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_B 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 0.000 176.303 176.300 0.005 0.000 2.045 3 D CA 0.000 54.008 54.000 0.013 0.000 0.868 3 D CB 0.000 40.804 40.800 0.008 0.000 0.688 4 L N 3.309 124.518 121.223 -0.023 0.000 2.599 4 L HA 0.176 4.516 4.340 0.000 0.000 0.230 4 L C 1.842 178.589 176.870 -0.205 0.000 1.141 4 L CA 0.811 55.609 54.840 -0.071 0.000 0.877 4 L CB -0.763 41.265 42.059 -0.052 0.000 1.009 4 L HN 0.629 nan 8.230 nan 0.000 0.447 5 V N -1.891 117.946 119.914 -0.128 0.000 0.572 5 V HA -0.432 3.688 4.120 0.000 0.000 0.092 5 V C 0.681 176.655 176.094 -0.200 0.000 1.935 5 V CA 2.214 64.433 62.300 -0.135 0.000 3.442 5 V CB -0.834 30.933 31.823 -0.094 0.000 0.733 5 V HN 0.565 nan 8.190 nan 0.000 0.760 6 D N -1.393 118.766 120.400 -0.402 0.000 2.696 6 D HA 0.476 5.116 4.640 0.000 0.000 0.251 6 D C 0.667 176.813 176.300 -0.257 0.000 1.188 6 D CA 0.470 54.305 54.000 -0.275 0.000 0.876 6 D CB 2.247 42.938 40.800 -0.181 0.000 1.334 6 D HN 0.235 nan 8.370 nan 0.000 0.540 7 T N 1.877 116.325 114.554 -0.177 0.000 2.698 7 T HA -0.081 4.269 4.350 0.000 0.000 0.260 7 T C 1.691 176.279 174.700 -0.188 0.000 1.044 7 T CA 1.524 63.503 62.100 -0.201 0.000 1.149 7 T CB -0.087 68.610 68.868 -0.286 0.000 0.864 7 T HN 0.474 nan 8.240 nan 0.000 0.419 8 T N 2.363 116.817 114.554 -0.166 0.000 2.653 8 T HA -0.163 4.187 4.350 0.000 0.000 0.268 8 T C 1.891 176.616 174.700 0.042 0.000 1.035 8 T CA 1.487 63.538 62.100 -0.082 0.000 1.154 8 T CB -0.373 68.465 68.868 -0.051 0.000 0.862 8 T HN 0.518 nan 8.240 nan 0.000 0.441 9 E N 0.200 120.439 120.200 0.065 0.000 2.110 9 E HA -0.087 4.263 4.350 0.000 0.000 0.193 9 E C 2.315 179.042 176.600 0.212 0.000 0.988 9 E CA 0.889 57.383 56.400 0.157 0.000 0.804 9 E CB -0.122 29.750 29.700 0.286 0.000 0.745 9 E HN 0.387 nan 8.360 nan 0.000 0.458 10 M N -0.299 119.427 119.600 0.210 0.000 2.123 10 M HA -0.117 4.363 4.480 0.000 0.000 0.263 10 M C 2.068 178.530 176.300 0.269 0.000 1.069 10 M CA 1.350 56.795 55.300 0.242 0.000 1.133 10 M CB -0.920 31.796 32.600 0.194 0.000 1.356 10 M HN 0.129 nan 8.290 nan 0.000 0.415 11 Y N 0.659 120.984 120.300 0.041 0.000 2.207 11 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 11 Y C 2.340 178.270 175.900 0.050 0.000 1.156 11 Y CA 1.076 59.198 58.100 0.037 0.000 1.182 11 Y CB -0.829 37.646 38.460 0.025 0.000 0.979 11 Y HN 0.073 nan 8.280 nan 0.000 0.521 12 L N -0.489 120.867 121.223 0.220 0.000 2.023 12 L HA -0.117 4.223 4.340 0.000 0.000 0.205 12 L C 2.567 179.518 176.870 0.135 0.000 1.073 12 L CA 1.492 56.422 54.840 0.149 0.000 0.745 12 L CB -1.241 40.884 42.059 0.111 0.000 0.900 12 L HN 0.067 nan 8.230 nan 0.000 0.435 13 R N -0.980 119.589 120.500 0.115 0.000 2.119 13 R HA -0.208 4.132 4.340 0.000 0.000 0.246 13 R C 2.088 178.464 176.300 0.126 0.000 1.146 13 R CA 2.192 58.345 56.100 0.088 0.000 0.962 13 R CB -0.269 30.059 30.300 0.047 0.000 0.863 13 R HN 0.346 nan 8.270 nan 0.000 0.442 14 T N 0.890 115.500 114.554 0.093 0.000 2.708 14 T HA -0.112 4.239 4.350 0.000 0.000 0.266 14 T C 1.787 176.516 174.700 0.048 0.000 1.037 14 T CA 1.560 63.690 62.100 0.049 0.000 1.146 14 T CB -0.125 68.735 68.868 -0.014 0.000 0.865 14 T HN 0.215 nan 8.240 nan 0.000 0.435 15 I N -0.085 120.521 120.570 0.060 0.000 2.454 15 I HA -0.157 4.013 4.170 0.000 0.000 0.254 15 I C 2.096 178.261 176.117 0.079 0.000 1.156 15 I CA 1.220 62.549 61.300 0.049 0.000 1.433 15 I CB -0.255 37.781 38.000 0.061 0.000 1.082 15 I HN 0.261 nan 8.210 nan 0.000 0.432 16 Y N 1.109 121.411 120.300 0.004 0.000 2.457 16 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 16 Y C 2.219 178.117 175.900 -0.004 0.000 1.125 16 Y CA 1.125 59.228 58.100 0.004 0.000 1.254 16 Y CB 0.023 38.490 38.460 0.011 0.000 1.012 16 Y HN 0.158 nan 8.280 nan 0.000 0.555 17 E N -0.192 120.083 120.200 0.124 0.000 2.122 17 E HA -0.080 4.270 4.350 0.000 0.000 0.190 17 E C 2.078 178.654 176.600 -0.039 0.000 0.977 17 E CA 0.723 57.153 56.400 0.050 0.000 0.820 17 E CB -0.028 29.712 29.700 0.067 0.000 0.770 17 E HN 0.455 nan 8.360 nan 0.000 0.462 18 L N 1.150 122.353 121.223 -0.034 0.000 1.989 18 L HA -0.238 4.103 4.340 0.000 0.000 0.211 18 L C 2.386 179.209 176.870 -0.079 0.000 1.071 18 L CA 1.448 56.259 54.840 -0.049 0.000 0.749 18 L CB -0.440 41.595 42.059 -0.040 0.000 0.890 18 L HN 0.146 nan 8.230 nan 0.000 0.431 19 E N -0.090 120.044 120.200 -0.110 0.000 2.070 19 E HA -0.304 4.046 4.350 0.000 0.000 0.197 19 E C 2.105 178.606 176.600 -0.165 0.000 1.004 19 E CA 1.463 57.779 56.400 -0.140 0.000 0.805 19 E CB -0.142 29.447 29.700 -0.185 0.000 0.744 19 E HN 0.436 nan 8.360 nan 0.000 0.451 20 E N 0.233 120.292 120.200 -0.234 0.000 2.219 20 E HA -0.216 4.134 4.350 0.000 0.000 0.198 20 E C 0.832 177.370 176.600 -0.103 0.000 0.998 20 E CA 1.276 57.558 56.400 -0.196 0.000 0.818 20 E CB 0.059 29.642 29.700 -0.196 0.000 0.741 20 E HN 0.391 nan 8.360 nan 0.000 0.477 21 E N -1.573 118.578 120.200 -0.082 0.000 2.569 21 E HA 0.255 4.605 4.350 0.000 0.000 0.205 21 E C 0.808 177.378 176.600 -0.049 0.000 1.006 21 E CA 0.286 56.654 56.400 -0.054 0.000 0.985 21 E CB 0.848 30.523 29.700 -0.042 0.000 1.060 21 E HN 0.192 nan 8.360 nan 0.000 0.460 22 G N 0.963 109.729 108.800 -0.057 0.000 2.166 22 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 22 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 22 G C 0.349 175.225 174.900 -0.040 0.000 0.986 22 G CA 0.439 45.511 45.100 -0.046 0.000 0.683 22 G HN 0.264 nan 8.290 nan 0.000 0.527 23 V N 1.175 121.064 119.914 -0.042 0.000 2.607 23 V HA 0.463 4.583 4.120 0.000 0.000 0.289 23 V C 1.086 177.158 176.094 -0.035 0.000 1.053 23 V CA 0.192 62.471 62.300 -0.035 0.000 0.996 23 V CB 1.559 33.361 31.823 -0.035 0.000 0.995 23 V HN 0.342 nan 8.190 nan 0.000 0.476 24 T N 6.910 121.447 114.554 -0.029 0.000 2.769 24 T HA 0.169 4.519 4.350 0.000 0.000 0.293 24 T C -2.333 172.351 174.700 -0.027 0.000 0.931 24 T CA -0.812 61.272 62.100 -0.026 0.000 1.139 24 T CB 0.375 69.230 68.868 -0.020 0.000 0.881 24 T HN 0.530 nan 8.240 nan 0.000 0.532 25 P HA 0.202 nan 4.420 nan 0.000 0.263 25 P C -0.929 176.356 177.300 -0.024 0.000 1.247 25 P CA -0.302 62.782 63.100 -0.027 0.000 0.876 25 P CB 0.181 31.869 31.700 -0.020 0.000 0.928 26 L N 4.465 125.669 121.223 -0.031 0.000 2.385 26 L HA 0.367 4.707 4.340 0.000 0.000 0.273 26 L C 1.696 178.542 176.870 -0.041 0.000 0.990 26 L CA -0.657 54.166 54.840 -0.028 0.000 0.821 26 L CB 1.670 43.715 42.059 -0.023 0.000 1.279 26 L HN 0.140 nan 8.230 nan 0.000 0.412 27 R N 2.001 122.480 120.500 -0.035 0.000 2.174 27 R HA -0.279 4.061 4.340 0.000 0.000 0.253 27 R C 1.770 178.038 176.300 -0.054 0.000 1.165 27 R CA 1.766 57.837 56.100 -0.048 0.000 0.984 27 R CB -0.312 29.980 30.300 -0.014 0.000 0.873 27 R HN 0.833 nan 8.270 nan 0.000 0.456 28 A N 1.261 124.060 122.820 -0.036 0.000 1.940 28 A HA -0.183 4.137 4.320 0.000 0.000 0.219 28 A C 1.958 179.516 177.584 -0.043 0.000 1.176 28 A CA 1.313 53.331 52.037 -0.032 0.000 0.631 28 A CB -0.256 18.730 19.000 -0.022 0.000 0.814 28 A HN 0.200 nan 8.150 nan 0.000 0.446 29 R N -0.424 120.045 120.500 -0.052 0.000 2.062 29 R HA 0.091 4.431 4.340 0.000 0.000 0.226 29 R C 2.023 178.272 176.300 -0.085 0.000 1.125 29 R CA 1.231 57.297 56.100 -0.057 0.000 0.966 29 R CB -0.906 29.363 30.300 -0.051 0.000 0.861 29 R HN 0.554 nan 8.270 nan 0.000 0.433 30 I N 1.970 122.463 120.570 -0.128 0.000 2.194 30 I HA -0.312 3.858 4.170 0.000 0.000 0.246 30 I C 2.780 178.783 176.117 -0.189 0.000 1.093 30 I CA 1.601 62.769 61.300 -0.220 0.000 1.355 30 I CB -0.588 37.174 38.000 -0.395 0.000 1.046 30 I HN 0.145 nan 8.210 nan 0.000 0.413 31 A N 1.387 124.128 122.820 -0.131 0.000 1.859 31 A HA -0.283 4.037 4.320 0.000 0.000 0.217 31 A C 2.221 179.777 177.584 -0.047 0.000 1.198 31 A CA 2.322 54.317 52.037 -0.071 0.000 0.629 31 A CB -0.898 18.080 19.000 -0.038 0.000 0.830 31 A HN 0.651 nan 8.150 nan 0.000 0.446 32 E N -0.925 119.249 120.200 -0.042 0.000 2.204 32 E HA -0.140 4.210 4.350 0.000 0.000 0.194 32 E C 2.058 178.643 176.600 -0.026 0.000 0.989 32 E CA 0.676 57.060 56.400 -0.027 0.000 0.824 32 E CB -0.236 29.450 29.700 -0.024 0.000 0.756 32 E HN 0.451 nan 8.360 nan 0.000 0.477 33 R N 0.715 121.189 120.500 -0.042 0.000 2.062 33 R HA 0.081 4.421 4.340 0.000 0.000 0.229 33 R C 2.185 178.476 176.300 -0.016 0.000 1.128 33 R CA 0.783 56.864 56.100 -0.032 0.000 0.960 33 R CB -0.207 30.064 30.300 -0.048 0.000 0.855 33 R HN 0.284 nan 8.270 nan 0.000 0.432 34 L N 1.223 122.427 121.223 -0.031 0.000 2.592 34 L HA 0.071 4.411 4.340 0.000 0.000 0.227 34 L C -0.091 176.794 176.870 0.026 0.000 1.127 34 L CA 0.183 55.026 54.840 0.007 0.000 0.884 34 L CB -0.012 42.048 42.059 0.001 0.000 1.065 34 L HN 0.180 nan 8.230 nan 0.000 0.457 35 E N 0.736 120.943 120.200 0.012 0.000 2.637 35 E HA -0.197 4.153 4.350 0.000 0.000 0.265 35 E C -0.121 176.495 176.600 0.027 0.000 1.073 35 E CA 0.734 57.145 56.400 0.019 0.000 0.778 35 E CB -1.367 28.349 29.700 0.027 0.000 1.362 35 E HN 0.624 nan 8.360 nan 0.000 0.413 36 Q N -0.247 119.569 119.800 0.027 0.000 2.351 36 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 36 Q C 0.278 176.296 176.000 0.031 0.000 1.077 36 Q CA -0.457 55.373 55.803 0.045 0.000 0.843 36 Q CB 1.834 30.626 28.738 0.091 0.000 1.367 36 Q HN 0.183 nan 8.270 nan 0.000 0.449 37 S N -0.170 115.552 115.700 0.036 0.000 2.579 37 S HA 0.136 4.607 4.470 0.000 0.000 0.275 37 S C 1.181 175.799 174.600 0.029 0.000 1.345 37 S CA 0.087 58.303 58.200 0.027 0.000 1.031 37 S CB 0.962 64.177 63.200 0.026 0.000 0.892 37 S HN 0.793 nan 8.310 nan 0.000 0.529 38 G N 2.713 111.525 108.800 0.019 0.000 2.491 38 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 38 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 38 G C -0.628 174.289 174.900 0.028 0.000 1.180 38 G CA 0.907 46.018 45.100 0.017 0.000 0.774 38 G HN 0.733 nan 8.290 nan 0.000 0.562 39 P HA -0.056 nan 4.420 nan 0.000 0.217 39 P C 1.790 179.115 177.300 0.041 0.000 1.150 39 P CA 1.644 64.762 63.100 0.029 0.000 0.832 39 P CB -0.321 31.392 31.700 0.021 0.000 0.787 40 T N 0.336 114.920 114.554 0.049 0.000 2.643 40 T HA -0.094 4.257 4.350 0.000 0.000 0.264 40 T C 2.034 176.801 174.700 0.111 0.000 1.045 40 T CA 1.381 63.521 62.100 0.066 0.000 1.155 40 T CB -1.141 67.771 68.868 0.073 0.000 0.863 40 T HN -0.128 nan 8.240 nan 0.000 0.420 41 V N 1.714 121.708 119.914 0.134 0.000 2.287 41 V HA -0.201 3.919 4.120 0.000 0.000 0.248 41 V C 2.728 178.914 176.094 0.154 0.000 1.053 41 V CA 2.061 64.476 62.300 0.191 0.000 1.027 41 V CB -0.822 31.036 31.823 0.058 0.000 0.646 41 V HN 0.473 nan 8.190 nan 0.000 0.447 42 S N -1.035 114.715 115.700 0.083 0.000 2.419 42 S HA -0.286 4.184 4.470 0.000 0.000 0.235 42 S C 1.876 176.515 174.600 0.066 0.000 1.019 42 S CA 1.795 60.032 58.200 0.063 0.000 0.982 42 S CB -0.268 62.954 63.200 0.038 0.000 0.789 42 S HN 0.728 nan 8.310 nan 0.000 0.490 43 Q N 0.744 120.583 119.800 0.066 0.000 2.061 43 Q HA -0.070 4.270 4.340 0.000 0.000 0.195 43 Q C 1.965 177.987 176.000 0.037 0.000 0.967 43 Q CA 1.389 57.218 55.803 0.043 0.000 0.829 43 Q CB -0.303 28.452 28.738 0.028 0.000 0.900 43 Q HN 0.398 nan 8.270 nan 0.000 0.450 44 T N 0.704 115.285 114.554 0.046 0.000 2.720 44 T HA -0.118 4.232 4.350 0.000 0.000 0.268 44 T C 1.869 176.581 174.700 0.019 0.000 1.037 44 T CA 1.411 63.486 62.100 -0.043 0.000 1.144 44 T CB -0.194 68.520 68.868 -0.257 0.000 0.864 44 T HN 0.117 nan 8.240 nan 0.000 0.444 45 V N 1.811 121.815 119.914 0.151 0.000 2.295 45 V HA -0.203 3.917 4.120 0.000 0.000 0.246 45 V C 2.898 179.035 176.094 0.072 0.000 1.049 45 V CA 1.717 64.107 62.300 0.150 0.000 1.024 45 V CB -1.350 30.563 31.823 0.150 0.000 0.648 45 V HN 0.530 nan 8.190 nan 0.000 0.447 46 A N 0.640 123.492 122.820 0.054 0.000 1.903 46 A HA -0.342 3.978 4.320 0.000 0.000 0.219 46 A C 2.435 180.031 177.584 0.019 0.000 1.191 46 A CA 2.634 54.690 52.037 0.032 0.000 0.638 46 A CB -0.680 18.334 19.000 0.025 0.000 0.823 46 A HN 0.599 nan 8.150 nan 0.000 0.451 47 R N -0.685 119.819 120.500 0.008 0.000 2.092 47 R HA -0.040 4.300 4.340 0.000 0.000 0.231 47 R C 2.002 178.300 176.300 -0.003 0.000 1.119 47 R CA 1.649 57.745 56.100 -0.006 0.000 0.970 47 R CB -0.370 29.914 30.300 -0.026 0.000 0.864 47 R HN 0.551 nan 8.270 nan 0.000 0.440 48 M N 0.386 119.989 119.600 0.005 0.000 2.213 48 M HA -0.118 4.362 4.480 0.000 0.000 0.263 48 M C 2.149 178.464 176.300 0.025 0.000 1.062 48 M CA 1.707 57.017 55.300 0.016 0.000 1.105 48 M CB -0.294 32.334 32.600 0.046 0.000 1.385 48 M HN 0.311 nan 8.290 nan 0.000 0.417 49 E N 0.929 121.146 120.200 0.029 0.000 2.047 49 E HA -0.202 4.148 4.350 0.000 0.000 0.191 49 E C 2.182 178.793 176.600 0.017 0.000 0.987 49 E CA 0.980 57.396 56.400 0.026 0.000 0.799 49 E CB 0.035 29.751 29.700 0.027 0.000 0.752 49 E HN 0.346 nan 8.360 nan 0.000 0.449 50 R N 0.677 121.185 120.500 0.012 0.000 2.094 50 R HA -0.178 4.162 4.340 0.000 0.000 0.239 50 R C 1.122 177.426 176.300 0.006 0.000 1.137 50 R CA 2.119 58.224 56.100 0.007 0.000 0.943 50 R CB -0.341 29.961 30.300 0.003 0.000 0.850 50 R HN 0.167 nan 8.270 nan 0.000 0.433 51 D N -0.352 120.051 120.400 0.004 0.000 2.390 51 D HA 0.016 4.656 4.640 0.000 0.000 0.235 51 D C 0.765 177.070 176.300 0.009 0.000 1.040 51 D CA 1.193 55.195 54.000 0.003 0.000 0.923 51 D CB -0.202 40.597 40.800 -0.001 0.000 0.886 51 D HN 0.629 nan 8.370 nan 0.000 0.532 52 G N 0.847 109.654 108.800 0.012 0.000 2.273 52 G HA2 -0.310 3.650 3.960 0.000 0.000 0.280 52 G HA3 -0.310 3.650 3.960 0.000 0.000 0.280 52 G C 0.860 175.772 174.900 0.020 0.000 1.047 52 G CA 0.358 45.467 45.100 0.016 0.000 0.869 52 G HN 0.424 nan 8.290 nan 0.000 0.502 53 L N -1.293 119.944 121.223 0.025 0.000 2.357 53 L HA 0.418 4.758 4.340 0.000 0.000 0.211 53 L C 1.262 178.157 176.870 0.042 0.000 1.075 53 L CA 1.051 55.910 54.840 0.033 0.000 0.830 53 L CB 0.541 42.621 42.059 0.034 0.000 0.996 53 L HN 0.591 nan 8.230 nan 0.000 0.467 54 V N -2.545 117.395 119.914 0.043 0.000 2.932 54 V HA 0.576 4.696 4.120 0.000 0.000 0.307 54 V C -0.897 175.220 176.094 0.038 0.000 1.147 54 V CA -0.758 61.570 62.300 0.046 0.000 0.951 54 V CB 2.254 34.114 31.823 0.062 0.000 1.031 54 V HN -0.255 nan 8.190 nan 0.000 0.426 55 V N 4.797 124.730 119.914 0.032 0.000 2.483 55 V HA 0.468 4.588 4.120 0.000 0.000 0.295 55 V C 0.136 176.245 176.094 0.024 0.000 1.035 55 V CA -0.543 61.772 62.300 0.025 0.000 0.896 55 V CB 1.939 33.775 31.823 0.020 0.000 0.986 55 V HN 0.826 nan 8.190 nan 0.000 0.447 56 V N 5.248 125.175 119.914 0.022 0.000 2.299 56 V HA 0.417 4.537 4.120 0.000 0.000 0.255 56 V C 0.893 176.995 176.094 0.014 0.000 1.100 56 V CA -0.397 61.914 62.300 0.019 0.000 0.938 56 V CB 0.495 32.331 31.823 0.020 0.000 1.139 56 V HN 0.995 nan 8.190 nan 0.000 0.490 57 A N 4.125 126.952 122.820 0.011 0.000 2.492 57 A HA 0.254 4.575 4.320 0.000 0.000 0.236 57 A C 1.725 179.312 177.584 0.006 0.000 1.078 57 A CA 0.509 52.551 52.037 0.008 0.000 0.773 57 A CB 0.106 19.109 19.000 0.006 0.000 1.023 57 A HN 0.837 nan 8.150 nan 0.000 0.504 58 S N 0.855 116.558 115.700 0.005 0.000 2.392 58 S HA -0.210 4.260 4.470 0.000 0.000 0.232 58 S C 0.994 175.596 174.600 0.002 0.000 1.041 58 S CA 1.844 60.046 58.200 0.004 0.000 1.026 58 S CB -0.627 62.575 63.200 0.003 0.000 0.845 58 S HN 0.864 nan 8.310 nan 0.000 0.465 59 D N 0.797 121.197 120.400 0.001 0.000 2.392 59 D HA 0.018 4.659 4.640 0.000 0.000 0.228 59 D C 0.758 177.057 176.300 -0.001 0.000 1.003 59 D CA 0.178 54.178 54.000 -0.001 0.000 0.917 59 D CB -0.461 40.337 40.800 -0.003 0.000 0.890 59 D HN 0.420 nan 8.370 nan 0.000 0.532 60 R N -1.218 119.283 120.500 0.001 0.000 3.892 60 R HA -0.138 4.203 4.340 0.000 0.000 0.441 60 R C -0.333 175.968 176.300 0.001 0.000 1.052 60 R CA 0.884 56.985 56.100 0.002 0.000 1.190 60 R CB -2.564 27.736 30.300 0.000 0.000 1.808 60 R HN 0.406 nan 8.270 nan 0.000 0.538 61 S N 0.886 116.586 115.700 0.000 0.000 2.584 61 S HA 0.543 5.013 4.470 0.000 0.000 0.273 61 S C 0.311 174.914 174.600 0.005 0.000 1.311 61 S CA -0.960 57.239 58.200 -0.001 0.000 1.034 61 S CB 1.537 64.734 63.200 -0.004 0.000 0.939 61 S HN 0.077 nan 8.310 nan 0.000 0.513 62 L N 2.182 123.408 121.223 0.006 0.000 2.305 62 L HA 0.430 4.770 4.340 0.000 0.000 0.281 62 L C 0.371 177.252 176.870 0.018 0.000 1.085 62 L CA 0.352 55.202 54.840 0.017 0.000 0.813 62 L CB 0.438 42.509 42.059 0.020 0.000 1.157 62 L HN 0.791 nan 8.230 nan 0.000 0.436 63 Q N 3.673 123.487 119.800 0.024 0.000 2.320 63 Q HA 0.431 4.771 4.340 0.000 0.000 0.268 63 Q C -0.724 175.297 176.000 0.035 0.000 1.023 63 Q CA -0.429 55.389 55.803 0.025 0.000 0.744 63 Q CB 2.200 30.948 28.738 0.018 0.000 1.246 63 Q HN 0.543 nan 8.270 nan 0.000 0.462 64 M N 2.579 122.206 119.600 0.045 0.000 2.303 64 M HA 0.017 4.497 4.480 0.000 0.000 0.350 64 M C 0.916 177.243 176.300 0.045 0.000 1.518 64 M CA 0.387 55.720 55.300 0.055 0.000 1.070 64 M CB 0.056 32.703 32.600 0.078 0.000 1.910 64 M HN 0.613 nan 8.290 nan 0.000 0.458 65 T N 1.457 116.035 114.554 0.040 0.000 2.701 65 T HA 0.178 4.529 4.350 0.000 0.000 0.303 65 T C -1.498 173.223 174.700 0.035 0.000 1.030 65 T CA -1.332 60.788 62.100 0.032 0.000 1.010 65 T CB 0.237 69.121 68.868 0.028 0.000 1.007 65 T HN 0.486 nan 8.240 nan 0.000 0.532 66 P HA -0.151 nan 4.420 nan 0.000 0.216 66 P C 1.590 178.908 177.300 0.030 0.000 1.153 66 P CA 1.820 64.938 63.100 0.030 0.000 0.858 66 P CB -0.576 31.138 31.700 0.023 0.000 0.789 67 T N -1.805 112.764 114.554 0.025 0.000 2.770 67 T HA -0.025 4.325 4.350 0.000 0.000 0.263 67 T C 2.336 177.053 174.700 0.028 0.000 1.039 67 T CA 1.363 63.477 62.100 0.022 0.000 1.142 67 T CB -1.657 67.222 68.868 0.018 0.000 0.868 67 T HN 0.127 nan 8.240 nan 0.000 0.435 68 G N 1.690 110.511 108.800 0.035 0.000 2.529 68 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 68 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 68 G C 1.678 176.609 174.900 0.051 0.000 1.177 68 G CA 1.064 46.191 45.100 0.045 0.000 0.773 68 G HN 0.506 nan 8.290 nan 0.000 0.573 69 R N -0.272 120.264 120.500 0.060 0.000 2.083 69 R HA -0.092 4.248 4.340 0.000 0.000 0.237 69 R C 2.829 179.152 176.300 0.037 0.000 1.137 69 R CA 2.047 58.194 56.100 0.079 0.000 0.951 69 R CB -0.680 29.674 30.300 0.090 0.000 0.851 69 R HN 0.350 nan 8.270 nan 0.000 0.434 70 T N 1.543 116.112 114.554 0.025 0.000 2.653 70 T HA -0.225 4.125 4.350 0.000 0.000 0.268 70 T C 1.745 176.435 174.700 -0.017 0.000 1.035 70 T CA 1.598 63.701 62.100 0.004 0.000 1.154 70 T CB -0.240 68.633 68.868 0.009 0.000 0.862 70 T HN 0.171 nan 8.240 nan 0.000 0.441 71 L N 0.454 121.674 121.223 -0.005 0.000 1.961 71 L HA -0.159 4.182 4.340 0.000 0.000 0.210 71 L C 3.091 179.933 176.870 -0.047 0.000 1.072 71 L CA 1.558 56.392 54.840 -0.011 0.000 0.749 71 L CB -0.933 41.135 42.059 0.014 0.000 0.889 71 L HN 0.303 nan 8.230 nan 0.000 0.432 72 A N 0.157 122.952 122.820 -0.042 0.000 1.909 72 A HA -0.383 3.937 4.320 0.000 0.000 0.221 72 A C 2.342 179.726 177.584 -0.333 0.000 1.223 72 A CA 3.374 55.341 52.037 -0.117 0.000 0.658 72 A CB -1.444 17.550 19.000 -0.010 0.000 0.831 72 A HN 0.628 nan 8.150 nan 0.000 0.462 73 T N -2.356 112.004 114.554 -0.323 0.000 2.788 73 T HA 0.064 4.414 4.350 0.000 0.000 0.268 73 T C 1.911 176.483 174.700 -0.213 0.000 1.044 73 T CA 2.088 63.967 62.100 -0.367 0.000 1.139 73 T CB -0.684 68.080 68.868 -0.174 0.000 0.867 73 T HN 0.801 nan 8.240 nan 0.000 0.454 74 A N 1.386 124.130 122.820 -0.126 0.000 1.858 74 A HA 0.067 4.387 4.320 0.000 0.000 0.216 74 A C 2.697 180.234 177.584 -0.079 0.000 1.190 74 A CA 1.847 53.838 52.037 -0.077 0.000 0.617 74 A CB -1.190 17.782 19.000 -0.045 0.000 0.827 74 A HN 0.446 nan 8.150 nan 0.000 0.443 75 V N 0.146 120.008 119.914 -0.088 0.000 2.255 75 V HA -0.354 3.766 4.120 0.000 0.000 0.247 75 V C 2.704 178.753 176.094 -0.074 0.000 1.051 75 V CA 2.175 64.423 62.300 -0.086 0.000 1.018 75 V CB -0.846 30.935 31.823 -0.070 0.000 0.641 75 V HN 0.505 nan 8.190 nan 0.000 0.445 76 M N -0.566 118.956 119.600 -0.130 0.000 2.082 76 M HA -0.217 4.264 4.480 0.000 0.000 0.258 76 M C 2.338 178.634 176.300 -0.007 0.000 1.069 76 M CA 1.850 57.096 55.300 -0.090 0.000 1.102 76 M CB -1.260 31.184 32.600 -0.260 0.000 1.336 76 M HN 0.279 nan 8.290 nan 0.000 0.404 77 R N 0.506 120.973 120.500 -0.054 0.000 2.115 77 R HA -0.204 4.136 4.340 0.000 0.000 0.239 77 R C 2.224 178.521 176.300 -0.004 0.000 1.133 77 R CA 2.066 58.152 56.100 -0.023 0.000 0.935 77 R CB -0.137 30.142 30.300 -0.036 0.000 0.853 77 R HN 0.421 nan 8.270 nan 0.000 0.433 78 K N -1.498 118.896 120.400 -0.010 0.000 2.097 78 K HA -0.202 4.118 4.320 0.000 0.000 0.205 78 K C 2.058 178.652 176.600 -0.010 0.000 1.050 78 K CA 1.627 57.910 56.287 -0.008 0.000 0.938 78 K CB -0.375 32.115 32.500 -0.017 0.000 0.718 78 K HN 0.358 nan 8.250 nan 0.000 0.442 79 H N 1.700 120.722 119.070 -0.079 0.000 2.319 79 H HA -0.052 4.504 4.556 0.000 0.000 0.299 79 H C 2.000 177.292 175.328 -0.059 0.000 1.092 79 H CA 1.811 57.806 56.048 -0.088 0.000 1.302 79 H CB 0.228 29.937 29.762 -0.089 0.000 1.373 79 H HN 0.053 nan 8.280 nan 0.000 0.497 80 R N -0.378 120.104 120.500 -0.029 0.000 2.075 80 R HA -0.089 4.251 4.340 0.000 0.000 0.232 80 R C 2.222 178.465 176.300 -0.095 0.000 1.126 80 R CA 1.060 57.130 56.100 -0.050 0.000 0.963 80 R CB -0.468 29.859 30.300 0.045 0.000 0.858 80 R HN 0.282 nan 8.270 nan 0.000 0.435 81 L N 1.128 122.315 121.223 -0.061 0.000 2.042 81 L HA -0.138 4.202 4.340 0.000 0.000 0.210 81 L C 2.462 179.287 176.870 -0.076 0.000 1.076 81 L CA 1.875 56.687 54.840 -0.047 0.000 0.749 81 L CB -1.279 40.770 42.059 -0.016 0.000 0.893 81 L HN 0.167 nan 8.230 nan 0.000 0.432 82 A N -0.971 121.782 122.820 -0.113 0.000 1.858 82 A HA -0.231 4.089 4.320 0.000 0.000 0.216 82 A C 2.177 179.602 177.584 -0.265 0.000 1.190 82 A CA 1.591 53.533 52.037 -0.158 0.000 0.617 82 A CB -0.630 18.273 19.000 -0.162 0.000 0.827 82 A HN 0.487 nan 8.150 nan 0.000 0.443 83 E N -0.601 119.403 120.200 -0.326 0.000 2.147 83 E HA -0.259 4.091 4.350 0.000 0.000 0.199 83 E C 2.369 178.861 176.600 -0.180 0.000 1.005 83 E CA 1.541 57.771 56.400 -0.283 0.000 0.810 83 E CB -0.157 29.381 29.700 -0.269 0.000 0.736 83 E HN 0.532 nan 8.360 nan 0.000 0.460 84 R N 0.050 120.470 120.500 -0.134 0.000 2.056 84 R HA -0.120 4.220 4.340 0.000 0.000 0.227 84 R C 2.586 178.834 176.300 -0.087 0.000 1.149 84 R CA 1.072 57.120 56.100 -0.086 0.000 0.937 84 R CB -0.714 29.552 30.300 -0.055 0.000 0.835 84 R HN 0.137 nan 8.270 nan 0.000 0.430 85 L N 1.773 122.947 121.223 -0.081 0.000 2.034 85 L HA -0.227 4.113 4.340 0.000 0.000 0.217 85 L C 1.948 178.758 176.870 -0.099 0.000 1.077 85 L CA 1.778 56.582 54.840 -0.060 0.000 0.769 85 L CB -0.650 41.397 42.059 -0.020 0.000 0.890 85 L HN 0.148 nan 8.230 nan 0.000 0.435 86 L N -1.087 120.022 121.223 -0.191 0.000 1.961 86 L HA -0.223 4.117 4.340 0.000 0.000 0.210 86 L C 2.422 179.208 176.870 -0.141 0.000 1.072 86 L CA 2.183 56.883 54.840 -0.234 0.000 0.749 86 L CB -1.336 40.507 42.059 -0.360 0.000 0.889 86 L HN 0.273 nan 8.230 nan 0.000 0.432 87 T N -0.815 113.665 114.554 -0.124 0.000 2.622 87 T HA -0.214 4.136 4.350 0.000 0.000 0.266 87 T C 1.450 176.117 174.700 -0.056 0.000 1.047 87 T CA 1.823 63.875 62.100 -0.081 0.000 1.159 87 T CB -0.326 68.500 68.868 -0.069 0.000 0.863 87 T HN 0.293 nan 8.240 nan 0.000 0.422 88 D N 0.599 120.969 120.400 -0.050 0.000 2.088 88 D HA -0.003 4.637 4.640 0.000 0.000 0.196 88 D C 2.153 178.437 176.300 -0.026 0.000 0.983 88 D CA 1.007 54.987 54.000 -0.032 0.000 0.846 88 D CB -0.397 40.386 40.800 -0.027 0.000 0.992 88 D HN 0.336 nan 8.370 nan 0.000 0.448 89 I N 0.563 121.119 120.570 -0.024 0.000 2.185 89 I HA -0.158 4.012 4.170 0.000 0.000 0.235 89 I C 2.214 178.323 176.117 -0.012 0.000 1.069 89 I CA 0.431 61.723 61.300 -0.012 0.000 1.354 89 I CB -0.306 37.693 38.000 -0.001 0.000 1.093 89 I HN -0.014 nan 8.210 nan 0.000 0.411 90 I N 1.460 122.018 120.570 -0.019 0.000 2.399 90 I HA -0.210 3.961 4.170 0.000 0.000 0.254 90 I C 1.898 178.000 176.117 -0.025 0.000 1.146 90 I CA 1.561 62.851 61.300 -0.017 0.000 1.412 90 I CB -2.193 35.781 38.000 -0.043 0.000 1.076 90 I HN 0.628 nan 8.210 nan 0.000 0.432 91 G N 1.401 110.178 108.800 -0.037 0.000 2.179 91 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 91 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 91 G C 0.225 175.102 174.900 -0.038 0.000 1.010 91 G CA 0.496 45.576 45.100 -0.032 0.000 0.736 91 G HN 0.412 nan 8.290 nan 0.000 0.513 92 L N 0.483 121.671 121.223 -0.059 0.000 2.467 92 L HA 0.551 4.891 4.340 0.000 0.000 0.270 92 L C 0.703 177.542 176.870 -0.052 0.000 1.205 92 L CA -0.108 54.696 54.840 -0.060 0.000 0.828 92 L CB 0.637 42.636 42.059 -0.100 0.000 1.101 92 L HN 0.273 nan 8.230 nan 0.000 0.479 93 D N 3.403 123.781 120.400 -0.037 0.000 2.502 93 D HA -0.102 4.538 4.640 0.000 0.000 0.249 93 D C 1.470 177.751 176.300 -0.032 0.000 1.188 93 D CA 0.220 54.204 54.000 -0.027 0.000 0.890 93 D CB 0.384 41.174 40.800 -0.017 0.000 1.140 93 D HN 0.561 nan 8.370 nan 0.000 0.505 94 I N 4.492 125.046 120.570 -0.028 0.000 2.290 94 I HA -0.334 3.836 4.170 0.000 0.000 0.253 94 I C 1.335 177.445 176.117 -0.011 0.000 1.112 94 I CA 1.441 62.727 61.300 -0.024 0.000 1.377 94 I CB -0.502 37.487 38.000 -0.018 0.000 1.060 94 I HN 0.620 nan 8.210 nan 0.000 0.428 95 N N 0.741 119.436 118.700 -0.007 0.000 2.309 95 N HA -0.183 4.557 4.740 0.000 0.000 0.182 95 N C 1.226 176.744 175.510 0.013 0.000 1.018 95 N CA 1.083 54.135 53.050 0.003 0.000 0.876 95 N CB -0.085 38.403 38.487 0.002 0.000 0.972 95 N HN 0.449 nan 8.380 nan 0.000 0.434 96 K N 0.215 120.615 120.400 -0.001 0.000 2.358 96 K HA 0.199 4.519 4.320 0.000 0.000 0.197 96 K C 1.618 178.200 176.600 -0.030 0.000 1.025 96 K CA -0.129 56.157 56.287 -0.002 0.000 1.104 96 K CB 0.690 33.184 32.500 -0.011 0.000 0.855 96 K HN -0.122 nan 8.250 nan 0.000 0.531 97 V N 0.632 120.521 119.914 -0.042 0.000 2.515 97 V HA -0.243 3.877 4.120 0.000 0.000 0.250 97 V C 2.079 178.118 176.094 -0.091 0.000 1.058 97 V CA 1.877 64.115 62.300 -0.104 0.000 1.064 97 V CB -0.448 31.315 31.823 -0.100 0.000 0.675 97 V HN 0.413 nan 8.190 nan 0.000 0.461 98 H N 1.041 120.074 119.070 -0.062 0.000 2.299 98 H HA -0.141 4.416 4.556 0.000 0.000 0.302 98 H C 1.940 177.289 175.328 0.034 0.000 1.078 98 H CA 2.204 58.255 56.048 0.005 0.000 1.323 98 H CB -0.179 29.622 29.762 0.064 0.000 1.381 98 H HN 0.493 nan 8.280 nan 0.000 0.498 99 D N -0.011 120.425 120.400 0.061 0.000 2.309 99 D HA -0.114 4.526 4.640 0.000 0.000 0.212 99 D C 1.792 178.079 176.300 -0.022 0.000 0.968 99 D CA 0.904 54.924 54.000 0.034 0.000 0.882 99 D CB 0.132 40.977 40.800 0.075 0.000 0.918 99 D HN 0.477 nan 8.370 nan 0.000 0.503 100 E N 0.141 120.273 120.200 -0.114 0.000 2.075 100 E HA 0.058 4.408 4.350 0.000 0.000 0.190 100 E C 2.210 178.645 176.600 -0.276 0.000 0.969 100 E CA 0.492 56.777 56.400 -0.192 0.000 0.815 100 E CB -0.059 29.409 29.700 -0.386 0.000 0.776 100 E HN 0.242 nan 8.360 nan 0.000 0.457 101 A N 1.821 124.424 122.820 -0.362 0.000 1.978 101 A HA -0.215 4.105 4.320 0.000 0.000 0.220 101 A C 1.915 179.446 177.584 -0.089 0.000 1.170 101 A CA 1.809 53.639 52.037 -0.345 0.000 0.636 101 A CB -0.470 18.177 19.000 -0.589 0.000 0.810 101 A HN 0.137 nan 8.150 nan 0.000 0.448 102 D N -0.627 119.732 120.400 -0.069 0.000 2.182 102 D HA -0.141 4.499 4.640 0.000 0.000 0.201 102 D C 2.144 178.575 176.300 0.219 0.000 0.986 102 D CA 1.182 55.221 54.000 0.064 0.000 0.847 102 D CB -0.102 40.708 40.800 0.017 0.000 0.942 102 D HN 0.500 nan 8.370 nan 0.000 0.467 103 R N -1.360 119.282 120.500 0.236 0.000 2.087 103 R HA -0.003 4.337 4.340 0.000 0.000 0.216 103 R C 2.281 178.821 176.300 0.400 0.000 1.114 103 R CA 0.512 56.824 56.100 0.355 0.000 1.002 103 R CB -0.247 30.242 30.300 0.315 0.000 0.903 103 R HN 0.208 nan 8.270 nan 0.000 0.445 104 W N 2.502 123.811 121.300 0.015 0.000 2.350 104 W HA -0.160 4.500 4.660 0.000 0.000 0.289 104 W C 1.958 178.433 176.519 -0.075 0.000 1.215 104 W CA 1.302 58.633 57.345 -0.023 0.000 1.236 104 W CB -0.643 28.787 29.460 -0.050 0.000 1.130 104 W HN 0.299 nan 8.180 nan 0.000 0.541 105 E N -0.958 119.282 120.200 0.068 0.000 2.130 105 E HA -0.271 4.079 4.350 0.000 0.000 0.196 105 E C 1.533 177.978 176.600 -0.258 0.000 0.998 105 E CA 1.886 58.196 56.400 -0.151 0.000 0.806 105 E CB -1.033 28.504 29.700 -0.272 0.000 0.738 105 E HN 0.401 nan 8.360 nan 0.000 0.459 106 H N -0.319 118.800 119.070 0.081 0.000 2.535 106 H HA 0.137 4.693 4.556 0.000 0.000 0.273 106 H C 1.791 177.128 175.328 0.015 0.000 0.983 106 H CA 0.736 56.808 56.048 0.041 0.000 1.238 106 H CB 0.633 30.417 29.762 0.036 0.000 1.412 106 H HN 0.109 nan 8.280 nan 0.000 0.562 107 V N 0.762 120.724 119.914 0.079 0.000 3.644 107 V HA 0.079 4.199 4.120 0.000 0.000 0.267 107 V C 0.873 176.945 176.094 -0.037 0.000 1.277 107 V CA 0.083 62.384 62.300 0.001 0.000 1.096 107 V CB 0.129 31.913 31.823 -0.065 0.000 0.828 107 V HN 0.175 nan 8.190 nan 0.000 0.446 108 M N 1.288 120.881 119.600 -0.012 0.000 2.185 108 M HA 0.282 4.762 4.480 0.000 0.000 0.357 108 M C 0.619 176.913 176.300 -0.010 0.000 1.260 108 M CA 0.097 55.390 55.300 -0.011 0.000 1.124 108 M CB 1.030 33.650 32.600 0.034 0.000 1.600 108 M HN 0.388 nan 8.290 nan 0.000 0.467 109 S N 2.775 118.466 115.700 -0.016 0.000 2.645 109 S HA 0.230 4.700 4.470 0.000 0.000 0.266 109 S C 0.325 174.922 174.600 -0.006 0.000 1.258 109 S CA -0.772 57.421 58.200 -0.012 0.000 0.990 109 S CB 0.882 64.072 63.200 -0.017 0.000 0.967 109 S HN 0.732 nan 8.310 nan 0.000 0.556 110 D N 0.430 120.826 120.400 -0.006 0.000 2.149 110 D HA -0.052 4.588 4.640 0.000 0.000 0.201 110 D C 1.829 178.127 176.300 -0.003 0.000 0.972 110 D CA 0.855 54.852 54.000 -0.005 0.000 0.835 110 D CB -0.293 40.504 40.800 -0.005 0.000 0.966 110 D HN 0.608 nan 8.370 nan 0.000 0.476 111 E N 0.683 120.880 120.200 -0.005 0.000 2.049 111 E HA -0.136 4.214 4.350 0.000 0.000 0.198 111 E C 2.237 178.836 176.600 -0.001 0.000 1.007 111 E CA 0.692 57.090 56.400 -0.004 0.000 0.809 111 E CB -0.189 29.507 29.700 -0.007 0.000 0.749 111 E HN 0.089 nan 8.360 nan 0.000 0.450 112 V N 1.411 121.324 119.914 -0.002 0.000 2.515 112 V HA -0.196 3.924 4.120 0.000 0.000 0.250 112 V C 2.437 178.538 176.094 0.011 0.000 1.058 112 V CA 1.736 64.038 62.300 0.005 0.000 1.064 112 V CB -0.425 31.401 31.823 0.004 0.000 0.675 112 V HN 0.291 nan 8.190 nan 0.000 0.461 113 E N 0.359 120.563 120.200 0.007 0.000 2.001 113 E HA -0.242 4.108 4.350 0.000 0.000 0.195 113 E C 2.550 179.153 176.600 0.005 0.000 1.002 113 E CA 1.072 57.476 56.400 0.006 0.000 0.819 113 E CB -0.108 29.593 29.700 0.001 0.000 0.769 113 E HN 0.238 nan 8.360 nan 0.000 0.454 114 R N 0.657 121.158 120.500 0.002 0.000 2.133 114 R HA -0.176 4.164 4.340 0.000 0.000 0.247 114 R C 2.370 178.672 176.300 0.004 0.000 1.151 114 R CA 1.461 57.562 56.100 0.002 0.000 0.971 114 R CB -0.751 29.549 30.300 0.001 0.000 0.866 114 R HN 0.095 nan 8.270 nan 0.000 0.447 115 R N 0.408 120.910 120.500 0.005 0.000 2.066 115 R HA -0.063 4.277 4.340 0.000 0.000 0.232 115 R C 2.136 178.441 176.300 0.008 0.000 1.131 115 R CA 1.146 57.250 56.100 0.006 0.000 0.955 115 R CB -0.919 29.384 30.300 0.006 0.000 0.851 115 R HN 0.109 nan 8.270 nan 0.000 0.432 116 L N -0.033 121.197 121.223 0.012 0.000 2.131 116 L HA -0.076 4.265 4.340 0.000 0.000 0.210 116 L C 2.235 179.110 176.870 0.007 0.000 1.092 116 L CA 1.227 56.075 54.840 0.014 0.000 0.759 116 L CB -0.680 41.391 42.059 0.021 0.000 0.903 116 L HN 0.086 nan 8.230 nan 0.000 0.435 117 V N -0.680 119.238 119.914 0.005 0.000 2.380 117 V HA -0.345 3.775 4.120 0.000 0.000 0.251 117 V C 2.347 178.443 176.094 0.003 0.000 1.063 117 V CA 1.828 64.130 62.300 0.003 0.000 1.055 117 V CB -0.244 31.581 31.823 0.003 0.000 0.657 117 V HN 0.521 nan 8.190 nan 0.000 0.455 118 K N -1.092 119.311 120.400 0.004 0.000 2.079 118 K HA 0.021 4.341 4.320 0.000 0.000 0.214 118 K C 1.878 178.480 176.600 0.004 0.000 1.024 118 K CA 1.100 57.390 56.287 0.004 0.000 0.948 118 K CB -0.857 31.645 32.500 0.004 0.000 0.830 118 K HN 0.186 nan 8.250 nan 0.000 0.452 119 V N 2.385 122.302 119.914 0.005 0.000 2.265 119 V HA -0.264 3.856 4.120 0.000 0.000 0.259 119 V C 1.725 177.822 176.094 0.004 0.000 1.084 119 V CA 1.513 63.816 62.300 0.006 0.000 1.076 119 V CB -0.686 31.142 31.823 0.009 0.000 0.680 119 V HN 0.260 nan 8.190 nan 0.000 0.452 120 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 -0.000 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