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_K DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRP 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 0.000 176.306 176.300 0.009 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.606 32.600 0.010 0.000 1.302 3 I N 0.570 121.148 120.570 0.013 0.000 2.509 3 I HA 0.639 nan 4.170 nan 0.000 0.293 3 I C -1.290 174.843 176.117 0.026 0.000 1.020 3 I CA -1.064 60.246 61.300 0.017 0.000 1.088 3 I CB 2.170 40.178 38.000 0.013 0.000 1.267 3 I HN -0.004 8.214 8.210 0.014 0.000 0.430 4 R N 3.678 124.199 120.500 0.035 0.000 2.771 4 R HA 0.395 nan 4.340 nan 0.000 0.274 4 R C -1.194 175.145 176.300 0.064 0.000 0.987 4 R CA -2.198 53.932 56.100 0.050 0.000 0.908 4 R CB 4.656 34.987 30.300 0.053 0.000 1.213 4 R HN 0.931 9.118 8.270 0.035 0.104 0.468 5 G N 0.290 109.138 108.800 0.080 0.000 2.348 5 G HA2 0.712 nan 3.960 nan 0.000 0.312 5 G HA3 0.712 nan 3.960 nan 0.000 0.312 5 G C -1.991 173.001 174.900 0.153 0.000 1.126 5 G CA -1.082 44.071 45.100 0.087 0.000 0.865 5 G HN 0.317 8.657 8.290 0.082 0.000 0.474 6 I N 2.281 122.937 120.570 0.144 0.000 2.418 6 I HA 0.356 nan 4.170 nan 0.000 0.287 6 I C -1.084 175.115 176.117 0.137 0.000 1.008 6 I CA -0.967 60.468 61.300 0.225 0.000 1.104 6 I CB 2.140 40.222 38.000 0.137 0.000 1.264 6 I HN 0.773 8.937 8.210 0.103 0.108 0.438 7 R N 6.001 126.594 120.500 0.155 0.000 2.457 7 R HA 0.706 nan 4.340 nan 0.000 0.284 7 R C -0.826 175.380 176.300 -0.157 0.000 1.024 7 R CA -2.389 53.684 56.100 -0.046 0.000 1.025 7 R CB 1.555 31.767 30.300 -0.147 0.000 1.063 7 R HN 0.443 8.992 8.270 0.466 0.000 0.493 8 G N -1.831 106.812 108.800 -0.263 0.000 2.704 8 G HA2 0.834 nan 3.960 nan 0.000 0.293 8 G HA3 0.834 nan 3.960 nan 0.000 0.293 8 G C -3.149 171.517 174.900 -0.390 0.000 1.421 8 G CA -0.320 44.531 45.100 -0.415 0.000 0.870 8 G HN 0.079 8.262 8.290 -0.178 0.000 0.492 9 A N -1.055 121.526 122.820 -0.398 0.000 2.606 9 A HA 0.988 nan 4.320 nan 0.000 0.293 9 A C -2.723 174.839 177.584 -0.038 0.000 1.082 9 A CA -0.674 51.291 52.037 -0.120 0.000 0.685 9 A CB 3.344 22.389 19.000 0.075 0.000 1.284 9 A HN 0.262 8.119 8.150 -0.488 0.000 0.408 10 T N -1.510 113.045 114.554 0.001 0.000 2.739 10 T HA 0.547 nan 4.350 nan 0.000 0.303 10 T C -2.651 172.056 174.700 0.012 0.000 1.389 10 T CA -0.908 61.198 62.100 0.009 0.000 1.001 10 T CB 2.834 71.692 68.868 -0.017 0.000 1.436 10 T HN 0.139 8.380 8.240 0.003 0.000 0.500 11 T N -1.308 113.251 114.554 0.009 0.000 2.893 11 T HA 0.876 nan 4.350 nan 0.000 0.291 11 T C -1.124 173.572 174.700 -0.007 0.000 1.028 11 T CA -2.199 59.903 62.100 0.002 0.000 0.995 11 T CB 2.672 71.545 68.868 0.009 0.000 1.051 11 T HN -0.217 8.028 8.240 0.008 0.000 0.470 12 V N -4.412 115.494 119.914 -0.014 0.000 2.850 12 V HA 0.545 nan 4.120 nan 0.000 0.315 12 V C -1.105 174.980 176.094 -0.014 0.000 1.064 12 V CA -3.005 59.285 62.300 -0.017 0.000 0.979 12 V CB 1.529 33.338 31.823 -0.024 0.000 1.039 12 V HN 0.253 8.433 8.190 -0.016 0.000 0.452 13 E N 0.090 120.282 120.200 -0.013 0.000 2.250 13 E HA 0.039 nan 4.350 nan 0.000 0.192 13 E C -0.059 176.533 176.600 -0.013 0.000 0.986 13 E CA 1.290 57.683 56.400 -0.011 0.000 0.849 13 E CB 1.714 31.409 29.700 -0.009 0.000 0.797 13 E HN 0.135 8.957 8.360 -0.013 -0.470 0.482 14 R N -3.072 117.418 120.500 -0.016 0.000 2.698 14 R HA 0.282 nan 4.340 nan 0.000 0.275 14 R C -1.926 174.360 176.300 -0.023 0.000 1.001 14 R CA -1.570 54.521 56.100 -0.016 0.000 0.896 14 R CB 2.515 32.807 30.300 -0.012 0.000 1.218 14 R HN -0.562 7.889 8.270 -0.017 -0.191 0.462 15 D N 1.949 122.334 120.400 -0.026 0.000 2.455 15 D HA -0.025 nan 4.640 nan 0.000 0.234 15 D C -1.122 175.163 176.300 -0.025 0.000 1.224 15 D CA 0.257 54.236 54.000 -0.036 0.000 0.999 15 D CB -0.584 40.190 40.800 -0.043 0.000 1.072 15 D HN 0.152 8.509 8.370 -0.020 0.000 0.514 16 T N 4.855 119.393 114.554 -0.026 0.000 2.903 16 T HA 0.249 nan 4.350 nan 0.000 0.299 16 T C -0.263 174.423 174.700 -0.024 0.000 1.093 16 T CA -1.388 60.699 62.100 -0.021 0.000 1.002 16 T CB 2.706 71.565 68.868 -0.016 0.000 1.127 16 T HN -0.538 7.662 8.240 -0.029 0.023 0.488 17 E N 5.383 125.571 120.200 -0.021 0.000 2.058 17 E HA -0.425 nan 4.350 nan 0.000 0.194 17 E C 1.236 177.827 176.600 -0.015 0.000 0.997 17 E CA 4.353 60.741 56.400 -0.019 0.000 0.801 17 E CB 0.002 29.693 29.700 -0.015 0.000 0.746 17 E HN 0.624 8.972 8.360 -0.019 0.000 0.450 18 E N -1.355 118.836 120.200 -0.014 0.000 2.049 18 E HA -0.315 nan 4.350 nan 0.000 0.198 18 E C 2.500 179.091 176.600 -0.016 0.000 1.007 18 E CA 3.540 59.932 56.400 -0.014 0.000 0.809 18 E CB -0.736 28.956 29.700 -0.012 0.000 0.749 18 E HN 0.077 8.429 8.360 -0.014 0.000 0.450 19 E N -0.946 119.243 120.200 -0.017 0.000 2.047 19 E HA -0.242 nan 4.350 nan 0.000 0.191 19 E C 2.449 179.036 176.600 -0.021 0.000 0.987 19 E CA 2.834 59.223 56.400 -0.019 0.000 0.799 19 E CB -0.349 29.340 29.700 -0.019 0.000 0.752 19 E HN -0.056 8.294 8.360 -0.017 0.000 0.449 20 I N 0.292 120.848 120.570 -0.023 0.000 2.179 20 I HA -0.478 nan 4.170 nan 0.000 0.242 20 I C 2.304 178.410 176.117 -0.019 0.000 1.088 20 I CA 4.345 65.631 61.300 -0.022 0.000 1.357 20 I CB -0.036 37.949 38.000 -0.026 0.000 1.051 20 I HN 0.077 8.273 8.210 -0.023 0.000 0.409 21 L N -1.681 119.532 121.223 -0.016 0.000 2.093 21 L HA -0.436 nan 4.340 nan 0.000 0.208 21 L C 2.454 179.308 176.870 -0.027 0.000 1.085 21 L CA 3.305 58.135 54.840 -0.016 0.000 0.755 21 L CB -0.770 41.282 42.059 -0.011 0.000 0.904 21 L HN 0.139 8.360 8.230 -0.015 0.000 0.435 22 Q N -1.229 118.555 119.800 -0.027 0.000 2.187 22 Q HA -0.250 nan 4.340 nan 0.000 0.199 22 Q C 2.679 178.658 176.000 -0.036 0.000 0.957 22 Q CA 3.231 59.015 55.803 -0.032 0.000 0.857 22 Q CB 0.024 28.746 28.738 -0.026 0.000 0.929 22 Q HN 0.058 8.314 8.270 -0.023 0.000 0.453 23 K N -0.046 120.335 120.400 -0.032 0.000 2.057 23 K HA -0.196 nan 4.320 nan 0.000 0.206 23 K C 2.597 179.171 176.600 -0.042 0.000 1.050 23 K CA 2.740 59.008 56.287 -0.033 0.000 0.935 23 K CB -0.401 32.083 32.500 -0.026 0.000 0.715 23 K HN 0.327 8.561 8.250 -0.028 0.000 0.439 24 T N 2.781 117.310 114.554 -0.042 0.000 2.746 24 T HA -0.275 nan 4.350 nan 0.000 0.267 24 T C 1.681 176.335 174.700 -0.077 0.000 1.039 24 T CA 4.972 67.040 62.100 -0.052 0.000 1.142 24 T CB -0.699 68.147 68.868 -0.038 0.000 0.866 24 T HN -0.064 8.155 8.240 -0.034 0.000 0.444 25 K N 1.296 121.650 120.400 -0.076 0.000 2.009 25 K HA -0.468 nan 4.320 nan 0.000 0.210 25 K C 1.887 178.421 176.600 -0.109 0.000 1.049 25 K CA 3.807 60.034 56.287 -0.100 0.000 0.929 25 K CB -0.225 32.228 32.500 -0.079 0.000 0.714 25 K HN -0.324 7.890 8.250 -0.059 0.000 0.440 26 Q N -1.433 118.319 119.800 -0.081 0.000 2.096 26 Q HA -0.344 nan 4.340 nan 0.000 0.204 26 Q C 2.651 178.602 176.000 -0.082 0.000 0.982 26 Q CA 2.982 58.740 55.803 -0.074 0.000 0.850 26 Q CB -0.099 28.608 28.738 -0.052 0.000 0.901 26 Q HN -0.491 7.739 8.270 -0.067 0.000 0.422 27 L N 0.300 121.474 121.223 -0.082 0.000 1.994 27 L HA -0.314 nan 4.340 nan 0.000 0.208 27 L C 1.479 178.282 176.870 -0.112 0.000 1.071 27 L CA 3.240 58.027 54.840 -0.088 0.000 0.745 27 L CB -0.325 41.685 42.059 -0.083 0.000 0.892 27 L HN -0.276 7.831 8.230 -0.075 0.077 0.431 28 L N -2.311 118.826 121.223 -0.144 0.000 2.042 28 L HA -0.556 nan 4.340 nan 0.000 0.210 28 L C 2.290 179.023 176.870 -0.229 0.000 1.076 28 L CA 3.635 58.351 54.840 -0.207 0.000 0.749 28 L CB -0.671 41.212 42.059 -0.293 0.000 0.893 28 L HN -0.079 8.070 8.230 -0.135 0.000 0.432 29 E N -0.757 119.321 120.200 -0.203 0.000 2.077 29 E HA -0.424 nan 4.350 nan 0.000 0.193 29 E C 2.439 178.969 176.600 -0.116 0.000 0.989 29 E CA 3.459 59.756 56.400 -0.173 0.000 0.800 29 E CB -0.314 29.303 29.700 -0.138 0.000 0.746 29 E HN 0.073 8.322 8.360 -0.185 0.000 0.452 30 K N -0.250 120.095 120.400 -0.092 0.000 2.148 30 K HA -0.183 nan 4.320 nan 0.000 0.204 30 K C 2.381 178.950 176.600 -0.052 0.000 1.050 30 K CA 2.013 58.263 56.287 -0.062 0.000 0.942 30 K CB -0.565 31.905 32.500 -0.051 0.000 0.724 30 K HN -0.253 7.938 8.250 -0.097 0.000 0.446 31 I N 0.150 120.681 120.570 -0.065 0.000 2.252 31 I HA -0.492 nan 4.170 nan 0.000 0.245 31 I C 1.756 177.869 176.117 -0.007 0.000 1.102 31 I CA 4.311 65.590 61.300 -0.035 0.000 1.385 31 I CB 0.037 38.011 38.000 -0.044 0.000 1.064 31 I HN -0.012 8.060 8.210 -0.089 0.084 0.414 32 I N -0.557 119.990 120.570 -0.039 0.000 2.286 32 I HA -0.637 nan 4.170 nan 0.000 0.248 32 I C 2.038 178.153 176.117 -0.004 0.000 1.115 32 I CA 4.589 65.898 61.300 0.015 0.000 1.392 32 I CB -0.448 37.523 38.000 -0.049 0.000 1.065 32 I HN 0.249 8.400 8.210 -0.099 0.000 0.418 33 E N -0.255 119.913 120.200 -0.054 0.000 2.047 33 E HA -0.374 nan 4.350 nan 0.000 0.191 33 E C 2.613 179.177 176.600 -0.059 0.000 0.987 33 E CA 3.594 59.931 56.400 -0.106 0.000 0.799 33 E CB -0.083 29.570 29.700 -0.080 0.000 0.752 33 E HN -0.147 8.166 8.360 -0.060 0.010 0.449 34 E N -2.345 117.873 120.200 0.030 0.000 2.072 34 E HA -0.199 nan 4.350 nan 0.000 0.190 34 E C 2.890 179.617 176.600 0.211 0.000 0.982 34 E CA 2.394 58.855 56.400 0.101 0.000 0.803 34 E CB -0.047 29.678 29.700 0.043 0.000 0.755 34 E HN -0.220 8.143 8.360 0.004 0.000 0.453 35 N N -2.007 116.791 118.700 0.165 0.000 2.353 35 N HA -0.035 nan 4.740 nan 0.000 0.185 35 N C -0.764 174.904 175.510 0.264 0.000 1.098 35 N CA 0.309 53.458 53.050 0.165 0.000 0.872 35 N CB 0.882 39.424 38.487 0.091 0.000 0.970 35 N HN 0.102 8.543 8.380 0.102 0.000 0.467 36 H N -5.077 114.017 119.070 0.040 0.000 2.748 36 H HA -0.252 nan 4.556 nan 0.000 0.322 36 H C -0.968 174.406 175.328 0.076 0.000 1.208 36 H CA 0.691 56.770 56.048 0.051 0.000 1.151 36 H CB -3.006 26.775 29.762 0.032 0.000 1.505 36 H HN -0.073 8.215 8.280 0.217 0.121 0.429 37 T N 0.510 115.184 114.554 0.200 0.000 2.869 37 T HA 0.038 nan 4.350 nan 0.000 0.295 37 T C -0.511 174.323 174.700 0.224 0.000 0.987 37 T CA 0.625 62.856 62.100 0.219 0.000 1.109 37 T CB 0.715 69.771 68.868 0.314 0.000 0.932 37 T HN -0.439 7.800 8.240 0.175 0.106 0.518 38 K N 3.679 124.131 120.400 0.088 0.000 2.164 38 K HA 0.478 nan 4.320 nan 0.000 0.258 38 K C -0.005 176.427 176.600 -0.281 0.000 0.951 38 K CA -4.208 52.069 56.287 -0.016 0.000 0.844 38 K CB -0.452 32.028 32.500 -0.035 0.000 1.099 38 K HN 0.063 8.347 8.250 0.057 0.000 0.435 39 P HA -0.215 nan 4.420 nan 0.000 0.218 39 P C 0.704 177.672 177.300 -0.554 0.000 1.146 39 P CA 2.392 64.829 63.100 -1.106 0.000 0.813 39 P CB 0.130 31.187 31.700 -1.071 0.000 0.778 40 E N -3.343 116.676 120.200 -0.302 0.000 2.489 40 E HA -0.094 nan 4.350 nan 0.000 0.193 40 E C 0.140 176.659 176.600 -0.136 0.000 1.057 40 E CA 1.359 57.652 56.400 -0.178 0.000 0.866 40 E CB -1.339 28.294 29.700 -0.113 0.000 0.916 40 E HN 0.451 8.610 8.360 -0.260 0.045 0.500 41 D N -0.121 120.191 120.400 -0.146 0.000 2.398 41 D HA 0.215 nan 4.640 nan 0.000 0.210 41 D C -1.619 174.633 176.300 -0.079 0.000 1.094 41 D CA 0.100 54.050 54.000 -0.084 0.000 0.839 41 D CB 0.956 41.728 40.800 -0.047 0.000 0.963 41 D HN -0.010 8.054 8.370 -0.206 0.182 0.506 42 V N 0.805 120.635 119.914 -0.140 0.000 2.432 42 V HA 0.180 nan 4.120 nan 0.000 0.275 42 V C 0.525 176.585 176.094 -0.058 0.000 1.043 42 V CA 0.624 62.873 62.300 -0.083 0.000 0.925 42 V CB 0.580 32.325 31.823 -0.129 0.000 0.985 42 V HN -0.643 7.361 8.190 -0.214 0.057 0.466 43 V N 8.276 128.180 119.914 -0.016 0.000 2.283 43 V HA -0.121 nan 4.120 nan 0.000 0.243 43 V C -0.172 175.925 176.094 0.005 0.000 1.039 43 V CA 2.635 64.930 62.300 -0.008 0.000 1.016 43 V CB 0.521 32.346 31.823 0.004 0.000 0.650 43 V HN 0.862 9.052 8.190 -0.001 0.000 0.449 44 Q N -7.861 111.954 119.800 0.025 0.000 2.829 44 Q HA 0.358 nan 4.340 nan 0.000 0.296 44 Q C -2.722 173.316 176.000 0.062 0.000 0.893 44 Q CA -0.573 55.254 55.803 0.039 0.000 0.772 44 Q CB 3.144 31.898 28.738 0.026 0.000 1.489 44 Q HN -0.750 7.539 8.270 0.032 0.000 0.420 45 M N -0.126 119.513 119.600 0.065 0.000 2.433 45 M HA 0.731 nan 4.480 nan 0.000 0.290 45 M C -2.652 173.673 176.300 0.043 0.000 1.173 45 M CA -0.442 54.901 55.300 0.070 0.000 0.905 45 M CB 4.347 37.014 32.600 0.112 0.000 1.692 45 M HN 0.173 8.496 8.290 0.055 0.000 0.462 46 L N 3.014 124.257 121.223 0.033 0.000 2.362 46 L HA 0.787 nan 4.340 nan 0.000 0.275 46 L C -1.900 174.983 176.870 0.021 0.000 0.998 46 L CA -0.971 53.883 54.840 0.023 0.000 0.820 46 L CB 2.955 45.026 42.059 0.020 0.000 1.270 46 L HN 0.709 8.854 8.230 0.036 0.106 0.415 47 L N 3.262 124.499 121.223 0.023 0.000 2.356 47 L HA 0.618 nan 4.340 nan 0.000 0.277 47 L C -1.704 175.186 176.870 0.034 0.000 0.996 47 L CA -0.939 53.915 54.840 0.024 0.000 0.822 47 L CB 2.692 44.768 42.059 0.029 0.000 1.256 47 L HN 0.712 8.955 8.230 0.023 0.000 0.413 48 S N 2.489 118.204 115.700 0.026 0.000 2.593 48 S HA 0.843 nan 4.470 nan 0.000 0.297 48 S C -1.472 173.143 174.600 0.024 0.000 1.112 48 S CA -1.963 56.256 58.200 0.031 0.000 1.043 48 S CB 2.345 65.561 63.200 0.025 0.000 1.054 48 S HN 0.803 9.017 8.310 0.016 0.106 0.516 49 A N 0.476 123.310 122.820 0.023 0.000 2.355 49 A HA 0.767 nan 4.320 nan 0.000 0.317 49 A C -0.933 176.641 177.584 -0.016 0.000 1.094 49 A CA -1.629 50.405 52.037 -0.005 0.000 0.764 49 A CB 2.788 21.776 19.000 -0.021 0.000 1.230 49 A HN 0.109 8.279 8.150 0.034 0.000 0.448 50 T N -0.080 114.457 114.554 -0.028 0.000 2.903 50 T HA 0.170 nan 4.350 nan 0.000 0.314 50 T C -0.580 174.087 174.700 -0.055 0.000 1.078 50 T CA -1.563 60.521 62.100 -0.027 0.000 1.114 50 T CB -1.186 67.668 68.868 -0.022 0.000 0.987 50 T HN 0.307 8.531 8.240 -0.028 0.000 0.548 51 P HA -0.058 nan 4.420 nan 0.000 0.236 51 P C -1.246 176.017 177.300 -0.061 0.000 1.172 51 P CA 1.577 64.670 63.100 -0.011 0.000 0.759 51 P CB -0.307 31.416 31.700 0.038 0.000 0.843 52 D N -3.654 116.666 120.400 -0.132 0.000 2.350 52 D HA -0.123 nan 4.640 nan 0.000 0.213 52 D C -0.496 175.541 176.300 -0.438 0.000 1.031 52 D CA -0.116 53.781 54.000 -0.171 0.000 0.861 52 D CB -0.696 40.065 40.800 -0.065 0.000 0.926 52 D HN -0.027 8.172 8.370 -0.103 0.109 0.520 53 L N 0.174 121.085 121.223 -0.519 0.000 2.280 53 L HA 0.169 nan 4.340 nan 0.000 0.287 53 L C -0.252 176.243 176.870 -0.624 0.000 1.023 53 L CA -0.566 54.006 54.840 -0.446 0.000 0.819 53 L CB 0.707 42.641 42.059 -0.209 0.000 1.212 53 L HN -0.391 7.557 8.230 -0.400 0.042 0.420 54 H N 5.008 124.033 119.070 -0.074 0.000 3.170 54 H HA 0.151 nan 4.556 nan 0.000 0.264 54 H C 0.563 175.805 175.328 -0.144 0.000 1.113 54 H CA 0.214 56.195 56.048 -0.111 0.000 1.194 54 H CB 1.028 30.740 29.762 -0.083 0.000 1.553 54 H HN 0.251 8.792 8.280 -0.282 -0.431 0.538 55 A N 1.874 124.662 122.820 -0.053 0.000 1.854 55 A HA -0.091 nan 4.320 nan 0.000 0.214 55 A C -0.661 176.858 177.584 -0.108 0.000 1.192 55 A CA 2.387 54.387 52.037 -0.062 0.000 0.611 55 A CB 0.852 19.826 19.000 -0.044 0.000 0.832 55 A HN -0.369 7.975 8.150 -0.078 -0.241 0.442 56 V N -3.421 116.417 119.914 -0.126 0.000 3.049 56 V HA 0.377 nan 4.120 nan 0.000 0.309 56 V C -1.371 174.643 176.094 -0.134 0.000 1.148 56 V CA -2.077 60.150 62.300 -0.122 0.000 0.990 56 V CB 3.329 35.136 31.823 -0.027 0.000 1.039 56 V HN -0.396 7.725 8.190 -0.116 0.000 0.430 57 F N 5.037 124.988 119.950 0.003 0.000 2.506 57 F HA 0.304 nan 4.527 nan 0.000 0.371 57 F C -0.872 174.923 175.800 -0.008 0.000 1.078 57 F CA -1.771 56.230 58.000 0.001 0.000 1.195 57 F CB 0.041 39.044 39.000 0.005 0.000 1.099 57 F HN 0.192 8.519 8.300 0.044 0.000 0.548 58 P HA -0.334 nan 4.420 nan 0.000 0.218 58 P C 0.236 177.578 177.300 0.070 0.000 1.146 58 P CA 2.315 65.463 63.100 0.080 0.000 0.820 58 P CB -0.209 31.523 31.700 0.053 0.000 0.778 59 A N -2.650 120.230 122.820 0.100 0.000 2.032 59 A HA -0.298 nan 4.320 nan 0.000 0.221 59 A C 2.037 179.647 177.584 0.043 0.000 1.165 59 A CA 2.816 54.883 52.037 0.051 0.000 0.645 59 A CB -0.848 18.154 19.000 0.004 0.000 0.807 59 A HN -0.377 7.836 8.150 0.153 0.029 0.453 60 K N -1.560 118.883 120.400 0.072 0.000 2.211 60 K HA -0.252 nan 4.320 nan 0.000 0.203 60 K C 1.790 178.401 176.600 0.017 0.000 1.050 60 K CA 2.441 58.759 56.287 0.051 0.000 0.945 60 K CB -0.045 32.500 32.500 0.075 0.000 0.732 60 K HN -0.151 8.122 8.250 0.114 0.045 0.451 61 A N -1.418 121.405 122.820 0.005 0.000 2.125 61 A HA -0.122 nan 4.320 nan 0.000 0.219 61 A C 2.441 179.996 177.584 -0.049 0.000 1.156 61 A CA 2.550 54.572 52.037 -0.026 0.000 0.671 61 A CB -0.673 18.305 19.000 -0.038 0.000 0.794 61 A HN -0.525 7.607 8.150 0.017 0.028 0.459 62 V N -0.436 119.458 119.914 -0.034 0.000 2.407 62 V HA -0.379 nan 4.120 nan 0.000 0.248 62 V C 2.257 178.345 176.094 -0.010 0.000 1.055 62 V CA 3.796 66.075 62.300 -0.035 0.000 1.049 62 V CB -0.891 30.953 31.823 0.034 0.000 0.662 62 V HN -0.397 7.730 8.190 -0.011 0.056 0.455 63 R N -3.190 117.309 120.500 -0.002 0.000 2.341 63 R HA -0.175 nan 4.340 nan 0.000 0.213 63 R C 1.502 177.794 176.300 -0.014 0.000 1.082 63 R CA 0.956 57.054 56.100 -0.004 0.000 1.017 63 R CB -1.292 29.001 30.300 -0.012 0.000 0.860 63 R HN -0.531 7.726 8.270 -0.002 0.011 0.473 64 E N -3.193 116.986 120.200 -0.034 0.000 2.358 64 E HA -0.054 nan 4.350 nan 0.000 0.195 64 E C 0.325 176.893 176.600 -0.052 0.000 1.010 64 E CA -0.064 56.311 56.400 -0.042 0.000 0.856 64 E CB 0.338 30.005 29.700 -0.054 0.000 0.795 64 E HN -0.575 7.582 8.360 -0.044 0.176 0.504 65 L N 0.616 121.797 121.223 -0.071 0.000 2.276 65 L HA 0.159 nan 4.340 nan 0.000 0.286 65 L C -0.363 176.558 176.870 0.086 0.000 1.061 65 L CA -0.629 54.158 54.840 -0.089 0.000 0.807 65 L CB 0.560 42.392 42.059 -0.378 0.000 1.177 65 L HN -0.563 7.569 8.230 -0.063 0.061 0.429 66 S N 4.111 119.873 115.700 0.104 0.000 2.548 66 S HA 0.027 nan 4.470 nan 0.000 0.277 66 S C 0.177 174.924 174.600 0.245 0.000 1.315 66 S CA 1.443 59.720 58.200 0.129 0.000 1.050 66 S CB 0.363 63.609 63.200 0.077 0.000 0.918 66 S HN 0.661 9.006 8.310 0.058 0.000 0.497 67 G N 2.954 111.850 108.800 0.160 0.000 2.213 67 G HA2 -0.263 nan 3.960 nan 0.000 0.236 67 G HA3 -0.263 nan 3.960 nan 0.000 0.236 67 G C 0.359 175.273 174.900 0.024 0.000 0.991 67 G CA 0.258 45.416 45.100 0.096 0.000 0.629 67 G HN 0.018 8.496 8.290 0.095 -0.131 0.517 68 W N 0.557 121.830 121.300 -0.045 0.000 3.330 68 W HA 0.147 nan 4.660 nan 0.000 0.348 68 W C 0.355 176.814 176.519 -0.099 0.000 1.205 68 W CA -0.239 57.081 57.345 -0.042 0.000 1.841 68 W CB -0.339 29.102 29.460 -0.032 0.000 1.084 68 W HN -0.668 7.693 8.180 0.409 0.064 0.665 69 Q N -0.521 119.225 119.800 -0.091 0.000 2.436 69 Q HA -0.273 nan 4.340 nan 0.000 0.209 69 Q C -0.455 175.275 176.000 -0.449 0.000 0.965 69 Q CA 1.967 57.580 55.803 -0.318 0.000 0.910 69 Q CB -1.645 26.771 28.738 -0.537 0.000 0.980 69 Q HN 0.303 8.442 8.270 -0.083 0.081 0.491 70 Y N -3.510 116.790 120.300 0.001 0.000 2.584 70 Y HA 0.134 nan 4.550 nan 0.000 0.254 70 Y C -0.810 175.068 175.900 -0.036 0.000 1.177 70 Y CA -1.123 56.963 58.100 -0.024 0.000 1.216 70 Y CB 0.592 39.025 38.460 -0.046 0.000 1.172 70 Y HN -0.484 7.677 8.280 -0.080 0.071 0.529 71 V N 4.029 123.989 119.914 0.077 0.000 2.432 71 V HA 0.267 nan 4.120 nan 0.000 0.271 71 V C -1.842 174.297 176.094 0.074 0.000 1.046 71 V CA -2.455 59.873 62.300 0.047 0.000 0.945 71 V CB -0.036 31.833 31.823 0.077 0.000 0.992 71 V HN -0.486 7.676 8.190 0.062 0.065 0.471 72 P HA 0.204 nan 4.420 nan 0.000 0.281 72 P C -1.794 175.532 177.300 0.042 0.000 1.252 72 P CA -0.246 62.878 63.100 0.040 0.000 0.778 72 P CB 0.394 32.110 31.700 0.027 0.000 0.895 73 V N -5.306 114.624 119.914 0.026 0.000 2.876 73 V HA 0.670 nan 4.120 nan 0.000 0.312 73 V C -1.263 174.820 176.094 -0.018 0.000 1.085 73 V CA -2.500 59.812 62.300 0.020 0.000 0.945 73 V CB 3.036 34.876 31.823 0.028 0.000 1.017 73 V HN -0.007 8.190 8.190 0.012 0.000 0.428 74 T N 3.592 118.134 114.554 -0.019 0.000 2.894 74 T HA 0.420 nan 4.350 nan 0.000 0.309 74 T C -1.987 172.695 174.700 -0.029 0.000 1.208 74 T CA -0.438 61.630 62.100 -0.052 0.000 1.016 74 T CB 2.547 71.389 68.868 -0.043 0.000 1.192 74 T HN 0.251 8.491 8.240 -0.000 0.000 0.491 75 C N 4.549 123.822 119.300 -0.045 0.000 2.399 75 C HA 0.859 nan 4.460 nan 0.000 0.348 75 C C -0.970 174.049 174.990 0.047 0.000 1.183 75 C CA -1.697 57.339 59.018 0.030 0.000 2.023 75 C CB 1.621 29.429 27.740 0.114 0.000 2.361 75 C HN 0.340 8.506 8.230 -0.107 0.000 0.521 76 M N -1.103 118.538 119.600 0.068 0.000 2.569 76 M HA 0.420 nan 4.480 nan 0.000 0.279 76 M C -2.537 173.802 176.300 0.065 0.000 1.253 76 M CA -0.948 54.388 55.300 0.060 0.000 0.867 76 M CB 2.701 35.323 32.600 0.037 0.000 1.727 76 M HN 0.806 9.140 8.290 0.073 0.000 0.467 77 Q N 1.136 120.972 119.800 0.060 0.000 2.296 77 Q HA 0.116 nan 4.340 nan 0.000 0.257 77 Q C -0.983 175.038 176.000 0.035 0.000 0.942 77 Q CA -0.507 55.326 55.803 0.050 0.000 0.939 77 Q CB 1.440 30.212 28.738 0.056 0.000 1.198 77 Q HN 0.059 8.362 8.270 0.056 0.000 0.429 78 E N 7.368 127.584 120.200 0.026 0.000 2.398 78 E HA -0.132 nan 4.350 nan 0.000 0.263 78 E C -0.702 175.910 176.600 0.020 0.000 1.046 78 E CA -0.027 56.386 56.400 0.021 0.000 0.908 78 E CB 1.000 30.710 29.700 0.016 0.000 0.963 78 E HN -0.146 8.229 8.360 0.024 0.000 0.431 79 M N 1.356 120.966 119.600 0.018 0.000 2.240 79 M HA 0.001 nan 4.480 nan 0.000 0.333 79 M C -0.499 175.809 176.300 0.014 0.000 1.110 79 M CA -0.100 55.210 55.300 0.017 0.000 1.173 79 M CB 0.533 33.141 32.600 0.015 0.000 1.458 79 M HN -0.054 8.247 8.290 0.018 0.000 0.458 80 D N 1.782 122.191 120.400 0.015 0.000 2.365 80 D HA 0.064 nan 4.640 nan 0.000 0.237 80 D C -1.016 175.290 176.300 0.010 0.000 1.190 80 D CA -0.346 53.662 54.000 0.013 0.000 0.867 80 D CB -0.074 40.736 40.800 0.016 0.000 1.050 80 D HN 0.017 8.397 8.370 0.017 0.000 0.491 81 V N 5.416 125.335 119.914 0.008 0.000 2.513 81 V HA 0.154 nan 4.120 nan 0.000 0.299 81 V C -0.094 176.003 176.094 0.005 0.000 1.035 81 V CA -0.948 61.356 62.300 0.006 0.000 0.889 81 V CB 3.307 35.134 31.823 0.006 0.000 0.988 81 V HN 0.084 8.278 8.190 0.008 0.000 0.440 82 T N 7.747 122.303 114.554 0.004 0.000 2.778 82 T HA -0.134 nan 4.350 nan 0.000 0.282 82 T C 0.925 175.626 174.700 0.002 0.000 0.983 82 T CA 2.139 64.240 62.100 0.003 0.000 1.193 82 T CB -0.517 68.353 68.868 0.003 0.000 0.938 82 T HN 0.567 8.809 8.240 0.004 0.000 0.523 83 G N 4.961 113.761 108.800 0.001 0.000 2.160 83 G HA2 -0.280 nan 3.960 nan 0.000 0.244 83 G HA3 -0.280 nan 3.960 nan 0.000 0.244 83 G C -0.292 174.607 174.900 -0.000 0.000 1.022 83 G CA -0.424 44.676 45.100 -0.000 0.000 0.741 83 G HN 0.205 8.496 8.290 0.002 0.000 0.508 84 G N -1.129 107.672 108.800 0.001 0.000 2.588 84 G HA2 0.036 nan 3.960 nan 0.000 0.281 84 G HA3 0.036 nan 3.960 nan 0.000 0.281 84 G C -1.212 173.689 174.900 0.002 0.000 1.236 84 G CA -0.910 44.192 45.100 0.002 0.000 0.969 84 G HN -0.379 7.890 8.290 0.002 0.022 0.504 85 L N 0.324 121.550 121.223 0.005 0.000 2.278 85 L HA 0.117 nan 4.340 nan 0.000 0.287 85 L C -0.882 175.990 176.870 0.004 0.000 1.072 85 L CA -0.513 54.331 54.840 0.006 0.000 0.819 85 L CB 1.060 43.127 42.059 0.013 0.000 1.176 85 L HN -0.062 8.172 8.230 0.007 0.000 0.435 86 K N 4.023 124.422 120.400 -0.001 0.000 2.126 86 K HA 0.052 nan 4.320 nan 0.000 0.257 86 K C -0.310 176.283 176.600 -0.012 0.000 1.007 86 K CA -1.204 55.078 56.287 -0.008 0.000 0.928 86 K CB 0.553 33.048 32.500 -0.007 0.000 1.013 86 K HN 0.121 8.371 8.250 -0.000 0.000 0.473 87 K N -4.130 116.255 120.400 -0.025 0.000 3.071 87 K HA -0.460 nan 4.320 nan 0.000 0.265 87 K C -1.057 175.531 176.600 -0.020 0.000 1.060 87 K CA 0.698 56.966 56.287 -0.031 0.000 0.767 87 K CB -2.264 30.222 32.500 -0.025 0.000 1.241 87 K HN 0.182 8.825 8.250 -0.032 -0.412 0.486 88 C N -2.331 116.961 119.300 -0.014 0.000 2.351 88 C HA 0.805 nan 4.460 nan 0.000 0.326 88 C C -1.429 173.559 174.990 -0.003 0.000 1.272 88 C CA -1.796 57.223 59.018 0.001 0.000 1.650 88 C CB 1.775 29.525 27.740 0.016 0.000 2.257 88 C HN -0.207 8.000 8.230 -0.018 0.012 0.505 89 I N 7.397 127.966 120.570 -0.002 0.000 2.406 89 I HA 0.565 nan 4.170 nan 0.000 0.290 89 I C -1.880 174.233 176.117 -0.007 0.000 0.999 89 I CA -0.877 60.419 61.300 -0.006 0.000 1.124 89 I CB 2.220 40.212 38.000 -0.013 0.000 1.289 89 I HN 1.009 9.220 8.210 0.002 0.000 0.441 90 R N 5.516 126.014 120.500 -0.004 0.000 2.670 90 R HA 0.789 nan 4.340 nan 0.000 0.289 90 R C -2.239 174.048 176.300 -0.022 0.000 0.965 90 R CA -1.490 54.601 56.100 -0.015 0.000 0.899 90 R CB 3.446 33.753 30.300 0.012 0.000 1.173 90 R HN 0.328 8.600 8.270 0.003 0.000 0.456 91 V N 3.088 122.975 119.914 -0.045 0.000 2.628 91 V HA 0.772 nan 4.120 nan 0.000 0.306 91 V C -2.378 173.705 176.094 -0.019 0.000 1.045 91 V CA -2.660 59.624 62.300 -0.027 0.000 0.905 91 V CB 3.669 35.469 31.823 -0.037 0.000 0.997 91 V HN 0.741 8.779 8.190 -0.078 0.105 0.436 92 M N 9.492 129.095 119.600 0.005 0.000 2.043 92 M HA 0.599 nan 4.480 nan 0.000 0.322 92 M C -2.328 173.993 176.300 0.036 0.000 0.962 92 M CA -1.195 54.115 55.300 0.015 0.000 0.927 92 M CB 2.352 34.961 32.600 0.014 0.000 1.466 92 M HN 0.531 8.827 8.290 0.011 0.000 0.412 93 M N 7.893 127.524 119.600 0.052 0.000 2.205 93 M HA 0.607 nan 4.480 nan 0.000 0.344 93 M C -1.960 174.386 176.300 0.077 0.000 1.085 93 M CA -1.278 54.069 55.300 0.079 0.000 1.001 93 M CB 3.441 36.103 32.600 0.104 0.000 1.626 93 M HN 0.963 9.175 8.290 0.052 0.110 0.442 94 T N 8.699 123.293 114.554 0.067 0.000 2.753 94 T HA 0.607 nan 4.350 nan 0.000 0.297 94 T C -1.486 173.243 174.700 0.049 0.000 0.981 94 T CA -0.435 61.697 62.100 0.053 0.000 0.956 94 T CB -0.483 68.407 68.868 0.038 0.000 0.936 94 T HN 0.787 9.067 8.240 0.068 0.000 0.463 95 V N 0.888 120.833 119.914 0.051 0.000 2.715 95 V HA 0.858 nan 4.120 nan 0.000 0.310 95 V C -1.913 174.196 176.094 0.024 0.000 1.054 95 V CA -3.569 58.754 62.300 0.039 0.000 0.928 95 V CB 2.657 34.515 31.823 0.058 0.000 1.007 95 V HN 1.076 9.300 8.190 0.056 0.000 0.437 96 Q N 3.435 123.241 119.800 0.010 0.000 2.307 96 Q HA 0.191 nan 4.340 nan 0.000 0.261 96 Q C -1.381 174.625 176.000 0.009 0.000 1.051 96 Q CA 0.368 56.173 55.803 0.004 0.000 0.911 96 Q CB 0.690 29.424 28.738 -0.008 0.000 1.227 96 Q HN 0.268 8.539 8.270 0.001 0.000 0.418 97 T N 7.437 121.997 114.554 0.011 0.000 2.840 97 T HA 0.254 nan 4.350 nan 0.000 0.317 97 T C -2.114 172.590 174.700 0.006 0.000 1.401 97 T CA -0.137 61.969 62.100 0.009 0.000 1.028 97 T CB 2.317 71.194 68.868 0.016 0.000 1.317 97 T HN 0.481 8.618 8.240 0.011 0.110 0.495 98 D N 2.180 122.580 120.400 0.000 0.000 2.388 98 D HA 0.179 nan 4.640 nan 0.000 0.208 98 D C 0.353 176.650 176.300 -0.005 0.000 1.035 98 D CA 0.321 54.320 54.000 -0.003 0.000 0.875 98 D CB 0.738 41.534 40.800 -0.006 0.000 0.984 98 D HN 0.297 8.666 8.370 -0.001 0.000 0.508 99 V N 2.734 122.643 119.914 -0.009 0.000 2.655 99 V HA 0.027 nan 4.120 nan 0.000 0.300 99 V C -1.874 174.216 176.094 -0.007 0.000 1.044 99 V CA -1.759 60.532 62.300 -0.015 0.000 1.095 99 V CB -0.691 31.117 31.823 -0.025 0.000 0.952 99 V HN -0.831 7.305 8.190 -0.006 0.051 0.485 100 P HA -0.006 nan 4.420 nan 0.000 0.266 100 P C 0.181 177.485 177.300 0.007 0.000 1.193 100 P CA 0.445 63.546 63.100 0.001 0.000 0.770 100 P CB 0.716 32.415 31.700 -0.001 0.000 0.836 101 Q N 2.505 122.317 119.800 0.021 0.000 2.197 101 Q HA -0.371 nan 4.340 nan 0.000 0.207 101 Q C 0.551 176.578 176.000 0.045 0.000 0.984 101 Q CA 3.363 59.191 55.803 0.042 0.000 0.869 101 Q CB -0.075 28.692 28.738 0.049 0.000 0.906 101 Q HN 0.562 8.844 8.270 0.020 0.000 0.426 102 D N -4.748 115.668 120.400 0.027 0.000 2.339 102 D HA -0.000 nan 4.640 nan 0.000 0.217 102 D C 0.171 176.470 176.300 -0.002 0.000 1.050 102 D CA 0.927 54.942 54.000 0.026 0.000 0.856 102 D CB -0.876 39.938 40.800 0.024 0.000 0.922 102 D HN 0.115 8.466 8.370 0.020 0.031 0.518 103 Q N -2.066 117.720 119.800 -0.023 0.000 2.189 103 Q HA 0.107 nan 4.340 nan 0.000 0.223 103 Q C -0.299 175.654 176.000 -0.078 0.000 0.828 103 Q CA -0.355 55.423 55.803 -0.042 0.000 0.967 103 Q CB 2.158 30.877 28.738 -0.032 0.000 1.139 103 Q HN -0.291 7.787 8.270 -0.017 0.183 0.497 104 I N 0.166 120.669 120.570 -0.112 0.000 2.648 104 I HA -0.187 nan 4.170 nan 0.000 0.284 104 I C -0.375 175.530 176.117 -0.353 0.000 1.153 104 I CA -0.083 61.106 61.300 -0.185 0.000 1.426 104 I CB -0.245 37.659 38.000 -0.160 0.000 1.381 104 I HN -0.824 7.337 8.210 -0.082 0.000 0.571 105 R N 7.118 127.464 120.500 -0.256 0.000 2.246 105 R HA 0.162 nan 4.340 nan 0.000 0.332 105 R C -1.504 174.677 176.300 -0.199 0.000 0.974 105 R CA -1.296 54.678 56.100 -0.209 0.000 0.837 105 R CB 1.016 31.276 30.300 -0.067 0.000 1.145 105 R HN -0.002 8.507 8.270 -0.160 -0.334 0.467 106 H N 2.292 121.394 119.070 0.055 0.000 2.548 106 H HA 0.063 nan 4.556 nan 0.000 0.331 106 H C -0.537 174.770 175.328 -0.035 0.000 1.093 106 H CA 0.044 56.098 56.048 0.011 0.000 1.367 106 H CB 1.130 30.961 29.762 0.114 0.000 1.455 106 H HN 0.199 8.406 8.280 -0.121 0.000 0.519 107 V N 4.930 124.782 119.914 -0.104 0.000 2.384 107 V HA 0.250 nan 4.120 nan 0.000 0.287 107 V C -1.730 174.173 176.094 -0.319 0.000 1.020 107 V CA -0.507 61.727 62.300 -0.109 0.000 0.850 107 V CB 1.434 33.209 31.823 -0.080 0.000 0.987 107 V HN 0.177 8.265 8.190 -0.171 0.000 0.436 108 Y N 5.561 125.882 120.300 0.034 0.000 2.361 108 Y HA 0.608 nan 4.550 nan 0.000 0.337 108 Y C -1.050 174.857 175.900 0.012 0.000 0.965 108 Y CA -0.943 57.170 58.100 0.022 0.000 1.091 108 Y CB 2.258 40.731 38.460 0.023 0.000 1.182 108 Y HN 0.126 8.514 8.280 0.179 0.000 0.450 109 L N 2.077 123.366 121.223 0.110 0.000 2.257 109 L HA 0.480 nan 4.340 nan 0.000 0.257 109 L C -0.462 176.443 176.870 0.059 0.000 1.033 109 L CA -1.039 53.838 54.840 0.063 0.000 0.835 109 L CB 3.872 45.941 42.059 0.016 0.000 1.398 109 L HN 0.451 8.735 8.230 0.091 0.000 0.429 110 E N -2.594 117.627 120.200 0.036 0.000 3.333 110 E HA -0.439 nan 4.350 nan 0.000 0.342 110 E C 1.681 178.300 176.600 0.033 0.000 1.501 110 E CA 2.260 58.675 56.400 0.026 0.000 1.770 110 E CB -0.966 28.744 29.700 0.017 0.000 1.817 110 E HN 0.232 8.610 8.360 0.030 0.000 0.485 111 K N 0.516 120.932 120.400 0.028 0.000 2.366 111 K HA -0.131 nan 4.320 nan 0.000 0.198 111 K C 1.994 178.619 176.600 0.041 0.000 1.044 111 K CA 1.988 58.290 56.287 0.026 0.000 0.973 111 K CB -0.013 32.497 32.500 0.016 0.000 0.767 111 K HN -0.076 8.188 8.250 0.023 0.000 0.475 112 A N -0.497 122.365 122.820 0.071 0.000 2.225 112 A HA -0.059 nan 4.320 nan 0.000 0.215 112 A C 1.764 179.429 177.584 0.136 0.000 1.164 112 A CA 2.261 54.374 52.037 0.126 0.000 0.710 112 A CB -1.047 18.070 19.000 0.195 0.000 0.780 112 A HN -0.136 8.010 8.150 0.066 0.043 0.473 113 V N -4.738 115.232 119.914 0.094 0.000 2.546 113 V HA -0.292 nan 4.120 nan 0.000 0.254 113 V C 1.247 177.326 176.094 -0.026 0.000 1.076 113 V CA 2.854 65.188 62.300 0.056 0.000 1.087 113 V CB -1.049 30.799 31.823 0.042 0.000 0.674 113 V HN -0.600 7.580 8.190 0.081 0.059 0.470 114 V N -0.845 119.054 119.914 -0.025 0.000 3.380 114 V HA -0.160 nan 4.120 nan 0.000 0.268 114 V C 1.231 177.266 176.094 -0.098 0.000 1.168 114 V CA 1.926 64.196 62.300 -0.050 0.000 1.156 114 V CB -0.244 31.566 31.823 -0.022 0.000 0.785 114 V HN -0.380 7.772 8.190 0.004 0.040 0.487 115 L N 0.268 121.398 121.223 -0.155 0.000 2.068 115 L HA -0.188 nan 4.340 nan 0.000 0.204 115 L C 0.267 176.945 176.870 -0.320 0.000 1.076 115 L CA 1.889 56.603 54.840 -0.210 0.000 0.753 115 L CB 0.575 42.529 42.059 -0.175 0.000 0.910 115 L HN -0.192 7.774 8.230 -0.143 0.178 0.439 116 R N -2.719 117.455 120.500 -0.543 0.000 2.521 116 R HA 0.311 nan 4.340 nan 0.000 0.295 116 R C -2.297 173.814 176.300 -0.315 0.000 1.183 116 R CA -2.287 53.562 56.100 -0.419 0.000 0.957 116 R CB 0.498 30.479 30.300 -0.532 0.000 1.171 116 R HN -0.380 7.467 8.270 -0.705 0.000 0.494 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 117 P CB 0.000 31.663 31.700 -0.061 0.000 0.726