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 1ddn_1_C DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 54.012 54.000 0.019 0.000 0.868 3 D CB 0.000 40.809 40.800 0.015 0.000 0.688 4 L N 2.208 123.422 121.223 -0.015 0.000 2.640 4 L HA 0.262 4.602 4.340 0.000 0.000 0.230 4 L C 1.801 178.564 176.870 -0.178 0.000 1.123 4 L CA 0.498 55.304 54.840 -0.057 0.000 0.900 4 L CB -0.483 41.549 42.059 -0.045 0.000 1.146 4 L HN 0.571 nan 8.230 nan 0.000 0.484 5 V N -1.121 118.730 119.914 -0.105 0.000 0.438 5 V HA -0.358 3.762 4.120 0.000 0.000 0.089 5 V C 0.517 176.505 176.094 -0.176 0.000 2.664 5 V CA 2.126 64.363 62.300 -0.105 0.000 3.764 5 V CB -0.853 30.948 31.823 -0.035 0.000 1.054 5 V HN 0.600 nan 8.190 nan 0.000 1.093 6 D N -1.818 118.381 120.400 -0.336 0.000 2.548 6 D HA 0.312 4.952 4.640 0.000 0.000 0.214 6 D C 0.587 176.732 176.300 -0.258 0.000 1.345 6 D CA 0.512 54.353 54.000 -0.266 0.000 0.945 6 D CB 1.843 42.513 40.800 -0.218 0.000 1.499 6 D HN 0.123 nan 8.370 nan 0.000 0.579 7 T N 1.723 116.173 114.554 -0.173 0.000 2.588 7 T HA -0.115 4.235 4.350 0.000 0.000 0.261 7 T C 1.760 176.354 174.700 -0.176 0.000 1.069 7 T CA 2.054 64.050 62.100 -0.174 0.000 1.172 7 T CB -0.338 68.371 68.868 -0.265 0.000 0.863 7 T HN 0.497 nan 8.240 nan 0.000 0.408 8 T N 2.083 116.505 114.554 -0.219 0.000 2.668 8 T HA -0.239 4.111 4.350 0.000 0.000 0.265 8 T C 1.906 176.623 174.700 0.029 0.000 1.041 8 T CA 1.922 63.944 62.100 -0.130 0.000 1.160 8 T CB -0.497 68.322 68.868 -0.083 0.000 0.857 8 T HN 0.516 nan 8.240 nan 0.000 0.455 9 E N 0.025 120.251 120.200 0.042 0.000 2.047 9 E HA -0.053 4.297 4.350 0.000 0.000 0.191 9 E C 2.250 178.970 176.600 0.201 0.000 0.987 9 E CA 0.912 57.395 56.400 0.138 0.000 0.799 9 E CB -0.123 29.723 29.700 0.242 0.000 0.752 9 E HN 0.358 nan 8.360 nan 0.000 0.449 10 M N -0.242 119.471 119.600 0.188 0.000 2.549 10 M HA -0.118 4.362 4.480 0.000 0.000 0.260 10 M C 1.416 177.879 176.300 0.272 0.000 1.076 10 M CA 1.184 56.618 55.300 0.225 0.000 1.090 10 M CB -0.456 32.242 32.600 0.164 0.000 1.418 10 M HN 0.162 nan 8.290 nan 0.000 0.486 11 Y N 0.328 120.649 120.300 0.035 0.000 2.231 11 Y HA 0.013 4.563 4.550 0.000 0.000 0.294 11 Y C 2.260 178.187 175.900 0.046 0.000 1.120 11 Y CA 0.823 58.942 58.100 0.032 0.000 1.141 11 Y CB -0.708 37.765 38.460 0.021 0.000 1.022 11 Y HN 0.070 nan 8.280 nan 0.000 0.523 12 L N -0.428 120.927 121.223 0.220 0.000 1.970 12 L HA -0.267 4.073 4.340 0.000 0.000 0.212 12 L C 2.633 179.579 176.870 0.126 0.000 1.071 12 L CA 1.830 56.756 54.840 0.144 0.000 0.751 12 L CB -0.636 41.487 42.059 0.107 0.000 0.889 12 L HN 0.081 nan 8.230 nan 0.000 0.432 13 R N -0.333 120.231 120.500 0.106 0.000 2.119 13 R HA -0.201 4.139 4.340 0.000 0.000 0.246 13 R C 2.226 178.591 176.300 0.108 0.000 1.146 13 R CA 2.255 58.398 56.100 0.071 0.000 0.962 13 R CB -0.353 29.971 30.300 0.040 0.000 0.863 13 R HN 0.300 nan 8.270 nan 0.000 0.442 14 T N 1.010 115.614 114.554 0.083 0.000 2.708 14 T HA -0.081 4.269 4.350 0.000 0.000 0.266 14 T C 1.792 176.520 174.700 0.046 0.000 1.037 14 T CA 1.506 63.630 62.100 0.041 0.000 1.146 14 T CB -0.109 68.740 68.868 -0.032 0.000 0.865 14 T HN 0.225 nan 8.240 nan 0.000 0.435 15 I N -0.017 120.586 120.570 0.055 0.000 2.335 15 I HA -0.188 3.982 4.170 0.000 0.000 0.251 15 I C 2.147 178.315 176.117 0.085 0.000 1.129 15 I CA 1.350 62.680 61.300 0.050 0.000 1.402 15 I CB -0.296 37.741 38.000 0.062 0.000 1.069 15 I HN 0.295 nan 8.210 nan 0.000 0.424 16 Y N 1.837 122.137 120.300 0.000 0.000 2.130 16 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 16 Y C 2.468 178.363 175.900 -0.008 0.000 1.124 16 Y CA 1.677 59.778 58.100 0.001 0.000 1.118 16 Y CB -0.201 38.263 38.460 0.006 0.000 0.994 16 Y HN 0.099 nan 8.280 nan 0.000 0.497 17 E N -0.128 120.186 120.200 0.190 0.000 2.097 17 E HA -0.256 4.094 4.350 0.000 0.000 0.196 17 E C 2.033 178.612 176.600 -0.036 0.000 1.000 17 E CA 1.343 57.785 56.400 0.070 0.000 0.804 17 E CB -0.331 29.418 29.700 0.081 0.000 0.740 17 E HN 0.332 nan 8.360 nan 0.000 0.454 18 L N 1.562 122.770 121.223 -0.025 0.000 2.012 18 L HA -0.220 4.120 4.340 0.000 0.000 0.210 18 L C 2.099 178.924 176.870 -0.076 0.000 1.073 18 L CA 1.757 56.571 54.840 -0.044 0.000 0.748 18 L CB -0.769 41.270 42.059 -0.034 0.000 0.891 18 L HN 0.129 nan 8.230 nan 0.000 0.431 19 E N -0.854 119.279 120.200 -0.111 0.000 2.058 19 E HA -0.256 4.095 4.350 0.000 0.000 0.194 19 E C 2.072 178.568 176.600 -0.173 0.000 0.997 19 E CA 1.350 57.663 56.400 -0.145 0.000 0.801 19 E CB -0.069 29.515 29.700 -0.194 0.000 0.746 19 E HN 0.537 nan 8.360 nan 0.000 0.450 20 E N 0.427 120.482 120.200 -0.242 0.000 2.118 20 E HA -0.212 4.138 4.350 0.000 0.000 0.195 20 E C 1.468 178.005 176.600 -0.105 0.000 0.992 20 E CA 1.065 57.346 56.400 -0.198 0.000 0.804 20 E CB -0.010 29.574 29.700 -0.194 0.000 0.741 20 E HN 0.364 nan 8.360 nan 0.000 0.458 21 E N -0.763 119.388 120.200 -0.082 0.000 2.502 21 E HA 0.056 4.406 4.350 0.000 0.000 0.194 21 E C 1.103 177.673 176.600 -0.050 0.000 1.062 21 E CA 0.329 56.696 56.400 -0.054 0.000 0.867 21 E CB 0.352 30.026 29.700 -0.042 0.000 0.888 21 E HN 0.346 nan 8.360 nan 0.000 0.510 22 G N 1.336 110.099 108.800 -0.061 0.000 2.168 22 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 22 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 22 G C 0.519 175.394 174.900 -0.041 0.000 0.977 22 G CA 0.428 45.498 45.100 -0.050 0.000 0.659 22 G HN 0.208 nan 8.290 nan 0.000 0.533 23 V N 0.499 120.388 119.914 -0.043 0.000 3.083 23 V HA 0.527 4.647 4.120 0.000 0.000 0.306 23 V C 1.082 177.155 176.094 -0.035 0.000 1.077 23 V CA 0.350 62.629 62.300 -0.035 0.000 1.073 23 V CB 1.550 33.352 31.823 -0.034 0.000 1.081 23 V HN 0.262 nan 8.190 nan 0.000 0.474 24 T N 4.953 119.490 114.554 -0.029 0.000 2.744 24 T HA 0.302 4.652 4.350 0.000 0.000 0.291 24 T C -2.463 172.221 174.700 -0.026 0.000 0.957 24 T CA -0.852 61.233 62.100 -0.026 0.000 1.002 24 T CB 1.077 69.933 68.868 -0.020 0.000 0.919 24 T HN 0.547 nan 8.240 nan 0.000 0.468 25 P HA 0.243 nan 4.420 nan 0.000 0.269 25 P C -0.874 176.413 177.300 -0.022 0.000 1.263 25 P CA -0.058 63.026 63.100 -0.026 0.000 0.813 25 P CB 0.328 32.017 31.700 -0.018 0.000 0.868 26 L N 4.046 125.252 121.223 -0.028 0.000 2.354 26 L HA 0.405 4.745 4.340 0.000 0.000 0.269 26 L C 1.997 178.847 176.870 -0.034 0.000 1.005 26 L CA -1.072 53.754 54.840 -0.023 0.000 0.819 26 L CB 2.247 44.295 42.059 -0.019 0.000 1.311 26 L HN 0.229 nan 8.230 nan 0.000 0.423 27 R N 1.545 122.031 120.500 -0.024 0.000 2.154 27 R HA -0.240 4.100 4.340 0.000 0.000 0.248 27 R C 1.840 178.112 176.300 -0.047 0.000 1.155 27 R CA 1.646 57.726 56.100 -0.033 0.000 0.979 27 R CB -0.402 29.898 30.300 0.001 0.000 0.869 27 R HN 0.821 nan 8.270 nan 0.000 0.452 28 A N 1.348 124.149 122.820 -0.032 0.000 2.019 28 A HA -0.141 4.179 4.320 0.000 0.000 0.219 28 A C 1.943 179.502 177.584 -0.042 0.000 1.164 28 A CA 1.068 53.087 52.037 -0.030 0.000 0.644 28 A CB -0.212 18.776 19.000 -0.019 0.000 0.805 28 A HN 0.188 nan 8.150 nan 0.000 0.449 29 R N -0.725 119.743 120.500 -0.052 0.000 2.200 29 R HA 0.156 4.496 4.340 0.000 0.000 0.208 29 R C 1.721 177.969 176.300 -0.086 0.000 1.033 29 R CA 0.885 56.951 56.100 -0.057 0.000 1.000 29 R CB -0.489 29.780 30.300 -0.051 0.000 0.906 29 R HN 0.589 nan 8.270 nan 0.000 0.462 30 I N 1.066 121.557 120.570 -0.132 0.000 2.333 30 I HA -0.136 4.034 4.170 0.000 0.000 0.246 30 I C 2.597 178.614 176.117 -0.168 0.000 1.106 30 I CA 1.038 62.206 61.300 -0.221 0.000 1.411 30 I CB -0.432 37.304 38.000 -0.439 0.000 1.082 30 I HN 0.039 nan 8.210 nan 0.000 0.420 31 A N 0.491 123.243 122.820 -0.114 0.000 1.948 31 A HA -0.266 4.054 4.320 0.000 0.000 0.220 31 A C 2.200 179.761 177.584 -0.038 0.000 1.177 31 A CA 1.917 53.921 52.037 -0.054 0.000 0.636 31 A CB -0.614 18.370 19.000 -0.025 0.000 0.815 31 A HN 0.460 nan 8.150 nan 0.000 0.449 32 E N -0.666 119.508 120.200 -0.043 0.000 2.001 32 E HA -0.180 4.170 4.350 0.000 0.000 0.195 32 E C 2.424 179.008 176.600 -0.026 0.000 1.002 32 E CA 1.162 57.545 56.400 -0.029 0.000 0.819 32 E CB -0.237 29.445 29.700 -0.030 0.000 0.769 32 E HN 0.502 nan 8.360 nan 0.000 0.454 33 R N 0.462 120.940 120.500 -0.037 0.000 2.091 33 R HA -0.100 4.241 4.340 0.000 0.000 0.238 33 R C 2.346 178.638 176.300 -0.012 0.000 1.136 33 R CA 0.954 57.039 56.100 -0.025 0.000 0.959 33 R CB -0.421 29.859 30.300 -0.033 0.000 0.856 33 R HN 0.250 nan 8.270 nan 0.000 0.437 34 L N 0.909 122.114 121.223 -0.030 0.000 2.591 34 L HA 0.073 4.413 4.340 0.000 0.000 0.228 34 L C 0.002 176.884 176.870 0.020 0.000 1.133 34 L CA 0.155 54.996 54.840 0.002 0.000 0.880 34 L CB -0.288 41.765 42.059 -0.011 0.000 1.033 34 L HN 0.222 nan 8.230 nan 0.000 0.450 35 E N 1.237 121.441 120.200 0.007 0.000 2.271 35 E HA -0.215 4.135 4.350 0.000 0.000 0.223 35 E C -0.197 176.417 176.600 0.024 0.000 1.223 35 E CA 0.361 56.770 56.400 0.015 0.000 0.704 35 E CB -1.082 28.631 29.700 0.021 0.000 1.194 35 E HN 0.592 nan 8.360 nan 0.000 0.375 36 Q N -0.044 119.771 119.800 0.024 0.000 2.399 36 Q HA 0.458 4.798 4.340 0.000 0.000 0.276 36 Q C 0.077 176.096 176.000 0.032 0.000 1.098 36 Q CA -0.527 55.301 55.803 0.042 0.000 0.827 36 Q CB 2.019 30.805 28.738 0.080 0.000 1.386 36 Q HN 0.250 nan 8.270 nan 0.000 0.443 37 S N -0.416 115.305 115.700 0.036 0.000 2.584 37 S HA 0.158 4.628 4.470 0.000 0.000 0.270 37 S C 1.102 175.721 174.600 0.031 0.000 1.346 37 S CA 0.140 58.357 58.200 0.027 0.000 1.018 37 S CB 0.982 64.198 63.200 0.026 0.000 0.899 37 S HN 0.800 nan 8.310 nan 0.000 0.542 38 G N 1.935 110.748 108.800 0.022 0.000 2.421 38 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 38 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 38 G C -0.984 173.934 174.900 0.031 0.000 1.171 38 G CA 0.656 45.769 45.100 0.022 0.000 0.775 38 G HN 0.681 nan 8.290 nan 0.000 0.543 39 P HA -0.050 nan 4.420 nan 0.000 0.216 39 P C 2.004 179.328 177.300 0.040 0.000 1.150 39 P CA 1.641 64.758 63.100 0.029 0.000 0.837 39 P CB -0.273 31.439 31.700 0.021 0.000 0.786 40 T N -0.155 114.427 114.554 0.048 0.000 2.622 40 T HA -0.136 4.214 4.350 0.000 0.000 0.266 40 T C 1.877 176.640 174.700 0.105 0.000 1.047 40 T CA 1.800 63.938 62.100 0.063 0.000 1.159 40 T CB -1.300 67.612 68.868 0.073 0.000 0.863 40 T HN -0.122 nan 8.240 nan 0.000 0.422 41 V N 1.826 121.823 119.914 0.139 0.000 2.317 41 V HA -0.226 3.895 4.120 0.000 0.000 0.251 41 V C 2.714 178.908 176.094 0.168 0.000 1.065 41 V CA 2.136 64.562 62.300 0.210 0.000 1.049 41 V CB -1.019 30.859 31.823 0.092 0.000 0.651 41 V HN 0.461 nan 8.190 nan 0.000 0.450 42 S N -1.056 114.699 115.700 0.091 0.000 2.383 42 S HA -0.245 4.225 4.470 0.000 0.000 0.227 42 S C 1.992 176.626 174.600 0.057 0.000 1.026 42 S CA 1.443 59.683 58.200 0.066 0.000 0.981 42 S CB -0.296 62.929 63.200 0.041 0.000 0.818 42 S HN 0.651 nan 8.310 nan 0.000 0.472 43 Q N 0.425 120.254 119.800 0.048 0.000 2.050 43 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 43 Q C 2.256 178.262 176.000 0.010 0.000 0.980 43 Q CA 1.671 57.488 55.803 0.023 0.000 0.840 43 Q CB -0.276 28.471 28.738 0.014 0.000 0.898 43 Q HN 0.458 nan 8.270 nan 0.000 0.424 44 T N 0.028 114.589 114.554 0.011 0.000 2.770 44 T HA -0.087 4.263 4.350 0.000 0.000 0.263 44 T C 1.942 176.636 174.700 -0.010 0.000 1.039 44 T CA 1.090 63.151 62.100 -0.066 0.000 1.142 44 T CB -0.182 68.537 68.868 -0.247 0.000 0.868 44 T HN 0.036 nan 8.240 nan 0.000 0.435 45 V N 2.011 121.987 119.914 0.103 0.000 2.324 45 V HA -0.239 3.881 4.120 0.000 0.000 0.250 45 V C 2.894 179.020 176.094 0.053 0.000 1.060 45 V CA 1.800 64.169 62.300 0.116 0.000 1.042 45 V CB -1.300 30.601 31.823 0.129 0.000 0.650 45 V HN 0.537 nan 8.190 nan 0.000 0.450 46 A N -0.219 122.624 122.820 0.038 0.000 1.903 46 A HA -0.341 3.979 4.320 0.000 0.000 0.219 46 A C 2.372 179.961 177.584 0.008 0.000 1.191 46 A CA 2.554 54.603 52.037 0.021 0.000 0.638 46 A CB -0.611 18.398 19.000 0.015 0.000 0.823 46 A HN 0.497 nan 8.150 nan 0.000 0.451 47 R N -1.428 119.069 120.500 -0.006 0.000 2.075 47 R HA 0.006 4.346 4.340 0.000 0.000 0.232 47 R C 2.311 178.602 176.300 -0.016 0.000 1.126 47 R CA 1.728 57.816 56.100 -0.020 0.000 0.963 47 R CB -0.290 29.984 30.300 -0.043 0.000 0.858 47 R HN 0.591 nan 8.270 nan 0.000 0.435 48 M N -0.293 119.300 119.600 -0.012 0.000 2.213 48 M HA -0.168 4.312 4.480 0.000 0.000 0.263 48 M C 1.988 178.299 176.300 0.018 0.000 1.062 48 M CA 1.509 56.810 55.300 0.003 0.000 1.105 48 M CB -0.003 32.614 32.600 0.029 0.000 1.385 48 M HN 0.193 nan 8.290 nan 0.000 0.417 49 E N 0.078 120.290 120.200 0.021 0.000 2.358 49 E HA -0.157 4.193 4.350 0.000 0.000 0.195 49 E C 2.063 178.671 176.600 0.013 0.000 1.010 49 E CA 0.463 56.876 56.400 0.022 0.000 0.856 49 E CB 0.191 29.906 29.700 0.024 0.000 0.795 49 E HN 0.365 nan 8.360 nan 0.000 0.504 50 R N 0.379 120.883 120.500 0.007 0.000 2.100 50 R HA -0.063 4.277 4.340 0.000 0.000 0.220 50 R C 0.595 176.896 176.300 0.002 0.000 1.091 50 R CA 1.353 57.455 56.100 0.003 0.000 0.986 50 R CB 0.203 30.502 30.300 -0.001 0.000 0.888 50 R HN 0.095 nan 8.270 nan 0.000 0.444 51 D N -0.366 120.034 120.400 0.001 0.000 2.340 51 D HA 0.098 4.738 4.640 0.000 0.000 0.220 51 D C 0.707 177.010 176.300 0.006 0.000 1.039 51 D CA 0.921 54.921 54.000 0.000 0.000 0.866 51 D CB 0.513 41.310 40.800 -0.005 0.000 0.913 51 D HN 0.500 nan 8.370 nan 0.000 0.523 52 G N 1.139 109.944 108.800 0.010 0.000 2.198 52 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 52 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 52 G C 0.856 175.768 174.900 0.019 0.000 1.042 52 G CA 0.259 45.368 45.100 0.014 0.000 0.791 52 G HN 0.413 nan 8.290 nan 0.000 0.502 53 L N -1.709 119.528 121.223 0.023 0.000 2.463 53 L HA 0.498 4.838 4.340 0.000 0.000 0.219 53 L C 1.230 178.125 176.870 0.042 0.000 1.088 53 L CA 0.460 55.319 54.840 0.032 0.000 0.849 53 L CB 0.447 42.526 42.059 0.033 0.000 1.012 53 L HN 0.284 nan 8.230 nan 0.000 0.468 54 V N -0.925 119.014 119.914 0.041 0.000 3.206 54 V HA 0.576 4.696 4.120 0.000 0.000 0.305 54 V C -1.527 174.588 176.094 0.036 0.000 1.257 54 V CA -0.625 61.703 62.300 0.045 0.000 1.057 54 V CB 3.162 35.022 31.823 0.062 0.000 1.075 54 V HN -0.311 nan 8.190 nan 0.000 0.443 55 V N 2.582 122.515 119.914 0.033 0.000 2.808 55 V HA 0.482 4.602 4.120 0.000 0.000 0.308 55 V C -0.732 175.377 176.094 0.025 0.000 1.099 55 V CA -0.665 61.651 62.300 0.026 0.000 0.920 55 V CB 2.153 33.989 31.823 0.021 0.000 1.014 55 V HN 0.619 nan 8.190 nan 0.000 0.425 56 V N 4.278 124.205 119.914 0.023 0.000 2.385 56 V HA 0.621 4.741 4.120 0.000 0.000 0.269 56 V C 0.901 177.003 176.094 0.014 0.000 1.043 56 V CA 0.032 62.344 62.300 0.020 0.000 0.906 56 V CB 1.126 32.962 31.823 0.021 0.000 0.995 56 V HN 1.086 nan 8.190 nan 0.000 0.467 57 A N 4.278 127.105 122.820 0.012 0.000 2.275 57 A HA 0.249 4.569 4.320 0.000 0.000 0.276 57 A C 1.526 179.114 177.584 0.007 0.000 1.232 57 A CA 0.410 52.452 52.037 0.009 0.000 0.814 57 A CB 0.025 19.029 19.000 0.006 0.000 1.145 57 A HN 0.711 nan 8.150 nan 0.000 0.508 58 S N -0.348 115.355 115.700 0.005 0.000 2.593 58 S HA 0.023 4.493 4.470 0.000 0.000 0.217 58 S C 0.247 174.849 174.600 0.003 0.000 0.966 58 S CA 0.623 58.825 58.200 0.004 0.000 0.914 58 S CB -0.333 62.869 63.200 0.004 0.000 0.776 58 S HN 0.729 nan 8.310 nan 0.000 0.523 59 D N 0.383 120.784 120.400 0.002 0.000 2.593 59 D HA 0.162 4.802 4.640 0.000 0.000 0.241 59 D C 0.512 176.813 176.300 0.001 0.000 1.257 59 D CA -0.276 53.725 54.000 0.001 0.000 0.828 59 D CB -0.160 40.640 40.800 -0.001 0.000 1.049 59 D HN 0.231 nan 8.370 nan 0.000 0.490 60 R N -0.234 120.268 120.500 0.003 0.000 3.997 60 R HA -0.198 4.142 4.340 0.000 0.000 0.431 60 R C 0.256 176.558 176.300 0.004 0.000 1.066 60 R CA 1.304 57.406 56.100 0.005 0.000 1.382 60 R CB -2.758 27.544 30.300 0.003 0.000 1.978 60 R HN 0.439 nan 8.270 nan 0.000 0.550 61 S N 1.935 117.636 115.700 0.002 0.000 2.549 61 S HA 0.388 4.859 4.470 0.000 0.000 0.286 61 S C 0.621 175.224 174.600 0.006 0.000 1.314 61 S CA -0.594 57.607 58.200 0.000 0.000 1.062 61 S CB 0.988 64.187 63.200 -0.002 0.000 0.865 61 S HN 0.273 nan 8.310 nan 0.000 0.498 62 L N 3.005 124.232 121.223 0.008 0.000 2.278 62 L HA 0.293 4.633 4.340 0.000 0.000 0.287 62 L C 0.342 177.225 176.870 0.020 0.000 1.072 62 L CA -0.364 54.487 54.840 0.018 0.000 0.819 62 L CB 0.436 42.509 42.059 0.023 0.000 1.176 62 L HN 0.604 nan 8.230 nan 0.000 0.435 63 Q N 4.811 124.625 119.800 0.023 0.000 2.400 63 Q HA 0.417 4.757 4.340 0.000 0.000 0.255 63 Q C -0.116 175.904 176.000 0.033 0.000 1.008 63 Q CA -0.247 55.570 55.803 0.024 0.000 0.841 63 Q CB 1.993 30.742 28.738 0.018 0.000 1.220 63 Q HN 0.638 nan 8.270 nan 0.000 0.474 64 M N 1.307 120.932 119.600 0.042 0.000 2.228 64 M HA 0.035 4.515 4.480 0.000 0.000 0.303 64 M C 0.723 177.048 176.300 0.042 0.000 1.099 64 M CA 0.753 56.084 55.300 0.052 0.000 1.171 64 M CB 0.387 33.029 32.600 0.070 0.000 1.412 64 M HN 0.491 nan 8.290 nan 0.000 0.447 65 T N -1.722 112.857 114.554 0.041 0.000 2.952 65 T HA 0.396 4.746 4.350 0.000 0.000 0.286 65 T C -2.262 172.459 174.700 0.035 0.000 1.024 65 T CA -1.857 60.263 62.100 0.033 0.000 1.029 65 T CB 1.110 69.995 68.868 0.028 0.000 1.094 65 T HN 0.349 nan 8.240 nan 0.000 0.515 66 P HA -0.074 nan 4.420 nan 0.000 0.217 66 P C 1.471 178.788 177.300 0.029 0.000 1.148 66 P CA 1.112 64.230 63.100 0.030 0.000 0.828 66 P CB -0.197 31.517 31.700 0.023 0.000 0.783 67 T N -1.420 113.149 114.554 0.025 0.000 2.812 67 T HA -0.039 4.312 4.350 0.000 0.000 0.264 67 T C 2.011 176.727 174.700 0.027 0.000 1.042 67 T CA 1.632 63.745 62.100 0.022 0.000 1.140 67 T CB -1.168 67.712 68.868 0.018 0.000 0.870 67 T HN 0.162 nan 8.240 nan 0.000 0.445 68 G N 1.294 110.115 108.800 0.034 0.000 2.433 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 68 G C 1.577 176.507 174.900 0.049 0.000 1.186 68 G CA 0.704 45.830 45.100 0.043 0.000 0.779 68 G HN 0.377 nan 8.290 nan 0.000 0.543 69 R N -0.176 120.358 120.500 0.057 0.000 2.117 69 R HA -0.119 4.222 4.340 0.000 0.000 0.243 69 R C 2.741 179.068 176.300 0.044 0.000 1.143 69 R CA 2.030 58.175 56.100 0.074 0.000 0.968 69 R CB -0.435 29.912 30.300 0.079 0.000 0.863 69 R HN 0.401 nan 8.270 nan 0.000 0.444 70 T N 1.616 116.186 114.554 0.027 0.000 2.643 70 T HA -0.143 4.207 4.350 0.000 0.000 0.264 70 T C 1.741 176.433 174.700 -0.014 0.000 1.045 70 T CA 1.737 63.841 62.100 0.007 0.000 1.155 70 T CB -0.250 68.624 68.868 0.010 0.000 0.863 70 T HN 0.311 nan 8.240 nan 0.000 0.420 71 L N 0.754 121.975 121.223 -0.003 0.000 2.275 71 L HA 0.218 4.558 4.340 0.000 0.000 0.215 71 L C 2.932 179.783 176.870 -0.031 0.000 1.119 71 L CA 0.920 55.755 54.840 -0.009 0.000 0.790 71 L CB -1.135 40.931 42.059 0.013 0.000 0.919 71 L HN 0.155 nan 8.230 nan 0.000 0.443 72 A N 1.316 124.119 122.820 -0.027 0.000 1.883 72 A HA -0.187 4.133 4.320 0.000 0.000 0.217 72 A C 2.424 179.857 177.584 -0.252 0.000 1.186 72 A CA 2.619 54.618 52.037 -0.062 0.000 0.624 72 A CB -1.124 17.894 19.000 0.030 0.000 0.822 72 A HN 0.494 nan 8.150 nan 0.000 0.444 73 T N 0.303 114.711 114.554 -0.243 0.000 2.770 73 T HA 0.070 4.420 4.350 0.000 0.000 0.263 73 T C 2.250 176.822 174.700 -0.215 0.000 1.039 73 T CA 1.466 63.360 62.100 -0.343 0.000 1.142 73 T CB -0.619 68.153 68.868 -0.160 0.000 0.868 73 T HN 0.603 nan 8.240 nan 0.000 0.435 74 A N 1.322 124.074 122.820 -0.114 0.000 1.917 74 A HA -0.104 4.216 4.320 0.000 0.000 0.219 74 A C 2.616 180.157 177.584 -0.072 0.000 1.182 74 A CA 1.693 53.688 52.037 -0.070 0.000 0.633 74 A CB -1.245 17.733 19.000 -0.037 0.000 0.819 74 A HN 0.350 nan 8.150 nan 0.000 0.448 75 V N -0.888 118.978 119.914 -0.081 0.000 2.295 75 V HA -0.294 3.826 4.120 0.000 0.000 0.246 75 V C 2.544 178.594 176.094 -0.074 0.000 1.049 75 V CA 2.329 64.585 62.300 -0.073 0.000 1.024 75 V CB -0.667 31.129 31.823 -0.045 0.000 0.648 75 V HN 0.603 nan 8.190 nan 0.000 0.447 76 M N 0.075 119.585 119.600 -0.150 0.000 2.073 76 M HA -0.203 4.277 4.480 0.000 0.000 0.258 76 M C 2.236 178.522 176.300 -0.023 0.000 1.070 76 M CA 2.021 57.235 55.300 -0.144 0.000 1.103 76 M CB -0.824 31.538 32.600 -0.396 0.000 1.321 76 M HN 0.196 nan 8.290 nan 0.000 0.405 77 R N -0.247 120.215 120.500 -0.063 0.000 2.083 77 R HA -0.190 4.150 4.340 0.000 0.000 0.237 77 R C 2.002 178.302 176.300 -0.001 0.000 1.137 77 R CA 2.070 58.157 56.100 -0.022 0.000 0.951 77 R CB -0.165 30.113 30.300 -0.037 0.000 0.851 77 R HN 0.380 nan 8.270 nan 0.000 0.434 78 K N -1.464 118.932 120.400 -0.008 0.000 2.217 78 K HA -0.175 4.145 4.320 0.000 0.000 0.202 78 K C 1.985 178.578 176.600 -0.012 0.000 1.051 78 K CA 1.432 57.714 56.287 -0.008 0.000 0.952 78 K CB -0.223 32.267 32.500 -0.018 0.000 0.736 78 K HN 0.381 nan 8.250 nan 0.000 0.453 79 H N 1.096 120.116 119.070 -0.084 0.000 2.357 79 H HA 0.003 4.559 4.556 0.000 0.000 0.301 79 H C 2.043 177.333 175.328 -0.064 0.000 1.082 79 H CA 1.561 57.552 56.048 -0.096 0.000 1.342 79 H CB 0.270 29.971 29.762 -0.102 0.000 1.389 79 H HN -0.028 nan 8.280 nan 0.000 0.511 80 R N -0.331 120.173 120.500 0.006 0.000 2.066 80 R HA -0.035 4.305 4.340 0.000 0.000 0.232 80 R C 2.496 178.750 176.300 -0.077 0.000 1.131 80 R CA 1.403 57.494 56.100 -0.015 0.000 0.955 80 R CB -0.229 30.101 30.300 0.050 0.000 0.851 80 R HN 0.312 nan 8.270 nan 0.000 0.432 81 L N -0.201 120.989 121.223 -0.054 0.000 2.017 81 L HA -0.185 4.155 4.340 0.000 0.000 0.208 81 L C 2.566 179.388 176.870 -0.079 0.000 1.073 81 L CA 1.402 56.215 54.840 -0.045 0.000 0.745 81 L CB -0.556 41.495 42.059 -0.015 0.000 0.894 81 L HN 0.282 nan 8.230 nan 0.000 0.432 82 A N -0.343 122.409 122.820 -0.113 0.000 1.940 82 A HA -0.264 4.056 4.320 0.000 0.000 0.219 82 A C 2.174 179.588 177.584 -0.284 0.000 1.176 82 A CA 1.961 53.900 52.037 -0.164 0.000 0.631 82 A CB -0.482 18.411 19.000 -0.177 0.000 0.814 82 A HN 0.481 nan 8.150 nan 0.000 0.446 83 E N -1.105 118.919 120.200 -0.294 0.000 2.072 83 E HA -0.178 4.172 4.350 0.000 0.000 0.191 83 E C 2.341 178.844 176.600 -0.160 0.000 0.985 83 E CA 1.140 57.389 56.400 -0.252 0.000 0.801 83 E CB -0.090 29.483 29.700 -0.212 0.000 0.750 83 E HN 0.578 nan 8.360 nan 0.000 0.452 84 R N 0.819 121.250 120.500 -0.115 0.000 2.075 84 R HA -0.098 4.242 4.340 0.000 0.000 0.230 84 R C 2.462 178.715 176.300 -0.078 0.000 1.140 84 R CA 1.007 57.063 56.100 -0.073 0.000 0.928 84 R CB -0.552 29.721 30.300 -0.045 0.000 0.834 84 R HN 0.157 nan 8.270 nan 0.000 0.429 85 L N 0.923 122.101 121.223 -0.074 0.000 2.034 85 L HA -0.291 4.049 4.340 0.000 0.000 0.217 85 L C 1.997 178.812 176.870 -0.092 0.000 1.077 85 L CA 1.971 56.779 54.840 -0.053 0.000 0.769 85 L CB -0.493 41.558 42.059 -0.013 0.000 0.890 85 L HN 0.401 nan 8.230 nan 0.000 0.435 86 L N -1.430 119.681 121.223 -0.186 0.000 2.044 86 L HA -0.181 4.159 4.340 0.000 0.000 0.205 86 L C 2.535 179.321 176.870 -0.139 0.000 1.075 86 L CA 1.553 56.257 54.840 -0.226 0.000 0.747 86 L CB -0.822 41.005 42.059 -0.387 0.000 0.903 86 L HN 0.214 nan 8.230 nan 0.000 0.435 87 T N -0.853 113.627 114.554 -0.122 0.000 2.777 87 T HA -0.140 4.210 4.350 0.000 0.000 0.266 87 T C 1.328 175.996 174.700 -0.054 0.000 1.040 87 T CA 1.425 63.477 62.100 -0.080 0.000 1.141 87 T CB -0.033 68.794 68.868 -0.069 0.000 0.868 87 T HN 0.262 nan 8.240 nan 0.000 0.444 88 D N 0.686 121.058 120.400 -0.048 0.000 2.191 88 D HA 0.056 4.696 4.640 0.000 0.000 0.221 88 D C 2.097 178.383 176.300 -0.023 0.000 1.006 88 D CA 0.952 54.934 54.000 -0.030 0.000 0.910 88 D CB -0.604 40.182 40.800 -0.024 0.000 1.031 88 D HN 0.459 nan 8.370 nan 0.000 0.447 89 I N -0.617 119.941 120.570 -0.019 0.000 2.163 89 I HA -0.129 4.041 4.170 0.000 0.000 0.240 89 I C 2.173 178.287 176.117 -0.006 0.000 1.081 89 I CA 1.303 62.598 61.300 -0.007 0.000 1.353 89 I CB -0.299 37.703 38.000 0.003 0.000 1.054 89 I HN -0.084 nan 8.210 nan 0.000 0.407 90 I N 1.775 122.338 120.570 -0.012 0.000 2.394 90 I HA -0.053 4.117 4.170 0.000 0.000 0.251 90 I C 1.708 177.815 176.117 -0.016 0.000 1.136 90 I CA 1.223 62.519 61.300 -0.006 0.000 1.425 90 I CB -0.913 37.081 38.000 -0.010 0.000 1.079 90 I HN 0.669 nan 8.210 nan 0.000 0.425 91 G N 2.122 110.904 108.800 -0.030 0.000 2.225 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 91 G C -0.036 174.845 174.900 -0.032 0.000 1.060 91 G CA 0.236 45.320 45.100 -0.028 0.000 0.833 91 G HN 0.312 nan 8.290 nan 0.000 0.498 92 L N -0.112 121.080 121.223 -0.051 0.000 2.453 92 L HA 0.702 5.042 4.340 0.000 0.000 0.261 92 L C 0.613 177.455 176.870 -0.048 0.000 1.179 92 L CA -0.655 54.153 54.840 -0.053 0.000 0.813 92 L CB 0.788 42.794 42.059 -0.089 0.000 1.110 92 L HN 0.186 nan 8.230 nan 0.000 0.466 93 D N 2.358 122.737 120.400 -0.036 0.000 2.487 93 D HA -0.116 4.524 4.640 0.000 0.000 0.243 93 D C 1.150 177.430 176.300 -0.034 0.000 1.154 93 D CA 0.548 54.531 54.000 -0.028 0.000 0.876 93 D CB 0.501 41.290 40.800 -0.017 0.000 1.161 93 D HN 0.644 nan 8.370 nan 0.000 0.478 94 I N 4.180 124.733 120.570 -0.028 0.000 2.530 94 I HA -0.263 3.907 4.170 0.000 0.000 0.257 94 I C 1.749 177.856 176.117 -0.016 0.000 1.179 94 I CA 0.959 62.243 61.300 -0.027 0.000 1.440 94 I CB -0.038 37.950 38.000 -0.021 0.000 1.087 94 I HN 0.425 nan 8.210 nan 0.000 0.440 95 N N 0.619 119.312 118.700 -0.012 0.000 2.381 95 N HA -0.133 4.607 4.740 0.000 0.000 0.182 95 N C 1.114 176.627 175.510 0.004 0.000 1.025 95 N CA 1.008 54.056 53.050 -0.003 0.000 0.888 95 N CB 0.021 38.507 38.487 -0.003 0.000 0.965 95 N HN 0.431 nan 8.380 nan 0.000 0.438 96 K N -0.189 120.205 120.400 -0.009 0.000 2.387 96 K HA 0.229 4.549 4.320 0.000 0.000 0.203 96 K C 1.357 177.929 176.600 -0.047 0.000 1.030 96 K CA -0.101 56.179 56.287 -0.013 0.000 1.099 96 K CB 0.941 33.431 32.500 -0.018 0.000 0.863 96 K HN -0.150 nan 8.250 nan 0.000 0.529 97 V N 0.462 120.345 119.914 -0.052 0.000 2.667 97 V HA -0.200 3.920 4.120 0.000 0.000 0.252 97 V C 1.921 177.951 176.094 -0.106 0.000 1.065 97 V CA 1.714 63.944 62.300 -0.116 0.000 1.083 97 V CB -0.437 31.327 31.823 -0.098 0.000 0.692 97 V HN 0.407 nan 8.190 nan 0.000 0.468 98 H N 0.725 119.743 119.070 -0.087 0.000 2.276 98 H HA -0.084 4.472 4.556 0.000 0.000 0.307 98 H C 2.125 177.451 175.328 -0.003 0.000 1.061 98 H CA 1.835 57.866 56.048 -0.028 0.000 1.336 98 H CB -0.151 29.637 29.762 0.044 0.000 1.396 98 H HN 0.322 nan 8.280 nan 0.000 0.503 99 D N 0.116 120.562 120.400 0.076 0.000 2.239 99 D HA -0.182 4.458 4.640 0.000 0.000 0.202 99 D C 1.938 178.221 176.300 -0.029 0.000 0.993 99 D CA 1.412 55.435 54.000 0.037 0.000 0.874 99 D CB -0.086 40.756 40.800 0.070 0.000 0.922 99 D HN 0.492 nan 8.370 nan 0.000 0.464 100 E N 0.924 121.054 120.200 -0.117 0.000 2.016 100 E HA -0.010 4.340 4.350 0.000 0.000 0.190 100 E C 2.023 178.423 176.600 -0.334 0.000 0.985 100 E CA 1.250 57.519 56.400 -0.219 0.000 0.802 100 E CB -0.335 29.127 29.700 -0.397 0.000 0.762 100 E HN 0.115 nan 8.360 nan 0.000 0.448 101 A N 0.878 123.431 122.820 -0.445 0.000 2.024 101 A HA -0.219 4.101 4.320 0.000 0.000 0.220 101 A C 1.982 179.453 177.584 -0.188 0.000 1.164 101 A CA 1.873 53.648 52.037 -0.436 0.000 0.643 101 A CB -0.802 17.808 19.000 -0.651 0.000 0.806 101 A HN 0.379 nan 8.150 nan 0.000 0.451 102 D N -0.592 119.732 120.400 -0.126 0.000 2.218 102 D HA -0.110 4.530 4.640 0.000 0.000 0.204 102 D C 2.130 178.547 176.300 0.195 0.000 0.976 102 D CA 0.992 55.016 54.000 0.040 0.000 0.853 102 D CB -0.057 40.751 40.800 0.013 0.000 0.939 102 D HN 0.525 nan 8.370 nan 0.000 0.481 103 R N -1.276 119.358 120.500 0.224 0.000 2.123 103 R HA 0.011 4.351 4.340 0.000 0.000 0.209 103 R C 2.207 178.735 176.300 0.380 0.000 1.078 103 R CA 0.319 56.634 56.100 0.358 0.000 1.028 103 R CB -0.248 30.251 30.300 0.332 0.000 0.939 103 R HN 0.197 nan 8.270 nan 0.000 0.463 104 W N 2.691 123.981 121.300 -0.018 0.000 2.374 104 W HA -0.132 4.528 4.660 0.000 0.000 0.288 104 W C 1.946 178.400 176.519 -0.108 0.000 1.218 104 W CA 1.100 58.415 57.345 -0.050 0.000 1.245 104 W CB -0.645 28.772 29.460 -0.071 0.000 1.126 104 W HN 0.289 nan 8.180 nan 0.000 0.545 105 E N -0.828 119.381 120.200 0.015 0.000 2.219 105 E HA -0.248 4.102 4.350 0.000 0.000 0.198 105 E C 1.268 177.688 176.600 -0.301 0.000 0.998 105 E CA 1.726 58.008 56.400 -0.197 0.000 0.818 105 E CB -0.923 28.585 29.700 -0.321 0.000 0.741 105 E HN 0.388 nan 8.360 nan 0.000 0.477 106 H N 0.358 119.481 119.070 0.087 0.000 2.539 106 H HA 0.127 4.683 4.556 0.000 0.000 0.269 106 H C 1.581 176.920 175.328 0.017 0.000 0.980 106 H CA 1.092 57.168 56.048 0.046 0.000 1.152 106 H CB 1.002 30.790 29.762 0.043 0.000 1.407 106 H HN 0.306 nan 8.280 nan 0.000 0.564 107 V N -3.652 116.299 119.914 0.061 0.000 3.337 107 V HA 0.289 4.409 4.120 0.000 0.000 0.307 107 V C 0.524 176.600 176.094 -0.031 0.000 1.505 107 V CA -0.285 62.014 62.300 -0.001 0.000 1.072 107 V CB 0.347 32.135 31.823 -0.059 0.000 0.929 107 V HN -0.013 nan 8.190 nan 0.000 0.455 108 M N 3.328 122.925 119.600 -0.006 0.000 2.146 108 M HA 0.431 4.911 4.480 0.000 0.000 0.352 108 M C 0.636 176.934 176.300 -0.005 0.000 1.343 108 M CA 0.269 55.568 55.300 -0.001 0.000 1.115 108 M CB 1.527 34.147 32.600 0.033 0.000 1.657 108 M HN 0.677 nan 8.290 nan 0.000 0.471 109 S N 2.654 118.347 115.700 -0.011 0.000 2.617 109 S HA 0.163 4.633 4.470 0.000 0.000 0.269 109 S C 0.611 175.208 174.600 -0.004 0.000 1.292 109 S CA -0.710 57.485 58.200 -0.009 0.000 1.010 109 S CB 0.928 64.120 63.200 -0.014 0.000 0.944 109 S HN 0.674 nan 8.310 nan 0.000 0.536 110 D N 1.206 121.603 120.400 -0.004 0.000 2.104 110 D HA -0.129 4.511 4.640 0.000 0.000 0.194 110 D C 1.807 178.105 176.300 -0.002 0.000 0.994 110 D CA 1.256 55.254 54.000 -0.003 0.000 0.830 110 D CB -0.365 40.434 40.800 -0.003 0.000 0.959 110 D HN 0.664 nan 8.370 nan 0.000 0.452 111 E N 0.517 120.715 120.200 -0.004 0.000 2.048 111 E HA -0.154 4.196 4.350 0.000 0.000 0.202 111 E C 2.350 178.949 176.600 -0.001 0.000 1.021 111 E CA 0.819 57.217 56.400 -0.004 0.000 0.825 111 E CB -0.285 29.411 29.700 -0.007 0.000 0.756 111 E HN 0.160 nan 8.360 nan 0.000 0.454 112 V N 1.107 121.020 119.914 -0.002 0.000 2.667 112 V HA -0.172 3.948 4.120 0.000 0.000 0.252 112 V C 2.381 178.481 176.094 0.010 0.000 1.065 112 V CA 1.644 63.946 62.300 0.004 0.000 1.083 112 V CB -0.435 31.390 31.823 0.003 0.000 0.692 112 V HN 0.280 nan 8.190 nan 0.000 0.468 113 E N 0.857 121.061 120.200 0.007 0.000 2.015 113 E HA -0.221 4.129 4.350 0.000 0.000 0.191 113 E C 2.483 179.086 176.600 0.006 0.000 0.991 113 E CA 1.162 57.566 56.400 0.007 0.000 0.802 113 E CB -0.071 29.630 29.700 0.002 0.000 0.759 113 E HN 0.486 nan 8.360 nan 0.000 0.447 114 R N 0.160 120.662 120.500 0.003 0.000 2.154 114 R HA -0.156 4.185 4.340 0.000 0.000 0.248 114 R C 2.460 178.762 176.300 0.004 0.000 1.155 114 R CA 1.217 57.319 56.100 0.003 0.000 0.979 114 R CB -0.346 29.956 30.300 0.002 0.000 0.869 114 R HN 0.227 nan 8.270 nan 0.000 0.452 115 R N 0.120 120.623 120.500 0.006 0.000 2.057 115 R HA 0.019 4.359 4.340 0.000 0.000 0.224 115 R C 2.274 178.579 176.300 0.009 0.000 1.136 115 R CA 0.299 56.403 56.100 0.007 0.000 0.968 115 R CB -0.635 29.669 30.300 0.007 0.000 0.863 115 R HN 0.070 nan 8.270 nan 0.000 0.433 116 L N 1.469 122.699 121.223 0.012 0.000 2.103 116 L HA -0.188 4.152 4.340 0.000 0.000 0.215 116 L C 2.390 179.265 176.870 0.009 0.000 1.080 116 L CA 1.470 56.318 54.840 0.015 0.000 0.764 116 L CB -0.898 41.173 42.059 0.021 0.000 0.890 116 L HN 0.051 nan 8.230 nan 0.000 0.435 117 V N -1.411 118.507 119.914 0.007 0.000 2.379 117 V HA -0.220 3.900 4.120 0.000 0.000 0.245 117 V C 2.527 178.624 176.094 0.005 0.000 1.044 117 V CA 1.667 63.969 62.300 0.005 0.000 1.036 117 V CB -0.377 31.448 31.823 0.005 0.000 0.664 117 V HN 0.457 nan 8.190 nan 0.000 0.453 118 K N -0.071 120.332 120.400 0.005 0.000 2.283 118 K HA -0.042 4.278 4.320 0.000 0.000 0.202 118 K C 1.783 178.386 176.600 0.005 0.000 1.048 118 K CA 1.675 57.965 56.287 0.005 0.000 0.948 118 K CB 0.081 32.584 32.500 0.004 0.000 0.742 118 K HN 0.672 nan 8.250 nan 0.000 0.458 119 V N -1.861 118.057 119.914 0.006 0.000 3.643 119 V HA 0.250 4.370 4.120 0.000 0.000 0.280 119 V C 0.786 176.883 176.094 0.005 0.000 1.351 119 V CA -0.149 62.155 62.300 0.006 0.000 1.073 119 V CB -0.071 31.757 31.823 0.009 0.000 0.863 119 V HN -0.040 nan 8.190 nan 0.000 0.436 120 L N 0.000 121.225 121.223 0.004 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.840 54.840 0.001 0.000 0.813 120 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502