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 1kd1_1_H DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGAAATVLEE IADKVEELR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.037 177.300 -0.438 0.000 1.155 1 P CA 0.000 62.765 63.100 -0.558 0.000 0.800 1 P CB 0.000 31.496 31.700 -0.341 0.000 0.726 2 V N -0.519 119.191 119.914 -0.341 0.000 2.719 2 V HA -0.060 4.060 4.120 0.000 0.000 0.252 2 V C 1.883 177.933 176.094 -0.072 0.000 1.065 2 V CA 1.866 64.086 62.300 -0.133 0.000 1.086 2 V CB -1.279 30.534 31.823 -0.016 0.000 0.700 2 V HN 0.476 nan 8.190 nan 0.000 0.467 3 Y N -0.328 119.914 120.300 -0.096 0.000 2.485 3 Y HA 0.733 5.283 4.550 0.000 0.000 0.260 3 Y C 0.416 176.256 175.900 -0.100 0.000 1.173 3 Y CA -1.050 57.010 58.100 -0.068 0.000 1.252 3 Y CB -0.700 37.726 38.460 -0.056 0.000 1.123 3 Y HN 0.021 nan 8.280 nan 0.000 0.524 4 V N 2.604 122.229 119.914 -0.482 0.000 2.347 4 V HA 0.189 4.309 4.120 0.000 0.000 0.280 4 V C -0.260 175.688 176.094 -0.244 0.000 1.021 4 V CA -0.525 61.398 62.300 -0.629 0.000 0.847 4 V CB 1.393 32.591 31.823 -1.041 0.000 0.990 4 V HN 0.303 nan 8.190 nan 0.000 0.444 5 D N 4.052 124.425 120.400 -0.045 0.000 2.398 5 D HA 0.200 4.840 4.640 0.000 0.000 0.210 5 D C -0.237 176.177 176.300 0.190 0.000 1.094 5 D CA 0.629 54.675 54.000 0.076 0.000 0.839 5 D CB 0.836 41.757 40.800 0.202 0.000 0.963 5 D HN 0.526 nan 8.370 nan 0.000 0.506 6 F N -0.509 119.568 119.950 0.211 0.000 2.650 6 F HA 0.474 5.001 4.527 -0.000 0.000 0.310 6 F C -1.393 174.509 175.800 0.170 0.000 1.112 6 F CA -1.586 56.505 58.000 0.152 0.000 0.986 6 F CB 0.966 40.042 39.000 0.126 0.000 1.285 6 F HN -0.415 nan 8.300 nan 0.000 0.440 7 D N 1.794 122.417 120.400 0.372 0.000 2.198 7 D HA 0.520 5.160 4.640 0.000 0.000 0.245 7 D C -1.093 175.393 176.300 0.310 0.000 1.079 7 D CA -0.265 53.889 54.000 0.257 0.000 0.854 7 D CB 2.006 42.878 40.800 0.120 0.000 1.148 7 D HN 0.546 nan 8.370 nan 0.000 0.456 8 V N 6.285 126.378 119.914 0.299 0.000 2.348 8 V HA 0.297 4.417 4.120 0.000 0.000 0.270 8 V C -1.842 174.334 176.094 0.137 0.000 1.037 8 V CA -1.541 60.901 62.300 0.237 0.000 0.872 8 V CB 0.896 32.887 31.823 0.280 0.000 1.002 8 V HN 0.630 nan 8.190 nan 0.000 0.464 9 P HA -0.001 nan 4.420 nan 0.000 0.264 9 P C 0.929 178.268 177.300 0.065 0.000 1.179 9 P CA 0.423 63.562 63.100 0.065 0.000 0.763 9 P CB 0.706 32.432 31.700 0.043 0.000 0.806 10 A N 3.726 126.579 122.820 0.056 0.000 1.896 10 A HA -0.291 4.029 4.320 0.000 0.000 0.220 10 A C 1.826 179.443 177.584 0.055 0.000 1.206 10 A CA 2.237 54.307 52.037 0.055 0.000 0.647 10 A CB -1.232 17.793 19.000 0.042 0.000 0.828 10 A HN 0.584 nan 8.150 nan 0.000 0.455 11 D N -0.469 119.957 120.400 0.044 0.000 2.117 11 D HA -0.132 4.508 4.640 0.000 0.000 0.197 11 D C 1.968 178.294 176.300 0.044 0.000 0.987 11 D CA 1.202 55.226 54.000 0.040 0.000 0.829 11 D CB -0.328 40.489 40.800 0.028 0.000 0.961 11 D HN 0.477 nan 8.370 nan 0.000 0.460 12 L N 0.995 122.245 121.223 0.044 0.000 2.046 12 L HA -0.188 4.152 4.340 0.000 0.000 0.208 12 L C 2.510 179.419 176.870 0.065 0.000 1.077 12 L CA 1.360 56.224 54.840 0.041 0.000 0.747 12 L CB -0.148 41.930 42.059 0.030 0.000 0.896 12 L HN -0.016 nan 8.230 nan 0.000 0.432 13 E N -0.209 120.043 120.200 0.087 0.000 2.118 13 E HA -0.274 4.076 4.350 0.000 0.000 0.195 13 E C 1.636 178.312 176.600 0.126 0.000 0.992 13 E CA 1.699 58.172 56.400 0.121 0.000 0.804 13 E CB 0.039 29.814 29.700 0.125 0.000 0.741 13 E HN 0.533 nan 8.360 nan 0.000 0.458 14 D N 0.758 121.215 120.400 0.094 0.000 2.084 14 D HA -0.163 4.477 4.640 0.000 0.000 0.194 14 D C 1.588 177.942 176.300 0.089 0.000 0.990 14 D CA 1.207 55.258 54.000 0.085 0.000 0.826 14 D CB -0.318 40.519 40.800 0.062 0.000 0.971 14 D HN 0.264 nan 8.370 nan 0.000 0.453 15 D N 0.914 121.360 120.400 0.076 0.000 2.149 15 D HA -0.126 4.514 4.640 0.000 0.000 0.198 15 D C 2.013 178.378 176.300 0.108 0.000 0.990 15 D CA 1.022 55.064 54.000 0.071 0.000 0.839 15 D CB -0.207 40.623 40.800 0.049 0.000 0.948 15 D HN 0.134 nan 8.370 nan 0.000 0.460 16 A N 0.893 123.801 122.820 0.147 0.000 1.845 16 A HA -0.126 4.194 4.320 0.000 0.000 0.215 16 A C 2.447 180.249 177.584 0.363 0.000 1.195 16 A CA 0.960 53.158 52.037 0.269 0.000 0.616 16 A CB -0.900 18.252 19.000 0.254 0.000 0.832 16 A HN 0.185 nan 8.150 nan 0.000 0.443 17 L N -0.704 120.678 121.223 0.265 0.000 2.042 17 L HA -0.241 4.099 4.340 0.000 0.000 0.210 17 L C 2.659 179.559 176.870 0.051 0.000 1.076 17 L CA 1.805 56.719 54.840 0.123 0.000 0.749 17 L CB -0.711 41.412 42.059 0.107 0.000 0.893 17 L HN 0.496 nan 8.230 nan 0.000 0.432 18 E N 0.115 120.357 120.200 0.071 0.000 2.070 18 E HA -0.282 4.068 4.350 0.000 0.000 0.197 18 E C 2.298 178.919 176.600 0.034 0.000 1.004 18 E CA 1.356 57.782 56.400 0.043 0.000 0.805 18 E CB -0.242 29.487 29.700 0.048 0.000 0.744 18 E HN 0.522 nan 8.360 nan 0.000 0.451 19 A N 1.118 123.980 122.820 0.070 0.000 1.908 19 A HA -0.202 4.118 4.320 0.000 0.000 0.218 19 A C 2.167 179.773 177.584 0.037 0.000 1.181 19 A CA 1.259 53.340 52.037 0.073 0.000 0.627 19 A CB -0.586 18.492 19.000 0.129 0.000 0.818 19 A HN 0.235 nan 8.150 nan 0.000 0.445 20 L N 0.264 121.482 121.223 -0.009 0.000 2.046 20 L HA -0.170 4.170 4.340 0.000 0.000 0.208 20 L C 2.220 179.011 176.870 -0.133 0.000 1.077 20 L CA 2.427 57.163 54.840 -0.173 0.000 0.747 20 L CB -0.720 41.047 42.059 -0.488 0.000 0.896 20 L HN 0.546 nan 8.230 nan 0.000 0.432 21 E N -0.724 119.417 120.200 -0.099 0.000 2.077 21 E HA -0.200 4.150 4.350 0.000 0.000 0.193 21 E C 2.130 178.694 176.600 -0.059 0.000 0.989 21 E CA 1.771 58.118 56.400 -0.089 0.000 0.800 21 E CB -0.386 29.272 29.700 -0.069 0.000 0.746 21 E HN 0.588 nan 8.360 nan 0.000 0.452 22 V N -1.213 118.681 119.914 -0.034 0.000 2.809 22 V HA 0.013 4.133 4.120 0.000 0.000 0.256 22 V C 2.177 178.258 176.094 -0.020 0.000 1.080 22 V CA 1.310 63.598 62.300 -0.020 0.000 1.102 22 V CB -0.458 31.362 31.823 -0.004 0.000 0.705 22 V HN 0.176 nan 8.190 nan 0.000 0.475 23 A N 2.598 125.402 122.820 -0.026 0.000 1.873 23 A HA -0.151 4.169 4.320 0.000 0.000 0.215 23 A C 2.430 179.994 177.584 -0.032 0.000 1.186 23 A CA 1.890 53.914 52.037 -0.021 0.000 0.616 23 A CB -0.529 18.457 19.000 -0.022 0.000 0.823 23 A HN 0.752 nan 8.150 nan 0.000 0.442 24 R N -0.281 120.187 120.500 -0.054 0.000 2.120 24 R HA -0.084 4.256 4.340 0.000 0.000 0.234 24 R C 1.098 177.375 176.300 -0.040 0.000 1.123 24 R CA 1.674 57.742 56.100 -0.054 0.000 0.975 24 R CB -0.583 29.671 30.300 -0.077 0.000 0.866 24 R HN 0.398 nan 8.270 nan 0.000 0.446 25 D N 0.266 120.644 120.400 -0.036 0.000 2.162 25 D HA -0.033 4.607 4.640 0.000 0.000 0.205 25 D C 1.519 177.808 176.300 -0.017 0.000 0.964 25 D CA 1.635 55.619 54.000 -0.027 0.000 0.847 25 D CB 0.017 40.801 40.800 -0.026 0.000 0.988 25 D HN 0.279 nan 8.370 nan 0.000 0.480 26 T N -0.240 114.305 114.554 -0.014 0.000 3.010 26 T HA 0.190 4.540 4.350 0.000 0.000 0.252 26 T C 1.195 175.892 174.700 -0.005 0.000 1.047 26 T CA 0.740 62.835 62.100 -0.008 0.000 1.140 26 T CB 0.518 69.384 68.868 -0.004 0.000 0.885 26 T HN 0.140 nan 8.240 nan 0.000 0.464 27 G N 0.659 109.456 108.800 -0.006 0.000 3.175 27 G HA2 0.717 4.677 3.960 0.000 0.000 0.153 27 G HA3 0.717 4.677 3.960 0.000 0.000 0.153 27 G C -1.295 173.602 174.900 -0.006 0.000 1.216 27 G CA -0.184 44.915 45.100 -0.002 0.000 0.943 27 G HN 0.470 nan 8.290 nan 0.000 0.611 28 A N -0.974 121.845 122.820 -0.001 0.000 2.386 28 A HA 0.776 5.096 4.320 0.000 0.000 0.311 28 A C -0.720 176.862 177.584 -0.004 0.000 1.068 28 A CA -0.323 51.712 52.037 -0.004 0.000 0.743 28 A CB 1.734 20.735 19.000 0.001 0.000 1.258 28 A HN 1.953 nan 8.150 nan 0.000 0.429 29 V N -0.960 118.946 119.914 -0.014 0.000 2.971 29 V HA 0.790 4.910 4.120 0.000 0.000 0.309 29 V C -1.268 174.817 176.094 -0.015 0.000 1.130 29 V CA -1.164 61.125 62.300 -0.019 0.000 0.964 29 V CB 2.091 33.880 31.823 -0.056 0.000 1.029 29 V HN 0.679 nan 8.190 nan 0.000 0.427 30 K N 2.844 123.242 120.400 -0.004 0.000 2.274 30 K HA 0.589 4.909 4.320 0.000 0.000 0.262 30 K C -0.817 175.781 176.600 -0.004 0.000 0.961 30 K CA -0.380 55.908 56.287 0.001 0.000 0.833 30 K CB 1.976 34.486 32.500 0.016 0.000 1.102 30 K HN 0.879 nan 8.250 nan 0.000 0.436 31 K N 0.655 121.050 120.400 -0.009 0.000 2.182 31 K HA 0.711 5.031 4.320 0.000 0.000 0.262 31 K C -0.026 176.576 176.600 0.003 0.000 0.957 31 K CA -0.958 55.322 56.287 -0.010 0.000 0.842 31 K CB 1.648 34.136 32.500 -0.020 0.000 1.099 31 K HN 0.719 nan 8.250 nan 0.000 0.438 32 G N 1.142 109.948 108.800 0.010 0.000 2.911 32 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 32 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 32 G C 0.414 175.327 174.900 0.022 0.000 1.136 32 G CA -0.567 44.543 45.100 0.015 0.000 0.764 32 G HN 0.481 nan 8.290 nan 0.000 0.626 33 T N 1.375 115.944 114.554 0.025 0.000 2.759 33 T HA -0.204 4.146 4.350 0.000 0.000 0.269 33 T C 2.287 177.017 174.700 0.051 0.000 1.042 33 T CA 2.029 64.149 62.100 0.033 0.000 1.140 33 T CB -0.203 68.692 68.868 0.045 0.000 0.864 33 T HN 0.618 nan 8.240 nan 0.000 0.455 34 N N 0.978 119.702 118.700 0.040 0.000 2.058 34 N HA -0.087 4.653 4.740 0.000 0.000 0.191 34 N C 1.853 177.384 175.510 0.034 0.000 1.037 34 N CA 1.379 54.451 53.050 0.037 0.000 0.848 34 N CB -0.154 38.345 38.487 0.019 0.000 1.021 34 N HN 0.478 nan 8.380 nan 0.000 0.422 35 E N -1.067 119.148 120.200 0.024 0.000 2.153 35 E HA -0.118 4.232 4.350 0.000 0.000 0.194 35 E C 1.577 178.192 176.600 0.026 0.000 0.988 35 E CA 1.273 57.685 56.400 0.021 0.000 0.811 35 E CB -0.084 29.625 29.700 0.014 0.000 0.746 35 E HN 0.424 nan 8.360 nan 0.000 0.466 36 T N 0.444 115.015 114.554 0.029 0.000 2.737 36 T HA -0.114 4.236 4.350 0.000 0.000 0.265 36 T C 2.032 176.749 174.700 0.027 0.000 1.038 36 T CA 1.588 63.705 62.100 0.029 0.000 1.144 36 T CB -0.380 68.502 68.868 0.023 0.000 0.866 36 T HN 0.166 nan 8.240 nan 0.000 0.434 37 T N 2.481 117.061 114.554 0.044 0.000 2.665 37 T HA -0.126 4.224 4.350 0.000 0.000 0.268 37 T C 1.917 176.647 174.700 0.050 0.000 1.035 37 T CA 1.201 63.344 62.100 0.071 0.000 1.151 37 T CB -0.259 68.709 68.868 0.167 0.000 0.862 37 T HN 0.469 nan 8.240 nan 0.000 0.438 38 K N 1.047 121.470 120.400 0.039 0.000 2.280 38 K HA 0.021 4.341 4.320 0.000 0.000 0.202 38 K C 2.655 179.270 176.600 0.025 0.000 1.047 38 K CA 0.936 57.240 56.287 0.028 0.000 0.942 38 K CB -0.109 32.404 32.500 0.021 0.000 0.739 38 K HN 0.191 nan 8.250 nan 0.000 0.457 39 S N 1.532 117.248 115.700 0.027 0.000 2.345 39 S HA -0.026 4.444 4.470 0.000 0.000 0.219 39 S C 1.981 176.597 174.600 0.026 0.000 1.031 39 S CA 0.822 59.038 58.200 0.026 0.000 0.984 39 S CB -0.164 63.055 63.200 0.031 0.000 0.874 39 S HN 0.198 nan 8.310 nan 0.000 0.451 40 I N 1.812 122.398 120.570 0.026 0.000 2.248 40 I HA -0.251 3.919 4.170 0.000 0.000 0.248 40 I C 2.372 178.504 176.117 0.025 0.000 1.107 40 I CA 1.410 62.725 61.300 0.025 0.000 1.373 40 I CB -0.529 37.479 38.000 0.013 0.000 1.055 40 I HN 0.387 nan 8.210 nan 0.000 0.418 41 E N 0.677 120.893 120.200 0.027 0.000 2.076 41 E HA -0.127 4.223 4.350 0.000 0.000 0.190 41 E C 2.115 178.726 176.600 0.020 0.000 0.979 41 E CA 0.718 57.132 56.400 0.024 0.000 0.807 41 E CB -0.044 29.672 29.700 0.025 0.000 0.761 41 E HN 0.457 nan 8.360 nan 0.000 0.454 42 R N -0.254 120.257 120.500 0.019 0.000 2.313 42 R HA 0.069 4.409 4.340 0.000 0.000 0.199 42 R C 1.257 177.567 176.300 0.016 0.000 0.958 42 R CA 0.509 56.618 56.100 0.016 0.000 1.047 42 R CB 0.291 30.599 30.300 0.015 0.000 0.955 42 R HN 0.282 nan 8.270 nan 0.000 0.481 43 G N 0.704 109.516 108.800 0.019 0.000 2.189 43 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 43 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 43 G C 0.925 175.836 174.900 0.020 0.000 0.975 43 G CA 0.803 45.915 45.100 0.019 0.000 0.644 43 G HN 0.486 nan 8.290 nan 0.000 0.537 44 S N -0.482 115.230 115.700 0.020 0.000 2.660 44 S HA 0.617 5.087 4.470 0.000 0.000 0.223 44 S C 1.102 175.718 174.600 0.027 0.000 0.963 44 S CA 1.090 59.302 58.200 0.020 0.000 0.932 44 S CB 0.268 63.479 63.200 0.018 0.000 0.775 44 S HN 1.836 nan 8.310 nan 0.000 0.531 45 A N 0.710 123.549 122.820 0.031 0.000 2.309 45 A HA 0.638 4.958 4.320 0.000 0.000 0.298 45 A C 0.630 178.239 177.584 0.041 0.000 1.165 45 A CA -0.660 51.402 52.037 0.042 0.000 0.821 45 A CB 0.766 19.794 19.000 0.046 0.000 1.102 45 A HN 0.394 nan 8.150 nan 0.000 0.500 46 E N 0.457 120.687 120.200 0.049 0.000 2.290 46 E HA 0.262 4.612 4.350 0.000 0.000 0.199 46 E C -0.768 175.856 176.600 0.040 0.000 0.912 46 E CA 0.264 56.688 56.400 0.039 0.000 0.924 46 E CB 0.564 30.287 29.700 0.038 0.000 0.901 46 E HN 0.506 nan 8.360 nan 0.000 0.487 47 L N 0.872 122.139 121.223 0.075 0.000 2.562 47 L HA 0.325 4.665 4.340 0.000 0.000 0.266 47 L C -1.449 175.504 176.870 0.138 0.000 0.949 47 L CA -1.011 53.863 54.840 0.056 0.000 0.879 47 L CB 1.961 44.048 42.059 0.047 0.000 1.278 47 L HN -0.127 nan 8.230 nan 0.000 0.404 48 V N 0.991 120.949 119.914 0.073 0.000 2.513 48 V HA 0.680 4.800 4.120 0.000 0.000 0.299 48 V C -0.701 175.434 176.094 0.068 0.000 1.035 48 V CA -0.472 61.925 62.300 0.161 0.000 0.889 48 V CB 1.495 33.376 31.823 0.096 0.000 0.988 48 V HN 0.541 nan 8.190 nan 0.000 0.440 49 F N 3.042 123.027 119.950 0.058 0.000 2.420 49 F HA 0.773 5.300 4.527 -0.000 0.000 0.342 49 F C 0.160 176.012 175.800 0.087 0.000 1.113 49 F CA -0.883 57.167 58.000 0.084 0.000 1.059 49 F CB 2.032 41.077 39.000 0.075 0.000 1.128 49 F HN 0.374 nan 8.300 nan 0.000 0.475 50 V N 3.240 123.330 119.914 0.293 0.000 2.525 50 V HA 0.687 4.807 4.120 0.000 0.000 0.299 50 V C 0.066 176.384 176.094 0.374 0.000 1.034 50 V CA -1.133 61.339 62.300 0.286 0.000 0.863 50 V CB 1.435 33.430 31.823 0.286 0.000 0.999 50 V HN 0.965 nan 8.190 nan 0.000 0.423 51 A N 3.503 126.472 122.820 0.249 0.000 2.386 51 A HA 0.466 4.786 4.320 0.000 0.000 0.246 51 A C 0.742 178.451 177.584 0.207 0.000 1.089 51 A CA 0.025 52.185 52.037 0.205 0.000 0.790 51 A CB 0.298 19.380 19.000 0.138 0.000 1.042 51 A HN 0.920 nan 8.150 nan 0.000 0.497 52 E N -0.627 119.632 120.200 0.099 0.000 2.511 52 E HA -0.011 4.339 4.350 0.000 0.000 0.209 52 E C -0.567 176.020 176.600 -0.022 0.000 0.986 52 E CA 0.286 56.667 56.400 -0.032 0.000 0.974 52 E CB 0.355 29.960 29.700 -0.159 0.000 1.030 52 E HN 0.802 nan 8.360 nan 0.000 0.490 53 D N 0.871 121.292 120.400 0.035 0.000 2.895 53 D HA 0.046 4.686 4.640 0.000 0.000 0.258 53 D C -0.104 176.228 176.300 0.053 0.000 1.311 53 D CA -0.306 53.709 54.000 0.025 0.000 0.843 53 D CB 0.059 40.872 40.800 0.022 0.000 1.055 53 D HN -0.209 nan 8.370 nan 0.000 0.486 54 V N 0.833 120.805 119.914 0.097 0.000 2.407 54 V HA 0.332 4.452 4.120 0.000 0.000 0.278 54 V C 0.082 176.228 176.094 0.085 0.000 1.037 54 V CA -0.410 61.947 62.300 0.095 0.000 0.900 54 V CB 1.373 33.262 31.823 0.111 0.000 0.983 54 V HN 0.246 nan 8.190 nan 0.000 0.459 55 Q N 5.149 124.980 119.800 0.052 0.000 2.274 55 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 55 Q C -2.699 173.319 176.000 0.029 0.000 1.015 55 Q CA -1.480 54.347 55.803 0.040 0.000 0.775 55 Q CB 2.653 31.407 28.738 0.026 0.000 1.256 55 Q HN 0.634 nan 8.270 nan 0.000 0.442 56 P HA 0.212 nan 4.420 nan 0.000 0.272 56 P C 0.037 177.369 177.300 0.053 0.000 1.223 56 P CA -0.165 62.955 63.100 0.034 0.000 0.784 56 P CB 0.792 32.505 31.700 0.022 0.000 0.923 57 E N 0.222 120.472 120.200 0.084 0.000 2.418 57 E HA -0.149 4.201 4.350 0.000 0.000 0.197 57 E C 1.215 177.844 176.600 0.049 0.000 1.026 57 E CA 0.566 57.055 56.400 0.147 0.000 0.862 57 E CB 0.013 29.873 29.700 0.266 0.000 0.799 57 E HN 0.520 nan 8.360 nan 0.000 0.518 58 E N 0.909 121.130 120.200 0.034 0.000 2.130 58 E HA -0.187 4.163 4.350 0.000 0.000 0.196 58 E C 1.752 178.354 176.600 0.003 0.000 0.998 58 E CA 0.899 57.307 56.400 0.014 0.000 0.806 58 E CB -0.124 29.579 29.700 0.005 0.000 0.738 58 E HN 0.301 nan 8.360 nan 0.000 0.459 59 I N -0.221 120.348 120.570 -0.002 0.000 2.502 59 I HA -0.236 3.934 4.170 0.000 0.000 0.258 59 I C 1.305 177.437 176.117 0.025 0.000 1.172 59 I CA 0.775 62.082 61.300 0.012 0.000 1.430 59 I CB 0.029 38.032 38.000 0.004 0.000 1.086 59 I HN 0.029 nan 8.210 nan 0.000 0.440 60 V N -0.999 118.838 119.914 -0.128 0.000 3.497 60 V HA 0.057 4.177 4.120 0.000 0.000 0.272 60 V C 1.924 177.745 176.094 -0.454 0.000 1.474 60 V CA 0.073 62.167 62.300 -0.343 0.000 1.025 60 V CB 0.484 31.981 31.823 -0.544 0.000 0.820 60 V HN 0.220 nan 8.190 nan 0.000 0.437 61 M N 1.289 120.705 119.600 -0.308 0.000 2.186 61 M HA -0.322 4.158 4.480 0.000 0.000 0.249 61 M C 2.263 178.513 176.300 -0.083 0.000 1.081 61 M CA 2.776 57.984 55.300 -0.153 0.000 1.072 61 M CB -0.953 31.660 32.600 0.022 0.000 1.318 61 M HN 0.712 nan 8.290 nan 0.000 0.405 62 H N 0.074 119.052 119.070 -0.153 0.000 2.428 62 H HA -0.026 4.530 4.556 0.000 0.000 0.296 62 H C 1.923 177.163 175.328 -0.148 0.000 1.062 62 H CA 1.042 57.022 56.048 -0.115 0.000 1.350 62 H CB -0.797 28.914 29.762 -0.085 0.000 1.403 62 H HN 0.304 nan 8.280 nan 0.000 0.533 63 I N 2.277 122.382 120.570 -0.774 0.000 2.093 63 I HA -0.242 3.928 4.170 0.000 0.000 0.239 63 I C -0.303 175.508 176.117 -0.509 0.000 1.026 63 I CA 1.530 62.456 61.300 -0.623 0.000 1.295 63 I CB -2.345 35.307 38.000 -0.581 0.000 1.007 63 I HN 0.258 nan 8.210 nan 0.000 0.401 64 P HA -0.237 nan 4.420 nan 0.000 0.206 64 P C 1.747 178.909 177.300 -0.231 0.000 1.142 64 P CA 1.876 64.569 63.100 -0.677 0.000 0.946 64 P CB -0.179 31.346 31.700 -0.292 0.000 0.777 65 E N -0.895 119.264 120.200 -0.068 0.000 2.114 65 E HA -0.251 4.099 4.350 0.000 0.000 0.199 65 E C 1.916 178.522 176.600 0.011 0.000 1.008 65 E CA 1.052 57.463 56.400 0.018 0.000 0.810 65 E CB -0.623 29.098 29.700 0.034 0.000 0.739 65 E HN -0.037 nan 8.360 nan 0.000 0.456 66 L N 0.808 122.014 121.223 -0.027 0.000 2.012 66 L HA -0.163 4.177 4.340 0.000 0.000 0.210 66 L C 2.291 179.163 176.870 0.003 0.000 1.073 66 L CA 2.374 57.211 54.840 -0.004 0.000 0.748 66 L CB -0.764 41.291 42.059 -0.005 0.000 0.891 66 L HN 0.188 nan 8.230 nan 0.000 0.431 67 A N -1.054 121.749 122.820 -0.028 0.000 1.930 67 A HA -0.195 4.125 4.320 0.000 0.000 0.217 67 A C 1.993 179.658 177.584 0.135 0.000 1.175 67 A CA 1.739 53.812 52.037 0.060 0.000 0.627 67 A CB -0.760 18.300 19.000 0.100 0.000 0.815 67 A HN 0.557 nan 8.150 nan 0.000 0.443 68 D N 0.217 120.712 120.400 0.159 0.000 2.117 68 D HA -0.160 4.480 4.640 0.000 0.000 0.197 68 D C 1.753 178.103 176.300 0.082 0.000 0.987 68 D CA 1.614 55.703 54.000 0.149 0.000 0.829 68 D CB -0.444 40.453 40.800 0.163 0.000 0.961 68 D HN 0.871 nan 8.370 nan 0.000 0.460 69 E N 0.103 120.340 120.200 0.063 0.000 2.512 69 E HA -0.030 4.320 4.350 0.000 0.000 0.195 69 E C 0.920 177.543 176.600 0.037 0.000 1.083 69 E CA 0.402 56.828 56.400 0.044 0.000 0.873 69 E CB 0.174 29.897 29.700 0.038 0.000 0.897 69 E HN -0.025 nan 8.360 nan 0.000 0.514 70 K N -0.263 120.163 120.400 0.043 0.000 2.483 70 K HA 0.146 4.466 4.320 0.000 0.000 0.206 70 K C 1.020 177.641 176.600 0.035 0.000 1.086 70 K CA 0.412 56.720 56.287 0.035 0.000 1.052 70 K CB 1.313 33.833 32.500 0.034 0.000 0.904 70 K HN 0.301 nan 8.250 nan 0.000 0.557 71 G N 1.464 110.287 108.800 0.040 0.000 2.322 71 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 71 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 71 G C 0.437 175.355 174.900 0.030 0.000 0.992 71 G CA 0.668 45.785 45.100 0.028 0.000 0.624 71 G HN 0.144 nan 8.290 nan 0.000 0.543 72 V N 2.761 122.705 119.914 0.049 0.000 2.599 72 V HA 0.315 4.435 4.120 0.000 0.000 0.300 72 V C -1.233 174.906 176.094 0.076 0.000 1.034 72 V CA -0.341 61.992 62.300 0.054 0.000 1.115 72 V CB 1.040 32.900 31.823 0.062 0.000 0.934 72 V HN 0.205 nan 8.190 nan 0.000 0.485 73 P HA 0.504 nan 4.420 nan 0.000 0.282 73 P C -1.070 176.233 177.300 0.006 0.000 1.249 73 P CA -0.273 62.791 63.100 -0.061 0.000 0.806 73 P CB 0.683 32.317 31.700 -0.110 0.000 0.984 74 F N 1.057 120.913 119.950 -0.158 0.000 2.601 74 F HA 0.770 5.297 4.527 0.000 0.000 0.309 74 F C -1.544 174.083 175.800 -0.289 0.000 1.089 74 F CA -1.336 56.525 58.000 -0.232 0.000 0.940 74 F CB 1.193 40.061 39.000 -0.221 0.000 1.273 74 F HN 0.177 nan 8.300 nan 0.000 0.450 75 I N 3.126 123.596 120.570 -0.166 0.000 2.730 75 I HA 0.566 4.736 4.170 0.000 0.000 0.298 75 I C -1.613 174.466 176.117 -0.063 0.000 1.089 75 I CA -1.046 60.146 61.300 -0.181 0.000 1.041 75 I CB 2.065 39.872 38.000 -0.321 0.000 1.235 75 I HN 0.723 nan 8.210 nan 0.000 0.423 76 F N 5.664 125.730 119.950 0.193 0.000 2.385 76 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 76 F C -0.110 175.769 175.800 0.132 0.000 1.100 76 F CA -0.798 57.285 58.000 0.137 0.000 1.116 76 F CB 1.793 40.822 39.000 0.049 0.000 1.166 76 F HN 0.047 nan 8.300 nan 0.000 0.511 77 V N 3.174 123.308 119.914 0.367 0.000 2.680 77 V HA 0.207 4.327 4.120 0.000 0.000 0.309 77 V C 0.332 176.532 176.094 0.177 0.000 1.052 77 V CA -0.747 61.707 62.300 0.258 0.000 0.908 77 V CB 1.778 33.767 31.823 0.277 0.000 1.001 77 V HN 0.701 nan 8.190 nan 0.000 0.431 78 E N 1.147 121.421 120.200 0.123 0.000 2.016 78 E HA -0.024 4.326 4.350 0.000 0.000 0.190 78 E C 0.473 177.111 176.600 0.064 0.000 0.985 78 E CA 0.781 57.222 56.400 0.068 0.000 0.802 78 E CB -0.017 29.713 29.700 0.050 0.000 0.762 78 E HN 0.614 nan 8.360 nan 0.000 0.448 79 Q N 1.262 121.105 119.800 0.072 0.000 2.288 79 Q HA 0.100 4.440 4.340 0.000 0.000 0.254 79 Q C 0.968 177.014 176.000 0.077 0.000 0.932 79 Q CA 0.060 55.901 55.803 0.062 0.000 0.902 79 Q CB 1.698 30.468 28.738 0.053 0.000 1.203 79 Q HN 0.282 nan 8.270 nan 0.000 0.415 80 Q N 2.170 122.009 119.800 0.065 0.000 2.137 80 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 80 Q C 0.300 176.337 176.000 0.062 0.000 0.960 80 Q CA 1.161 57.005 55.803 0.067 0.000 0.847 80 Q CB 0.504 29.275 28.738 0.054 0.000 0.915 80 Q HN 0.578 nan 8.270 nan 0.000 0.448 81 D N 0.416 120.848 120.400 0.053 0.000 2.317 81 D HA -0.092 4.548 4.640 0.000 0.000 0.211 81 D C 0.935 177.282 176.300 0.078 0.000 0.966 81 D CA 0.586 54.618 54.000 0.054 0.000 0.876 81 D CB 0.142 40.961 40.800 0.032 0.000 0.927 81 D HN 0.296 nan 8.370 nan 0.000 0.519 82 D N 0.485 120.932 120.400 0.078 0.000 2.137 82 D HA -0.084 4.556 4.640 0.000 0.000 0.202 82 D C 2.142 178.503 176.300 0.101 0.000 0.970 82 D CA 0.163 54.224 54.000 0.101 0.000 0.837 82 D CB -0.140 40.712 40.800 0.087 0.000 0.981 82 D HN 0.125 nan 8.370 nan 0.000 0.475 83 L N 1.183 122.455 121.223 0.082 0.000 2.046 83 L HA 0.020 4.359 4.340 0.000 0.000 0.208 83 L C 2.135 179.009 176.870 0.006 0.000 1.077 83 L CA 1.980 56.845 54.840 0.042 0.000 0.747 83 L CB -1.050 41.060 42.059 0.086 0.000 0.896 83 L HN 0.047 nan 8.230 nan 0.000 0.432 84 G N -1.804 107.020 108.800 0.040 0.000 2.446 84 G HA2 -0.391 3.569 3.960 0.000 0.000 0.217 84 G HA3 -0.391 3.569 3.960 0.000 0.000 0.217 84 G C 1.594 176.511 174.900 0.028 0.000 1.168 84 G CA 1.079 46.197 45.100 0.029 0.000 0.771 84 G HN 0.611 nan 8.290 nan 0.000 0.551 85 H N 1.124 120.184 119.070 -0.017 0.000 2.353 85 H HA 0.149 4.705 4.556 0.000 0.000 0.300 85 H C 2.655 177.963 175.328 -0.033 0.000 1.090 85 H CA 1.829 57.866 56.048 -0.019 0.000 1.327 85 H CB -0.310 29.448 29.762 -0.008 0.000 1.383 85 H HN 0.285 nan 8.280 nan 0.000 0.508 86 A N 0.587 123.348 122.820 -0.099 0.000 1.933 86 A HA -0.017 4.303 4.320 0.000 0.000 0.218 86 A C 2.453 179.912 177.584 -0.208 0.000 1.175 86 A CA 1.462 53.400 52.037 -0.164 0.000 0.628 86 A CB -1.115 17.826 19.000 -0.099 0.000 0.814 86 A HN 0.587 nan 8.150 nan 0.000 0.444 87 A N -1.891 120.823 122.820 -0.176 0.000 2.206 87 A HA 0.387 4.707 4.320 0.000 0.000 0.211 87 A C 1.773 179.274 177.584 -0.138 0.000 1.158 87 A CA 1.304 53.243 52.037 -0.162 0.000 0.761 87 A CB -0.877 18.047 19.000 -0.126 0.000 0.801 87 A HN 1.898 nan 8.150 nan 0.000 0.473 88 G N -1.756 106.939 108.800 -0.175 0.000 2.141 88 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 88 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 88 G C -0.011 174.834 174.900 -0.092 0.000 0.984 88 G CA 0.167 45.174 45.100 -0.155 0.000 0.660 88 G HN 0.389 nan 8.290 nan 0.000 0.525 89 L N -0.185 121.000 121.223 -0.063 0.000 2.360 89 L HA 0.520 4.860 4.340 0.000 0.000 0.271 89 L C 1.549 178.441 176.870 0.036 0.000 1.057 89 L CA -0.466 54.368 54.840 -0.011 0.000 0.803 89 L CB 1.481 43.538 42.059 -0.003 0.000 1.207 89 L HN 0.256 nan 8.230 nan 0.000 0.445 90 E N 0.703 120.926 120.200 0.038 0.000 2.299 90 E HA 0.009 4.359 4.350 0.000 0.000 0.193 90 E C 0.133 176.763 176.600 0.050 0.000 0.998 90 E CA 0.256 56.691 56.400 0.057 0.000 0.851 90 E CB 0.583 30.304 29.700 0.035 0.000 0.795 90 E HN 0.424 nan 8.360 nan 0.000 0.492 91 V N -0.410 119.526 119.914 0.037 0.000 3.406 91 V HA 0.490 4.610 4.120 0.000 0.000 0.305 91 V C 0.973 177.089 176.094 0.037 0.000 1.136 91 V CA -0.456 61.862 62.300 0.031 0.000 1.011 91 V CB 1.354 33.190 31.823 0.021 0.000 1.221 91 V HN 0.243 nan 8.190 nan 0.000 0.454 92 G N -0.178 108.642 108.800 0.033 0.000 2.543 92 G HA2 0.528 4.488 3.960 0.000 0.000 0.290 92 G HA3 0.528 4.488 3.960 0.000 0.000 0.290 92 G C -0.560 174.359 174.900 0.031 0.000 1.310 92 G CA -0.098 45.024 45.100 0.038 0.000 1.025 92 G HN 0.806 nan 8.290 nan 0.000 0.502 93 S N -2.195 113.527 115.700 0.036 0.000 2.592 93 S HA 0.501 4.971 4.470 0.000 0.000 0.275 93 S C 0.748 175.377 174.600 0.048 0.000 1.169 93 S CA 0.379 58.599 58.200 0.033 0.000 0.958 93 S CB 1.292 64.504 63.200 0.020 0.000 1.095 93 S HN 1.265 nan 8.310 nan 0.000 0.471 94 A N 3.346 126.192 122.820 0.043 0.000 1.968 94 A HA 0.658 4.978 4.320 0.000 0.000 0.217 94 A C 1.015 178.635 177.584 0.061 0.000 1.169 94 A CA 1.194 53.260 52.037 0.048 0.000 0.638 94 A CB -0.363 18.652 19.000 0.025 0.000 0.812 94 A HN 1.659 nan 8.150 nan 0.000 0.446 95 A N -2.270 120.582 122.820 0.054 0.000 2.589 95 A HA 0.735 5.055 4.320 0.000 0.000 0.296 95 A C -0.577 177.049 177.584 0.070 0.000 1.062 95 A CA 0.087 52.167 52.037 0.072 0.000 0.686 95 A CB 0.664 19.675 19.000 0.018 0.000 1.282 95 A HN 1.607 nan 8.150 nan 0.000 0.404 96 A N -0.000 122.891 122.820 0.118 0.000 2.527 96 A HA 1.029 5.349 4.320 0.000 0.000 0.293 96 A C -0.469 177.209 177.584 0.157 0.000 1.117 96 A CA -0.125 51.957 52.037 0.075 0.000 0.723 96 A CB 1.567 20.544 19.000 -0.038 0.000 1.313 96 A HN 2.606 nan 8.150 nan 0.000 0.411 97 A N 0.339 123.221 122.820 0.103 0.000 2.408 97 A HA 0.608 4.928 4.320 0.000 0.000 0.295 97 A C -1.053 176.593 177.584 0.104 0.000 1.040 97 A CA -0.379 51.743 52.037 0.142 0.000 0.707 97 A CB 1.177 20.229 19.000 0.087 0.000 1.235 97 A HN 1.311 nan 8.150 nan 0.000 0.418 98 V N 2.686 122.698 119.914 0.164 0.000 2.370 98 V HA 0.247 4.367 4.120 0.000 0.000 0.257 98 V C 0.960 177.101 176.094 0.078 0.000 1.064 98 V CA 0.296 62.660 62.300 0.108 0.000 0.975 98 V CB 0.801 32.729 31.823 0.176 0.000 1.067 98 V HN 0.877 nan 8.190 nan 0.000 0.485 99 T N 4.394 118.976 114.554 0.046 0.000 3.162 99 T HA 0.299 4.649 4.350 0.000 0.000 0.316 99 T C -0.460 174.256 174.700 0.026 0.000 1.182 99 T CA -0.190 61.931 62.100 0.035 0.000 1.015 99 T CB -1.105 67.777 68.868 0.025 0.000 1.089 99 T HN 0.914 nan 8.240 nan 0.000 0.646 100 D N 2.230 122.648 120.400 0.030 0.000 4.288 100 D HA -0.058 4.582 4.640 0.000 0.000 0.248 100 D C 0.523 176.836 176.300 0.022 0.000 1.054 100 D CA 0.748 54.762 54.000 0.023 0.000 1.179 100 D CB -1.104 39.705 40.800 0.015 0.000 0.859 100 D HN 0.840 nan 8.370 nan 0.000 0.402 101 A N 1.469 124.307 122.820 0.029 0.000 2.411 101 A HA 0.520 4.840 4.320 0.000 0.000 0.310 101 A C 1.191 178.785 177.584 0.016 0.000 1.226 101 A CA 0.760 52.814 52.037 0.028 0.000 0.982 101 A CB 0.204 19.224 19.000 0.034 0.000 1.131 101 A HN 1.242 nan 8.150 nan 0.000 0.534 102 G N -3.799 105.009 108.800 0.013 0.000 2.552 102 G HA2 0.633 4.593 3.960 0.000 0.000 0.288 102 G HA3 0.633 4.593 3.960 0.000 0.000 0.288 102 G C 0.194 175.098 174.900 0.007 0.000 1.358 102 G CA 0.711 45.816 45.100 0.007 0.000 1.305 102 G HN 2.375 nan 8.290 nan 0.000 0.602 103 A N 0.121 122.945 122.820 0.006 0.000 2.771 103 A HA 0.142 4.462 4.320 0.000 0.000 0.294 103 A C 1.509 179.099 177.584 0.010 0.000 1.500 103 A CA 2.498 54.539 52.037 0.006 0.000 0.829 103 A CB -1.254 17.748 19.000 0.004 0.000 0.998 103 A HN 2.645 nan 8.150 nan 0.000 0.526 104 A N -2.692 120.136 122.820 0.014 0.000 2.736 104 A HA 0.703 5.023 4.320 0.000 0.000 0.222 104 A C 1.671 179.268 177.584 0.022 0.000 1.267 104 A CA 1.233 53.282 52.037 0.021 0.000 1.026 104 A CB -0.817 18.199 19.000 0.028 0.000 1.281 104 A HN 2.061 nan 8.150 nan 0.000 0.577 105 A N 0.141 122.971 122.820 0.018 0.000 2.139 105 A HA -0.030 4.290 4.320 0.000 0.000 0.221 105 A C 1.962 179.552 177.584 0.010 0.000 1.159 105 A CA 2.551 54.597 52.037 0.016 0.000 0.662 105 A CB -0.716 18.291 19.000 0.011 0.000 0.796 105 A HN 0.412 nan 8.150 nan 0.000 0.463 106 T N -0.813 113.746 114.554 0.009 0.000 2.837 106 T HA -0.035 4.315 4.350 0.000 0.000 0.242 106 T C 1.919 176.622 174.700 0.005 0.000 1.044 106 T CA 1.243 63.346 62.100 0.004 0.000 1.202 106 T CB -0.670 68.201 68.868 0.004 0.000 0.905 106 T HN 0.123 nan 8.240 nan 0.000 0.413 107 V N 2.639 122.559 119.914 0.010 0.000 2.313 107 V HA -0.202 3.918 4.120 0.000 0.000 0.253 107 V C 2.462 178.565 176.094 0.015 0.000 1.070 107 V CA 1.846 64.154 62.300 0.013 0.000 1.057 107 V CB -1.050 30.786 31.823 0.022 0.000 0.653 107 V HN 0.326 nan 8.190 nan 0.000 0.450 108 L N 0.766 122.004 121.223 0.025 0.000 1.943 108 L HA -0.228 4.112 4.340 0.000 0.000 0.215 108 L C 2.539 179.409 176.870 -0.001 0.000 1.074 108 L CA 2.727 57.584 54.840 0.029 0.000 0.759 108 L CB -1.194 40.892 42.059 0.045 0.000 0.888 108 L HN 0.498 nan 8.230 nan 0.000 0.433 109 E N -0.600 119.598 120.200 -0.004 0.000 2.197 109 E HA -0.336 4.014 4.350 0.000 0.000 0.205 109 E C 1.887 178.467 176.600 -0.033 0.000 1.029 109 E CA 2.193 58.582 56.400 -0.019 0.000 0.828 109 E CB -0.221 29.470 29.700 -0.014 0.000 0.737 109 E HN 0.783 nan 8.360 nan 0.000 0.464 110 E N -0.101 120.083 120.200 -0.027 0.000 2.152 110 E HA -0.101 4.249 4.350 0.000 0.000 0.192 110 E C 2.228 178.798 176.600 -0.049 0.000 0.983 110 E CA 0.870 57.249 56.400 -0.035 0.000 0.818 110 E CB -0.018 29.669 29.700 -0.022 0.000 0.758 110 E HN 0.428 nan 8.360 nan 0.000 0.467 111 I N 1.286 121.830 120.570 -0.044 0.000 2.315 111 I HA -0.212 3.958 4.170 0.000 0.000 0.248 111 I C 2.538 178.589 176.117 -0.110 0.000 1.117 111 I CA 0.745 62.007 61.300 -0.063 0.000 1.404 111 I CB -0.265 37.709 38.000 -0.043 0.000 1.071 111 I HN 0.068 nan 8.210 nan 0.000 0.419 112 A N 0.603 123.358 122.820 -0.107 0.000 1.933 112 A HA -0.217 4.103 4.320 0.000 0.000 0.218 112 A C 1.941 179.435 177.584 -0.150 0.000 1.175 112 A CA 1.888 53.840 52.037 -0.140 0.000 0.628 112 A CB -0.475 18.463 19.000 -0.104 0.000 0.814 112 A HN 0.367 nan 8.150 nan 0.000 0.444 113 D N -0.068 120.264 120.400 -0.113 0.000 2.103 113 D HA -0.099 4.541 4.640 0.000 0.000 0.199 113 D C 1.855 178.079 176.300 -0.127 0.000 0.978 113 D CA 1.261 55.196 54.000 -0.108 0.000 0.829 113 D CB -0.329 40.426 40.800 -0.075 0.000 0.981 113 D HN 0.467 nan 8.370 nan 0.000 0.464 114 K N 0.702 121.032 120.400 -0.116 0.000 2.074 114 K HA -0.104 4.216 4.320 0.000 0.000 0.209 114 K C 2.247 178.740 176.600 -0.178 0.000 1.048 114 K CA 0.789 57.004 56.287 -0.119 0.000 0.926 114 K CB -0.114 32.333 32.500 -0.089 0.000 0.713 114 K HN 0.013 nan 8.250 nan 0.000 0.444 115 V N 1.728 121.501 119.914 -0.234 0.000 2.323 115 V HA -0.178 3.942 4.120 0.000 0.000 0.244 115 V C 2.209 178.039 176.094 -0.440 0.000 1.041 115 V CA 1.558 63.629 62.300 -0.382 0.000 1.025 115 V CB -0.359 31.216 31.823 -0.413 0.000 0.656 115 V HN 0.275 nan 8.190 nan 0.000 0.451 116 E N 0.278 120.280 120.200 -0.330 0.000 2.130 116 E HA -0.262 4.088 4.350 0.000 0.000 0.196 116 E C 2.175 178.633 176.600 -0.238 0.000 0.998 116 E CA 1.554 57.784 56.400 -0.283 0.000 0.806 116 E CB -0.132 29.451 29.700 -0.195 0.000 0.738 116 E HN 0.716 nan 8.360 nan 0.000 0.459 117 E N 0.180 120.258 120.200 -0.203 0.000 2.216 117 E HA -0.110 4.240 4.350 0.000 0.000 0.192 117 E C 1.780 178.275 176.600 -0.175 0.000 0.988 117 E CA 0.089 56.396 56.400 -0.155 0.000 0.834 117 E CB -0.011 29.619 29.700 -0.117 0.000 0.772 117 E HN 0.025 nan 8.360 nan 0.000 0.479 118 L N 1.068 122.141 121.223 -0.251 0.000 2.622 118 L HA -0.013 4.327 4.340 0.000 0.000 0.233 118 L C 0.762 177.444 176.870 -0.312 0.000 1.156 118 L CA 0.671 55.351 54.840 -0.267 0.000 0.866 118 L CB -0.761 41.088 42.059 -0.350 0.000 0.980 118 L HN 0.067 nan 8.230 nan 0.000 0.448 119 R N 0.000 120.326 120.500 -0.291 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.973 56.100 -0.211 0.000 0.921 119 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535