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 351c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEVLFKNK GCVACHAIDT KMVGPAYKDV AAKFAGQAGA EAELAQRIKN DATA SEQUENCE GSQGVWGPIP MPPNAVSDDE AQTLAKWVLS QK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 1 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 2 D N 1.902 122.250 120.400 -0.086 0.000 2.295 2 D HA 0.151 4.805 4.640 0.023 0.000 0.248 2 D C -1.533 174.640 176.300 -0.211 0.000 1.154 2 D CA -2.189 51.735 54.000 -0.126 0.000 0.857 2 D CB 1.247 41.985 40.800 -0.104 0.000 1.117 2 D HN 0.056 nan 8.370 nan 0.000 0.468 3 P HA -0.156 nan 4.420 nan 0.000 0.216 3 P C 0.729 177.534 177.300 -0.824 0.000 1.150 3 P CA 1.185 63.947 63.100 -0.563 0.000 0.837 3 P CB 0.433 31.692 31.700 -0.733 0.000 0.786 4 E N -0.359 119.395 120.200 -0.744 0.000 2.150 4 E HA -0.071 4.293 4.350 0.023 0.000 0.193 4 E C 2.087 178.582 176.600 -0.174 0.000 0.985 4 E CA 0.767 56.862 56.400 -0.509 0.000 0.814 4 E CB -0.422 29.121 29.700 -0.262 0.000 0.752 4 E HN 0.095 nan 8.360 nan 0.000 0.466 5 V N 1.338 121.159 119.914 -0.156 0.000 2.488 5 V HA -0.187 3.947 4.120 0.023 0.000 0.246 5 V C 2.229 178.281 176.094 -0.069 0.000 1.046 5 V CA 1.124 63.378 62.300 -0.077 0.000 1.053 5 V CB -0.329 31.452 31.823 -0.070 0.000 0.679 5 V HN 0.243 nan 8.190 nan 0.000 0.458 6 L N -0.767 120.393 121.223 -0.105 0.000 2.042 6 L HA -0.218 4.136 4.340 0.023 0.000 0.210 6 L C 2.385 179.244 176.870 -0.017 0.000 1.076 6 L CA 2.094 56.892 54.840 -0.070 0.000 0.749 6 L CB -0.645 41.361 42.059 -0.089 0.000 0.893 6 L HN 0.395 nan 8.230 nan 0.000 0.432 7 F N 0.842 120.669 119.950 -0.205 0.000 2.161 7 F HA -0.303 4.240 4.527 0.027 0.000 0.300 7 F C 2.366 178.169 175.800 0.005 0.000 1.089 7 F CA 1.614 59.563 58.000 -0.085 0.000 1.282 7 F CB 0.094 38.990 39.000 -0.173 0.000 1.010 7 F HN -0.129 nan 8.300 nan 0.000 0.485 8 K N 0.706 121.026 120.400 -0.133 0.000 2.005 8 K HA -0.037 4.297 4.320 0.023 0.000 0.206 8 K C 1.758 178.273 176.600 -0.142 0.000 1.044 8 K CA 1.856 58.020 56.287 -0.206 0.000 0.942 8 K CB -0.726 31.733 32.500 -0.068 0.000 0.727 8 K HN 0.315 nan 8.250 nan 0.000 0.439 9 N N 0.122 118.773 118.700 -0.080 0.000 2.166 9 N HA -0.120 4.634 4.740 0.023 0.000 0.186 9 N C 0.755 176.233 175.510 -0.052 0.000 1.019 9 N CA 0.782 53.798 53.050 -0.057 0.000 0.856 9 N CB 0.110 38.572 38.487 -0.042 0.000 0.993 9 N HN -0.027 nan 8.380 nan 0.000 0.426 10 K N 0.184 120.555 120.400 -0.048 0.000 2.476 10 K HA 0.110 4.444 4.320 0.023 0.000 0.196 10 K C 0.933 177.515 176.600 -0.029 0.000 1.025 10 K CA 0.250 56.522 56.287 -0.025 0.000 1.138 10 K CB 0.380 32.879 32.500 -0.000 0.000 0.860 10 K HN 0.333 nan 8.250 nan 0.000 0.515 11 G N 0.814 109.570 108.800 -0.073 0.000 2.179 11 G HA2 -0.342 3.632 3.960 0.023 0.000 0.260 11 G HA3 -0.342 3.632 3.960 0.023 0.000 0.260 11 G C 1.247 176.101 174.900 -0.077 0.000 0.977 11 G CA 0.423 45.476 45.100 -0.078 0.000 0.641 11 G HN 0.348 nan 8.290 nan 0.000 0.533 12 C N -0.511 118.746 119.300 -0.071 0.000 2.413 12 C HA 0.018 4.492 4.460 0.023 0.000 0.277 12 C C 2.757 177.705 174.990 -0.071 0.000 1.265 12 C CA 1.197 60.257 59.018 0.069 0.000 1.752 12 C CB -1.257 26.626 27.740 0.239 0.000 1.998 12 C HN 0.601 nan 8.230 nan 0.000 0.489 13 V N 1.327 120.923 119.914 -0.531 0.000 2.828 13 V HA -0.144 3.990 4.120 0.023 0.000 0.260 13 V C 2.431 178.418 176.094 -0.177 0.000 1.101 13 V CA 1.973 63.933 62.300 -0.566 0.000 1.123 13 V CB -0.651 30.744 31.823 -0.714 0.000 0.704 13 V HN 0.555 nan 8.190 nan 0.000 0.493 14 A N -2.130 120.615 122.820 -0.125 0.000 2.066 14 A HA -0.127 4.207 4.320 0.023 0.000 0.218 14 A C 2.014 179.556 177.584 -0.069 0.000 1.157 14 A CA 1.659 53.651 52.037 -0.075 0.000 0.670 14 A CB -0.521 18.443 19.000 -0.061 0.000 0.804 14 A HN 0.654 nan 8.150 nan 0.000 0.453 15 C N -1.455 117.802 119.300 -0.072 0.000 3.580 15 C HA 0.379 4.853 4.460 0.023 0.000 0.337 15 C C 0.341 175.137 174.990 -0.323 0.000 1.412 15 C CA -0.533 58.370 59.018 -0.191 0.000 1.797 15 C CB -0.700 26.890 27.740 -0.250 0.000 2.470 15 C HN 0.541 nan 8.230 nan 0.000 0.691 16 H N -0.081 118.960 119.070 -0.048 0.000 2.768 16 H HA 0.689 5.260 4.556 0.024 0.000 0.371 16 H C -0.469 174.822 175.328 -0.062 0.000 1.151 16 H CA 0.207 56.164 56.048 -0.152 0.000 1.165 16 H CB 2.020 31.619 29.762 -0.272 0.000 1.722 16 H HN 0.286 nan 8.280 nan 0.000 0.543 17 A N 1.352 124.138 122.820 -0.058 0.000 2.485 17 A HA 0.430 4.764 4.320 0.023 0.000 0.292 17 A C 0.777 178.222 177.584 -0.232 0.000 1.147 17 A CA -0.562 51.462 52.037 -0.022 0.000 0.750 17 A CB 0.857 19.857 19.000 0.000 0.000 1.331 17 A HN 0.672 nan 8.150 nan 0.000 0.419 18 I N -2.314 118.171 120.570 -0.141 0.000 2.584 18 I HA 0.079 4.263 4.170 0.023 0.000 0.255 18 I C 0.843 176.886 176.117 -0.122 0.000 1.145 18 I CA 1.923 63.122 61.300 -0.168 0.000 1.462 18 I CB 0.077 37.985 38.000 -0.153 0.000 1.102 18 I HN 0.521 nan 8.210 nan 0.000 0.433 19 D N 0.569 120.920 120.400 -0.082 0.000 2.380 19 D HA 0.076 4.729 4.640 0.023 0.000 0.212 19 D C 0.726 176.991 176.300 -0.057 0.000 1.021 19 D CA 1.148 55.112 54.000 -0.060 0.000 0.884 19 D CB 0.544 41.321 40.800 -0.037 0.000 1.001 19 D HN 0.527 nan 8.370 nan 0.000 0.506 20 T N -1.494 113.024 114.554 -0.061 0.000 2.932 20 T HA 0.401 4.765 4.350 0.023 0.000 0.289 20 T C -0.321 174.333 174.700 -0.077 0.000 1.039 20 T CA -0.884 61.184 62.100 -0.054 0.000 1.024 20 T CB 3.020 71.867 68.868 -0.034 0.000 1.090 20 T HN -0.233 nan 8.240 nan 0.000 0.496 21 K N 2.218 122.577 120.400 -0.068 0.000 2.276 21 K HA 0.457 4.790 4.320 0.023 0.000 0.283 21 K C 0.221 176.775 176.600 -0.077 0.000 1.044 21 K CA -0.514 55.722 56.287 -0.085 0.000 0.944 21 K CB 0.655 33.118 32.500 -0.062 0.000 1.012 21 K HN 0.734 nan 8.250 nan 0.000 0.472 22 M N 2.395 121.930 119.600 -0.108 0.000 2.586 22 M HA 0.074 4.568 4.480 0.023 0.000 0.150 22 M C 1.422 177.656 176.300 -0.111 0.000 1.550 22 M CA -0.159 55.082 55.300 -0.097 0.000 1.553 22 M CB -0.051 32.489 32.600 -0.100 0.000 0.785 22 M HN 0.371 nan 8.290 nan 0.000 0.609 23 V N 0.008 119.826 119.914 -0.161 0.000 2.500 23 V HA 0.142 4.276 4.120 0.023 0.000 0.243 23 V C 1.161 177.138 176.094 -0.196 0.000 1.039 23 V CA 1.136 63.345 62.300 -0.152 0.000 1.053 23 V CB -0.535 31.199 31.823 -0.147 0.000 0.695 23 V HN 0.622 nan 8.190 nan 0.000 0.463 24 G N 0.313 108.878 108.800 -0.392 0.000 2.601 24 G HA2 0.553 4.527 3.960 0.023 0.000 0.317 24 G HA3 0.553 4.527 3.960 0.023 0.000 0.317 24 G C -2.848 171.889 174.900 -0.271 0.000 1.246 24 G CA -1.415 43.457 45.100 -0.381 0.000 1.012 24 G HN 0.139 nan 8.290 nan 0.000 0.494 25 P HA 0.246 nan 4.420 nan 0.000 0.268 25 P C 0.005 177.167 177.300 -0.230 0.000 1.208 25 P CA 0.019 62.907 63.100 -0.353 0.000 0.777 25 P CB 0.633 31.717 31.700 -1.027 0.000 0.875 26 A N 2.278 124.948 122.820 -0.250 0.000 2.462 26 A HA 0.073 4.406 4.320 0.023 0.000 0.243 26 A C 1.030 178.484 177.584 -0.218 0.000 1.076 26 A CA -0.094 51.803 52.037 -0.234 0.000 0.773 26 A CB -0.672 18.237 19.000 -0.151 0.000 1.010 26 A HN 0.618 nan 8.150 nan 0.000 0.493 27 Y N 1.388 121.583 120.300 -0.175 0.000 2.274 27 Y HA -0.269 4.292 4.550 0.020 0.000 0.290 27 Y C 2.407 178.178 175.900 -0.215 0.000 1.145 27 Y CA 1.470 59.419 58.100 -0.253 0.000 1.203 27 Y CB -0.102 38.128 38.460 -0.383 0.000 0.984 27 Y HN 0.877 nan 8.280 nan 0.000 0.533 28 K N 0.125 120.497 120.400 -0.046 0.000 2.152 28 K HA -0.191 4.143 4.320 0.023 0.000 0.206 28 K C 0.994 177.582 176.600 -0.020 0.000 1.048 28 K CA 2.083 58.339 56.287 -0.051 0.000 0.933 28 K CB -0.224 32.243 32.500 -0.056 0.000 0.721 28 K HN 0.132 nan 8.250 nan 0.000 0.447 29 D N 0.908 121.287 120.400 -0.035 0.000 2.149 29 D HA -0.073 4.581 4.640 0.023 0.000 0.201 29 D C 2.067 178.430 176.300 0.105 0.000 0.972 29 D CA 0.914 54.925 54.000 0.018 0.000 0.835 29 D CB -0.071 40.709 40.800 -0.033 0.000 0.966 29 D HN 0.092 nan 8.370 nan 0.000 0.476 30 V N 1.366 121.283 119.914 0.005 0.000 2.358 30 V HA -0.185 3.949 4.120 0.023 0.000 0.246 30 V C 2.513 178.776 176.094 0.282 0.000 1.047 30 V CA 1.718 64.158 62.300 0.234 0.000 1.035 30 V CB -0.789 31.132 31.823 0.163 0.000 0.658 30 V HN 0.172 nan 8.190 nan 0.000 0.452 31 A N -0.006 122.889 122.820 0.125 0.000 1.972 31 A HA -0.074 4.259 4.320 0.023 0.000 0.219 31 A C 2.394 180.022 177.584 0.073 0.000 1.169 31 A CA 1.979 54.067 52.037 0.085 0.000 0.635 31 A CB -0.650 18.340 19.000 -0.017 0.000 0.810 31 A HN 0.557 nan 8.150 nan 0.000 0.446 32 A N -0.149 122.702 122.820 0.052 0.000 1.898 32 A HA -0.122 4.212 4.320 0.023 0.000 0.216 32 A C 2.123 179.696 177.584 -0.018 0.000 1.181 32 A CA 1.887 53.936 52.037 0.021 0.000 0.620 32 A CB -0.416 18.598 19.000 0.022 0.000 0.819 32 A HN 0.552 nan 8.150 nan 0.000 0.442 33 K N -1.272 119.100 120.400 -0.048 0.000 2.026 33 K HA -0.078 4.255 4.320 0.023 0.000 0.208 33 K C 0.946 177.293 176.600 -0.422 0.000 1.048 33 K CA 1.577 57.678 56.287 -0.310 0.000 0.929 33 K CB -0.261 31.915 32.500 -0.540 0.000 0.713 33 K HN 0.438 nan 8.250 nan 0.000 0.439 34 F N 0.845 120.852 119.950 0.094 0.000 2.692 34 F HA 0.253 4.792 4.527 0.021 0.000 0.303 34 F C 1.439 177.257 175.800 0.030 0.000 1.114 34 F CA -0.108 57.926 58.000 0.058 0.000 1.361 34 F CB 0.108 39.150 39.000 0.071 0.000 1.063 34 F HN 0.177 nan 8.300 nan 0.000 0.550 35 A N 1.053 123.933 122.820 0.099 0.000 5.031 35 A HA -0.351 3.983 4.320 0.023 0.000 0.368 35 A C 1.827 179.448 177.584 0.062 0.000 1.508 35 A CA 1.940 54.008 52.037 0.053 0.000 0.731 35 A CB -1.687 17.325 19.000 0.019 0.000 1.511 35 A HN 0.624 nan 8.150 nan 0.000 0.424 36 G N -1.075 107.758 108.800 0.054 0.000 4.951 36 G HA2 0.499 4.473 3.960 0.023 0.000 0.282 36 G HA3 0.499 4.473 3.960 0.023 0.000 0.282 36 G C -0.213 174.720 174.900 0.055 0.000 1.301 36 G CA 0.277 45.406 45.100 0.048 0.000 0.975 36 G HN 0.668 nan 8.290 nan 0.000 0.589 37 Q N 0.846 120.699 119.800 0.089 0.000 2.286 37 Q HA 0.502 4.856 4.340 0.023 0.000 0.257 37 Q C 0.524 176.564 176.000 0.066 0.000 0.941 37 Q CA -0.405 55.451 55.803 0.089 0.000 0.912 37 Q CB 1.990 30.819 28.738 0.151 0.000 1.192 37 Q HN 0.415 nan 8.270 nan 0.000 0.410 38 A N 1.970 124.817 122.820 0.045 0.000 2.566 38 A HA 0.341 4.675 4.320 0.023 0.000 0.245 38 A C 1.258 178.857 177.584 0.024 0.000 1.056 38 A CA 0.814 52.869 52.037 0.029 0.000 0.757 38 A CB -0.616 18.397 19.000 0.022 0.000 0.979 38 A HN 1.048 nan 8.150 nan 0.000 0.508 39 G N 0.988 109.795 108.800 0.012 0.000 2.179 39 G HA2 -0.038 3.936 3.960 0.023 0.000 0.260 39 G HA3 -0.038 3.936 3.960 0.023 0.000 0.260 39 G C 1.142 176.029 174.900 -0.022 0.000 0.977 39 G CA 1.075 46.173 45.100 -0.003 0.000 0.641 39 G HN 1.994 nan 8.290 nan 0.000 0.533 40 A N 0.082 122.893 122.820 -0.015 0.000 1.933 40 A HA 0.101 4.434 4.320 0.023 0.000 0.218 40 A C 1.959 179.478 177.584 -0.109 0.000 1.175 40 A CA 2.314 54.307 52.037 -0.073 0.000 0.628 40 A CB -0.346 18.658 19.000 0.006 0.000 0.814 40 A HN 0.723 nan 8.150 nan 0.000 0.444 41 E N -0.130 120.037 120.200 -0.055 0.000 2.077 41 E HA -0.132 4.232 4.350 0.023 0.000 0.193 41 E C 2.134 178.699 176.600 -0.058 0.000 0.989 41 E CA 1.017 57.385 56.400 -0.054 0.000 0.800 41 E CB -0.241 29.443 29.700 -0.026 0.000 0.746 41 E HN 0.545 nan 8.360 nan 0.000 0.452 42 A N 0.990 123.782 122.820 -0.047 0.000 1.969 42 A HA -0.198 4.136 4.320 0.023 0.000 0.218 42 A C 1.870 179.420 177.584 -0.056 0.000 1.169 42 A CA 1.512 53.525 52.037 -0.041 0.000 0.635 42 A CB -0.387 18.596 19.000 -0.028 0.000 0.810 42 A HN 0.317 nan 8.150 nan 0.000 0.445 43 E N -0.238 119.911 120.200 -0.084 0.000 2.107 43 E HA -0.043 4.321 4.350 0.023 0.000 0.191 43 E C 1.910 178.428 176.600 -0.136 0.000 0.982 43 E CA 0.718 57.054 56.400 -0.106 0.000 0.809 43 E CB -0.221 29.406 29.700 -0.121 0.000 0.756 43 E HN 0.593 nan 8.360 nan 0.000 0.459 44 L N 0.734 121.847 121.223 -0.183 0.000 2.093 44 L HA -0.133 4.221 4.340 0.023 0.000 0.208 44 L C 2.604 179.428 176.870 -0.077 0.000 1.085 44 L CA 0.840 55.584 54.840 -0.161 0.000 0.755 44 L CB -0.446 41.504 42.059 -0.181 0.000 0.904 44 L HN 0.139 nan 8.230 nan 0.000 0.435 45 A N -0.378 122.404 122.820 -0.063 0.000 1.933 45 A HA -0.296 4.038 4.320 0.023 0.000 0.218 45 A C 2.181 179.753 177.584 -0.019 0.000 1.175 45 A CA 1.923 53.940 52.037 -0.033 0.000 0.628 45 A CB -0.482 18.502 19.000 -0.027 0.000 0.814 45 A HN 0.400 nan 8.150 nan 0.000 0.444 46 Q N -0.119 119.667 119.800 -0.025 0.000 2.119 46 Q HA -0.096 4.258 4.340 0.023 0.000 0.201 46 Q C 2.142 178.143 176.000 0.001 0.000 0.972 46 Q CA 1.791 57.587 55.803 -0.011 0.000 0.847 46 Q CB -0.200 28.529 28.738 -0.016 0.000 0.903 46 Q HN 0.684 nan 8.270 nan 0.000 0.433 47 R N -0.495 120.004 120.500 -0.003 0.000 2.115 47 R HA 0.034 4.388 4.340 0.023 0.000 0.226 47 R C 2.273 178.600 176.300 0.044 0.000 1.100 47 R CA 1.257 57.373 56.100 0.026 0.000 0.980 47 R CB -0.246 30.073 30.300 0.032 0.000 0.875 47 R HN 0.334 nan 8.270 nan 0.000 0.445 48 I N 1.052 121.640 120.570 0.030 0.000 2.226 48 I HA -0.291 3.893 4.170 0.023 0.000 0.245 48 I C 2.627 178.771 176.117 0.044 0.000 1.100 48 I CA 1.360 62.687 61.300 0.045 0.000 1.374 48 I CB -0.203 37.812 38.000 0.025 0.000 1.057 48 I HN 0.143 nan 8.210 nan 0.000 0.413 49 K N 0.767 121.184 120.400 0.028 0.000 2.044 49 K HA -0.084 4.250 4.320 0.023 0.000 0.204 49 K C 1.533 178.150 176.600 0.028 0.000 1.049 49 K CA 1.248 57.550 56.287 0.025 0.000 0.945 49 K CB 0.142 32.650 32.500 0.014 0.000 0.724 49 K HN 0.228 nan 8.250 nan 0.000 0.440 50 N N -0.088 118.629 118.700 0.027 0.000 2.236 50 N HA 0.110 4.864 4.740 0.023 0.000 0.196 50 N C -0.107 175.425 175.510 0.037 0.000 1.114 50 N CA 0.865 53.931 53.050 0.027 0.000 0.859 50 N CB 1.346 39.845 38.487 0.021 0.000 0.982 50 N HN 0.385 nan 8.380 nan 0.000 0.493 51 G N 0.029 108.858 108.800 0.049 0.000 2.587 51 G HA2 -0.032 3.942 3.960 0.023 0.000 0.686 51 G HA3 -0.032 3.942 3.960 0.023 0.000 0.686 51 G C -1.174 173.769 174.900 0.072 0.000 1.236 51 G CA -0.432 44.705 45.100 0.062 0.000 0.820 51 G HN 0.177 nan 8.290 nan 0.000 0.645 52 S N -0.389 115.366 115.700 0.092 0.000 2.556 52 S HA 0.826 5.309 4.470 0.023 0.000 0.271 52 S C -0.780 173.888 174.600 0.113 0.000 1.135 52 S CA 0.167 58.434 58.200 0.111 0.000 0.858 52 S CB 2.016 65.312 63.200 0.160 0.000 1.114 52 S HN 1.221 nan 8.310 nan 0.000 0.468 53 Q N 1.392 121.256 119.800 0.106 0.000 2.386 53 Q HA 0.518 4.871 4.340 0.023 0.000 0.274 53 Q C 0.234 176.288 176.000 0.089 0.000 1.011 53 Q CA 0.183 56.045 55.803 0.099 0.000 0.867 53 Q CB 1.318 30.097 28.738 0.068 0.000 1.409 53 Q HN 1.367 nan 8.270 nan 0.000 0.395 54 G N 1.011 109.866 108.800 0.092 0.000 2.258 54 G HA2 -0.260 3.714 3.960 0.023 0.000 0.233 54 G HA3 -0.260 3.714 3.960 0.023 0.000 0.233 54 G C 0.456 175.371 174.900 0.026 0.000 1.006 54 G CA 0.428 45.560 45.100 0.054 0.000 0.620 54 G HN 0.531 nan 8.290 nan 0.000 0.511 55 V N -1.328 118.615 119.914 0.048 0.000 2.488 55 V HA 0.082 4.216 4.120 0.023 0.000 0.246 55 V C 1.877 177.772 176.094 -0.332 0.000 1.046 55 V CA 2.244 64.472 62.300 -0.120 0.000 1.053 55 V CB -0.435 31.363 31.823 -0.043 0.000 0.679 55 V HN 0.534 nan 8.190 nan 0.000 0.458 56 W N -0.299 121.049 121.300 0.079 0.000 2.862 56 W HA 0.622 5.298 4.660 0.026 0.000 0.376 56 W C 0.776 177.320 176.519 0.042 0.000 1.028 56 W CA 0.628 58.012 57.345 0.064 0.000 1.757 56 W CB 0.817 30.331 29.460 0.089 0.000 1.128 56 W HN 0.317 nan 8.180 nan 0.000 0.566 57 G N 0.285 109.193 108.800 0.181 0.000 2.368 57 G HA2 0.009 3.983 3.960 0.023 0.000 0.302 57 G HA3 0.009 3.983 3.960 0.023 0.000 0.302 57 G C -2.454 172.504 174.900 0.096 0.000 1.329 57 G CA -0.577 44.597 45.100 0.123 0.000 0.935 57 G HN -0.320 nan 8.290 nan 0.000 0.590 58 P HA 0.182 nan 4.420 nan 0.000 0.240 58 P C 0.904 178.236 177.300 0.054 0.000 1.190 58 P CA 0.457 63.588 63.100 0.052 0.000 0.781 58 P CB 0.035 31.757 31.700 0.037 0.000 0.931 59 I N -1.217 119.390 120.570 0.062 0.000 2.385 59 I HA 0.585 4.769 4.170 0.023 0.000 0.294 59 I C -2.677 173.479 176.117 0.066 0.000 0.988 59 I CA -3.096 58.235 61.300 0.051 0.000 1.265 59 I CB 1.402 39.423 38.000 0.035 0.000 1.388 59 I HN -0.299 nan 8.210 nan 0.000 0.480 60 P HA 0.235 nan 4.420 nan 0.000 0.281 60 P C -1.022 176.319 177.300 0.068 0.000 1.249 60 P CA -0.620 62.520 63.100 0.067 0.000 0.810 60 P CB 1.410 33.141 31.700 0.052 0.000 1.008 61 M N 3.801 123.456 119.600 0.092 0.000 2.084 61 M HA 0.331 4.825 4.480 0.023 0.000 0.351 61 M C -2.422 173.924 176.300 0.077 0.000 1.240 61 M CA -2.207 53.150 55.300 0.095 0.000 1.083 61 M CB 0.847 33.534 32.600 0.146 0.000 1.593 61 M HN 0.114 nan 8.290 nan 0.000 0.463 62 P HA 0.167 nan 4.420 nan 0.000 0.270 62 P C -2.653 174.678 177.300 0.052 0.000 1.223 62 P CA -0.726 62.402 63.100 0.047 0.000 0.785 62 P CB -0.499 31.222 31.700 0.035 0.000 0.923 63 P HA 0.014 nan 4.420 nan 0.000 0.268 63 P C -0.523 176.799 177.300 0.037 0.000 1.204 63 P CA 0.448 63.571 63.100 0.039 0.000 0.768 63 P CB 0.477 32.195 31.700 0.029 0.000 0.842 64 N N 1.031 119.755 118.700 0.040 0.000 2.489 64 N HA 0.318 5.072 4.740 0.023 0.000 0.284 64 N C 0.075 175.600 175.510 0.025 0.000 1.158 64 N CA -0.550 52.523 53.050 0.038 0.000 0.965 64 N CB 1.373 39.890 38.487 0.050 0.000 1.195 64 N HN 0.361 nan 8.380 nan 0.000 0.506 65 A N 1.066 123.898 122.820 0.019 0.000 3.135 65 A HA 0.329 4.663 4.320 0.023 0.000 0.253 65 A C 0.266 177.855 177.584 0.008 0.000 1.638 65 A CA -0.442 51.602 52.037 0.011 0.000 1.295 65 A CB -1.007 17.997 19.000 0.006 0.000 1.106 65 A HN 0.398 nan 8.150 nan 0.000 0.648 66 V N -1.457 118.463 119.914 0.011 0.000 2.919 66 V HA 0.866 5.000 4.120 0.023 0.000 0.316 66 V C 0.199 176.296 176.094 0.004 0.000 1.077 66 V CA -0.281 62.023 62.300 0.007 0.000 0.977 66 V CB 1.389 33.220 31.823 0.012 0.000 1.039 66 V HN 0.623 nan 8.190 nan 0.000 0.441 67 S N 0.547 116.247 115.700 0.000 0.000 2.669 67 S HA 0.299 4.783 4.470 0.023 0.000 0.270 67 S C 0.675 175.274 174.600 -0.001 0.000 1.225 67 S CA -0.019 58.181 58.200 -0.001 0.000 0.991 67 S CB 1.247 64.445 63.200 -0.004 0.000 0.987 67 S HN 0.851 nan 8.310 nan 0.000 0.552 68 D N 0.921 121.320 120.400 -0.002 0.000 2.149 68 D HA -0.170 4.484 4.640 0.023 0.000 0.198 68 D C 1.558 177.855 176.300 -0.005 0.000 0.990 68 D CA 1.761 55.759 54.000 -0.003 0.000 0.839 68 D CB -0.190 40.608 40.800 -0.003 0.000 0.948 68 D HN 0.858 nan 8.370 nan 0.000 0.460 69 D N 0.328 120.724 120.400 -0.006 0.000 2.224 69 D HA -0.138 4.516 4.640 0.023 0.000 0.205 69 D C 1.495 177.789 176.300 -0.010 0.000 0.965 69 D CA 0.647 54.642 54.000 -0.008 0.000 0.852 69 D CB -0.327 40.468 40.800 -0.009 0.000 0.947 69 D HN 0.289 nan 8.370 nan 0.000 0.494 70 E N 0.829 121.023 120.200 -0.010 0.000 2.072 70 E HA -0.065 4.299 4.350 0.023 0.000 0.191 70 E C 2.322 178.918 176.600 -0.007 0.000 0.985 70 E CA 1.055 57.447 56.400 -0.013 0.000 0.801 70 E CB -0.097 29.596 29.700 -0.011 0.000 0.750 70 E HN 0.391 nan 8.360 nan 0.000 0.452 71 A N 1.227 124.045 122.820 -0.002 0.000 1.933 71 A HA -0.220 4.114 4.320 0.023 0.000 0.218 71 A C 2.121 179.702 177.584 -0.005 0.000 1.175 71 A CA 1.177 53.214 52.037 0.000 0.000 0.628 71 A CB -0.277 18.724 19.000 0.000 0.000 0.814 71 A HN 0.111 nan 8.150 nan 0.000 0.444 72 Q N -0.646 119.150 119.800 -0.006 0.000 2.119 72 Q HA -0.110 4.244 4.340 0.023 0.000 0.201 72 Q C 2.203 178.204 176.000 0.001 0.000 0.972 72 Q CA 1.953 57.752 55.803 -0.006 0.000 0.847 72 Q CB -0.811 27.923 28.738 -0.006 0.000 0.903 72 Q HN 0.670 nan 8.270 nan 0.000 0.433 73 T N 1.751 116.305 114.554 -0.000 0.000 2.746 73 T HA -0.078 4.286 4.350 0.023 0.000 0.267 73 T C 2.059 176.779 174.700 0.033 0.000 1.039 73 T CA 0.796 62.899 62.100 0.004 0.000 1.142 73 T CB -0.164 68.691 68.868 -0.022 0.000 0.866 73 T HN 0.149 nan 8.240 nan 0.000 0.444 74 L N 0.530 121.768 121.223 0.025 0.000 2.056 74 L HA -0.016 4.337 4.340 0.023 0.000 0.207 74 L C 2.994 179.902 176.870 0.064 0.000 1.078 74 L CA 1.060 55.943 54.840 0.072 0.000 0.749 74 L CB -0.574 41.509 42.059 0.041 0.000 0.901 74 L HN 0.231 nan 8.230 nan 0.000 0.433 75 A N 0.155 122.977 122.820 0.003 0.000 1.902 75 A HA -0.264 4.070 4.320 0.023 0.000 0.217 75 A C 2.393 179.959 177.584 -0.029 0.000 1.181 75 A CA 2.017 54.029 52.037 -0.042 0.000 0.623 75 A CB -0.490 18.483 19.000 -0.045 0.000 0.818 75 A HN 0.355 nan 8.150 nan 0.000 0.443 76 K N -1.786 118.622 120.400 0.014 0.000 2.097 76 K HA -0.226 4.108 4.320 0.023 0.000 0.206 76 K C 1.893 178.526 176.600 0.056 0.000 1.049 76 K CA 1.782 58.085 56.287 0.026 0.000 0.933 76 K CB -0.339 32.183 32.500 0.038 0.000 0.717 76 K HN 0.639 nan 8.250 nan 0.000 0.442 77 W N 1.261 122.489 121.300 -0.120 0.000 2.418 77 W HA -0.130 4.529 4.660 -0.002 0.000 0.292 77 W C 1.566 177.967 176.519 -0.197 0.000 1.213 77 W CA 0.947 58.208 57.345 -0.141 0.000 1.283 77 W CB -0.277 29.095 29.460 -0.146 0.000 1.119 77 W HN -0.174 nan 8.180 nan 0.000 0.542 78 V N 1.466 121.175 119.914 -0.342 0.000 2.343 78 V HA -0.327 3.807 4.120 0.023 0.000 0.247 78 V C 2.332 178.213 176.094 -0.355 0.000 1.051 78 V CA 2.039 63.965 62.300 -0.622 0.000 1.036 78 V CB -1.019 30.443 31.823 -0.601 0.000 0.654 78 V HN 0.218 nan 8.190 nan 0.000 0.451 79 L N 0.847 121.958 121.223 -0.187 0.000 2.362 79 L HA -0.095 4.259 4.340 0.023 0.000 0.219 79 L C 2.369 179.174 176.870 -0.108 0.000 1.134 79 L CA 1.478 56.266 54.840 -0.088 0.000 0.807 79 L CB -0.513 41.530 42.059 -0.026 0.000 0.927 79 L HN 0.543 nan 8.230 nan 0.000 0.447 80 S N -1.704 113.894 115.700 -0.170 0.000 2.603 80 S HA -0.036 4.447 4.470 0.023 0.000 0.220 80 S C 1.444 175.930 174.600 -0.190 0.000 0.967 80 S CA -0.108 58.009 58.200 -0.140 0.000 0.920 80 S CB -0.019 63.123 63.200 -0.096 0.000 0.773 80 S HN 0.352 nan 8.310 nan 0.000 0.529 81 Q N 1.229 120.866 119.800 -0.272 0.000 2.329 81 Q HA 0.314 4.668 4.340 0.023 0.000 0.208 81 Q C 0.247 176.169 176.000 -0.131 0.000 0.934 81 Q CA 0.414 56.069 55.803 -0.247 0.000 0.951 81 Q CB -0.107 28.431 28.738 -0.333 0.000 1.017 81 Q HN 0.666 nan 8.270 nan 0.000 0.490 82 K N 0.000 120.345 120.400 -0.091 0.000 2.780 82 K HA 0.000 4.334 4.320 0.023 0.000 0.191 82 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 82 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543