413 R CA -0.503 55.561 56.100 -0.059 0.000 0.867 413 R CB 0.653 30.932 30.300 -0.033 0.000 1.171 413 R HN 0.907 nan 8.270 nan 0.000 0.470 414 N N 5.534 124.265 118.700 0.051 0.000 2.401 414 N HA 0.122 4.862 4.740 -0.000 0.000 0.255 414 N C -1.761 173.788 175.510 0.066 0.000 1.110 414 N CA -1.806 51.300 53.050 0.093 0.000 0.949 414 N CB 1.206 39.799 38.487 0.176 0.000 1.110 414 N HN 0.381 nan 8.380 nan 0.000 0.490 415 P HA -0.131 nan 4.420 nan 0.000 0.219 415 P C 0.294 177.617 177.300 0.038 0.000 1.146 415 P CA 0.891 64.012 63.100 0.034 0.000 0.808 415 P CB 0.252 31.968 31.700 0.026 0.000 0.779 416 A N -1.213 121.635 122.820 0.046 0.000 2.267 416 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 416 A C 1.758 179.370 177.584 0.047 0.000 1.192 416 A CA 0.715 52.777 52.037 0.041 0.000 0.851 416 A CB -0.093 18.930 19.000 0.038 0.000 0.881 416 A HN -0.001 nan 8.150 nan 0.000 0.494 417 E N -1.546 118.693 120.200 0.063 0.000 2.505 417 E HA 0.331 4.680 4.350 -0.000 0.000 0.212 417 E C 0.870 177.515 176.600 0.075 0.000 0.825 417 E CA 0.818 57.260 56.400 0.069 0.000 1.333 417 E CB 0.958 30.712 29.700 0.089 0.000 1.319 417 E HN 0.652 nan 8.360 nan 0.000 0.658 418 G N 1.562 110.412 108.800 0.082 0.000 2.422 418 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.607 418 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.607 418 G C -0.047 174.927 174.900 0.125 0.000 1.270 418 G CA -0.399 44.751 45.100 0.084 0.000 0.992 418 G HN 0.129 nan 8.290 nan 0.000 0.499 419 T N -1.681 112.948 114.554 0.126 0.000 2.910 419 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 419 T C 1.247 176.133 174.700 0.310 0.000 1.015 419 T CA 0.593 62.791 62.100 0.164 0.000 1.094 419 T CB 1.148 70.100 68.868 0.139 0.000 0.968 419 T HN 0.686 nan 8.240 nan 0.000 0.521 420 W N 0.579 121.963 121.300 0.139 0.000 2.318 420 W HA -0.110 4.549 4.660 -0.000 0.000 0.313 420 W C 2.183 178.796 176.519 0.157 0.000 1.221 420 W CA 0.825 58.249 57.345 0.132 0.000 1.266 420 W CB -1.509 28.043 29.460 0.154 0.000 1.150 420 W HN 0.935 nan 8.180 nan 0.000 0.496 421 Y N 0.530 121.010 120.300 0.299 0.000 2.109 421 Y HA -0.203 4.347 4.550 -0.001 0.000 0.285 421 Y C 2.381 178.361 175.900 0.133 0.000 1.131 421 Y CA 1.799 60.012 58.100 0.188 0.000 1.121 421 Y CB -0.890 37.657 38.460 0.145 0.000 0.987 421 Y HN -0.272 nan 8.280 nan 0.000 0.495 422 I N 0.479 121.069 120.570 0.034 0.000 2.226 422 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 422 I C 2.207 178.286 176.117 -0.064 0.000 1.100 422 I CA 1.356 62.598 61.300 -0.097 0.000 1.374 422 I CB -1.375 36.640 38.000 0.026 0.000 1.057 422 I HN 0.381 nan 8.210 nan 0.000 0.413 423 Q N -0.012 119.804 119.800 0.027 0.000 2.079 423 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 423 Q C 2.441 178.441 176.000 -0.001 0.000 0.974 423 Q CA 1.650 57.469 55.803 0.028 0.000 0.840 423 Q CB -0.596 28.188 28.738 0.075 0.000 0.898 423 Q HN 0.414 nan 8.270 nan 0.000 0.430 424 S N 0.687 116.391 115.700 0.006 0.000 2.356 424 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 424 S C 1.931 176.494 174.600 -0.061 0.000 1.032 424 S CA 0.931 59.126 58.200 -0.009 0.000 1.005 424 S CB -0.218 63.002 63.200 0.034 0.000 0.867 424 S HN 0.284 nan 8.310 nan 0.000 0.449 425 L N 1.634 122.759 121.223 -0.165 0.000 1.990 425 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 425 L C 2.522 179.332 176.870 -0.101 0.000 1.072 425 L CA 2.168 56.890 54.840 -0.197 0.000 0.755 425 L CB -1.251 40.567 42.059 -0.402 0.000 0.889 425 L HN 0.469 nan 8.230 nan 0.000 0.432 426 C N -0.801 118.446 119.300 -0.088 0.000 2.429 426 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 426 C C 2.763 177.734 174.990 -0.032 0.000 1.262 426 C CA 1.078 60.063 59.018 -0.054 0.000 1.733 426 C CB -0.913 26.800 27.740 -0.044 0.000 2.010 426 C HN 0.699 nan 8.230 nan 0.000 0.483 427 Q N 0.790 120.575 119.800 -0.025 0.000 2.061 427 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 427 Q C 2.255 178.249 176.000 -0.010 0.000 0.984 427 Q CA 2.145 57.940 55.803 -0.013 0.000 0.846 427 Q CB -0.110 28.623 28.738 -0.008 0.000 0.902 427 Q HN 0.638 nan 8.270 nan 0.000 0.421 428 S N 0.540 116.233 115.700 -0.011 0.000 2.383 428 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 428 S C 1.902 176.505 174.600 0.006 0.000 1.026 428 S CA 0.847 59.046 58.200 -0.002 0.000 0.981 428 S CB -0.167 63.035 63.200 0.003 0.000 0.818 428 S HN 0.327 nan 8.310 nan 0.000 0.472 429 L N 1.007 122.234 121.223 0.006 0.000 2.017 429 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 429 L C 2.710 179.592 176.870 0.019 0.000 1.073 429 L CA 1.319 56.176 54.840 0.027 0.000 0.745 429 L CB -0.413 41.655 42.059 0.016 0.000 0.894 429 L HN 0.213 nan 8.230 nan 0.000 0.432 430 R N -0.189 120.311 120.500 0.001 0.000 2.092 430 R HA -0.149 4.190 4.340 -0.000 0.000 0.231 430 R C 2.516 178.818 176.300 0.002 0.000 1.119 430 R CA 1.529 57.629 56.100 -0.001 0.000 0.970 430 R CB -0.477 29.818 30.300 -0.008 0.000 0.864 430 R HN 0.493 nan 8.270 nan 0.000 0.440 431 E N 1.356 121.557 120.200 0.001 0.000 2.076 431 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 431 E C 1.909 178.510 176.600 0.001 0.000 0.979 431 E CA 0.947 57.346 56.400 -0.001 0.000 0.807 431 E CB -0.232 29.465 29.700 -0.005 0.000 0.761 431 E HN 0.401 nan 8.360 nan 0.000 0.454 432 R N -1.153 119.351 120.500 0.006 0.000 2.206 432 R HA 0.165 4.505 4.340 -0.000 0.000 0.198 432 R C 2.491 178.798 176.300 0.013 0.000 0.986 432 R CA 0.649 56.752 56.100 0.004 0.000 1.029 432 R CB -0.282 30.018 30.300 0.001 0.000 0.966 432 R HN 0.450 nan 8.270 nan 0.000 0.487 433 C N 1.231 120.550 119.300 0.033 0.000 2.413 433 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 433 C C -0.575 174.433 174.990 0.031 0.000 1.248 433 C CA 0.587 59.636 59.018 0.052 0.000 1.742 433 C CB -1.025 26.773 27.740 0.097 0.000 2.017 433 C HN 0.296 nan 8.230 nan 0.000 0.481 434 P HA -0.102 nan 4.420 nan 0.000 0.221 434 P C 1.143 178.446 177.300 0.004 0.000 1.145 434 P CA 1.348 64.455 63.100 0.011 0.000 0.795 434 P CB -0.211 31.492 31.700 0.006 0.000 0.775 435 R N -1.915 118.585 120.500 0.000 0.000 2.297 435 R HA 0.285 4.625 4.340 -0.000 0.000 0.197 435 R C 1.394 177.688 176.300 -0.011 0.000 0.943 435 R CA 0.697 56.793 56.100 -0.007 0.000 1.038 435 R CB -0.379 29.914 30.300 -0.010 0.000 0.957 435 R HN 0.135 nan 8.270 nan 0.000 0.484 436 G N 1.226 110.021 108.800 -0.009 0.000 2.157 436 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.248 436 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.248 436 G C -0.488 174.392 174.900 -0.033 0.000 0.979 436 G CA -0.084 45.004 45.100 -0.019 0.000 0.650 436 G HN 0.259 nan 8.290 nan 0.000 0.529 437 D N 1.924 122.306 120.400 -0.029 0.000 2.414 437 D HA 0.341 4.981 4.640 -0.000 0.000 0.242 437 D C 0.898 177.160 176.300 -0.064 0.000 1.129 437 D CA 0.401 54.377 54.000 -0.040 0.000 0.885 437 D CB 0.858 41.640 40.800 -0.029 0.000 1.198 437 D HN 0.577 nan 8.370 nan 0.000 0.437 438 D N 0.808 121.156 120.400 -0.087 0.000 2.383 438 D HA -0.020 4.620 4.640 -0.000 0.000 0.248 438 D C 1.161 177.384 176.300 -0.129 0.000 1.170 438 D CA -0.614 53.304 54.000 -0.137 0.000 0.977 438 D CB 1.399 42.112 40.800 -0.145 0.000 1.120 438 D HN 0.134 nan 8.370 nan 0.000 0.481 439 I N 0.277 120.736 120.570 -0.185 0.000 2.394 439 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 439 I C 2.077 178.140 176.117 -0.091 0.000 1.136 439 I CA 0.921 62.150 61.300 -0.119 0.000 1.425 439 I CB -0.286 37.624 38.000 -0.149 0.000 1.079 439 I HN 0.448 nan 8.210 nan 0.000 0.425 440 L N -0.773 120.356 121.223 -0.156 0.000 2.093 440 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 440 L C 2.343 179.170 176.870 -0.070 0.000 1.085 440 L CA 1.561 56.309 54.840 -0.153 0.000 0.755 440 L CB -1.230 40.659 42.059 -0.283 0.000 0.904 440 L HN 0.175 nan 8.230 nan 0.000 0.435 441 T N 0.410 114.923 114.554 -0.068 0.000 2.708 441 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 441 T C 1.946 176.637 174.700 -0.015 0.000 1.037 441 T CA 1.389 63.466 62.100 -0.038 0.000 1.146 441 T CB -0.197 68.644 68.868 -0.045 0.000 0.865 441 T HN 0.176 nan 8.240 nan 0.000 0.435 442 I N 0.647 121.208 120.570 -0.014 0.000 2.179 442 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 442 I C 2.226 178.363 176.117 0.033 0.000 1.088 442 I CA 1.246 62.551 61.300 0.009 0.000 1.357 442 I CB -0.330 37.682 38.000 0.020 0.000 1.051 442 I HN 0.192 nan 8.210 nan 0.000 0.409 443 L N -0.160 121.088 121.223 0.042 0.000 2.201 443 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 443 L C 2.509 179.441 176.870 0.103 0.000 1.105 443 L CA 1.142 56.034 54.840 0.088 0.000 0.775 443 L CB -0.719 41.402 42.059 0.103 0.000 0.913 443 L HN 0.274 nan 8.230 nan 0.000 0.440 444 T N -0.972 113.624 114.554 0.071 0.000 2.777 444 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 444 T C 1.751 176.515 174.700 0.106 0.000 1.040 444 T CA 1.482 63.632 62.100 0.084 0.000 1.141 444 T CB -0.061 68.838 68.868 0.052 0.000 0.868 444 T HN 0.389 nan 8.240 nan 0.000 0.444 445 E N 0.628 120.870 120.200 0.071 0.000 2.085 445 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 445 E C 2.138 178.819 176.600 0.135 0.000 0.994 445 E CA 1.015 57.463 56.400 0.079 0.000 0.801 445 E CB -0.125 29.588 29.700 0.023 0.000 0.743 445 E HN 0.255 nan 8.360 nan 0.000 0.453 446 V N 1.530 121.513 119.914 0.116 0.000 2.343 446 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 446 V C 1.964 178.167 176.094 0.181 0.000 1.051 446 V CA 2.248 64.629 62.300 0.134 0.000 1.036 446 V CB -0.836 31.059 31.823 0.121 0.000 0.654 446 V HN 0.370 nan 8.190 nan 0.000 0.451 447 N N -0.940 117.871 118.700 0.186 0.000 2.061 447 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 447 N C 1.959 177.558 175.510 0.148 0.000 1.030 447 N CA 1.904 55.054 53.050 0.167 0.000 0.856 447 N CB -0.314 38.263 38.487 0.150 0.000 1.023 447 N HN 0.590 nan 8.380 nan 0.000 0.424 448 Y N 2.062 122.391 120.300 0.049 0.000 2.145 448 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 448 Y C 2.330 178.235 175.900 0.009 0.000 1.145 448 Y CA 1.455 59.570 58.100 0.025 0.000 1.148 448 Y CB 0.033 38.502 38.460 0.015 0.000 0.981 448 Y HN 0.030 nan 8.280 nan 0.000 0.507 449 E N -0.472 119.839 120.200 0.186 0.000 2.047 449 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 449 E C 2.418 178.986 176.600 -0.053 0.000 0.987 449 E CA 1.455 57.898 56.400 0.071 0.000 0.799 449 E CB -0.659 29.096 29.700 0.090 0.000 0.752 449 E HN 0.401 nan 8.360 nan 0.000 0.449 450 V N 1.398 121.321 119.914 0.015 0.000 2.515 450 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 450 V C 2.289 178.362 176.094 -0.034 0.000 1.058 450 V CA 1.505 63.817 62.300 0.021 0.000 1.064 450 V CB -0.462 31.489 31.823 0.214 0.000 0.675 450 V HN 0.155 nan 8.190 nan 0.000 0.461 451 S N 0.763 116.435 115.700 -0.047 0.000 2.442 451 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 451 S C 1.689 176.187 174.600 -0.169 0.000 1.007 451 S CA 1.084 59.233 58.200 -0.086 0.000 0.965 451 S CB -0.332 62.800 63.200 -0.114 0.000 0.773 451 S HN 0.636 nan 8.310 nan 0.000 0.504 452 N N 0.945 119.499 118.700 -0.243 0.000 2.353 452 N HA 0.104 4.844 4.740 -0.000 0.000 0.185 452 N C 0.082 175.427 175.510 -0.275 0.000 1.098 452 N CA 0.378 53.277 53.050 -0.251 0.000 0.872 452 N CB 0.221 38.551 38.487 -0.262 0.000 0.970 452 N HN 0.447 nan 8.380 nan 0.000 0.467 453 K N 1.300 121.461 120.400 -0.399 0.000 2.154 453 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 453 K C -0.555 175.747 176.600 -0.496 0.000 1.008 453 K CA -0.249 55.627 56.287 -0.685 0.000 0.937 453 K CB 0.670 32.289 32.500 -1.468 0.000 1.002 453 K HN 0.124 nan 8.250 nan 0.000 0.469 454 D N -0.783 119.385 120.400 -0.387 0.000 2.602 454 D HA 0.097 4.736 4.640 -0.000 0.000 0.236 454 D C -1.496 174.854 176.300 0.083 0.000 1.209 454 D CA -0.845 53.120 54.000 -0.058 0.000 0.831 454 D CB 1.156 41.929 40.800 -0.045 0.000 1.478 454 D HN 0.249 nan 8.370 nan 0.000 0.438 455 D N 0.227 120.671 120.400 0.073 0.000 2.443 455 D HA 0.175 4.815 4.640 -0.000 0.000 0.221 455 D C 0.262 176.571 176.300 0.015 0.000 1.097 455 D CA -0.576 53.399 54.000 -0.042 0.000 0.865 455 D CB 0.975 41.626 40.800 -0.248 0.000 1.034 455 D HN 0.211 nan 8.370 nan 0.000 0.511 456 K N 2.619 123.029 120.400 0.017 0.000 2.504 456 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 456 K C 1.768 178.382 176.600 0.024 0.000 1.036 456 K CA 0.505 56.802 56.287 0.017 0.000 0.984 456 K CB -0.101 32.404 32.500 0.010 0.000 0.788 456 K HN 0.481 nan 8.250 nan 0.000 0.488 457 K N 1.346 121.764 120.400 0.031 0.000 2.098 457 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 457 K C 1.460 178.085 176.600 0.042 0.000 1.051 457 K CA 1.006 57.314 56.287 0.036 0.000 0.957 457 K CB -0.331 32.194 32.500 0.042 0.000 0.738 457 K HN 0.162 nan 8.250 nan 0.000 0.447 458 N N 0.024 118.760 118.700 0.059 0.000 2.187 458 N HA 0.100 4.840 4.740 -0.000 0.000 0.212 458 N C -0.438 175.112 175.510 0.066 0.000 1.152 458 N CA 0.183 53.273 53.050 0.067 0.000 0.872 458 N CB 0.906 39.451 38.487 0.096 0.000 1.025 458 N HN 0.188 nan 8.380 nan 0.000 0.514 459 M N 0.209 119.843 119.600 0.056 0.000 2.249 459 M HA -0.128 4.352 4.480 -0.000 0.000 0.198 459 M C 0.343 176.689 176.300 0.077 0.000 0.394 459 M CA 0.387 55.718 55.300 0.051 0.000 0.427 459 M CB -2.399 30.223 32.600 0.037 0.000 1.307 459 M HN 0.088 nan 8.290 nan 0.000 0.924 460 G N 0.434 109.301 108.800 0.112 0.000 2.417 460 G HA2 0.722 4.682 3.960 -0.000 0.000 0.334 460 G HA3 0.722 4.682 3.960 -0.000 0.000 0.334 460 G C 0.117 175.141 174.900 0.207 0.000 1.150 460 G CA -0.606 44.605 45.100 0.184 0.000 0.923 460 G HN 0.208 nan 8.290 nan 0.000 0.485 461 K N -0.330 120.219 120.400 0.248 0.000 2.378 461 K HA 0.529 4.849 4.320 -0.000 0.000 0.244 461 K C -0.863 175.975 176.600 0.395 0.000 1.039 461 K CA -0.827 55.628 56.287 0.281 0.000 0.863 461 K CB 2.272 34.861 32.500 0.149 0.000 1.326 461 K HN 0.616 nan 8.250 nan 0.000 0.460 462 Q N 0.994 121.037 119.800 0.406 0.000 2.305 462 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 462 Q C -1.636 174.498 176.000 0.225 0.000 1.046 462 Q CA -0.635 55.380 55.803 0.354 0.000 0.798 462 Q CB 1.736 30.811 28.738 0.561 0.000 1.286 462 Q HN 0.435 nan 8.270 nan 0.000 0.435 463 M N 6.064 125.744 119.600 0.134 0.000 2.006 463 M HA 0.474 4.954 4.480 -0.000 0.000 0.314 463 M C -2.614 173.721 176.300 0.057 0.000 0.926 463 M CA -2.031 53.324 55.300 0.092 0.000 0.906 463 M CB 1.423 34.061 32.600 0.063 0.000 1.422 463 M HN 0.331 nan 8.290 nan 0.000 0.397 464 P HA 0.164 nan 4.420 nan 0.000 0.273 464 P C -1.605 175.709 177.300 0.023 0.000 1.250 464 P CA -0.278 62.817 63.100 -0.008 0.000 0.793 464 P CB 0.465 32.216 31.700 0.086 0.000 1.011 465 Q N 0.805 120.601 119.800 -0.007 0.000 2.759 465 Q HA 0.300 4.640 4.340 -0.000 0.000 0.225 465 Q C -2.946 173.093 176.000 0.065 0.000 0.823 465 Q CA -1.706 54.120 55.803 0.038 0.000 0.828 465 Q CB 1.439 30.186 28.738 0.014 0.000 1.425 465 Q HN 0.208 nan 8.270 nan 0.000 0.449 466 P HA 0.324 nan 4.420 nan 0.000 0.277 466 P C -1.095 176.321 177.300 0.194 0.000 1.240 466 P CA -0.014 63.191 63.100 0.175 0.000 0.798 466 P CB 1.253 33.077 31.700 0.206 0.000 0.979 467 T N 2.135 116.814 114.554 0.209 0.000 2.912 467 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 467 T C -0.913 173.952 174.700 0.276 0.000 1.052 467 T CA -0.321 61.879 62.100 0.166 0.000 0.996 467 T CB 0.619 69.523 68.868 0.060 0.000 1.070 467 T HN 0.352 nan 8.240 nan 0.000 0.465 468 F N -0.874 119.115 119.950 0.065 0.000 2.619 468 F HA 0.685 5.211 4.527 -0.001 0.000 0.308 468 F C 0.407 176.255 175.800 0.080 0.000 1.097 468 F CA -1.084 56.967 58.000 0.085 0.000 0.953 468 F CB 1.301 40.345 39.000 0.073 0.000 1.287 468 F HN 0.484 nan 8.300 nan 0.000 0.446 469 T N 0.143 114.854 114.554 0.261 0.000 3.228 469 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 469 T C 0.110 174.968 174.700 0.263 0.000 1.014 469 T CA -0.237 61.972 62.100 0.181 0.000 0.904 469 T CB -0.643 68.322 68.868 0.162 0.000 1.110 469 T HN 0.620 nan 8.240 nan 0.000 0.541 470 L N 1.515 122.976 121.223 0.396 0.000 2.485 470 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 470 L C 1.580 178.580 176.870 0.217 0.000 1.207 470 L CA -0.112 54.877 54.840 0.248 0.000 0.855 470 L CB 0.484 42.630 42.059 0.144 0.000 1.114 470 L HN 0.220 nan 8.230 nan 0.000 0.485 471 R N 1.621 122.191 120.500 0.116 0.000 2.365 471 R HA 0.229 4.569 4.340 -0.000 0.000 0.223 471 R C -0.259 176.070 176.300 0.048 0.000 0.899 471 R CA 0.066 56.218 56.100 0.087 0.000 1.059 471 R CB 0.558 30.896 30.300 0.064 0.000 1.086 471 R HN 0.571 nan 8.270 nan 0.000 0.522 472 K N 0.315 120.727 120.400 0.021 0.000 2.495 472 K HA 0.360 4.680 4.320 -0.000 0.000 0.268 472 K C -0.872 175.696 176.600 -0.054 0.000 1.008 472 K CA -0.969 55.310 56.287 -0.014 0.000 0.882 472 K CB 2.012 34.498 32.500 -0.024 0.000 1.443 472 K HN -0.220 nan 8.250 nan 0.000 0.447 473 K N 1.331 121.688 120.400 -0.072 0.000 2.401 473 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 473 K C -0.622 175.888 176.600 -0.150 0.000 1.018 473 K CA -0.347 55.871 56.287 -0.114 0.000 0.981 473 K CB 0.352 32.793 32.500 -0.097 0.000 0.933 473 K HN 0.245 nan 8.250 nan 0.000 0.477 474 L N 4.774 125.867 121.223 -0.216 0.000 2.294 474 L HA 0.257 4.597 4.340 -0.000 0.000 0.283 474 L C -0.852 175.762 176.870 -0.426 0.000 1.015 474 L CA -0.650 53.999 54.840 -0.319 0.000 0.831 474 L CB 1.311 43.162 42.059 -0.347 0.000 1.217 474 L HN 0.367 nan 8.230 nan 0.000 0.420 475 V N 1.530 121.201 119.914 -0.406 0.000 2.715 475 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 475 V C -0.779 175.068 176.094 -0.412 0.000 1.054 475 V CA -0.599 61.486 62.300 -0.358 0.000 0.928 475 V CB 1.758 33.485 31.823 -0.161 0.000 1.007 475 V HN 0.523 nan 8.190 nan 0.000 0.437 476 F N 3.534 123.468 119.950 -0.027 0.000 2.310 476 F HA 0.623 5.151 4.527 0.002 0.000 0.365 476 F C -2.181 173.606 175.800 -0.021 0.000 1.080 476 F CA -2.675 55.311 58.000 -0.023 0.000 1.187 476 F CB 0.636 39.623 39.000 -0.023 0.000 1.465 476 F HN 0.374 nan 8.300 nan 0.000 0.496 477 P HA 0.067 nan 4.420 nan 0.000 0.268 477 P C 0.761 178.101 177.300 0.068 0.000 1.204 477 P CA 0.150 63.291 63.100 0.068 0.000 0.768 477 P CB 0.884 32.608 31.700 0.039 0.000 0.842 478 S N -0.236 115.491 115.700 0.045 0.000 2.496 478 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 478 S C 0.889 175.500 174.600 0.018 0.000 0.996 478 S CA 0.520 58.738 58.200 0.030 0.000 0.927 478 S CB -0.955 62.258 63.200 0.021 0.000 0.774 478 S HN 0.608 nan 8.310 nan 0.000 0.524 479 D N 0.000 120.410 120.400 0.017 0.000 6.856 479 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 479 D CA 0.000 54.006 54.000 0.010 0.000 0.868 479 D CB 0.000 40.804 40.800 0.007 0.000 0.688 479 D HN 0.000 nan 8.370 nan 0.000 0.683