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 3f1f_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.666 174.700 -0.056 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 3 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 4 A N 0.473 123.249 122.820 -0.073 0.000 1.998 4 A HA 0.373 4.693 4.320 -0.000 0.000 0.180 4 A C 0.688 178.108 177.584 -0.273 0.000 1.858 4 A CA -0.106 51.817 52.037 -0.191 0.000 1.403 4 A CB -0.246 18.591 19.000 -0.271 0.000 1.550 4 A HN 0.515 nan 8.150 nan 0.000 0.385 5 Y N 1.469 121.726 120.300 -0.071 0.000 2.477 5 Y HA 0.109 4.659 4.550 -0.000 0.000 0.303 5 Y C 0.966 176.835 175.900 -0.051 0.000 1.202 5 Y CA 0.475 58.529 58.100 -0.077 0.000 1.282 5 Y CB 0.343 38.753 38.460 -0.082 0.000 1.071 5 Y HN 0.254 nan 8.280 nan 0.000 0.510 6 D N -1.369 119.055 120.400 0.040 0.000 2.360 6 D HA -0.002 4.638 4.640 -0.000 0.000 0.210 6 D C 1.966 178.263 176.300 -0.005 0.000 1.047 6 D CA 0.458 54.468 54.000 0.017 0.000 0.854 6 D CB 0.365 41.151 40.800 -0.024 0.000 0.936 6 D HN 0.175 nan 8.370 nan 0.000 0.514 7 V N 0.943 120.844 119.914 -0.023 0.000 2.256 7 V HA -0.085 4.035 4.120 -0.000 0.000 0.240 7 V C 0.969 177.082 176.094 0.031 0.000 1.036 7 V CA 0.658 62.958 62.300 0.001 0.000 1.008 7 V CB -0.275 31.530 31.823 -0.030 0.000 0.648 7 V HN 0.025 nan 8.190 nan 0.000 0.453 8 I N 0.898 121.453 120.570 -0.026 0.000 2.587 8 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 8 I C 0.954 177.092 176.117 0.034 0.000 1.134 8 I CA 0.799 62.054 61.300 -0.075 0.000 1.410 8 I CB -0.091 37.793 38.000 -0.192 0.000 1.392 8 I HN 0.077 nan 8.210 nan 0.000 0.545 9 L N 5.118 126.399 121.223 0.096 0.000 2.269 9 L HA 0.584 4.924 4.340 -0.000 0.000 0.200 9 L C 0.920 177.898 176.870 0.179 0.000 1.069 9 L CA 0.334 55.263 54.840 0.148 0.000 0.804 9 L CB -0.206 41.962 42.059 0.183 0.000 0.987 9 L HN 0.790 nan 8.230 nan 0.000 0.468 10 A N -0.930 122.048 122.820 0.264 0.000 2.590 10 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 10 A C -2.863 174.989 177.584 0.446 0.000 1.046 10 A CA -0.831 51.398 52.037 0.321 0.000 0.684 10 A CB 0.630 19.816 19.000 0.309 0.000 1.279 10 A HN -0.191 nan 8.150 nan 0.000 0.415 11 P HA 0.337 nan 4.420 nan 0.000 0.276 11 P C -0.092 177.399 177.300 0.317 0.000 1.230 11 P CA -0.116 63.230 63.100 0.409 0.000 0.776 11 P CB 1.194 33.090 31.700 0.327 0.000 0.888 12 V N 5.361 125.322 119.914 0.078 0.000 2.488 12 V HA 0.255 4.375 4.120 -0.000 0.000 0.277 12 V C -0.607 175.547 176.094 0.100 0.000 1.046 12 V CA -0.324 61.971 62.300 -0.007 0.000 0.986 12 V CB -0.391 31.078 31.823 -0.591 0.000 0.989 12 V HN 0.257 nan 8.190 nan 0.000 0.475 13 L N 7.910 129.250 121.223 0.195 0.000 2.283 13 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 13 L C 0.059 176.847 176.870 -0.136 0.000 1.033 13 L CA -0.058 54.902 54.840 0.201 0.000 0.848 13 L CB 0.860 43.113 42.059 0.323 0.000 1.226 13 L HN 0.867 nan 8.230 nan 0.000 0.429 14 S N -0.127 115.185 115.700 -0.647 0.000 2.550 14 S HA 0.392 4.862 4.470 -0.000 0.000 0.270 14 S C 0.395 174.309 174.600 -1.144 0.000 1.145 14 S CA -0.835 56.963 58.200 -0.669 0.000 0.852 14 S CB 2.108 65.106 63.200 -0.337 0.000 1.119 14 S HN 0.547 nan 8.310 nan 0.000 0.465 15 E N 2.186 121.971 120.200 -0.692 0.000 2.086 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 15 E C 1.639 178.008 176.600 -0.384 0.000 1.012 15 E CA 1.937 58.071 56.400 -0.444 0.000 0.812 15 E CB -0.276 29.307 29.700 -0.195 0.000 0.743 15 E HN 0.759 nan 8.360 nan 0.000 0.453 16 K N 0.353 120.554 120.400 -0.332 0.000 2.057 16 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 16 K C 2.138 178.538 176.600 -0.334 0.000 1.049 16 K CA 1.340 57.468 56.287 -0.264 0.000 0.931 16 K CB -0.205 32.172 32.500 -0.206 0.000 0.714 16 K HN 0.193 nan 8.250 nan 0.000 0.440 17 A N 0.191 122.748 122.820 -0.437 0.000 1.930 17 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 17 A C 1.803 178.963 177.584 -0.707 0.000 1.175 17 A CA 1.093 52.840 52.037 -0.485 0.000 0.627 17 A CB -0.660 18.098 19.000 -0.404 0.000 0.815 17 A HN 0.371 nan 8.150 nan 0.000 0.443 18 Y N -0.203 119.692 120.300 -0.674 0.000 2.242 18 Y HA 0.025 4.575 4.550 -0.000 0.000 0.291 18 Y C 2.884 178.428 175.900 -0.592 0.000 1.137 18 Y CA 0.036 57.638 58.100 -0.830 0.000 1.181 18 Y CB -1.374 36.939 38.460 -0.246 0.000 0.989 18 Y HN 0.312 nan 8.280 nan 0.000 0.527 19 A N 0.285 122.977 122.820 -0.215 0.000 2.019 19 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 19 A C 2.593 180.073 177.584 -0.173 0.000 1.164 19 A CA 1.607 53.562 52.037 -0.137 0.000 0.644 19 A CB -1.329 17.599 19.000 -0.121 0.000 0.805 19 A HN 0.452 nan 8.150 nan 0.000 0.449 20 G N -1.746 106.876 108.800 -0.298 0.000 2.534 20 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 20 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 20 G C 1.287 176.079 174.900 -0.179 0.000 1.128 20 G CA 0.548 45.497 45.100 -0.252 0.000 0.784 20 G HN 0.562 nan 8.290 nan 0.000 0.542 21 F N 1.361 121.219 119.950 -0.153 0.000 2.269 21 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 21 F C 3.025 178.709 175.800 -0.194 0.000 1.082 21 F CA 0.070 57.941 58.000 -0.214 0.000 1.360 21 F CB 0.094 39.080 39.000 -0.024 0.000 1.041 21 F HN 0.251 nan 8.300 nan 0.000 0.512 22 A N 0.329 123.179 122.820 0.049 0.000 1.849 22 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 22 A C 1.127 178.682 177.584 -0.048 0.000 1.202 22 A CA 1.311 53.350 52.037 0.003 0.000 0.629 22 A CB -0.799 18.194 19.000 -0.012 0.000 0.834 22 A HN 0.258 nan 8.150 nan 0.000 0.447 23 E N -1.447 118.703 120.200 -0.083 0.000 2.435 23 E HA 0.389 4.739 4.350 -0.000 0.000 0.254 23 E C 1.116 177.601 176.600 -0.190 0.000 1.289 23 E CA 0.641 56.976 56.400 -0.108 0.000 0.983 23 E CB 0.065 29.702 29.700 -0.105 0.000 1.010 23 E HN 0.313 nan 8.360 nan 0.000 0.509 24 G N 0.749 109.441 108.800 -0.180 0.000 3.375 24 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.247 24 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.247 24 G C -0.233 174.451 174.900 -0.359 0.000 1.343 24 G CA 0.027 44.971 45.100 -0.260 0.000 1.368 24 G HN 0.082 nan 8.290 nan 0.000 0.549 25 K N 1.243 121.397 120.400 -0.409 0.000 2.360 25 K HA 0.239 4.559 4.320 -0.000 0.000 0.235 25 K C -0.866 175.537 176.600 -0.329 0.000 1.077 25 K CA -0.378 55.730 56.287 -0.298 0.000 1.035 25 K CB 0.501 32.885 32.500 -0.194 0.000 1.623 25 K HN 0.370 nan 8.250 nan 0.000 0.462 26 Y N 0.249 120.516 120.300 -0.054 0.000 2.307 26 Y HA 0.228 4.778 4.550 -0.000 0.000 0.324 26 Y C 1.065 176.708 175.900 -0.429 0.000 1.238 26 Y CA -0.236 57.772 58.100 -0.154 0.000 1.280 26 Y CB 1.637 39.912 38.460 -0.309 0.000 1.248 26 Y HN 0.220 nan 8.280 nan 0.000 0.508 27 T N 3.830 118.107 114.554 -0.462 0.000 3.105 27 T HA 0.683 5.033 4.350 -0.000 0.000 0.321 27 T C -1.742 172.638 174.700 -0.533 0.000 1.135 27 T CA -0.650 61.155 62.100 -0.491 0.000 1.053 27 T CB 0.256 68.948 68.868 -0.294 0.000 1.133 27 T HN 0.431 nan 8.240 nan 0.000 0.463 28 F N 0.626 120.496 119.950 -0.133 0.000 2.668 28 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 28 F C -1.167 174.523 175.800 -0.183 0.000 1.117 28 F CA -2.981 54.919 58.000 -0.167 0.000 0.951 28 F CB 0.200 39.212 39.000 0.020 0.000 1.323 28 F HN 0.597 nan 8.300 nan 0.000 0.451 29 W N 1.348 122.816 121.300 0.280 0.000 2.210 29 W HA 0.563 5.223 4.660 -0.000 0.000 0.330 29 W C -0.416 176.166 176.519 0.104 0.000 1.334 29 W CA -0.175 57.258 57.345 0.148 0.000 1.227 29 W CB 0.657 30.183 29.460 0.110 0.000 1.178 29 W HN 0.391 nan 8.180 nan 0.000 0.560 30 V N 0.405 120.519 119.914 0.333 0.000 3.181 30 V HA 0.227 4.347 4.120 -0.000 0.000 0.308 30 V C -0.553 175.655 176.094 0.191 0.000 1.214 30 V CA -1.506 60.912 62.300 0.197 0.000 1.053 30 V CB 1.327 33.227 31.823 0.128 0.000 1.069 30 V HN 0.455 nan 8.190 nan 0.000 0.441 31 H N 2.541 121.657 119.070 0.076 0.000 2.972 31 H HA 0.172 4.728 4.556 -0.000 0.000 0.343 31 H C -1.963 173.406 175.328 0.068 0.000 1.054 31 H CA -0.462 55.625 56.048 0.066 0.000 1.412 31 H CB 1.452 31.241 29.762 0.045 0.000 1.385 31 H HN 0.331 nan 8.280 nan 0.000 0.600 32 P HA -0.089 nan 4.420 nan 0.000 0.219 32 P C 0.035 177.351 177.300 0.026 0.000 1.150 32 P CA 1.511 64.544 63.100 -0.111 0.000 0.814 32 P CB 0.310 31.928 31.700 -0.136 0.000 0.787 33 K N -0.278 120.163 120.400 0.068 0.000 2.862 33 K HA 0.390 4.710 4.320 -0.000 0.000 0.229 33 K C 0.137 176.894 176.600 0.261 0.000 1.107 33 K CA -0.307 56.128 56.287 0.246 0.000 1.222 33 K CB 0.107 32.782 32.500 0.292 0.000 1.067 33 K HN 0.052 nan 8.250 nan 0.000 0.464 34 A N 0.832 123.769 122.820 0.194 0.000 2.305 34 A HA 0.386 4.706 4.320 -0.000 0.000 0.322 34 A C -0.021 177.608 177.584 0.076 0.000 1.187 34 A CA -0.367 51.750 52.037 0.133 0.000 0.825 34 A CB 0.772 19.853 19.000 0.135 0.000 1.164 34 A HN 0.107 nan 8.150 nan 0.000 0.498 35 T N 2.229 116.818 114.554 0.058 0.000 2.845 35 T HA 0.215 4.565 4.350 -0.000 0.000 0.288 35 T C 1.206 175.927 174.700 0.036 0.000 0.980 35 T CA -0.479 61.647 62.100 0.044 0.000 1.071 35 T CB 1.289 70.179 68.868 0.036 0.000 0.941 35 T HN 0.694 nan 8.240 nan 0.000 0.487 36 K N 1.377 121.797 120.400 0.033 0.000 2.127 36 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 36 K C 2.188 178.808 176.600 0.033 0.000 1.047 36 K CA 1.532 57.839 56.287 0.033 0.000 0.927 36 K CB -0.268 32.249 32.500 0.029 0.000 0.716 36 K HN 0.474 nan 8.250 nan 0.000 0.450 37 T N 1.524 116.094 114.554 0.027 0.000 2.770 37 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 37 T C 1.812 176.522 174.700 0.017 0.000 1.039 37 T CA 1.656 63.769 62.100 0.022 0.000 1.142 37 T CB -0.132 68.747 68.868 0.017 0.000 0.868 37 T HN 0.533 nan 8.240 nan 0.000 0.435 38 E N 1.001 121.210 120.200 0.015 0.000 2.274 38 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 38 E C 1.886 178.488 176.600 0.004 0.000 0.996 38 E CA 0.644 57.046 56.400 0.003 0.000 0.840 38 E CB -0.286 29.414 29.700 0.000 0.000 0.772 38 E HN 0.326 nan 8.360 nan 0.000 0.491 39 I N 2.328 122.912 120.570 0.022 0.000 2.142 39 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 39 I C 2.602 178.743 176.117 0.041 0.000 1.078 39 I CA 1.530 62.849 61.300 0.032 0.000 1.343 39 I CB -1.336 36.699 38.000 0.057 0.000 1.046 39 I HN 0.198 nan 8.210 nan 0.000 0.405 40 K N 1.636 122.063 120.400 0.046 0.000 1.987 40 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 40 K C 1.808 178.429 176.600 0.035 0.000 1.051 40 K CA 2.246 58.565 56.287 0.053 0.000 0.942 40 K CB -0.318 32.208 32.500 0.043 0.000 0.722 40 K HN 0.353 nan 8.250 nan 0.000 0.444 41 N N -0.117 118.589 118.700 0.011 0.000 2.430 41 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 41 N C 1.478 176.964 175.510 -0.040 0.000 1.032 41 N CA 0.551 53.594 53.050 -0.011 0.000 0.893 41 N CB -0.029 38.446 38.487 -0.020 0.000 0.957 41 N HN 0.346 nan 8.380 nan 0.000 0.442 42 A N 0.672 123.467 122.820 -0.041 0.000 1.864 42 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 42 A C 2.246 179.801 177.584 -0.049 0.000 1.266 42 A CA 0.337 52.318 52.037 -0.092 0.000 0.612 42 A CB -0.987 17.957 19.000 -0.094 0.000 0.940 42 A HN 0.099 nan 8.150 nan 0.000 0.463 43 V N 0.559 120.500 119.914 0.044 0.000 2.380 43 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 43 V C 2.319 178.559 176.094 0.243 0.000 1.063 43 V CA 2.922 65.349 62.300 0.212 0.000 1.055 43 V CB -0.541 31.431 31.823 0.248 0.000 0.657 43 V HN 0.737 nan 8.190 nan 0.000 0.455 44 E N -0.161 120.112 120.200 0.121 0.000 2.012 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 44 E C 1.846 178.474 176.600 0.045 0.000 1.007 44 E CA 1.996 58.452 56.400 0.094 0.000 0.816 44 E CB -0.288 29.442 29.700 0.050 0.000 0.762 44 E HN 0.778 nan 8.360 nan 0.000 0.451 45 T N -2.408 112.125 114.554 -0.036 0.000 3.439 45 T HA 0.338 4.688 4.350 -0.000 0.000 0.251 45 T C 0.572 175.161 174.700 -0.186 0.000 1.108 45 T CA 0.401 62.444 62.100 -0.095 0.000 0.982 45 T CB 0.549 69.343 68.868 -0.124 0.000 1.024 45 T HN 0.182 nan 8.240 nan 0.000 0.573 46 A N -0.169 122.529 122.820 -0.204 0.000 2.474 46 A HA 0.619 4.939 4.320 -0.000 0.000 0.221 46 A C 0.803 177.907 177.584 -0.799 0.000 1.298 46 A CA -0.406 51.356 52.037 -0.457 0.000 1.008 46 A CB 0.354 19.003 19.000 -0.584 0.000 1.217 46 A HN 0.520 nan 8.150 nan 0.000 0.553 47 F N -0.156 119.817 119.950 0.038 0.000 2.960 47 F HA 0.295 4.822 4.527 -0.000 0.000 0.345 47 F C -0.060 175.750 175.800 0.017 0.000 1.147 47 F CA -0.514 57.502 58.000 0.028 0.000 1.099 47 F CB 0.335 39.350 39.000 0.025 0.000 1.219 47 F HN -0.064 nan 8.300 nan 0.000 0.525 48 K N 1.987 122.461 120.400 0.123 0.000 5.230 48 K HA -0.053 4.267 4.320 -0.000 0.000 0.331 48 K C -1.119 175.538 176.600 0.095 0.000 0.863 48 K CA 0.565 56.900 56.287 0.080 0.000 1.030 48 K CB -1.208 31.323 32.500 0.050 0.000 1.845 48 K HN 0.198 nan 8.250 nan 0.000 0.404 49 V N -1.834 118.140 119.914 0.100 0.000 2.966 49 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 49 V C -0.512 175.634 176.094 0.087 0.000 1.380 49 V CA -1.407 60.950 62.300 0.095 0.000 0.966 49 V CB 1.963 33.857 31.823 0.118 0.000 1.115 49 V HN 0.197 nan 8.190 nan 0.000 0.436 50 K N 2.324 122.765 120.400 0.069 0.000 2.379 50 K HA 0.488 4.808 4.320 -0.000 0.000 0.284 50 K C -0.520 176.123 176.600 0.072 0.000 1.044 50 K CA 0.034 56.357 56.287 0.060 0.000 0.974 50 K CB 1.229 33.756 32.500 0.044 0.000 0.962 50 K HN 0.811 nan 8.250 nan 0.000 0.474 51 V N 4.652 124.610 119.914 0.073 0.000 2.439 51 V HA 0.180 4.300 4.120 -0.000 0.000 0.282 51 V C 1.254 177.380 176.094 0.054 0.000 1.039 51 V CA -0.649 61.698 62.300 0.078 0.000 0.913 51 V CB 1.421 33.300 31.823 0.094 0.000 0.983 51 V HN 0.528 nan 8.190 nan 0.000 0.460 52 V N 2.503 122.445 119.914 0.046 0.000 3.263 52 V HA 0.261 4.381 4.120 -0.000 0.000 0.248 52 V C 0.556 176.666 176.094 0.026 0.000 1.145 52 V CA 0.796 63.114 62.300 0.030 0.000 1.107 52 V CB -0.168 31.668 31.823 0.022 0.000 0.797 52 V HN 0.946 nan 8.190 nan 0.000 0.467 53 K N 0.360 120.777 120.400 0.029 0.000 2.572 53 K HA 0.572 4.892 4.320 -0.000 0.000 0.263 53 K C -2.225 174.393 176.600 0.030 0.000 0.932 53 K CA -0.401 55.899 56.287 0.022 0.000 0.838 53 K CB 2.805 35.310 32.500 0.008 0.000 1.366 53 K HN -0.079 nan 8.250 nan 0.000 0.425 54 V N 2.676 122.607 119.914 0.029 0.000 2.531 54 V HA 0.426 4.546 4.120 -0.000 0.000 0.301 54 V C -0.617 175.488 176.094 0.019 0.000 1.034 54 V CA -0.937 61.384 62.300 0.036 0.000 0.865 54 V CB 1.647 33.500 31.823 0.050 0.000 0.995 54 V HN 0.788 nan 8.190 nan 0.000 0.424 55 N N 2.147 120.852 118.700 0.009 0.000 2.405 55 N HA 0.755 5.495 4.740 -0.000 0.000 0.299 55 N C -0.479 175.026 175.510 -0.008 0.000 1.075 55 N CA -0.448 52.599 53.050 -0.005 0.000 0.884 55 N CB 2.521 40.995 38.487 -0.022 0.000 1.194 55 N HN 0.863 nan 8.380 nan 0.000 0.491 56 T N -0.702 113.844 114.554 -0.013 0.000 2.887 56 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 56 T C -1.289 173.387 174.700 -0.040 0.000 1.087 56 T CA -0.690 61.391 62.100 -0.033 0.000 1.009 56 T CB 1.363 70.206 68.868 -0.040 0.000 1.203 56 T HN 0.273 nan 8.240 nan 0.000 0.518 57 L N -1.573 119.607 121.223 -0.072 0.000 2.789 57 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 57 L C -0.872 175.954 176.870 -0.073 0.000 0.966 57 L CA -1.065 53.755 54.840 -0.035 0.000 0.916 57 L CB 0.405 42.471 42.059 0.011 0.000 1.475 57 L HN 0.835 nan 8.230 nan 0.000 0.418 58 H N 0.116 119.227 119.070 0.067 0.000 2.505 58 H HA 0.722 5.278 4.556 -0.000 0.000 0.351 58 H C -0.931 174.461 175.328 0.106 0.000 1.151 58 H CA -0.445 55.655 56.048 0.086 0.000 1.339 58 H CB 2.650 32.444 29.762 0.054 0.000 1.483 58 H HN 0.443 nan 8.280 nan 0.000 0.558 59 V N 3.891 123.960 119.914 0.259 0.000 2.304 59 V HA 0.131 4.251 4.120 -0.000 0.000 0.278 59 V C 0.552 176.723 176.094 0.129 0.000 1.018 59 V CA -0.614 61.809 62.300 0.206 0.000 0.814 59 V CB 0.915 32.916 31.823 0.298 0.000 1.021 59 V HN 0.606 nan 8.190 nan 0.000 0.440 60 R N 3.108 123.666 120.500 0.096 0.000 2.480 60 R HA 0.204 4.544 4.340 -0.000 0.000 0.303 60 R C 0.835 177.154 176.300 0.030 0.000 0.985 60 R CA 0.336 56.465 56.100 0.049 0.000 1.051 60 R CB 0.453 30.773 30.300 0.034 0.000 0.935 60 R HN 0.872 nan 8.270 nan 0.000 0.410 61 G N 4.394 113.198 108.800 0.007 0.000 2.365 61 G HA2 0.012 3.972 3.960 -0.000 0.000 0.249 61 G HA3 0.012 3.972 3.960 -0.000 0.000 0.249 61 G C -0.380 174.514 174.900 -0.009 0.000 1.288 61 G CA -0.531 44.559 45.100 -0.016 0.000 0.887 61 G HN 0.559 nan 8.290 nan 0.000 0.524 62 K N 1.675 122.069 120.400 -0.011 0.000 2.414 62 K HA 0.114 4.434 4.320 -0.000 0.000 0.272 62 K C -0.224 176.371 176.600 -0.007 0.000 0.993 62 K CA -0.079 56.206 56.287 -0.004 0.000 0.964 62 K CB 0.666 33.164 32.500 -0.003 0.000 0.925 62 K HN 0.236 nan 8.250 nan 0.000 0.487 63 K N 3.644 124.043 120.400 -0.002 0.000 2.299 63 K HA 0.243 4.563 4.320 -0.000 0.000 0.268 63 K C 0.132 176.734 176.600 0.002 0.000 1.075 63 K CA -0.182 56.104 56.287 -0.001 0.000 0.936 63 K CB 0.982 33.483 32.500 0.001 0.000 1.228 63 K HN 0.409 nan 8.250 nan 0.000 0.454 64 K N 2.027 122.429 120.400 0.003 0.000 2.520 64 K HA 0.441 4.761 4.320 -0.000 0.000 0.256 64 K C 0.148 176.757 176.600 0.015 0.000 1.033 64 K CA -0.824 55.467 56.287 0.007 0.000 1.007 64 K CB 0.796 33.299 32.500 0.005 0.000 1.330 64 K HN 0.506 nan 8.250 nan 0.000 0.507 65 R N 0.726 121.238 120.500 0.021 0.000 2.647 65 R HA 0.203 4.543 4.340 -0.000 0.000 0.260 65 R C -1.966 174.360 176.300 0.042 0.000 1.154 65 R CA -0.549 55.572 56.100 0.035 0.000 1.029 65 R CB -0.302 30.014 30.300 0.027 0.000 1.262 65 R HN 0.594 nan 8.270 nan 0.000 0.437 66 L N 3.925 125.190 121.223 0.069 0.000 2.264 66 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 66 L C 0.775 177.710 176.870 0.109 0.000 1.039 66 L CA 1.044 55.930 54.840 0.077 0.000 0.829 66 L CB 0.774 42.877 42.059 0.075 0.000 1.211 66 L HN 1.105 nan 8.230 nan 0.000 0.427 67 G N 4.596 113.430 108.800 0.057 0.000 2.547 67 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.271 67 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.271 67 G C 0.483 175.361 174.900 -0.038 0.000 1.209 67 G CA 0.586 45.702 45.100 0.026 0.000 0.959 67 G HN 1.007 nan 8.290 nan 0.000 0.563 68 R N -0.478 119.922 120.500 -0.166 0.000 2.328 68 R HA 0.197 4.537 4.340 -0.000 0.000 0.207 68 R C 0.680 176.755 176.300 -0.374 0.000 1.056 68 R CA 1.319 57.234 56.100 -0.308 0.000 1.016 68 R CB -0.364 29.681 30.300 -0.426 0.000 0.872 68 R HN 0.503 nan 8.270 nan 0.000 0.471 69 Y N 0.995 121.293 120.300 -0.003 0.000 2.425 69 Y HA 0.294 4.844 4.550 -0.000 0.000 0.347 69 Y C 0.078 175.975 175.900 -0.005 0.000 0.976 69 Y CA -1.016 57.082 58.100 -0.004 0.000 1.190 69 Y CB 0.967 39.424 38.460 -0.004 0.000 1.136 69 Y HN -0.014 nan 8.280 nan 0.000 0.517 70 L N 3.881 125.171 121.223 0.113 0.000 2.289 70 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 70 L C 0.295 177.201 176.870 0.061 0.000 1.049 70 L CA 0.101 54.978 54.840 0.062 0.000 0.804 70 L CB 0.869 42.945 42.059 0.028 0.000 1.195 70 L HN 0.859 nan 8.230 nan 0.000 0.428 71 G N 3.972 112.797 108.800 0.042 0.000 2.911 71 G HA2 0.593 4.553 3.960 -0.000 0.000 0.299 71 G HA3 0.593 4.553 3.960 -0.000 0.000 0.299 71 G C -1.766 173.142 174.900 0.013 0.000 1.283 71 G CA -0.554 44.563 45.100 0.028 0.000 0.805 71 G HN 0.490 nan 8.290 nan 0.000 0.548 72 K N 0.120 120.522 120.400 0.004 0.000 2.561 72 K HA 0.371 4.691 4.320 -0.000 0.000 0.254 72 K C -0.800 175.792 176.600 -0.014 0.000 0.942 72 K CA -0.771 55.513 56.287 -0.004 0.000 0.818 72 K CB 3.070 35.567 32.500 -0.005 0.000 1.306 72 K HN 0.403 nan 8.250 nan 0.000 0.435 73 R N 1.957 122.445 120.500 -0.021 0.000 2.637 73 R HA 0.313 4.653 4.340 -0.000 0.000 0.269 73 R C -2.117 174.158 176.300 -0.042 0.000 1.089 73 R CA -1.493 54.586 56.100 -0.037 0.000 1.177 73 R CB 0.288 30.560 30.300 -0.047 0.000 1.091 73 R HN 0.380 nan 8.270 nan 0.000 0.540 74 P HA 0.131 nan 4.420 nan 0.000 0.282 74 P C -1.245 176.013 177.300 -0.070 0.000 1.249 74 P CA -0.380 62.685 63.100 -0.059 0.000 0.806 74 P CB 0.747 32.407 31.700 -0.067 0.000 0.984 75 D N 1.753 122.127 120.400 -0.044 0.000 2.358 75 D HA 0.439 5.079 4.640 -0.000 0.000 0.244 75 D C 0.146 176.428 176.300 -0.031 0.000 1.163 75 D CA 0.191 54.181 54.000 -0.016 0.000 0.945 75 D CB 0.449 41.263 40.800 0.023 0.000 1.152 75 D HN 0.253 nan 8.370 nan 0.000 0.451 76 R N -0.078 120.433 120.500 0.019 0.000 2.739 76 R HA 0.442 4.782 4.340 -0.000 0.000 0.271 76 R C -1.036 175.388 176.300 0.206 0.000 1.010 76 R CA -1.026 55.105 56.100 0.052 0.000 0.897 76 R CB 1.308 31.524 30.300 -0.139 0.000 1.236 76 R HN 0.195 nan 8.270 nan 0.000 0.466 77 K N 1.977 122.487 120.400 0.183 0.000 2.334 77 K HA 0.224 4.544 4.320 -0.000 0.000 0.265 77 K C -0.846 175.872 176.600 0.198 0.000 1.039 77 K CA -0.555 55.768 56.287 0.060 0.000 0.920 77 K CB 0.831 33.236 32.500 -0.160 0.000 1.160 77 K HN 0.554 nan 8.250 nan 0.000 0.451 78 K N 3.052 123.548 120.400 0.160 0.000 2.249 78 K HA 0.439 4.759 4.320 -0.000 0.000 0.280 78 K C -1.379 175.174 176.600 -0.077 0.000 1.033 78 K CA -0.377 55.857 56.287 -0.088 0.000 0.946 78 K CB 1.299 33.554 32.500 -0.407 0.000 1.005 78 K HN 0.578 nan 8.250 nan 0.000 0.469 79 A N 4.670 127.461 122.820 -0.048 0.000 2.449 79 A HA 0.539 4.859 4.320 -0.000 0.000 0.302 79 A C -0.920 176.683 177.584 0.032 0.000 1.048 79 A CA -1.035 51.013 52.037 0.019 0.000 0.708 79 A CB 0.817 19.870 19.000 0.090 0.000 1.274 79 A HN 0.882 nan 8.150 nan 0.000 0.410 80 I N 0.731 121.301 120.570 0.000 0.000 2.411 80 I HA 0.694 4.864 4.170 -0.000 0.000 0.284 80 I C -0.575 175.549 176.117 0.011 0.000 1.012 80 I CA -0.910 60.365 61.300 -0.042 0.000 1.119 80 I CB 1.527 39.467 38.000 -0.100 0.000 1.261 80 I HN 0.428 nan 8.210 nan 0.000 0.448 81 V N 2.957 122.904 119.914 0.056 0.000 2.607 81 V HA 0.520 4.640 4.120 -0.000 0.000 0.289 81 V C -0.024 176.097 176.094 0.045 0.000 1.053 81 V CA -0.413 61.948 62.300 0.102 0.000 0.996 81 V CB 1.226 33.183 31.823 0.224 0.000 0.995 81 V HN 0.893 nan 8.190 nan 0.000 0.476 82 Q N 3.234 123.058 119.800 0.040 0.000 2.347 82 Q HA 0.565 4.905 4.340 -0.000 0.000 0.262 82 Q C -0.958 175.069 176.000 0.045 0.000 0.980 82 Q CA -0.368 55.440 55.803 0.008 0.000 0.867 82 Q CB 1.503 30.236 28.738 -0.007 0.000 1.242 82 Q HN 0.802 nan 8.270 nan 0.000 0.453 83 V N 2.863 122.809 119.914 0.054 0.000 2.644 83 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 83 V C 0.374 176.500 176.094 0.053 0.000 1.053 83 V CA -0.740 61.616 62.300 0.093 0.000 0.987 83 V CB 1.137 33.065 31.823 0.176 0.000 1.006 83 V HN 0.975 nan 8.190 nan 0.000 0.472 84 A N 6.573 129.426 122.820 0.055 0.000 2.565 84 A HA 0.291 4.611 4.320 -0.000 0.000 0.237 84 A C -1.788 175.814 177.584 0.030 0.000 1.053 84 A CA -0.620 51.438 52.037 0.037 0.000 0.755 84 A CB -0.697 18.326 19.000 0.037 0.000 0.980 84 A HN 0.752 nan 8.150 nan 0.000 0.506 85 P HA 0.091 nan 4.420 nan 0.000 0.261 85 P C 1.106 178.416 177.300 0.018 0.000 1.165 85 P CA 1.638 64.744 63.100 0.011 0.000 0.759 85 P CB 0.408 32.112 31.700 0.007 0.000 0.772 86 G N 2.646 111.456 108.800 0.017 0.000 4.686 86 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 86 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 86 G C 0.174 175.096 174.900 0.037 0.000 1.589 86 G CA 0.194 45.307 45.100 0.022 0.000 1.172 86 G HN 0.755 nan 8.290 nan 0.000 0.660 87 Q N 1.696 121.524 119.800 0.047 0.000 2.730 87 Q HA 0.389 4.729 4.340 -0.000 0.000 0.255 87 Q C 0.237 176.299 176.000 0.104 0.000 1.155 87 Q CA 0.955 56.796 55.803 0.063 0.000 1.035 87 Q CB 0.117 28.894 28.738 0.065 0.000 1.335 87 Q HN 1.025 nan 8.270 nan 0.000 0.556 88 K N -1.510 118.951 120.400 0.101 0.000 2.625 88 K HA 0.411 4.731 4.320 -0.000 0.000 0.284 88 K C -1.406 175.145 176.600 -0.082 0.000 0.984 88 K CA -0.879 55.496 56.287 0.147 0.000 0.865 88 K CB 1.066 33.650 32.500 0.139 0.000 1.468 88 K HN 0.487 nan 8.250 nan 0.000 0.407 89 I N 3.154 123.430 120.570 -0.491 0.000 2.282 89 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 89 I C 0.994 176.805 176.117 -0.510 0.000 1.090 89 I CA -0.230 60.681 61.300 -0.650 0.000 1.231 89 I CB 0.812 38.085 38.000 -1.210 0.000 1.434 89 I HN 0.819 nan 8.210 nan 0.000 0.487 90 E N 4.319 124.374 120.200 -0.243 0.000 2.118 90 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 90 E C 2.103 178.583 176.600 -0.199 0.000 0.992 90 E CA 1.409 57.702 56.400 -0.179 0.000 0.804 90 E CB 0.317 29.967 29.700 -0.083 0.000 0.741 90 E HN 0.767 nan 8.360 nan 0.000 0.458 91 A N 1.105 123.826 122.820 -0.165 0.000 1.917 91 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 91 A C 2.322 179.797 177.584 -0.183 0.000 1.182 91 A CA 1.317 53.295 52.037 -0.098 0.000 0.633 91 A CB -0.645 18.380 19.000 0.041 0.000 0.819 91 A HN 0.223 nan 8.150 nan 0.000 0.448 92 L N -0.860 120.135 121.223 -0.380 0.000 2.240 92 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 92 L C 2.162 178.705 176.870 -0.544 0.000 1.106 92 L CA 0.598 55.177 54.840 -0.436 0.000 0.793 92 L CB -0.559 41.107 42.059 -0.654 0.000 0.927 92 L HN 0.363 nan 8.230 nan 0.000 0.446 93 E N 0.797 120.693 120.200 -0.506 0.000 2.333 93 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 93 E C 1.230 177.692 176.600 -0.230 0.000 1.007 93 E CA 0.493 56.654 56.400 -0.398 0.000 0.845 93 E CB -0.215 29.333 29.700 -0.253 0.000 0.766 93 E HN 0.425 nan 8.360 nan 0.000 0.507 94 G N 0.000 108.692 108.800 -0.180 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925