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 2qbc_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.521 176.300 0.368 0.000 1.140 1 M CA 0.000 55.404 55.300 0.173 0.000 0.988 1 M CB 0.000 32.673 32.600 0.122 0.000 1.302 2 Y N -0.205 120.128 120.300 0.054 0.000 2.562 2 Y HA 0.905 5.455 4.550 -0.000 0.000 0.343 2 Y C -0.054 175.900 175.900 0.091 0.000 1.025 2 Y CA -0.824 57.318 58.100 0.070 0.000 1.082 2 Y CB 2.199 40.695 38.460 0.061 0.000 1.264 2 Y HN 0.818 nan 8.280 nan 0.000 0.478 3 A N 0.765 123.665 122.820 0.134 0.000 2.566 3 A HA 0.864 5.184 4.320 -0.000 0.000 0.290 3 A C -1.895 175.794 177.584 0.175 0.000 1.071 3 A CA -0.272 51.870 52.037 0.174 0.000 0.658 3 A CB 0.991 20.109 19.000 0.196 0.000 1.285 3 A HN 1.138 nan 8.150 nan 0.000 0.427 4 V N -2.174 117.926 119.914 0.310 0.000 3.108 4 V HA 0.927 5.047 4.120 -0.000 0.000 0.287 4 V C -0.873 175.488 176.094 0.444 0.000 1.436 4 V CA -0.489 61.960 62.300 0.248 0.000 1.001 4 V CB 0.739 32.637 31.823 0.126 0.000 1.141 4 V HN 2.535 nan 8.190 nan 0.000 0.443 5 F N -0.278 119.644 119.950 -0.047 0.000 2.985 5 F HA 0.687 5.214 4.527 -0.000 0.000 0.332 5 F C -1.147 174.558 175.800 -0.158 0.000 1.126 5 F CA -0.975 56.958 58.000 -0.110 0.000 0.884 5 F CB 1.461 40.364 39.000 -0.163 0.000 1.361 5 F HN 0.731 nan 8.300 nan 0.000 0.450 6 Q N 2.252 121.995 119.800 -0.095 0.000 2.472 6 Q HA 0.445 4.785 4.340 -0.000 0.000 0.227 6 Q C 0.467 176.337 176.000 -0.216 0.000 1.156 6 Q CA 0.385 56.081 55.803 -0.177 0.000 0.924 6 Q CB 0.850 29.557 28.738 -0.052 0.000 1.354 6 Q HN 0.856 nan 8.270 nan 0.000 0.525 7 S N 2.109 117.554 115.700 -0.424 0.000 2.455 7 S HA -0.018 4.452 4.470 -0.000 0.000 0.199 7 S C 1.421 175.971 174.600 -0.084 0.000 1.169 7 S CA 0.686 58.722 58.200 -0.274 0.000 1.503 7 S CB -1.075 62.073 63.200 -0.086 0.000 0.960 7 S HN 0.615 nan 8.310 nan 0.000 0.385 8 G N -0.053 108.722 108.800 -0.043 0.000 2.524 8 G HA2 0.443 4.403 3.960 -0.000 0.000 0.210 8 G HA3 0.443 4.403 3.960 -0.000 0.000 0.210 8 G C 1.052 175.938 174.900 -0.023 0.000 1.187 8 G CA 0.463 45.566 45.100 0.004 0.000 0.825 8 G HN 0.957 nan 8.290 nan 0.000 0.558 9 G N -1.024 107.742 108.800 -0.058 0.000 3.873 9 G HA2 0.412 4.372 3.960 -0.000 0.000 0.232 9 G HA3 0.412 4.372 3.960 -0.000 0.000 0.232 9 G C 0.105 174.938 174.900 -0.112 0.000 1.097 9 G CA -0.185 44.879 45.100 -0.059 0.000 0.889 9 G HN 0.345 nan 8.290 nan 0.000 0.532 10 K N 0.244 120.527 120.400 -0.196 0.000 2.331 10 K HA 0.704 5.024 4.320 -0.000 0.000 0.238 10 K C -0.099 176.218 176.600 -0.472 0.000 1.058 10 K CA -0.580 55.526 56.287 -0.301 0.000 0.871 10 K CB 1.142 33.434 32.500 -0.347 0.000 1.292 10 K HN 0.046 nan 8.250 nan 0.000 0.470 11 Q N 0.142 119.638 119.800 -0.507 0.000 2.180 11 Q HA 0.444 4.784 4.340 -0.000 0.000 0.241 11 Q C -0.984 174.533 176.000 -0.805 0.000 0.970 11 Q CA -0.657 54.818 55.803 -0.547 0.000 0.919 11 Q CB 1.497 30.062 28.738 -0.288 0.000 1.222 11 Q HN 0.507 nan 8.270 nan 0.000 0.482 12 H N -0.222 118.527 119.070 -0.535 0.000 3.029 12 H HA 0.251 4.807 4.556 -0.000 0.000 0.358 12 H C -1.133 174.051 175.328 -0.240 0.000 1.129 12 H CA -0.627 55.163 56.048 -0.430 0.000 1.230 12 H CB 1.610 31.011 29.762 -0.601 0.000 1.827 12 H HN 0.258 nan 8.280 nan 0.000 0.530 13 R N 3.616 124.109 120.500 -0.013 0.000 3.256 13 R HA 0.260 4.600 4.340 -0.000 0.000 0.263 13 R C -0.923 175.351 176.300 -0.044 0.000 1.388 13 R CA -0.308 55.739 56.100 -0.089 0.000 1.580 13 R CB 0.265 30.419 30.300 -0.244 0.000 1.255 13 R HN 0.344 nan 8.270 nan 0.000 0.640 14 V N 1.680 121.653 119.914 0.097 0.000 2.904 14 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 14 V C -0.033 176.117 176.094 0.093 0.000 1.067 14 V CA -0.054 62.307 62.300 0.102 0.000 1.044 14 V CB 1.905 33.843 31.823 0.190 0.000 1.050 14 V HN 0.760 nan 8.190 nan 0.000 0.475 15 S N 3.692 119.443 115.700 0.085 0.000 2.715 15 S HA 0.536 5.006 4.470 -0.000 0.000 0.307 15 S C -0.480 174.167 174.600 0.078 0.000 1.119 15 S CA -0.810 57.451 58.200 0.101 0.000 0.937 15 S CB 1.603 64.870 63.200 0.111 0.000 1.150 15 S HN 0.748 nan 8.310 nan 0.000 0.521 16 E N 0.743 120.986 120.200 0.072 0.000 2.341 16 E HA 0.365 4.715 4.350 -0.000 0.000 0.256 16 E C 1.017 177.643 176.600 0.043 0.000 1.125 16 E CA 1.271 57.702 56.400 0.050 0.000 0.939 16 E CB 0.298 30.024 29.700 0.043 0.000 0.991 16 E HN 1.008 nan 8.360 nan 0.000 0.458 17 G N 4.011 112.834 108.800 0.038 0.000 3.102 17 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.200 17 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.200 17 G C -0.057 174.864 174.900 0.035 0.000 1.685 17 G CA -0.154 44.966 45.100 0.033 0.000 1.299 17 G HN 0.590 nan 8.290 nan 0.000 0.576 18 Q N 2.142 121.965 119.800 0.039 0.000 2.398 18 Q HA 0.376 4.716 4.340 -0.000 0.000 0.329 18 Q C 0.324 176.345 176.000 0.034 0.000 1.079 18 Q CA 0.941 56.765 55.803 0.035 0.000 1.041 18 Q CB -0.130 28.629 28.738 0.035 0.000 1.084 18 Q HN 0.889 nan 8.270 nan 0.000 0.386 19 T N 0.045 114.617 114.554 0.030 0.000 2.882 19 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 19 T C 0.114 174.821 174.700 0.012 0.000 0.992 19 T CA -0.394 61.724 62.100 0.032 0.000 1.076 19 T CB 1.407 70.297 68.868 0.037 0.000 0.961 19 T HN 0.797 nan 8.240 nan 0.000 0.490 20 V N 0.801 120.713 119.914 -0.004 0.000 3.040 20 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 20 V C -0.535 175.534 176.094 -0.041 0.000 1.115 20 V CA -1.706 60.544 62.300 -0.084 0.000 0.998 20 V CB 1.808 33.467 31.823 -0.273 0.000 1.042 20 V HN 1.266 nan 8.190 nan 0.000 0.433 21 R N 2.628 123.109 120.500 -0.032 0.000 2.589 21 R HA 0.936 5.276 4.340 -0.000 0.000 0.293 21 R C -1.200 175.153 176.300 0.088 0.000 0.963 21 R CA -0.800 55.357 56.100 0.094 0.000 0.905 21 R CB 1.737 32.192 30.300 0.258 0.000 1.144 21 R HN 0.827 nan 8.270 nan 0.000 0.459 22 L N -0.935 120.373 121.223 0.141 0.000 2.251 22 L HA 0.540 4.880 4.340 -0.000 0.000 0.244 22 L C -0.399 176.563 176.870 0.153 0.000 1.095 22 L CA -1.653 53.289 54.840 0.170 0.000 0.910 22 L CB 1.106 43.253 42.059 0.147 0.000 1.516 22 L HN 0.424 nan 8.230 nan 0.000 0.429 23 E N 1.965 122.236 120.200 0.118 0.000 2.351 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.266 23 E C -0.380 176.256 176.600 0.060 0.000 1.031 23 E CA 0.091 56.553 56.400 0.103 0.000 0.911 23 E CB 0.693 30.436 29.700 0.072 0.000 0.986 23 E HN 0.414 nan 8.360 nan 0.000 0.446 24 K N 3.593 124.018 120.400 0.042 0.000 2.490 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.264 24 K C -0.788 175.745 176.600 -0.112 0.000 1.027 24 K CA 0.366 56.593 56.287 -0.100 0.000 1.139 24 K CB 0.230 32.649 32.500 -0.136 0.000 0.792 24 K HN 0.209 nan 8.250 nan 0.000 0.479 25 L N 4.402 125.528 121.223 -0.161 0.000 2.346 25 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 25 L C -0.077 176.723 176.870 -0.118 0.000 1.007 25 L CA -0.179 54.619 54.840 -0.069 0.000 0.818 25 L CB 1.454 43.536 42.059 0.038 0.000 1.284 25 L HN 0.645 nan 8.230 nan 0.000 0.424 26 D N 2.402 122.762 120.400 -0.068 0.000 2.885 26 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 26 D C -0.028 176.265 176.300 -0.011 0.000 1.129 26 D CA 0.356 54.322 54.000 -0.058 0.000 0.991 26 D CB 0.027 40.797 40.800 -0.051 0.000 1.137 26 D HN 0.115 nan 8.370 nan 0.000 0.459 27 I N 0.743 121.332 120.570 0.030 0.000 2.693 27 I HA 0.441 4.611 4.170 -0.000 0.000 0.303 27 I C 0.912 177.099 176.117 0.117 0.000 1.025 27 I CA -1.574 59.760 61.300 0.058 0.000 1.086 27 I CB 1.093 39.125 38.000 0.054 0.000 1.268 27 I HN -0.006 nan 8.210 nan 0.000 0.440 28 A N 3.306 126.149 122.820 0.038 0.000 2.521 28 A HA 0.166 4.486 4.320 -0.000 0.000 0.237 28 A C 1.359 178.906 177.584 -0.062 0.000 1.087 28 A CA 0.368 52.404 52.037 -0.002 0.000 0.777 28 A CB -0.230 18.754 19.000 -0.027 0.000 1.035 28 A HN 0.866 nan 8.150 nan 0.000 0.510 29 T N 0.463 114.924 114.554 -0.154 0.000 2.803 29 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 29 T C 0.983 175.562 174.700 -0.201 0.000 1.052 29 T CA 1.733 63.650 62.100 -0.305 0.000 1.136 29 T CB -0.189 68.545 68.868 -0.222 0.000 0.864 29 T HN 1.240 nan 8.240 nan 0.000 0.467 30 G N 0.832 109.565 108.800 -0.111 0.000 3.113 30 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 30 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 30 G C -0.938 173.931 174.900 -0.052 0.000 1.606 30 G CA -0.471 44.584 45.100 -0.076 0.000 1.060 30 G HN 0.202 nan 8.290 nan 0.000 0.540 31 E N 0.295 120.469 120.200 -0.044 0.000 2.454 31 E HA 0.507 4.857 4.350 -0.000 0.000 0.279 31 E C -0.998 175.573 176.600 -0.049 0.000 1.029 31 E CA -0.834 55.541 56.400 -0.043 0.000 0.831 31 E CB 2.145 31.820 29.700 -0.041 0.000 1.405 31 E HN 0.265 nan 8.360 nan 0.000 0.463 32 T N 1.021 115.536 114.554 -0.065 0.000 2.824 32 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 32 T C -0.438 174.178 174.700 -0.139 0.000 0.995 32 T CA -0.695 61.350 62.100 -0.092 0.000 1.009 32 T CB 1.047 69.864 68.868 -0.085 0.000 0.955 32 T HN 0.313 nan 8.240 nan 0.000 0.452 33 V N 0.405 120.187 119.914 -0.219 0.000 2.823 33 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 33 V C -0.824 174.938 176.094 -0.553 0.000 1.072 33 V CA -1.112 60.972 62.300 -0.359 0.000 0.937 33 V CB 2.122 33.697 31.823 -0.413 0.000 1.013 33 V HN 0.855 nan 8.190 nan 0.000 0.430 34 E N 2.452 122.325 120.200 -0.545 0.000 2.187 34 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 34 E C -1.867 174.389 176.600 -0.573 0.000 0.896 34 E CA -0.466 55.630 56.400 -0.507 0.000 0.766 34 E CB 2.388 31.936 29.700 -0.254 0.000 1.142 34 E HN 0.665 nan 8.360 nan 0.000 0.408 35 F N 1.313 121.143 119.950 -0.200 0.000 2.293 35 F HA 0.306 4.833 4.527 -0.000 0.000 0.370 35 F C 0.774 176.453 175.800 -0.202 0.000 1.090 35 F CA -0.735 57.135 58.000 -0.217 0.000 1.133 35 F CB 1.229 39.976 39.000 -0.421 0.000 1.360 35 F HN 0.556 nan 8.300 nan 0.000 0.489 36 A N 2.045 124.859 122.820 -0.011 0.000 2.503 36 A HA 0.270 4.590 4.320 -0.000 0.000 0.263 36 A C 0.952 178.436 177.584 -0.166 0.000 1.360 36 A CA 0.011 52.011 52.037 -0.062 0.000 0.969 36 A CB -0.635 18.334 19.000 -0.051 0.000 1.000 36 A HN 0.678 nan 8.150 nan 0.000 0.530 37 E N -0.932 119.139 120.200 -0.215 0.000 2.526 37 E HA 0.157 4.507 4.350 -0.000 0.000 0.208 37 E C 0.363 176.725 176.600 -0.397 0.000 0.997 37 E CA -0.238 55.772 56.400 -0.651 0.000 0.961 37 E CB 0.321 29.724 29.700 -0.496 0.000 1.030 37 E HN 0.258 nan 8.360 nan 0.000 0.483 38 V N 2.352 122.232 119.914 -0.058 0.000 2.814 38 V HA -0.034 4.086 4.120 -0.000 0.000 0.307 38 V C 0.240 176.469 176.094 0.224 0.000 1.089 38 V CA 0.685 63.054 62.300 0.115 0.000 1.212 38 V CB 0.277 32.147 31.823 0.077 0.000 0.912 38 V HN 0.450 nan 8.190 nan 0.000 0.497 39 L N 4.431 125.819 121.223 0.274 0.000 3.313 39 L HA 0.691 5.031 4.340 -0.000 0.000 0.320 39 L C -0.384 176.599 176.870 0.188 0.000 1.304 39 L CA -0.133 54.881 54.840 0.289 0.000 0.920 39 L CB 0.242 42.528 42.059 0.378 0.000 1.357 39 L HN 0.631 nan 8.230 nan 0.000 0.602 40 M N 2.032 121.735 119.600 0.172 0.000 2.400 40 M HA 0.366 4.846 4.480 -0.000 0.000 0.241 40 M C -2.305 174.103 176.300 0.181 0.000 0.946 40 M CA -0.125 55.273 55.300 0.163 0.000 0.815 40 M CB 2.248 34.949 32.600 0.168 0.000 2.182 40 M HN 0.085 nan 8.290 nan 0.000 0.487 41 I N 1.536 122.202 120.570 0.160 0.000 2.689 41 I HA 0.693 4.863 4.170 -0.000 0.000 0.299 41 I C 0.568 176.762 176.117 0.128 0.000 1.059 41 I CA -0.361 61.032 61.300 0.154 0.000 1.055 41 I CB 1.353 39.413 38.000 0.100 0.000 1.243 41 I HN 0.867 nan 8.210 nan 0.000 0.425 42 A N 5.211 128.097 122.820 0.110 0.000 2.536 42 A HA 0.224 4.544 4.320 -0.000 0.000 0.219 42 A C 1.000 178.561 177.584 -0.038 0.000 1.926 42 A CA 1.065 53.073 52.037 -0.048 0.000 0.710 42 A CB -0.649 18.231 19.000 -0.201 0.000 1.364 42 A HN 0.987 nan 8.150 nan 0.000 0.522 43 N N -0.867 117.816 118.700 -0.029 0.000 1.165 43 N HA -0.282 4.458 4.740 -0.000 0.000 0.104 43 N C 1.261 176.753 175.510 -0.030 0.000 0.736 43 N CA 1.827 54.866 53.050 -0.017 0.000 0.825 43 N CB -1.662 36.829 38.487 0.007 0.000 1.022 43 N HN 1.093 nan 8.380 nan 0.000 0.678 44 G N 0.427 109.219 108.800 -0.015 0.000 2.806 44 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 44 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 44 G C 0.373 175.261 174.900 -0.021 0.000 1.331 44 G CA 1.656 46.746 45.100 -0.016 0.000 0.807 44 G HN 0.836 nan 8.290 nan 0.000 0.644 45 E N 1.636 121.830 120.200 -0.010 0.000 2.113 45 E HA 0.240 4.590 4.350 -0.000 0.000 0.273 45 E C 0.113 176.711 176.600 -0.003 0.000 0.924 45 E CA -0.505 55.890 56.400 -0.009 0.000 0.764 45 E CB 0.894 30.594 29.700 -0.001 0.000 1.104 45 E HN 0.658 nan 8.360 nan 0.000 0.406 46 E N 1.553 121.746 120.200 -0.012 0.000 2.502 46 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 46 E C -0.358 176.260 176.600 0.030 0.000 0.974 46 E CA -0.095 56.308 56.400 0.005 0.000 0.936 46 E CB 0.543 30.241 29.700 -0.004 0.000 0.926 46 E HN 0.055 nan 8.360 nan 0.000 0.459 47 V N 3.214 123.159 119.914 0.052 0.000 2.615 47 V HA 0.043 4.163 4.120 -0.000 0.000 0.308 47 V C -0.041 176.094 176.094 0.070 0.000 1.257 47 V CA -0.746 61.588 62.300 0.055 0.000 1.454 47 V CB -1.069 30.790 31.823 0.059 0.000 1.537 47 V HN 0.654 nan 8.190 nan 0.000 0.566 48 K N 1.495 121.934 120.400 0.065 0.000 1.985 48 K HA 0.189 4.509 4.320 -0.000 0.000 0.234 48 K C 0.111 176.742 176.600 0.052 0.000 1.140 48 K CA -0.119 56.209 56.287 0.069 0.000 1.141 48 K CB -0.870 31.666 32.500 0.060 0.000 1.165 48 K HN 0.600 nan 8.250 nan 0.000 0.301 49 I N -0.633 119.973 120.570 0.060 0.000 2.989 49 I HA -0.022 4.148 4.170 -0.000 0.000 0.311 49 I C 1.182 177.306 176.117 0.013 0.000 1.221 49 I CA 0.506 61.831 61.300 0.042 0.000 1.449 49 I CB 0.333 38.369 38.000 0.060 0.000 1.325 49 I HN 0.531 nan 8.210 nan 0.000 0.557 50 G N 5.286 114.087 108.800 0.001 0.000 2.539 50 G HA2 0.274 4.234 3.960 -0.000 0.000 0.215 50 G HA3 0.274 4.234 3.960 -0.000 0.000 0.215 50 G C 0.551 175.428 174.900 -0.038 0.000 1.141 50 G CA 0.576 45.668 45.100 -0.013 0.000 0.806 50 G HN 0.901 nan 8.290 nan 0.000 0.533 51 V N -2.973 116.914 119.914 -0.045 0.000 2.732 51 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 51 V C -2.737 173.264 176.094 -0.155 0.000 1.053 51 V CA -3.256 58.995 62.300 -0.081 0.000 0.957 51 V CB 1.722 33.516 31.823 -0.049 0.000 1.018 51 V HN -0.129 nan 8.190 nan 0.000 0.452 52 P HA 0.008 nan 4.420 nan 0.000 0.248 52 P C -0.534 176.382 177.300 -0.640 0.000 1.127 52 P CA 0.896 63.572 63.100 -0.708 0.000 0.801 52 P CB -0.730 30.564 31.700 -0.676 0.000 0.732 53 F N -0.696 119.278 119.950 0.039 0.000 2.174 53 F HA -0.269 4.258 4.527 -0.000 0.000 0.316 53 F C 0.566 176.392 175.800 0.044 0.000 0.129 53 F CA -0.087 57.942 58.000 0.050 0.000 0.907 53 F CB -1.426 37.608 39.000 0.057 0.000 4.109 53 F HN 0.198 nan 8.300 nan 0.000 0.156 54 V N 2.429 122.508 119.914 0.276 0.000 2.394 54 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 54 V C 0.755 176.933 176.094 0.140 0.000 1.031 54 V CA -0.028 62.365 62.300 0.155 0.000 0.881 54 V CB 1.227 33.122 31.823 0.120 0.000 0.982 54 V HN 0.827 nan 8.190 nan 0.000 0.451 55 D N 4.685 125.145 120.400 0.101 0.000 2.220 55 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 55 D C 0.802 177.144 176.300 0.070 0.000 1.001 55 D CA 1.814 55.863 54.000 0.082 0.000 0.875 55 D CB -0.233 40.601 40.800 0.055 0.000 0.921 55 D HN 0.768 nan 8.370 nan 0.000 0.454 56 G N -2.138 106.699 108.800 0.062 0.000 3.251 56 G HA2 0.567 4.527 3.960 -0.000 0.000 0.248 56 G HA3 0.567 4.527 3.960 -0.000 0.000 0.248 56 G C 0.136 175.062 174.900 0.044 0.000 1.320 56 G CA -0.151 44.976 45.100 0.044 0.000 0.982 56 G HN 0.735 nan 8.290 nan 0.000 0.575 57 G N -2.517 106.299 108.800 0.027 0.000 2.801 57 G HA2 0.337 4.297 3.960 -0.000 0.000 0.686 57 G HA3 0.337 4.297 3.960 -0.000 0.000 0.686 57 G C -0.457 174.449 174.900 0.010 0.000 1.507 57 G CA 0.216 45.329 45.100 0.021 0.000 0.980 57 G HN 1.745 nan 8.290 nan 0.000 0.589 58 V N 1.938 121.847 119.914 -0.008 0.000 3.156 58 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 58 V C -0.840 175.222 176.094 -0.053 0.000 1.468 58 V CA -0.668 61.611 62.300 -0.035 0.000 1.047 58 V CB 2.182 33.973 31.823 -0.053 0.000 1.078 58 V HN 1.146 nan 8.190 nan 0.000 0.468 59 I N 2.107 122.620 120.570 -0.094 0.000 2.512 59 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 59 I C -0.584 175.438 176.117 -0.159 0.000 1.069 59 I CA -0.627 60.604 61.300 -0.115 0.000 1.056 59 I CB 1.932 39.819 38.000 -0.188 0.000 1.229 59 I HN 0.439 nan 8.210 nan 0.000 0.429 60 K N 4.451 124.776 120.400 -0.125 0.000 2.123 60 K HA 0.933 5.253 4.320 -0.000 0.000 0.248 60 K C -0.631 175.904 176.600 -0.109 0.000 0.969 60 K CA -0.751 55.445 56.287 -0.153 0.000 0.882 60 K CB 2.464 34.900 32.500 -0.107 0.000 1.080 60 K HN 0.744 nan 8.250 nan 0.000 0.441 61 A N 1.484 124.228 122.820 -0.127 0.000 2.590 61 A HA 0.341 4.661 4.320 -0.000 0.000 0.294 61 A C -1.800 175.752 177.584 -0.054 0.000 1.046 61 A CA -0.709 51.300 52.037 -0.048 0.000 0.684 61 A CB 1.506 20.531 19.000 0.042 0.000 1.279 61 A HN 0.693 nan 8.150 nan 0.000 0.415 62 E N 0.370 120.560 120.200 -0.017 0.000 2.191 62 E HA 0.574 4.924 4.350 -0.000 0.000 0.274 62 E C -0.290 176.316 176.600 0.009 0.000 0.948 62 E CA -0.478 55.912 56.400 -0.018 0.000 0.802 62 E CB 1.695 31.383 29.700 -0.020 0.000 1.137 62 E HN 1.365 nan 8.360 nan 0.000 0.397 63 V N 2.123 122.041 119.914 0.008 0.000 2.530 63 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 63 V C -0.146 175.936 176.094 -0.020 0.000 1.048 63 V CA -0.677 61.642 62.300 0.031 0.000 0.997 63 V CB 1.166 33.032 31.823 0.071 0.000 0.987 63 V HN 0.461 nan 8.190 nan 0.000 0.477 64 V N 4.393 124.299 119.914 -0.014 0.000 2.225 64 V HA 0.784 4.904 4.120 -0.000 0.000 0.264 64 V C 0.657 176.704 176.094 -0.078 0.000 1.067 64 V CA -0.059 62.217 62.300 -0.040 0.000 0.903 64 V CB -0.695 31.124 31.823 -0.007 0.000 1.136 64 V HN 2.082 nan 8.190 nan 0.000 0.456 65 A N 2.193 124.914 122.820 -0.166 0.000 2.435 65 A HA -0.089 4.231 4.320 -0.000 0.000 0.686 65 A C 0.187 177.643 177.584 -0.212 0.000 0.139 65 A CA 0.351 52.255 52.037 -0.221 0.000 0.030 65 A CB -0.797 18.140 19.000 -0.105 0.000 3.973 65 A HN 0.821 nan 8.150 nan 0.000 0.548 66 H N 0.952 119.913 119.070 -0.182 0.000 3.456 66 H HA 0.833 5.389 4.556 -0.000 0.000 0.139 66 H C 1.294 176.434 175.328 -0.312 0.000 1.563 66 H CA 0.390 56.254 56.048 -0.305 0.000 1.646 66 H CB -0.269 29.434 29.762 -0.099 0.000 0.902 66 H HN 2.376 nan 8.280 nan 0.000 0.830 67 G N -0.652 108.284 108.800 0.227 0.000 2.331 67 G HA2 0.057 4.017 3.960 -0.000 0.000 0.402 67 G HA3 0.057 4.017 3.960 -0.000 0.000 0.402 67 G C -1.335 173.896 174.900 0.552 0.000 1.275 67 G CA -0.958 44.385 45.100 0.404 0.000 1.003 67 G HN 0.388 nan 8.290 nan 0.000 0.500 68 R N 0.194 120.831 120.500 0.227 0.000 2.439 68 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 68 R C 0.854 177.051 176.300 -0.171 0.000 0.955 68 R CA -0.059 55.934 56.100 -0.177 0.000 0.853 68 R CB 1.565 31.496 30.300 -0.615 0.000 1.171 68 R HN 1.040 nan 8.270 nan 0.000 0.449 69 G N 1.961 110.561 108.800 -0.334 0.000 2.647 69 G HA2 0.012 3.972 3.960 -0.000 0.000 0.271 69 G HA3 0.012 3.972 3.960 -0.000 0.000 0.271 69 G C 0.132 174.863 174.900 -0.281 0.000 1.300 69 G CA -0.349 44.476 45.100 -0.457 0.000 0.997 69 G HN 0.569 nan 8.290 nan 0.000 0.533 70 E N -0.588 119.473 120.200 -0.232 0.000 2.570 70 E HA 0.176 4.526 4.350 -0.000 0.000 0.263 70 E C 0.213 176.731 176.600 -0.137 0.000 1.390 70 E CA -0.180 56.127 56.400 -0.154 0.000 1.115 70 E CB 0.200 29.828 29.700 -0.120 0.000 0.970 70 E HN 0.490 nan 8.360 nan 0.000 0.545 71 K N -0.693 119.649 120.400 -0.098 0.000 2.123 71 K HA 0.529 4.849 4.320 -0.000 0.000 0.259 71 K C -1.256 175.320 176.600 -0.040 0.000 0.960 71 K CA -0.723 55.519 56.287 -0.075 0.000 0.872 71 K CB 1.319 33.781 32.500 -0.064 0.000 1.079 71 K HN 0.500 nan 8.250 nan 0.000 0.440 72 V N 1.402 121.312 119.914 -0.007 0.000 2.498 72 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 72 V C -0.939 175.167 176.094 0.020 0.000 1.015 72 V CA -1.219 61.089 62.300 0.013 0.000 0.867 72 V CB 1.053 32.900 31.823 0.040 0.000 1.025 72 V HN 0.606 nan 8.190 nan 0.000 0.441 73 K N 4.570 124.970 120.400 -0.000 0.000 2.412 73 K HA 0.497 4.817 4.320 -0.000 0.000 0.281 73 K C -0.510 176.088 176.600 -0.004 0.000 1.027 73 K CA 0.115 56.400 56.287 -0.004 0.000 0.989 73 K CB 1.673 34.163 32.500 -0.015 0.000 0.935 73 K HN 0.777 nan 8.250 nan 0.000 0.475 74 I N 3.273 123.842 120.570 -0.003 0.000 2.382 74 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 74 I C -0.471 175.637 176.117 -0.015 0.000 1.007 74 I CA -0.964 60.331 61.300 -0.009 0.000 1.142 74 I CB 1.587 39.582 38.000 -0.009 0.000 1.289 74 I HN 0.097 nan 8.210 nan 0.000 0.453 75 V N 6.654 126.558 119.914 -0.016 0.000 2.472 75 V HA 0.383 4.503 4.120 -0.000 0.000 0.290 75 V C 0.127 176.209 176.094 -0.021 0.000 1.037 75 V CA -0.726 61.561 62.300 -0.022 0.000 0.908 75 V CB 1.684 33.497 31.823 -0.016 0.000 0.985 75 V HN 0.618 nan 8.190 nan 0.000 0.454 76 K N 4.484 124.841 120.400 -0.071 0.000 2.842 76 K HA 0.350 4.670 4.320 -0.000 0.000 0.176 76 K C -1.154 175.279 176.600 -0.278 0.000 1.080 76 K CA -0.233 55.972 56.287 -0.137 0.000 0.954 76 K CB 1.100 33.496 32.500 -0.173 0.000 1.203 76 K HN 0.610 nan 8.250 nan 0.000 0.611 77 F N 1.913 121.732 119.950 -0.218 0.000 2.410 77 F HA 0.375 4.902 4.527 -0.000 0.000 0.349 77 F C -0.258 175.502 175.800 -0.066 0.000 1.117 77 F CA -0.725 57.164 58.000 -0.185 0.000 1.104 77 F CB 0.781 39.717 39.000 -0.106 0.000 1.122 77 F HN 0.111 nan 8.300 nan 0.000 0.483 78 R N 7.294 127.318 120.500 -0.793 0.000 2.337 78 R HA 0.364 4.704 4.340 -0.000 0.000 0.319 78 R C -0.362 175.429 176.300 -0.847 0.000 0.954 78 R CA -0.917 54.874 56.100 -0.515 0.000 0.840 78 R CB 0.839 31.141 30.300 0.003 0.000 1.164 78 R HN 0.938 nan 8.270 nan 0.000 0.472 79 R N 3.018 123.115 120.500 -0.671 0.000 2.774 79 R HA 0.159 4.499 4.340 -0.000 0.000 0.269 79 R C -0.039 176.175 176.300 -0.143 0.000 1.068 79 R CA -0.164 55.728 56.100 -0.346 0.000 1.180 79 R CB 0.453 30.768 30.300 0.025 0.000 1.077 79 R HN 0.767 nan 8.270 nan 0.000 0.513 80 R N -1.503 118.973 120.500 -0.039 0.000 4.018 80 R HA -0.192 4.148 4.340 -0.000 0.000 0.412 80 R C -0.394 175.891 176.300 -0.025 0.000 1.112 80 R CA 1.900 57.992 56.100 -0.013 0.000 1.358 80 R CB -1.118 29.176 30.300 -0.009 0.000 1.925 80 R HN 0.631 nan 8.270 nan 0.000 0.561 81 K N -0.158 120.215 120.400 -0.045 0.000 2.354 81 K HA 0.297 4.617 4.320 -0.000 0.000 0.238 81 K C 0.316 176.970 176.600 0.090 0.000 1.068 81 K CA -0.712 55.576 56.287 0.001 0.000 0.925 81 K CB 0.321 32.817 32.500 -0.006 0.000 1.286 81 K HN -0.037 nan 8.250 nan 0.000 0.500 82 H N -0.118 118.954 119.070 0.003 0.000 2.550 82 H HA 0.220 4.776 4.556 -0.000 0.000 0.304 82 H C -1.195 174.192 175.328 0.098 0.000 1.086 82 H CA -0.399 55.670 56.048 0.034 0.000 1.089 82 H CB -0.729 29.052 29.762 0.031 0.000 1.528 82 H HN 0.362 nan 8.280 nan 0.000 0.539 83 Y N 0.690 120.964 120.300 -0.042 0.000 2.342 83 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 83 Y C -0.312 175.525 175.900 -0.104 0.000 1.067 83 Y CA -0.907 57.140 58.100 -0.089 0.000 1.128 83 Y CB 0.714 39.111 38.460 -0.105 0.000 1.200 83 Y HN 0.060 nan 8.280 nan 0.000 0.464 84 R N 5.490 125.733 120.500 -0.428 0.000 2.808 84 R HA 0.274 4.614 4.340 -0.000 0.000 0.254 84 R C -2.233 173.863 176.300 -0.341 0.000 1.145 84 R CA -0.580 55.321 56.100 -0.332 0.000 1.066 84 R CB 1.646 31.941 30.300 -0.009 0.000 1.268 84 R HN 0.832 nan 8.270 nan 0.000 0.447 85 K N 2.675 122.880 120.400 -0.325 0.000 2.502 85 K HA 0.390 4.710 4.320 -0.000 0.000 0.257 85 K C -1.329 175.214 176.600 -0.095 0.000 0.938 85 K CA -0.856 55.322 56.287 -0.182 0.000 0.819 85 K CB 2.750 35.139 32.500 -0.184 0.000 1.333 85 K HN 0.467 nan 8.250 nan 0.000 0.434 86 Q N 1.297 121.067 119.800 -0.050 0.000 2.372 86 Q HA 0.376 4.716 4.340 -0.000 0.000 0.273 86 Q C -1.723 174.270 176.000 -0.012 0.000 1.078 86 Q CA -0.680 55.105 55.803 -0.030 0.000 0.806 86 Q CB 2.965 31.687 28.738 -0.026 0.000 1.332 86 Q HN 0.375 nan 8.270 nan 0.000 0.435 87 Q N 0.815 120.613 119.800 -0.004 0.000 2.327 87 Q HA 0.605 4.945 4.340 -0.000 0.000 0.265 87 Q C -1.404 174.609 176.000 0.022 0.000 0.993 87 Q CA -0.523 55.287 55.803 0.012 0.000 0.885 87 Q CB 1.757 30.506 28.738 0.019 0.000 1.379 87 Q HN 0.850 nan 8.270 nan 0.000 0.408 88 G N 1.544 110.361 108.800 0.029 0.000 2.389 88 G HA2 0.538 4.498 3.960 -0.000 0.000 0.328 88 G HA3 0.538 4.498 3.960 -0.000 0.000 0.328 88 G C -1.458 173.493 174.900 0.085 0.000 1.133 88 G CA -0.005 45.116 45.100 0.035 0.000 0.891 88 G HN 0.616 nan 8.290 nan 0.000 0.485 89 H N -0.124 118.920 119.070 -0.043 0.000 2.821 89 H HA 0.639 5.195 4.556 -0.000 0.000 0.373 89 H C 0.715 175.995 175.328 -0.080 0.000 1.165 89 H CA -0.893 55.125 56.048 -0.051 0.000 1.154 89 H CB 2.055 31.797 29.762 -0.034 0.000 1.765 89 H HN 0.429 nan 8.280 nan 0.000 0.549 90 R N 1.032 121.173 120.500 -0.598 0.000 2.646 90 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 90 R C -0.655 175.366 176.300 -0.465 0.000 0.928 90 R CA -0.073 55.773 56.100 -0.423 0.000 1.010 90 R CB 0.717 30.792 30.300 -0.374 0.000 1.516 90 R HN 0.737 nan 8.270 nan 0.000 0.621 91 Q N -0.588 118.792 119.800 -0.700 0.000 3.244 91 Q HA -0.221 4.119 4.340 -0.000 0.000 0.024 91 Q C -1.563 174.319 176.000 -0.198 0.000 1.715 91 Q CA 0.804 56.430 55.803 -0.296 0.000 0.237 91 Q CB -0.267 28.447 28.738 -0.039 0.000 0.588 91 Q HN 0.227 nan 8.270 nan 0.000 0.322 92 W N 3.875 125.207 121.300 0.054 0.000 2.390 92 W HA 0.770 5.430 4.660 -0.000 0.000 0.362 92 W C 0.115 176.818 176.519 0.306 0.000 1.206 92 W CA 0.322 57.764 57.345 0.162 0.000 1.355 92 W CB 0.979 30.485 29.460 0.077 0.000 1.278 92 W HN 0.578 nan 8.180 nan 0.000 0.653 93 F N -0.268 119.869 119.950 0.312 0.000 2.704 93 F HA 0.544 5.071 4.527 -0.000 0.000 0.312 93 F C -0.970 174.922 175.800 0.154 0.000 1.108 93 F CA -1.151 56.950 58.000 0.169 0.000 1.005 93 F CB 0.707 39.777 39.000 0.117 0.000 1.277 93 F HN 0.251 nan 8.300 nan 0.000 0.445 94 T N -0.043 114.439 114.554 -0.120 0.000 2.856 94 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 94 T C -1.415 173.263 174.700 -0.036 0.000 1.008 94 T CA -0.673 61.333 62.100 -0.158 0.000 0.997 94 T CB 2.184 70.923 68.868 -0.216 0.000 0.992 94 T HN 0.643 nan 8.240 nan 0.000 0.454 95 D N 1.337 121.729 120.400 -0.013 0.000 2.185 95 D HA 0.601 5.241 4.640 -0.000 0.000 0.247 95 D C -0.119 176.225 176.300 0.073 0.000 1.027 95 D CA -0.258 53.764 54.000 0.037 0.000 0.861 95 D CB 2.157 42.965 40.800 0.014 0.000 1.202 95 D HN 0.674 nan 8.370 nan 0.000 0.453 96 V N -0.497 119.468 119.914 0.086 0.000 3.040 96 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 96 V C 0.683 176.821 176.094 0.072 0.000 1.115 96 V CA -0.854 61.504 62.300 0.097 0.000 0.998 96 V CB 2.510 34.438 31.823 0.176 0.000 1.042 96 V HN 0.496 nan 8.190 nan 0.000 0.433 97 K N 0.812 121.246 120.400 0.057 0.000 2.335 97 K HA 0.430 4.750 4.320 -0.000 0.000 0.195 97 K C -0.390 176.239 176.600 0.047 0.000 1.058 97 K CA 0.209 56.522 56.287 0.043 0.000 0.988 97 K CB 0.158 32.673 32.500 0.025 0.000 0.880 97 K HN 0.688 nan 8.250 nan 0.000 0.513 98 I N 1.671 122.273 120.570 0.054 0.000 7.989 98 I HA -0.224 3.946 4.170 -0.000 0.000 0.126 98 I C -0.113 176.018 176.117 0.024 0.000 1.847 98 I CA 1.086 62.415 61.300 0.048 0.000 2.041 98 I CB -1.124 36.919 38.000 0.072 0.000 3.747 98 I HN 0.430 nan 8.210 nan 0.000 0.170 99 T N 0.942 115.498 114.554 0.003 0.000 3.262 99 T HA 0.530 4.880 4.350 -0.000 0.000 0.300 99 T C 1.019 175.711 174.700 -0.013 0.000 0.959 99 T CA 0.080 62.178 62.100 -0.002 0.000 0.936 99 T CB 0.583 69.446 68.868 -0.008 0.000 1.169 99 T HN 0.821 nan 8.240 nan 0.000 0.532 100 G N 2.218 111.004 108.800 -0.022 0.000 2.908 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.188 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.188 100 G C 0.032 174.924 174.900 -0.015 0.000 1.903 100 G CA -0.451 44.628 45.100 -0.034 0.000 0.883 100 G HN 0.511 nan 8.290 nan 0.000 0.515 101 I N 0.429 120.990 120.570 -0.015 0.000 8.192 101 I HA -0.147 4.023 4.170 -0.000 0.000 0.126 101 I C -0.098 176.025 176.117 0.009 0.000 1.847 101 I CA 0.743 62.048 61.300 0.009 0.000 2.049 101 I CB -2.117 35.902 38.000 0.032 0.000 3.776 101 I HN 0.730 nan 8.210 nan 0.000 0.173 102 S N 4.131 119.836 115.700 0.009 0.000 2.540 102 S HA 0.914 5.384 4.470 -0.000 0.000 0.275 102 S C -0.009 174.602 174.600 0.019 0.000 1.123 102 S CA -0.283 57.922 58.200 0.009 0.000 0.907 102 S CB 2.415 65.613 63.200 -0.004 0.000 1.081 102 S HN 1.357 nan 8.310 nan 0.000 0.476 103 A N 0.000 122.832 122.820 0.020 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.052 52.037 0.025 0.000 0.836 103 A CB 0.000 19.013 19.000 0.021 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486