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 1lyb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPIPEVLKNY MDAQYYGEIG IGTPPQcFTV VFDTGSSNLW VPSIHcKLLD DATA SEQUENCE IAcWIHHKYN SDKSSTYVKN GTSFDIHYGS GSLSGYLSQD TVSVPcQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.013 0.000 0.502 2 P HA 0.607 nan 4.420 nan 0.000 0.286 2 P C -1.410 175.873 177.300 -0.027 0.000 1.261 2 P CA -0.791 62.294 63.100 -0.024 0.000 0.821 2 P CB 1.626 33.310 31.700 -0.027 0.000 1.013 3 I N 2.344 122.893 120.570 -0.035 0.000 2.359 3 I HA 0.190 nan 4.170 nan 0.000 0.284 3 I C -1.768 174.315 176.117 -0.056 0.000 1.018 3 I CA -2.827 58.451 61.300 -0.036 0.000 1.173 3 I CB 0.322 38.303 38.000 -0.031 0.000 1.326 3 I HN -0.156 8.029 8.210 -0.041 0.000 0.462 4 P HA 0.131 nan 4.420 nan 0.000 0.275 4 P C -1.328 175.927 177.300 -0.076 0.000 1.227 4 P CA -0.265 62.795 63.100 -0.066 0.000 0.781 4 P CB 0.661 32.333 31.700 -0.047 0.000 0.906 5 E N 0.897 121.028 120.200 -0.115 0.000 2.244 5 E HA 0.055 nan 4.350 nan 0.000 0.260 5 E C -0.977 175.561 176.600 -0.103 0.000 0.884 5 E CA -0.567 55.762 56.400 -0.118 0.000 0.777 5 E CB 1.388 30.947 29.700 -0.236 0.000 1.197 5 E HN 0.019 8.299 8.360 -0.133 0.000 0.416 6 V N 6.534 126.421 119.914 -0.045 0.000 2.508 6 V HA 0.061 nan 4.120 nan 0.000 0.281 6 V C -0.634 175.450 176.094 -0.016 0.000 1.041 6 V CA 0.128 62.410 62.300 -0.030 0.000 1.016 6 V CB 0.328 32.141 31.823 -0.017 0.000 0.984 6 V HN 0.367 8.542 8.190 -0.026 0.000 0.478 7 L N 5.321 126.531 121.223 -0.020 0.000 2.375 7 L HA 0.498 nan 4.340 nan 0.000 0.268 7 L C -0.481 176.310 176.870 -0.132 0.000 1.058 7 L CA -0.931 53.895 54.840 -0.022 0.000 0.803 7 L CB 1.556 43.653 42.059 0.064 0.000 1.212 7 L HN 0.024 8.242 8.230 -0.020 0.000 0.451 8 K N 0.021 120.189 120.400 -0.387 0.000 2.156 8 K HA 0.259 nan 4.320 nan 0.000 0.254 8 K C -1.755 174.538 176.600 -0.511 0.000 0.950 8 K CA -1.498 54.512 56.287 -0.462 0.000 0.849 8 K CB 2.378 34.475 32.500 -0.671 0.000 1.100 8 K HN 0.557 8.363 8.250 -0.571 0.102 0.434 9 N N 1.247 119.749 118.700 -0.331 0.000 2.408 9 N HA 0.290 nan 4.740 nan 0.000 0.280 9 N C -1.414 173.960 175.510 -0.227 0.000 1.002 9 N CA -0.463 52.306 53.050 -0.469 0.000 0.907 9 N CB 1.025 39.306 38.487 -0.344 0.000 1.161 9 N HN 0.117 8.363 8.380 -0.223 0.000 0.488 10 Y N 8.127 128.255 120.300 -0.285 0.000 2.376 10 Y HA 0.188 nan 4.550 nan 0.000 0.326 10 Y C -0.995 174.834 175.900 -0.117 0.000 0.970 10 Y CA -1.195 56.861 58.100 -0.074 0.000 1.248 10 Y CB 2.114 40.659 38.460 0.143 0.000 1.117 10 Y HN 0.786 8.893 8.280 -0.287 0.000 0.476 11 M N 5.861 125.085 119.600 -0.626 0.000 2.762 11 M HA -0.496 nan 4.480 nan 0.000 0.190 11 M C -0.789 175.379 176.300 -0.220 0.000 0.586 11 M CA 1.381 56.405 55.300 -0.461 0.000 0.620 11 M CB -2.077 30.175 32.600 -0.580 0.000 2.269 11 M HN 0.907 8.885 8.290 -0.521 0.000 0.563 12 D N -5.704 114.576 120.400 -0.199 0.000 2.955 12 D HA -0.347 nan 4.640 nan 0.000 0.226 12 D C -0.439 175.928 176.300 0.112 0.000 1.178 12 D CA 1.585 55.583 54.000 -0.002 0.000 0.808 12 D CB -1.665 39.179 40.800 0.074 0.000 1.099 12 D HN 0.074 8.555 8.370 -0.301 -0.292 0.421 13 A N -2.500 120.336 122.820 0.026 0.000 1.993 13 A HA 0.037 nan 4.320 nan 0.000 0.202 13 A C -0.474 177.227 177.584 0.195 0.000 1.461 13 A CA 1.165 53.276 52.037 0.122 0.000 0.824 13 A CB 1.839 20.900 19.000 0.101 0.000 1.024 13 A HN -0.050 7.887 8.150 -0.102 0.153 0.507 14 Q N -1.602 118.299 119.800 0.169 0.000 2.333 14 Q HA 0.317 nan 4.340 nan 0.000 0.268 14 Q C -1.807 174.285 176.000 0.153 0.000 1.007 14 Q CA -1.116 54.840 55.803 0.254 0.000 0.810 14 Q CB 2.574 31.493 28.738 0.302 0.000 1.264 14 Q HN -0.097 8.239 8.270 0.110 0.000 0.452 15 Y N 3.471 123.913 120.300 0.236 0.000 2.328 15 Y HA 0.467 nan 4.550 nan 0.000 0.336 15 Y C -1.070 174.949 175.900 0.198 0.000 0.960 15 Y CA -1.384 56.789 58.100 0.123 0.000 1.134 15 Y CB 1.922 40.423 38.460 0.069 0.000 1.166 15 Y HN 0.372 8.951 8.280 0.499 0.000 0.464 16 Y N -1.611 118.803 120.300 0.191 0.000 2.544 16 Y HA 0.631 nan 4.550 nan 0.000 0.342 16 Y C -2.063 173.964 175.900 0.211 0.000 1.062 16 Y CA -2.479 55.707 58.100 0.143 0.000 1.023 16 Y CB 2.340 40.808 38.460 0.014 0.000 1.308 16 Y HN 0.325 8.316 8.280 -0.482 0.000 0.457 17 G N -1.552 107.498 108.800 0.417 0.000 2.788 17 G HA2 0.457 nan 3.960 nan 0.000 0.293 17 G HA3 0.457 nan 3.960 nan 0.000 0.293 17 G C -2.899 172.185 174.900 0.306 0.000 1.305 17 G CA -2.368 42.970 45.100 0.397 0.000 1.005 17 G HN 0.509 9.017 8.290 0.364 0.000 0.496 18 E N -0.899 119.451 120.200 0.249 0.000 2.191 18 E HA 0.816 nan 4.350 nan 0.000 0.278 18 E C -0.612 176.104 176.600 0.193 0.000 0.972 18 E CA -1.372 55.142 56.400 0.190 0.000 0.804 18 E CB 2.218 32.003 29.700 0.142 0.000 1.110 18 E HN 0.207 8.704 8.360 0.230 0.000 0.394 19 I N -0.733 119.940 120.570 0.171 0.000 3.145 19 I HA 0.869 nan 4.170 nan 0.000 0.313 19 I C -1.773 174.450 176.117 0.176 0.000 1.122 19 I CA -2.592 58.804 61.300 0.160 0.000 0.987 19 I CB 4.435 42.508 38.000 0.121 0.000 1.236 19 I HN 0.831 9.147 8.210 0.176 0.000 0.453 20 G N -1.065 107.828 108.800 0.154 0.000 2.566 20 G HA2 0.798 nan 3.960 nan 0.000 0.311 20 G HA3 0.798 nan 3.960 nan 0.000 0.311 20 G C -2.373 172.632 174.900 0.175 0.000 1.322 20 G CA -1.522 43.679 45.100 0.169 0.000 0.969 20 G HN 0.496 8.860 8.290 0.124 0.000 0.490 21 I N 2.465 123.188 120.570 0.255 0.000 2.418 21 I HA 0.646 nan 4.170 nan 0.000 0.287 21 I C -0.787 175.466 176.117 0.226 0.000 1.008 21 I CA -1.492 59.888 61.300 0.135 0.000 1.104 21 I CB 1.831 39.782 38.000 -0.081 0.000 1.264 21 I HN 0.880 9.268 8.210 0.388 0.055 0.438 22 G N 7.645 116.554 108.800 0.181 0.000 2.406 22 G HA2 -0.201 nan 3.960 nan 0.000 0.680 22 G HA3 -0.201 nan 3.960 nan 0.000 0.680 22 G C -2.392 172.604 174.900 0.159 0.000 1.338 22 G CA -0.290 44.956 45.100 0.243 0.000 0.941 22 G HN 0.327 8.690 8.290 0.121 0.000 0.633 23 T N 1.954 116.594 114.554 0.143 0.000 2.847 23 T HA 0.530 nan 4.350 nan 0.000 0.291 23 T C -2.235 172.518 174.700 0.088 0.000 0.998 23 T CA -2.194 59.965 62.100 0.098 0.000 0.967 23 T CB 1.515 70.433 68.868 0.083 0.000 0.954 23 T HN -0.132 8.208 8.240 0.167 0.000 0.441 24 P HA 0.397 nan 4.420 nan 0.000 0.269 24 P C -2.694 174.654 177.300 0.079 0.000 1.209 24 P CA -2.144 60.991 63.100 0.059 0.000 0.776 24 P CB -0.779 30.944 31.700 0.037 0.000 0.876 25 P HA 0.094 nan 4.420 nan 0.000 0.271 25 P C -1.862 175.485 177.300 0.080 0.000 1.216 25 P CA -0.414 62.744 63.100 0.097 0.000 0.776 25 P CB 0.858 32.604 31.700 0.076 0.000 0.881 26 Q N 3.156 123.041 119.800 0.142 0.000 2.307 26 Q HA 0.278 nan 4.340 nan 0.000 0.262 26 Q C -0.621 175.312 176.000 -0.112 0.000 0.961 26 Q CA -1.080 54.740 55.803 0.028 0.000 0.882 26 Q CB 2.890 31.757 28.738 0.215 0.000 1.264 26 Q HN 0.344 8.685 8.270 0.241 0.074 0.446 27 c N 4.157 122.561 118.600 -0.326 0.000 2.394 27 c HA 0.568 nan 4.570 nan 0.000 0.362 27 c C -0.699 173.085 174.090 -0.510 0.000 1.268 27 c CA -0.511 55.656 56.329 -0.270 0.000 1.828 27 c CB -1.196 41.223 42.510 -0.152 0.000 2.442 27 c HN 0.846 8.885 8.230 -0.319 0.000 0.549 28 F N 5.208 125.225 119.950 0.112 0.000 2.495 28 F HA 0.255 nan 4.527 nan 0.000 0.327 28 F C -1.139 174.705 175.800 0.074 0.000 1.103 28 F CA -1.114 56.974 58.000 0.148 0.000 0.949 28 F CB 3.650 42.672 39.000 0.037 0.000 1.142 28 F HN 0.960 9.397 8.300 0.230 0.000 0.457 29 T N 1.337 116.013 114.554 0.204 0.000 2.799 29 T HA 0.639 nan 4.350 nan 0.000 0.286 29 T C -0.070 174.623 174.700 -0.011 0.000 0.973 29 T CA -1.275 60.908 62.100 0.138 0.000 1.035 29 T CB 0.079 69.054 68.868 0.179 0.000 0.932 29 T HN 0.171 8.523 8.240 0.186 0.000 0.469 30 V N -2.636 117.211 119.914 -0.111 0.000 3.114 30 V HA 0.615 nan 4.120 nan 0.000 0.308 30 V C -1.866 174.003 176.094 -0.374 0.000 1.168 30 V CA -2.160 59.931 62.300 -0.348 0.000 1.015 30 V CB 3.466 34.966 31.823 -0.539 0.000 1.050 30 V HN 0.638 8.800 8.190 -0.047 0.000 0.433 31 V N -4.028 115.689 119.914 -0.329 0.000 2.509 31 V HA 0.544 nan 4.120 nan 0.000 0.284 31 V C -0.232 175.672 176.094 -0.317 0.000 1.047 31 V CA -1.526 60.677 62.300 -0.162 0.000 0.952 31 V CB 0.741 32.532 31.823 -0.053 0.000 0.988 31 V HN 0.059 8.028 8.190 -0.369 0.000 0.469 32 F N 4.236 124.178 119.950 -0.013 0.000 2.377 32 F HA 0.088 nan 4.527 nan 0.000 0.360 32 F C -0.450 175.332 175.800 -0.031 0.000 1.147 32 F CA -0.728 57.253 58.000 -0.031 0.000 1.170 32 F CB -0.087 38.902 39.000 -0.018 0.000 1.339 32 F HN 0.261 8.770 8.300 0.349 0.000 0.552 33 D N 5.608 126.033 120.400 0.043 0.000 2.411 33 D HA 0.121 nan 4.640 nan 0.000 0.225 33 D C 1.204 177.530 176.300 0.043 0.000 1.156 33 D CA -1.124 52.888 54.000 0.020 0.000 0.874 33 D CB 0.920 41.690 40.800 -0.049 0.000 1.034 33 D HN -0.048 8.307 8.370 -0.025 0.000 0.502 34 T N 1.723 116.305 114.554 0.046 0.000 3.155 34 T HA -0.011 nan 4.350 nan 0.000 0.264 34 T C 1.000 175.724 174.700 0.041 0.000 1.160 34 T CA 0.812 62.936 62.100 0.039 0.000 1.075 34 T CB -0.701 68.183 68.868 0.026 0.000 0.921 34 T HN 0.387 8.655 8.240 0.047 0.000 0.533 35 G N 1.221 110.050 108.800 0.048 0.000 3.233 35 G HA2 0.132 nan 3.960 nan 0.000 0.234 35 G HA3 0.132 nan 3.960 nan 0.000 0.234 35 G C -1.328 173.634 174.900 0.103 0.000 1.137 35 G CA -0.261 44.878 45.100 0.065 0.000 0.763 35 G HN -0.125 8.335 8.290 0.040 -0.146 0.549 36 S N -0.685 115.080 115.700 0.107 0.000 2.705 36 S HA 0.341 nan 4.470 nan 0.000 0.280 36 S C -1.264 173.400 174.600 0.108 0.000 1.174 36 S CA -0.819 57.475 58.200 0.156 0.000 0.823 36 S CB 2.127 65.510 63.200 0.305 0.000 1.162 36 S HN -0.373 7.984 8.310 0.078 0.000 0.487 37 S N -0.463 115.301 115.700 0.106 0.000 2.855 37 S HA 0.233 nan 4.470 nan 0.000 0.249 37 S C -1.267 173.364 174.600 0.052 0.000 1.033 37 S CA 0.114 58.352 58.200 0.064 0.000 1.038 37 S CB 0.371 63.600 63.200 0.048 0.000 0.960 37 S HN 0.183 8.571 8.310 0.129 0.000 0.548 38 N N 0.655 119.403 118.700 0.081 0.000 2.265 38 N HA 0.148 nan 4.740 nan 0.000 0.300 38 N C -1.566 173.946 175.510 0.003 0.000 1.148 38 N CA -0.187 52.892 53.050 0.048 0.000 0.772 38 N CB 1.867 40.411 38.487 0.094 0.000 1.434 38 N HN -0.341 8.120 8.380 0.136 0.000 0.481 39 L N 3.246 124.419 121.223 -0.083 0.000 2.307 39 L HA 0.368 nan 4.340 nan 0.000 0.284 39 L C -1.024 175.745 176.870 -0.168 0.000 1.023 39 L CA -0.466 54.251 54.840 -0.206 0.000 0.810 39 L CB 1.613 43.554 42.059 -0.196 0.000 1.231 39 L HN 0.047 8.224 8.230 -0.088 0.000 0.423 40 W N 1.564 122.723 121.300 -0.234 0.000 3.213 40 W HA 0.378 nan 4.660 nan 0.000 0.318 40 W C -2.421 173.947 176.519 -0.252 0.000 1.248 40 W CA -1.416 55.770 57.345 -0.265 0.000 1.187 40 W CB 0.942 30.290 29.460 -0.188 0.000 1.403 40 W HN -0.355 7.383 8.180 -0.735 0.000 0.556 41 V N -4.521 115.397 119.914 0.006 0.000 3.159 41 V HA 0.382 nan 4.120 nan 0.000 0.308 41 V C -2.829 173.356 176.094 0.152 0.000 1.190 41 V CA -3.393 58.833 62.300 -0.123 0.000 1.037 41 V CB 0.700 32.044 31.823 -0.798 0.000 1.060 41 V HN 0.130 8.347 8.190 0.044 0.000 0.437 42 P HA 0.222 nan 4.420 nan 0.000 0.269 42 P C -1.160 176.255 177.300 0.191 0.000 1.209 42 P CA 0.017 63.247 63.100 0.217 0.000 0.776 42 P CB 1.018 32.862 31.700 0.241 0.000 0.876 43 S N -0.062 115.729 115.700 0.152 0.000 2.617 43 S HA 0.429 nan 4.470 nan 0.000 0.283 43 S C 1.595 176.222 174.600 0.045 0.000 1.189 43 S CA -2.613 55.673 58.200 0.144 0.000 1.036 43 S CB 1.493 64.794 63.200 0.169 0.000 1.014 43 S HN 0.013 8.402 8.310 0.132 0.000 0.522 44 I N 0.111 120.590 120.570 -0.150 0.000 2.916 44 I HA -0.195 nan 4.170 nan 0.000 0.267 44 I C 0.455 176.380 176.117 -0.319 0.000 1.263 44 I CA 1.694 62.849 61.300 -0.242 0.000 1.471 44 I CB -0.134 37.657 38.000 -0.349 0.000 1.089 44 I HN 0.274 8.382 8.210 -0.169 0.000 0.468 45 H N -0.847 118.302 119.070 0.131 0.000 2.567 45 H HA 0.135 nan 4.556 nan 0.000 0.294 45 H C 0.064 175.485 175.328 0.155 0.000 1.050 45 H CA -0.460 55.676 56.048 0.146 0.000 1.168 45 H CB -1.014 28.877 29.762 0.215 0.000 1.422 45 H HN -0.429 7.662 8.280 -0.181 0.081 0.562 46 c N -2.077 116.621 118.600 0.163 0.000 2.652 46 c HA -0.005 nan 4.570 nan 0.000 0.412 46 c C -0.467 173.712 174.090 0.148 0.000 1.294 46 c CA -1.818 54.602 56.329 0.152 0.000 2.127 46 c CB 0.698 43.289 42.510 0.134 0.000 2.691 46 c HN -0.645 7.554 8.230 0.102 0.092 0.615 47 K N 1.194 121.670 120.400 0.127 0.000 2.219 47 K HA 0.043 nan 4.320 nan 0.000 0.258 47 K C 1.729 178.433 176.600 0.173 0.000 1.008 47 K CA -0.498 55.863 56.287 0.123 0.000 0.928 47 K CB 0.300 32.851 32.500 0.085 0.000 0.983 47 K HN -0.050 8.262 8.250 0.103 0.000 0.484 48 L N 2.994 124.334 121.223 0.196 0.000 2.353 48 L HA -0.204 nan 4.340 nan 0.000 0.220 48 L C 1.601 178.709 176.870 0.397 0.000 1.133 48 L CA 2.647 57.692 54.840 0.342 0.000 0.798 48 L CB -0.086 42.100 42.059 0.211 0.000 0.922 48 L HN 0.493 8.811 8.230 0.146 0.000 0.445 49 L N -1.957 119.377 121.223 0.185 0.000 2.191 49 L HA -0.214 nan 4.340 nan 0.000 0.212 49 L C 0.734 177.581 176.870 -0.038 0.000 1.103 49 L CA 1.436 56.321 54.840 0.075 0.000 0.769 49 L CB -0.964 41.114 42.059 0.031 0.000 0.908 49 L HN -0.352 7.926 8.230 0.147 0.040 0.438 50 D N -0.324 120.064 120.400 -0.020 0.000 2.517 50 D HA 0.052 nan 4.640 nan 0.000 0.220 50 D C 1.155 177.265 176.300 -0.315 0.000 1.158 50 D CA -0.941 52.995 54.000 -0.107 0.000 0.992 50 D CB -1.001 39.788 40.800 -0.017 0.000 1.058 50 D HN -0.351 7.908 8.370 0.080 0.159 0.516 51 I N 3.522 123.736 120.570 -0.593 0.000 2.423 51 I HA -0.531 nan 4.170 nan 0.000 0.254 51 I C 1.281 177.035 176.117 -0.605 0.000 1.151 51 I CA 2.896 63.485 61.300 -1.185 0.000 1.421 51 I CB -0.464 36.977 38.000 -0.932 0.000 1.079 51 I HN -0.002 7.911 8.210 -0.430 0.040 0.431 52 A N -0.060 122.614 122.820 -0.244 0.000 1.908 52 A HA -0.257 nan 4.320 nan 0.000 0.218 52 A C 1.751 179.452 177.584 0.195 0.000 1.181 52 A CA 2.870 54.930 52.037 0.039 0.000 0.627 52 A CB -1.027 17.998 19.000 0.040 0.000 0.818 52 A HN 0.191 8.181 8.150 -0.239 0.016 0.445 53 c N -6.190 112.480 118.600 0.116 0.000 2.562 53 c HA 0.131 nan 4.570 nan 0.000 0.266 53 c C 1.414 175.668 174.090 0.273 0.000 1.382 53 c CA -0.613 55.846 56.329 0.217 0.000 1.742 53 c CB -2.016 40.614 42.510 0.199 0.000 1.812 53 c HN -0.154 8.060 8.230 0.017 0.026 0.559 54 W N 1.144 122.474 121.300 0.049 0.000 2.392 54 W HA -0.230 nan 4.660 nan 0.000 0.279 54 W C 1.108 177.608 176.519 -0.031 0.000 1.225 54 W CA 1.361 58.712 57.345 0.010 0.000 1.233 54 W CB -0.621 28.837 29.460 -0.002 0.000 1.122 54 W HN -0.472 7.618 8.180 0.087 0.142 0.561 55 I N -9.548 111.073 120.570 0.084 0.000 4.050 55 I HA 0.164 nan 4.170 nan 0.000 0.327 55 I C -0.495 175.398 176.117 -0.372 0.000 1.473 55 I CA -0.492 60.723 61.300 -0.143 0.000 1.124 55 I CB -0.383 37.471 38.000 -0.244 0.000 1.129 55 I HN -0.784 7.438 8.210 0.071 0.031 0.428 56 H N -0.084 118.996 119.070 0.017 0.000 2.858 56 H HA 0.239 nan 4.556 nan 0.000 0.318 56 H C -1.606 173.733 175.328 0.017 0.000 1.419 56 H CA -1.622 54.384 56.048 -0.069 0.000 1.373 56 H CB 3.009 32.757 29.762 -0.024 0.000 1.915 56 H HN -0.903 7.447 8.280 0.117 0.000 0.704 57 H N -1.022 118.206 119.070 0.262 0.000 2.505 57 H HA 0.150 nan 4.556 nan 0.000 0.351 57 H C -0.530 175.042 175.328 0.407 0.000 1.151 57 H CA -0.459 55.708 56.048 0.199 0.000 1.339 57 H CB 1.100 30.838 29.762 -0.040 0.000 1.483 57 H HN 0.215 8.591 8.280 0.160 0.000 0.558 58 K N 0.683 121.376 120.400 0.488 0.000 2.345 58 K HA 0.185 nan 4.320 nan 0.000 0.255 58 K C -1.440 175.446 176.600 0.476 0.000 0.934 58 K CA -1.370 55.157 56.287 0.400 0.000 0.801 58 K CB 2.301 34.923 32.500 0.204 0.000 1.137 58 K HN 0.095 8.564 8.250 0.365 0.000 0.424 59 Y N 6.169 126.677 120.300 0.345 0.000 2.359 59 Y HA -0.132 nan 4.550 nan 0.000 0.334 59 Y C -1.762 174.208 175.900 0.115 0.000 1.058 59 Y CA -0.614 57.671 58.100 0.309 0.000 1.244 59 Y CB 1.331 39.842 38.460 0.084 0.000 1.187 59 Y HN 0.844 9.393 8.280 0.447 0.000 0.510 60 N N 8.784 127.186 118.700 -0.496 0.000 2.707 60 N HA 0.270 nan 4.740 nan 0.000 0.235 60 N C 0.671 175.790 175.510 -0.651 0.000 1.028 60 N CA -2.682 50.083 53.050 -0.475 0.000 0.906 60 N CB -0.119 38.237 38.487 -0.218 0.000 1.131 60 N HN 0.368 8.956 8.380 -0.272 -0.371 0.509 61 S N 6.765 121.966 115.700 -0.832 0.000 2.381 61 S HA -0.441 nan 4.470 nan 0.000 0.230 61 S C 1.430 175.785 174.600 -0.407 0.000 1.052 61 S CA 3.923 61.654 58.200 -0.782 0.000 1.068 61 S CB -0.502 62.098 63.200 -0.999 0.000 0.918 61 S HN 0.458 8.299 8.310 -0.782 0.000 0.448 62 D N 1.737 121.990 120.400 -0.245 0.000 2.265 62 D HA -0.156 nan 4.640 nan 0.000 0.208 62 D C 1.366 177.629 176.300 -0.061 0.000 0.977 62 D CA 2.285 56.222 54.000 -0.105 0.000 0.871 62 D CB -0.164 40.600 40.800 -0.060 0.000 0.925 62 D HN -0.605 7.750 8.370 -0.228 -0.122 0.485 63 K N -1.930 118.420 120.400 -0.083 0.000 2.596 63 K HA 0.089 nan 4.320 nan 0.000 0.211 63 K C -1.151 175.462 176.600 0.022 0.000 1.046 63 K CA -0.305 55.965 56.287 -0.028 0.000 1.202 63 K CB 0.120 32.596 32.500 -0.040 0.000 0.925 63 K HN -0.311 7.692 8.250 -0.152 0.155 0.486 64 S N -1.175 114.557 115.700 0.054 0.000 2.605 64 S HA 0.189 nan 4.470 nan 0.000 0.308 64 S C 0.656 175.344 174.600 0.146 0.000 1.113 64 S CA -1.998 56.282 58.200 0.135 0.000 1.049 64 S CB 1.106 64.453 63.200 0.244 0.000 1.001 64 S HN -0.473 7.783 8.310 0.027 0.071 0.480 65 S N 9.340 125.109 115.700 0.115 0.000 2.442 65 S HA -0.206 nan 4.470 nan 0.000 0.236 65 S C 0.811 175.483 174.600 0.121 0.000 1.007 65 S CA 2.461 60.723 58.200 0.103 0.000 0.965 65 S CB 0.196 63.440 63.200 0.073 0.000 0.773 65 S HN 0.746 9.113 8.310 0.096 0.000 0.504 66 T N -4.430 110.212 114.554 0.145 0.000 3.069 66 T HA 0.123 nan 4.350 nan 0.000 0.252 66 T C -0.464 174.325 174.700 0.148 0.000 1.053 66 T CA -1.091 61.084 62.100 0.126 0.000 0.964 66 T CB 0.050 68.980 68.868 0.103 0.000 1.005 66 T HN -0.700 7.592 8.240 0.168 0.049 0.532 67 Y N 3.447 123.813 120.300 0.110 0.000 2.632 67 Y HA -0.282 nan 4.550 nan 0.000 0.329 67 Y C -1.077 174.883 175.900 0.099 0.000 1.174 67 Y CA 1.208 59.391 58.100 0.139 0.000 1.469 67 Y CB 0.444 39.011 38.460 0.178 0.000 1.242 67 Y HN -0.871 7.544 8.280 0.333 0.065 0.540 68 V N 9.668 129.195 119.914 -0.645 0.000 2.487 68 V HA 0.288 nan 4.120 nan 0.000 0.298 68 V C -1.601 174.003 176.094 -0.817 0.000 1.028 68 V CA -1.544 60.427 62.300 -0.549 0.000 0.860 68 V CB 2.680 34.367 31.823 -0.228 0.000 0.991 68 V HN 0.678 8.465 8.190 -0.485 0.111 0.427 69 K N 7.152 127.161 120.400 -0.651 0.000 2.149 69 K HA -0.006 nan 4.320 nan 0.000 0.245 69 K C -1.116 175.426 176.600 -0.096 0.000 1.024 69 K CA 1.158 57.281 56.287 -0.273 0.000 0.899 69 K CB 0.514 33.022 32.500 0.012 0.000 1.038 69 K HN 0.272 8.252 8.250 -0.451 0.000 0.496 70 N N 0.696 119.419 118.700 0.039 0.000 2.340 70 N HA -0.001 nan 4.740 nan 0.000 0.287 70 N C 0.840 176.405 175.510 0.091 0.000 0.834 70 N CA 0.353 53.432 53.050 0.048 0.000 0.906 70 N CB 1.639 40.160 38.487 0.055 0.000 1.857 70 N HN 0.219 8.675 8.380 0.127 0.000 1.030 71 G N 1.086 109.993 108.800 0.178 0.000 2.245 71 G HA2 -0.468 nan 3.960 nan 0.000 0.264 71 G HA3 -0.468 nan 3.960 nan 0.000 0.264 71 G C -0.363 174.643 174.900 0.177 0.000 0.985 71 G CA 0.769 45.960 45.100 0.152 0.000 0.625 71 G HN 0.032 8.484 8.290 0.271 0.000 0.536 72 T N 3.933 118.582 114.554 0.158 0.000 2.926 72 T HA -0.015 nan 4.350 nan 0.000 0.307 72 T C -0.880 173.949 174.700 0.216 0.000 1.059 72 T CA 1.232 63.417 62.100 0.141 0.000 1.122 72 T CB 0.891 69.820 68.868 0.102 0.000 0.972 72 T HN -0.111 8.515 8.240 0.134 -0.305 0.545 73 S N 4.972 120.774 115.700 0.170 0.000 2.525 73 S HA 0.642 nan 4.470 nan 0.000 0.278 73 S C -1.268 173.444 174.600 0.185 0.000 1.234 73 S CA 0.259 58.564 58.200 0.175 0.000 1.058 73 S CB 0.585 63.827 63.200 0.070 0.000 0.983 73 S HN 0.238 8.618 8.310 0.116 0.000 0.495 74 F N 2.369 122.311 119.950 -0.013 0.000 2.639 74 F HA 0.551 nan 4.527 nan 0.000 0.339 74 F C -2.067 173.668 175.800 -0.108 0.000 1.071 74 F CA -2.404 55.562 58.000 -0.056 0.000 0.994 74 F CB 2.812 41.772 39.000 -0.066 0.000 1.341 74 F HN 0.407 8.765 8.300 0.096 0.000 0.498 75 D N -0.900 119.351 120.400 -0.248 0.000 2.966 75 D HA 0.486 nan 4.640 nan 0.000 0.222 75 D C -1.641 174.445 176.300 -0.357 0.000 1.292 75 D CA -0.128 53.612 54.000 -0.433 0.000 0.907 75 D CB 2.439 43.092 40.800 -0.244 0.000 1.621 75 D HN 0.025 8.427 8.370 0.052 0.000 0.557 76 I N 2.644 122.879 120.570 -0.558 0.000 2.647 76 I HA 0.329 nan 4.170 nan 0.000 0.295 76 I C -1.646 173.884 176.117 -0.978 0.000 1.078 76 I CA -1.017 59.924 61.300 -0.598 0.000 1.048 76 I CB 4.183 41.918 38.000 -0.442 0.000 1.239 76 I HN 0.268 8.089 8.210 -0.647 0.000 0.421 77 H N 3.593 122.428 119.070 -0.392 0.000 2.589 77 H HA 0.535 nan 4.556 nan 0.000 0.335 77 H C -1.229 173.899 175.328 -0.334 0.000 1.019 77 H CA -1.153 54.717 56.048 -0.297 0.000 1.213 77 H CB 1.610 31.287 29.762 -0.141 0.000 1.472 77 H HN 0.096 8.124 8.280 -0.420 0.000 0.508 78 Y N 3.175 123.530 120.300 0.092 0.000 2.519 78 Y HA 0.102 nan 4.550 nan 0.000 0.324 78 Y C 1.939 177.888 175.900 0.081 0.000 1.214 78 Y CA -1.155 56.997 58.100 0.087 0.000 1.260 78 Y CB 0.758 39.268 38.460 0.082 0.000 1.311 78 Y HN 0.541 8.796 8.280 -0.042 0.000 0.505 79 G N 0.485 109.436 108.800 0.250 0.000 2.442 79 G HA2 -0.207 nan 3.960 nan 0.000 0.219 79 G HA3 -0.207 nan 3.960 nan 0.000 0.219 79 G C 0.342 175.322 174.900 0.134 0.000 1.141 79 G CA 1.443 46.632 45.100 0.148 0.000 0.763 79 G HN 0.372 8.835 8.290 0.288 0.000 0.554 80 S N 0.393 116.189 115.700 0.160 0.000 2.605 80 S HA 0.058 nan 4.470 nan 0.000 0.217 80 S C -1.015 173.664 174.600 0.132 0.000 0.958 80 S CA -0.041 58.231 58.200 0.120 0.000 0.919 80 S CB 0.445 63.695 63.200 0.084 0.000 0.780 80 S HN -0.025 8.401 8.310 0.195 0.002 0.507 81 G N 0.315 109.216 108.800 0.169 0.000 2.358 81 G HA2 -0.146 nan 3.960 nan 0.000 0.303 81 G HA3 -0.146 nan 3.960 nan 0.000 0.303 81 G C -2.709 172.252 174.900 0.102 0.000 1.537 81 G CA -0.058 45.115 45.100 0.121 0.000 0.928 81 G HN -0.793 7.518 8.290 0.195 0.096 0.656 82 S N -0.538 115.164 115.700 0.003 0.000 2.726 82 S HA 1.045 nan 4.470 nan 0.000 0.308 82 S C -0.878 173.585 174.600 -0.228 0.000 1.115 82 S CA -1.536 56.581 58.200 -0.139 0.000 0.965 82 S CB 2.238 65.412 63.200 -0.044 0.000 1.145 82 S HN -0.001 8.309 8.310 -0.001 0.000 0.532 83 L N -3.775 117.210 121.223 -0.396 0.000 2.999 83 L HA 0.639 nan 4.340 nan 0.000 0.274 83 L C -2.279 174.233 176.870 -0.596 0.000 1.044 83 L CA 0.074 54.643 54.840 -0.453 0.000 0.943 83 L CB 2.600 44.305 42.059 -0.590 0.000 1.522 83 L HN 0.036 7.958 8.230 -0.514 0.000 0.400 84 S N -2.788 112.525 115.700 -0.645 0.000 2.587 84 S HA 0.723 nan 4.470 nan 0.000 0.269 84 S C -0.861 173.261 174.600 -0.797 0.000 1.154 84 S CA -1.028 56.611 58.200 -0.936 0.000 0.824 84 S CB 2.948 65.800 63.200 -0.579 0.000 1.118 84 S HN 0.055 8.063 8.310 -0.502 0.000 0.462 85 G N -1.287 106.931 108.800 -0.970 0.000 2.435 85 G HA2 0.329 nan 3.960 nan 0.000 0.228 85 G HA3 0.329 nan 3.960 nan 0.000 0.228 85 G C -3.092 171.856 174.900 0.081 0.000 1.198 85 G CA 0.595 45.548 45.100 -0.246 0.000 0.948 85 G HN -0.333 7.098 8.290 -1.432 0.000 0.487 86 Y N -3.079 117.430 120.300 0.349 0.000 2.536 86 Y HA 0.873 nan 4.550 nan 0.000 0.347 86 Y C -1.576 174.513 175.900 0.316 0.000 1.000 86 Y CA -2.932 55.357 58.100 0.316 0.000 1.051 86 Y CB 2.899 41.461 38.460 0.170 0.000 1.259 86 Y HN -0.088 8.057 8.280 -0.225 0.000 0.468 87 L N 0.786 122.186 121.223 0.295 0.000 2.399 87 L HA 0.227 nan 4.340 nan 0.000 0.266 87 L C -0.515 176.464 176.870 0.182 0.000 1.114 87 L CA 0.166 55.060 54.840 0.090 0.000 0.804 87 L CB 1.102 43.190 42.059 0.047 0.000 1.146 87 L HN 0.701 9.046 8.230 0.359 0.101 0.451 88 S N -1.513 114.245 115.700 0.096 0.000 2.656 88 S HA 0.592 nan 4.470 nan 0.000 0.273 88 S C -1.924 172.699 174.600 0.039 0.000 1.168 88 S CA -1.041 57.257 58.200 0.163 0.000 0.817 88 S CB 3.366 66.805 63.200 0.398 0.000 1.146 88 S HN -0.140 8.167 8.310 -0.004 0.000 0.475 89 Q N 0.391 120.190 119.800 -0.002 0.000 2.372 89 Q HA 0.301 nan 4.340 nan 0.000 0.273 89 Q C -2.180 173.823 176.000 0.005 0.000 1.078 89 Q CA -0.712 55.067 55.803 -0.039 0.000 0.806 89 Q CB 3.333 32.024 28.738 -0.079 0.000 1.332 89 Q HN 0.289 8.520 8.270 -0.064 0.000 0.435 90 D N 0.313 120.719 120.400 0.009 0.000 2.865 90 D HA 0.200 nan 4.640 nan 0.000 0.343 90 D C -1.614 174.697 176.300 0.019 0.000 1.372 90 D CA -0.509 53.526 54.000 0.058 0.000 0.862 90 D CB 3.003 43.877 40.800 0.124 0.000 1.425 90 D HN 0.102 8.458 8.370 -0.025 0.000 0.501 91 T N 2.431 117.011 114.554 0.042 0.000 2.845 91 T HA 0.262 nan 4.350 nan 0.000 0.288 91 T C -1.016 173.696 174.700 0.021 0.000 0.980 91 T CA 0.081 62.199 62.100 0.031 0.000 1.071 91 T CB 1.017 69.914 68.868 0.049 0.000 0.941 91 T HN 0.316 8.602 8.240 0.077 0.000 0.487 92 V N 3.891 123.810 119.914 0.009 0.000 2.417 92 V HA 0.439 nan 4.120 nan 0.000 0.291 92 V C -0.602 175.514 176.094 0.036 0.000 1.024 92 V CA -1.591 60.716 62.300 0.012 0.000 0.861 92 V CB 0.678 32.494 31.823 -0.012 0.000 0.985 92 V HN 0.342 8.537 8.190 0.007 0.000 0.436 93 S N 8.084 123.817 115.700 0.055 0.000 2.437 93 S HA 0.362 nan 4.470 nan 0.000 0.305 93 S C -1.467 173.178 174.600 0.075 0.000 1.109 93 S CA -1.209 57.026 58.200 0.058 0.000 1.099 93 S CB 1.106 64.341 63.200 0.058 0.000 1.004 93 S HN 0.733 8.969 8.310 0.067 0.114 0.475 94 V N 4.481 124.438 119.914 0.072 0.000 2.378 94 V HA 0.387 nan 4.120 nan 0.000 0.288 94 V C -1.287 174.842 176.094 0.057 0.000 1.016 94 V CA -3.260 59.097 62.300 0.095 0.000 0.840 94 V CB 0.963 32.846 31.823 0.101 0.000 0.994 94 V HN 0.568 8.791 8.190 0.055 0.000 0.431 95 P HA 0.164 nan 4.420 nan 0.000 0.307 95 P C -1.537 175.806 177.300 0.070 0.000 1.306 95 P CA -1.364 61.781 63.100 0.075 0.000 0.742 95 P CB 1.503 33.237 31.700 0.056 0.000 1.349 96 c N -0.083 118.559 118.600 0.070 0.000 2.551 96 c HA -0.003 nan 4.570 nan 0.000 0.369 96 c C -0.011 174.102 174.090 0.039 0.000 1.154 96 c CA 0.809 57.172 56.329 0.057 0.000 1.456 96 c CB -2.674 39.863 42.510 0.045 0.000 2.037 96 c HN 0.323 8.598 8.230 0.075 0.000 0.547 97 Q N 0.000 119.824 119.800 0.040 0.000 2.315 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 97 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 97 Q HN 0.000 8.298 8.270 0.047 0.000 0.481