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 1com_1_B 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 0.000 176.301 176.300 0.002 0.000 1.140 2 M CA 0.000 55.301 55.300 0.002 0.000 0.988 2 M CB 0.000 32.604 32.600 0.006 0.000 1.302 3 I N -2.864 117.710 120.570 0.006 0.000 2.474 3 I HA 0.753 nan 4.170 nan 0.000 0.294 3 I C -1.823 174.304 176.117 0.017 0.000 1.005 3 I CA -1.012 60.292 61.300 0.007 0.000 1.113 3 I CB 2.926 40.928 38.000 0.003 0.000 1.289 3 I HN -0.033 8.181 8.210 0.008 0.000 0.436 4 R N 4.295 124.809 120.500 0.024 0.000 2.795 4 R HA 0.467 nan 4.340 nan 0.000 0.275 4 R C -1.163 175.169 176.300 0.053 0.000 0.981 4 R CA -1.790 54.334 56.100 0.040 0.000 0.917 4 R CB 4.796 35.120 30.300 0.041 0.000 1.202 4 R HN 0.818 9.100 8.270 0.021 0.000 0.469 5 G N -0.333 108.512 108.800 0.074 0.000 2.425 5 G HA2 0.713 nan 3.960 nan 0.000 0.302 5 G HA3 0.713 nan 3.960 nan 0.000 0.302 5 G C -1.980 173.006 174.900 0.143 0.000 1.159 5 G CA -1.249 43.903 45.100 0.086 0.000 0.865 5 G HN 0.305 8.643 8.290 0.080 0.000 0.515 6 I N -0.881 119.771 120.570 0.136 0.000 2.545 6 I HA 0.428 nan 4.170 nan 0.000 0.292 6 I C -1.394 174.832 176.117 0.181 0.000 1.040 6 I CA -0.957 60.459 61.300 0.194 0.000 1.068 6 I CB 3.569 41.614 38.000 0.076 0.000 1.251 6 I HN 0.573 8.744 8.210 0.101 0.100 0.424 7 R N 3.534 124.219 120.500 0.309 0.000 2.589 7 R HA 0.790 nan 4.340 nan 0.000 0.293 7 R C -1.214 175.027 176.300 -0.099 0.000 0.963 7 R CA -2.604 53.530 56.100 0.056 0.000 0.905 7 R CB 2.870 33.143 30.300 -0.044 0.000 1.144 7 R HN 0.624 9.298 8.270 0.672 0.000 0.459 8 G N -0.652 108.023 108.800 -0.209 0.000 2.660 8 G HA2 0.896 nan 3.960 nan 0.000 0.294 8 G HA3 0.896 nan 3.960 nan 0.000 0.294 8 G C -3.137 171.543 174.900 -0.365 0.000 1.369 8 G CA -0.690 44.193 45.100 -0.363 0.000 0.912 8 G HN 0.037 8.246 8.290 -0.135 0.000 0.479 9 A N -0.903 121.673 122.820 -0.407 0.000 2.574 9 A HA 0.985 nan 4.320 nan 0.000 0.297 9 A C -2.760 174.800 177.584 -0.040 0.000 1.062 9 A CA -0.664 51.290 52.037 -0.138 0.000 0.686 9 A CB 3.278 22.300 19.000 0.036 0.000 1.285 9 A HN 0.514 8.359 8.150 -0.508 0.000 0.403 10 T N 0.897 115.450 114.554 -0.001 0.000 2.802 10 T HA 0.522 nan 4.350 nan 0.000 0.311 10 T C -2.389 172.318 174.700 0.013 0.000 1.405 10 T CA -0.906 61.200 62.100 0.010 0.000 1.016 10 T CB 3.037 71.896 68.868 -0.015 0.000 1.352 10 T HN 0.554 8.794 8.240 -0.001 0.000 0.498 11 T N 0.455 115.017 114.554 0.012 0.000 2.887 11 T HA 0.898 nan 4.350 nan 0.000 0.288 11 T C -0.996 173.702 174.700 -0.003 0.000 1.021 11 T CA -2.497 59.606 62.100 0.006 0.000 1.000 11 T CB 2.290 71.165 68.868 0.012 0.000 1.034 11 T HN -0.005 8.244 8.240 0.015 0.000 0.467 12 V N -5.227 114.681 119.914 -0.010 0.000 2.834 12 V HA 0.527 nan 4.120 nan 0.000 0.313 12 V C -0.269 175.818 176.094 -0.010 0.000 1.060 12 V CA -3.255 59.037 62.300 -0.013 0.000 0.989 12 V CB 1.641 33.452 31.823 -0.020 0.000 1.041 12 V HN 0.200 8.383 8.190 -0.011 0.000 0.459 13 E N 3.053 123.247 120.200 -0.010 0.000 2.122 13 E HA 0.004 nan 4.350 nan 0.000 0.190 13 E C 0.054 176.649 176.600 -0.008 0.000 0.977 13 E CA 1.235 57.630 56.400 -0.007 0.000 0.820 13 E CB 0.826 30.522 29.700 -0.006 0.000 0.770 13 E HN 0.052 8.870 8.360 -0.010 -0.465 0.462 14 R N -2.277 118.216 120.500 -0.011 0.000 2.740 14 R HA 0.268 nan 4.340 nan 0.000 0.273 14 R C -1.880 174.411 176.300 -0.016 0.000 0.998 14 R CA -1.786 54.308 56.100 -0.010 0.000 0.900 14 R CB 2.863 33.158 30.300 -0.008 0.000 1.223 14 R HN -0.540 7.928 8.270 -0.013 -0.206 0.466 15 D N 1.824 122.216 120.400 -0.015 0.000 2.545 15 D HA -0.062 nan 4.640 nan 0.000 0.227 15 D C -1.330 174.960 176.300 -0.017 0.000 1.150 15 D CA 0.041 54.027 54.000 -0.023 0.000 1.046 15 D CB -0.877 39.914 40.800 -0.015 0.000 1.098 15 D HN 0.148 8.514 8.370 -0.008 0.000 0.502 16 T N 3.566 118.107 114.554 -0.021 0.000 2.893 16 T HA 0.292 nan 4.350 nan 0.000 0.291 16 T C 0.116 174.802 174.700 -0.023 0.000 1.028 16 T CA -1.832 60.257 62.100 -0.019 0.000 0.995 16 T CB 2.772 71.631 68.868 -0.014 0.000 1.051 16 T HN -0.432 7.764 8.240 -0.024 0.030 0.470 17 E N 6.490 126.677 120.200 -0.023 0.000 2.130 17 E HA -0.424 nan 4.350 nan 0.000 0.196 17 E C 0.842 177.431 176.600 -0.018 0.000 0.998 17 E CA 4.039 60.427 56.400 -0.022 0.000 0.806 17 E CB -0.075 29.614 29.700 -0.019 0.000 0.738 17 E HN 0.711 9.058 8.360 -0.021 0.000 0.459 18 E N -1.435 118.755 120.200 -0.016 0.000 2.072 18 E HA -0.300 nan 4.350 nan 0.000 0.191 18 E C 1.978 178.568 176.600 -0.018 0.000 0.985 18 E CA 3.557 59.947 56.400 -0.016 0.000 0.801 18 E CB -0.136 29.555 29.700 -0.014 0.000 0.750 18 E HN -0.412 7.922 8.360 -0.016 0.016 0.452 19 E N -0.309 119.880 120.200 -0.018 0.000 2.158 19 E HA -0.173 nan 4.350 nan 0.000 0.191 19 E C 2.560 179.147 176.600 -0.022 0.000 0.982 19 E CA 2.259 58.648 56.400 -0.019 0.000 0.823 19 E CB 0.012 29.701 29.700 -0.017 0.000 0.766 19 E HN -0.799 7.550 8.360 -0.018 0.000 0.468 20 I N 0.785 121.341 120.570 -0.023 0.000 2.113 20 I HA -0.516 nan 4.170 nan 0.000 0.238 20 I C 1.712 177.816 176.117 -0.022 0.000 1.070 20 I CA 4.609 65.895 61.300 -0.023 0.000 1.332 20 I CB 0.037 38.021 38.000 -0.026 0.000 1.044 20 I HN 0.106 8.302 8.210 -0.023 0.000 0.402 21 L N -2.265 118.946 121.223 -0.020 0.000 2.046 21 L HA -0.488 nan 4.340 nan 0.000 0.208 21 L C 2.226 179.076 176.870 -0.034 0.000 1.077 21 L CA 3.341 58.167 54.840 -0.024 0.000 0.747 21 L CB -0.768 41.279 42.059 -0.019 0.000 0.896 21 L HN -0.329 7.890 8.230 -0.018 0.000 0.432 22 Q N -0.704 119.077 119.800 -0.031 0.000 2.079 22 Q HA -0.350 nan 4.340 nan 0.000 0.200 22 Q C 2.505 178.482 176.000 -0.039 0.000 0.974 22 Q CA 3.581 59.363 55.803 -0.036 0.000 0.840 22 Q CB -0.097 28.623 28.738 -0.029 0.000 0.898 22 Q HN 0.033 8.287 8.270 -0.026 0.000 0.430 23 K N -1.212 119.168 120.400 -0.033 0.000 2.155 23 K HA -0.173 nan 4.320 nan 0.000 0.203 23 K C 2.640 179.214 176.600 -0.042 0.000 1.052 23 K CA 2.486 58.753 56.287 -0.033 0.000 0.948 23 K CB -0.275 32.211 32.500 -0.025 0.000 0.728 23 K HN -0.016 8.216 8.250 -0.029 0.000 0.448 24 T N 3.256 117.784 114.554 -0.043 0.000 2.746 24 T HA -0.268 nan 4.350 nan 0.000 0.267 24 T C 1.469 176.121 174.700 -0.079 0.000 1.039 24 T CA 5.139 67.207 62.100 -0.053 0.000 1.142 24 T CB -0.642 68.202 68.868 -0.041 0.000 0.866 24 T HN 0.285 8.503 8.240 -0.036 0.000 0.444 25 K N 1.344 121.694 120.400 -0.083 0.000 2.032 25 K HA -0.480 nan 4.320 nan 0.000 0.209 25 K C 1.911 178.443 176.600 -0.114 0.000 1.048 25 K CA 3.625 59.844 56.287 -0.113 0.000 0.927 25 K CB -0.228 32.214 32.500 -0.098 0.000 0.712 25 K HN -0.066 8.144 8.250 -0.067 0.000 0.441 26 Q N -1.802 117.949 119.800 -0.082 0.000 2.124 26 Q HA -0.324 nan 4.340 nan 0.000 0.202 26 Q C 2.844 178.799 176.000 -0.076 0.000 0.977 26 Q CA 2.841 58.600 55.803 -0.072 0.000 0.850 26 Q CB 0.005 28.712 28.738 -0.051 0.000 0.901 26 Q HN -0.321 7.907 8.270 -0.070 0.000 0.429 27 L N 0.607 121.785 121.223 -0.076 0.000 2.005 27 L HA -0.275 nan 4.340 nan 0.000 0.207 27 L C 1.286 178.098 176.870 -0.096 0.000 1.072 27 L CA 3.040 57.833 54.840 -0.078 0.000 0.744 27 L CB -0.292 41.722 42.059 -0.075 0.000 0.895 27 L HN -0.428 7.675 8.230 -0.072 0.084 0.433 28 L N -2.186 118.963 121.223 -0.124 0.000 2.043 28 L HA -0.587 nan 4.340 nan 0.000 0.212 28 L C 2.256 179.016 176.870 -0.184 0.000 1.075 28 L CA 3.572 58.309 54.840 -0.172 0.000 0.752 28 L CB -0.836 41.065 42.059 -0.264 0.000 0.891 28 L HN -0.145 8.012 8.230 -0.121 0.000 0.432 29 E N -2.315 117.780 120.200 -0.174 0.000 2.153 29 E HA -0.399 nan 4.350 nan 0.000 0.194 29 E C 2.402 178.945 176.600 -0.096 0.000 0.988 29 E CA 3.276 59.588 56.400 -0.146 0.000 0.811 29 E CB -0.493 29.134 29.700 -0.121 0.000 0.746 29 E HN 0.187 8.448 8.360 -0.164 0.000 0.466 30 K N -0.160 120.192 120.400 -0.080 0.000 2.076 30 K HA -0.141 nan 4.320 nan 0.000 0.204 30 K C 2.025 178.595 176.600 -0.049 0.000 1.051 30 K CA 2.037 58.289 56.287 -0.058 0.000 0.949 30 K CB -0.493 31.978 32.500 -0.048 0.000 0.726 30 K HN -0.769 7.307 8.250 -0.087 0.122 0.443 31 I N 0.647 121.188 120.570 -0.049 0.000 2.163 31 I HA -0.566 nan 4.170 nan 0.000 0.243 31 I C 1.869 177.987 176.117 0.002 0.000 1.085 31 I CA 4.450 65.735 61.300 -0.024 0.000 1.347 31 I CB -0.028 37.963 38.000 -0.015 0.000 1.044 31 I HN -0.125 8.047 8.210 -0.064 0.000 0.408 32 I N -1.665 118.909 120.570 0.007 0.000 2.163 32 I HA -0.634 nan 4.170 nan 0.000 0.243 32 I C 2.213 178.319 176.117 -0.019 0.000 1.085 32 I CA 4.413 65.745 61.300 0.053 0.000 1.347 32 I CB -0.506 37.529 38.000 0.058 0.000 1.044 32 I HN -0.068 8.124 8.210 -0.029 0.000 0.408 33 E N 0.305 120.467 120.200 -0.064 0.000 2.051 33 E HA -0.301 nan 4.350 nan 0.000 0.192 33 E C 2.082 178.588 176.600 -0.158 0.000 0.991 33 E CA 3.193 59.518 56.400 -0.125 0.000 0.799 33 E CB -0.235 29.411 29.700 -0.089 0.000 0.748 33 E HN -0.535 7.717 8.360 -0.055 0.076 0.449 34 E N -2.871 117.288 120.200 -0.068 0.000 2.106 34 E HA -0.156 nan 4.350 nan 0.000 0.192 34 E C 1.929 178.559 176.600 0.050 0.000 0.984 34 E CA 2.284 58.673 56.400 -0.019 0.000 0.806 34 E CB 0.372 30.065 29.700 -0.011 0.000 0.750 34 E HN -0.093 8.236 8.360 -0.051 0.000 0.458 35 N N -3.176 115.557 118.700 0.054 0.000 2.203 35 N HA 0.103 nan 4.740 nan 0.000 0.207 35 N C -0.311 175.343 175.510 0.240 0.000 1.130 35 N CA -0.163 52.964 53.050 0.128 0.000 0.861 35 N CB 1.037 39.557 38.487 0.056 0.000 1.005 35 N HN 0.040 8.429 8.380 0.015 0.000 0.507 36 H N -3.324 115.762 119.070 0.027 0.000 2.791 36 H HA -0.338 nan 4.556 nan 0.000 0.302 36 H C -0.905 174.454 175.328 0.051 0.000 1.198 36 H CA 1.124 57.193 56.048 0.035 0.000 1.145 36 H CB -2.911 26.863 29.762 0.020 0.000 1.385 36 H HN 0.171 8.295 8.280 -0.084 0.106 0.409 37 T N 1.830 116.470 114.554 0.143 0.000 2.870 37 T HA -0.016 nan 4.350 nan 0.000 0.300 37 T C -0.311 174.479 174.700 0.149 0.000 0.989 37 T CA 1.393 63.581 62.100 0.146 0.000 1.139 37 T CB 0.171 69.159 68.868 0.200 0.000 0.920 37 T HN -0.425 7.776 8.240 0.112 0.106 0.537 38 K N 5.209 125.643 120.400 0.056 0.000 2.182 38 K HA 0.565 nan 4.320 nan 0.000 0.262 38 K C -0.022 176.473 176.600 -0.175 0.000 0.957 38 K CA -3.631 52.663 56.287 0.012 0.000 0.842 38 K CB -0.112 32.389 32.500 0.002 0.000 1.099 38 K HN -0.613 7.842 8.250 0.025 -0.190 0.438 39 P HA -0.289 nan 4.420 nan 0.000 0.217 39 P C 1.056 178.062 177.300 -0.490 0.000 1.151 39 P CA 2.682 65.264 63.100 -0.862 0.000 0.849 39 P CB -0.016 31.132 31.700 -0.920 0.000 0.787 40 E N -2.757 117.288 120.200 -0.259 0.000 2.409 40 E HA -0.181 nan 4.350 nan 0.000 0.198 40 E C 0.766 177.284 176.600 -0.137 0.000 1.024 40 E CA 1.905 58.206 56.400 -0.165 0.000 0.861 40 E CB -1.633 28.006 29.700 -0.102 0.000 0.788 40 E HN 0.502 8.715 8.360 -0.210 0.020 0.521 41 D N -0.472 119.840 120.400 -0.147 0.000 2.349 41 D HA 0.104 nan 4.640 nan 0.000 0.215 41 D C -1.165 175.067 176.300 -0.113 0.000 1.016 41 D CA 0.539 54.479 54.000 -0.100 0.000 0.870 41 D CB 0.638 41.399 40.800 -0.066 0.000 0.917 41 D HN -0.332 7.860 8.370 -0.184 0.068 0.524 42 V N 0.990 120.793 119.914 -0.185 0.000 2.406 42 V HA 0.090 nan 4.120 nan 0.000 0.272 42 V C 0.758 176.792 176.094 -0.099 0.000 1.043 42 V CA 0.815 63.023 62.300 -0.154 0.000 0.915 42 V CB 0.387 32.036 31.823 -0.289 0.000 0.988 42 V HN -0.437 7.453 8.190 -0.247 0.152 0.466 43 V N 8.454 128.338 119.914 -0.050 0.000 2.283 43 V HA -0.136 nan 4.120 nan 0.000 0.243 43 V C -0.085 175.997 176.094 -0.020 0.000 1.039 43 V CA 2.605 64.887 62.300 -0.031 0.000 1.016 43 V CB 0.391 32.205 31.823 -0.015 0.000 0.650 43 V HN 0.926 9.094 8.190 -0.037 0.000 0.449 44 Q N -7.071 112.727 119.800 -0.005 0.000 2.919 44 Q HA 0.385 nan 4.340 nan 0.000 0.323 44 Q C -2.632 173.391 176.000 0.038 0.000 0.829 44 Q CA -0.553 55.258 55.803 0.014 0.000 0.803 44 Q CB 3.188 31.933 28.738 0.012 0.000 1.423 44 Q HN -0.770 7.499 8.270 -0.001 0.000 0.478 45 M N -0.530 119.100 119.600 0.051 0.000 2.365 45 M HA 0.596 nan 4.480 nan 0.000 0.287 45 M C -2.768 173.558 176.300 0.043 0.000 1.154 45 M CA 0.319 55.660 55.300 0.067 0.000 0.941 45 M CB 4.231 36.905 32.600 0.123 0.000 1.704 45 M HN -0.007 8.307 8.290 0.041 0.000 0.479 46 L N 3.260 124.504 121.223 0.035 0.000 2.362 46 L HA 0.812 nan 4.340 nan 0.000 0.275 46 L C -1.841 175.041 176.870 0.021 0.000 0.998 46 L CA -0.981 53.872 54.840 0.021 0.000 0.820 46 L CB 3.005 45.075 42.059 0.018 0.000 1.270 46 L HN 0.636 8.783 8.230 0.039 0.107 0.415 47 L N 3.393 124.627 121.223 0.019 0.000 2.365 47 L HA 0.655 nan 4.340 nan 0.000 0.273 47 L C -1.718 175.169 176.870 0.029 0.000 1.000 47 L CA -0.729 54.124 54.840 0.021 0.000 0.819 47 L CB 2.713 44.787 42.059 0.025 0.000 1.284 47 L HN 0.526 8.764 8.230 0.014 0.000 0.418 48 S N 1.817 117.531 115.700 0.025 0.000 2.566 48 S HA 0.831 nan 4.470 nan 0.000 0.298 48 S C -1.891 172.722 174.600 0.022 0.000 1.083 48 S CA -2.078 56.139 58.200 0.029 0.000 0.978 48 S CB 3.039 66.253 63.200 0.023 0.000 1.073 48 S HN 0.647 8.967 8.310 0.017 0.000 0.491 49 A N -0.768 122.064 122.820 0.019 0.000 2.435 49 A HA 0.756 nan 4.320 nan 0.000 0.304 49 A C -0.841 176.732 177.584 -0.019 0.000 1.064 49 A CA -1.436 50.597 52.037 -0.008 0.000 0.727 49 A CB 2.899 21.883 19.000 -0.026 0.000 1.284 49 A HN -0.098 8.070 8.150 0.030 0.000 0.415 50 T N -0.728 113.810 114.554 -0.027 0.000 2.855 50 T HA 0.094 nan 4.350 nan 0.000 0.322 50 T C -0.562 174.105 174.700 -0.054 0.000 1.088 50 T CA -1.241 60.843 62.100 -0.027 0.000 1.104 50 T CB -1.334 67.522 68.868 -0.021 0.000 0.996 50 T HN 0.333 8.557 8.240 -0.027 0.000 0.549 51 P HA 0.016 nan 4.420 nan 0.000 0.251 51 P C -1.409 175.873 177.300 -0.031 0.000 1.251 51 P CA 1.342 64.439 63.100 -0.005 0.000 0.763 51 P CB -0.398 31.329 31.700 0.044 0.000 1.067 52 D N -3.359 116.977 120.400 -0.106 0.000 2.368 52 D HA -0.016 nan 4.640 nan 0.000 0.218 52 D C -0.869 175.247 176.300 -0.306 0.000 1.112 52 D CA -0.830 53.110 54.000 -0.100 0.000 0.834 52 D CB -0.628 40.157 40.800 -0.025 0.000 0.953 52 D HN -0.034 8.158 8.370 -0.099 0.118 0.505 53 L N 0.038 120.940 121.223 -0.535 0.000 2.343 53 L HA 0.267 nan 4.340 nan 0.000 0.278 53 L C -0.713 175.756 176.870 -0.668 0.000 0.996 53 L CA -0.580 53.998 54.840 -0.436 0.000 0.831 53 L CB 1.946 43.877 42.059 -0.214 0.000 1.232 53 L HN -0.546 7.338 8.230 -0.495 0.049 0.413 54 H N 3.438 122.462 119.070 -0.076 0.000 3.398 54 H HA 0.145 nan 4.556 nan 0.000 0.260 54 H C 0.197 175.436 175.328 -0.149 0.000 1.189 54 H CA 0.159 56.135 56.048 -0.119 0.000 1.145 54 H CB 0.923 30.630 29.762 -0.091 0.000 1.599 54 H HN 0.332 9.013 8.280 -0.180 -0.509 0.615 55 A N 2.140 124.928 122.820 -0.054 0.000 1.898 55 A HA -0.112 nan 4.320 nan 0.000 0.216 55 A C -0.790 176.734 177.584 -0.100 0.000 1.181 55 A CA 2.508 54.511 52.037 -0.057 0.000 0.620 55 A CB 0.856 19.831 19.000 -0.041 0.000 0.819 55 A HN -0.252 8.082 8.150 -0.078 -0.231 0.442 56 V N -4.211 115.623 119.914 -0.134 0.000 3.258 56 V HA 0.337 nan 4.120 nan 0.000 0.299 56 V C -1.614 174.390 176.094 -0.151 0.000 1.376 56 V CA -1.594 60.627 62.300 -0.132 0.000 1.063 56 V CB 3.683 35.486 31.823 -0.033 0.000 1.103 56 V HN -0.477 7.632 8.190 -0.134 0.000 0.451 57 F N 3.086 123.034 119.950 -0.004 0.000 2.424 57 F HA 0.489 nan 4.527 nan 0.000 0.356 57 F C -1.101 174.691 175.800 -0.015 0.000 1.110 57 F CA -2.289 55.707 58.000 -0.007 0.000 1.161 57 F CB 0.328 39.328 39.000 -0.001 0.000 1.115 57 F HN 0.136 8.505 8.300 0.115 0.000 0.507 58 P HA -0.264 nan 4.420 nan 0.000 0.219 58 P C 0.117 177.454 177.300 0.062 0.000 1.146 58 P CA 2.104 65.251 63.100 0.077 0.000 0.808 58 P CB -0.071 31.658 31.700 0.049 0.000 0.779 59 A N -2.515 120.351 122.820 0.077 0.000 2.024 59 A HA -0.279 nan 4.320 nan 0.000 0.220 59 A C 2.060 179.661 177.584 0.029 0.000 1.164 59 A CA 2.777 54.833 52.037 0.031 0.000 0.643 59 A CB -0.901 18.092 19.000 -0.011 0.000 0.806 59 A HN -0.373 7.821 8.150 0.116 0.026 0.451 60 K N -0.933 119.503 120.400 0.060 0.000 2.147 60 K HA -0.288 nan 4.320 nan 0.000 0.205 60 K C 2.004 178.608 176.600 0.007 0.000 1.049 60 K CA 2.658 58.971 56.287 0.043 0.000 0.936 60 K CB -0.102 32.442 32.500 0.073 0.000 0.722 60 K HN -0.118 8.170 8.250 0.110 0.028 0.446 61 A N -1.040 121.777 122.820 -0.006 0.000 2.076 61 A HA -0.166 nan 4.320 nan 0.000 0.220 61 A C 2.397 179.935 177.584 -0.077 0.000 1.160 61 A CA 2.717 54.729 52.037 -0.042 0.000 0.653 61 A CB -0.643 18.326 19.000 -0.051 0.000 0.801 61 A HN -0.184 7.851 8.150 0.009 0.121 0.455 62 V N -0.987 118.890 119.914 -0.061 0.000 2.626 62 V HA -0.330 nan 4.120 nan 0.000 0.252 62 V C 2.297 178.360 176.094 -0.053 0.000 1.067 62 V CA 3.282 65.535 62.300 -0.079 0.000 1.081 62 V CB -1.012 30.820 31.823 0.015 0.000 0.686 62 V HN -0.242 7.767 8.190 -0.029 0.163 0.468 63 R N -1.936 118.545 120.500 -0.032 0.000 2.241 63 R HA -0.236 nan 4.340 nan 0.000 0.224 63 R C 1.419 177.696 176.300 -0.038 0.000 1.101 63 R CA 1.573 57.658 56.100 -0.025 0.000 0.995 63 R CB -0.714 29.575 30.300 -0.019 0.000 0.870 63 R HN -0.325 7.795 8.270 -0.025 0.135 0.463 64 E N -3.246 116.915 120.200 -0.065 0.000 2.479 64 E HA 0.001 nan 4.350 nan 0.000 0.193 64 E C -0.073 176.468 176.600 -0.099 0.000 1.049 64 E CA -0.018 56.340 56.400 -0.069 0.000 0.870 64 E CB 0.441 30.099 29.700 -0.070 0.000 0.944 64 E HN -0.656 7.502 8.360 -0.080 0.154 0.492 65 L N 1.435 122.573 121.223 -0.142 0.000 2.265 65 L HA 0.205 nan 4.340 nan 0.000 0.289 65 L C -0.436 176.424 176.870 -0.017 0.000 1.033 65 L CA -0.967 53.747 54.840 -0.210 0.000 0.814 65 L CB 0.602 42.297 42.059 -0.606 0.000 1.203 65 L HN -0.631 7.456 8.230 -0.124 0.069 0.423 66 S N 4.964 120.688 115.700 0.040 0.000 2.549 66 S HA -0.077 nan 4.470 nan 0.000 0.279 66 S C 0.703 175.441 174.600 0.229 0.000 1.321 66 S CA 1.843 60.104 58.200 0.102 0.000 1.054 66 S CB 0.431 63.671 63.200 0.065 0.000 0.899 66 S HN 0.751 9.061 8.310 0.001 0.000 0.497 67 G N 2.143 111.060 108.800 0.194 0.000 2.195 67 G HA2 -0.229 nan 3.960 nan 0.000 0.246 67 G HA3 -0.229 nan 3.960 nan 0.000 0.246 67 G C 0.260 175.280 174.900 0.199 0.000 0.984 67 G CA 0.129 45.344 45.100 0.192 0.000 0.633 67 G HN 0.604 8.974 8.290 0.134 0.000 0.525 68 W N -0.001 121.288 121.300 -0.017 0.000 3.239 68 W HA 0.176 nan 4.660 nan 0.000 0.348 68 W C 0.743 177.215 176.519 -0.080 0.000 1.183 68 W CA -0.691 56.640 57.345 -0.024 0.000 1.819 68 W CB 0.125 29.571 29.460 -0.024 0.000 1.091 68 W HN -0.625 7.755 8.180 0.457 0.075 0.629 69 Q N 0.771 120.573 119.800 0.004 0.000 2.217 69 Q HA -0.382 nan 4.340 nan 0.000 0.209 69 Q C 0.396 176.138 176.000 -0.430 0.000 0.988 69 Q CA 2.878 58.522 55.803 -0.265 0.000 0.878 69 Q CB -0.529 27.927 28.738 -0.470 0.000 0.909 69 Q HN 0.215 8.449 8.270 0.034 0.056 0.424 70 Y N -4.464 115.847 120.300 0.019 0.000 2.457 70 Y HA 0.029 nan 4.550 nan 0.000 0.263 70 Y C -0.532 175.349 175.900 -0.031 0.000 1.164 70 Y CA -0.528 57.564 58.100 -0.013 0.000 1.274 70 Y CB 0.583 39.022 38.460 -0.035 0.000 1.097 70 Y HN -0.309 7.899 8.280 -0.073 0.029 0.523 71 V N 3.665 123.609 119.914 0.050 0.000 2.493 71 V HA -0.043 nan 4.120 nan 0.000 0.292 71 V C -1.789 174.338 176.094 0.056 0.000 1.016 71 V CA -1.467 60.843 62.300 0.017 0.000 1.097 71 V CB -0.795 31.054 31.823 0.043 0.000 0.947 71 V HN -0.492 7.569 8.190 0.045 0.155 0.479 72 P HA 0.087 nan 4.420 nan 0.000 0.276 72 P C -1.933 175.387 177.300 0.034 0.000 1.253 72 P CA -0.132 62.987 63.100 0.032 0.000 0.766 72 P CB 0.349 32.061 31.700 0.020 0.000 0.845 73 V N 2.022 121.950 119.914 0.023 0.000 2.789 73 V HA 0.567 nan 4.120 nan 0.000 0.311 73 V C -0.944 175.138 176.094 -0.021 0.000 1.073 73 V CA -0.943 61.369 62.300 0.020 0.000 0.921 73 V CB 3.038 34.881 31.823 0.033 0.000 1.009 73 V HN 0.055 8.251 8.190 0.010 0.000 0.426 74 T N 5.170 119.707 114.554 -0.028 0.000 2.853 74 T HA 0.440 nan 4.350 nan 0.000 0.311 74 T C -2.146 172.525 174.700 -0.049 0.000 1.307 74 T CA -0.333 61.727 62.100 -0.068 0.000 1.019 74 T CB 2.378 71.208 68.868 -0.063 0.000 1.264 74 T HN 0.216 8.451 8.240 -0.008 0.000 0.497 75 C N 3.139 122.391 119.300 -0.079 0.000 2.505 75 C HA 0.869 nan 4.460 nan 0.000 0.358 75 C C -1.175 173.818 174.990 0.006 0.000 1.226 75 C CA -1.849 57.158 59.018 -0.017 0.000 1.900 75 C CB 2.692 30.446 27.740 0.023 0.000 2.306 75 C HN 0.258 8.404 8.230 -0.138 0.000 0.512 76 M N -2.236 117.390 119.600 0.044 0.000 2.732 76 M HA 0.383 nan 4.480 nan 0.000 0.272 76 M C -2.976 173.359 176.300 0.058 0.000 1.203 76 M CA -0.658 54.671 55.300 0.047 0.000 0.841 76 M CB 2.780 35.397 32.600 0.029 0.000 1.685 76 M HN 0.834 9.156 8.290 0.053 0.000 0.492 77 Q N 0.358 120.191 119.800 0.055 0.000 2.274 77 Q HA 0.112 nan 4.340 nan 0.000 0.256 77 Q C -0.979 175.040 176.000 0.032 0.000 0.927 77 Q CA -0.565 55.266 55.803 0.047 0.000 0.939 77 Q CB 1.630 30.401 28.738 0.055 0.000 1.201 77 Q HN -0.036 8.265 8.270 0.052 0.000 0.426 78 E N 7.771 127.985 120.200 0.024 0.000 2.404 78 E HA -0.097 nan 4.350 nan 0.000 0.261 78 E C -0.956 175.656 176.600 0.020 0.000 1.074 78 E CA -0.102 56.310 56.400 0.020 0.000 0.917 78 E CB 0.825 30.534 29.700 0.015 0.000 0.965 78 E HN -0.171 8.201 8.360 0.020 0.000 0.433 79 M N 1.316 120.927 119.600 0.019 0.000 2.241 79 M HA 0.126 nan 4.480 nan 0.000 0.335 79 M C -0.946 175.364 176.300 0.016 0.000 1.122 79 M CA -0.348 54.963 55.300 0.018 0.000 1.164 79 M CB 1.022 33.632 32.600 0.016 0.000 1.459 79 M HN -0.181 8.120 8.290 0.018 0.000 0.461 80 D N 1.586 121.996 120.400 0.017 0.000 2.456 80 D HA 0.118 nan 4.640 nan 0.000 0.219 80 D C -0.910 175.397 176.300 0.013 0.000 1.126 80 D CA -0.561 53.449 54.000 0.016 0.000 0.890 80 D CB -0.316 40.496 40.800 0.020 0.000 1.025 80 D HN 0.048 8.429 8.370 0.018 0.000 0.511 81 V N 5.574 125.495 119.914 0.011 0.000 2.427 81 V HA 0.146 nan 4.120 nan 0.000 0.286 81 V C 0.267 176.365 176.094 0.008 0.000 1.034 81 V CA -0.756 61.549 62.300 0.009 0.000 0.893 81 V CB 2.409 34.237 31.823 0.008 0.000 0.982 81 V HN -0.103 8.094 8.190 0.011 0.000 0.452 82 T N 8.199 122.757 114.554 0.007 0.000 2.793 82 T HA -0.086 nan 4.350 nan 0.000 0.289 82 T C 0.973 175.676 174.700 0.005 0.000 0.956 82 T CA 2.102 64.206 62.100 0.006 0.000 1.177 82 T CB -0.388 68.483 68.868 0.005 0.000 0.897 82 T HN 0.542 8.786 8.240 0.007 0.000 0.533 83 G N 6.527 115.330 108.800 0.005 0.000 2.143 83 G HA2 -0.302 nan 3.960 nan 0.000 0.249 83 G HA3 -0.302 nan 3.960 nan 0.000 0.249 83 G C -0.166 174.736 174.900 0.003 0.000 0.981 83 G CA -0.306 44.796 45.100 0.003 0.000 0.665 83 G HN 0.421 8.714 8.290 0.005 0.000 0.528 84 G N -0.446 108.357 108.800 0.005 0.000 2.606 84 G HA2 -0.075 nan 3.960 nan 0.000 0.252 84 G HA3 -0.075 nan 3.960 nan 0.000 0.252 84 G C -0.694 174.210 174.900 0.007 0.000 1.206 84 G CA -0.694 44.409 45.100 0.006 0.000 0.861 84 G HN -0.230 7.949 8.290 0.006 0.114 0.561 85 L N -0.863 120.366 121.223 0.009 0.000 2.559 85 L HA -0.092 nan 4.340 nan 0.000 0.274 85 L C -0.066 176.809 176.870 0.009 0.000 1.205 85 L CA 0.375 55.221 54.840 0.011 0.000 0.907 85 L CB 0.705 42.775 42.059 0.019 0.000 1.153 85 L HN 0.004 8.240 8.230 0.011 0.000 0.490 86 K N 3.631 124.034 120.400 0.005 0.000 2.138 86 K HA 0.036 nan 4.320 nan 0.000 0.251 86 K C -0.249 176.349 176.600 -0.004 0.000 1.015 86 K CA -0.792 55.495 56.287 -0.000 0.000 0.917 86 K CB 0.426 32.926 32.500 -0.001 0.000 1.021 86 K HN -0.119 8.135 8.250 0.005 0.000 0.485 87 K N -3.271 117.120 120.400 -0.015 0.000 3.451 87 K HA -0.487 nan 4.320 nan 0.000 0.273 87 K C -0.961 175.629 176.600 -0.015 0.000 0.944 87 K CA 0.587 56.860 56.287 -0.024 0.000 0.734 87 K CB -2.418 30.070 32.500 -0.020 0.000 1.437 87 K HN 0.162 8.850 8.250 -0.018 -0.449 0.454 88 C N -1.893 117.400 119.300 -0.012 0.000 2.379 88 C HA 0.828 nan 4.460 nan 0.000 0.323 88 C C -1.385 173.603 174.990 -0.004 0.000 1.262 88 C CA -1.736 57.282 59.018 0.001 0.000 1.581 88 C CB 2.040 29.789 27.740 0.015 0.000 2.221 88 C HN 0.005 8.223 8.230 -0.020 0.000 0.497 89 I N 7.265 127.833 120.570 -0.003 0.000 2.404 89 I HA 0.652 nan 4.170 nan 0.000 0.293 89 I C -1.932 174.180 176.117 -0.008 0.000 0.992 89 I CA -0.835 60.462 61.300 -0.006 0.000 1.149 89 I CB 2.387 40.380 38.000 -0.013 0.000 1.315 89 I HN 0.894 9.104 8.210 -0.000 0.000 0.446 90 R N 4.527 125.023 120.500 -0.007 0.000 2.744 90 R HA 0.861 nan 4.340 nan 0.000 0.279 90 R C -2.056 174.234 176.300 -0.018 0.000 0.977 90 R CA -1.389 54.701 56.100 -0.017 0.000 0.906 90 R CB 3.921 34.224 30.300 0.006 0.000 1.197 90 R HN 0.287 8.557 8.270 0.000 0.000 0.463 91 V N -2.098 117.796 119.914 -0.033 0.000 2.962 91 V HA 0.941 nan 4.120 nan 0.000 0.313 91 V C -2.376 173.717 176.094 -0.001 0.000 1.099 91 V CA -3.026 59.268 62.300 -0.011 0.000 0.971 91 V CB 3.684 35.500 31.823 -0.012 0.000 1.028 91 V HN 0.686 8.839 8.190 -0.061 0.000 0.430 92 M N 4.513 124.125 119.600 0.020 0.000 2.022 92 M HA 0.569 nan 4.480 nan 0.000 0.298 92 M C -2.172 174.156 176.300 0.047 0.000 0.909 92 M CA -0.900 54.419 55.300 0.032 0.000 0.914 92 M CB 2.589 35.205 32.600 0.027 0.000 1.486 92 M HN 0.490 8.795 8.290 0.024 0.000 0.415 93 M N 7.648 127.286 119.600 0.063 0.000 2.157 93 M HA 0.481 nan 4.480 nan 0.000 0.354 93 M C -1.878 174.463 176.300 0.068 0.000 1.170 93 M CA -0.929 54.419 55.300 0.081 0.000 1.060 93 M CB 2.707 35.374 32.600 0.112 0.000 1.615 93 M HN 0.893 9.120 8.290 0.063 0.100 0.460 94 T N 8.530 123.115 114.554 0.052 0.000 2.749 94 T HA 0.590 nan 4.350 nan 0.000 0.287 94 T C -1.462 173.251 174.700 0.021 0.000 0.970 94 T CA -0.367 61.755 62.100 0.036 0.000 0.980 94 T CB -0.016 68.867 68.868 0.025 0.000 0.924 94 T HN 0.375 8.646 8.240 0.051 0.000 0.456 95 V N 0.679 120.606 119.914 0.021 0.000 2.769 95 V HA 0.831 nan 4.120 nan 0.000 0.312 95 V C -1.836 174.258 176.094 -0.000 0.000 1.061 95 V CA -3.269 59.034 62.300 0.005 0.000 0.931 95 V CB 2.689 34.522 31.823 0.017 0.000 1.010 95 V HN 1.180 9.388 8.190 0.030 0.000 0.433 96 Q N 3.951 123.743 119.800 -0.014 0.000 2.262 96 Q HA 0.036 nan 4.340 nan 0.000 0.272 96 Q C -1.280 174.716 176.000 -0.007 0.000 1.076 96 Q CA 1.010 56.805 55.803 -0.013 0.000 0.905 96 Q CB 0.495 29.219 28.738 -0.023 0.000 1.182 96 Q HN 0.287 8.541 8.270 -0.026 0.000 0.390 97 T N 8.022 122.575 114.554 -0.002 0.000 2.840 97 T HA 0.253 nan 4.350 nan 0.000 0.317 97 T C -1.838 172.860 174.700 -0.004 0.000 1.401 97 T CA -0.602 61.497 62.100 -0.002 0.000 1.028 97 T CB 1.741 70.612 68.868 0.004 0.000 1.317 97 T HN 0.377 8.616 8.240 -0.001 0.000 0.495 98 D N 1.564 121.958 120.400 -0.009 0.000 2.407 98 D HA 0.170 nan 4.640 nan 0.000 0.208 98 D C 0.849 177.143 176.300 -0.010 0.000 1.083 98 D CA 0.284 54.279 54.000 -0.009 0.000 0.844 98 D CB 0.487 41.278 40.800 -0.014 0.000 0.967 98 D HN 0.210 8.573 8.370 -0.012 0.000 0.506 99 V N 3.412 123.320 119.914 -0.011 0.000 2.673 99 V HA 0.011 nan 4.120 nan 0.000 0.303 99 V C -2.080 174.013 176.094 -0.001 0.000 1.046 99 V CA -1.390 60.904 62.300 -0.011 0.000 1.126 99 V CB -0.251 31.563 31.823 -0.014 0.000 0.934 99 V HN -0.565 7.571 8.190 -0.009 0.049 0.487 100 P HA -0.012 nan 4.420 nan 0.000 0.265 100 P C 0.245 177.557 177.300 0.020 0.000 1.193 100 P CA 0.432 63.538 63.100 0.010 0.000 0.765 100 P CB 0.674 32.380 31.700 0.009 0.000 0.823 101 Q N 4.232 124.052 119.800 0.032 0.000 2.156 101 Q HA -0.454 nan 4.340 nan 0.000 0.211 101 Q C 1.210 177.256 176.000 0.077 0.000 0.995 101 Q CA 3.674 59.512 55.803 0.057 0.000 0.877 101 Q CB -0.165 28.606 28.738 0.055 0.000 0.920 101 Q HN 0.667 8.953 8.270 0.028 0.000 0.416 102 D N -6.133 114.301 120.400 0.057 0.000 2.349 102 D HA -0.105 nan 4.640 nan 0.000 0.224 102 D C 0.783 177.110 176.300 0.045 0.000 1.029 102 D CA 1.536 55.573 54.000 0.061 0.000 0.879 102 D CB -1.055 39.771 40.800 0.044 0.000 0.906 102 D HN 0.170 8.543 8.370 0.042 0.022 0.528 103 Q N -2.448 117.366 119.800 0.024 0.000 2.246 103 Q HA 0.051 nan 4.340 nan 0.000 0.222 103 Q C 0.073 176.056 176.000 -0.029 0.000 0.851 103 Q CA -0.648 55.157 55.803 0.004 0.000 0.945 103 Q CB 1.868 30.607 28.738 0.001 0.000 1.122 103 Q HN -0.152 7.934 8.270 0.024 0.198 0.508 104 I N 0.578 121.112 120.570 -0.059 0.000 2.710 104 I HA -0.178 nan 4.170 nan 0.000 0.286 104 I C -0.574 175.357 176.117 -0.310 0.000 1.181 104 I CA 0.562 61.754 61.300 -0.180 0.000 1.430 104 I CB -0.202 37.662 38.000 -0.227 0.000 1.367 104 I HN -0.644 7.556 8.210 -0.017 0.000 0.577 105 R N 6.676 127.019 120.500 -0.260 0.000 2.235 105 R HA 0.049 nan 4.340 nan 0.000 0.338 105 R C -0.894 175.248 176.300 -0.263 0.000 1.087 105 R CA -1.348 54.647 56.100 -0.174 0.000 0.948 105 R CB -0.604 29.659 30.300 -0.062 0.000 1.099 105 R HN 0.011 8.489 8.270 -0.194 -0.324 0.483 106 H N 3.895 123.004 119.070 0.065 0.000 2.511 106 H HA 0.104 nan 4.556 nan 0.000 0.346 106 H C -0.280 175.050 175.328 0.003 0.000 1.128 106 H CA 0.544 56.611 56.048 0.032 0.000 1.342 106 H CB 1.476 31.315 29.762 0.128 0.000 1.470 106 H HN -0.115 8.175 8.280 0.016 0.000 0.546 107 V N 3.322 123.188 119.914 -0.079 0.000 2.487 107 V HA 0.287 nan 4.120 nan 0.000 0.298 107 V C -1.786 174.112 176.094 -0.326 0.000 1.028 107 V CA -0.587 61.659 62.300 -0.089 0.000 0.860 107 V CB 2.285 34.066 31.823 -0.070 0.000 0.991 107 V HN 0.395 8.480 8.190 -0.175 0.000 0.427 108 Y N 4.794 125.116 120.300 0.037 0.000 2.326 108 Y HA 0.605 nan 4.550 nan 0.000 0.329 108 Y C -0.887 175.021 175.900 0.013 0.000 0.973 108 Y CA -0.910 57.205 58.100 0.024 0.000 1.162 108 Y CB 2.029 40.504 38.460 0.024 0.000 1.147 108 Y HN 0.182 8.589 8.280 0.211 0.000 0.456 109 L N 2.667 123.952 121.223 0.103 0.000 2.301 109 L HA 0.329 nan 4.340 nan 0.000 0.264 109 L C -0.393 176.512 176.870 0.058 0.000 1.016 109 L CA -1.272 53.605 54.840 0.061 0.000 0.821 109 L CB 2.585 44.654 42.059 0.016 0.000 1.346 109 L HN 0.917 9.193 8.230 0.076 0.000 0.429 110 E N -2.503 117.719 120.200 0.038 0.000 3.180 110 E HA -0.466 nan 4.350 nan 0.000 0.321 110 E C 1.584 178.204 176.600 0.033 0.000 1.452 110 E CA 2.266 58.683 56.400 0.027 0.000 1.710 110 E CB -1.260 28.451 29.700 0.018 0.000 1.867 110 E HN 0.322 8.702 8.360 0.033 0.000 0.513 111 K N 0.522 120.939 120.400 0.029 0.000 2.432 111 K HA -0.108 nan 4.320 nan 0.000 0.196 111 K C 1.940 178.565 176.600 0.041 0.000 1.038 111 K CA 1.776 58.079 56.287 0.027 0.000 0.986 111 K CB -0.032 32.478 32.500 0.018 0.000 0.782 111 K HN 0.155 8.419 8.250 0.024 0.000 0.485 112 A N -0.431 122.431 122.820 0.069 0.000 2.172 112 A HA -0.015 nan 4.320 nan 0.000 0.216 112 A C 1.567 179.231 177.584 0.132 0.000 1.154 112 A CA 2.261 54.371 52.037 0.121 0.000 0.701 112 A CB -0.773 18.335 19.000 0.180 0.000 0.789 112 A HN -0.310 7.821 8.150 0.065 0.058 0.465 113 V N -5.636 114.334 119.914 0.093 0.000 2.828 113 V HA -0.221 nan 4.120 nan 0.000 0.260 113 V C 0.976 177.049 176.094 -0.035 0.000 1.101 113 V CA 2.592 64.925 62.300 0.055 0.000 1.123 113 V CB -1.192 30.659 31.823 0.046 0.000 0.704 113 V HN -0.583 7.605 8.190 0.079 0.048 0.493 114 V N -0.935 118.961 119.914 -0.030 0.000 2.951 114 V HA -0.161 nan 4.120 nan 0.000 0.255 114 V C 1.331 177.363 176.094 -0.103 0.000 1.088 114 V CA 2.018 64.286 62.300 -0.054 0.000 1.109 114 V CB 0.110 31.918 31.823 -0.025 0.000 0.724 114 V HN -0.519 7.616 8.190 0.002 0.056 0.471 115 L N 0.517 121.657 121.223 -0.138 0.000 2.005 115 L HA -0.259 nan 4.340 nan 0.000 0.207 115 L C 0.398 177.093 176.870 -0.293 0.000 1.072 115 L CA 2.274 57.009 54.840 -0.174 0.000 0.744 115 L CB 0.413 42.412 42.059 -0.100 0.000 0.895 115 L HN -0.192 7.814 8.230 -0.103 0.162 0.433 116 R N -3.553 116.607 120.500 -0.567 0.000 2.547 116 R HA 0.348 nan 4.340 nan 0.000 0.280 116 R C -1.597 174.476 176.300 -0.378 0.000 1.630 116 R CA -3.185 52.634 56.100 -0.467 0.000 1.470 116 R CB -0.065 29.885 30.300 -0.583 0.000 1.178 116 R HN -0.360 7.432 8.270 -0.796 0.000 0.591 117 P HA -0.056 nan 4.420 nan 0.000 0.299 117 P C -1.390 175.865 177.300 -0.075 0.000 1.515 117 P CA 0.907 63.934 63.100 -0.123 0.000 0.770 117 P CB -1.385 30.265 31.700 -0.083 0.000 1.614 118 D N -3.372 116.983 120.400 -0.074 0.000 3.484 118 D HA -0.024 nan 4.640 nan 0.000 0.315 118 D C -1.852 174.461 176.300 0.022 0.000 1.516 118 D CA -0.113 53.875 54.000 -0.020 0.000 0.755 118 D CB 0.508 41.293 40.800 -0.026 0.000 1.306 118 D HN 0.110 8.327 8.370 -0.121 0.081 0.615 119 L N 0.000 121.264 121.223 0.069 0.000 2.949 119 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L CA 0.000 54.957 54.840 0.195 0.000 0.813 119 L CB 0.000 42.168 42.059 0.182 0.000 0.961 119 L HN 0.000 8.267 8.230 0.062 0.000 0.502