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 2rcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIMQVEKTL VSTNRIADMG HKPLLVVWEK PGAPRQVAVD AIGCIPGDWV DATA SEQUENCE LCVGSSAARE AAGSKSYPSD LTIIGIIDQW NG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.538 121.959 120.400 0.035 0.000 2.156 2 K HA 0.760 5.044 4.320 -0.060 0.000 0.254 2 K C -1.057 175.587 176.600 0.073 0.000 0.950 2 K CA -0.456 55.861 56.287 0.051 0.000 0.849 2 K CB 1.575 34.110 32.500 0.059 0.000 1.100 2 K HN 0.689 nan 8.250 nan 0.000 0.434 3 I N 3.336 123.963 120.570 0.095 0.000 2.315 3 I HA 0.312 4.446 4.170 -0.060 0.000 0.291 3 I C 0.206 176.480 176.117 0.262 0.000 1.006 3 I CA -0.069 61.327 61.300 0.160 0.000 1.265 3 I CB 0.552 38.617 38.000 0.109 0.000 1.387 3 I HN 0.289 nan 8.210 nan 0.000 0.475 4 M N 5.137 124.913 119.600 0.292 0.000 2.631 4 M HA 0.424 4.868 4.480 -0.060 0.000 0.288 4 M C -0.945 175.394 176.300 0.066 0.000 1.260 4 M CA -0.710 54.730 55.300 0.234 0.000 0.842 4 M CB 2.707 35.383 32.600 0.126 0.000 1.743 4 M HN 0.466 nan 8.290 nan 0.000 0.461 5 Q N 1.025 120.697 119.800 -0.213 0.000 2.309 5 Q HA 0.581 4.885 4.340 -0.060 0.000 0.264 5 Q C -1.576 174.252 176.000 -0.286 0.000 1.008 5 Q CA -0.705 54.738 55.803 -0.601 0.000 0.853 5 Q CB 2.332 30.370 28.738 -1.165 0.000 1.314 5 Q HN 0.601 nan 8.270 nan 0.000 0.448 6 V N 4.247 123.984 119.914 -0.295 0.000 2.439 6 V HA -0.007 4.077 4.120 -0.060 0.000 0.271 6 V C 0.997 176.922 176.094 -0.281 0.000 1.040 6 V CA 0.388 62.539 62.300 -0.248 0.000 1.002 6 V CB 0.999 32.720 31.823 -0.170 0.000 1.000 6 V HN 0.939 nan 8.190 nan 0.000 0.477 7 E N 4.785 124.728 120.200 -0.428 0.000 2.057 7 E HA 0.041 4.356 4.350 -0.060 0.000 0.190 7 E C 0.529 176.959 176.600 -0.283 0.000 0.969 7 E CA 0.773 56.895 56.400 -0.462 0.000 0.812 7 E CB 0.466 29.581 29.700 -0.974 0.000 0.777 7 E HN 0.826 nan 8.360 nan 0.000 0.455 8 K N -1.174 119.064 120.400 -0.270 0.000 2.615 8 K HA 0.300 4.585 4.320 -0.060 0.000 0.291 8 K C -1.249 175.264 176.600 -0.146 0.000 1.017 8 K CA -0.781 55.401 56.287 -0.175 0.000 0.882 8 K CB 1.260 33.662 32.500 -0.163 0.000 1.522 8 K HN -0.260 nan 8.250 nan 0.000 0.412 9 T N 1.634 116.128 114.554 -0.100 0.000 2.884 9 T HA 0.169 4.483 4.350 -0.060 0.000 0.298 9 T C -0.104 174.552 174.700 -0.074 0.000 0.998 9 T CA -0.635 61.419 62.100 -0.077 0.000 1.124 9 T CB 0.365 69.202 68.868 -0.051 0.000 0.931 9 T HN 0.391 nan 8.240 nan 0.000 0.531 10 L N 5.215 126.399 121.223 -0.065 0.000 2.282 10 L HA 0.308 4.612 4.340 -0.060 0.000 0.287 10 L C 0.732 177.581 176.870 -0.034 0.000 1.075 10 L CA -0.045 54.762 54.840 -0.054 0.000 0.839 10 L CB 0.479 42.507 42.059 -0.051 0.000 1.219 10 L HN 0.561 nan 8.230 nan 0.000 0.434 11 V N 3.325 123.221 119.914 -0.031 0.000 3.212 11 V HA 0.017 4.101 4.120 -0.060 0.000 0.244 11 V C 1.526 177.610 176.094 -0.017 0.000 1.151 11 V CA 0.940 63.228 62.300 -0.020 0.000 1.119 11 V CB 0.939 32.752 31.823 -0.018 0.000 0.838 11 V HN 0.886 nan 8.190 nan 0.000 0.470 12 S N 1.123 116.810 115.700 -0.021 0.000 4.117 12 S HA 0.291 4.725 4.470 -0.060 0.000 0.191 12 S C 0.123 174.714 174.600 -0.016 0.000 1.308 12 S CA 0.436 58.625 58.200 -0.018 0.000 0.906 12 S CB -0.503 62.685 63.200 -0.020 0.000 1.565 12 S HN 0.609 nan 8.310 nan 0.000 0.439 13 T N 1.313 115.859 114.554 -0.013 0.000 2.889 13 T HA 0.400 4.714 4.350 -0.060 0.000 0.315 13 T C -1.901 172.793 174.700 -0.009 0.000 1.291 13 T CA -0.793 61.299 62.100 -0.012 0.000 1.028 13 T CB 1.481 70.341 68.868 -0.013 0.000 1.235 13 T HN 0.543 nan 8.240 nan 0.000 0.491 14 N N 2.466 121.160 118.700 -0.010 0.000 2.448 14 N HA 0.435 5.139 4.740 -0.060 0.000 0.279 14 N C -0.364 175.138 175.510 -0.013 0.000 1.025 14 N CA -0.606 52.438 53.050 -0.010 0.000 0.898 14 N CB 1.748 40.230 38.487 -0.009 0.000 1.303 14 N HN 0.676 nan 8.380 nan 0.000 0.495 15 R N 2.441 122.931 120.500 -0.015 0.000 3.084 15 R HA 0.559 4.864 4.340 -0.060 0.000 0.234 15 R C -0.471 175.810 176.300 -0.030 0.000 1.433 15 R CA -0.652 55.434 56.100 -0.024 0.000 1.053 15 R CB 0.789 31.074 30.300 -0.025 0.000 1.449 15 R HN 0.293 nan 8.270 nan 0.000 0.505 16 I N 0.555 121.097 120.570 -0.045 0.000 2.662 16 I HA 0.135 4.269 4.170 -0.060 0.000 0.291 16 I C 1.329 177.409 176.117 -0.062 0.000 1.046 16 I CA 0.030 61.298 61.300 -0.053 0.000 1.361 16 I CB 1.816 39.778 38.000 -0.064 0.000 1.429 16 I HN 0.921 nan 8.210 nan 0.000 0.558 17 A N 3.973 126.761 122.820 -0.053 0.000 2.015 17 A HA -0.155 4.129 4.320 -0.060 0.000 0.219 17 A C 1.613 179.153 177.584 -0.074 0.000 1.163 17 A CA 1.480 53.489 52.037 -0.047 0.000 0.646 17 A CB -0.524 18.457 19.000 -0.031 0.000 0.806 17 A HN 0.870 nan 8.150 nan 0.000 0.448 18 D N 0.285 120.624 120.400 -0.103 0.000 2.384 18 D HA -0.098 4.506 4.640 -0.060 0.000 0.222 18 D C 0.801 176.936 176.300 -0.275 0.000 0.976 18 D CA 0.674 54.584 54.000 -0.149 0.000 0.915 18 D CB -0.497 40.217 40.800 -0.143 0.000 0.896 18 D HN 0.676 nan 8.370 nan 0.000 0.523 19 M N -0.432 119.010 119.600 -0.264 0.000 2.336 19 M HA 0.624 5.068 4.480 -0.060 0.000 0.342 19 M C 0.648 176.885 176.300 -0.104 0.000 1.128 19 M CA -0.943 54.140 55.300 -0.360 0.000 1.016 19 M CB 2.535 34.940 32.600 -0.325 0.000 1.665 19 M HN -0.234 nan 8.290 nan 0.000 0.445 20 G N 1.305 110.114 108.800 0.015 0.000 3.348 20 G HA2 0.130 4.054 3.960 -0.060 0.000 0.180 20 G HA3 0.130 4.054 3.960 -0.060 0.000 0.180 20 G C 0.668 175.636 174.900 0.114 0.000 1.915 20 G CA 0.107 45.259 45.100 0.087 0.000 0.937 20 G HN 0.968 nan 8.290 nan 0.000 0.564 21 H N -0.573 118.549 119.070 0.087 0.000 3.058 21 H HA 0.364 4.886 4.556 -0.056 0.000 0.266 21 H C 0.396 175.754 175.328 0.051 0.000 1.135 21 H CA -0.326 55.754 56.048 0.053 0.000 1.174 21 H CB 0.217 29.998 29.762 0.032 0.000 1.581 21 H HN 0.135 nan 8.280 nan 0.000 0.553 22 K N 2.962 123.209 120.400 -0.255 0.000 2.401 22 K HA 0.154 4.439 4.320 -0.060 0.000 0.278 22 K C -2.325 174.258 176.600 -0.029 0.000 1.018 22 K CA -1.478 54.705 56.287 -0.174 0.000 0.981 22 K CB 0.625 32.990 32.500 -0.225 0.000 0.933 22 K HN 0.172 nan 8.250 nan 0.000 0.477 23 P HA 0.090 nan 4.420 nan 0.000 0.275 23 P C -0.921 176.373 177.300 -0.010 0.000 1.228 23 P CA -0.085 63.014 63.100 -0.001 0.000 0.786 23 P CB 0.539 32.236 31.700 -0.006 0.000 0.927 24 L N 2.949 124.169 121.223 -0.005 0.000 2.295 24 L HA 0.473 4.777 4.340 -0.060 0.000 0.285 24 L C -0.052 176.794 176.870 -0.040 0.000 1.035 24 L CA -0.584 54.248 54.840 -0.013 0.000 0.806 24 L CB 0.630 42.688 42.059 -0.002 0.000 1.214 24 L HN 0.173 nan 8.230 nan 0.000 0.426 25 L N 3.596 124.785 121.223 -0.056 0.000 2.365 25 L HA 0.522 4.826 4.340 -0.060 0.000 0.273 25 L C -0.386 176.414 176.870 -0.116 0.000 1.000 25 L CA -1.017 53.770 54.840 -0.088 0.000 0.819 25 L CB 2.466 44.471 42.059 -0.091 0.000 1.284 25 L HN 0.231 nan 8.230 nan 0.000 0.418 26 V N 3.691 123.506 119.914 -0.165 0.000 2.455 26 V HA 0.279 4.363 4.120 -0.060 0.000 0.273 26 V C 0.187 176.089 176.094 -0.320 0.000 1.045 26 V CA -0.361 61.803 62.300 -0.227 0.000 0.976 26 V CB 1.233 32.890 31.823 -0.277 0.000 0.993 26 V HN 0.533 nan 8.190 nan 0.000 0.475 27 V N 2.498 122.254 119.914 -0.264 0.000 3.040 27 V HA 0.935 5.019 4.120 -0.060 0.000 0.312 27 V C -1.246 174.782 176.094 -0.110 0.000 1.115 27 V CA -0.779 61.376 62.300 -0.242 0.000 0.998 27 V CB 2.206 33.971 31.823 -0.098 0.000 1.042 27 V HN 0.977 nan 8.190 nan 0.000 0.433 28 W N 0.397 121.652 121.300 -0.076 0.000 3.118 28 W HA 0.747 5.374 4.660 -0.055 0.000 0.328 28 W C 0.307 176.814 176.519 -0.020 0.000 1.239 28 W CA -1.507 55.814 57.345 -0.041 0.000 1.176 28 W CB 1.143 30.581 29.460 -0.038 0.000 1.433 28 W HN 0.623 nan 8.180 nan 0.000 0.562 29 E N 0.752 121.114 120.200 0.269 0.000 2.150 29 E HA -0.112 4.202 4.350 -0.060 0.000 0.193 29 E C 0.325 177.042 176.600 0.194 0.000 0.985 29 E CA 1.695 58.222 56.400 0.212 0.000 0.814 29 E CB 0.322 30.104 29.700 0.137 0.000 0.752 29 E HN 0.419 nan 8.360 nan 0.000 0.466 30 K N -1.297 119.073 120.400 -0.050 0.000 2.615 30 K HA 0.358 4.642 4.320 -0.060 0.000 0.291 30 K C -3.172 172.811 176.600 -1.028 0.000 1.017 30 K CA -2.020 54.103 56.287 -0.273 0.000 0.882 30 K CB 1.240 33.697 32.500 -0.072 0.000 1.522 30 K HN -0.361 nan 8.250 nan 0.000 0.412 31 P HA -0.004 nan 4.420 nan 0.000 0.261 31 P C 0.573 177.309 177.300 -0.942 0.000 1.183 31 P CA 1.947 64.130 63.100 -1.527 0.000 0.761 31 P CB 0.422 31.744 31.700 -0.630 0.000 0.785 32 G N 2.037 110.269 108.800 -0.947 0.000 2.268 32 G HA2 -0.214 3.710 3.960 -0.060 0.000 0.240 32 G HA3 -0.214 3.710 3.960 -0.060 0.000 0.240 32 G C 0.508 175.305 174.900 -0.170 0.000 1.010 32 G CA 0.025 44.926 45.100 -0.332 0.000 0.618 32 G HN 0.846 nan 8.290 nan 0.000 0.516 33 A N 1.186 123.871 122.820 -0.224 0.000 2.406 33 A HA 0.638 4.922 4.320 -0.060 0.000 0.243 33 A C -1.478 176.187 177.584 0.136 0.000 1.082 33 A CA -0.307 51.712 52.037 -0.029 0.000 0.786 33 A CB -0.120 18.866 19.000 -0.023 0.000 1.029 33 A HN 0.237 nan 8.150 nan 0.000 0.495 34 P HA 0.117 nan 4.420 nan 0.000 0.264 34 P C -0.388 177.028 177.300 0.193 0.000 1.183 34 P CA 0.371 63.553 63.100 0.138 0.000 0.763 34 P CB 0.336 32.086 31.700 0.084 0.000 0.807 35 R N 2.597 123.201 120.500 0.173 0.000 2.539 35 R HA 0.299 4.603 4.340 -0.060 0.000 0.275 35 R C 0.525 176.852 176.300 0.045 0.000 1.077 35 R CA -0.160 56.003 56.100 0.106 0.000 1.097 35 R CB 0.522 30.828 30.300 0.011 0.000 1.018 35 R HN 0.553 nan 8.270 nan 0.000 0.483 36 Q N 0.497 120.303 119.800 0.011 0.000 2.587 36 Q HA 0.571 4.875 4.340 -0.060 0.000 0.293 36 Q C -1.252 174.724 176.000 -0.040 0.000 1.083 36 Q CA -1.137 54.665 55.803 -0.001 0.000 0.792 36 Q CB 2.681 31.432 28.738 0.021 0.000 1.484 36 Q HN 0.235 nan 8.270 nan 0.000 0.446 37 V N 0.442 120.339 119.914 -0.028 0.000 2.531 37 V HA 0.781 4.865 4.120 -0.060 0.000 0.301 37 V C -1.040 175.043 176.094 -0.019 0.000 1.034 37 V CA -0.629 61.648 62.300 -0.038 0.000 0.865 37 V CB 1.461 33.266 31.823 -0.031 0.000 0.995 37 V HN 0.825 nan 8.190 nan 0.000 0.424 38 A N 3.572 126.375 122.820 -0.029 0.000 2.374 38 A HA 0.846 5.130 4.320 -0.060 0.000 0.317 38 A C -0.590 176.981 177.584 -0.021 0.000 1.094 38 A CA -0.658 51.368 52.037 -0.019 0.000 0.765 38 A CB 1.983 20.967 19.000 -0.026 0.000 1.268 38 A HN 1.268 nan 8.150 nan 0.000 0.438 39 V N 1.431 121.334 119.914 -0.018 0.000 2.555 39 V HA 0.362 4.446 4.120 -0.060 0.000 0.286 39 V C -0.354 175.694 176.094 -0.078 0.000 1.044 39 V CA -0.148 62.124 62.300 -0.046 0.000 1.026 39 V CB 1.066 32.837 31.823 -0.087 0.000 0.981 39 V HN 0.843 nan 8.190 nan 0.000 0.480 40 D N 5.421 125.778 120.400 -0.073 0.000 2.393 40 D HA 0.460 5.064 4.640 -0.060 0.000 0.232 40 D C 0.625 176.872 176.300 -0.088 0.000 1.192 40 D CA 0.378 54.337 54.000 -0.067 0.000 0.882 40 D CB 1.320 42.090 40.800 -0.050 0.000 1.038 40 D HN 0.760 nan 8.370 nan 0.000 0.499 41 A N 4.422 127.188 122.820 -0.091 0.000 2.275 41 A HA 0.118 4.402 4.320 -0.060 0.000 0.212 41 A C 1.439 178.987 177.584 -0.061 0.000 1.201 41 A CA 0.043 52.021 52.037 -0.098 0.000 0.843 41 A CB -0.047 18.885 19.000 -0.112 0.000 0.873 41 A HN 0.614 nan 8.150 nan 0.000 0.492 42 I N -1.728 118.816 120.570 -0.043 0.000 3.366 42 I HA 0.256 4.390 4.170 -0.060 0.000 0.267 42 I C 1.173 177.280 176.117 -0.016 0.000 1.149 42 I CA 1.590 62.875 61.300 -0.024 0.000 1.436 42 I CB -0.654 37.337 38.000 -0.014 0.000 1.379 42 I HN 0.428 nan 8.210 nan 0.000 0.460 43 G N 2.091 110.880 108.800 -0.017 0.000 2.740 43 G HA2 -0.082 3.842 3.960 -0.060 0.000 0.267 43 G HA3 -0.082 3.842 3.960 -0.060 0.000 0.267 43 G C -0.516 174.379 174.900 -0.008 0.000 0.971 43 G CA -0.557 44.538 45.100 -0.009 0.000 1.288 43 G HN 0.232 nan 8.290 nan 0.000 0.615 44 C N 1.412 120.702 119.300 -0.016 0.000 2.486 44 C HA 0.935 5.359 4.460 -0.060 0.000 0.348 44 C C 0.866 175.841 174.990 -0.024 0.000 1.203 44 C CA -0.603 58.404 59.018 -0.018 0.000 1.911 44 C CB 1.125 28.847 27.740 -0.030 0.000 2.340 44 C HN 0.940 nan 8.230 nan 0.000 0.511 45 I N -1.301 119.254 120.570 -0.025 0.000 3.002 45 I HA 0.589 4.723 4.170 -0.060 0.000 0.310 45 I C -2.986 173.101 176.117 -0.051 0.000 1.087 45 I CA -2.666 58.616 61.300 -0.030 0.000 1.017 45 I CB 1.288 39.281 38.000 -0.012 0.000 1.226 45 I HN 0.283 nan 8.210 nan 0.000 0.443 46 P HA 0.112 nan 4.420 nan 0.000 0.261 46 P C 0.721 177.982 177.300 -0.065 0.000 1.173 46 P CA 1.422 64.475 63.100 -0.077 0.000 0.760 46 P CB 0.498 32.161 31.700 -0.061 0.000 0.783 47 G N 2.090 110.825 108.800 -0.108 0.000 2.234 47 G HA2 -0.190 3.735 3.960 -0.060 0.000 0.235 47 G HA3 -0.190 3.735 3.960 -0.060 0.000 0.235 47 G C -0.040 174.758 174.900 -0.170 0.000 0.997 47 G CA -0.348 44.685 45.100 -0.111 0.000 0.623 47 G HN 0.500 nan 8.290 nan 0.000 0.514 48 D N 0.308 120.630 120.400 -0.129 0.000 2.424 48 D HA 0.363 4.967 4.640 -0.060 0.000 0.244 48 D C 0.178 176.369 176.300 -0.182 0.000 1.134 48 D CA 0.121 54.079 54.000 -0.069 0.000 0.881 48 D CB 0.330 41.117 40.800 -0.022 0.000 1.191 48 D HN 0.327 nan 8.370 nan 0.000 0.445 49 W N 2.185 123.496 121.300 0.019 0.000 2.338 49 W HA 0.387 5.013 4.660 -0.058 0.000 0.307 49 W C 0.001 176.519 176.519 -0.002 0.000 1.167 49 W CA -0.604 56.746 57.345 0.008 0.000 1.208 49 W CB 0.854 30.299 29.460 -0.024 0.000 1.228 49 W HN 0.059 nan 8.180 nan 0.000 0.499 50 V N 2.470 122.507 119.914 0.205 0.000 2.876 50 V HA 0.616 4.700 4.120 -0.060 0.000 0.312 50 V C -1.201 174.958 176.094 0.107 0.000 1.085 50 V CA -1.549 60.816 62.300 0.108 0.000 0.945 50 V CB 1.590 33.434 31.823 0.035 0.000 1.017 50 V HN 0.344 nan 8.190 nan 0.000 0.428 51 L N 3.745 125.008 121.223 0.067 0.000 2.265 51 L HA 0.721 5.025 4.340 -0.060 0.000 0.288 51 L C -0.317 176.572 176.870 0.032 0.000 1.058 51 L CA 0.422 55.292 54.840 0.050 0.000 0.809 51 L CB 0.432 42.510 42.059 0.031 0.000 1.179 51 L HN 0.974 nan 8.230 nan 0.000 0.429 52 C N 4.413 123.734 119.300 0.034 0.000 2.379 52 C HA 0.661 5.085 4.460 -0.060 0.000 0.323 52 C C -0.054 174.946 174.990 0.016 0.000 1.262 52 C CA -1.007 58.023 59.018 0.021 0.000 1.581 52 C CB 1.324 29.081 27.740 0.028 0.000 2.221 52 C HN 0.644 nan 8.230 nan 0.000 0.497 53 V N 3.750 123.668 119.914 0.006 0.000 2.581 53 V HA 0.891 4.975 4.120 -0.060 0.000 0.303 53 V C 0.459 176.557 176.094 0.007 0.000 1.041 53 V CA 0.506 62.809 62.300 0.005 0.000 0.907 53 V CB 1.757 33.579 31.823 -0.001 0.000 0.994 53 V HN 1.083 nan 8.190 nan 0.000 0.442 54 G N 2.825 111.632 108.800 0.011 0.000 3.008 54 G HA2 0.570 4.494 3.960 -0.060 0.000 0.181 54 G HA3 0.570 4.494 3.960 -0.060 0.000 0.181 54 G C 0.209 175.116 174.900 0.013 0.000 1.309 54 G CA 0.250 45.358 45.100 0.014 0.000 1.009 54 G HN 1.513 nan 8.290 nan 0.000 0.584 55 S N -2.417 113.292 115.700 0.015 0.000 3.245 55 S HA -0.260 4.175 4.470 -0.060 0.000 0.631 55 S C 1.939 176.548 174.600 0.016 0.000 2.821 55 S CA 1.173 59.381 58.200 0.014 0.000 3.266 55 S CB -1.436 61.770 63.200 0.011 0.000 0.314 55 S HN 1.048 nan 8.310 nan 0.000 1.621 56 S N 0.890 116.599 115.700 0.014 0.000 2.402 56 S HA 0.071 4.505 4.470 -0.060 0.000 0.229 56 S C 2.147 176.755 174.600 0.014 0.000 1.021 56 S CA 1.560 59.770 58.200 0.016 0.000 0.974 56 S CB -0.780 62.427 63.200 0.013 0.000 0.800 56 S HN 1.067 nan 8.310 nan 0.000 0.484 57 A N 1.610 124.435 122.820 0.008 0.000 1.978 57 A HA -0.007 4.277 4.320 -0.060 0.000 0.220 57 A C 2.316 179.899 177.584 -0.002 0.000 1.170 57 A CA 1.708 53.746 52.037 0.002 0.000 0.636 57 A CB -0.998 18.002 19.000 0.000 0.000 0.810 57 A HN 0.527 nan 8.150 nan 0.000 0.448 58 A N -0.180 122.642 122.820 0.004 0.000 1.978 58 A HA -0.203 4.081 4.320 -0.060 0.000 0.220 58 A C 2.239 179.824 177.584 0.001 0.000 1.170 58 A CA 1.628 53.664 52.037 -0.000 0.000 0.636 58 A CB -0.424 18.585 19.000 0.016 0.000 0.810 58 A HN 0.630 nan 8.150 nan 0.000 0.448 59 R N -0.974 119.544 120.500 0.030 0.000 2.055 59 R HA -0.084 4.220 4.340 -0.060 0.000 0.228 59 R C 2.307 178.620 176.300 0.022 0.000 1.143 59 R CA 1.426 57.568 56.100 0.069 0.000 0.945 59 R CB -0.428 29.920 30.300 0.080 0.000 0.841 59 R HN 0.695 nan 8.270 nan 0.000 0.429 60 E N 0.743 120.948 120.200 0.007 0.000 2.153 60 E HA -0.146 4.168 4.350 -0.060 0.000 0.194 60 E C 1.885 178.456 176.600 -0.048 0.000 0.988 60 E CA 0.932 57.326 56.400 -0.011 0.000 0.811 60 E CB 0.027 29.726 29.700 -0.003 0.000 0.746 60 E HN 0.380 nan 8.360 nan 0.000 0.466 61 A N 0.875 123.662 122.820 -0.057 0.000 1.972 61 A HA -0.079 4.205 4.320 -0.060 0.000 0.219 61 A C 2.275 179.770 177.584 -0.148 0.000 1.169 61 A CA 1.531 53.521 52.037 -0.080 0.000 0.635 61 A CB -0.524 18.439 19.000 -0.061 0.000 0.810 61 A HN 0.362 nan 8.150 nan 0.000 0.446 62 A N -2.181 120.501 122.820 -0.230 0.000 2.206 62 A HA 0.400 4.684 4.320 -0.060 0.000 0.211 62 A C 1.704 179.005 177.584 -0.473 0.000 1.158 62 A CA 1.431 53.175 52.037 -0.488 0.000 0.761 62 A CB -0.613 17.850 19.000 -0.895 0.000 0.801 62 A HN 1.761 nan 8.150 nan 0.000 0.473 63 G N -2.526 106.139 108.800 -0.225 0.000 2.260 63 G HA2 0.035 3.959 3.960 -0.060 0.000 0.179 63 G HA3 0.035 3.959 3.960 -0.060 0.000 0.179 63 G C 0.108 174.994 174.900 -0.024 0.000 1.002 63 G CA 0.421 45.450 45.100 -0.118 0.000 0.677 63 G HN 1.490 nan 8.290 nan 0.000 0.486 64 S N -0.874 114.836 115.700 0.017 0.000 2.542 64 S HA 0.532 4.967 4.470 -0.060 0.000 0.276 64 S C 0.741 175.385 174.600 0.074 0.000 1.148 64 S CA 0.069 58.307 58.200 0.064 0.000 0.886 64 S CB 1.219 64.486 63.200 0.111 0.000 1.109 64 S HN 0.163 nan 8.310 nan 0.000 0.458 65 K N 1.503 121.932 120.400 0.049 0.000 2.360 65 K HA 0.010 4.294 4.320 -0.060 0.000 0.201 65 K C 0.969 177.601 176.600 0.053 0.000 1.046 65 K CA 1.096 57.409 56.287 0.044 0.000 0.945 65 K CB -0.105 32.411 32.500 0.026 0.000 0.750 65 K HN 0.472 nan 8.250 nan 0.000 0.464 66 S N -0.044 115.694 115.700 0.063 0.000 2.556 66 S HA 0.020 4.454 4.470 -0.060 0.000 0.216 66 S C -0.012 174.620 174.600 0.054 0.000 0.970 66 S CA -0.427 57.799 58.200 0.045 0.000 0.912 66 S CB -0.118 63.096 63.200 0.024 0.000 0.790 66 S HN 0.242 nan 8.310 nan 0.000 0.504 67 Y N 4.837 125.129 120.300 -0.014 0.000 2.442 67 Y HA 0.217 4.760 4.550 -0.012 0.000 0.330 67 Y C -2.375 173.515 175.900 -0.017 0.000 1.129 67 Y CA -2.230 55.859 58.100 -0.019 0.000 1.365 67 Y CB 0.634 39.078 38.460 -0.027 0.000 1.233 67 Y HN 0.023 nan 8.280 nan 0.000 0.529 68 P HA 0.050 nan 4.420 nan 0.000 0.237 68 P C -1.025 176.306 177.300 0.051 0.000 1.788 68 P CA 0.166 63.188 63.100 -0.130 0.000 1.061 68 P CB 0.309 31.869 31.700 -0.232 0.000 1.967 69 S N 1.990 117.822 115.700 0.221 0.000 2.547 69 S HA 0.431 4.865 4.470 -0.060 0.000 0.281 69 S C 0.123 174.782 174.600 0.099 0.000 1.118 69 S CA -0.621 57.697 58.200 0.197 0.000 0.947 69 S CB 1.157 64.515 63.200 0.264 0.000 1.053 69 S HN 0.257 nan 8.310 nan 0.000 0.482 70 D N 3.335 123.772 120.400 0.061 0.000 2.469 70 D HA 0.274 4.878 4.640 -0.060 0.000 0.215 70 D C -0.254 176.063 176.300 0.028 0.000 1.154 70 D CA -0.061 53.962 54.000 0.038 0.000 0.832 70 D CB 0.163 40.979 40.800 0.028 0.000 1.008 70 D HN 0.273 nan 8.370 nan 0.000 0.506 71 L N 0.365 121.605 121.223 0.029 0.000 2.580 71 L HA 0.484 4.788 4.340 -0.060 0.000 0.266 71 L C -1.609 175.262 176.870 0.002 0.000 0.955 71 L CA 0.174 55.023 54.840 0.015 0.000 0.886 71 L CB 2.232 44.299 42.059 0.014 0.000 1.263 71 L HN -0.108 nan 8.230 nan 0.000 0.406 72 T N 5.598 120.144 114.554 -0.013 0.000 2.881 72 T HA 0.577 4.891 4.350 -0.060 0.000 0.290 72 T C -0.180 174.500 174.700 -0.033 0.000 1.000 72 T CA -0.305 61.770 62.100 -0.040 0.000 0.978 72 T CB 1.436 70.263 68.868 -0.070 0.000 0.997 72 T HN 0.370 nan 8.240 nan 0.000 0.443 73 I N 4.294 124.840 120.570 -0.039 0.000 2.436 73 I HA 0.188 4.322 4.170 -0.060 0.000 0.289 73 I C 1.330 177.428 176.117 -0.032 0.000 1.083 73 I CA 0.120 61.404 61.300 -0.027 0.000 1.372 73 I CB 0.460 38.442 38.000 -0.029 0.000 1.408 73 I HN 0.697 nan 8.210 nan 0.000 0.516 74 I N 2.579 123.138 120.570 -0.019 0.000 4.082 74 I HA 0.573 4.707 4.170 -0.060 0.000 0.337 74 I C 0.643 176.754 176.117 -0.009 0.000 1.352 74 I CA -0.178 61.109 61.300 -0.021 0.000 1.097 74 I CB 0.462 38.450 38.000 -0.019 0.000 1.048 74 I HN 0.514 nan 8.210 nan 0.000 0.393 75 G N 1.414 110.215 108.800 0.001 0.000 2.667 75 G HA2 0.593 4.518 3.960 -0.060 0.000 0.294 75 G HA3 0.593 4.518 3.960 -0.060 0.000 0.294 75 G C -1.526 173.388 174.900 0.024 0.000 1.467 75 G CA -0.626 44.481 45.100 0.010 0.000 0.852 75 G HN 0.080 nan 8.290 nan 0.000 0.521 76 I N 1.293 121.881 120.570 0.029 0.000 2.331 76 I HA 0.338 4.472 4.170 -0.060 0.000 0.292 76 I C 0.057 176.208 176.117 0.056 0.000 0.998 76 I CA -0.615 60.715 61.300 0.049 0.000 1.267 76 I CB 1.577 39.604 38.000 0.045 0.000 1.386 76 I HN 0.228 nan 8.210 nan 0.000 0.476 77 I N 5.665 126.284 120.570 0.082 0.000 2.416 77 I HA 0.059 4.193 4.170 -0.060 0.000 0.288 77 I C -0.147 175.993 176.117 0.038 0.000 1.051 77 I CA -0.230 61.102 61.300 0.053 0.000 1.375 77 I CB 0.445 38.480 38.000 0.058 0.000 1.407 77 I HN 0.443 nan 8.210 nan 0.000 0.516 78 D N 7.349 127.751 120.400 0.004 0.000 2.393 78 D HA 0.073 4.677 4.640 -0.060 0.000 0.232 78 D C 0.820 177.059 176.300 -0.103 0.000 1.192 78 D CA -0.030 53.970 54.000 -0.000 0.000 0.882 78 D CB 1.293 42.109 40.800 0.027 0.000 1.038 78 D HN 0.561 nan 8.370 nan 0.000 0.499 79 Q N 1.123 120.788 119.800 -0.225 0.000 2.096 79 Q HA -0.170 4.134 4.340 -0.060 0.000 0.204 79 Q C 1.060 176.657 176.000 -0.672 0.000 0.982 79 Q CA 1.789 57.216 55.803 -0.626 0.000 0.850 79 Q CB 0.130 28.254 28.738 -1.025 0.000 0.901 79 Q HN 0.640 nan 8.270 nan 0.000 0.422 80 W N -0.354 120.938 121.300 -0.013 0.000 2.901 80 W HA 0.203 4.828 4.660 -0.059 0.000 0.281 80 W C 0.033 176.547 176.519 -0.007 0.000 1.167 80 W CA -0.954 56.383 57.345 -0.012 0.000 1.506 80 W CB 0.355 29.814 29.460 -0.002 0.000 0.985 80 W HN -0.134 nan 8.180 nan 0.000 0.590 81 N N 1.322 120.124 118.700 0.169 0.000 2.483 81 N HA 0.346 5.051 4.740 -0.060 0.000 0.264 81 N C 0.211 175.756 175.510 0.057 0.000 1.197 81 N CA 0.704 53.816 53.050 0.103 0.000 0.927 81 N CB 1.126 39.659 38.487 0.076 0.000 1.065 81 N HN 0.067 nan 8.380 nan 0.000 0.461 82 G N 0.000 108.832 108.800 0.053 0.000 5.446 82 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 82 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 82 G CA 0.000 45.119 45.100 0.031 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925