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 3ige_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGYVNIKTFT HPAGEGKEVK GMEVSVPFEI YSNEHRIADA HYQTFPSEKA DATA SEQUENCE AYTTVVTDAA DWRTKNAAMF TPTPV 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 0.000 2 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 2 G C 0.000 174.790 174.900 -0.183 0.000 0.000 2 G CA 0.000 45.033 45.100 -0.111 0.000 0.000 3 G N -1.631 107.046 108.800 -0.204 0.000 2.584 3 G HA2 0.235 4.193 3.960 -0.004 0.000 0.229 3 G HA3 0.235 4.193 3.960 -0.004 0.000 0.229 3 G C -0.802 173.877 174.900 -0.367 0.000 1.320 3 G CA 0.225 45.200 45.100 -0.207 0.000 0.891 3 G HN 1.469 nan 8.290 nan 0.000 0.573 4 Y N -1.773 118.462 120.300 -0.109 0.000 2.536 4 Y HA 0.596 5.143 4.550 -0.004 0.000 0.347 4 Y C 0.430 176.189 175.900 -0.235 0.000 1.000 4 Y CA -0.876 57.134 58.100 -0.151 0.000 1.051 4 Y CB 2.481 40.833 38.460 -0.181 0.000 1.259 4 Y HN 0.446 nan 8.280 nan 0.000 0.468 5 V N 3.265 123.085 119.914 -0.156 0.000 2.311 5 V HA 0.252 4.370 4.120 -0.004 0.000 0.275 5 V C -0.693 175.178 176.094 -0.371 0.000 1.022 5 V CA -1.121 60.951 62.300 -0.380 0.000 0.830 5 V CB 0.401 31.756 31.823 -0.780 0.000 1.012 5 V HN 0.682 nan 8.190 nan 0.000 0.452 6 N N 6.183 124.617 118.700 -0.442 0.000 2.401 6 N HA 0.413 5.150 4.740 -0.004 0.000 0.255 6 N C -0.551 174.963 175.510 0.006 0.000 1.110 6 N CA 0.026 52.895 53.050 -0.301 0.000 0.949 6 N CB 1.620 39.566 38.487 -0.902 0.000 1.110 6 N HN 0.545 nan 8.380 nan 0.000 0.490 7 I N 1.271 121.918 120.570 0.129 0.000 2.378 7 I HA 0.278 4.446 4.170 -0.004 0.000 0.291 7 I C 0.372 176.495 176.117 0.010 0.000 0.992 7 I CA -0.671 60.683 61.300 0.090 0.000 1.154 7 I CB 1.581 39.602 38.000 0.035 0.000 1.315 7 I HN 0.163 nan 8.210 nan 0.000 0.448 8 K N 5.665 126.064 120.400 -0.001 0.000 2.483 8 K HA 0.414 4.732 4.320 -0.004 0.000 0.256 8 K C -0.522 175.854 176.600 -0.373 0.000 0.961 8 K CA -0.418 55.758 56.287 -0.186 0.000 0.873 8 K CB 1.293 33.759 32.500 -0.056 0.000 1.107 8 K HN 0.766 nan 8.250 nan 0.000 0.432 9 T N 0.773 115.142 114.554 -0.308 0.000 2.882 9 T HA 0.472 4.820 4.350 -0.004 0.000 0.287 9 T C -0.154 174.370 174.700 -0.293 0.000 0.992 9 T CA -0.623 61.271 62.100 -0.343 0.000 1.076 9 T CB 0.321 69.121 68.868 -0.113 0.000 0.961 9 T HN 0.199 nan 8.240 nan 0.000 0.490 10 F N 0.829 120.895 119.950 0.194 0.000 2.404 10 F HA 0.430 4.954 4.527 -0.005 0.000 0.339 10 F C 1.276 177.193 175.800 0.194 0.000 1.105 10 F CA -1.149 56.951 58.000 0.167 0.000 1.087 10 F CB 0.606 39.717 39.000 0.185 0.000 1.143 10 F HN 0.537 nan 8.300 nan 0.000 0.491 11 T N 2.357 117.065 114.554 0.257 0.000 2.940 11 T HA 0.333 4.680 4.350 -0.004 0.000 0.309 11 T C -0.585 174.178 174.700 0.105 0.000 1.056 11 T CA 0.221 62.369 62.100 0.079 0.000 1.137 11 T CB -0.273 68.611 68.868 0.027 0.000 0.976 11 T HN 0.789 nan 8.240 nan 0.000 0.547 12 H N -0.206 118.813 119.070 -0.085 0.000 3.064 12 H HA 0.542 5.097 4.556 -0.002 0.000 0.352 12 H C -3.378 171.886 175.328 -0.108 0.000 1.260 12 H CA -2.423 53.533 56.048 -0.154 0.000 1.160 12 H CB 0.196 29.663 29.762 -0.491 0.000 1.879 12 H HN 0.263 nan 8.280 nan 0.000 0.544 13 P HA 0.303 nan 4.420 nan 0.000 0.268 13 P C -0.576 176.752 177.300 0.046 0.000 1.205 13 P CA -0.114 62.988 63.100 0.003 0.000 0.771 13 P CB 0.853 32.575 31.700 0.037 0.000 0.858 14 A N 2.894 125.717 122.820 0.005 0.000 3.355 14 A HA 0.638 4.956 4.320 -0.004 0.000 0.290 14 A C 0.248 177.851 177.584 0.030 0.000 0.973 14 A CA 0.070 52.132 52.037 0.043 0.000 0.933 14 A CB -0.596 18.413 19.000 0.014 0.000 1.138 14 A HN 0.787 nan 8.150 nan 0.000 0.490 15 G N 0.054 108.874 108.800 0.034 0.000 2.788 15 G HA2 0.020 3.978 3.960 -0.004 0.000 0.686 15 G HA3 0.020 3.978 3.960 -0.004 0.000 0.686 15 G C -0.441 174.468 174.900 0.014 0.000 1.147 15 G CA -0.290 44.825 45.100 0.025 0.000 0.755 15 G HN 0.868 nan 8.290 nan 0.000 0.634 16 E N 0.658 120.866 120.200 0.014 0.000 2.406 16 E HA 0.401 4.749 4.350 -0.004 0.000 0.258 16 E C 1.556 178.158 176.600 0.004 0.000 1.043 16 E CA 1.444 57.850 56.400 0.009 0.000 0.929 16 E CB -0.265 29.441 29.700 0.010 0.000 0.969 16 E HN 2.281 nan 8.360 nan 0.000 0.462 17 G N 3.950 112.750 108.800 -0.000 0.000 2.213 17 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.226 17 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.226 17 G C 0.027 174.921 174.900 -0.010 0.000 0.992 17 G CA 0.267 45.364 45.100 -0.004 0.000 0.632 17 G HN 0.526 nan 8.290 nan 0.000 0.511 18 K N 0.261 120.654 120.400 -0.012 0.000 2.433 18 K HA 0.730 5.048 4.320 -0.004 0.000 0.252 18 K C -0.064 176.514 176.600 -0.038 0.000 1.015 18 K CA -0.440 55.834 56.287 -0.022 0.000 0.860 18 K CB 2.026 34.517 32.500 -0.015 0.000 1.359 18 K HN 0.503 nan 8.250 nan 0.000 0.452 19 E N -1.381 118.779 120.200 -0.066 0.000 2.377 19 E HA 0.484 4.832 4.350 -0.004 0.000 0.266 19 E C -1.520 174.966 176.600 -0.190 0.000 1.111 19 E CA -1.026 55.299 56.400 -0.125 0.000 0.889 19 E CB 1.387 31.019 29.700 -0.113 0.000 1.644 19 E HN 0.120 nan 8.360 nan 0.000 0.464 20 V N 1.225 120.929 119.914 -0.351 0.000 2.462 20 V HA 0.310 4.428 4.120 -0.004 0.000 0.288 20 V C -0.803 175.105 176.094 -0.310 0.000 1.020 20 V CA -0.911 61.167 62.300 -0.370 0.000 0.857 20 V CB 1.363 32.856 31.823 -0.549 0.000 1.013 20 V HN 0.516 nan 8.190 nan 0.000 0.431 21 K N 3.179 123.476 120.400 -0.172 0.000 2.416 21 K HA 0.418 4.736 4.320 -0.004 0.000 0.283 21 K C 0.950 177.494 176.600 -0.093 0.000 1.037 21 K CA 0.137 56.358 56.287 -0.110 0.000 0.995 21 K CB 0.921 33.375 32.500 -0.076 0.000 0.938 21 K HN 0.857 nan 8.250 nan 0.000 0.475 22 G N 2.722 111.495 108.800 -0.045 0.000 2.699 22 G HA2 0.315 4.273 3.960 -0.004 0.000 0.246 22 G HA3 0.315 4.273 3.960 -0.004 0.000 0.246 22 G C -0.082 174.782 174.900 -0.060 0.000 1.219 22 G CA -0.363 44.721 45.100 -0.026 0.000 0.866 22 G HN 0.705 nan 8.290 nan 0.000 0.572 23 M N -1.578 117.967 119.600 -0.092 0.000 2.721 23 M HA 0.704 5.182 4.480 -0.004 0.000 0.271 23 M C -1.668 174.509 176.300 -0.206 0.000 1.259 23 M CA -0.862 54.368 55.300 -0.116 0.000 0.835 23 M CB 2.441 34.987 32.600 -0.091 0.000 1.689 23 M HN 0.371 nan 8.290 nan 0.000 0.470 24 E N 1.251 121.288 120.200 -0.273 0.000 2.255 24 E HA 0.617 4.964 4.350 -0.004 0.000 0.256 24 E C -1.827 174.564 176.600 -0.349 0.000 0.887 24 E CA -0.799 55.237 56.400 -0.606 0.000 0.782 24 E CB 3.112 32.255 29.700 -0.928 0.000 1.214 24 E HN 0.519 nan 8.360 nan 0.000 0.417 25 V N 2.029 121.845 119.914 -0.165 0.000 2.760 25 V HA 0.457 4.574 4.120 -0.004 0.000 0.309 25 V C -1.206 174.980 176.094 0.154 0.000 1.077 25 V CA -0.406 61.932 62.300 0.063 0.000 0.910 25 V CB 2.339 34.223 31.823 0.102 0.000 1.008 25 V HN 0.600 nan 8.190 nan 0.000 0.424 26 S N 5.039 120.813 115.700 0.124 0.000 2.429 26 S HA 0.665 5.132 4.470 -0.004 0.000 0.302 26 S C -0.583 174.044 174.600 0.046 0.000 1.115 26 S CA -0.458 57.761 58.200 0.030 0.000 1.095 26 S CB 1.345 64.471 63.200 -0.124 0.000 0.987 26 S HN 0.674 nan 8.310 nan 0.000 0.474 27 V N 5.589 125.469 119.914 -0.056 0.000 2.417 27 V HA 0.370 4.488 4.120 -0.004 0.000 0.291 27 V C -2.443 173.596 176.094 -0.093 0.000 1.024 27 V CA -2.521 59.681 62.300 -0.162 0.000 0.861 27 V CB 1.272 32.735 31.823 -0.601 0.000 0.985 27 V HN 0.566 nan 8.190 nan 0.000 0.436 28 P HA -0.012 nan 4.420 nan 0.000 0.261 28 P C 0.578 177.778 177.300 -0.165 0.000 1.183 28 P CA 0.215 63.152 63.100 -0.272 0.000 0.761 28 P CB 0.283 31.865 31.700 -0.198 0.000 0.785 29 F N 4.849 124.638 119.950 -0.268 0.000 2.063 29 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 29 F C 1.895 177.663 175.800 -0.054 0.000 1.109 29 F CA 1.922 59.833 58.000 -0.148 0.000 1.212 29 F CB -0.417 38.498 39.000 -0.141 0.000 0.973 29 F HN 0.387 nan 8.300 nan 0.000 0.480 30 E N 0.360 120.501 120.200 -0.098 0.000 2.085 30 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 30 E C 2.396 178.889 176.600 -0.178 0.000 0.994 30 E CA 1.846 58.151 56.400 -0.158 0.000 0.801 30 E CB -0.381 29.308 29.700 -0.018 0.000 0.743 30 E HN 0.525 nan 8.360 nan 0.000 0.453 31 I N 0.189 120.681 120.570 -0.130 0.000 2.226 31 I HA -0.289 3.879 4.170 -0.004 0.000 0.245 31 I C 2.416 178.453 176.117 -0.135 0.000 1.100 31 I CA 1.162 62.410 61.300 -0.087 0.000 1.374 31 I CB -0.265 37.696 38.000 -0.065 0.000 1.057 31 I HN 0.157 nan 8.210 nan 0.000 0.413 32 Y N 1.817 121.865 120.300 -0.419 0.000 2.163 32 Y HA -0.285 4.262 4.550 -0.004 0.000 0.288 32 Y C 2.906 178.692 175.900 -0.191 0.000 1.136 32 Y CA 1.862 59.679 58.100 -0.472 0.000 1.147 32 Y CB -0.291 37.808 38.460 -0.601 0.000 0.987 32 Y HN 0.218 nan 8.280 nan 0.000 0.509 33 S N -0.122 115.360 115.700 -0.364 0.000 2.402 33 S HA -0.175 4.293 4.470 -0.004 0.000 0.229 33 S C 1.773 176.285 174.600 -0.147 0.000 1.021 33 S CA 1.236 59.242 58.200 -0.324 0.000 0.974 33 S CB -0.628 62.164 63.200 -0.680 0.000 0.800 33 S HN 0.480 nan 8.310 nan 0.000 0.484 34 N N 1.932 120.550 118.700 -0.138 0.000 2.166 34 N HA 0.031 4.769 4.740 -0.004 0.000 0.186 34 N C 0.496 175.975 175.510 -0.052 0.000 1.019 34 N CA 1.160 54.167 53.050 -0.071 0.000 0.856 34 N CB -0.134 38.328 38.487 -0.042 0.000 0.993 34 N HN 0.810 nan 8.380 nan 0.000 0.426 35 E N -0.311 119.883 120.200 -0.011 0.000 2.451 35 E HA 0.108 4.456 4.350 -0.004 0.000 0.295 35 E C -1.661 175.023 176.600 0.139 0.000 0.966 35 E CA -0.523 55.863 56.400 -0.023 0.000 0.808 35 E CB 1.035 30.740 29.700 0.008 0.000 1.242 35 E HN 0.357 nan 8.360 nan 0.000 0.412 36 H N 2.177 121.226 119.070 -0.034 0.000 3.060 36 H HA 0.462 5.015 4.556 -0.004 0.000 0.330 36 H C -1.653 173.647 175.328 -0.046 0.000 1.305 36 H CA -1.062 55.005 56.048 0.032 0.000 1.209 36 H CB 1.349 30.950 29.762 -0.269 0.000 1.913 36 H HN 0.545 nan 8.280 nan 0.000 0.534 37 R N 2.591 123.157 120.500 0.110 0.000 2.439 37 R HA 0.571 4.909 4.340 -0.004 0.000 0.310 37 R C -1.266 175.153 176.300 0.199 0.000 0.955 37 R CA -0.649 55.472 56.100 0.035 0.000 0.853 37 R CB 1.022 31.284 30.300 -0.065 0.000 1.171 37 R HN 0.607 nan 8.270 nan 0.000 0.449 38 I N 4.822 125.456 120.570 0.107 0.000 2.382 38 I HA 0.338 4.506 4.170 -0.004 0.000 0.285 38 I C 0.323 176.461 176.117 0.034 0.000 1.007 38 I CA -0.371 61.009 61.300 0.133 0.000 1.142 38 I CB 1.979 40.054 38.000 0.126 0.000 1.289 38 I HN 0.858 nan 8.210 nan 0.000 0.453 39 A N 4.357 127.201 122.820 0.040 0.000 2.026 39 A HA 0.195 4.513 4.320 -0.004 0.000 0.201 39 A C 0.311 177.970 177.584 0.125 0.000 1.318 39 A CA 0.412 52.403 52.037 -0.077 0.000 0.857 39 A CB 0.126 18.828 19.000 -0.497 0.000 0.939 39 A HN 0.715 nan 8.150 nan 0.000 0.476 40 D N -2.460 118.125 120.400 0.308 0.000 2.553 40 D HA 0.616 5.254 4.640 -0.004 0.000 0.249 40 D C 0.158 176.647 176.300 0.314 0.000 1.062 40 D CA 0.003 54.166 54.000 0.272 0.000 1.085 40 D CB 1.259 42.264 40.800 0.343 0.000 1.350 40 D HN 0.036 nan 8.370 nan 0.000 0.575 41 A N -1.049 121.822 122.820 0.084 0.000 2.387 41 A HA 0.056 4.373 4.320 -0.004 0.000 0.234 41 A C 0.250 177.794 177.584 -0.067 0.000 1.253 41 A CA -0.307 51.732 52.037 0.004 0.000 0.894 41 A CB -0.582 18.345 19.000 -0.122 0.000 0.963 41 A HN 0.536 nan 8.150 nan 0.000 0.508 42 H N 0.453 119.632 119.070 0.181 0.000 3.001 42 H HA 0.281 4.836 4.556 -0.002 0.000 0.248 42 H C -0.643 174.740 175.328 0.093 0.000 1.663 42 H CA 0.587 56.764 56.048 0.215 0.000 1.258 42 H CB -0.982 28.794 29.762 0.023 0.000 1.547 42 H HN 0.726 nan 8.280 nan 0.000 0.557 43 Y N -0.887 119.375 120.300 -0.064 0.000 2.705 43 Y HA 0.433 4.981 4.550 -0.004 0.000 0.332 43 Y C -1.433 174.367 175.900 -0.167 0.000 1.221 43 Y CA -1.406 56.484 58.100 -0.349 0.000 1.059 43 Y CB 1.448 39.853 38.460 -0.091 0.000 1.298 43 Y HN 0.129 nan 8.280 nan 0.000 0.459 44 Q N 0.876 120.655 119.800 -0.035 0.000 2.435 44 Q HA 0.770 5.107 4.340 -0.004 0.000 0.282 44 Q C -2.002 174.166 176.000 0.281 0.000 1.020 44 Q CA -0.876 54.979 55.803 0.087 0.000 0.820 44 Q CB 2.742 31.605 28.738 0.209 0.000 1.436 44 Q HN 0.825 nan 8.270 nan 0.000 0.395 45 T N 2.702 117.422 114.554 0.276 0.000 2.916 45 T HA 0.724 5.072 4.350 -0.004 0.000 0.298 45 T C -1.615 173.254 174.700 0.281 0.000 1.031 45 T CA -0.560 61.684 62.100 0.240 0.000 0.993 45 T CB 0.828 69.812 68.868 0.192 0.000 1.045 45 T HN 0.537 nan 8.240 nan 0.000 0.454 46 F N 1.725 121.691 119.950 0.027 0.000 2.604 46 F HA 0.764 5.288 4.527 -0.004 0.000 0.316 46 F C -3.399 172.381 175.800 -0.033 0.000 1.136 46 F CA -2.512 55.489 58.000 -0.000 0.000 0.989 46 F CB 0.997 40.000 39.000 0.004 0.000 1.258 46 F HN 0.259 nan 8.300 nan 0.000 0.451 47 P HA 0.605 nan 4.420 nan 0.000 0.278 47 P C -1.164 176.054 177.300 -0.136 0.000 1.258 47 P CA -0.434 62.557 63.100 -0.182 0.000 0.811 47 P CB 1.729 33.374 31.700 -0.091 0.000 1.063 48 S N -1.820 113.808 115.700 -0.122 0.000 2.586 48 S HA 0.216 4.683 4.470 -0.004 0.000 0.277 48 S C 0.421 175.032 174.600 0.018 0.000 1.131 48 S CA -0.764 57.414 58.200 -0.036 0.000 0.848 48 S CB 0.741 63.916 63.200 -0.043 0.000 1.091 48 S HN 0.321 nan 8.310 nan 0.000 0.453 49 E N 0.853 121.072 120.200 0.032 0.000 2.106 49 E HA 0.005 4.353 4.350 -0.004 0.000 0.192 49 E C 0.131 176.843 176.600 0.186 0.000 0.984 49 E CA 0.940 57.380 56.400 0.067 0.000 0.806 49 E CB 0.033 29.750 29.700 0.029 0.000 0.750 49 E HN 0.495 nan 8.360 nan 0.000 0.458 50 K N 0.031 120.483 120.400 0.088 0.000 2.208 50 K HA 0.558 4.875 4.320 -0.004 0.000 0.247 50 K C -0.891 175.515 176.600 -0.322 0.000 0.953 50 K CA -0.820 55.448 56.287 -0.032 0.000 0.837 50 K CB 1.935 34.398 32.500 -0.061 0.000 1.131 50 K HN -0.064 nan 8.250 nan 0.000 0.431 51 A N 1.036 123.380 122.820 -0.794 0.000 2.492 51 A HA 0.307 4.625 4.320 -0.004 0.000 0.254 51 A C 0.834 178.164 177.584 -0.423 0.000 1.091 51 A CA 0.248 51.792 52.037 -0.821 0.000 0.768 51 A CB 0.138 18.596 19.000 -0.904 0.000 1.028 51 A HN 0.885 nan 8.150 nan 0.000 0.498 52 A N 2.824 125.381 122.820 -0.438 0.000 2.095 52 A HA 0.399 4.717 4.320 -0.004 0.000 0.212 52 A C 0.274 177.611 177.584 -0.412 0.000 1.162 52 A CA 0.673 52.457 52.037 -0.420 0.000 0.753 52 A CB -0.029 18.681 19.000 -0.484 0.000 0.840 52 A HN 0.736 nan 8.150 nan 0.000 0.468 53 Y N -1.716 118.534 120.300 -0.084 0.000 2.528 53 Y HA 0.409 4.957 4.550 -0.002 0.000 0.335 53 Y C 1.762 177.626 175.900 -0.061 0.000 1.093 53 Y CA -0.669 57.404 58.100 -0.045 0.000 1.134 53 Y CB 0.735 39.177 38.460 -0.030 0.000 1.253 53 Y HN -0.013 nan 8.280 nan 0.000 0.478 54 T N -0.335 114.311 114.554 0.154 0.000 2.746 54 T HA -0.079 4.269 4.350 -0.004 0.000 0.267 54 T C 0.440 175.169 174.700 0.048 0.000 1.039 54 T CA 1.520 63.659 62.100 0.065 0.000 1.142 54 T CB -0.284 68.617 68.868 0.055 0.000 0.866 54 T HN 0.571 nan 8.240 nan 0.000 0.444 55 T N 3.308 117.902 114.554 0.066 0.000 2.737 55 T HA 0.432 4.779 4.350 -0.004 0.000 0.296 55 T C -0.410 174.325 174.700 0.059 0.000 0.922 55 T CA -0.273 61.858 62.100 0.051 0.000 1.079 55 T CB 0.794 69.686 68.868 0.041 0.000 0.892 55 T HN -0.076 nan 8.240 nan 0.000 0.514 56 V N 4.847 124.788 119.914 0.045 0.000 2.409 56 V HA 0.259 4.376 4.120 -0.004 0.000 0.291 56 V C 0.413 176.560 176.094 0.088 0.000 1.020 56 V CA -0.995 61.335 62.300 0.049 0.000 0.848 56 V CB 1.805 33.632 31.823 0.006 0.000 0.990 56 V HN 0.678 nan 8.190 nan 0.000 0.430 57 V N 4.947 124.930 119.914 0.114 0.000 2.617 57 V HA 0.021 4.139 4.120 -0.004 0.000 0.304 57 V C 1.679 177.844 176.094 0.118 0.000 1.040 57 V CA 1.337 63.719 62.300 0.136 0.000 1.149 57 V CB 1.249 33.164 31.823 0.153 0.000 0.914 57 V HN 1.145 nan 8.190 nan 0.000 0.487 58 T N 0.311 114.930 114.554 0.107 0.000 3.039 58 T HA 0.162 4.510 4.350 -0.004 0.000 0.250 58 T C 0.208 174.955 174.700 0.077 0.000 1.052 58 T CA 0.595 62.746 62.100 0.085 0.000 1.125 58 T CB 0.105 69.014 68.868 0.068 0.000 0.908 58 T HN 0.817 nan 8.240 nan 0.000 0.473 59 D N -0.872 119.584 120.400 0.094 0.000 2.692 59 D HA 0.650 5.288 4.640 -0.004 0.000 0.303 59 D C 1.072 177.449 176.300 0.129 0.000 1.278 59 D CA -0.330 53.722 54.000 0.086 0.000 0.852 59 D CB 0.749 41.588 40.800 0.064 0.000 1.375 59 D HN 0.012 nan 8.370 nan 0.000 0.453 60 A N 0.041 122.928 122.820 0.112 0.000 1.940 60 A HA 0.108 4.425 4.320 -0.004 0.000 0.219 60 A C 2.123 179.794 177.584 0.144 0.000 1.176 60 A CA 2.599 54.726 52.037 0.150 0.000 0.631 60 A CB -1.355 17.703 19.000 0.095 0.000 0.814 60 A HN 0.743 nan 8.150 nan 0.000 0.446 61 A N -0.320 122.554 122.820 0.090 0.000 1.930 61 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 61 A C 1.866 179.490 177.584 0.067 0.000 1.175 61 A CA 1.999 54.070 52.037 0.057 0.000 0.627 61 A CB -0.567 18.456 19.000 0.037 0.000 0.815 61 A HN 0.503 nan 8.150 nan 0.000 0.443 62 D N -1.280 119.183 120.400 0.105 0.000 2.144 62 D HA -0.188 4.449 4.640 -0.004 0.000 0.199 62 D C 1.739 178.150 176.300 0.186 0.000 0.984 62 D CA 1.245 55.317 54.000 0.120 0.000 0.834 62 D CB -0.359 40.517 40.800 0.126 0.000 0.955 62 D HN 0.690 nan 8.370 nan 0.000 0.465 63 W N 1.171 122.489 121.300 0.030 0.000 2.381 63 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 63 W C 2.013 178.552 176.519 0.033 0.000 1.205 63 W CA 0.499 57.868 57.345 0.040 0.000 1.285 63 W CB -0.142 29.350 29.460 0.054 0.000 1.133 63 W HN -0.087 nan 8.180 nan 0.000 0.521 64 R N -0.084 120.283 120.500 -0.222 0.000 2.127 64 R HA -0.136 4.202 4.340 -0.004 0.000 0.238 64 R C 2.227 178.362 176.300 -0.274 0.000 1.134 64 R CA 2.145 58.034 56.100 -0.352 0.000 0.975 64 R CB -0.611 29.597 30.300 -0.154 0.000 0.865 64 R HN 0.135 nan 8.270 nan 0.000 0.447 65 T N 0.798 115.264 114.554 -0.147 0.000 2.732 65 T HA -0.082 4.266 4.350 -0.004 0.000 0.261 65 T C 1.633 176.255 174.700 -0.131 0.000 1.040 65 T CA 1.128 63.167 62.100 -0.101 0.000 1.145 65 T CB 0.021 68.868 68.868 -0.036 0.000 0.866 65 T HN 0.274 nan 8.240 nan 0.000 0.427 66 K N 1.196 121.529 120.400 -0.112 0.000 2.097 66 K HA -0.037 4.281 4.320 -0.004 0.000 0.205 66 K C 2.298 178.742 176.600 -0.260 0.000 1.050 66 K CA 1.043 57.274 56.287 -0.094 0.000 0.938 66 K CB -0.256 32.294 32.500 0.083 0.000 0.718 66 K HN 0.372 nan 8.250 nan 0.000 0.442 67 N N 0.785 119.122 118.700 -0.604 0.000 2.084 67 N HA -0.174 4.563 4.740 -0.004 0.000 0.190 67 N C 1.828 177.126 175.510 -0.355 0.000 1.030 67 N CA 0.983 53.562 53.050 -0.784 0.000 0.849 67 N CB -0.011 37.614 38.487 -1.437 0.000 1.012 67 N HN 0.171 nan 8.380 nan 0.000 0.423 68 A N 0.542 123.228 122.820 -0.223 0.000 2.015 68 A HA 0.091 4.409 4.320 -0.004 0.000 0.219 68 A C 2.159 179.711 177.584 -0.054 0.000 1.163 68 A CA 1.326 53.355 52.037 -0.013 0.000 0.646 68 A CB -0.586 18.389 19.000 -0.041 0.000 0.806 68 A HN 0.471 nan 8.150 nan 0.000 0.448 69 A N -0.638 122.094 122.820 -0.148 0.000 2.172 69 A HA 0.028 4.346 4.320 -0.004 0.000 0.216 69 A C 1.998 179.448 177.584 -0.224 0.000 1.154 69 A CA 1.281 53.236 52.037 -0.137 0.000 0.701 69 A CB -0.568 18.364 19.000 -0.112 0.000 0.789 69 A HN 0.542 nan 8.150 nan 0.000 0.465 70 M N -1.823 117.512 119.600 -0.441 0.000 2.557 70 M HA 0.060 4.537 4.480 -0.004 0.000 0.259 70 M C 0.618 176.485 176.300 -0.721 0.000 1.086 70 M CA 1.081 55.970 55.300 -0.685 0.000 1.096 70 M CB -0.030 31.934 32.600 -1.059 0.000 1.424 70 M HN 0.526 nan 8.290 nan 0.000 0.488 71 F N -1.937 118.012 119.950 -0.003 0.000 2.778 71 F HA 0.192 4.715 4.527 -0.007 0.000 0.314 71 F C 0.933 176.731 175.800 -0.002 0.000 1.073 71 F CA -0.326 57.688 58.000 0.023 0.000 1.218 71 F CB -0.317 38.690 39.000 0.011 0.000 1.037 71 F HN -0.288 nan 8.300 nan 0.000 0.594 72 T N 4.830 119.446 114.554 0.103 0.000 2.761 72 T HA 0.161 4.509 4.350 -0.004 0.000 0.287 72 T C -2.397 172.306 174.700 0.006 0.000 0.931 72 T CA -0.809 61.320 62.100 0.047 0.000 1.164 72 T CB 0.233 69.108 68.868 0.012 0.000 0.876 72 T HN -0.213 nan 8.240 nan 0.000 0.534 73 P HA 0.256 nan 4.420 nan 0.000 0.271 73 P C -0.251 177.034 177.300 -0.026 0.000 1.216 73 P CA -0.349 62.742 63.100 -0.015 0.000 0.771 73 P CB 0.486 32.189 31.700 0.005 0.000 0.864 74 T N 0.217 114.745 114.554 -0.043 0.000 2.900 74 T HA 0.582 4.930 4.350 -0.004 0.000 0.295 74 T C -3.010 171.668 174.700 -0.036 0.000 1.044 74 T CA -2.977 59.101 62.100 -0.037 0.000 0.995 74 T CB 1.375 70.217 68.868 -0.044 0.000 1.072 74 T HN -0.017 nan 8.240 nan 0.000 0.473 75 P HA 0.206 nan 4.420 nan 0.000 0.265 75 P C 0.206 177.491 177.300 -0.026 0.000 1.193 75 P CA -0.389 62.698 63.100 -0.022 0.000 0.765 75 P CB 0.324 32.015 31.700 -0.016 0.000 0.823 76 V N 0.000 119.900 119.914 -0.024 0.000 2.409 76 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 76 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 76 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 76 V HN 0.000 nan 8.190 nan 0.000 0.556