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 2o30_1_B DATA FIRST_RESID 5 DATA SEQUENCE AKYTWDQELN EINIQFPVTG XXXXSAIKIR XVGKKICVKN QGEIVIDGEL DATA SEQUENCE LHEVDVSSLW WVINGDVVDV NVTKKRNEWW DSLLV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.535 177.584 -0.081 0.000 1.274 5 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 5 A CB 0.000 18.920 19.000 -0.133 0.000 0.831 6 K N 0.390 120.738 120.400 -0.088 0.000 2.361 6 K HA 0.278 4.599 4.320 0.000 0.000 0.194 6 K C -0.197 176.514 176.600 0.185 0.000 1.032 6 K CA 1.077 57.398 56.287 0.057 0.000 1.048 6 K CB 0.297 32.861 32.500 0.106 0.000 0.842 6 K HN 0.811 nan 8.250 nan 0.000 0.526 7 Y N -2.021 118.337 120.300 0.097 0.000 2.689 7 Y HA 0.407 4.958 4.550 0.000 0.000 0.333 7 Y C -0.852 175.154 175.900 0.176 0.000 1.208 7 Y CA -1.501 56.699 58.100 0.166 0.000 1.055 7 Y CB 0.842 39.393 38.460 0.152 0.000 1.304 7 Y HN -0.099 nan 8.280 nan 0.000 0.455 8 T N -1.187 113.594 114.554 0.378 0.000 2.907 8 T HA 0.782 5.132 4.350 0.000 0.000 0.290 8 T C -1.333 173.690 174.700 0.538 0.000 1.066 8 T CA -0.580 61.703 62.100 0.305 0.000 1.012 8 T CB 2.523 71.459 68.868 0.114 0.000 1.184 8 T HN 1.404 nan 8.240 nan 0.000 0.522 9 W N 1.296 122.718 121.300 0.203 0.000 3.075 9 W HA 0.679 5.340 4.660 0.000 0.000 0.334 9 W C -2.026 174.553 176.519 0.099 0.000 1.243 9 W CA -1.072 56.374 57.345 0.169 0.000 1.170 9 W CB 0.612 30.196 29.460 0.207 0.000 1.452 9 W HN 0.988 nan 8.180 nan 0.000 0.572 10 D N -0.103 120.337 120.400 0.067 0.000 2.643 10 D HA 0.506 5.146 4.640 0.000 0.000 0.283 10 D C -1.274 175.078 176.300 0.086 0.000 1.242 10 D CA -0.621 53.268 54.000 -0.185 0.000 0.863 10 D CB 1.907 42.630 40.800 -0.129 0.000 1.382 10 D HN 0.558 nan 8.370 nan 0.000 0.444 11 Q N -0.924 118.901 119.800 0.042 0.000 2.418 11 Q HA 0.548 4.888 4.340 0.000 0.000 0.282 11 Q C -1.162 174.955 176.000 0.195 0.000 1.044 11 Q CA -0.994 54.899 55.803 0.151 0.000 0.813 11 Q CB 2.596 31.489 28.738 0.258 0.000 1.428 11 Q HN 0.554 nan 8.270 nan 0.000 0.402 12 E N 0.567 120.869 120.200 0.171 0.000 2.259 12 E HA 0.197 4.547 4.350 0.000 0.000 0.257 12 E C 0.275 176.946 176.600 0.119 0.000 0.998 12 E CA -0.786 55.747 56.400 0.221 0.000 0.866 12 E CB 1.359 31.119 29.700 0.099 0.000 1.220 12 E HN 0.558 nan 8.360 nan 0.000 0.415 13 L N 1.976 123.133 121.223 -0.111 0.000 2.127 13 L HA -0.187 4.153 4.340 0.000 0.000 0.211 13 L C 1.306 177.983 176.870 -0.320 0.000 1.089 13 L CA 1.976 56.438 54.840 -0.632 0.000 0.757 13 L CB -0.368 41.293 42.059 -0.664 0.000 0.899 13 L HN 0.546 nan 8.230 nan 0.000 0.434 14 N N -0.892 117.715 118.700 -0.156 0.000 2.187 14 N HA 0.046 4.786 4.740 0.000 0.000 0.212 14 N C -0.401 175.066 175.510 -0.071 0.000 1.152 14 N CA 0.155 53.145 53.050 -0.098 0.000 0.872 14 N CB 0.154 38.602 38.487 -0.066 0.000 1.025 14 N HN 0.695 nan 8.380 nan 0.000 0.514 15 E N -0.240 119.910 120.200 -0.084 0.000 2.390 15 E HA 0.462 4.812 4.350 0.000 0.000 0.277 15 E C -1.423 175.107 176.600 -0.115 0.000 0.939 15 E CA -0.944 55.412 56.400 -0.073 0.000 0.769 15 E CB 1.571 31.265 29.700 -0.009 0.000 1.251 15 E HN -0.206 nan 8.360 nan 0.000 0.450 16 I N 2.033 122.522 120.570 -0.135 0.000 2.441 16 I HA 0.394 4.564 4.170 0.000 0.000 0.295 16 I C -0.748 175.391 176.117 0.037 0.000 0.994 16 I CA -0.896 60.339 61.300 -0.108 0.000 1.144 16 I CB 1.538 39.343 38.000 -0.325 0.000 1.314 16 I HN 0.599 nan 8.210 nan 0.000 0.445 17 N N 6.792 125.571 118.700 0.131 0.000 2.284 17 N HA 0.612 5.352 4.740 0.000 0.000 0.300 17 N C -0.936 174.709 175.510 0.225 0.000 1.047 17 N CA -0.373 52.766 53.050 0.149 0.000 0.821 17 N CB 3.026 41.586 38.487 0.122 0.000 1.337 17 N HN 0.410 nan 8.380 nan 0.000 0.482 18 I N 1.592 122.281 120.570 0.198 0.000 2.608 18 I HA 0.302 4.472 4.170 0.000 0.000 0.295 18 I C -0.769 175.486 176.117 0.230 0.000 1.049 18 I CA -0.723 60.732 61.300 0.259 0.000 1.063 18 I CB 2.053 40.161 38.000 0.179 0.000 1.248 18 I HN 0.204 nan 8.210 nan 0.000 0.424 19 Q N 5.626 125.594 119.800 0.279 0.000 2.372 19 Q HA 0.753 5.093 4.340 0.000 0.000 0.273 19 Q C -1.279 174.897 176.000 0.294 0.000 1.078 19 Q CA -0.557 55.341 55.803 0.158 0.000 0.806 19 Q CB 2.708 31.505 28.738 0.097 0.000 1.332 19 Q HN 0.516 nan 8.270 nan 0.000 0.435 20 F N -1.334 118.665 119.950 0.083 0.000 2.668 20 F HA 0.877 5.404 4.527 0.000 0.000 0.309 20 F C -2.987 172.837 175.800 0.040 0.000 1.117 20 F CA -2.675 55.371 58.000 0.078 0.000 0.951 20 F CB 1.082 40.132 39.000 0.084 0.000 1.323 20 F HN 0.256 nan 8.300 nan 0.000 0.451 21 P HA 0.247 nan 4.420 nan 0.000 0.284 21 P C -0.746 176.625 177.300 0.118 0.000 1.253 21 P CA -0.283 62.865 63.100 0.081 0.000 0.800 21 P CB 1.991 33.745 31.700 0.092 0.000 0.961 22 V N 2.887 122.815 119.914 0.023 0.000 2.508 22 V HA 0.123 4.243 4.120 0.000 0.000 0.281 22 V C 1.207 177.341 176.094 0.066 0.000 1.041 22 V CA 0.510 62.837 62.300 0.046 0.000 1.016 22 V CB 0.451 32.279 31.823 0.007 0.000 0.984 22 V HN 0.625 nan 8.190 nan 0.000 0.478 23 T N 4.637 119.241 114.554 0.083 0.000 2.801 23 T HA 0.687 5.037 4.350 0.000 0.000 0.306 23 T C 0.158 174.884 174.700 0.043 0.000 1.020 23 T CA 0.215 62.349 62.100 0.057 0.000 0.948 23 T CB 0.116 69.017 68.868 0.054 0.000 0.962 23 T HN 1.005 nan 8.240 nan 0.000 0.465 30 A N 0.863 123.709 122.820 0.044 0.000 2.016 30 A HA 0.487 4.807 4.320 0.000 0.000 0.217 30 A C 0.698 178.274 177.584 -0.013 0.000 1.162 30 A CA 0.670 52.719 52.037 0.020 0.000 0.662 30 A CB -0.491 18.529 19.000 0.033 0.000 0.812 30 A HN 0.507 nan 8.150 nan 0.000 0.450 31 I N 0.840 121.390 120.570 -0.034 0.000 2.312 31 I HA 0.214 4.384 4.170 0.000 0.000 0.290 31 I C -0.478 175.510 176.117 -0.215 0.000 1.008 31 I CA -0.080 61.115 61.300 -0.175 0.000 1.226 31 I CB 1.425 39.190 38.000 -0.393 0.000 1.371 31 I HN 0.046 nan 8.210 nan 0.000 0.468 32 K N 7.777 128.055 120.400 -0.204 0.000 2.450 32 K HA 0.682 5.003 4.320 0.000 0.000 0.257 32 K C -1.093 175.382 176.600 -0.208 0.000 0.953 32 K CA -0.470 55.725 56.287 -0.154 0.000 0.844 32 K CB 2.089 34.532 32.500 -0.095 0.000 1.103 32 K HN 0.476 nan 8.250 nan 0.000 0.429 33 I N 2.756 123.214 120.570 -0.188 0.000 2.499 33 I HA 0.456 4.626 4.170 0.000 0.000 0.288 33 I C -0.343 175.738 176.117 -0.061 0.000 1.048 33 I CA -0.745 60.449 61.300 -0.177 0.000 1.062 33 I CB 2.069 39.898 38.000 -0.287 0.000 1.238 33 I HN 0.531 nan 8.210 nan 0.000 0.426 37 G N 5.038 113.848 108.800 0.017 0.000 2.629 37 G HA2 -0.327 3.633 3.960 0.000 0.000 0.313 37 G HA3 -0.327 3.633 3.960 0.000 0.000 0.313 37 G C 0.646 175.559 174.900 0.022 0.000 1.217 37 G CA 1.084 46.194 45.100 0.017 0.000 0.994 37 G HN 0.769 nan 8.290 nan 0.000 0.549 38 K N 0.812 121.216 120.400 0.006 0.000 2.367 38 K HA 0.149 4.470 4.320 0.000 0.000 0.194 38 K C 0.550 177.140 176.600 -0.016 0.000 1.027 38 K CA -0.028 56.259 56.287 0.000 0.000 1.075 38 K CB 0.189 32.669 32.500 -0.033 0.000 0.845 38 K HN 0.153 nan 8.250 nan 0.000 0.529 39 K N 1.613 122.002 120.400 -0.019 0.000 2.368 39 K HA 0.170 4.490 4.320 0.000 0.000 0.282 39 K C -0.344 176.235 176.600 -0.033 0.000 1.035 39 K CA 0.055 56.323 56.287 -0.032 0.000 0.973 39 K CB 0.986 33.469 32.500 -0.029 0.000 0.957 39 K HN 0.130 nan 8.250 nan 0.000 0.474 40 I N 1.861 122.398 120.570 -0.055 0.000 2.533 40 I HA 0.232 4.402 4.170 0.000 0.000 0.290 40 I C -1.438 174.620 176.117 -0.099 0.000 1.056 40 I CA -0.716 60.541 61.300 -0.071 0.000 1.057 40 I CB 1.478 39.428 38.000 -0.083 0.000 1.240 40 I HN 0.643 nan 8.210 nan 0.000 0.423 41 C N 8.010 127.249 119.300 -0.102 0.000 2.364 41 C HA 0.801 5.261 4.460 0.000 0.000 0.324 41 C C -1.097 173.795 174.990 -0.162 0.000 1.234 41 C CA -0.188 58.757 59.018 -0.122 0.000 1.417 41 C CB 0.758 28.444 27.740 -0.090 0.000 2.101 41 C HN 0.590 nan 8.230 nan 0.000 0.466 42 V N 6.734 126.514 119.914 -0.224 0.000 2.525 42 V HA 0.552 4.672 4.120 0.000 0.000 0.299 42 V C -0.402 175.496 176.094 -0.327 0.000 1.034 42 V CA -0.442 61.671 62.300 -0.312 0.000 0.863 42 V CB 1.742 33.303 31.823 -0.438 0.000 0.999 42 V HN 0.889 nan 8.190 nan 0.000 0.423 43 K N 3.128 123.358 120.400 -0.284 0.000 2.385 43 K HA 0.615 4.935 4.320 0.000 0.000 0.248 43 K C -0.883 175.584 176.600 -0.221 0.000 0.955 43 K CA -0.896 55.253 56.287 -0.230 0.000 0.816 43 K CB 2.109 34.523 32.500 -0.143 0.000 1.250 43 K HN 0.557 nan 8.250 nan 0.000 0.434 44 N N 1.953 120.553 118.700 -0.167 0.000 2.504 44 N HA 0.084 4.824 4.740 0.000 0.000 0.280 44 N C -1.116 174.372 175.510 -0.037 0.000 1.052 44 N CA -0.148 52.857 53.050 -0.074 0.000 0.887 44 N CB 0.864 39.338 38.487 -0.023 0.000 1.323 44 N HN 0.632 nan 8.380 nan 0.000 0.509 45 Q N 2.344 122.132 119.800 -0.020 0.000 2.453 45 Q HA -0.241 4.099 4.340 0.000 0.000 0.294 45 Q C 0.710 176.697 176.000 -0.022 0.000 1.295 45 Q CA 1.143 56.940 55.803 -0.011 0.000 0.853 45 Q CB -1.623 27.117 28.738 0.004 0.000 1.193 45 Q HN 1.111 nan 8.270 nan 0.000 0.461 46 G N -0.748 108.031 108.800 -0.036 0.000 2.284 46 G HA2 -0.328 3.632 3.960 0.000 0.000 0.247 46 G HA3 -0.328 3.632 3.960 0.000 0.000 0.247 46 G C 0.005 174.877 174.900 -0.047 0.000 1.012 46 G CA 0.505 45.582 45.100 -0.038 0.000 0.618 46 G HN 0.368 nan 8.290 nan 0.000 0.521 47 E N 0.506 120.675 120.200 -0.051 0.000 2.316 47 E HA 0.576 4.926 4.350 0.000 0.000 0.275 47 E C 0.780 177.324 176.600 -0.092 0.000 1.029 47 E CA -0.383 55.983 56.400 -0.057 0.000 0.871 47 E CB 0.649 30.324 29.700 -0.042 0.000 1.022 47 E HN 0.395 nan 8.360 nan 0.000 0.418 48 I N 4.112 124.631 120.570 -0.085 0.000 2.533 48 I HA -0.062 4.108 4.170 0.000 0.000 0.284 48 I C 0.910 176.950 176.117 -0.129 0.000 1.109 48 I CA -0.045 61.188 61.300 -0.112 0.000 1.412 48 I CB 0.808 38.759 38.000 -0.081 0.000 1.396 48 I HN 0.464 nan 8.210 nan 0.000 0.543 49 V N 7.249 127.030 119.914 -0.222 0.000 2.492 49 V HA 0.149 4.269 4.120 0.000 0.000 0.241 49 V C 0.563 176.570 176.094 -0.146 0.000 1.041 49 V CA 0.930 63.086 62.300 -0.241 0.000 1.057 49 V CB 0.028 31.474 31.823 -0.628 0.000 0.711 49 V HN 0.511 nan 8.190 nan 0.000 0.468 50 I N 0.243 120.664 120.570 -0.249 0.000 2.656 50 I HA 0.482 4.652 4.170 0.000 0.000 0.292 50 I C -1.651 174.362 176.117 -0.173 0.000 1.144 50 I CA -0.375 60.785 61.300 -0.234 0.000 1.038 50 I CB 2.504 40.244 38.000 -0.432 0.000 1.244 50 I HN 0.021 nan 8.210 nan 0.000 0.420 51 D N 4.379 124.710 120.400 -0.115 0.000 2.328 51 D HA 0.650 5.290 4.640 0.000 0.000 0.243 51 D C -0.494 175.761 176.300 -0.075 0.000 1.324 51 D CA -0.012 53.933 54.000 -0.092 0.000 0.966 51 D CB 1.270 42.028 40.800 -0.070 0.000 1.324 51 D HN 0.781 nan 8.370 nan 0.000 0.549 52 G N 1.744 110.493 108.800 -0.085 0.000 2.578 52 G HA2 0.456 4.416 3.960 0.000 0.000 0.302 52 G HA3 0.456 4.416 3.960 0.000 0.000 0.302 52 G C -1.478 173.376 174.900 -0.076 0.000 1.243 52 G CA -0.662 44.393 45.100 -0.074 0.000 0.843 52 G HN 0.240 nan 8.290 nan 0.000 0.486 53 E N 0.019 120.171 120.200 -0.081 0.000 2.246 53 E HA 0.508 4.858 4.350 0.000 0.000 0.266 53 E C -0.408 176.129 176.600 -0.106 0.000 0.880 53 E CA -0.611 55.739 56.400 -0.083 0.000 0.762 53 E CB 1.626 31.277 29.700 -0.082 0.000 1.180 53 E HN 0.399 nan 8.360 nan 0.000 0.416 54 L N 4.419 125.592 121.223 -0.082 0.000 2.483 54 L HA -0.005 4.335 4.340 0.000 0.000 0.275 54 L C 1.538 178.233 176.870 -0.291 0.000 1.220 54 L CA -0.179 54.617 54.840 -0.072 0.000 0.833 54 L CB 0.299 42.426 42.059 0.113 0.000 1.102 54 L HN 0.747 nan 8.230 nan 0.000 0.490 55 L N 1.628 122.523 121.223 -0.546 0.000 2.046 55 L HA -0.062 4.278 4.340 0.000 0.000 0.208 55 L C 0.823 176.931 176.870 -1.270 0.000 1.077 55 L CA 1.807 56.092 54.840 -0.926 0.000 0.747 55 L CB -0.397 41.039 42.059 -1.038 0.000 0.896 55 L HN 0.523 nan 8.230 nan 0.000 0.432 56 H N -1.378 117.000 119.070 -1.153 0.000 2.908 56 H HA 0.390 4.946 4.556 0.000 0.000 0.350 56 H C -0.575 174.624 175.328 -0.214 0.000 1.217 56 H CA -1.013 54.632 56.048 -0.672 0.000 1.168 56 H CB 0.672 29.974 29.762 -0.766 0.000 1.891 56 H HN 0.038 nan 8.280 nan 0.000 0.566 57 E N 1.153 121.420 120.200 0.112 0.000 2.373 57 E HA 0.326 4.676 4.350 0.000 0.000 0.267 57 E C -0.160 176.593 176.600 0.255 0.000 1.032 57 E CA -0.360 56.126 56.400 0.143 0.000 0.889 57 E CB 1.250 31.000 29.700 0.084 0.000 0.984 57 E HN 0.306 nan 8.360 nan 0.000 0.425 58 V N -0.797 119.242 119.914 0.207 0.000 3.074 58 V HA 0.348 4.468 4.120 0.000 0.000 0.314 58 V C -0.390 175.773 176.094 0.115 0.000 1.117 58 V CA -1.187 61.225 62.300 0.187 0.000 1.014 58 V CB 1.985 33.922 31.823 0.190 0.000 1.057 58 V HN 0.509 nan 8.190 nan 0.000 0.438 59 D N 1.368 121.824 120.400 0.093 0.000 2.402 59 D HA 0.237 4.877 4.640 0.000 0.000 0.235 59 D C 0.978 177.324 176.300 0.075 0.000 1.226 59 D CA 0.135 54.178 54.000 0.071 0.000 0.918 59 D CB 1.008 41.842 40.800 0.056 0.000 1.043 59 D HN 0.388 nan 8.370 nan 0.000 0.506 60 V N 3.275 123.232 119.914 0.072 0.000 2.469 60 V HA -0.256 3.864 4.120 0.000 0.000 0.251 60 V C 2.468 178.612 176.094 0.083 0.000 1.064 60 V CA 2.112 64.458 62.300 0.076 0.000 1.066 60 V CB -0.661 31.199 31.823 0.063 0.000 0.667 60 V HN 0.703 nan 8.190 nan 0.000 0.461 61 S N 0.714 116.456 115.700 0.070 0.000 2.474 61 S HA -0.149 4.321 4.470 0.000 0.000 0.235 61 S C 1.934 176.584 174.600 0.083 0.000 0.997 61 S CA 1.369 59.611 58.200 0.070 0.000 0.949 61 S CB -0.479 62.750 63.200 0.048 0.000 0.766 61 S HN 0.746 nan 8.310 nan 0.000 0.517 62 S N 0.581 116.331 115.700 0.085 0.000 2.558 62 S HA 0.245 4.715 4.470 0.000 0.000 0.217 62 S C 0.490 175.183 174.600 0.154 0.000 0.975 62 S CA -0.516 57.738 58.200 0.089 0.000 0.912 62 S CB -0.744 62.495 63.200 0.066 0.000 0.776 62 S HN 0.453 nan 8.310 nan 0.000 0.526 63 L N 3.046 124.373 121.223 0.175 0.000 2.540 63 L HA 0.272 4.612 4.340 0.000 0.000 0.276 63 L C -0.344 176.750 176.870 0.374 0.000 1.212 63 L CA 0.485 55.464 54.840 0.231 0.000 0.893 63 L CB -0.154 42.021 42.059 0.193 0.000 1.138 63 L HN 0.593 nan 8.230 nan 0.000 0.491 64 W N 8.060 129.444 121.300 0.140 0.000 3.167 64 W HA 0.477 5.137 4.660 0.000 0.000 0.324 64 W C -2.022 174.640 176.519 0.239 0.000 1.230 64 W CA -1.012 56.402 57.345 0.116 0.000 1.184 64 W CB 1.710 31.188 29.460 0.031 0.000 1.414 64 W HN 0.730 nan 8.180 nan 0.000 0.551 65 W N 3.840 124.591 121.300 -0.915 0.000 3.118 65 W HA 0.631 5.291 4.660 0.000 0.000 0.328 65 W C -1.771 174.189 176.519 -0.931 0.000 1.239 65 W CA -1.048 55.892 57.345 -0.676 0.000 1.176 65 W CB 0.255 29.515 29.460 -0.333 0.000 1.433 65 W HN 0.493 nan 8.180 nan 0.000 0.562 66 V N -0.724 119.027 119.914 -0.271 0.000 3.206 66 V HA 0.673 4.793 4.120 0.000 0.000 0.305 66 V C -1.048 175.049 176.094 0.005 0.000 1.257 66 V CA -1.558 60.579 62.300 -0.271 0.000 1.057 66 V CB 2.200 33.926 31.823 -0.161 0.000 1.075 66 V HN 0.579 nan 8.190 nan 0.000 0.443 67 I N 1.938 122.503 120.570 -0.008 0.000 2.339 67 I HA 0.458 4.628 4.170 0.000 0.000 0.290 67 I C -0.532 175.577 176.117 -0.012 0.000 0.994 67 I CA -0.172 61.134 61.300 0.010 0.000 1.191 67 I CB 1.306 39.332 38.000 0.043 0.000 1.343 67 I HN 0.732 nan 8.210 nan 0.000 0.458 68 N N 5.172 123.860 118.700 -0.021 0.000 2.558 68 N HA 0.481 5.221 4.740 0.000 0.000 0.242 68 N C 0.668 176.169 175.510 -0.015 0.000 0.979 68 N CA 0.016 53.059 53.050 -0.011 0.000 0.931 68 N CB 1.693 40.177 38.487 -0.005 0.000 1.122 68 N HN 0.893 nan 8.380 nan 0.000 0.508 69 G N 2.676 111.471 108.800 -0.008 0.000 2.634 69 G HA2 -0.433 3.528 3.960 0.000 0.000 0.318 69 G HA3 -0.433 3.528 3.960 0.000 0.000 0.318 69 G C 0.544 175.437 174.900 -0.011 0.000 1.207 69 G CA 0.842 45.938 45.100 -0.006 0.000 0.987 69 G HN 0.609 nan 8.290 nan 0.000 0.547 70 D N -0.001 120.391 120.400 -0.014 0.000 2.340 70 D HA 0.396 5.037 4.640 0.000 0.000 0.217 70 D C 0.423 176.699 176.300 -0.041 0.000 1.081 70 D CA 0.400 54.391 54.000 -0.015 0.000 0.842 70 D CB 0.246 41.044 40.800 -0.003 0.000 0.934 70 D HN 0.387 nan 8.370 nan 0.000 0.511 71 V N 0.855 120.731 119.914 -0.063 0.000 2.540 71 V HA 0.358 4.478 4.120 0.000 0.000 0.302 71 V C -0.047 175.932 176.094 -0.192 0.000 1.035 71 V CA -1.046 61.182 62.300 -0.120 0.000 0.873 71 V CB 2.087 33.867 31.823 -0.071 0.000 0.992 71 V HN -0.213 nan 8.190 nan 0.000 0.428 72 V N 3.651 123.313 119.914 -0.421 0.000 2.465 72 V HA 0.380 4.500 4.120 0.000 0.000 0.279 72 V C -0.296 175.585 176.094 -0.355 0.000 1.045 72 V CA -0.397 61.608 62.300 -0.492 0.000 0.938 72 V CB 1.441 32.592 31.823 -1.121 0.000 0.986 72 V HN 0.821 nan 8.190 nan 0.000 0.467 73 D N 3.765 124.093 120.400 -0.121 0.000 2.344 73 D HA 0.466 5.106 4.640 0.000 0.000 0.239 73 D C -0.704 175.633 176.300 0.062 0.000 1.064 73 D CA -0.076 53.914 54.000 -0.017 0.000 0.829 73 D CB 2.358 43.171 40.800 0.022 0.000 1.129 73 D HN 0.254 nan 8.370 nan 0.000 0.506 74 V N 3.265 123.238 119.914 0.100 0.000 2.513 74 V HA 0.430 4.550 4.120 0.000 0.000 0.299 74 V C 0.275 176.461 176.094 0.154 0.000 1.035 74 V CA -0.860 61.534 62.300 0.156 0.000 0.889 74 V CB 2.100 34.012 31.823 0.148 0.000 0.988 74 V HN 0.489 nan 8.190 nan 0.000 0.440 75 N N 2.603 121.414 118.700 0.186 0.000 2.260 75 N HA 0.686 5.426 4.740 0.000 0.000 0.293 75 N C -2.146 173.460 175.510 0.160 0.000 1.058 75 N CA -0.227 52.922 53.050 0.164 0.000 0.824 75 N CB 2.831 41.435 38.487 0.194 0.000 1.551 75 N HN 0.526 nan 8.380 nan 0.000 0.475 76 V N 1.772 121.745 119.914 0.098 0.000 3.012 76 V HA 0.492 4.612 4.120 0.000 0.000 0.307 76 V C -0.663 175.455 176.094 0.041 0.000 1.166 76 V CA -0.319 62.033 62.300 0.087 0.000 0.974 76 V CB 2.234 34.108 31.823 0.084 0.000 1.040 76 V HN 0.770 nan 8.190 nan 0.000 0.428 77 T N 5.685 120.269 114.554 0.050 0.000 2.856 77 T HA 0.390 4.740 4.350 0.000 0.000 0.292 77 T C -0.223 174.503 174.700 0.043 0.000 0.980 77 T CA -0.323 61.794 62.100 0.028 0.000 1.091 77 T CB 0.696 69.582 68.868 0.031 0.000 0.936 77 T HN 0.669 nan 8.240 nan 0.000 0.503 78 K N 2.199 122.616 120.400 0.028 0.000 2.237 78 K HA 0.197 4.518 4.320 0.000 0.000 0.270 78 K C 1.284 177.950 176.600 0.110 0.000 1.015 78 K CA -0.488 55.870 56.287 0.118 0.000 0.949 78 K CB 0.866 33.437 32.500 0.117 0.000 0.976 78 K HN 0.487 nan 8.250 nan 0.000 0.472 79 K N 1.715 122.203 120.400 0.147 0.000 2.057 79 K HA -0.099 4.222 4.320 0.000 0.000 0.206 79 K C 0.303 176.937 176.600 0.057 0.000 1.050 79 K CA 1.300 57.639 56.287 0.088 0.000 0.935 79 K CB 0.121 32.672 32.500 0.086 0.000 0.715 79 K HN 0.362 nan 8.250 nan 0.000 0.439 80 R N 1.237 121.782 120.500 0.074 0.000 2.494 80 R HA 0.196 4.537 4.340 0.000 0.000 0.305 80 R C -0.908 175.400 176.300 0.014 0.000 0.959 80 R CA -0.643 55.469 56.100 0.020 0.000 0.864 80 R CB 1.210 31.499 30.300 -0.018 0.000 1.159 80 R HN -0.027 nan 8.270 nan 0.000 0.446 81 N N 4.081 122.751 118.700 -0.049 0.000 2.466 81 N HA 0.025 4.766 4.740 0.000 0.000 0.263 81 N C -0.831 174.567 175.510 -0.187 0.000 1.178 81 N CA 0.147 53.122 53.050 -0.125 0.000 0.983 81 N CB 0.359 38.759 38.487 -0.144 0.000 1.331 81 N HN 0.610 nan 8.380 nan 0.000 0.500 82 E N 0.262 120.362 120.200 -0.166 0.000 2.392 82 E HA 0.251 4.602 4.350 0.000 0.000 0.279 82 E C -1.225 175.364 176.600 -0.018 0.000 0.964 82 E CA -0.963 55.337 56.400 -0.167 0.000 0.777 82 E CB 0.778 30.451 29.700 -0.045 0.000 1.249 82 E HN 0.162 nan 8.360 nan 0.000 0.449 83 W N 1.106 122.545 121.300 0.233 0.000 2.190 83 W HA 0.256 4.917 4.660 0.000 0.000 0.330 83 W C -0.362 176.472 176.519 0.526 0.000 1.299 83 W CA -0.499 57.027 57.345 0.300 0.000 1.215 83 W CB 0.481 30.059 29.460 0.196 0.000 1.147 83 W HN 0.377 nan 8.180 nan 0.000 0.563 84 W N 2.852 124.451 121.300 0.498 0.000 2.433 84 W HA 0.192 4.852 4.660 0.000 0.000 0.315 84 W C 0.843 177.616 176.519 0.422 0.000 1.087 84 W CA -1.231 56.368 57.345 0.424 0.000 1.205 84 W CB 0.528 30.202 29.460 0.357 0.000 1.288 84 W HN 0.359 nan 8.180 nan 0.000 0.504 85 D N 0.953 121.648 120.400 0.491 0.000 2.178 85 D HA -0.089 4.551 4.640 0.000 0.000 0.202 85 D C 0.747 177.299 176.300 0.420 0.000 0.974 85 D CA 1.425 55.643 54.000 0.362 0.000 0.841 85 D CB 0.321 41.252 40.800 0.218 0.000 0.953 85 D HN 0.222 nan 8.370 nan 0.000 0.478 86 S N -1.450 114.474 115.700 0.373 0.000 2.638 86 S HA 0.345 4.815 4.470 0.000 0.000 0.274 86 S C 0.348 174.891 174.600 -0.094 0.000 1.157 86 S CA -0.877 57.491 58.200 0.280 0.000 0.826 86 S CB 1.642 64.921 63.200 0.132 0.000 1.139 86 S HN -0.048 nan 8.310 nan 0.000 0.474 87 L N 0.669 121.516 121.223 -0.626 0.000 2.095 87 L HA 0.475 4.815 4.340 0.000 0.000 0.204 87 L C 0.086 176.802 176.870 -0.257 0.000 1.080 87 L CA 1.490 55.811 54.840 -0.865 0.000 0.759 87 L CB -0.536 40.718 42.059 -1.342 0.000 0.914 87 L HN 0.717 nan 8.230 nan 0.000 0.439 88 L N -1.144 119.953 121.223 -0.210 0.000 2.313 88 L HA 0.428 4.768 4.340 0.000 0.000 0.268 88 L C 0.198 176.976 176.870 -0.153 0.000 1.010 88 L CA -1.310 53.439 54.840 -0.152 0.000 0.814 88 L CB 1.527 43.528 42.059 -0.096 0.000 1.304 88 L HN -0.110 nan 8.230 nan 0.000 0.441 89 V N 0.000 119.820 119.914 -0.157 0.000 2.409 89 V HA 0.000 4.120 4.120 0.000 0.000 0.244 89 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 89 V CB 0.000 31.742 31.823 -0.135 0.000 1.184 89 V HN 0.000 nan 8.190 nan 0.000 0.556