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 3kg1_1_A DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVAIAVWTDH DAFRRALAQP GFLPHATALR ALSTSEHGLF TARQTLPE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.599 177.584 0.026 0.000 1.274 11 A CA 0.000 52.047 52.037 0.017 0.000 0.836 11 A CB 0.000 19.010 19.000 0.016 0.000 0.831 12 D N 1.667 122.087 120.400 0.033 0.000 2.319 12 D HA 0.171 4.808 4.640 -0.006 0.000 0.230 12 D C 0.382 176.718 176.300 0.060 0.000 1.094 12 D CA 0.628 54.655 54.000 0.044 0.000 0.856 12 D CB 0.046 40.876 40.800 0.050 0.000 0.915 12 D HN 0.549 nan 8.370 nan 0.000 0.517 13 E N 0.106 120.338 120.200 0.054 0.000 2.313 13 E HA 0.255 4.601 4.350 -0.006 0.000 0.276 13 E C -0.063 176.580 176.600 0.072 0.000 1.031 13 E CA -0.748 55.692 56.400 0.067 0.000 0.857 13 E CB 1.487 31.211 29.700 0.041 0.000 1.040 13 E HN -0.074 nan 8.360 nan 0.000 0.408 14 V N 0.705 120.673 119.914 0.091 0.000 2.732 14 V HA 0.615 4.731 4.120 -0.006 0.000 0.310 14 V C -0.264 175.889 176.094 0.098 0.000 1.053 14 V CA -0.700 61.639 62.300 0.066 0.000 0.957 14 V CB 1.701 33.510 31.823 -0.025 0.000 1.018 14 V HN 0.747 nan 8.190 nan 0.000 0.452 15 T N 4.240 118.863 114.554 0.115 0.000 2.847 15 T HA 0.456 4.803 4.350 -0.006 0.000 0.291 15 T C -0.943 173.901 174.700 0.241 0.000 0.998 15 T CA 0.047 62.243 62.100 0.159 0.000 0.967 15 T CB 0.831 69.761 68.868 0.104 0.000 0.954 15 T HN 0.645 nan 8.240 nan 0.000 0.441 16 F N 4.756 124.759 119.950 0.089 0.000 2.424 16 F HA 0.543 5.072 4.527 0.003 0.000 0.356 16 F C -0.385 175.537 175.800 0.203 0.000 1.110 16 F CA -0.769 57.309 58.000 0.131 0.000 1.161 16 F CB 0.500 39.614 39.000 0.191 0.000 1.115 16 F HN 0.231 nan 8.300 nan 0.000 0.507 17 V N 6.473 126.245 119.914 -0.237 0.000 2.417 17 V HA 0.344 4.460 4.120 -0.006 0.000 0.291 17 V C -0.554 175.312 176.094 -0.379 0.000 1.024 17 V CA -0.838 61.329 62.300 -0.223 0.000 0.861 17 V CB 1.527 33.203 31.823 -0.246 0.000 0.985 17 V HN 0.700 nan 8.190 nan 0.000 0.436 18 N N 4.035 122.584 118.700 -0.251 0.000 2.491 18 N HA 0.312 5.049 4.740 -0.006 0.000 0.274 18 N C -0.665 174.665 175.510 -0.300 0.000 1.023 18 N CA -0.582 52.286 53.050 -0.303 0.000 0.902 18 N CB 1.844 40.203 38.487 -0.213 0.000 1.267 18 N HN 0.683 nan 8.380 nan 0.000 0.503 19 R N 3.882 124.219 120.500 -0.272 0.000 2.216 19 R HA 0.306 4.642 4.340 -0.006 0.000 0.332 19 R C -0.928 175.205 176.300 -0.279 0.000 1.056 19 R CA -0.179 55.819 56.100 -0.170 0.000 0.901 19 R CB 0.200 30.455 30.300 -0.075 0.000 1.039 19 R HN 0.319 nan 8.270 nan 0.000 0.456 20 F N 2.230 122.227 119.950 0.078 0.000 2.427 20 F HA 0.263 4.796 4.527 0.011 0.000 0.346 20 F C 0.360 176.098 175.800 -0.103 0.000 1.120 20 F CA -0.573 57.424 58.000 -0.005 0.000 1.033 20 F CB 2.311 41.260 39.000 -0.085 0.000 1.126 20 F HN 0.342 nan 8.300 nan 0.000 0.462 21 T N 3.903 118.468 114.554 0.018 0.000 2.781 21 T HA 0.349 4.695 4.350 -0.006 0.000 0.305 21 T C -0.126 174.305 174.700 -0.448 0.000 1.001 21 T CA -0.518 61.505 62.100 -0.128 0.000 0.950 21 T CB 0.491 69.331 68.868 -0.046 0.000 0.955 21 T HN 0.188 nan 8.240 nan 0.000 0.471 22 V N 5.068 124.748 119.914 -0.390 0.000 2.488 22 V HA 0.155 4.271 4.120 -0.006 0.000 0.277 22 V C 0.952 176.862 176.094 -0.307 0.000 1.046 22 V CA -0.316 61.710 62.300 -0.456 0.000 0.986 22 V CB 0.635 32.175 31.823 -0.472 0.000 0.989 22 V HN 0.884 nan 8.190 nan 0.000 0.475 23 H N 3.026 122.100 119.070 0.006 0.000 2.557 23 H HA 0.243 4.793 4.556 -0.010 0.000 0.281 23 H C 1.384 176.731 175.328 0.031 0.000 0.990 23 H CA 0.862 56.925 56.048 0.026 0.000 1.278 23 H CB 0.420 30.205 29.762 0.038 0.000 1.451 23 H HN 0.723 nan 8.280 nan 0.000 0.516 24 G N 0.414 109.295 108.800 0.136 0.000 2.829 24 G HA2 0.440 4.397 3.960 -0.006 0.000 0.173 24 G HA3 0.440 4.397 3.960 -0.006 0.000 0.173 24 G C -0.396 174.552 174.900 0.080 0.000 1.476 24 G CA 0.067 45.228 45.100 0.102 0.000 1.072 24 G HN 0.368 nan 8.290 nan 0.000 0.577 25 A N 0.313 123.180 122.820 0.079 0.000 2.404 25 A HA 0.536 4.852 4.320 -0.006 0.000 0.273 25 A C -1.146 176.499 177.584 0.102 0.000 1.144 25 A CA -0.828 51.255 52.037 0.078 0.000 0.806 25 A CB 0.623 19.662 19.000 0.066 0.000 1.080 25 A HN 0.285 nan 8.150 nan 0.000 0.509 26 P HA -0.191 nan 4.420 nan 0.000 0.216 26 P C 1.733 179.132 177.300 0.164 0.000 1.150 26 P CA 2.047 65.247 63.100 0.167 0.000 0.837 26 P CB 0.188 32.006 31.700 0.197 0.000 0.786 27 A N 0.127 123.015 122.820 0.113 0.000 1.873 27 A HA -0.297 4.020 4.320 -0.006 0.000 0.218 27 A C 2.354 179.972 177.584 0.056 0.000 1.193 27 A CA 2.053 54.138 52.037 0.080 0.000 0.629 27 A CB -1.453 17.582 19.000 0.058 0.000 0.826 27 A HN 0.195 nan 8.150 nan 0.000 0.447 28 E N -1.510 118.727 120.200 0.061 0.000 2.110 28 E HA -0.206 4.140 4.350 -0.006 0.000 0.193 28 E C 1.788 178.399 176.600 0.019 0.000 0.988 28 E CA 1.365 57.788 56.400 0.037 0.000 0.804 28 E CB -0.233 29.497 29.700 0.050 0.000 0.745 28 E HN 0.649 nan 8.360 nan 0.000 0.458 29 F N 1.846 121.746 119.950 -0.083 0.000 2.102 29 F HA -0.146 4.378 4.527 -0.004 0.000 0.298 29 F C 1.986 177.682 175.800 -0.174 0.000 1.105 29 F CA 1.717 59.621 58.000 -0.160 0.000 1.239 29 F CB -0.110 38.734 39.000 -0.260 0.000 0.991 29 F HN -0.027 nan 8.300 nan 0.000 0.474 30 E N -0.440 119.613 120.200 -0.244 0.000 2.153 30 E HA -0.180 4.167 4.350 -0.006 0.000 0.194 30 E C 2.398 178.895 176.600 -0.172 0.000 0.988 30 E CA 1.174 57.419 56.400 -0.258 0.000 0.811 30 E CB -0.225 29.457 29.700 -0.029 0.000 0.746 30 E HN 0.358 nan 8.360 nan 0.000 0.466 31 S N 0.104 115.729 115.700 -0.125 0.000 2.343 31 S HA -0.140 4.326 4.470 -0.006 0.000 0.219 31 S C 2.132 176.641 174.600 -0.150 0.000 1.033 31 S CA 0.887 59.030 58.200 -0.096 0.000 1.014 31 S CB -0.132 63.034 63.200 -0.057 0.000 0.915 31 S HN 0.073 nan 8.310 nan 0.000 0.435 32 V N 1.098 120.891 119.914 -0.201 0.000 2.332 32 V HA -0.193 3.924 4.120 -0.006 0.000 0.248 32 V C 1.888 177.786 176.094 -0.328 0.000 1.055 32 V CA 1.985 64.150 62.300 -0.226 0.000 1.038 32 V CB -0.679 31.022 31.823 -0.203 0.000 0.651 32 V HN 0.491 nan 8.190 nan 0.000 0.450 33 F N 1.039 120.622 119.950 -0.613 0.000 2.102 33 F HA -0.189 4.333 4.527 -0.008 0.000 0.298 33 F C 2.330 177.914 175.800 -0.359 0.000 1.105 33 F CA 1.571 59.222 58.000 -0.581 0.000 1.239 33 F CB -0.594 37.925 39.000 -0.800 0.000 0.991 33 F HN 0.092 nan 8.300 nan 0.000 0.474 34 A N 0.379 123.147 122.820 -0.088 0.000 1.892 34 A HA -0.267 4.049 4.320 -0.006 0.000 0.218 34 A C 2.322 179.765 177.584 -0.234 0.000 1.188 34 A CA 2.126 54.114 52.037 -0.082 0.000 0.631 34 A CB -0.815 18.171 19.000 -0.023 0.000 0.822 34 A HN 0.461 nan 8.150 nan 0.000 0.447 35 R N -1.231 119.100 120.500 -0.280 0.000 2.115 35 R HA -0.066 4.271 4.340 -0.006 0.000 0.230 35 R C 2.297 178.180 176.300 -0.696 0.000 1.111 35 R CA 1.617 57.511 56.100 -0.344 0.000 0.976 35 R CB -0.593 29.575 30.300 -0.221 0.000 0.870 35 R HN 0.593 nan 8.270 nan 0.000 0.445 36 T N 0.960 115.008 114.554 -0.844 0.000 2.652 36 T HA -0.181 4.165 4.350 -0.006 0.000 0.267 36 T C 1.980 176.296 174.700 -0.639 0.000 1.039 36 T CA 1.549 63.103 62.100 -0.910 0.000 1.153 36 T CB -0.327 68.132 68.868 -0.682 0.000 0.863 36 T HN 0.366 nan 8.240 nan 0.000 0.428 37 A N 1.541 123.982 122.820 -0.632 0.000 1.908 37 A HA 0.072 4.388 4.320 -0.006 0.000 0.218 37 A C 2.658 180.037 177.584 -0.342 0.000 1.181 37 A CA 2.025 53.762 52.037 -0.501 0.000 0.627 37 A CB -1.182 17.406 19.000 -0.688 0.000 0.818 37 A HN 0.531 nan 8.150 nan 0.000 0.445 38 A N -0.997 121.651 122.820 -0.287 0.000 1.877 38 A HA -0.059 4.258 4.320 -0.006 0.000 0.216 38 A C 2.064 179.522 177.584 -0.210 0.000 1.186 38 A CA 1.690 53.608 52.037 -0.198 0.000 0.620 38 A CB -0.787 18.132 19.000 -0.135 0.000 0.822 38 A HN 0.787 nan 8.150 nan 0.000 0.443 39 F N -0.082 119.647 119.950 -0.369 0.000 2.069 39 F HA -0.186 4.337 4.527 -0.007 0.000 0.298 39 F C 1.858 177.470 175.800 -0.314 0.000 1.113 39 F CA 1.813 59.622 58.000 -0.319 0.000 1.214 39 F CB -0.484 38.319 39.000 -0.329 0.000 0.978 39 F HN 0.193 nan 8.300 nan 0.000 0.474 40 F N 0.917 120.640 119.950 -0.378 0.000 2.171 40 F HA -0.047 4.477 4.527 -0.005 0.000 0.300 40 F C 2.670 177.905 175.800 -0.942 0.000 1.090 40 F CA 0.953 58.665 58.000 -0.481 0.000 1.293 40 F CB -1.711 37.174 39.000 -0.191 0.000 1.013 40 F HN 0.097 nan 8.300 nan 0.000 0.486 41 A N 0.766 123.013 122.820 -0.956 0.000 2.042 41 A HA -0.234 4.083 4.320 -0.006 0.000 0.222 41 A C 2.170 179.440 177.584 -0.524 0.000 1.167 41 A CA 1.970 53.328 52.037 -1.133 0.000 0.649 41 A CB -0.815 17.854 19.000 -0.551 0.000 0.809 41 A HN 0.542 nan 8.150 nan 0.000 0.457 42 R N -1.344 118.932 120.500 -0.372 0.000 2.393 42 R HA 0.170 4.507 4.340 -0.006 0.000 0.244 42 R C -0.497 175.708 176.300 -0.159 0.000 0.920 42 R CA -0.304 55.672 56.100 -0.207 0.000 1.076 42 R CB 0.090 30.288 30.300 -0.169 0.000 1.119 42 R HN 0.290 nan 8.270 nan 0.000 0.524 43 Q N 2.404 122.112 119.800 -0.154 0.000 2.288 43 Q HA 0.310 4.646 4.340 -0.006 0.000 0.254 43 Q C -2.289 173.805 176.000 0.158 0.000 0.932 43 Q CA -2.593 53.217 55.803 0.012 0.000 0.902 43 Q CB 1.045 29.891 28.738 0.181 0.000 1.203 43 Q HN 0.081 nan 8.270 nan 0.000 0.415 44 P HA 0.062 nan 4.420 nan 0.000 0.266 44 P C 0.638 178.098 177.300 0.267 0.000 1.195 44 P CA 0.694 63.885 63.100 0.151 0.000 0.768 44 P CB 0.460 32.218 31.700 0.096 0.000 0.838 45 G N 1.498 110.438 108.800 0.233 0.000 2.176 45 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.253 45 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.253 45 G C 0.019 175.087 174.900 0.279 0.000 0.979 45 G CA -0.345 44.917 45.100 0.271 0.000 0.641 45 G HN 0.554 nan 8.290 nan 0.000 0.530 46 F N 1.263 121.217 119.950 0.006 0.000 2.529 46 F HA 0.474 4.996 4.527 -0.007 0.000 0.365 46 F C 1.298 176.941 175.800 -0.260 0.000 1.102 46 F CA 0.746 58.486 58.000 -0.433 0.000 1.271 46 F CB 1.163 39.868 39.000 -0.492 0.000 1.120 46 F HN -0.062 nan 8.300 nan 0.000 0.579 47 V N 4.884 124.158 119.914 -1.067 0.000 2.840 47 V HA 0.289 4.406 4.120 -0.006 0.000 0.234 47 V C 0.069 175.641 176.094 -0.870 0.000 1.159 47 V CA 0.722 62.615 62.300 -0.678 0.000 1.194 47 V CB -0.081 31.504 31.823 -0.397 0.000 0.971 47 V HN 0.840 nan 8.190 nan 0.000 0.494 48 R N 0.462 120.245 120.500 -1.195 0.000 2.741 48 R HA 0.485 4.821 4.340 -0.006 0.000 0.274 48 R C -1.494 174.543 176.300 -0.438 0.000 1.029 48 R CA -0.715 54.958 56.100 -0.712 0.000 0.880 48 R CB 1.288 31.401 30.300 -0.312 0.000 1.264 48 R HN 0.436 nan 8.270 nan 0.000 0.465 49 H N -0.084 118.964 119.070 -0.037 0.000 3.029 49 H HA 0.461 5.013 4.556 -0.007 0.000 0.358 49 H C -1.847 173.584 175.328 0.172 0.000 1.129 49 H CA -0.703 55.443 56.048 0.163 0.000 1.230 49 H CB 2.859 32.869 29.762 0.413 0.000 1.827 49 H HN 0.710 nan 8.280 nan 0.000 0.530 50 T N 4.424 119.144 114.554 0.276 0.000 2.886 50 T HA 0.319 4.665 4.350 -0.006 0.000 0.292 50 T C -0.675 174.218 174.700 0.322 0.000 1.012 50 T CA -0.743 61.464 62.100 0.178 0.000 0.982 50 T CB 1.933 70.840 68.868 0.065 0.000 1.018 50 T HN 0.445 nan 8.240 nan 0.000 0.451 51 L N 3.795 125.171 121.223 0.254 0.000 2.307 51 L HA 0.679 5.016 4.340 -0.006 0.000 0.284 51 L C -1.379 175.565 176.870 0.123 0.000 1.023 51 L CA -0.598 54.319 54.840 0.128 0.000 0.810 51 L CB 0.681 42.712 42.059 -0.048 0.000 1.231 51 L HN 0.604 nan 8.230 nan 0.000 0.423 52 L N 5.156 126.458 121.223 0.132 0.000 2.346 52 L HA 0.639 4.976 4.340 -0.006 0.000 0.274 52 L C -0.299 176.551 176.870 -0.033 0.000 1.007 52 L CA -0.742 54.130 54.840 0.053 0.000 0.818 52 L CB 1.929 44.006 42.059 0.029 0.000 1.284 52 L HN 0.587 nan 8.230 nan 0.000 0.424 53 R N 1.974 122.362 120.500 -0.188 0.000 2.494 53 R HA 0.295 4.632 4.340 -0.006 0.000 0.305 53 R C -0.675 175.446 176.300 -0.299 0.000 0.959 53 R CA -0.633 55.170 56.100 -0.495 0.000 0.864 53 R CB 1.893 31.851 30.300 -0.571 0.000 1.159 53 R HN 0.646 nan 8.270 nan 0.000 0.446 54 E N 2.712 122.735 120.200 -0.295 0.000 2.360 54 E HA 0.010 4.357 4.350 -0.006 0.000 0.269 54 E C 0.601 177.116 176.600 -0.142 0.000 1.022 54 E CA -0.051 56.250 56.400 -0.166 0.000 0.887 54 E CB 0.859 30.483 29.700 -0.126 0.000 0.990 54 E HN 0.504 nan 8.360 nan 0.000 0.426 55 R N 2.853 123.295 120.500 -0.096 0.000 2.092 55 R HA -0.092 4.244 4.340 -0.006 0.000 0.231 55 R C 0.475 176.739 176.300 -0.061 0.000 1.119 55 R CA 1.052 57.108 56.100 -0.074 0.000 0.970 55 R CB 0.129 30.397 30.300 -0.053 0.000 0.864 55 R HN 0.535 nan 8.270 nan 0.000 0.440 56 D N 0.268 120.635 120.400 -0.055 0.000 2.342 56 D HA 0.103 4.739 4.640 -0.006 0.000 0.221 56 D C -0.394 175.881 176.300 -0.041 0.000 1.101 56 D CA 0.537 54.513 54.000 -0.041 0.000 0.837 56 D CB 0.426 41.207 40.800 -0.031 0.000 0.938 56 D HN 0.006 nan 8.370 nan 0.000 0.508 57 K N 0.457 120.821 120.400 -0.060 0.000 2.731 57 K HA 0.103 4.419 4.320 -0.006 0.000 0.257 57 K C -0.441 176.110 176.600 -0.081 0.000 1.032 57 K CA -0.276 55.976 56.287 -0.059 0.000 0.983 57 K CB 1.555 34.019 32.500 -0.061 0.000 1.248 57 K HN -0.248 nan 8.250 nan 0.000 0.484 58 D N 0.648 121.018 120.400 -0.049 0.000 2.271 58 D HA -0.212 4.425 4.640 -0.006 0.000 0.207 58 D C 1.113 177.398 176.300 -0.025 0.000 0.983 58 D CA 1.235 55.212 54.000 -0.038 0.000 0.878 58 D CB 0.152 40.953 40.800 0.001 0.000 0.920 58 D HN 0.474 nan 8.370 nan 0.000 0.479 59 N N -0.715 117.969 118.700 -0.026 0.000 2.200 59 N HA -0.001 4.736 4.740 -0.006 0.000 0.224 59 N C -0.637 174.865 175.510 -0.015 0.000 1.179 59 N CA -0.177 52.873 53.050 -0.001 0.000 0.877 59 N CB 0.542 39.031 38.487 0.003 0.000 1.072 59 N HN -0.068 nan 8.380 nan 0.000 0.519 60 S N 0.087 115.742 115.700 -0.076 0.000 2.451 60 S HA 0.580 5.046 4.470 -0.006 0.000 0.301 60 S C -1.591 172.927 174.600 -0.136 0.000 1.116 60 S CA -0.386 57.780 58.200 -0.057 0.000 1.093 60 S CB 0.492 63.654 63.200 -0.063 0.000 1.017 60 S HN 0.227 nan 8.310 nan 0.000 0.482 61 Y N 1.914 122.191 120.300 -0.039 0.000 2.581 61 Y HA 0.664 5.208 4.550 -0.010 0.000 0.345 61 Y C -0.551 175.414 175.900 0.108 0.000 1.036 61 Y CA -0.800 57.314 58.100 0.023 0.000 1.042 61 Y CB 2.255 40.714 38.460 -0.002 0.000 1.289 61 Y HN 0.407 nan 8.280 nan 0.000 0.471 62 V N 1.905 121.992 119.914 0.287 0.000 2.668 62 V HA 0.810 4.927 4.120 -0.006 0.000 0.304 62 V C -0.737 175.512 176.094 0.257 0.000 1.071 62 V CA -0.875 61.548 62.300 0.205 0.000 0.894 62 V CB 1.551 33.414 31.823 0.067 0.000 1.008 62 V HN 0.862 nan 8.190 nan 0.000 0.425 63 A N 5.674 128.695 122.820 0.334 0.000 2.320 63 A HA 0.988 5.304 4.320 -0.006 0.000 0.334 63 A C -0.826 176.932 177.584 0.291 0.000 1.147 63 A CA -0.628 51.651 52.037 0.403 0.000 0.820 63 A CB 1.079 20.538 19.000 0.765 0.000 1.218 63 A HN 0.771 nan 8.150 nan 0.000 0.482 64 I N 0.827 121.583 120.570 0.310 0.000 2.534 64 I HA 0.522 4.689 4.170 -0.006 0.000 0.286 64 I C -0.140 176.135 176.117 0.263 0.000 1.094 64 I CA -0.333 61.088 61.300 0.202 0.000 1.055 64 I CB 2.005 40.055 38.000 0.084 0.000 1.225 64 I HN 0.696 nan 8.210 nan 0.000 0.435 65 A N 6.388 129.386 122.820 0.296 0.000 2.319 65 A HA 0.792 5.108 4.320 -0.006 0.000 0.310 65 A C -0.783 176.850 177.584 0.081 0.000 1.152 65 A CA -0.530 51.642 52.037 0.225 0.000 0.783 65 A CB 1.387 20.651 19.000 0.439 0.000 1.184 65 A HN 0.411 nan 8.150 nan 0.000 0.474 66 V N 2.277 122.052 119.914 -0.232 0.000 2.439 66 V HA 0.483 4.600 4.120 -0.006 0.000 0.282 66 V C -0.681 175.131 176.094 -0.470 0.000 1.039 66 V CA -0.168 62.004 62.300 -0.215 0.000 0.913 66 V CB 0.617 32.305 31.823 -0.225 0.000 0.983 66 V HN 0.897 nan 8.190 nan 0.000 0.460 67 W N 1.474 122.720 121.300 -0.091 0.000 2.799 67 W HA 0.510 5.165 4.660 -0.009 0.000 0.349 67 W C 1.527 178.026 176.519 -0.033 0.000 1.100 67 W CA -0.393 56.922 57.345 -0.049 0.000 1.174 67 W CB 1.338 30.825 29.460 0.046 0.000 1.427 67 W HN 0.683 nan 8.180 nan 0.000 0.547 68 T N -2.326 112.361 114.554 0.221 0.000 2.833 68 T HA -0.093 4.254 4.350 -0.006 0.000 0.269 68 T C -0.013 174.766 174.700 0.132 0.000 1.054 68 T CA 1.850 64.026 62.100 0.126 0.000 1.135 68 T CB -0.435 68.499 68.868 0.110 0.000 0.869 68 T HN 0.510 nan 8.240 nan 0.000 0.466 69 D N -2.617 117.888 120.400 0.175 0.000 2.671 69 D HA 0.209 4.845 4.640 -0.006 0.000 0.273 69 D C 0.591 176.986 176.300 0.159 0.000 1.264 69 D CA -0.843 53.245 54.000 0.146 0.000 0.788 69 D CB 0.128 41.000 40.800 0.119 0.000 1.324 69 D HN -0.059 nan 8.370 nan 0.000 0.424 70 H N -0.114 118.992 119.070 0.061 0.000 2.319 70 H HA -0.155 4.396 4.556 -0.008 0.000 0.299 70 H C 0.881 176.262 175.328 0.087 0.000 1.092 70 H CA 2.452 58.536 56.048 0.061 0.000 1.302 70 H CB 0.220 30.005 29.762 0.039 0.000 1.373 70 H HN 0.625 nan 8.280 nan 0.000 0.497 71 D N 0.130 120.627 120.400 0.161 0.000 2.097 71 D HA -0.108 4.529 4.640 -0.006 0.000 0.195 71 D C 2.318 178.611 176.300 -0.012 0.000 0.989 71 D CA 1.596 55.643 54.000 0.079 0.000 0.827 71 D CB -0.414 40.438 40.800 0.088 0.000 0.966 71 D HN 0.432 nan 8.370 nan 0.000 0.456 72 A N -0.163 122.676 122.820 0.032 0.000 1.892 72 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 72 A C 2.308 179.765 177.584 -0.213 0.000 1.188 72 A CA 1.773 53.829 52.037 0.031 0.000 0.631 72 A CB -1.390 17.734 19.000 0.206 0.000 0.822 72 A HN 0.466 nan 8.150 nan 0.000 0.447 73 F N 1.761 121.378 119.950 -0.555 0.000 2.075 73 F HA -0.259 4.263 4.527 -0.008 0.000 0.297 73 F C 2.523 177.807 175.800 -0.860 0.000 1.113 73 F CA 2.291 59.571 58.000 -1.199 0.000 1.218 73 F CB -0.393 37.973 39.000 -1.056 0.000 0.984 73 F HN 0.327 nan 8.300 nan 0.000 0.472 74 R N 0.392 120.515 120.500 -0.628 0.000 2.105 74 R HA -0.141 4.195 4.340 -0.006 0.000 0.239 74 R C 2.236 178.285 176.300 -0.418 0.000 1.135 74 R CA 1.784 57.544 56.100 -0.566 0.000 0.967 74 R CB -0.924 29.228 30.300 -0.247 0.000 0.861 74 R HN 0.269 nan 8.270 nan 0.000 0.442 75 R N 0.535 120.852 120.500 -0.305 0.000 2.081 75 R HA -0.046 4.291 4.340 -0.006 0.000 0.235 75 R C 2.505 178.677 176.300 -0.213 0.000 1.131 75 R CA 1.533 57.520 56.100 -0.189 0.000 0.960 75 R CB -0.421 29.817 30.300 -0.105 0.000 0.856 75 R HN 0.431 nan 8.270 nan 0.000 0.436 76 A N 0.986 123.578 122.820 -0.379 0.000 1.933 76 A HA -0.102 4.215 4.320 -0.006 0.000 0.218 76 A C 2.101 179.565 177.584 -0.199 0.000 1.175 76 A CA 1.018 52.879 52.037 -0.292 0.000 0.628 76 A CB -0.387 18.226 19.000 -0.644 0.000 0.814 76 A HN 0.175 nan 8.150 nan 0.000 0.444 77 L N -1.222 119.693 121.223 -0.513 0.000 2.217 77 L HA -0.087 4.250 4.340 -0.006 0.000 0.211 77 L C 2.689 179.543 176.870 -0.026 0.000 1.107 77 L CA 1.130 55.758 54.840 -0.353 0.000 0.783 77 L CB -0.539 41.136 42.059 -0.639 0.000 0.919 77 L HN 0.470 nan 8.230 nan 0.000 0.442 78 A N -1.509 121.265 122.820 -0.077 0.000 2.251 78 A HA 0.016 4.332 4.320 -0.006 0.000 0.209 78 A C 0.940 178.548 177.584 0.040 0.000 1.187 78 A CA -0.105 51.924 52.037 -0.013 0.000 0.823 78 A CB -0.076 18.894 19.000 -0.049 0.000 0.846 78 A HN 0.254 nan 8.150 nan 0.000 0.486 79 Q N 0.568 120.427 119.800 0.098 0.000 2.286 79 Q HA 0.051 4.388 4.340 -0.006 0.000 0.290 79 Q C -1.507 174.558 176.000 0.108 0.000 1.049 79 Q CA -1.287 54.611 55.803 0.158 0.000 0.923 79 Q CB 0.586 29.549 28.738 0.375 0.000 1.183 79 Q HN 0.300 nan 8.270 nan 0.000 0.383 80 P HA -0.118 nan 4.420 nan 0.000 0.222 80 P C 1.024 178.262 177.300 -0.103 0.000 1.147 80 P CA 1.149 64.232 63.100 -0.028 0.000 0.790 80 P CB 0.188 31.872 31.700 -0.026 0.000 0.780 81 G N -0.648 108.108 108.800 -0.073 0.000 2.471 81 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.219 81 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.219 81 G C 1.187 175.611 174.900 -0.793 0.000 1.125 81 G CA -0.014 44.910 45.100 -0.295 0.000 0.775 81 G HN 0.184 nan 8.290 nan 0.000 0.548 82 F N 1.419 120.902 119.950 -0.778 0.000 2.456 82 F HA 0.220 4.741 4.527 -0.009 0.000 0.298 82 F C 2.221 177.732 175.800 -0.481 0.000 1.104 82 F CA 0.047 57.585 58.000 -0.771 0.000 1.435 82 F CB -0.142 38.707 39.000 -0.253 0.000 1.078 82 F HN 0.035 nan 8.300 nan 0.000 0.546 83 L N 1.346 122.260 121.223 -0.516 0.000 2.083 83 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 83 L C -0.286 176.276 176.870 -0.514 0.000 1.083 83 L CA 1.322 55.850 54.840 -0.520 0.000 0.752 83 L CB -2.330 39.552 42.059 -0.295 0.000 0.899 83 L HN 0.126 nan 8.230 nan 0.000 0.433 84 P HA -0.110 nan 4.420 nan 0.000 0.224 84 P C 1.191 178.281 177.300 -0.351 0.000 1.157 84 P CA 1.359 64.216 63.100 -0.405 0.000 0.799 84 P CB -0.115 31.336 31.700 -0.414 0.000 0.809 85 H N 0.837 119.682 119.070 -0.375 0.000 2.326 85 H HA 0.039 4.591 4.556 -0.007 0.000 0.301 85 H C 2.185 177.335 175.328 -0.298 0.000 1.081 85 H CA 1.519 57.385 56.048 -0.303 0.000 1.334 85 H CB -1.213 28.397 29.762 -0.254 0.000 1.385 85 H HN 0.081 nan 8.280 nan 0.000 0.504 86 A N 0.584 123.111 122.820 -0.489 0.000 1.892 86 A HA -0.213 4.104 4.320 -0.006 0.000 0.218 86 A C 2.647 180.125 177.584 -0.177 0.000 1.188 86 A CA 2.541 54.299 52.037 -0.465 0.000 0.631 86 A CB -1.083 17.386 19.000 -0.885 0.000 0.822 86 A HN 0.454 nan 8.150 nan 0.000 0.447 87 T N 0.069 114.502 114.554 -0.202 0.000 2.746 87 T HA 0.015 4.361 4.350 -0.006 0.000 0.267 87 T C 2.201 176.877 174.700 -0.041 0.000 1.039 87 T CA 1.599 63.637 62.100 -0.104 0.000 1.142 87 T CB -0.423 68.370 68.868 -0.125 0.000 0.866 87 T HN 0.613 nan 8.240 nan 0.000 0.444 88 A N 0.985 123.776 122.820 -0.050 0.000 1.898 88 A HA 0.089 4.406 4.320 -0.006 0.000 0.216 88 A C 2.299 179.904 177.584 0.035 0.000 1.181 88 A CA 0.997 53.027 52.037 -0.013 0.000 0.620 88 A CB -0.764 18.219 19.000 -0.029 0.000 0.819 88 A HN 0.449 nan 8.150 nan 0.000 0.442 89 L N -1.088 120.167 121.223 0.053 0.000 2.017 89 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 89 L C 2.885 179.885 176.870 0.217 0.000 1.073 89 L CA 1.371 56.297 54.840 0.144 0.000 0.745 89 L CB -0.433 41.752 42.059 0.211 0.000 0.894 89 L HN 0.351 nan 8.230 nan 0.000 0.432 90 R N -0.335 120.271 120.500 0.176 0.000 2.096 90 R HA -0.155 4.182 4.340 -0.006 0.000 0.235 90 R C 2.365 178.761 176.300 0.160 0.000 1.127 90 R CA 1.275 57.485 56.100 0.182 0.000 0.968 90 R CB -0.408 29.965 30.300 0.123 0.000 0.861 90 R HN 0.373 nan 8.270 nan 0.000 0.440 91 A N 0.862 123.752 122.820 0.117 0.000 1.908 91 A HA -0.122 4.194 4.320 -0.006 0.000 0.218 91 A C 1.971 179.641 177.584 0.143 0.000 1.181 91 A CA 1.236 53.335 52.037 0.104 0.000 0.627 91 A CB -0.284 18.754 19.000 0.063 0.000 0.818 91 A HN 0.220 nan 8.150 nan 0.000 0.445 92 L N -0.461 120.859 121.223 0.162 0.000 2.585 92 L HA 0.156 4.493 4.340 -0.006 0.000 0.226 92 L C 0.428 177.387 176.870 0.148 0.000 1.113 92 L CA 0.459 55.403 54.840 0.174 0.000 0.876 92 L CB 0.071 42.246 42.059 0.193 0.000 1.072 92 L HN 0.482 nan 8.230 nan 0.000 0.468 93 S N -2.310 113.501 115.700 0.184 0.000 2.537 93 S HA 0.384 4.851 4.470 -0.006 0.000 0.271 93 S C -0.460 174.270 174.600 0.217 0.000 1.148 93 S CA -0.778 57.466 58.200 0.074 0.000 0.868 93 S CB 1.596 64.919 63.200 0.205 0.000 1.115 93 S HN -0.092 nan 8.310 nan 0.000 0.461 94 T N 2.737 117.383 114.554 0.153 0.000 2.832 94 T HA 0.633 4.980 4.350 -0.006 0.000 0.296 94 T C 0.146 174.952 174.700 0.177 0.000 0.968 94 T CA -0.281 61.956 62.100 0.227 0.000 1.107 94 T CB 0.931 69.953 68.868 0.257 0.000 0.916 94 T HN 0.999 nan 8.240 nan 0.000 0.517 95 S N 2.662 118.463 115.700 0.168 0.000 2.521 95 S HA 0.507 4.973 4.470 -0.006 0.000 0.295 95 S C -1.019 173.621 174.600 0.068 0.000 1.098 95 S CA -0.872 57.361 58.200 0.056 0.000 0.999 95 S CB 1.751 65.007 63.200 0.093 0.000 1.034 95 S HN 0.745 nan 8.310 nan 0.000 0.483 96 E N 3.649 123.830 120.200 -0.032 0.000 2.185 96 E HA 0.349 4.696 4.350 -0.006 0.000 0.261 96 E C -0.959 175.592 176.600 -0.082 0.000 0.879 96 E CA -0.623 55.732 56.400 -0.074 0.000 0.756 96 E CB 0.742 30.409 29.700 -0.055 0.000 1.152 96 E HN 0.958 nan 8.360 nan 0.000 0.416 97 H N 1.371 120.400 119.070 -0.070 0.000 2.907 97 H HA 0.872 5.438 4.556 0.016 0.000 0.361 97 H C -0.562 174.725 175.328 -0.068 0.000 1.194 97 H CA -1.064 54.889 56.048 -0.159 0.000 1.152 97 H CB 2.128 31.777 29.762 -0.190 0.000 1.867 97 H HN 0.551 nan 8.280 nan 0.000 0.561 98 G N 0.112 108.914 108.800 0.004 0.000 2.601 98 G HA2 0.395 4.351 3.960 -0.006 0.000 0.291 98 G HA3 0.395 4.351 3.960 -0.006 0.000 0.291 98 G C -2.262 172.696 174.900 0.097 0.000 1.456 98 G CA -0.834 44.298 45.100 0.054 0.000 0.804 98 G HN 0.529 nan 8.290 nan 0.000 0.499 99 L N 0.120 121.341 121.223 -0.003 0.000 2.322 99 L HA 0.887 5.224 4.340 -0.006 0.000 0.281 99 L C -1.313 175.408 176.870 -0.250 0.000 1.014 99 L CA -0.722 54.133 54.840 0.024 0.000 0.815 99 L CB 1.083 43.139 42.059 -0.005 0.000 1.247 99 L HN 0.404 nan 8.230 nan 0.000 0.421 100 F N 0.935 120.877 119.950 -0.013 0.000 2.593 100 F HA 0.714 5.228 4.527 -0.022 0.000 0.320 100 F C 0.286 176.083 175.800 -0.005 0.000 1.060 100 F CA -0.582 57.413 58.000 -0.009 0.000 0.940 100 F CB 2.324 41.315 39.000 -0.015 0.000 1.268 100 F HN 0.474 nan 8.300 nan 0.000 0.475 101 T N -0.627 114.033 114.554 0.178 0.000 2.918 101 T HA 0.800 5.147 4.350 -0.006 0.000 0.286 101 T C -0.520 174.249 174.700 0.115 0.000 1.026 101 T CA -0.973 61.195 62.100 0.114 0.000 1.031 101 T CB 1.698 70.602 68.868 0.060 0.000 1.046 101 T HN 0.793 nan 8.240 nan 0.000 0.479 102 A N 2.199 125.062 122.820 0.071 0.000 2.309 102 A HA 0.506 4.822 4.320 -0.006 0.000 0.290 102 A C 1.263 178.868 177.584 0.035 0.000 1.206 102 A CA -0.849 51.215 52.037 0.045 0.000 0.850 102 A CB 0.293 19.306 19.000 0.022 0.000 1.118 102 A HN 0.794 nan 8.150 nan 0.000 0.523 103 R N 1.253 121.773 120.500 0.033 0.000 2.146 103 R HA 0.110 4.446 4.340 -0.006 0.000 0.206 103 R C -0.127 176.181 176.300 0.014 0.000 1.049 103 R CA 0.832 56.947 56.100 0.025 0.000 1.029 103 R CB 0.033 30.350 30.300 0.029 0.000 0.949 103 R HN 0.846 nan 8.270 nan 0.000 0.471 104 Q N 0.424 120.229 119.800 0.009 0.000 2.305 104 Q HA 0.394 4.730 4.340 -0.006 0.000 0.271 104 Q C -1.306 174.692 176.000 -0.004 0.000 1.046 104 Q CA -0.342 55.462 55.803 0.002 0.000 0.798 104 Q CB 2.990 31.728 28.738 0.000 0.000 1.286 104 Q HN -0.093 nan 8.270 nan 0.000 0.435 105 T N 2.042 116.592 114.554 -0.006 0.000 2.886 105 T HA 0.695 5.042 4.350 -0.006 0.000 0.292 105 T C -0.853 173.840 174.700 -0.012 0.000 1.012 105 T CA -0.623 61.470 62.100 -0.011 0.000 0.982 105 T CB 1.012 69.872 68.868 -0.013 0.000 1.018 105 T HN 0.367 nan 8.240 nan 0.000 0.451 106 L N 2.901 124.115 121.223 -0.014 0.000 2.493 106 L HA 0.501 4.838 4.340 -0.006 0.000 0.265 106 L C -2.118 174.742 176.870 -0.016 0.000 0.954 106 L CA -1.916 52.916 54.840 -0.013 0.000 0.844 106 L CB 2.155 44.207 42.059 -0.012 0.000 1.302 106 L HN 0.549 nan 8.230 nan 0.000 0.405 107 P HA 0.485 nan 4.420 nan 0.000 0.272 107 P C -0.684 176.608 177.300 -0.013 0.000 1.230 107 P CA -0.123 62.969 63.100 -0.013 0.000 0.788 107 P CB 0.786 32.478 31.700 -0.013 0.000 0.949 108 E N 0.000 120.194 120.200 -0.011 0.000 2.725 108 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 108 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 108 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440