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 2cht_1_C DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPDL 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.309 176.300 0.014 0.000 1.140 2 M CA 0.000 55.307 55.300 0.013 0.000 0.988 2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 3 I N -0.035 120.544 120.570 0.016 0.000 2.359 3 I HA 0.483 nan 4.170 nan 0.000 0.294 3 I C -1.168 174.965 176.117 0.025 0.000 0.987 3 I CA -0.369 60.943 61.300 0.018 0.000 1.225 3 I CB 1.213 39.222 38.000 0.015 0.000 1.366 3 I HN -0.036 8.184 8.210 0.016 0.000 0.466 4 R N 5.811 126.330 120.500 0.031 0.000 2.854 4 R HA 0.522 nan 4.340 nan 0.000 0.271 4 R C -1.292 175.040 176.300 0.054 0.000 0.994 4 R CA -2.379 53.747 56.100 0.043 0.000 0.945 4 R CB 4.611 34.935 30.300 0.041 0.000 1.194 4 R HN 0.915 9.203 8.270 0.029 0.000 0.476 5 G N -0.218 108.628 108.800 0.077 0.000 2.338 5 G HA2 0.635 nan 3.960 nan 0.000 0.298 5 G HA3 0.635 nan 3.960 nan 0.000 0.298 5 G C -2.064 172.926 174.900 0.151 0.000 1.140 5 G CA -0.949 44.208 45.100 0.095 0.000 0.860 5 G HN 0.371 8.711 8.290 0.083 0.000 0.470 6 I N 2.707 123.347 120.570 0.116 0.000 2.562 6 I HA 0.278 nan 4.170 nan 0.000 0.301 6 I C -1.496 174.729 176.117 0.180 0.000 1.003 6 I CA -0.788 60.580 61.300 0.114 0.000 1.127 6 I CB 3.183 41.178 38.000 -0.009 0.000 1.304 6 I HN 0.535 8.689 8.210 0.086 0.107 0.446 7 R N 3.001 123.690 120.500 0.315 0.000 2.686 7 R HA 0.826 nan 4.340 nan 0.000 0.286 7 R C -1.233 175.004 176.300 -0.105 0.000 0.969 7 R CA -1.877 54.283 56.100 0.100 0.000 0.898 7 R CB 4.256 34.595 30.300 0.066 0.000 1.183 7 R HN 0.348 8.849 8.270 0.385 0.000 0.456 8 G N -1.087 107.564 108.800 -0.248 0.000 2.672 8 G HA2 0.877 nan 3.960 nan 0.000 0.292 8 G HA3 0.877 nan 3.960 nan 0.000 0.292 8 G C -3.049 171.593 174.900 -0.429 0.000 1.375 8 G CA -0.839 44.024 45.100 -0.395 0.000 0.890 8 G HN 0.241 8.427 8.290 -0.174 0.000 0.476 9 A N -1.613 120.954 122.820 -0.422 0.000 2.594 9 A HA 0.887 nan 4.320 nan 0.000 0.296 9 A C -2.655 174.884 177.584 -0.075 0.000 1.061 9 A CA -0.182 51.750 52.037 -0.176 0.000 0.689 9 A CB 2.962 21.938 19.000 -0.041 0.000 1.280 9 A HN -0.219 7.661 8.150 -0.449 0.000 0.406 10 T N -0.391 114.147 114.554 -0.028 0.000 2.731 10 T HA 0.615 nan 4.350 nan 0.000 0.300 10 T C -2.513 172.188 174.700 0.001 0.000 1.283 10 T CA -1.342 60.753 62.100 -0.008 0.000 1.005 10 T CB 2.718 71.568 68.868 -0.030 0.000 1.420 10 T HN 0.539 8.764 8.240 -0.024 0.000 0.503 11 T N -2.840 111.714 114.554 -0.000 0.000 2.933 11 T HA 0.736 nan 4.350 nan 0.000 0.305 11 T C -1.090 173.604 174.700 -0.009 0.000 1.092 11 T CA -1.723 60.375 62.100 -0.002 0.000 1.008 11 T CB 2.884 71.755 68.868 0.006 0.000 1.102 11 T HN -0.195 8.044 8.240 -0.002 0.000 0.469 12 V N -4.521 115.384 119.914 -0.015 0.000 2.834 12 V HA 0.553 nan 4.120 nan 0.000 0.313 12 V C -0.687 175.399 176.094 -0.013 0.000 1.060 12 V CA -2.796 59.494 62.300 -0.016 0.000 0.989 12 V CB 1.576 33.386 31.823 -0.021 0.000 1.041 12 V HN 0.481 8.660 8.190 -0.017 0.000 0.459 13 E N 4.122 124.315 120.200 -0.010 0.000 2.170 13 E HA -0.054 nan 4.350 nan 0.000 0.191 13 E C -0.215 176.380 176.600 -0.008 0.000 0.981 13 E CA 1.355 57.750 56.400 -0.008 0.000 0.830 13 E CB 1.126 30.822 29.700 -0.006 0.000 0.775 13 E HN 0.281 8.895 8.360 -0.011 -0.260 0.470 14 R N -2.888 117.606 120.500 -0.010 0.000 2.771 14 R HA 0.172 nan 4.340 nan 0.000 0.274 14 R C -1.895 174.397 176.300 -0.013 0.000 0.987 14 R CA -1.530 54.565 56.100 -0.009 0.000 0.908 14 R CB 2.801 33.097 30.300 -0.007 0.000 1.213 14 R HN -0.833 7.593 8.270 -0.012 -0.163 0.468 15 D N 1.900 122.294 120.400 -0.011 0.000 2.688 15 D HA -0.046 nan 4.640 nan 0.000 0.228 15 D C -1.423 174.871 176.300 -0.011 0.000 1.116 15 D CA -0.086 53.905 54.000 -0.016 0.000 1.023 15 D CB -1.108 39.690 40.800 -0.004 0.000 1.100 15 D HN 0.183 8.549 8.370 -0.005 0.000 0.487 16 T N 1.812 116.358 114.554 -0.013 0.000 2.887 16 T HA 0.273 nan 4.350 nan 0.000 0.288 16 T C 0.025 174.717 174.700 -0.013 0.000 1.021 16 T CA -1.750 60.344 62.100 -0.010 0.000 1.000 16 T CB 2.543 71.407 68.868 -0.007 0.000 1.034 16 T HN -0.524 7.664 8.240 -0.016 0.042 0.467 17 E N 5.758 125.952 120.200 -0.011 0.000 2.085 17 E HA -0.403 nan 4.350 nan 0.000 0.194 17 E C 0.875 177.471 176.600 -0.007 0.000 0.994 17 E CA 4.125 60.520 56.400 -0.008 0.000 0.801 17 E CB -0.022 29.676 29.700 -0.003 0.000 0.743 17 E HN 0.704 9.058 8.360 -0.009 0.000 0.453 18 E N -3.009 117.187 120.200 -0.007 0.000 2.209 18 E HA -0.266 nan 4.350 nan 0.000 0.196 18 E C 2.426 179.020 176.600 -0.011 0.000 0.993 18 E CA 2.454 58.850 56.400 -0.008 0.000 0.819 18 E CB -0.590 29.106 29.700 -0.007 0.000 0.745 18 E HN 0.343 8.699 8.360 -0.006 0.000 0.477 19 E N -0.141 120.052 120.200 -0.012 0.000 2.099 19 E HA -0.095 nan 4.350 nan 0.000 0.191 19 E C 2.166 178.755 176.600 -0.018 0.000 0.962 19 E CA 1.789 58.180 56.400 -0.015 0.000 0.826 19 E CB 0.729 30.421 29.700 -0.015 0.000 0.788 19 E HN -0.575 7.605 8.360 -0.012 0.173 0.461 20 I N 1.090 121.648 120.570 -0.019 0.000 2.151 20 I HA -0.526 nan 4.170 nan 0.000 0.243 20 I C 2.158 178.265 176.117 -0.017 0.000 1.080 20 I CA 4.668 65.956 61.300 -0.021 0.000 1.339 20 I CB -0.071 37.915 38.000 -0.024 0.000 1.039 20 I HN -0.097 8.102 8.210 -0.019 0.000 0.409 21 L N -3.399 117.817 121.223 -0.012 0.000 2.141 21 L HA -0.382 nan 4.340 nan 0.000 0.209 21 L C 2.059 178.914 176.870 -0.025 0.000 1.094 21 L CA 2.998 57.830 54.840 -0.013 0.000 0.763 21 L CB -0.909 41.147 42.059 -0.006 0.000 0.908 21 L HN -0.071 8.153 8.230 -0.010 0.000 0.437 22 Q N -0.326 119.460 119.800 -0.024 0.000 2.083 22 Q HA -0.300 nan 4.340 nan 0.000 0.198 22 Q C 2.493 178.473 176.000 -0.034 0.000 0.969 22 Q CA 3.377 59.163 55.803 -0.028 0.000 0.838 22 Q CB -0.126 28.598 28.738 -0.022 0.000 0.900 22 Q HN -0.539 7.638 8.270 -0.019 0.082 0.436 23 K N -1.023 119.359 120.400 -0.031 0.000 2.097 23 K HA -0.228 nan 4.320 nan 0.000 0.205 23 K C 2.533 179.107 176.600 -0.044 0.000 1.050 23 K CA 2.876 59.143 56.287 -0.033 0.000 0.938 23 K CB -0.294 32.190 32.500 -0.027 0.000 0.718 23 K HN 0.206 8.440 8.250 -0.026 0.000 0.442 24 T N 2.774 117.301 114.554 -0.044 0.000 2.821 24 T HA -0.216 nan 4.350 nan 0.000 0.267 24 T C 1.674 176.326 174.700 -0.081 0.000 1.046 24 T CA 4.910 66.976 62.100 -0.056 0.000 1.139 24 T CB -0.653 68.191 68.868 -0.040 0.000 0.871 24 T HN -0.130 8.089 8.240 -0.036 0.000 0.454 25 K N 1.455 121.807 120.400 -0.080 0.000 2.026 25 K HA -0.453 nan 4.320 nan 0.000 0.208 25 K C 1.692 178.224 176.600 -0.112 0.000 1.048 25 K CA 3.669 59.892 56.287 -0.107 0.000 0.929 25 K CB -0.241 32.209 32.500 -0.084 0.000 0.713 25 K HN -0.223 7.990 8.250 -0.062 0.000 0.439 26 Q N -0.979 118.772 119.800 -0.081 0.000 2.077 26 Q HA -0.356 nan 4.340 nan 0.000 0.206 26 Q C 2.605 178.557 176.000 -0.080 0.000 0.989 26 Q CA 3.239 59.000 55.803 -0.071 0.000 0.853 26 Q CB -0.067 28.641 28.738 -0.050 0.000 0.907 26 Q HN -0.608 7.621 8.270 -0.067 0.000 0.418 27 L N -0.458 120.716 121.223 -0.082 0.000 2.046 27 L HA -0.269 nan 4.340 nan 0.000 0.208 27 L C 1.539 178.338 176.870 -0.118 0.000 1.077 27 L CA 3.107 57.893 54.840 -0.091 0.000 0.747 27 L CB -0.224 41.782 42.059 -0.088 0.000 0.896 27 L HN -0.307 7.877 8.230 -0.075 0.000 0.432 28 L N -2.245 118.887 121.223 -0.152 0.000 2.093 28 L HA -0.499 nan 4.340 nan 0.000 0.208 28 L C 2.062 178.791 176.870 -0.234 0.000 1.085 28 L CA 3.372 58.080 54.840 -0.219 0.000 0.755 28 L CB -0.617 41.258 42.059 -0.305 0.000 0.904 28 L HN -0.141 8.002 8.230 -0.144 0.000 0.435 29 E N -0.264 119.817 120.200 -0.197 0.000 2.038 29 E HA -0.462 nan 4.350 nan 0.000 0.195 29 E C 2.277 178.818 176.600 -0.099 0.000 1.000 29 E CA 3.584 59.891 56.400 -0.155 0.000 0.803 29 E CB -0.348 29.282 29.700 -0.117 0.000 0.750 29 E HN 0.137 8.390 8.360 -0.179 0.000 0.448 30 K N -0.647 119.704 120.400 -0.082 0.000 2.032 30 K HA -0.260 nan 4.320 nan 0.000 0.209 30 K C 2.330 178.895 176.600 -0.059 0.000 1.048 30 K CA 2.523 58.776 56.287 -0.057 0.000 0.927 30 K CB -0.548 31.922 32.500 -0.051 0.000 0.712 30 K HN -0.599 7.598 8.250 -0.088 0.000 0.441 31 I N -0.734 119.791 120.570 -0.075 0.000 2.127 31 I HA -0.535 nan 4.170 nan 0.000 0.241 31 I C 2.052 178.148 176.117 -0.035 0.000 1.075 31 I CA 4.134 65.394 61.300 -0.066 0.000 1.334 31 I CB -0.066 37.889 38.000 -0.074 0.000 1.040 31 I HN -0.674 7.481 8.210 -0.092 0.000 0.405 32 I N -1.115 119.435 120.570 -0.033 0.000 2.208 32 I HA -0.658 nan 4.170 nan 0.000 0.245 32 I C 2.228 178.388 176.117 0.072 0.000 1.097 32 I CA 4.340 65.670 61.300 0.049 0.000 1.363 32 I CB -0.415 37.592 38.000 0.012 0.000 1.051 32 I HN -0.035 8.121 8.210 -0.091 0.000 0.413 33 E N 0.156 120.375 120.200 0.031 0.000 2.007 33 E HA -0.360 nan 4.350 nan 0.000 0.194 33 E C 2.999 179.614 176.600 0.025 0.000 0.999 33 E CA 3.408 59.840 56.400 0.054 0.000 0.811 33 E CB -0.131 29.579 29.700 0.016 0.000 0.762 33 E HN -0.000 8.340 8.360 -0.008 0.014 0.450 34 E N -2.110 118.066 120.200 -0.040 0.000 2.160 34 E HA -0.255 nan 4.350 nan 0.000 0.195 34 E C 1.947 178.436 176.600 -0.185 0.000 0.991 34 E CA 2.428 58.767 56.400 -0.103 0.000 0.810 34 E CB -0.304 29.348 29.700 -0.079 0.000 0.742 34 E HN 0.071 8.411 8.360 -0.032 0.000 0.466 35 N N -4.497 114.130 118.700 -0.121 0.000 2.205 35 N HA 0.176 nan 4.740 nan 0.000 0.201 35 N C -0.883 174.613 175.510 -0.022 0.000 1.128 35 N CA -0.346 52.633 53.050 -0.118 0.000 0.867 35 N CB 1.391 39.842 38.487 -0.060 0.000 0.996 35 N HN -0.466 7.855 8.380 -0.058 0.024 0.503 36 H N -3.411 115.674 119.070 0.024 0.000 2.820 36 H HA -0.393 nan 4.556 nan 0.000 0.295 36 H C -0.852 174.511 175.328 0.060 0.000 1.187 36 H CA 0.483 56.553 56.048 0.037 0.000 1.144 36 H CB -2.361 27.415 29.762 0.024 0.000 1.354 36 H HN -0.248 7.930 8.280 0.044 0.128 0.395 37 T N 0.674 115.342 114.554 0.190 0.000 2.853 37 T HA -0.120 nan 4.350 nan 0.000 0.298 37 T C -0.388 174.437 174.700 0.208 0.000 0.978 37 T CA 1.355 63.568 62.100 0.187 0.000 1.152 37 T CB 0.159 69.167 68.868 0.234 0.000 0.914 37 T HN -0.421 7.814 8.240 0.163 0.103 0.539 38 K N 6.496 126.956 120.400 0.100 0.000 2.143 38 K HA 0.439 nan 4.320 nan 0.000 0.272 38 K C 0.352 176.857 176.600 -0.159 0.000 1.001 38 K CA -3.033 53.267 56.287 0.021 0.000 0.915 38 K CB 0.148 32.636 32.500 -0.020 0.000 1.047 38 K HN -0.014 8.279 8.250 0.070 0.000 0.458 39 P HA -0.254 nan 4.420 nan 0.000 0.216 39 P C 0.915 177.916 177.300 -0.498 0.000 1.153 39 P CA 2.601 65.099 63.100 -1.004 0.000 0.858 39 P CB -0.036 30.914 31.700 -1.250 0.000 0.789 40 E N -3.018 117.021 120.200 -0.268 0.000 2.511 40 E HA -0.153 nan 4.350 nan 0.000 0.196 40 E C 0.265 176.796 176.600 -0.116 0.000 1.066 40 E CA 1.659 57.964 56.400 -0.158 0.000 0.871 40 E CB -1.741 27.898 29.700 -0.101 0.000 0.863 40 E HN 0.445 8.666 8.360 -0.231 0.000 0.520 41 D N -0.391 119.940 120.400 -0.115 0.000 2.346 41 D HA 0.124 nan 4.640 nan 0.000 0.206 41 D C -0.847 175.423 176.300 -0.049 0.000 1.001 41 D CA 0.670 54.636 54.000 -0.058 0.000 0.871 41 D CB 1.230 42.017 40.800 -0.022 0.000 0.943 41 D HN -0.060 8.014 8.370 -0.159 0.200 0.518 42 V N 1.085 120.943 119.914 -0.094 0.000 2.572 42 V HA -0.041 nan 4.120 nan 0.000 0.291 42 V C 0.705 176.776 176.094 -0.037 0.000 1.039 42 V CA 1.591 63.863 62.300 -0.048 0.000 1.055 42 V CB 0.091 31.859 31.823 -0.092 0.000 0.969 42 V HN -0.549 7.367 8.190 -0.174 0.170 0.482 43 V N 7.569 127.482 119.914 -0.002 0.000 2.599 43 V HA -0.028 nan 4.120 nan 0.000 0.245 43 V C -0.250 175.849 176.094 0.009 0.000 1.046 43 V CA 2.082 64.382 62.300 0.000 0.000 1.065 43 V CB 0.519 32.347 31.823 0.010 0.000 0.703 43 V HN 0.947 9.041 8.190 0.016 0.106 0.464 44 Q N -7.515 112.301 119.800 0.027 0.000 3.107 44 Q HA 0.224 nan 4.340 nan 0.000 0.319 44 Q C -2.650 173.387 176.000 0.062 0.000 0.868 44 Q CA -0.324 55.502 55.803 0.039 0.000 0.825 44 Q CB 2.352 31.107 28.738 0.028 0.000 1.553 44 Q HN -0.784 7.507 8.270 0.036 0.000 0.489 45 M N -0.673 118.965 119.600 0.064 0.000 2.465 45 M HA 0.671 nan 4.480 nan 0.000 0.284 45 M C -2.480 173.849 176.300 0.048 0.000 1.212 45 M CA -0.164 55.178 55.300 0.071 0.000 0.910 45 M CB 4.383 37.048 32.600 0.107 0.000 1.725 45 M HN 0.051 8.373 8.290 0.054 0.000 0.477 46 L N 1.578 122.825 121.223 0.040 0.000 2.381 46 L HA 0.836 nan 4.340 nan 0.000 0.268 46 L C -1.950 174.937 176.870 0.029 0.000 0.997 46 L CA -1.039 53.820 54.840 0.032 0.000 0.818 46 L CB 3.389 45.465 42.059 0.028 0.000 1.310 46 L HN 0.391 8.645 8.230 0.041 0.000 0.416 47 L N 1.347 122.589 121.223 0.031 0.000 2.386 47 L HA 0.688 nan 4.340 nan 0.000 0.271 47 L C -1.972 174.920 176.870 0.035 0.000 0.993 47 L CA -0.794 54.063 54.840 0.027 0.000 0.819 47 L CB 3.712 45.791 42.059 0.032 0.000 1.294 47 L HN 0.365 8.617 8.230 0.036 0.000 0.414 48 S N 1.818 117.532 115.700 0.023 0.000 2.600 48 S HA 0.868 nan 4.470 nan 0.000 0.300 48 S C -1.865 172.740 174.600 0.010 0.000 1.087 48 S CA -2.237 55.977 58.200 0.024 0.000 0.965 48 S CB 3.112 66.323 63.200 0.019 0.000 1.089 48 S HN 0.413 8.730 8.310 0.012 0.000 0.496 49 A N -0.767 122.053 122.820 0.000 0.000 2.449 49 A HA 0.741 nan 4.320 nan 0.000 0.302 49 A C -1.207 176.353 177.584 -0.040 0.000 1.048 49 A CA -1.177 50.844 52.037 -0.027 0.000 0.708 49 A CB 3.042 22.012 19.000 -0.049 0.000 1.274 49 A HN -0.001 8.153 8.150 0.007 0.000 0.410 50 T N -0.598 113.928 114.554 -0.047 0.000 2.903 50 T HA 0.124 nan 4.350 nan 0.000 0.314 50 T C 0.072 174.718 174.700 -0.090 0.000 1.078 50 T CA -1.729 60.342 62.100 -0.048 0.000 1.114 50 T CB -1.236 67.609 68.868 -0.038 0.000 0.987 50 T HN 0.178 8.393 8.240 -0.042 0.000 0.548 51 P HA -0.055 nan 4.420 nan 0.000 0.250 51 P C -1.449 175.742 177.300 -0.180 0.000 1.239 51 P CA 0.958 64.005 63.100 -0.089 0.000 0.756 51 P CB -0.552 31.149 31.700 0.002 0.000 1.013 52 D N -3.152 117.121 120.400 -0.212 0.000 2.462 52 D HA -0.011 nan 4.640 nan 0.000 0.221 52 D C -0.774 175.351 176.300 -0.291 0.000 1.173 52 D CA -1.007 52.891 54.000 -0.170 0.000 0.831 52 D CB -0.093 40.675 40.800 -0.055 0.000 1.001 52 D HN -0.116 8.023 8.370 -0.176 0.125 0.499 53 L N -0.241 120.668 121.223 -0.524 0.000 2.406 53 L HA 0.255 nan 4.340 nan 0.000 0.272 53 L C -0.777 175.765 176.870 -0.545 0.000 0.980 53 L CA -0.512 54.113 54.840 -0.360 0.000 0.831 53 L CB 2.360 44.298 42.059 -0.202 0.000 1.253 53 L HN -0.693 7.081 8.230 -0.643 0.070 0.406 54 H N 3.567 122.583 119.070 -0.091 0.000 3.480 54 H HA 0.124 nan 4.556 nan 0.000 0.257 54 H C 0.258 175.503 175.328 -0.138 0.000 1.196 54 H CA 0.088 56.057 56.048 -0.132 0.000 1.100 54 H CB 1.245 30.947 29.762 -0.100 0.000 1.683 54 H HN 0.269 8.973 8.280 -0.079 -0.473 0.702 55 A N 0.973 123.776 122.820 -0.028 0.000 1.897 55 A HA -0.130 nan 4.320 nan 0.000 0.215 55 A C -1.163 176.380 177.584 -0.069 0.000 1.181 55 A CA 1.913 53.929 52.037 -0.034 0.000 0.620 55 A CB 0.855 19.840 19.000 -0.025 0.000 0.821 55 A HN -0.318 8.021 8.150 -0.050 -0.218 0.443 56 V N -4.699 115.153 119.914 -0.104 0.000 3.242 56 V HA 0.225 nan 4.120 nan 0.000 0.298 56 V C -2.048 173.971 176.094 -0.126 0.000 1.352 56 V CA -1.572 60.670 62.300 -0.096 0.000 1.052 56 V CB 2.872 34.690 31.823 -0.008 0.000 1.101 56 V HN -0.515 7.607 8.190 -0.112 0.000 0.446 57 F N 3.693 123.645 119.950 0.004 0.000 2.445 57 F HA 0.407 nan 4.527 nan 0.000 0.359 57 F C -0.951 174.845 175.800 -0.008 0.000 1.101 57 F CA -1.899 56.101 58.000 -0.000 0.000 1.177 57 F CB 0.258 39.261 39.000 0.006 0.000 1.110 57 F HN 0.132 8.525 8.300 0.155 0.000 0.522 58 P HA -0.211 nan 4.420 nan 0.000 0.222 58 P C -0.034 177.307 177.300 0.068 0.000 1.147 58 P CA 1.690 64.834 63.100 0.074 0.000 0.790 58 P CB -0.133 31.591 31.700 0.040 0.000 0.780 59 A N -2.098 120.778 122.820 0.093 0.000 2.024 59 A HA -0.273 nan 4.320 nan 0.000 0.220 59 A C 1.898 179.505 177.584 0.039 0.000 1.164 59 A CA 2.792 54.859 52.037 0.049 0.000 0.643 59 A CB -0.891 18.120 19.000 0.019 0.000 0.806 59 A HN -0.112 8.095 8.150 0.143 0.028 0.451 60 K N -1.044 119.394 120.400 0.063 0.000 2.209 60 K HA -0.272 nan 4.320 nan 0.000 0.204 60 K C 2.007 178.619 176.600 0.020 0.000 1.048 60 K CA 2.461 58.775 56.287 0.046 0.000 0.940 60 K CB -0.123 32.422 32.500 0.075 0.000 0.729 60 K HN -0.484 7.806 8.250 0.108 0.025 0.451 61 A N -1.116 121.708 122.820 0.007 0.000 2.067 61 A HA -0.112 nan 4.320 nan 0.000 0.219 61 A C 2.288 179.844 177.584 -0.047 0.000 1.158 61 A CA 2.631 54.654 52.037 -0.024 0.000 0.661 61 A CB -0.579 18.398 19.000 -0.039 0.000 0.801 61 A HN -0.066 7.958 8.150 0.018 0.137 0.452 62 V N -0.855 119.042 119.914 -0.028 0.000 2.407 62 V HA -0.430 nan 4.120 nan 0.000 0.248 62 V C 2.387 178.491 176.094 0.016 0.000 1.055 62 V CA 3.708 65.994 62.300 -0.023 0.000 1.049 62 V CB -0.938 30.918 31.823 0.055 0.000 0.662 62 V HN -0.141 7.887 8.190 -0.006 0.158 0.455 63 R N -2.008 118.501 120.500 0.015 0.000 2.193 63 R HA -0.215 nan 4.340 nan 0.000 0.229 63 R C 1.434 177.734 176.300 0.001 0.000 1.110 63 R CA 2.276 58.384 56.100 0.013 0.000 0.988 63 R CB -0.373 29.928 30.300 0.002 0.000 0.871 63 R HN -0.543 7.611 8.270 0.010 0.121 0.458 64 E N -2.734 117.454 120.200 -0.020 0.000 2.511 64 E HA -0.130 nan 4.350 nan 0.000 0.196 64 E C -0.008 176.566 176.600 -0.043 0.000 1.066 64 E CA 0.478 56.860 56.400 -0.030 0.000 0.871 64 E CB 0.128 29.803 29.700 -0.041 0.000 0.863 64 E HN -0.379 7.784 8.360 -0.029 0.179 0.520 65 L N 0.693 121.887 121.223 -0.049 0.000 2.287 65 L HA 0.225 nan 4.340 nan 0.000 0.287 65 L C -0.633 176.309 176.870 0.120 0.000 1.022 65 L CA -1.329 53.465 54.840 -0.077 0.000 0.814 65 L CB 1.445 43.265 42.059 -0.398 0.000 1.217 65 L HN -0.454 7.579 8.230 -0.023 0.184 0.420 66 S N 5.255 121.029 115.700 0.123 0.000 2.555 66 S HA -0.170 nan 4.470 nan 0.000 0.293 66 S C 0.482 175.243 174.600 0.269 0.000 1.248 66 S CA 2.359 60.651 58.200 0.154 0.000 1.096 66 S CB -0.152 63.105 63.200 0.094 0.000 0.881 66 S HN 0.823 9.169 8.310 0.060 0.000 0.498 67 G N 3.059 111.952 108.800 0.155 0.000 2.176 67 G HA2 -0.267 nan 3.960 nan 0.000 0.232 67 G HA3 -0.267 nan 3.960 nan 0.000 0.232 67 G C 0.405 175.240 174.900 -0.109 0.000 0.986 67 G CA -0.026 45.094 45.100 0.034 0.000 0.643 67 G HN 0.135 8.481 8.290 0.094 0.000 0.522 68 W N 0.101 121.353 121.300 -0.080 0.000 3.391 68 W HA 0.165 nan 4.660 nan 0.000 0.372 68 W C 0.157 176.587 176.519 -0.148 0.000 1.171 68 W CA -1.033 56.266 57.345 -0.077 0.000 1.862 68 W CB -0.517 28.912 29.460 -0.050 0.000 1.048 68 W HN -0.313 8.048 8.180 0.412 0.066 0.726 69 Q N 0.215 119.881 119.800 -0.222 0.000 2.378 69 Q HA -0.173 nan 4.340 nan 0.000 0.205 69 Q C 0.224 175.882 176.000 -0.570 0.000 0.954 69 Q CA 2.222 57.750 55.803 -0.458 0.000 0.901 69 Q CB -0.252 28.053 28.738 -0.722 0.000 0.981 69 Q HN 0.285 8.291 8.270 -0.261 0.108 0.483 70 Y N -5.199 115.080 120.300 -0.036 0.000 2.612 70 Y HA 0.144 nan 4.550 nan 0.000 0.250 70 Y C -0.904 174.963 175.900 -0.054 0.000 1.175 70 Y CA -1.230 56.844 58.100 -0.043 0.000 1.205 70 Y CB 0.644 39.071 38.460 -0.057 0.000 1.201 70 Y HN -0.237 7.894 8.280 -0.250 0.000 0.532 71 V N 4.492 124.424 119.914 0.030 0.000 2.446 71 V HA 0.063 nan 4.120 nan 0.000 0.276 71 V C -1.863 174.263 176.094 0.054 0.000 1.030 71 V CA -1.928 60.379 62.300 0.012 0.000 1.033 71 V CB -0.867 30.958 31.823 0.003 0.000 0.993 71 V HN -0.502 7.618 8.190 -0.015 0.061 0.477 72 P HA -0.019 nan 4.420 nan 0.000 0.263 72 P C -1.829 175.496 177.300 0.042 0.000 1.195 72 P CA 0.242 63.363 63.100 0.035 0.000 0.762 72 P CB 0.321 32.035 31.700 0.024 0.000 0.799 73 V N 0.138 120.069 119.914 0.029 0.000 2.962 73 V HA 0.607 nan 4.120 nan 0.000 0.313 73 V C -0.876 175.215 176.094 -0.005 0.000 1.099 73 V CA -1.323 60.993 62.300 0.027 0.000 0.971 73 V CB 3.385 35.227 31.823 0.031 0.000 1.028 73 V HN -0.009 8.189 8.190 0.015 0.000 0.430 74 T N 3.361 117.913 114.554 -0.004 0.000 2.840 74 T HA 0.404 nan 4.350 nan 0.000 0.317 74 T C -2.319 172.386 174.700 0.007 0.000 1.401 74 T CA -0.164 61.920 62.100 -0.027 0.000 1.028 74 T CB 2.267 71.119 68.868 -0.026 0.000 1.317 74 T HN 0.172 8.420 8.240 0.014 0.000 0.495 75 C N 3.438 122.750 119.300 0.021 0.000 2.595 75 C HA 0.842 nan 4.460 nan 0.000 0.338 75 C C -1.278 173.763 174.990 0.085 0.000 1.219 75 C CA -1.838 57.229 59.018 0.082 0.000 1.811 75 C CB 2.605 30.459 27.740 0.190 0.000 2.313 75 C HN 0.231 8.453 8.230 -0.012 0.000 0.499 76 M N -0.757 118.889 119.600 0.077 0.000 2.622 76 M HA 0.466 nan 4.480 nan 0.000 0.276 76 M C -2.741 173.591 176.300 0.054 0.000 1.265 76 M CA -1.430 53.910 55.300 0.066 0.000 0.850 76 M CB 2.670 35.297 32.600 0.045 0.000 1.720 76 M HN 0.680 9.012 8.290 0.069 0.000 0.465 77 Q N -0.367 119.460 119.800 0.045 0.000 2.279 77 Q HA 0.045 nan 4.340 nan 0.000 0.256 77 Q C -0.790 175.222 176.000 0.020 0.000 0.937 77 Q CA -0.047 55.773 55.803 0.027 0.000 0.933 77 Q CB 1.061 29.817 28.738 0.030 0.000 1.189 77 Q HN 0.064 8.364 8.270 0.049 0.000 0.417 78 E N 6.650 126.856 120.200 0.010 0.000 2.373 78 E HA -0.060 nan 4.350 nan 0.000 0.267 78 E C -0.470 176.136 176.600 0.009 0.000 1.032 78 E CA -0.491 55.916 56.400 0.010 0.000 0.889 78 E CB 1.210 30.913 29.700 0.006 0.000 0.984 78 E HN 0.339 8.597 8.360 0.001 0.103 0.425 79 M N 2.424 122.031 119.600 0.012 0.000 2.249 79 M HA -0.077 nan 4.480 nan 0.000 0.340 79 M C -0.845 175.460 176.300 0.008 0.000 1.166 79 M CA -0.071 55.236 55.300 0.011 0.000 1.115 79 M CB 0.898 33.505 32.600 0.011 0.000 1.606 79 M HN -0.190 8.108 8.290 0.013 0.000 0.448 80 D N 2.724 123.129 120.400 0.009 0.000 2.336 80 D HA 0.058 nan 4.640 nan 0.000 0.249 80 D C -0.925 175.378 176.300 0.007 0.000 1.213 80 D CA -0.181 53.823 54.000 0.007 0.000 0.870 80 D CB 0.054 40.860 40.800 0.010 0.000 1.076 80 D HN 0.022 8.398 8.370 0.011 0.000 0.483 81 V N 5.471 125.389 119.914 0.005 0.000 2.495 81 V HA 0.148 nan 4.120 nan 0.000 0.298 81 V C -0.207 175.889 176.094 0.003 0.000 1.031 81 V CA -0.897 61.406 62.300 0.004 0.000 0.871 81 V CB 3.535 35.360 31.823 0.004 0.000 0.988 81 V HN 0.142 8.334 8.190 0.004 0.000 0.432 82 T N 8.225 122.781 114.554 0.003 0.000 2.736 82 T HA -0.121 nan 4.350 nan 0.000 0.275 82 T C 0.820 175.520 174.700 0.001 0.000 0.962 82 T CA 2.133 64.234 62.100 0.002 0.000 1.214 82 T CB -0.936 67.933 68.868 0.002 0.000 0.904 82 T HN 0.574 8.816 8.240 0.003 0.000 0.529 83 G N 5.229 114.029 108.800 0.000 0.000 2.132 83 G HA2 -0.254 nan 3.960 nan 0.000 0.234 83 G HA3 -0.254 nan 3.960 nan 0.000 0.234 83 G C -0.132 174.768 174.900 -0.000 0.000 0.989 83 G CA -0.499 44.601 45.100 -0.001 0.000 0.676 83 G HN 0.099 8.389 8.290 0.001 0.000 0.522 84 G N -0.422 108.379 108.800 0.001 0.000 2.539 84 G HA2 -0.039 nan 3.960 nan 0.000 0.258 84 G HA3 -0.039 nan 3.960 nan 0.000 0.258 84 G C -0.951 173.951 174.900 0.003 0.000 1.202 84 G CA -0.851 44.251 45.100 0.003 0.000 0.851 84 G HN -0.130 8.161 8.290 0.001 0.000 0.556 85 L N -0.234 120.993 121.223 0.007 0.000 2.410 85 L HA 0.028 nan 4.340 nan 0.000 0.273 85 L C -0.809 176.063 176.870 0.004 0.000 1.152 85 L CA 0.310 55.155 54.840 0.008 0.000 0.855 85 L CB 1.031 43.101 42.059 0.018 0.000 1.129 85 L HN 0.021 8.257 8.230 0.010 0.000 0.463 86 K N 2.934 123.334 120.400 0.000 0.000 2.090 86 K HA 0.104 nan 4.320 nan 0.000 0.250 86 K C -0.306 176.288 176.600 -0.010 0.000 1.004 86 K CA -1.267 55.016 56.287 -0.007 0.000 0.919 86 K CB 0.695 33.192 32.500 -0.006 0.000 1.045 86 K HN -0.079 8.172 8.250 0.001 0.000 0.471 87 K N -2.866 117.520 120.400 -0.022 0.000 3.540 87 K HA -0.483 nan 4.320 nan 0.000 0.274 87 K C -0.892 175.694 176.600 -0.023 0.000 0.890 87 K CA 0.681 56.949 56.287 -0.031 0.000 0.701 87 K CB -2.489 29.995 32.500 -0.026 0.000 1.523 87 K HN 0.158 8.804 8.250 -0.026 -0.411 0.450 88 C N -2.473 116.815 119.300 -0.021 0.000 2.417 88 C HA 0.792 nan 4.460 nan 0.000 0.324 88 C C -1.332 173.649 174.990 -0.015 0.000 1.240 88 C CA -2.434 56.579 59.018 -0.009 0.000 1.632 88 C CB 2.008 29.752 27.740 0.007 0.000 2.241 88 C HN -0.007 8.208 8.230 -0.026 0.000 0.499 89 I N 6.462 127.023 120.570 -0.015 0.000 2.493 89 I HA 0.649 nan 4.170 nan 0.000 0.298 89 I C -1.837 174.265 176.117 -0.024 0.000 0.998 89 I CA -0.896 60.393 61.300 -0.019 0.000 1.137 89 I CB 2.935 40.921 38.000 -0.024 0.000 1.310 89 I HN 0.640 8.843 8.210 -0.013 0.000 0.445 90 R N 3.904 124.391 120.500 -0.021 0.000 2.750 90 R HA 0.767 nan 4.340 nan 0.000 0.281 90 R C -2.310 173.969 176.300 -0.035 0.000 0.972 90 R CA -1.501 54.578 56.100 -0.035 0.000 0.912 90 R CB 3.922 34.217 30.300 -0.008 0.000 1.187 90 R HN 0.184 8.447 8.270 -0.012 0.000 0.464 91 V N 2.652 122.532 119.914 -0.056 0.000 2.656 91 V HA 0.685 nan 4.120 nan 0.000 0.307 91 V C -2.316 173.769 176.094 -0.015 0.000 1.051 91 V CA -1.959 60.322 62.300 -0.031 0.000 0.893 91 V CB 3.888 35.683 31.823 -0.045 0.000 0.999 91 V HN 0.466 8.500 8.190 -0.092 0.101 0.426 92 M N 9.890 129.497 119.600 0.012 0.000 2.023 92 M HA 0.566 nan 4.480 nan 0.000 0.325 92 M C -2.393 173.932 176.300 0.043 0.000 0.963 92 M CA -1.362 53.956 55.300 0.030 0.000 0.928 92 M CB 2.218 34.836 32.600 0.030 0.000 1.429 92 M HN 0.481 8.781 8.290 0.016 0.000 0.404 93 M N 8.402 128.034 119.600 0.053 0.000 2.055 93 M HA 0.453 nan 4.480 nan 0.000 0.347 93 M C -1.720 174.623 176.300 0.071 0.000 1.123 93 M CA -1.208 54.136 55.300 0.073 0.000 1.035 93 M CB 2.022 34.671 32.600 0.082 0.000 1.484 93 M HN 0.872 9.090 8.290 0.054 0.104 0.428 94 T N 9.297 123.889 114.554 0.063 0.000 2.794 94 T HA 0.506 nan 4.350 nan 0.000 0.296 94 T C -1.305 173.424 174.700 0.047 0.000 0.949 94 T CA 0.347 62.477 62.100 0.051 0.000 1.101 94 T CB -0.439 68.453 68.868 0.039 0.000 0.905 94 T HN 0.218 8.496 8.240 0.063 0.000 0.516 95 V N 0.187 120.125 119.914 0.041 0.000 3.078 95 V HA 0.855 nan 4.120 nan 0.000 0.311 95 V C -2.415 173.693 176.094 0.023 0.000 1.138 95 V CA -2.773 59.548 62.300 0.034 0.000 1.007 95 V CB 3.758 35.609 31.823 0.047 0.000 1.045 95 V HN 1.071 9.286 8.190 0.041 0.000 0.432 96 Q N 2.119 121.927 119.800 0.014 0.000 2.322 96 Q HA 0.526 nan 4.340 nan 0.000 0.256 96 Q C -1.184 174.825 176.000 0.015 0.000 0.960 96 Q CA -0.387 55.422 55.803 0.011 0.000 0.934 96 Q CB 1.450 30.189 28.738 0.002 0.000 1.200 96 Q HN 0.259 8.534 8.270 0.008 0.000 0.435 97 T N 6.640 121.204 114.554 0.017 0.000 2.868 97 T HA 0.388 nan 4.350 nan 0.000 0.306 97 T C -1.943 172.767 174.700 0.017 0.000 1.224 97 T CA -0.667 61.445 62.100 0.019 0.000 1.012 97 T CB 2.650 71.530 68.868 0.019 0.000 1.221 97 T HN 0.248 8.498 8.240 0.016 0.000 0.499 98 D N 1.352 121.762 120.400 0.018 0.000 2.407 98 D HA 0.118 nan 4.640 nan 0.000 0.208 98 D C 0.455 176.764 176.300 0.015 0.000 1.083 98 D CA 0.271 54.280 54.000 0.016 0.000 0.844 98 D CB 0.653 41.462 40.800 0.016 0.000 0.967 98 D HN 0.108 8.491 8.370 0.021 0.000 0.506 99 V N 3.757 123.679 119.914 0.013 0.000 2.740 99 V HA 0.038 nan 4.120 nan 0.000 0.303 99 V C -1.739 174.360 176.094 0.008 0.000 1.054 99 V CA -1.361 60.943 62.300 0.007 0.000 1.106 99 V CB -0.126 31.693 31.823 -0.006 0.000 0.957 99 V HN -0.308 7.840 8.190 0.015 0.050 0.486 100 P HA 0.215 nan 4.420 nan 0.000 0.276 100 P C 0.142 177.456 177.300 0.023 0.000 1.244 100 P CA -1.172 61.937 63.100 0.016 0.000 0.801 100 P CB 1.212 32.921 31.700 0.015 0.000 1.006 101 Q N 1.785 121.606 119.800 0.034 0.000 2.082 101 Q HA -0.390 nan 4.340 nan 0.000 0.211 101 Q C 1.623 177.667 176.000 0.073 0.000 1.002 101 Q CA 4.509 60.346 55.803 0.056 0.000 0.868 101 Q CB -0.445 28.323 28.738 0.050 0.000 0.931 101 Q HN 0.558 8.846 8.270 0.030 0.000 0.414 102 D N -4.731 115.700 120.400 0.052 0.000 2.363 102 D HA -0.109 nan 4.640 nan 0.000 0.226 102 D C 0.672 176.998 176.300 0.042 0.000 1.020 102 D CA 1.717 55.749 54.000 0.054 0.000 0.892 102 D CB -0.891 39.931 40.800 0.036 0.000 0.900 102 D HN 0.343 8.737 8.370 0.039 0.000 0.531 103 Q N -3.169 116.645 119.800 0.024 0.000 2.189 103 Q HA 0.118 nan 4.340 nan 0.000 0.223 103 Q C -0.222 175.756 176.000 -0.037 0.000 0.828 103 Q CA -0.743 55.059 55.803 -0.002 0.000 0.967 103 Q CB 1.970 30.704 28.738 -0.006 0.000 1.139 103 Q HN -0.220 7.874 8.270 0.025 0.191 0.497 104 I N 1.717 122.258 120.570 -0.048 0.000 2.648 104 I HA -0.229 nan 4.170 nan 0.000 0.284 104 I C -0.657 175.285 176.117 -0.290 0.000 1.153 104 I CA 0.218 61.419 61.300 -0.164 0.000 1.426 104 I CB -0.110 37.796 38.000 -0.157 0.000 1.381 104 I HN -0.834 7.379 8.210 0.005 0.000 0.571 105 R N 6.575 126.895 120.500 -0.299 0.000 2.229 105 R HA 0.216 nan 4.340 nan 0.000 0.332 105 R C -1.298 174.809 176.300 -0.321 0.000 0.989 105 R CA -1.368 54.601 56.100 -0.219 0.000 0.842 105 R CB 0.912 31.140 30.300 -0.119 0.000 1.119 105 R HN 0.095 8.546 8.270 -0.255 -0.335 0.456 106 H N 2.442 121.538 119.070 0.044 0.000 2.472 106 H HA 0.381 nan 4.556 nan 0.000 0.335 106 H C -0.527 174.821 175.328 0.033 0.000 1.136 106 H CA -0.256 55.809 56.048 0.028 0.000 1.264 106 H CB 1.506 31.344 29.762 0.127 0.000 1.486 106 H HN 0.211 8.535 8.280 0.075 0.000 0.517 107 V N 3.981 123.880 119.914 -0.024 0.000 2.482 107 V HA 0.270 nan 4.120 nan 0.000 0.295 107 V C -1.770 174.222 176.094 -0.170 0.000 1.026 107 V CA -0.487 61.803 62.300 -0.017 0.000 0.856 107 V CB 1.476 33.270 31.823 -0.048 0.000 1.001 107 V HN 0.310 8.413 8.190 -0.145 0.000 0.424 108 Y N 5.369 125.683 120.300 0.024 0.000 2.352 108 Y HA 0.635 nan 4.550 nan 0.000 0.339 108 Y C -0.888 175.014 175.900 0.004 0.000 0.992 108 Y CA -0.842 57.266 58.100 0.014 0.000 1.100 108 Y CB 1.885 40.353 38.460 0.013 0.000 1.192 108 Y HN 0.088 8.543 8.280 0.293 0.000 0.458 109 L N 1.679 122.962 121.223 0.100 0.000 2.327 109 L HA 0.442 nan 4.340 nan 0.000 0.258 109 L C -0.571 176.328 176.870 0.048 0.000 1.024 109 L CA -1.083 53.789 54.840 0.053 0.000 0.825 109 L CB 4.144 46.207 42.059 0.007 0.000 1.386 109 L HN 0.528 8.804 8.230 0.078 0.000 0.417 110 E N -1.961 118.257 120.200 0.030 0.000 3.374 110 E HA -0.410 nan 4.350 nan 0.000 0.319 110 E C 1.779 178.397 176.600 0.030 0.000 1.492 110 E CA 2.123 58.536 56.400 0.021 0.000 1.899 110 E CB -1.061 28.645 29.700 0.011 0.000 1.894 110 E HN 0.275 8.650 8.360 0.025 0.000 0.484 111 K N -0.151 120.263 120.400 0.025 0.000 2.283 111 K HA -0.167 nan 4.320 nan 0.000 0.202 111 K C 1.983 178.607 176.600 0.040 0.000 1.048 111 K CA 1.503 57.805 56.287 0.024 0.000 0.948 111 K CB -0.472 32.038 32.500 0.016 0.000 0.742 111 K HN 0.002 8.263 8.250 0.019 0.000 0.458 112 A N -0.623 122.236 122.820 0.065 0.000 2.225 112 A HA -0.096 nan 4.320 nan 0.000 0.215 112 A C 2.081 179.754 177.584 0.147 0.000 1.164 112 A CA 2.268 54.379 52.037 0.122 0.000 0.710 112 A CB -1.098 18.001 19.000 0.164 0.000 0.780 112 A HN -0.309 7.831 8.150 0.056 0.043 0.473 113 V N -5.071 114.900 119.914 0.093 0.000 2.568 113 V HA -0.282 nan 4.120 nan 0.000 0.253 113 V C 1.219 177.299 176.094 -0.022 0.000 1.072 113 V CA 2.882 65.217 62.300 0.058 0.000 1.084 113 V CB -1.067 30.778 31.823 0.036 0.000 0.676 113 V HN -0.481 7.691 8.190 0.075 0.063 0.469 114 V N -0.973 118.929 119.914 -0.020 0.000 3.461 114 V HA -0.143 nan 4.120 nan 0.000 0.267 114 V C 1.209 177.246 176.094 -0.094 0.000 1.186 114 V CA 1.867 64.137 62.300 -0.050 0.000 1.154 114 V CB -0.134 31.676 31.823 -0.022 0.000 0.802 114 V HN -0.532 7.626 8.190 0.009 0.038 0.474 115 L N 0.164 121.312 121.223 -0.126 0.000 2.044 115 L HA -0.201 nan 4.340 nan 0.000 0.205 115 L C 0.455 177.155 176.870 -0.283 0.000 1.075 115 L CA 2.015 56.764 54.840 -0.153 0.000 0.747 115 L CB 0.538 42.570 42.059 -0.046 0.000 0.903 115 L HN -0.356 7.658 8.230 -0.097 0.158 0.435 116 R N -3.325 116.840 120.500 -0.557 0.000 2.576 116 R HA 0.296 nan 4.340 nan 0.000 0.283 116 R C -2.008 174.041 176.300 -0.419 0.000 1.493 116 R CA -2.154 53.649 56.100 -0.494 0.000 1.170 116 R CB 1.017 30.938 30.300 -0.631 0.000 1.189 116 R HN -0.416 7.396 8.270 -0.763 0.000 0.542 117 P HA 0.169 nan 4.420 nan 0.000 0.257 117 P C -1.484 175.761 177.300 -0.092 0.000 1.325 117 P CA 0.468 63.485 63.100 -0.139 0.000 0.850 117 P CB 0.323 31.965 31.700 -0.098 0.000 1.324 118 D N -2.230 118.112 120.400 -0.098 0.000 2.538 118 D HA -0.008 nan 4.640 nan 0.000 0.231 118 D C -1.448 174.836 176.300 -0.026 0.000 1.229 118 D CA -0.281 53.688 54.000 -0.053 0.000 0.828 118 D CB 0.179 40.948 40.800 -0.052 0.000 1.035 118 D HN 0.014 8.209 8.370 -0.142 0.089 0.495 119 L N 0.000 121.209 121.223 -0.023 0.000 2.949 119 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L CA 0.000 54.865 54.840 0.042 0.000 0.813 119 L CB 0.000 42.098 42.059 0.066 0.000 0.961 119 L HN 0.000 8.114 8.230 -0.044 0.090 0.502