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 1d3b_1_G DATA FIRST_RESID 3 DATA SEQUENCE IGVPIKVLHE AEGHIVTCET NTGEVYRGKL IEAEDNMNCQ MSNITVTYRD DATA SEQUENCE GRVAQLEQVY IRGCKIRFLI LPD 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 3 I HA 0.000 nan 4.170 nan 0.000 0.000 3 I C 0.000 176.117 176.117 0.000 0.000 0.000 3 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 3 I CB 0.000 37.996 38.000 -0.007 0.000 0.000 4 G N 0.311 109.112 108.800 0.001 0.000 2.359 4 G HA2 0.404 4.364 3.960 0.000 0.000 0.314 4 G HA3 0.404 4.364 3.960 0.000 0.000 0.314 4 G C -1.777 173.124 174.900 0.001 0.000 1.364 4 G CA -0.201 44.902 45.100 0.004 0.000 0.978 4 G HN 0.268 nan 8.290 nan 0.000 0.615 5 V N 2.166 122.081 119.914 0.002 0.000 2.539 5 V HA 0.449 4.569 4.120 0.000 0.000 0.292 5 V C -0.805 175.281 176.094 -0.013 0.000 1.045 5 V CA -1.098 61.201 62.300 -0.003 0.000 0.945 5 V CB 1.960 33.786 31.823 0.004 0.000 0.993 5 V HN 0.629 nan 8.190 nan 0.000 0.464 6 P HA -0.218 nan 4.420 nan 0.000 0.217 6 P C 1.662 178.927 177.300 -0.059 0.000 1.158 6 P CA 1.364 64.445 63.100 -0.031 0.000 0.887 6 P CB 0.163 31.847 31.700 -0.027 0.000 0.792 7 I N -0.676 119.846 120.570 -0.080 0.000 2.361 7 I HA -0.227 3.943 4.170 0.000 0.000 0.251 7 I C 1.885 177.891 176.117 -0.186 0.000 1.133 7 I CA 1.745 62.940 61.300 -0.174 0.000 1.413 7 I CB -0.491 37.412 38.000 -0.162 0.000 1.073 7 I HN -0.172 nan 8.210 nan 0.000 0.424 8 K N -0.594 119.784 120.400 -0.037 0.000 2.097 8 K HA -0.066 4.254 4.320 0.000 0.000 0.205 8 K C 2.012 178.633 176.600 0.035 0.000 1.050 8 K CA 1.461 57.778 56.287 0.050 0.000 0.938 8 K CB -0.182 32.355 32.500 0.062 0.000 0.718 8 K HN 0.232 nan 8.250 nan 0.000 0.442 9 V N 1.628 121.539 119.914 -0.004 0.000 2.358 9 V HA -0.223 3.897 4.120 0.000 0.000 0.246 9 V C 2.141 178.232 176.094 -0.005 0.000 1.047 9 V CA 1.288 63.586 62.300 -0.002 0.000 1.035 9 V CB -0.375 31.440 31.823 -0.013 0.000 0.658 9 V HN 0.249 nan 8.190 nan 0.000 0.452 10 L N -0.262 120.933 121.223 -0.046 0.000 2.012 10 L HA -0.191 4.149 4.340 0.000 0.000 0.210 10 L C 2.488 179.363 176.870 0.008 0.000 1.073 10 L CA 2.081 56.889 54.840 -0.055 0.000 0.748 10 L CB -1.060 40.918 42.059 -0.135 0.000 0.891 10 L HN 0.353 nan 8.230 nan 0.000 0.431 11 H N 0.314 119.398 119.070 0.023 0.000 2.387 11 H HA -0.114 4.442 4.556 0.000 0.000 0.299 11 H C 2.054 177.408 175.328 0.043 0.000 1.099 11 H CA 1.726 57.792 56.048 0.031 0.000 1.315 11 H CB -0.113 29.663 29.762 0.025 0.000 1.380 11 H HN 0.563 nan 8.280 nan 0.000 0.513 12 E N -0.041 120.252 120.200 0.155 0.000 2.409 12 E HA 0.006 4.356 4.350 0.000 0.000 0.198 12 E C 1.880 178.544 176.600 0.105 0.000 1.024 12 E CA 0.492 56.955 56.400 0.105 0.000 0.861 12 E CB 0.176 29.906 29.700 0.050 0.000 0.788 12 E HN 0.372 nan 8.360 nan 0.000 0.521 13 A N 1.158 124.042 122.820 0.107 0.000 2.178 13 A HA -0.019 4.301 4.320 0.000 0.000 0.211 13 A C 0.542 178.280 177.584 0.257 0.000 1.157 13 A CA -0.107 52.008 52.037 0.130 0.000 0.780 13 A CB 0.028 19.064 19.000 0.060 0.000 0.828 13 A HN 0.104 nan 8.150 nan 0.000 0.476 14 E N -0.506 119.815 120.200 0.202 0.000 2.480 14 E HA 0.316 4.666 4.350 0.000 0.000 0.258 14 E C 1.071 177.743 176.600 0.121 0.000 0.984 14 E CA 0.618 57.106 56.400 0.148 0.000 0.930 14 E CB 0.113 29.885 29.700 0.121 0.000 0.936 14 E HN 0.579 nan 8.360 nan 0.000 0.466 15 G N 2.932 111.750 108.800 0.029 0.000 2.194 15 G HA2 -0.213 3.748 3.960 0.000 0.000 0.236 15 G HA3 -0.213 3.748 3.960 0.000 0.000 0.236 15 G C 0.029 174.763 174.900 -0.277 0.000 0.987 15 G CA -0.247 44.779 45.100 -0.123 0.000 0.635 15 G HN 0.681 nan 8.290 nan 0.000 0.520 16 H N -0.574 118.512 119.070 0.027 0.000 2.710 16 H HA 0.548 5.104 4.556 0.000 0.000 0.361 16 H C 0.322 175.666 175.328 0.026 0.000 1.175 16 H CA -0.753 55.309 56.048 0.024 0.000 1.206 16 H CB 1.630 31.407 29.762 0.024 0.000 1.750 16 H HN 0.121 nan 8.280 nan 0.000 0.553 17 I N 2.439 123.102 120.570 0.154 0.000 2.496 17 I HA 0.050 4.220 4.170 0.000 0.000 0.285 17 I C 0.414 176.587 176.117 0.093 0.000 1.080 17 I CA -0.045 61.312 61.300 0.095 0.000 1.404 17 I CB 0.555 38.597 38.000 0.071 0.000 1.403 17 I HN 0.202 nan 8.210 nan 0.000 0.539 18 V N 1.972 121.931 119.914 0.074 0.000 3.040 18 V HA 0.633 4.753 4.120 0.000 0.000 0.312 18 V C -0.324 175.806 176.094 0.060 0.000 1.115 18 V CA -0.520 61.820 62.300 0.067 0.000 0.998 18 V CB 1.945 33.805 31.823 0.062 0.000 1.042 18 V HN 0.625 nan 8.190 nan 0.000 0.433 19 T N 2.160 116.754 114.554 0.065 0.000 2.779 19 T HA 0.471 4.821 4.350 0.000 0.000 0.280 19 T C -0.624 174.098 174.700 0.036 0.000 0.987 19 T CA -0.170 61.965 62.100 0.058 0.000 0.966 19 T CB 0.933 69.849 68.868 0.079 0.000 0.933 19 T HN 1.094 nan 8.240 nan 0.000 0.442 20 C N 4.537 123.840 119.300 0.005 0.000 2.301 20 C HA 0.577 5.037 4.460 0.000 0.000 0.323 20 C C 0.084 174.991 174.990 -0.138 0.000 1.265 20 C CA -0.653 58.330 59.018 -0.058 0.000 1.503 20 C CB -0.594 27.130 27.740 -0.027 0.000 2.195 20 C HN 1.025 nan 8.230 nan 0.000 0.477 21 E N 4.102 124.055 120.200 -0.411 0.000 2.133 21 E HA 0.472 4.822 4.350 0.000 0.000 0.274 21 E C 0.355 176.747 176.600 -0.347 0.000 0.930 21 E CA -0.189 55.910 56.400 -0.501 0.000 0.770 21 E CB 1.247 30.338 29.700 -1.015 0.000 1.104 21 E HN 0.847 nan 8.360 nan 0.000 0.403 22 T N 1.997 116.463 114.554 -0.147 0.000 2.849 22 T HA 0.164 4.514 4.350 0.000 0.000 0.284 22 T C 0.995 175.651 174.700 -0.074 0.000 1.004 22 T CA -0.719 61.334 62.100 -0.079 0.000 1.021 22 T CB 0.873 69.753 68.868 0.020 0.000 1.013 22 T HN 0.414 nan 8.240 nan 0.000 0.527 23 N N 0.691 119.366 118.700 -0.042 0.000 2.443 23 N HA -0.044 4.696 4.740 0.000 0.000 0.184 23 N C 1.467 176.975 175.510 -0.002 0.000 1.037 23 N CA 1.397 54.436 53.050 -0.018 0.000 0.896 23 N CB -0.347 38.133 38.487 -0.011 0.000 0.959 23 N HN 0.902 nan 8.380 nan 0.000 0.442 24 T N -3.948 110.610 114.554 0.006 0.000 3.176 24 T HA 0.415 4.765 4.350 0.000 0.000 0.263 24 T C 1.118 175.831 174.700 0.021 0.000 1.021 24 T CA 0.081 62.193 62.100 0.020 0.000 0.905 24 T CB 0.394 69.282 68.868 0.033 0.000 1.057 24 T HN 0.180 nan 8.240 nan 0.000 0.558 25 G N 1.199 109.999 108.800 0.001 0.000 2.143 25 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 25 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 25 G C -0.272 174.615 174.900 -0.022 0.000 0.991 25 G CA -0.126 44.968 45.100 -0.011 0.000 0.689 25 G HN 0.601 nan 8.290 nan 0.000 0.522 26 E N -0.840 119.358 120.200 -0.004 0.000 2.349 26 E HA 0.590 4.940 4.350 0.000 0.000 0.265 26 E C 0.207 176.733 176.600 -0.122 0.000 1.064 26 E CA -0.378 55.983 56.400 -0.066 0.000 0.886 26 E CB 1.818 31.535 29.700 0.030 0.000 1.036 26 E HN 0.222 nan 8.360 nan 0.000 0.413 27 V N 3.409 123.161 119.914 -0.270 0.000 2.407 27 V HA 0.285 4.405 4.120 0.000 0.000 0.291 27 V C -1.279 174.617 176.094 -0.329 0.000 1.018 27 V CA -0.768 61.407 62.300 -0.209 0.000 0.842 27 V CB 0.408 32.136 31.823 -0.157 0.000 0.996 27 V HN 0.570 nan 8.190 nan 0.000 0.426 28 Y N 4.049 124.265 120.300 -0.140 0.000 2.334 28 Y HA 0.663 5.214 4.550 0.000 0.000 0.336 28 Y C 0.327 176.181 175.900 -0.077 0.000 0.960 28 Y CA -0.540 57.490 58.100 -0.115 0.000 1.164 28 Y CB 1.596 39.999 38.460 -0.095 0.000 1.155 28 Y HN 0.547 nan 8.280 nan 0.000 0.478 29 R N 2.316 122.843 120.500 0.045 0.000 2.480 29 R HA 0.814 5.155 4.340 0.000 0.000 0.306 29 R C -0.512 175.814 176.300 0.044 0.000 0.958 29 R CA -0.348 55.774 56.100 0.037 0.000 0.861 29 R CB 1.195 31.498 30.300 0.004 0.000 1.171 29 R HN 0.899 nan 8.270 nan 0.000 0.445 30 G N 2.403 111.234 108.800 0.052 0.000 2.325 30 G HA2 0.076 4.036 3.960 0.000 0.000 0.295 30 G HA3 0.076 4.036 3.960 0.000 0.000 0.295 30 G C -1.784 173.145 174.900 0.049 0.000 1.274 30 G CA -0.952 44.176 45.100 0.047 0.000 0.857 30 G HN 0.489 nan 8.290 nan 0.000 0.499 31 K N 0.185 120.610 120.400 0.042 0.000 2.297 31 K HA 0.482 4.802 4.320 0.000 0.000 0.286 31 K C -0.415 176.211 176.600 0.044 0.000 1.053 31 K CA -0.610 55.701 56.287 0.039 0.000 0.940 31 K CB 0.913 33.425 32.500 0.019 0.000 1.019 31 K HN 0.427 nan 8.250 nan 0.000 0.475 32 L N 6.963 128.219 121.223 0.056 0.000 2.315 32 L HA 0.105 4.445 4.340 0.000 0.000 0.283 32 L C 0.490 177.393 176.870 0.055 0.000 1.089 32 L CA 0.181 55.057 54.840 0.059 0.000 0.833 32 L CB 0.515 42.620 42.059 0.077 0.000 1.170 32 L HN 0.781 nan 8.230 nan 0.000 0.442 33 I N 2.920 123.521 120.570 0.052 0.000 2.628 33 I HA 0.186 4.356 4.170 0.000 0.000 0.255 33 I C 0.712 176.864 176.117 0.058 0.000 1.119 33 I CA 0.752 62.078 61.300 0.043 0.000 1.448 33 I CB -0.639 37.383 38.000 0.037 0.000 1.133 33 I HN 0.778 nan 8.210 nan 0.000 0.438 34 E N 0.485 120.732 120.200 0.078 0.000 2.354 34 E HA 0.566 4.916 4.350 0.000 0.000 0.283 34 E C -1.747 174.929 176.600 0.128 0.000 0.938 34 E CA -0.569 55.892 56.400 0.102 0.000 0.777 34 E CB 2.465 32.214 29.700 0.082 0.000 1.222 34 E HN 0.028 nan 8.360 nan 0.000 0.423 35 A N 3.805 126.732 122.820 0.179 0.000 2.317 35 A HA 0.537 4.857 4.320 0.000 0.000 0.327 35 A C -0.348 177.363 177.584 0.211 0.000 1.178 35 A CA -0.572 51.545 52.037 0.133 0.000 0.817 35 A CB 1.021 20.043 19.000 0.037 0.000 1.189 35 A HN 0.701 nan 8.150 nan 0.000 0.489 36 E N 0.609 120.890 120.200 0.135 0.000 2.359 36 E HA 0.155 4.505 4.350 0.000 0.000 0.255 36 E C -0.298 176.361 176.600 0.099 0.000 1.191 36 E CA -0.719 55.770 56.400 0.148 0.000 0.952 36 E CB 0.603 30.378 29.700 0.124 0.000 1.152 36 E HN 0.632 nan 8.360 nan 0.000 0.496 37 D N 0.625 121.085 120.400 0.100 0.000 2.310 37 D HA -0.125 4.515 4.640 0.000 0.000 0.212 37 D C 1.035 177.337 176.300 0.003 0.000 0.965 37 D CA 0.797 54.830 54.000 0.055 0.000 0.879 37 D CB -0.187 40.655 40.800 0.071 0.000 0.921 37 D HN 0.346 nan 8.370 nan 0.000 0.510 38 N N 0.087 118.790 118.700 0.004 0.000 2.336 38 N HA -0.030 4.710 4.740 0.000 0.000 0.189 38 N C 0.716 176.200 175.510 -0.044 0.000 1.113 38 N CA 0.059 53.099 53.050 -0.016 0.000 0.858 38 N CB -0.129 38.355 38.487 -0.005 0.000 0.970 38 N HN 0.069 nan 8.380 nan 0.000 0.471 39 M N -2.044 117.523 119.600 -0.055 0.000 2.976 39 M HA -0.201 4.279 4.480 0.000 0.000 0.209 39 M C -1.132 175.106 176.300 -0.104 0.000 0.579 39 M CA 0.235 55.487 55.300 -0.079 0.000 0.783 39 M CB -1.917 30.636 32.600 -0.079 0.000 2.807 39 M HN 0.073 nan 8.290 nan 0.000 0.362 40 N N 1.027 119.658 118.700 -0.115 0.000 2.468 40 N HA 0.308 5.048 4.740 0.000 0.000 0.265 40 N C -0.469 174.939 175.510 -0.170 0.000 1.199 40 N CA 0.192 53.088 53.050 -0.257 0.000 0.928 40 N CB 0.613 38.922 38.487 -0.297 0.000 1.059 40 N HN 0.255 nan 8.380 nan 0.000 0.467 41 C N 2.137 121.299 119.300 -0.230 0.000 2.379 41 C HA 0.356 4.816 4.460 0.000 0.000 0.323 41 C C -0.015 174.987 174.990 0.019 0.000 1.262 41 C CA -0.924 58.053 59.018 -0.068 0.000 1.581 41 C CB 1.147 28.842 27.740 -0.076 0.000 2.221 41 C HN 0.483 nan 8.230 nan 0.000 0.497 42 Q N 3.102 122.983 119.800 0.136 0.000 2.278 42 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 42 Q C -0.654 175.393 176.000 0.079 0.000 0.928 42 Q CA 0.326 56.231 55.803 0.170 0.000 0.932 42 Q CB 1.744 30.571 28.738 0.149 0.000 1.221 42 Q HN 0.723 nan 8.270 nan 0.000 0.434 43 M N 0.929 120.563 119.600 0.057 0.000 2.644 43 M HA 0.475 4.955 4.480 0.000 0.000 0.304 43 M C -0.369 175.959 176.300 0.046 0.000 1.215 43 M CA -0.737 54.589 55.300 0.043 0.000 0.871 43 M CB 2.557 35.175 32.600 0.030 0.000 1.740 43 M HN 0.613 nan 8.290 nan 0.000 0.464 44 S N -0.143 115.582 115.700 0.042 0.000 2.595 44 S HA 0.556 5.026 4.470 0.000 0.000 0.281 44 S C -0.517 174.105 174.600 0.038 0.000 1.117 44 S CA -0.892 57.331 58.200 0.038 0.000 0.873 44 S CB 1.532 64.749 63.200 0.027 0.000 1.108 44 S HN 0.933 nan 8.310 nan 0.000 0.477 45 N N 0.343 119.065 118.700 0.036 0.000 2.696 45 N HA -0.184 4.556 4.740 0.000 0.000 0.256 45 N C -0.482 175.050 175.510 0.035 0.000 1.031 45 N CA 0.713 53.781 53.050 0.031 0.000 0.730 45 N CB -1.425 37.075 38.487 0.021 0.000 0.894 45 N HN 0.774 nan 8.380 nan 0.000 0.544 46 I N -2.833 117.767 120.570 0.050 0.000 2.793 46 I HA 0.564 4.734 4.170 0.000 0.000 0.313 46 I C 0.416 176.543 176.117 0.017 0.000 0.998 46 I CA -0.262 61.070 61.300 0.053 0.000 1.140 46 I CB 1.663 39.734 38.000 0.118 0.000 1.327 46 I HN -0.143 nan 8.210 nan 0.000 0.491 47 T N 4.076 118.619 114.554 -0.017 0.000 2.779 47 T HA 0.562 4.913 4.350 0.000 0.000 0.280 47 T C -0.778 173.812 174.700 -0.184 0.000 0.987 47 T CA -0.447 61.607 62.100 -0.076 0.000 0.966 47 T CB 1.293 70.124 68.868 -0.062 0.000 0.933 47 T HN 0.662 nan 8.240 nan 0.000 0.442 48 V N 3.995 123.716 119.914 -0.321 0.000 2.555 48 V HA 0.692 4.812 4.120 0.000 0.000 0.302 48 V C -0.554 175.135 176.094 -0.674 0.000 1.038 48 V CA -0.276 61.608 62.300 -0.694 0.000 0.887 48 V CB 2.014 33.174 31.823 -1.105 0.000 0.991 48 V HN 0.925 nan 8.190 nan 0.000 0.434 49 T N 7.293 121.467 114.554 -0.634 0.000 2.788 49 T HA 0.525 4.875 4.350 0.000 0.000 0.296 49 T C -0.685 173.739 174.700 -0.460 0.000 1.009 49 T CA 0.093 61.943 62.100 -0.417 0.000 0.949 49 T CB 0.407 69.144 68.868 -0.218 0.000 0.946 49 T HN 0.594 nan 8.240 nan 0.000 0.453 50 Y N 1.236 121.451 120.300 -0.142 0.000 2.281 50 Y HA 0.250 4.800 4.550 0.000 0.000 0.337 50 Y C 2.183 178.040 175.900 -0.071 0.000 1.304 50 Y CA -0.771 57.263 58.100 -0.109 0.000 1.465 50 Y CB 0.590 39.004 38.460 -0.077 0.000 1.350 50 Y HN 0.507 nan 8.280 nan 0.000 0.575 51 R N 0.638 121.220 120.500 0.137 0.000 2.103 51 R HA -0.214 4.126 4.340 0.000 0.000 0.242 51 R C 0.972 177.302 176.300 0.050 0.000 1.142 51 R CA 2.126 58.265 56.100 0.065 0.000 0.960 51 R CB -0.368 29.969 30.300 0.061 0.000 0.858 51 R HN 0.890 nan 8.270 nan 0.000 0.439 52 D N -1.812 118.626 120.400 0.064 0.000 2.336 52 D HA 0.064 4.704 4.640 0.000 0.000 0.229 52 D C 1.021 177.344 176.300 0.038 0.000 1.061 52 D CA 0.794 54.818 54.000 0.040 0.000 0.875 52 D CB 0.237 41.053 40.800 0.028 0.000 0.904 52 D HN 0.409 nan 8.370 nan 0.000 0.525 53 G N 0.559 109.384 108.800 0.042 0.000 2.176 53 G HA2 -0.360 3.600 3.960 0.000 0.000 0.253 53 G HA3 -0.360 3.600 3.960 0.000 0.000 0.253 53 G C 0.346 175.265 174.900 0.031 0.000 0.979 53 G CA 0.037 45.150 45.100 0.020 0.000 0.641 53 G HN 0.626 nan 8.290 nan 0.000 0.530 54 R N 0.271 120.821 120.500 0.083 0.000 2.537 54 R HA 0.451 4.791 4.340 0.000 0.000 0.280 54 R C -0.094 176.260 176.300 0.089 0.000 1.058 54 R CA -0.021 56.142 56.100 0.105 0.000 1.057 54 R CB 0.505 30.896 30.300 0.151 0.000 0.973 54 R HN 0.086 nan 8.270 nan 0.000 0.438 55 V N 3.784 123.719 119.914 0.035 0.000 2.483 55 V HA 0.713 4.833 4.120 0.000 0.000 0.295 55 V C -0.112 175.982 176.094 0.001 0.000 1.035 55 V CA -0.346 61.932 62.300 -0.038 0.000 0.896 55 V CB 1.325 33.121 31.823 -0.045 0.000 0.986 55 V HN 1.009 nan 8.190 nan 0.000 0.447 56 A N 4.331 127.123 122.820 -0.047 0.000 2.564 56 A HA 0.875 5.195 4.320 0.000 0.000 0.288 56 A C -1.187 176.381 177.584 -0.028 0.000 1.164 56 A CA -0.773 51.276 52.037 0.021 0.000 0.712 56 A CB 1.968 21.053 19.000 0.142 0.000 1.303 56 A HN 0.697 nan 8.150 nan 0.000 0.418 57 Q N -0.159 119.649 119.800 0.012 0.000 2.353 57 Q HA 0.718 5.058 4.340 0.000 0.000 0.268 57 Q C -1.612 174.414 176.000 0.043 0.000 1.045 57 Q CA -0.374 55.436 55.803 0.012 0.000 0.811 57 Q CB 2.514 31.259 28.738 0.012 0.000 1.305 57 Q HN 0.604 nan 8.270 nan 0.000 0.447 58 L N 1.450 122.705 121.223 0.054 0.000 2.401 58 L HA 0.341 4.681 4.340 0.000 0.000 0.266 58 L C 0.922 177.829 176.870 0.062 0.000 0.991 58 L CA -0.525 54.361 54.840 0.076 0.000 0.818 58 L CB 2.024 44.157 42.059 0.123 0.000 1.321 58 L HN 0.727 nan 8.230 nan 0.000 0.413 59 E N 0.838 121.069 120.200 0.051 0.000 2.106 59 E HA -0.151 4.199 4.350 0.000 0.000 0.192 59 E C 0.084 176.710 176.600 0.043 0.000 0.984 59 E CA 1.100 57.524 56.400 0.040 0.000 0.806 59 E CB 0.381 30.099 29.700 0.030 0.000 0.750 59 E HN 0.435 nan 8.360 nan 0.000 0.458 60 Q N -0.245 119.585 119.800 0.051 0.000 2.340 60 Q HA 0.347 4.687 4.340 0.000 0.000 0.276 60 Q C -1.597 174.441 176.000 0.063 0.000 1.048 60 Q CA -0.649 55.185 55.803 0.050 0.000 0.832 60 Q CB 2.294 31.052 28.738 0.034 0.000 1.373 60 Q HN -0.019 nan 8.270 nan 0.000 0.409 61 V N 0.420 120.369 119.914 0.059 0.000 3.049 61 V HA 0.694 4.814 4.120 0.000 0.000 0.309 61 V C -1.818 174.316 176.094 0.068 0.000 1.148 61 V CA -0.883 61.441 62.300 0.040 0.000 0.990 61 V CB 1.932 33.731 31.823 -0.040 0.000 1.039 61 V HN 0.827 nan 8.190 nan 0.000 0.430 62 Y N 4.645 124.884 120.300 -0.101 0.000 2.345 62 Y HA 0.766 5.316 4.550 0.000 0.000 0.331 62 Y C -0.734 175.076 175.900 -0.152 0.000 0.959 62 Y CA -1.767 56.275 58.100 -0.096 0.000 1.204 62 Y CB 1.286 39.712 38.460 -0.057 0.000 1.135 62 Y HN 0.643 nan 8.280 nan 0.000 0.477 63 I N 6.910 127.247 120.570 -0.388 0.000 2.339 63 I HA 0.394 4.564 4.170 0.000 0.000 0.290 63 I C 0.112 175.938 176.117 -0.484 0.000 0.994 63 I CA -0.782 60.264 61.300 -0.424 0.000 1.191 63 I CB 1.266 39.021 38.000 -0.408 0.000 1.343 63 I HN 0.583 nan 8.210 nan 0.000 0.458 64 R N 3.270 123.522 120.500 -0.413 0.000 2.490 64 R HA 0.295 4.635 4.340 0.000 0.000 0.280 64 R C 1.465 177.632 176.300 -0.222 0.000 1.077 64 R CA -0.042 55.843 56.100 -0.359 0.000 1.065 64 R CB 0.711 30.861 30.300 -0.251 0.000 1.003 64 R HN 0.835 nan 8.270 nan 0.000 0.470 65 G N 1.431 110.120 108.800 -0.184 0.000 2.469 65 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 65 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 65 G C 1.362 176.210 174.900 -0.087 0.000 1.136 65 G CA 1.179 46.208 45.100 -0.119 0.000 0.759 65 G HN 0.855 nan 8.290 nan 0.000 0.562 66 C N -0.681 118.571 119.300 -0.079 0.000 2.511 66 C HA 0.378 4.838 4.460 0.000 0.000 0.277 66 C C 1.993 176.951 174.990 -0.053 0.000 1.451 66 C CA 0.112 59.098 59.018 -0.053 0.000 1.735 66 C CB -0.373 27.342 27.740 -0.041 0.000 1.704 66 C HN 0.162 nan 8.230 nan 0.000 0.571 67 K N 0.636 120.991 120.400 -0.075 0.000 2.358 67 K HA 0.417 4.737 4.320 0.000 0.000 0.200 67 K C 0.262 176.820 176.600 -0.071 0.000 1.030 67 K CA 0.077 56.325 56.287 -0.066 0.000 1.097 67 K CB 0.368 32.817 32.500 -0.084 0.000 0.862 67 K HN 0.563 nan 8.250 nan 0.000 0.534 68 I N 1.414 121.937 120.570 -0.080 0.000 2.365 68 I HA 0.199 4.369 4.170 0.000 0.000 0.291 68 I C 1.749 177.830 176.117 -0.060 0.000 1.004 68 I CA -0.246 61.001 61.300 -0.089 0.000 1.311 68 I CB 1.587 39.533 38.000 -0.090 0.000 1.401 68 I HN -0.030 nan 8.210 nan 0.000 0.491 69 R N 6.021 126.462 120.500 -0.098 0.000 2.075 69 R HA 0.092 4.432 4.340 0.000 0.000 0.220 69 R C -0.433 175.931 176.300 0.107 0.000 1.118 69 R CA 1.065 57.153 56.100 -0.019 0.000 0.986 69 R CB 0.419 30.690 30.300 -0.049 0.000 0.884 69 R HN 0.611 nan 8.270 nan 0.000 0.439 70 F N -2.149 117.797 119.950 -0.006 0.000 2.770 70 F HA 0.497 5.024 4.527 0.000 0.000 0.313 70 F C -2.062 173.733 175.800 -0.007 0.000 1.154 70 F CA -1.555 56.439 58.000 -0.010 0.000 0.923 70 F CB 0.838 39.833 39.000 -0.007 0.000 1.301 70 F HN -0.302 nan 8.300 nan 0.000 0.449 71 L N 2.458 123.867 121.223 0.311 0.000 2.362 71 L HA 0.638 4.979 4.340 0.000 0.000 0.271 71 L C -0.726 176.306 176.870 0.270 0.000 1.002 71 L CA -0.655 54.305 54.840 0.199 0.000 0.818 71 L CB 2.129 44.236 42.059 0.080 0.000 1.298 71 L HN 0.611 nan 8.230 nan 0.000 0.420 72 I N 3.691 124.392 120.570 0.220 0.000 2.307 72 I HA 0.358 4.528 4.170 0.000 0.000 0.289 72 I C -0.552 175.612 176.117 0.080 0.000 1.021 72 I CA -0.279 61.111 61.300 0.150 0.000 1.224 72 I CB 0.788 38.882 38.000 0.156 0.000 1.376 72 I HN 0.334 nan 8.210 nan 0.000 0.470 73 L N 7.586 128.836 121.223 0.044 0.000 2.352 73 L HA 0.563 4.903 4.340 0.000 0.000 0.269 73 L C -1.987 174.879 176.870 -0.007 0.000 1.034 73 L CA -2.010 52.841 54.840 0.017 0.000 0.806 73 L CB 0.764 42.824 42.059 0.002 0.000 1.244 73 L HN 0.370 nan 8.230 nan 0.000 0.447 74 P HA 0.164 nan 4.420 nan 0.000 0.266 74 P C -1.073 176.188 177.300 -0.066 0.000 1.195 74 P CA 0.218 63.283 63.100 -0.058 0.000 0.768 74 P CB 0.653 32.273 31.700 -0.135 0.000 0.838 75 D N 0.000 120.374 120.400 -0.044 0.000 6.856 75 D HA 0.000 4.640 4.640 0.000 0.000 0.175 75 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 75 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683