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 2cz8_1_F DATA FIRST_RESID 3 DATA SEQUENCE KVYKKVELVG TSEEGLEAAI QAALARARKT LRHLDWFEVK EIRGTIGEAG DATA SEQUENCE VKEYQVVLEV GFRLEE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.499 176.600 -0.168 0.000 0.988 3 K CA 0.000 56.191 56.287 -0.161 0.000 0.838 3 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 4 V N 2.401 122.136 119.914 -0.299 0.000 2.638 4 V HA 0.509 4.628 4.120 -0.001 0.000 0.306 4 V C -1.421 174.475 176.094 -0.331 0.000 1.052 4 V CA -0.818 61.380 62.300 -0.169 0.000 0.885 4 V CB 1.251 33.028 31.823 -0.077 0.000 0.999 4 V HN 0.605 nan 8.190 nan 0.000 0.424 5 Y N 2.309 122.612 120.300 0.006 0.000 2.567 5 Y HA 0.719 5.269 4.550 -0.001 0.000 0.333 5 Y C 0.150 175.943 175.900 -0.179 0.000 1.106 5 Y CA -0.965 57.114 58.100 -0.035 0.000 1.157 5 Y CB 1.703 40.269 38.460 0.176 0.000 1.277 5 Y HN 0.508 nan 8.280 nan 0.000 0.490 6 K N 1.229 121.411 120.400 -0.363 0.000 2.375 6 K HA 0.570 4.889 4.320 -0.001 0.000 0.249 6 K C -1.704 174.495 176.600 -0.669 0.000 0.942 6 K CA -0.885 55.089 56.287 -0.522 0.000 0.806 6 K CB 1.445 33.538 32.500 -0.677 0.000 1.227 6 K HN 0.666 nan 8.250 nan 0.000 0.430 7 K N 2.176 122.396 120.400 -0.301 0.000 2.376 7 K HA 0.392 4.711 4.320 -0.001 0.000 0.257 7 K C -1.429 175.156 176.600 -0.026 0.000 0.939 7 K CA -0.862 55.313 56.287 -0.188 0.000 0.809 7 K CB 2.353 34.803 32.500 -0.083 0.000 1.121 7 K HN 0.296 nan 8.250 nan 0.000 0.425 8 V N 1.942 121.904 119.914 0.081 0.000 2.815 8 V HA 0.357 4.477 4.120 -0.001 0.000 0.314 8 V C -1.114 175.012 176.094 0.054 0.000 1.064 8 V CA -0.595 61.772 62.300 0.111 0.000 0.952 8 V CB 1.886 33.825 31.823 0.194 0.000 1.020 8 V HN 0.847 nan 8.190 nan 0.000 0.439 9 E N 4.556 124.781 120.200 0.042 0.000 2.133 9 E HA 0.606 4.956 4.350 -0.001 0.000 0.274 9 E C -1.527 175.085 176.600 0.020 0.000 0.930 9 E CA -0.472 55.945 56.400 0.029 0.000 0.770 9 E CB 1.290 31.007 29.700 0.028 0.000 1.104 9 E HN 0.668 nan 8.360 nan 0.000 0.403 10 L N 3.150 124.380 121.223 0.011 0.000 2.333 10 L HA 0.607 4.947 4.340 -0.001 0.000 0.263 10 L C -0.962 175.907 176.870 -0.002 0.000 1.014 10 L CA -1.334 53.505 54.840 -0.002 0.000 0.820 10 L CB 2.268 44.317 42.059 -0.018 0.000 1.352 10 L HN 0.313 nan 8.230 nan 0.000 0.421 11 V N 0.830 120.741 119.914 -0.005 0.000 2.349 11 V HA 0.496 4.616 4.120 -0.001 0.000 0.284 11 V C 0.410 176.499 176.094 -0.010 0.000 1.014 11 V CA -0.563 61.736 62.300 -0.001 0.000 0.826 11 V CB 1.272 33.099 31.823 0.006 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.431 12 G N 2.912 111.701 108.800 -0.018 0.000 2.420 12 G HA2 0.631 4.590 3.960 -0.001 0.000 0.284 12 G HA3 0.631 4.590 3.960 -0.001 0.000 0.284 12 G C -0.016 174.883 174.900 -0.001 0.000 1.177 12 G CA 0.012 45.097 45.100 -0.025 0.000 0.841 12 G HN 0.774 nan 8.290 nan 0.000 0.527 13 T N -2.031 112.525 114.554 0.005 0.000 2.906 13 T HA 0.758 5.108 4.350 -0.001 0.000 0.295 13 T C -0.552 174.169 174.700 0.036 0.000 1.061 13 T CA -0.768 61.351 62.100 0.031 0.000 1.000 13 T CB 2.131 71.013 68.868 0.024 0.000 1.103 13 T HN 1.128 nan 8.240 nan 0.000 0.486 14 S N 0.043 115.790 115.700 0.079 0.000 2.558 14 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 14 S C -0.019 174.679 174.600 0.163 0.000 1.143 14 S CA -0.628 57.622 58.200 0.082 0.000 0.865 14 S CB 1.741 64.969 63.200 0.047 0.000 1.102 14 S HN 0.825 nan 8.310 nan 0.000 0.454 15 E N 1.271 121.543 120.200 0.120 0.000 2.435 15 E HA -0.001 4.348 4.350 -0.001 0.000 0.195 15 E C 0.850 177.579 176.600 0.215 0.000 1.029 15 E CA 0.309 56.793 56.400 0.140 0.000 0.865 15 E CB 0.214 29.951 29.700 0.063 0.000 0.833 15 E HN 0.508 nan 8.360 nan 0.000 0.510 16 E N 0.203 120.492 120.200 0.148 0.000 2.060 16 E HA 0.081 4.431 4.350 -0.001 0.000 0.189 16 E C 1.101 177.690 176.600 -0.018 0.000 0.974 16 E CA 0.741 57.189 56.400 0.079 0.000 0.808 16 E CB 0.362 30.072 29.700 0.016 0.000 0.768 16 E HN 0.202 nan 8.360 nan 0.000 0.453 17 G N -1.063 107.626 108.800 -0.185 0.000 2.320 17 G HA2 0.219 4.179 3.960 -0.001 0.000 0.296 17 G HA3 0.219 4.179 3.960 -0.001 0.000 0.296 17 G C 0.175 174.755 174.900 -0.534 0.000 1.306 17 G CA -0.511 44.194 45.100 -0.659 0.000 0.836 17 G HN 0.027 nan 8.290 nan 0.000 0.517 18 L N -0.078 120.829 121.223 -0.527 0.000 2.027 18 L HA 0.006 4.345 4.340 -0.001 0.000 0.206 18 L C 2.786 179.567 176.870 -0.148 0.000 1.074 18 L CA 1.662 56.349 54.840 -0.256 0.000 0.745 18 L CB -0.384 41.567 42.059 -0.181 0.000 0.898 18 L HN 0.710 nan 8.230 nan 0.000 0.433 19 E N 0.267 120.386 120.200 -0.136 0.000 2.077 19 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 19 E C 2.305 178.845 176.600 -0.101 0.000 0.989 19 E CA 1.187 57.529 56.400 -0.098 0.000 0.800 19 E CB -0.169 29.487 29.700 -0.072 0.000 0.746 19 E HN 0.494 nan 8.360 nan 0.000 0.452 20 A N 1.353 124.114 122.820 -0.098 0.000 1.933 20 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 20 A C 2.365 179.910 177.584 -0.065 0.000 1.175 20 A CA 1.643 53.636 52.037 -0.072 0.000 0.628 20 A CB -0.570 18.397 19.000 -0.055 0.000 0.814 20 A HN 0.300 nan 8.150 nan 0.000 0.444 21 A N -0.065 122.717 122.820 -0.063 0.000 1.902 21 A HA -0.068 4.252 4.320 -0.001 0.000 0.217 21 A C 2.118 179.655 177.584 -0.079 0.000 1.181 21 A CA 1.490 53.504 52.037 -0.039 0.000 0.623 21 A CB -0.573 18.427 19.000 0.001 0.000 0.818 21 A HN 0.492 nan 8.150 nan 0.000 0.443 22 I N -0.518 119.980 120.570 -0.120 0.000 2.226 22 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 22 I C 2.700 178.688 176.117 -0.215 0.000 1.100 22 I CA 1.163 62.338 61.300 -0.209 0.000 1.374 22 I CB -0.340 37.483 38.000 -0.296 0.000 1.057 22 I HN 0.352 nan 8.210 nan 0.000 0.413 23 Q N 0.566 120.270 119.800 -0.160 0.000 2.135 23 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 23 Q C 2.452 178.391 176.000 -0.101 0.000 0.981 23 Q CA 1.829 57.555 55.803 -0.127 0.000 0.856 23 Q CB -0.431 28.254 28.738 -0.088 0.000 0.902 23 Q HN 0.586 nan 8.270 nan 0.000 0.425 24 A N 1.107 123.878 122.820 -0.083 0.000 1.902 24 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 24 A C 2.349 179.890 177.584 -0.071 0.000 1.181 24 A CA 1.949 53.948 52.037 -0.062 0.000 0.623 24 A CB -0.663 18.311 19.000 -0.043 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 A N -0.274 122.494 122.820 -0.087 0.000 1.898 25 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 25 A C 2.156 179.681 177.584 -0.099 0.000 1.181 25 A CA 1.457 53.442 52.037 -0.086 0.000 0.620 25 A CB -0.592 18.352 19.000 -0.093 0.000 0.819 25 A HN 0.474 nan 8.150 nan 0.000 0.442 26 L N -0.860 120.286 121.223 -0.128 0.000 2.093 26 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 26 L C 3.054 179.872 176.870 -0.087 0.000 1.085 26 L CA 0.945 55.715 54.840 -0.116 0.000 0.755 26 L CB -0.601 41.372 42.059 -0.143 0.000 0.904 26 L HN 0.439 nan 8.230 nan 0.000 0.435 27 A N 0.277 123.049 122.820 -0.079 0.000 1.933 27 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 27 A C 2.374 179.919 177.584 -0.065 0.000 1.175 27 A CA 1.733 53.732 52.037 -0.064 0.000 0.628 27 A CB -0.415 18.553 19.000 -0.054 0.000 0.814 27 A HN 0.274 nan 8.150 nan 0.000 0.444 28 R N 0.146 120.606 120.500 -0.067 0.000 2.090 28 R HA 0.097 4.437 4.340 -0.001 0.000 0.228 28 R C 2.113 178.362 176.300 -0.084 0.000 1.110 28 R CA 1.691 57.752 56.100 -0.066 0.000 0.973 28 R CB -0.915 29.351 30.300 -0.056 0.000 0.869 28 R HN 0.361 nan 8.270 nan 0.000 0.440 29 A N 0.640 123.402 122.820 -0.096 0.000 1.908 29 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 29 A C 2.241 179.732 177.584 -0.156 0.000 1.181 29 A CA 1.663 53.620 52.037 -0.132 0.000 0.627 29 A CB -0.620 18.305 19.000 -0.125 0.000 0.818 29 A HN 0.397 nan 8.150 nan 0.000 0.445 30 R N -0.419 120.010 120.500 -0.119 0.000 2.159 30 R HA -0.142 4.198 4.340 -0.001 0.000 0.237 30 R C 1.732 177.965 176.300 -0.111 0.000 1.131 30 R CA 1.334 57.367 56.100 -0.112 0.000 0.982 30 R CB -0.090 30.165 30.300 -0.076 0.000 0.868 30 R HN 0.324 nan 8.270 nan 0.000 0.453 31 K N -0.564 119.776 120.400 -0.099 0.000 2.103 31 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 31 K C 1.815 178.355 176.600 -0.099 0.000 1.048 31 K CA 2.052 58.288 56.287 -0.085 0.000 0.930 31 K CB -0.097 32.361 32.500 -0.070 0.000 0.716 31 K HN 0.433 nan 8.250 nan 0.000 0.444 32 T N -3.164 111.312 114.554 -0.130 0.000 2.986 32 T HA 0.284 4.633 4.350 -0.001 0.000 0.264 32 T C 0.652 175.227 174.700 -0.209 0.000 0.964 32 T CA -0.385 61.631 62.100 -0.140 0.000 0.895 32 T CB 0.171 68.968 68.868 -0.118 0.000 1.163 32 T HN -0.107 nan 8.240 nan 0.000 0.517 33 L N 2.087 123.138 121.223 -0.288 0.000 2.322 33 L HA 0.637 4.977 4.340 -0.001 0.000 0.281 33 L C 0.117 176.774 176.870 -0.355 0.000 1.014 33 L CA -1.142 53.421 54.840 -0.462 0.000 0.815 33 L CB 1.850 43.435 42.059 -0.790 0.000 1.247 33 L HN -0.008 nan 8.230 nan 0.000 0.421 34 R N 1.444 121.743 120.500 -0.334 0.000 2.674 34 R HA 0.423 4.762 4.340 -0.001 0.000 0.266 34 R C -0.402 175.770 176.300 -0.213 0.000 1.016 34 R CA -0.982 54.898 56.100 -0.365 0.000 1.062 34 R CB 0.744 30.701 30.300 -0.572 0.000 1.142 34 R HN 0.611 nan 8.270 nan 0.000 0.517 35 H N -0.278 118.832 119.070 0.067 0.000 2.770 35 H HA -0.156 4.399 4.556 -0.001 0.000 0.309 35 H C -0.484 174.971 175.328 0.213 0.000 1.206 35 H CA 0.266 56.398 56.048 0.141 0.000 1.147 35 H CB -1.921 27.939 29.762 0.164 0.000 1.422 35 H HN 0.429 nan 8.280 nan 0.000 0.420 36 L N 1.023 122.370 121.223 0.208 0.000 2.462 36 L HA -0.004 4.336 4.340 -0.001 0.000 0.272 36 L C 1.263 178.282 176.870 0.248 0.000 1.166 36 L CA 0.537 55.497 54.840 0.200 0.000 0.880 36 L CB 0.476 42.582 42.059 0.079 0.000 1.142 36 L HN 0.163 nan 8.230 nan 0.000 0.473 37 D N 1.726 122.302 120.400 0.293 0.000 2.766 37 D HA 0.099 4.738 4.640 -0.001 0.000 0.284 37 D C -0.200 176.350 176.300 0.418 0.000 1.050 37 D CA 0.537 54.762 54.000 0.375 0.000 0.945 37 D CB 0.599 41.729 40.800 0.550 0.000 1.272 37 D HN 0.565 nan 8.370 nan 0.000 0.482 38 W N 0.984 122.360 121.300 0.127 0.000 3.025 38 W HA 0.579 5.239 4.660 -0.000 0.000 0.343 38 W C -1.862 174.755 176.519 0.162 0.000 1.246 38 W CA -1.383 55.999 57.345 0.060 0.000 1.178 38 W CB 0.419 29.831 29.460 -0.080 0.000 1.463 38 W HN -0.170 nan 8.180 nan 0.000 0.578 39 F N -0.195 119.784 119.950 0.048 0.000 2.626 39 F HA 0.834 5.361 4.527 -0.001 0.000 0.311 39 F C -1.202 174.674 175.800 0.127 0.000 1.088 39 F CA -1.633 56.326 58.000 -0.069 0.000 0.949 39 F CB 2.094 41.075 39.000 -0.033 0.000 1.322 39 F HN 0.472 nan 8.300 nan 0.000 0.461 40 E N 1.547 121.886 120.200 0.231 0.000 2.263 40 E HA 0.486 4.835 4.350 -0.001 0.000 0.268 40 E C -1.549 175.185 176.600 0.225 0.000 0.884 40 E CA -1.135 55.371 56.400 0.175 0.000 0.766 40 E CB 2.900 32.705 29.700 0.175 0.000 1.196 40 E HN 0.544 nan 8.360 nan 0.000 0.416 41 V N 4.501 124.545 119.914 0.216 0.000 2.455 41 V HA 0.033 4.153 4.120 -0.001 0.000 0.273 41 V C 0.909 177.068 176.094 0.109 0.000 1.045 41 V CA 0.008 62.412 62.300 0.174 0.000 0.976 41 V CB 0.895 32.818 31.823 0.167 0.000 0.993 41 V HN 0.641 nan 8.190 nan 0.000 0.475 42 K N 3.057 123.510 120.400 0.089 0.000 2.244 42 K HA 0.283 4.603 4.320 -0.001 0.000 0.200 42 K C 0.329 176.962 176.600 0.055 0.000 1.052 42 K CA 0.679 57.005 56.287 0.066 0.000 0.980 42 K CB 0.526 33.061 32.500 0.058 0.000 0.838 42 K HN 0.784 nan 8.250 nan 0.000 0.481 43 E N -0.119 120.114 120.200 0.055 0.000 2.392 43 E HA 0.448 4.797 4.350 -0.001 0.000 0.279 43 E C -1.018 175.614 176.600 0.054 0.000 0.964 43 E CA -0.459 55.970 56.400 0.048 0.000 0.777 43 E CB 2.551 32.275 29.700 0.039 0.000 1.249 43 E HN -0.113 nan 8.360 nan 0.000 0.449 44 I N 2.497 123.100 120.570 0.055 0.000 2.447 44 I HA 0.495 4.664 4.170 -0.001 0.000 0.287 44 I C -0.153 176.002 176.117 0.063 0.000 1.023 44 I CA -0.507 60.834 61.300 0.068 0.000 1.083 44 I CB 1.076 39.122 38.000 0.076 0.000 1.245 44 I HN 0.506 nan 8.210 nan 0.000 0.434 45 R N 4.372 124.911 120.500 0.065 0.000 2.909 45 R HA 0.962 5.301 4.340 -0.001 0.000 0.262 45 R C -0.765 175.553 176.300 0.030 0.000 1.095 45 R CA -1.163 54.961 56.100 0.041 0.000 0.965 45 R CB 1.950 32.264 30.300 0.024 0.000 1.300 45 R HN 0.647 nan 8.270 nan 0.000 0.442 46 G N -0.260 108.533 108.800 -0.012 0.000 2.322 46 G HA2 0.371 4.330 3.960 -0.001 0.000 0.295 46 G HA3 0.371 4.330 3.960 -0.001 0.000 0.295 46 G C -1.286 173.570 174.900 -0.073 0.000 1.369 46 G CA -0.271 44.795 45.100 -0.057 0.000 0.821 46 G HN 0.812 nan 8.290 nan 0.000 0.536 47 T N -1.708 112.789 114.554 -0.096 0.000 2.944 47 T HA 0.799 5.148 4.350 -0.001 0.000 0.284 47 T C -0.080 174.557 174.700 -0.104 0.000 1.010 47 T CA -0.688 61.365 62.100 -0.079 0.000 1.025 47 T CB 1.688 70.520 68.868 -0.059 0.000 1.079 47 T HN 0.588 nan 8.240 nan 0.000 0.516 48 I N 0.611 121.136 120.570 -0.075 0.000 2.509 48 I HA 0.671 4.840 4.170 -0.001 0.000 0.293 48 I C 0.645 176.729 176.117 -0.055 0.000 1.020 48 I CA -0.916 60.340 61.300 -0.074 0.000 1.088 48 I CB 2.120 40.086 38.000 -0.056 0.000 1.267 48 I HN 0.966 nan 8.210 nan 0.000 0.430 49 G N 2.778 111.545 108.800 -0.055 0.000 3.042 49 G HA2 0.325 4.285 3.960 -0.001 0.000 0.278 49 G HA3 0.325 4.285 3.960 -0.001 0.000 0.278 49 G C 0.250 175.132 174.900 -0.031 0.000 1.371 49 G CA -0.220 44.857 45.100 -0.039 0.000 1.009 49 G HN 0.516 nan 8.290 nan 0.000 0.523 50 E N -0.238 119.948 120.200 -0.023 0.000 2.267 50 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 50 E C 2.033 178.623 176.600 -0.017 0.000 0.998 50 E CA 1.143 57.533 56.400 -0.017 0.000 0.830 50 E CB -0.051 29.641 29.700 -0.013 0.000 0.751 50 E HN 0.428 nan 8.360 nan 0.000 0.491 51 A N 0.032 122.841 122.820 -0.019 0.000 2.460 51 A HA 0.515 4.834 4.320 -0.001 0.000 0.258 51 A C 1.075 178.646 177.584 -0.022 0.000 1.300 51 A CA 0.695 52.723 52.037 -0.015 0.000 0.913 51 A CB -0.053 18.941 19.000 -0.010 0.000 1.031 51 A HN 0.235 nan 8.150 nan 0.000 0.512 52 G N -1.018 107.762 108.800 -0.033 0.000 2.578 52 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.232 52 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.232 52 G C -0.077 174.771 174.900 -0.088 0.000 1.176 52 G CA -0.371 44.701 45.100 -0.047 0.000 0.968 52 G HN 0.815 nan 8.290 nan 0.000 0.583 53 V N 2.317 122.150 119.914 -0.137 0.000 2.540 53 V HA 0.331 4.451 4.120 -0.001 0.000 0.297 53 V C 1.550 177.513 176.094 -0.219 0.000 1.024 53 V CA 1.778 63.911 62.300 -0.277 0.000 1.105 53 V CB 1.197 32.658 31.823 -0.604 0.000 0.938 53 V HN 0.996 nan 8.190 nan 0.000 0.482 54 K N 4.330 124.612 120.400 -0.196 0.000 2.102 54 K HA 0.151 4.470 4.320 -0.001 0.000 0.208 54 K C 0.743 177.266 176.600 -0.128 0.000 1.027 54 K CA 0.873 57.089 56.287 -0.120 0.000 0.958 54 K CB 0.172 32.623 32.500 -0.081 0.000 0.819 54 K HN 0.735 nan 8.250 nan 0.000 0.453 55 E N -0.119 119.993 120.200 -0.146 0.000 2.199 55 E HA 0.186 4.536 4.350 -0.001 0.000 0.265 55 E C -1.360 175.161 176.600 -0.132 0.000 0.882 55 E CA -0.731 55.617 56.400 -0.087 0.000 0.759 55 E CB 0.707 30.387 29.700 -0.033 0.000 1.148 55 E HN 0.133 nan 8.360 nan 0.000 0.412 56 Y N 2.365 122.661 120.300 -0.007 0.000 2.319 56 Y HA 0.184 4.734 4.550 -0.000 0.000 0.328 56 Y C 0.204 176.099 175.900 -0.009 0.000 1.133 56 Y CA 0.044 58.140 58.100 -0.006 0.000 1.265 56 Y CB 1.277 39.733 38.460 -0.007 0.000 1.218 56 Y HN 0.384 nan 8.280 nan 0.000 0.508 57 Q N 2.592 122.476 119.800 0.140 0.000 2.309 57 Q HA 0.528 4.867 4.340 -0.001 0.000 0.270 57 Q C -1.532 174.511 176.000 0.072 0.000 1.023 57 Q CA -0.796 55.053 55.803 0.076 0.000 0.758 57 Q CB 2.448 31.209 28.738 0.039 0.000 1.247 57 Q HN 0.389 nan 8.270 nan 0.000 0.455 58 V N 3.161 123.104 119.914 0.049 0.000 2.334 58 V HA 0.293 4.412 4.120 -0.001 0.000 0.281 58 V C -0.129 175.980 176.094 0.025 0.000 1.016 58 V CA -0.775 61.548 62.300 0.038 0.000 0.832 58 V CB 1.587 33.420 31.823 0.016 0.000 0.999 58 V HN 0.533 nan 8.190 nan 0.000 0.439 59 V N 7.280 127.216 119.914 0.036 0.000 2.432 59 V HA 0.505 4.624 4.120 -0.001 0.000 0.271 59 V C -0.147 175.976 176.094 0.048 0.000 1.046 59 V CA -0.257 62.064 62.300 0.034 0.000 0.945 59 V CB 0.923 32.767 31.823 0.035 0.000 0.992 59 V HN 0.747 nan 8.190 nan 0.000 0.471 60 L N 2.852 124.100 121.223 0.043 0.000 2.415 60 L HA 0.802 5.141 4.340 -0.001 0.000 0.256 60 L C -0.623 176.282 176.870 0.058 0.000 1.010 60 L CA -0.907 53.977 54.840 0.074 0.000 0.826 60 L CB 1.730 43.844 42.059 0.092 0.000 1.405 60 L HN 0.306 nan 8.230 nan 0.000 0.410 61 E N 1.102 121.345 120.200 0.072 0.000 2.175 61 E HA 0.603 4.953 4.350 -0.001 0.000 0.278 61 E C -1.143 175.437 176.600 -0.033 0.000 0.969 61 E CA -0.564 55.850 56.400 0.023 0.000 0.796 61 E CB 2.591 32.310 29.700 0.033 0.000 1.104 61 E HN 0.516 nan 8.360 nan 0.000 0.395 62 V N 1.939 121.807 119.914 -0.076 0.000 2.384 62 V HA 0.498 4.618 4.120 -0.001 0.000 0.287 62 V C 0.442 176.359 176.094 -0.296 0.000 1.020 62 V CA -0.804 61.415 62.300 -0.136 0.000 0.850 62 V CB 1.794 33.615 31.823 -0.003 0.000 0.987 62 V HN 0.705 nan 8.190 nan 0.000 0.436 63 G N 4.410 112.680 108.800 -0.883 0.000 2.356 63 G HA2 0.758 4.717 3.960 -0.001 0.000 0.322 63 G HA3 0.758 4.717 3.960 -0.001 0.000 0.322 63 G C -1.059 173.574 174.900 -0.445 0.000 1.125 63 G CA -0.370 43.944 45.100 -1.311 0.000 0.885 63 G HN 0.699 nan 8.290 nan 0.000 0.467 64 F N -0.070 119.798 119.950 -0.136 0.000 2.613 64 F HA 0.707 5.234 4.527 -0.001 0.000 0.310 64 F C -0.309 175.673 175.800 0.305 0.000 1.085 64 F CA -1.715 56.370 58.000 0.141 0.000 0.945 64 F CB 1.719 40.754 39.000 0.058 0.000 1.298 64 F HN 0.489 nan 8.300 nan 0.000 0.455 65 R N 2.704 123.474 120.500 0.449 0.000 2.340 65 R HA 0.531 4.871 4.340 -0.001 0.000 0.300 65 R C -0.952 175.442 176.300 0.156 0.000 1.069 65 R CA -0.499 55.628 56.100 0.045 0.000 0.984 65 R CB 0.676 30.907 30.300 -0.116 0.000 1.003 65 R HN 0.867 nan 8.270 nan 0.000 0.459 66 L N 3.496 124.705 121.223 -0.024 0.000 2.395 66 L HA 0.186 4.525 4.340 -0.001 0.000 0.269 66 L C 0.681 177.586 176.870 0.057 0.000 1.133 66 L CA -0.470 54.419 54.840 0.081 0.000 0.812 66 L CB 0.966 43.026 42.059 0.001 0.000 1.125 66 L HN 0.551 nan 8.230 nan 0.000 0.452 67 E N 1.846 122.120 120.200 0.122 0.000 2.404 67 E HA 0.085 4.435 4.350 -0.001 0.000 0.261 67 E C -0.189 176.424 176.600 0.022 0.000 1.074 67 E CA -0.159 56.294 56.400 0.089 0.000 0.917 67 E CB 0.811 30.580 29.700 0.114 0.000 0.965 67 E HN 0.367 nan 8.360 nan 0.000 0.433 68 E N 0.000 120.202 120.200 0.003 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 68 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440