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 2deg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 K N -0.434 119.943 120.400 -0.040 0.000 2.319 3 K HA 0.514 4.834 4.320 -0.000 0.000 0.265 3 K C -0.642 175.871 176.600 -0.145 0.000 1.000 3 K CA -0.087 56.113 56.287 -0.145 0.000 0.943 3 K CB 1.526 33.887 32.500 -0.231 0.000 0.950 3 K HN 0.210 nan 8.250 nan 0.000 0.485 4 V N 2.741 122.503 119.914 -0.254 0.000 2.680 4 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 4 V C -1.099 174.821 176.094 -0.290 0.000 1.052 4 V CA -0.874 61.346 62.300 -0.133 0.000 0.908 4 V CB 1.060 32.846 31.823 -0.062 0.000 1.001 4 V HN 0.592 nan 8.190 nan 0.000 0.431 5 Y N 2.111 122.416 120.300 0.008 0.000 2.587 5 Y HA 0.690 5.240 4.550 -0.000 0.000 0.337 5 Y C 0.088 175.889 175.900 -0.166 0.000 1.065 5 Y CA -0.861 57.225 58.100 -0.023 0.000 1.126 5 Y CB 2.026 40.598 38.460 0.186 0.000 1.279 5 Y HN 0.518 nan 8.280 nan 0.000 0.489 6 K N 1.261 121.455 120.400 -0.345 0.000 2.318 6 K HA 0.569 4.888 4.320 -0.000 0.000 0.249 6 K C -1.732 174.475 176.600 -0.655 0.000 0.942 6 K CA -0.863 55.118 56.287 -0.509 0.000 0.808 6 K CB 1.352 33.442 32.500 -0.682 0.000 1.189 6 K HN 0.612 nan 8.250 nan 0.000 0.428 7 K N 2.425 122.650 120.400 -0.292 0.000 2.323 7 K HA 0.342 4.662 4.320 -0.000 0.000 0.259 7 K C -0.959 175.634 176.600 -0.012 0.000 0.947 7 K CA -1.003 55.171 56.287 -0.188 0.000 0.819 7 K CB 1.970 34.410 32.500 -0.100 0.000 1.109 7 K HN 0.446 nan 8.250 nan 0.000 0.429 8 V N -0.818 119.163 119.914 0.112 0.000 2.667 8 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 8 V C -0.378 175.745 176.094 0.049 0.000 1.048 8 V CA -0.849 61.521 62.300 0.117 0.000 0.928 8 V CB 1.711 33.642 31.823 0.179 0.000 1.004 8 V HN 0.815 nan 8.190 nan 0.000 0.444 9 E N 2.769 122.990 120.200 0.035 0.000 2.156 9 E HA 0.673 5.023 4.350 -0.000 0.000 0.279 9 E C -1.343 175.264 176.600 0.012 0.000 0.965 9 E CA -0.584 55.828 56.400 0.021 0.000 0.789 9 E CB 1.464 31.177 29.700 0.022 0.000 1.098 9 E HN 0.776 nan 8.360 nan 0.000 0.397 10 L N 2.892 124.116 121.223 0.002 0.000 2.283 10 L HA 0.633 4.973 4.340 -0.000 0.000 0.259 10 L C -0.945 175.918 176.870 -0.011 0.000 1.027 10 L CA -1.335 53.498 54.840 -0.011 0.000 0.828 10 L CB 2.215 44.257 42.059 -0.029 0.000 1.380 10 L HN 0.309 nan 8.230 nan 0.000 0.425 11 V N 0.399 120.305 119.914 -0.014 0.000 2.409 11 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 11 V C 0.275 176.357 176.094 -0.020 0.000 1.017 11 V CA -0.579 61.715 62.300 -0.011 0.000 0.841 11 V CB 1.419 33.241 31.823 -0.002 0.000 1.003 11 V HN 0.849 nan 8.190 nan 0.000 0.426 12 G N 2.708 111.491 108.800 -0.029 0.000 2.377 12 G HA2 0.640 4.600 3.960 -0.000 0.000 0.299 12 G HA3 0.640 4.600 3.960 -0.000 0.000 0.299 12 G C -0.041 174.854 174.900 -0.009 0.000 1.150 12 G CA -0.065 45.014 45.100 -0.035 0.000 0.847 12 G HN 0.793 nan 8.290 nan 0.000 0.501 13 T N -1.819 112.734 114.554 -0.002 0.000 2.907 13 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 13 T C -0.478 174.240 174.700 0.030 0.000 1.043 13 T CA -0.819 61.296 62.100 0.024 0.000 1.003 13 T CB 2.136 71.014 68.868 0.017 0.000 1.084 13 T HN 1.020 nan 8.240 nan 0.000 0.483 14 S N 0.049 115.792 115.700 0.072 0.000 2.558 14 S HA 0.317 4.787 4.470 -0.000 0.000 0.277 14 S C 0.004 174.694 174.600 0.150 0.000 1.143 14 S CA -0.647 57.598 58.200 0.074 0.000 0.865 14 S CB 1.712 64.934 63.200 0.038 0.000 1.102 14 S HN 0.828 nan 8.310 nan 0.000 0.454 15 E N 1.214 121.481 120.200 0.112 0.000 2.385 15 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 15 E C 1.143 177.853 176.600 0.184 0.000 1.013 15 E CA 0.352 56.840 56.400 0.147 0.000 0.866 15 E CB 0.159 29.902 29.700 0.071 0.000 0.832 15 E HN 0.646 nan 8.360 nan 0.000 0.500 16 E N 0.723 120.979 120.200 0.094 0.000 2.028 16 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 16 E C 0.725 177.284 176.600 -0.067 0.000 0.984 16 E CA 1.314 57.729 56.400 0.024 0.000 0.800 16 E CB 0.222 29.915 29.700 -0.013 0.000 0.758 16 E HN 0.194 nan 8.360 nan 0.000 0.448 17 G N -2.245 106.424 108.800 -0.217 0.000 2.327 17 G HA2 0.046 4.005 3.960 -0.000 0.000 0.291 17 G HA3 0.046 4.005 3.960 -0.000 0.000 0.291 17 G C 0.067 174.635 174.900 -0.554 0.000 1.290 17 G CA -0.264 44.431 45.100 -0.676 0.000 0.857 17 G HN 0.084 nan 8.290 nan 0.000 0.520 18 L N -0.122 120.773 121.223 -0.547 0.000 1.994 18 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 18 L C 2.856 179.634 176.870 -0.154 0.000 1.071 18 L CA 1.971 56.652 54.840 -0.265 0.000 0.745 18 L CB -0.442 41.513 42.059 -0.174 0.000 0.892 18 L HN 0.652 nan 8.230 nan 0.000 0.431 19 E N 0.462 120.582 120.200 -0.134 0.000 2.085 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 19 E C 2.235 178.772 176.600 -0.105 0.000 0.994 19 E CA 1.399 57.742 56.400 -0.096 0.000 0.801 19 E CB -0.376 29.287 29.700 -0.063 0.000 0.743 19 E HN 0.464 nan 8.360 nan 0.000 0.453 20 A N 0.830 123.587 122.820 -0.104 0.000 1.972 20 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 20 A C 2.328 179.867 177.584 -0.076 0.000 1.169 20 A CA 1.725 53.714 52.037 -0.081 0.000 0.635 20 A CB -0.686 18.275 19.000 -0.064 0.000 0.810 20 A HN 0.289 nan 8.150 nan 0.000 0.446 21 A N -0.098 122.677 122.820 -0.075 0.000 1.929 21 A HA 0.014 4.333 4.320 -0.000 0.000 0.216 21 A C 2.081 179.607 177.584 -0.096 0.000 1.176 21 A CA 1.272 53.279 52.037 -0.051 0.000 0.628 21 A CB -0.527 18.471 19.000 -0.003 0.000 0.816 21 A HN 0.478 nan 8.150 nan 0.000 0.444 22 I N -0.292 120.192 120.570 -0.144 0.000 2.127 22 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 22 I C 2.713 178.677 176.117 -0.255 0.000 1.075 22 I CA 1.370 62.514 61.300 -0.260 0.000 1.334 22 I CB -0.408 37.372 38.000 -0.366 0.000 1.040 22 I HN 0.364 nan 8.210 nan 0.000 0.405 23 Q N 0.607 120.296 119.800 -0.184 0.000 2.135 23 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 23 Q C 2.455 178.391 176.000 -0.108 0.000 0.981 23 Q CA 1.844 57.565 55.803 -0.136 0.000 0.856 23 Q CB -0.460 28.224 28.738 -0.090 0.000 0.902 23 Q HN 0.608 nan 8.270 nan 0.000 0.425 24 A N 1.320 124.085 122.820 -0.091 0.000 1.883 24 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 24 A C 2.381 179.920 177.584 -0.076 0.000 1.186 24 A CA 2.046 54.042 52.037 -0.069 0.000 0.624 24 A CB -0.742 18.228 19.000 -0.049 0.000 0.822 24 A HN 0.391 nan 8.150 nan 0.000 0.444 25 A N -0.433 122.330 122.820 -0.095 0.000 1.902 25 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 25 A C 2.163 179.685 177.584 -0.103 0.000 1.181 25 A CA 1.468 53.449 52.037 -0.093 0.000 0.623 25 A CB -0.554 18.383 19.000 -0.104 0.000 0.818 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 L N -1.016 120.130 121.223 -0.128 0.000 2.093 26 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 26 L C 3.066 179.886 176.870 -0.083 0.000 1.085 26 L CA 0.987 55.760 54.840 -0.112 0.000 0.755 26 L CB -0.610 41.370 42.059 -0.132 0.000 0.904 26 L HN 0.464 nan 8.230 nan 0.000 0.435 27 A N 0.260 123.034 122.820 -0.076 0.000 1.930 27 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 27 A C 2.355 179.901 177.584 -0.062 0.000 1.175 27 A CA 1.641 53.642 52.037 -0.060 0.000 0.627 27 A CB -0.386 18.583 19.000 -0.052 0.000 0.815 27 A HN 0.272 nan 8.150 nan 0.000 0.443 28 R N 0.288 120.748 120.500 -0.066 0.000 2.073 28 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 28 R C 2.101 178.351 176.300 -0.083 0.000 1.120 28 R CA 1.782 57.842 56.100 -0.066 0.000 0.967 28 R CB -1.060 29.205 30.300 -0.058 0.000 0.862 28 R HN 0.342 nan 8.270 nan 0.000 0.436 29 A N 0.873 123.636 122.820 -0.095 0.000 1.908 29 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 29 A C 2.259 179.755 177.584 -0.147 0.000 1.181 29 A CA 1.671 53.631 52.037 -0.129 0.000 0.627 29 A CB -0.644 18.280 19.000 -0.127 0.000 0.818 29 A HN 0.383 nan 8.150 nan 0.000 0.445 30 R N -0.171 120.262 120.500 -0.112 0.000 2.237 30 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 30 R C 1.747 177.984 176.300 -0.106 0.000 1.080 30 R CA 1.274 57.311 56.100 -0.106 0.000 0.995 30 R CB -0.163 30.095 30.300 -0.069 0.000 0.875 30 R HN 0.554 nan 8.270 nan 0.000 0.462 31 K N -0.901 119.442 120.400 -0.096 0.000 2.148 31 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 31 K C 1.596 178.137 176.600 -0.098 0.000 1.050 31 K CA 1.811 58.048 56.287 -0.083 0.000 0.942 31 K CB 0.215 32.674 32.500 -0.068 0.000 0.724 31 K HN 0.312 nan 8.250 nan 0.000 0.446 32 T N -2.783 111.694 114.554 -0.128 0.000 2.975 32 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 32 T C 0.417 174.996 174.700 -0.201 0.000 0.984 32 T CA -0.410 61.607 62.100 -0.137 0.000 0.911 32 T CB 0.232 69.032 68.868 -0.113 0.000 1.127 32 T HN -0.126 nan 8.240 nan 0.000 0.514 33 L N 1.752 122.806 121.223 -0.281 0.000 2.362 33 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 33 L C -0.135 176.512 176.870 -0.372 0.000 0.998 33 L CA -1.183 53.383 54.840 -0.457 0.000 0.820 33 L CB 2.293 43.869 42.059 -0.805 0.000 1.270 33 L HN -0.041 nan 8.230 nan 0.000 0.415 34 R N 1.464 121.751 120.500 -0.356 0.000 2.573 34 R HA 0.440 4.780 4.340 -0.000 0.000 0.272 34 R C -0.423 175.709 176.300 -0.279 0.000 1.009 34 R CA -0.856 54.984 56.100 -0.433 0.000 1.059 34 R CB 0.588 30.457 30.300 -0.718 0.000 1.112 34 R HN 0.614 nan 8.270 nan 0.000 0.517 35 H N -0.412 118.702 119.070 0.073 0.000 2.826 35 H HA -0.152 4.403 4.556 -0.000 0.000 0.306 35 H C -0.533 174.929 175.328 0.224 0.000 1.235 35 H CA 0.179 56.316 56.048 0.148 0.000 1.150 35 H CB -2.004 27.859 29.762 0.169 0.000 1.409 35 H HN 0.447 nan 8.280 nan 0.000 0.420 36 L N 0.877 122.222 121.223 0.203 0.000 2.499 36 L HA -0.020 4.320 4.340 -0.000 0.000 0.273 36 L C 1.203 178.229 176.870 0.261 0.000 1.195 36 L CA 0.722 55.688 54.840 0.210 0.000 0.882 36 L CB 0.423 42.532 42.059 0.084 0.000 1.133 36 L HN 0.146 nan 8.230 nan 0.000 0.483 37 D N 1.280 121.869 120.400 0.314 0.000 2.602 37 D HA 0.116 4.756 4.640 -0.000 0.000 0.284 37 D C -0.318 176.246 176.300 0.440 0.000 1.065 37 D CA 0.440 54.677 54.000 0.396 0.000 0.923 37 D CB 0.640 41.780 40.800 0.567 0.000 1.373 37 D HN 0.572 nan 8.370 nan 0.000 0.492 38 W N 0.855 122.224 121.300 0.115 0.000 3.005 38 W HA 0.572 5.232 4.660 -0.000 0.000 0.343 38 W C -1.892 174.715 176.519 0.147 0.000 1.243 38 W CA -1.372 55.998 57.345 0.041 0.000 1.186 38 W CB 0.378 29.782 29.460 -0.093 0.000 1.453 38 W HN -0.176 nan 8.180 nan 0.000 0.575 39 F N -0.226 119.734 119.950 0.016 0.000 2.629 39 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 39 F C -1.113 174.745 175.800 0.096 0.000 1.081 39 F CA -1.617 56.314 58.000 -0.116 0.000 0.954 39 F CB 2.077 41.045 39.000 -0.053 0.000 1.337 39 F HN 0.467 nan 8.300 nan 0.000 0.474 40 E N 1.579 121.917 120.200 0.228 0.000 2.260 40 E HA 0.459 4.809 4.350 -0.000 0.000 0.266 40 E C -1.527 175.213 176.600 0.233 0.000 0.887 40 E CA -1.105 55.406 56.400 0.186 0.000 0.777 40 E CB 2.954 32.761 29.700 0.179 0.000 1.205 40 E HN 0.516 nan 8.360 nan 0.000 0.414 41 V N 3.785 123.840 119.914 0.236 0.000 2.555 41 V HA 0.047 4.167 4.120 -0.000 0.000 0.286 41 V C 0.987 177.148 176.094 0.112 0.000 1.044 41 V CA 0.321 62.729 62.300 0.180 0.000 1.026 41 V CB 0.997 32.923 31.823 0.172 0.000 0.981 41 V HN 0.699 nan 8.190 nan 0.000 0.480 42 K N 2.545 122.998 120.400 0.087 0.000 2.262 42 K HA 0.296 4.616 4.320 -0.000 0.000 0.200 42 K C 0.109 176.741 176.600 0.054 0.000 1.058 42 K CA 0.382 56.708 56.287 0.064 0.000 0.974 42 K CB 0.641 33.174 32.500 0.055 0.000 0.910 42 K HN 0.711 nan 8.250 nan 0.000 0.484 43 E N 0.503 120.734 120.200 0.052 0.000 2.366 43 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 43 E C -1.290 175.341 176.600 0.051 0.000 0.923 43 E CA -0.471 55.957 56.400 0.046 0.000 0.761 43 E CB 2.859 32.581 29.700 0.036 0.000 1.231 43 E HN -0.035 nan 8.360 nan 0.000 0.443 44 I N 2.895 123.498 120.570 0.054 0.000 2.447 44 I HA 0.454 4.623 4.170 -0.000 0.000 0.287 44 I C -0.174 175.979 176.117 0.061 0.000 1.023 44 I CA -0.468 60.873 61.300 0.069 0.000 1.083 44 I CB 1.146 39.196 38.000 0.082 0.000 1.245 44 I HN 0.492 nan 8.210 nan 0.000 0.434 45 R N 4.448 124.982 120.500 0.057 0.000 2.962 45 R HA 0.995 5.335 4.340 -0.000 0.000 0.256 45 R C -0.564 175.741 176.300 0.008 0.000 1.199 45 R CA -1.188 54.929 56.100 0.028 0.000 1.012 45 R CB 1.788 32.097 30.300 0.015 0.000 1.289 45 R HN 0.624 nan 8.270 nan 0.000 0.462 46 G N -0.435 108.344 108.800 -0.035 0.000 2.322 46 G HA2 0.373 4.333 3.960 -0.000 0.000 0.295 46 G HA3 0.373 4.333 3.960 -0.000 0.000 0.295 46 G C -1.350 173.495 174.900 -0.090 0.000 1.369 46 G CA -0.357 44.693 45.100 -0.084 0.000 0.821 46 G HN 0.800 nan 8.290 nan 0.000 0.536 47 T N -1.636 112.853 114.554 -0.108 0.000 2.945 47 T HA 0.780 5.130 4.350 -0.000 0.000 0.286 47 T C -0.190 174.447 174.700 -0.105 0.000 1.025 47 T CA -0.637 61.413 62.100 -0.084 0.000 1.039 47 T CB 1.758 70.588 68.868 -0.063 0.000 1.068 47 T HN 0.559 nan 8.240 nan 0.000 0.497 48 I N 0.808 121.332 120.570 -0.076 0.000 2.433 48 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 48 I C 0.415 176.500 176.117 -0.053 0.000 1.001 48 I CA -0.499 60.758 61.300 -0.073 0.000 1.119 48 I CB 1.921 39.887 38.000 -0.058 0.000 1.289 48 I HN 1.143 nan 8.210 nan 0.000 0.438 49 G N 4.029 112.797 108.800 -0.052 0.000 2.238 49 G HA2 0.123 4.083 3.960 -0.000 0.000 0.276 49 G HA3 0.123 4.083 3.960 -0.000 0.000 0.276 49 G C -0.811 174.070 174.900 -0.032 0.000 1.744 49 G CA -0.525 44.554 45.100 -0.036 0.000 0.912 49 G HN 0.678 nan 8.290 nan 0.000 0.744 50 E N 1.016 121.202 120.200 -0.023 0.000 2.759 50 E HA 0.355 4.704 4.350 -0.000 0.000 0.220 50 E C 1.464 178.055 176.600 -0.015 0.000 0.974 50 E CA 0.392 56.781 56.400 -0.020 0.000 1.148 50 E CB 0.544 30.235 29.700 -0.015 0.000 1.059 50 E HN 0.702 nan 8.360 nan 0.000 0.493 51 A N 0.510 123.321 122.820 -0.014 0.000 2.291 51 A HA 0.480 4.800 4.320 -0.000 0.000 0.220 51 A C 1.141 178.717 177.584 -0.012 0.000 1.262 51 A CA 0.842 52.875 52.037 -0.008 0.000 0.867 51 A CB -0.294 18.705 19.000 -0.001 0.000 0.888 51 A HN 0.451 nan 8.150 nan 0.000 0.487 52 G N -1.297 107.489 108.800 -0.025 0.000 2.964 52 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.229 52 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.229 52 G C -0.040 174.815 174.900 -0.074 0.000 1.395 52 G CA -0.323 44.754 45.100 -0.038 0.000 1.060 52 G HN 0.758 nan 8.290 nan 0.000 0.568 53 V N 3.049 122.894 119.914 -0.115 0.000 2.585 53 V HA 0.298 4.418 4.120 -0.000 0.000 0.296 53 V C 1.686 177.678 176.094 -0.170 0.000 1.035 53 V CA 1.508 63.667 62.300 -0.235 0.000 1.084 53 V CB 1.286 32.799 31.823 -0.516 0.000 0.953 53 V HN 0.857 nan 8.190 nan 0.000 0.483 54 K N 3.709 124.014 120.400 -0.158 0.000 2.065 54 K HA 0.153 4.473 4.320 -0.000 0.000 0.211 54 K C 0.418 176.960 176.600 -0.096 0.000 1.025 54 K CA 0.567 56.798 56.287 -0.094 0.000 0.948 54 K CB 0.283 32.740 32.500 -0.071 0.000 0.798 54 K HN 0.783 nan 8.250 nan 0.000 0.450 55 E N -0.341 119.788 120.200 -0.117 0.000 2.238 55 E HA 0.216 4.566 4.350 -0.000 0.000 0.267 55 E C -1.543 174.967 176.600 -0.150 0.000 0.887 55 E CA -0.734 55.625 56.400 -0.069 0.000 0.769 55 E CB 1.629 31.323 29.700 -0.010 0.000 1.187 55 E HN 0.131 nan 8.360 nan 0.000 0.416 56 Y N 1.334 121.628 120.300 -0.010 0.000 2.299 56 Y HA 0.181 4.731 4.550 0.000 0.000 0.326 56 Y C 0.247 176.140 175.900 -0.013 0.000 1.164 56 Y CA -0.056 58.039 58.100 -0.009 0.000 1.234 56 Y CB 1.031 39.485 38.460 -0.010 0.000 1.219 56 Y HN 0.281 nan 8.280 nan 0.000 0.497 57 Q N 2.312 122.189 119.800 0.129 0.000 2.309 57 Q HA 0.550 4.889 4.340 -0.000 0.000 0.270 57 Q C -1.550 174.490 176.000 0.067 0.000 1.023 57 Q CA -0.768 55.076 55.803 0.068 0.000 0.758 57 Q CB 2.442 31.198 28.738 0.030 0.000 1.247 57 Q HN 0.406 nan 8.270 nan 0.000 0.455 58 V N 3.237 123.177 119.914 0.044 0.000 2.378 58 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 58 V C -0.204 175.899 176.094 0.015 0.000 1.016 58 V CA -0.780 61.538 62.300 0.031 0.000 0.840 58 V CB 1.659 33.488 31.823 0.009 0.000 0.994 58 V HN 0.519 nan 8.190 nan 0.000 0.431 59 V N 7.299 127.230 119.914 0.027 0.000 2.432 59 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 59 V C -0.081 176.035 176.094 0.037 0.000 1.043 59 V CA -0.257 62.058 62.300 0.025 0.000 0.925 59 V CB 1.019 32.859 31.823 0.028 0.000 0.985 59 V HN 0.782 nan 8.190 nan 0.000 0.466 60 L N 1.884 123.126 121.223 0.030 0.000 2.465 60 L HA 0.787 5.127 4.340 -0.000 0.000 0.257 60 L C -0.708 176.188 176.870 0.044 0.000 0.988 60 L CA -0.884 53.993 54.840 0.061 0.000 0.827 60 L CB 2.443 44.541 42.059 0.065 0.000 1.397 60 L HN 0.425 nan 8.230 nan 0.000 0.410 61 E N 1.542 121.776 120.200 0.057 0.000 2.216 61 E HA 0.541 4.891 4.350 -0.000 0.000 0.279 61 E C -1.137 175.428 176.600 -0.057 0.000 0.997 61 E CA -0.894 55.506 56.400 -0.000 0.000 0.817 61 E CB 2.832 32.533 29.700 0.003 0.000 1.096 61 E HN 0.425 nan 8.360 nan 0.000 0.393 62 V N 2.105 121.965 119.914 -0.090 0.000 2.417 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 62 V C 0.394 176.307 176.094 -0.302 0.000 1.024 62 V CA -0.723 61.488 62.300 -0.148 0.000 0.861 62 V CB 1.701 33.516 31.823 -0.014 0.000 0.985 62 V HN 0.774 nan 8.190 nan 0.000 0.436 63 G N 4.226 112.519 108.800 -0.845 0.000 2.372 63 G HA2 0.779 4.739 3.960 -0.000 0.000 0.323 63 G HA3 0.779 4.739 3.960 -0.000 0.000 0.323 63 G C -1.114 173.565 174.900 -0.369 0.000 1.152 63 G CA -0.412 43.904 45.100 -1.307 0.000 0.906 63 G HN 0.702 nan 8.290 nan 0.000 0.460 64 F N -0.094 119.812 119.950 -0.072 0.000 2.613 64 F HA 0.695 5.222 4.527 -0.000 0.000 0.310 64 F C -0.269 175.747 175.800 0.360 0.000 1.085 64 F CA -1.693 56.423 58.000 0.194 0.000 0.945 64 F CB 1.718 40.768 39.000 0.082 0.000 1.298 64 F HN 0.504 nan 8.300 nan 0.000 0.455 65 R N 2.793 123.585 120.500 0.487 0.000 2.389 65 R HA 0.499 4.839 4.340 -0.000 0.000 0.295 65 R C -1.046 175.339 176.300 0.141 0.000 1.075 65 R CA -0.428 55.717 56.100 0.074 0.000 1.005 65 R CB 0.591 30.862 30.300 -0.048 0.000 0.987 65 R HN 0.876 nan 8.270 nan 0.000 0.452 66 L N 3.741 124.935 121.223 -0.049 0.000 2.350 66 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 66 L C 0.629 177.513 176.870 0.022 0.000 1.099 66 L CA -0.247 54.627 54.840 0.056 0.000 0.808 66 L CB 1.324 43.376 42.059 -0.011 0.000 1.149 66 L HN 0.655 nan 8.230 nan 0.000 0.442 67 E N 0.984 121.240 120.200 0.094 0.000 2.342 67 E HA 0.004 4.354 4.350 -0.000 0.000 0.257 67 E C 0.746 177.353 176.600 0.013 0.000 1.150 67 E CA -0.289 56.140 56.400 0.048 0.000 0.926 67 E CB 0.805 30.570 29.700 0.110 0.000 1.074 67 E HN 0.652 nan 8.360 nan 0.000 0.449 68 E N 0.181 120.381 120.200 -0.002 0.000 2.049 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 68 E C 0.870 177.472 176.600 0.003 0.000 1.007 68 E CA 1.435 57.830 56.400 -0.008 0.000 0.809 68 E CB -0.378 29.317 29.700 -0.008 0.000 0.749 68 E HN 0.514 nan 8.360 nan 0.000 0.450 69 T N 0.000 114.562 114.554 0.014 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 62.109 62.100 0.015 0.000 0.000 69 T CB 0.000 68.877 68.868 0.015 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000