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_B DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPD 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 0.000 176.307 176.300 0.011 0.000 1.140 2 M CA 0.000 55.306 55.300 0.010 0.000 0.988 2 M CB 0.000 32.608 32.600 0.013 0.000 1.302 3 I N -3.528 117.051 120.570 0.014 0.000 2.582 3 I HA 0.734 nan 4.170 nan 0.000 0.292 3 I C -2.069 174.063 176.117 0.024 0.000 1.066 3 I CA -0.803 60.506 61.300 0.016 0.000 1.053 3 I CB 3.256 41.262 38.000 0.010 0.000 1.241 3 I HN -0.014 8.205 8.210 0.015 0.000 0.421 4 R N 4.234 124.753 120.500 0.032 0.000 2.888 4 R HA 0.461 nan 4.340 nan 0.000 0.264 4 R C -1.525 174.809 176.300 0.058 0.000 1.045 4 R CA -1.827 54.301 56.100 0.046 0.000 0.962 4 R CB 4.871 35.201 30.300 0.050 0.000 1.210 4 R HN 0.801 8.982 8.270 0.029 0.107 0.479 5 G N -1.190 107.660 108.800 0.082 0.000 2.416 5 G HA2 0.775 nan 3.960 nan 0.000 0.329 5 G HA3 0.775 nan 3.960 nan 0.000 0.329 5 G C -2.134 172.859 174.900 0.156 0.000 1.173 5 G CA -1.588 43.569 45.100 0.096 0.000 0.929 5 G HN 0.157 8.503 8.290 0.093 0.000 0.475 6 I N 0.145 120.799 120.570 0.139 0.000 2.474 6 I HA 0.317 nan 4.170 nan 0.000 0.294 6 I C -1.298 174.940 176.117 0.202 0.000 1.005 6 I CA -1.011 60.398 61.300 0.181 0.000 1.113 6 I CB 3.217 41.249 38.000 0.053 0.000 1.289 6 I HN 0.748 8.909 8.210 0.104 0.111 0.436 7 R N 4.259 124.974 120.500 0.358 0.000 2.589 7 R HA 0.788 nan 4.340 nan 0.000 0.293 7 R C -0.987 175.292 176.300 -0.034 0.000 0.963 7 R CA -2.300 53.876 56.100 0.126 0.000 0.905 7 R CB 2.936 33.286 30.300 0.084 0.000 1.144 7 R HN 0.563 9.185 8.270 0.586 0.000 0.459 8 G N -0.806 107.886 108.800 -0.180 0.000 2.642 8 G HA2 0.895 nan 3.960 nan 0.000 0.293 8 G HA3 0.895 nan 3.960 nan 0.000 0.293 8 G C -3.039 171.600 174.900 -0.435 0.000 1.341 8 G CA -1.037 43.864 45.100 -0.332 0.000 0.916 8 G HN 0.272 8.481 8.290 -0.134 0.000 0.474 9 A N -1.387 121.130 122.820 -0.506 0.000 2.517 9 A HA 0.919 nan 4.320 nan 0.000 0.297 9 A C -2.692 174.794 177.584 -0.163 0.000 1.050 9 A CA -0.511 51.340 52.037 -0.310 0.000 0.694 9 A CB 2.951 21.764 19.000 -0.313 0.000 1.277 9 A HN 0.120 7.945 8.150 -0.542 0.000 0.400 10 T N 0.702 115.205 114.554 -0.084 0.000 2.787 10 T HA 0.635 nan 4.350 nan 0.000 0.297 10 T C -2.585 172.100 174.700 -0.025 0.000 1.221 10 T CA -1.445 60.628 62.100 -0.046 0.000 1.006 10 T CB 2.895 71.730 68.868 -0.055 0.000 1.328 10 T HN 0.594 8.789 8.240 -0.076 0.000 0.509 11 T N -1.046 113.499 114.554 -0.015 0.000 2.909 11 T HA 0.833 nan 4.350 nan 0.000 0.299 11 T C -1.262 173.429 174.700 -0.015 0.000 1.073 11 T CA -1.849 60.244 62.100 -0.012 0.000 0.999 11 T CB 2.769 71.636 68.868 -0.001 0.000 1.098 11 T HN -0.245 7.986 8.240 -0.015 0.000 0.477 12 V N -3.716 116.187 119.914 -0.017 0.000 2.850 12 V HA 0.562 nan 4.120 nan 0.000 0.315 12 V C -1.089 174.998 176.094 -0.012 0.000 1.064 12 V CA -3.099 59.190 62.300 -0.017 0.000 0.979 12 V CB 1.704 33.514 31.823 -0.023 0.000 1.039 12 V HN 0.000 8.179 8.190 -0.018 0.000 0.452 13 E N 2.678 122.872 120.200 -0.010 0.000 2.442 13 E HA -0.056 nan 4.350 nan 0.000 0.195 13 E C 0.189 176.785 176.600 -0.007 0.000 1.030 13 E CA 0.613 57.009 56.400 -0.007 0.000 0.869 13 E CB 1.068 30.764 29.700 -0.006 0.000 0.857 13 E HN 0.142 8.933 8.360 -0.011 -0.439 0.505 14 R N -2.675 117.819 120.500 -0.009 0.000 2.643 14 R HA 0.178 nan 4.340 nan 0.000 0.269 14 R C -2.019 174.274 176.300 -0.012 0.000 1.037 14 R CA -1.024 55.072 56.100 -0.007 0.000 0.894 14 R CB 2.851 33.147 30.300 -0.006 0.000 1.238 14 R HN -0.523 7.852 8.270 -0.012 -0.112 0.459 15 D N 2.615 123.011 120.400 -0.007 0.000 2.508 15 D HA 0.009 nan 4.640 nan 0.000 0.224 15 D C -1.109 175.185 176.300 -0.010 0.000 1.171 15 D CA -0.016 53.976 54.000 -0.012 0.000 1.006 15 D CB -0.505 40.298 40.800 0.004 0.000 1.073 15 D HN 0.205 8.575 8.370 0.000 0.000 0.513 16 T N 5.708 120.251 114.554 -0.017 0.000 2.881 16 T HA 0.240 nan 4.350 nan 0.000 0.290 16 T C -0.245 174.441 174.700 -0.022 0.000 1.000 16 T CA -0.780 61.310 62.100 -0.016 0.000 0.978 16 T CB 2.746 71.606 68.868 -0.013 0.000 0.997 16 T HN -0.304 7.891 8.240 -0.021 0.033 0.443 17 E N 7.383 127.569 120.200 -0.023 0.000 2.114 17 E HA -0.522 nan 4.350 nan 0.000 0.199 17 E C 1.345 177.933 176.600 -0.020 0.000 1.008 17 E CA 4.585 60.971 56.400 -0.024 0.000 0.810 17 E CB -0.001 29.686 29.700 -0.021 0.000 0.739 17 E HN 0.606 8.953 8.360 -0.022 0.000 0.456 18 E N -1.946 118.244 120.200 -0.018 0.000 2.077 18 E HA -0.289 nan 4.350 nan 0.000 0.193 18 E C 2.200 178.787 176.600 -0.021 0.000 0.989 18 E CA 3.222 59.611 56.400 -0.018 0.000 0.800 18 E CB -0.439 29.251 29.700 -0.015 0.000 0.746 18 E HN 0.333 8.683 8.360 -0.017 0.000 0.452 19 E N -0.251 119.937 120.200 -0.020 0.000 2.107 19 E HA -0.212 nan 4.350 nan 0.000 0.191 19 E C 2.691 179.275 176.600 -0.026 0.000 0.982 19 E CA 2.622 59.009 56.400 -0.022 0.000 0.809 19 E CB -0.008 29.680 29.700 -0.019 0.000 0.756 19 E HN -0.715 7.634 8.360 -0.019 0.000 0.459 20 I N 0.519 121.073 120.570 -0.027 0.000 2.179 20 I HA -0.489 nan 4.170 nan 0.000 0.242 20 I C 1.968 178.067 176.117 -0.030 0.000 1.088 20 I CA 4.375 65.657 61.300 -0.030 0.000 1.357 20 I CB 0.004 37.985 38.000 -0.032 0.000 1.051 20 I HN -0.033 8.161 8.210 -0.026 0.000 0.409 21 L N -2.108 119.099 121.223 -0.027 0.000 2.072 21 L HA -0.427 nan 4.340 nan 0.000 0.205 21 L C 2.038 178.884 176.870 -0.040 0.000 1.079 21 L CA 3.258 58.080 54.840 -0.030 0.000 0.752 21 L CB -0.771 41.273 42.059 -0.024 0.000 0.906 21 L HN -0.259 7.957 8.230 -0.024 0.000 0.436 22 Q N -0.076 119.702 119.800 -0.036 0.000 2.020 22 Q HA -0.373 nan 4.340 nan 0.000 0.202 22 Q C 2.429 178.402 176.000 -0.045 0.000 0.982 22 Q CA 3.702 59.482 55.803 -0.039 0.000 0.838 22 Q CB -0.119 28.601 28.738 -0.031 0.000 0.899 22 Q HN 0.431 8.576 8.270 -0.031 0.106 0.423 23 K N -2.206 118.170 120.400 -0.040 0.000 2.211 23 K HA -0.187 nan 4.320 nan 0.000 0.203 23 K C 2.771 179.339 176.600 -0.054 0.000 1.050 23 K CA 2.361 58.622 56.287 -0.043 0.000 0.945 23 K CB -0.336 32.143 32.500 -0.035 0.000 0.732 23 K HN 0.050 8.170 8.250 -0.035 0.108 0.451 24 T N 3.265 117.785 114.554 -0.056 0.000 2.770 24 T HA -0.175 nan 4.350 nan 0.000 0.263 24 T C 1.345 175.989 174.700 -0.094 0.000 1.039 24 T CA 4.791 66.850 62.100 -0.068 0.000 1.142 24 T CB -0.375 68.459 68.868 -0.057 0.000 0.868 24 T HN 0.121 8.331 8.240 -0.049 0.000 0.435 25 K N 1.663 122.005 120.400 -0.096 0.000 2.074 25 K HA -0.506 nan 4.320 nan 0.000 0.209 25 K C 1.875 178.402 176.600 -0.122 0.000 1.048 25 K CA 3.734 59.945 56.287 -0.125 0.000 0.926 25 K CB -0.212 32.225 32.500 -0.104 0.000 0.713 25 K HN 0.028 8.231 8.250 -0.079 0.000 0.444 26 Q N -2.834 116.912 119.800 -0.089 0.000 2.226 26 Q HA -0.303 nan 4.340 nan 0.000 0.204 26 Q C 2.739 178.689 176.000 -0.084 0.000 0.975 26 Q CA 2.618 58.374 55.803 -0.078 0.000 0.866 26 Q CB -0.084 28.620 28.738 -0.056 0.000 0.915 26 Q HN -0.165 8.059 8.270 -0.077 0.000 0.440 27 L N 0.449 121.618 121.223 -0.091 0.000 2.007 27 L HA -0.231 nan 4.340 nan 0.000 0.205 27 L C 0.970 177.772 176.870 -0.114 0.000 1.073 27 L CA 2.653 57.436 54.840 -0.095 0.000 0.744 27 L CB -0.311 41.689 42.059 -0.098 0.000 0.898 27 L HN -0.582 7.452 8.230 -0.090 0.142 0.435 28 L N -1.644 119.491 121.223 -0.146 0.000 2.021 28 L HA -0.628 nan 4.340 nan 0.000 0.215 28 L C 2.198 178.947 176.870 -0.202 0.000 1.074 28 L CA 3.729 58.446 54.840 -0.205 0.000 0.760 28 L CB -0.690 41.190 42.059 -0.298 0.000 0.889 28 L HN 0.284 8.430 8.230 -0.141 0.000 0.433 29 E N -2.346 117.746 120.200 -0.179 0.000 2.118 29 E HA -0.423 nan 4.350 nan 0.000 0.195 29 E C 2.437 178.982 176.600 -0.091 0.000 0.992 29 E CA 3.287 59.606 56.400 -0.135 0.000 0.804 29 E CB -0.390 29.246 29.700 -0.107 0.000 0.741 29 E HN 0.263 8.519 8.360 -0.174 0.000 0.458 30 K N -0.238 120.111 120.400 -0.084 0.000 2.076 30 K HA -0.148 nan 4.320 nan 0.000 0.204 30 K C 2.073 178.632 176.600 -0.068 0.000 1.051 30 K CA 2.076 58.324 56.287 -0.065 0.000 0.949 30 K CB -0.495 31.972 32.500 -0.055 0.000 0.726 30 K HN -0.480 7.567 8.250 -0.094 0.147 0.443 31 I N 0.349 120.877 120.570 -0.071 0.000 2.179 31 I HA -0.533 nan 4.170 nan 0.000 0.242 31 I C 2.051 178.139 176.117 -0.048 0.000 1.088 31 I CA 4.394 65.659 61.300 -0.058 0.000 1.357 31 I CB -0.014 37.959 38.000 -0.046 0.000 1.051 31 I HN -0.228 7.933 8.210 -0.082 0.000 0.409 32 I N -1.530 119.025 120.570 -0.025 0.000 2.286 32 I HA -0.604 nan 4.170 nan 0.000 0.248 32 I C 2.185 178.283 176.117 -0.031 0.000 1.115 32 I CA 4.381 65.700 61.300 0.031 0.000 1.392 32 I CB -0.465 37.575 38.000 0.066 0.000 1.065 32 I HN -0.158 8.021 8.210 -0.052 0.000 0.418 33 E N 0.481 120.642 120.200 -0.065 0.000 2.015 33 E HA -0.329 nan 4.350 nan 0.000 0.191 33 E C 2.848 179.315 176.600 -0.222 0.000 0.991 33 E CA 3.373 59.718 56.400 -0.092 0.000 0.802 33 E CB -0.160 29.504 29.700 -0.060 0.000 0.759 33 E HN -0.307 7.922 8.360 -0.059 0.095 0.447 34 E N -0.577 119.508 120.200 -0.191 0.000 2.118 34 E HA -0.262 nan 4.350 nan 0.000 0.195 34 E C 1.942 178.297 176.600 -0.407 0.000 0.992 34 E CA 2.290 58.547 56.400 -0.238 0.000 0.804 34 E CB -0.362 29.259 29.700 -0.132 0.000 0.741 34 E HN 0.086 8.371 8.360 -0.125 0.000 0.458 35 N N -4.014 114.503 118.700 -0.304 0.000 2.236 35 N HA 0.099 nan 4.740 nan 0.000 0.196 35 N C -1.310 174.098 175.510 -0.171 0.000 1.114 35 N CA 0.248 53.169 53.050 -0.215 0.000 0.859 35 N CB 0.784 39.229 38.487 -0.070 0.000 0.982 35 N HN -0.159 7.880 8.380 -0.209 0.215 0.493 36 H N -3.535 115.555 119.070 0.032 0.000 2.741 36 H HA -0.374 nan 4.556 nan 0.000 0.305 36 H C -0.928 174.432 175.328 0.054 0.000 1.169 36 H CA 0.757 56.828 56.048 0.039 0.000 1.144 36 H CB -3.027 26.749 29.762 0.023 0.000 1.397 36 H HN -0.432 7.363 8.280 -0.526 0.169 0.409 37 T N 1.605 116.230 114.554 0.118 0.000 2.884 37 T HA -0.006 nan 4.350 nan 0.000 0.298 37 T C -0.338 174.451 174.700 0.148 0.000 0.998 37 T CA 1.321 63.501 62.100 0.133 0.000 1.124 37 T CB 0.419 69.393 68.868 0.178 0.000 0.931 37 T HN -0.446 7.732 8.240 0.078 0.109 0.531 38 K N 4.286 124.713 120.400 0.045 0.000 2.203 38 K HA 0.591 nan 4.320 nan 0.000 0.251 38 K C -0.162 176.291 176.600 -0.244 0.000 0.944 38 K CA -3.764 52.508 56.287 -0.026 0.000 0.829 38 K CB -0.162 32.323 32.500 -0.026 0.000 1.125 38 K HN -0.562 7.907 8.250 0.019 -0.208 0.430 39 P HA -0.227 nan 4.420 nan 0.000 0.217 39 P C 0.897 177.904 177.300 -0.490 0.000 1.148 39 P CA 2.515 65.061 63.100 -0.922 0.000 0.828 39 P CB 0.103 31.213 31.700 -0.983 0.000 0.783 40 E N -2.770 117.265 120.200 -0.274 0.000 2.481 40 E HA -0.130 nan 4.350 nan 0.000 0.195 40 E C 0.515 177.036 176.600 -0.131 0.000 1.047 40 E CA 1.583 57.881 56.400 -0.170 0.000 0.867 40 E CB -1.452 28.178 29.700 -0.117 0.000 0.858 40 E HN 0.412 8.586 8.360 -0.238 0.044 0.513 41 D N 0.022 120.340 120.400 -0.137 0.000 2.323 41 D HA 0.076 nan 4.640 nan 0.000 0.209 41 D C -1.171 175.078 176.300 -0.085 0.000 0.973 41 D CA 1.024 54.974 54.000 -0.085 0.000 0.874 41 D CB 0.723 41.492 40.800 -0.052 0.000 0.930 41 D HN -0.005 8.101 8.370 -0.174 0.160 0.521 42 V N 0.677 120.505 119.914 -0.143 0.000 2.432 42 V HA 0.033 nan 4.120 nan 0.000 0.271 42 V C 0.807 176.860 176.094 -0.068 0.000 1.046 42 V CA 0.972 63.209 62.300 -0.104 0.000 0.945 42 V CB 0.302 32.014 31.823 -0.187 0.000 0.992 42 V HN -0.666 7.232 8.190 -0.218 0.162 0.471 43 V N 8.300 128.199 119.914 -0.025 0.000 2.302 43 V HA -0.105 nan 4.120 nan 0.000 0.243 43 V C -0.140 175.954 176.094 -0.000 0.000 1.036 43 V CA 2.538 64.831 62.300 -0.013 0.000 1.020 43 V CB 0.493 32.316 31.823 -0.000 0.000 0.657 43 V HN 0.966 9.149 8.190 -0.012 0.000 0.453 44 Q N -8.128 111.682 119.800 0.017 0.000 2.829 44 Q HA 0.331 nan 4.340 nan 0.000 0.296 44 Q C -2.673 173.359 176.000 0.053 0.000 0.893 44 Q CA -0.732 55.090 55.803 0.032 0.000 0.772 44 Q CB 2.954 31.705 28.738 0.021 0.000 1.489 44 Q HN -0.747 7.537 8.270 0.022 0.000 0.420 45 M N -0.295 119.341 119.600 0.060 0.000 2.518 45 M HA 0.730 nan 4.480 nan 0.000 0.300 45 M C -2.465 173.857 176.300 0.035 0.000 1.175 45 M CA -0.861 54.478 55.300 0.065 0.000 0.890 45 M CB 4.422 37.084 32.600 0.104 0.000 1.710 45 M HN 0.335 8.655 8.290 0.051 0.000 0.453 46 L N 2.261 123.500 121.223 0.026 0.000 2.356 46 L HA 0.739 nan 4.340 nan 0.000 0.277 46 L C -1.906 174.969 176.870 0.008 0.000 0.996 46 L CA -0.879 53.969 54.840 0.012 0.000 0.822 46 L CB 2.861 44.927 42.059 0.012 0.000 1.256 46 L HN 0.751 8.892 8.230 0.031 0.108 0.413 47 L N 3.761 124.986 121.223 0.004 0.000 2.356 47 L HA 0.611 nan 4.340 nan 0.000 0.277 47 L C -1.846 175.030 176.870 0.011 0.000 0.996 47 L CA -0.962 53.880 54.840 0.003 0.000 0.822 47 L CB 2.619 44.681 42.059 0.006 0.000 1.256 47 L HN 0.540 8.771 8.230 0.002 0.000 0.413 48 S N 2.000 117.702 115.700 0.004 0.000 2.532 48 S HA 0.819 nan 4.470 nan 0.000 0.301 48 S C -1.505 173.095 174.600 -0.000 0.000 1.083 48 S CA -1.971 56.234 58.200 0.009 0.000 1.025 48 S CB 2.510 65.714 63.200 0.006 0.000 1.056 48 S HN 0.678 8.878 8.310 -0.006 0.106 0.494 49 A N 1.034 123.854 122.820 -0.001 0.000 2.350 49 A HA 0.794 nan 4.320 nan 0.000 0.324 49 A C -0.686 176.877 177.584 -0.034 0.000 1.118 49 A CA -1.777 50.243 52.037 -0.027 0.000 0.783 49 A CB 2.675 21.646 19.000 -0.047 0.000 1.236 49 A HN 0.350 8.506 8.150 0.010 0.000 0.457 50 T N -0.335 114.195 114.554 -0.039 0.000 2.734 50 T HA 0.101 nan 4.350 nan 0.000 0.314 50 T C -0.226 174.441 174.700 -0.055 0.000 1.057 50 T CA -1.760 60.321 62.100 -0.032 0.000 1.047 50 T CB -1.357 67.498 68.868 -0.022 0.000 0.991 50 T HN 0.306 8.522 8.240 -0.040 0.000 0.540 51 P HA 0.107 nan 4.420 nan 0.000 0.258 51 P C -1.696 175.611 177.300 0.010 0.000 1.559 51 P CA 0.283 63.377 63.100 -0.010 0.000 0.855 51 P CB -1.003 30.716 31.700 0.033 0.000 1.594 52 D N -2.495 117.853 120.400 -0.086 0.000 2.562 52 D HA 0.026 nan 4.640 nan 0.000 0.246 52 D C -1.094 175.095 176.300 -0.184 0.000 1.347 52 D CA -0.869 53.128 54.000 -0.005 0.000 0.800 52 D CB 0.674 41.488 40.800 0.023 0.000 1.111 52 D HN -0.081 8.099 8.370 -0.138 0.108 0.508 53 L N -0.170 120.759 121.223 -0.490 0.000 2.356 53 L HA 0.286 nan 4.340 nan 0.000 0.277 53 L C -0.676 175.757 176.870 -0.729 0.000 0.996 53 L CA -0.631 53.975 54.840 -0.390 0.000 0.822 53 L CB 2.445 44.377 42.059 -0.212 0.000 1.256 53 L HN -0.745 7.153 8.230 -0.554 0.000 0.413 54 H N 2.993 122.018 119.070 -0.075 0.000 3.794 54 H HA 0.118 nan 4.556 nan 0.000 0.258 54 H C 0.241 175.481 175.328 -0.146 0.000 1.120 54 H CA 0.370 56.349 56.048 -0.114 0.000 1.166 54 H CB 1.289 30.999 29.762 -0.086 0.000 1.517 54 H HN 0.273 9.019 8.280 -0.114 -0.534 0.615 55 A N 1.371 124.167 122.820 -0.039 0.000 1.873 55 A HA -0.224 nan 4.320 nan 0.000 0.218 55 A C -0.786 176.733 177.584 -0.107 0.000 1.193 55 A CA 2.450 54.454 52.037 -0.055 0.000 0.629 55 A CB 0.543 19.519 19.000 -0.040 0.000 0.826 55 A HN -0.260 8.344 8.150 -0.036 -0.475 0.447 56 V N -5.122 114.708 119.914 -0.140 0.000 3.216 56 V HA 0.188 nan 4.120 nan 0.000 0.302 56 V C -2.129 173.869 176.094 -0.161 0.000 1.286 56 V CA -1.334 60.873 62.300 -0.154 0.000 1.048 56 V CB 2.669 34.464 31.823 -0.047 0.000 1.081 56 V HN -0.674 7.436 8.190 -0.133 0.000 0.442 57 F N 2.183 122.123 119.950 -0.016 0.000 2.443 57 F HA 0.365 nan 4.527 nan 0.000 0.353 57 F C -0.049 175.734 175.800 -0.029 0.000 1.101 57 F CA -2.558 55.429 58.000 -0.022 0.000 1.226 57 F CB -0.659 38.333 39.000 -0.014 0.000 1.140 57 F HN -0.002 8.310 8.300 0.021 0.000 0.557 58 P HA -0.286 nan 4.420 nan 0.000 0.218 58 P C -0.050 177.278 177.300 0.048 0.000 1.148 58 P CA 2.171 65.307 63.100 0.060 0.000 0.822 58 P CB -0.086 31.633 31.700 0.031 0.000 0.784 59 A N -4.135 118.723 122.820 0.064 0.000 2.234 59 A HA -0.221 nan 4.320 nan 0.000 0.216 59 A C 1.209 178.805 177.584 0.019 0.000 1.167 59 A CA 2.110 54.160 52.037 0.022 0.000 0.698 59 A CB -0.945 18.048 19.000 -0.012 0.000 0.779 59 A HN -0.401 7.784 8.150 0.104 0.027 0.475 60 K N -2.393 118.034 120.400 0.044 0.000 2.228 60 K HA -0.138 nan 4.320 nan 0.000 0.202 60 K C 2.148 178.746 176.600 -0.003 0.000 1.051 60 K CA 1.985 58.291 56.287 0.032 0.000 0.960 60 K CB 0.242 32.778 32.500 0.060 0.000 0.743 60 K HN -0.646 7.563 8.250 0.075 0.086 0.458 61 A N -0.742 122.066 122.820 -0.018 0.000 2.070 61 A HA -0.118 nan 4.320 nan 0.000 0.220 61 A C 2.381 179.909 177.584 -0.093 0.000 1.159 61 A CA 2.747 54.751 52.037 -0.055 0.000 0.656 61 A CB -0.587 18.373 19.000 -0.066 0.000 0.800 61 A HN -0.064 7.973 8.150 -0.005 0.110 0.453 62 V N -1.039 118.827 119.914 -0.079 0.000 2.667 62 V HA -0.280 nan 4.120 nan 0.000 0.252 62 V C 1.758 177.821 176.094 -0.051 0.000 1.065 62 V CA 3.030 65.269 62.300 -0.102 0.000 1.083 62 V CB -0.984 30.837 31.823 -0.003 0.000 0.692 62 V HN -0.690 7.318 8.190 -0.045 0.155 0.468 63 R N -0.076 120.409 120.500 -0.025 0.000 2.316 63 R HA -0.156 nan 4.340 nan 0.000 0.202 63 R C 0.441 176.728 176.300 -0.022 0.000 1.029 63 R CA 1.839 57.931 56.100 -0.012 0.000 1.018 63 R CB -0.343 29.950 30.300 -0.012 0.000 0.888 63 R HN -0.383 7.727 8.270 -0.026 0.144 0.471 64 E N -1.832 118.339 120.200 -0.049 0.000 2.419 64 E HA 0.017 nan 4.350 nan 0.000 0.190 64 E C -1.022 175.530 176.600 -0.080 0.000 1.040 64 E CA -0.207 56.160 56.400 -0.054 0.000 0.900 64 E CB 0.288 29.952 29.700 -0.059 0.000 1.054 64 E HN -0.605 7.532 8.360 -0.067 0.183 0.462 65 L N 0.884 122.051 121.223 -0.094 0.000 2.316 65 L HA 0.275 nan 4.340 nan 0.000 0.280 65 L C -0.574 176.332 176.870 0.060 0.000 1.006 65 L CA -1.390 53.368 54.840 -0.136 0.000 0.836 65 L CB 1.351 43.099 42.059 -0.518 0.000 1.221 65 L HN -0.647 7.464 8.230 -0.063 0.081 0.418 66 S N 5.958 121.710 115.700 0.085 0.000 2.552 66 S HA -0.265 nan 4.470 nan 0.000 0.289 66 S C 0.661 175.415 174.600 0.257 0.000 1.304 66 S CA 2.495 60.775 58.200 0.133 0.000 1.063 66 S CB 0.507 63.761 63.200 0.089 0.000 0.848 66 S HN 0.795 9.129 8.310 0.039 0.000 0.499 67 G N 1.753 110.672 108.800 0.199 0.000 2.225 67 G HA2 -0.238 nan 3.960 nan 0.000 0.254 67 G HA3 -0.238 nan 3.960 nan 0.000 0.254 67 G C -0.117 174.887 174.900 0.173 0.000 0.988 67 G CA 0.553 45.757 45.100 0.174 0.000 0.625 67 G HN 0.376 8.750 8.290 0.140 0.000 0.527 68 W N -0.151 121.148 121.300 -0.002 0.000 3.325 68 W HA 0.160 nan 4.660 nan 0.000 0.370 68 W C 0.452 176.937 176.519 -0.056 0.000 1.169 68 W CA -1.335 56.005 57.345 -0.007 0.000 1.874 68 W CB -0.375 29.077 29.460 -0.012 0.000 1.076 68 W HN -0.134 8.272 8.180 0.472 0.057 0.684 69 Q N -0.627 119.184 119.800 0.018 0.000 2.508 69 Q HA -0.295 nan 4.340 nan 0.000 0.214 69 Q C 0.108 175.806 176.000 -0.503 0.000 0.979 69 Q CA 2.624 58.269 55.803 -0.264 0.000 0.911 69 Q CB -0.572 27.880 28.738 -0.476 0.000 0.969 69 Q HN 0.328 8.551 8.270 0.047 0.075 0.504 70 Y N -4.722 115.586 120.300 0.013 0.000 2.527 70 Y HA 0.074 nan 4.550 nan 0.000 0.247 70 Y C -0.600 175.284 175.900 -0.026 0.000 1.138 70 Y CA -0.623 57.468 58.100 -0.014 0.000 1.228 70 Y CB 0.997 39.434 38.460 -0.038 0.000 1.252 70 Y HN -0.341 7.900 8.280 0.046 0.067 0.531 71 V N 3.736 123.698 119.914 0.081 0.000 2.479 71 V HA 0.039 nan 4.120 nan 0.000 0.281 71 V C -1.841 174.298 176.094 0.074 0.000 1.031 71 V CA -1.622 60.711 62.300 0.055 0.000 1.038 71 V CB -0.854 31.027 31.823 0.096 0.000 0.981 71 V HN -0.642 7.593 8.190 0.075 0.000 0.478 72 P HA 0.163 nan 4.420 nan 0.000 0.275 72 P C -1.790 175.532 177.300 0.037 0.000 1.227 72 P CA -0.102 63.019 63.100 0.036 0.000 0.781 72 P CB 0.710 32.425 31.700 0.025 0.000 0.906 73 V N -5.676 114.246 119.914 0.014 0.000 3.012 73 V HA 0.612 nan 4.120 nan 0.000 0.307 73 V C -1.454 174.617 176.094 -0.039 0.000 1.166 73 V CA -1.627 60.675 62.300 0.004 0.000 0.974 73 V CB 3.551 35.380 31.823 0.010 0.000 1.040 73 V HN -0.118 8.071 8.190 -0.002 0.000 0.428 74 T N 2.803 117.330 114.554 -0.046 0.000 2.889 74 T HA 0.405 nan 4.350 nan 0.000 0.315 74 T C -1.967 172.696 174.700 -0.062 0.000 1.291 74 T CA 0.044 62.094 62.100 -0.084 0.000 1.028 74 T CB 2.514 71.343 68.868 -0.064 0.000 1.235 74 T HN 0.212 8.438 8.240 -0.023 0.000 0.491 75 C N 3.620 122.864 119.300 -0.093 0.000 2.423 75 C HA 0.903 nan 4.460 nan 0.000 0.378 75 C C -1.111 173.887 174.990 0.012 0.000 1.244 75 C CA -1.887 57.122 59.018 -0.015 0.000 1.978 75 C CB 2.055 29.826 27.740 0.052 0.000 2.252 75 C HN 0.332 8.470 8.230 -0.153 0.000 0.526 76 M N -3.375 116.253 119.600 0.046 0.000 2.643 76 M HA 0.314 nan 4.480 nan 0.000 0.276 76 M C -2.784 173.542 176.300 0.043 0.000 1.200 76 M CA -0.585 54.740 55.300 0.041 0.000 0.863 76 M CB 2.443 35.056 32.600 0.021 0.000 1.711 76 M HN 0.638 8.960 8.290 0.053 0.000 0.492 77 Q N 0.898 120.721 119.800 0.040 0.000 2.295 77 Q HA 0.039 nan 4.340 nan 0.000 0.259 77 Q C -0.814 175.198 176.000 0.019 0.000 0.976 77 Q CA 0.079 55.899 55.803 0.028 0.000 0.923 77 Q CB 1.086 29.844 28.738 0.034 0.000 1.185 77 Q HN 0.116 8.410 8.270 0.041 0.000 0.410 78 E N 7.317 127.524 120.200 0.011 0.000 2.398 78 E HA -0.098 nan 4.350 nan 0.000 0.263 78 E C -0.786 175.821 176.600 0.012 0.000 1.046 78 E CA -0.348 56.057 56.400 0.010 0.000 0.908 78 E CB 1.183 30.886 29.700 0.005 0.000 0.963 78 E HN 0.108 8.471 8.360 0.005 0.000 0.431 79 M N 1.484 121.092 119.600 0.013 0.000 2.240 79 M HA -0.039 nan 4.480 nan 0.000 0.317 79 M C -0.436 175.872 176.300 0.013 0.000 1.087 79 M CA 0.158 55.466 55.300 0.014 0.000 1.176 79 M CB 1.014 33.622 32.600 0.013 0.000 1.439 79 M HN -0.268 8.029 8.290 0.013 0.000 0.452 80 D N 1.668 122.076 120.400 0.014 0.000 2.522 80 D HA 0.077 nan 4.640 nan 0.000 0.218 80 D C -0.700 175.607 176.300 0.012 0.000 1.149 80 D CA -0.464 53.544 54.000 0.014 0.000 0.981 80 D CB -0.878 39.932 40.800 0.017 0.000 1.041 80 D HN 0.070 8.449 8.370 0.015 0.000 0.518 81 V N 4.024 123.945 119.914 0.011 0.000 2.649 81 V HA 0.081 nan 4.120 nan 0.000 0.292 81 V C 0.685 176.784 176.094 0.009 0.000 1.055 81 V CA -0.199 62.107 62.300 0.010 0.000 1.023 81 V CB 1.745 33.574 31.823 0.010 0.000 0.992 81 V HN -0.530 7.666 8.190 0.011 0.000 0.480 82 T N 7.462 122.020 114.554 0.008 0.000 2.752 82 T HA 0.075 nan 4.350 nan 0.000 0.295 82 T C 0.639 175.343 174.700 0.006 0.000 0.923 82 T CA 1.525 63.629 62.100 0.007 0.000 1.112 82 T CB -0.471 68.400 68.868 0.006 0.000 0.884 82 T HN 0.500 8.744 8.240 0.007 0.000 0.525 83 G N 7.216 116.020 108.800 0.007 0.000 2.179 83 G HA2 -0.237 nan 3.960 nan 0.000 0.220 83 G HA3 -0.237 nan 3.960 nan 0.000 0.220 83 G C -0.066 174.838 174.900 0.008 0.000 0.990 83 G CA -0.376 44.728 45.100 0.006 0.000 0.646 83 G HN 0.413 8.707 8.290 0.007 0.000 0.517 84 G N 0.029 108.834 108.800 0.009 0.000 2.554 84 G HA2 -0.146 nan 3.960 nan 0.000 0.238 84 G HA3 -0.146 nan 3.960 nan 0.000 0.238 84 G C -0.538 174.370 174.900 0.012 0.000 1.259 84 G CA -0.576 44.531 45.100 0.011 0.000 0.843 84 G HN -0.461 7.698 8.290 0.009 0.136 0.582 85 L N 0.574 121.807 121.223 0.016 0.000 2.534 85 L HA -0.102 nan 4.340 nan 0.000 0.271 85 L C -0.703 176.174 176.870 0.011 0.000 1.178 85 L CA 0.677 55.527 54.840 0.017 0.000 0.907 85 L CB 0.852 42.927 42.059 0.027 0.000 1.164 85 L HN -0.015 8.227 8.230 0.020 0.000 0.482 86 K N 4.042 124.447 120.400 0.008 0.000 2.126 86 K HA 0.086 nan 4.320 nan 0.000 0.257 86 K C 0.027 176.626 176.600 -0.001 0.000 1.007 86 K CA -1.153 55.136 56.287 0.003 0.000 0.928 86 K CB 0.393 32.895 32.500 0.005 0.000 1.013 86 K HN 0.017 8.272 8.250 0.009 0.000 0.473 87 K N -3.324 117.070 120.400 -0.010 0.000 3.148 87 K HA -0.454 nan 4.320 nan 0.000 0.267 87 K C -1.090 175.499 176.600 -0.019 0.000 0.996 87 K CA 0.589 56.865 56.287 -0.019 0.000 0.737 87 K CB -1.866 30.626 32.500 -0.014 0.000 1.308 87 K HN 0.112 8.624 8.250 -0.010 -0.269 0.470 88 C N -2.532 116.757 119.300 -0.018 0.000 2.411 88 C HA 0.849 nan 4.460 nan 0.000 0.330 88 C C -1.341 173.635 174.990 -0.024 0.000 1.224 88 C CA -2.007 57.002 59.018 -0.015 0.000 1.770 88 C CB 2.075 29.815 27.740 0.000 0.000 2.297 88 C HN 0.027 8.247 8.230 -0.018 0.000 0.507 89 I N 5.912 126.464 120.570 -0.031 0.000 2.474 89 I HA 0.647 nan 4.170 nan 0.000 0.294 89 I C -1.814 174.273 176.117 -0.049 0.000 1.005 89 I CA -0.949 60.329 61.300 -0.036 0.000 1.113 89 I CB 2.764 40.741 38.000 -0.038 0.000 1.289 89 I HN 0.901 9.092 8.210 -0.032 0.000 0.436 90 R N 4.327 124.800 120.500 -0.045 0.000 2.807 90 R HA 0.852 nan 4.340 nan 0.000 0.276 90 R C -2.364 173.905 176.300 -0.052 0.000 0.979 90 R CA -1.538 54.524 56.100 -0.064 0.000 0.928 90 R CB 4.051 34.327 30.300 -0.040 0.000 1.191 90 R HN 0.343 8.595 8.270 -0.030 0.000 0.471 91 V N 1.402 121.277 119.914 -0.064 0.000 2.789 91 V HA 0.810 nan 4.120 nan 0.000 0.311 91 V C -2.519 173.566 176.094 -0.016 0.000 1.073 91 V CA -2.506 59.773 62.300 -0.034 0.000 0.921 91 V CB 3.969 35.768 31.823 -0.040 0.000 1.009 91 V HN 0.458 8.590 8.190 -0.097 0.000 0.426 92 M N 9.086 128.692 119.600 0.010 0.000 2.022 92 M HA 0.608 nan 4.480 nan 0.000 0.298 92 M C -2.477 173.849 176.300 0.043 0.000 0.909 92 M CA -0.947 54.370 55.300 0.029 0.000 0.914 92 M CB 2.834 35.449 32.600 0.025 0.000 1.486 92 M HN 0.609 8.905 8.290 0.011 0.000 0.415 93 M N 7.978 127.613 119.600 0.058 0.000 2.101 93 M HA 0.552 nan 4.480 nan 0.000 0.340 93 M C -1.852 174.490 176.300 0.071 0.000 1.057 93 M CA -1.260 54.085 55.300 0.076 0.000 0.984 93 M CB 3.029 35.689 32.600 0.100 0.000 1.560 93 M HN 0.921 9.249 8.290 0.063 0.000 0.435 94 T N 9.117 123.706 114.554 0.059 0.000 2.728 94 T HA 0.497 nan 4.350 nan 0.000 0.296 94 T C -1.471 173.251 174.700 0.035 0.000 0.940 94 T CA -0.128 61.998 62.100 0.045 0.000 1.013 94 T CB -0.602 68.286 68.868 0.034 0.000 0.912 94 T HN 0.549 8.824 8.240 0.058 0.000 0.484 95 V N 0.878 120.812 119.914 0.033 0.000 2.588 95 V HA 0.758 nan 4.120 nan 0.000 0.304 95 V C -1.545 174.557 176.094 0.013 0.000 1.042 95 V CA -2.933 59.379 62.300 0.020 0.000 0.877 95 V CB 2.298 34.140 31.823 0.031 0.000 0.996 95 V HN 1.166 9.273 8.190 0.039 0.107 0.425 96 Q N 7.069 126.869 119.800 -0.000 0.000 2.242 96 Q HA -0.176 nan 4.340 nan 0.000 0.284 96 Q C -1.195 174.808 176.000 0.006 0.000 1.130 96 Q CA 1.287 57.090 55.803 -0.001 0.000 0.940 96 Q CB -0.079 28.651 28.738 -0.014 0.000 1.146 96 Q HN 0.424 8.688 8.270 -0.010 0.000 0.388 97 T N 7.401 121.962 114.554 0.012 0.000 2.792 97 T HA 0.265 nan 4.350 nan 0.000 0.303 97 T C -2.463 172.247 174.700 0.016 0.000 1.310 97 T CA -0.672 61.438 62.100 0.018 0.000 1.007 97 T CB 1.828 70.712 68.868 0.025 0.000 1.335 97 T HN 0.390 8.637 8.240 0.011 0.000 0.504 98 D N 0.672 121.081 120.400 0.016 0.000 2.527 98 D HA 0.183 nan 4.640 nan 0.000 0.224 98 D C -0.376 175.934 176.300 0.017 0.000 1.217 98 D CA 0.054 54.062 54.000 0.014 0.000 0.819 98 D CB 0.801 41.606 40.800 0.008 0.000 1.061 98 D HN 0.114 8.496 8.370 0.020 0.000 0.515 99 V N 2.838 122.766 119.914 0.023 0.000 2.637 99 V HA 0.056 nan 4.120 nan 0.000 0.296 99 V C -2.211 173.897 176.094 0.023 0.000 1.046 99 V CA -1.914 60.401 62.300 0.025 0.000 1.066 99 V CB -0.504 31.338 31.823 0.032 0.000 0.968 99 V HN -0.702 7.503 8.190 0.025 0.000 0.483 100 P HA 0.125 nan 4.420 nan 0.000 0.269 100 P C 0.186 177.506 177.300 0.034 0.000 1.209 100 P CA -0.499 62.617 63.100 0.026 0.000 0.776 100 P CB 1.024 32.739 31.700 0.024 0.000 0.876 101 Q N 3.059 122.884 119.800 0.042 0.000 2.118 101 Q HA -0.436 nan 4.340 nan 0.000 0.211 101 Q C 1.520 177.568 176.000 0.080 0.000 0.998 101 Q CA 4.113 59.953 55.803 0.062 0.000 0.872 101 Q CB -0.217 28.555 28.738 0.057 0.000 0.925 101 Q HN 0.544 8.836 8.270 0.036 0.000 0.414 102 D N -4.741 115.695 120.400 0.061 0.000 2.338 102 D HA -0.107 nan 4.640 nan 0.000 0.239 102 D C 0.368 176.699 176.300 0.052 0.000 1.095 102 D CA 1.496 55.534 54.000 0.063 0.000 0.888 102 D CB -1.220 39.606 40.800 0.044 0.000 0.899 102 D HN 0.260 8.648 8.370 0.047 0.010 0.525 103 Q N -3.214 116.608 119.800 0.038 0.000 2.140 103 Q HA 0.067 nan 4.340 nan 0.000 0.227 103 Q C -0.244 175.748 176.000 -0.013 0.000 0.798 103 Q CA -0.552 55.263 55.803 0.019 0.000 0.987 103 Q CB 2.389 31.140 28.738 0.022 0.000 1.161 103 Q HN -0.069 8.032 8.270 0.041 0.194 0.480 104 I N 0.563 121.107 120.570 -0.042 0.000 2.836 104 I HA -0.184 nan 4.170 nan 0.000 0.285 104 I C -0.293 175.648 176.117 -0.294 0.000 1.174 104 I CA -0.114 61.090 61.300 -0.160 0.000 1.405 104 I CB 0.246 38.139 38.000 -0.177 0.000 1.385 104 I HN -0.834 7.379 8.210 0.004 0.000 0.594 105 R N 5.359 125.682 120.500 -0.295 0.000 2.265 105 R HA 0.176 nan 4.340 nan 0.000 0.328 105 R C -1.614 174.508 176.300 -0.297 0.000 0.969 105 R CA -1.257 54.708 56.100 -0.226 0.000 0.832 105 R CB 1.347 31.581 30.300 -0.110 0.000 1.139 105 R HN -0.161 8.272 8.270 -0.230 -0.301 0.457 106 H N 2.493 121.615 119.070 0.087 0.000 2.467 106 H HA 0.143 nan 4.556 nan 0.000 0.326 106 H C -0.620 174.792 175.328 0.140 0.000 1.094 106 H CA -0.102 56.015 56.048 0.115 0.000 1.253 106 H CB 1.280 31.185 29.762 0.238 0.000 1.439 106 H HN 0.190 8.476 8.280 0.009 0.000 0.479 107 V N 4.730 124.684 119.914 0.067 0.000 2.472 107 V HA 0.211 nan 4.120 nan 0.000 0.290 107 V C -1.575 174.419 176.094 -0.166 0.000 1.037 107 V CA -0.643 61.671 62.300 0.022 0.000 0.908 107 V CB 1.945 33.744 31.823 -0.041 0.000 0.985 107 V HN 0.501 8.681 8.190 -0.017 0.000 0.454 108 Y N 3.685 123.998 120.300 0.021 0.000 2.322 108 Y HA 0.520 nan 4.550 nan 0.000 0.324 108 Y C -0.944 174.958 175.900 0.004 0.000 1.027 108 Y CA -0.794 57.314 58.100 0.014 0.000 1.179 108 Y CB 1.862 40.333 38.460 0.017 0.000 1.136 108 Y HN 0.047 8.453 8.280 0.210 0.000 0.449 109 L N 3.061 124.315 121.223 0.051 0.000 2.341 109 L HA 0.340 nan 4.340 nan 0.000 0.267 109 L C -0.417 176.470 176.870 0.029 0.000 1.009 109 L CA -1.065 53.794 54.840 0.033 0.000 0.819 109 L CB 2.694 44.748 42.059 -0.007 0.000 1.323 109 L HN 0.886 9.108 8.230 -0.013 0.000 0.425 110 E N -1.824 118.390 120.200 0.024 0.000 3.009 110 E HA -0.469 nan 4.350 nan 0.000 0.298 110 E C 1.478 178.095 176.600 0.027 0.000 1.399 110 E CA 2.134 58.544 56.400 0.017 0.000 1.638 110 E CB -1.353 28.350 29.700 0.005 0.000 1.915 110 E HN 0.369 8.743 8.360 0.024 0.000 0.540 111 K N 1.193 121.607 120.400 0.023 0.000 2.442 111 K HA -0.179 nan 4.320 nan 0.000 0.198 111 K C 1.866 178.495 176.600 0.048 0.000 1.042 111 K CA 1.942 58.246 56.287 0.028 0.000 0.958 111 K CB -0.090 32.421 32.500 0.019 0.000 0.766 111 K HN 0.015 8.274 8.250 0.015 0.000 0.474 112 A N -0.814 122.047 122.820 0.068 0.000 2.172 112 A HA -0.041 nan 4.320 nan 0.000 0.216 112 A C 1.537 179.236 177.584 0.192 0.000 1.154 112 A CA 2.318 54.433 52.037 0.129 0.000 0.701 112 A CB -0.652 18.421 19.000 0.122 0.000 0.789 112 A HN -0.467 7.662 8.150 0.051 0.052 0.465 113 V N -5.865 114.127 119.914 0.130 0.000 3.186 113 V HA -0.239 nan 4.120 nan 0.000 0.270 113 V C 0.860 176.968 176.094 0.024 0.000 1.149 113 V CA 2.865 65.225 62.300 0.100 0.000 1.160 113 V CB -1.200 30.660 31.823 0.063 0.000 0.758 113 V HN -0.437 7.760 8.190 0.094 0.049 0.516 114 V N -1.011 118.919 119.914 0.027 0.000 3.647 114 V HA -0.005 nan 4.120 nan 0.000 0.279 114 V C 0.748 176.825 176.094 -0.029 0.000 1.314 114 V CA 1.354 63.650 62.300 -0.007 0.000 1.125 114 V CB 0.219 32.045 31.823 0.005 0.000 0.907 114 V HN -0.490 7.664 8.190 0.053 0.067 0.434 115 L N 0.586 121.798 121.223 -0.017 0.000 2.044 115 L HA -0.198 nan 4.340 nan 0.000 0.205 115 L C 0.339 177.108 176.870 -0.169 0.000 1.075 115 L CA 2.216 57.037 54.840 -0.031 0.000 0.747 115 L CB 0.702 42.833 42.059 0.120 0.000 0.903 115 L HN 0.020 8.108 8.230 0.036 0.163 0.435 116 R N -2.031 118.223 120.500 -0.410 0.000 2.507 116 R HA 0.306 nan 4.340 nan 0.000 0.298 116 R C -2.501 173.554 176.300 -0.407 0.000 1.087 116 R CA -2.220 53.605 56.100 -0.459 0.000 0.917 116 R CB 1.277 31.130 30.300 -0.746 0.000 1.173 116 R HN -0.422 7.546 8.270 -0.504 0.000 0.472 117 P HA 0.350 nan 4.420 nan 0.000 0.239 117 P C -2.457 174.784 177.300 -0.098 0.000 1.880 117 P CA -0.141 62.877 63.100 -0.136 0.000 1.088 117 P CB 0.758 32.406 31.700 -0.087 0.000 1.721 118 D N 0.000 120.330 120.400 -0.117 0.000 6.856 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 118 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 118 D HN 0.000 8.188 8.370 -0.176 0.076 0.683