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 3kjq_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 0.000 174.634 174.700 -0.111 0.000 1.109 390 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 390 T CB 0.000 68.752 68.868 -0.193 0.000 0.612 391 R N 0.159 120.537 120.500 -0.204 0.000 2.598 391 R HA 0.642 4.982 4.340 0.000 0.000 0.279 391 R C -1.340 174.735 176.300 -0.375 0.000 0.984 391 R CA -0.621 55.403 56.100 -0.126 0.000 0.999 391 R CB 0.869 31.136 30.300 -0.054 0.000 1.114 391 R HN 0.739 nan 8.270 nan 0.000 0.493 392 Y N 1.398 121.706 120.300 0.013 0.000 2.409 392 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 392 Y C 0.707 176.618 175.900 0.019 0.000 0.973 392 Y CA -0.890 57.219 58.100 0.016 0.000 1.064 392 Y CB 1.575 40.044 38.460 0.014 0.000 1.207 392 Y HN 0.463 nan 8.280 nan 0.000 0.452 393 I N 0.069 120.718 120.570 0.132 0.000 3.067 393 I HA 0.821 4.991 4.170 0.000 0.000 0.312 393 I C -2.660 173.523 176.117 0.110 0.000 1.073 393 I CA -2.772 58.587 61.300 0.099 0.000 1.016 393 I CB 1.536 39.571 38.000 0.059 0.000 1.227 393 I HN 0.306 nan 8.210 nan 0.000 0.456 394 P HA 0.118 nan 4.420 nan 0.000 0.269 394 P C -0.119 177.242 177.300 0.103 0.000 1.209 394 P CA 0.027 63.179 63.100 0.087 0.000 0.776 394 P CB 0.570 32.312 31.700 0.071 0.000 0.876 395 D N 1.408 121.866 120.400 0.097 0.000 2.158 395 D HA -0.198 4.442 4.640 0.000 0.000 0.197 395 D C 0.633 177.031 176.300 0.163 0.000 0.995 395 D CA 1.484 55.550 54.000 0.110 0.000 0.846 395 D CB 0.110 40.958 40.800 0.080 0.000 0.941 395 D HN 0.512 nan 8.370 nan 0.000 0.456 396 E N -0.530 119.755 120.200 0.141 0.000 2.437 396 E HA 0.340 4.690 4.350 0.000 0.000 0.195 396 E C -0.028 176.751 176.600 0.298 0.000 1.029 396 E CA -0.434 56.071 56.400 0.176 0.000 0.948 396 E CB 0.774 30.465 29.700 -0.015 0.000 1.082 396 E HN 0.239 nan 8.360 nan 0.000 0.456 397 A N 1.436 124.406 122.820 0.250 0.000 2.346 397 A HA 0.119 4.439 4.320 0.000 0.000 0.252 397 A C 0.284 178.012 177.584 0.240 0.000 1.089 397 A CA -0.138 52.025 52.037 0.211 0.000 0.797 397 A CB 0.236 19.310 19.000 0.123 0.000 1.047 397 A HN 0.364 nan 8.150 nan 0.000 0.494 398 D N -1.740 118.764 120.400 0.173 0.000 2.981 398 D HA -0.149 4.491 4.640 0.000 0.000 0.223 398 D C -0.769 175.529 176.300 -0.004 0.000 1.151 398 D CA 1.239 55.280 54.000 0.068 0.000 0.827 398 D CB -1.784 39.001 40.800 -0.025 0.000 1.101 398 D HN 0.366 nan 8.370 nan 0.000 0.426 399 F N 0.058 120.062 119.950 0.090 0.000 2.425 399 F HA 0.571 5.098 4.527 -0.000 0.000 0.331 399 F C 0.532 176.415 175.800 0.139 0.000 1.085 399 F CA -0.950 57.108 58.000 0.096 0.000 1.028 399 F CB 1.329 40.376 39.000 0.078 0.000 1.177 399 F HN -0.114 nan 8.300 nan 0.000 0.487 400 L N 4.606 126.017 121.223 0.313 0.000 2.409 400 L HA 0.627 4.967 4.340 0.000 0.000 0.272 400 L C -1.910 175.113 176.870 0.256 0.000 0.980 400 L CA -0.794 54.208 54.840 0.270 0.000 0.826 400 L CB 1.572 43.734 42.059 0.173 0.000 1.268 400 L HN 0.507 nan 8.230 nan 0.000 0.407 401 L N 5.025 126.388 121.223 0.234 0.000 2.318 401 L HA 0.815 5.155 4.340 0.000 0.000 0.277 401 L C 0.018 176.989 176.870 0.168 0.000 1.008 401 L CA -0.036 54.913 54.840 0.182 0.000 0.846 401 L CB 1.357 43.495 42.059 0.132 0.000 1.220 401 L HN 0.736 nan 8.230 nan 0.000 0.423 402 G N 6.345 115.256 108.800 0.185 0.000 2.475 402 G HA2 0.465 4.425 3.960 0.000 0.000 0.322 402 G HA3 0.465 4.425 3.960 0.000 0.000 0.322 402 G C -0.279 174.696 174.900 0.124 0.000 1.044 402 G CA -0.600 44.636 45.100 0.227 0.000 1.047 402 G HN 0.416 nan 8.290 nan 0.000 0.436 403 M N 2.359 121.939 119.600 -0.033 0.000 2.233 403 M HA 0.295 4.775 4.480 0.000 0.000 0.355 403 M C 1.365 177.305 176.300 -0.599 0.000 1.191 403 M CA -0.875 54.305 55.300 -0.201 0.000 1.101 403 M CB 1.547 34.082 32.600 -0.109 0.000 1.592 403 M HN 0.492 nan 8.290 nan 0.000 0.461 404 A N 2.403 124.771 122.820 -0.753 0.000 2.015 404 A HA 0.007 4.327 4.320 0.000 0.000 0.219 404 A C 1.080 178.427 177.584 -0.395 0.000 1.163 404 A CA 1.634 53.101 52.037 -0.951 0.000 0.646 404 A CB -0.051 18.693 19.000 -0.426 0.000 0.806 404 A HN 0.781 nan 8.150 nan 0.000 0.448 405 T N -1.654 112.754 114.554 -0.244 0.000 2.889 405 T HA 0.454 4.804 4.350 0.000 0.000 0.315 405 T C -0.317 174.332 174.700 -0.084 0.000 1.291 405 T CA -0.066 61.963 62.100 -0.118 0.000 1.028 405 T CB 1.018 69.825 68.868 -0.101 0.000 1.235 405 T HN 0.870 nan 8.240 nan 0.000 0.491 406 V N 2.895 122.784 119.914 -0.042 0.000 3.332 406 V HA 0.397 4.517 4.120 0.000 0.000 0.305 406 V C 0.896 176.968 176.094 -0.036 0.000 1.114 406 V CA -0.744 61.540 62.300 -0.027 0.000 1.194 406 V CB -0.071 31.748 31.823 -0.006 0.000 1.027 406 V HN 0.956 nan 8.190 nan 0.000 0.492 407 N N 2.860 121.542 118.700 -0.030 0.000 2.416 407 N HA 0.100 4.840 4.740 0.000 0.000 0.246 407 N C 0.660 176.151 175.510 -0.031 0.000 1.260 407 N CA 1.092 54.122 53.050 -0.033 0.000 0.897 407 N CB -0.228 38.243 38.487 -0.027 0.000 1.110 407 N HN 0.965 nan 8.380 nan 0.000 0.439 408 N N -1.203 117.475 118.700 -0.037 0.000 2.965 408 N HA -0.196 4.544 4.740 0.000 0.000 0.232 408 N C -0.958 174.525 175.510 -0.044 0.000 0.913 408 N CA 0.935 53.964 53.050 -0.036 0.000 0.981 408 N CB -1.716 36.756 38.487 -0.025 0.000 1.077 408 N HN 0.392 nan 8.380 nan 0.000 0.589 409 C N 0.394 119.661 119.300 -0.055 0.000 2.771 409 C HA 0.752 5.213 4.460 0.000 0.000 0.333 409 C C 1.089 176.008 174.990 -0.118 0.000 1.267 409 C CA -0.955 58.023 59.018 -0.068 0.000 1.721 409 C CB 1.897 29.613 27.740 -0.039 0.000 2.222 409 C HN 0.216 nan 8.230 nan 0.000 0.485 410 V N 1.375 121.184 119.914 -0.174 0.000 2.953 410 V HA 0.774 4.894 4.120 0.000 0.000 0.304 410 V C 0.101 175.964 176.094 -0.385 0.000 1.073 410 V CA 0.012 62.122 62.300 -0.317 0.000 1.064 410 V CB 1.221 32.765 31.823 -0.466 0.000 1.047 410 V HN 1.060 nan 8.190 nan 0.000 0.478 411 S N 2.268 117.702 115.700 -0.443 0.000 2.638 411 S HA 0.803 5.273 4.470 0.000 0.000 0.302 411 S C -1.221 172.967 174.600 -0.686 0.000 1.096 411 S CA -0.730 57.212 58.200 -0.430 0.000 0.953 411 S CB 1.538 64.620 63.200 -0.196 0.000 1.107 411 S HN 0.731 nan 8.310 nan 0.000 0.503 412 Y N -0.001 119.996 120.300 -0.504 0.000 2.429 412 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 412 Y C 0.417 176.009 175.900 -0.514 0.000 1.004 412 Y CA -0.800 56.866 58.100 -0.722 0.000 1.075 412 Y CB 1.892 39.373 38.460 -1.632 0.000 1.214 412 Y HN 0.789 nan 8.280 nan 0.000 0.455 413 R N 2.377 122.785 120.500 -0.153 0.000 2.476 413 R HA 0.331 4.671 4.340 0.000 0.000 0.305 413 R C -1.434 174.882 176.300 0.027 0.000 0.965 413 R CA -0.590 55.488 56.100 -0.036 0.000 0.867 413 R CB 0.873 31.159 30.300 -0.022 0.000 1.176 413 R HN 0.903 nan 8.270 nan 0.000 0.447 414 N N 5.653 124.417 118.700 0.106 0.000 2.420 414 N HA 0.183 4.923 4.740 0.000 0.000 0.249 414 N C -1.592 173.970 175.510 0.085 0.000 1.033 414 N CA -1.945 51.182 53.050 0.129 0.000 0.944 414 N CB 1.187 39.794 38.487 0.200 0.000 1.113 414 N HN 0.400 nan 8.380 nan 0.000 0.502 415 P HA -0.093 nan 4.420 nan 0.000 0.222 415 P C 0.368 177.694 177.300 0.043 0.000 1.147 415 P CA 0.799 63.925 63.100 0.044 0.000 0.790 415 P CB 0.210 31.930 31.700 0.033 0.000 0.780 416 A N -1.089 121.761 122.820 0.050 0.000 2.275 416 A HA 0.133 4.453 4.320 0.000 0.000 0.212 416 A C 1.764 179.376 177.584 0.048 0.000 1.201 416 A CA 0.553 52.616 52.037 0.043 0.000 0.843 416 A CB -0.342 18.681 19.000 0.039 0.000 0.873 416 A HN 0.081 nan 8.150 nan 0.000 0.492 417 E N -2.266 117.972 120.200 0.063 0.000 2.550 417 E HA 0.399 4.749 4.350 0.000 0.000 0.206 417 E C 0.611 177.257 176.600 0.076 0.000 0.845 417 E CA 0.833 57.273 56.400 0.068 0.000 1.461 417 E CB 1.250 31.002 29.700 0.085 0.000 1.452 417 E HN 0.748 nan 8.360 nan 0.000 0.780 418 G N 0.249 109.102 108.800 0.088 0.000 2.434 418 G HA2 -0.119 3.841 3.960 0.000 0.000 0.671 418 G HA3 -0.119 3.841 3.960 0.000 0.000 0.671 418 G C -0.160 174.825 174.900 0.141 0.000 1.280 418 G CA -0.534 44.621 45.100 0.092 0.000 0.975 418 G HN 0.286 nan 8.290 nan 0.000 0.510 419 T N -1.758 112.880 114.554 0.140 0.000 2.904 419 T HA 0.419 4.769 4.350 0.000 0.000 0.290 419 T C 1.237 176.135 174.700 0.331 0.000 1.018 419 T CA 0.591 62.802 62.100 0.186 0.000 1.075 419 T CB 1.158 70.112 68.868 0.144 0.000 0.986 419 T HN 0.697 nan 8.240 nan 0.000 0.523 420 W N 0.450 121.833 121.300 0.139 0.000 2.318 420 W HA -0.102 4.557 4.660 -0.000 0.000 0.313 420 W C 2.207 178.819 176.519 0.155 0.000 1.221 420 W CA 0.847 58.272 57.345 0.133 0.000 1.266 420 W CB -1.467 28.088 29.460 0.158 0.000 1.150 420 W HN 0.934 nan 8.180 nan 0.000 0.496 421 Y N 0.360 120.840 120.300 0.300 0.000 2.153 421 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 421 Y C 2.318 178.298 175.900 0.133 0.000 1.127 421 Y CA 1.637 59.850 58.100 0.189 0.000 1.131 421 Y CB -0.833 37.714 38.460 0.145 0.000 0.995 421 Y HN -0.271 nan 8.280 nan 0.000 0.505 422 I N 0.479 121.067 120.570 0.031 0.000 2.252 422 I HA -0.255 3.915 4.170 0.000 0.000 0.245 422 I C 2.172 178.254 176.117 -0.059 0.000 1.102 422 I CA 1.274 62.517 61.300 -0.094 0.000 1.385 422 I CB -1.361 36.653 38.000 0.023 0.000 1.064 422 I HN 0.359 nan 8.210 nan 0.000 0.414 423 Q N 0.388 120.205 119.800 0.028 0.000 2.079 423 Q HA -0.097 4.244 4.340 0.000 0.000 0.200 423 Q C 2.457 178.457 176.000 -0.001 0.000 0.974 423 Q CA 1.382 57.201 55.803 0.027 0.000 0.840 423 Q CB -0.428 28.352 28.738 0.070 0.000 0.898 423 Q HN 0.422 nan 8.270 nan 0.000 0.430 424 S N 1.328 117.030 115.700 0.004 0.000 2.368 424 S HA -0.119 4.352 4.470 0.000 0.000 0.224 424 S C 1.936 176.503 174.600 -0.055 0.000 1.029 424 S CA 0.827 59.023 58.200 -0.008 0.000 0.988 424 S CB -0.309 62.912 63.200 0.035 0.000 0.838 424 S HN 0.241 nan 8.310 nan 0.000 0.462 425 L N 1.624 122.755 121.223 -0.154 0.000 1.989 425 L HA -0.138 4.202 4.340 0.000 0.000 0.211 425 L C 2.305 179.120 176.870 -0.091 0.000 1.071 425 L CA 1.798 56.527 54.840 -0.185 0.000 0.749 425 L CB -1.045 40.786 42.059 -0.380 0.000 0.890 425 L HN 0.337 nan 8.230 nan 0.000 0.431 426 C N -0.787 118.465 119.300 -0.079 0.000 2.429 426 C HA -0.173 4.287 4.460 0.000 0.000 0.277 426 C C 2.770 177.745 174.990 -0.025 0.000 1.262 426 C CA 1.090 60.081 59.018 -0.045 0.000 1.733 426 C CB -0.913 26.804 27.740 -0.037 0.000 2.010 426 C HN 0.701 nan 8.230 nan 0.000 0.483 427 Q N 0.780 120.568 119.800 -0.020 0.000 2.050 427 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 427 Q C 2.266 178.263 176.000 -0.005 0.000 0.980 427 Q CA 2.079 57.876 55.803 -0.009 0.000 0.840 427 Q CB -0.093 28.642 28.738 -0.005 0.000 0.898 427 Q HN 0.635 nan 8.270 nan 0.000 0.424 428 S N 0.604 116.301 115.700 -0.006 0.000 2.368 428 S HA -0.099 4.371 4.470 0.000 0.000 0.224 428 S C 1.906 176.512 174.600 0.010 0.000 1.029 428 S CA 0.933 59.134 58.200 0.002 0.000 0.988 428 S CB -0.217 62.986 63.200 0.006 0.000 0.838 428 S HN 0.328 nan 8.310 nan 0.000 0.462 429 L N 1.043 122.273 121.223 0.012 0.000 2.012 429 L HA -0.130 4.210 4.340 0.000 0.000 0.210 429 L C 2.735 179.621 176.870 0.028 0.000 1.073 429 L CA 1.387 56.248 54.840 0.036 0.000 0.748 429 L CB -0.427 41.652 42.059 0.033 0.000 0.891 429 L HN 0.220 nan 8.230 nan 0.000 0.431 430 R N -0.441 120.064 120.500 0.009 0.000 2.096 430 R HA -0.201 4.140 4.340 0.000 0.000 0.235 430 R C 2.201 178.505 176.300 0.007 0.000 1.127 430 R CA 1.495 57.598 56.100 0.005 0.000 0.968 430 R CB -0.235 30.063 30.300 -0.003 0.000 0.861 430 R HN 0.453 nan 8.270 nan 0.000 0.440 431 E N 0.672 120.875 120.200 0.005 0.000 2.076 431 E HA -0.125 4.225 4.350 0.000 0.000 0.190 431 E C 1.849 178.451 176.600 0.003 0.000 0.979 431 E CA 0.845 57.246 56.400 0.002 0.000 0.807 431 E CB 0.269 29.968 29.700 -0.001 0.000 0.761 431 E HN 0.224 nan 8.360 nan 0.000 0.454 432 R N -0.714 119.790 120.500 0.007 0.000 2.206 432 R HA 0.131 4.471 4.340 0.000 0.000 0.198 432 R C 2.473 178.780 176.300 0.011 0.000 0.986 432 R CA 0.473 56.575 56.100 0.003 0.000 1.029 432 R CB -0.021 30.278 30.300 -0.001 0.000 0.966 432 R HN 0.236 nan 8.270 nan 0.000 0.487 433 C N 1.249 120.568 119.300 0.032 0.000 2.413 433 C HA -0.028 4.432 4.460 0.000 0.000 0.276 433 C C -0.558 174.451 174.990 0.032 0.000 1.248 433 C CA 0.560 59.608 59.018 0.051 0.000 1.742 433 C CB -1.022 26.783 27.740 0.108 0.000 2.017 433 C HN 0.305 nan 8.230 nan 0.000 0.481 434 P HA -0.083 nan 4.420 nan 0.000 0.222 434 P C 1.289 178.592 177.300 0.004 0.000 1.147 434 P CA 1.209 64.317 63.100 0.013 0.000 0.790 434 P CB -0.267 31.438 31.700 0.009 0.000 0.780 435 R N -1.507 118.993 120.500 -0.000 0.000 2.313 435 R HA 0.189 4.529 4.340 0.000 0.000 0.199 435 R C 1.286 177.578 176.300 -0.013 0.000 0.958 435 R CA 0.828 56.923 56.100 -0.008 0.000 1.047 435 R CB -0.563 29.730 30.300 -0.011 0.000 0.955 435 R HN 0.193 nan 8.270 nan 0.000 0.481 436 G N 1.743 110.536 108.800 -0.012 0.000 2.143 436 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 436 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 436 G C -0.362 174.514 174.900 -0.039 0.000 0.981 436 G CA 0.019 45.105 45.100 -0.023 0.000 0.665 436 G HN 0.270 nan 8.290 nan 0.000 0.528 437 D N 1.733 122.112 120.400 -0.036 0.000 2.372 437 D HA 0.379 5.019 4.640 0.000 0.000 0.243 437 D C 0.819 177.072 176.300 -0.078 0.000 1.121 437 D CA 0.258 54.228 54.000 -0.049 0.000 0.898 437 D CB 0.888 41.667 40.800 -0.036 0.000 1.202 437 D HN 0.549 nan 8.370 nan 0.000 0.428 438 D N 0.583 120.923 120.400 -0.099 0.000 2.387 438 D HA 0.015 4.655 4.640 0.000 0.000 0.251 438 D C 1.157 177.368 176.300 -0.149 0.000 1.141 438 D CA -0.618 53.291 54.000 -0.153 0.000 0.987 438 D CB 1.480 42.188 40.800 -0.154 0.000 1.116 438 D HN 0.125 nan 8.370 nan 0.000 0.491 439 I N 0.189 120.636 120.570 -0.206 0.000 2.394 439 I HA -0.184 3.986 4.170 0.000 0.000 0.251 439 I C 2.054 178.105 176.117 -0.111 0.000 1.136 439 I CA 0.970 62.184 61.300 -0.142 0.000 1.425 439 I CB -0.274 37.625 38.000 -0.167 0.000 1.079 439 I HN 0.440 nan 8.210 nan 0.000 0.425 440 L N -0.934 120.186 121.223 -0.172 0.000 2.109 440 L HA -0.154 4.186 4.340 0.000 0.000 0.207 440 L C 2.334 179.152 176.870 -0.087 0.000 1.086 440 L CA 1.464 56.200 54.840 -0.174 0.000 0.760 440 L CB -1.188 40.685 42.059 -0.310 0.000 0.910 440 L HN 0.147 nan 8.230 nan 0.000 0.437 441 T N 0.417 114.923 114.554 -0.080 0.000 2.746 441 T HA -0.144 4.206 4.350 0.000 0.000 0.267 441 T C 1.946 176.631 174.700 -0.024 0.000 1.039 441 T CA 1.366 63.438 62.100 -0.047 0.000 1.142 441 T CB -0.187 68.650 68.868 -0.052 0.000 0.866 441 T HN 0.174 nan 8.240 nan 0.000 0.444 442 I N 0.650 121.205 120.570 -0.024 0.000 2.179 442 I HA -0.128 4.042 4.170 0.000 0.000 0.242 442 I C 2.185 178.318 176.117 0.027 0.000 1.088 442 I CA 1.243 62.544 61.300 0.001 0.000 1.357 442 I CB -0.333 37.671 38.000 0.007 0.000 1.051 442 I HN 0.190 nan 8.210 nan 0.000 0.409 443 L N -0.203 121.040 121.223 0.033 0.000 2.201 443 L HA -0.156 4.184 4.340 0.000 0.000 0.212 443 L C 2.523 179.451 176.870 0.097 0.000 1.105 443 L CA 1.089 55.978 54.840 0.081 0.000 0.775 443 L CB -0.786 41.330 42.059 0.095 0.000 0.913 443 L HN 0.254 nan 8.230 nan 0.000 0.440 444 T N -0.826 113.767 114.554 0.065 0.000 2.708 444 T HA -0.250 4.100 4.350 0.000 0.000 0.266 444 T C 1.775 176.537 174.700 0.104 0.000 1.037 444 T CA 1.602 63.749 62.100 0.078 0.000 1.146 444 T CB -0.081 68.813 68.868 0.044 0.000 0.865 444 T HN 0.393 nan 8.240 nan 0.000 0.435 445 E N 0.503 120.747 120.200 0.073 0.000 2.077 445 E HA -0.129 4.221 4.350 0.000 0.000 0.193 445 E C 2.169 178.855 176.600 0.143 0.000 0.989 445 E CA 0.980 57.433 56.400 0.088 0.000 0.800 445 E CB -0.099 29.620 29.700 0.032 0.000 0.746 445 E HN 0.258 nan 8.360 nan 0.000 0.452 446 V N 1.567 121.551 119.914 0.118 0.000 2.343 446 V HA -0.309 3.811 4.120 0.000 0.000 0.247 446 V C 1.948 178.152 176.094 0.184 0.000 1.051 446 V CA 2.246 64.628 62.300 0.137 0.000 1.036 446 V CB -0.827 31.069 31.823 0.121 0.000 0.654 446 V HN 0.365 nan 8.190 nan 0.000 0.451 447 N N -0.961 117.851 118.700 0.186 0.000 2.069 447 N HA -0.266 4.474 4.740 0.000 0.000 0.191 447 N C 1.953 177.551 175.510 0.146 0.000 1.031 447 N CA 1.840 54.990 53.050 0.168 0.000 0.852 447 N CB -0.318 38.258 38.487 0.149 0.000 1.018 447 N HN 0.591 nan 8.380 nan 0.000 0.423 448 Y N 2.123 122.454 120.300 0.052 0.000 2.097 448 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 448 Y C 2.381 178.289 175.900 0.013 0.000 1.152 448 Y CA 1.521 59.637 58.100 0.028 0.000 1.136 448 Y CB 0.034 38.504 38.460 0.016 0.000 0.975 448 Y HN 0.041 nan 8.280 nan 0.000 0.498 449 E N -0.482 119.802 120.200 0.140 0.000 2.047 449 E HA -0.157 4.193 4.350 0.000 0.000 0.191 449 E C 2.411 178.967 176.600 -0.074 0.000 0.987 449 E CA 1.487 57.907 56.400 0.033 0.000 0.799 449 E CB -0.652 29.098 29.700 0.082 0.000 0.752 449 E HN 0.406 nan 8.360 nan 0.000 0.449 450 V N 1.386 121.307 119.914 0.013 0.000 2.427 450 V HA -0.179 3.941 4.120 0.000 0.000 0.248 450 V C 2.335 178.417 176.094 -0.020 0.000 1.051 450 V CA 1.559 63.882 62.300 0.038 0.000 1.048 450 V CB -0.479 31.486 31.823 0.237 0.000 0.666 450 V HN 0.158 nan 8.190 nan 0.000 0.456 451 S N 0.722 116.397 115.700 -0.042 0.000 2.442 451 S HA -0.144 4.326 4.470 0.000 0.000 0.236 451 S C 1.672 176.173 174.600 -0.165 0.000 1.007 451 S CA 1.152 59.305 58.200 -0.077 0.000 0.965 451 S CB -0.349 62.787 63.200 -0.105 0.000 0.773 451 S HN 0.625 nan 8.310 nan 0.000 0.504 452 N N 0.938 119.485 118.700 -0.255 0.000 2.398 452 N HA 0.115 4.855 4.740 0.000 0.000 0.188 452 N C 0.082 175.424 175.510 -0.279 0.000 1.122 452 N CA 0.383 53.272 53.050 -0.267 0.000 0.866 452 N CB 0.240 38.543 38.487 -0.307 0.000 0.970 452 N HN 0.452 nan 8.380 nan 0.000 0.462 453 K N 1.059 121.226 120.400 -0.389 0.000 2.098 453 K HA 0.221 4.541 4.320 0.000 0.000 0.257 453 K C -0.645 175.677 176.600 -0.462 0.000 0.999 453 K CA -0.388 55.504 56.287 -0.658 0.000 0.924 453 K CB 0.776 32.414 32.500 -1.436 0.000 1.028 453 K HN 0.100 nan 8.250 nan 0.000 0.466 454 D N -0.944 119.233 120.400 -0.371 0.000 2.661 454 D HA 0.077 4.717 4.640 0.000 0.000 0.228 454 D C -1.526 174.829 176.300 0.091 0.000 1.210 454 D CA -0.841 53.138 54.000 -0.035 0.000 0.826 454 D CB 1.142 41.915 40.800 -0.044 0.000 1.542 454 D HN 0.260 nan 8.370 nan 0.000 0.447 455 D N 0.265 120.692 120.400 0.046 0.000 2.456 455 D HA 0.201 4.841 4.640 0.000 0.000 0.219 455 D C 0.076 176.370 176.300 -0.010 0.000 1.126 455 D CA -0.468 53.478 54.000 -0.089 0.000 0.890 455 D CB 1.178 41.746 40.800 -0.386 0.000 1.025 455 D HN 0.385 nan 8.370 nan 0.000 0.511 456 K N 2.375 122.778 120.400 0.005 0.000 2.439 456 K HA -0.074 4.246 4.320 0.000 0.000 0.197 456 K C 1.589 178.199 176.600 0.016 0.000 1.041 456 K CA 0.494 56.787 56.287 0.009 0.000 0.970 456 K CB 0.322 32.825 32.500 0.005 0.000 0.773 456 K HN 0.134 nan 8.250 nan 0.000 0.479 457 K N 1.256 121.669 120.400 0.022 0.000 2.057 457 K HA -0.070 4.250 4.320 0.000 0.000 0.206 457 K C 0.599 177.220 176.600 0.034 0.000 1.050 457 K CA 1.691 57.995 56.287 0.029 0.000 0.935 457 K CB 0.109 32.632 32.500 0.038 0.000 0.715 457 K HN 0.131 nan 8.250 nan 0.000 0.439 458 N N -0.743 117.983 118.700 0.044 0.000 2.171 458 N HA 0.146 4.886 4.740 0.000 0.000 0.212 458 N C -0.953 174.586 175.510 0.048 0.000 1.184 458 N CA 0.033 53.114 53.050 0.052 0.000 0.888 458 N CB 0.646 39.181 38.487 0.080 0.000 1.038 458 N HN -0.065 nan 8.380 nan 0.000 0.517 459 M N 0.337 119.960 119.600 0.037 0.000 2.206 459 M HA -0.126 4.355 4.480 0.000 0.000 0.197 459 M C 0.220 176.553 176.300 0.056 0.000 0.375 459 M CA 0.387 55.708 55.300 0.035 0.000 0.410 459 M CB -2.477 30.139 32.600 0.027 0.000 1.204 459 M HN 0.206 nan 8.290 nan 0.000 0.932 460 G N 0.587 109.432 108.800 0.075 0.000 2.412 460 G HA2 0.659 4.619 3.960 0.000 0.000 0.318 460 G HA3 0.659 4.619 3.960 0.000 0.000 0.318 460 G C 0.253 175.245 174.900 0.154 0.000 1.146 460 G CA -0.574 44.608 45.100 0.138 0.000 0.882 460 G HN 0.236 nan 8.290 nan 0.000 0.501 461 K N -0.260 120.270 120.400 0.216 0.000 2.378 461 K HA 0.534 4.854 4.320 0.000 0.000 0.244 461 K C -0.819 176.007 176.600 0.376 0.000 1.039 461 K CA -0.823 55.619 56.287 0.259 0.000 0.863 461 K CB 2.276 34.863 32.500 0.145 0.000 1.326 461 K HN 0.621 nan 8.250 nan 0.000 0.460 462 Q N 0.952 120.992 119.800 0.399 0.000 2.289 462 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 462 Q C -1.681 174.455 176.000 0.228 0.000 1.038 462 Q CA -0.631 55.381 55.803 0.348 0.000 0.812 462 Q CB 1.796 30.855 28.738 0.534 0.000 1.300 462 Q HN 0.436 nan 8.270 nan 0.000 0.427 463 M N 5.857 125.537 119.600 0.134 0.000 2.006 463 M HA 0.477 4.957 4.480 0.000 0.000 0.314 463 M C -2.630 173.701 176.300 0.051 0.000 0.926 463 M CA -2.006 53.349 55.300 0.091 0.000 0.906 463 M CB 1.486 34.125 32.600 0.064 0.000 1.422 463 M HN 0.319 nan 8.290 nan 0.000 0.397 464 P HA 0.166 nan 4.420 nan 0.000 0.271 464 P C -1.630 175.678 177.300 0.013 0.000 1.233 464 P CA -0.224 62.863 63.100 -0.022 0.000 0.789 464 P CB 0.430 32.167 31.700 0.061 0.000 0.951 465 Q N 0.930 120.720 119.800 -0.017 0.000 2.709 465 Q HA 0.320 4.660 4.340 0.000 0.000 0.232 465 Q C -2.868 173.167 176.000 0.058 0.000 0.856 465 Q CA -1.782 54.039 55.803 0.030 0.000 0.788 465 Q CB 1.212 29.954 28.738 0.008 0.000 1.386 465 Q HN 0.211 nan 8.270 nan 0.000 0.453 466 P HA 0.227 nan 4.420 nan 0.000 0.278 466 P C -1.024 176.391 177.300 0.191 0.000 1.238 466 P CA 0.063 63.264 63.100 0.167 0.000 0.794 466 P CB 1.188 33.007 31.700 0.198 0.000 0.955 467 T N -0.675 114.002 114.554 0.205 0.000 2.909 467 T HA 0.827 5.177 4.350 0.000 0.000 0.299 467 T C -0.952 173.916 174.700 0.280 0.000 1.073 467 T CA -0.762 61.441 62.100 0.171 0.000 0.999 467 T CB 0.940 69.839 68.868 0.052 0.000 1.098 467 T HN 0.362 nan 8.240 nan 0.000 0.477 468 F N -0.993 118.994 119.950 0.062 0.000 2.641 468 F HA 0.714 5.240 4.527 -0.001 0.000 0.308 468 F C 0.292 176.140 175.800 0.080 0.000 1.105 468 F CA -0.858 57.193 58.000 0.084 0.000 0.964 468 F CB 1.530 40.574 39.000 0.074 0.000 1.294 468 F HN 0.653 nan 8.300 nan 0.000 0.442 469 T N 0.062 114.763 114.554 0.245 0.000 3.182 469 T HA 0.399 4.749 4.350 0.000 0.000 0.277 469 T C 0.169 175.023 174.700 0.255 0.000 1.013 469 T CA -0.220 61.981 62.100 0.169 0.000 0.900 469 T CB -0.601 68.362 68.868 0.159 0.000 1.098 469 T HN 0.621 nan 8.240 nan 0.000 0.543 470 L N 1.567 123.024 121.223 0.390 0.000 2.525 470 L HA 0.281 4.621 4.340 0.000 0.000 0.278 470 L C 1.580 178.580 176.870 0.216 0.000 1.218 470 L CA -0.030 54.964 54.840 0.256 0.000 0.878 470 L CB 0.442 42.601 42.059 0.166 0.000 1.127 470 L HN 0.218 nan 8.230 nan 0.000 0.492 471 R N 1.695 122.265 120.500 0.117 0.000 2.365 471 R HA 0.221 4.561 4.340 0.000 0.000 0.223 471 R C -0.258 176.073 176.300 0.051 0.000 0.899 471 R CA 0.088 56.240 56.100 0.087 0.000 1.059 471 R CB 0.556 30.895 30.300 0.064 0.000 1.086 471 R HN 0.574 nan 8.270 nan 0.000 0.522 472 K N 0.190 120.605 120.400 0.026 0.000 2.495 472 K HA 0.344 4.665 4.320 0.000 0.000 0.268 472 K C -0.865 175.707 176.600 -0.046 0.000 1.008 472 K CA -1.065 55.217 56.287 -0.009 0.000 0.882 472 K CB 1.698 34.186 32.500 -0.019 0.000 1.443 472 K HN -0.278 nan 8.250 nan 0.000 0.447 473 K N 1.496 121.857 120.400 -0.066 0.000 2.448 473 K HA 0.063 4.383 4.320 0.000 0.000 0.278 473 K C -0.467 176.046 176.600 -0.146 0.000 1.009 473 K CA -0.244 55.978 56.287 -0.109 0.000 0.995 473 K CB 0.273 32.716 32.500 -0.094 0.000 0.917 473 K HN 0.318 nan 8.250 nan 0.000 0.481 474 L N 4.789 125.884 121.223 -0.212 0.000 2.276 474 L HA 0.232 4.572 4.340 0.000 0.000 0.286 474 L C -0.741 175.856 176.870 -0.456 0.000 1.024 474 L CA -0.675 53.973 54.840 -0.320 0.000 0.826 474 L CB 1.156 43.015 42.059 -0.333 0.000 1.211 474 L HN 0.352 nan 8.230 nan 0.000 0.422 475 V N 1.490 121.146 119.914 -0.430 0.000 2.769 475 V HA 0.650 4.770 4.120 0.000 0.000 0.312 475 V C -0.809 175.031 176.094 -0.424 0.000 1.061 475 V CA -0.621 61.443 62.300 -0.394 0.000 0.931 475 V CB 1.867 33.586 31.823 -0.174 0.000 1.010 475 V HN 0.503 nan 8.190 nan 0.000 0.433 476 F N 2.999 122.935 119.950 -0.024 0.000 2.363 476 F HA 0.659 5.187 4.527 0.002 0.000 0.366 476 F C -2.190 173.598 175.800 -0.019 0.000 1.083 476 F CA -2.640 55.348 58.000 -0.021 0.000 1.176 476 F CB 0.527 39.514 39.000 -0.021 0.000 1.432 476 F HN 0.396 nan 8.300 nan 0.000 0.482 477 P HA 0.134 nan 4.420 nan 0.000 0.272 477 P C 0.798 178.137 177.300 0.065 0.000 1.230 477 P CA -0.015 63.126 63.100 0.068 0.000 0.788 477 P CB 0.961 32.684 31.700 0.039 0.000 0.949 478 S N -1.213 114.511 115.700 0.039 0.000 2.470 478 S HA 0.072 4.542 4.470 0.000 0.000 0.222 478 S C 0.969 175.579 174.600 0.017 0.000 1.024 478 S CA 0.495 58.710 58.200 0.026 0.000 0.931 478 S CB -1.260 61.951 63.200 0.019 0.000 0.791 478 S HN 0.615 nan 8.310 nan 0.000 0.513 479 D N 0.000 120.409 120.400 0.015 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 0.009 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