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 2dgb_1_C DATA FIRST_RESID 2 DATA SEQUENCE PRYQATLLIE LKKGILDPQG RAVEGVLKDL GHPVEEVRVG KVLEIVFPAE DATA SEQUENCE NLLEAEEKAK AXGALLANPV XEVYALEALK ELP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.181 177.300 -0.198 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 2 P CB 0.000 31.541 31.700 -0.265 0.000 0.726 3 R N -0.251 120.015 120.500 -0.389 0.000 2.532 3 R HA 0.703 5.044 4.340 0.002 0.000 0.295 3 R C -0.891 175.010 176.300 -0.666 0.000 0.968 3 R CA -0.483 55.406 56.100 -0.352 0.000 0.916 3 R CB 1.287 31.464 30.300 -0.204 0.000 1.124 3 R HN 0.407 nan 8.270 nan 0.000 0.463 4 Y N 0.170 120.218 120.300 -0.421 0.000 2.570 4 Y HA 0.293 4.844 4.550 0.002 0.000 0.345 4 Y C -0.123 175.556 175.900 -0.368 0.000 1.014 4 Y CA -0.932 56.914 58.100 -0.423 0.000 1.063 4 Y CB 2.230 40.346 38.460 -0.574 0.000 1.272 4 Y HN 0.393 nan 8.280 nan 0.000 0.477 5 Q N 1.800 121.596 119.800 -0.006 0.000 2.325 5 Q HA 0.811 5.152 4.340 0.002 0.000 0.270 5 Q C -1.796 174.291 176.000 0.145 0.000 1.020 5 Q CA -0.879 54.966 55.803 0.071 0.000 0.785 5 Q CB 1.661 30.424 28.738 0.041 0.000 1.259 5 Q HN 0.828 nan 8.270 nan 0.000 0.452 6 A N 2.987 125.953 122.820 0.243 0.000 2.330 6 A HA 0.655 4.976 4.320 0.002 0.000 0.327 6 A C -0.687 176.983 177.584 0.144 0.000 1.155 6 A CA -0.534 51.637 52.037 0.222 0.000 0.803 6 A CB 1.674 20.872 19.000 0.329 0.000 1.208 6 A HN 0.684 nan 8.150 nan 0.000 0.477 7 T N 3.494 118.112 114.554 0.107 0.000 2.801 7 T HA 0.502 4.854 4.350 0.002 0.000 0.306 7 T C -0.367 174.380 174.700 0.078 0.000 1.020 7 T CA 0.099 62.246 62.100 0.079 0.000 0.948 7 T CB -0.156 68.750 68.868 0.062 0.000 0.962 7 T HN 0.443 nan 8.240 nan 0.000 0.465 8 L N 4.115 125.380 121.223 0.070 0.000 2.317 8 L HA 0.593 4.934 4.340 0.002 0.000 0.281 8 L C -0.439 176.474 176.870 0.072 0.000 1.024 8 L CA -0.948 53.940 54.840 0.079 0.000 0.810 8 L CB 1.457 43.548 42.059 0.055 0.000 1.240 8 L HN 0.378 nan 8.230 nan 0.000 0.427 9 L N 4.888 126.163 121.223 0.088 0.000 2.313 9 L HA 0.553 4.895 4.340 0.002 0.000 0.283 9 L C -0.580 176.346 176.870 0.093 0.000 1.013 9 L CA -0.447 54.434 54.840 0.069 0.000 0.816 9 L CB 1.907 43.997 42.059 0.051 0.000 1.236 9 L HN 0.503 nan 8.230 nan 0.000 0.419 10 I N 3.209 123.822 120.570 0.073 0.000 2.390 10 I HA 0.326 4.498 4.170 0.002 0.000 0.283 10 I C -0.367 175.781 176.117 0.051 0.000 1.016 10 I CA -0.276 61.074 61.300 0.082 0.000 1.151 10 I CB 1.535 39.573 38.000 0.063 0.000 1.293 10 I HN 0.658 nan 8.210 nan 0.000 0.458 11 E N 5.798 126.025 120.200 0.046 0.000 2.277 11 E HA 0.558 4.909 4.350 0.002 0.000 0.266 11 E C -0.899 175.714 176.600 0.022 0.000 0.901 11 E CA -0.982 55.434 56.400 0.027 0.000 0.782 11 E CB 2.803 32.514 29.700 0.018 0.000 1.228 11 E HN 0.410 nan 8.360 nan 0.000 0.424 12 L N 2.071 123.303 121.223 0.016 0.000 2.483 12 L HA 0.131 4.473 4.340 0.002 0.000 0.276 12 L C 0.579 177.454 176.870 0.007 0.000 1.213 12 L CA 0.190 55.038 54.840 0.012 0.000 0.843 12 L CB 0.015 42.079 42.059 0.009 0.000 1.107 12 L HN 0.335 nan 8.230 nan 0.000 0.487 13 K N 1.447 121.851 120.400 0.006 0.000 2.168 13 K HA 0.119 4.440 4.320 0.002 0.000 0.258 13 K C -0.113 176.488 176.600 0.000 0.000 1.010 13 K CA -0.761 55.527 56.287 0.001 0.000 0.929 13 K CB 0.583 33.084 32.500 0.001 0.000 0.998 13 K HN 0.237 nan 8.250 nan 0.000 0.479 14 K N 0.541 120.940 120.400 -0.002 0.000 2.489 14 K HA -0.042 4.279 4.320 0.002 0.000 0.278 14 K C 0.756 177.356 176.600 -0.001 0.000 1.000 14 K CA 1.546 57.832 56.287 -0.002 0.000 1.012 14 K CB -0.084 32.414 32.500 -0.004 0.000 0.903 14 K HN 0.722 nan 8.250 nan 0.000 0.485 15 G N 3.572 112.372 108.800 0.000 0.000 2.268 15 G HA2 -0.224 3.737 3.960 0.002 0.000 0.240 15 G HA3 -0.224 3.737 3.960 0.002 0.000 0.240 15 G C 0.088 174.989 174.900 0.002 0.000 1.010 15 G CA 0.083 45.184 45.100 0.001 0.000 0.618 15 G HN 0.524 nan 8.290 nan 0.000 0.516 16 I N 2.733 123.305 120.570 0.002 0.000 2.634 16 I HA 0.226 4.398 4.170 0.002 0.000 0.284 16 I C 1.220 177.339 176.117 0.003 0.000 1.124 16 I CA -0.824 60.478 61.300 0.003 0.000 1.417 16 I CB 0.511 38.514 38.000 0.005 0.000 1.396 16 I HN -0.023 nan 8.210 nan 0.000 0.571 17 L N 5.227 126.452 121.223 0.003 0.000 2.490 17 L HA 0.065 4.406 4.340 0.002 0.000 0.274 17 L C 0.402 177.274 176.870 0.004 0.000 1.201 17 L CA 0.695 55.537 54.840 0.003 0.000 0.869 17 L CB -0.286 41.774 42.059 0.003 0.000 1.123 17 L HN 0.556 nan 8.230 nan 0.000 0.484 18 D N 4.298 124.700 120.400 0.004 0.000 2.400 18 D HA 0.299 4.940 4.640 0.002 0.000 0.272 18 D C -1.810 174.492 176.300 0.003 0.000 1.220 18 D CA -1.680 52.322 54.000 0.004 0.000 0.897 18 D CB 1.483 42.286 40.800 0.004 0.000 1.134 18 D HN 0.149 nan 8.370 nan 0.000 0.507 19 P HA -0.144 nan 4.420 nan 0.000 0.215 19 P C 1.289 178.590 177.300 0.002 0.000 1.153 19 P CA 1.260 64.361 63.100 0.002 0.000 0.853 19 P CB 0.431 32.132 31.700 0.002 0.000 0.788 20 Q N -1.053 118.748 119.800 0.002 0.000 2.079 20 Q HA -0.065 4.277 4.340 0.002 0.000 0.200 20 Q C 2.446 178.446 176.000 0.001 0.000 0.974 20 Q CA 1.580 57.384 55.803 0.001 0.000 0.840 20 Q CB -1.077 27.662 28.738 0.002 0.000 0.898 20 Q HN 0.273 nan 8.270 nan 0.000 0.430 21 G N 1.312 110.113 108.800 0.002 0.000 2.418 21 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 21 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 21 G C 1.517 176.418 174.900 0.002 0.000 1.158 21 G CA 0.325 45.426 45.100 0.002 0.000 0.771 21 G HN 0.089 nan 8.290 nan 0.000 0.545 22 R N 0.851 121.353 120.500 0.003 0.000 2.081 22 R HA 0.022 4.364 4.340 0.002 0.000 0.235 22 R C 2.952 179.253 176.300 0.002 0.000 1.131 22 R CA 1.283 57.385 56.100 0.003 0.000 0.960 22 R CB -1.176 29.126 30.300 0.003 0.000 0.856 22 R HN 0.349 nan 8.270 nan 0.000 0.436 23 A N 0.894 123.715 122.820 0.001 0.000 1.883 23 A HA -0.127 4.194 4.320 0.002 0.000 0.217 23 A C 2.512 180.095 177.584 -0.002 0.000 1.186 23 A CA 1.784 53.821 52.037 -0.000 0.000 0.624 23 A CB -0.677 18.322 19.000 -0.001 0.000 0.822 23 A HN 0.107 nan 8.150 nan 0.000 0.444 24 V N 0.035 119.947 119.914 -0.003 0.000 2.343 24 V HA -0.292 3.829 4.120 0.002 0.000 0.247 24 V C 2.387 178.478 176.094 -0.006 0.000 1.051 24 V CA 2.342 64.637 62.300 -0.008 0.000 1.036 24 V CB -0.940 30.878 31.823 -0.008 0.000 0.654 24 V HN 0.643 nan 8.190 nan 0.000 0.451 25 E N 0.357 120.557 120.200 0.000 0.000 2.085 25 E HA -0.174 4.177 4.350 0.002 0.000 0.194 25 E C 2.350 178.955 176.600 0.008 0.000 0.994 25 E CA 1.306 57.709 56.400 0.006 0.000 0.801 25 E CB -0.538 29.167 29.700 0.008 0.000 0.743 25 E HN 0.653 nan 8.360 nan 0.000 0.453 26 G N 0.690 109.493 108.800 0.005 0.000 2.418 26 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 26 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 26 G C 1.723 176.626 174.900 0.006 0.000 1.158 26 G CA 0.829 45.933 45.100 0.007 0.000 0.771 26 G HN 0.125 nan 8.290 nan 0.000 0.545 27 V N 0.974 120.887 119.914 -0.002 0.000 2.261 27 V HA -0.156 3.965 4.120 0.002 0.000 0.246 27 V C 2.929 179.016 176.094 -0.012 0.000 1.047 27 V CA 1.612 63.906 62.300 -0.010 0.000 1.015 27 V CB -0.532 31.278 31.823 -0.021 0.000 0.642 27 V HN 0.346 nan 8.190 nan 0.000 0.446 28 L N -0.566 120.648 121.223 -0.015 0.000 2.012 28 L HA -0.230 4.111 4.340 0.002 0.000 0.210 28 L C 2.629 179.535 176.870 0.060 0.000 1.073 28 L CA 1.844 56.679 54.840 -0.008 0.000 0.748 28 L CB -0.639 41.422 42.059 0.003 0.000 0.891 28 L HN 0.303 nan 8.230 nan 0.000 0.431 29 K N -0.147 120.281 120.400 0.047 0.000 2.026 29 K HA -0.181 4.140 4.320 0.002 0.000 0.208 29 K C 1.730 178.360 176.600 0.050 0.000 1.048 29 K CA 1.630 57.948 56.287 0.051 0.000 0.929 29 K CB -0.238 32.280 32.500 0.031 0.000 0.713 29 K HN 0.256 nan 8.250 nan 0.000 0.439 30 D N 0.615 121.036 120.400 0.035 0.000 2.218 30 D HA -0.120 4.521 4.640 0.002 0.000 0.204 30 D C 1.162 177.489 176.300 0.046 0.000 0.976 30 D CA 0.971 54.990 54.000 0.031 0.000 0.853 30 D CB 0.034 40.845 40.800 0.018 0.000 0.939 30 D HN 0.029 nan 8.370 nan 0.000 0.481 31 L N -0.523 120.740 121.223 0.066 0.000 2.629 31 L HA 0.270 4.612 4.340 0.002 0.000 0.230 31 L C 1.554 178.558 176.870 0.224 0.000 1.151 31 L CA 0.283 55.189 54.840 0.109 0.000 0.924 31 L CB -0.306 41.785 42.059 0.053 0.000 1.137 31 L HN 0.122 nan 8.230 nan 0.000 0.457 32 G N -1.022 107.867 108.800 0.148 0.000 2.143 32 G HA2 -0.281 3.681 3.960 0.002 0.000 0.248 32 G HA3 -0.281 3.681 3.960 0.002 0.000 0.248 32 G C 0.374 175.294 174.900 0.034 0.000 0.991 32 G CA -0.153 44.997 45.100 0.082 0.000 0.689 32 G HN 0.495 nan 8.290 nan 0.000 0.522 33 H N 0.748 119.819 119.070 0.002 0.000 2.623 33 H HA 0.303 4.861 4.556 0.004 0.000 0.299 33 H C -2.392 172.937 175.328 0.002 0.000 1.052 33 H CA -1.704 54.345 56.048 0.002 0.000 1.231 33 H CB 1.449 31.212 29.762 0.002 0.000 1.389 33 H HN 0.123 nan 8.280 nan 0.000 0.469 34 P HA -0.046 nan 4.420 nan 0.000 0.264 34 P C -0.682 176.650 177.300 0.054 0.000 1.193 34 P CA 0.158 63.282 63.100 0.039 0.000 0.763 34 P CB 0.873 32.579 31.700 0.009 0.000 0.810 35 V N 3.101 123.040 119.914 0.043 0.000 2.777 35 V HA 0.156 4.277 4.120 0.002 0.000 0.306 35 V C 0.902 177.010 176.094 0.023 0.000 1.112 35 V CA -0.368 61.954 62.300 0.037 0.000 0.917 35 V CB 1.883 33.730 31.823 0.040 0.000 1.018 35 V HN 0.609 nan 8.190 nan 0.000 0.426 36 E N 4.334 124.545 120.200 0.019 0.000 2.086 36 E HA 0.119 4.470 4.350 0.002 0.000 0.190 36 E C 0.519 177.126 176.600 0.011 0.000 0.975 36 E CA 0.927 57.335 56.400 0.013 0.000 0.813 36 E CB 0.369 30.076 29.700 0.011 0.000 0.768 36 E HN 0.775 nan 8.360 nan 0.000 0.457 37 E N -0.779 119.428 120.200 0.012 0.000 2.380 37 E HA 0.305 4.656 4.350 0.002 0.000 0.281 37 E C -1.998 174.607 176.600 0.009 0.000 0.999 37 E CA -0.601 55.804 56.400 0.009 0.000 0.800 37 E CB 2.236 31.941 29.700 0.007 0.000 1.228 37 E HN -0.042 nan 8.360 nan 0.000 0.436 38 V N 3.712 123.630 119.914 0.007 0.000 2.524 38 V HA 0.488 4.609 4.120 0.002 0.000 0.297 38 V C -0.661 175.436 176.094 0.004 0.000 1.035 38 V CA -0.714 61.589 62.300 0.005 0.000 0.867 38 V CB 1.624 33.449 31.823 0.003 0.000 1.004 38 V HN 0.572 nan 8.190 nan 0.000 0.426 39 R N 3.483 123.986 120.500 0.005 0.000 2.295 39 R HA 0.707 5.048 4.340 0.002 0.000 0.324 39 R C -1.090 175.213 176.300 0.005 0.000 0.968 39 R CA -0.650 55.453 56.100 0.005 0.000 0.837 39 R CB 2.209 32.512 30.300 0.005 0.000 1.133 39 R HN 0.471 nan 8.270 nan 0.000 0.450 40 V N 2.605 122.522 119.914 0.005 0.000 2.427 40 V HA 0.593 4.714 4.120 0.002 0.000 0.286 40 V C 0.632 176.731 176.094 0.009 0.000 1.034 40 V CA -0.323 61.981 62.300 0.006 0.000 0.893 40 V CB 1.559 33.385 31.823 0.004 0.000 0.982 40 V HN 1.005 nan 8.190 nan 0.000 0.452 41 G N 3.839 112.646 108.800 0.011 0.000 3.105 41 G HA2 0.724 4.685 3.960 0.002 0.000 0.277 41 G HA3 0.724 4.685 3.960 0.002 0.000 0.277 41 G C -1.435 173.475 174.900 0.016 0.000 1.375 41 G CA -0.845 44.265 45.100 0.015 0.000 0.962 41 G HN 0.511 nan 8.290 nan 0.000 0.541 42 K N -0.720 119.692 120.400 0.020 0.000 2.182 42 K HA 0.627 4.949 4.320 0.002 0.000 0.262 42 K C -0.894 175.721 176.600 0.025 0.000 0.957 42 K CA -0.619 55.679 56.287 0.019 0.000 0.842 42 K CB 2.112 34.621 32.500 0.016 0.000 1.099 42 K HN 0.397 nan 8.250 nan 0.000 0.438 43 V N 4.964 124.891 119.914 0.022 0.000 2.487 43 V HA 0.565 4.687 4.120 0.002 0.000 0.298 43 V C -1.608 174.501 176.094 0.025 0.000 1.028 43 V CA -0.753 61.563 62.300 0.027 0.000 0.860 43 V CB 0.833 32.671 31.823 0.026 0.000 0.991 43 V HN 0.610 nan 8.190 nan 0.000 0.427 44 L N 6.301 127.541 121.223 0.029 0.000 2.333 44 L HA 0.674 5.016 4.340 0.002 0.000 0.280 44 L C -0.459 176.435 176.870 0.041 0.000 1.004 44 L CA -0.642 54.213 54.840 0.026 0.000 0.820 44 L CB 1.948 44.014 42.059 0.011 0.000 1.247 44 L HN 0.504 nan 8.230 nan 0.000 0.416 45 E N 4.977 125.203 120.200 0.044 0.000 2.081 45 E HA 0.461 4.812 4.350 0.002 0.000 0.276 45 E C -0.656 175.992 176.600 0.080 0.000 0.950 45 E CA -0.193 56.244 56.400 0.062 0.000 0.776 45 E CB 2.143 31.873 29.700 0.050 0.000 1.094 45 E HN 0.444 nan 8.360 nan 0.000 0.402 46 I N 2.856 123.501 120.570 0.125 0.000 2.355 46 I HA 0.231 4.402 4.170 0.002 0.000 0.288 46 I C -0.235 176.070 176.117 0.314 0.000 0.999 46 I CA -0.997 60.410 61.300 0.178 0.000 1.163 46 I CB 1.681 39.759 38.000 0.130 0.000 1.316 46 I HN 0.023 nan 8.210 nan 0.000 0.454 47 V N 7.827 127.887 119.914 0.243 0.000 2.394 47 V HA 0.543 4.665 4.120 0.002 0.000 0.282 47 V C -0.413 175.862 176.094 0.302 0.000 1.031 47 V CA -0.397 62.017 62.300 0.190 0.000 0.881 47 V CB 0.903 32.774 31.823 0.079 0.000 0.982 47 V HN 0.625 nan 8.190 nan 0.000 0.451 48 F N 4.725 124.717 119.950 0.071 0.000 2.719 48 F HA 0.854 5.381 4.527 -0.000 0.000 0.309 48 F C -3.173 172.701 175.800 0.123 0.000 1.138 48 F CA -2.355 55.687 58.000 0.071 0.000 0.943 48 F CB 1.664 40.695 39.000 0.051 0.000 1.304 48 F HN 0.308 nan 8.300 nan 0.000 0.445 49 P HA 0.649 nan 4.420 nan 0.000 0.284 49 P C -1.394 176.021 177.300 0.192 0.000 1.258 49 P CA -0.239 62.925 63.100 0.107 0.000 0.824 49 P CB 1.989 33.751 31.700 0.103 0.000 1.038 50 A N 1.331 124.261 122.820 0.184 0.000 2.608 50 A HA 0.341 4.662 4.320 0.002 0.000 0.292 50 A C 0.804 178.477 177.584 0.149 0.000 1.066 50 A CA -0.462 51.653 52.037 0.130 0.000 0.676 50 A CB 0.657 19.625 19.000 -0.054 0.000 1.277 50 A HN 0.395 nan 8.150 nan 0.000 0.413 51 E N 0.966 121.210 120.200 0.073 0.000 2.106 51 E HA -0.077 4.274 4.350 0.002 0.000 0.192 51 E C 0.414 177.066 176.600 0.086 0.000 0.984 51 E CA 1.738 58.181 56.400 0.072 0.000 0.806 51 E CB -0.035 29.688 29.700 0.038 0.000 0.750 51 E HN 0.751 nan 8.360 nan 0.000 0.458 52 N N -1.571 117.133 118.700 0.007 0.000 3.106 52 N HA 0.027 4.769 4.740 0.002 0.000 0.253 52 N C 0.497 175.851 175.510 -0.261 0.000 1.506 52 N CA -0.537 52.516 53.050 0.005 0.000 0.876 52 N CB 1.060 39.553 38.487 0.010 0.000 1.452 52 N HN -0.142 nan 8.380 nan 0.000 0.542 53 L N 0.339 121.471 121.223 -0.151 0.000 2.083 53 L HA -0.021 4.321 4.340 0.002 0.000 0.209 53 L C 2.234 178.990 176.870 -0.191 0.000 1.083 53 L CA 1.356 56.051 54.840 -0.242 0.000 0.752 53 L CB -0.785 41.274 42.059 0.001 0.000 0.899 53 L HN 0.700 nan 8.230 nan 0.000 0.433 54 L N -0.152 121.012 121.223 -0.098 0.000 1.994 54 L HA -0.236 4.105 4.340 0.002 0.000 0.208 54 L C 2.513 179.342 176.870 -0.067 0.000 1.071 54 L CA 2.312 57.117 54.840 -0.059 0.000 0.745 54 L CB -0.961 41.081 42.059 -0.029 0.000 0.892 54 L HN 0.548 nan 8.230 nan 0.000 0.431 55 E N -0.643 119.510 120.200 -0.080 0.000 2.110 55 E HA -0.232 4.119 4.350 0.002 0.000 0.193 55 E C 2.029 178.601 176.600 -0.046 0.000 0.988 55 E CA 1.129 57.498 56.400 -0.052 0.000 0.804 55 E CB -0.192 29.486 29.700 -0.037 0.000 0.745 55 E HN 0.608 nan 8.360 nan 0.000 0.458 56 A N 1.373 124.088 122.820 -0.174 0.000 1.908 56 A HA -0.273 4.048 4.320 0.002 0.000 0.218 56 A C 2.104 179.745 177.584 0.096 0.000 1.181 56 A CA 1.803 53.778 52.037 -0.103 0.000 0.627 56 A CB -0.687 17.850 19.000 -0.773 0.000 0.818 56 A HN 0.522 nan 8.150 nan 0.000 0.445 57 E N -0.480 119.714 120.200 -0.010 0.000 2.051 57 E HA -0.276 4.076 4.350 0.002 0.000 0.192 57 E C 1.977 178.596 176.600 0.033 0.000 0.991 57 E CA 1.539 57.958 56.400 0.033 0.000 0.799 57 E CB -0.147 29.558 29.700 0.008 0.000 0.748 57 E HN 0.576 nan 8.360 nan 0.000 0.449 58 E N 1.021 121.228 120.200 0.012 0.000 2.038 58 E HA -0.199 4.152 4.350 0.002 0.000 0.195 58 E C 1.895 178.482 176.600 -0.022 0.000 1.000 58 E CA 1.803 58.205 56.400 0.002 0.000 0.803 58 E CB -0.021 29.677 29.700 -0.003 0.000 0.750 58 E HN 0.176 nan 8.360 nan 0.000 0.448 59 K N -0.209 120.174 120.400 -0.028 0.000 2.063 59 K HA -0.132 4.189 4.320 0.002 0.000 0.208 59 K C 2.169 178.627 176.600 -0.236 0.000 1.048 59 K CA 1.224 57.435 56.287 -0.126 0.000 0.928 59 K CB -0.282 32.148 32.500 -0.115 0.000 0.713 59 K HN 0.212 nan 8.250 nan 0.000 0.442 60 A N 1.888 124.614 122.820 -0.157 0.000 1.902 60 A HA -0.214 4.107 4.320 0.002 0.000 0.217 60 A C 1.904 179.415 177.584 -0.121 0.000 1.181 60 A CA 1.608 53.554 52.037 -0.151 0.000 0.623 60 A CB -0.307 18.729 19.000 0.060 0.000 0.818 60 A HN 0.203 nan 8.150 nan 0.000 0.443 61 K N -0.106 120.271 120.400 -0.039 0.000 2.057 61 K HA 0.068 4.389 4.320 0.002 0.000 0.207 61 K C 1.367 177.870 176.600 -0.162 0.000 1.049 61 K CA 0.584 56.876 56.287 0.009 0.000 0.931 61 K CB -0.465 32.112 32.500 0.128 0.000 0.714 61 K HN 0.512 nan 8.250 nan 0.000 0.440 65 A N 0.649 122.834 122.820 -1.058 0.000 2.019 65 A HA 0.308 4.630 4.320 0.002 0.000 0.219 65 A C 2.287 179.740 177.584 -0.217 0.000 1.164 65 A CA 1.484 53.223 52.037 -0.497 0.000 0.644 65 A CB -0.369 18.523 19.000 -0.180 0.000 0.805 65 A HN 0.401 nan 8.150 nan 0.000 0.449 66 L N -1.067 120.023 121.223 -0.223 0.000 2.179 66 L HA -0.011 4.330 4.340 0.002 0.000 0.208 66 L C 2.161 178.965 176.870 -0.109 0.000 1.096 66 L CA 0.655 55.416 54.840 -0.132 0.000 0.779 66 L CB -0.230 41.754 42.059 -0.126 0.000 0.922 66 L HN 0.351 nan 8.230 nan 0.000 0.443 67 L N -0.586 120.555 121.223 -0.137 0.000 2.446 67 L HA 0.163 4.504 4.340 0.002 0.000 0.219 67 L C 1.152 177.989 176.870 -0.055 0.000 1.116 67 L CA -0.362 54.424 54.840 -0.090 0.000 0.844 67 L CB -0.252 41.750 42.059 -0.095 0.000 0.970 67 L HN 0.078 nan 8.230 nan 0.000 0.457 68 A N 0.640 123.427 122.820 -0.054 0.000 2.331 68 A HA 0.169 4.490 4.320 0.002 0.000 0.283 68 A C 0.001 177.600 177.584 0.025 0.000 1.142 68 A CA -0.312 51.736 52.037 0.018 0.000 0.812 68 A CB -0.050 19.016 19.000 0.110 0.000 1.074 68 A HN 0.338 nan 8.150 nan 0.000 0.497 69 N N 4.073 122.789 118.700 0.027 0.000 2.448 69 N HA 0.163 4.905 4.740 0.002 0.000 0.250 69 N C -1.379 174.151 175.510 0.033 0.000 1.136 69 N CA -1.787 51.276 53.050 0.021 0.000 0.953 69 N CB 0.798 39.294 38.487 0.014 0.000 1.251 69 N HN 0.423 nan 8.380 nan 0.000 0.502 70 P HA -0.148 nan 4.420 nan 0.000 0.223 70 P C 0.181 177.496 177.300 0.026 0.000 1.140 70 P CA 0.797 63.922 63.100 0.042 0.000 0.783 70 P CB 0.341 32.065 31.700 0.040 0.000 0.759 74 V N -1.479 118.460 119.914 0.041 0.000 2.971 74 V HA 0.799 4.920 4.120 0.002 0.000 0.309 74 V C -1.369 174.757 176.094 0.052 0.000 1.130 74 V CA -0.909 61.396 62.300 0.007 0.000 0.964 74 V CB 1.090 32.880 31.823 -0.055 0.000 1.029 74 V HN 0.777 nan 8.190 nan 0.000 0.427 75 Y N 1.526 121.823 120.300 -0.005 0.000 2.524 75 Y HA 1.022 5.572 4.550 0.001 0.000 0.344 75 Y C -0.309 175.589 175.900 -0.002 0.000 1.012 75 Y CA -0.911 57.186 58.100 -0.005 0.000 1.068 75 Y CB 1.965 40.419 38.460 -0.009 0.000 1.249 75 Y HN 1.229 nan 8.280 nan 0.000 0.468 76 A N 2.912 125.800 122.820 0.114 0.000 2.486 76 A HA 0.598 4.920 4.320 0.002 0.000 0.300 76 A C -2.204 175.462 177.584 0.135 0.000 1.048 76 A CA -0.756 51.303 52.037 0.035 0.000 0.696 76 A CB 1.581 20.571 19.000 -0.016 0.000 1.278 76 A HN 0.909 nan 8.150 nan 0.000 0.405 77 L N 1.881 123.177 121.223 0.120 0.000 2.302 77 L HA 0.359 4.700 4.340 0.002 0.000 0.285 77 L C 1.211 178.124 176.870 0.072 0.000 1.090 77 L CA 0.301 55.209 54.840 0.113 0.000 0.866 77 L CB 0.218 42.346 42.059 0.115 0.000 1.244 77 L HN 0.884 nan 8.230 nan 0.000 0.435 78 E N 3.688 123.927 120.200 0.065 0.000 2.208 78 E HA 0.083 4.435 4.350 0.002 0.000 0.193 78 E C -0.152 176.476 176.600 0.047 0.000 0.988 78 E CA 0.854 57.282 56.400 0.047 0.000 0.828 78 E CB 0.463 30.189 29.700 0.043 0.000 0.763 78 E HN 0.699 nan 8.360 nan 0.000 0.478 79 A N 0.130 122.985 122.820 0.059 0.000 2.594 79 A HA 0.588 4.909 4.320 0.002 0.000 0.296 79 A C -1.938 175.693 177.584 0.077 0.000 1.061 79 A CA -0.664 51.408 52.037 0.059 0.000 0.689 79 A CB 1.369 20.398 19.000 0.049 0.000 1.280 79 A HN 0.084 nan 8.150 nan 0.000 0.406 80 L N 1.484 122.754 121.223 0.077 0.000 2.543 80 L HA 0.788 5.130 4.340 0.002 0.000 0.265 80 L C -0.881 176.049 176.870 0.099 0.000 0.945 80 L CA -0.103 54.796 54.840 0.099 0.000 0.869 80 L CB 1.796 43.913 42.059 0.096 0.000 1.294 80 L HN 0.967 nan 8.230 nan 0.000 0.405 81 K N 2.493 122.963 120.400 0.118 0.000 2.551 81 K HA 0.526 4.848 4.320 0.002 0.000 0.269 81 K C -1.431 175.221 176.600 0.087 0.000 0.949 81 K CA -0.870 55.478 56.287 0.102 0.000 0.849 81 K CB 1.950 34.475 32.500 0.042 0.000 1.411 81 K HN 0.530 nan 8.250 nan 0.000 0.432 82 E N 2.587 122.785 120.200 -0.003 0.000 2.313 82 E HA 0.206 4.557 4.350 0.002 0.000 0.276 82 E C -0.829 175.623 176.600 -0.245 0.000 1.031 82 E CA -0.623 55.574 56.400 -0.338 0.000 0.857 82 E CB 0.775 30.253 29.700 -0.371 0.000 1.040 82 E HN 0.436 nan 8.360 nan 0.000 0.408 83 L N 5.071 126.112 121.223 -0.303 0.000 2.379 83 L HA 0.415 4.756 4.340 0.002 0.000 0.269 83 L C -1.729 175.040 176.870 -0.168 0.000 1.084 83 L CA -2.008 52.723 54.840 -0.181 0.000 0.802 83 L CB 0.671 42.638 42.059 -0.152 0.000 1.175 83 L HN 0.569 nan 8.230 nan 0.000 0.448 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 84 P CB 0.000 31.664 31.700 -0.060 0.000 0.726