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 2puk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLI 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 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.007 0.000 0.000 2 N N 0.531 119.226 118.700 -0.008 0.000 2.321 2 N HA 0.636 5.379 4.740 0.005 0.000 0.299 2 N C -1.293 174.208 175.510 -0.015 0.000 1.048 2 N CA -0.429 52.616 53.050 -0.009 0.000 0.836 2 N CB 1.836 40.317 38.487 -0.009 0.000 1.269 2 N HN 0.192 nan 8.380 nan 0.000 0.486 3 V N 1.194 121.100 119.914 -0.013 0.000 2.681 3 V HA 0.176 4.299 4.120 0.005 0.000 0.306 3 V C 1.417 177.497 176.094 -0.024 0.000 1.077 3 V CA 1.047 63.336 62.300 -0.018 0.000 1.224 3 V CB -0.204 31.611 31.823 -0.014 0.000 0.879 3 V HN 0.976 nan 8.190 nan 0.000 0.494 4 G N 3.120 111.900 108.800 -0.033 0.000 2.204 4 G HA2 -0.158 3.805 3.960 0.005 0.000 0.244 4 G HA3 -0.158 3.805 3.960 0.005 0.000 0.244 4 G C -0.322 174.557 174.900 -0.036 0.000 1.062 4 G CA -0.067 45.011 45.100 -0.035 0.000 0.798 4 G HN 0.721 nan 8.290 nan 0.000 0.496 5 D N -0.090 120.284 120.400 -0.043 0.000 2.198 5 D HA 0.446 5.090 4.640 0.005 0.000 0.247 5 D C 0.632 176.898 176.300 -0.057 0.000 1.010 5 D CA -0.601 53.375 54.000 -0.041 0.000 0.880 5 D CB 0.849 41.628 40.800 -0.035 0.000 1.209 5 D HN 0.021 nan 8.370 nan 0.000 0.451 6 R N 1.084 121.556 120.500 -0.046 0.000 2.351 6 R HA 0.258 4.601 4.340 0.005 0.000 0.318 6 R C -0.196 176.072 176.300 -0.054 0.000 1.055 6 R CA -0.297 55.773 56.100 -0.050 0.000 0.968 6 R CB 0.120 30.403 30.300 -0.028 0.000 0.974 6 R HN 0.267 nan 8.270 nan 0.000 0.439 7 V N 0.329 120.195 119.914 -0.079 0.000 2.914 7 V HA 0.644 4.767 4.120 0.005 0.000 0.314 7 V C -0.014 176.042 176.094 -0.063 0.000 1.084 7 V CA -1.289 60.963 62.300 -0.080 0.000 0.963 7 V CB 2.610 34.367 31.823 -0.111 0.000 1.025 7 V HN 0.683 nan 8.190 nan 0.000 0.432 8 R N 1.891 122.360 120.500 -0.053 0.000 2.460 8 R HA 0.734 5.077 4.340 0.005 0.000 0.303 8 R C -1.282 174.971 176.300 -0.080 0.000 0.968 8 R CA -0.647 55.438 56.100 -0.025 0.000 0.889 8 R CB 2.066 32.357 30.300 -0.014 0.000 1.123 8 R HN 0.764 nan 8.270 nan 0.000 0.455 9 V N 3.982 123.857 119.914 -0.065 0.000 2.405 9 V HA 0.136 4.259 4.120 0.005 0.000 0.264 9 V C 0.565 176.614 176.094 -0.074 0.000 1.048 9 V CA -0.094 62.118 62.300 -0.147 0.000 0.966 9 V CB 0.796 32.552 31.823 -0.112 0.000 1.015 9 V HN 0.942 nan 8.190 nan 0.000 0.477 10 T N 0.362 114.873 114.554 -0.071 0.000 3.438 10 T HA 0.594 4.947 4.350 0.005 0.000 0.244 10 T C -0.075 174.612 174.700 -0.021 0.000 1.269 10 T CA -0.418 61.659 62.100 -0.038 0.000 1.371 10 T CB 0.103 68.951 68.868 -0.032 0.000 1.002 10 T HN 0.493 nan 8.240 nan 0.000 0.637 11 S N 0.282 115.975 115.700 -0.011 0.000 2.578 11 S HA 0.466 4.940 4.470 0.005 0.000 0.272 11 S C -0.750 173.858 174.600 0.012 0.000 1.145 11 S CA -0.917 57.288 58.200 0.009 0.000 0.835 11 S CB 1.759 64.981 63.200 0.035 0.000 1.104 11 S HN 0.441 nan 8.310 nan 0.000 0.458 12 S N 1.868 117.571 115.700 0.005 0.000 2.437 12 S HA 0.389 4.862 4.470 0.005 0.000 0.304 12 S C -0.595 174.018 174.600 0.022 0.000 1.167 12 S CA -0.268 57.925 58.200 -0.012 0.000 1.106 12 S CB -0.797 62.389 63.200 -0.024 0.000 1.099 12 S HN 0.434 nan 8.310 nan 0.000 0.524 13 V N 6.763 126.699 119.914 0.038 0.000 2.357 13 V HA 0.416 4.539 4.120 0.005 0.000 0.284 13 V C -0.160 175.936 176.094 0.004 0.000 1.018 13 V CA -0.746 61.608 62.300 0.091 0.000 0.841 13 V CB 1.660 33.646 31.823 0.272 0.000 0.991 13 V HN 0.612 nan 8.190 nan 0.000 0.437 14 V N 6.385 126.286 119.914 -0.021 0.000 2.370 14 V HA 0.535 4.658 4.120 0.005 0.000 0.283 14 V C -0.044 175.977 176.094 -0.122 0.000 1.023 14 V CA -0.427 61.796 62.300 -0.129 0.000 0.857 14 V CB 1.836 33.568 31.823 -0.151 0.000 0.985 14 V HN 0.744 nan 8.190 nan 0.000 0.443 15 V N 2.795 122.634 119.914 -0.124 0.000 2.815 15 V HA 0.594 4.717 4.120 0.005 0.000 0.314 15 V C -0.619 175.404 176.094 -0.118 0.000 1.064 15 V CA -0.621 61.711 62.300 0.054 0.000 0.952 15 V CB 1.756 33.806 31.823 0.379 0.000 1.020 15 V HN 0.673 nan 8.190 nan 0.000 0.439 16 Y N 2.010 122.489 120.300 0.298 0.000 2.660 16 Y HA 0.375 4.928 4.550 0.004 0.000 0.254 16 Y C 1.268 177.340 175.900 0.286 0.000 1.176 16 Y CA -0.084 58.156 58.100 0.233 0.000 1.195 16 Y CB 0.128 38.680 38.460 0.153 0.000 1.190 16 Y HN 0.953 nan 8.280 nan 0.000 0.535 17 H N -2.585 116.670 119.070 0.309 0.000 2.767 17 H HA 0.192 4.751 4.556 0.005 0.000 0.260 17 H C -0.565 174.964 175.328 0.334 0.000 1.172 17 H CA -0.247 55.968 56.048 0.279 0.000 1.048 17 H CB -0.348 29.556 29.762 0.237 0.000 1.697 17 H HN 0.234 nan 8.280 nan 0.000 0.606 18 H N 4.050 123.069 119.070 -0.086 0.000 2.690 18 H HA 0.129 4.687 4.556 0.005 0.000 0.314 18 H C -1.582 173.606 175.328 -0.233 0.000 1.069 18 H CA -1.563 54.289 56.048 -0.327 0.000 1.436 18 H CB 2.082 31.530 29.762 -0.524 0.000 1.462 18 H HN 0.133 nan 8.280 nan 0.000 0.511 19 P HA -0.178 nan 4.420 nan 0.000 0.216 19 P C 0.840 178.027 177.300 -0.189 0.000 1.150 19 P CA 1.120 64.094 63.100 -0.209 0.000 0.843 19 P CB 0.497 32.049 31.700 -0.247 0.000 0.787 20 E N -0.882 119.192 120.200 -0.211 0.000 2.409 20 E HA -0.124 4.229 4.350 0.005 0.000 0.198 20 E C 0.758 176.798 176.600 -0.932 0.000 1.024 20 E CA 0.933 56.984 56.400 -0.581 0.000 0.861 20 E CB -0.499 28.715 29.700 -0.809 0.000 0.788 20 E HN 0.615 nan 8.360 nan 0.000 0.521 21 H N -0.422 118.553 119.070 -0.158 0.000 2.885 21 H HA 0.222 4.781 4.556 0.005 0.000 0.237 21 H C -0.359 174.955 175.328 -0.025 0.000 1.229 21 H CA -0.387 55.571 56.048 -0.149 0.000 0.947 21 H CB 0.165 29.749 29.762 -0.298 0.000 2.223 21 H HN -0.063 nan 8.280 nan 0.000 0.628 22 K N 1.996 122.426 120.400 0.051 0.000 2.511 22 K HA -0.130 4.193 4.320 0.005 0.000 0.277 22 K C 0.522 177.200 176.600 0.130 0.000 1.025 22 K CA 0.569 56.912 56.287 0.092 0.000 1.112 22 K CB 0.460 32.989 32.500 0.048 0.000 0.859 22 K HN 0.298 nan 8.250 nan 0.000 0.485 23 K N -0.102 120.411 120.400 0.188 0.000 3.069 23 K HA -0.194 4.129 4.320 0.005 0.000 0.267 23 K C -0.867 175.882 176.600 0.248 0.000 1.082 23 K CA 1.072 57.481 56.287 0.203 0.000 0.782 23 K CB -1.745 30.825 32.500 0.116 0.000 1.230 23 K HN 0.735 nan 8.250 nan 0.000 0.488 24 T N -0.562 114.169 114.554 0.295 0.000 2.916 24 T HA 0.589 4.942 4.350 0.005 0.000 0.305 24 T C -0.413 174.376 174.700 0.149 0.000 1.119 24 T CA -0.439 61.819 62.100 0.263 0.000 1.008 24 T CB 1.888 70.854 68.868 0.164 0.000 1.129 24 T HN 0.267 nan 8.240 nan 0.000 0.480 25 A N 2.131 124.968 122.820 0.029 0.000 2.524 25 A HA 0.564 4.887 4.320 0.005 0.000 0.250 25 A C -0.721 176.761 177.584 -0.170 0.000 1.078 25 A CA 0.096 51.911 52.037 -0.371 0.000 0.761 25 A CB -0.602 18.290 19.000 -0.180 0.000 1.012 25 A HN 0.757 nan 8.150 nan 0.000 0.500 26 F N 2.680 122.378 119.950 -0.420 0.000 2.585 26 F HA 0.350 4.880 4.527 0.006 0.000 0.319 26 F C -0.637 174.972 175.800 -0.319 0.000 1.165 26 F CA -1.048 56.697 58.000 -0.425 0.000 0.949 26 F CB 1.534 40.174 39.000 -0.600 0.000 1.218 26 F HN 0.598 nan 8.300 nan 0.000 0.453 27 D N 5.076 124.931 120.400 -0.909 0.000 2.350 27 D HA 0.211 4.854 4.640 0.005 0.000 0.249 27 D C 0.676 176.448 176.300 -0.879 0.000 1.119 27 D CA 0.230 53.824 54.000 -0.677 0.000 0.886 27 D CB 1.383 41.902 40.800 -0.469 0.000 1.195 27 D HN 0.770 nan 8.370 nan 0.000 0.437 28 L N 1.938 122.928 121.223 -0.387 0.000 2.556 28 L HA 0.113 4.456 4.340 0.005 0.000 0.226 28 L C 1.434 178.218 176.870 -0.144 0.000 1.089 28 L CA -0.078 54.632 54.840 -0.217 0.000 0.864 28 L CB -0.041 42.072 42.059 0.090 0.000 1.067 28 L HN 0.406 nan 8.230 nan 0.000 0.477 29 Q N 0.527 120.245 119.800 -0.136 0.000 2.326 29 Q HA 0.015 4.358 4.340 0.005 0.000 0.314 29 Q C 1.139 177.089 176.000 -0.083 0.000 1.091 29 Q CA 1.276 57.028 55.803 -0.085 0.000 0.974 29 Q CB 0.443 29.131 28.738 -0.084 0.000 1.220 29 Q HN 0.419 nan 8.270 nan 0.000 0.398 30 G N 2.489 111.265 108.800 -0.040 0.000 2.199 30 G HA2 -0.265 3.698 3.960 0.005 0.000 0.254 30 G HA3 -0.265 3.698 3.960 0.005 0.000 0.254 30 G C 0.149 175.061 174.900 0.020 0.000 0.982 30 G CA 0.298 45.387 45.100 -0.019 0.000 0.632 30 G HN 0.541 nan 8.290 nan 0.000 0.529 31 M N 0.557 120.183 119.600 0.044 0.000 2.288 31 M HA 0.527 5.010 4.480 0.005 0.000 0.334 31 M C 0.192 176.645 176.300 0.255 0.000 1.150 31 M CA 0.141 55.522 55.300 0.135 0.000 1.118 31 M CB 1.012 33.654 32.600 0.070 0.000 1.501 31 M HN 0.202 nan 8.290 nan 0.000 0.462 32 E N 0.303 120.688 120.200 0.308 0.000 2.222 32 E HA 0.719 5.072 4.350 0.005 0.000 0.267 32 E C -0.492 176.257 176.600 0.248 0.000 0.884 32 E CA -0.640 55.896 56.400 0.227 0.000 0.764 32 E CB 2.402 32.171 29.700 0.116 0.000 1.169 32 E HN 0.850 nan 8.360 nan 0.000 0.413 33 G N 1.700 110.476 108.800 -0.040 0.000 2.663 33 G HA2 0.355 4.318 3.960 0.005 0.000 0.299 33 G HA3 0.355 4.318 3.960 0.005 0.000 0.299 33 G C -1.296 173.434 174.900 -0.284 0.000 1.372 33 G CA -0.663 44.241 45.100 -0.327 0.000 0.781 33 G HN 0.398 nan 8.290 nan 0.000 0.491 34 E N -0.612 119.412 120.200 -0.292 0.000 2.191 34 E HA 0.456 4.809 4.350 0.005 0.000 0.274 34 E C -0.587 175.899 176.600 -0.189 0.000 0.948 34 E CA -0.743 55.549 56.400 -0.181 0.000 0.802 34 E CB 2.782 32.415 29.700 -0.112 0.000 1.137 34 E HN 0.168 nan 8.360 nan 0.000 0.397 35 V N 3.450 123.289 119.914 -0.125 0.000 2.390 35 V HA -0.006 4.117 4.120 0.005 0.000 0.260 35 V C 0.973 177.023 176.094 -0.074 0.000 1.043 35 V CA 0.561 62.806 62.300 -0.092 0.000 1.047 35 V CB 0.221 32.009 31.823 -0.058 0.000 1.066 35 V HN 0.883 nan 8.190 nan 0.000 0.481 36 A N 4.555 127.325 122.820 -0.083 0.000 1.898 36 A HA 0.583 4.906 4.320 0.005 0.000 0.214 36 A C 1.125 178.685 177.584 -0.040 0.000 1.183 36 A CA 1.179 53.178 52.037 -0.064 0.000 0.622 36 A CB 0.096 19.049 19.000 -0.078 0.000 0.824 36 A HN 1.188 nan 8.150 nan 0.000 0.444 37 A N -1.906 120.891 122.820 -0.039 0.000 2.604 37 A HA 0.555 4.878 4.320 0.005 0.000 0.295 37 A C -1.385 176.201 177.584 0.003 0.000 1.067 37 A CA -0.314 51.716 52.037 -0.012 0.000 0.683 37 A CB 1.031 20.031 19.000 0.001 0.000 1.281 37 A HN 0.499 nan 8.150 nan 0.000 0.407 38 V N 2.638 122.565 119.914 0.021 0.000 2.266 38 V HA 0.272 4.395 4.120 0.005 0.000 0.271 38 V C -0.257 175.868 176.094 0.052 0.000 1.032 38 V CA -0.149 62.173 62.300 0.037 0.000 0.806 38 V CB 0.587 32.427 31.823 0.029 0.000 1.052 38 V HN 0.679 nan 8.190 nan 0.000 0.449 39 L N 4.987 126.253 121.223 0.073 0.000 2.530 39 L HA 0.251 4.594 4.340 0.005 0.000 0.273 39 L C 1.313 178.229 176.870 0.078 0.000 1.141 39 L CA 0.510 55.403 54.840 0.089 0.000 0.905 39 L CB 0.432 42.561 42.059 0.116 0.000 1.202 39 L HN 0.846 nan 8.230 nan 0.000 0.473 40 T N -1.523 113.075 114.554 0.074 0.000 3.098 40 T HA 0.234 4.587 4.350 0.005 0.000 0.256 40 T C 0.430 175.175 174.700 0.075 0.000 0.921 40 T CA -0.341 61.797 62.100 0.064 0.000 0.916 40 T CB 0.626 69.522 68.868 0.047 0.000 1.246 40 T HN 0.461 nan 8.240 nan 0.000 0.511 41 E N 0.128 120.382 120.200 0.090 0.000 2.331 41 E HA 0.361 4.714 4.350 0.005 0.000 0.275 41 E C -1.918 174.787 176.600 0.175 0.000 0.895 41 E CA -0.881 55.583 56.400 0.107 0.000 0.753 41 E CB 2.442 32.173 29.700 0.053 0.000 1.216 41 E HN 0.391 nan 8.360 nan 0.000 0.434 42 W N 4.566 125.870 121.300 0.007 0.000 2.329 42 W HA 0.178 4.840 4.660 0.004 0.000 0.312 42 W C -0.486 176.036 176.519 0.004 0.000 1.054 42 W CA -0.450 56.898 57.345 0.006 0.000 1.245 42 W CB 0.979 30.442 29.460 0.005 0.000 1.255 42 W HN 0.729 nan 8.180 nan 0.000 0.436 43 Q N 4.131 123.558 119.800 -0.621 0.000 2.457 43 Q HA -0.232 4.111 4.340 0.005 0.000 0.283 43 Q C 1.098 176.964 176.000 -0.223 0.000 1.234 43 Q CA 1.292 56.764 55.803 -0.551 0.000 0.877 43 Q CB -1.648 26.638 28.738 -0.753 0.000 1.250 43 Q HN 1.092 nan 8.270 nan 0.000 0.481 44 G N -0.311 108.412 108.800 -0.128 0.000 2.162 44 G HA2 -0.356 3.608 3.960 0.005 0.000 0.260 44 G HA3 -0.356 3.608 3.960 0.005 0.000 0.260 44 G C 0.063 174.957 174.900 -0.010 0.000 0.976 44 G CA 0.594 45.661 45.100 -0.056 0.000 0.655 44 G HN 0.340 nan 8.290 nan 0.000 0.533 45 R N 0.655 121.168 120.500 0.022 0.000 2.460 45 R HA 0.498 4.842 4.340 0.005 0.000 0.303 45 R C -2.646 173.709 176.300 0.092 0.000 0.968 45 R CA -1.963 54.178 56.100 0.068 0.000 0.889 45 R CB 1.529 31.895 30.300 0.110 0.000 1.123 45 R HN 0.063 nan 8.270 nan 0.000 0.455 46 P HA 0.172 nan 4.420 nan 0.000 0.276 46 P C -0.806 176.535 177.300 0.069 0.000 1.230 46 P CA -0.219 62.918 63.100 0.062 0.000 0.776 46 P CB 0.679 32.404 31.700 0.042 0.000 0.888 47 I N 1.687 122.298 120.570 0.068 0.000 2.740 47 I HA 0.230 4.403 4.170 0.005 0.000 0.303 47 I C 0.804 176.944 176.117 0.038 0.000 1.044 47 I CA -0.160 61.175 61.300 0.058 0.000 1.064 47 I CB 1.900 39.948 38.000 0.079 0.000 1.249 47 I HN 0.302 nan 8.210 nan 0.000 0.433 48 S N 3.829 119.542 115.700 0.021 0.000 2.583 48 S HA 0.454 4.927 4.470 0.005 0.000 0.239 48 S C 0.554 175.158 174.600 0.008 0.000 0.966 48 S CA -0.294 57.914 58.200 0.014 0.000 0.973 48 S CB -0.174 63.029 63.200 0.005 0.000 0.794 48 S HN 0.675 nan 8.310 nan 0.000 0.463 49 A N 3.168 125.996 122.820 0.012 0.000 2.537 49 A HA 0.258 4.581 4.320 0.005 0.000 0.260 49 A C 1.232 178.828 177.584 0.019 0.000 1.082 49 A CA -0.135 51.905 52.037 0.006 0.000 0.765 49 A CB -0.152 18.862 19.000 0.023 0.000 1.019 49 A HN 0.652 nan 8.150 nan 0.000 0.507 50 N N 2.296 121.000 118.700 0.006 0.000 2.336 50 N HA 0.066 4.809 4.740 0.005 0.000 0.189 50 N C -0.399 175.135 175.510 0.039 0.000 1.113 50 N CA 0.416 53.478 53.050 0.020 0.000 0.858 50 N CB -0.092 38.401 38.487 0.009 0.000 0.970 50 N HN 0.493 nan 8.380 nan 0.000 0.471 51 L N 1.059 122.309 121.223 0.046 0.000 2.488 51 L HA 0.411 4.754 4.340 0.005 0.000 0.250 51 L C -1.734 175.228 176.870 0.153 0.000 1.280 51 L CA -1.320 53.577 54.840 0.094 0.000 0.929 51 L CB 2.190 44.288 42.059 0.066 0.000 1.200 51 L HN -0.128 nan 8.230 nan 0.000 0.495 52 P HA -0.048 nan 4.420 nan 0.000 0.222 52 P C 0.564 177.938 177.300 0.124 0.000 1.153 52 P CA 0.669 63.844 63.100 0.125 0.000 0.798 52 P CB 0.486 32.238 31.700 0.087 0.000 0.796 53 V N 2.509 122.507 119.914 0.140 0.000 2.356 53 V HA 0.113 4.236 4.120 0.005 0.000 0.258 53 V C 0.518 176.686 176.094 0.124 0.000 1.065 53 V CA -0.653 61.723 62.300 0.126 0.000 0.935 53 V CB 0.193 32.103 31.823 0.144 0.000 1.061 53 V HN -0.064 nan 8.190 nan 0.000 0.484 54 L N 7.374 128.579 121.223 -0.029 0.000 2.281 54 L HA 0.524 4.867 4.340 0.005 0.000 0.285 54 L C -0.232 176.593 176.870 -0.076 0.000 1.074 54 L CA 0.495 55.219 54.840 -0.193 0.000 0.817 54 L CB 1.266 43.112 42.059 -0.354 0.000 1.168 54 L HN 0.410 nan 8.230 nan 0.000 0.434 55 V N 5.403 125.314 119.914 -0.005 0.000 2.409 55 V HA 0.380 4.503 4.120 0.005 0.000 0.291 55 V C -0.080 175.826 176.094 -0.313 0.000 1.020 55 V CA -0.869 61.334 62.300 -0.161 0.000 0.848 55 V CB 1.367 33.075 31.823 -0.192 0.000 0.990 55 V HN 0.724 nan 8.190 nan 0.000 0.430 56 K N 4.142 124.352 120.400 -0.317 0.000 2.258 56 K HA 0.555 4.878 4.320 0.005 0.000 0.284 56 K C -0.969 175.448 176.600 -0.306 0.000 1.051 56 K CA -0.211 55.953 56.287 -0.205 0.000 0.923 56 K CB 0.551 32.994 32.500 -0.096 0.000 1.046 56 K HN 0.429 nan 8.250 nan 0.000 0.474 57 F N 1.472 121.486 119.950 0.107 0.000 2.635 57 F HA 0.343 4.872 4.527 0.004 0.000 0.362 57 F C 0.695 176.595 175.800 0.167 0.000 1.182 57 F CA -0.739 57.379 58.000 0.197 0.000 1.119 57 F CB 0.310 39.553 39.000 0.405 0.000 1.713 57 F HN 0.462 nan 8.300 nan 0.000 0.512 58 E N -0.195 120.257 120.200 0.420 0.000 2.345 58 E HA 0.221 4.574 4.350 0.005 0.000 0.259 58 E C -0.683 176.045 176.600 0.214 0.000 1.117 58 E CA -0.196 56.347 56.400 0.239 0.000 0.913 58 E CB 0.446 30.254 29.700 0.181 0.000 1.057 58 E HN 0.395 nan 8.360 nan 0.000 0.432 59 Q N 0.659 120.532 119.800 0.122 0.000 2.489 59 Q HA -0.302 4.041 4.340 0.005 0.000 0.259 59 Q C -0.278 175.781 176.000 0.099 0.000 0.934 59 Q CA 0.761 56.609 55.803 0.075 0.000 1.131 59 Q CB -1.276 27.469 28.738 0.012 0.000 1.472 59 Q HN 0.634 nan 8.270 nan 0.000 0.560 60 R N -1.923 118.648 120.500 0.120 0.000 4.000 60 R HA -0.227 4.116 4.340 0.005 0.000 0.348 60 R C -0.018 176.365 176.300 0.137 0.000 1.204 60 R CA 1.257 57.420 56.100 0.104 0.000 0.987 60 R CB -2.080 28.258 30.300 0.063 0.000 1.446 60 R HN 0.402 nan 8.270 nan 0.000 0.555 61 F N 2.983 122.955 119.950 0.036 0.000 2.504 61 F HA 0.193 4.723 4.527 0.005 0.000 0.369 61 F C 0.608 176.544 175.800 0.227 0.000 1.082 61 F CA 0.100 58.115 58.000 0.025 0.000 1.216 61 F CB 0.495 39.389 39.000 -0.177 0.000 1.108 61 F HN -0.039 nan 8.300 nan 0.000 0.554 62 K N 5.411 125.462 120.400 -0.581 0.000 2.435 62 K HA 0.937 5.260 4.320 0.005 0.000 0.251 62 K C -2.014 174.341 176.600 -0.407 0.000 0.954 62 K CA -1.207 54.871 56.287 -0.349 0.000 0.820 62 K CB 2.072 34.490 32.500 -0.137 0.000 1.292 62 K HN 0.723 nan 8.250 nan 0.000 0.436 63 A N 1.586 124.326 122.820 -0.133 0.000 2.572 63 A HA 0.522 4.845 4.320 0.005 0.000 0.295 63 A C -1.767 175.596 177.584 -0.368 0.000 1.072 63 A CA -0.847 51.097 52.037 -0.154 0.000 0.691 63 A CB 0.901 19.811 19.000 -0.149 0.000 1.291 63 A HN 0.813 nan 8.150 nan 0.000 0.404 64 H N -0.272 118.535 119.070 -0.438 0.000 2.487 64 H HA 0.693 5.251 4.556 0.005 0.000 0.333 64 H C -1.074 173.888 175.328 -0.611 0.000 1.114 64 H CA 0.639 56.486 56.048 -0.334 0.000 1.310 64 H CB 0.777 30.431 29.762 -0.180 0.000 1.462 64 H HN 0.505 nan 8.280 nan 0.000 0.516 65 F N -0.134 119.912 119.950 0.159 0.000 2.613 65 F HA 0.471 5.000 4.527 0.003 0.000 0.314 65 F C 0.227 176.082 175.800 0.091 0.000 1.075 65 F CA -1.183 56.889 58.000 0.120 0.000 0.945 65 F CB 1.511 40.576 39.000 0.108 0.000 1.310 65 F HN 0.253 nan 8.300 nan 0.000 0.467 66 R N 1.530 122.198 120.500 0.280 0.000 2.490 66 R HA 0.264 4.607 4.340 0.005 0.000 0.278 66 R C -1.806 174.585 176.300 0.152 0.000 1.069 66 R CA -1.299 54.904 56.100 0.171 0.000 1.080 66 R CB 0.489 30.865 30.300 0.126 0.000 1.030 66 R HN 0.255 nan 8.270 nan 0.000 0.491 67 P HA -0.203 nan 4.420 nan 0.000 0.216 67 P C 0.112 177.439 177.300 0.045 0.000 1.150 67 P CA 1.470 64.609 63.100 0.064 0.000 0.843 67 P CB 0.088 31.816 31.700 0.048 0.000 0.787 68 D N -0.783 119.647 120.400 0.050 0.000 2.348 68 D HA -0.145 4.498 4.640 0.005 0.000 0.216 68 D C 1.428 177.748 176.300 0.032 0.000 0.970 68 D CA 0.769 54.790 54.000 0.035 0.000 0.889 68 D CB -0.718 40.104 40.800 0.036 0.000 0.912 68 D HN 0.231 nan 8.370 nan 0.000 0.524 69 E N -0.102 120.129 120.200 0.052 0.000 2.385 69 E HA 0.056 4.409 4.350 0.005 0.000 0.194 69 E C 0.255 176.823 176.600 -0.053 0.000 1.013 69 E CA 0.238 56.663 56.400 0.043 0.000 0.866 69 E CB 0.719 30.513 29.700 0.156 0.000 0.832 69 E HN 0.371 nan 8.360 nan 0.000 0.500 70 V N -1.375 118.495 119.914 -0.072 0.000 2.769 70 V HA 0.587 4.710 4.120 0.005 0.000 0.312 70 V C -0.357 175.694 176.094 -0.072 0.000 1.061 70 V CA -0.886 61.333 62.300 -0.134 0.000 0.931 70 V CB 1.980 33.668 31.823 -0.226 0.000 1.010 70 V HN -0.152 nan 8.190 nan 0.000 0.433 71 T N 3.699 118.211 114.554 -0.069 0.000 2.876 71 T HA 0.664 5.017 4.350 0.005 0.000 0.289 71 T C -0.178 174.497 174.700 -0.042 0.000 1.014 71 T CA -0.515 61.560 62.100 -0.043 0.000 0.986 71 T CB 1.791 70.640 68.868 -0.031 0.000 1.021 71 T HN 0.725 nan 8.240 nan 0.000 0.458 72 L N 1.857 123.061 121.223 -0.031 0.000 2.473 72 L HA 0.378 4.721 4.340 0.005 0.000 0.265 72 L C 0.167 177.024 176.870 -0.022 0.000 1.243 72 L CA 0.036 54.859 54.840 -0.028 0.000 0.822 72 L CB 0.223 42.270 42.059 -0.021 0.000 1.101 72 L HN 0.544 nan 8.230 nan 0.000 0.507 73 I N 0.000 120.559 120.570 -0.019 0.000 2.984 73 I HA 0.000 4.173 4.170 0.005 0.000 0.288 73 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 73 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494