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 3gna_1_A DATA FIRST_RESID 389 DATA SEQUENCE GGRPRQHLLS LTRRAQKHRL RELKIQVKEF ADKEEGGDVK AVCLTLFLLA DATA SEQUENCE LRARNEHRQA DELEAIMQ 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 389 G HA2 0.000 nan 3.960 nan 0.000 0.244 389 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 389 G C 0.000 174.904 174.900 0.006 0.000 0.946 389 G CA 0.000 45.103 45.100 0.005 0.000 0.502 390 G N -0.407 108.397 108.800 0.007 0.000 2.592 390 G HA2 0.382 4.343 3.960 0.003 0.000 0.685 390 G HA3 0.382 4.343 3.960 0.003 0.000 0.685 390 G C -0.487 174.420 174.900 0.010 0.000 1.278 390 G CA 0.198 45.304 45.100 0.010 0.000 0.822 390 G HN 0.838 nan 8.290 nan 0.000 0.652 391 R N 1.637 122.145 120.500 0.012 0.000 2.489 391 R HA 0.446 4.787 4.340 0.003 0.000 0.287 391 R C -1.640 174.668 176.300 0.014 0.000 1.053 391 R CA -0.727 55.381 56.100 0.013 0.000 1.036 391 R CB 0.022 30.330 30.300 0.014 0.000 0.966 391 R HN 0.377 nan 8.270 nan 0.000 0.432 392 P HA 0.061 nan 4.420 nan 0.000 0.268 392 P C -0.857 176.454 177.300 0.019 0.000 1.205 392 P CA 0.003 63.112 63.100 0.015 0.000 0.771 392 P CB 0.542 32.251 31.700 0.015 0.000 0.858 393 R N 2.205 122.717 120.500 0.019 0.000 2.389 393 R HA 0.148 4.490 4.340 0.003 0.000 0.295 393 R C 0.565 176.883 176.300 0.029 0.000 1.075 393 R CA -0.198 55.914 56.100 0.019 0.000 1.005 393 R CB 0.388 30.695 30.300 0.011 0.000 0.987 393 R HN 0.559 nan 8.270 nan 0.000 0.452 394 Q N 1.050 120.868 119.800 0.030 0.000 2.396 394 Q HA 0.048 4.390 4.340 0.003 0.000 0.221 394 Q C -0.215 175.823 176.000 0.064 0.000 1.025 394 Q CA -0.482 55.350 55.803 0.048 0.000 0.946 394 Q CB 0.491 29.252 28.738 0.039 0.000 1.224 394 Q HN 0.464 nan 8.270 nan 0.000 0.539 395 H N 0.195 119.267 119.070 0.003 0.000 2.732 395 H HA -0.039 4.518 4.556 0.002 0.000 0.351 395 H C 0.628 175.956 175.328 0.000 0.000 1.090 395 H CA -0.096 55.953 56.048 0.001 0.000 1.431 395 H CB 0.618 30.381 29.762 0.001 0.000 1.447 395 H HN 0.571 nan 8.280 nan 0.000 0.582 396 L N 4.079 124.932 121.223 -0.616 0.000 2.043 396 L HA -0.193 4.148 4.340 0.003 0.000 0.212 396 L C 1.672 178.418 176.870 -0.207 0.000 1.075 396 L CA 1.776 56.394 54.840 -0.370 0.000 0.752 396 L CB -0.558 41.257 42.059 -0.407 0.000 0.891 396 L HN 0.812 nan 8.230 nan 0.000 0.432 397 L N -0.986 120.138 121.223 -0.165 0.000 2.465 397 L HA -0.059 4.282 4.340 0.003 0.000 0.224 397 L C 2.306 179.215 176.870 0.065 0.000 1.145 397 L CA 0.937 55.800 54.840 0.039 0.000 0.834 397 L CB -0.691 41.478 42.059 0.184 0.000 0.944 397 L HN 0.478 nan 8.230 nan 0.000 0.451 398 S N -0.923 114.823 115.700 0.078 0.000 2.503 398 S HA 0.151 4.622 4.470 0.003 0.000 0.217 398 S C 0.856 175.471 174.600 0.025 0.000 0.999 398 S CA -0.333 57.902 58.200 0.059 0.000 0.914 398 S CB -0.201 63.046 63.200 0.078 0.000 0.782 398 S HN 0.197 nan 8.310 nan 0.000 0.520 399 L N 2.901 124.127 121.223 0.007 0.000 2.472 399 L HA 0.279 4.621 4.340 0.003 0.000 0.260 399 L C 1.068 177.936 176.870 -0.003 0.000 1.209 399 L CA -0.493 54.347 54.840 -0.001 0.000 0.817 399 L CB 0.246 42.298 42.059 -0.011 0.000 1.106 399 L HN 0.267 nan 8.230 nan 0.000 0.479 400 T N -1.724 112.829 114.554 -0.002 0.000 2.856 400 T HA 0.126 4.477 4.350 0.003 0.000 0.306 400 T C 1.201 175.896 174.700 -0.007 0.000 1.062 400 T CA -0.557 61.540 62.100 -0.005 0.000 1.083 400 T CB 0.696 69.560 68.868 -0.007 0.000 0.984 400 T HN 0.517 nan 8.240 nan 0.000 0.542 401 R N 0.480 120.974 120.500 -0.010 0.000 2.105 401 R HA -0.142 4.199 4.340 0.003 0.000 0.239 401 R C 2.552 178.849 176.300 -0.005 0.000 1.135 401 R CA 1.517 57.610 56.100 -0.012 0.000 0.967 401 R CB -0.471 29.821 30.300 -0.013 0.000 0.861 401 R HN 0.628 nan 8.270 nan 0.000 0.442 402 R N 1.516 122.013 120.500 -0.004 0.000 2.080 402 R HA -0.104 4.237 4.340 0.003 0.000 0.236 402 R C 2.057 178.366 176.300 0.016 0.000 1.137 402 R CA 2.101 58.199 56.100 -0.002 0.000 0.943 402 R CB -0.767 29.523 30.300 -0.017 0.000 0.846 402 R HN 0.212 nan 8.270 nan 0.000 0.431 403 A N 0.152 122.981 122.820 0.014 0.000 1.929 403 A HA -0.119 4.203 4.320 0.003 0.000 0.216 403 A C 2.134 179.754 177.584 0.060 0.000 1.176 403 A CA 1.340 53.405 52.037 0.047 0.000 0.628 403 A CB -0.469 18.546 19.000 0.025 0.000 0.816 403 A HN 0.556 nan 8.150 nan 0.000 0.444 404 Q N -0.505 119.305 119.800 0.016 0.000 2.077 404 Q HA -0.236 4.106 4.340 0.003 0.000 0.206 404 Q C 2.156 178.156 176.000 -0.000 0.000 0.989 404 Q CA 1.973 57.769 55.803 -0.011 0.000 0.853 404 Q CB -0.196 28.524 28.738 -0.030 0.000 0.907 404 Q HN 0.674 nan 8.270 nan 0.000 0.418 405 K N -0.242 120.170 120.400 0.019 0.000 2.097 405 K HA -0.201 4.120 4.320 0.003 0.000 0.206 405 K C 2.076 178.711 176.600 0.058 0.000 1.049 405 K CA 1.144 57.446 56.287 0.024 0.000 0.933 405 K CB -0.130 32.385 32.500 0.026 0.000 0.717 405 K HN 0.344 nan 8.250 nan 0.000 0.442 406 H N -0.071 118.984 119.070 -0.025 0.000 2.389 406 H HA -0.056 4.502 4.556 0.002 0.000 0.299 406 H C 1.971 177.284 175.328 -0.024 0.000 1.081 406 H CA 1.396 57.431 56.048 -0.022 0.000 1.345 406 H CB 0.388 30.138 29.762 -0.019 0.000 1.393 406 H HN 0.107 nan 8.280 nan 0.000 0.520 407 R N -0.049 120.408 120.500 -0.072 0.000 2.093 407 R HA 0.022 4.364 4.340 0.003 0.000 0.224 407 R C 2.394 178.627 176.300 -0.112 0.000 1.101 407 R CA 0.646 56.666 56.100 -0.134 0.000 0.979 407 R CB 0.192 30.446 30.300 -0.076 0.000 0.877 407 R HN 0.293 nan 8.270 nan 0.000 0.441 408 L N 0.083 121.261 121.223 -0.075 0.000 2.554 408 L HA 0.071 4.413 4.340 0.003 0.000 0.226 408 L C 2.287 179.123 176.870 -0.056 0.000 1.137 408 L CA 0.131 54.933 54.840 -0.063 0.000 0.863 408 L CB -0.277 41.751 42.059 -0.052 0.000 0.985 408 L HN 0.159 nan 8.230 nan 0.000 0.451 409 R N 0.849 121.311 120.500 -0.064 0.000 2.190 409 R HA -0.261 4.081 4.340 0.003 0.000 0.255 409 R C 1.943 178.219 176.300 -0.039 0.000 1.143 409 R CA 2.088 58.161 56.100 -0.046 0.000 0.965 409 R CB -0.013 30.250 30.300 -0.061 0.000 0.889 409 R HN 0.352 nan 8.270 nan 0.000 0.448 410 E N 0.134 120.302 120.200 -0.053 0.000 2.112 410 E HA -0.141 4.211 4.350 0.003 0.000 0.190 410 E C 1.958 178.542 176.600 -0.027 0.000 0.979 410 E CA 0.649 57.027 56.400 -0.037 0.000 0.814 410 E CB -0.196 29.478 29.700 -0.044 0.000 0.762 410 E HN 0.285 nan 8.360 nan 0.000 0.460 411 L N 1.790 122.993 121.223 -0.033 0.000 2.141 411 L HA -0.089 4.253 4.340 0.003 0.000 0.209 411 L C 2.269 179.129 176.870 -0.017 0.000 1.094 411 L CA 1.625 56.448 54.840 -0.027 0.000 0.763 411 L CB -0.284 41.754 42.059 -0.036 0.000 0.908 411 L HN -0.066 nan 8.230 nan 0.000 0.437 412 K N -0.349 120.040 120.400 -0.017 0.000 2.103 412 K HA -0.190 4.131 4.320 0.003 0.000 0.207 412 K C 2.058 178.662 176.600 0.007 0.000 1.048 412 K CA 1.854 58.137 56.287 -0.006 0.000 0.930 412 K CB -0.194 32.300 32.500 -0.009 0.000 0.716 412 K HN 0.414 nan 8.250 nan 0.000 0.444 413 I N 0.769 121.342 120.570 0.004 0.000 2.202 413 I HA -0.280 3.891 4.170 0.003 0.000 0.242 413 I C 2.487 178.621 176.117 0.027 0.000 1.091 413 I CA 1.237 62.545 61.300 0.013 0.000 1.368 413 I CB -0.243 37.761 38.000 0.007 0.000 1.058 413 I HN 0.291 nan 8.210 nan 0.000 0.410 414 Q N 0.114 119.928 119.800 0.023 0.000 2.135 414 Q HA -0.176 4.165 4.340 0.003 0.000 0.204 414 Q C 2.404 178.448 176.000 0.073 0.000 0.981 414 Q CA 1.508 57.335 55.803 0.039 0.000 0.856 414 Q CB -0.075 28.671 28.738 0.014 0.000 0.902 414 Q HN 0.393 nan 8.270 nan 0.000 0.425 415 V N 0.859 120.804 119.914 0.053 0.000 2.358 415 V HA -0.254 3.867 4.120 0.003 0.000 0.246 415 V C 2.201 178.371 176.094 0.127 0.000 1.047 415 V CA 1.835 64.184 62.300 0.082 0.000 1.035 415 V CB -0.451 31.394 31.823 0.037 0.000 0.658 415 V HN 0.231 nan 8.190 nan 0.000 0.452 416 K N 0.832 121.278 120.400 0.077 0.000 2.009 416 K HA -0.231 4.090 4.320 0.003 0.000 0.210 416 K C 2.067 178.709 176.600 0.069 0.000 1.049 416 K CA 2.017 58.341 56.287 0.062 0.000 0.929 416 K CB -0.423 32.099 32.500 0.035 0.000 0.714 416 K HN 0.511 nan 8.250 nan 0.000 0.440 417 E N -1.110 119.133 120.200 0.073 0.000 2.118 417 E HA -0.195 4.157 4.350 0.003 0.000 0.195 417 E C 1.815 178.467 176.600 0.085 0.000 0.992 417 E CA 1.413 57.852 56.400 0.065 0.000 0.804 417 E CB -0.234 29.504 29.700 0.063 0.000 0.741 417 E HN 0.363 nan 8.360 nan 0.000 0.458 418 F N 0.876 120.825 119.950 -0.001 0.000 2.084 418 F HA -0.108 4.421 4.527 0.002 0.000 0.296 418 F C 2.152 177.953 175.800 0.001 0.000 1.111 418 F CA 1.419 59.419 58.000 0.000 0.000 1.224 418 F CB -0.459 38.542 39.000 0.001 0.000 0.991 418 F HN -0.029 nan 8.300 nan 0.000 0.471 419 A N 0.183 123.075 122.820 0.120 0.000 1.917 419 A HA -0.236 4.085 4.320 0.003 0.000 0.219 419 A C 1.974 179.501 177.584 -0.095 0.000 1.182 419 A CA 2.206 54.250 52.037 0.012 0.000 0.633 419 A CB -1.086 17.971 19.000 0.095 0.000 0.819 419 A HN 0.506 nan 8.150 nan 0.000 0.448 420 D N -0.394 119.968 120.400 -0.062 0.000 2.097 420 D HA -0.099 4.543 4.640 0.003 0.000 0.197 420 D C 1.965 178.199 176.300 -0.111 0.000 0.984 420 D CA 1.471 55.432 54.000 -0.065 0.000 0.826 420 D CB -0.287 40.494 40.800 -0.031 0.000 0.973 420 D HN 0.505 nan 8.370 nan 0.000 0.460 421 K N 0.101 120.410 120.400 -0.150 0.000 2.155 421 K HA -0.044 4.278 4.320 0.003 0.000 0.203 421 K C 1.633 178.087 176.600 -0.244 0.000 1.052 421 K CA 0.838 57.025 56.287 -0.167 0.000 0.948 421 K CB 0.304 32.719 32.500 -0.141 0.000 0.728 421 K HN 0.059 nan 8.250 nan 0.000 0.448 422 E N -0.410 119.536 120.200 -0.423 0.000 2.453 422 E HA 0.030 4.382 4.350 0.003 0.000 0.211 422 E C 0.442 176.854 176.600 -0.313 0.000 0.897 422 E CA 0.432 56.556 56.400 -0.460 0.000 1.063 422 E CB 0.947 30.109 29.700 -0.897 0.000 1.080 422 E HN 0.146 nan 8.360 nan 0.000 0.512 423 E N 0.211 120.252 120.200 -0.265 0.000 2.887 423 E HA 0.223 4.575 4.350 0.003 0.000 0.206 423 E C 0.406 176.966 176.600 -0.066 0.000 0.983 423 E CA -0.052 56.278 56.400 -0.116 0.000 1.141 423 E CB 0.843 30.516 29.700 -0.045 0.000 1.061 423 E HN 0.243 nan 8.360 nan 0.000 0.468 424 G N 1.300 110.053 108.800 -0.077 0.000 2.323 424 G HA2 -0.267 3.694 3.960 0.003 0.000 0.292 424 G HA3 -0.267 3.694 3.960 0.003 0.000 0.292 424 G C 0.970 175.851 174.900 -0.031 0.000 1.040 424 G CA 0.746 45.818 45.100 -0.047 0.000 0.942 424 G HN 0.703 nan 8.290 nan 0.000 0.506 425 G N -0.742 108.037 108.800 -0.034 0.000 2.203 425 G HA2 -0.273 3.688 3.960 0.003 0.000 0.263 425 G HA3 -0.273 3.688 3.960 0.003 0.000 0.263 425 G C 0.280 175.184 174.900 0.006 0.000 1.012 425 G CA 0.890 45.983 45.100 -0.012 0.000 0.749 425 G HN 1.172 nan 8.290 nan 0.000 0.512 426 D N 0.395 120.802 120.400 0.011 0.000 2.517 426 D HA 0.428 5.070 4.640 0.003 0.000 0.220 426 D C 1.701 178.029 176.300 0.045 0.000 1.158 426 D CA -0.100 53.915 54.000 0.024 0.000 0.992 426 D CB 0.528 41.342 40.800 0.022 0.000 1.058 426 D HN 0.058 nan 8.370 nan 0.000 0.516 427 V N 3.581 123.521 119.914 0.042 0.000 2.295 427 V HA -0.223 3.899 4.120 0.003 0.000 0.246 427 V C 2.541 178.663 176.094 0.047 0.000 1.049 427 V CA 1.615 63.947 62.300 0.053 0.000 1.024 427 V CB -0.402 31.444 31.823 0.038 0.000 0.648 427 V HN 0.474 nan 8.190 nan 0.000 0.447 428 K N 0.580 121.000 120.400 0.034 0.000 2.020 428 K HA -0.239 4.083 4.320 0.003 0.000 0.212 428 K C 2.186 178.812 176.600 0.043 0.000 1.050 428 K CA 1.949 58.255 56.287 0.032 0.000 0.929 428 K CB -0.451 32.063 32.500 0.024 0.000 0.714 428 K HN 0.402 nan 8.250 nan 0.000 0.443 429 A N 0.554 123.401 122.820 0.045 0.000 1.902 429 A HA -0.102 4.219 4.320 0.003 0.000 0.217 429 A C 2.270 179.893 177.584 0.065 0.000 1.181 429 A CA 1.697 53.764 52.037 0.050 0.000 0.623 429 A CB -0.637 18.389 19.000 0.044 0.000 0.818 429 A HN 0.206 nan 8.150 nan 0.000 0.443 430 V N 0.252 120.215 119.914 0.080 0.000 2.237 430 V HA -0.358 3.763 4.120 0.003 0.000 0.245 430 V C 2.943 179.081 176.094 0.074 0.000 1.046 430 V CA 2.138 64.500 62.300 0.103 0.000 1.007 430 V CB -1.268 30.651 31.823 0.159 0.000 0.638 430 V HN 0.898 nan 8.190 nan 0.000 0.445 431 C N -0.315 119.023 119.300 0.063 0.000 2.435 431 C HA -0.030 4.432 4.460 0.003 0.000 0.279 431 C C 2.494 177.540 174.990 0.093 0.000 1.321 431 C CA 0.449 59.500 59.018 0.055 0.000 1.752 431 C CB -1.335 26.419 27.740 0.023 0.000 1.959 431 C HN 0.535 nan 8.230 nan 0.000 0.500 432 L N 2.520 123.797 121.223 0.090 0.000 2.017 432 L HA -0.051 4.290 4.340 0.003 0.000 0.208 432 L C 2.567 179.511 176.870 0.123 0.000 1.073 432 L CA 2.660 57.574 54.840 0.123 0.000 0.745 432 L CB -1.384 40.726 42.059 0.085 0.000 0.894 432 L HN 0.363 nan 8.230 nan 0.000 0.432 433 T N -0.060 114.540 114.554 0.078 0.000 2.777 433 T HA -0.103 4.248 4.350 0.003 0.000 0.266 433 T C 2.012 176.736 174.700 0.039 0.000 1.040 433 T CA 1.560 63.688 62.100 0.047 0.000 1.141 433 T CB -0.326 68.568 68.868 0.042 0.000 0.868 433 T HN 0.281 nan 8.240 nan 0.000 0.444 434 L N -0.033 121.224 121.223 0.057 0.000 2.012 434 L HA -0.092 4.250 4.340 0.003 0.000 0.210 434 L C 2.240 179.166 176.870 0.093 0.000 1.073 434 L CA 1.686 56.554 54.840 0.047 0.000 0.748 434 L CB -0.525 41.557 42.059 0.038 0.000 0.891 434 L HN 0.260 nan 8.230 nan 0.000 0.431 435 F N 0.189 120.123 119.950 -0.026 0.000 2.102 435 F HA -0.248 4.280 4.527 0.001 0.000 0.298 435 F C 2.339 178.120 175.800 -0.032 0.000 1.105 435 F CA 1.277 59.262 58.000 -0.026 0.000 1.239 435 F CB 0.042 39.031 39.000 -0.018 0.000 0.991 435 F HN -0.105 nan 8.300 nan 0.000 0.474 436 L N 0.199 121.326 121.223 -0.161 0.000 1.989 436 L HA -0.286 4.056 4.340 0.003 0.000 0.211 436 L C 2.423 179.157 176.870 -0.227 0.000 1.071 436 L CA 1.462 56.150 54.840 -0.254 0.000 0.749 436 L CB -0.797 41.196 42.059 -0.111 0.000 0.890 436 L HN 0.254 nan 8.230 nan 0.000 0.431 437 L N -0.773 120.373 121.223 -0.128 0.000 2.141 437 L HA -0.170 4.171 4.340 0.003 0.000 0.209 437 L C 2.780 179.579 176.870 -0.119 0.000 1.094 437 L CA 0.900 55.675 54.840 -0.109 0.000 0.763 437 L CB -0.628 41.396 42.059 -0.057 0.000 0.908 437 L HN 0.248 nan 8.230 nan 0.000 0.437 438 A N 0.044 122.797 122.820 -0.112 0.000 1.930 438 A HA -0.127 4.195 4.320 0.003 0.000 0.217 438 A C 2.239 179.733 177.584 -0.151 0.000 1.175 438 A CA 1.202 53.188 52.037 -0.085 0.000 0.627 438 A CB -0.504 18.498 19.000 0.003 0.000 0.815 438 A HN 0.329 nan 8.150 nan 0.000 0.443 439 L N -1.067 119.981 121.223 -0.291 0.000 2.005 439 L HA -0.165 4.177 4.340 0.003 0.000 0.207 439 L C 2.843 179.553 176.870 -0.266 0.000 1.072 439 L CA 1.513 56.162 54.840 -0.319 0.000 0.744 439 L CB -0.447 41.318 42.059 -0.490 0.000 0.895 439 L HN 0.323 nan 8.230 nan 0.000 0.433 440 R N -0.204 120.107 120.500 -0.315 0.000 2.148 440 R HA -0.068 4.274 4.340 0.003 0.000 0.227 440 R C 2.320 178.491 176.300 -0.216 0.000 1.103 440 R CA 0.986 56.837 56.100 -0.415 0.000 0.983 440 R CB -0.385 29.657 30.300 -0.430 0.000 0.874 440 R HN 0.340 nan 8.270 nan 0.000 0.451 441 A N 1.135 123.874 122.820 -0.134 0.000 2.019 441 A HA -0.126 4.196 4.320 0.003 0.000 0.219 441 A C 1.794 179.353 177.584 -0.041 0.000 1.164 441 A CA 1.069 53.067 52.037 -0.065 0.000 0.644 441 A CB -0.146 18.823 19.000 -0.052 0.000 0.805 441 A HN 0.191 nan 8.150 nan 0.000 0.449 442 R N -1.204 119.261 120.500 -0.060 0.000 2.359 442 R HA 0.159 4.500 4.340 0.003 0.000 0.231 442 R C -0.242 176.054 176.300 -0.007 0.000 0.913 442 R CA 0.295 56.377 56.100 -0.030 0.000 1.075 442 R CB -0.222 30.057 30.300 -0.036 0.000 1.087 442 R HN 0.664 nan 8.270 nan 0.000 0.515 443 N N 0.980 119.684 118.700 0.006 0.000 2.747 443 N HA -0.183 4.558 4.740 0.003 0.000 0.249 443 N C -1.047 174.548 175.510 0.143 0.000 1.107 443 N CA 0.636 53.775 53.050 0.148 0.000 0.707 443 N CB -0.593 37.975 38.487 0.135 0.000 1.054 443 N HN 0.339 nan 8.380 nan 0.000 0.555 444 E N -0.539 119.648 120.200 -0.021 0.000 2.280 444 E HA 0.094 4.445 4.350 0.003 0.000 0.279 444 E C 0.322 176.879 176.600 -0.072 0.000 1.325 444 E CA -0.260 56.123 56.400 -0.029 0.000 1.486 444 E CB 0.188 29.845 29.700 -0.072 0.000 1.466 444 E HN 0.442 nan 8.360 nan 0.000 0.473 445 H N 0.491 119.532 119.070 -0.050 0.000 2.357 445 H HA -0.033 4.524 4.556 0.002 0.000 0.301 445 H C 1.838 177.142 175.328 -0.040 0.000 1.082 445 H CA 1.293 57.312 56.048 -0.047 0.000 1.342 445 H CB 0.244 29.986 29.762 -0.034 0.000 1.389 445 H HN 0.148 nan 8.280 nan 0.000 0.511 446 R N 0.460 121.015 120.500 0.091 0.000 2.083 446 R HA -0.175 4.166 4.340 0.003 0.000 0.237 446 R C 2.234 178.542 176.300 0.013 0.000 1.137 446 R CA 1.794 57.919 56.100 0.042 0.000 0.951 446 R CB -0.174 30.146 30.300 0.033 0.000 0.851 446 R HN 0.520 nan 8.270 nan 0.000 0.434 447 Q N -0.185 119.611 119.800 -0.006 0.000 2.079 447 Q HA -0.088 4.254 4.340 0.003 0.000 0.200 447 Q C 2.195 178.162 176.000 -0.054 0.000 0.974 447 Q CA 1.455 57.246 55.803 -0.020 0.000 0.840 447 Q CB -0.127 28.593 28.738 -0.030 0.000 0.898 447 Q HN 0.356 nan 8.270 nan 0.000 0.430 448 A N 1.441 124.197 122.820 -0.107 0.000 1.933 448 A HA -0.223 4.099 4.320 0.003 0.000 0.218 448 A C 1.466 179.011 177.584 -0.066 0.000 1.175 448 A CA 1.834 53.785 52.037 -0.144 0.000 0.628 448 A CB -0.400 18.471 19.000 -0.215 0.000 0.814 448 A HN 0.234 nan 8.150 nan 0.000 0.444 449 D N -0.206 120.179 120.400 -0.026 0.000 2.117 449 D HA -0.102 4.539 4.640 0.003 0.000 0.198 449 D C 1.933 178.237 176.300 0.005 0.000 0.982 449 D CA 1.403 55.403 54.000 0.001 0.000 0.828 449 D CB -0.331 40.482 40.800 0.020 0.000 0.967 449 D HN 0.643 nan 8.370 nan 0.000 0.464 450 E N -0.211 119.994 120.200 0.008 0.000 2.106 450 E HA -0.122 4.230 4.350 0.003 0.000 0.192 450 E C 1.961 178.577 176.600 0.026 0.000 0.984 450 E CA 0.265 56.676 56.400 0.018 0.000 0.806 450 E CB -0.042 29.671 29.700 0.022 0.000 0.750 450 E HN 0.127 nan 8.360 nan 0.000 0.458 451 L N 1.460 122.700 121.223 0.028 0.000 2.141 451 L HA -0.138 4.204 4.340 0.003 0.000 0.209 451 L C 2.004 178.897 176.870 0.037 0.000 1.094 451 L CA 1.813 56.684 54.840 0.052 0.000 0.763 451 L CB -0.185 41.920 42.059 0.077 0.000 0.908 451 L HN -0.000 nan 8.230 nan 0.000 0.437 452 E N -0.993 119.217 120.200 0.016 0.000 2.274 452 E HA -0.093 4.259 4.350 0.003 0.000 0.194 452 E C 2.074 178.684 176.600 0.017 0.000 0.996 452 E CA 0.776 57.184 56.400 0.014 0.000 0.840 452 E CB -0.013 29.687 29.700 0.002 0.000 0.772 452 E HN 0.638 nan 8.360 nan 0.000 0.491 453 A N 0.519 123.350 122.820 0.018 0.000 1.898 453 A HA -0.070 4.252 4.320 0.003 0.000 0.214 453 A C 2.045 179.641 177.584 0.020 0.000 1.183 453 A CA 0.661 52.709 52.037 0.017 0.000 0.622 453 A CB -0.338 18.672 19.000 0.016 0.000 0.824 453 A HN 0.245 nan 8.150 nan 0.000 0.444 454 I N -0.164 120.421 120.570 0.025 0.000 2.226 454 I HA -0.143 4.028 4.170 0.003 0.000 0.245 454 I C 0.386 176.519 176.117 0.026 0.000 1.100 454 I CA 0.657 61.973 61.300 0.027 0.000 1.374 454 I CB -0.184 37.837 38.000 0.035 0.000 1.057 454 I HN 0.237 nan 8.210 nan 0.000 0.413 455 M N 2.167 121.785 119.600 0.030 0.000 2.084 455 M HA 0.294 4.775 4.480 0.003 0.000 0.351 455 M C -0.594 175.719 176.300 0.022 0.000 1.240 455 M CA 0.123 55.440 55.300 0.028 0.000 1.083 455 M CB 0.628 33.250 32.600 0.036 0.000 1.593 455 M HN 0.148 nan 8.290 nan 0.000 0.463 456 Q N 0.000 119.811 119.800 0.018 0.000 0.000 456 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 456 Q CA 0.000 55.812 55.803 0.015 0.000 0.000 456 Q CB 0.000 28.746 28.738 0.014 0.000 0.000 456 Q HN 0.000 nan 8.270 nan 0.000 0.000