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 2c3h_1_A DATA FIRST_RESID 4 DATA SEQUENCE SGLTIYFKKP DSWGTPHLYY YDTNPKVDEP TWSEAPEMEH YEGDWYTHTI DATA SEQUENCE EGVESVRLLF KDRGTNQWPG PGEPGFFRDQ DGWFDGEWHV DRP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.555 174.600 -0.076 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 4 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 5 G N 0.527 109.269 108.800 -0.097 0.000 2.627 5 G HA2 0.286 4.246 3.960 0.000 0.000 0.680 5 G HA3 0.286 4.246 3.960 0.000 0.000 0.680 5 G C -2.332 172.479 174.900 -0.148 0.000 1.341 5 G CA -0.957 44.065 45.100 -0.130 0.000 0.835 5 G HN 0.555 nan 8.290 nan 0.000 0.643 6 L N 1.714 122.823 121.223 -0.191 0.000 2.282 6 L HA 0.703 5.043 4.340 0.000 0.000 0.288 6 L C 0.937 177.680 176.870 -0.213 0.000 1.033 6 L CA -0.488 54.236 54.840 -0.193 0.000 0.807 6 L CB 1.454 43.375 42.059 -0.230 0.000 1.209 6 L HN 0.653 nan 8.230 nan 0.000 0.423 7 T N 5.299 119.735 114.554 -0.196 0.000 2.767 7 T HA 0.694 5.045 4.350 0.000 0.000 0.284 7 T C -0.093 174.425 174.700 -0.302 0.000 0.973 7 T CA -0.122 61.798 62.100 -0.300 0.000 0.996 7 T CB 0.823 69.516 68.868 -0.293 0.000 0.927 7 T HN 0.256 nan 8.240 nan 0.000 0.456 8 I N 2.888 123.232 120.570 -0.377 0.000 2.582 8 I HA 0.448 4.618 4.170 0.000 0.000 0.292 8 I C -1.225 174.686 176.117 -0.343 0.000 1.066 8 I CA -0.866 60.353 61.300 -0.136 0.000 1.053 8 I CB 1.817 39.903 38.000 0.143 0.000 1.241 8 I HN 0.591 nan 8.210 nan 0.000 0.421 9 Y N 5.467 125.700 120.300 -0.112 0.000 2.468 9 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 9 Y C -0.789 175.320 175.900 0.349 0.000 1.021 9 Y CA -0.762 57.247 58.100 -0.151 0.000 1.079 9 Y CB 2.061 39.816 38.460 -1.174 0.000 1.226 9 Y HN 0.369 nan 8.280 nan 0.000 0.460 10 F N 3.152 123.327 119.950 0.374 0.000 2.585 10 F HA 0.422 4.950 4.527 0.000 0.000 0.319 10 F C -0.963 174.679 175.800 -0.263 0.000 1.165 10 F CA -1.384 56.541 58.000 -0.126 0.000 0.949 10 F CB 1.283 39.934 39.000 -0.582 0.000 1.218 10 F HN 0.355 nan 8.300 nan 0.000 0.453 11 K N 6.140 125.648 120.400 -1.487 0.000 2.349 11 K HA 0.130 4.450 4.320 0.000 0.000 0.289 11 K C -0.121 175.527 176.600 -1.588 0.000 1.064 11 K CA -0.364 54.917 56.287 -1.676 0.000 0.947 11 K CB 0.524 31.943 32.500 -1.802 0.000 1.007 11 K HN 0.747 nan 8.250 nan 0.000 0.478 12 K N 5.950 125.799 120.400 -0.919 0.000 2.379 12 K HA 0.131 4.451 4.320 0.000 0.000 0.284 12 K C -2.307 173.962 176.600 -0.550 0.000 1.044 12 K CA -1.561 54.324 56.287 -0.669 0.000 0.974 12 K CB 0.559 32.965 32.500 -0.158 0.000 0.962 12 K HN 0.295 nan 8.250 nan 0.000 0.474 13 P HA 0.014 nan 4.420 nan 0.000 0.269 13 P C -0.299 176.915 177.300 -0.143 0.000 1.209 13 P CA -0.235 62.619 63.100 -0.410 0.000 0.776 13 P CB 0.636 31.968 31.700 -0.612 0.000 0.876 14 D N 0.687 121.045 120.400 -0.069 0.000 2.123 14 D HA -0.146 4.494 4.640 0.000 0.000 0.196 14 D C 1.632 177.984 176.300 0.086 0.000 0.992 14 D CA 1.872 55.874 54.000 0.004 0.000 0.833 14 D CB -0.480 40.317 40.800 -0.005 0.000 0.954 14 D HN 0.425 nan 8.370 nan 0.000 0.455 15 S N -1.116 114.669 115.700 0.142 0.000 2.603 15 S HA -0.043 4.427 4.470 0.000 0.000 0.220 15 S C 0.325 175.114 174.600 0.315 0.000 0.967 15 S CA -0.410 57.907 58.200 0.195 0.000 0.920 15 S CB -0.255 63.056 63.200 0.186 0.000 0.773 15 S HN 0.085 nan 8.310 nan 0.000 0.529 16 W N 2.134 123.458 121.300 0.039 0.000 2.303 16 W HA 0.715 5.375 4.660 0.000 0.000 0.334 16 W C 1.164 177.701 176.519 0.030 0.000 1.197 16 W CA -0.832 56.547 57.345 0.056 0.000 1.262 16 W CB 0.145 29.671 29.460 0.108 0.000 1.153 16 W HN 0.199 nan 8.180 nan 0.000 0.596 17 G N 0.411 109.329 108.800 0.196 0.000 2.611 17 G HA2 0.313 4.273 3.960 0.000 0.000 0.273 17 G HA3 0.313 4.273 3.960 0.000 0.000 0.273 17 G C -0.188 174.799 174.900 0.145 0.000 1.305 17 G CA -0.517 44.656 45.100 0.122 0.000 1.010 17 G HN 0.467 nan 8.290 nan 0.000 0.509 18 T N 0.542 115.140 114.554 0.074 0.000 2.888 18 T HA 0.349 4.699 4.350 0.000 0.000 0.301 18 T C -2.017 172.703 174.700 0.032 0.000 1.001 18 T CA -1.185 60.873 62.100 -0.071 0.000 1.147 18 T CB 1.044 69.869 68.868 -0.072 0.000 0.931 18 T HN 0.302 nan 8.240 nan 0.000 0.541 19 P HA 0.261 nan 4.420 nan 0.000 0.271 19 P C -0.819 176.587 177.300 0.176 0.000 1.216 19 P CA -0.177 63.072 63.100 0.248 0.000 0.776 19 P CB 0.354 32.261 31.700 0.345 0.000 0.881 20 H N 0.694 119.798 119.070 0.056 0.000 2.573 20 H HA 0.554 5.111 4.556 0.000 0.000 0.351 20 H C -0.508 174.825 175.328 0.009 0.000 1.163 20 H CA -0.749 55.288 56.048 -0.019 0.000 1.205 20 H CB 1.066 30.753 29.762 -0.127 0.000 1.605 20 H HN 0.228 nan 8.280 nan 0.000 0.525 21 L N 3.127 124.391 121.223 0.068 0.000 2.294 21 L HA 0.281 4.621 4.340 0.000 0.000 0.283 21 L C -1.426 175.498 176.870 0.089 0.000 1.015 21 L CA -0.656 54.216 54.840 0.054 0.000 0.831 21 L CB 0.008 42.090 42.059 0.038 0.000 1.217 21 L HN 0.581 nan 8.230 nan 0.000 0.420 22 Y N 5.968 126.232 120.300 -0.061 0.000 2.334 22 Y HA 0.627 5.178 4.550 0.001 0.000 0.328 22 Y C -1.248 174.729 175.900 0.128 0.000 1.130 22 Y CA -0.470 57.601 58.100 -0.048 0.000 1.163 22 Y CB 0.956 39.368 38.460 -0.079 0.000 1.207 22 Y HN 0.593 nan 8.280 nan 0.000 0.471 23 Y N 4.588 124.445 120.300 -0.738 0.000 2.552 23 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 23 Y C -1.883 173.781 175.900 -0.393 0.000 1.094 23 Y CA -1.795 56.035 58.100 -0.450 0.000 1.028 23 Y CB 0.698 38.998 38.460 -0.266 0.000 1.321 23 Y HN 0.656 nan 8.280 nan 0.000 0.456 24 Y N -1.541 118.658 120.300 -0.169 0.000 2.840 24 Y HA 0.624 5.174 4.550 0.000 0.000 0.324 24 Y C -0.521 175.393 175.900 0.024 0.000 1.378 24 Y CA -2.057 55.980 58.100 -0.106 0.000 1.077 24 Y CB 0.414 38.816 38.460 -0.097 0.000 1.361 24 Y HN 0.592 nan 8.280 nan 0.000 0.459 25 D N 0.112 120.566 120.400 0.091 0.000 2.751 25 D HA -0.147 4.494 4.640 0.000 0.000 0.233 25 D C -0.348 175.953 176.300 0.002 0.000 1.149 25 D CA 1.516 55.531 54.000 0.026 0.000 0.682 25 D CB -1.423 39.331 40.800 -0.076 0.000 1.068 25 D HN 0.944 nan 8.370 nan 0.000 0.429 26 T N -1.872 112.704 114.554 0.036 0.000 2.928 26 T HA 0.280 4.631 4.350 0.000 0.000 0.305 26 T C 0.263 174.971 174.700 0.014 0.000 1.035 26 T CA -0.607 61.504 62.100 0.018 0.000 1.145 26 T CB 1.542 70.446 68.868 0.061 0.000 0.963 26 T HN 0.204 nan 8.240 nan 0.000 0.545 27 N N 3.360 122.053 118.700 -0.010 0.000 2.480 27 N HA 0.478 5.218 4.740 0.000 0.000 0.289 27 N C -3.062 172.434 175.510 -0.024 0.000 1.073 27 N CA -2.008 51.042 53.050 -0.001 0.000 0.885 27 N CB 1.941 40.443 38.487 0.024 0.000 1.421 27 N HN 0.290 nan 8.380 nan 0.000 0.503 28 P HA 0.163 nan 4.420 nan 0.000 0.274 28 P C -0.810 176.493 177.300 0.006 0.000 1.256 28 P CA -0.430 62.669 63.100 -0.002 0.000 0.795 28 P CB 0.529 32.226 31.700 -0.004 0.000 1.038 29 K N 0.816 121.226 120.400 0.017 0.000 2.451 29 K HA 0.311 4.631 4.320 0.000 0.000 0.280 29 K C -0.703 175.915 176.600 0.031 0.000 1.020 29 K CA 0.425 56.729 56.287 0.029 0.000 1.008 29 K CB -0.481 32.036 32.500 0.030 0.000 0.917 29 K HN 0.199 nan 8.250 nan 0.000 0.478 30 V N 3.099 123.042 119.914 0.049 0.000 3.159 30 V HA 0.239 4.359 4.120 0.000 0.000 0.308 30 V C -1.193 174.949 176.094 0.080 0.000 1.190 30 V CA -1.057 61.279 62.300 0.059 0.000 1.037 30 V CB 2.285 34.142 31.823 0.057 0.000 1.060 30 V HN 0.873 nan 8.190 nan 0.000 0.437 31 D N 2.452 122.897 120.400 0.076 0.000 2.472 31 D HA 0.236 4.876 4.640 0.000 0.000 0.237 31 D C -0.262 176.078 176.300 0.066 0.000 1.141 31 D CA 0.696 54.733 54.000 0.062 0.000 0.875 31 D CB 0.596 41.427 40.800 0.052 0.000 1.192 31 D HN 0.497 nan 8.370 nan 0.000 0.450 32 E N 2.169 122.361 120.200 -0.013 0.000 2.235 32 E HA 0.255 4.606 4.350 0.000 0.000 0.252 32 E C -2.086 174.411 176.600 -0.173 0.000 0.886 32 E CA -1.677 54.631 56.400 -0.153 0.000 0.767 32 E CB 1.536 31.182 29.700 -0.089 0.000 1.205 32 E HN 0.261 nan 8.360 nan 0.000 0.421 33 P HA -0.028 nan 4.420 nan 0.000 0.266 33 P C -0.035 177.273 177.300 0.014 0.000 1.195 33 P CA -0.171 62.855 63.100 -0.124 0.000 0.768 33 P CB 0.611 32.214 31.700 -0.162 0.000 0.838 34 T N 2.506 117.111 114.554 0.086 0.000 2.934 34 T HA -0.142 4.208 4.350 0.000 0.000 0.321 34 T C 1.325 176.174 174.700 0.248 0.000 1.080 34 T CA 0.090 62.292 62.100 0.170 0.000 1.132 34 T CB 0.016 68.933 68.868 0.081 0.000 1.039 34 T HN 0.517 nan 8.240 nan 0.000 0.543 35 W N 2.726 124.010 121.300 -0.027 0.000 2.277 35 W HA -0.297 4.363 4.660 0.000 0.000 0.327 35 W C 2.241 178.690 176.519 -0.118 0.000 1.284 35 W CA 2.207 59.395 57.345 -0.260 0.000 1.277 35 W CB -0.631 28.586 29.460 -0.404 0.000 1.141 35 W HN 0.848 nan 8.180 nan 0.000 0.482 36 S N -0.506 115.184 115.700 -0.017 0.000 2.522 36 S HA -0.107 4.363 4.470 0.000 0.000 0.227 36 S C 1.129 175.660 174.600 -0.117 0.000 0.986 36 S CA 1.151 59.278 58.200 -0.122 0.000 0.929 36 S CB -0.157 63.026 63.200 -0.029 0.000 0.769 36 S HN 0.400 nan 8.310 nan 0.000 0.529 37 E N 1.022 121.193 120.200 -0.048 0.000 2.501 37 E HA 0.466 4.816 4.350 0.000 0.000 0.201 37 E C 0.362 176.960 176.600 -0.002 0.000 1.016 37 E CA -0.127 56.264 56.400 -0.016 0.000 0.920 37 E CB 0.622 30.326 29.700 0.006 0.000 1.023 37 E HN 0.626 nan 8.360 nan 0.000 0.474 38 A N 3.404 126.208 122.820 -0.027 0.000 2.584 38 A HA 0.042 4.362 4.320 0.000 0.000 0.239 38 A C -2.146 175.494 177.584 0.094 0.000 1.043 38 A CA -0.719 51.314 52.037 -0.006 0.000 0.756 38 A CB -0.279 18.698 19.000 -0.039 0.000 0.963 38 A HN -0.015 nan 8.150 nan 0.000 0.511 39 P HA 0.105 nan 4.420 nan 0.000 0.275 39 P C -0.217 176.898 177.300 -0.308 0.000 1.228 39 P CA -0.342 62.703 63.100 -0.092 0.000 0.786 39 P CB 0.537 32.116 31.700 -0.201 0.000 0.927 40 E N 2.238 122.134 120.200 -0.507 0.000 2.558 40 E HA -0.014 4.337 4.350 0.000 0.000 0.255 40 E C 0.136 176.597 176.600 -0.232 0.000 0.968 40 E CA 0.543 56.537 56.400 -0.677 0.000 0.939 40 E CB 0.158 29.662 29.700 -0.327 0.000 0.921 40 E HN 0.389 nan 8.360 nan 0.000 0.477 41 M N 3.054 122.579 119.600 -0.125 0.000 2.200 41 M HA 0.074 4.554 4.480 0.000 0.000 0.355 41 M C 0.317 176.792 176.300 0.293 0.000 1.283 41 M CA 0.121 55.510 55.300 0.149 0.000 1.124 41 M CB 0.526 33.278 32.600 0.253 0.000 1.625 41 M HN 0.301 nan 8.290 nan 0.000 0.463 42 E N 1.509 121.883 120.200 0.290 0.000 2.452 42 E HA -0.073 4.277 4.350 0.000 0.000 0.261 42 E C -0.309 176.538 176.600 0.412 0.000 0.987 42 E CA 0.305 56.882 56.400 0.294 0.000 0.926 42 E CB 0.368 30.184 29.700 0.194 0.000 0.934 42 E HN 0.324 nan 8.360 nan 0.000 0.452 43 H N 2.974 122.175 119.070 0.219 0.000 2.964 43 H HA -0.040 4.516 4.556 0.000 0.000 0.328 43 H C -0.442 174.882 175.328 -0.008 0.000 1.030 43 H CA 0.518 56.490 56.048 -0.127 0.000 1.445 43 H CB 0.250 29.937 29.762 -0.126 0.000 1.449 43 H HN 0.624 nan 8.280 nan 0.000 0.581 44 Y N 3.707 123.828 120.300 -0.298 0.000 2.382 44 Y HA 0.347 4.898 4.550 0.000 0.000 0.263 44 Y C -0.134 175.533 175.900 -0.389 0.000 1.103 44 Y CA 0.382 58.365 58.100 -0.195 0.000 1.223 44 Y CB 0.800 39.342 38.460 0.138 0.000 1.124 44 Y HN 0.698 nan 8.280 nan 0.000 0.501 45 E N -0.281 119.758 120.200 -0.268 0.000 2.307 45 E HA 0.403 4.754 4.350 0.000 0.000 0.280 45 E C -0.153 176.559 176.600 0.187 0.000 0.900 45 E CA 0.125 56.386 56.400 -0.232 0.000 0.790 45 E CB 1.780 31.308 29.700 -0.287 0.000 1.261 45 E HN 0.701 nan 8.360 nan 0.000 0.405 46 G N 3.989 112.912 108.800 0.205 0.000 2.596 46 G HA2 -0.378 3.582 3.960 0.000 0.000 0.304 46 G HA3 -0.378 3.582 3.960 0.000 0.000 0.304 46 G C 0.495 175.525 174.900 0.217 0.000 1.189 46 G CA 0.653 45.885 45.100 0.220 0.000 0.986 46 G HN 0.640 nan 8.290 nan 0.000 0.548 47 D N 0.556 121.026 120.400 0.118 0.000 2.347 47 D HA 0.112 4.752 4.640 0.000 0.000 0.213 47 D C 0.732 177.035 176.300 0.004 0.000 0.985 47 D CA 0.331 54.322 54.000 -0.016 0.000 0.879 47 D CB -0.021 40.636 40.800 -0.238 0.000 0.919 47 D HN 0.372 nan 8.370 nan 0.000 0.526 48 W N 0.463 121.858 121.300 0.158 0.000 2.315 48 W HA 0.347 5.007 4.660 0.000 0.000 0.316 48 W C 0.030 176.664 176.519 0.193 0.000 1.211 48 W CA -0.463 57.028 57.345 0.244 0.000 1.201 48 W CB 0.423 30.118 29.460 0.391 0.000 1.184 48 W HN -0.190 nan 8.180 nan 0.000 0.544 49 Y N 0.852 121.466 120.300 0.522 0.000 2.633 49 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 49 Y C 0.306 176.393 175.900 0.312 0.000 1.045 49 Y CA -1.088 57.271 58.100 0.432 0.000 1.098 49 Y CB 2.588 41.256 38.460 0.346 0.000 1.296 49 Y HN 0.181 nan 8.280 nan 0.000 0.494 50 T N 0.106 114.859 114.554 0.333 0.000 2.923 50 T HA 0.486 4.837 4.350 0.000 0.000 0.311 50 T C -2.367 172.365 174.700 0.054 0.000 1.183 50 T CA -0.506 61.565 62.100 -0.049 0.000 1.020 50 T CB 0.937 69.567 68.868 -0.396 0.000 1.165 50 T HN 0.767 nan 8.240 nan 0.000 0.482 51 H N 0.590 119.551 119.070 -0.182 0.000 3.038 51 H HA 0.580 5.136 4.556 0.000 0.000 0.362 51 H C -1.177 174.027 175.328 -0.207 0.000 1.167 51 H CA -0.309 55.664 56.048 -0.125 0.000 1.197 51 H CB 1.975 31.722 29.762 -0.025 0.000 1.840 51 H HN 0.571 nan 8.280 nan 0.000 0.540 52 T N 5.760 119.912 114.554 -0.670 0.000 2.758 52 T HA 0.358 4.709 4.350 0.000 0.000 0.285 52 T C 0.300 174.668 174.700 -0.553 0.000 0.981 52 T CA -0.566 61.238 62.100 -0.493 0.000 0.965 52 T CB 0.220 68.872 68.868 -0.361 0.000 0.927 52 T HN 0.384 nan 8.240 nan 0.000 0.448 53 I N 4.155 124.512 120.570 -0.355 0.000 2.308 53 I HA 0.119 4.289 4.170 0.000 0.000 0.293 53 I C 0.774 176.744 176.117 -0.245 0.000 1.078 53 I CA -0.628 60.464 61.300 -0.347 0.000 1.292 53 I CB 0.424 38.090 38.000 -0.558 0.000 1.423 53 I HN 0.444 nan 8.210 nan 0.000 0.493 54 E N 5.038 125.134 120.200 -0.174 0.000 2.392 54 E HA 0.149 4.499 4.350 0.000 0.000 0.264 54 E C 1.108 177.653 176.600 -0.092 0.000 1.024 54 E CA 0.495 56.825 56.400 -0.117 0.000 0.903 54 E CB 0.807 30.461 29.700 -0.076 0.000 0.963 54 E HN 0.909 nan 8.360 nan 0.000 0.432 55 G N 0.858 109.611 108.800 -0.079 0.000 2.141 55 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 55 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 55 G C -0.136 174.727 174.900 -0.062 0.000 0.982 55 G CA 0.126 45.193 45.100 -0.056 0.000 0.662 55 G HN 0.399 nan 8.290 nan 0.000 0.527 56 V N 0.287 120.146 119.914 -0.092 0.000 2.709 56 V HA 0.579 4.699 4.120 0.000 0.000 0.308 56 V C 0.764 176.790 176.094 -0.113 0.000 1.062 56 V CA -0.581 61.656 62.300 -0.106 0.000 0.901 56 V CB 1.814 33.543 31.823 -0.156 0.000 1.003 56 V HN 0.199 nan 8.190 nan 0.000 0.425 57 E N 1.962 122.103 120.200 -0.098 0.000 2.099 57 E HA 0.111 4.461 4.350 0.000 0.000 0.191 57 E C 0.737 177.237 176.600 -0.165 0.000 0.962 57 E CA 0.825 57.163 56.400 -0.104 0.000 0.826 57 E CB 0.513 30.176 29.700 -0.061 0.000 0.788 57 E HN 0.722 nan 8.360 nan 0.000 0.461 58 S N -0.447 115.152 115.700 -0.168 0.000 2.599 58 S HA 0.693 5.163 4.470 0.000 0.000 0.287 58 S C -0.560 173.882 174.600 -0.262 0.000 1.105 58 S CA -0.749 57.272 58.200 -0.299 0.000 0.899 58 S CB 2.540 65.617 63.200 -0.205 0.000 1.100 58 S HN -0.062 nan 8.310 nan 0.000 0.482 59 V N 0.805 120.476 119.914 -0.404 0.000 3.147 59 V HA 0.558 4.678 4.120 0.000 0.000 0.299 59 V C -1.474 174.433 176.094 -0.312 0.000 1.302 59 V CA -0.797 61.329 62.300 -0.291 0.000 1.015 59 V CB 2.508 34.159 31.823 -0.288 0.000 1.086 59 V HN 1.036 nan 8.190 nan 0.000 0.437 60 R N 3.447 123.757 120.500 -0.317 0.000 2.393 60 R HA 0.809 5.150 4.340 0.000 0.000 0.310 60 R C -1.309 174.791 176.300 -0.333 0.000 0.968 60 R CA -0.556 55.317 56.100 -0.379 0.000 0.867 60 R CB 1.649 31.519 30.300 -0.716 0.000 1.124 60 R HN 0.541 nan 8.270 nan 0.000 0.450 61 L N 0.042 121.189 121.223 -0.127 0.000 2.393 61 L HA 0.725 5.065 4.340 0.000 0.000 0.260 61 L C -1.526 175.331 176.870 -0.021 0.000 1.002 61 L CA -1.009 53.797 54.840 -0.058 0.000 0.818 61 L CB 1.501 43.467 42.059 -0.156 0.000 1.369 61 L HN 0.322 nan 8.230 nan 0.000 0.412 62 L N 1.870 123.120 121.223 0.045 0.000 2.370 62 L HA 0.667 5.007 4.340 0.000 0.000 0.266 62 L C -0.926 175.826 176.870 -0.198 0.000 1.002 62 L CA -0.035 54.826 54.840 0.034 0.000 0.818 62 L CB 1.996 44.303 42.059 0.412 0.000 1.325 62 L HN 0.477 nan 8.230 nan 0.000 0.418 63 F N 1.442 121.458 119.950 0.111 0.000 2.385 63 F HA 0.685 5.213 4.527 0.000 0.000 0.336 63 F C 0.403 176.344 175.800 0.235 0.000 1.100 63 F CA -0.552 57.427 58.000 -0.035 0.000 1.116 63 F CB 1.003 39.567 39.000 -0.727 0.000 1.166 63 F HN 0.372 nan 8.300 nan 0.000 0.511 64 K N 0.109 120.662 120.400 0.256 0.000 2.522 64 K HA 0.646 4.966 4.320 0.000 0.000 0.275 64 K C -1.852 174.678 176.600 -0.117 0.000 1.006 64 K CA -1.112 55.104 56.287 -0.118 0.000 0.890 64 K CB 2.147 34.321 32.500 -0.545 0.000 1.475 64 K HN 0.483 nan 8.250 nan 0.000 0.441 65 D N -0.359 119.796 120.400 -0.408 0.000 2.616 65 D HA 0.268 4.909 4.640 0.000 0.000 0.260 65 D C 0.451 176.516 176.300 -0.392 0.000 1.158 65 D CA -0.834 53.025 54.000 -0.236 0.000 1.085 65 D CB 0.771 41.458 40.800 -0.189 0.000 1.222 65 D HN 0.555 nan 8.370 nan 0.000 0.626 66 R N -0.642 119.651 120.500 -0.345 0.000 2.235 66 R HA 0.157 4.497 4.340 0.000 0.000 0.213 66 R C 1.393 177.550 176.300 -0.239 0.000 1.059 66 R CA 0.808 56.690 56.100 -0.363 0.000 0.997 66 R CB -0.286 29.872 30.300 -0.237 0.000 0.884 66 R HN 0.535 nan 8.270 nan 0.000 0.462 67 G N -0.022 108.650 108.800 -0.214 0.000 2.679 67 G HA2 -0.078 3.882 3.960 0.000 0.000 0.202 67 G HA3 -0.078 3.882 3.960 0.000 0.000 0.202 67 G C 0.773 175.579 174.900 -0.156 0.000 1.566 67 G CA 0.438 45.437 45.100 -0.168 0.000 1.074 67 G HN 0.266 nan 8.290 nan 0.000 0.564 68 T N -2.175 112.296 114.554 -0.139 0.000 3.105 68 T HA 0.216 4.566 4.350 0.000 0.000 0.253 68 T C 0.462 175.084 174.700 -0.130 0.000 1.047 68 T CA -0.380 61.672 62.100 -0.081 0.000 0.944 68 T CB -0.464 68.371 68.868 -0.055 0.000 1.016 68 T HN 0.310 nan 8.240 nan 0.000 0.544 69 N N 2.480 120.983 118.700 -0.329 0.000 2.530 69 N HA 0.472 5.212 4.740 0.000 0.000 0.277 69 N C -0.361 174.892 175.510 -0.428 0.000 1.168 69 N CA -0.632 52.116 53.050 -0.504 0.000 0.979 69 N CB 0.618 38.369 38.487 -1.227 0.000 1.141 69 N HN 0.604 nan 8.380 nan 0.000 0.459 70 Q N 0.388 120.152 119.800 -0.059 0.000 2.522 70 Q HA 0.437 4.777 4.340 0.000 0.000 0.285 70 Q C -2.005 174.424 176.000 0.715 0.000 0.982 70 Q CA -1.049 54.943 55.803 0.315 0.000 0.805 70 Q CB 1.764 30.781 28.738 0.464 0.000 1.457 70 Q HN 0.599 nan 8.270 nan 0.000 0.394 71 W N 3.265 124.952 121.300 0.645 0.000 2.934 71 W HA 0.446 5.106 4.660 0.001 0.000 0.333 71 W C -3.157 173.606 176.519 0.407 0.000 1.035 71 W CA -1.902 55.790 57.345 0.580 0.000 1.256 71 W CB 1.620 31.526 29.460 0.743 0.000 1.306 71 W HN 0.643 nan 8.180 nan 0.000 0.430 72 P HA 0.297 nan 4.420 nan 0.000 0.289 72 P C 0.518 177.987 177.300 0.280 0.000 1.299 72 P CA -0.034 63.325 63.100 0.431 0.000 0.766 72 P CB 1.105 32.842 31.700 0.063 0.000 1.226 73 G N -0.036 108.871 108.800 0.178 0.000 2.771 73 G HA2 0.152 4.112 3.960 0.000 0.000 0.242 73 G HA3 0.152 4.112 3.960 0.000 0.000 0.242 73 G C -2.323 172.585 174.900 0.014 0.000 1.233 73 G CA -0.702 44.454 45.100 0.093 0.000 0.858 73 G HN 0.366 nan 8.290 nan 0.000 0.591 74 P HA 0.150 nan 4.420 nan 0.000 0.261 74 P C 0.997 178.206 177.300 -0.152 0.000 1.183 74 P CA 1.607 64.610 63.100 -0.161 0.000 0.761 74 P CB 0.724 32.334 31.700 -0.151 0.000 0.785 75 G N 2.030 110.700 108.800 -0.216 0.000 2.253 75 G HA2 -0.219 3.741 3.960 0.000 0.000 0.251 75 G HA3 -0.219 3.741 3.960 0.000 0.000 0.251 75 G C 0.192 175.039 174.900 -0.088 0.000 0.998 75 G CA -0.302 44.697 45.100 -0.168 0.000 0.621 75 G HN 0.510 nan 8.290 nan 0.000 0.524 76 E N 2.067 122.237 120.200 -0.050 0.000 2.392 76 E HA 0.343 4.693 4.350 0.000 0.000 0.264 76 E C -1.985 174.625 176.600 0.017 0.000 1.024 76 E CA -1.437 54.958 56.400 -0.009 0.000 0.903 76 E CB 0.423 30.126 29.700 0.006 0.000 0.963 76 E HN 0.266 nan 8.360 nan 0.000 0.432 77 P HA -0.001 nan 4.420 nan 0.000 0.267 77 P C 0.259 177.608 177.300 0.082 0.000 1.200 77 P CA -0.013 63.163 63.100 0.127 0.000 0.772 77 P CB 0.350 32.109 31.700 0.099 0.000 0.855 78 G N 1.642 110.580 108.800 0.229 0.000 2.630 78 G HA2 0.131 4.091 3.960 0.000 0.000 0.236 78 G HA3 0.131 4.091 3.960 0.000 0.000 0.236 78 G C -0.512 174.371 174.900 -0.029 0.000 1.248 78 G CA -0.430 44.720 45.100 0.084 0.000 0.844 78 G HN 0.249 nan 8.290 nan 0.000 0.588 79 F N -0.153 119.838 119.950 0.068 0.000 2.529 79 F HA 0.265 4.792 4.527 0.000 0.000 0.365 79 F C 0.490 176.263 175.800 -0.044 0.000 1.102 79 F CA -0.223 57.821 58.000 0.074 0.000 1.271 79 F CB 0.695 39.823 39.000 0.212 0.000 1.120 79 F HN 0.312 nan 8.300 nan 0.000 0.579 80 F N 5.390 125.339 119.950 -0.002 0.000 2.404 80 F HA 0.470 4.997 4.527 0.000 0.000 0.358 80 F C -0.150 175.485 175.800 -0.274 0.000 1.120 80 F CA -0.561 57.355 58.000 -0.140 0.000 1.144 80 F CB 0.171 39.112 39.000 -0.099 0.000 1.133 80 F HN 0.303 nan 8.300 nan 0.000 0.495 81 R N 4.940 124.871 120.500 -0.948 0.000 2.621 81 R HA 0.312 4.652 4.340 0.000 0.000 0.292 81 R C -0.223 175.434 176.300 -1.072 0.000 0.969 81 R CA -0.567 54.997 56.100 -0.893 0.000 0.887 81 R CB 1.675 31.577 30.300 -0.662 0.000 1.180 81 R HN 0.829 nan 8.270 nan 0.000 0.450 82 D N 0.152 120.071 120.400 -0.801 0.000 4.210 82 D HA -0.213 4.427 4.640 0.000 0.000 0.189 82 D C -0.176 175.975 176.300 -0.248 0.000 0.996 82 D CA 2.340 56.099 54.000 -0.400 0.000 2.266 82 D CB -0.402 40.244 40.800 -0.256 0.000 1.151 82 D HN 0.753 nan 8.370 nan 0.000 0.424 83 Q N 0.183 119.839 119.800 -0.240 0.000 2.702 83 Q HA 0.471 4.811 4.340 0.000 0.000 0.289 83 Q C -1.798 174.137 176.000 -0.108 0.000 0.923 83 Q CA -0.910 54.813 55.803 -0.132 0.000 0.787 83 Q CB 1.303 29.997 28.738 -0.073 0.000 1.476 83 Q HN 0.035 nan 8.270 nan 0.000 0.402 84 D N 0.157 120.540 120.400 -0.029 0.000 2.474 84 D HA 0.312 4.952 4.640 0.000 0.000 0.232 84 D C 0.851 177.247 176.300 0.161 0.000 1.177 84 D CA 1.887 55.921 54.000 0.058 0.000 0.876 84 D CB 0.716 41.582 40.800 0.109 0.000 1.208 84 D HN 0.882 nan 8.370 nan 0.000 0.464 85 G N 0.069 109.074 108.800 0.341 0.000 4.248 85 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 85 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 85 G C -0.967 174.248 174.900 0.525 0.000 0.790 85 G CA -0.704 44.617 45.100 0.368 0.000 0.844 85 G HN 0.308 nan 8.290 nan 0.000 0.588 86 W N 0.934 122.571 121.300 0.561 0.000 2.329 86 W HA 0.783 5.444 4.660 0.000 0.000 0.312 86 W C -0.868 175.908 176.519 0.429 0.000 1.054 86 W CA -1.636 55.976 57.345 0.445 0.000 1.245 86 W CB 0.819 30.294 29.460 0.025 0.000 1.255 86 W HN 0.011 nan 8.180 nan 0.000 0.436 87 F N 5.722 125.814 119.950 0.237 0.000 2.427 87 F HA 0.263 4.791 4.527 0.000 0.000 0.348 87 F C 0.408 176.006 175.800 -0.337 0.000 1.125 87 F CA -1.000 56.732 58.000 -0.448 0.000 0.989 87 F CB 0.997 39.201 39.000 -1.326 0.000 1.165 87 F HN 0.386 nan 8.300 nan 0.000 0.442 88 D N 2.627 122.553 120.400 -0.791 0.000 2.571 88 D HA 0.321 4.961 4.640 0.000 0.000 0.239 88 D C 1.235 177.021 176.300 -0.856 0.000 1.267 88 D CA 0.340 53.901 54.000 -0.732 0.000 0.823 88 D CB 0.437 41.087 40.800 -0.249 0.000 1.056 88 D HN 0.801 nan 8.370 nan 0.000 0.494 89 G N -0.351 107.388 108.800 -1.768 0.000 2.278 89 G HA2 -0.190 3.770 3.960 0.000 0.000 0.210 89 G HA3 -0.190 3.770 3.960 0.000 0.000 0.210 89 G C -0.066 174.335 174.900 -0.832 0.000 1.000 89 G CA -0.301 44.206 45.100 -0.988 0.000 0.635 89 G HN 0.304 nan 8.290 nan 0.000 0.495 90 E N -1.074 118.569 120.200 -0.929 0.000 2.416 90 E HA 0.544 4.894 4.350 0.000 0.000 0.273 90 E C -1.171 175.032 176.600 -0.661 0.000 0.935 90 E CA -0.897 55.202 56.400 -0.501 0.000 0.784 90 E CB 1.142 30.711 29.700 -0.218 0.000 1.301 90 E HN 0.216 nan 8.360 nan 0.000 0.454 91 W N 1.183 122.320 121.300 -0.272 0.000 2.316 91 W HA 0.298 4.958 4.660 0.001 0.000 0.321 91 W C 0.570 176.776 176.519 -0.522 0.000 1.203 91 W CA 0.012 57.266 57.345 -0.152 0.000 1.214 91 W CB 0.784 30.261 29.460 0.028 0.000 1.169 91 W HN 0.226 nan 8.180 nan 0.000 0.561 92 H N 1.545 120.885 119.070 0.449 0.000 2.851 92 H HA 0.166 4.722 4.556 0.000 0.000 0.372 92 H C 0.759 176.277 175.328 0.316 0.000 1.158 92 H CA -0.589 55.621 56.048 0.270 0.000 1.159 92 H CB 1.660 31.498 29.762 0.127 0.000 1.757 92 H HN 0.405 nan 8.280 nan 0.000 0.546 93 V N -1.625 118.463 119.914 0.290 0.000 2.719 93 V HA 0.039 4.159 4.120 0.000 0.000 0.252 93 V C 0.254 176.456 176.094 0.180 0.000 1.065 93 V CA 1.220 63.660 62.300 0.233 0.000 1.086 93 V CB -0.039 31.860 31.823 0.127 0.000 0.700 93 V HN 0.507 nan 8.190 nan 0.000 0.467 94 D N 0.329 120.717 120.400 -0.020 0.000 2.419 94 D HA 0.372 5.012 4.640 0.000 0.000 0.234 94 D C -0.324 175.424 176.300 -0.920 0.000 1.014 94 D CA -0.690 53.059 54.000 -0.419 0.000 0.919 94 D CB 2.098 42.706 40.800 -0.319 0.000 1.366 94 D HN 0.252 nan 8.370 nan 0.000 0.490 95 R N 1.861 121.286 120.500 -1.791 0.000 2.488 95 R HA 0.102 4.442 4.340 0.000 0.000 0.317 95 R C -1.954 173.798 176.300 -0.913 0.000 0.941 95 R CA -0.441 54.512 56.100 -1.912 0.000 1.076 95 R CB 0.005 28.865 30.300 -2.401 0.000 0.917 95 R HN 0.182 nan 8.270 nan 0.000 0.407 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.804 63.100 -0.493 0.000 0.800 96 P CB 0.000 31.293 31.700 -0.679 0.000 0.726