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 1mhx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHAMD TYKLFIVIGD RVVVVTTEAV DAATAEKVFK QYANDNGVDG DATA SEQUENCE EWTYDDAAKT FTVTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.396 176.300 0.160 0.000 1.140 1 M CA 0.000 55.364 55.300 0.108 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 H N 1.737 120.848 119.070 0.067 0.000 3.079 2 H HA 0.829 5.362 4.556 -0.039 0.000 0.356 2 H C -1.882 173.518 175.328 0.120 0.000 1.221 2 H CA 0.307 56.376 56.048 0.034 0.000 1.185 2 H CB 1.568 31.336 29.762 0.009 0.000 1.882 2 H HN 1.498 nan 8.280 nan 0.000 0.543 3 H N 1.839 120.444 119.070 -0.776 0.000 3.046 3 H HA 0.225 4.758 4.556 -0.039 0.000 0.361 3 H C -1.608 173.371 175.328 -0.581 0.000 1.235 3 H CA -0.681 55.066 56.048 -0.502 0.000 1.146 3 H CB 1.909 31.572 29.762 -0.164 0.000 1.859 3 H HN 0.688 nan 8.280 nan 0.000 0.548 4 H N 0.596 119.526 119.070 -0.234 0.000 2.467 4 H HA 0.271 4.808 4.556 -0.031 0.000 0.331 4 H C -1.028 174.248 175.328 -0.087 0.000 1.120 4 H CA -0.218 55.698 56.048 -0.219 0.000 1.270 4 H CB 0.814 30.442 29.762 -0.222 0.000 1.466 4 H HN 0.693 nan 8.280 nan 0.000 0.504 5 H N 4.080 122.745 119.070 -0.674 0.000 2.638 5 H HA 0.221 4.763 4.556 -0.023 0.000 0.303 5 H C -0.738 174.371 175.328 -0.366 0.000 1.034 5 H CA -0.638 55.223 56.048 -0.311 0.000 1.225 5 H CB -0.081 29.566 29.762 -0.191 0.000 1.394 5 H HN 0.653 nan 8.280 nan 0.000 0.477 6 H N 5.847 124.724 119.070 -0.321 0.000 2.934 6 H HA 0.053 4.598 4.556 -0.019 0.000 0.273 6 H C 0.534 175.608 175.328 -0.423 0.000 1.121 6 H CA -0.276 55.680 56.048 -0.153 0.000 1.451 6 H CB -0.040 29.703 29.762 -0.031 0.000 1.469 6 H HN 0.751 nan 8.280 nan 0.000 0.476 7 H N 1.604 120.509 119.070 -0.275 0.000 2.707 7 H HA 0.320 4.859 4.556 -0.028 0.000 0.359 7 H C -0.390 174.914 175.328 -0.039 0.000 1.113 7 H CA -0.661 55.280 56.048 -0.179 0.000 1.422 7 H CB 0.694 30.473 29.762 0.030 0.000 1.443 7 H HN 0.549 nan 8.280 nan 0.000 0.591 8 A N 4.376 127.185 122.820 -0.019 0.000 2.477 8 A HA 0.444 4.743 4.320 -0.035 0.000 0.246 8 A C 0.149 177.686 177.584 -0.078 0.000 1.078 8 A CA -0.126 51.883 52.037 -0.048 0.000 0.770 8 A CB -0.103 18.927 19.000 0.051 0.000 1.011 8 A HN 0.821 nan 8.150 nan 0.000 0.494 9 M N 1.788 121.333 119.600 -0.093 0.000 2.484 9 M HA 0.354 4.813 4.480 -0.035 0.000 0.289 9 M C -1.556 174.761 176.300 0.029 0.000 1.206 9 M CA -0.644 54.640 55.300 -0.025 0.000 0.892 9 M CB 2.580 35.113 32.600 -0.112 0.000 1.712 9 M HN 0.642 nan 8.290 nan 0.000 0.462 10 D N 1.199 121.669 120.400 0.116 0.000 2.350 10 D HA 0.471 5.090 4.640 -0.035 0.000 0.238 10 D C -0.550 175.786 176.300 0.061 0.000 0.989 10 D CA -0.087 53.938 54.000 0.041 0.000 0.921 10 D CB 2.184 42.969 40.800 -0.026 0.000 1.297 10 D HN 0.645 nan 8.370 nan 0.000 0.490 11 T N -1.061 113.467 114.554 -0.045 0.000 2.889 11 T HA 0.498 4.827 4.350 -0.035 0.000 0.291 11 T C -0.514 174.127 174.700 -0.099 0.000 0.995 11 T CA -0.319 61.790 62.100 0.015 0.000 1.092 11 T CB 0.426 69.296 68.868 0.004 0.000 0.954 11 T HN 0.176 nan 8.240 nan 0.000 0.506 12 Y N 0.146 120.537 120.300 0.152 0.000 2.485 12 Y HA 0.649 5.175 4.550 -0.041 0.000 0.345 12 Y C 0.639 176.789 175.900 0.417 0.000 0.998 12 Y CA -0.955 57.339 58.100 0.323 0.000 1.059 12 Y CB 1.635 40.354 38.460 0.431 0.000 1.234 12 Y HN 1.014 nan 8.280 nan 0.000 0.461 13 K N 1.867 122.582 120.400 0.525 0.000 2.259 13 K HA 0.848 5.147 4.320 -0.035 0.000 0.249 13 K C -2.047 174.587 176.600 0.056 0.000 0.942 13 K CA -0.851 55.568 56.287 0.220 0.000 0.816 13 K CB 1.826 34.325 32.500 -0.003 0.000 1.155 13 K HN 0.614 nan 8.250 nan 0.000 0.428 14 L N 1.861 122.812 121.223 -0.453 0.000 2.372 14 L HA 0.690 5.009 4.340 -0.035 0.000 0.273 14 L C -1.723 174.921 176.870 -0.376 0.000 0.989 14 L CA -0.793 53.659 54.840 -0.647 0.000 0.841 14 L CB 0.851 41.973 42.059 -1.562 0.000 1.225 14 L HN 0.624 nan 8.230 nan 0.000 0.414 15 F N 6.503 126.396 119.950 -0.094 0.000 2.334 15 F HA 0.490 4.998 4.527 -0.031 0.000 0.367 15 F C 0.329 176.117 175.800 -0.020 0.000 1.115 15 F CA -0.453 57.525 58.000 -0.036 0.000 1.116 15 F CB 0.889 39.895 39.000 0.011 0.000 1.230 15 F HN 0.351 nan 8.300 nan 0.000 0.484 16 I N 2.939 123.589 120.570 0.133 0.000 2.371 16 I HA 0.356 4.505 4.170 -0.035 0.000 0.282 16 I C -0.722 175.463 176.117 0.114 0.000 1.031 16 I CA -0.910 60.453 61.300 0.105 0.000 1.180 16 I CB 1.041 39.075 38.000 0.056 0.000 1.336 16 I HN 0.040 nan 8.210 nan 0.000 0.467 17 V N 7.480 127.464 119.914 0.116 0.000 2.287 17 V HA 0.215 4.314 4.120 -0.035 0.000 0.246 17 V C 0.290 176.426 176.094 0.070 0.000 1.165 17 V CA 0.052 62.406 62.300 0.090 0.000 1.088 17 V CB 0.520 32.384 31.823 0.069 0.000 1.242 17 V HN 0.665 nan 8.190 nan 0.000 0.497 18 I N 4.677 125.286 120.570 0.064 0.000 2.330 18 I HA 0.646 4.795 4.170 -0.035 0.000 0.289 18 I C 1.235 177.377 176.117 0.042 0.000 1.001 18 I CA 0.639 61.971 61.300 0.052 0.000 1.193 18 I CB 0.769 38.800 38.000 0.052 0.000 1.345 18 I HN 0.704 nan 8.210 nan 0.000 0.461 19 G N 6.727 115.549 108.800 0.036 0.000 2.793 19 G HA2 -0.367 3.571 3.960 -0.035 0.000 0.334 19 G HA3 -0.367 3.571 3.960 -0.035 0.000 0.334 19 G C 0.675 175.592 174.900 0.028 0.000 1.186 19 G CA 0.778 45.895 45.100 0.029 0.000 0.960 19 G HN 0.624 nan 8.290 nan 0.000 0.562 20 D N 0.780 121.196 120.400 0.027 0.000 2.379 20 D HA 0.120 4.739 4.640 -0.035 0.000 0.218 20 D C 1.563 177.881 176.300 0.030 0.000 1.006 20 D CA 0.252 54.267 54.000 0.025 0.000 0.893 20 D CB 0.557 41.370 40.800 0.021 0.000 1.019 20 D HN 0.284 nan 8.370 nan 0.000 0.503 21 R N 0.883 121.404 120.500 0.034 0.000 2.407 21 R HA 0.437 4.756 4.340 -0.035 0.000 0.303 21 R C -0.919 175.412 176.300 0.053 0.000 0.981 21 R CA -0.400 55.724 56.100 0.040 0.000 0.905 21 R CB 2.097 32.419 30.300 0.036 0.000 1.099 21 R HN -0.231 nan 8.270 nan 0.000 0.459 22 V N 5.018 124.970 119.914 0.063 0.000 2.370 22 V HA 0.295 4.394 4.120 -0.035 0.000 0.279 22 V C -0.377 175.765 176.094 0.080 0.000 1.029 22 V CA -0.562 61.794 62.300 0.092 0.000 0.870 22 V CB 1.631 33.526 31.823 0.120 0.000 0.984 22 V HN 0.457 nan 8.190 nan 0.000 0.451 23 V N 5.983 125.938 119.914 0.068 0.000 2.459 23 V HA 0.490 4.589 4.120 -0.035 0.000 0.295 23 V C -0.242 175.819 176.094 -0.056 0.000 1.029 23 V CA -0.627 61.684 62.300 0.018 0.000 0.874 23 V CB 2.044 33.884 31.823 0.028 0.000 0.985 23 V HN 0.577 nan 8.190 nan 0.000 0.438 24 V N 5.558 125.385 119.914 -0.145 0.000 2.357 24 V HA 0.467 4.566 4.120 -0.035 0.000 0.284 24 V C -0.219 175.712 176.094 -0.272 0.000 1.018 24 V CA -0.554 61.528 62.300 -0.363 0.000 0.841 24 V CB 1.687 33.208 31.823 -0.505 0.000 0.991 24 V HN 0.612 nan 8.190 nan 0.000 0.437 25 V N 4.417 124.142 119.914 -0.315 0.000 2.417 25 V HA 0.611 4.710 4.120 -0.035 0.000 0.291 25 V C 0.425 176.455 176.094 -0.106 0.000 1.024 25 V CA -0.389 61.767 62.300 -0.240 0.000 0.861 25 V CB 1.970 33.550 31.823 -0.405 0.000 0.985 25 V HN 0.993 nan 8.190 nan 0.000 0.436 26 T N 0.821 115.370 114.554 -0.008 0.000 2.918 26 T HA 0.805 5.133 4.350 -0.035 0.000 0.286 26 T C -0.293 174.476 174.700 0.114 0.000 1.026 26 T CA -0.631 61.536 62.100 0.112 0.000 1.031 26 T CB 2.146 71.033 68.868 0.031 0.000 1.046 26 T HN 0.701 nan 8.240 nan 0.000 0.479 27 T N 0.112 114.738 114.554 0.120 0.000 2.731 27 T HA 0.525 4.853 4.350 -0.035 0.000 0.300 27 T C -2.043 172.667 174.700 0.018 0.000 1.283 27 T CA -0.754 61.322 62.100 -0.040 0.000 1.005 27 T CB 1.738 70.412 68.868 -0.324 0.000 1.420 27 T HN 0.954 nan 8.240 nan 0.000 0.503 28 E N 0.989 121.179 120.200 -0.016 0.000 2.256 28 E HA 0.793 5.122 4.350 -0.035 0.000 0.267 28 E C -1.215 175.403 176.600 0.030 0.000 0.892 28 E CA -1.061 55.370 56.400 0.051 0.000 0.775 28 E CB 1.980 31.686 29.700 0.009 0.000 1.207 28 E HN 0.883 nan 8.360 nan 0.000 0.420 29 A N 1.694 124.587 122.820 0.122 0.000 2.608 29 A HA 0.385 4.684 4.320 -0.035 0.000 0.292 29 A C 0.101 177.775 177.584 0.150 0.000 1.066 29 A CA -0.222 51.846 52.037 0.053 0.000 0.676 29 A CB 1.399 20.299 19.000 -0.168 0.000 1.277 29 A HN 0.458 nan 8.150 nan 0.000 0.413 30 V N 0.309 120.316 119.914 0.154 0.000 2.515 30 V HA 0.092 4.191 4.120 -0.035 0.000 0.250 30 V C 0.438 176.629 176.094 0.162 0.000 1.058 30 V CA 3.103 65.522 62.300 0.197 0.000 1.064 30 V CB -0.798 31.161 31.823 0.226 0.000 0.675 30 V HN 1.128 nan 8.190 nan 0.000 0.461 31 D N -3.606 116.834 120.400 0.066 0.000 2.692 31 D HA 0.442 5.061 4.640 -0.035 0.000 0.303 31 D C 0.547 176.714 176.300 -0.223 0.000 1.278 31 D CA 0.067 54.105 54.000 0.064 0.000 0.852 31 D CB 0.922 41.761 40.800 0.065 0.000 1.375 31 D HN -0.002 nan 8.370 nan 0.000 0.453 32 A N 0.156 122.906 122.820 -0.117 0.000 1.908 32 A HA 0.125 4.424 4.320 -0.035 0.000 0.218 32 A C 2.145 179.584 177.584 -0.241 0.000 1.181 32 A CA 2.947 54.805 52.037 -0.298 0.000 0.627 32 A CB -1.381 17.542 19.000 -0.129 0.000 0.818 32 A HN 0.826 nan 8.150 nan 0.000 0.445 33 A N -1.128 121.616 122.820 -0.127 0.000 1.933 33 A HA -0.083 4.216 4.320 -0.035 0.000 0.218 33 A C 2.297 179.790 177.584 -0.152 0.000 1.175 33 A CA 2.296 54.279 52.037 -0.091 0.000 0.628 33 A CB -1.194 17.784 19.000 -0.036 0.000 0.814 33 A HN 0.443 nan 8.150 nan 0.000 0.444 34 T N 0.167 114.613 114.554 -0.181 0.000 2.777 34 T HA 0.039 4.368 4.350 -0.035 0.000 0.266 34 T C 2.231 176.738 174.700 -0.323 0.000 1.040 34 T CA 1.411 63.391 62.100 -0.200 0.000 1.141 34 T CB -0.403 68.380 68.868 -0.142 0.000 0.868 34 T HN 0.584 nan 8.240 nan 0.000 0.444 35 A N 1.610 124.148 122.820 -0.471 0.000 1.933 35 A HA -0.132 4.166 4.320 -0.035 0.000 0.218 35 A C 2.312 179.487 177.584 -0.681 0.000 1.175 35 A CA 1.530 53.172 52.037 -0.657 0.000 0.628 35 A CB -0.492 17.998 19.000 -0.850 0.000 0.814 35 A HN 0.397 nan 8.150 nan 0.000 0.444 36 E N 0.651 120.553 120.200 -0.497 0.000 2.077 36 E HA -0.213 4.116 4.350 -0.035 0.000 0.193 36 E C 1.872 178.201 176.600 -0.451 0.000 0.989 36 E CA 1.608 57.648 56.400 -0.601 0.000 0.800 36 E CB -0.222 29.310 29.700 -0.279 0.000 0.746 36 E HN 0.673 nan 8.360 nan 0.000 0.452 37 K N 0.014 120.229 120.400 -0.309 0.000 2.026 37 K HA -0.105 4.194 4.320 -0.035 0.000 0.208 37 K C 2.325 178.786 176.600 -0.231 0.000 1.048 37 K CA 1.464 57.620 56.287 -0.220 0.000 0.929 37 K CB -0.145 32.258 32.500 -0.161 0.000 0.713 37 K HN -0.002 nan 8.250 nan 0.000 0.439 38 V N 0.896 120.622 119.914 -0.314 0.000 2.287 38 V HA -0.238 3.860 4.120 -0.035 0.000 0.248 38 V C 2.065 178.017 176.094 -0.237 0.000 1.053 38 V CA 1.759 63.871 62.300 -0.312 0.000 1.027 38 V CB -0.520 31.015 31.823 -0.480 0.000 0.646 38 V HN 0.158 nan 8.190 nan 0.000 0.447 39 F N 1.153 120.903 119.950 -0.334 0.000 2.293 39 F HA -0.040 4.468 4.527 -0.032 0.000 0.300 39 F C 2.450 178.096 175.800 -0.257 0.000 1.086 39 F CA 1.215 59.013 58.000 -0.337 0.000 1.375 39 F CB -1.244 37.380 39.000 -0.626 0.000 1.045 39 F HN 0.197 nan 8.300 nan 0.000 0.516 40 K N -0.114 120.198 120.400 -0.147 0.000 2.025 40 K HA -0.176 4.123 4.320 -0.035 0.000 0.207 40 K C 1.966 178.535 176.600 -0.051 0.000 1.049 40 K CA 1.636 57.835 56.287 -0.147 0.000 0.933 40 K CB -1.159 31.230 32.500 -0.185 0.000 0.714 40 K HN 0.280 nan 8.250 nan 0.000 0.438 41 Q N -1.025 118.751 119.800 -0.041 0.000 2.079 41 Q HA -0.096 4.223 4.340 -0.035 0.000 0.200 41 Q C 1.955 177.961 176.000 0.009 0.000 0.974 41 Q CA 2.014 57.803 55.803 -0.022 0.000 0.840 41 Q CB -0.594 28.125 28.738 -0.031 0.000 0.898 41 Q HN 0.727 nan 8.270 nan 0.000 0.430 42 Y N -0.075 120.201 120.300 -0.040 0.000 2.181 42 Y HA -0.177 4.351 4.550 -0.036 0.000 0.288 42 Y C 1.980 177.873 175.900 -0.011 0.000 1.146 42 Y CA 1.874 59.972 58.100 -0.004 0.000 1.164 42 Y CB -0.552 37.948 38.460 0.067 0.000 0.982 42 Y HN 0.188 nan 8.280 nan 0.000 0.515 43 A N 0.163 123.057 122.820 0.123 0.000 1.902 43 A HA -0.243 4.056 4.320 -0.035 0.000 0.217 43 A C 2.092 179.648 177.584 -0.047 0.000 1.181 43 A CA 1.958 54.019 52.037 0.040 0.000 0.623 43 A CB -1.081 17.937 19.000 0.030 0.000 0.818 43 A HN 0.625 nan 8.150 nan 0.000 0.443 44 N N 0.184 118.856 118.700 -0.046 0.000 2.142 44 N HA -0.142 4.577 4.740 -0.035 0.000 0.186 44 N C 1.112 176.572 175.510 -0.084 0.000 1.023 44 N CA 1.743 54.763 53.050 -0.050 0.000 0.852 44 N CB -0.266 38.199 38.487 -0.036 0.000 0.998 44 N HN 0.375 nan 8.380 nan 0.000 0.424 45 D N -0.401 119.923 120.400 -0.126 0.000 2.264 45 D HA -0.051 4.568 4.640 -0.035 0.000 0.208 45 D C 0.307 176.489 176.300 -0.198 0.000 0.966 45 D CA 0.796 54.703 54.000 -0.156 0.000 0.864 45 D CB -0.173 40.520 40.800 -0.180 0.000 0.933 45 D HN 0.433 nan 8.370 nan 0.000 0.499 46 N N -0.309 118.240 118.700 -0.251 0.000 2.282 46 N HA 0.134 4.853 4.740 -0.035 0.000 0.240 46 N C 0.663 176.105 175.510 -0.114 0.000 1.182 46 N CA 0.114 53.029 53.050 -0.226 0.000 0.874 46 N CB 1.616 39.870 38.487 -0.387 0.000 1.126 46 N HN 0.022 nan 8.380 nan 0.000 0.516 47 G N 1.204 109.956 108.800 -0.080 0.000 2.323 47 G HA2 -0.259 3.680 3.960 -0.035 0.000 0.292 47 G HA3 -0.259 3.680 3.960 -0.035 0.000 0.292 47 G C -0.019 174.872 174.900 -0.015 0.000 1.040 47 G CA 0.094 45.171 45.100 -0.038 0.000 0.942 47 G HN 0.180 nan 8.290 nan 0.000 0.506 48 V N 0.285 120.193 119.914 -0.009 0.000 2.406 48 V HA 0.485 4.584 4.120 -0.035 0.000 0.272 48 V C 0.298 176.414 176.094 0.036 0.000 1.043 48 V CA -0.249 62.066 62.300 0.024 0.000 0.915 48 V CB 1.639 33.489 31.823 0.045 0.000 0.988 48 V HN 0.433 nan 8.190 nan 0.000 0.466 49 D N 2.636 123.063 120.400 0.045 0.000 2.342 49 D HA 0.820 5.438 4.640 -0.035 0.000 0.243 49 D C 0.130 176.477 176.300 0.078 0.000 1.019 49 D CA 0.780 54.815 54.000 0.057 0.000 0.864 49 D CB 1.994 42.820 40.800 0.043 0.000 1.315 49 D HN 0.911 nan 8.370 nan 0.000 0.468 50 G N 1.268 110.127 108.800 0.099 0.000 2.369 50 G HA2 0.171 4.109 3.960 -0.035 0.000 0.295 50 G HA3 0.171 4.109 3.960 -0.035 0.000 0.295 50 G C -1.508 173.492 174.900 0.167 0.000 1.298 50 G CA -0.867 44.302 45.100 0.114 0.000 0.940 50 G HN 0.351 nan 8.290 nan 0.000 0.536 51 E N 0.205 120.496 120.200 0.151 0.000 2.214 51 E HA 0.530 4.859 4.350 -0.035 0.000 0.274 51 E C -0.195 176.546 176.600 0.236 0.000 0.977 51 E CA -0.497 55.992 56.400 0.148 0.000 0.827 51 E CB 1.674 31.400 29.700 0.043 0.000 1.130 51 E HN 0.665 nan 8.360 nan 0.000 0.394 52 W N 0.804 122.161 121.300 0.094 0.000 2.820 52 W HA 0.681 5.322 4.660 -0.031 0.000 0.350 52 W C -0.670 175.941 176.519 0.153 0.000 1.116 52 W CA -0.984 56.443 57.345 0.136 0.000 1.146 52 W CB 0.431 29.997 29.460 0.177 0.000 1.433 52 W HN 0.402 nan 8.180 nan 0.000 0.561 53 T N -0.955 113.855 114.554 0.426 0.000 2.883 53 T HA 0.613 4.942 4.350 -0.035 0.000 0.296 53 T C -1.997 173.014 174.700 0.517 0.000 1.117 53 T CA -0.546 61.705 62.100 0.251 0.000 1.006 53 T CB 2.819 71.756 68.868 0.115 0.000 1.191 53 T HN 0.572 nan 8.240 nan 0.000 0.508 54 Y N 0.706 121.109 120.300 0.172 0.000 2.457 54 Y HA 0.577 5.105 4.550 -0.036 0.000 0.343 54 Y C -1.771 174.107 175.900 -0.037 0.000 0.994 54 Y CA -1.335 56.771 58.100 0.010 0.000 1.031 54 Y CB 2.118 40.558 38.460 -0.034 0.000 1.246 54 Y HN 0.858 nan 8.280 nan 0.000 0.449 55 D N 4.574 124.508 120.400 -0.777 0.000 2.461 55 D HA 0.139 4.758 4.640 -0.035 0.000 0.240 55 D C 0.174 175.889 176.300 -0.974 0.000 1.094 55 D CA -0.083 53.552 54.000 -0.609 0.000 0.868 55 D CB 1.336 41.964 40.800 -0.286 0.000 1.062 55 D HN 0.859 nan 8.370 nan 0.000 0.530 56 D N 2.942 122.815 120.400 -0.878 0.000 2.097 56 D HA -0.150 4.469 4.640 -0.035 0.000 0.195 56 D C 1.868 178.042 176.300 -0.209 0.000 0.989 56 D CA 1.683 55.370 54.000 -0.522 0.000 0.827 56 D CB 0.337 41.092 40.800 -0.075 0.000 0.966 56 D HN 0.439 nan 8.370 nan 0.000 0.456 57 A N 0.272 122.993 122.820 -0.165 0.000 1.940 57 A HA -0.029 4.270 4.320 -0.035 0.000 0.219 57 A C 2.252 179.777 177.584 -0.097 0.000 1.176 57 A CA 2.179 54.159 52.037 -0.094 0.000 0.631 57 A CB -0.877 18.077 19.000 -0.077 0.000 0.814 57 A HN 0.334 nan 8.150 nan 0.000 0.446 58 A N -1.638 121.103 122.820 -0.131 0.000 2.218 58 A HA 0.272 4.571 4.320 -0.035 0.000 0.209 58 A C 1.025 178.570 177.584 -0.065 0.000 1.168 58 A CA 0.720 52.708 52.037 -0.081 0.000 0.804 58 A CB -0.352 18.613 19.000 -0.058 0.000 0.834 58 A HN 0.474 nan 8.150 nan 0.000 0.482 59 K N 0.134 120.470 120.400 -0.106 0.000 3.071 59 K HA -0.141 4.157 4.320 -0.035 0.000 0.262 59 K C -0.821 175.925 176.600 0.245 0.000 0.977 59 K CA 1.079 57.394 56.287 0.047 0.000 0.721 59 K CB -2.148 30.165 32.500 -0.312 0.000 1.293 59 K HN 0.470 nan 8.250 nan 0.000 0.475 60 T N 0.437 115.056 114.554 0.108 0.000 2.848 60 T HA 0.578 4.907 4.350 -0.035 0.000 0.285 60 T C -0.459 174.393 174.700 0.253 0.000 0.995 60 T CA -0.564 61.694 62.100 0.263 0.000 0.970 60 T CB 0.665 69.690 68.868 0.261 0.000 0.976 60 T HN 0.071 nan 8.240 nan 0.000 0.441 61 F N 1.556 121.746 119.950 0.401 0.000 2.422 61 F HA 0.604 5.108 4.527 -0.037 0.000 0.333 61 F C 0.959 176.907 175.800 0.247 0.000 1.095 61 F CA -0.657 57.569 58.000 0.378 0.000 1.038 61 F CB 1.835 40.952 39.000 0.195 0.000 1.156 61 F HN 0.341 nan 8.300 nan 0.000 0.483 62 T N 2.431 117.258 114.554 0.455 0.000 2.848 62 T HA 0.568 4.896 4.350 -0.035 0.000 0.285 62 T C -0.993 173.896 174.700 0.315 0.000 0.995 62 T CA -0.628 61.664 62.100 0.320 0.000 0.970 62 T CB 1.729 70.719 68.868 0.202 0.000 0.976 62 T HN 0.247 nan 8.240 nan 0.000 0.441 63 V N 2.969 123.025 119.914 0.236 0.000 2.417 63 V HA 0.624 4.722 4.120 -0.035 0.000 0.291 63 V C 0.336 176.524 176.094 0.155 0.000 1.024 63 V CA -0.454 61.980 62.300 0.223 0.000 0.861 63 V CB 1.821 33.743 31.823 0.166 0.000 0.985 63 V HN 0.943 nan 8.190 nan 0.000 0.436 64 T N 3.184 117.820 114.554 0.138 0.000 2.942 64 T HA 0.719 5.048 4.350 -0.035 0.000 0.289 64 T C 0.135 174.882 174.700 0.079 0.000 1.044 64 T CA 0.931 63.085 62.100 0.091 0.000 1.023 64 T CB 1.534 70.443 68.868 0.068 0.000 1.123 64 T HN 1.506 nan 8.240 nan 0.000 0.512 65 E N 0.000 120.235 120.200 0.058 0.000 0.000 65 E HA 0.000 4.329 4.350 -0.035 0.000 0.000 65 E CA 0.000 56.430 56.400 0.050 0.000 0.000 65 E CB 0.000 29.727 29.700 0.045 0.000 0.000 65 E HN 0.000 nan 8.360 nan 0.000 0.000