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 1x11_1_B DATA FIRST_RESID 330 DATA SEQUENCE IIFAANYLGS TQLLXXXXXX XXVRXXQAQE AVSRIKXAQK LAKSXXXXXX DATA SEQUENCE XXXXXXTEVD LFILTQRIKV LNADTQETXX DHPLRTISYI ADIGNIVVLX DATA SEQUENCE ARXXXXXXXX XXXXXXXXXX XXXXXXYKXI CHVFESEDAQ LIAQSIGQAF DATA SEQUENCE SVAYQEFLRA NGINP 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 330 I HA 0.000 nan 4.170 nan 0.000 0.288 330 I C 0.000 175.886 176.117 -0.385 0.000 1.063 330 I CA 0.000 61.098 61.300 -0.337 0.000 1.566 330 I CB 0.000 37.817 38.000 -0.305 0.000 1.214 331 I N 6.230 126.473 120.570 -0.544 0.000 2.571 331 I HA 0.641 nan 4.170 nan 0.000 0.289 331 I C -1.379 174.396 176.117 -0.569 0.000 1.115 331 I CA -0.866 60.218 61.300 -0.360 0.000 1.045 331 I CB 3.098 41.039 38.000 -0.098 0.000 1.238 331 I HN 0.033 7.813 8.210 -0.716 0.000 0.424 332 F N 4.934 124.862 119.950 -0.036 0.000 2.579 332 F HA 0.437 nan 4.527 nan 0.000 0.324 332 F C -1.733 174.043 175.800 -0.040 0.000 1.058 332 F CA -2.112 55.862 58.000 -0.044 0.000 0.944 332 F CB 4.417 43.375 39.000 -0.070 0.000 1.245 332 F HN 0.535 8.804 8.300 -0.052 0.000 0.477 333 A N -0.300 122.642 122.820 0.203 0.000 2.305 333 A HA 0.836 nan 4.320 nan 0.000 0.322 333 A C -2.248 175.387 177.584 0.085 0.000 1.187 333 A CA -1.515 50.586 52.037 0.107 0.000 0.825 333 A CB 1.316 20.369 19.000 0.087 0.000 1.164 333 A HN 0.639 8.948 8.150 0.265 0.000 0.498 334 A N 1.873 124.739 122.820 0.078 0.000 2.552 334 A HA 0.736 nan 4.320 nan 0.000 0.288 334 A C -2.735 174.942 177.584 0.156 0.000 1.193 334 A CA -1.103 50.993 52.037 0.099 0.000 0.713 334 A CB 3.503 22.545 19.000 0.070 0.000 1.305 334 A HN 0.339 8.536 8.150 0.079 0.000 0.424 335 N N -1.833 116.983 118.700 0.193 0.000 2.443 335 N HA 0.588 nan 4.740 nan 0.000 0.269 335 N C -1.676 173.995 175.510 0.268 0.000 0.985 335 N CA -0.661 52.505 53.050 0.193 0.000 0.921 335 N CB 3.976 42.530 38.487 0.111 0.000 1.195 335 N HN 0.131 8.623 8.380 0.186 0.000 0.492 336 Y N 6.227 126.637 120.300 0.182 0.000 2.537 336 Y HA -0.047 nan 4.550 nan 0.000 0.339 336 Y C -0.985 174.920 175.900 0.009 0.000 1.066 336 Y CA 0.634 58.797 58.100 0.105 0.000 1.357 336 Y CB 0.245 38.749 38.460 0.074 0.000 1.175 336 Y HN 0.653 9.157 8.280 0.374 0.000 0.525 337 L N 7.112 127.936 121.223 -0.664 0.000 2.590 337 L HA 0.260 nan 4.340 nan 0.000 0.227 337 L C 0.160 176.643 176.870 -0.644 0.000 1.099 337 L CA 0.082 54.627 54.840 -0.492 0.000 0.872 337 L CB 0.516 42.415 42.059 -0.267 0.000 1.088 337 L HN 0.182 7.987 8.230 -0.708 0.000 0.479 338 G N -2.403 105.641 108.800 -1.260 0.000 2.347 338 G HA2 -0.211 nan 3.960 nan 0.000 0.341 338 G HA3 -0.211 nan 3.960 nan 0.000 0.341 338 G C -3.056 171.642 174.900 -0.336 0.000 1.287 338 G CA -0.278 44.434 45.100 -0.646 0.000 0.984 338 G HN -0.766 6.196 8.290 -2.213 0.000 0.526 339 S N -3.171 112.522 115.700 -0.013 0.000 2.535 339 S HA 0.767 nan 4.470 nan 0.000 0.272 339 S C -1.370 173.247 174.600 0.029 0.000 1.149 339 S CA -1.055 57.179 58.200 0.056 0.000 0.888 339 S CB 2.190 65.552 63.200 0.270 0.000 1.110 339 S HN -0.173 8.147 8.310 0.016 0.000 0.463 340 T N -1.913 112.639 114.554 -0.003 0.000 2.938 340 T HA 0.498 nan 4.350 nan 0.000 0.285 340 T C -1.622 173.093 174.700 0.026 0.000 1.028 340 T CA -1.577 60.534 62.100 0.019 0.000 1.005 340 T CB 1.969 70.840 68.868 0.005 0.000 1.157 340 T HN 0.394 8.618 8.240 -0.027 0.000 0.550 341 Q N -1.474 118.375 119.800 0.081 0.000 2.356 341 Q HA 0.362 nan 4.340 nan 0.000 0.270 341 Q C -1.325 174.715 176.000 0.067 0.000 1.058 341 Q CA -1.194 54.681 55.803 0.119 0.000 0.802 341 Q CB 3.149 32.072 28.738 0.307 0.000 1.303 341 Q HN 0.302 8.629 8.270 0.094 0.000 0.444 342 L N 3.098 124.342 121.223 0.036 0.000 2.282 342 L HA 0.185 nan 4.340 nan 0.000 0.288 342 L C -0.955 175.911 176.870 -0.006 0.000 1.033 342 L CA -1.074 53.759 54.840 -0.012 0.000 0.807 342 L CB 1.049 43.093 42.059 -0.024 0.000 1.209 342 L HN 0.305 8.559 8.230 0.041 0.000 0.423 357 A N 1.329 124.142 122.820 -0.012 0.000 1.898 357 A HA -0.165 nan 4.320 nan 0.000 0.214 357 A C 1.093 178.702 177.584 0.043 0.000 1.183 357 A CA 2.892 54.966 52.037 0.061 0.000 0.622 357 A CB -0.269 18.833 19.000 0.170 0.000 0.824 357 A HN 0.131 8.253 8.150 -0.047 0.000 0.444 358 Q N -0.736 119.081 119.800 0.028 0.000 2.061 358 Q HA -0.374 nan 4.340 nan 0.000 0.204 358 Q C 1.861 177.864 176.000 0.005 0.000 0.984 358 Q CA 3.549 59.364 55.803 0.018 0.000 0.846 358 Q CB -0.853 27.892 28.738 0.010 0.000 0.902 358 Q HN 0.149 8.431 8.270 0.020 0.000 0.421 359 E N -1.579 118.618 120.200 -0.005 0.000 2.204 359 E HA -0.237 nan 4.350 nan 0.000 0.194 359 E C 1.354 177.948 176.600 -0.010 0.000 0.989 359 E CA 2.517 58.910 56.400 -0.012 0.000 0.824 359 E CB -0.896 28.792 29.700 -0.021 0.000 0.756 359 E HN 0.171 8.525 8.360 -0.010 0.000 0.477 360 A N -0.831 121.987 122.820 -0.004 0.000 1.930 360 A HA -0.110 nan 4.320 nan 0.000 0.215 360 A C 2.322 179.901 177.584 -0.009 0.000 1.176 360 A CA 2.977 55.011 52.037 -0.005 0.000 0.632 360 A CB -0.532 18.471 19.000 0.005 0.000 0.819 360 A HN -0.522 7.490 8.150 0.001 0.139 0.445 361 V N -0.609 119.307 119.914 0.003 0.000 2.358 361 V HA -0.482 nan 4.120 nan 0.000 0.246 361 V C 2.071 178.159 176.094 -0.011 0.000 1.047 361 V CA 4.217 66.516 62.300 -0.001 0.000 1.035 361 V CB -1.159 30.672 31.823 0.014 0.000 0.658 361 V HN 0.361 8.465 8.190 0.012 0.093 0.452 362 S N -0.164 115.531 115.700 -0.008 0.000 2.355 362 S HA -0.304 nan 4.470 nan 0.000 0.222 362 S C 1.905 176.496 174.600 -0.016 0.000 1.031 362 S CA 3.130 61.323 58.200 -0.011 0.000 0.993 362 S CB -0.055 63.140 63.200 -0.008 0.000 0.859 362 S HN 0.138 8.445 8.310 -0.005 0.000 0.453 363 R N 0.461 120.951 120.500 -0.016 0.000 2.113 363 R HA -0.268 nan 4.340 nan 0.000 0.244 363 R C 2.294 178.579 176.300 -0.025 0.000 1.142 363 R CA 2.379 58.469 56.100 -0.017 0.000 0.953 363 R CB -0.279 30.012 30.300 -0.015 0.000 0.860 363 R HN -0.655 7.607 8.270 -0.014 0.000 0.438 364 I N -1.597 118.952 120.570 -0.035 0.000 2.179 364 I HA -0.330 nan 4.170 nan 0.000 0.242 364 I C 0.774 176.863 176.117 -0.046 0.000 1.088 364 I CA 1.509 62.775 61.300 -0.056 0.000 1.357 364 I CB -1.205 36.746 38.000 -0.083 0.000 1.051 364 I HN -0.433 7.756 8.210 -0.032 0.002 0.409 368 Q N 0.716 120.500 119.800 -0.027 0.000 2.030 368 Q HA -0.429 nan 4.340 nan 0.000 0.204 368 Q C 2.237 178.227 176.000 -0.016 0.000 0.986 368 Q CA 2.775 58.562 55.803 -0.026 0.000 0.843 368 Q CB 0.212 28.930 28.738 -0.034 0.000 0.904 368 Q HN 0.401 8.652 8.270 -0.033 0.000 0.420 369 K N -0.947 119.444 120.400 -0.014 0.000 2.211 369 K HA -0.197 nan 4.320 nan 0.000 0.204 369 K C 1.787 178.383 176.600 -0.007 0.000 1.047 369 K CA 2.345 58.626 56.287 -0.010 0.000 0.935 369 K CB -0.850 31.644 32.500 -0.009 0.000 0.728 369 K HN -0.091 8.041 8.250 -0.017 0.109 0.452 370 L N -2.547 118.671 121.223 -0.008 0.000 2.102 370 L HA -0.081 nan 4.340 nan 0.000 0.202 370 L C 2.018 178.886 176.870 -0.004 0.000 1.076 370 L CA 1.598 56.435 54.840 -0.005 0.000 0.761 370 L CB 0.204 42.260 42.059 -0.004 0.000 0.921 370 L HN -0.868 7.211 8.230 -0.010 0.145 0.444 371 A N -2.045 120.772 122.820 -0.005 0.000 2.066 371 A HA -0.143 nan 4.320 nan 0.000 0.218 371 A C 0.525 178.108 177.584 -0.002 0.000 1.157 371 A CA 1.323 53.359 52.037 -0.003 0.000 0.670 371 A CB 0.088 19.085 19.000 -0.004 0.000 0.804 371 A HN 0.023 8.168 8.150 -0.008 0.000 0.453 372 K N -0.746 119.652 120.400 -0.003 0.000 2.948 372 K HA 0.234 nan 4.320 nan 0.000 0.323 372 K C -0.098 176.501 176.600 -0.001 0.000 1.015 372 K CA 0.090 56.376 56.287 -0.002 0.000 1.117 372 K CB 0.373 32.870 32.500 -0.004 0.000 1.264 372 K HN -0.255 7.944 8.250 -0.005 0.047 0.486 387 E N 3.912 124.171 120.200 0.098 0.000 2.480 387 E HA 0.342 nan 4.350 nan 0.000 0.258 387 E C -0.174 176.484 176.600 0.097 0.000 0.984 387 E CA 0.729 57.184 56.400 0.091 0.000 0.930 387 E CB -0.210 29.526 29.700 0.061 0.000 0.936 387 E HN 0.156 8.563 8.360 0.077 0.000 0.466 388 V N -1.420 118.562 119.914 0.113 0.000 3.160 388 V HA 0.756 nan 4.120 nan 0.000 0.310 388 V C -1.783 174.351 176.094 0.067 0.000 1.181 388 V CA -2.683 59.675 62.300 0.097 0.000 1.047 388 V CB 3.556 35.471 31.823 0.154 0.000 1.068 388 V HN 0.561 8.824 8.190 0.122 0.000 0.441 389 D N 0.476 120.902 120.400 0.042 0.000 2.593 389 D HA 0.681 nan 4.640 nan 0.000 0.251 389 D C -1.212 175.098 176.300 0.018 0.000 1.140 389 D CA -0.383 53.636 54.000 0.031 0.000 0.855 389 D CB 3.240 44.055 40.800 0.025 0.000 1.267 389 D HN 0.338 8.730 8.370 0.038 0.000 0.532 390 L N 2.504 123.722 121.223 -0.009 0.000 2.268 390 L HA 0.515 nan 4.340 nan 0.000 0.289 390 L C -1.068 175.806 176.870 0.007 0.000 1.064 390 L CA -0.811 53.999 54.840 -0.048 0.000 0.824 390 L CB 0.219 42.180 42.059 -0.163 0.000 1.202 390 L HN 1.026 9.159 8.230 0.009 0.102 0.433 391 F N 7.974 127.872 119.950 -0.087 0.000 2.421 391 F HA 0.461 nan 4.527 nan 0.000 0.358 391 F C -2.153 173.603 175.800 -0.073 0.000 1.115 391 F CA -1.406 56.539 58.000 -0.090 0.000 1.160 391 F CB 1.138 40.096 39.000 -0.070 0.000 1.123 391 F HN 0.757 9.166 8.300 0.183 0.000 0.508 392 I N 9.326 129.423 120.570 -0.789 0.000 2.404 392 I HA 0.650 nan 4.170 nan 0.000 0.293 392 I C -1.360 174.304 176.117 -0.755 0.000 0.992 392 I CA -0.316 60.589 61.300 -0.659 0.000 1.149 392 I CB 1.383 39.189 38.000 -0.323 0.000 1.315 392 I HN 0.738 8.480 8.210 -0.604 0.105 0.446 393 L N 1.835 122.721 121.223 -0.562 0.000 2.669 393 L HA 0.463 nan 4.340 nan 0.000 0.255 393 L C -0.901 175.882 176.870 -0.145 0.000 1.123 393 L CA -0.660 53.979 54.840 -0.334 0.000 0.941 393 L CB 2.813 44.690 42.059 -0.302 0.000 1.552 393 L HN 0.087 8.045 8.230 -0.453 0.000 0.394 394 T N -6.445 108.078 114.554 -0.052 0.000 3.085 394 T HA -0.060 nan 4.350 nan 0.000 0.263 394 T C 0.816 175.551 174.700 0.057 0.000 1.127 394 T CA 1.202 63.315 62.100 0.022 0.000 1.103 394 T CB -0.248 68.644 68.868 0.041 0.000 0.921 394 T HN 0.117 8.329 8.240 -0.047 0.000 0.510 395 Q N 0.067 119.895 119.800 0.047 0.000 2.259 395 Q HA 0.093 nan 4.340 nan 0.000 0.201 395 Q C -0.051 176.005 176.000 0.093 0.000 0.938 395 Q CA 1.152 57.003 55.803 0.081 0.000 0.872 395 Q CB 0.735 29.532 28.738 0.099 0.000 0.971 395 Q HN 0.292 8.510 8.270 0.015 0.062 0.494 396 R N -6.612 113.930 120.500 0.070 0.000 2.921 396 R HA 0.515 nan 4.340 nan 0.000 0.268 396 R C -2.443 173.874 176.300 0.029 0.000 1.008 396 R CA -0.891 55.268 56.100 0.098 0.000 0.876 396 R CB 1.914 32.302 30.300 0.147 0.000 1.395 396 R HN -0.672 7.605 8.270 0.012 0.000 0.443 397 I N -0.363 120.264 120.570 0.095 0.000 2.500 397 I HA 0.473 nan 4.170 nan 0.000 0.286 397 I C -1.724 174.475 176.117 0.137 0.000 1.063 397 I CA -1.658 59.671 61.300 0.049 0.000 1.062 397 I CB 2.146 40.188 38.000 0.070 0.000 1.223 397 I HN 0.532 8.839 8.210 0.160 0.000 0.435 398 K N 7.284 127.796 120.400 0.186 0.000 2.270 398 K HA 0.513 nan 4.320 nan 0.000 0.255 398 K C -2.069 174.595 176.600 0.107 0.000 0.936 398 K CA -1.534 54.858 56.287 0.176 0.000 0.809 398 K CB 2.799 35.451 32.500 0.253 0.000 1.131 398 K HN 0.491 8.854 8.250 0.189 0.000 0.427 399 V N 3.412 123.351 119.914 0.041 0.000 2.313 399 V HA 0.502 nan 4.120 nan 0.000 0.278 399 V C -0.761 175.330 176.094 -0.006 0.000 1.017 399 V CA -0.955 61.353 62.300 0.014 0.000 0.823 399 V CB -0.251 31.584 31.823 0.019 0.000 1.010 399 V HN 0.329 8.531 8.190 0.020 0.000 0.443 400 L N 8.141 129.367 121.223 0.006 0.000 2.334 400 L HA 0.327 nan 4.340 nan 0.000 0.275 400 L C -0.946 175.923 176.870 -0.002 0.000 1.036 400 L CA -1.544 53.289 54.840 -0.012 0.000 0.807 400 L CB 2.821 44.867 42.059 -0.021 0.000 1.231 400 L HN 0.765 9.008 8.230 0.021 0.000 0.438 401 N N 2.783 121.477 118.700 -0.010 0.000 2.440 401 N HA -0.167 nan 4.740 nan 0.000 0.265 401 N C 0.842 176.357 175.510 0.009 0.000 1.239 401 N CA 0.701 53.752 53.050 0.003 0.000 0.909 401 N CB 1.195 39.678 38.487 -0.006 0.000 1.066 401 N HN 0.209 8.575 8.380 -0.023 0.000 0.474 402 A N 7.653 130.487 122.820 0.025 0.000 2.186 402 A HA -0.240 nan 4.320 nan 0.000 0.219 402 A C 0.416 178.008 177.584 0.014 0.000 1.159 402 A CA 2.256 54.306 52.037 0.023 0.000 0.680 402 A CB -0.124 18.898 19.000 0.037 0.000 0.787 402 A HN 0.429 8.499 8.150 0.038 0.103 0.467 403 D N -2.388 118.019 120.400 0.011 0.000 2.943 403 D HA 0.028 nan 4.640 nan 0.000 0.282 403 D C 1.988 178.287 176.300 -0.003 0.000 1.148 403 D CA 1.226 55.229 54.000 0.006 0.000 1.006 403 D CB 0.241 41.047 40.800 0.009 0.000 1.168 403 D HN -0.252 8.310 8.370 0.013 -0.184 0.450 404 T N -4.001 110.550 114.554 -0.005 0.000 3.035 404 T HA -0.054 nan 4.350 nan 0.000 0.268 404 T C 1.307 175.995 174.700 -0.020 0.000 1.109 404 T CA 0.684 62.776 62.100 -0.012 0.000 1.119 404 T CB 0.492 69.352 68.868 -0.013 0.000 0.900 404 T HN -0.557 7.902 8.240 -0.001 -0.220 0.503 405 Q N -1.956 117.832 119.800 -0.020 0.000 2.452 405 Q HA -0.353 nan 4.340 nan 0.000 0.248 405 Q C -1.132 174.844 176.000 -0.040 0.000 0.874 405 Q CA 1.320 57.104 55.803 -0.031 0.000 1.208 405 Q CB -2.038 26.677 28.738 -0.037 0.000 1.569 405 Q HN 0.215 8.333 8.270 -0.013 0.144 0.579 406 E N -0.092 120.088 120.200 -0.034 0.000 2.366 406 E HA 0.056 nan 4.350 nan 0.000 0.266 406 E C -0.331 176.243 176.600 -0.044 0.000 1.051 406 E CA -0.288 56.089 56.400 -0.039 0.000 0.884 406 E CB 1.935 31.616 29.700 -0.032 0.000 1.006 406 E HN -0.647 7.637 8.360 -0.026 0.060 0.417 411 H N 3.680 122.813 119.070 0.105 0.000 2.511 411 H HA 0.377 nan 4.556 nan 0.000 0.328 411 H C -2.333 173.056 175.328 0.101 0.000 1.044 411 H CA -2.367 53.747 56.048 0.110 0.000 1.212 411 H CB 2.750 32.598 29.762 0.143 0.000 1.428 411 H HN 0.308 8.680 8.280 0.154 0.000 0.483 412 P HA -0.047 nan 4.420 nan 0.000 0.271 412 P C 0.120 177.515 177.300 0.157 0.000 1.220 412 P CA 0.103 63.295 63.100 0.153 0.000 0.768 412 P CB 0.534 32.304 31.700 0.117 0.000 0.848 413 L N 2.833 124.146 121.223 0.150 0.000 2.103 413 L HA -0.480 nan 4.340 nan 0.000 0.215 413 L C 1.968 178.899 176.870 0.101 0.000 1.080 413 L CA 3.774 58.722 54.840 0.180 0.000 0.764 413 L CB -0.485 41.701 42.059 0.212 0.000 0.890 413 L HN -0.131 8.180 8.230 0.136 0.000 0.435 414 R N -3.607 116.920 120.500 0.044 0.000 2.241 414 R HA -0.264 nan 4.340 nan 0.000 0.224 414 R C 1.164 177.438 176.300 -0.045 0.000 1.101 414 R CA 2.196 58.272 56.100 -0.040 0.000 0.995 414 R CB -0.767 29.503 30.300 -0.050 0.000 0.870 414 R HN 0.142 8.436 8.270 0.065 0.015 0.463 415 T N -5.835 108.725 114.554 0.011 0.000 3.081 415 T HA 0.098 nan 4.350 nan 0.000 0.250 415 T C -0.342 174.329 174.700 -0.050 0.000 1.100 415 T CA 0.210 62.310 62.100 -0.001 0.000 1.038 415 T CB 0.291 69.202 68.868 0.072 0.000 0.962 415 T HN -0.061 8.052 8.240 0.056 0.161 0.516 416 I N 3.634 124.189 120.570 -0.025 0.000 2.315 416 I HA 0.155 nan 4.170 nan 0.000 0.291 416 I C -0.149 175.905 176.117 -0.106 0.000 1.006 416 I CA 0.340 61.637 61.300 -0.005 0.000 1.265 416 I CB 0.907 39.019 38.000 0.186 0.000 1.387 416 I HN -0.139 7.872 8.210 0.010 0.204 0.475 417 S N 7.678 123.336 115.700 -0.070 0.000 2.370 417 S HA -0.157 nan 4.470 nan 0.000 0.214 417 S C -0.958 173.628 174.600 -0.022 0.000 1.033 417 S CA 0.978 59.112 58.200 -0.110 0.000 0.941 417 S CB 0.540 63.713 63.200 -0.044 0.000 0.886 417 S HN 0.486 8.784 8.310 -0.021 0.000 0.521 418 Y N 0.826 121.118 120.300 -0.013 0.000 2.499 418 Y HA 0.082 nan 4.550 nan 0.000 0.347 418 Y C -2.413 173.592 175.900 0.175 0.000 0.987 418 Y CA -0.459 57.685 58.100 0.074 0.000 1.044 418 Y CB 2.356 40.829 38.460 0.022 0.000 1.245 418 Y HN -0.498 7.901 8.280 0.198 0.000 0.461 419 I N 4.410 124.804 120.570 -0.294 0.000 2.619 419 I HA 0.291 nan 4.170 nan 0.000 0.292 419 I C -2.077 173.747 176.117 -0.487 0.000 1.100 419 I CA -1.425 59.761 61.300 -0.190 0.000 1.043 419 I CB 4.096 42.056 38.000 -0.066 0.000 1.239 419 I HN -0.032 7.758 8.210 -0.700 0.000 0.420 420 A N 7.806 130.524 122.820 -0.170 0.000 2.459 420 A HA 0.496 nan 4.320 nan 0.000 0.296 420 A C -3.075 174.512 177.584 0.005 0.000 1.039 420 A CA -0.395 51.586 52.037 -0.092 0.000 0.698 420 A CB 3.325 22.399 19.000 0.124 0.000 1.261 420 A HN 0.379 8.522 8.150 -0.011 0.000 0.405 421 D N 1.339 121.730 120.400 -0.015 0.000 2.303 421 D HA 0.497 nan 4.640 nan 0.000 0.236 421 D C -0.714 175.595 176.300 0.015 0.000 1.068 421 D CA -1.005 52.994 54.000 -0.001 0.000 0.830 421 D CB 0.982 41.761 40.800 -0.034 0.000 1.109 421 D HN 0.115 8.462 8.370 -0.038 0.000 0.496 422 I N 5.167 125.753 120.570 0.027 0.000 2.464 422 I HA 0.154 nan 4.170 nan 0.000 0.277 422 I C 0.343 176.470 176.117 0.016 0.000 1.040 422 I CA -0.933 60.383 61.300 0.027 0.000 1.153 422 I CB -0.169 37.855 38.000 0.040 0.000 1.274 422 I HN 0.069 8.299 8.210 0.034 0.000 0.469 423 G N 9.336 118.140 108.800 0.006 0.000 5.059 423 G HA2 -0.463 nan 3.960 nan 0.000 0.336 423 G HA3 -0.463 nan 3.960 nan 0.000 0.336 423 G C -0.275 174.623 174.900 -0.004 0.000 1.364 423 G CA 2.034 47.134 45.100 0.000 0.000 1.020 423 G HN 0.684 8.976 8.290 0.004 0.000 0.807 424 N N 0.772 119.474 118.700 0.004 0.000 2.167 424 N HA 0.145 nan 4.740 nan 0.000 0.234 424 N C -1.649 173.874 175.510 0.022 0.000 1.312 424 N CA -0.814 52.239 53.050 0.004 0.000 0.861 424 N CB 1.701 40.190 38.487 0.003 0.000 1.217 424 N HN -0.032 8.333 8.380 0.009 0.021 0.504 425 I N 0.977 121.567 120.570 0.033 0.000 2.603 425 I HA 0.586 nan 4.170 nan 0.000 0.300 425 I C -2.088 174.080 176.117 0.085 0.000 1.017 425 I CA -1.250 60.088 61.300 0.063 0.000 1.098 425 I CB 3.274 41.303 38.000 0.048 0.000 1.279 425 I HN -0.491 7.735 8.210 0.026 0.000 0.437 426 V N 5.291 125.299 119.914 0.156 0.000 2.448 426 V HA 0.604 nan 4.120 nan 0.000 0.295 426 V C -1.349 174.910 176.094 0.276 0.000 1.025 426 V CA -1.514 60.895 62.300 0.182 0.000 0.859 426 V CB 1.411 33.336 31.823 0.169 0.000 0.988 426 V HN 0.877 9.077 8.190 0.209 0.115 0.431 427 V N 6.274 126.311 119.914 0.206 0.000 2.357 427 V HA 0.740 nan 4.120 nan 0.000 0.284 427 V C -1.538 174.703 176.094 0.245 0.000 1.018 427 V CA -1.343 61.087 62.300 0.217 0.000 0.841 427 V CB 0.013 31.939 31.823 0.171 0.000 0.991 427 V HN 0.631 8.909 8.190 0.147 0.000 0.437 460 C N 9.032 128.217 119.300 -0.191 0.000 2.251 460 C HA 0.448 nan 4.460 nan 0.000 0.323 460 C C -1.177 173.708 174.990 -0.176 0.000 1.241 460 C CA -1.819 57.120 59.018 -0.133 0.000 1.601 460 C CB 0.778 28.496 27.740 -0.037 0.000 2.251 460 C HN 0.697 8.740 8.230 -0.135 0.105 0.488 461 H N 5.324 124.434 119.070 0.068 0.000 2.517 461 H HA 0.382 nan 4.556 nan 0.000 0.317 461 H C -1.344 173.860 175.328 -0.208 0.000 1.080 461 H CA -0.805 55.207 56.048 -0.059 0.000 1.301 461 H CB 0.853 30.619 29.762 0.007 0.000 1.425 461 H HN 0.921 9.100 8.280 0.010 0.107 0.471 462 V N 5.598 125.354 119.914 -0.262 0.000 2.357 462 V HA 0.509 nan 4.120 nan 0.000 0.284 462 V C -1.789 174.069 176.094 -0.393 0.000 1.018 462 V CA -0.614 61.556 62.300 -0.216 0.000 0.841 462 V CB 0.574 32.307 31.823 -0.149 0.000 0.991 462 V HN 0.480 8.498 8.190 -0.286 0.000 0.437 463 F N 6.761 126.747 119.950 0.060 0.000 2.556 463 F HA 0.733 nan 4.527 nan 0.000 0.327 463 F C -1.607 174.207 175.800 0.023 0.000 1.059 463 F CA -2.351 55.684 58.000 0.059 0.000 0.953 463 F CB 3.928 43.001 39.000 0.122 0.000 1.227 463 F HN 0.880 9.363 8.300 0.306 0.000 0.478 464 E N 0.171 120.502 120.200 0.219 0.000 2.210 464 E HA 0.689 nan 4.350 nan 0.000 0.266 464 E C -2.001 174.659 176.600 0.100 0.000 0.883 464 E CA -1.507 54.961 56.400 0.115 0.000 0.761 464 E CB 3.389 33.126 29.700 0.061 0.000 1.156 464 E HN 0.456 8.965 8.360 0.248 0.000 0.412 465 S N 4.911 120.645 115.700 0.056 0.000 2.596 465 S HA 0.359 nan 4.470 nan 0.000 0.270 465 S C 0.212 174.805 174.600 -0.011 0.000 1.155 465 S CA -1.520 56.693 58.200 0.022 0.000 0.827 465 S CB 2.084 65.284 63.200 0.001 0.000 1.130 465 S HN 0.421 8.758 8.310 0.046 0.000 0.467 466 E N 3.804 123.991 120.200 -0.021 0.000 2.158 466 E HA -0.064 nan 4.350 nan 0.000 0.191 466 E C 1.070 177.623 176.600 -0.079 0.000 0.982 466 E CA 1.768 58.147 56.400 -0.034 0.000 0.823 466 E CB 0.038 29.726 29.700 -0.019 0.000 0.766 466 E HN 0.795 9.150 8.360 -0.008 0.000 0.468 467 D N -0.017 120.306 120.400 -0.128 0.000 2.587 467 D HA 0.253 nan 4.640 nan 0.000 0.233 467 D C -0.413 175.725 176.300 -0.270 0.000 1.213 467 D CA -0.646 53.201 54.000 -0.254 0.000 0.827 467 D CB -0.172 40.368 40.800 -0.434 0.000 1.006 467 D HN -0.436 7.873 8.370 -0.101 0.000 0.490 468 A N -0.644 122.086 122.820 -0.149 0.000 2.032 468 A HA -0.372 nan 4.320 nan 0.000 0.221 468 A C 1.545 179.053 177.584 -0.128 0.000 1.165 468 A CA 3.273 55.245 52.037 -0.110 0.000 0.645 468 A CB -0.317 18.656 19.000 -0.045 0.000 0.807 468 A HN -0.446 7.539 8.150 -0.108 0.100 0.453 469 Q N -2.324 117.392 119.800 -0.140 0.000 2.163 469 Q HA -0.167 nan 4.340 nan 0.000 0.198 469 Q C 1.786 177.681 176.000 -0.174 0.000 0.954 469 Q CA 2.394 58.121 55.803 -0.127 0.000 0.851 469 Q CB -0.314 28.365 28.738 -0.098 0.000 0.928 469 Q HN -0.087 8.076 8.270 -0.139 0.023 0.459 470 L N 0.039 121.103 121.223 -0.265 0.000 2.217 470 L HA -0.161 nan 4.340 nan 0.000 0.211 470 L C 1.500 178.140 176.870 -0.384 0.000 1.107 470 L CA 2.331 56.963 54.840 -0.347 0.000 0.783 470 L CB -0.545 41.201 42.059 -0.521 0.000 0.919 470 L HN -0.756 7.226 8.230 -0.281 0.079 0.442 471 I N -1.353 118.979 120.570 -0.397 0.000 2.233 471 I HA -0.571 nan 4.170 nan 0.000 0.243 471 I C 1.352 177.380 176.117 -0.148 0.000 1.093 471 I CA 4.480 65.650 61.300 -0.216 0.000 1.380 471 I CB -0.574 37.317 38.000 -0.181 0.000 1.067 471 I HN 0.286 8.236 8.210 -0.398 0.021 0.413 472 A N -0.536 122.191 122.820 -0.154 0.000 1.855 472 A HA -0.373 nan 4.320 nan 0.000 0.215 472 A C 2.054 179.539 177.584 -0.164 0.000 1.191 472 A CA 3.344 55.290 52.037 -0.152 0.000 0.613 472 A CB -0.972 17.955 19.000 -0.121 0.000 0.829 472 A HN -0.632 7.423 8.150 -0.159 0.000 0.442 473 Q N -1.277 118.443 119.800 -0.134 0.000 2.077 473 Q HA -0.447 nan 4.340 nan 0.000 0.206 473 Q C 2.777 178.713 176.000 -0.108 0.000 0.989 473 Q CA 3.310 59.049 55.803 -0.106 0.000 0.853 473 Q CB -0.134 28.552 28.738 -0.086 0.000 0.907 473 Q HN 0.404 8.484 8.270 -0.136 0.108 0.418 474 S N 0.597 116.245 115.700 -0.087 0.000 2.368 474 S HA -0.288 nan 4.470 nan 0.000 0.225 474 S C 2.118 176.617 174.600 -0.168 0.000 1.030 474 S CA 4.193 62.360 58.200 -0.055 0.000 0.999 474 S CB -0.422 62.835 63.200 0.096 0.000 0.844 474 S HN -0.201 7.942 8.310 -0.089 0.114 0.459 475 I N 1.154 121.568 120.570 -0.259 0.000 2.394 475 I HA -0.391 nan 4.170 nan 0.000 0.251 475 I C 1.828 177.459 176.117 -0.811 0.000 1.136 475 I CA 3.517 64.518 61.300 -0.499 0.000 1.425 475 I CB -0.366 37.339 38.000 -0.492 0.000 1.079 475 I HN 0.063 8.074 8.210 -0.208 0.074 0.425 476 G N -0.488 108.006 108.800 -0.511 0.000 2.408 476 G HA2 -0.330 nan 3.960 nan 0.000 0.217 476 G HA3 -0.330 nan 3.960 nan 0.000 0.217 476 G C 1.192 176.018 174.900 -0.123 0.000 1.150 476 G CA 2.090 47.004 45.100 -0.311 0.000 0.776 476 G HN 0.562 8.643 8.290 -0.348 0.000 0.542 477 Q N 1.904 121.633 119.800 -0.117 0.000 2.084 477 Q HA -0.321 nan 4.340 nan 0.000 0.202 477 Q C 2.395 178.381 176.000 -0.022 0.000 0.978 477 Q CA 2.800 58.581 55.803 -0.036 0.000 0.844 477 Q CB -0.451 28.265 28.738 -0.036 0.000 0.898 477 Q HN -0.085 8.016 8.270 -0.151 0.078 0.426 478 A N 0.256 123.011 122.820 -0.109 0.000 1.892 478 A HA -0.313 nan 4.320 nan 0.000 0.218 478 A C 2.118 179.754 177.584 0.088 0.000 1.188 478 A CA 3.230 55.227 52.037 -0.068 0.000 0.631 478 A CB -0.911 17.985 19.000 -0.173 0.000 0.822 478 A HN 0.075 8.115 8.150 -0.184 0.000 0.447 479 F N -2.446 117.507 119.950 0.005 0.000 2.043 479 F HA -0.430 nan 4.527 nan 0.000 0.297 479 F C 2.346 178.192 175.800 0.075 0.000 1.121 479 F CA 1.287 59.298 58.000 0.019 0.000 1.199 479 F CB -1.222 37.766 39.000 -0.021 0.000 0.968 479 F HN -0.096 7.994 8.300 -0.228 0.072 0.478 480 S N 0.183 116.049 115.700 0.277 0.000 2.372 480 S HA -0.467 nan 4.470 nan 0.000 0.227 480 S C 2.389 177.119 174.600 0.217 0.000 1.044 480 S CA 3.862 62.200 58.200 0.231 0.000 1.050 480 S CB -0.026 63.264 63.200 0.150 0.000 0.901 480 S HN -0.183 8.271 8.310 0.241 0.000 0.447 481 V N 1.096 121.101 119.914 0.152 0.000 2.307 481 V HA -0.391 nan 4.120 nan 0.000 0.245 481 V C 1.654 177.832 176.094 0.140 0.000 1.045 481 V CA 4.061 66.430 62.300 0.114 0.000 1.024 481 V CB -0.979 30.885 31.823 0.069 0.000 0.651 481 V HN -0.110 8.157 8.190 0.129 0.000 0.449 482 A N -0.136 122.787 122.820 0.173 0.000 1.940 482 A HA -0.329 nan 4.320 nan 0.000 0.219 482 A C 1.644 179.385 177.584 0.262 0.000 1.176 482 A CA 3.253 55.405 52.037 0.192 0.000 0.631 482 A CB -0.722 18.399 19.000 0.201 0.000 0.814 482 A HN 0.264 8.518 8.150 0.172 0.000 0.446 483 Y N -0.674 119.714 120.300 0.147 0.000 2.263 483 Y HA -0.405 nan 4.550 nan 0.000 0.292 483 Y C 1.843 177.856 175.900 0.189 0.000 1.130 483 Y CA 2.620 60.828 58.100 0.180 0.000 1.179 483 Y CB -0.073 38.460 38.460 0.121 0.000 0.998 483 Y HN 0.243 8.729 8.280 0.369 0.015 0.532 484 Q N -1.136 118.680 119.800 0.027 0.000 2.084 484 Q HA -0.461 nan 4.340 nan 0.000 0.202 484 Q C 2.505 178.463 176.000 -0.071 0.000 0.978 484 Q CA 3.951 59.702 55.803 -0.087 0.000 0.844 484 Q CB -0.155 28.582 28.738 -0.002 0.000 0.898 484 Q HN -0.102 8.178 8.270 0.162 0.087 0.426 485 E N 0.232 120.443 120.200 0.018 0.000 2.077 485 E HA -0.358 nan 4.350 nan 0.000 0.193 485 E C 2.159 178.765 176.600 0.010 0.000 0.989 485 E CA 2.962 59.374 56.400 0.021 0.000 0.800 485 E CB -0.223 29.517 29.700 0.066 0.000 0.746 485 E HN -0.057 8.342 8.360 0.066 0.000 0.452 486 F N 1.231 121.157 119.950 -0.041 0.000 2.095 486 F HA -0.387 nan 4.527 nan 0.000 0.298 486 F C 1.371 177.113 175.800 -0.097 0.000 1.104 486 F CA 3.053 61.033 58.000 -0.033 0.000 1.232 486 F CB 0.138 39.160 39.000 0.037 0.000 0.987 486 F HN -0.132 8.132 8.300 0.232 0.175 0.475 487 L N -2.261 118.696 121.223 -0.444 0.000 1.994 487 L HA -0.552 nan 4.340 nan 0.000 0.208 487 L C 2.416 179.067 176.870 -0.365 0.000 1.071 487 L CA 3.120 57.656 54.840 -0.506 0.000 0.745 487 L CB -0.563 41.231 42.059 -0.441 0.000 0.892 487 L HN 0.338 8.307 8.230 -0.257 0.107 0.431 488 R N -0.443 119.912 120.500 -0.240 0.000 2.112 488 R HA -0.476 nan 4.340 nan 0.000 0.242 488 R C 2.260 178.460 176.300 -0.166 0.000 1.137 488 R CA 3.414 59.417 56.100 -0.161 0.000 0.944 488 R CB -0.185 30.055 30.300 -0.100 0.000 0.857 488 R HN 0.296 8.329 8.270 -0.215 0.108 0.435 489 A N -2.416 120.293 122.820 -0.184 0.000 2.070 489 A HA -0.123 nan 4.320 nan 0.000 0.220 489 A C 1.216 178.685 177.584 -0.193 0.000 1.159 489 A CA 2.329 54.273 52.037 -0.155 0.000 0.656 489 A CB -0.758 18.175 19.000 -0.112 0.000 0.800 489 A HN 0.114 8.148 8.150 -0.193 0.000 0.453 490 N N -2.661 115.857 118.700 -0.303 0.000 2.370 490 N HA -0.035 nan 4.740 nan 0.000 0.198 490 N C 0.258 175.666 175.510 -0.170 0.000 1.156 490 N CA -0.009 52.882 53.050 -0.265 0.000 0.839 490 N CB 0.459 38.699 38.487 -0.412 0.000 0.989 490 N HN -0.206 7.777 8.380 -0.390 0.164 0.468 491 G N -0.536 108.180 108.800 -0.141 0.000 2.179 491 G HA2 -0.458 nan 3.960 nan 0.000 0.260 491 G HA3 -0.458 nan 3.960 nan 0.000 0.260 491 G C -0.694 174.147 174.900 -0.097 0.000 0.977 491 G CA 0.573 45.614 45.100 -0.098 0.000 0.641 491 G HN -0.187 7.933 8.290 -0.150 0.080 0.533 492 I N 1.713 122.204 120.570 -0.132 0.000 2.353 492 I HA -0.142 nan 4.170 nan 0.000 0.293 492 I C -1.529 174.520 176.117 -0.114 0.000 0.992 492 I CA -0.418 60.812 61.300 -0.116 0.000 1.268 492 I CB 0.944 38.860 38.000 -0.142 0.000 1.387 492 I HN -0.755 7.290 8.210 -0.176 0.060 0.478 493 N N 7.005 125.656 118.700 -0.081 0.000 2.420 493 N HA 0.167 nan 4.740 nan 0.000 0.249 493 N C -2.269 173.201 175.510 -0.068 0.000 1.033 493 N CA -2.016 50.993 53.050 -0.069 0.000 0.944 493 N CB 1.200 39.660 38.487 -0.046 0.000 1.113 493 N HN 0.108 8.448 8.380 -0.066 0.000 0.502 494 P HA 0.000 nan 4.420 nan 0.000 0.216 494 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 494 P CB 0.000 31.627 31.700 -0.121 0.000 0.726