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 3cx5_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 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 3 P HA 0.504 nan 4.420 nan 0.000 0.275 3 P C -2.347 174.938 177.300 -0.025 0.000 1.228 3 P CA -0.854 62.232 63.100 -0.023 0.000 0.786 3 P CB 0.223 31.910 31.700 -0.021 0.000 0.927 4 P HA 0.148 nan 4.420 nan 0.000 0.267 4 P C -0.611 176.674 177.300 -0.025 0.000 1.209 4 P CA -0.121 62.964 63.100 -0.025 0.000 0.763 4 P CB 0.348 32.035 31.700 -0.022 0.000 0.816 5 S N 1.254 116.937 115.700 -0.028 0.000 2.578 5 S HA 0.711 5.180 4.470 -0.001 0.000 0.301 5 S C 0.332 174.914 174.600 -0.030 0.000 1.091 5 S CA -0.873 57.310 58.200 -0.028 0.000 1.032 5 S CB 1.632 64.814 63.200 -0.031 0.000 1.064 5 S HN 0.472 nan 8.310 nan 0.000 0.508 6 G N 1.354 110.136 108.800 -0.030 0.000 2.398 6 G HA2 0.285 4.245 3.960 -0.001 0.000 0.246 6 G HA3 0.285 4.245 3.960 -0.001 0.000 0.246 6 G C -0.317 174.552 174.900 -0.053 0.000 1.289 6 G CA -0.725 44.353 45.100 -0.038 0.000 0.869 6 G HN 0.727 nan 8.290 nan 0.000 0.543 7 K N 0.813 121.169 120.400 -0.074 0.000 2.436 7 K HA 0.261 4.581 4.320 -0.001 0.000 0.275 7 K C 0.852 177.349 176.600 -0.173 0.000 0.999 7 K CA 0.396 56.614 56.287 -0.115 0.000 0.980 7 K CB 0.551 32.967 32.500 -0.140 0.000 0.919 7 K HN 0.710 nan 8.250 nan 0.000 0.484 8 T N -1.653 112.784 114.554 -0.195 0.000 2.693 8 T HA 0.282 4.632 4.350 -0.001 0.000 0.278 8 T C 0.292 174.774 174.700 -0.364 0.000 0.994 8 T CA -0.646 61.318 62.100 -0.227 0.000 1.033 8 T CB 0.248 69.086 68.868 -0.050 0.000 1.342 8 T HN 0.507 nan 8.240 nan 0.000 0.538 9 Y N -0.136 120.166 120.300 0.003 0.000 2.485 9 Y HA 0.525 5.075 4.550 -0.000 0.000 0.260 9 Y C 0.746 176.636 175.900 -0.016 0.000 1.173 9 Y CA -0.584 57.513 58.100 -0.005 0.000 1.252 9 Y CB 0.440 38.895 38.460 -0.009 0.000 1.123 9 Y HN 0.392 nan 8.280 nan 0.000 0.524 10 M N -0.284 119.359 119.600 0.072 0.000 2.386 10 M HA 0.586 5.066 4.480 -0.001 0.000 0.293 10 M C -0.090 176.214 176.300 0.007 0.000 1.120 10 M CA -0.467 54.844 55.300 0.017 0.000 0.909 10 M CB 1.499 34.101 32.600 0.003 0.000 1.661 10 M HN 0.184 nan 8.290 nan 0.000 0.452 11 G N 3.347 112.118 108.800 -0.049 0.000 3.392 11 G HA2 0.436 4.395 3.960 -0.001 0.000 0.188 11 G HA3 0.436 4.395 3.960 -0.001 0.000 0.188 11 G C -1.395 173.448 174.900 -0.094 0.000 1.485 11 G CA -0.378 44.680 45.100 -0.069 0.000 0.943 11 G HN 0.740 nan 8.290 nan 0.000 0.627 12 W N -1.439 119.380 121.300 -0.803 0.000 3.003 12 W HA 0.401 5.061 4.660 -0.000 0.000 0.362 12 W C -1.097 175.062 176.519 -0.599 0.000 1.213 12 W CA -1.381 55.578 57.345 -0.642 0.000 1.157 12 W CB 0.889 30.152 29.460 -0.328 0.000 1.493 12 W HN 0.394 nan 8.180 nan 0.000 0.589 13 W N 1.837 122.970 121.300 -0.278 0.000 2.385 13 W HA 0.315 4.974 4.660 -0.001 0.000 0.336 13 W C 1.303 177.856 176.519 0.056 0.000 1.351 13 W CA 2.298 59.560 57.345 -0.139 0.000 1.295 13 W CB -0.362 29.022 29.460 -0.126 0.000 1.239 13 W HN 0.690 nan 8.180 nan 0.000 0.565 14 G N 1.879 110.837 108.800 0.263 0.000 2.254 14 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.225 14 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.225 14 G C -0.027 175.037 174.900 0.273 0.000 1.003 14 G CA 0.294 45.553 45.100 0.264 0.000 0.622 14 G HN 1.194 nan 8.290 nan 0.000 0.507 15 H N -3.494 115.637 119.070 0.101 0.000 2.946 15 H HA 0.661 5.217 4.556 -0.001 0.000 0.217 15 H C 1.156 176.504 175.328 0.035 0.000 1.393 15 H CA -0.080 56.007 56.048 0.064 0.000 1.306 15 H CB -0.010 29.794 29.762 0.070 0.000 2.062 15 H HN 0.070 nan 8.280 nan 0.000 0.520 16 M N 1.338 120.859 119.600 -0.131 0.000 2.374 16 M HA 0.185 4.665 4.480 -0.001 0.000 0.264 16 M C 1.866 178.112 176.300 -0.090 0.000 1.067 16 M CA 1.895 57.075 55.300 -0.200 0.000 1.103 16 M CB -0.257 32.206 32.600 -0.228 0.000 1.402 16 M HN 0.968 nan 8.290 nan 0.000 0.444 17 G N -1.380 107.413 108.800 -0.012 0.000 2.159 17 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.227 17 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.227 17 G C 0.435 175.351 174.900 0.025 0.000 0.986 17 G CA -0.071 45.042 45.100 0.023 0.000 0.651 17 G HN 0.860 nan 8.290 nan 0.000 0.523 18 G N 0.062 108.866 108.800 0.007 0.000 2.543 18 G HA2 0.744 4.704 3.960 -0.001 0.000 0.290 18 G HA3 0.744 4.704 3.960 -0.001 0.000 0.290 18 G C -1.045 173.867 174.900 0.019 0.000 1.310 18 G CA -0.226 44.879 45.100 0.009 0.000 1.025 18 G HN 0.365 nan 8.290 nan 0.000 0.502 19 P HA 0.276 nan 4.420 nan 0.000 0.276 19 P C -0.694 176.617 177.300 0.018 0.000 1.252 19 P CA -0.498 62.613 63.100 0.019 0.000 0.802 19 P CB 0.999 32.708 31.700 0.015 0.000 1.035 20 K N 1.306 121.717 120.400 0.019 0.000 2.412 20 K HA 0.086 4.406 4.320 -0.001 0.000 0.281 20 K C 0.365 176.975 176.600 0.015 0.000 1.027 20 K CA 0.226 56.524 56.287 0.019 0.000 0.989 20 K CB 0.260 32.772 32.500 0.019 0.000 0.935 20 K HN 0.419 nan 8.250 nan 0.000 0.475 21 Q N 2.627 122.436 119.800 0.015 0.000 2.271 21 Q HA 0.319 4.659 4.340 -0.001 0.000 0.258 21 Q C -0.718 175.287 176.000 0.008 0.000 0.936 21 Q CA -0.393 55.416 55.803 0.010 0.000 0.909 21 Q CB 1.991 30.735 28.738 0.009 0.000 1.253 21 Q HN 0.369 nan 8.270 nan 0.000 0.440 22 K N 0.052 120.456 120.400 0.006 0.000 2.557 22 K HA 0.439 4.759 4.320 -0.001 0.000 0.261 22 K C -0.099 176.504 176.600 0.004 0.000 0.932 22 K CA 0.198 56.488 56.287 0.004 0.000 0.829 22 K CB 1.435 33.939 32.500 0.007 0.000 1.358 22 K HN 0.669 nan 8.250 nan 0.000 0.430 23 G N 2.385 111.186 108.800 0.002 0.000 2.225 23 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.254 23 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.254 23 G C -0.078 174.825 174.900 0.005 0.000 0.988 23 G CA 0.339 45.442 45.100 0.006 0.000 0.625 23 G HN 0.459 nan 8.290 nan 0.000 0.527 24 I N 1.984 122.552 120.570 -0.003 0.000 2.353 24 I HA 0.484 4.654 4.170 -0.001 0.000 0.293 24 I C 0.024 176.120 176.117 -0.035 0.000 0.992 24 I CA -0.361 60.935 61.300 -0.006 0.000 1.268 24 I CB 1.746 39.744 38.000 -0.003 0.000 1.387 24 I HN -0.012 nan 8.210 nan 0.000 0.478 25 T N 4.219 118.744 114.554 -0.048 0.000 2.824 25 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 25 T C -0.207 174.363 174.700 -0.218 0.000 0.993 25 T CA -0.715 61.285 62.100 -0.165 0.000 0.967 25 T CB 1.526 70.286 68.868 -0.180 0.000 0.960 25 T HN 0.722 nan 8.240 nan 0.000 0.441 26 S N 2.488 118.002 115.700 -0.311 0.000 2.532 26 S HA 0.823 5.293 4.470 -0.001 0.000 0.301 26 S C -1.486 172.884 174.600 -0.384 0.000 1.083 26 S CA -0.775 57.305 58.200 -0.201 0.000 1.025 26 S CB 0.974 64.129 63.200 -0.076 0.000 1.056 26 S HN 0.594 nan 8.310 nan 0.000 0.494 27 Y N -0.063 120.241 120.300 0.007 0.000 2.512 27 Y HA 0.801 5.351 4.550 -0.001 0.000 0.348 27 Y C 0.208 176.112 175.900 0.006 0.000 0.990 27 Y CA -0.748 57.356 58.100 0.006 0.000 1.033 27 Y CB 2.326 40.790 38.460 0.006 0.000 1.259 27 Y HN 1.162 nan 8.280 nan 0.000 0.461 28 A N 1.170 124.086 122.820 0.159 0.000 2.587 28 A HA 0.894 5.214 4.320 -0.001 0.000 0.293 28 A C -2.000 175.632 177.584 0.079 0.000 1.087 28 A CA -0.760 51.333 52.037 0.093 0.000 0.692 28 A CB 1.423 20.455 19.000 0.054 0.000 1.291 28 A HN 0.465 nan 8.150 nan 0.000 0.407 29 V N 0.543 120.492 119.914 0.059 0.000 2.735 29 V HA 0.602 4.721 4.120 -0.001 0.000 0.310 29 V C 0.742 176.869 176.094 0.054 0.000 1.061 29 V CA -0.548 61.783 62.300 0.052 0.000 0.913 29 V CB 1.962 33.810 31.823 0.043 0.000 1.005 29 V HN 1.100 nan 8.190 nan 0.000 0.428 30 S N 4.334 120.073 115.700 0.066 0.000 2.549 30 S HA 0.140 4.610 4.470 -0.001 0.000 0.286 30 S C -1.456 173.207 174.600 0.106 0.000 1.314 30 S CA -0.510 57.751 58.200 0.103 0.000 1.062 30 S CB 0.970 64.247 63.200 0.129 0.000 0.865 30 S HN 0.608 nan 8.310 nan 0.000 0.498 31 P HA -0.054 nan 4.420 nan 0.000 0.219 31 P C 0.389 177.677 177.300 -0.020 0.000 1.146 31 P CA 1.167 64.264 63.100 -0.005 0.000 0.808 31 P CB -0.024 31.628 31.700 -0.081 0.000 0.779 32 Y N -0.554 119.741 120.300 -0.009 0.000 2.352 32 Y HA -0.025 4.525 4.550 -0.001 0.000 0.292 32 Y C 2.364 178.260 175.900 -0.007 0.000 1.136 32 Y CA 1.093 59.188 58.100 -0.009 0.000 1.227 32 Y CB -0.975 37.480 38.460 -0.009 0.000 0.991 32 Y HN -0.079 nan 8.280 nan 0.000 0.545 33 A N -0.687 122.224 122.820 0.151 0.000 2.275 33 A HA 0.091 4.410 4.320 -0.001 0.000 0.212 33 A C 0.773 178.385 177.584 0.046 0.000 1.201 33 A CA -0.116 51.971 52.037 0.083 0.000 0.843 33 A CB -0.223 18.817 19.000 0.066 0.000 0.873 33 A HN 0.335 nan 8.150 nan 0.000 0.492 34 Q N 0.011 119.830 119.800 0.032 0.000 2.193 34 Q HA 0.355 4.695 4.340 -0.001 0.000 0.246 34 Q C -0.801 175.198 176.000 -0.003 0.000 0.959 34 Q CA -0.743 55.065 55.803 0.009 0.000 0.904 34 Q CB 0.972 29.709 28.738 -0.002 0.000 1.238 34 Q HN 0.236 nan 8.270 nan 0.000 0.469 35 K N 2.772 123.168 120.400 -0.006 0.000 2.447 35 K HA 0.038 4.358 4.320 -0.001 0.000 0.281 35 K C -1.914 174.669 176.600 -0.027 0.000 1.031 35 K CA -0.900 55.381 56.287 -0.011 0.000 1.019 35 K CB 0.179 32.675 32.500 -0.006 0.000 0.918 35 K HN 0.312 nan 8.250 nan 0.000 0.476 36 P HA -0.103 nan 4.420 nan 0.000 0.234 36 P C -0.549 176.717 177.300 -0.057 0.000 1.457 36 P CA 0.474 63.545 63.100 -0.048 0.000 0.891 36 P CB -0.330 31.346 31.700 -0.040 0.000 1.734 37 L N -1.095 120.092 121.223 -0.060 0.000 3.678 37 L HA -0.222 4.118 4.340 -0.001 0.000 0.425 37 L C 1.078 177.902 176.870 -0.076 0.000 1.240 37 L CA 0.582 55.377 54.840 -0.074 0.000 0.876 37 L CB -2.213 39.790 42.059 -0.093 0.000 1.766 37 L HN 0.406 nan 8.230 nan 0.000 0.917 38 Q N 0.047 119.817 119.800 -0.050 0.000 2.894 38 Q HA 0.450 4.789 4.340 -0.001 0.000 0.358 38 Q C 0.900 176.887 176.000 -0.021 0.000 1.155 38 Q CA 0.471 56.251 55.803 -0.038 0.000 0.960 38 Q CB 0.769 29.494 28.738 -0.022 0.000 1.428 38 Q HN 0.437 nan 8.270 nan 0.000 0.437 39 G N 0.694 109.470 108.800 -0.039 0.000 5.515 39 G HA2 0.158 4.118 3.960 -0.001 0.000 0.198 39 G HA3 0.158 4.118 3.960 -0.001 0.000 0.198 39 G C 0.199 175.068 174.900 -0.051 0.000 0.858 39 G CA -0.373 44.726 45.100 -0.003 0.000 0.634 39 G HN 0.340 nan 8.290 nan 0.000 0.290 40 I N -0.019 120.461 120.570 -0.151 0.000 2.094 40 I HA 0.146 4.316 4.170 -0.001 0.000 0.234 40 I C 1.356 177.355 176.117 -0.197 0.000 1.063 40 I CA 0.974 62.099 61.300 -0.292 0.000 1.328 40 I CB -0.196 37.446 38.000 -0.596 0.000 1.058 40 I HN 0.138 nan 8.210 nan 0.000 0.400 41 F N -0.228 119.722 119.950 0.000 0.000 2.375 41 F HA 0.150 4.677 4.527 -0.001 0.000 0.313 41 F C 1.700 177.570 175.800 0.117 0.000 1.176 41 F CA 0.261 58.273 58.000 0.020 0.000 1.142 41 F CB 0.385 39.399 39.000 0.024 0.000 1.275 41 F HN 0.224 nan 8.300 nan 0.000 0.544 42 H N 0.421 119.623 119.070 0.221 0.000 4.919 42 H HA -0.315 4.240 4.556 -0.001 0.000 0.068 42 H C 1.020 176.451 175.328 0.172 0.000 0.578 42 H CA 2.486 58.630 56.048 0.160 0.000 1.013 42 H CB -1.150 28.694 29.762 0.138 0.000 0.454 42 H HN 0.782 nan 8.280 nan 0.000 0.774 43 N N 1.071 119.813 118.700 0.071 0.000 2.446 43 N HA 0.239 4.978 4.740 -0.001 0.000 0.179 43 N C 1.156 176.534 175.510 -0.219 0.000 1.054 43 N CA 0.723 53.788 53.050 0.026 0.000 0.905 43 N CB 0.312 38.853 38.487 0.090 0.000 0.973 43 N HN 0.436 nan 8.380 nan 0.000 0.448 44 A N -0.115 122.575 122.820 -0.218 0.000 2.631 44 A HA 0.288 4.607 4.320 -0.001 0.000 0.294 44 A C 1.084 178.492 177.584 -0.294 0.000 1.156 44 A CA -0.312 51.510 52.037 -0.360 0.000 0.963 44 A CB 0.135 19.015 19.000 -0.201 0.000 1.202 44 A HN 0.137 nan 8.150 nan 0.000 0.523 45 V N -0.593 119.187 119.914 -0.223 0.000 2.949 45 V HA 0.011 4.130 4.120 -0.001 0.000 0.245 45 V C 1.894 177.995 176.094 0.011 0.000 1.086 45 V CA 1.910 64.173 62.300 -0.060 0.000 1.097 45 V CB -0.536 31.333 31.823 0.077 0.000 0.762 45 V HN 0.717 nan 8.190 nan 0.000 0.470 46 F N 0.887 120.856 119.950 0.032 0.000 2.456 46 F HA 0.095 4.622 4.527 -0.001 0.000 0.298 46 F C 1.857 177.695 175.800 0.062 0.000 1.104 46 F CA 1.584 59.615 58.000 0.051 0.000 1.435 46 F CB -1.112 37.891 39.000 0.004 0.000 1.078 46 F HN 0.311 nan 8.300 nan 0.000 0.546 47 N N 0.517 118.959 118.700 -0.430 0.000 2.376 47 N HA -0.048 4.692 4.740 -0.001 0.000 0.177 47 N C 0.999 176.444 175.510 -0.108 0.000 1.024 47 N CA 0.641 53.552 53.050 -0.232 0.000 0.893 47 N CB -0.123 38.123 38.487 -0.401 0.000 0.980 47 N HN 0.273 nan 8.380 nan 0.000 0.439 48 S N -0.937 114.662 115.700 -0.168 0.000 2.598 48 S HA 0.085 4.555 4.470 -0.001 0.000 0.256 48 S C -0.043 174.517 174.600 -0.067 0.000 1.350 48 S CA 0.264 58.319 58.200 -0.243 0.000 0.984 48 S CB -0.376 62.527 63.200 -0.496 0.000 0.930 48 S HN 0.366 nan 8.310 nan 0.000 0.577 49 F N -1.079 118.867 119.950 -0.007 0.000 2.988 49 F HA -0.189 4.338 4.527 -0.001 0.000 0.287 49 F C 1.376 177.251 175.800 0.125 0.000 0.781 49 F CA 0.615 58.643 58.000 0.047 0.000 1.221 49 F CB -1.356 37.629 39.000 -0.026 0.000 1.392 49 F HN 0.529 nan 8.300 nan 0.000 0.425 50 R N 1.439 122.049 120.500 0.183 0.000 2.062 50 R HA 0.062 4.402 4.340 -0.001 0.000 0.229 50 R C 1.932 178.340 176.300 0.180 0.000 1.128 50 R CA 1.623 57.815 56.100 0.153 0.000 0.960 50 R CB -0.158 30.189 30.300 0.078 0.000 0.855 50 R HN 0.109 nan 8.270 nan 0.000 0.432 51 R N -0.413 120.189 120.500 0.171 0.000 2.339 51 R HA -0.003 4.337 4.340 -0.001 0.000 0.199 51 R C 1.219 177.685 176.300 0.277 0.000 1.018 51 R CA 0.458 56.667 56.100 0.181 0.000 1.036 51 R CB -0.495 29.885 30.300 0.132 0.000 0.899 51 R HN 0.298 nan 8.270 nan 0.000 0.473 52 F N 0.799 120.842 119.950 0.156 0.000 2.403 52 F HA 0.070 4.597 4.527 -0.001 0.000 0.263 52 F C 2.374 178.234 175.800 0.101 0.000 1.020 52 F CA 0.456 58.542 58.000 0.143 0.000 1.091 52 F CB -0.124 38.965 39.000 0.147 0.000 1.141 52 F HN -0.235 nan 8.300 nan 0.000 0.633 53 K N 0.054 120.535 120.400 0.135 0.000 2.127 53 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 53 K C 1.839 178.569 176.600 0.216 0.000 1.047 53 K CA 2.109 58.389 56.287 -0.012 0.000 0.927 53 K CB -0.284 32.269 32.500 0.089 0.000 0.716 53 K HN 0.299 nan 8.250 nan 0.000 0.450 54 S N -0.132 115.702 115.700 0.224 0.000 2.458 54 S HA 0.043 4.512 4.470 -0.001 0.000 0.223 54 S C 1.440 176.223 174.600 0.305 0.000 1.019 54 S CA 0.382 58.723 58.200 0.235 0.000 0.937 54 S CB 0.314 63.624 63.200 0.184 0.000 0.788 54 S HN 0.320 nan 8.310 nan 0.000 0.511 55 Q N 0.034 120.014 119.800 0.301 0.000 2.316 55 Q HA 0.253 4.593 4.340 -0.001 0.000 0.235 55 Q C 1.665 177.817 176.000 0.253 0.000 0.863 55 Q CA 0.039 56.045 55.803 0.338 0.000 0.939 55 Q CB -0.218 28.658 28.738 0.229 0.000 1.108 55 Q HN 0.748 nan 8.270 nan 0.000 0.522 56 F N -0.191 119.672 119.950 -0.145 0.000 2.154 56 F HA -0.178 4.349 4.527 -0.001 0.000 0.301 56 F C 1.665 177.338 175.800 -0.211 0.000 1.087 56 F CA 0.973 58.793 58.000 -0.299 0.000 1.274 56 F CB -0.558 37.932 39.000 -0.850 0.000 1.009 56 F HN -0.073 nan 8.300 nan 0.000 0.485 57 L N -0.603 120.040 121.223 -0.968 0.000 2.093 57 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 57 L C 2.467 179.049 176.870 -0.481 0.000 1.085 57 L CA 1.374 55.677 54.840 -0.896 0.000 0.755 57 L CB -0.907 40.591 42.059 -0.936 0.000 0.904 57 L HN 0.210 nan 8.230 nan 0.000 0.435 58 Y N -1.067 119.125 120.300 -0.179 0.000 2.333 58 Y HA -0.181 4.369 4.550 -0.001 0.000 0.290 58 Y C 2.335 178.203 175.900 -0.054 0.000 1.144 58 Y CA 0.703 58.753 58.100 -0.084 0.000 1.228 58 Y CB -0.294 38.139 38.460 -0.044 0.000 0.985 58 Y HN -0.059 nan 8.280 nan 0.000 0.542 59 V N -1.244 118.710 119.914 0.067 0.000 2.492 59 V HA -0.152 3.967 4.120 -0.001 0.000 0.241 59 V C 2.149 178.254 176.094 0.019 0.000 1.041 59 V CA 0.539 62.873 62.300 0.057 0.000 1.057 59 V CB -0.476 31.392 31.823 0.074 0.000 0.711 59 V HN 0.240 nan 8.190 nan 0.000 0.468 60 L N 0.160 121.350 121.223 -0.054 0.000 2.012 60 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 60 L C 2.357 179.216 176.870 -0.019 0.000 1.073 60 L CA 2.248 57.056 54.840 -0.055 0.000 0.748 60 L CB -0.750 41.212 42.059 -0.161 0.000 0.891 60 L HN 0.287 nan 8.230 nan 0.000 0.431 61 I N 0.027 120.556 120.570 -0.068 0.000 2.127 61 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 61 I C -0.239 175.932 176.117 0.090 0.000 1.075 61 I CA 1.381 62.676 61.300 -0.008 0.000 1.334 61 I CB -1.698 36.263 38.000 -0.065 0.000 1.040 61 I HN 0.202 nan 8.210 nan 0.000 0.405 62 P HA -0.161 nan 4.420 nan 0.000 0.215 62 P C 1.493 178.974 177.300 0.302 0.000 1.153 62 P CA 1.823 65.054 63.100 0.217 0.000 0.853 62 P CB -0.021 31.779 31.700 0.166 0.000 0.788 63 A N -0.244 122.694 122.820 0.195 0.000 1.902 63 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 63 A C 2.475 180.217 177.584 0.263 0.000 1.181 63 A CA 2.074 54.233 52.037 0.203 0.000 0.623 63 A CB -1.858 17.203 19.000 0.102 0.000 0.818 63 A HN 0.276 nan 8.150 nan 0.000 0.443 64 G N -0.044 108.888 108.800 0.220 0.000 2.402 64 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 64 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 64 G C 1.533 176.672 174.900 0.398 0.000 1.162 64 G CA 1.044 46.314 45.100 0.282 0.000 0.777 64 G HN 0.467 nan 8.290 nan 0.000 0.539 65 I N -0.690 120.069 120.570 0.315 0.000 2.163 65 I HA -0.224 3.946 4.170 -0.001 0.000 0.243 65 I C 2.487 178.754 176.117 0.249 0.000 1.085 65 I CA 1.245 62.684 61.300 0.232 0.000 1.347 65 I CB -0.287 37.778 38.000 0.107 0.000 1.044 65 I HN 0.133 nan 8.210 nan 0.000 0.408 66 Y N -0.901 119.601 120.300 0.337 0.000 2.242 66 Y HA -0.264 4.286 4.550 -0.001 0.000 0.291 66 Y C 2.306 178.438 175.900 0.387 0.000 1.137 66 Y CA 1.673 60.011 58.100 0.396 0.000 1.181 66 Y CB -0.484 38.148 38.460 0.287 0.000 0.989 66 Y HN 0.230 nan 8.280 nan 0.000 0.527 67 W N -0.621 120.839 121.300 0.266 0.000 2.379 67 W HA -0.256 4.404 4.660 -0.001 0.000 0.307 67 W C 1.717 178.312 176.519 0.125 0.000 1.200 67 W CA 1.712 59.140 57.345 0.139 0.000 1.297 67 W CB -0.831 28.581 29.460 -0.079 0.000 1.140 67 W HN 0.085 nan 8.180 nan 0.000 0.507 68 Y N -1.254 119.210 120.300 0.274 0.000 2.293 68 Y HA -0.193 4.357 4.550 -0.001 0.000 0.291 68 Y C 2.150 178.095 175.900 0.075 0.000 1.137 68 Y CA 1.642 59.777 58.100 0.058 0.000 1.202 68 Y CB -1.485 37.066 38.460 0.151 0.000 0.990 68 Y HN 0.058 nan 8.280 nan 0.000 0.537 69 W N 0.032 121.387 121.300 0.092 0.000 2.363 69 W HA -0.232 4.427 4.660 -0.001 0.000 0.296 69 W C 2.380 178.920 176.519 0.035 0.000 1.212 69 W CA 1.143 58.500 57.345 0.020 0.000 1.260 69 W CB -1.044 28.386 29.460 -0.051 0.000 1.131 69 W HN 0.346 nan 8.180 nan 0.000 0.530 70 W N 1.853 123.105 121.300 -0.080 0.000 2.378 70 W HA -0.210 4.450 4.660 -0.000 0.000 0.313 70 W C 1.821 178.189 176.519 -0.252 0.000 1.197 70 W CA 1.467 58.666 57.345 -0.244 0.000 1.304 70 W CB -0.407 28.921 29.460 -0.220 0.000 1.148 70 W HN -0.298 nan 8.180 nan 0.000 0.494 71 K N 0.779 120.813 120.400 -0.610 0.000 2.063 71 K HA -0.235 4.085 4.320 -0.001 0.000 0.208 71 K C 1.744 178.095 176.600 -0.415 0.000 1.048 71 K CA 1.520 57.392 56.287 -0.691 0.000 0.928 71 K CB -1.376 30.670 32.500 -0.757 0.000 0.713 71 K HN 0.379 nan 8.250 nan 0.000 0.442 72 N N 0.509 119.084 118.700 -0.208 0.000 2.058 72 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 72 N C 1.890 177.339 175.510 -0.102 0.000 1.037 72 N CA 1.690 54.685 53.050 -0.091 0.000 0.848 72 N CB -0.160 38.342 38.487 0.025 0.000 1.021 72 N HN 0.251 nan 8.380 nan 0.000 0.422 73 G N 0.426 109.140 108.800 -0.144 0.000 2.432 73 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 73 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 73 G C 1.565 176.329 174.900 -0.226 0.000 1.135 73 G CA 0.671 45.701 45.100 -0.116 0.000 0.767 73 G HN 0.380 nan 8.290 nan 0.000 0.550 74 N N 0.694 119.060 118.700 -0.557 0.000 2.142 74 N HA -0.054 4.686 4.740 -0.001 0.000 0.186 74 N C 2.140 177.498 175.510 -0.253 0.000 1.023 74 N CA 1.454 54.147 53.050 -0.595 0.000 0.852 74 N CB -0.208 37.668 38.487 -1.018 0.000 0.998 74 N HN 0.474 nan 8.380 nan 0.000 0.424 75 E N -1.281 118.808 120.200 -0.185 0.000 2.106 75 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 75 E C 1.427 178.079 176.600 0.088 0.000 0.984 75 E CA 0.883 57.255 56.400 -0.047 0.000 0.806 75 E CB -0.228 29.443 29.700 -0.049 0.000 0.750 75 E HN 0.437 nan 8.360 nan 0.000 0.458 76 Y N 2.209 122.489 120.300 -0.033 0.000 2.145 76 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 76 Y C 2.052 178.030 175.900 0.131 0.000 1.145 76 Y CA 1.545 59.685 58.100 0.066 0.000 1.148 76 Y CB -0.337 38.139 38.460 0.026 0.000 0.981 76 Y HN 0.011 nan 8.280 nan 0.000 0.507 77 N N 0.617 119.322 118.700 0.008 0.000 2.104 77 N HA -0.261 4.479 4.740 -0.001 0.000 0.190 77 N C 1.954 177.506 175.510 0.071 0.000 1.024 77 N CA 1.695 54.744 53.050 -0.001 0.000 0.853 77 N CB -0.321 38.171 38.487 0.008 0.000 1.008 77 N HN 0.668 nan 8.380 nan 0.000 0.424 78 E N -0.643 119.583 120.200 0.043 0.000 2.110 78 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 78 E C 1.931 178.575 176.600 0.073 0.000 0.988 78 E CA 0.835 57.270 56.400 0.059 0.000 0.804 78 E CB -0.283 29.438 29.700 0.034 0.000 0.745 78 E HN 0.398 nan 8.360 nan 0.000 0.458 79 F N 1.224 121.137 119.950 -0.061 0.000 2.113 79 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 79 F C 1.802 177.511 175.800 -0.151 0.000 1.103 79 F CA 1.318 59.271 58.000 -0.079 0.000 1.248 79 F CB -0.344 38.626 39.000 -0.051 0.000 0.999 79 F HN -0.009 nan 8.300 nan 0.000 0.475 80 L N -0.907 120.029 121.223 -0.479 0.000 2.081 80 L HA -0.272 4.067 4.340 -0.001 0.000 0.212 80 L C 1.886 178.334 176.870 -0.704 0.000 1.080 80 L CA 1.503 55.923 54.840 -0.700 0.000 0.754 80 L CB -0.876 40.788 42.059 -0.659 0.000 0.893 80 L HN 0.212 nan 8.230 nan 0.000 0.433 81 Y N -0.582 119.547 120.300 -0.284 0.000 2.466 81 Y HA 0.057 4.607 4.550 -0.001 0.000 0.272 81 Y C 1.709 177.501 175.900 -0.180 0.000 1.169 81 Y CA -0.317 57.665 58.100 -0.197 0.000 1.285 81 Y CB 0.024 38.404 38.460 -0.132 0.000 1.078 81 Y HN 0.127 nan 8.280 nan 0.000 0.523 82 S N -0.886 114.719 115.700 -0.159 0.000 2.669 82 S HA 0.187 4.657 4.470 -0.001 0.000 0.270 82 S C 1.256 175.745 174.600 -0.186 0.000 1.225 82 S CA -0.843 57.282 58.200 -0.125 0.000 0.991 82 S CB 1.633 64.775 63.200 -0.096 0.000 0.987 82 S HN 0.228 nan 8.310 nan 0.000 0.552 83 K N 0.534 120.866 120.400 -0.113 0.000 2.044 83 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 83 K C 2.326 178.841 176.600 -0.143 0.000 1.049 83 K CA 1.556 57.780 56.287 -0.105 0.000 0.927 83 K CB -0.818 31.650 32.500 -0.054 0.000 0.713 83 K HN 0.781 nan 8.250 nan 0.000 0.443 84 A N 0.340 123.078 122.820 -0.136 0.000 2.019 84 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 84 A C 2.060 179.445 177.584 -0.332 0.000 1.164 84 A CA 1.781 53.752 52.037 -0.111 0.000 0.644 84 A CB -0.507 18.531 19.000 0.064 0.000 0.805 84 A HN 0.464 nan 8.150 nan 0.000 0.449 85 G N -0.174 108.197 108.800 -0.714 0.000 3.042 85 G HA2 0.055 4.014 3.960 -0.001 0.000 0.212 85 G HA3 0.055 4.014 3.960 -0.001 0.000 0.212 85 G C 1.408 175.977 174.900 -0.552 0.000 1.166 85 G CA 0.488 44.940 45.100 -1.081 0.000 0.767 85 G HN 0.749 nan 8.290 nan 0.000 0.546 86 R N 0.717 121.003 120.500 -0.357 0.000 2.103 86 R HA -0.111 4.229 4.340 -0.001 0.000 0.242 86 R C 1.973 178.159 176.300 -0.190 0.000 1.142 86 R CA 1.805 57.755 56.100 -0.251 0.000 0.960 86 R CB -0.552 29.649 30.300 -0.165 0.000 0.858 86 R HN 0.413 nan 8.270 nan 0.000 0.439 87 E N 0.743 120.859 120.200 -0.140 0.000 2.072 87 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 87 E C 2.007 178.564 176.600 -0.072 0.000 0.985 87 E CA 1.313 57.665 56.400 -0.081 0.000 0.801 87 E CB 0.037 29.715 29.700 -0.037 0.000 0.750 87 E HN 0.597 nan 8.360 nan 0.000 0.452 88 E N 0.412 120.568 120.200 -0.075 0.000 2.150 88 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 88 E C 2.239 178.782 176.600 -0.095 0.000 0.985 88 E CA 0.437 56.824 56.400 -0.023 0.000 0.814 88 E CB -0.040 29.718 29.700 0.097 0.000 0.752 88 E HN 0.314 nan 8.360 nan 0.000 0.466 89 L N 0.931 122.022 121.223 -0.220 0.000 1.989 89 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 89 L C 2.086 178.855 176.870 -0.169 0.000 1.071 89 L CA 1.860 56.529 54.840 -0.286 0.000 0.749 89 L CB -0.277 41.512 42.059 -0.450 0.000 0.890 89 L HN 0.248 nan 8.230 nan 0.000 0.431 90 E N -0.730 119.389 120.200 -0.135 0.000 2.160 90 E HA -0.287 4.062 4.350 -0.001 0.000 0.195 90 E C 2.188 178.759 176.600 -0.047 0.000 0.991 90 E CA 1.036 57.387 56.400 -0.081 0.000 0.810 90 E CB -0.111 29.548 29.700 -0.068 0.000 0.742 90 E HN 0.410 nan 8.360 nan 0.000 0.466 91 R N 0.977 121.454 120.500 -0.038 0.000 2.062 91 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 91 R C 2.488 178.792 176.300 0.005 0.000 1.136 91 R CA 1.740 57.836 56.100 -0.008 0.000 0.948 91 R CB -0.143 30.163 30.300 0.009 0.000 0.845 91 R HN 0.235 nan 8.270 nan 0.000 0.430 92 V N -0.804 119.116 119.914 0.010 0.000 2.871 92 V HA -0.016 4.104 4.120 -0.001 0.000 0.256 92 V C 1.658 177.764 176.094 0.021 0.000 1.082 92 V CA 1.749 64.070 62.300 0.035 0.000 1.105 92 V CB -0.543 31.329 31.823 0.081 0.000 0.713 92 V HN 0.249 nan 8.190 nan 0.000 0.473 93 N N 0.761 119.455 118.700 -0.011 0.000 2.197 93 N HA 0.031 4.771 4.740 -0.001 0.000 0.184 93 N C 0.727 176.240 175.510 0.005 0.000 1.030 93 N CA 1.274 54.321 53.050 -0.005 0.000 0.851 93 N CB -0.077 38.389 38.487 -0.035 0.000 1.003 93 N HN 0.453 nan 8.380 nan 0.000 0.430 94 V N 0.000 119.912 119.914 -0.004 0.000 2.409 94 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 94 V CA 0.000 62.301 62.300 0.001 0.000 1.235 94 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 94 V HN 0.000 nan 8.190 nan 0.000 0.556