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 2p3f_1_N DATA FIRST_RESID 3 DATA SEQUENCE YPEcGENEWL DDcGTQKPcE AKcNEEPPEE EDPIcRSRGc LLPPAcVcKD DATA SEQUENCE GFYRDTVIGD cVREEEcDQH EIIH 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.000 3 Y C 0.000 175.883 175.900 -0.029 0.000 0.000 3 Y CA 0.000 58.086 58.100 -0.024 0.000 0.000 3 Y CB 0.000 38.452 38.460 -0.014 0.000 0.000 4 P HA -0.077 nan 4.420 nan 0.000 0.264 4 P C -0.362 176.952 177.300 0.022 0.000 1.179 4 P CA 0.418 63.553 63.100 0.059 0.000 0.763 4 P CB 1.046 32.758 31.700 0.019 0.000 0.806 5 E N 2.068 122.266 120.200 -0.005 0.000 2.052 5 E HA 0.132 4.482 4.350 -0.000 0.000 0.283 5 E C -0.206 176.374 176.600 -0.034 0.000 1.071 5 E CA -0.337 56.045 56.400 -0.029 0.000 0.851 5 E CB 0.084 29.769 29.700 -0.025 0.000 1.066 5 E HN 0.380 nan 8.360 nan 0.000 0.396 6 c N 2.589 121.163 118.600 -0.044 0.000 2.705 6 c HA 0.532 5.102 4.570 -0.000 0.000 0.382 6 c C 1.218 175.283 174.090 -0.041 0.000 1.322 6 c CA -0.514 55.786 56.329 -0.048 0.000 2.290 6 c CB 0.347 42.826 42.510 -0.050 0.000 2.650 6 c HN 0.748 nan 8.230 nan 0.000 0.695 7 G N -0.120 108.652 108.800 -0.047 0.000 2.509 7 G HA2 0.451 4.411 3.960 -0.000 0.000 0.328 7 G HA3 0.451 4.411 3.960 -0.000 0.000 0.328 7 G C -0.606 174.258 174.900 -0.060 0.000 1.194 7 G CA -0.250 44.823 45.100 -0.046 0.000 0.967 7 G HN 0.844 nan 8.290 nan 0.000 0.488 8 E N 0.420 120.583 120.200 -0.060 0.000 2.558 8 E HA -0.094 4.256 4.350 -0.000 0.000 0.255 8 E C 0.127 176.636 176.600 -0.151 0.000 0.968 8 E CA 0.534 56.884 56.400 -0.084 0.000 0.939 8 E CB 0.071 29.734 29.700 -0.061 0.000 0.921 8 E HN 0.492 nan 8.360 nan 0.000 0.477 9 N N 2.404 120.967 118.700 -0.228 0.000 2.994 9 N HA -0.152 4.588 4.740 -0.000 0.000 0.221 9 N C -1.274 174.060 175.510 -0.293 0.000 0.900 9 N CA 1.318 54.091 53.050 -0.462 0.000 1.008 9 N CB -0.709 37.369 38.487 -0.682 0.000 1.053 9 N HN 0.635 nan 8.380 nan 0.000 0.580 10 E N -0.400 119.738 120.200 -0.104 0.000 2.299 10 E HA 0.570 4.920 4.350 -0.000 0.000 0.265 10 E C -0.127 176.521 176.600 0.079 0.000 0.911 10 E CA -0.960 55.429 56.400 -0.019 0.000 0.789 10 E CB 1.712 31.365 29.700 -0.079 0.000 1.246 10 E HN 0.271 nan 8.360 nan 0.000 0.427 11 W N 1.687 122.967 121.300 -0.034 0.000 2.894 11 W HA 0.607 5.267 4.660 0.000 0.000 0.345 11 W C -1.407 175.112 176.519 0.000 0.000 1.152 11 W CA -1.167 56.166 57.345 -0.020 0.000 1.089 11 W CB 0.160 29.615 29.460 -0.007 0.000 1.454 11 W HN 0.336 nan 8.180 nan 0.000 0.589 12 L N 3.121 124.395 121.223 0.084 0.000 2.262 12 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 12 L C -0.436 176.385 176.870 -0.082 0.000 1.035 12 L CA -0.283 54.510 54.840 -0.079 0.000 0.820 12 L CB 0.234 42.319 42.059 0.043 0.000 1.204 12 L HN 0.396 nan 8.230 nan 0.000 0.424 13 D N 3.114 123.220 120.400 -0.489 0.000 2.483 13 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 13 D C 0.425 176.713 176.300 -0.020 0.000 1.173 13 D CA -0.235 53.556 54.000 -0.349 0.000 0.964 13 D CB 0.439 40.858 40.800 -0.635 0.000 1.046 13 D HN 0.591 nan 8.370 nan 0.000 0.517 14 D N 1.434 121.922 120.400 0.147 0.000 2.387 14 D HA -0.118 4.522 4.640 -0.000 0.000 0.257 14 D C 0.497 176.797 176.300 -0.000 0.000 1.198 14 D CA 0.046 54.112 54.000 0.110 0.000 0.945 14 D CB -0.673 40.247 40.800 0.200 0.000 0.907 14 D HN 0.235 nan 8.370 nan 0.000 0.518 15 c N -2.523 116.079 118.600 0.003 0.000 4.259 15 c HA 0.564 5.134 4.570 -0.000 0.000 0.404 15 c C 2.057 176.131 174.090 -0.028 0.000 1.673 15 c CA -0.102 56.221 56.329 -0.011 0.000 2.002 15 c CB 0.208 42.734 42.510 0.027 0.000 3.094 15 c HN 0.487 nan 8.230 nan 0.000 0.681 16 G N 2.070 110.839 108.800 -0.052 0.000 2.530 16 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.247 16 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.247 16 G C 1.207 176.081 174.900 -0.044 0.000 1.067 16 G CA 2.046 47.104 45.100 -0.071 0.000 0.650 16 G HN 0.855 nan 8.290 nan 0.000 0.531 17 T N -1.572 112.976 114.554 -0.010 0.000 2.932 17 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 17 T C 1.915 176.628 174.700 0.023 0.000 1.131 17 T CA 2.210 64.316 62.100 0.009 0.000 1.107 17 T CB -0.169 68.713 68.868 0.025 0.000 0.824 17 T HN 0.490 nan 8.240 nan 0.000 0.552 18 Q N 0.242 120.055 119.800 0.023 0.000 2.391 18 Q HA 0.246 4.586 4.340 -0.000 0.000 0.211 18 Q C 2.195 178.202 176.000 0.011 0.000 0.908 18 Q CA 0.731 56.569 55.803 0.058 0.000 0.920 18 Q CB -0.109 28.728 28.738 0.165 0.000 1.056 18 Q HN 0.560 nan 8.270 nan 0.000 0.523 19 K N 1.834 122.202 120.400 -0.053 0.000 2.009 19 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 19 K C -0.871 175.718 176.600 -0.019 0.000 1.049 19 K CA 1.468 57.720 56.287 -0.058 0.000 0.929 19 K CB -1.082 31.371 32.500 -0.078 0.000 0.714 19 K HN 0.074 nan 8.250 nan 0.000 0.440 20 P HA -0.194 nan 4.420 nan 0.000 0.218 20 P C 0.553 177.857 177.300 0.006 0.000 1.147 20 P CA 1.291 64.390 63.100 -0.002 0.000 0.827 20 P CB -0.192 31.509 31.700 0.000 0.000 0.778 21 c N -0.712 117.898 118.600 0.016 0.000 2.791 21 c HA 0.180 4.750 4.570 -0.000 0.000 0.270 21 c C 1.063 175.162 174.090 0.014 0.000 1.257 21 c CA -0.506 55.834 56.329 0.018 0.000 1.699 21 c CB -1.529 40.998 42.510 0.030 0.000 1.904 21 c HN 0.295 nan 8.230 nan 0.000 0.603 22 E N 1.630 121.840 120.200 0.016 0.000 2.568 22 E HA 0.196 4.546 4.350 -0.000 0.000 0.262 22 E C 0.357 176.947 176.600 -0.016 0.000 0.961 22 E CA 0.027 56.435 56.400 0.012 0.000 0.945 22 E CB 0.469 30.179 29.700 0.017 0.000 0.924 22 E HN 0.507 nan 8.360 nan 0.000 0.467 23 A N 4.399 127.173 122.820 -0.076 0.000 2.451 23 A HA 0.076 4.396 4.320 -0.000 0.000 0.266 23 A C -0.173 177.400 177.584 -0.018 0.000 1.119 23 A CA -0.116 51.829 52.037 -0.153 0.000 0.786 23 A CB 0.152 18.850 19.000 -0.504 0.000 1.061 23 A HN 0.445 nan 8.150 nan 0.000 0.503 24 K N 2.685 123.121 120.400 0.060 0.000 2.183 24 K HA 0.272 4.592 4.320 -0.000 0.000 0.274 24 K C 0.547 177.266 176.600 0.197 0.000 1.009 24 K CA -0.787 55.569 56.287 0.115 0.000 0.888 24 K CB 1.198 33.740 32.500 0.069 0.000 1.078 24 K HN 0.718 nan 8.250 nan 0.000 0.459 25 c N 1.959 120.679 118.600 0.200 0.000 2.514 25 c HA -0.184 4.386 4.570 -0.000 0.000 0.282 25 c C 1.385 175.530 174.090 0.091 0.000 1.172 25 c CA 0.884 57.306 56.329 0.155 0.000 1.792 25 c CB -0.654 41.910 42.510 0.091 0.000 1.930 25 c HN 0.862 nan 8.230 nan 0.000 0.417 26 N N 1.744 120.476 118.700 0.054 0.000 2.434 26 N HA -0.009 4.731 4.740 -0.000 0.000 0.273 26 N C 0.862 176.405 175.510 0.054 0.000 1.210 26 N CA 0.261 53.331 53.050 0.034 0.000 0.992 26 N CB 0.233 38.729 38.487 0.014 0.000 1.355 26 N HN 0.693 nan 8.380 nan 0.000 0.495 27 E N 2.721 122.966 120.200 0.075 0.000 4.326 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.579 27 E C -0.531 176.102 176.600 0.054 0.000 0.353 27 E CA 0.094 56.547 56.400 0.088 0.000 3.853 27 E CB -0.176 29.601 29.700 0.127 0.000 2.282 27 E HN 0.291 nan 8.360 nan 0.000 0.303 28 E N 0.712 120.943 120.200 0.050 0.000 4.670 28 E HA -0.057 4.293 4.350 -0.000 0.000 0.176 28 E C -2.564 174.053 176.600 0.029 0.000 1.332 28 E CA 0.332 56.752 56.400 0.033 0.000 1.078 28 E CB -1.459 28.256 29.700 0.024 0.000 1.040 28 E HN 0.355 nan 8.360 nan 0.000 0.376 29 P HA 0.213 nan 4.420 nan 0.000 0.269 29 P C -2.102 175.206 177.300 0.014 0.000 1.215 29 P CA -0.819 62.293 63.100 0.019 0.000 0.780 29 P CB 0.309 32.019 31.700 0.017 0.000 0.898 30 P HA 0.114 nan 4.420 nan 0.000 0.274 30 P C 0.789 178.093 177.300 0.008 0.000 1.246 30 P CA -0.220 62.885 63.100 0.009 0.000 0.795 30 P CB 0.581 32.286 31.700 0.008 0.000 1.006 31 E N 0.170 120.374 120.200 0.007 0.000 2.274 31 E HA -0.062 4.287 4.350 -0.000 0.000 0.194 31 E C 0.088 176.691 176.600 0.005 0.000 0.996 31 E CA 1.211 57.614 56.400 0.006 0.000 0.840 31 E CB 0.256 29.959 29.700 0.005 0.000 0.772 31 E HN 0.397 nan 8.360 nan 0.000 0.491 32 E N 0.798 121.001 120.200 0.005 0.000 2.287 32 E HA 0.086 4.436 4.350 -0.000 0.000 0.274 32 E C -1.012 175.591 176.600 0.005 0.000 0.896 32 E CA -0.294 56.109 56.400 0.005 0.000 0.788 32 E CB 1.549 31.251 29.700 0.004 0.000 1.244 32 E HN 0.153 nan 8.360 nan 0.000 0.408 33 E N 1.960 122.163 120.200 0.005 0.000 2.422 33 E HA 0.027 4.377 4.350 -0.000 0.000 0.260 33 E C 0.032 176.637 176.600 0.007 0.000 1.108 33 E CA -0.446 55.958 56.400 0.006 0.000 0.943 33 E CB 0.599 30.303 29.700 0.007 0.000 0.961 33 E HN 0.133 nan 8.360 nan 0.000 0.443 34 D N 2.592 122.997 120.400 0.008 0.000 2.451 34 D HA -0.033 4.607 4.640 -0.000 0.000 0.254 34 D C -1.219 175.087 176.300 0.010 0.000 1.204 34 D CA -1.888 52.116 54.000 0.008 0.000 0.896 34 D CB 0.965 41.770 40.800 0.008 0.000 1.136 34 D HN 0.300 nan 8.370 nan 0.000 0.499 35 P HA -0.137 nan 4.420 nan 0.000 0.230 35 P C 1.754 179.061 177.300 0.011 0.000 1.158 35 P CA 0.087 63.192 63.100 0.009 0.000 0.769 35 P CB 0.363 32.068 31.700 0.007 0.000 0.807 36 I N 0.250 120.826 120.570 0.011 0.000 2.454 36 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 36 I C 1.450 177.578 176.117 0.019 0.000 1.156 36 I CA 1.176 62.483 61.300 0.012 0.000 1.433 36 I CB -0.605 37.399 38.000 0.008 0.000 1.082 36 I HN 0.022 nan 8.210 nan 0.000 0.432 37 c N 0.436 119.050 118.600 0.022 0.000 2.432 37 c HA -0.063 4.507 4.570 -0.000 0.000 0.282 37 c C 2.464 176.574 174.090 0.034 0.000 1.388 37 c CA 0.321 56.670 56.329 0.034 0.000 1.777 37 c CB -1.459 41.073 42.510 0.037 0.000 1.882 37 c HN 0.436 nan 8.230 nan 0.000 0.520 38 R N 0.835 121.350 120.500 0.024 0.000 2.317 38 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 38 R C 1.004 177.316 176.300 0.020 0.000 0.914 38 R CA -0.018 56.094 56.100 0.022 0.000 1.060 38 R CB 0.023 30.332 30.300 0.015 0.000 1.015 38 R HN 0.422 nan 8.270 nan 0.000 0.498 39 S N 0.565 116.278 115.700 0.021 0.000 2.549 39 S HA 0.075 4.545 4.470 -0.000 0.000 0.283 39 S C 0.756 175.369 174.600 0.022 0.000 1.320 39 S CA -0.391 57.820 58.200 0.018 0.000 1.058 39 S CB 0.982 64.191 63.200 0.015 0.000 0.882 39 S HN 0.113 nan 8.310 nan 0.000 0.498 40 R N 3.006 123.517 120.500 0.019 0.000 2.391 40 R HA 0.317 4.657 4.340 -0.000 0.000 0.249 40 R C 0.885 177.197 176.300 0.020 0.000 0.957 40 R CA 0.286 56.398 56.100 0.021 0.000 1.093 40 R CB -0.003 30.307 30.300 0.016 0.000 1.156 40 R HN 0.682 nan 8.270 nan 0.000 0.526 41 G N -1.483 107.327 108.800 0.017 0.000 2.412 41 G HA2 0.173 4.133 3.960 -0.000 0.000 0.318 41 G HA3 0.173 4.133 3.960 -0.000 0.000 0.318 41 G C -0.828 174.080 174.900 0.015 0.000 1.146 41 G CA -0.489 44.619 45.100 0.013 0.000 0.882 41 G HN 0.281 nan 8.290 nan 0.000 0.501 42 c N 3.683 122.289 118.600 0.010 0.000 2.183 42 c HA 0.385 4.955 4.570 -0.000 0.000 0.409 42 c C 1.495 175.582 174.090 -0.006 0.000 1.022 42 c CA -0.594 55.739 56.329 0.007 0.000 1.367 42 c CB -2.242 40.270 42.510 0.004 0.000 1.650 42 c HN 0.614 nan 8.230 nan 0.000 0.499 43 L N 3.685 124.906 121.223 -0.004 0.000 2.592 43 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 43 L C 0.364 177.223 176.870 -0.020 0.000 1.127 43 L CA 0.580 55.414 54.840 -0.010 0.000 0.884 43 L CB -0.367 41.690 42.059 -0.004 0.000 1.065 43 L HN 0.513 nan 8.230 nan 0.000 0.457 44 L N -1.535 119.671 121.223 -0.027 0.000 2.397 44 L HA 0.528 4.868 4.340 -0.000 0.000 0.251 44 L C -2.613 174.222 176.870 -0.059 0.000 1.064 44 L CA -1.936 52.881 54.840 -0.039 0.000 0.859 44 L CB 2.199 44.237 42.059 -0.034 0.000 1.468 44 L HN -0.311 nan 8.230 nan 0.000 0.411 45 P HA 0.215 nan 4.420 nan 0.000 0.278 45 P C -2.703 174.538 177.300 -0.098 0.000 1.238 45 P CA -1.727 61.314 63.100 -0.098 0.000 0.794 45 P CB -0.019 31.630 31.700 -0.085 0.000 0.955 46 P HA 0.064 nan 4.420 nan 0.000 0.261 46 P C -0.747 176.523 177.300 -0.051 0.000 1.173 46 P CA 0.710 63.767 63.100 -0.071 0.000 0.760 46 P CB 0.138 31.804 31.700 -0.057 0.000 0.783 47 A N 3.461 126.221 122.820 -0.100 0.000 2.455 47 A HA 0.463 4.783 4.320 -0.000 0.000 0.300 47 A C -0.600 176.844 177.584 -0.234 0.000 1.040 47 A CA -0.572 51.387 52.037 -0.130 0.000 0.697 47 A CB 0.914 19.837 19.000 -0.128 0.000 1.265 47 A HN 0.557 nan 8.150 nan 0.000 0.407 48 c N 2.198 120.682 118.600 -0.194 0.000 2.576 48 c HA 0.572 5.142 4.570 -0.000 0.000 0.401 48 c C 0.819 174.727 174.090 -0.303 0.000 1.314 48 c CA -0.052 56.123 56.329 -0.256 0.000 1.855 48 c CB -0.720 41.705 42.510 -0.143 0.000 2.537 48 c HN 1.026 nan 8.230 nan 0.000 0.578 49 V N 2.494 122.103 119.914 -0.508 0.000 3.102 49 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 49 V C -0.061 175.896 176.094 -0.229 0.000 1.135 49 V CA -0.821 61.260 62.300 -0.365 0.000 1.022 49 V CB 1.099 32.679 31.823 -0.405 0.000 1.056 49 V HN 0.897 nan 8.190 nan 0.000 0.436 50 c N 3.217 121.826 118.600 0.015 0.000 2.657 50 c HA 0.254 4.824 4.570 -0.000 0.000 0.420 50 c C 1.018 175.365 174.090 0.429 0.000 1.323 50 c CA -0.286 56.154 56.329 0.185 0.000 1.894 50 c CB -1.043 41.585 42.510 0.196 0.000 2.681 50 c HN 0.939 nan 8.230 nan 0.000 0.613 51 K N 1.668 122.325 120.400 0.428 0.000 2.276 51 K HA 0.093 4.413 4.320 -0.000 0.000 0.259 51 K C -0.196 176.689 176.600 0.476 0.000 1.001 51 K CA -0.147 56.418 56.287 0.463 0.000 0.927 51 K CB 0.341 33.007 32.500 0.277 0.000 0.969 51 K HN 0.595 nan 8.250 nan 0.000 0.490 52 D N 0.583 121.137 120.400 0.257 0.000 2.487 52 D HA 0.129 4.769 4.640 -0.000 0.000 0.243 52 D C 0.694 177.049 176.300 0.091 0.000 1.154 52 D CA 1.281 55.357 54.000 0.127 0.000 0.876 52 D CB 0.345 41.160 40.800 0.024 0.000 1.161 52 D HN 0.705 nan 8.370 nan 0.000 0.478 53 G N 1.796 110.560 108.800 -0.059 0.000 2.325 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 53 G C -0.392 174.064 174.900 -0.741 0.000 1.108 53 G CA -0.734 44.183 45.100 -0.305 0.000 0.881 53 G HN 0.378 nan 8.290 nan 0.000 0.494 54 F N -0.497 119.506 119.950 0.088 0.000 3.055 54 F HA 0.403 4.930 4.527 -0.000 0.000 0.358 54 F C 0.015 175.923 175.800 0.181 0.000 1.262 54 F CA -1.324 56.788 58.000 0.188 0.000 1.172 54 F CB 0.896 39.973 39.000 0.128 0.000 1.503 54 F HN 0.128 nan 8.300 nan 0.000 0.621 55 Y N 1.162 121.547 120.300 0.142 0.000 2.314 55 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 55 Y C 0.728 176.699 175.900 0.119 0.000 1.266 55 Y CA -0.940 57.222 58.100 0.105 0.000 1.391 55 Y CB 0.579 39.072 38.460 0.055 0.000 1.306 55 Y HN 0.422 nan 8.280 nan 0.000 0.558 56 R N 2.281 122.921 120.500 0.235 0.000 2.198 56 R HA 0.094 4.434 4.340 -0.000 0.000 0.339 56 R C -0.713 175.664 176.300 0.129 0.000 1.020 56 R CA -0.532 55.660 56.100 0.153 0.000 0.864 56 R CB 0.209 30.566 30.300 0.094 0.000 1.105 56 R HN 0.717 nan 8.270 nan 0.000 0.463 57 D N 3.490 123.955 120.400 0.110 0.000 2.472 57 D HA -0.053 4.587 4.640 -0.000 0.000 0.248 57 D C 0.432 176.768 176.300 0.059 0.000 1.174 57 D CA 0.373 54.419 54.000 0.075 0.000 0.883 57 D CB 1.299 42.135 40.800 0.060 0.000 1.149 57 D HN 0.619 nan 8.370 nan 0.000 0.488 58 T N 2.825 117.409 114.554 0.051 0.000 2.653 58 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 58 T C 1.984 176.703 174.700 0.032 0.000 1.035 58 T CA 1.564 63.688 62.100 0.039 0.000 1.154 58 T CB -0.163 68.724 68.868 0.031 0.000 0.862 58 T HN 0.390 nan 8.240 nan 0.000 0.441 59 V N 0.846 120.779 119.914 0.032 0.000 2.255 59 V HA 0.060 4.180 4.120 -0.000 0.000 0.243 59 V C 1.323 177.437 176.094 0.033 0.000 1.038 59 V CA 0.628 62.949 62.300 0.034 0.000 1.008 59 V CB -0.481 31.366 31.823 0.041 0.000 0.645 59 V HN 0.385 nan 8.190 nan 0.000 0.449 60 I N 2.254 122.844 120.570 0.034 0.000 2.363 60 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 60 I C 1.267 177.401 176.117 0.029 0.000 1.075 60 I CA 0.298 61.615 61.300 0.029 0.000 1.333 60 I CB 0.324 38.342 38.000 0.030 0.000 1.415 60 I HN 0.288 nan 8.210 nan 0.000 0.502 61 G N 6.594 115.407 108.800 0.022 0.000 2.894 61 G HA2 0.143 4.103 3.960 -0.000 0.000 0.265 61 G HA3 0.143 4.103 3.960 -0.000 0.000 0.265 61 G C 0.059 174.971 174.900 0.020 0.000 0.735 61 G CA -0.165 44.946 45.100 0.019 0.000 2.064 61 G HN 0.756 nan 8.290 nan 0.000 0.590 62 D N -1.200 119.221 120.400 0.034 0.000 2.559 62 D HA 0.339 4.979 4.640 -0.000 0.000 0.250 62 D C -0.907 175.434 176.300 0.067 0.000 1.135 62 D CA -1.166 52.855 54.000 0.035 0.000 0.955 62 D CB 0.886 41.702 40.800 0.027 0.000 1.442 62 D HN -0.050 nan 8.370 nan 0.000 0.471 63 c N 1.396 120.035 118.600 0.065 0.000 2.239 63 c HA 0.667 5.237 4.570 -0.000 0.000 0.323 63 c C 0.691 174.896 174.090 0.192 0.000 1.205 63 c CA -0.540 55.873 56.329 0.139 0.000 1.584 63 c CB -0.802 41.763 42.510 0.091 0.000 2.201 63 c HN 0.460 nan 8.230 nan 0.000 0.475 64 V N 2.652 122.737 119.914 0.286 0.000 3.284 64 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 64 V C 0.229 176.597 176.094 0.457 0.000 1.190 64 V CA -0.937 61.548 62.300 0.309 0.000 1.038 64 V CB 0.711 32.633 31.823 0.164 0.000 1.198 64 V HN 0.623 nan 8.190 nan 0.000 0.465 65 R N 0.002 120.682 120.500 0.301 0.000 2.783 65 R HA 0.264 4.604 4.340 -0.000 0.000 0.276 65 R C 1.413 177.711 176.300 -0.004 0.000 1.223 65 R CA 0.410 56.572 56.100 0.103 0.000 1.173 65 R CB -0.102 30.221 30.300 0.038 0.000 1.157 65 R HN 1.014 nan 8.270 nan 0.000 0.600 66 E N 1.136 121.233 120.200 -0.173 0.000 2.028 66 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 66 E C 1.133 177.552 176.600 -0.302 0.000 0.984 66 E CA 0.890 56.977 56.400 -0.521 0.000 0.800 66 E CB 0.050 29.344 29.700 -0.676 0.000 0.758 66 E HN 0.545 nan 8.360 nan 0.000 0.448 67 E N 0.749 120.843 120.200 -0.176 0.000 2.501 67 E HA -0.204 4.146 4.350 -0.000 0.000 0.203 67 E C -0.006 176.554 176.600 -0.067 0.000 1.072 67 E CA 0.873 57.208 56.400 -0.109 0.000 0.885 67 E CB -0.161 29.498 29.700 -0.068 0.000 0.813 67 E HN 0.418 nan 8.360 nan 0.000 0.556 68 E N 0.112 120.279 120.200 -0.055 0.000 2.736 68 E HA 0.173 4.523 4.350 -0.000 0.000 0.208 68 E C -0.789 175.805 176.600 -0.009 0.000 0.996 68 E CA -0.352 56.040 56.400 -0.014 0.000 1.104 68 E CB 0.425 30.138 29.700 0.022 0.000 1.111 68 E HN 0.154 nan 8.360 nan 0.000 0.455 69 c N 2.773 121.350 118.600 -0.038 0.000 2.298 69 c HA 0.188 4.758 4.570 -0.000 0.000 0.451 69 c C -0.147 173.937 174.090 -0.010 0.000 1.028 69 c CA -0.661 55.656 56.329 -0.019 0.000 1.324 69 c CB -1.899 40.581 42.510 -0.049 0.000 1.534 69 c HN 0.453 nan 8.230 nan 0.000 0.528 70 D N 0.579 120.982 120.400 0.005 0.000 3.036 70 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 70 D C -0.701 175.615 176.300 0.027 0.000 1.337 70 D CA -0.186 53.819 54.000 0.008 0.000 0.829 70 D CB -0.212 40.588 40.800 0.000 0.000 1.478 70 D HN 0.455 nan 8.370 nan 0.000 0.570 71 Q N 0.578 120.401 119.800 0.039 0.000 2.305 71 Q HA 0.324 4.664 4.340 -0.000 0.000 0.271 71 Q C -1.261 174.809 176.000 0.116 0.000 1.046 71 Q CA -0.684 55.159 55.803 0.067 0.000 0.798 71 Q CB 2.798 31.567 28.738 0.051 0.000 1.286 71 Q HN 0.571 nan 8.270 nan 0.000 0.435 72 H N 1.277 120.352 119.070 0.009 0.000 2.517 72 H HA 0.303 4.859 4.556 -0.000 0.000 0.317 72 H C -0.960 174.376 175.328 0.014 0.000 1.080 72 H CA -0.399 55.656 56.048 0.011 0.000 1.301 72 H CB 1.282 31.051 29.762 0.011 0.000 1.425 72 H HN 0.514 nan 8.280 nan 0.000 0.471 73 E N 4.328 124.739 120.200 0.351 0.000 2.212 73 E HA 0.435 4.785 4.350 -0.000 0.000 0.270 73 E C -1.100 175.567 176.600 0.111 0.000 0.956 73 E CA -0.580 55.912 56.400 0.155 0.000 0.825 73 E CB 0.946 30.718 29.700 0.119 0.000 1.167 73 E HN 0.479 nan 8.360 nan 0.000 0.400 74 I N 2.682 123.276 120.570 0.041 0.000 2.800 74 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 74 I C -0.654 175.513 176.117 0.083 0.000 1.538 74 I CA -0.558 60.771 61.300 0.048 0.000 1.010 74 I CB 0.793 38.801 38.000 0.013 0.000 1.381 74 I HN 0.532 nan 8.210 nan 0.000 0.462 75 I N 2.278 122.912 120.570 0.106 0.000 2.982 75 I HA 0.542 4.712 4.170 -0.000 0.000 0.312 75 I C -0.561 175.692 176.117 0.226 0.000 1.041 75 I CA -0.622 60.754 61.300 0.126 0.000 1.053 75 I CB 2.191 40.229 38.000 0.064 0.000 1.248 75 I HN 0.592 nan 8.210 nan 0.000 0.471 76 H N 0.000 119.066 119.070 -0.007 0.000 0.000 76 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 76 H CA 0.000 56.044 56.048 -0.007 0.000 0.000 76 H CB 0.000 29.756 29.762 -0.010 0.000 0.000 76 H HN 0.000 nan 8.280 nan 0.000 0.000