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 2os5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMVRVATNLP DKDVPANFEE RLTDLLAESM NKPRNRIAIE VLAGQRITHG DATA SEQUENCE ASRNPVAVIK VESIGALSAD DNIRHTQKIT QFCQDTLKLP KDKVIITYFD DATA SEQUENCE LQPIHVGFNG TTVAAATM 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.265 177.300 -0.058 0.000 1.155 1 P CA 0.000 63.064 63.100 -0.059 0.000 0.800 1 P CB 0.000 31.659 31.700 -0.068 0.000 0.726 2 M N 1.087 120.669 119.600 -0.030 0.000 2.134 2 M HA 0.528 5.008 4.480 -0.000 0.000 0.310 2 M C -0.826 175.468 176.300 -0.010 0.000 0.966 2 M CA -0.501 54.782 55.300 -0.028 0.000 0.922 2 M CB 2.045 34.625 32.600 -0.032 0.000 1.537 2 M HN -0.005 nan 8.290 nan 0.000 0.424 3 V N 2.813 122.722 119.914 -0.009 0.000 2.555 3 V HA 0.660 4.780 4.120 -0.000 0.000 0.302 3 V C -0.377 175.730 176.094 0.021 0.000 1.038 3 V CA -0.782 61.522 62.300 0.007 0.000 0.887 3 V CB 2.181 34.004 31.823 -0.001 0.000 0.991 3 V HN 0.797 nan 8.190 nan 0.000 0.434 4 R N 3.004 123.519 120.500 0.025 0.000 2.476 4 R HA 0.735 5.075 4.340 -0.000 0.000 0.305 4 R C -1.943 174.385 176.300 0.047 0.000 0.965 4 R CA -0.396 55.722 56.100 0.029 0.000 0.867 4 R CB 2.005 32.308 30.300 0.005 0.000 1.176 4 R HN 0.554 nan 8.270 nan 0.000 0.447 5 V N 3.778 123.734 119.914 0.071 0.000 2.378 5 V HA 0.585 4.705 4.120 -0.000 0.000 0.288 5 V C -0.235 175.867 176.094 0.013 0.000 1.016 5 V CA -0.702 61.644 62.300 0.076 0.000 0.840 5 V CB 1.330 33.264 31.823 0.185 0.000 0.994 5 V HN 0.889 nan 8.190 nan 0.000 0.431 6 A N 3.581 126.399 122.820 -0.003 0.000 2.330 6 A HA 0.905 5.225 4.320 -0.000 0.000 0.327 6 A C -0.168 177.393 177.584 -0.037 0.000 1.155 6 A CA -0.508 51.515 52.037 -0.024 0.000 0.803 6 A CB 1.841 20.831 19.000 -0.017 0.000 1.208 6 A HN 0.729 nan 8.150 nan 0.000 0.477 7 T N 0.100 114.622 114.554 -0.053 0.000 2.900 7 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 7 T C 0.362 175.034 174.700 -0.046 0.000 1.142 7 T CA -0.293 61.773 62.100 -0.055 0.000 1.007 7 T CB 0.941 69.757 68.868 -0.085 0.000 1.156 7 T HN 0.737 nan 8.240 nan 0.000 0.490 8 N N 3.256 121.936 118.700 -0.032 0.000 2.412 8 N HA 0.110 4.850 4.740 -0.000 0.000 0.184 8 N C 0.530 176.021 175.510 -0.031 0.000 1.101 8 N CA 0.015 53.050 53.050 -0.025 0.000 0.881 8 N CB -0.534 37.947 38.487 -0.010 0.000 0.969 8 N HN 0.534 nan 8.380 nan 0.000 0.459 9 L N 1.603 122.800 121.223 -0.043 0.000 2.483 9 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 9 L C -1.769 175.068 176.870 -0.055 0.000 1.213 9 L CA -1.482 53.328 54.840 -0.050 0.000 0.843 9 L CB 0.104 42.122 42.059 -0.067 0.000 1.107 9 L HN 0.030 nan 8.230 nan 0.000 0.487 10 P HA -0.005 nan 4.420 nan 0.000 0.272 10 P C -0.159 177.106 177.300 -0.057 0.000 1.230 10 P CA -0.277 62.797 63.100 -0.044 0.000 0.788 10 P CB 0.799 32.480 31.700 -0.032 0.000 0.949 11 D N 1.425 121.794 120.400 -0.052 0.000 2.182 11 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 11 D C 1.846 178.114 176.300 -0.054 0.000 0.986 11 D CA 1.679 55.644 54.000 -0.059 0.000 0.847 11 D CB -0.123 40.651 40.800 -0.042 0.000 0.942 11 D HN 0.453 nan 8.370 nan 0.000 0.467 12 K N -0.439 119.938 120.400 -0.039 0.000 2.280 12 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 12 K C 0.725 177.303 176.600 -0.037 0.000 1.047 12 K CA 1.356 57.625 56.287 -0.030 0.000 0.942 12 K CB 0.061 32.548 32.500 -0.022 0.000 0.739 12 K HN 0.078 nan 8.250 nan 0.000 0.457 13 D N 1.017 121.386 120.400 -0.052 0.000 2.339 13 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 13 D C -0.332 175.914 176.300 -0.089 0.000 1.050 13 D CA 0.281 54.245 54.000 -0.059 0.000 0.856 13 D CB 0.554 41.319 40.800 -0.058 0.000 0.922 13 D HN -0.016 nan 8.370 nan 0.000 0.518 14 V N 3.929 123.773 119.914 -0.116 0.000 2.294 14 V HA 0.225 4.344 4.120 -0.000 0.000 0.272 14 V C -2.036 174.018 176.094 -0.066 0.000 1.027 14 V CA -1.619 60.568 62.300 -0.187 0.000 0.823 14 V CB 1.185 32.813 31.823 -0.325 0.000 1.030 14 V HN -0.065 nan 8.190 nan 0.000 0.457 15 P HA 0.093 nan 4.420 nan 0.000 0.268 15 P C 0.865 178.232 177.300 0.112 0.000 1.208 15 P CA -0.005 63.136 63.100 0.068 0.000 0.777 15 P CB 0.999 32.754 31.700 0.092 0.000 0.875 16 A N 3.237 126.105 122.820 0.081 0.000 1.978 16 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 16 A C 1.506 179.162 177.584 0.121 0.000 1.170 16 A CA 1.987 54.074 52.037 0.084 0.000 0.636 16 A CB -1.226 17.807 19.000 0.055 0.000 0.810 16 A HN 0.729 nan 8.150 nan 0.000 0.448 17 N N -1.246 117.533 118.700 0.132 0.000 2.383 17 N HA 0.019 4.759 4.740 -0.000 0.000 0.192 17 N C 0.900 176.535 175.510 0.209 0.000 1.141 17 N CA 0.234 53.366 53.050 0.137 0.000 0.851 17 N CB -0.849 37.697 38.487 0.098 0.000 0.976 17 N HN 0.402 nan 8.380 nan 0.000 0.465 18 F N 1.664 121.686 119.950 0.121 0.000 2.069 18 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 18 F C 1.827 177.756 175.800 0.215 0.000 1.113 18 F CA 1.783 59.916 58.000 0.222 0.000 1.214 18 F CB 0.029 39.115 39.000 0.144 0.000 0.978 18 F HN 0.013 nan 8.300 nan 0.000 0.474 19 E N 0.183 120.557 120.200 0.290 0.000 2.051 19 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 19 E C 1.977 178.567 176.600 -0.016 0.000 0.991 19 E CA 1.708 58.183 56.400 0.126 0.000 0.799 19 E CB -0.272 29.522 29.700 0.156 0.000 0.748 19 E HN 0.433 nan 8.360 nan 0.000 0.449 20 E N 0.428 120.639 120.200 0.019 0.000 2.058 20 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 20 E C 2.043 178.599 176.600 -0.073 0.000 0.997 20 E CA 1.216 57.607 56.400 -0.016 0.000 0.801 20 E CB -0.087 29.624 29.700 0.019 0.000 0.746 20 E HN 0.142 nan 8.360 nan 0.000 0.450 21 R N -0.203 120.263 120.500 -0.058 0.000 2.092 21 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 21 R C 2.246 178.266 176.300 -0.467 0.000 1.119 21 R CA 0.809 56.840 56.100 -0.115 0.000 0.970 21 R CB -0.376 30.012 30.300 0.146 0.000 0.864 21 R HN 0.114 nan 8.270 nan 0.000 0.440 22 L N 0.753 121.564 121.223 -0.687 0.000 2.093 22 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 22 L C 1.772 178.360 176.870 -0.469 0.000 1.085 22 L CA 1.900 56.189 54.840 -0.918 0.000 0.755 22 L CB -0.589 40.962 42.059 -0.848 0.000 0.904 22 L HN 0.083 nan 8.230 nan 0.000 0.435 23 T N -0.410 113.970 114.554 -0.290 0.000 2.684 23 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 23 T C 1.476 176.071 174.700 -0.175 0.000 1.036 23 T CA 1.644 63.633 62.100 -0.185 0.000 1.148 23 T CB -0.331 68.468 68.868 -0.115 0.000 0.863 23 T HN 0.383 nan 8.240 nan 0.000 0.436 24 D N 0.879 121.176 120.400 -0.172 0.000 2.117 24 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 24 D C 2.066 178.274 176.300 -0.154 0.000 0.987 24 D CA 0.576 54.496 54.000 -0.133 0.000 0.829 24 D CB -0.520 40.219 40.800 -0.102 0.000 0.961 24 D HN 0.170 nan 8.370 nan 0.000 0.460 25 L N 0.593 121.673 121.223 -0.238 0.000 2.012 25 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 25 L C 2.162 178.926 176.870 -0.178 0.000 1.073 25 L CA 1.470 56.171 54.840 -0.232 0.000 0.748 25 L CB -0.475 41.339 42.059 -0.410 0.000 0.891 25 L HN 0.012 nan 8.230 nan 0.000 0.431 26 L N -1.116 119.982 121.223 -0.209 0.000 2.179 26 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 26 L C 2.638 179.424 176.870 -0.139 0.000 1.096 26 L CA 0.798 55.531 54.840 -0.178 0.000 0.779 26 L CB -0.845 41.098 42.059 -0.193 0.000 0.922 26 L HN 0.346 nan 8.230 nan 0.000 0.443 27 A N 0.045 122.792 122.820 -0.121 0.000 1.883 27 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 27 A C 2.344 179.890 177.584 -0.064 0.000 1.186 27 A CA 2.038 54.022 52.037 -0.088 0.000 0.624 27 A CB -0.493 18.459 19.000 -0.079 0.000 0.822 27 A HN 0.445 nan 8.150 nan 0.000 0.444 28 E N -0.179 119.985 120.200 -0.060 0.000 2.046 28 E HA -0.146 4.203 4.350 -0.000 0.000 0.190 28 E C 2.269 178.863 176.600 -0.009 0.000 0.982 28 E CA 1.477 57.857 56.400 -0.033 0.000 0.800 28 E CB -0.387 29.294 29.700 -0.033 0.000 0.756 28 E HN 0.462 nan 8.360 nan 0.000 0.449 29 S N -0.356 115.342 115.700 -0.002 0.000 2.383 29 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 29 S C 1.968 176.652 174.600 0.141 0.000 1.026 29 S CA 1.264 59.516 58.200 0.086 0.000 0.981 29 S CB -0.097 63.198 63.200 0.158 0.000 0.818 29 S HN 0.311 nan 8.310 nan 0.000 0.472 30 M N 0.429 120.029 119.600 0.000 0.000 2.441 30 M HA 0.247 4.727 4.480 -0.000 0.000 0.244 30 M C 0.468 176.772 176.300 0.006 0.000 1.122 30 M CA 0.030 55.324 55.300 -0.011 0.000 1.041 30 M CB -0.292 32.184 32.600 -0.206 0.000 1.438 30 M HN 0.319 nan 8.290 nan 0.000 0.484 31 N N 2.061 120.759 118.700 -0.003 0.000 2.714 31 N HA -0.140 4.600 4.740 -0.000 0.000 0.253 31 N C -1.203 174.293 175.510 -0.024 0.000 1.024 31 N CA 0.342 53.386 53.050 -0.010 0.000 0.726 31 N CB -0.006 38.482 38.487 0.002 0.000 0.908 31 N HN 0.142 nan 8.380 nan 0.000 0.542 32 K N 0.352 120.726 120.400 -0.042 0.000 2.328 32 K HA 0.519 4.839 4.320 -0.000 0.000 0.246 32 K C -2.605 173.962 176.600 -0.055 0.000 0.955 32 K CA -1.668 54.587 56.287 -0.052 0.000 0.817 32 K CB 1.596 34.053 32.500 -0.071 0.000 1.208 32 K HN -0.041 nan 8.250 nan 0.000 0.432 33 P HA 0.268 nan 4.420 nan 0.000 0.271 33 P C 0.404 177.666 177.300 -0.064 0.000 1.216 33 P CA -0.219 62.850 63.100 -0.051 0.000 0.776 33 P CB 0.708 32.380 31.700 -0.046 0.000 0.881 34 R N 1.926 122.392 120.500 -0.056 0.000 2.117 34 R HA -0.170 4.169 4.340 -0.000 0.000 0.243 34 R C 1.456 177.719 176.300 -0.062 0.000 1.143 34 R CA 1.731 57.794 56.100 -0.061 0.000 0.968 34 R CB -0.532 29.738 30.300 -0.050 0.000 0.863 34 R HN 0.595 nan 8.270 nan 0.000 0.444 35 N N 0.063 118.731 118.700 -0.053 0.000 2.573 35 N HA -0.058 4.682 4.740 -0.000 0.000 0.187 35 N C 0.857 176.306 175.510 -0.103 0.000 1.107 35 N CA 0.131 53.151 53.050 -0.050 0.000 0.918 35 N CB 0.247 38.722 38.487 -0.019 0.000 0.966 35 N HN 0.031 nan 8.380 nan 0.000 0.448 36 R N 0.474 120.895 120.500 -0.131 0.000 2.427 36 R HA 0.277 4.616 4.340 -0.000 0.000 0.262 36 R C -0.326 175.866 176.300 -0.181 0.000 0.943 36 R CA -0.003 55.970 56.100 -0.211 0.000 1.081 36 R CB 0.293 30.485 30.300 -0.180 0.000 1.166 36 R HN 0.199 nan 8.270 nan 0.000 0.534 37 I N 0.995 121.487 120.570 -0.130 0.000 2.362 37 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 37 I C -0.183 175.886 176.117 -0.081 0.000 0.994 37 I CA -0.819 60.418 61.300 -0.105 0.000 1.158 37 I CB 1.913 39.854 38.000 -0.098 0.000 1.315 37 I HN -0.126 nan 8.210 nan 0.000 0.451 38 A N 7.882 130.661 122.820 -0.068 0.000 2.330 38 A HA 0.874 5.194 4.320 -0.000 0.000 0.327 38 A C -0.685 176.887 177.584 -0.020 0.000 1.155 38 A CA -0.483 51.532 52.037 -0.036 0.000 0.803 38 A CB 0.896 19.880 19.000 -0.027 0.000 1.208 38 A HN 0.683 nan 8.150 nan 0.000 0.477 39 I N 1.860 122.431 120.570 0.002 0.000 2.447 39 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 39 I C -0.407 175.742 176.117 0.053 0.000 1.023 39 I CA -0.198 61.120 61.300 0.031 0.000 1.083 39 I CB 2.035 40.059 38.000 0.040 0.000 1.245 39 I HN 0.711 nan 8.210 nan 0.000 0.434 40 E N 5.351 125.583 120.200 0.053 0.000 2.191 40 E HA 0.550 4.899 4.350 -0.000 0.000 0.278 40 E C -1.173 175.467 176.600 0.066 0.000 0.972 40 E CA -0.725 55.703 56.400 0.046 0.000 0.804 40 E CB 2.943 32.656 29.700 0.023 0.000 1.110 40 E HN 0.225 nan 8.360 nan 0.000 0.394 41 V N 4.317 124.261 119.914 0.051 0.000 2.444 41 V HA 0.283 4.403 4.120 -0.000 0.000 0.294 41 V C -0.897 175.187 176.094 -0.017 0.000 1.022 41 V CA -0.747 61.563 62.300 0.017 0.000 0.850 41 V CB 1.194 33.015 31.823 -0.002 0.000 0.992 41 V HN 0.486 nan 8.190 nan 0.000 0.426 42 L N 5.279 126.483 121.223 -0.032 0.000 2.366 42 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 42 L C 0.369 177.207 176.870 -0.053 0.000 1.010 42 L CA 0.193 55.013 54.840 -0.033 0.000 0.879 42 L CB 1.368 43.414 42.059 -0.021 0.000 1.228 42 L HN 0.733 nan 8.230 nan 0.000 0.439 43 A N 1.415 124.197 122.820 -0.062 0.000 2.261 43 A HA 0.795 5.115 4.320 -0.000 0.000 0.323 43 A C 1.104 178.658 177.584 -0.049 0.000 1.107 43 A CA -0.018 51.975 52.037 -0.072 0.000 0.883 43 A CB 0.680 19.622 19.000 -0.098 0.000 1.251 43 A HN 1.083 nan 8.150 nan 0.000 0.502 44 G N -0.835 107.938 108.800 -0.046 0.000 2.225 44 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.267 44 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.267 44 G C 0.210 175.095 174.900 -0.025 0.000 1.024 44 G CA 0.823 45.904 45.100 -0.032 0.000 0.784 44 G HN 0.987 nan 8.290 nan 0.000 0.507 45 Q N -0.554 119.231 119.800 -0.026 0.000 2.222 45 Q HA 0.511 4.851 4.340 -0.000 0.000 0.252 45 Q C 0.589 176.582 176.000 -0.013 0.000 0.926 45 Q CA -0.993 54.799 55.803 -0.019 0.000 0.899 45 Q CB 0.704 29.430 28.738 -0.020 0.000 1.250 45 Q HN 0.443 nan 8.270 nan 0.000 0.441 46 R N 3.126 123.621 120.500 -0.008 0.000 2.404 46 R HA 0.245 4.585 4.340 -0.000 0.000 0.315 46 R C -0.570 175.730 176.300 0.000 0.000 1.032 46 R CA 0.630 56.728 56.100 -0.003 0.000 0.992 46 R CB 0.041 30.340 30.300 -0.001 0.000 0.959 46 R HN 0.475 nan 8.270 nan 0.000 0.428 47 I N 1.638 122.211 120.570 0.005 0.000 2.692 47 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 47 I C -0.024 176.110 176.117 0.028 0.000 1.200 47 I CA -0.836 60.472 61.300 0.013 0.000 1.036 47 I CB 2.480 40.483 38.000 0.005 0.000 1.258 47 I HN 0.587 nan 8.210 nan 0.000 0.421 48 T N 0.368 114.948 114.554 0.043 0.000 2.932 48 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 48 T C -0.943 173.835 174.700 0.130 0.000 1.039 48 T CA -0.694 61.446 62.100 0.066 0.000 1.024 48 T CB 2.220 71.113 68.868 0.042 0.000 1.090 48 T HN 0.746 nan 8.240 nan 0.000 0.496 49 H N -0.636 118.434 119.070 0.001 0.000 3.096 49 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 49 H C 0.843 176.173 175.328 0.002 0.000 0.990 49 H CA -0.247 55.802 56.048 0.002 0.000 1.393 49 H CB 0.771 30.534 29.762 0.003 0.000 1.742 49 H HN 1.300 nan 8.280 nan 0.000 0.501 50 G N 3.290 112.024 108.800 -0.110 0.000 2.283 50 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.280 50 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.280 50 G C 0.984 175.843 174.900 -0.067 0.000 1.029 50 G CA 0.981 45.996 45.100 -0.141 0.000 0.840 50 G HN 1.806 nan 8.290 nan 0.000 0.505 51 A N -2.618 120.192 122.820 -0.017 0.000 3.396 51 A HA -0.086 4.234 4.320 -0.000 0.000 0.267 51 A C 1.398 178.979 177.584 -0.004 0.000 1.139 51 A CA 2.037 54.071 52.037 -0.004 0.000 1.115 51 A CB -1.867 17.127 19.000 -0.010 0.000 1.133 51 A HN 2.416 nan 8.150 nan 0.000 0.920 52 S N -0.931 114.763 115.700 -0.009 0.000 2.525 52 S HA 0.593 5.063 4.470 -0.000 0.000 0.278 52 S C 0.925 175.538 174.600 0.021 0.000 1.234 52 S CA -0.365 57.833 58.200 -0.002 0.000 1.058 52 S CB 0.673 63.862 63.200 -0.018 0.000 0.983 52 S HN 0.411 nan 8.310 nan 0.000 0.495 53 R N 2.601 123.110 120.500 0.015 0.000 2.335 53 R HA 0.146 4.486 4.340 -0.000 0.000 0.223 53 R C -0.107 176.204 176.300 0.018 0.000 0.940 53 R CA -0.238 55.872 56.100 0.018 0.000 1.086 53 R CB -0.213 30.092 30.300 0.009 0.000 1.073 53 R HN 0.554 nan 8.270 nan 0.000 0.504 54 N N 2.112 120.825 118.700 0.022 0.000 2.374 54 N HA 0.029 4.769 4.740 -0.000 0.000 0.241 54 N C -2.475 173.052 175.510 0.029 0.000 1.262 54 N CA -1.190 51.873 53.050 0.022 0.000 0.880 54 N CB 0.002 38.503 38.487 0.023 0.000 1.105 54 N HN -0.124 nan 8.380 nan 0.000 0.438 55 P HA -0.035 nan 4.420 nan 0.000 0.261 55 P C -0.457 176.857 177.300 0.024 0.000 1.173 55 P CA 0.442 63.549 63.100 0.011 0.000 0.760 55 P CB 0.551 32.252 31.700 0.001 0.000 0.783 56 V N 2.599 122.520 119.914 0.012 0.000 3.120 56 V HA 0.766 4.886 4.120 -0.000 0.000 0.303 56 V C -1.580 174.503 176.094 -0.018 0.000 1.238 56 V CA -0.809 61.495 62.300 0.007 0.000 1.008 56 V CB 2.379 34.214 31.823 0.020 0.000 1.064 56 V HN 0.563 nan 8.190 nan 0.000 0.434 57 A N 4.275 127.080 122.820 -0.026 0.000 2.355 57 A HA 0.881 5.201 4.320 -0.000 0.000 0.317 57 A C -1.323 176.236 177.584 -0.042 0.000 1.094 57 A CA -0.530 51.494 52.037 -0.022 0.000 0.764 57 A CB 1.856 20.865 19.000 0.015 0.000 1.230 57 A HN 1.086 nan 8.150 nan 0.000 0.448 58 V N 3.876 123.768 119.914 -0.037 0.000 2.409 58 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 58 V C -0.409 175.674 176.094 -0.018 0.000 1.020 58 V CA -0.127 62.146 62.300 -0.045 0.000 0.848 58 V CB 1.062 32.858 31.823 -0.045 0.000 0.990 58 V HN 0.746 nan 8.190 nan 0.000 0.430 59 I N 5.250 125.804 120.570 -0.027 0.000 2.509 59 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 59 I C -0.573 175.521 176.117 -0.038 0.000 1.020 59 I CA -0.902 60.389 61.300 -0.016 0.000 1.088 59 I CB 2.295 40.289 38.000 -0.011 0.000 1.267 59 I HN 0.375 nan 8.210 nan 0.000 0.430 60 K N 5.478 125.882 120.400 0.007 0.000 2.270 60 K HA 0.663 4.983 4.320 -0.000 0.000 0.255 60 K C -1.104 175.525 176.600 0.047 0.000 0.936 60 K CA -0.782 55.551 56.287 0.077 0.000 0.809 60 K CB 2.774 35.352 32.500 0.130 0.000 1.131 60 K HN 0.285 nan 8.250 nan 0.000 0.427 61 V N 2.743 122.696 119.914 0.065 0.000 2.409 61 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 61 V C -0.370 175.869 176.094 0.242 0.000 1.017 61 V CA -0.824 61.529 62.300 0.089 0.000 0.841 61 V CB 1.534 33.391 31.823 0.056 0.000 1.003 61 V HN 0.643 nan 8.190 nan 0.000 0.426 62 E N 2.380 122.682 120.200 0.170 0.000 2.191 62 E HA 0.783 5.133 4.350 -0.000 0.000 0.274 62 E C -0.574 176.088 176.600 0.103 0.000 0.948 62 E CA -0.411 56.094 56.400 0.175 0.000 0.802 62 E CB 2.228 31.962 29.700 0.057 0.000 1.137 62 E HN 0.593 nan 8.360 nan 0.000 0.397 63 S N 1.988 117.755 115.700 0.111 0.000 2.543 63 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 63 S C -1.368 173.269 174.600 0.061 0.000 1.149 63 S CA -0.719 57.514 58.200 0.055 0.000 0.866 63 S CB 0.663 63.887 63.200 0.039 0.000 1.111 63 S HN 0.459 nan 8.310 nan 0.000 0.457 64 I N 4.432 125.021 120.570 0.032 0.000 2.347 64 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 64 I C 1.261 177.394 176.117 0.026 0.000 1.090 64 I CA 0.905 62.225 61.300 0.034 0.000 1.314 64 I CB -0.236 37.776 38.000 0.020 0.000 1.423 64 I HN 1.046 nan 8.210 nan 0.000 0.503 65 G N 4.818 113.640 108.800 0.037 0.000 2.697 65 G HA2 0.000 3.960 3.960 -0.000 0.000 0.240 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.240 65 G C 0.550 175.470 174.900 0.034 0.000 1.346 65 G CA -0.219 44.899 45.100 0.030 0.000 0.887 65 G HN 1.806 nan 8.290 nan 0.000 0.569 66 A N -2.693 120.147 122.820 0.034 0.000 3.021 66 A HA -0.125 4.195 4.320 -0.000 0.000 0.257 66 A C 1.014 178.674 177.584 0.127 0.000 1.277 66 A CA 2.224 54.299 52.037 0.064 0.000 1.012 66 A CB -1.882 17.141 19.000 0.038 0.000 1.147 66 A HN 1.851 nan 8.150 nan 0.000 0.861 67 L N 1.088 122.345 121.223 0.056 0.000 3.255 67 L HA 0.248 4.588 4.340 -0.000 0.000 0.293 67 L C 1.074 177.904 176.870 -0.066 0.000 1.302 67 L CA 0.293 55.137 54.840 0.007 0.000 0.977 67 L CB 0.623 42.700 42.059 0.030 0.000 1.390 67 L HN 0.629 nan 8.230 nan 0.000 0.588 68 S N -0.404 115.255 115.700 -0.068 0.000 2.589 68 S HA 0.307 4.776 4.470 -0.000 0.000 0.265 68 S C 1.574 176.094 174.600 -0.134 0.000 1.342 68 S CA 0.131 58.282 58.200 -0.082 0.000 1.005 68 S CB 1.715 64.874 63.200 -0.068 0.000 0.909 68 S HN 0.293 nan 8.310 nan 0.000 0.555 69 A N 1.260 124.017 122.820 -0.105 0.000 1.908 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 69 A C 1.889 179.388 177.584 -0.142 0.000 1.181 69 A CA 1.882 53.850 52.037 -0.115 0.000 0.627 69 A CB -1.127 17.829 19.000 -0.073 0.000 0.818 69 A HN 0.915 nan 8.150 nan 0.000 0.445 70 D N 0.085 120.409 120.400 -0.127 0.000 2.117 70 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 70 D C 1.346 177.516 176.300 -0.217 0.000 0.982 70 D CA 1.374 55.292 54.000 -0.136 0.000 0.828 70 D CB -0.426 40.315 40.800 -0.099 0.000 0.967 70 D HN 0.396 nan 8.370 nan 0.000 0.464 71 D N 0.798 121.041 120.400 -0.262 0.000 2.123 71 D HA -0.123 4.516 4.640 -0.000 0.000 0.196 71 D C 1.625 177.438 176.300 -0.811 0.000 0.992 71 D CA 0.745 54.464 54.000 -0.469 0.000 0.833 71 D CB -0.342 40.264 40.800 -0.323 0.000 0.954 71 D HN 0.146 nan 8.370 nan 0.000 0.455 72 N N 0.422 118.782 118.700 -0.568 0.000 2.396 72 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 72 N C 2.020 177.322 175.510 -0.348 0.000 1.028 72 N CA 0.149 52.832 53.050 -0.612 0.000 0.893 72 N CB -0.062 38.041 38.487 -0.639 0.000 0.967 72 N HN 0.313 nan 8.380 nan 0.000 0.440 73 I N 0.793 121.212 120.570 -0.251 0.000 2.179 73 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 73 I C 2.630 178.671 176.117 -0.126 0.000 1.088 73 I CA 0.917 62.137 61.300 -0.133 0.000 1.357 73 I CB -0.147 37.792 38.000 -0.103 0.000 1.051 73 I HN 0.096 nan 8.210 nan 0.000 0.409 74 R N 0.634 121.007 120.500 -0.213 0.000 2.073 74 R HA -0.201 4.138 4.340 -0.000 0.000 0.234 74 R C 2.345 178.607 176.300 -0.064 0.000 1.134 74 R CA 1.987 57.994 56.100 -0.155 0.000 0.952 74 R CB -0.439 29.747 30.300 -0.190 0.000 0.850 74 R HN 0.474 nan 8.270 nan 0.000 0.433 75 H N -1.058 117.992 119.070 -0.034 0.000 2.387 75 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 75 H C 1.988 177.382 175.328 0.110 0.000 1.090 75 H CA 1.603 57.669 56.048 0.029 0.000 1.332 75 H CB -0.008 29.776 29.762 0.037 0.000 1.386 75 H HN 0.262 nan 8.280 nan 0.000 0.516 76 T N 0.773 115.455 114.554 0.214 0.000 2.777 76 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 76 T C 1.914 176.692 174.700 0.130 0.000 1.040 76 T CA 1.211 63.439 62.100 0.214 0.000 1.141 76 T CB -0.163 68.817 68.868 0.187 0.000 0.868 76 T HN 0.431 nan 8.240 nan 0.000 0.444 77 Q N 0.782 120.631 119.800 0.082 0.000 2.061 77 Q HA -0.111 4.228 4.340 -0.000 0.000 0.204 77 Q C 2.419 178.469 176.000 0.084 0.000 0.984 77 Q CA 1.395 57.237 55.803 0.065 0.000 0.846 77 Q CB -0.134 28.624 28.738 0.034 0.000 0.902 77 Q HN 0.478 nan 8.270 nan 0.000 0.421 78 K N 0.283 120.739 120.400 0.093 0.000 2.031 78 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 78 K C 2.070 178.746 176.600 0.126 0.000 1.049 78 K CA 1.011 57.355 56.287 0.095 0.000 0.939 78 K CB -0.062 32.481 32.500 0.073 0.000 0.717 78 K HN 0.156 nan 8.250 nan 0.000 0.438 79 I N 1.077 121.726 120.570 0.131 0.000 2.226 79 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 79 I C 2.173 178.409 176.117 0.199 0.000 1.100 79 I CA 1.277 62.668 61.300 0.152 0.000 1.374 79 I CB -0.474 37.608 38.000 0.136 0.000 1.057 79 I HN 0.188 nan 8.210 nan 0.000 0.413 80 T N -0.328 114.316 114.554 0.151 0.000 2.708 80 T HA -0.263 4.087 4.350 -0.000 0.000 0.266 80 T C 1.833 176.606 174.700 0.122 0.000 1.037 80 T CA 1.524 63.699 62.100 0.124 0.000 1.146 80 T CB -0.282 68.642 68.868 0.093 0.000 0.865 80 T HN 0.235 nan 8.240 nan 0.000 0.435 81 Q N 0.412 120.284 119.800 0.120 0.000 2.096 81 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 81 Q C 1.856 177.932 176.000 0.127 0.000 0.982 81 Q CA 1.515 57.380 55.803 0.104 0.000 0.850 81 Q CB -0.727 28.067 28.738 0.094 0.000 0.901 81 Q HN 0.551 nan 8.270 nan 0.000 0.422 82 F N -0.489 119.474 119.950 0.022 0.000 2.095 82 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 82 F C 2.025 177.861 175.800 0.060 0.000 1.104 82 F CA 1.579 59.584 58.000 0.009 0.000 1.232 82 F CB -0.604 38.367 39.000 -0.048 0.000 0.987 82 F HN 0.189 nan 8.300 nan 0.000 0.475 83 C N 0.345 119.715 119.300 0.117 0.000 2.440 83 C HA -0.153 4.307 4.460 -0.000 0.000 0.278 83 C C 2.680 177.670 174.990 0.000 0.000 1.295 83 C CA 1.051 60.117 59.018 0.081 0.000 1.738 83 C CB -1.249 26.593 27.740 0.169 0.000 1.987 83 C HN 0.556 nan 8.230 nan 0.000 0.492 84 Q N 0.727 120.534 119.800 0.012 0.000 2.050 84 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 84 Q C 1.707 177.683 176.000 -0.040 0.000 0.980 84 Q CA 1.613 57.415 55.803 -0.002 0.000 0.840 84 Q CB -0.230 28.519 28.738 0.018 0.000 0.898 84 Q HN 0.642 nan 8.270 nan 0.000 0.424 85 D N -0.175 120.180 120.400 -0.074 0.000 2.097 85 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 85 D C 2.129 178.342 176.300 -0.145 0.000 0.984 85 D CA 2.074 56.014 54.000 -0.101 0.000 0.826 85 D CB -0.296 40.442 40.800 -0.103 0.000 0.973 85 D HN 0.406 nan 8.370 nan 0.000 0.460 86 T N -1.762 112.641 114.554 -0.252 0.000 3.010 86 T HA 0.100 4.449 4.350 -0.000 0.000 0.252 86 T C 2.033 176.679 174.700 -0.090 0.000 1.047 86 T CA 0.223 62.197 62.100 -0.211 0.000 1.140 86 T CB -0.254 68.386 68.868 -0.380 0.000 0.885 86 T HN 0.075 nan 8.240 nan 0.000 0.464 87 L N -0.157 121.026 121.223 -0.068 0.000 2.616 87 L HA 0.360 4.700 4.340 -0.000 0.000 0.229 87 L C 0.296 177.144 176.870 -0.037 0.000 1.110 87 L CA -0.313 54.497 54.840 -0.050 0.000 0.884 87 L CB -0.022 42.013 42.059 -0.041 0.000 1.115 87 L HN 0.073 nan 8.230 nan 0.000 0.481 88 K N 0.320 120.700 120.400 -0.034 0.000 3.129 88 K HA -0.156 4.164 4.320 -0.000 0.000 0.273 88 K C -0.286 176.309 176.600 -0.008 0.000 1.123 88 K CA 0.729 57.003 56.287 -0.021 0.000 0.800 88 K CB -2.547 29.941 32.500 -0.021 0.000 1.238 88 K HN 0.324 nan 8.250 nan 0.000 0.492 89 L N 1.213 122.435 121.223 -0.002 0.000 2.371 89 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 89 L C -1.554 175.328 176.870 0.019 0.000 1.124 89 L CA -2.011 52.835 54.840 0.011 0.000 0.816 89 L CB 0.378 42.448 42.059 0.019 0.000 1.129 89 L HN -0.165 nan 8.230 nan 0.000 0.448 90 P HA 0.054 nan 4.420 nan 0.000 0.269 90 P C 0.079 177.402 177.300 0.038 0.000 1.215 90 P CA -0.244 62.874 63.100 0.029 0.000 0.780 90 P CB 0.599 32.319 31.700 0.033 0.000 0.898 91 K N 1.163 121.586 120.400 0.038 0.000 2.152 91 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 91 K C 0.912 177.542 176.600 0.050 0.000 1.048 91 K CA 1.766 58.079 56.287 0.044 0.000 0.933 91 K CB -0.312 32.212 32.500 0.040 0.000 0.721 91 K HN 0.634 nan 8.250 nan 0.000 0.447 92 D N -0.130 120.304 120.400 0.058 0.000 2.370 92 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 92 D C 0.339 176.711 176.300 0.120 0.000 1.143 92 D CA 0.234 54.284 54.000 0.083 0.000 0.834 92 D CB 0.356 41.204 40.800 0.081 0.000 0.944 92 D HN -0.116 nan 8.370 nan 0.000 0.504 93 K N 0.287 120.732 120.400 0.075 0.000 2.592 93 K HA 0.235 4.555 4.320 -0.000 0.000 0.203 93 K C -0.628 175.971 176.600 -0.002 0.000 1.070 93 K CA -0.380 55.944 56.287 0.062 0.000 1.062 93 K CB 2.057 34.602 32.500 0.074 0.000 0.814 93 K HN 0.012 nan 8.250 nan 0.000 0.502 94 V N 2.309 122.220 119.914 -0.004 0.000 2.409 94 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 94 V C -0.299 175.774 176.094 -0.035 0.000 1.017 94 V CA -0.742 61.554 62.300 -0.005 0.000 0.841 94 V CB 1.652 33.500 31.823 0.042 0.000 1.003 94 V HN 0.078 nan 8.190 nan 0.000 0.426 95 I N 6.115 126.637 120.570 -0.079 0.000 2.378 95 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 95 I C -0.608 175.455 176.117 -0.091 0.000 0.992 95 I CA -0.321 60.919 61.300 -0.100 0.000 1.154 95 I CB 1.802 39.697 38.000 -0.174 0.000 1.315 95 I HN 0.434 nan 8.210 nan 0.000 0.448 96 I N 5.035 125.538 120.570 -0.112 0.000 2.498 96 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 96 I C -0.564 175.360 176.117 -0.323 0.000 1.032 96 I CA -0.391 60.769 61.300 -0.233 0.000 1.073 96 I CB 2.312 40.134 38.000 -0.297 0.000 1.251 96 I HN 0.430 nan 8.210 nan 0.000 0.426 97 T N 4.531 118.871 114.554 -0.356 0.000 2.807 97 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 97 T C -0.946 173.426 174.700 -0.547 0.000 0.993 97 T CA -0.490 61.378 62.100 -0.387 0.000 0.970 97 T CB 0.769 69.487 68.868 -0.251 0.000 0.950 97 T HN 0.152 nan 8.240 nan 0.000 0.441 98 Y N 1.673 121.804 120.300 -0.282 0.000 2.342 98 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 98 Y C -0.366 175.274 175.900 -0.434 0.000 1.067 98 Y CA -1.298 56.691 58.100 -0.185 0.000 1.128 98 Y CB 0.921 39.341 38.460 -0.067 0.000 1.200 98 Y HN 0.553 nan 8.280 nan 0.000 0.464 99 F N 1.942 121.984 119.950 0.153 0.000 2.445 99 F HA 0.229 4.755 4.527 -0.000 0.000 0.348 99 F C -0.294 175.561 175.800 0.090 0.000 1.125 99 F CA -1.133 56.922 58.000 0.091 0.000 0.983 99 F CB 1.166 40.193 39.000 0.044 0.000 1.198 99 F HN 0.384 nan 8.300 nan 0.000 0.436 100 D N 5.100 125.622 120.400 0.203 0.000 2.380 100 D HA 0.343 4.983 4.640 -0.000 0.000 0.230 100 D C -0.586 175.802 176.300 0.146 0.000 1.154 100 D CA 0.042 54.127 54.000 0.143 0.000 0.859 100 D CB 0.632 41.485 40.800 0.087 0.000 1.045 100 D HN 0.415 nan 8.370 nan 0.000 0.495 101 L N 2.614 123.919 121.223 0.136 0.000 2.343 101 L HA 0.366 4.706 4.340 -0.000 0.000 0.275 101 L C 0.955 177.897 176.870 0.120 0.000 1.056 101 L CA -0.929 53.998 54.840 0.144 0.000 0.804 101 L CB 1.290 43.424 42.059 0.125 0.000 1.203 101 L HN 0.184 nan 8.230 nan 0.000 0.440 102 Q N 2.941 122.835 119.800 0.156 0.000 2.299 102 Q HA 0.179 4.519 4.340 -0.000 0.000 0.246 102 Q C -1.510 174.495 176.000 0.008 0.000 0.935 102 Q CA -1.699 54.135 55.803 0.052 0.000 0.887 102 Q CB 1.372 30.095 28.738 -0.025 0.000 1.223 102 Q HN 0.363 nan 8.270 nan 0.000 0.439 103 P HA -0.140 nan 4.420 nan 0.000 0.226 103 P C 0.952 178.225 177.300 -0.045 0.000 1.153 103 P CA 1.150 64.241 63.100 -0.014 0.000 0.777 103 P CB -0.134 31.559 31.700 -0.011 0.000 0.794 104 I N -3.940 116.543 120.570 -0.145 0.000 3.001 104 I HA -0.019 4.151 4.170 -0.000 0.000 0.268 104 I C 1.236 177.247 176.117 -0.177 0.000 1.267 104 I CA 0.961 62.144 61.300 -0.195 0.000 1.472 104 I CB -1.222 36.608 38.000 -0.283 0.000 1.089 104 I HN -0.070 nan 8.210 nan 0.000 0.468 105 H N 0.193 119.277 119.070 0.024 0.000 2.505 105 H HA 0.510 5.066 4.556 -0.000 0.000 0.286 105 H C -0.695 174.645 175.328 0.021 0.000 1.072 105 H CA -0.493 55.567 56.048 0.021 0.000 1.141 105 H CB 0.712 30.487 29.762 0.021 0.000 1.550 105 H HN 0.150 nan 8.280 nan 0.000 0.547 106 V N 0.995 120.979 119.914 0.116 0.000 2.531 106 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 106 V C 0.415 176.567 176.094 0.096 0.000 1.034 106 V CA -1.010 61.346 62.300 0.093 0.000 0.865 106 V CB 1.843 33.709 31.823 0.071 0.000 0.995 106 V HN 0.391 nan 8.190 nan 0.000 0.424 107 G N 3.117 111.979 108.800 0.104 0.000 2.372 107 G HA2 0.712 4.672 3.960 -0.000 0.000 0.323 107 G HA3 0.712 4.672 3.960 -0.000 0.000 0.323 107 G C -1.539 173.483 174.900 0.204 0.000 1.152 107 G CA -0.315 44.852 45.100 0.112 0.000 0.906 107 G HN 0.536 nan 8.290 nan 0.000 0.460 108 F N 2.312 122.264 119.950 0.003 0.000 2.650 108 F HA 0.457 4.984 4.527 0.000 0.000 0.310 108 F C 0.115 175.915 175.800 -0.000 0.000 1.112 108 F CA -1.054 56.946 58.000 0.001 0.000 0.986 108 F CB 1.999 41.000 39.000 0.001 0.000 1.285 108 F HN 0.548 nan 8.300 nan 0.000 0.440 109 N N 3.289 121.391 118.700 -0.996 0.000 2.725 109 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 109 N C 0.716 176.047 175.510 -0.297 0.000 1.103 109 N CA 2.181 54.796 53.050 -0.725 0.000 0.707 109 N CB -1.141 36.899 38.487 -0.746 0.000 1.043 109 N HN 1.885 nan 8.380 nan 0.000 0.553 110 G N -3.120 105.562 108.800 -0.196 0.000 2.179 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 110 G C 0.316 175.182 174.900 -0.057 0.000 0.977 110 G CA 1.267 46.306 45.100 -0.101 0.000 0.641 110 G HN 1.056 nan 8.290 nan 0.000 0.533 111 T N -0.846 113.682 114.554 -0.043 0.000 2.681 111 T HA 0.674 5.023 4.350 -0.000 0.000 0.296 111 T C 0.616 175.331 174.700 0.025 0.000 1.157 111 T CA 1.023 63.119 62.100 -0.008 0.000 1.025 111 T CB 1.019 69.881 68.868 -0.010 0.000 1.441 111 T HN 1.076 nan 8.240 nan 0.000 0.504 112 T N 0.291 114.862 114.554 0.029 0.000 2.860 112 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 112 T C 1.620 176.354 174.700 0.058 0.000 1.045 112 T CA -0.369 61.758 62.100 0.045 0.000 1.071 112 T CB 0.621 69.503 68.868 0.023 0.000 0.985 112 T HN 0.328 nan 8.240 nan 0.000 0.537 113 V N 2.061 122.018 119.914 0.072 0.000 2.332 113 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 113 V C 3.071 179.187 176.094 0.037 0.000 1.055 113 V CA 2.322 64.664 62.300 0.070 0.000 1.038 113 V CB -1.656 30.202 31.823 0.058 0.000 0.651 113 V HN 1.102 nan 8.190 nan 0.000 0.450 114 A N 0.121 122.949 122.820 0.015 0.000 1.908 114 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 114 A C 2.349 179.936 177.584 0.005 0.000 1.181 114 A CA 2.182 54.218 52.037 -0.001 0.000 0.627 114 A CB -0.790 18.197 19.000 -0.023 0.000 0.818 114 A HN 0.626 nan 8.150 nan 0.000 0.445 115 A N -1.044 121.781 122.820 0.008 0.000 2.172 115 A HA 0.351 4.671 4.320 -0.000 0.000 0.216 115 A C 2.018 179.609 177.584 0.012 0.000 1.154 115 A CA 1.543 53.585 52.037 0.007 0.000 0.701 115 A CB -0.510 18.493 19.000 0.005 0.000 0.789 115 A HN 1.074 nan 8.150 nan 0.000 0.465 116 A N -1.887 120.947 122.820 0.023 0.000 2.348 116 A HA 0.408 4.728 4.320 -0.000 0.000 0.224 116 A C 1.121 178.720 177.584 0.026 0.000 1.227 116 A CA 0.926 52.980 52.037 0.028 0.000 0.885 116 A CB -0.093 18.937 19.000 0.051 0.000 0.933 116 A HN 0.351 nan 8.150 nan 0.000 0.506 117 T N -1.000 113.566 114.554 0.020 0.000 2.870 117 T HA 0.578 4.927 4.350 -0.000 0.000 0.277 117 T C 0.546 175.251 174.700 0.008 0.000 1.000 117 T CA -0.673 61.436 62.100 0.015 0.000 0.982 117 T CB 0.427 69.304 68.868 0.014 0.000 1.249 117 T HN 0.257 nan 8.240 nan 0.000 0.589 118 M N 0.000 119.604 119.600 0.006 0.000 2.572 118 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 118 M CA 0.000 55.302 55.300 0.003 0.000 0.988 118 M CB 0.000 32.602 32.600 0.003 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411