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 3f1h_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 62.086 62.100 -0.023 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.034 0.000 0.612 4 A N 0.482 123.258 122.820 -0.073 0.000 1.998 4 A HA 0.377 4.697 4.320 -0.000 0.000 0.180 4 A C 0.687 178.107 177.584 -0.274 0.000 1.858 4 A CA -0.105 51.817 52.037 -0.192 0.000 1.403 4 A CB -0.227 18.608 19.000 -0.275 0.000 1.550 4 A HN 0.518 nan 8.150 nan 0.000 0.385 5 Y N 1.451 121.709 120.300 -0.070 0.000 2.462 5 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 5 Y C 0.976 176.845 175.900 -0.052 0.000 1.195 5 Y CA 0.448 58.502 58.100 -0.076 0.000 1.276 5 Y CB 0.355 38.766 38.460 -0.082 0.000 1.082 5 Y HN 0.255 nan 8.280 nan 0.000 0.514 6 D N -1.346 119.076 120.400 0.038 0.000 2.367 6 D HA -0.009 4.631 4.640 -0.000 0.000 0.207 6 D C 1.987 178.282 176.300 -0.008 0.000 1.034 6 D CA 0.477 54.485 54.000 0.014 0.000 0.861 6 D CB 0.350 41.134 40.800 -0.027 0.000 0.943 6 D HN 0.175 nan 8.370 nan 0.000 0.515 7 V N 0.961 120.860 119.914 -0.024 0.000 2.256 7 V HA -0.088 4.032 4.120 -0.000 0.000 0.240 7 V C 0.962 177.074 176.094 0.030 0.000 1.036 7 V CA 0.668 62.968 62.300 -0.000 0.000 1.008 7 V CB -0.270 31.535 31.823 -0.031 0.000 0.648 7 V HN 0.025 nan 8.190 nan 0.000 0.453 8 I N 0.856 121.411 120.570 -0.026 0.000 2.587 8 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 8 I C 0.942 177.079 176.117 0.033 0.000 1.134 8 I CA 0.801 62.055 61.300 -0.076 0.000 1.410 8 I CB -0.051 37.837 38.000 -0.188 0.000 1.392 8 I HN 0.071 nan 8.210 nan 0.000 0.545 9 L N 5.087 126.367 121.223 0.094 0.000 2.269 9 L HA 0.594 4.934 4.340 -0.000 0.000 0.200 9 L C 0.900 177.878 176.870 0.180 0.000 1.069 9 L CA 0.317 55.246 54.840 0.148 0.000 0.804 9 L CB -0.190 41.980 42.059 0.185 0.000 0.987 9 L HN 0.787 nan 8.230 nan 0.000 0.468 10 A N -0.922 122.056 122.820 0.264 0.000 2.590 10 A HA 0.609 4.929 4.320 -0.000 0.000 0.294 10 A C -2.867 174.984 177.584 0.445 0.000 1.046 10 A CA -0.816 51.414 52.037 0.321 0.000 0.684 10 A CB 0.607 19.792 19.000 0.308 0.000 1.279 10 A HN -0.193 nan 8.150 nan 0.000 0.415 11 P HA 0.339 nan 4.420 nan 0.000 0.276 11 P C -0.105 177.383 177.300 0.313 0.000 1.230 11 P CA -0.120 63.221 63.100 0.401 0.000 0.776 11 P CB 1.209 33.102 31.700 0.322 0.000 0.888 12 V N 5.367 125.324 119.914 0.072 0.000 2.488 12 V HA 0.262 4.382 4.120 -0.000 0.000 0.277 12 V C -0.626 175.520 176.094 0.087 0.000 1.046 12 V CA -0.318 61.972 62.300 -0.016 0.000 0.986 12 V CB -0.392 31.065 31.823 -0.610 0.000 0.989 12 V HN 0.256 nan 8.190 nan 0.000 0.475 13 L N 7.880 129.213 121.223 0.184 0.000 2.297 13 L HA 0.686 5.026 4.340 -0.000 0.000 0.277 13 L C 0.047 176.825 176.870 -0.152 0.000 1.040 13 L CA -0.075 54.876 54.840 0.185 0.000 0.867 13 L CB 0.875 43.127 42.059 0.322 0.000 1.244 13 L HN 0.863 nan 8.230 nan 0.000 0.433 14 S N -0.178 115.117 115.700 -0.675 0.000 2.556 14 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 14 S C 0.406 174.320 174.600 -1.143 0.000 1.135 14 S CA -0.834 56.962 58.200 -0.673 0.000 0.858 14 S CB 2.130 65.124 63.200 -0.342 0.000 1.114 14 S HN 0.547 nan 8.310 nan 0.000 0.468 15 E N 2.239 122.031 120.200 -0.680 0.000 2.108 15 E HA -0.217 4.133 4.350 -0.000 0.000 0.203 15 E C 1.634 178.007 176.600 -0.379 0.000 1.022 15 E CA 1.968 58.112 56.400 -0.426 0.000 0.823 15 E CB -0.292 29.298 29.700 -0.184 0.000 0.744 15 E HN 0.762 nan 8.360 nan 0.000 0.456 16 K N 0.342 120.545 120.400 -0.328 0.000 2.063 16 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 16 K C 2.145 178.542 176.600 -0.340 0.000 1.048 16 K CA 1.364 57.492 56.287 -0.264 0.000 0.928 16 K CB -0.217 32.159 32.500 -0.207 0.000 0.713 16 K HN 0.195 nan 8.250 nan 0.000 0.442 17 A N 0.161 122.713 122.820 -0.447 0.000 1.930 17 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 17 A C 1.788 178.933 177.584 -0.730 0.000 1.175 17 A CA 1.123 52.859 52.037 -0.502 0.000 0.627 17 A CB -0.647 18.099 19.000 -0.424 0.000 0.815 17 A HN 0.375 nan 8.150 nan 0.000 0.443 18 Y N -0.283 119.614 120.300 -0.671 0.000 2.263 18 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 18 Y C 2.864 178.413 175.900 -0.586 0.000 1.130 18 Y CA -0.011 57.594 58.100 -0.825 0.000 1.179 18 Y CB -1.326 36.994 38.460 -0.233 0.000 0.998 18 Y HN 0.308 nan 8.280 nan 0.000 0.532 19 A N 0.253 122.943 122.820 -0.217 0.000 2.019 19 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 19 A C 2.572 180.053 177.584 -0.171 0.000 1.164 19 A CA 1.588 53.543 52.037 -0.136 0.000 0.644 19 A CB -1.308 17.620 19.000 -0.120 0.000 0.805 19 A HN 0.448 nan 8.150 nan 0.000 0.449 20 G N -1.823 106.798 108.800 -0.298 0.000 2.572 20 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 20 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 20 G C 1.269 176.063 174.900 -0.178 0.000 1.133 20 G CA 0.489 45.438 45.100 -0.252 0.000 0.791 20 G HN 0.560 nan 8.290 nan 0.000 0.538 21 F N 1.347 121.206 119.950 -0.151 0.000 2.293 21 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 21 F C 3.020 178.705 175.800 -0.191 0.000 1.086 21 F CA 0.066 57.940 58.000 -0.209 0.000 1.375 21 F CB 0.107 39.095 39.000 -0.019 0.000 1.045 21 F HN 0.250 nan 8.300 nan 0.000 0.516 22 A N 0.359 123.210 122.820 0.052 0.000 1.849 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 22 A C 1.114 178.669 177.584 -0.047 0.000 1.202 22 A CA 1.319 53.359 52.037 0.004 0.000 0.629 22 A CB -0.822 18.171 19.000 -0.011 0.000 0.834 22 A HN 0.259 nan 8.150 nan 0.000 0.447 23 E N -1.440 118.711 120.200 -0.082 0.000 2.435 23 E HA 0.384 4.734 4.350 -0.000 0.000 0.254 23 E C 1.111 177.598 176.600 -0.189 0.000 1.289 23 E CA 0.650 56.985 56.400 -0.107 0.000 0.983 23 E CB 0.069 29.707 29.700 -0.104 0.000 1.010 23 E HN 0.321 nan 8.360 nan 0.000 0.509 24 G N 0.792 109.485 108.800 -0.179 0.000 3.375 24 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.247 24 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.247 24 G C -0.228 174.460 174.900 -0.354 0.000 1.343 24 G CA 0.023 44.968 45.100 -0.258 0.000 1.368 24 G HN 0.084 nan 8.290 nan 0.000 0.549 25 K N 1.224 121.383 120.400 -0.401 0.000 2.360 25 K HA 0.243 4.563 4.320 -0.000 0.000 0.235 25 K C -0.884 175.524 176.600 -0.322 0.000 1.077 25 K CA -0.374 55.737 56.287 -0.294 0.000 1.035 25 K CB 0.521 32.905 32.500 -0.193 0.000 1.623 25 K HN 0.366 nan 8.250 nan 0.000 0.462 26 Y N 0.239 120.506 120.300 -0.056 0.000 2.307 26 Y HA 0.238 4.788 4.550 0.000 0.000 0.324 26 Y C 1.045 176.691 175.900 -0.423 0.000 1.238 26 Y CA -0.265 57.744 58.100 -0.152 0.000 1.280 26 Y CB 1.710 39.988 38.460 -0.302 0.000 1.248 26 Y HN 0.227 nan 8.280 nan 0.000 0.508 27 T N 3.816 118.094 114.554 -0.461 0.000 3.032 27 T HA 0.683 5.033 4.350 -0.000 0.000 0.312 27 T C -1.732 172.642 174.700 -0.543 0.000 1.078 27 T CA -0.644 61.161 62.100 -0.491 0.000 1.028 27 T CB 0.256 68.947 68.868 -0.296 0.000 1.091 27 T HN 0.427 nan 8.240 nan 0.000 0.457 28 F N 0.634 120.501 119.950 -0.137 0.000 2.686 28 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 28 F C -1.151 174.531 175.800 -0.196 0.000 1.128 28 F CA -2.983 54.912 58.000 -0.175 0.000 0.946 28 F CB 0.201 39.210 39.000 0.014 0.000 1.336 28 F HN 0.593 nan 8.300 nan 0.000 0.457 29 W N 1.285 122.752 121.300 0.279 0.000 2.181 29 W HA 0.566 5.226 4.660 0.000 0.000 0.335 29 W C -0.425 176.154 176.519 0.100 0.000 1.310 29 W CA -0.163 57.269 57.345 0.145 0.000 1.226 29 W CB 0.651 30.176 29.460 0.108 0.000 1.155 29 W HN 0.391 nan 8.180 nan 0.000 0.565 30 V N 0.286 120.398 119.914 0.329 0.000 3.182 30 V HA 0.219 4.339 4.120 -0.000 0.000 0.308 30 V C -0.588 175.621 176.094 0.191 0.000 1.240 30 V CA -1.506 60.909 62.300 0.193 0.000 1.063 30 V CB 1.313 33.210 31.823 0.122 0.000 1.076 30 V HN 0.452 nan 8.190 nan 0.000 0.446 31 H N 2.589 121.704 119.070 0.074 0.000 2.972 31 H HA 0.173 4.729 4.556 -0.000 0.000 0.343 31 H C -1.952 173.416 175.328 0.066 0.000 1.054 31 H CA -0.486 55.600 56.048 0.064 0.000 1.412 31 H CB 1.443 31.231 29.762 0.043 0.000 1.385 31 H HN 0.330 nan 8.280 nan 0.000 0.600 32 P HA -0.089 nan 4.420 nan 0.000 0.219 32 P C 0.025 177.331 177.300 0.009 0.000 1.150 32 P CA 1.482 64.508 63.100 -0.123 0.000 0.814 32 P CB 0.308 31.923 31.700 -0.141 0.000 0.787 33 K N -0.253 120.167 120.400 0.033 0.000 2.862 33 K HA 0.394 4.714 4.320 -0.000 0.000 0.229 33 K C 0.143 176.899 176.600 0.260 0.000 1.107 33 K CA -0.303 56.125 56.287 0.235 0.000 1.222 33 K CB 0.113 32.785 32.500 0.286 0.000 1.067 33 K HN 0.051 nan 8.250 nan 0.000 0.464 34 A N 0.852 123.785 122.820 0.190 0.000 2.305 34 A HA 0.386 4.706 4.320 -0.000 0.000 0.322 34 A C -0.035 177.594 177.584 0.074 0.000 1.187 34 A CA -0.374 51.742 52.037 0.131 0.000 0.825 34 A CB 0.777 19.857 19.000 0.133 0.000 1.164 34 A HN 0.106 nan 8.150 nan 0.000 0.498 35 T N 2.265 116.853 114.554 0.058 0.000 2.845 35 T HA 0.216 4.566 4.350 -0.000 0.000 0.288 35 T C 1.201 175.922 174.700 0.035 0.000 0.980 35 T CA -0.482 61.644 62.100 0.044 0.000 1.071 35 T CB 1.294 70.184 68.868 0.036 0.000 0.941 35 T HN 0.695 nan 8.240 nan 0.000 0.487 36 K N 1.369 121.788 120.400 0.032 0.000 2.173 36 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 36 K C 2.164 178.784 176.600 0.032 0.000 1.046 36 K CA 1.534 57.840 56.287 0.032 0.000 0.929 36 K CB -0.266 32.251 32.500 0.028 0.000 0.720 36 K HN 0.470 nan 8.250 nan 0.000 0.453 37 T N 1.500 116.070 114.554 0.027 0.000 2.770 37 T HA -0.138 4.212 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 1.614 63.727 62.100 0.021 0.000 1.142 37 T CB -0.124 68.754 68.868 0.017 0.000 0.868 37 T HN 0.531 nan 8.240 nan 0.000 0.435 38 E N 1.056 121.265 120.200 0.015 0.000 2.274 38 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 38 E C 1.883 178.485 176.600 0.003 0.000 0.996 38 E CA 0.683 57.085 56.400 0.003 0.000 0.840 38 E CB -0.297 29.404 29.700 0.000 0.000 0.772 38 E HN 0.326 nan 8.360 nan 0.000 0.491 39 I N 2.313 122.895 120.570 0.021 0.000 2.179 39 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 39 I C 2.603 178.743 176.117 0.038 0.000 1.088 39 I CA 1.529 62.846 61.300 0.030 0.000 1.357 39 I CB -1.360 36.672 38.000 0.054 0.000 1.051 39 I HN 0.196 nan 8.210 nan 0.000 0.409 40 K N 1.645 122.071 120.400 0.044 0.000 1.987 40 K HA -0.217 4.103 4.320 -0.000 0.000 0.216 40 K C 1.818 178.439 176.600 0.034 0.000 1.051 40 K CA 2.260 58.578 56.287 0.052 0.000 0.942 40 K CB -0.320 32.205 32.500 0.042 0.000 0.722 40 K HN 0.355 nan 8.250 nan 0.000 0.444 41 N N -0.077 118.630 118.700 0.010 0.000 2.430 41 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 41 N C 1.521 177.007 175.510 -0.040 0.000 1.032 41 N CA 0.577 53.620 53.050 -0.012 0.000 0.893 41 N CB -0.049 38.426 38.487 -0.021 0.000 0.957 41 N HN 0.350 nan 8.380 nan 0.000 0.442 42 A N 0.750 123.545 122.820 -0.042 0.000 1.843 42 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 42 A C 2.266 179.819 177.584 -0.050 0.000 1.239 42 A CA 0.431 52.412 52.037 -0.093 0.000 0.606 42 A CB -1.031 17.913 19.000 -0.093 0.000 0.903 42 A HN 0.102 nan 8.150 nan 0.000 0.455 43 V N 0.535 120.474 119.914 0.042 0.000 2.370 43 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 43 V C 2.327 178.565 176.094 0.239 0.000 1.068 43 V CA 2.938 65.364 62.300 0.210 0.000 1.061 43 V CB -0.557 31.414 31.823 0.247 0.000 0.656 43 V HN 0.741 nan 8.190 nan 0.000 0.455 44 E N -0.158 120.113 120.200 0.119 0.000 2.012 44 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 44 E C 1.824 178.451 176.600 0.045 0.000 1.007 44 E CA 1.992 58.447 56.400 0.092 0.000 0.816 44 E CB -0.287 29.442 29.700 0.048 0.000 0.762 44 E HN 0.779 nan 8.360 nan 0.000 0.451 45 T N -2.419 112.114 114.554 -0.036 0.000 3.434 45 T HA 0.355 4.705 4.350 -0.000 0.000 0.249 45 T C 0.525 175.115 174.700 -0.185 0.000 1.050 45 T CA 0.376 62.420 62.100 -0.094 0.000 0.952 45 T CB 0.568 69.363 68.868 -0.123 0.000 1.046 45 T HN 0.183 nan 8.240 nan 0.000 0.590 46 A N -0.162 122.537 122.820 -0.201 0.000 2.474 46 A HA 0.618 4.938 4.320 -0.000 0.000 0.221 46 A C 0.775 177.887 177.584 -0.787 0.000 1.298 46 A CA -0.414 51.356 52.037 -0.446 0.000 1.008 46 A CB 0.351 19.008 19.000 -0.572 0.000 1.217 46 A HN 0.520 nan 8.150 nan 0.000 0.553 47 F N -0.149 119.825 119.950 0.039 0.000 2.960 47 F HA 0.294 4.821 4.527 -0.000 0.000 0.345 47 F C -0.039 175.772 175.800 0.018 0.000 1.147 47 F CA -0.501 57.517 58.000 0.029 0.000 1.099 47 F CB 0.341 39.356 39.000 0.026 0.000 1.219 47 F HN -0.057 nan 8.300 nan 0.000 0.525 48 K N 1.985 122.459 120.400 0.123 0.000 5.230 48 K HA -0.057 4.263 4.320 -0.000 0.000 0.331 48 K C -1.117 175.541 176.600 0.097 0.000 0.863 48 K CA 0.560 56.895 56.287 0.080 0.000 1.030 48 K CB -1.231 31.299 32.500 0.051 0.000 1.845 48 K HN 0.196 nan 8.250 nan 0.000 0.404 49 V N -1.862 118.113 119.914 0.103 0.000 3.036 49 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 49 V C -0.477 175.669 176.094 0.088 0.000 1.407 49 V CA -1.409 60.949 62.300 0.096 0.000 0.983 49 V CB 1.984 33.879 31.823 0.119 0.000 1.128 49 V HN 0.186 nan 8.190 nan 0.000 0.439 50 K N 2.311 122.753 120.400 0.069 0.000 2.379 50 K HA 0.478 4.798 4.320 -0.000 0.000 0.284 50 K C -0.533 176.110 176.600 0.072 0.000 1.044 50 K CA 0.045 56.368 56.287 0.060 0.000 0.974 50 K CB 1.212 33.739 32.500 0.044 0.000 0.962 50 K HN 0.804 nan 8.250 nan 0.000 0.474 51 V N 4.669 124.627 119.914 0.073 0.000 2.439 51 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 51 V C 1.230 177.356 176.094 0.054 0.000 1.039 51 V CA -0.648 61.699 62.300 0.078 0.000 0.913 51 V CB 1.429 33.308 31.823 0.094 0.000 0.983 51 V HN 0.529 nan 8.190 nan 0.000 0.460 52 V N 2.552 122.494 119.914 0.046 0.000 3.263 52 V HA 0.268 4.388 4.120 -0.000 0.000 0.248 52 V C 0.543 176.652 176.094 0.025 0.000 1.145 52 V CA 0.758 63.077 62.300 0.030 0.000 1.107 52 V CB -0.127 31.709 31.823 0.022 0.000 0.797 52 V HN 0.943 nan 8.190 nan 0.000 0.467 53 K N 0.397 120.814 120.400 0.029 0.000 2.572 53 K HA 0.571 4.891 4.320 -0.000 0.000 0.263 53 K C -2.216 174.402 176.600 0.030 0.000 0.932 53 K CA -0.393 55.907 56.287 0.022 0.000 0.838 53 K CB 2.797 35.301 32.500 0.008 0.000 1.366 53 K HN -0.080 nan 8.250 nan 0.000 0.425 54 V N 2.773 122.704 119.914 0.029 0.000 2.531 54 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 54 V C -0.593 175.512 176.094 0.019 0.000 1.034 54 V CA -0.938 61.383 62.300 0.036 0.000 0.865 54 V CB 1.645 33.497 31.823 0.049 0.000 0.995 54 V HN 0.787 nan 8.190 nan 0.000 0.424 55 N N 2.199 120.904 118.700 0.009 0.000 2.399 55 N HA 0.743 5.483 4.740 -0.000 0.000 0.295 55 N C -0.453 175.052 175.510 -0.008 0.000 1.048 55 N CA -0.435 52.612 53.050 -0.005 0.000 0.886 55 N CB 2.476 40.950 38.487 -0.022 0.000 1.185 55 N HN 0.860 nan 8.380 nan 0.000 0.487 56 T N -0.681 113.865 114.554 -0.013 0.000 2.887 56 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 56 T C -1.273 173.404 174.700 -0.038 0.000 1.087 56 T CA -0.698 61.383 62.100 -0.032 0.000 1.009 56 T CB 1.359 70.203 68.868 -0.040 0.000 1.203 56 T HN 0.271 nan 8.240 nan 0.000 0.518 57 L N -1.553 119.629 121.223 -0.069 0.000 2.724 57 L HA 0.549 4.889 4.340 -0.000 0.000 0.258 57 L C -0.866 175.963 176.870 -0.069 0.000 0.967 57 L CA -1.070 53.751 54.840 -0.032 0.000 0.891 57 L CB 0.401 42.467 42.059 0.012 0.000 1.456 57 L HN 0.834 nan 8.230 nan 0.000 0.416 58 H N 0.152 119.262 119.070 0.066 0.000 2.505 58 H HA 0.715 5.271 4.556 -0.000 0.000 0.351 58 H C -0.926 174.464 175.328 0.104 0.000 1.151 58 H CA -0.430 55.669 56.048 0.084 0.000 1.339 58 H CB 2.637 32.431 29.762 0.053 0.000 1.483 58 H HN 0.443 nan 8.280 nan 0.000 0.558 59 V N 3.989 124.056 119.914 0.255 0.000 2.325 59 V HA 0.132 4.252 4.120 -0.000 0.000 0.280 59 V C 0.537 176.706 176.094 0.126 0.000 1.016 59 V CA -0.618 61.803 62.300 0.201 0.000 0.818 59 V CB 0.980 32.977 31.823 0.289 0.000 1.019 59 V HN 0.609 nan 8.190 nan 0.000 0.434 60 R N 3.141 123.697 120.500 0.093 0.000 2.480 60 R HA 0.228 4.568 4.340 -0.000 0.000 0.303 60 R C 0.825 177.142 176.300 0.028 0.000 0.985 60 R CA 0.300 56.428 56.100 0.048 0.000 1.051 60 R CB 0.486 30.805 30.300 0.033 0.000 0.935 60 R HN 0.874 nan 8.270 nan 0.000 0.410 61 G N 4.400 113.203 108.800 0.005 0.000 2.365 61 G HA2 0.009 3.969 3.960 -0.000 0.000 0.249 61 G HA3 0.009 3.969 3.960 -0.000 0.000 0.249 61 G C -0.375 174.519 174.900 -0.010 0.000 1.288 61 G CA -0.520 44.570 45.100 -0.017 0.000 0.887 61 G HN 0.557 nan 8.290 nan 0.000 0.524 62 K N 1.720 122.113 120.400 -0.012 0.000 2.414 62 K HA 0.110 4.430 4.320 -0.000 0.000 0.272 62 K C -0.211 176.385 176.600 -0.007 0.000 0.993 62 K CA -0.068 56.216 56.287 -0.005 0.000 0.964 62 K CB 0.682 33.179 32.500 -0.004 0.000 0.925 62 K HN 0.243 nan 8.250 nan 0.000 0.487 63 K N 3.686 124.085 120.400 -0.002 0.000 2.292 63 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 63 K C 0.148 176.749 176.600 0.002 0.000 1.062 63 K CA -0.187 56.099 56.287 -0.001 0.000 0.916 63 K CB 0.988 33.489 32.500 0.001 0.000 1.166 63 K HN 0.408 nan 8.250 nan 0.000 0.458 64 K N 2.045 122.447 120.400 0.002 0.000 2.520 64 K HA 0.441 4.761 4.320 -0.000 0.000 0.256 64 K C 0.157 176.767 176.600 0.015 0.000 1.033 64 K CA -0.829 55.462 56.287 0.007 0.000 1.007 64 K CB 0.795 33.298 32.500 0.004 0.000 1.330 64 K HN 0.508 nan 8.250 nan 0.000 0.507 65 R N 0.703 121.216 120.500 0.021 0.000 2.647 65 R HA 0.210 4.550 4.340 -0.000 0.000 0.260 65 R C -1.954 174.371 176.300 0.042 0.000 1.154 65 R CA -0.562 55.560 56.100 0.035 0.000 1.029 65 R CB -0.256 30.060 30.300 0.027 0.000 1.262 65 R HN 0.597 nan 8.270 nan 0.000 0.437 66 L N 3.869 125.133 121.223 0.069 0.000 2.264 66 L HA 0.520 4.860 4.340 -0.000 0.000 0.287 66 L C 0.759 177.694 176.870 0.107 0.000 1.039 66 L CA 1.015 55.900 54.840 0.076 0.000 0.829 66 L CB 0.768 42.872 42.059 0.074 0.000 1.211 66 L HN 1.106 nan 8.230 nan 0.000 0.427 67 G N 4.598 113.433 108.800 0.057 0.000 2.566 67 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.280 67 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.280 67 G C 0.483 175.360 174.900 -0.038 0.000 1.225 67 G CA 0.591 45.706 45.100 0.026 0.000 0.966 67 G HN 1.011 nan 8.290 nan 0.000 0.560 68 R N -0.476 119.925 120.500 -0.164 0.000 2.328 68 R HA 0.198 4.538 4.340 -0.000 0.000 0.207 68 R C 0.664 176.741 176.300 -0.372 0.000 1.056 68 R CA 1.307 57.224 56.100 -0.305 0.000 1.016 68 R CB -0.364 29.683 30.300 -0.423 0.000 0.872 68 R HN 0.504 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 0.292 4.842 4.550 -0.000 0.000 0.347 69 Y C 0.079 175.976 175.900 -0.005 0.000 0.976 69 Y CA -1.027 57.071 58.100 -0.004 0.000 1.190 69 Y CB 0.964 39.422 38.460 -0.004 0.000 1.136 69 Y HN -0.015 nan 8.280 nan 0.000 0.517 70 L N 3.951 125.242 121.223 0.113 0.000 2.289 70 L HA 0.733 5.073 4.340 -0.000 0.000 0.285 70 L C 0.297 177.203 176.870 0.061 0.000 1.049 70 L CA 0.117 54.994 54.840 0.062 0.000 0.804 70 L CB 0.804 42.881 42.059 0.029 0.000 1.195 70 L HN 0.862 nan 8.230 nan 0.000 0.428 71 G N 4.068 112.893 108.800 0.042 0.000 3.021 71 G HA2 0.594 4.554 3.960 -0.000 0.000 0.290 71 G HA3 0.594 4.554 3.960 -0.000 0.000 0.290 71 G C -1.754 173.153 174.900 0.013 0.000 1.291 71 G CA -0.556 44.560 45.100 0.028 0.000 0.834 71 G HN 0.490 nan 8.290 nan 0.000 0.564 72 K N 0.110 120.512 120.400 0.004 0.000 2.550 72 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 72 K C -0.777 175.814 176.600 -0.014 0.000 0.943 72 K CA -0.777 55.508 56.287 -0.005 0.000 0.806 72 K CB 3.101 35.599 32.500 -0.005 0.000 1.289 72 K HN 0.397 nan 8.250 nan 0.000 0.435 73 R N 1.965 122.453 120.500 -0.021 0.000 2.637 73 R HA 0.298 4.638 4.340 -0.000 0.000 0.269 73 R C -2.106 174.168 176.300 -0.042 0.000 1.089 73 R CA -1.465 54.613 56.100 -0.037 0.000 1.177 73 R CB 0.270 30.541 30.300 -0.048 0.000 1.091 73 R HN 0.387 nan 8.270 nan 0.000 0.540 74 P HA 0.127 nan 4.420 nan 0.000 0.282 74 P C -1.238 176.020 177.300 -0.070 0.000 1.249 74 P CA -0.372 62.694 63.100 -0.058 0.000 0.806 74 P CB 0.764 32.425 31.700 -0.066 0.000 0.984 75 D N 1.812 122.186 120.400 -0.044 0.000 2.358 75 D HA 0.438 5.078 4.640 -0.000 0.000 0.244 75 D C 0.135 176.416 176.300 -0.031 0.000 1.163 75 D CA 0.199 54.189 54.000 -0.017 0.000 0.945 75 D CB 0.446 41.260 40.800 0.023 0.000 1.152 75 D HN 0.259 nan 8.370 nan 0.000 0.451 76 R N -0.094 120.416 120.500 0.016 0.000 2.707 76 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 76 R C -1.062 175.361 176.300 0.204 0.000 1.011 76 R CA -1.022 55.108 56.100 0.051 0.000 0.893 76 R CB 1.254 31.472 30.300 -0.137 0.000 1.233 76 R HN 0.196 nan 8.270 nan 0.000 0.464 77 K N 2.011 122.518 120.400 0.179 0.000 2.334 77 K HA 0.219 4.539 4.320 -0.000 0.000 0.265 77 K C -0.814 175.903 176.600 0.196 0.000 1.039 77 K CA -0.556 55.764 56.287 0.054 0.000 0.920 77 K CB 0.798 33.201 32.500 -0.161 0.000 1.160 77 K HN 0.560 nan 8.250 nan 0.000 0.451 78 K N 3.074 123.575 120.400 0.168 0.000 2.249 78 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 78 K C -1.371 175.182 176.600 -0.079 0.000 1.033 78 K CA -0.353 55.882 56.287 -0.086 0.000 0.946 78 K CB 1.267 33.517 32.500 -0.416 0.000 1.005 78 K HN 0.576 nan 8.250 nan 0.000 0.469 79 A N 4.744 127.534 122.820 -0.050 0.000 2.449 79 A HA 0.528 4.848 4.320 -0.000 0.000 0.302 79 A C -0.890 176.713 177.584 0.030 0.000 1.048 79 A CA -1.036 51.011 52.037 0.017 0.000 0.708 79 A CB 0.806 19.860 19.000 0.088 0.000 1.274 79 A HN 0.885 nan 8.150 nan 0.000 0.410 80 I N 0.847 121.416 120.570 -0.002 0.000 2.420 80 I HA 0.686 4.856 4.170 -0.000 0.000 0.282 80 I C -0.543 175.581 176.117 0.011 0.000 1.019 80 I CA -0.900 60.375 61.300 -0.042 0.000 1.130 80 I CB 1.475 39.415 38.000 -0.100 0.000 1.262 80 I HN 0.427 nan 8.210 nan 0.000 0.454 81 V N 2.976 122.924 119.914 0.057 0.000 2.607 81 V HA 0.508 4.628 4.120 -0.000 0.000 0.289 81 V C -0.008 176.113 176.094 0.044 0.000 1.053 81 V CA -0.398 61.964 62.300 0.102 0.000 0.996 81 V CB 1.212 33.170 31.823 0.226 0.000 0.995 81 V HN 0.891 nan 8.190 nan 0.000 0.476 82 Q N 3.239 123.063 119.800 0.039 0.000 2.347 82 Q HA 0.568 4.908 4.340 -0.000 0.000 0.262 82 Q C -0.958 175.069 176.000 0.044 0.000 0.980 82 Q CA -0.369 55.438 55.803 0.007 0.000 0.867 82 Q CB 1.516 30.249 28.738 -0.007 0.000 1.242 82 Q HN 0.803 nan 8.270 nan 0.000 0.453 83 V N 2.832 122.776 119.914 0.051 0.000 2.644 83 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 83 V C 0.339 176.464 176.094 0.052 0.000 1.053 83 V CA -0.762 61.593 62.300 0.091 0.000 0.987 83 V CB 1.181 33.108 31.823 0.173 0.000 1.006 83 V HN 0.974 nan 8.190 nan 0.000 0.472 84 A N 6.495 129.348 122.820 0.054 0.000 2.565 84 A HA 0.299 4.619 4.320 -0.000 0.000 0.237 84 A C -1.796 175.806 177.584 0.030 0.000 1.053 84 A CA -0.634 51.425 52.037 0.036 0.000 0.755 84 A CB -0.696 18.327 19.000 0.037 0.000 0.980 84 A HN 0.748 nan 8.150 nan 0.000 0.506 85 P HA 0.088 nan 4.420 nan 0.000 0.263 85 P C 1.109 178.420 177.300 0.018 0.000 1.168 85 P CA 1.638 64.745 63.100 0.011 0.000 0.759 85 P CB 0.411 32.114 31.700 0.006 0.000 0.782 86 G N 2.600 111.410 108.800 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 0.177 175.099 174.900 0.037 0.000 1.589 86 G CA 0.200 45.313 45.100 0.022 0.000 1.172 86 G HN 0.756 nan 8.290 nan 0.000 0.660 87 Q N 1.695 121.523 119.800 0.047 0.000 2.730 87 Q HA 0.390 4.730 4.340 -0.000 0.000 0.255 87 Q C 0.243 176.305 176.000 0.104 0.000 1.155 87 Q CA 0.954 56.794 55.803 0.063 0.000 1.035 87 Q CB 0.111 28.888 28.738 0.065 0.000 1.335 87 Q HN 1.022 nan 8.270 nan 0.000 0.556 88 K N -1.526 118.936 120.400 0.103 0.000 2.597 88 K HA 0.412 4.732 4.320 -0.000 0.000 0.282 88 K C -1.392 175.163 176.600 -0.075 0.000 0.975 88 K CA -0.879 55.499 56.287 0.153 0.000 0.867 88 K CB 1.069 33.655 32.500 0.142 0.000 1.465 88 K HN 0.487 nan 8.250 nan 0.000 0.417 89 I N 3.152 123.433 120.570 -0.482 0.000 2.282 89 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 89 I C 0.998 176.809 176.117 -0.510 0.000 1.090 89 I CA -0.226 60.685 61.300 -0.649 0.000 1.231 89 I CB 0.784 38.054 38.000 -1.216 0.000 1.434 89 I HN 0.818 nan 8.210 nan 0.000 0.487 90 E N 4.322 124.378 120.200 -0.241 0.000 2.118 90 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 90 E C 2.109 178.591 176.600 -0.198 0.000 0.992 90 E CA 1.432 57.726 56.400 -0.178 0.000 0.804 90 E CB 0.311 29.962 29.700 -0.082 0.000 0.741 90 E HN 0.766 nan 8.360 nan 0.000 0.458 91 A N 1.094 123.816 122.820 -0.163 0.000 1.917 91 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 91 A C 2.320 179.794 177.584 -0.182 0.000 1.182 91 A CA 1.337 53.316 52.037 -0.097 0.000 0.633 91 A CB -0.641 18.387 19.000 0.046 0.000 0.819 91 A HN 0.224 nan 8.150 nan 0.000 0.448 92 L N -0.893 120.102 121.223 -0.380 0.000 2.270 92 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 92 L C 2.138 178.683 176.870 -0.542 0.000 1.104 92 L CA 0.561 55.141 54.840 -0.435 0.000 0.804 92 L CB -0.542 41.128 42.059 -0.649 0.000 0.937 92 L HN 0.362 nan 8.230 nan 0.000 0.450 93 E N 0.813 120.712 120.200 -0.501 0.000 2.333 93 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 93 E C 1.226 177.687 176.600 -0.233 0.000 1.007 93 E CA 0.485 56.647 56.400 -0.397 0.000 0.845 93 E CB -0.211 29.338 29.700 -0.252 0.000 0.766 93 E HN 0.423 nan 8.360 nan 0.000 0.507 94 G N 0.000 108.691 108.800 -0.181 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 45.028 45.100 -0.120 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925