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 3g8t_1_C DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.025 176.300 -0.459 0.000 0.893 7 R CA 0.000 55.993 56.100 -0.179 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.417 nan 4.420 nan 0.000 0.274 8 P C -1.087 175.894 177.300 -0.532 0.000 1.231 8 P CA -0.326 62.061 63.100 -1.189 0.000 0.790 8 P CB 0.681 31.968 31.700 -0.690 0.000 0.951 9 N N -0.043 118.471 118.700 -0.310 0.000 2.416 9 N HA 0.137 4.877 4.740 0.000 0.000 0.276 9 N C 0.557 176.143 175.510 0.128 0.000 1.261 9 N CA -0.403 52.667 53.050 0.032 0.000 0.790 9 N CB 0.943 39.523 38.487 0.155 0.000 1.554 9 N HN 0.309 nan 8.380 nan 0.000 0.481 10 H N -0.146 118.989 119.070 0.109 0.000 2.456 10 H HA 0.031 4.587 4.556 0.000 0.000 0.296 10 H C 0.114 175.577 175.328 0.226 0.000 1.079 10 H CA 1.335 57.476 56.048 0.155 0.000 1.322 10 H CB 0.219 30.048 29.762 0.110 0.000 1.388 10 H HN 0.283 nan 8.280 nan 0.000 0.538 11 T N 1.974 116.720 114.554 0.321 0.000 2.824 11 T HA 0.478 4.828 4.350 0.000 0.000 0.280 11 T C 0.253 175.118 174.700 0.275 0.000 0.995 11 T CA -0.781 61.479 62.100 0.267 0.000 1.009 11 T CB 1.315 70.328 68.868 0.240 0.000 0.955 11 T HN 0.200 nan 8.240 nan 0.000 0.452 12 I N 0.513 121.193 120.570 0.183 0.000 2.460 12 I HA 0.626 4.796 4.170 0.000 0.000 0.298 12 I C -0.919 175.188 176.117 -0.016 0.000 0.989 12 I CA -1.348 59.998 61.300 0.076 0.000 1.173 12 I CB 1.154 39.132 38.000 -0.036 0.000 1.338 12 I HN 0.574 nan 8.210 nan 0.000 0.456 13 Y N 6.976 127.171 120.300 -0.176 0.000 2.385 13 Y HA 0.688 5.238 4.550 0.000 0.000 0.341 13 Y C -0.933 174.770 175.900 -0.329 0.000 0.965 13 Y CA -0.680 57.184 58.100 -0.392 0.000 1.180 13 Y CB 0.840 39.136 38.460 -0.273 0.000 1.139 13 Y HN 0.528 nan 8.280 nan 0.000 0.502 14 I N 8.083 128.177 120.570 -0.793 0.000 2.354 14 I HA 0.344 4.514 4.170 0.000 0.000 0.292 14 I C -0.439 175.236 176.117 -0.737 0.000 0.989 14 I CA -0.663 60.286 61.300 -0.585 0.000 1.188 14 I CB 1.192 38.971 38.000 -0.369 0.000 1.342 14 I HN 0.709 nan 8.210 nan 0.000 0.457 15 N N 4.307 122.706 118.700 -0.501 0.000 3.091 15 N HA 0.309 5.049 4.740 0.000 0.000 0.329 15 N C 0.038 175.476 175.510 -0.121 0.000 1.430 15 N CA -0.768 52.083 53.050 -0.333 0.000 0.755 15 N CB 0.794 39.120 38.487 -0.269 0.000 1.626 15 N HN 0.585 nan 8.380 nan 0.000 0.614 16 N N -1.546 117.122 118.700 -0.053 0.000 2.741 16 N HA -0.160 4.580 4.740 0.000 0.000 0.250 16 N C -1.251 174.284 175.510 0.042 0.000 1.115 16 N CA 0.494 53.546 53.050 0.003 0.000 0.724 16 N CB -1.486 37.010 38.487 0.015 0.000 1.090 16 N HN 0.538 nan 8.380 nan 0.000 0.558 17 L N 0.078 121.323 121.223 0.037 0.000 2.436 17 L HA 0.239 4.579 4.340 0.000 0.000 0.265 17 L C 1.099 178.023 176.870 0.090 0.000 1.168 17 L CA -0.636 54.276 54.840 0.120 0.000 0.815 17 L CB 0.389 42.514 42.059 0.110 0.000 1.109 17 L HN 0.222 nan 8.230 nan 0.000 0.462 18 N N 1.493 120.265 118.700 0.119 0.000 2.452 18 N HA -0.043 4.697 4.740 0.000 0.000 0.266 18 N C 0.568 176.055 175.510 -0.039 0.000 1.209 18 N CA 0.399 53.463 53.050 0.023 0.000 0.929 18 N CB 0.819 39.303 38.487 -0.005 0.000 1.063 18 N HN 0.545 nan 8.380 nan 0.000 0.472 19 E N 1.525 121.705 120.200 -0.034 0.000 2.358 19 E HA -0.071 4.279 4.350 0.000 0.000 0.195 19 E C 0.885 177.444 176.600 -0.068 0.000 1.010 19 E CA 0.490 56.867 56.400 -0.038 0.000 0.856 19 E CB 0.330 30.020 29.700 -0.018 0.000 0.795 19 E HN 0.406 nan 8.360 nan 0.000 0.504 20 K N 0.161 120.505 120.400 -0.094 0.000 2.504 20 K HA 0.020 4.340 4.320 0.000 0.000 0.195 20 K C 0.450 176.956 176.600 -0.156 0.000 1.036 20 K CA 0.361 56.585 56.287 -0.106 0.000 0.984 20 K CB -0.317 32.125 32.500 -0.096 0.000 0.788 20 K HN 0.062 nan 8.250 nan 0.000 0.488 21 I N 1.581 122.016 120.570 -0.224 0.000 2.353 21 I HA 0.171 4.341 4.170 0.000 0.000 0.293 21 I C 0.428 176.454 176.117 -0.151 0.000 0.992 21 I CA -0.577 60.547 61.300 -0.294 0.000 1.268 21 I CB 1.237 38.855 38.000 -0.636 0.000 1.387 21 I HN -0.039 nan 8.210 nan 0.000 0.478 22 K N 4.866 125.202 120.400 -0.107 0.000 2.494 22 K HA -0.046 4.274 4.320 0.000 0.000 0.273 22 K C 1.331 177.919 176.600 -0.020 0.000 0.970 22 K CA -0.088 56.170 56.287 -0.048 0.000 0.963 22 K CB 0.537 33.019 32.500 -0.029 0.000 0.913 22 K HN 0.463 nan 8.250 nan 0.000 0.502 23 K N 2.103 122.502 120.400 -0.002 0.000 2.063 23 K HA -0.242 4.078 4.320 0.000 0.000 0.208 23 K C 1.108 177.728 176.600 0.034 0.000 1.048 23 K CA 1.999 58.297 56.287 0.018 0.000 0.928 23 K CB 0.026 32.536 32.500 0.017 0.000 0.713 23 K HN 0.569 nan 8.250 nan 0.000 0.442 24 D N 0.607 121.024 120.400 0.029 0.000 2.162 24 D HA -0.109 4.531 4.640 0.000 0.000 0.203 24 D C 1.831 178.167 176.300 0.060 0.000 0.967 24 D CA 0.736 54.759 54.000 0.038 0.000 0.840 24 D CB 0.148 40.964 40.800 0.026 0.000 0.972 24 D HN 0.365 nan 8.370 nan 0.000 0.482 25 E N -0.220 120.015 120.200 0.057 0.000 2.031 25 E HA -0.181 4.169 4.350 0.000 0.000 0.193 25 E C 2.225 178.921 176.600 0.160 0.000 0.994 25 E CA 0.605 57.059 56.400 0.090 0.000 0.800 25 E CB -0.125 29.608 29.700 0.055 0.000 0.752 25 E HN 0.144 nan 8.360 nan 0.000 0.447 26 L N 1.778 123.084 121.223 0.138 0.000 2.042 26 L HA -0.207 4.133 4.340 0.000 0.000 0.210 26 L C 2.351 179.372 176.870 0.251 0.000 1.076 26 L CA 1.998 56.981 54.840 0.238 0.000 0.749 26 L CB -0.426 41.722 42.059 0.149 0.000 0.893 26 L HN 0.011 nan 8.230 nan 0.000 0.432 27 K N -0.811 119.684 120.400 0.159 0.000 2.097 27 K HA -0.191 4.129 4.320 0.000 0.000 0.206 27 K C 2.094 178.796 176.600 0.171 0.000 1.049 27 K CA 1.457 57.826 56.287 0.138 0.000 0.933 27 K CB 0.021 32.572 32.500 0.085 0.000 0.717 27 K HN 0.360 nan 8.250 nan 0.000 0.442 28 K N -0.416 120.083 120.400 0.165 0.000 2.076 28 K HA 0.010 4.330 4.320 0.000 0.000 0.204 28 K C 2.148 178.894 176.600 0.243 0.000 1.051 28 K CA 1.046 57.433 56.287 0.167 0.000 0.949 28 K CB 0.091 32.658 32.500 0.111 0.000 0.726 28 K HN -0.006 nan 8.250 nan 0.000 0.443 29 S N 1.636 117.516 115.700 0.301 0.000 2.399 29 S HA -0.047 4.423 4.470 0.000 0.000 0.231 29 S C 1.883 176.754 174.600 0.452 0.000 1.022 29 S CA 0.941 59.380 58.200 0.399 0.000 0.983 29 S CB -0.118 63.399 63.200 0.528 0.000 0.803 29 S HN 0.192 nan 8.310 nan 0.000 0.480 30 L N 0.140 121.599 121.223 0.394 0.000 2.131 30 L HA -0.019 4.321 4.340 0.000 0.000 0.206 30 L C 2.431 179.500 176.870 0.331 0.000 1.087 30 L CA 1.024 56.045 54.840 0.302 0.000 0.767 30 L CB -0.509 41.674 42.059 0.206 0.000 0.917 30 L HN 0.387 nan 8.230 nan 0.000 0.441 31 H N 0.338 119.525 119.070 0.194 0.000 2.546 31 H HA 0.003 4.559 4.556 0.000 0.000 0.277 31 H C 1.947 177.358 175.328 0.138 0.000 1.004 31 H CA 1.008 57.149 56.048 0.156 0.000 1.231 31 H CB 0.518 30.339 29.762 0.099 0.000 1.382 31 H HN 0.302 nan 8.280 nan 0.000 0.580 32 A N 0.182 123.149 122.820 0.245 0.000 2.014 32 A HA -0.007 4.313 4.320 0.000 0.000 0.218 32 A C 2.417 180.032 177.584 0.051 0.000 1.163 32 A CA 0.831 52.961 52.037 0.155 0.000 0.652 32 A CB -0.153 18.941 19.000 0.156 0.000 0.808 32 A HN 0.378 nan 8.150 nan 0.000 0.449 33 I N -3.165 117.409 120.570 0.007 0.000 3.039 33 I HA 0.079 4.249 4.170 0.000 0.000 0.270 33 I C 1.493 177.498 176.117 -0.187 0.000 1.150 33 I CA 0.462 61.643 61.300 -0.198 0.000 1.448 33 I CB -0.016 37.726 38.000 -0.430 0.000 1.197 33 I HN 0.199 nan 8.210 nan 0.000 0.450 34 F N 1.364 121.366 119.950 0.087 0.000 2.780 34 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 34 F C 2.670 178.638 175.800 0.281 0.000 1.146 34 F CA 0.713 58.911 58.000 0.331 0.000 1.428 34 F CB -0.395 38.744 39.000 0.231 0.000 1.115 34 F HN 0.055 nan 8.300 nan 0.000 0.583 35 S N 0.836 116.601 115.700 0.108 0.000 2.474 35 S HA -0.212 4.258 4.470 0.000 0.000 0.235 35 S C 1.960 176.586 174.600 0.043 0.000 0.997 35 S CA 0.852 59.053 58.200 0.003 0.000 0.949 35 S CB -0.568 62.582 63.200 -0.084 0.000 0.766 35 S HN 0.556 nan 8.310 nan 0.000 0.517 36 R N 0.338 120.793 120.500 -0.075 0.000 2.119 36 R HA 0.195 4.535 4.340 0.000 0.000 0.222 36 R C 1.375 177.526 176.300 -0.248 0.000 1.088 36 R CA 1.078 57.036 56.100 -0.237 0.000 0.984 36 R CB -1.061 28.968 30.300 -0.451 0.000 0.884 36 R HN 0.424 nan 8.270 nan 0.000 0.447 37 F N 0.973 120.922 119.950 -0.001 0.000 2.502 37 F HA 0.275 4.802 4.527 -0.000 0.000 0.298 37 F C 1.263 177.019 175.800 -0.074 0.000 1.111 37 F CA 1.061 59.011 58.000 -0.083 0.000 1.445 37 F CB 0.054 38.936 39.000 -0.197 0.000 1.081 37 F HN 0.405 nan 8.300 nan 0.000 0.558 38 G N -0.408 108.513 108.800 0.201 0.000 2.361 38 G HA2 0.195 4.155 3.960 0.000 0.000 0.305 38 G HA3 0.195 4.155 3.960 0.000 0.000 0.305 38 G C -1.505 173.574 174.900 0.298 0.000 1.367 38 G CA -1.078 44.139 45.100 0.196 0.000 0.951 38 G HN 0.188 nan 8.290 nan 0.000 0.615 39 Q N -0.466 119.472 119.800 0.230 0.000 2.352 39 Q HA 0.621 4.961 4.340 0.000 0.000 0.260 39 Q C -0.356 175.771 176.000 0.211 0.000 0.976 39 Q CA -0.246 55.672 55.803 0.192 0.000 0.881 39 Q CB 1.226 30.049 28.738 0.141 0.000 1.235 39 Q HN 0.496 nan 8.270 nan 0.000 0.419 40 I N 3.730 124.357 120.570 0.095 0.000 2.359 40 I HA 0.089 4.259 4.170 0.000 0.000 0.294 40 I C 0.711 176.850 176.117 0.037 0.000 0.987 40 I CA -0.614 60.653 61.300 -0.056 0.000 1.225 40 I CB 1.269 39.121 38.000 -0.246 0.000 1.366 40 I HN 0.772 nan 8.210 nan 0.000 0.466 41 L N 3.283 124.505 121.223 -0.001 0.000 2.068 41 L HA 0.149 4.489 4.340 0.000 0.000 0.204 41 L C 0.272 177.151 176.870 0.015 0.000 1.076 41 L CA 1.142 55.996 54.840 0.024 0.000 0.753 41 L CB -0.073 41.999 42.059 0.021 0.000 0.910 41 L HN 0.632 nan 8.230 nan 0.000 0.439 42 D N -1.670 118.720 120.400 -0.016 0.000 2.706 42 D HA 0.406 5.046 4.640 0.000 0.000 0.225 42 D C -1.396 174.888 176.300 -0.027 0.000 1.241 42 D CA -0.414 53.584 54.000 -0.003 0.000 0.784 42 D CB 1.984 42.783 40.800 -0.002 0.000 1.521 42 D HN -0.138 nan 8.370 nan 0.000 0.461 43 I N 2.422 122.995 120.570 0.006 0.000 2.382 43 I HA 0.299 4.469 4.170 0.000 0.000 0.286 43 I C -0.626 175.515 176.117 0.039 0.000 1.002 43 I CA -0.792 60.507 61.300 -0.000 0.000 1.135 43 I CB 1.392 39.398 38.000 0.011 0.000 1.288 43 I HN 0.153 nan 8.210 nan 0.000 0.448 44 L N 8.060 129.331 121.223 0.079 0.000 2.255 44 L HA 0.453 4.793 4.340 0.000 0.000 0.289 44 L C -0.262 176.693 176.870 0.141 0.000 1.046 44 L CA -0.198 54.705 54.840 0.105 0.000 0.816 44 L CB 1.298 43.418 42.059 0.101 0.000 1.197 44 L HN 0.264 nan 8.230 nan 0.000 0.427 45 V N 2.569 122.538 119.914 0.092 0.000 2.540 45 V HA 0.718 4.838 4.120 0.000 0.000 0.302 45 V C -0.161 175.974 176.094 0.069 0.000 1.035 45 V CA -0.420 61.928 62.300 0.081 0.000 0.873 45 V CB 1.964 33.824 31.823 0.061 0.000 0.992 45 V HN 0.747 nan 8.190 nan 0.000 0.428 46 S N 3.091 118.835 115.700 0.074 0.000 2.632 46 S HA 0.720 5.191 4.470 0.000 0.000 0.289 46 S C 0.044 174.671 174.600 0.045 0.000 1.115 46 S CA -0.611 57.623 58.200 0.057 0.000 0.889 46 S CB 2.138 65.379 63.200 0.068 0.000 1.116 46 S HN 0.725 nan 8.310 nan 0.000 0.486 47 R N 0.974 121.493 120.500 0.032 0.000 2.535 47 R HA 0.311 4.651 4.340 0.000 0.000 0.323 47 R C 0.178 176.491 176.300 0.022 0.000 0.979 47 R CA 0.161 56.274 56.100 0.022 0.000 1.120 47 R CB 0.262 30.568 30.300 0.010 0.000 1.306 47 R HN 0.693 nan 8.270 nan 0.000 0.540 48 S N -0.369 115.348 115.700 0.029 0.000 2.576 48 S HA -0.044 4.426 4.470 0.000 0.000 0.272 48 S C 1.329 175.948 174.600 0.032 0.000 1.352 48 S CA -0.520 57.696 58.200 0.028 0.000 1.021 48 S CB 0.844 64.062 63.200 0.031 0.000 0.887 48 S HN 0.222 nan 8.310 nan 0.000 0.542 49 L N 1.316 122.555 121.223 0.027 0.000 2.021 49 L HA -0.160 4.180 4.340 0.000 0.000 0.215 49 L C 2.540 179.433 176.870 0.038 0.000 1.074 49 L CA 2.107 56.963 54.840 0.027 0.000 0.760 49 L CB -0.605 41.468 42.059 0.022 0.000 0.889 49 L HN 0.929 nan 8.230 nan 0.000 0.433 50 K N -1.869 118.558 120.400 0.045 0.000 2.217 50 K HA -0.063 4.257 4.320 0.000 0.000 0.202 50 K C 1.145 177.797 176.600 0.086 0.000 1.051 50 K CA 0.925 57.248 56.287 0.060 0.000 0.952 50 K CB 0.141 32.674 32.500 0.055 0.000 0.736 50 K HN 0.279 nan 8.250 nan 0.000 0.453 51 M N 1.297 120.946 119.600 0.082 0.000 2.412 51 M HA 0.099 4.579 4.480 0.000 0.000 0.315 51 M C -0.443 175.903 176.300 0.075 0.000 1.092 51 M CA -0.024 55.342 55.300 0.109 0.000 0.974 51 M CB 0.740 33.413 32.600 0.123 0.000 1.437 51 M HN 0.017 nan 8.290 nan 0.000 0.524 52 R N -0.494 120.036 120.500 0.050 0.000 2.490 52 R HA 0.581 4.921 4.340 0.000 0.000 0.278 52 R C 0.892 177.200 176.300 0.013 0.000 1.069 52 R CA 0.632 56.749 56.100 0.027 0.000 1.080 52 R CB 0.212 30.523 30.300 0.019 0.000 1.030 52 R HN 0.269 nan 8.270 nan 0.000 0.491 53 G N 0.843 109.643 108.800 -0.001 0.000 2.162 53 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 53 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 53 G C -0.311 174.545 174.900 -0.074 0.000 0.976 53 G CA 0.508 45.599 45.100 -0.016 0.000 0.655 53 G HN 0.657 nan 8.290 nan 0.000 0.533 54 Q N -0.741 119.001 119.800 -0.097 0.000 2.433 54 Q HA 0.830 5.170 4.340 0.000 0.000 0.279 54 Q C -0.168 175.697 176.000 -0.224 0.000 1.105 54 Q CA -0.199 55.448 55.803 -0.260 0.000 0.815 54 Q CB 2.410 31.007 28.738 -0.236 0.000 1.403 54 Q HN 1.044 nan 8.270 nan 0.000 0.435 55 A N 1.012 123.577 122.820 -0.424 0.000 2.587 55 A HA 0.819 5.139 4.320 0.000 0.000 0.293 55 A C -1.893 175.386 177.584 -0.509 0.000 1.087 55 A CA -0.562 51.310 52.037 -0.274 0.000 0.692 55 A CB 1.135 20.030 19.000 -0.174 0.000 1.291 55 A HN 0.565 nan 8.150 nan 0.000 0.407 56 F N 0.965 120.856 119.950 -0.099 0.000 2.496 56 F HA 0.490 5.017 4.527 -0.000 0.000 0.341 56 F C -0.114 175.590 175.800 -0.160 0.000 1.134 56 F CA -0.584 57.366 58.000 -0.085 0.000 0.968 56 F CB 2.278 41.274 39.000 -0.007 0.000 1.205 56 F HN 0.277 nan 8.300 nan 0.000 0.436 57 V N 5.376 125.203 119.914 -0.145 0.000 2.364 57 V HA 0.342 4.462 4.120 0.000 0.000 0.272 57 V C 0.163 176.076 176.094 -0.303 0.000 1.036 57 V CA -0.582 61.503 62.300 -0.358 0.000 0.880 57 V CB 1.180 32.561 31.823 -0.736 0.000 0.991 57 V HN 0.517 nan 8.190 nan 0.000 0.460 58 I N 5.931 126.347 120.570 -0.257 0.000 2.307 58 I HA 0.371 4.541 4.170 0.000 0.000 0.287 58 I C -0.390 175.628 176.117 -0.166 0.000 1.054 58 I CA -0.025 61.213 61.300 -0.104 0.000 1.218 58 I CB 0.308 38.297 38.000 -0.017 0.000 1.398 58 I HN 0.376 nan 8.210 nan 0.000 0.475 59 F N 5.003 125.000 119.950 0.078 0.000 2.375 59 F HA 0.257 4.784 4.527 0.000 0.000 0.333 59 F C 1.633 177.520 175.800 0.145 0.000 1.104 59 F CA -0.349 57.704 58.000 0.090 0.000 1.149 59 F CB 0.948 39.990 39.000 0.070 0.000 1.190 59 F HN 0.406 nan 8.300 nan 0.000 0.533 60 K N 0.364 120.961 120.400 0.328 0.000 2.097 60 K HA -0.067 4.253 4.320 0.000 0.000 0.205 60 K C -0.100 176.698 176.600 0.330 0.000 1.050 60 K CA 1.249 57.695 56.287 0.265 0.000 0.938 60 K CB 0.208 32.816 32.500 0.179 0.000 0.718 60 K HN 0.501 nan 8.250 nan 0.000 0.442 61 E N 0.482 120.824 120.200 0.237 0.000 2.199 61 E HA 0.067 4.417 4.350 0.000 0.000 0.269 61 E C 0.969 177.535 176.600 -0.057 0.000 0.899 61 E CA -0.265 56.185 56.400 0.083 0.000 0.772 61 E CB 2.180 31.910 29.700 0.050 0.000 1.155 61 E HN -0.152 nan 8.360 nan 0.000 0.408 62 V N 1.722 121.470 119.914 -0.276 0.000 2.407 62 V HA -0.268 3.852 4.120 0.000 0.000 0.248 62 V C 2.396 178.403 176.094 -0.146 0.000 1.055 62 V CA 2.169 64.300 62.300 -0.281 0.000 1.049 62 V CB -0.592 31.014 31.823 -0.362 0.000 0.662 62 V HN 0.737 nan 8.190 nan 0.000 0.455 63 S N 0.686 116.316 115.700 -0.117 0.000 2.378 63 S HA -0.306 4.164 4.470 0.000 0.000 0.229 63 S C 2.205 176.727 174.600 -0.129 0.000 1.052 63 S CA 2.531 60.680 58.200 -0.086 0.000 1.084 63 S CB -0.484 62.685 63.200 -0.052 0.000 0.950 63 S HN 0.665 nan 8.310 nan 0.000 0.440 64 S N 1.650 117.236 115.700 -0.189 0.000 2.370 64 S HA -0.002 4.468 4.470 0.000 0.000 0.226 64 S C 2.273 176.419 174.600 -0.756 0.000 1.033 64 S CA 1.171 59.124 58.200 -0.412 0.000 1.011 64 S CB -0.867 62.053 63.200 -0.466 0.000 0.852 64 S HN 0.779 nan 8.310 nan 0.000 0.457 65 A N 1.438 123.929 122.820 -0.547 0.000 1.930 65 A HA -0.082 4.238 4.320 0.000 0.000 0.217 65 A C 2.324 179.806 177.584 -0.171 0.000 1.175 65 A CA 1.895 53.736 52.037 -0.326 0.000 0.627 65 A CB -1.190 17.861 19.000 0.086 0.000 0.815 65 A HN 0.498 nan 8.150 nan 0.000 0.443 66 T N 0.720 115.237 114.554 -0.062 0.000 2.812 66 T HA -0.114 4.236 4.350 0.000 0.000 0.264 66 T C 1.808 176.443 174.700 -0.108 0.000 1.042 66 T CA 1.319 63.432 62.100 0.022 0.000 1.140 66 T CB -0.386 68.521 68.868 0.065 0.000 0.870 66 T HN 0.473 nan 8.240 nan 0.000 0.445 67 N N 1.839 120.447 118.700 -0.153 0.000 2.084 67 N HA -0.020 4.720 4.740 0.000 0.000 0.190 67 N C 2.192 177.465 175.510 -0.394 0.000 1.030 67 N CA 1.438 54.413 53.050 -0.124 0.000 0.849 67 N CB -0.716 37.809 38.487 0.064 0.000 1.012 67 N HN 0.432 nan 8.380 nan 0.000 0.423 68 A N 1.237 123.538 122.820 -0.866 0.000 1.940 68 A HA -0.086 4.234 4.320 0.000 0.000 0.219 68 A C 2.347 179.639 177.584 -0.487 0.000 1.176 68 A CA 0.948 52.220 52.037 -1.275 0.000 0.631 68 A CB -0.752 17.705 19.000 -0.905 0.000 0.814 68 A HN 0.299 nan 8.150 nan 0.000 0.446 69 L N -0.884 120.141 121.223 -0.330 0.000 2.056 69 L HA -0.138 4.202 4.340 0.000 0.000 0.207 69 L C 2.706 179.472 176.870 -0.173 0.000 1.078 69 L CA 1.335 56.027 54.840 -0.247 0.000 0.749 69 L CB -0.218 41.621 42.059 -0.368 0.000 0.901 69 L HN 0.324 nan 8.230 nan 0.000 0.433 70 R N -1.064 119.347 120.500 -0.147 0.000 2.148 70 R HA -0.054 4.286 4.340 0.000 0.000 0.223 70 R C 2.182 178.454 176.300 -0.046 0.000 1.088 70 R CA 1.353 57.409 56.100 -0.074 0.000 0.985 70 R CB -0.149 30.127 30.300 -0.040 0.000 0.880 70 R HN 0.427 nan 8.270 nan 0.000 0.451 71 S N 0.662 116.323 115.700 -0.065 0.000 2.339 71 S HA 0.034 4.504 4.470 0.000 0.000 0.213 71 S C 1.723 176.307 174.600 -0.027 0.000 1.033 71 S CA 0.665 58.864 58.200 -0.003 0.000 0.950 71 S CB 0.064 63.342 63.200 0.130 0.000 0.893 71 S HN 0.100 nan 8.310 nan 0.000 0.492 72 M N 1.491 121.031 119.600 -0.100 0.000 2.659 72 M HA 0.237 4.717 4.480 0.000 0.000 0.243 72 M C 0.583 176.908 176.300 0.042 0.000 1.111 72 M CA 0.188 55.430 55.300 -0.097 0.000 1.070 72 M CB -1.574 30.877 32.600 -0.248 0.000 1.525 72 M HN 0.239 nan 8.290 nan 0.000 0.517 73 Q N 1.423 121.231 119.800 0.014 0.000 2.262 73 Q HA 0.290 4.630 4.340 0.000 0.000 0.298 73 Q C 1.135 177.177 176.000 0.071 0.000 1.083 73 Q CA 1.577 57.396 55.803 0.025 0.000 0.962 73 Q CB -0.133 28.600 28.738 -0.009 0.000 1.104 73 Q HN 0.679 nan 8.270 nan 0.000 0.376 74 G N 3.736 112.583 108.800 0.078 0.000 2.162 74 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 74 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 74 G C -0.102 174.866 174.900 0.114 0.000 0.976 74 G CA 0.067 45.213 45.100 0.077 0.000 0.655 74 G HN 0.686 nan 8.290 nan 0.000 0.533 75 F N 2.673 122.627 119.950 0.008 0.000 2.541 75 F HA 0.501 5.028 4.527 -0.000 0.000 0.378 75 F C -1.641 174.200 175.800 0.069 0.000 1.068 75 F CA -1.901 56.111 58.000 0.019 0.000 1.199 75 F CB 0.872 39.861 39.000 -0.017 0.000 1.091 75 F HN -0.035 nan 8.300 nan 0.000 0.555 76 P HA 0.065 nan 4.420 nan 0.000 0.271 76 P C -1.346 175.698 177.300 -0.427 0.000 1.233 76 P CA 0.416 63.284 63.100 -0.386 0.000 0.764 76 P CB 0.214 31.696 31.700 -0.364 0.000 0.825 77 F N 5.047 124.859 119.950 -0.230 0.000 2.730 77 F HA 0.300 4.827 4.527 0.000 0.000 0.335 77 F C -0.724 175.097 175.800 0.035 0.000 1.212 77 F CA -0.667 57.276 58.000 -0.095 0.000 1.016 77 F CB 0.729 39.812 39.000 0.139 0.000 1.290 77 F HN 0.256 nan 8.300 nan 0.000 0.495 78 Y N 4.710 124.769 120.300 -0.402 0.000 3.168 78 Y HA -0.287 4.263 4.550 0.000 0.000 0.207 78 Y C 0.771 176.594 175.900 -0.128 0.000 1.280 78 Y CA 1.324 59.255 58.100 -0.281 0.000 1.235 78 Y CB -2.046 36.233 38.460 -0.303 0.000 1.370 78 Y HN 0.795 nan 8.280 nan 0.000 0.537 79 D N -2.490 117.896 120.400 -0.022 0.000 3.079 79 D HA -0.221 4.419 4.640 0.000 0.000 0.214 79 D C 0.025 176.328 176.300 0.006 0.000 1.145 79 D CA 1.540 55.529 54.000 -0.018 0.000 0.958 79 D CB -0.472 40.327 40.800 -0.002 0.000 1.117 79 D HN 0.558 nan 8.370 nan 0.000 0.416 80 K N 0.425 120.851 120.400 0.042 0.000 2.426 80 K HA 0.360 4.680 4.320 0.000 0.000 0.254 80 K C -2.748 173.898 176.600 0.075 0.000 0.936 80 K CA -1.903 54.421 56.287 0.062 0.000 0.801 80 K CB 2.485 35.040 32.500 0.092 0.000 1.139 80 K HN -0.139 nan 8.250 nan 0.000 0.424 81 P HA 0.050 nan 4.420 nan 0.000 0.271 81 P C -0.392 176.953 177.300 0.075 0.000 1.226 81 P CA 0.039 63.163 63.100 0.040 0.000 0.765 81 P CB 0.593 32.303 31.700 0.017 0.000 0.835 82 M N 3.020 122.687 119.600 0.111 0.000 2.232 82 M HA 0.188 4.668 4.480 0.000 0.000 0.321 82 M C 0.990 177.315 176.300 0.042 0.000 1.101 82 M CA 0.655 56.010 55.300 0.091 0.000 1.181 82 M CB 0.486 33.160 32.600 0.123 0.000 1.432 82 M HN 0.261 nan 8.290 nan 0.000 0.457 83 R N 2.416 122.914 120.500 -0.003 0.000 2.518 83 R HA 0.571 4.911 4.340 0.000 0.000 0.296 83 R C -1.970 174.295 176.300 -0.059 0.000 1.080 83 R CA -0.314 55.776 56.100 -0.017 0.000 0.922 83 R CB 0.936 31.233 30.300 -0.004 0.000 1.184 83 R HN 0.704 nan 8.270 nan 0.000 0.445 84 I N 3.169 123.704 120.570 -0.057 0.000 2.493 84 I HA 0.416 4.586 4.170 0.000 0.000 0.298 84 I C -0.055 176.006 176.117 -0.092 0.000 0.998 84 I CA -0.825 60.416 61.300 -0.099 0.000 1.137 84 I CB 2.206 40.134 38.000 -0.120 0.000 1.310 84 I HN 0.512 nan 8.210 nan 0.000 0.445 85 Q N 2.940 122.705 119.800 -0.059 0.000 2.668 85 Q HA 0.517 4.857 4.340 0.000 0.000 0.298 85 Q C -1.643 174.269 176.000 -0.148 0.000 1.071 85 Q CA -0.959 54.794 55.803 -0.083 0.000 0.789 85 Q CB 2.273 31.062 28.738 0.084 0.000 1.497 85 Q HN 0.370 nan 8.270 nan 0.000 0.460 86 Y N 0.250 120.587 120.300 0.063 0.000 2.316 86 Y HA 0.453 5.003 4.550 0.000 0.000 0.324 86 Y C 0.392 176.352 175.900 0.100 0.000 1.267 86 Y CA -0.690 57.453 58.100 0.071 0.000 1.311 86 Y CB 0.681 39.166 38.460 0.043 0.000 1.267 86 Y HN 0.612 nan 8.280 nan 0.000 0.516 87 A N 1.494 124.503 122.820 0.316 0.000 2.477 87 A HA 0.420 4.740 4.320 0.000 0.000 0.246 87 A C 1.417 179.101 177.584 0.167 0.000 1.078 87 A CA 0.058 52.255 52.037 0.268 0.000 0.770 87 A CB -0.075 19.102 19.000 0.295 0.000 1.011 87 A HN 0.982 nan 8.150 nan 0.000 0.494 88 K N 1.504 121.963 120.400 0.097 0.000 2.097 88 K HA 0.083 4.403 4.320 0.000 0.000 0.206 88 K C 0.966 177.590 176.600 0.040 0.000 1.049 88 K CA 2.088 58.402 56.287 0.045 0.000 0.933 88 K CB -0.922 31.577 32.500 -0.002 0.000 0.717 88 K HN 1.367 nan 8.250 nan 0.000 0.442 89 T N -1.708 112.872 114.554 0.043 0.000 2.906 89 T HA 0.496 4.846 4.350 0.000 0.000 0.295 89 T C -1.277 173.444 174.700 0.035 0.000 1.075 89 T CA -0.917 61.199 62.100 0.025 0.000 1.005 89 T CB 1.629 70.495 68.868 -0.002 0.000 1.136 89 T HN 0.158 nan 8.240 nan 0.000 0.498 90 D N 1.554 121.968 120.400 0.024 0.000 2.400 90 D HA 0.322 4.963 4.640 0.000 0.000 0.238 90 D C 0.301 176.593 176.300 -0.015 0.000 1.157 90 D CA 0.165 54.178 54.000 0.021 0.000 0.889 90 D CB 0.665 41.465 40.800 -0.000 0.000 1.199 90 D HN 0.500 nan 8.370 nan 0.000 0.436 91 S N 0.838 116.527 115.700 -0.018 0.000 2.592 91 S HA 0.024 4.494 4.470 0.000 0.000 0.271 91 S C 0.858 175.421 174.600 -0.062 0.000 1.326 91 S CA -0.745 57.423 58.200 -0.054 0.000 1.024 91 S CB 0.902 64.079 63.200 -0.039 0.000 0.921 91 S HN 0.315 nan 8.310 nan 0.000 0.527 92 D N 1.518 121.877 120.400 -0.069 0.000 2.123 92 D HA -0.125 4.515 4.640 0.000 0.000 0.196 92 D C 1.637 177.905 176.300 -0.053 0.000 0.992 92 D CA 0.961 54.926 54.000 -0.058 0.000 0.833 92 D CB -0.201 40.564 40.800 -0.058 0.000 0.954 92 D HN 0.529 nan 8.370 nan 0.000 0.455 93 I N 0.219 120.758 120.570 -0.051 0.000 2.454 93 I HA -0.208 3.962 4.170 0.000 0.000 0.254 93 I C 1.617 177.698 176.117 -0.060 0.000 1.156 93 I CA 0.749 62.022 61.300 -0.045 0.000 1.433 93 I CB 0.226 38.206 38.000 -0.033 0.000 1.082 93 I HN -0.085 nan 8.210 nan 0.000 0.432 94 I N 0.687 121.208 120.570 -0.082 0.000 2.385 94 I HA -0.073 4.097 4.170 0.000 0.000 0.244 94 I C 2.745 178.788 176.117 -0.123 0.000 1.089 94 I CA 1.409 62.622 61.300 -0.144 0.000 1.410 94 I CB -1.688 36.186 38.000 -0.210 0.000 1.117 94 I HN 0.206 nan 8.210 nan 0.000 0.429 95 A N 1.199 123.966 122.820 -0.087 0.000 1.898 95 A HA -0.089 4.231 4.320 0.000 0.000 0.216 95 A C 1.841 179.394 177.584 -0.051 0.000 1.181 95 A CA 1.813 53.812 52.037 -0.064 0.000 0.620 95 A CB -0.848 18.123 19.000 -0.048 0.000 0.819 95 A HN 0.397 nan 8.150 nan 0.000 0.442 96 K N 0.000 120.372 120.400 -0.047 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 96 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543