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 1i8f_1_C DATA FIRST_RESID 14 DATA SEQUENCE ATLQDSIGKQ VLVKLRDSHE IRGILRSFDQ HVNLLLEDAE EIIDGNVYKR DATA SEQUENCE GTMVVRGENV LFISPVPG 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.563 177.584 -0.035 0.000 1.274 14 A CA 0.000 52.040 52.037 0.005 0.000 0.836 14 A CB 0.000 19.003 19.000 0.005 0.000 0.831 15 T N 0.115 114.620 114.554 -0.081 0.000 2.857 15 T HA 0.047 4.397 4.350 0.000 0.000 0.266 15 T C 1.852 176.452 174.700 -0.166 0.000 1.048 15 T CA 1.674 63.717 62.100 -0.095 0.000 1.139 15 T CB -0.471 68.347 68.868 -0.084 0.000 0.874 15 T HN 0.315 nan 8.240 nan 0.000 0.455 16 L N 0.725 121.736 121.223 -0.354 0.000 2.056 16 L HA -0.050 4.290 4.340 0.000 0.000 0.207 16 L C 2.937 179.621 176.870 -0.310 0.000 1.078 16 L CA 1.501 55.968 54.840 -0.620 0.000 0.749 16 L CB -0.698 40.417 42.059 -1.573 0.000 0.901 16 L HN 0.314 nan 8.230 nan 0.000 0.433 17 Q N 0.462 120.220 119.800 -0.070 0.000 2.181 17 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 17 Q C 1.602 177.673 176.000 0.118 0.000 0.980 17 Q CA 1.762 57.720 55.803 0.259 0.000 0.862 17 Q CB -0.163 28.728 28.738 0.255 0.000 0.905 17 Q HN 0.399 nan 8.270 nan 0.000 0.429 18 D N -1.273 119.148 120.400 0.036 0.000 2.277 18 D HA 0.008 4.648 4.640 0.000 0.000 0.208 18 D C 0.964 177.276 176.300 0.021 0.000 0.962 18 D CA 0.723 54.738 54.000 0.025 0.000 0.865 18 D CB 0.130 40.932 40.800 0.004 0.000 0.939 18 D HN 0.135 nan 8.370 nan 0.000 0.510 19 S N 0.101 115.805 115.700 0.007 0.000 2.556 19 S HA 0.103 4.573 4.470 0.000 0.000 0.216 19 S C 0.836 175.463 174.600 0.044 0.000 0.970 19 S CA -0.406 57.798 58.200 0.008 0.000 0.912 19 S CB 0.687 63.869 63.200 -0.030 0.000 0.790 19 S HN 0.122 nan 8.310 nan 0.000 0.504 20 I N 2.272 122.894 120.570 0.087 0.000 2.741 20 I HA 0.066 4.236 4.170 0.000 0.000 0.288 20 I C 1.637 177.792 176.117 0.065 0.000 1.192 20 I CA 1.110 62.475 61.300 0.108 0.000 1.426 20 I CB -0.769 37.309 38.000 0.130 0.000 1.367 20 I HN 0.449 nan 8.210 nan 0.000 0.563 21 G N 4.821 113.654 108.800 0.056 0.000 2.199 21 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 21 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 21 G C 0.341 175.260 174.900 0.031 0.000 0.982 21 G CA 0.178 45.302 45.100 0.039 0.000 0.632 21 G HN 0.528 nan 8.290 nan 0.000 0.529 22 K N -0.342 120.076 120.400 0.031 0.000 2.238 22 K HA 0.721 5.041 4.320 0.000 0.000 0.239 22 K C 0.163 176.778 176.600 0.025 0.000 0.987 22 K CA -0.571 55.730 56.287 0.024 0.000 0.857 22 K CB 1.796 34.308 32.500 0.020 0.000 1.154 22 K HN 0.503 nan 8.250 nan 0.000 0.439 23 Q N 1.009 120.823 119.800 0.022 0.000 2.304 23 Q HA 0.404 4.744 4.340 0.000 0.000 0.260 23 Q C -0.473 175.542 176.000 0.026 0.000 0.965 23 Q CA -0.442 55.375 55.803 0.024 0.000 0.898 23 Q CB 0.820 29.572 28.738 0.024 0.000 1.196 23 Q HN 0.581 nan 8.270 nan 0.000 0.402 24 V N 1.853 121.784 119.914 0.028 0.000 2.914 24 V HA 0.640 4.760 4.120 0.000 0.000 0.314 24 V C -1.101 175.018 176.094 0.042 0.000 1.084 24 V CA -1.257 61.063 62.300 0.034 0.000 0.963 24 V CB 1.645 33.482 31.823 0.024 0.000 1.025 24 V HN 0.720 nan 8.190 nan 0.000 0.432 25 L N 3.850 125.115 121.223 0.070 0.000 2.295 25 L HA 0.839 5.179 4.340 0.000 0.000 0.285 25 L C -0.569 176.329 176.870 0.047 0.000 1.035 25 L CA -0.010 54.876 54.840 0.077 0.000 0.806 25 L CB 1.541 43.687 42.059 0.146 0.000 1.214 25 L HN 0.665 nan 8.230 nan 0.000 0.426 26 V N 5.048 124.930 119.914 -0.053 0.000 2.531 26 V HA 0.543 4.663 4.120 0.000 0.000 0.301 26 V C -0.362 175.550 176.094 -0.304 0.000 1.034 26 V CA -0.859 61.340 62.300 -0.168 0.000 0.865 26 V CB 1.743 33.513 31.823 -0.089 0.000 0.995 26 V HN 0.689 nan 8.190 nan 0.000 0.424 27 K N 4.883 124.917 120.400 -0.609 0.000 2.270 27 K HA 0.783 5.103 4.320 0.000 0.000 0.255 27 K C -1.335 175.076 176.600 -0.315 0.000 0.936 27 K CA -0.655 55.335 56.287 -0.494 0.000 0.809 27 K CB 2.538 34.586 32.500 -0.753 0.000 1.131 27 K HN 0.469 nan 8.250 nan 0.000 0.427 28 L N 1.788 122.933 121.223 -0.130 0.000 2.301 28 L HA 0.540 4.880 4.340 0.000 0.000 0.264 28 L C 0.426 177.300 176.870 0.007 0.000 1.016 28 L CA -1.468 53.342 54.840 -0.051 0.000 0.821 28 L CB 1.172 43.228 42.059 -0.005 0.000 1.346 28 L HN 0.389 nan 8.230 nan 0.000 0.429 29 R N 0.780 121.290 120.500 0.018 0.000 2.817 29 R HA -0.024 4.316 4.340 0.000 0.000 0.264 29 R C -0.350 176.012 176.300 0.103 0.000 1.009 29 R CA 0.343 56.466 56.100 0.038 0.000 1.133 29 R CB -0.260 30.057 30.300 0.029 0.000 1.013 29 R HN 0.705 nan 8.270 nan 0.000 0.453 30 D N -0.279 120.156 120.400 0.059 0.000 2.981 30 D HA -0.154 4.486 4.640 0.000 0.000 0.223 30 D C -0.642 175.596 176.300 -0.103 0.000 1.151 30 D CA 1.256 55.281 54.000 0.041 0.000 0.827 30 D CB -1.365 39.523 40.800 0.146 0.000 1.101 30 D HN 0.587 nan 8.370 nan 0.000 0.426 31 S N -1.169 114.476 115.700 -0.091 0.000 3.698 31 S HA -0.254 4.216 4.470 0.000 0.000 0.338 31 S C 0.198 174.629 174.600 -0.281 0.000 1.089 31 S CA 0.699 58.804 58.200 -0.158 0.000 0.991 31 S CB -1.135 61.971 63.200 -0.155 0.000 0.909 31 S HN 0.547 nan 8.310 nan 0.000 0.485 32 H N 1.215 120.252 119.070 -0.055 0.000 2.487 32 H HA 0.543 5.099 4.556 -0.000 0.000 0.333 32 H C 0.406 175.688 175.328 -0.076 0.000 1.114 32 H CA -0.106 55.907 56.048 -0.058 0.000 1.310 32 H CB 1.087 30.811 29.762 -0.062 0.000 1.462 32 H HN 0.509 nan 8.280 nan 0.000 0.516 33 E N 3.390 123.609 120.200 0.031 0.000 2.241 33 E HA 0.438 4.788 4.350 0.000 0.000 0.263 33 E C -1.297 175.316 176.600 0.023 0.000 0.882 33 E CA -0.471 55.926 56.400 -0.006 0.000 0.769 33 E CB 1.217 30.916 29.700 -0.001 0.000 1.185 33 E HN 0.482 nan 8.360 nan 0.000 0.415 34 I N 3.257 123.826 120.570 -0.001 0.000 2.730 34 I HA 0.524 4.694 4.170 0.000 0.000 0.298 34 I C -0.383 175.740 176.117 0.011 0.000 1.089 34 I CA -0.858 60.450 61.300 0.014 0.000 1.041 34 I CB 2.260 40.260 38.000 0.000 0.000 1.235 34 I HN 0.394 nan 8.210 nan 0.000 0.423 35 R N 2.543 123.057 120.500 0.025 0.000 2.750 35 R HA 0.871 5.212 4.340 0.000 0.000 0.281 35 R C -0.680 175.635 176.300 0.026 0.000 0.972 35 R CA -0.959 55.158 56.100 0.027 0.000 0.912 35 R CB 2.519 32.839 30.300 0.033 0.000 1.187 35 R HN 0.883 nan 8.270 nan 0.000 0.464 36 G N 1.570 110.385 108.800 0.025 0.000 2.466 36 G HA2 0.284 4.244 3.960 0.000 0.000 0.291 36 G HA3 0.284 4.244 3.960 0.000 0.000 0.291 36 G C -1.481 173.434 174.900 0.026 0.000 1.460 36 G CA -0.762 44.353 45.100 0.025 0.000 0.791 36 G HN 0.263 nan 8.290 nan 0.000 0.505 37 I N 1.059 121.645 120.570 0.027 0.000 2.371 37 I HA 0.262 4.432 4.170 0.000 0.000 0.290 37 I C 0.112 176.251 176.117 0.038 0.000 1.028 37 I CA -0.552 60.766 61.300 0.030 0.000 1.345 37 I CB 1.162 39.179 38.000 0.027 0.000 1.407 37 I HN 0.392 nan 8.210 nan 0.000 0.501 38 L N 8.707 129.957 121.223 0.045 0.000 2.369 38 L HA 0.208 4.548 4.340 0.000 0.000 0.279 38 L C 1.244 178.163 176.870 0.081 0.000 1.108 38 L CA 0.542 55.422 54.840 0.066 0.000 0.852 38 L CB 0.107 42.208 42.059 0.069 0.000 1.169 38 L HN 0.443 nan 8.230 nan 0.000 0.452 39 R N 2.177 122.724 120.500 0.079 0.000 2.146 39 R HA 0.298 4.638 4.340 0.000 0.000 0.206 39 R C 0.196 176.542 176.300 0.077 0.000 1.049 39 R CA 0.843 56.982 56.100 0.065 0.000 1.029 39 R CB -0.069 30.254 30.300 0.039 0.000 0.949 39 R HN 0.785 nan 8.270 nan 0.000 0.471 40 S N -0.658 115.103 115.700 0.102 0.000 2.615 40 S HA 0.671 5.141 4.470 0.000 0.000 0.269 40 S C -0.976 173.731 174.600 0.179 0.000 1.161 40 S CA -0.991 57.250 58.200 0.069 0.000 0.817 40 S CB 1.644 64.824 63.200 -0.033 0.000 1.131 40 S HN 0.148 nan 8.310 nan 0.000 0.467 41 F N -0.560 119.392 119.950 0.003 0.000 2.713 41 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 41 F C -1.434 174.367 175.800 0.003 0.000 1.141 41 F CA -0.770 57.232 58.000 0.003 0.000 0.939 41 F CB 0.502 39.506 39.000 0.006 0.000 1.325 41 F HN 0.804 nan 8.300 nan 0.000 0.453 42 D N -0.599 119.880 120.400 0.133 0.000 2.758 42 D HA 0.219 4.859 4.640 0.000 0.000 0.279 42 D C 0.273 176.674 176.300 0.167 0.000 1.111 42 D CA -0.289 53.731 54.000 0.034 0.000 1.109 42 D CB 0.619 41.417 40.800 -0.004 0.000 1.428 42 D HN 0.750 nan 8.370 nan 0.000 0.586 43 Q N -2.303 117.549 119.800 0.087 0.000 2.488 43 Q HA -0.066 4.274 4.340 0.000 0.000 0.211 43 Q C 1.118 177.163 176.000 0.076 0.000 0.967 43 Q CA 1.678 57.537 55.803 0.092 0.000 0.926 43 Q CB -0.796 27.973 28.738 0.052 0.000 0.992 43 Q HN 0.731 nan 8.270 nan 0.000 0.506 44 H N -0.067 119.044 119.070 0.068 0.000 2.586 44 H HA 0.472 5.028 4.556 0.000 0.000 0.273 44 H C 1.257 176.619 175.328 0.057 0.000 0.997 44 H CA 0.445 56.523 56.048 0.049 0.000 1.177 44 H CB 0.490 30.272 29.762 0.032 0.000 1.471 44 H HN 0.246 nan 8.280 nan 0.000 0.538 45 V N 0.126 120.095 119.914 0.092 0.000 3.710 45 V HA -0.269 3.851 4.120 0.000 0.000 0.214 45 V C -0.090 176.051 176.094 0.078 0.000 0.429 45 V CA 0.482 62.836 62.300 0.090 0.000 1.007 45 V CB -2.896 28.954 31.823 0.046 0.000 1.117 45 V HN 0.896 nan 8.190 nan 0.000 1.243 46 N N 1.135 119.882 118.700 0.079 0.000 2.479 46 N HA 0.588 5.328 4.740 0.000 0.000 0.257 46 N C -0.222 175.344 175.510 0.094 0.000 1.232 46 N CA 0.256 53.341 53.050 0.058 0.000 0.920 46 N CB 1.206 39.717 38.487 0.040 0.000 1.105 46 N HN 0.553 nan 8.380 nan 0.000 0.444 47 L N 1.229 122.492 121.223 0.068 0.000 2.370 47 L HA 0.502 4.842 4.340 0.000 0.000 0.266 47 L C -0.723 176.181 176.870 0.056 0.000 1.002 47 L CA -1.095 53.797 54.840 0.086 0.000 0.818 47 L CB 1.935 44.029 42.059 0.059 0.000 1.325 47 L HN 0.229 nan 8.230 nan 0.000 0.418 48 L N 3.540 124.803 121.223 0.067 0.000 2.319 48 L HA 0.613 4.953 4.340 0.000 0.000 0.281 48 L C -1.187 175.710 176.870 0.045 0.000 1.005 48 L CA -0.025 54.839 54.840 0.041 0.000 0.828 48 L CB 1.209 43.287 42.059 0.032 0.000 1.227 48 L HN 0.419 nan 8.230 nan 0.000 0.415 49 L N 4.321 125.563 121.223 0.031 0.000 2.334 49 L HA 0.624 4.964 4.340 0.000 0.000 0.276 49 L C -0.164 176.720 176.870 0.023 0.000 1.014 49 L CA -0.657 54.200 54.840 0.029 0.000 0.815 49 L CB 2.067 44.139 42.059 0.023 0.000 1.268 49 L HN 0.593 nan 8.230 nan 0.000 0.428 50 E N 0.863 121.078 120.200 0.024 0.000 2.263 50 E HA 0.210 4.560 4.350 0.000 0.000 0.264 50 E C -0.979 175.633 176.600 0.021 0.000 0.923 50 E CA -0.743 55.670 56.400 0.020 0.000 0.802 50 E CB 1.448 31.160 29.700 0.019 0.000 1.228 50 E HN 0.530 nan 8.360 nan 0.000 0.417 51 D N 0.133 120.544 120.400 0.019 0.000 2.751 51 D HA -0.201 4.439 4.640 0.000 0.000 0.233 51 D C -0.510 175.804 176.300 0.023 0.000 1.149 51 D CA 1.014 55.026 54.000 0.020 0.000 0.682 51 D CB -1.178 39.633 40.800 0.018 0.000 1.068 51 D HN 0.474 nan 8.370 nan 0.000 0.429 52 A N 0.784 123.619 122.820 0.024 0.000 2.366 52 A HA 0.484 4.804 4.320 0.000 0.000 0.249 52 A C 0.752 178.358 177.584 0.036 0.000 1.084 52 A CA 0.086 52.139 52.037 0.027 0.000 0.794 52 A CB 0.756 19.769 19.000 0.021 0.000 1.034 52 A HN 0.301 nan 8.150 nan 0.000 0.491 53 E N 0.682 120.908 120.200 0.043 0.000 2.372 53 E HA 0.495 4.845 4.350 0.000 0.000 0.279 53 E C -1.505 175.140 176.600 0.076 0.000 0.946 53 E CA -0.789 55.650 56.400 0.065 0.000 0.769 53 E CB 1.256 30.991 29.700 0.058 0.000 1.230 53 E HN 0.618 nan 8.360 nan 0.000 0.442 54 E N 1.399 121.670 120.200 0.118 0.000 2.242 54 E HA 0.405 4.755 4.350 0.000 0.000 0.275 54 E C -0.767 175.935 176.600 0.171 0.000 1.002 54 E CA -0.950 55.523 56.400 0.122 0.000 0.841 54 E CB 1.548 31.307 29.700 0.099 0.000 1.109 54 E HN 0.316 nan 8.360 nan 0.000 0.394 55 I N 3.284 123.928 120.570 0.123 0.000 2.355 55 I HA 0.304 4.474 4.170 0.000 0.000 0.288 55 I C -0.516 175.671 176.117 0.117 0.000 0.999 55 I CA 0.005 61.377 61.300 0.120 0.000 1.163 55 I CB 0.745 38.786 38.000 0.067 0.000 1.316 55 I HN 0.350 nan 8.210 nan 0.000 0.454 56 I N 5.440 126.121 120.570 0.185 0.000 2.468 56 I HA 0.302 4.472 4.170 0.000 0.000 0.285 56 I C -0.561 175.637 176.117 0.135 0.000 1.039 56 I CA -0.551 60.827 61.300 0.130 0.000 1.074 56 I CB 1.594 39.654 38.000 0.100 0.000 1.228 56 I HN 0.517 nan 8.210 nan 0.000 0.436 57 D N 5.168 125.605 120.400 0.062 0.000 2.772 57 D HA -0.195 4.445 4.640 0.000 0.000 0.233 57 D C 1.185 177.516 176.300 0.052 0.000 1.143 57 D CA 1.589 55.619 54.000 0.049 0.000 0.700 57 D CB -0.838 39.996 40.800 0.057 0.000 1.076 57 D HN 1.173 nan 8.370 nan 0.000 0.430 58 G N -0.387 108.442 108.800 0.049 0.000 2.189 58 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 58 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 58 G C 0.175 175.091 174.900 0.026 0.000 0.975 58 G CA 0.624 45.744 45.100 0.034 0.000 0.644 58 G HN 0.565 nan 8.290 nan 0.000 0.537 59 N N -0.481 118.246 118.700 0.045 0.000 2.456 59 N HA 0.572 5.312 4.740 0.000 0.000 0.296 59 N C -0.051 175.444 175.510 -0.024 0.000 1.102 59 N CA -0.212 52.818 53.050 -0.034 0.000 0.924 59 N CB 2.354 40.795 38.487 -0.076 0.000 1.186 59 N HN 0.534 nan 8.380 nan 0.000 0.492 60 V N -0.210 119.620 119.914 -0.141 0.000 2.435 60 V HA 0.507 4.627 4.120 0.000 0.000 0.290 60 V C -1.297 174.671 176.094 -0.210 0.000 1.030 60 V CA -0.600 61.663 62.300 -0.061 0.000 0.881 60 V CB 0.351 32.153 31.823 -0.034 0.000 0.983 60 V HN 0.570 nan 8.190 nan 0.000 0.445 61 Y N 2.828 123.134 120.300 0.010 0.000 2.338 61 Y HA 0.675 5.225 4.550 0.000 0.000 0.328 61 Y C 0.823 176.729 175.900 0.009 0.000 0.965 61 Y CA -0.503 57.603 58.100 0.010 0.000 1.208 61 Y CB 1.561 40.029 38.460 0.013 0.000 1.132 61 Y HN 0.904 nan 8.280 nan 0.000 0.469 62 K N 3.035 123.498 120.400 0.105 0.000 2.368 62 K HA 0.369 4.689 4.320 0.000 0.000 0.282 62 K C 0.409 177.056 176.600 0.078 0.000 1.035 62 K CA -0.384 55.946 56.287 0.071 0.000 0.973 62 K CB 0.389 32.911 32.500 0.036 0.000 0.957 62 K HN 0.724 nan 8.250 nan 0.000 0.474 63 R N 0.881 121.417 120.500 0.060 0.000 2.342 63 R HA 0.288 4.628 4.340 0.000 0.000 0.204 63 R C 1.436 177.754 176.300 0.029 0.000 0.882 63 R CA 0.844 56.971 56.100 0.046 0.000 1.041 63 R CB 0.372 30.695 30.300 0.038 0.000 1.188 63 R HN 1.203 nan 8.270 nan 0.000 0.598 64 G N 0.628 109.444 108.800 0.027 0.000 2.754 64 G HA2 -0.273 3.687 3.960 0.000 0.000 0.241 64 G HA3 -0.273 3.687 3.960 0.000 0.000 0.241 64 G C -0.407 174.503 174.900 0.017 0.000 1.281 64 G CA -0.013 45.099 45.100 0.020 0.000 0.971 64 G HN 0.182 nan 8.290 nan 0.000 0.569 65 T N 1.901 116.462 114.554 0.013 0.000 2.869 65 T HA 0.583 4.933 4.350 0.000 0.000 0.295 65 T C 0.223 174.927 174.700 0.007 0.000 0.987 65 T CA 0.992 63.099 62.100 0.011 0.000 1.109 65 T CB 1.024 69.897 68.868 0.008 0.000 0.932 65 T HN 0.759 nan 8.240 nan 0.000 0.518 66 M N 3.893 123.497 119.600 0.007 0.000 2.322 66 M HA 0.542 5.022 4.480 0.000 0.000 0.286 66 M C -1.504 174.796 176.300 0.001 0.000 1.111 66 M CA -0.939 54.361 55.300 0.000 0.000 0.941 66 M CB 1.596 34.195 32.600 -0.001 0.000 1.671 66 M HN 0.453 nan 8.290 nan 0.000 0.470 67 V N 2.633 122.544 119.914 -0.005 0.000 2.483 67 V HA 0.855 4.975 4.120 0.000 0.000 0.295 67 V C -0.923 175.164 176.094 -0.012 0.000 1.035 67 V CA -0.591 61.708 62.300 -0.002 0.000 0.896 67 V CB 1.375 33.196 31.823 -0.003 0.000 0.986 67 V HN 0.643 nan 8.190 nan 0.000 0.447 68 V N 4.894 124.804 119.914 -0.008 0.000 2.495 68 V HA 0.535 4.655 4.120 0.000 0.000 0.298 68 V C 0.330 176.417 176.094 -0.012 0.000 1.031 68 V CA -0.750 61.538 62.300 -0.020 0.000 0.871 68 V CB 1.668 33.480 31.823 -0.019 0.000 0.988 68 V HN 0.946 nan 8.190 nan 0.000 0.432 69 R N 2.518 123.004 120.500 -0.023 0.000 2.389 69 R HA 0.292 4.632 4.340 0.000 0.000 0.295 69 R C 1.457 177.751 176.300 -0.009 0.000 1.075 69 R CA 0.337 56.428 56.100 -0.014 0.000 1.005 69 R CB 1.022 31.310 30.300 -0.021 0.000 0.987 69 R HN 0.974 nan 8.270 nan 0.000 0.452 70 G N 2.254 111.057 108.800 0.005 0.000 2.422 70 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 70 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 70 G C 0.877 175.779 174.900 0.003 0.000 1.140 70 G CA 0.324 45.430 45.100 0.010 0.000 0.775 70 G HN 0.558 nan 8.290 nan 0.000 0.545 71 E N 0.919 121.119 120.200 0.000 0.000 2.273 71 E HA -0.081 4.269 4.350 0.000 0.000 0.198 71 E C 1.708 178.305 176.600 -0.005 0.000 1.002 71 E CA 0.899 57.298 56.400 -0.001 0.000 0.828 71 E CB 0.008 29.706 29.700 -0.003 0.000 0.747 71 E HN 0.406 nan 8.360 nan 0.000 0.491 72 N N -0.373 118.319 118.700 -0.013 0.000 2.187 72 N HA 0.055 4.795 4.740 0.000 0.000 0.212 72 N C -0.648 174.847 175.510 -0.024 0.000 1.152 72 N CA 0.012 53.052 53.050 -0.017 0.000 0.872 72 N CB 1.133 39.604 38.487 -0.027 0.000 1.025 72 N HN -0.040 nan 8.380 nan 0.000 0.514 73 V N 2.167 122.066 119.914 -0.025 0.000 2.508 73 V HA 0.102 4.222 4.120 0.000 0.000 0.281 73 V C 1.698 177.775 176.094 -0.029 0.000 1.041 73 V CA 0.071 62.346 62.300 -0.042 0.000 1.016 73 V CB 1.262 33.069 31.823 -0.028 0.000 0.984 73 V HN 0.108 nan 8.190 nan 0.000 0.478 74 L N 4.972 126.153 121.223 -0.071 0.000 2.121 74 L HA 0.279 4.619 4.340 0.000 0.000 0.200 74 L C 0.428 177.352 176.870 0.090 0.000 1.077 74 L CA 1.093 55.925 54.840 -0.013 0.000 0.766 74 L CB 0.015 42.033 42.059 -0.068 0.000 0.931 74 L HN 0.732 nan 8.230 nan 0.000 0.452 75 F N -1.818 118.132 119.950 0.000 0.000 2.686 75 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 75 F C -1.222 174.570 175.800 -0.013 0.000 1.128 75 F CA -1.666 56.329 58.000 -0.009 0.000 0.946 75 F CB 1.022 40.017 39.000 -0.009 0.000 1.336 75 F HN -0.280 nan 8.300 nan 0.000 0.457 76 I N 1.794 122.556 120.570 0.320 0.000 2.533 76 I HA 0.546 4.716 4.170 0.000 0.000 0.290 76 I C -0.933 175.328 176.117 0.241 0.000 1.056 76 I CA -0.758 60.656 61.300 0.190 0.000 1.057 76 I CB 2.195 40.220 38.000 0.043 0.000 1.240 76 I HN 0.738 nan 8.210 nan 0.000 0.423 77 S N 6.971 122.812 115.700 0.235 0.000 2.733 77 S HA 0.552 5.022 4.470 0.000 0.000 0.294 77 S C -2.731 171.916 174.600 0.078 0.000 1.149 77 S CA -1.403 56.880 58.200 0.138 0.000 1.034 77 S CB 1.417 64.711 63.200 0.157 0.000 1.015 77 S HN 0.178 nan 8.310 nan 0.000 0.486 78 P HA 0.078 nan 4.420 nan 0.000 0.268 78 P C -0.815 176.501 177.300 0.026 0.000 1.204 78 P CA -0.258 62.855 63.100 0.021 0.000 0.768 78 P CB 0.487 32.189 31.700 0.004 0.000 0.842 79 V N 6.982 126.914 119.914 0.029 0.000 2.470 79 V HA 0.092 4.212 4.120 0.000 0.000 0.276 79 V C -1.757 174.347 176.094 0.017 0.000 1.040 79 V CA -1.249 61.068 62.300 0.028 0.000 1.008 79 V CB -0.062 31.779 31.823 0.030 0.000 0.990 79 V HN 0.575 nan 8.190 nan 0.000 0.477 80 P HA 0.324 nan 4.420 nan 0.000 0.260 80 P C 0.488 177.792 177.300 0.007 0.000 1.185 80 P CA 1.484 64.587 63.100 0.005 0.000 0.763 80 P CB 0.067 31.768 31.700 0.001 0.000 0.776 81 G N 0.000 108.804 108.800 0.006 0.000 0.000 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 81 G CA 0.000 45.104 45.100 0.006 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000