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 1fse_1_A DATA FIRST_RESID 8 DATA SEQUENCE SKPLLTKRER EVFELLVQDK TTKEIASELF ISEKTVRNHI SNAMQKLGVK DATA SEQUENCE GRSQAVVELL RMGELEL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.018 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 8 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 9 K N 3.027 123.416 120.400 -0.018 0.000 2.540 9 K HA 0.440 4.760 4.320 0.000 0.000 0.218 9 K C -3.108 173.479 176.600 -0.022 0.000 1.017 9 K CA -1.822 54.453 56.287 -0.021 0.000 1.029 9 K CB 0.868 33.357 32.500 -0.018 0.000 1.348 9 K HN 0.122 nan 8.250 nan 0.000 0.508 10 P HA 0.121 nan 4.420 nan 0.000 0.276 10 P C -0.901 176.381 177.300 -0.030 0.000 1.235 10 P CA -0.183 62.900 63.100 -0.028 0.000 0.772 10 P CB 0.593 32.272 31.700 -0.036 0.000 0.871 11 L N 3.332 124.542 121.223 -0.021 0.000 2.264 11 L HA 0.384 4.724 4.340 0.000 0.000 0.289 11 L C 0.402 177.261 176.870 -0.017 0.000 1.044 11 L CA -0.744 54.084 54.840 -0.020 0.000 0.807 11 L CB 0.466 42.518 42.059 -0.012 0.000 1.192 11 L HN 0.197 nan 8.230 nan 0.000 0.425 12 L N 2.542 123.751 121.223 -0.024 0.000 2.417 12 L HA 0.290 4.630 4.340 0.000 0.000 0.268 12 L C 1.020 177.887 176.870 -0.005 0.000 1.158 12 L CA -0.295 54.536 54.840 -0.016 0.000 0.819 12 L CB 1.472 43.514 42.059 -0.028 0.000 1.112 12 L HN 0.718 nan 8.230 nan 0.000 0.458 13 T N -1.391 113.165 114.554 0.003 0.000 2.788 13 T HA 0.120 4.471 4.350 0.000 0.000 0.287 13 T C 1.063 175.749 174.700 -0.023 0.000 1.007 13 T CA -0.557 61.541 62.100 -0.004 0.000 1.005 13 T CB 1.037 69.908 68.868 0.005 0.000 1.012 13 T HN 0.768 nan 8.240 nan 0.000 0.530 14 K N 0.499 120.884 120.400 -0.026 0.000 2.034 14 K HA -0.281 4.039 4.320 0.000 0.000 0.214 14 K C 2.276 178.832 176.600 -0.073 0.000 1.051 14 K CA 1.393 57.659 56.287 -0.034 0.000 0.931 14 K CB -0.283 32.202 32.500 -0.024 0.000 0.715 14 K HN 0.371 nan 8.250 nan 0.000 0.446 15 R N 1.163 121.574 120.500 -0.148 0.000 2.075 15 R HA -0.028 4.312 4.340 0.000 0.000 0.232 15 R C 1.982 178.085 176.300 -0.329 0.000 1.126 15 R CA 1.944 57.857 56.100 -0.313 0.000 0.963 15 R CB -0.405 29.520 30.300 -0.626 0.000 0.858 15 R HN 0.531 nan 8.270 nan 0.000 0.435 16 E N -0.603 119.460 120.200 -0.228 0.000 2.077 16 E HA -0.213 4.138 4.350 0.000 0.000 0.193 16 E C 2.066 178.744 176.600 0.130 0.000 0.989 16 E CA 1.307 57.705 56.400 -0.004 0.000 0.800 16 E CB -0.146 29.598 29.700 0.074 0.000 0.746 16 E HN 0.217 nan 8.360 nan 0.000 0.452 17 R N 1.177 121.712 120.500 0.057 0.000 2.066 17 R HA -0.173 4.167 4.340 0.000 0.000 0.232 17 R C 2.020 178.375 176.300 0.092 0.000 1.131 17 R CA 1.636 57.787 56.100 0.086 0.000 0.955 17 R CB -0.001 30.315 30.300 0.026 0.000 0.851 17 R HN 0.147 nan 8.270 nan 0.000 0.432 18 E N -0.241 119.973 120.200 0.023 0.000 2.086 18 E HA -0.230 4.120 4.350 0.000 0.000 0.200 18 E C 1.984 178.588 176.600 0.006 0.000 1.012 18 E CA 1.875 58.279 56.400 0.007 0.000 0.812 18 E CB -0.105 29.579 29.700 -0.026 0.000 0.743 18 E HN 0.187 nan 8.360 nan 0.000 0.453 19 V N 0.538 120.445 119.914 -0.011 0.000 2.295 19 V HA -0.248 3.872 4.120 0.000 0.000 0.246 19 V C 1.966 177.964 176.094 -0.160 0.000 1.049 19 V CA 1.767 64.019 62.300 -0.080 0.000 1.024 19 V CB -0.521 31.244 31.823 -0.096 0.000 0.648 19 V HN 0.189 nan 8.190 nan 0.000 0.447 20 F N 0.451 120.397 119.950 -0.007 0.000 2.186 20 F HA -0.112 4.415 4.527 0.000 0.000 0.299 20 F C 2.451 178.250 175.800 -0.002 0.000 1.090 20 F CA 1.641 59.641 58.000 -0.001 0.000 1.307 20 F CB -0.400 38.599 39.000 -0.002 0.000 1.019 20 F HN 0.180 nan 8.300 nan 0.000 0.489 21 E N -0.291 119.990 120.200 0.135 0.000 2.118 21 E HA -0.229 4.121 4.350 0.000 0.000 0.195 21 E C 2.041 178.659 176.600 0.030 0.000 0.992 21 E CA 1.018 57.462 56.400 0.073 0.000 0.804 21 E CB -0.226 29.504 29.700 0.050 0.000 0.741 21 E HN 0.211 nan 8.360 nan 0.000 0.458 22 L N 0.150 121.372 121.223 -0.000 0.000 2.131 22 L HA -0.076 4.265 4.340 0.000 0.000 0.206 22 L C 2.150 178.998 176.870 -0.037 0.000 1.087 22 L CA 1.009 55.837 54.840 -0.019 0.000 0.767 22 L CB -0.668 41.372 42.059 -0.031 0.000 0.917 22 L HN 0.154 nan 8.230 nan 0.000 0.441 23 L N -0.159 121.016 121.223 -0.079 0.000 2.042 23 L HA -0.165 4.176 4.340 0.000 0.000 0.210 23 L C 2.248 179.102 176.870 -0.026 0.000 1.076 23 L CA 1.742 56.523 54.840 -0.099 0.000 0.749 23 L CB -0.494 41.424 42.059 -0.235 0.000 0.893 23 L HN 0.250 nan 8.230 nan 0.000 0.432 24 V N -3.221 116.703 119.914 0.017 0.000 3.592 24 V HA -0.057 4.063 4.120 0.000 0.000 0.272 24 V C 1.385 177.490 176.094 0.018 0.000 1.228 24 V CA 0.726 63.046 62.300 0.033 0.000 1.173 24 V CB -0.844 31.015 31.823 0.059 0.000 0.873 24 V HN 0.577 nan 8.190 nan 0.000 0.476 25 Q N 0.332 120.135 119.800 0.007 0.000 2.188 25 Q HA 0.192 4.532 4.340 0.000 0.000 0.212 25 Q C -0.286 175.713 176.000 -0.002 0.000 0.846 25 Q CA 0.188 55.993 55.803 0.004 0.000 0.989 25 Q CB 0.387 29.126 28.738 0.003 0.000 1.114 25 Q HN 0.772 nan 8.270 nan 0.000 0.488 26 D N 0.543 120.940 120.400 -0.004 0.000 2.835 26 D HA -0.129 4.511 4.640 0.000 0.000 0.230 26 D C -0.741 175.552 176.300 -0.012 0.000 1.130 26 D CA 0.806 54.802 54.000 -0.007 0.000 0.738 26 D CB -0.810 39.989 40.800 -0.002 0.000 1.090 26 D HN 0.193 nan 8.370 nan 0.000 0.433 27 K N 0.947 121.335 120.400 -0.019 0.000 2.138 27 K HA 0.457 4.777 4.320 0.000 0.000 0.263 27 K C 1.100 177.681 176.600 -0.030 0.000 0.965 27 K CA -0.405 55.869 56.287 -0.022 0.000 0.868 27 K CB 1.643 34.129 32.500 -0.023 0.000 1.083 27 K HN 0.236 nan 8.250 nan 0.000 0.443 28 T N -2.182 112.357 114.554 -0.024 0.000 2.788 28 T HA 0.046 4.396 4.350 0.000 0.000 0.280 28 T C 1.622 176.302 174.700 -0.033 0.000 0.984 28 T CA -0.127 61.957 62.100 -0.028 0.000 0.972 28 T CB 0.441 69.298 68.868 -0.018 0.000 1.039 28 T HN 0.622 nan 8.240 nan 0.000 0.530 29 T N -1.595 112.937 114.554 -0.036 0.000 2.833 29 T HA -0.099 4.251 4.350 0.000 0.000 0.269 29 T C 1.821 176.509 174.700 -0.019 0.000 1.054 29 T CA 1.086 63.165 62.100 -0.035 0.000 1.135 29 T CB -0.454 68.392 68.868 -0.036 0.000 0.869 29 T HN 0.651 nan 8.240 nan 0.000 0.466 30 K N 0.758 121.150 120.400 -0.013 0.000 2.032 30 K HA -0.161 4.159 4.320 0.000 0.000 0.209 30 K C 2.529 179.131 176.600 0.002 0.000 1.048 30 K CA 1.672 57.956 56.287 -0.004 0.000 0.927 30 K CB -0.133 32.366 32.500 -0.003 0.000 0.712 30 K HN 0.261 nan 8.250 nan 0.000 0.441 31 E N 0.788 120.986 120.200 -0.002 0.000 2.107 31 E HA -0.085 4.266 4.350 0.000 0.000 0.191 31 E C 1.687 178.290 176.600 0.005 0.000 0.982 31 E CA 1.068 57.469 56.400 0.002 0.000 0.809 31 E CB -0.081 29.616 29.700 -0.004 0.000 0.756 31 E HN 0.309 nan 8.360 nan 0.000 0.459 32 I N 0.317 120.884 120.570 -0.006 0.000 2.179 32 I HA -0.295 3.875 4.170 0.000 0.000 0.242 32 I C 2.363 178.491 176.117 0.018 0.000 1.088 32 I CA 1.124 62.421 61.300 -0.005 0.000 1.357 32 I CB -0.506 37.475 38.000 -0.031 0.000 1.051 32 I HN 0.140 nan 8.210 nan 0.000 0.409 33 A N 0.150 122.981 122.820 0.018 0.000 1.883 33 A HA -0.245 4.075 4.320 0.000 0.000 0.217 33 A C 2.504 180.124 177.584 0.060 0.000 1.186 33 A CA 2.424 54.479 52.037 0.031 0.000 0.624 33 A CB -0.894 18.114 19.000 0.015 0.000 0.822 33 A HN 0.382 nan 8.150 nan 0.000 0.444 34 S N -0.939 114.795 115.700 0.055 0.000 2.359 34 S HA -0.208 4.262 4.470 0.000 0.000 0.224 34 S C 2.034 176.685 174.600 0.085 0.000 1.035 34 S CA 1.699 59.944 58.200 0.075 0.000 1.018 34 S CB -0.276 62.951 63.200 0.045 0.000 0.876 34 S HN 0.797 nan 8.310 nan 0.000 0.448 35 E N 0.566 120.799 120.200 0.057 0.000 2.152 35 E HA -0.026 4.324 4.350 0.000 0.000 0.192 35 E C 1.407 178.050 176.600 0.073 0.000 0.983 35 E CA 0.745 57.174 56.400 0.048 0.000 0.818 35 E CB -0.054 29.660 29.700 0.024 0.000 0.758 35 E HN 0.438 nan 8.360 nan 0.000 0.467 36 L N 0.328 121.605 121.223 0.090 0.000 2.628 36 L HA 0.166 4.506 4.340 0.000 0.000 0.229 36 L C 0.016 177.009 176.870 0.206 0.000 1.137 36 L CA -0.409 54.497 54.840 0.110 0.000 0.909 36 L CB 0.052 42.151 42.059 0.068 0.000 1.137 36 L HN 0.165 nan 8.230 nan 0.000 0.470 37 F N 2.144 122.100 119.950 0.010 0.000 2.969 37 F HA -0.253 4.274 4.527 0.000 0.000 0.273 37 F C -0.058 175.753 175.800 0.017 0.000 0.986 37 F CA 0.055 58.061 58.000 0.011 0.000 0.926 37 F CB -1.063 37.943 39.000 0.009 0.000 0.887 37 F HN 0.115 nan 8.300 nan 0.000 0.816 38 I N -1.752 118.794 120.570 -0.041 0.000 3.279 38 I HA 0.689 4.859 4.170 0.000 0.000 0.315 38 I C 0.323 176.398 176.117 -0.069 0.000 1.187 38 I CA -0.576 60.655 61.300 -0.115 0.000 0.953 38 I CB 1.704 39.692 38.000 -0.020 0.000 1.279 38 I HN 0.133 nan 8.210 nan 0.000 0.465 39 S N 0.441 116.095 115.700 -0.077 0.000 2.600 39 S HA 0.236 4.706 4.470 0.000 0.000 0.265 39 S C 0.585 175.167 174.600 -0.029 0.000 1.325 39 S CA -0.114 58.055 58.200 -0.051 0.000 1.002 39 S CB 1.140 64.303 63.200 -0.060 0.000 0.921 39 S HN 0.793 nan 8.310 nan 0.000 0.554 40 E N 0.654 120.840 120.200 -0.023 0.000 2.107 40 E HA -0.129 4.221 4.350 0.000 0.000 0.191 40 E C 1.992 178.575 176.600 -0.028 0.000 0.982 40 E CA 0.955 57.343 56.400 -0.019 0.000 0.809 40 E CB -0.163 29.528 29.700 -0.016 0.000 0.756 40 E HN 0.804 nan 8.360 nan 0.000 0.459 41 K N 0.906 121.284 120.400 -0.036 0.000 2.044 41 K HA -0.198 4.122 4.320 0.000 0.000 0.210 41 K C 2.024 178.583 176.600 -0.069 0.000 1.049 41 K CA 1.997 58.256 56.287 -0.046 0.000 0.927 41 K CB -0.188 32.283 32.500 -0.047 0.000 0.713 41 K HN -0.016 nan 8.250 nan 0.000 0.443 42 T N 0.787 115.292 114.554 -0.082 0.000 2.759 42 T HA -0.110 4.240 4.350 0.000 0.000 0.269 42 T C 1.879 176.513 174.700 -0.109 0.000 1.042 42 T CA 1.429 63.446 62.100 -0.140 0.000 1.140 42 T CB -0.155 68.647 68.868 -0.110 0.000 0.864 42 T HN 0.057 nan 8.240 nan 0.000 0.455 43 V N 1.412 121.319 119.914 -0.011 0.000 2.295 43 V HA -0.179 3.941 4.120 0.000 0.000 0.246 43 V C 2.611 178.711 176.094 0.010 0.000 1.049 43 V CA 1.634 63.959 62.300 0.042 0.000 1.024 43 V CB -0.535 31.295 31.823 0.012 0.000 0.648 43 V HN 0.396 nan 8.190 nan 0.000 0.447 44 R N 0.116 120.603 120.500 -0.022 0.000 2.096 44 R HA -0.155 4.185 4.340 0.000 0.000 0.235 44 R C 2.126 178.419 176.300 -0.012 0.000 1.127 44 R CA 1.832 57.921 56.100 -0.018 0.000 0.968 44 R CB -0.483 29.803 30.300 -0.022 0.000 0.861 44 R HN 0.673 nan 8.270 nan 0.000 0.440 45 N N -0.530 118.134 118.700 -0.060 0.000 2.142 45 N HA -0.140 4.600 4.740 0.000 0.000 0.186 45 N C 1.632 177.114 175.510 -0.047 0.000 1.023 45 N CA 0.687 53.683 53.050 -0.090 0.000 0.852 45 N CB -0.079 38.300 38.487 -0.180 0.000 0.998 45 N HN 0.271 nan 8.380 nan 0.000 0.424 46 H N 0.997 120.082 119.070 0.025 0.000 2.387 46 H HA -0.008 4.548 4.556 0.000 0.000 0.299 46 H C 2.221 177.615 175.328 0.109 0.000 1.090 46 H CA 0.822 56.903 56.048 0.055 0.000 1.332 46 H CB -0.185 29.603 29.762 0.043 0.000 1.386 46 H HN 0.256 nan 8.280 nan 0.000 0.516 47 I N 0.100 120.789 120.570 0.197 0.000 2.142 47 I HA -0.253 3.917 4.170 0.000 0.000 0.240 47 I C 2.505 178.750 176.117 0.213 0.000 1.078 47 I CA 0.994 62.418 61.300 0.206 0.000 1.343 47 I CB -0.241 37.772 38.000 0.021 0.000 1.046 47 I HN 0.067 nan 8.210 nan 0.000 0.405 48 S N 0.864 116.635 115.700 0.118 0.000 2.359 48 S HA -0.191 4.279 4.470 0.000 0.000 0.224 48 S C 1.784 176.436 174.600 0.086 0.000 1.035 48 S CA 1.582 59.833 58.200 0.085 0.000 1.018 48 S CB -0.395 62.831 63.200 0.043 0.000 0.876 48 S HN 0.426 nan 8.310 nan 0.000 0.448 49 N N 1.582 120.337 118.700 0.092 0.000 2.142 49 N HA 0.036 4.776 4.740 0.000 0.000 0.186 49 N C 1.817 177.379 175.510 0.086 0.000 1.023 49 N CA 1.223 54.322 53.050 0.081 0.000 0.852 49 N CB -0.671 37.872 38.487 0.093 0.000 0.998 49 N HN 0.401 nan 8.380 nan 0.000 0.424 50 A N 1.241 124.141 122.820 0.134 0.000 1.877 50 A HA -0.113 4.208 4.320 0.000 0.000 0.216 50 A C 2.297 179.890 177.584 0.015 0.000 1.186 50 A CA 1.355 53.438 52.037 0.076 0.000 0.620 50 A CB -0.519 18.563 19.000 0.137 0.000 0.822 50 A HN 0.205 nan 8.150 nan 0.000 0.443 51 M N -0.967 118.677 119.600 0.074 0.000 2.108 51 M HA -0.210 4.271 4.480 0.000 0.000 0.261 51 M C 2.409 178.719 176.300 0.016 0.000 1.066 51 M CA 1.411 56.736 55.300 0.041 0.000 1.107 51 M CB -0.470 32.178 32.600 0.081 0.000 1.356 51 M HN 0.404 nan 8.290 nan 0.000 0.406 52 Q N 0.566 120.382 119.800 0.026 0.000 2.124 52 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 52 Q C 1.894 177.896 176.000 0.002 0.000 0.977 52 Q CA 1.420 57.232 55.803 0.015 0.000 0.850 52 Q CB -0.292 28.458 28.738 0.019 0.000 0.901 52 Q HN 0.560 nan 8.270 nan 0.000 0.429 53 K N 0.213 120.612 120.400 -0.001 0.000 2.148 53 K HA -0.035 4.285 4.320 0.000 0.000 0.204 53 K C 2.033 178.616 176.600 -0.028 0.000 1.050 53 K CA 0.642 56.922 56.287 -0.013 0.000 0.942 53 K CB 0.061 32.552 32.500 -0.015 0.000 0.724 53 K HN 0.147 nan 8.250 nan 0.000 0.446 54 L N -0.672 120.527 121.223 -0.041 0.000 2.446 54 L HA 0.098 4.438 4.340 0.000 0.000 0.219 54 L C 1.012 177.862 176.870 -0.034 0.000 1.116 54 L CA 0.347 55.154 54.840 -0.054 0.000 0.844 54 L CB 0.128 42.132 42.059 -0.092 0.000 0.970 54 L HN 0.387 nan 8.230 nan 0.000 0.457 55 G N 1.019 109.807 108.800 -0.020 0.000 2.160 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 55 G C 0.086 174.981 174.900 -0.008 0.000 1.022 55 G CA 0.258 45.351 45.100 -0.011 0.000 0.741 55 G HN 0.263 nan 8.290 nan 0.000 0.508 56 V N -5.559 114.352 119.914 -0.006 0.000 3.158 56 V HA 1.043 5.163 4.120 0.000 0.000 0.315 56 V C 0.843 176.945 176.094 0.014 0.000 1.148 56 V CA 0.413 62.714 62.300 0.002 0.000 1.042 56 V CB 1.270 33.092 31.823 -0.003 0.000 1.101 56 V HN 0.877 nan 8.190 nan 0.000 0.448 57 K N 0.105 120.516 120.400 0.018 0.000 2.334 57 K HA 0.709 5.029 4.320 0.000 0.000 0.195 57 K C 0.740 177.360 176.600 0.033 0.000 1.045 57 K CA 0.753 57.054 56.287 0.023 0.000 1.004 57 K CB 0.034 32.544 32.500 0.016 0.000 0.837 57 K HN 1.700 nan 8.250 nan 0.000 0.510 58 G N -1.293 107.532 108.800 0.042 0.000 2.766 58 G HA2 0.450 4.410 3.960 0.000 0.000 0.288 58 G HA3 0.450 4.410 3.960 0.000 0.000 0.288 58 G C 0.053 175.006 174.900 0.089 0.000 1.408 58 G CA -0.291 44.842 45.100 0.056 0.000 0.852 58 G HN 0.094 nan 8.290 nan 0.000 0.487 59 R N -0.427 120.134 120.500 0.102 0.000 2.075 59 R HA -0.063 4.277 4.340 0.000 0.000 0.232 59 R C 3.055 179.459 176.300 0.173 0.000 1.126 59 R CA 2.019 58.221 56.100 0.170 0.000 0.963 59 R CB -0.227 30.131 30.300 0.097 0.000 0.858 59 R HN 0.560 nan 8.270 nan 0.000 0.435 60 S N 0.824 116.584 115.700 0.100 0.000 2.368 60 S HA -0.226 4.244 4.470 0.000 0.000 0.225 60 S C 1.899 176.538 174.600 0.065 0.000 1.030 60 S CA 1.171 59.419 58.200 0.080 0.000 0.999 60 S CB -0.224 63.006 63.200 0.050 0.000 0.844 60 S HN 0.360 nan 8.310 nan 0.000 0.459 61 Q N 1.219 121.050 119.800 0.051 0.000 2.170 61 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 61 Q C 2.619 178.624 176.000 0.008 0.000 0.976 61 Q CA 1.346 57.164 55.803 0.026 0.000 0.858 61 Q CB -0.567 28.183 28.738 0.019 0.000 0.907 61 Q HN 0.786 nan 8.270 nan 0.000 0.433 62 A N 0.637 123.471 122.820 0.023 0.000 1.877 62 A HA -0.135 4.185 4.320 0.000 0.000 0.216 62 A C 2.380 179.880 177.584 -0.140 0.000 1.186 62 A CA 1.316 53.302 52.037 -0.085 0.000 0.620 62 A CB -0.752 18.195 19.000 -0.089 0.000 0.822 62 A HN 0.203 nan 8.150 nan 0.000 0.443 63 V N -0.346 119.584 119.914 0.028 0.000 2.287 63 V HA -0.245 3.875 4.120 0.000 0.000 0.248 63 V C 2.576 178.673 176.094 0.006 0.000 1.053 63 V CA 2.081 64.417 62.300 0.059 0.000 1.027 63 V CB -0.800 31.115 31.823 0.153 0.000 0.646 63 V HN 0.372 nan 8.190 nan 0.000 0.447 64 V N -0.272 119.647 119.914 0.009 0.000 2.343 64 V HA -0.188 3.932 4.120 0.000 0.000 0.247 64 V C 2.585 178.664 176.094 -0.024 0.000 1.051 64 V CA 1.788 64.087 62.300 -0.002 0.000 1.036 64 V CB -0.598 31.227 31.823 0.004 0.000 0.654 64 V HN 0.566 nan 8.190 nan 0.000 0.451 65 E N 0.093 120.266 120.200 -0.044 0.000 2.106 65 E HA -0.140 4.210 4.350 0.000 0.000 0.192 65 E C 2.221 178.778 176.600 -0.072 0.000 0.984 65 E CA 1.030 57.396 56.400 -0.056 0.000 0.806 65 E CB -0.294 29.366 29.700 -0.067 0.000 0.750 65 E HN 0.514 nan 8.360 nan 0.000 0.458 66 L N 0.537 121.696 121.223 -0.106 0.000 2.131 66 L HA -0.153 4.187 4.340 0.000 0.000 0.210 66 L C 2.555 179.393 176.870 -0.053 0.000 1.092 66 L CA 0.663 55.440 54.840 -0.105 0.000 0.759 66 L CB -0.377 41.581 42.059 -0.168 0.000 0.903 66 L HN 0.090 nan 8.230 nan 0.000 0.435 67 L N -0.805 120.398 121.223 -0.033 0.000 2.056 67 L HA -0.187 4.153 4.340 0.000 0.000 0.207 67 L C 2.832 179.692 176.870 -0.016 0.000 1.078 67 L CA 1.180 56.011 54.840 -0.014 0.000 0.749 67 L CB -0.419 41.638 42.059 -0.002 0.000 0.901 67 L HN 0.186 nan 8.230 nan 0.000 0.433 68 R N -0.250 120.238 120.500 -0.021 0.000 2.083 68 R HA -0.161 4.179 4.340 0.000 0.000 0.237 68 R C 2.204 178.492 176.300 -0.020 0.000 1.137 68 R CA 1.585 57.674 56.100 -0.018 0.000 0.951 68 R CB -0.288 30.000 30.300 -0.020 0.000 0.851 68 R HN 0.306 nan 8.270 nan 0.000 0.434 69 M N -0.736 118.848 119.600 -0.028 0.000 2.630 69 M HA 0.066 4.546 4.480 0.000 0.000 0.254 69 M C 0.921 177.207 176.300 -0.023 0.000 1.092 69 M CA 1.010 56.293 55.300 -0.028 0.000 1.087 69 M CB 0.577 33.154 32.600 -0.039 0.000 1.453 69 M HN 0.515 nan 8.290 nan 0.000 0.509 70 G N 0.493 109.282 108.800 -0.020 0.000 2.136 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 70 G C 0.467 175.358 174.900 -0.015 0.000 0.989 70 G CA 0.281 45.372 45.100 -0.014 0.000 0.682 70 G HN 0.570 nan 8.290 nan 0.000 0.522 71 E N -0.865 119.322 120.200 -0.023 0.000 2.472 71 E HA 0.314 4.664 4.350 0.000 0.000 0.196 71 E C 0.935 177.528 176.600 -0.011 0.000 1.033 71 E CA 0.239 56.625 56.400 -0.023 0.000 0.886 71 E CB 0.720 30.394 29.700 -0.044 0.000 0.944 71 E HN 0.523 nan 8.360 nan 0.000 0.492 72 L N 1.077 122.297 121.223 -0.005 0.000 2.371 72 L HA 0.385 4.725 4.340 0.000 0.000 0.262 72 L C -0.717 176.161 176.870 0.013 0.000 1.006 72 L CA -0.633 54.216 54.840 0.014 0.000 0.818 72 L CB 2.462 44.537 42.059 0.027 0.000 1.354 72 L HN -0.121 nan 8.230 nan 0.000 0.415 73 E N 2.383 122.594 120.200 0.019 0.000 2.288 73 E HA 0.609 4.959 4.350 0.000 0.000 0.268 73 E C -1.241 175.371 176.600 0.020 0.000 0.885 73 E CA -0.732 55.677 56.400 0.015 0.000 0.767 73 E CB 3.006 32.713 29.700 0.012 0.000 1.220 73 E HN 0.336 nan 8.360 nan 0.000 0.427 74 L N 0.000 121.233 121.223 0.017 0.000 2.949 74 L HA 0.000 4.340 4.340 0.000 0.000 0.249 74 L CA 0.000 54.850 54.840 0.017 0.000 0.813 74 L CB 0.000 42.069 42.059 0.016 0.000 0.961 74 L HN 0.000 nan 8.230 nan 0.000 0.502