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 1m1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQKLSDFHAE SGGCESCHKD GTPSADGAFE FAQCQSCHGK LSEMDAVHKP DATA SEQUENCE HDGNLVCADC HAVHDMNVGQ KPTCESCHDD GRTSASVL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.319 176.300 0.032 0.000 2.045 2 D CA 0.000 nan 54.000 nan 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 Q N 0.196 120.017 119.800 0.035 0.000 2.331 3 Q HA 0.478 5.133 4.340 0.525 0.000 0.272 3 Q C -1.062 174.972 176.000 0.056 0.000 1.062 3 Q CA -0.861 54.978 55.803 0.060 0.000 0.806 3 Q CB 1.757 30.555 28.738 0.100 0.000 1.312 3 Q HN 0.419 nan 8.270 nan 0.000 0.431 4 K N 2.629 123.070 120.400 0.067 0.000 2.355 4 K HA 0.007 4.642 4.320 0.525 0.000 0.270 4 K C 0.941 177.594 176.600 0.088 0.000 1.003 4 K CA -0.038 56.286 56.287 0.062 0.000 0.957 4 K CB 0.655 33.192 32.500 0.061 0.000 0.939 4 K HN 0.652 nan 8.250 nan 0.000 0.482 5 L N 3.203 124.469 121.223 0.072 0.000 2.079 5 L HA -0.256 4.399 4.340 0.525 0.000 0.210 5 L C 2.178 179.199 176.870 0.253 0.000 1.081 5 L CA 2.033 56.965 54.840 0.152 0.000 0.752 5 L CB -0.816 41.308 42.059 0.108 0.000 0.896 5 L HN 0.828 nan 8.230 nan 0.000 0.433 6 S N -1.380 114.327 115.700 0.012 0.000 2.353 6 S HA -0.232 4.553 4.470 0.525 0.000 0.222 6 S C 1.776 176.408 174.600 0.052 0.000 1.035 6 S CA 1.426 59.549 58.200 -0.128 0.000 1.025 6 S CB -0.900 61.892 63.200 -0.680 0.000 0.902 6 S HN 0.515 nan 8.310 nan 0.000 0.440 7 D N 0.660 121.107 120.400 0.078 0.000 2.144 7 D HA 0.003 4.958 4.640 0.525 0.000 0.200 7 D C 1.568 177.947 176.300 0.131 0.000 0.978 7 D CA 0.835 54.896 54.000 0.102 0.000 0.833 7 D CB -0.489 40.368 40.800 0.095 0.000 0.961 7 D HN 0.473 nan 8.370 nan 0.000 0.470 8 F N 1.492 121.455 119.950 0.022 0.000 2.095 8 F HA -0.247 4.592 4.527 0.519 0.000 0.298 8 F C 2.261 178.027 175.800 -0.057 0.000 1.104 8 F CA 1.838 59.820 58.000 -0.030 0.000 1.232 8 F CB -0.396 38.566 39.000 -0.064 0.000 0.987 8 F HN 0.019 nan 8.300 nan 0.000 0.475 9 H N -0.485 118.609 119.070 0.040 0.000 2.389 9 H HA 0.049 4.931 4.556 0.543 0.000 0.299 9 H C 2.301 177.573 175.328 -0.095 0.000 1.081 9 H CA 1.358 57.364 56.048 -0.069 0.000 1.345 9 H CB -0.558 29.230 29.762 0.043 0.000 1.393 9 H HN 0.345 nan 8.280 nan 0.000 0.520 10 A N 0.842 123.711 122.820 0.082 0.000 2.067 10 A HA -0.162 4.473 4.320 0.525 0.000 0.219 10 A C 2.356 179.934 177.584 -0.011 0.000 1.158 10 A CA 1.645 53.709 52.037 0.045 0.000 0.661 10 A CB -0.899 18.142 19.000 0.069 0.000 0.801 10 A HN 0.610 nan 8.150 nan 0.000 0.452 11 E N -0.371 119.789 120.200 -0.066 0.000 2.097 11 E HA -0.197 4.468 4.350 0.525 0.000 0.196 11 E C 2.107 178.643 176.600 -0.106 0.000 1.000 11 E CA 2.041 58.382 56.400 -0.098 0.000 0.804 11 E CB -0.883 28.719 29.700 -0.164 0.000 0.740 11 E HN 0.616 nan 8.360 nan 0.000 0.454 12 S N -1.715 113.901 115.700 -0.140 0.000 2.475 12 S HA 0.295 5.080 4.470 0.525 0.000 0.224 12 S C 1.990 176.555 174.600 -0.059 0.000 1.042 12 S CA 0.496 58.627 58.200 -0.115 0.000 0.935 12 S CB 0.688 63.788 63.200 -0.166 0.000 0.801 12 S HN 0.680 nan 8.310 nan 0.000 0.509 13 G N 0.196 108.976 108.800 -0.032 0.000 3.274 13 G HA2 0.511 4.786 3.960 0.525 0.000 0.250 13 G HA3 0.511 4.786 3.960 0.525 0.000 0.250 13 G C 0.618 175.532 174.900 0.024 0.000 1.024 13 G CA 0.217 45.318 45.100 0.002 0.000 0.840 13 G HN 0.749 nan 8.290 nan 0.000 0.522 14 G N -0.759 108.056 108.800 0.024 0.000 2.804 14 G HA2 -0.269 4.006 3.960 0.525 0.000 0.230 14 G HA3 -0.269 4.006 3.960 0.525 0.000 0.230 14 G C 1.030 175.975 174.900 0.074 0.000 1.386 14 G CA -0.229 44.898 45.100 0.045 0.000 0.875 14 G HN 0.589 nan 8.290 nan 0.000 0.557 15 C N -0.110 119.250 119.300 0.099 0.000 2.419 15 C HA 0.095 4.870 4.460 0.525 0.000 0.281 15 C C 2.879 177.969 174.990 0.165 0.000 1.336 15 C CA 1.672 60.788 59.018 0.163 0.000 1.770 15 C CB -1.426 26.424 27.740 0.184 0.000 1.929 15 C HN 1.107 nan 8.230 nan 0.000 0.509 16 E N 1.569 121.842 120.200 0.121 0.000 2.478 16 E HA -0.104 4.561 4.350 0.525 0.000 0.198 16 E C 1.628 178.300 176.600 0.121 0.000 1.046 16 E CA 1.110 57.585 56.400 0.125 0.000 0.870 16 E CB -1.170 28.585 29.700 0.093 0.000 0.818 16 E HN 0.948 nan 8.360 nan 0.000 0.527 17 S N -0.428 115.320 115.700 0.080 0.000 2.383 17 S HA -0.187 4.598 4.470 0.525 0.000 0.229 17 S C 2.117 176.740 174.600 0.038 0.000 1.030 17 S CA 1.235 59.468 58.200 0.055 0.000 1.002 17 S CB -0.860 62.369 63.200 0.048 0.000 0.829 17 S HN 0.640 nan 8.310 nan 0.000 0.467 18 C N 0.080 119.372 119.300 -0.013 0.000 2.964 18 C HA 0.407 5.182 4.460 0.525 0.000 0.358 18 C C 0.550 175.570 174.990 0.050 0.000 1.289 18 C CA -0.555 58.411 59.018 -0.086 0.000 1.856 18 C CB -0.648 26.893 27.740 -0.333 0.000 2.488 18 C HN 0.568 nan 8.230 nan 0.000 0.604 19 H N 1.542 120.740 119.070 0.214 0.000 2.481 19 H HA 0.324 5.067 4.556 0.311 0.000 0.333 19 H C -0.258 175.054 175.328 -0.026 0.000 1.066 19 H CA -0.406 55.717 56.048 0.124 0.000 1.209 19 H CB 1.054 30.853 29.762 0.061 0.000 1.445 19 H HN 0.052 nan 8.280 nan 0.000 0.488 20 K N 3.013 123.207 120.400 -0.343 0.000 2.453 20 K HA -0.063 4.572 4.320 0.525 0.000 0.280 20 K C -0.072 176.410 176.600 -0.195 0.000 1.045 20 K CA 0.298 56.256 56.287 -0.549 0.000 1.059 20 K CB -0.124 31.689 32.500 -1.146 0.000 0.901 20 K HN 0.596 nan 8.250 nan 0.000 0.475 21 D N 3.549 123.897 120.400 -0.087 0.000 2.911 21 D HA -0.210 4.745 4.640 0.525 0.000 0.227 21 D C 0.613 176.908 176.300 -0.010 0.000 1.164 21 D CA 1.586 55.563 54.000 -0.040 0.000 0.782 21 D CB -1.497 39.265 40.800 -0.064 0.000 1.094 21 D HN 0.989 nan 8.370 nan 0.000 0.425 22 G N -1.073 107.753 108.800 0.044 0.000 2.166 22 G HA2 -0.324 3.951 3.960 0.525 0.000 0.260 22 G HA3 -0.324 3.951 3.960 0.525 0.000 0.260 22 G C 0.338 175.228 174.900 -0.015 0.000 0.986 22 G CA 0.877 46.024 45.100 0.078 0.000 0.683 22 G HN 0.536 nan 8.290 nan 0.000 0.527 23 T N 2.523 117.033 114.554 -0.074 0.000 2.824 23 T HA 0.600 5.265 4.350 0.525 0.000 0.282 23 T C -2.352 172.189 174.700 -0.265 0.000 0.993 23 T CA -0.918 61.074 62.100 -0.180 0.000 0.967 23 T CB 2.976 71.773 68.868 -0.118 0.000 0.960 23 T HN 0.123 nan 8.240 nan 0.000 0.441 24 P HA 0.140 nan 4.420 nan 0.000 0.268 24 P C 0.062 177.319 177.300 -0.072 0.000 1.205 24 P CA -0.298 62.628 63.100 -0.290 0.000 0.771 24 P CB 0.543 32.082 31.700 -0.268 0.000 0.858 25 S N 1.731 117.459 115.700 0.047 0.000 2.634 25 S HA 0.345 5.130 4.470 0.525 0.000 0.261 25 S C 1.575 176.195 174.600 0.033 0.000 1.271 25 S CA -0.019 58.204 58.200 0.038 0.000 0.985 25 S CB 0.419 63.682 63.200 0.105 0.000 0.968 25 S HN 0.510 nan 8.310 nan 0.000 0.568 26 A N 0.819 123.655 122.820 0.028 0.000 1.933 26 A HA -0.031 4.604 4.320 0.525 0.000 0.218 26 A C 1.446 179.052 177.584 0.037 0.000 1.175 26 A CA 1.647 53.698 52.037 0.023 0.000 0.628 26 A CB -0.801 18.210 19.000 0.019 0.000 0.814 26 A HN 0.976 nan 8.150 nan 0.000 0.444 27 D N -4.659 115.778 120.400 0.061 0.000 2.525 27 D HA 0.299 5.254 4.640 0.525 0.000 0.231 27 D C 0.980 177.329 176.300 0.082 0.000 1.216 27 D CA 0.813 54.849 54.000 0.060 0.000 0.813 27 D CB -0.572 40.262 40.800 0.058 0.000 1.108 27 D HN 0.825 nan 8.370 nan 0.000 0.524 28 G N 0.373 109.244 108.800 0.119 0.000 2.162 28 G HA2 -0.321 3.954 3.960 0.525 0.000 0.260 28 G HA3 -0.321 3.954 3.960 0.525 0.000 0.260 28 G C 1.262 176.284 174.900 0.204 0.000 0.976 28 G CA 0.591 45.784 45.100 0.154 0.000 0.655 28 G HN 0.794 nan 8.290 nan 0.000 0.533 29 A N -0.236 122.708 122.820 0.208 0.000 1.873 29 A HA 0.296 4.931 4.320 0.525 0.000 0.215 29 A C 1.969 179.705 177.584 0.255 0.000 1.186 29 A CA 2.074 54.256 52.037 0.242 0.000 0.616 29 A CB -0.453 18.661 19.000 0.191 0.000 0.823 29 A HN 1.118 nan 8.150 nan 0.000 0.442 30 F N 0.918 120.933 119.950 0.108 0.000 2.134 30 F HA -0.179 4.503 4.527 0.258 0.000 0.299 30 F C 2.184 178.029 175.800 0.076 0.000 1.097 30 F CA 2.262 60.309 58.000 0.078 0.000 1.264 30 F CB -0.140 38.906 39.000 0.076 0.000 1.001 30 F HN 0.278 nan 8.300 nan 0.000 0.479 31 E N -0.080 120.324 120.200 0.339 0.000 2.058 31 E HA -0.237 4.428 4.350 0.525 0.000 0.194 31 E C 1.940 178.624 176.600 0.141 0.000 0.997 31 E CA 1.668 58.183 56.400 0.193 0.000 0.801 31 E CB -0.775 29.030 29.700 0.175 0.000 0.746 31 E HN 0.467 nan 8.360 nan 0.000 0.450 32 F N 1.187 121.145 119.950 0.013 0.000 2.134 32 F HA -0.130 4.698 4.527 0.501 0.000 0.299 32 F C 2.077 177.850 175.800 -0.044 0.000 1.097 32 F CA 1.278 59.274 58.000 -0.006 0.000 1.264 32 F CB -0.778 38.232 39.000 0.017 0.000 1.001 32 F HN 0.015 nan 8.300 nan 0.000 0.479 33 A N 0.125 122.823 122.820 -0.203 0.000 1.908 33 A HA -0.218 4.417 4.320 0.525 0.000 0.218 33 A C 2.185 179.580 177.584 -0.314 0.000 1.181 33 A CA 1.710 53.532 52.037 -0.358 0.000 0.627 33 A CB -0.723 18.078 19.000 -0.331 0.000 0.818 33 A HN 0.493 nan 8.150 nan 0.000 0.445 34 Q N -0.482 119.155 119.800 -0.273 0.000 2.079 34 Q HA -0.152 4.503 4.340 0.525 0.000 0.200 34 Q C 2.466 178.412 176.000 -0.090 0.000 0.974 34 Q CA 1.683 57.367 55.803 -0.198 0.000 0.840 34 Q CB -0.902 27.737 28.738 -0.164 0.000 0.898 34 Q HN 0.783 nan 8.270 nan 0.000 0.430 35 C N 0.949 120.228 119.300 -0.035 0.000 2.398 35 C HA -0.170 4.605 4.460 0.525 0.000 0.276 35 C C 2.653 177.680 174.990 0.063 0.000 1.222 35 C CA 0.868 59.926 59.018 0.066 0.000 1.746 35 C CB -1.092 26.707 27.740 0.097 0.000 2.039 35 C HN 0.551 nan 8.230 nan 0.000 0.470 36 Q N 0.353 120.095 119.800 -0.096 0.000 2.167 36 Q HA -0.147 4.508 4.340 0.525 0.000 0.202 36 Q C 2.486 178.430 176.000 -0.093 0.000 0.970 36 Q CA 1.512 57.240 55.803 -0.124 0.000 0.855 36 Q CB -0.298 28.251 28.738 -0.315 0.000 0.911 36 Q HN 0.709 nan 8.270 nan 0.000 0.438 37 S N -0.329 115.300 115.700 -0.119 0.000 2.382 37 S HA -0.163 4.622 4.470 0.525 0.000 0.228 37 S C 1.887 176.439 174.600 -0.079 0.000 1.027 37 S CA 1.151 59.288 58.200 -0.106 0.000 0.991 37 S CB -0.189 62.934 63.200 -0.128 0.000 0.823 37 S HN 0.518 nan 8.310 nan 0.000 0.469 38 C N 0.059 119.318 119.300 -0.068 0.000 2.504 38 C HA 0.278 5.053 4.460 0.525 0.000 0.279 38 C C 2.264 177.131 174.990 -0.206 0.000 1.358 38 C CA 0.048 58.984 59.018 -0.135 0.000 1.747 38 C CB -1.072 26.573 27.740 -0.159 0.000 2.037 38 C HN 0.655 nan 8.230 nan 0.000 0.503 39 H N -0.469 118.583 119.070 -0.031 0.000 2.729 39 H HA 0.307 5.173 4.556 0.518 0.000 0.263 39 H C 1.360 176.666 175.328 -0.037 0.000 0.961 39 H CA 1.208 57.240 56.048 -0.026 0.000 1.217 39 H CB 0.641 30.393 29.762 -0.017 0.000 1.447 39 H HN 0.540 nan 8.280 nan 0.000 0.496 40 G N 0.464 109.302 108.800 0.062 0.000 2.566 40 G HA2 0.063 4.338 3.960 0.525 0.000 0.599 40 G HA3 0.063 4.338 3.960 0.525 0.000 0.599 40 G C -0.626 174.282 174.900 0.014 0.000 1.292 40 G CA -0.281 44.830 45.100 0.018 0.000 0.922 40 G HN 0.523 nan 8.290 nan 0.000 0.514 41 K N -0.707 119.696 120.400 0.006 0.000 2.118 41 K HA 0.864 5.499 4.320 0.525 0.000 0.254 41 K C 1.592 178.233 176.600 0.068 0.000 0.961 41 K CA 0.068 56.367 56.287 0.019 0.000 0.876 41 K CB 1.029 33.527 32.500 -0.003 0.000 1.077 41 K HN 1.064 nan 8.250 nan 0.000 0.440 42 L N 1.173 122.473 121.223 0.128 0.000 2.081 42 L HA -0.224 4.431 4.340 0.525 0.000 0.212 42 L C 2.798 179.743 176.870 0.124 0.000 1.080 42 L CA 2.198 57.139 54.840 0.167 0.000 0.754 42 L CB -0.304 41.893 42.059 0.230 0.000 0.893 42 L HN 0.934 nan 8.230 nan 0.000 0.433 43 S N -1.199 114.555 115.700 0.091 0.000 2.469 43 S HA -0.145 4.640 4.470 0.525 0.000 0.238 43 S C 1.460 176.090 174.600 0.049 0.000 0.998 43 S CA 1.310 59.549 58.200 0.065 0.000 0.957 43 S CB -0.167 63.062 63.200 0.048 0.000 0.764 43 S HN 0.441 nan 8.310 nan 0.000 0.514 44 E N 0.124 120.350 120.200 0.044 0.000 2.501 44 E HA 0.435 5.100 4.350 0.525 0.000 0.201 44 E C 0.393 177.007 176.600 0.025 0.000 1.016 44 E CA -0.059 56.358 56.400 0.028 0.000 0.920 44 E CB -0.056 29.654 29.700 0.016 0.000 1.023 44 E HN 0.732 nan 8.360 nan 0.000 0.474 45 M N 1.021 120.645 119.600 0.039 0.000 2.634 45 M HA 0.359 5.154 4.480 0.525 0.000 0.251 45 M C 0.447 176.783 176.300 0.059 0.000 1.092 45 M CA -0.932 54.376 55.300 0.014 0.000 1.015 45 M CB 0.443 33.018 32.600 -0.042 0.000 1.427 45 M HN 0.089 nan 8.290 nan 0.000 0.580 46 D N 0.270 120.713 120.400 0.072 0.000 2.414 46 D HA 0.206 5.161 4.640 0.525 0.000 0.259 46 D C 0.614 177.007 176.300 0.154 0.000 1.269 46 D CA -0.260 53.807 54.000 0.113 0.000 1.028 46 D CB 0.294 41.162 40.800 0.114 0.000 1.093 46 D HN 0.599 nan 8.370 nan 0.000 0.545 47 A N -0.527 122.360 122.820 0.111 0.000 2.168 47 A HA 0.038 4.673 4.320 0.525 0.000 0.215 47 A C 2.142 179.778 177.584 0.087 0.000 1.152 47 A CA 0.762 52.846 52.037 0.079 0.000 0.716 47 A CB -0.609 18.416 19.000 0.043 0.000 0.794 47 A HN 0.348 nan 8.150 nan 0.000 0.465 48 V N -1.009 118.982 119.914 0.128 0.000 2.488 48 V HA -0.156 4.279 4.120 0.525 0.000 0.246 48 V C 2.233 178.393 176.094 0.110 0.000 1.046 48 V CA 2.133 64.480 62.300 0.079 0.000 1.053 48 V CB -0.773 31.051 31.823 0.003 0.000 0.679 48 V HN 0.706 nan 8.190 nan 0.000 0.458 49 H N -0.052 119.112 119.070 0.157 0.000 2.329 49 H HA 0.000 4.870 4.556 0.522 0.000 0.306 49 H C 2.243 177.689 175.328 0.197 0.000 1.062 49 H CA 1.559 57.720 56.048 0.189 0.000 1.364 49 H CB -0.084 29.751 29.762 0.122 0.000 1.409 49 H HN 0.219 nan 8.280 nan 0.000 0.519 50 K N 0.421 120.965 120.400 0.240 0.000 2.074 50 K HA -0.119 4.516 4.320 0.525 0.000 0.209 50 K C -0.890 175.744 176.600 0.057 0.000 1.048 50 K CA 1.586 57.953 56.287 0.134 0.000 0.926 50 K CB -0.622 31.932 32.500 0.089 0.000 0.713 50 K HN 0.259 nan 8.250 nan 0.000 0.444 51 P HA -0.103 nan 4.420 nan 0.000 0.225 51 P C -0.042 177.082 177.300 -0.293 0.000 1.148 51 P CA 1.297 64.277 63.100 -0.200 0.000 0.779 51 P CB -0.010 31.486 31.700 -0.340 0.000 0.780 52 H N -2.191 116.906 119.070 0.045 0.000 2.539 52 H HA 0.089 4.961 4.556 0.526 0.000 0.269 52 H C 0.355 175.714 175.328 0.053 0.000 0.980 52 H CA -0.243 55.827 56.048 0.037 0.000 1.152 52 H CB -0.539 29.231 29.762 0.015 0.000 1.407 52 H HN 0.057 nan 8.280 nan 0.000 0.564 53 D N 0.386 120.864 120.400 0.131 0.000 2.412 53 D HA 0.109 5.064 4.640 0.525 0.000 0.257 53 D C 1.398 177.756 176.300 0.096 0.000 1.217 53 D CA 1.350 55.428 54.000 0.130 0.000 0.897 53 D CB 0.024 40.887 40.800 0.104 0.000 1.132 53 D HN 0.534 nan 8.370 nan 0.000 0.493 54 G N 3.987 112.854 108.800 0.112 0.000 2.195 54 G HA2 -0.293 3.982 3.960 0.525 0.000 0.246 54 G HA3 -0.293 3.982 3.960 0.525 0.000 0.246 54 G C 0.873 175.806 174.900 0.055 0.000 0.984 54 G CA 0.479 45.628 45.100 0.082 0.000 0.633 54 G HN 0.675 nan 8.290 nan 0.000 0.525 55 N N -0.639 118.095 118.700 0.055 0.000 2.297 55 N HA 0.289 5.344 4.740 0.525 0.000 0.208 55 N C 0.596 176.110 175.510 0.007 0.000 1.176 55 N CA 0.085 53.156 53.050 0.035 0.000 0.882 55 N CB 0.861 39.374 38.487 0.043 0.000 1.134 55 N HN 0.444 nan 8.380 nan 0.000 0.489 56 L N 1.647 122.868 121.223 -0.004 0.000 2.371 56 L HA 0.550 5.205 4.340 0.525 0.000 0.262 56 L C -0.159 176.537 176.870 -0.289 0.000 1.006 56 L CA -1.390 53.386 54.840 -0.107 0.000 0.818 56 L CB 2.475 44.487 42.059 -0.079 0.000 1.354 56 L HN -0.146 nan 8.230 nan 0.000 0.415 57 V N -2.684 116.942 119.914 -0.480 0.000 2.973 57 V HA 0.291 4.726 4.120 0.525 0.000 0.314 57 V C 0.992 176.854 176.094 -0.387 0.000 1.066 57 V CA -0.477 61.244 62.300 -0.964 0.000 1.021 57 V CB 1.442 32.622 31.823 -1.071 0.000 1.076 57 V HN 1.036 nan 8.190 nan 0.000 0.462 58 C N 1.530 120.723 119.300 -0.179 0.000 2.413 58 C HA -0.039 4.736 4.460 0.525 0.000 0.276 58 C C 3.021 178.049 174.990 0.063 0.000 1.248 58 C CA 1.427 60.498 59.018 0.090 0.000 1.742 58 C CB -1.861 26.003 27.740 0.206 0.000 2.017 58 C HN 1.091 nan 8.230 nan 0.000 0.481 59 A N 0.600 123.428 122.820 0.013 0.000 2.172 59 A HA -0.141 4.494 4.320 0.525 0.000 0.216 59 A C 1.622 179.190 177.584 -0.026 0.000 1.154 59 A CA 1.560 53.612 52.037 0.026 0.000 0.701 59 A CB -0.475 18.547 19.000 0.035 0.000 0.789 59 A HN 0.589 nan 8.150 nan 0.000 0.465 60 D N -0.968 119.380 120.400 -0.087 0.000 2.310 60 D HA -0.065 4.890 4.640 0.525 0.000 0.212 60 D C 1.545 177.766 176.300 -0.130 0.000 0.965 60 D CA 1.095 55.030 54.000 -0.108 0.000 0.879 60 D CB -0.041 40.676 40.800 -0.138 0.000 0.921 60 D HN 0.513 nan 8.370 nan 0.000 0.510 61 C N -0.794 118.411 119.300 -0.157 0.000 2.378 61 C HA 0.097 4.872 4.460 0.525 0.000 0.389 61 C C 0.906 175.741 174.990 -0.257 0.000 1.394 61 C CA -0.325 58.540 59.018 -0.255 0.000 2.275 61 C CB -0.142 27.354 27.740 -0.407 0.000 2.567 61 C HN 0.293 nan 8.230 nan 0.000 0.556 62 H N 1.721 120.758 119.070 -0.055 0.000 2.911 62 H HA 0.403 5.273 4.556 0.524 0.000 0.273 62 H C 0.087 175.407 175.328 -0.013 0.000 1.157 62 H CA 0.228 56.259 56.048 -0.029 0.000 1.402 62 H CB 0.397 30.147 29.762 -0.020 0.000 1.463 62 H HN 0.369 nan 8.280 nan 0.000 0.475 63 A N 4.589 127.456 122.820 0.080 0.000 2.666 63 A HA 0.196 4.831 4.320 0.525 0.000 0.312 63 A C 1.632 179.275 177.584 0.097 0.000 1.471 63 A CA -0.538 51.546 52.037 0.077 0.000 1.134 63 A CB -0.518 18.510 19.000 0.047 0.000 1.129 63 A HN 0.634 nan 8.150 nan 0.000 0.539 64 V N -0.277 119.696 119.914 0.098 0.000 2.626 64 V HA -0.161 4.274 4.120 0.525 0.000 0.252 64 V C 1.501 177.581 176.094 -0.024 0.000 1.067 64 V CA 1.931 64.249 62.300 0.029 0.000 1.081 64 V CB -1.101 30.693 31.823 -0.049 0.000 0.686 64 V HN 0.855 nan 8.190 nan 0.000 0.468 65 H N -0.023 119.093 119.070 0.078 0.000 2.548 65 H HA 0.154 5.012 4.556 0.503 0.000 0.265 65 H C 0.999 176.362 175.328 0.059 0.000 0.969 65 H CA 1.072 57.166 56.048 0.076 0.000 1.155 65 H CB 0.493 30.300 29.762 0.075 0.000 1.394 65 H HN 0.566 nan 8.280 nan 0.000 0.570 66 D N -0.225 120.259 120.400 0.140 0.000 2.454 66 D HA 0.100 5.055 4.640 0.525 0.000 0.219 66 D C 0.556 176.892 176.300 0.060 0.000 1.081 66 D CA 0.236 54.290 54.000 0.089 0.000 0.867 66 D CB 1.046 41.888 40.800 0.070 0.000 1.054 66 D HN 0.196 nan 8.370 nan 0.000 0.500 67 M N 1.273 120.908 119.600 0.058 0.000 2.300 67 M HA 0.236 5.031 4.480 0.525 0.000 0.348 67 M C -0.060 176.261 176.300 0.035 0.000 1.151 67 M CA -0.617 54.709 55.300 0.043 0.000 1.046 67 M CB 1.484 34.115 32.600 0.052 0.000 1.647 67 M HN -0.297 nan 8.290 nan 0.000 0.451 68 N N 1.177 119.888 118.700 0.019 0.000 2.467 68 N HA 0.207 5.262 4.740 0.525 0.000 0.262 68 N C -0.663 174.827 175.510 -0.033 0.000 1.234 68 N CA -0.329 52.723 53.050 0.002 0.000 0.952 68 N CB 0.836 39.324 38.487 0.001 0.000 1.158 68 N HN 0.375 nan 8.380 nan 0.000 0.463 69 V N 1.025 120.890 119.914 -0.082 0.000 2.644 69 V HA 0.138 4.573 4.120 0.525 0.000 0.305 69 V C 1.572 177.588 176.094 -0.129 0.000 1.053 69 V CA 1.610 63.790 62.300 -0.199 0.000 1.186 69 V CB 0.001 31.625 31.823 -0.331 0.000 0.895 69 V HN 1.031 nan 8.190 nan 0.000 0.490 70 G N 3.682 112.409 108.800 -0.123 0.000 2.234 70 G HA2 -0.255 4.020 3.960 0.525 0.000 0.235 70 G HA3 -0.255 4.020 3.960 0.525 0.000 0.235 70 G C 0.260 175.145 174.900 -0.025 0.000 0.997 70 G CA 0.262 45.322 45.100 -0.067 0.000 0.623 70 G HN 0.849 nan 8.290 nan 0.000 0.514 71 Q N 1.859 121.651 119.800 -0.013 0.000 2.286 71 Q HA 0.519 5.174 4.340 0.525 0.000 0.267 71 Q C 0.285 176.299 176.000 0.024 0.000 1.028 71 Q CA 0.322 56.128 55.803 0.005 0.000 0.901 71 Q CB 0.268 29.011 28.738 0.008 0.000 1.183 71 Q HN 0.462 nan 8.270 nan 0.000 0.392 72 K N 6.053 126.457 120.400 0.007 0.000 2.234 72 K HA 0.348 4.983 4.320 0.525 0.000 0.282 72 K C -2.217 174.351 176.600 -0.053 0.000 1.039 72 K CA -1.785 54.499 56.287 -0.004 0.000 0.928 72 K CB 0.618 33.116 32.500 -0.004 0.000 1.039 72 K HN 0.536 nan 8.250 nan 0.000 0.470 73 P HA -0.039 nan 4.420 nan 0.000 0.269 73 P C -0.303 176.925 177.300 -0.119 0.000 1.209 73 P CA -0.090 62.909 63.100 -0.168 0.000 0.776 73 P CB 0.623 32.124 31.700 -0.332 0.000 0.876 74 T N -1.404 113.097 114.554 -0.089 0.000 2.870 74 T HA 0.351 5.016 4.350 0.525 0.000 0.277 74 T C 0.567 175.238 174.700 -0.049 0.000 1.000 74 T CA -0.434 61.631 62.100 -0.058 0.000 0.982 74 T CB 0.556 69.403 68.868 -0.035 0.000 1.249 74 T HN 0.412 nan 8.240 nan 0.000 0.589 75 C N 0.590 119.884 119.300 -0.009 0.000 3.070 75 C HA 0.263 5.038 4.460 0.525 0.000 0.280 75 C C 2.387 177.417 174.990 0.067 0.000 1.264 75 C CA -0.056 58.992 59.018 0.050 0.000 1.690 75 C CB -0.829 26.959 27.740 0.081 0.000 2.049 75 C HN 0.996 nan 8.230 nan 0.000 0.636 76 E N 2.567 122.781 120.200 0.023 0.000 2.347 76 E HA -0.122 4.543 4.350 0.525 0.000 0.196 76 E C 1.608 178.204 176.600 -0.006 0.000 1.008 76 E CA 1.627 58.039 56.400 0.020 0.000 0.852 76 E CB -0.510 29.195 29.700 0.008 0.000 0.783 76 E HN 0.671 nan 8.360 nan 0.000 0.505 77 S N -0.540 115.142 115.700 -0.029 0.000 2.481 77 S HA -0.027 4.758 4.470 0.525 0.000 0.231 77 S C 1.751 176.301 174.600 -0.083 0.000 0.996 77 S CA 0.705 58.875 58.200 -0.051 0.000 0.942 77 S CB -0.372 62.794 63.200 -0.057 0.000 0.768 77 S HN 0.387 nan 8.310 nan 0.000 0.520 78 C N 0.122 119.348 119.300 -0.124 0.000 3.730 78 C HA 0.461 5.235 4.460 0.525 0.000 0.397 78 C C 0.211 174.983 174.990 -0.364 0.000 1.468 78 C CA -0.632 58.233 59.018 -0.254 0.000 1.931 78 C CB -0.565 26.956 27.740 -0.364 0.000 2.773 78 C HN 0.560 nan 8.230 nan 0.000 0.692 79 H N 0.269 119.335 119.070 -0.007 0.000 2.538 79 H HA 0.378 5.249 4.556 0.525 0.000 0.353 79 H C 0.040 175.363 175.328 -0.007 0.000 1.109 79 H CA 0.643 56.690 56.048 -0.002 0.000 1.192 79 H CB 1.243 31.008 29.762 0.005 0.000 1.555 79 H HN 0.297 nan 8.280 nan 0.000 0.518 80 D N 1.207 121.675 120.400 0.114 0.000 2.369 80 D HA -0.079 4.876 4.640 0.525 0.000 0.211 80 D C 0.927 177.255 176.300 0.045 0.000 1.077 80 D CA 0.197 54.231 54.000 0.057 0.000 0.842 80 D CB 0.183 41.002 40.800 0.032 0.000 0.947 80 D HN 0.572 nan 8.370 nan 0.000 0.509 81 D N -1.337 119.095 120.400 0.053 0.000 2.340 81 D HA 0.229 5.184 4.640 0.525 0.000 0.220 81 D C 1.661 177.966 176.300 0.009 0.000 1.039 81 D CA 0.855 54.868 54.000 0.022 0.000 0.866 81 D CB -0.150 40.655 40.800 0.009 0.000 0.913 81 D HN 0.631 nan 8.370 nan 0.000 0.523 82 G N 1.470 110.280 108.800 0.016 0.000 2.159 82 G HA2 -0.348 3.927 3.960 0.525 0.000 0.256 82 G HA3 -0.348 3.927 3.960 0.525 0.000 0.256 82 G C 0.362 175.259 174.900 -0.005 0.000 0.977 82 G CA 0.167 45.271 45.100 0.006 0.000 0.652 82 G HN 0.761 nan 8.290 nan 0.000 0.531 83 R N 0.186 120.675 120.500 -0.017 0.000 2.734 83 R HA 0.512 5.167 4.340 0.525 0.000 0.266 83 R C 0.332 176.617 176.300 -0.026 0.000 1.044 83 R CA 0.669 56.745 56.100 -0.040 0.000 1.128 83 R CB 0.157 30.399 30.300 -0.096 0.000 1.010 83 R HN 0.528 nan 8.270 nan 0.000 0.461 84 T N -2.015 112.522 114.554 -0.027 0.000 2.887 84 T HA 0.206 4.871 4.350 0.525 0.000 0.292 84 T C 1.120 175.807 174.700 -0.023 0.000 1.087 84 T CA -0.416 61.671 62.100 -0.021 0.000 1.009 84 T CB 1.646 70.506 68.868 -0.014 0.000 1.203 84 T HN 0.660 nan 8.240 nan 0.000 0.518 85 S N 0.502 116.191 115.700 -0.019 0.000 2.399 85 S HA -0.065 4.720 4.470 0.525 0.000 0.231 85 S C 2.328 176.928 174.600 -0.001 0.000 1.022 85 S CA 0.875 59.069 58.200 -0.011 0.000 0.983 85 S CB -1.169 62.026 63.200 -0.008 0.000 0.803 85 S HN 1.074 nan 8.310 nan 0.000 0.480 86 A N 2.241 125.059 122.820 -0.003 0.000 1.930 86 A HA -0.011 4.624 4.320 0.525 0.000 0.217 86 A C 2.555 180.136 177.584 -0.004 0.000 1.175 86 A CA 1.969 54.006 52.037 -0.000 0.000 0.627 86 A CB -1.270 17.729 19.000 -0.001 0.000 0.815 86 A HN 0.875 nan 8.150 nan 0.000 0.443 87 S N -0.641 115.052 115.700 -0.011 0.000 2.402 87 S HA -0.074 4.711 4.470 0.525 0.000 0.229 87 S C 1.626 176.216 174.600 -0.017 0.000 1.021 87 S CA 1.478 59.669 58.200 -0.015 0.000 0.974 87 S CB -0.502 62.685 63.200 -0.021 0.000 0.800 87 S HN 0.241 nan 8.310 nan 0.000 0.484 88 V N 1.247 121.151 119.914 -0.017 0.000 2.825 88 V HA 0.289 4.724 4.120 0.525 0.000 0.246 88 V C 1.444 177.538 176.094 -0.001 0.000 1.068 88 V CA 0.496 62.786 62.300 -0.017 0.000 1.088 88 V CB -0.591 31.217 31.823 -0.024 0.000 0.733 88 V HN 0.390 nan 8.190 nan 0.000 0.468 89 L N 0.000 121.228 121.223 0.008 0.000 2.949 89 L HA 0.000 4.655 4.340 0.525 0.000 0.249 89 L CA 0.000 54.851 54.840 0.018 0.000 0.813 89 L CB 0.000 42.076 42.059 0.028 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502