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 1kyo_1_H DATA FIRST_RESID 2 DATA SEQUENCE GPPSGKTYMG WWGHMGGPKQ KGITSYAVSP YAQKPLQGIF HNAVFNSFRR DATA SEQUENCE FKSQFLYVLI PAGIYWYWWK NGNEYNEFLY SKAGREELER VNV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 P HA 0.686 nan 4.420 nan 0.000 0.279 3 P C -2.407 174.875 177.300 -0.029 0.000 1.282 3 P CA -0.886 62.200 63.100 -0.025 0.000 0.788 3 P CB 0.554 32.241 31.700 -0.021 0.000 1.139 4 P HA 0.271 nan 4.420 nan 0.000 0.286 4 P C -0.591 176.691 177.300 -0.030 0.000 1.261 4 P CA -0.311 62.770 63.100 -0.031 0.000 0.821 4 P CB 1.540 33.223 31.700 -0.030 0.000 1.013 5 S N 0.132 115.813 115.700 -0.032 0.000 2.747 5 S HA 0.680 5.150 4.470 -0.001 0.000 0.300 5 S C 0.372 174.951 174.600 -0.034 0.000 1.121 5 S CA -0.471 57.710 58.200 -0.031 0.000 0.995 5 S CB 0.728 63.909 63.200 -0.031 0.000 1.113 5 S HN 0.673 nan 8.310 nan 0.000 0.547 6 G N 1.774 110.553 108.800 -0.035 0.000 2.491 6 G HA2 0.219 4.178 3.960 -0.001 0.000 0.238 6 G HA3 0.219 4.178 3.960 -0.001 0.000 0.238 6 G C -0.241 174.621 174.900 -0.063 0.000 1.277 6 G CA -0.205 44.868 45.100 -0.045 0.000 0.851 6 G HN 0.590 nan 8.290 nan 0.000 0.573 7 K N 0.222 120.572 120.400 -0.084 0.000 2.382 7 K HA 0.207 4.526 4.320 -0.001 0.000 0.275 7 K C 1.039 177.522 176.600 -0.195 0.000 1.009 7 K CA 0.168 56.381 56.287 -0.123 0.000 0.970 7 K CB 0.901 33.321 32.500 -0.135 0.000 0.934 7 K HN 0.754 nan 8.250 nan 0.000 0.479 8 T N -1.147 113.280 114.554 -0.211 0.000 2.678 8 T HA 0.384 4.734 4.350 -0.001 0.000 0.260 8 T C 0.503 174.944 174.700 -0.433 0.000 0.932 8 T CA -0.416 61.528 62.100 -0.260 0.000 1.043 8 T CB 0.241 69.064 68.868 -0.076 0.000 1.413 8 T HN 0.491 nan 8.240 nan 0.000 0.568 9 Y N 0.034 120.335 120.300 0.002 0.000 2.696 9 Y HA 0.588 5.138 4.550 -0.001 0.000 0.260 9 Y C 0.331 176.220 175.900 -0.017 0.000 1.165 9 Y CA -0.720 57.376 58.100 -0.006 0.000 1.189 9 Y CB 0.533 38.987 38.460 -0.010 0.000 1.180 9 Y HN 0.470 nan 8.280 nan 0.000 0.538 10 M N -0.373 119.263 119.600 0.060 0.000 2.325 10 M HA 0.552 5.031 4.480 -0.001 0.000 0.285 10 M C -0.530 175.774 176.300 0.008 0.000 1.119 10 M CA -0.386 54.924 55.300 0.016 0.000 0.959 10 M CB 1.207 33.813 32.600 0.011 0.000 1.737 10 M HN 0.185 nan 8.290 nan 0.000 0.486 11 G N 3.400 112.172 108.800 -0.046 0.000 3.434 11 G HA2 0.485 4.444 3.960 -0.001 0.000 0.192 11 G HA3 0.485 4.444 3.960 -0.001 0.000 0.192 11 G C -1.313 173.548 174.900 -0.066 0.000 1.704 11 G CA -0.248 44.816 45.100 -0.059 0.000 0.936 11 G HN 0.733 nan 8.290 nan 0.000 0.623 12 W N -1.445 119.415 121.300 -0.734 0.000 2.989 12 W HA 0.322 4.982 4.660 -0.000 0.000 0.344 12 W C -1.213 174.920 176.519 -0.644 0.000 1.233 12 W CA -1.518 55.441 57.345 -0.643 0.000 1.187 12 W CB 0.503 29.766 29.460 -0.328 0.000 1.443 12 W HN 0.423 nan 8.180 nan 0.000 0.573 13 W N 2.671 123.784 121.300 -0.312 0.000 2.550 13 W HA 0.247 4.907 4.660 -0.001 0.000 0.339 13 W C 1.392 177.915 176.519 0.008 0.000 1.174 13 W CA 2.624 59.870 57.345 -0.166 0.000 1.243 13 W CB -0.555 28.815 29.460 -0.150 0.000 1.172 13 W HN 0.726 nan 8.180 nan 0.000 0.566 14 G N 1.767 110.702 108.800 0.226 0.000 2.284 14 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.230 14 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.230 14 G C 0.062 175.103 174.900 0.235 0.000 1.021 14 G CA 0.370 45.611 45.100 0.236 0.000 0.619 14 G HN 1.250 nan 8.290 nan 0.000 0.510 15 H N -3.225 115.904 119.070 0.098 0.000 3.038 15 H HA 0.654 5.209 4.556 -0.001 0.000 0.223 15 H C 1.290 176.637 175.328 0.032 0.000 1.400 15 H CA 0.140 56.225 56.048 0.061 0.000 1.153 15 H CB -0.112 29.690 29.762 0.067 0.000 2.234 15 H HN 0.109 nan 8.280 nan 0.000 0.541 16 M N 1.482 120.979 119.600 -0.171 0.000 2.435 16 M HA 0.132 4.611 4.480 -0.001 0.000 0.262 16 M C 1.657 177.907 176.300 -0.083 0.000 1.065 16 M CA 1.820 56.994 55.300 -0.210 0.000 1.076 16 M CB -0.300 32.159 32.600 -0.236 0.000 1.403 16 M HN 0.886 nan 8.290 nan 0.000 0.454 17 G N -0.309 108.485 108.800 -0.010 0.000 2.204 17 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.244 17 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.244 17 G C 0.237 175.149 174.900 0.020 0.000 1.062 17 G CA -0.023 45.092 45.100 0.025 0.000 0.798 17 G HN 0.878 nan 8.290 nan 0.000 0.496 18 G N -0.517 108.287 108.800 0.007 0.000 2.671 18 G HA2 0.822 4.782 3.960 -0.001 0.000 0.275 18 G HA3 0.822 4.782 3.960 -0.001 0.000 0.275 18 G C -1.889 173.021 174.900 0.017 0.000 1.368 18 G CA -0.718 44.386 45.100 0.007 0.000 1.044 18 G HN 0.325 nan 8.290 nan 0.000 0.543 19 P HA 0.317 nan 4.420 nan 0.000 0.281 19 P C -0.677 176.633 177.300 0.017 0.000 1.249 19 P CA -0.711 62.399 63.100 0.017 0.000 0.810 19 P CB 0.740 32.448 31.700 0.013 0.000 1.008 20 K N 2.276 122.687 120.400 0.018 0.000 2.453 20 K HA 0.028 4.348 4.320 -0.001 0.000 0.280 20 K C 0.131 176.740 176.600 0.015 0.000 1.045 20 K CA 0.461 56.759 56.287 0.019 0.000 1.059 20 K CB 0.123 32.633 32.500 0.018 0.000 0.901 20 K HN 0.508 nan 8.250 nan 0.000 0.475 21 Q N 2.271 122.080 119.800 0.015 0.000 2.257 21 Q HA 0.292 4.632 4.340 -0.001 0.000 0.255 21 Q C -0.352 175.654 176.000 0.011 0.000 0.920 21 Q CA -0.206 55.604 55.803 0.012 0.000 0.927 21 Q CB 1.785 30.530 28.738 0.011 0.000 1.229 21 Q HN 0.321 nan 8.270 nan 0.000 0.433 22 K N 0.394 120.800 120.400 0.010 0.000 2.543 22 K HA 0.432 4.752 4.320 -0.001 0.000 0.255 22 K C -0.072 176.534 176.600 0.010 0.000 0.934 22 K CA 0.241 56.533 56.287 0.009 0.000 0.810 22 K CB 1.465 33.971 32.500 0.010 0.000 1.315 22 K HN 0.703 nan 8.250 nan 0.000 0.433 23 G N 2.731 111.537 108.800 0.009 0.000 2.317 23 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.227 23 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.227 23 G C -0.151 174.760 174.900 0.018 0.000 1.042 23 G CA 0.131 45.240 45.100 0.014 0.000 0.623 23 G HN 0.464 nan 8.290 nan 0.000 0.509 24 I N 2.893 123.472 120.570 0.014 0.000 2.556 24 I HA 0.473 4.642 4.170 -0.001 0.000 0.284 24 I C 0.452 176.572 176.117 0.004 0.000 1.114 24 I CA 0.649 61.959 61.300 0.018 0.000 1.418 24 I CB 1.420 39.428 38.000 0.014 0.000 1.394 24 I HN 0.130 nan 8.210 nan 0.000 0.552 25 T N 4.316 118.880 114.554 0.017 0.000 2.848 25 T HA 0.585 4.935 4.350 -0.001 0.000 0.285 25 T C -0.369 174.305 174.700 -0.043 0.000 0.995 25 T CA -0.911 61.161 62.100 -0.047 0.000 0.970 25 T CB 1.456 70.311 68.868 -0.022 0.000 0.976 25 T HN 0.639 nan 8.240 nan 0.000 0.441 26 S N 2.247 117.844 115.700 -0.172 0.000 2.503 26 S HA 0.809 5.278 4.470 -0.001 0.000 0.301 26 S C -1.528 172.909 174.600 -0.271 0.000 1.087 26 S CA -0.765 57.387 58.200 -0.080 0.000 1.042 26 S CB 0.926 64.110 63.200 -0.027 0.000 1.043 26 S HN 0.566 nan 8.310 nan 0.000 0.489 27 Y N 0.508 120.807 120.300 -0.002 0.000 2.499 27 Y HA 0.838 5.388 4.550 -0.001 0.000 0.347 27 Y C 0.372 176.269 175.900 -0.004 0.000 0.987 27 Y CA -0.593 57.505 58.100 -0.003 0.000 1.044 27 Y CB 2.258 40.717 38.460 -0.003 0.000 1.245 27 Y HN 1.177 nan 8.280 nan 0.000 0.461 28 A N 1.096 123.995 122.820 0.132 0.000 2.609 28 A HA 0.892 5.211 4.320 -0.001 0.000 0.291 28 A C -1.939 175.682 177.584 0.063 0.000 1.096 28 A CA -0.716 51.367 52.037 0.076 0.000 0.684 28 A CB 1.284 20.306 19.000 0.037 0.000 1.282 28 A HN 0.471 nan 8.150 nan 0.000 0.412 29 V N 0.067 120.008 119.914 0.045 0.000 3.001 29 V HA 0.678 4.798 4.120 -0.001 0.000 0.314 29 V C 0.622 176.741 176.094 0.042 0.000 1.099 29 V CA -0.524 61.801 62.300 0.041 0.000 0.989 29 V CB 2.114 33.958 31.823 0.035 0.000 1.040 29 V HN 1.084 nan 8.190 nan 0.000 0.434 30 S N 2.656 118.390 115.700 0.055 0.000 2.528 30 S HA 0.254 4.723 4.470 -0.001 0.000 0.277 30 S C -1.633 173.027 174.600 0.099 0.000 1.297 30 S CA -0.873 57.384 58.200 0.094 0.000 1.052 30 S CB 1.169 64.438 63.200 0.115 0.000 0.917 30 S HN 0.569 nan 8.310 nan 0.000 0.492 31 P HA -0.050 nan 4.420 nan 0.000 0.220 31 P C 0.333 177.606 177.300 -0.044 0.000 1.148 31 P CA 1.082 64.173 63.100 -0.015 0.000 0.803 31 P CB -0.007 31.644 31.700 -0.082 0.000 0.782 32 Y N -0.246 120.045 120.300 -0.016 0.000 2.242 32 Y HA -0.030 4.519 4.550 -0.001 0.000 0.291 32 Y C 2.362 178.254 175.900 -0.012 0.000 1.137 32 Y CA 1.178 59.270 58.100 -0.014 0.000 1.181 32 Y CB -1.184 37.269 38.460 -0.013 0.000 0.989 32 Y HN -0.118 nan 8.280 nan 0.000 0.527 33 A N -0.299 122.612 122.820 0.150 0.000 2.276 33 A HA 0.077 4.397 4.320 -0.001 0.000 0.212 33 A C 0.512 178.118 177.584 0.037 0.000 1.230 33 A CA -0.006 52.078 52.037 0.077 0.000 0.844 33 A CB -0.518 18.520 19.000 0.062 0.000 0.860 33 A HN 0.375 nan 8.150 nan 0.000 0.486 34 Q N 0.302 120.113 119.800 0.019 0.000 2.257 34 Q HA 0.285 4.625 4.340 -0.001 0.000 0.262 34 Q C -0.573 175.416 176.000 -0.018 0.000 0.997 34 Q CA -1.076 54.723 55.803 -0.006 0.000 0.873 34 Q CB 1.291 30.018 28.738 -0.018 0.000 1.312 34 Q HN 0.112 nan 8.270 nan 0.000 0.450 35 K N 3.324 123.710 120.400 -0.023 0.000 2.473 35 K HA 0.001 4.321 4.320 -0.001 0.000 0.277 35 K C -2.116 174.462 176.600 -0.036 0.000 1.052 35 K CA -0.620 55.651 56.287 -0.026 0.000 1.114 35 K CB -0.103 32.377 32.500 -0.032 0.000 0.869 35 K HN 0.408 nan 8.250 nan 0.000 0.481 36 P HA -0.112 nan 4.420 nan 0.000 0.237 36 P C -0.100 177.174 177.300 -0.043 0.000 1.149 36 P CA 0.154 63.230 63.100 -0.039 0.000 1.254 36 P CB -0.180 31.504 31.700 -0.026 0.000 1.382 37 L N 1.114 122.302 121.223 -0.057 0.000 3.469 37 L HA -0.282 4.058 4.340 -0.001 0.000 0.552 37 L C 1.303 178.134 176.870 -0.064 0.000 1.007 37 L CA 0.544 55.344 54.840 -0.066 0.000 1.100 37 L CB -0.942 41.073 42.059 -0.074 0.000 0.965 37 L HN 0.527 nan 8.230 nan 0.000 0.634 38 Q N 1.364 121.123 119.800 -0.069 0.000 3.198 38 Q HA 0.847 5.186 4.340 -0.001 0.000 0.224 38 Q C 1.206 177.144 176.000 -0.104 0.000 1.112 38 Q CA -0.057 55.705 55.803 -0.069 0.000 0.592 38 Q CB 0.327 29.036 28.738 -0.048 0.000 4.128 38 Q HN 0.300 nan 8.270 nan 0.000 0.328 39 G N -0.079 108.662 108.800 -0.099 0.000 2.396 39 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 39 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 39 G C 0.051 174.853 174.900 -0.163 0.000 1.069 39 G CA 0.246 45.274 45.100 -0.121 0.000 0.633 39 G HN 0.557 nan 8.290 nan 0.000 0.517 40 I N 1.594 122.021 120.570 -0.239 0.000 2.452 40 I HA 0.489 4.658 4.170 -0.001 0.000 0.287 40 I C 0.888 176.764 176.117 -0.401 0.000 1.079 40 I CA -0.023 60.986 61.300 -0.485 0.000 1.387 40 I CB -0.499 37.086 38.000 -0.693 0.000 1.404 40 I HN 0.331 nan 8.210 nan 0.000 0.522 41 F N 4.552 124.508 119.950 0.010 0.000 2.182 41 F HA -0.291 4.235 4.527 -0.001 0.000 0.323 41 F C 1.215 177.118 175.800 0.171 0.000 1.276 41 F CA 0.820 58.866 58.000 0.076 0.000 0.933 41 F CB -0.741 38.305 39.000 0.077 0.000 4.109 41 F HN 0.867 nan 8.300 nan 0.000 0.171 42 H N -0.310 118.937 119.070 0.294 0.000 4.919 42 H HA -0.324 4.232 4.556 -0.001 0.000 0.068 42 H C 1.142 176.651 175.328 0.302 0.000 0.578 42 H CA 2.227 58.424 56.048 0.247 0.000 1.013 42 H CB -1.040 28.825 29.762 0.172 0.000 0.454 42 H HN 0.634 nan 8.280 nan 0.000 0.774 43 N N -0.525 118.356 118.700 0.301 0.000 2.516 43 N HA 0.398 5.137 4.740 -0.001 0.000 0.197 43 N C 0.350 175.631 175.510 -0.381 0.000 1.064 43 N CA 0.568 53.665 53.050 0.079 0.000 0.866 43 N CB 0.895 39.380 38.487 -0.003 0.000 1.255 43 N HN 0.383 nan 8.380 nan 0.000 0.447 44 A N 0.065 122.705 122.820 -0.300 0.000 2.705 44 A HA 0.366 4.686 4.320 -0.001 0.000 0.294 44 A C 0.589 178.002 177.584 -0.285 0.000 1.039 44 A CA -0.273 51.532 52.037 -0.387 0.000 1.005 44 A CB 0.089 18.934 19.000 -0.259 0.000 1.192 44 A HN 0.147 nan 8.150 nan 0.000 0.513 45 V N -0.791 119.003 119.914 -0.200 0.000 2.922 45 V HA 0.070 4.190 4.120 -0.001 0.000 0.242 45 V C 1.716 177.868 176.094 0.098 0.000 1.094 45 V CA 1.758 64.091 62.300 0.055 0.000 1.106 45 V CB -0.373 31.636 31.823 0.311 0.000 0.799 45 V HN 0.721 nan 8.190 nan 0.000 0.474 46 F N 0.856 120.866 119.950 0.100 0.000 2.615 46 F HA 0.198 4.724 4.527 -0.001 0.000 0.297 46 F C 1.786 177.629 175.800 0.070 0.000 1.124 46 F CA 1.189 59.239 58.000 0.085 0.000 1.451 46 F CB -1.079 37.960 39.000 0.065 0.000 1.103 46 F HN 0.328 nan 8.300 nan 0.000 0.569 47 N N 0.646 119.137 118.700 -0.348 0.000 2.290 47 N HA -0.071 4.669 4.740 -0.001 0.000 0.179 47 N C 0.899 176.351 175.510 -0.097 0.000 1.016 47 N CA 0.645 53.553 53.050 -0.235 0.000 0.871 47 N CB -0.067 38.180 38.487 -0.400 0.000 0.987 47 N HN 0.209 nan 8.380 nan 0.000 0.431 48 S N -1.065 114.568 115.700 -0.111 0.000 2.585 48 S HA 0.147 4.616 4.470 -0.001 0.000 0.273 48 S C 0.056 174.688 174.600 0.053 0.000 1.339 48 S CA -0.091 58.035 58.200 -0.124 0.000 1.028 48 S CB -0.554 62.512 63.200 -0.223 0.000 0.906 48 S HN 0.402 nan 8.310 nan 0.000 0.528 49 F N 0.164 120.124 119.950 0.017 0.000 2.914 49 F HA -0.284 4.242 4.527 -0.001 0.000 0.304 49 F C 1.524 177.344 175.800 0.034 0.000 0.712 49 F CA 0.870 58.897 58.000 0.044 0.000 1.211 49 F CB -1.094 37.932 39.000 0.045 0.000 1.515 49 F HN 0.742 nan 8.300 nan 0.000 0.350 50 R N 0.869 121.476 120.500 0.179 0.000 2.200 50 R HA 0.090 4.429 4.340 -0.001 0.000 0.208 50 R C 0.564 176.936 176.300 0.120 0.000 1.033 50 R CA 0.776 56.945 56.100 0.115 0.000 1.000 50 R CB -0.004 30.346 30.300 0.082 0.000 0.906 50 R HN -0.055 nan 8.270 nan 0.000 0.462 51 R N 0.603 121.195 120.500 0.153 0.000 2.349 51 R HA 0.200 4.539 4.340 -0.001 0.000 0.299 51 R C -0.442 176.059 176.300 0.335 0.000 1.027 51 R CA -0.909 55.302 56.100 0.185 0.000 0.958 51 R CB 0.027 30.406 30.300 0.131 0.000 1.047 51 R HN 0.332 nan 8.270 nan 0.000 0.468 52 F N 0.348 120.381 119.950 0.138 0.000 2.681 52 F HA -0.275 4.252 4.527 -0.001 0.000 0.299 52 F C 0.761 176.593 175.800 0.054 0.000 0.676 52 F CA 1.281 59.383 58.000 0.170 0.000 1.496 52 F CB -0.551 38.566 39.000 0.196 0.000 1.827 52 F HN 0.690 nan 8.300 nan 0.000 0.328 53 K N -1.202 119.163 120.400 -0.057 0.000 2.464 53 K HA 0.268 4.587 4.320 -0.001 0.000 0.206 53 K C 1.439 177.976 176.600 -0.104 0.000 1.186 53 K CA 0.907 56.940 56.287 -0.424 0.000 0.990 53 K CB 0.410 32.768 32.500 -0.237 0.000 1.003 53 K HN 0.259 nan 8.250 nan 0.000 0.562 54 S N 0.810 116.577 115.700 0.112 0.000 2.444 54 S HA 0.034 4.504 4.470 -0.001 0.000 0.223 54 S C 1.563 176.356 174.600 0.322 0.000 1.054 54 S CA 0.225 58.548 58.200 0.205 0.000 0.947 54 S CB 0.091 63.397 63.200 0.176 0.000 0.850 54 S HN 0.212 nan 8.310 nan 0.000 0.527 55 Q N 1.361 121.357 119.800 0.326 0.000 2.172 55 Q HA 0.053 4.392 4.340 -0.001 0.000 0.200 55 Q C 1.899 178.052 176.000 0.256 0.000 0.964 55 Q CA 0.733 56.785 55.803 0.415 0.000 0.855 55 Q CB -0.649 28.318 28.738 0.382 0.000 0.918 55 Q HN 0.801 nan 8.270 nan 0.000 0.444 56 F N -0.468 119.270 119.950 -0.354 0.000 2.323 56 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 56 F C 1.515 177.122 175.800 -0.321 0.000 1.060 56 F CA 0.627 58.232 58.000 -0.659 0.000 1.398 56 F CB -0.350 38.125 39.000 -0.875 0.000 1.075 56 F HN -0.044 nan 8.300 nan 0.000 0.540 57 L N -0.719 120.121 121.223 -0.638 0.000 2.162 57 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 57 L C 2.245 178.840 176.870 -0.458 0.000 1.086 57 L CA 0.885 55.269 54.840 -0.760 0.000 0.778 57 L CB -0.758 40.859 42.059 -0.738 0.000 0.928 57 L HN 0.141 nan 8.230 nan 0.000 0.446 58 Y N -1.088 119.140 120.300 -0.120 0.000 2.352 58 Y HA -0.167 4.382 4.550 -0.001 0.000 0.292 58 Y C 2.341 178.233 175.900 -0.013 0.000 1.136 58 Y CA 0.654 58.731 58.100 -0.038 0.000 1.227 58 Y CB -0.477 37.989 38.460 0.012 0.000 0.991 58 Y HN -0.086 nan 8.280 nan 0.000 0.545 59 V N -0.814 119.160 119.914 0.101 0.000 2.374 59 V HA -0.175 3.944 4.120 -0.001 0.000 0.241 59 V C 2.237 178.350 176.094 0.031 0.000 1.034 59 V CA 0.817 63.185 62.300 0.113 0.000 1.037 59 V CB -0.525 31.423 31.823 0.209 0.000 0.682 59 V HN 0.277 nan 8.190 nan 0.000 0.463 60 L N -0.131 121.025 121.223 -0.112 0.000 1.970 60 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 60 L C 2.468 179.296 176.870 -0.071 0.000 1.071 60 L CA 2.272 57.037 54.840 -0.124 0.000 0.751 60 L CB -0.821 41.054 42.059 -0.307 0.000 0.889 60 L HN 0.293 nan 8.230 nan 0.000 0.432 61 I N -0.036 120.456 120.570 -0.129 0.000 2.145 61 I HA -0.292 3.878 4.170 -0.001 0.000 0.244 61 I C -0.270 175.872 176.117 0.042 0.000 1.075 61 I CA 1.724 62.982 61.300 -0.071 0.000 1.332 61 I CB -1.576 36.356 38.000 -0.114 0.000 1.033 61 I HN 0.246 nan 8.210 nan 0.000 0.410 62 P HA -0.098 nan 4.420 nan 0.000 0.216 62 P C 1.560 179.045 177.300 0.308 0.000 1.153 62 P CA 1.671 64.901 63.100 0.217 0.000 0.844 62 P CB 0.007 31.822 31.700 0.191 0.000 0.787 63 A N 0.020 122.973 122.820 0.222 0.000 1.865 63 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 63 A C 2.487 180.280 177.584 0.347 0.000 1.191 63 A CA 2.264 54.456 52.037 0.259 0.000 0.623 63 A CB -1.970 17.129 19.000 0.165 0.000 0.826 63 A HN 0.255 nan 8.150 nan 0.000 0.444 64 G N 0.068 109.020 108.800 0.253 0.000 2.459 64 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 64 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 64 G C 1.541 176.652 174.900 0.352 0.000 1.183 64 G CA 1.199 46.482 45.100 0.304 0.000 0.776 64 G HN 0.484 nan 8.290 nan 0.000 0.552 65 I N -0.776 119.925 120.570 0.218 0.000 2.194 65 I HA -0.252 3.917 4.170 -0.001 0.000 0.246 65 I C 2.537 178.794 176.117 0.232 0.000 1.093 65 I CA 1.354 62.735 61.300 0.136 0.000 1.355 65 I CB -0.280 37.736 38.000 0.027 0.000 1.046 65 I HN 0.169 nan 8.210 nan 0.000 0.413 66 Y N -1.095 119.427 120.300 0.369 0.000 2.243 66 Y HA -0.231 4.318 4.550 -0.001 0.000 0.293 66 Y C 2.327 178.491 175.900 0.440 0.000 1.124 66 Y CA 1.503 59.858 58.100 0.425 0.000 1.159 66 Y CB -0.496 38.147 38.460 0.304 0.000 1.008 66 Y HN 0.230 nan 8.280 nan 0.000 0.527 67 W N -0.685 120.870 121.300 0.424 0.000 2.402 67 W HA -0.261 4.398 4.660 -0.001 0.000 0.286 67 W C 1.784 178.529 176.519 0.377 0.000 1.221 67 W CA 1.543 59.109 57.345 0.369 0.000 1.257 67 W CB -0.757 28.872 29.460 0.282 0.000 1.120 67 W HN 0.153 nan 8.180 nan 0.000 0.551 68 Y N -0.785 119.653 120.300 0.229 0.000 2.133 68 Y HA -0.260 4.290 4.550 -0.001 0.000 0.287 68 Y C 2.408 178.307 175.900 -0.003 0.000 1.134 68 Y CA 2.239 60.324 58.100 -0.025 0.000 1.133 68 Y CB -1.085 37.463 38.460 0.146 0.000 0.987 68 Y HN 0.032 nan 8.280 nan 0.000 0.502 69 W N 0.565 121.933 121.300 0.114 0.000 2.342 69 W HA -0.301 4.358 4.660 -0.001 0.000 0.297 69 W C 2.293 178.844 176.519 0.054 0.000 1.213 69 W CA 1.475 58.847 57.345 0.044 0.000 1.251 69 W CB -1.165 28.294 29.460 -0.002 0.000 1.136 69 W HN 0.438 nan 8.180 nan 0.000 0.526 70 W N 1.738 122.973 121.300 -0.108 0.000 2.380 70 W HA -0.213 4.446 4.660 -0.001 0.000 0.317 70 W C 2.180 178.538 176.519 -0.268 0.000 1.196 70 W CA 1.666 58.857 57.345 -0.257 0.000 1.307 70 W CB -0.722 28.619 29.460 -0.198 0.000 1.157 70 W HN -0.298 nan 8.180 nan 0.000 0.483 71 K N 0.829 120.856 120.400 -0.621 0.000 2.015 71 K HA -0.316 4.004 4.320 -0.001 0.000 0.216 71 K C 1.893 178.159 176.600 -0.557 0.000 1.052 71 K CA 2.029 57.850 56.287 -0.775 0.000 0.937 71 K CB -1.317 30.556 32.500 -1.046 0.000 0.719 71 K HN 0.302 nan 8.250 nan 0.000 0.446 72 N N -0.024 118.434 118.700 -0.404 0.000 2.037 72 N HA -0.176 4.564 4.740 -0.001 0.000 0.196 72 N C 1.889 177.304 175.510 -0.158 0.000 1.034 72 N CA 1.992 54.907 53.050 -0.225 0.000 0.861 72 N CB -0.336 38.103 38.487 -0.081 0.000 1.039 72 N HN 0.327 nan 8.380 nan 0.000 0.427 73 G N 0.168 108.888 108.800 -0.134 0.000 2.448 73 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 73 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 73 G C 1.502 176.259 174.900 -0.237 0.000 1.127 73 G CA 0.820 45.869 45.100 -0.085 0.000 0.766 73 G HN 0.441 nan 8.290 nan 0.000 0.552 74 N N 0.329 118.696 118.700 -0.555 0.000 2.300 74 N HA -0.023 4.716 4.740 -0.001 0.000 0.179 74 N C 2.081 177.418 175.510 -0.289 0.000 1.016 74 N CA 1.149 53.823 53.050 -0.625 0.000 0.876 74 N CB -0.086 37.770 38.487 -1.051 0.000 0.979 74 N HN 0.460 nan 8.380 nan 0.000 0.432 75 E N -1.137 118.937 120.200 -0.210 0.000 2.107 75 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 75 E C 1.164 177.811 176.600 0.079 0.000 0.982 75 E CA 0.652 57.006 56.400 -0.076 0.000 0.809 75 E CB -0.194 29.445 29.700 -0.101 0.000 0.756 75 E HN 0.422 nan 8.360 nan 0.000 0.459 76 Y N 2.337 122.606 120.300 -0.052 0.000 2.274 76 Y HA -0.220 4.330 4.550 -0.001 0.000 0.290 76 Y C 1.881 177.854 175.900 0.123 0.000 1.145 76 Y CA 1.232 59.363 58.100 0.052 0.000 1.203 76 Y CB -0.359 38.113 38.460 0.021 0.000 0.984 76 Y HN 0.029 nan 8.280 nan 0.000 0.533 77 N N 0.366 119.070 118.700 0.006 0.000 2.062 77 N HA -0.239 4.500 4.740 -0.001 0.000 0.191 77 N C 1.980 177.525 175.510 0.057 0.000 1.042 77 N CA 1.488 54.528 53.050 -0.018 0.000 0.845 77 N CB -0.360 38.095 38.487 -0.053 0.000 1.024 77 N HN 0.556 nan 8.380 nan 0.000 0.424 78 E N -0.621 119.601 120.200 0.035 0.000 2.171 78 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 78 E C 1.863 178.524 176.600 0.101 0.000 0.997 78 E CA 1.124 57.557 56.400 0.055 0.000 0.810 78 E CB -0.200 29.515 29.700 0.025 0.000 0.738 78 E HN 0.412 nan 8.360 nan 0.000 0.467 79 F N 0.784 120.720 119.950 -0.023 0.000 2.074 79 F HA -0.080 4.447 4.527 -0.001 0.000 0.293 79 F C 1.876 177.625 175.800 -0.086 0.000 1.116 79 F CA 1.177 59.161 58.000 -0.026 0.000 1.212 79 F CB -0.463 38.553 39.000 0.026 0.000 0.998 79 F HN -0.046 nan 8.300 nan 0.000 0.471 80 L N -0.623 120.388 121.223 -0.352 0.000 2.021 80 L HA -0.313 4.026 4.340 -0.001 0.000 0.215 80 L C 2.168 178.658 176.870 -0.634 0.000 1.074 80 L CA 1.797 56.274 54.840 -0.605 0.000 0.760 80 L CB -1.074 40.640 42.059 -0.575 0.000 0.889 80 L HN 0.221 nan 8.230 nan 0.000 0.433 81 Y N -0.143 119.999 120.300 -0.262 0.000 2.529 81 Y HA 0.002 4.551 4.550 -0.001 0.000 0.290 81 Y C 1.758 177.554 175.900 -0.173 0.000 1.177 81 Y CA -0.090 57.898 58.100 -0.187 0.000 1.305 81 Y CB -0.286 38.096 38.460 -0.129 0.000 1.047 81 Y HN 0.197 nan 8.280 nan 0.000 0.522 82 S N -1.151 114.448 115.700 -0.167 0.000 2.713 82 S HA 0.208 4.677 4.470 -0.001 0.000 0.277 82 S C 1.301 175.786 174.600 -0.192 0.000 1.168 82 S CA -0.833 57.286 58.200 -0.135 0.000 0.994 82 S CB 1.581 64.716 63.200 -0.108 0.000 1.054 82 S HN 0.225 nan 8.310 nan 0.000 0.555 83 K N 0.190 120.516 120.400 -0.122 0.000 2.002 83 K HA -0.066 4.254 4.320 -0.001 0.000 0.209 83 K C 2.431 178.941 176.600 -0.150 0.000 1.048 83 K CA 1.312 57.532 56.287 -0.111 0.000 0.930 83 K CB -0.910 31.556 32.500 -0.056 0.000 0.714 83 K HN 0.713 nan 8.250 nan 0.000 0.438 84 A N 0.745 123.482 122.820 -0.137 0.000 1.849 84 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 84 A C 2.325 179.733 177.584 -0.293 0.000 1.202 84 A CA 2.252 54.225 52.037 -0.105 0.000 0.629 84 A CB -1.480 17.570 19.000 0.083 0.000 0.834 84 A HN 0.514 nan 8.150 nan 0.000 0.447 85 G N -0.262 108.021 108.800 -0.860 0.000 2.559 85 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.216 85 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.216 85 G C 1.437 176.007 174.900 -0.550 0.000 1.126 85 G CA 0.912 45.328 45.100 -1.140 0.000 0.778 85 G HN 0.825 nan 8.290 nan 0.000 0.543 86 R N 0.423 120.682 120.500 -0.402 0.000 2.276 86 R HA -0.070 4.269 4.340 -0.001 0.000 0.243 86 R C 1.889 178.068 176.300 -0.202 0.000 1.161 86 R CA 1.814 57.740 56.100 -0.289 0.000 1.007 86 R CB -0.345 29.832 30.300 -0.205 0.000 0.867 86 R HN 0.463 nan 8.270 nan 0.000 0.472 87 E N 0.690 120.797 120.200 -0.156 0.000 2.086 87 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 87 E C 1.838 178.397 176.600 -0.068 0.000 0.975 87 E CA 0.902 57.250 56.400 -0.086 0.000 0.813 87 E CB 0.096 29.769 29.700 -0.044 0.000 0.768 87 E HN 0.589 nan 8.360 nan 0.000 0.457 88 E N 0.544 120.708 120.200 -0.060 0.000 2.152 88 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 88 E C 2.182 178.744 176.600 -0.063 0.000 0.983 88 E CA 0.401 56.803 56.400 0.004 0.000 0.818 88 E CB -0.069 29.719 29.700 0.146 0.000 0.758 88 E HN 0.247 nan 8.360 nan 0.000 0.467 89 L N 1.617 122.725 121.223 -0.191 0.000 2.012 89 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 89 L C 2.161 178.923 176.870 -0.181 0.000 1.073 89 L CA 2.220 56.892 54.840 -0.281 0.000 0.748 89 L CB -0.829 40.945 42.059 -0.474 0.000 0.891 89 L HN 0.358 nan 8.230 nan 0.000 0.431 90 E N -0.314 119.802 120.200 -0.141 0.000 2.204 90 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 90 E C 2.256 178.826 176.600 -0.050 0.000 0.990 90 E CA 0.806 57.152 56.400 -0.089 0.000 0.821 90 E CB 0.061 29.717 29.700 -0.074 0.000 0.750 90 E HN 0.450 nan 8.360 nan 0.000 0.477 91 R N 0.306 120.785 120.500 -0.036 0.000 2.056 91 R HA -0.108 4.232 4.340 -0.001 0.000 0.227 91 R C 2.369 178.672 176.300 0.006 0.000 1.149 91 R CA 1.782 57.879 56.100 -0.005 0.000 0.937 91 R CB -0.207 30.102 30.300 0.015 0.000 0.835 91 R HN 0.211 nan 8.270 nan 0.000 0.430 92 V N -0.242 119.680 119.914 0.013 0.000 3.461 92 V HA -0.002 4.118 4.120 -0.001 0.000 0.267 92 V C 1.571 177.674 176.094 0.016 0.000 1.186 92 V CA 1.158 63.478 62.300 0.034 0.000 1.154 92 V CB -0.725 31.149 31.823 0.085 0.000 0.802 92 V HN 0.273 nan 8.190 nan 0.000 0.474 93 N N 1.692 120.382 118.700 -0.017 0.000 2.046 93 N HA -0.080 4.660 4.740 -0.001 0.000 0.190 93 N C 0.748 176.265 175.510 0.011 0.000 1.085 93 N CA 1.784 54.828 53.050 -0.011 0.000 0.876 93 N CB -0.618 37.846 38.487 -0.039 0.000 1.052 93 N HN 0.351 nan 8.380 nan 0.000 0.432 94 V N 0.000 119.917 119.914 0.006 0.000 2.409 94 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 94 V CA 0.000 62.307 62.300 0.012 0.000 1.235 94 V CB 0.000 31.827 31.823 0.007 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556