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 3efx_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKXEMAII TFKNGATFQV DATA SEQUENCE EVXXXXXXDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.292 nan 4.420 nan 0.000 0.267 2 P C 0.148 177.450 177.300 0.004 0.000 1.200 2 P CA -0.101 63.003 63.100 0.007 0.000 0.772 2 P CB 0.528 32.238 31.700 0.017 0.000 0.855 3 Q N 1.019 120.818 119.800 -0.000 0.000 2.408 3 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 3 Q C 0.151 176.148 176.000 -0.005 0.000 0.919 3 Q CA 0.610 56.412 55.803 -0.002 0.000 0.932 3 Q CB 0.002 28.738 28.738 -0.004 0.000 1.058 3 Q HN 0.693 nan 8.270 nan 0.000 0.517 4 N N -1.905 116.791 118.700 -0.006 0.000 3.116 4 N HA 0.109 4.850 4.740 0.000 0.000 0.244 4 N C 0.026 175.528 175.510 -0.014 0.000 1.485 4 N CA -0.649 52.394 53.050 -0.011 0.000 0.884 4 N CB 0.128 38.606 38.487 -0.014 0.000 1.415 4 N HN -0.110 nan 8.380 nan 0.000 0.524 5 I N -0.390 120.166 120.570 -0.024 0.000 2.315 5 I HA -0.207 3.964 4.170 0.000 0.000 0.248 5 I C 1.020 177.116 176.117 -0.035 0.000 1.117 5 I CA 1.601 62.880 61.300 -0.035 0.000 1.404 5 I CB -0.144 37.825 38.000 -0.051 0.000 1.071 5 I HN 0.708 nan 8.210 nan 0.000 0.419 6 T N 0.566 115.101 114.554 -0.033 0.000 2.746 6 T HA -0.189 4.161 4.350 0.000 0.000 0.267 6 T C 1.644 176.332 174.700 -0.019 0.000 1.039 6 T CA 1.644 63.724 62.100 -0.032 0.000 1.142 6 T CB -0.253 68.595 68.868 -0.033 0.000 0.866 6 T HN 0.479 nan 8.240 nan 0.000 0.444 7 E N 0.675 120.868 120.200 -0.012 0.000 2.051 7 E HA -0.066 4.284 4.350 0.000 0.000 0.192 7 E C 2.229 178.836 176.600 0.010 0.000 0.991 7 E CA 0.777 57.175 56.400 -0.005 0.000 0.799 7 E CB -0.292 29.405 29.700 -0.005 0.000 0.748 7 E HN 0.340 nan 8.360 nan 0.000 0.449 8 L N 0.677 121.913 121.223 0.022 0.000 1.989 8 L HA -0.234 4.107 4.340 0.000 0.000 0.211 8 L C 2.622 179.570 176.870 0.131 0.000 1.071 8 L CA 1.432 56.315 54.840 0.072 0.000 0.749 8 L CB -0.330 41.762 42.059 0.055 0.000 0.890 8 L HN 0.288 nan 8.230 nan 0.000 0.431 9 c N -0.575 118.056 118.600 0.053 0.000 2.413 9 c HA -0.184 4.386 4.570 0.000 0.000 0.277 9 c C 3.066 177.209 174.090 0.088 0.000 1.265 9 c CA 1.497 57.846 56.329 0.034 0.000 1.752 9 c CB -0.909 41.566 42.510 -0.058 0.000 1.998 9 c HN 0.686 nan 8.230 nan 0.000 0.489 10 S N 0.212 115.936 115.700 0.041 0.000 2.440 10 S HA -0.171 4.299 4.470 0.000 0.000 0.238 10 S C 1.382 175.984 174.600 0.004 0.000 1.010 10 S CA 1.331 59.542 58.200 0.018 0.000 0.972 10 S CB -0.454 62.743 63.200 -0.005 0.000 0.774 10 S HN 0.748 nan 8.310 nan 0.000 0.501 11 E N -0.497 119.692 120.200 -0.019 0.000 2.511 11 E HA 0.032 4.382 4.350 0.000 0.000 0.196 11 E C -0.678 175.666 176.600 -0.426 0.000 1.066 11 E CA 0.355 56.620 56.400 -0.224 0.000 0.871 11 E CB 0.131 29.642 29.700 -0.315 0.000 0.863 11 E HN 0.545 nan 8.360 nan 0.000 0.520 12 Y N -1.030 119.281 120.300 0.020 0.000 2.562 12 Y HA 0.417 4.967 4.550 0.001 0.000 0.343 12 Y C 0.717 176.666 175.900 0.081 0.000 1.025 12 Y CA -0.923 57.221 58.100 0.073 0.000 1.082 12 Y CB 0.655 39.173 38.460 0.098 0.000 1.264 12 Y HN 0.007 nan 8.280 nan 0.000 0.478 13 H N 0.489 119.729 119.070 0.284 0.000 2.525 13 H HA 0.374 4.931 4.556 0.000 0.000 0.339 13 H C 0.358 175.853 175.328 0.279 0.000 1.109 13 H CA -0.374 55.799 56.048 0.208 0.000 1.352 13 H CB 0.281 30.137 29.762 0.156 0.000 1.461 13 H HN 0.834 nan 8.280 nan 0.000 0.533 14 N N 0.394 119.214 118.700 0.202 0.000 2.776 14 N HA -0.157 4.583 4.740 0.000 0.000 0.250 14 N C 0.218 175.877 175.510 0.247 0.000 1.112 14 N CA 1.386 54.570 53.050 0.224 0.000 0.733 14 N CB -1.719 36.921 38.487 0.255 0.000 1.097 14 N HN 1.148 nan 8.380 nan 0.000 0.558 15 T N -1.920 112.707 114.554 0.122 0.000 2.945 15 T HA 0.657 5.007 4.350 0.000 0.000 0.286 15 T C 0.076 174.765 174.700 -0.018 0.000 1.025 15 T CA -0.727 61.352 62.100 -0.035 0.000 1.039 15 T CB 2.941 71.706 68.868 -0.172 0.000 1.068 15 T HN 0.328 nan 8.240 nan 0.000 0.497 16 Q N 0.888 120.658 119.800 -0.050 0.000 2.435 16 Q HA 0.544 4.884 4.340 0.000 0.000 0.282 16 Q C -1.670 174.266 176.000 -0.106 0.000 1.020 16 Q CA -1.175 54.577 55.803 -0.086 0.000 0.820 16 Q CB 1.631 30.297 28.738 -0.121 0.000 1.436 16 Q HN 0.567 nan 8.270 nan 0.000 0.395 17 I N 2.415 122.899 120.570 -0.144 0.000 2.428 17 I HA 0.291 4.462 4.170 0.000 0.000 0.289 17 I C -0.813 175.186 176.117 -0.196 0.000 1.019 17 I CA -0.431 60.796 61.300 -0.122 0.000 1.351 17 I CB 0.478 38.417 38.000 -0.102 0.000 1.412 17 I HN 0.678 nan 8.210 nan 0.000 0.513 18 Y N 3.426 123.675 120.300 -0.086 0.000 2.335 18 Y HA 0.250 4.800 4.550 0.001 0.000 0.338 18 Y C 0.676 176.512 175.900 -0.106 0.000 0.977 18 Y CA -0.456 57.611 58.100 -0.056 0.000 1.114 18 Y CB 1.772 40.238 38.460 0.011 0.000 1.182 18 Y HN 0.414 nan 8.280 nan 0.000 0.463 19 T N 5.447 120.029 114.554 0.047 0.000 2.749 19 T HA 0.244 4.594 4.350 0.000 0.000 0.295 19 T C 0.874 175.554 174.700 -0.034 0.000 0.936 19 T CA -0.121 61.971 62.100 -0.014 0.000 1.060 19 T CB 0.470 69.324 68.868 -0.022 0.000 0.904 19 T HN 0.485 nan 8.240 nan 0.000 0.500 20 I N 1.910 122.406 120.570 -0.122 0.000 3.132 20 I HA 0.142 4.312 4.170 0.000 0.000 0.255 20 I C 0.943 176.972 176.117 -0.147 0.000 1.118 20 I CA 0.267 61.422 61.300 -0.242 0.000 1.463 20 I CB -0.754 36.897 38.000 -0.581 0.000 1.356 20 I HN 0.601 nan 8.210 nan 0.000 0.463 21 N N 3.006 121.645 118.700 -0.102 0.000 2.714 21 N HA -0.208 4.532 4.740 0.000 0.000 0.252 21 N C -0.490 175.017 175.510 -0.005 0.000 1.014 21 N CA 1.113 54.139 53.050 -0.039 0.000 0.735 21 N CB -0.859 37.614 38.487 -0.024 0.000 0.924 21 N HN 0.504 nan 8.380 nan 0.000 0.540 22 D N -0.358 120.051 120.400 0.015 0.000 2.609 22 D HA 0.251 4.891 4.640 0.000 0.000 0.239 22 D C -0.656 175.789 176.300 0.241 0.000 1.229 22 D CA -0.686 53.385 54.000 0.117 0.000 0.808 22 D CB 1.152 42.042 40.800 0.149 0.000 1.448 22 D HN 0.193 nan 8.370 nan 0.000 0.433 23 K N 1.184 121.715 120.400 0.217 0.000 2.219 23 K HA 0.393 4.713 4.320 0.000 0.000 0.258 23 K C 0.111 176.893 176.600 0.302 0.000 1.008 23 K CA -0.461 55.955 56.287 0.215 0.000 0.928 23 K CB 0.677 33.231 32.500 0.090 0.000 0.983 23 K HN 0.364 nan 8.250 nan 0.000 0.484 24 I N 2.821 123.494 120.570 0.172 0.000 2.618 24 I HA -0.113 4.057 4.170 0.000 0.000 0.284 24 I C 1.250 177.401 176.117 0.055 0.000 1.146 24 I CA -0.291 60.938 61.300 -0.118 0.000 1.425 24 I CB 0.630 38.621 38.000 -0.016 0.000 1.383 24 I HN 0.670 nan 8.210 nan 0.000 0.562 25 L N 6.165 127.339 121.223 -0.083 0.000 2.068 25 L HA 0.045 4.386 4.340 0.000 0.000 0.204 25 L C 0.976 177.898 176.870 0.087 0.000 1.076 25 L CA 1.382 56.250 54.840 0.048 0.000 0.753 25 L CB -0.060 42.005 42.059 0.011 0.000 0.910 25 L HN 0.768 nan 8.230 nan 0.000 0.439 26 S N -2.187 113.462 115.700 -0.084 0.000 2.569 26 S HA 0.465 4.935 4.470 0.000 0.000 0.280 26 S C -1.238 173.156 174.600 -0.344 0.000 1.111 26 S CA -0.616 57.460 58.200 -0.207 0.000 0.887 26 S CB 1.391 64.501 63.200 -0.150 0.000 1.095 26 S HN 0.174 nan 8.310 nan 0.000 0.476 27 Y N 1.274 121.147 120.300 -0.712 0.000 2.338 27 Y HA 0.632 5.182 4.550 0.000 0.000 0.333 27 Y C -0.949 174.746 175.900 -0.342 0.000 0.968 27 Y CA -0.162 57.614 58.100 -0.539 0.000 1.123 27 Y CB 1.972 40.003 38.460 -0.716 0.000 1.165 27 Y HN 0.857 nan 8.280 nan 0.000 0.452 28 T N 6.442 120.530 114.554 -0.776 0.000 2.841 28 T HA 0.357 4.707 4.350 0.000 0.000 0.283 28 T C -1.435 172.837 174.700 -0.715 0.000 1.000 28 T CA -0.789 60.966 62.100 -0.575 0.000 0.977 28 T CB 1.459 70.137 68.868 -0.317 0.000 0.979 28 T HN 0.695 nan 8.240 nan 0.000 0.446 29 E N 1.582 121.507 120.200 -0.459 0.000 2.275 29 E HA 0.552 4.902 4.350 0.000 0.000 0.270 29 E C -1.492 175.025 176.600 -0.139 0.000 0.882 29 E CA -0.575 55.645 56.400 -0.300 0.000 0.758 29 E CB 1.616 31.227 29.700 -0.148 0.000 1.195 29 E HN 0.528 nan 8.360 nan 0.000 0.419 30 S N 3.617 119.257 115.700 -0.099 0.000 2.538 30 S HA 0.334 4.804 4.470 0.000 0.000 0.288 30 S C 0.097 174.676 174.600 -0.035 0.000 1.108 30 S CA -0.710 57.453 58.200 -0.061 0.000 0.971 30 S CB 0.914 64.075 63.200 -0.065 0.000 1.041 30 S HN 0.545 nan 8.310 nan 0.000 0.483 31 L N 3.199 124.408 121.223 -0.022 0.000 2.640 31 L HA 0.678 5.018 4.340 0.000 0.000 0.230 31 L C 0.904 177.766 176.870 -0.013 0.000 1.123 31 L CA 0.030 54.863 54.840 -0.012 0.000 0.900 31 L CB -0.844 41.212 42.059 -0.004 0.000 1.146 31 L HN 0.573 nan 8.230 nan 0.000 0.484 32 A N 1.176 123.985 122.820 -0.018 0.000 2.492 32 A HA 0.567 4.888 4.320 0.000 0.000 0.254 32 A C 0.962 178.537 177.584 -0.016 0.000 1.091 32 A CA 0.241 52.268 52.037 -0.017 0.000 0.768 32 A CB -0.603 18.384 19.000 -0.021 0.000 1.028 32 A HN 0.434 nan 8.150 nan 0.000 0.498 33 G N 0.709 109.501 108.800 -0.013 0.000 2.569 33 G HA2 0.652 4.613 3.960 0.000 0.000 0.249 33 G HA3 0.652 4.613 3.960 0.000 0.000 0.249 33 G C 0.458 175.350 174.900 -0.013 0.000 1.216 33 G CA 0.528 45.621 45.100 -0.012 0.000 0.845 33 G HN 2.108 nan 8.290 nan 0.000 0.568 37 M N 1.185 120.763 119.600 -0.037 0.000 2.235 37 M HA 0.724 5.204 4.480 0.000 0.000 0.351 37 M C 0.166 176.418 176.300 -0.080 0.000 1.178 37 M CA -0.041 55.230 55.300 -0.049 0.000 1.143 37 M CB 1.415 33.979 32.600 -0.059 0.000 1.530 37 M HN 0.737 nan 8.290 nan 0.000 0.461 38 A N 5.813 128.588 122.820 -0.075 0.000 2.343 38 A HA 0.819 5.139 4.320 0.000 0.000 0.316 38 A C -1.135 176.370 177.584 -0.131 0.000 1.104 38 A CA -0.663 51.287 52.037 -0.145 0.000 0.768 38 A CB 0.730 19.692 19.000 -0.064 0.000 1.213 38 A HN 0.850 nan 8.150 nan 0.000 0.456 39 I N 3.288 123.719 120.570 -0.231 0.000 2.533 39 I HA 0.493 4.663 4.170 0.000 0.000 0.290 39 I C -0.493 175.511 176.117 -0.187 0.000 1.056 39 I CA -0.570 60.637 61.300 -0.155 0.000 1.057 39 I CB 2.015 39.925 38.000 -0.151 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.220 122.749 120.570 -0.069 0.000 2.740 40 I HA 0.843 5.013 4.170 0.000 0.000 0.303 40 I C -0.261 175.772 176.117 -0.139 0.000 1.044 40 I CA -0.344 60.890 61.300 -0.110 0.000 1.064 40 I CB 2.338 40.306 38.000 -0.054 0.000 1.249 40 I HN 0.599 nan 8.210 nan 0.000 0.433 41 T N 0.696 115.086 114.554 -0.274 0.000 2.916 41 T HA 0.732 5.083 4.350 0.000 0.000 0.292 41 T C -0.933 173.499 174.700 -0.446 0.000 1.064 41 T CA -0.562 61.400 62.100 -0.230 0.000 1.011 41 T CB 1.750 70.538 68.868 -0.132 0.000 1.152 41 T HN 0.493 nan 8.240 nan 0.000 0.510 42 F N 0.311 120.283 119.950 0.038 0.000 2.593 42 F HA 0.498 5.026 4.527 0.000 0.000 0.320 42 F C 1.614 177.432 175.800 0.030 0.000 1.060 42 F CA -1.378 56.659 58.000 0.063 0.000 0.940 42 F CB 2.320 41.377 39.000 0.094 0.000 1.268 42 F HN 0.801 nan 8.300 nan 0.000 0.475 43 K N -0.260 120.281 120.400 0.235 0.000 2.280 43 K HA -0.171 4.149 4.320 0.000 0.000 0.202 43 K C 0.958 177.625 176.600 0.112 0.000 1.047 43 K CA 1.793 58.159 56.287 0.133 0.000 0.942 43 K CB -0.424 32.141 32.500 0.109 0.000 0.739 43 K HN 0.624 nan 8.250 nan 0.000 0.457 44 N N 0.994 119.779 118.700 0.141 0.000 2.573 44 N HA -0.057 4.683 4.740 0.000 0.000 0.187 44 N C 1.118 176.665 175.510 0.063 0.000 1.107 44 N CA 1.222 54.325 53.050 0.089 0.000 0.918 44 N CB 0.083 38.616 38.487 0.076 0.000 0.966 44 N HN 0.513 nan 8.380 nan 0.000 0.448 45 G N -1.942 106.898 108.800 0.066 0.000 2.159 45 G HA2 -0.105 3.855 3.960 0.000 0.000 0.227 45 G HA3 -0.105 3.855 3.960 0.000 0.000 0.227 45 G C 0.108 174.977 174.900 -0.052 0.000 0.986 45 G CA 0.078 45.183 45.100 0.009 0.000 0.651 45 G HN 0.790 nan 8.290 nan 0.000 0.523 46 A N 0.131 122.926 122.820 -0.042 0.000 2.388 46 A HA 0.743 5.063 4.320 0.000 0.000 0.257 46 A C 0.451 177.819 177.584 -0.360 0.000 1.095 46 A CA 1.007 52.876 52.037 -0.280 0.000 0.791 46 A CB 0.645 19.497 19.000 -0.246 0.000 1.029 46 A HN 0.770 nan 8.150 nan 0.000 0.489 47 T N 2.385 116.536 114.554 -0.672 0.000 2.841 47 T HA 0.636 4.986 4.350 0.000 0.000 0.285 47 T C -1.073 173.160 174.700 -0.778 0.000 0.991 47 T CA 0.077 61.879 62.100 -0.497 0.000 0.966 47 T CB 0.361 69.065 68.868 -0.273 0.000 0.962 47 T HN 0.378 nan 8.240 nan 0.000 0.438 48 F N 1.750 121.695 119.950 -0.007 0.000 2.577 48 F HA 0.606 5.133 4.527 0.000 0.000 0.318 48 F C 0.271 176.069 175.800 -0.003 0.000 1.065 48 F CA -1.125 56.879 58.000 0.007 0.000 0.929 48 F CB 1.944 40.973 39.000 0.049 0.000 1.237 48 F HN 0.488 nan 8.300 nan 0.000 0.468 49 Q N -0.025 119.908 119.800 0.222 0.000 2.416 49 Q HA 0.863 5.203 4.340 0.000 0.000 0.279 49 Q C -1.972 174.111 176.000 0.138 0.000 1.101 49 Q CA -1.138 54.737 55.803 0.121 0.000 0.830 49 Q CB 2.480 31.259 28.738 0.068 0.000 1.402 49 Q HN 0.424 nan 8.270 nan 0.000 0.445 50 V N 1.579 121.547 119.914 0.090 0.000 2.357 50 V HA 0.258 4.378 4.120 0.000 0.000 0.284 50 V C -0.452 175.682 176.094 0.068 0.000 1.018 50 V CA -0.634 61.723 62.300 0.096 0.000 0.841 50 V CB 1.172 33.044 31.823 0.083 0.000 0.991 50 V HN 0.763 nan 8.190 nan 0.000 0.437 51 E N 2.889 123.136 120.200 0.078 0.000 2.354 51 E HA 0.531 4.881 4.350 0.000 0.000 0.269 51 E C 0.116 176.728 176.600 0.021 0.000 1.036 51 E CA -0.221 56.199 56.400 0.034 0.000 0.876 51 E CB 1.590 31.295 29.700 0.008 0.000 1.009 51 E HN 0.707 nan 8.360 nan 0.000 0.416 60 S N 0.986 116.702 115.700 0.027 0.000 2.374 60 S HA -0.191 4.279 4.470 0.000 0.000 0.227 60 S C 1.540 176.162 174.600 0.036 0.000 1.037 60 S CA 1.662 59.881 58.200 0.031 0.000 1.024 60 S CB 0.095 63.317 63.200 0.037 0.000 0.861 60 S HN 0.459 nan 8.310 nan 0.000 0.456 61 Q N -0.022 119.802 119.800 0.039 0.000 2.172 61 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 61 Q C 2.655 178.677 176.000 0.037 0.000 0.964 61 Q CA 1.498 57.328 55.803 0.044 0.000 0.855 61 Q CB -0.259 28.507 28.738 0.047 0.000 0.918 61 Q HN 0.654 nan 8.270 nan 0.000 0.444 62 K N 1.097 121.514 120.400 0.027 0.000 2.097 62 K HA -0.167 4.153 4.320 0.000 0.000 0.206 62 K C 2.034 178.650 176.600 0.026 0.000 1.049 62 K CA 1.914 58.215 56.287 0.024 0.000 0.933 62 K CB -1.196 31.314 32.500 0.017 0.000 0.717 62 K HN 0.330 nan 8.250 nan 0.000 0.442 63 K N 0.381 120.796 120.400 0.026 0.000 2.155 63 K HA 0.428 4.748 4.320 0.000 0.000 0.203 63 K C 2.623 179.241 176.600 0.030 0.000 1.052 63 K CA 1.451 57.753 56.287 0.026 0.000 0.948 63 K CB -0.944 31.569 32.500 0.023 0.000 0.728 63 K HN 0.711 nan 8.250 nan 0.000 0.448 64 A N 0.889 123.730 122.820 0.034 0.000 1.930 64 A HA 0.071 4.391 4.320 0.000 0.000 0.217 64 A C 2.401 180.011 177.584 0.043 0.000 1.175 64 A CA 1.366 53.426 52.037 0.037 0.000 0.627 64 A CB -0.315 18.710 19.000 0.042 0.000 0.815 64 A HN 0.480 nan 8.150 nan 0.000 0.443 65 I N -0.138 120.461 120.570 0.048 0.000 2.179 65 I HA -0.236 3.934 4.170 0.000 0.000 0.242 65 I C 3.085 179.231 176.117 0.049 0.000 1.088 65 I CA 1.637 62.969 61.300 0.053 0.000 1.357 65 I CB -0.629 37.400 38.000 0.049 0.000 1.051 65 I HN 0.527 nan 8.210 nan 0.000 0.409 66 E N 1.337 121.562 120.200 0.040 0.000 2.077 66 E HA -0.291 4.059 4.350 0.000 0.000 0.193 66 E C 2.236 178.860 176.600 0.041 0.000 0.989 66 E CA 1.616 58.040 56.400 0.039 0.000 0.800 66 E CB -0.801 28.918 29.700 0.031 0.000 0.746 66 E HN 0.515 nan 8.360 nan 0.000 0.452 67 R N -1.024 119.497 120.500 0.035 0.000 2.083 67 R HA -0.141 4.199 4.340 0.000 0.000 0.237 67 R C 2.475 178.797 176.300 0.037 0.000 1.137 67 R CA 2.131 58.249 56.100 0.031 0.000 0.951 67 R CB -0.346 29.970 30.300 0.026 0.000 0.851 67 R HN 0.434 nan 8.270 nan 0.000 0.434 68 M N 1.188 120.814 119.600 0.043 0.000 2.108 68 M HA -0.129 4.351 4.480 0.000 0.000 0.261 68 M C 1.655 177.998 176.300 0.072 0.000 1.066 68 M CA 1.877 57.207 55.300 0.050 0.000 1.107 68 M CB -0.020 32.611 32.600 0.052 0.000 1.356 68 M HN 0.019 nan 8.290 nan 0.000 0.406 69 K N -0.077 120.373 120.400 0.083 0.000 2.097 69 K HA -0.128 4.192 4.320 0.000 0.000 0.205 69 K C 1.626 178.290 176.600 0.108 0.000 1.050 69 K CA 1.538 57.899 56.287 0.124 0.000 0.938 69 K CB -0.288 32.281 32.500 0.115 0.000 0.718 69 K HN 0.358 nan 8.250 nan 0.000 0.442 70 D N -0.022 120.414 120.400 0.060 0.000 2.097 70 D HA -0.126 4.515 4.640 0.000 0.000 0.195 70 D C 1.828 178.131 176.300 0.005 0.000 0.989 70 D CA 1.383 55.397 54.000 0.024 0.000 0.827 70 D CB -0.449 40.362 40.800 0.018 0.000 0.966 70 D HN 0.124 nan 8.370 nan 0.000 0.456 71 T N 1.288 115.856 114.554 0.023 0.000 2.708 71 T HA -0.080 4.270 4.350 0.000 0.000 0.266 71 T C 2.226 176.941 174.700 0.025 0.000 1.037 71 T CA 0.584 62.696 62.100 0.019 0.000 1.146 71 T CB -0.327 68.557 68.868 0.026 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 L N 0.513 121.772 121.223 0.060 0.000 2.012 72 L HA -0.130 4.210 4.340 0.000 0.000 0.210 72 L C 2.888 179.744 176.870 -0.024 0.000 1.073 72 L CA 1.533 56.432 54.840 0.098 0.000 0.748 72 L CB -0.542 41.645 42.059 0.213 0.000 0.891 72 L HN 0.199 nan 8.230 nan 0.000 0.431 73 R N 0.332 120.699 120.500 -0.221 0.000 2.073 73 R HA -0.214 4.126 4.340 0.000 0.000 0.234 73 R C 2.327 178.483 176.300 -0.240 0.000 1.134 73 R CA 1.795 57.522 56.100 -0.622 0.000 0.952 73 R CB -0.291 29.667 30.300 -0.569 0.000 0.850 73 R HN 0.189 nan 8.270 nan 0.000 0.433 74 I N 1.124 121.620 120.570 -0.122 0.000 2.315 74 I HA -0.126 4.044 4.170 0.000 0.000 0.248 74 I C 2.140 178.230 176.117 -0.045 0.000 1.117 74 I CA 1.466 62.724 61.300 -0.069 0.000 1.404 74 I CB -0.387 37.586 38.000 -0.046 0.000 1.071 74 I HN 0.309 nan 8.210 nan 0.000 0.419 75 A N -0.196 122.616 122.820 -0.014 0.000 1.892 75 A HA -0.330 3.990 4.320 0.000 0.000 0.218 75 A C 2.412 179.999 177.584 0.005 0.000 1.188 75 A CA 2.221 54.266 52.037 0.012 0.000 0.631 75 A CB -1.479 17.556 19.000 0.058 0.000 0.822 75 A HN 0.615 nan 8.150 nan 0.000 0.447 76 Y N 0.468 120.721 120.300 -0.078 0.000 2.128 76 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 76 Y C 1.942 177.799 175.900 -0.072 0.000 1.154 76 Y CA 2.044 60.098 58.100 -0.076 0.000 1.149 76 Y CB -0.385 38.007 38.460 -0.113 0.000 0.976 76 Y HN 0.210 nan 8.280 nan 0.000 0.505 77 L N -0.435 120.633 121.223 -0.258 0.000 2.156 77 L HA -0.138 4.203 4.340 0.000 0.000 0.208 77 L C 2.315 179.044 176.870 -0.236 0.000 1.095 77 L CA 1.720 56.387 54.840 -0.288 0.000 0.770 77 L CB -0.783 41.214 42.059 -0.103 0.000 0.914 77 L HN 0.396 nan 8.230 nan 0.000 0.439 78 T N -4.362 110.096 114.554 -0.161 0.000 3.129 78 T HA 0.033 4.384 4.350 0.000 0.000 0.251 78 T C 0.671 175.300 174.700 -0.118 0.000 1.117 78 T CA -0.067 61.966 62.100 -0.113 0.000 1.034 78 T CB -0.078 68.750 68.868 -0.067 0.000 0.968 78 T HN 0.377 nan 8.240 nan 0.000 0.526 79 E N 0.272 120.370 120.200 -0.170 0.000 2.586 79 E HA -0.178 4.172 4.350 0.000 0.000 0.259 79 E C 0.250 176.824 176.600 -0.043 0.000 1.107 79 E CA 0.028 56.353 56.400 -0.125 0.000 0.754 79 E CB -2.086 27.542 29.700 -0.120 0.000 1.335 79 E HN 0.849 nan 8.360 nan 0.000 0.411 80 A N 1.412 124.217 122.820 -0.024 0.000 2.477 80 A HA 0.170 4.490 4.320 0.000 0.000 0.246 80 A C 0.477 178.087 177.584 0.045 0.000 1.078 80 A CA 0.130 52.172 52.037 0.008 0.000 0.770 80 A CB 0.458 19.464 19.000 0.010 0.000 1.011 80 A HN 0.226 nan 8.150 nan 0.000 0.494 81 K N 2.504 122.928 120.400 0.041 0.000 2.412 81 K HA 0.278 4.598 4.320 0.000 0.000 0.284 81 K C -0.696 175.942 176.600 0.064 0.000 1.046 81 K CA -0.120 56.202 56.287 0.059 0.000 0.999 81 K CB 0.151 32.671 32.500 0.034 0.000 0.941 81 K HN 0.441 nan 8.250 nan 0.000 0.474 82 V N 5.173 125.150 119.914 0.104 0.000 2.432 82 V HA 0.006 4.127 4.120 0.000 0.000 0.271 82 V C 1.337 177.424 176.094 -0.012 0.000 1.046 82 V CA -0.052 62.292 62.300 0.073 0.000 0.945 82 V CB 1.145 33.074 31.823 0.176 0.000 0.992 82 V HN 0.945 nan 8.190 nan 0.000 0.471 83 E N 4.593 124.778 120.200 -0.025 0.000 2.024 83 E HA 0.055 4.405 4.350 0.000 0.000 0.190 83 E C 0.342 176.897 176.600 -0.075 0.000 0.974 83 E CA 0.789 57.164 56.400 -0.042 0.000 0.810 83 E CB 0.422 30.104 29.700 -0.029 0.000 0.775 83 E HN 0.655 nan 8.360 nan 0.000 0.453 84 K N -0.175 120.178 120.400 -0.078 0.000 2.482 84 K HA 0.520 4.840 4.320 0.000 0.000 0.257 84 K C -1.222 175.302 176.600 -0.127 0.000 0.969 84 K CA -0.621 55.608 56.287 -0.096 0.000 0.842 84 K CB 2.281 34.738 32.500 -0.072 0.000 1.359 84 K HN 0.002 nan 8.250 nan 0.000 0.441 85 L N 0.732 121.856 121.223 -0.165 0.000 2.370 85 L HA 0.533 4.873 4.340 0.000 0.000 0.266 85 L C -0.975 175.788 176.870 -0.180 0.000 1.002 85 L CA -1.066 53.638 54.840 -0.227 0.000 0.818 85 L CB 2.074 43.854 42.059 -0.465 0.000 1.325 85 L HN 0.666 nan 8.230 nan 0.000 0.418 86 c N 4.128 122.604 118.600 -0.206 0.000 2.281 86 c HA 0.821 5.392 4.570 0.000 0.000 0.325 86 c C -0.152 173.755 174.090 -0.305 0.000 1.282 86 c CA -0.424 55.769 56.329 -0.226 0.000 1.640 86 c CB 0.155 42.515 42.510 -0.250 0.000 2.288 86 c HN 0.601 nan 8.230 nan 0.000 0.507 87 V N 4.371 124.151 119.914 -0.224 0.000 2.876 87 V HA 0.675 4.795 4.120 0.000 0.000 0.312 87 V C -0.823 175.193 176.094 -0.131 0.000 1.085 87 V CA -0.860 61.350 62.300 -0.150 0.000 0.945 87 V CB 1.630 33.516 31.823 0.104 0.000 1.017 87 V HN 0.918 nan 8.190 nan 0.000 0.428 88 W N 4.096 125.435 121.300 0.066 0.000 2.356 88 W HA 0.291 4.951 4.660 0.000 0.000 0.311 88 W C 0.626 177.211 176.519 0.111 0.000 1.328 88 W CA -0.036 57.352 57.345 0.070 0.000 1.251 88 W CB 0.939 30.424 29.460 0.041 0.000 1.280 88 W HN 1.018 nan 8.180 nan 0.000 0.524 89 N N 1.581 120.462 118.700 0.301 0.000 2.268 89 N HA -0.140 4.601 4.740 0.000 0.000 0.204 89 N C 0.258 175.881 175.510 0.189 0.000 1.124 89 N CA 0.021 53.217 53.050 0.243 0.000 0.838 89 N CB -0.549 38.066 38.487 0.213 0.000 0.994 89 N HN 0.268 nan 8.380 nan 0.000 0.489 90 N N 0.246 119.063 118.700 0.196 0.000 2.279 90 N HA 0.067 4.807 4.740 0.000 0.000 0.226 90 N C -0.607 174.962 175.510 0.098 0.000 1.126 90 N CA -0.062 53.064 53.050 0.127 0.000 0.846 90 N CB 0.366 38.918 38.487 0.109 0.000 1.050 90 N HN 0.007 nan 8.380 nan 0.000 0.502 91 K N -0.183 120.291 120.400 0.123 0.000 2.477 91 K HA 0.463 4.783 4.320 0.000 0.000 0.255 91 K C -1.025 175.626 176.600 0.085 0.000 0.952 91 K CA -0.394 55.947 56.287 0.090 0.000 0.826 91 K CB 2.054 34.616 32.500 0.104 0.000 1.331 91 K HN -0.066 nan 8.250 nan 0.000 0.437 92 T N 2.854 117.438 114.554 0.049 0.000 2.890 92 T HA 0.388 4.738 4.350 0.000 0.000 0.295 92 T C -2.421 172.284 174.700 0.009 0.000 0.993 92 T CA -1.271 60.844 62.100 0.025 0.000 0.979 92 T CB 1.583 70.458 68.868 0.012 0.000 0.967 92 T HN 0.266 nan 8.240 nan 0.000 0.441 93 P HA 0.224 nan 4.420 nan 0.000 0.271 93 P C -0.023 177.318 177.300 0.069 0.000 1.233 93 P CA -0.663 62.428 63.100 -0.015 0.000 0.789 93 P CB 0.443 32.112 31.700 -0.052 0.000 0.951 94 N N -0.221 118.539 118.700 0.101 0.000 2.407 94 N HA 0.063 4.803 4.740 0.000 0.000 0.250 94 N C 0.006 175.714 175.510 0.330 0.000 1.236 94 N CA 0.413 53.617 53.050 0.256 0.000 0.879 94 N CB -0.124 38.579 38.487 0.361 0.000 1.088 94 N HN 0.239 nan 8.380 nan 0.000 0.450 95 S N 1.724 117.625 115.700 0.335 0.000 2.442 95 S HA 0.449 4.919 4.470 0.000 0.000 0.297 95 S C 0.058 174.854 174.600 0.327 0.000 1.131 95 S CA -0.829 57.580 58.200 0.347 0.000 1.092 95 S CB 0.072 63.512 63.200 0.399 0.000 0.998 95 S HN 0.356 nan 8.310 nan 0.000 0.478 96 I N 4.996 125.686 120.570 0.201 0.000 2.517 96 I HA 0.179 4.350 4.170 0.000 0.000 0.285 96 I C 1.203 177.299 176.117 -0.035 0.000 1.106 96 I CA -0.198 61.113 61.300 0.019 0.000 1.402 96 I CB 1.046 39.043 38.000 -0.004 0.000 1.399 96 I HN 0.859 nan 8.210 nan 0.000 0.535 97 A N 5.562 128.159 122.820 -0.371 0.000 1.924 97 A HA 0.653 4.973 4.320 0.000 0.000 0.211 97 A C 0.933 178.325 177.584 -0.319 0.000 1.198 97 A CA 0.875 52.552 52.037 -0.601 0.000 0.657 97 A CB 0.181 18.387 19.000 -1.323 0.000 0.852 97 A HN 0.726 nan 8.150 nan 0.000 0.454 98 A N -1.247 121.414 122.820 -0.266 0.000 2.594 98 A HA 0.718 5.039 4.320 0.000 0.000 0.291 98 A C -1.188 176.315 177.584 -0.133 0.000 1.105 98 A CA -0.318 51.622 52.037 -0.163 0.000 0.694 98 A CB 0.842 19.750 19.000 -0.154 0.000 1.291 98 A HN 0.695 nan 8.150 nan 0.000 0.410 99 I N 0.707 121.226 120.570 -0.084 0.000 2.730 99 I HA 0.689 4.859 4.170 0.000 0.000 0.298 99 I C -0.350 175.739 176.117 -0.046 0.000 1.089 99 I CA -0.328 60.932 61.300 -0.067 0.000 1.041 99 I CB 2.293 40.276 38.000 -0.028 0.000 1.235 99 I HN 0.869 nan 8.210 nan 0.000 0.423 100 S N 7.099 122.773 115.700 -0.044 0.000 2.513 100 S HA 0.755 5.225 4.470 0.000 0.000 0.299 100 S C -0.862 173.728 174.600 -0.016 0.000 1.087 100 S CA -0.869 57.313 58.200 -0.029 0.000 1.012 100 S CB 1.897 65.076 63.200 -0.035 0.000 1.044 100 S HN 0.627 nan 8.310 nan 0.000 0.485 101 M N 2.300 121.896 119.600 -0.006 0.000 2.326 101 M HA 0.741 5.221 4.480 0.000 0.000 0.306 101 M C -0.399 175.900 176.300 -0.001 0.000 1.054 101 M CA -0.492 54.810 55.300 0.004 0.000 0.922 101 M CB 2.262 34.870 32.600 0.013 0.000 1.632 101 M HN 1.020 nan 8.290 nan 0.000 0.436 102 A N 0.000 122.820 122.820 -0.000 0.000 2.254 102 A HA 0.000 4.320 4.320 0.000 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486