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 1n8r_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 0.000 177.060 177.300 -0.400 0.000 1.155 1 P CA 0.000 62.795 63.100 -0.509 0.000 0.800 1 P CB 0.000 31.531 31.700 -0.282 0.000 0.726 2 V N -0.673 119.073 119.914 -0.280 0.000 2.951 2 V HA -0.013 4.107 4.120 0.000 0.000 0.255 2 V C 1.820 177.881 176.094 -0.055 0.000 1.088 2 V CA 1.753 63.993 62.300 -0.100 0.000 1.109 2 V CB -1.223 30.609 31.823 0.015 0.000 0.724 2 V HN 0.482 nan 8.190 nan 0.000 0.471 3 Y N -0.437 119.805 120.300 -0.096 0.000 2.485 3 Y HA 0.730 5.280 4.550 0.000 0.000 0.260 3 Y C 0.426 176.282 175.900 -0.073 0.000 1.173 3 Y CA -0.848 57.214 58.100 -0.063 0.000 1.252 3 Y CB -0.545 37.880 38.460 -0.058 0.000 1.123 3 Y HN 0.016 nan 8.280 nan 0.000 0.524 4 V N 2.765 122.338 119.914 -0.568 0.000 2.328 4 V HA 0.172 4.292 4.120 0.000 0.000 0.278 4 V C -0.300 175.654 176.094 -0.234 0.000 1.021 4 V CA -0.543 61.380 62.300 -0.627 0.000 0.838 4 V CB 1.242 32.423 31.823 -1.069 0.000 0.999 4 V HN 0.314 nan 8.190 nan 0.000 0.447 5 D N 4.316 124.685 120.400 -0.053 0.000 2.395 5 D HA 0.209 4.849 4.640 0.000 0.000 0.213 5 D C -0.274 176.129 176.300 0.171 0.000 1.110 5 D CA 0.567 54.598 54.000 0.053 0.000 0.835 5 D CB 0.762 41.656 40.800 0.156 0.000 0.965 5 D HN 0.530 nan 8.370 nan 0.000 0.505 6 F N -0.567 119.507 119.950 0.206 0.000 2.654 6 F HA 0.426 4.953 4.527 -0.000 0.000 0.314 6 F C -1.460 174.444 175.800 0.174 0.000 1.116 6 F CA -1.638 56.450 58.000 0.147 0.000 1.017 6 F CB 0.824 39.889 39.000 0.108 0.000 1.285 6 F HN -0.406 nan 8.300 nan 0.000 0.448 7 D N 2.074 122.702 120.400 0.380 0.000 2.225 7 D HA 0.516 5.156 4.640 0.000 0.000 0.248 7 D C -1.034 175.454 176.300 0.313 0.000 1.096 7 D CA -0.196 53.966 54.000 0.270 0.000 0.863 7 D CB 1.953 42.829 40.800 0.127 0.000 1.156 7 D HN 0.546 nan 8.370 nan 0.000 0.450 8 V N 6.235 126.331 119.914 0.304 0.000 2.364 8 V HA 0.306 4.426 4.120 0.000 0.000 0.272 8 V C -1.843 174.329 176.094 0.130 0.000 1.036 8 V CA -1.544 60.891 62.300 0.226 0.000 0.880 8 V CB 1.056 33.038 31.823 0.265 0.000 0.991 8 V HN 0.635 nan 8.190 nan 0.000 0.460 9 P HA 0.051 nan 4.420 nan 0.000 0.265 9 P C 0.866 178.202 177.300 0.059 0.000 1.187 9 P CA 0.279 63.414 63.100 0.058 0.000 0.766 9 P CB 0.751 32.471 31.700 0.034 0.000 0.820 10 A N 3.683 126.534 122.820 0.052 0.000 1.915 10 A HA -0.289 4.031 4.320 0.000 0.000 0.220 10 A C 1.803 179.418 177.584 0.051 0.000 1.198 10 A CA 2.219 54.287 52.037 0.052 0.000 0.647 10 A CB -1.235 17.789 19.000 0.040 0.000 0.825 10 A HN 0.582 nan 8.150 nan 0.000 0.456 11 D N -0.482 119.942 120.400 0.040 0.000 2.144 11 D HA -0.124 4.516 4.640 0.000 0.000 0.199 11 D C 1.974 178.298 176.300 0.039 0.000 0.984 11 D CA 1.175 55.196 54.000 0.035 0.000 0.834 11 D CB -0.314 40.501 40.800 0.024 0.000 0.955 11 D HN 0.479 nan 8.370 nan 0.000 0.465 12 L N 1.016 122.261 121.223 0.037 0.000 2.046 12 L HA -0.185 4.155 4.340 0.000 0.000 0.208 12 L C 2.532 179.435 176.870 0.055 0.000 1.077 12 L CA 1.367 56.225 54.840 0.031 0.000 0.747 12 L CB -0.154 41.915 42.059 0.017 0.000 0.896 12 L HN -0.019 nan 8.230 nan 0.000 0.432 13 E N -0.166 120.081 120.200 0.078 0.000 2.085 13 E HA -0.281 4.069 4.350 0.000 0.000 0.194 13 E C 1.650 178.323 176.600 0.122 0.000 0.994 13 E CA 1.752 58.220 56.400 0.114 0.000 0.801 13 E CB 0.013 29.786 29.700 0.122 0.000 0.743 13 E HN 0.529 nan 8.360 nan 0.000 0.453 14 D N 0.802 121.256 120.400 0.091 0.000 2.104 14 D HA -0.173 4.467 4.640 0.000 0.000 0.194 14 D C 1.600 177.953 176.300 0.088 0.000 0.994 14 D CA 1.280 55.331 54.000 0.084 0.000 0.830 14 D CB -0.320 40.516 40.800 0.061 0.000 0.959 14 D HN 0.287 nan 8.370 nan 0.000 0.452 15 D N 0.847 121.292 120.400 0.074 0.000 2.144 15 D HA -0.110 4.530 4.640 0.000 0.000 0.199 15 D C 2.038 178.400 176.300 0.104 0.000 0.984 15 D CA 0.988 55.029 54.000 0.068 0.000 0.834 15 D CB -0.212 40.614 40.800 0.043 0.000 0.955 15 D HN 0.132 nan 8.370 nan 0.000 0.465 16 A N 1.025 123.927 122.820 0.137 0.000 1.845 16 A HA -0.135 4.185 4.320 0.000 0.000 0.215 16 A C 2.447 180.262 177.584 0.385 0.000 1.195 16 A CA 0.995 53.179 52.037 0.245 0.000 0.616 16 A CB -0.930 18.190 19.000 0.201 0.000 0.832 16 A HN 0.177 nan 8.150 nan 0.000 0.443 17 L N -0.739 120.663 121.223 0.298 0.000 2.012 17 L HA -0.259 4.081 4.340 0.000 0.000 0.210 17 L C 2.664 179.582 176.870 0.080 0.000 1.073 17 L CA 1.920 56.857 54.840 0.162 0.000 0.748 17 L CB -0.795 41.340 42.059 0.128 0.000 0.891 17 L HN 0.497 nan 8.230 nan 0.000 0.431 18 E N 0.074 120.326 120.200 0.087 0.000 2.065 18 E HA -0.316 4.034 4.350 0.000 0.000 0.201 18 E C 2.256 178.884 176.600 0.048 0.000 1.016 18 E CA 1.505 57.939 56.400 0.056 0.000 0.818 18 E CB -0.263 29.471 29.700 0.056 0.000 0.749 18 E HN 0.539 nan 8.360 nan 0.000 0.453 19 A N 0.967 123.836 122.820 0.082 0.000 1.940 19 A HA -0.193 4.127 4.320 0.000 0.000 0.219 19 A C 2.151 179.769 177.584 0.056 0.000 1.176 19 A CA 1.230 53.317 52.037 0.083 0.000 0.631 19 A CB -0.546 18.532 19.000 0.131 0.000 0.814 19 A HN 0.238 nan 8.150 nan 0.000 0.446 20 L N 0.272 121.511 121.223 0.027 0.000 2.046 20 L HA -0.168 4.172 4.340 0.000 0.000 0.208 20 L C 2.202 179.002 176.870 -0.117 0.000 1.077 20 L CA 2.425 57.182 54.840 -0.138 0.000 0.747 20 L CB -0.719 41.078 42.059 -0.438 0.000 0.896 20 L HN 0.542 nan 8.230 nan 0.000 0.432 21 E N -0.725 119.426 120.200 -0.082 0.000 2.077 21 E HA -0.194 4.156 4.350 0.000 0.000 0.193 21 E C 2.148 178.718 176.600 -0.050 0.000 0.989 21 E CA 1.750 58.104 56.400 -0.076 0.000 0.800 21 E CB -0.377 29.290 29.700 -0.054 0.000 0.746 21 E HN 0.585 nan 8.360 nan 0.000 0.452 22 V N -1.093 118.807 119.914 -0.024 0.000 2.809 22 V HA -0.014 4.106 4.120 0.000 0.000 0.256 22 V C 2.201 178.287 176.094 -0.014 0.000 1.080 22 V CA 1.358 63.650 62.300 -0.013 0.000 1.102 22 V CB -0.520 31.305 31.823 0.003 0.000 0.705 22 V HN 0.178 nan 8.190 nan 0.000 0.475 23 A N 2.616 125.426 122.820 -0.017 0.000 1.873 23 A HA -0.167 4.153 4.320 0.000 0.000 0.215 23 A C 2.433 180.000 177.584 -0.027 0.000 1.186 23 A CA 2.001 54.030 52.037 -0.013 0.000 0.616 23 A CB -0.565 18.429 19.000 -0.011 0.000 0.823 23 A HN 0.756 nan 8.150 nan 0.000 0.442 24 R N -0.206 120.265 120.500 -0.049 0.000 2.096 24 R HA -0.111 4.229 4.340 0.000 0.000 0.235 24 R C 1.171 177.449 176.300 -0.036 0.000 1.127 24 R CA 1.720 57.790 56.100 -0.051 0.000 0.968 24 R CB -0.664 29.591 30.300 -0.074 0.000 0.861 24 R HN 0.418 nan 8.270 nan 0.000 0.440 25 D N 0.268 120.648 120.400 -0.033 0.000 2.149 25 D HA -0.042 4.598 4.640 0.000 0.000 0.206 25 D C 1.594 177.885 176.300 -0.015 0.000 0.967 25 D CA 1.673 55.658 54.000 -0.024 0.000 0.848 25 D CB -0.062 40.724 40.800 -0.023 0.000 0.998 25 D HN 0.279 nan 8.370 nan 0.000 0.474 26 T N -0.188 114.360 114.554 -0.011 0.000 3.031 26 T HA 0.187 4.537 4.350 0.000 0.000 0.254 26 T C 1.164 175.862 174.700 -0.003 0.000 1.060 26 T CA 0.754 62.850 62.100 -0.005 0.000 1.135 26 T CB 0.539 69.406 68.868 -0.001 0.000 0.896 26 T HN 0.150 nan 8.240 nan 0.000 0.472 27 G N 0.592 109.390 108.800 -0.003 0.000 3.175 27 G HA2 0.722 4.682 3.960 0.000 0.000 0.153 27 G HA3 0.722 4.682 3.960 0.000 0.000 0.153 27 G C -1.344 173.554 174.900 -0.003 0.000 1.216 27 G CA -0.179 44.922 45.100 0.001 0.000 0.943 27 G HN 0.446 nan 8.290 nan 0.000 0.611 28 A N -0.984 121.837 122.820 0.001 0.000 2.386 28 A HA 0.783 5.103 4.320 0.000 0.000 0.311 28 A C -0.710 176.873 177.584 -0.002 0.000 1.068 28 A CA -0.313 51.722 52.037 -0.002 0.000 0.743 28 A CB 1.734 20.736 19.000 0.002 0.000 1.258 28 A HN 1.950 nan 8.150 nan 0.000 0.429 29 V N -1.042 118.864 119.914 -0.013 0.000 2.925 29 V HA 0.793 4.913 4.120 0.000 0.000 0.311 29 V C -1.239 174.846 176.094 -0.014 0.000 1.104 29 V CA -1.175 61.114 62.300 -0.018 0.000 0.954 29 V CB 2.114 33.904 31.823 -0.055 0.000 1.022 29 V HN 0.689 nan 8.190 nan 0.000 0.427 30 K N 2.536 122.934 120.400 -0.004 0.000 2.274 30 K HA 0.586 4.906 4.320 0.000 0.000 0.262 30 K C -0.910 175.687 176.600 -0.005 0.000 0.961 30 K CA -0.416 55.871 56.287 0.001 0.000 0.833 30 K CB 2.062 34.572 32.500 0.017 0.000 1.102 30 K HN 0.862 nan 8.250 nan 0.000 0.436 31 K N 0.662 121.056 120.400 -0.010 0.000 2.206 31 K HA 0.690 5.010 4.320 0.000 0.000 0.264 31 K C -0.043 176.558 176.600 0.002 0.000 0.967 31 K CA -0.882 55.397 56.287 -0.012 0.000 0.844 31 K CB 1.639 34.125 32.500 -0.024 0.000 1.099 31 K HN 0.739 nan 8.250 nan 0.000 0.441 32 G N 1.283 110.089 108.800 0.010 0.000 3.069 32 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 32 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 32 G C 0.440 175.354 174.900 0.025 0.000 1.161 32 G CA -0.596 44.514 45.100 0.016 0.000 0.804 32 G HN 0.473 nan 8.290 nan 0.000 0.608 33 T N 1.635 116.206 114.554 0.028 0.000 2.699 33 T HA -0.246 4.104 4.350 0.000 0.000 0.268 33 T C 2.309 177.043 174.700 0.057 0.000 1.036 33 T CA 2.082 64.207 62.100 0.041 0.000 1.147 33 T CB -0.226 68.673 68.868 0.051 0.000 0.862 33 T HN 0.658 nan 8.240 nan 0.000 0.446 34 N N 0.952 119.678 118.700 0.042 0.000 2.043 34 N HA -0.112 4.628 4.740 0.000 0.000 0.193 34 N C 1.866 177.398 175.510 0.036 0.000 1.037 34 N CA 1.598 54.671 53.050 0.037 0.000 0.851 34 N CB -0.201 38.297 38.487 0.017 0.000 1.027 34 N HN 0.514 nan 8.380 nan 0.000 0.422 35 E N -1.004 119.212 120.200 0.027 0.000 2.077 35 E HA -0.123 4.227 4.350 0.000 0.000 0.193 35 E C 1.768 178.386 176.600 0.031 0.000 0.989 35 E CA 1.409 57.823 56.400 0.024 0.000 0.800 35 E CB -0.167 29.543 29.700 0.016 0.000 0.746 35 E HN 0.414 nan 8.360 nan 0.000 0.452 36 T N 0.670 115.245 114.554 0.035 0.000 2.652 36 T HA -0.161 4.189 4.350 0.000 0.000 0.267 36 T C 2.029 176.753 174.700 0.039 0.000 1.039 36 T CA 1.840 63.963 62.100 0.038 0.000 1.153 36 T CB -0.520 68.369 68.868 0.035 0.000 0.863 36 T HN 0.192 nan 8.240 nan 0.000 0.428 37 T N 2.313 116.902 114.554 0.058 0.000 2.685 37 T HA -0.144 4.206 4.350 0.000 0.000 0.268 37 T C 1.926 176.663 174.700 0.061 0.000 1.034 37 T CA 1.264 63.417 62.100 0.088 0.000 1.149 37 T CB -0.253 68.727 68.868 0.187 0.000 0.860 37 T HN 0.503 nan 8.240 nan 0.000 0.449 38 K N 0.951 121.378 120.400 0.046 0.000 2.211 38 K HA 0.044 4.364 4.320 0.000 0.000 0.203 38 K C 2.737 179.355 176.600 0.030 0.000 1.050 38 K CA 0.971 57.278 56.287 0.033 0.000 0.945 38 K CB -0.125 32.390 32.500 0.025 0.000 0.732 38 K HN 0.194 nan 8.250 nan 0.000 0.451 39 S N 1.791 117.510 115.700 0.032 0.000 2.343 39 S HA -0.094 4.376 4.470 0.000 0.000 0.219 39 S C 2.033 176.653 174.600 0.033 0.000 1.033 39 S CA 1.076 59.295 58.200 0.032 0.000 1.014 39 S CB -0.274 62.949 63.200 0.038 0.000 0.915 39 S HN 0.199 nan 8.310 nan 0.000 0.435 40 I N 1.781 122.372 120.570 0.034 0.000 2.185 40 I HA -0.276 3.894 4.170 0.000 0.000 0.246 40 I C 2.470 178.606 176.117 0.032 0.000 1.088 40 I CA 1.532 62.852 61.300 0.033 0.000 1.347 40 I CB -0.592 37.422 38.000 0.023 0.000 1.041 40 I HN 0.396 nan 8.210 nan 0.000 0.415 41 E N 0.633 120.853 120.200 0.033 0.000 2.072 41 E HA -0.154 4.196 4.350 0.000 0.000 0.190 41 E C 2.121 178.736 176.600 0.024 0.000 0.982 41 E CA 0.814 57.231 56.400 0.029 0.000 0.803 41 E CB -0.079 29.639 29.700 0.030 0.000 0.755 41 E HN 0.473 nan 8.360 nan 0.000 0.453 42 R N -0.300 120.214 120.500 0.023 0.000 2.313 42 R HA 0.071 4.411 4.340 0.000 0.000 0.199 42 R C 1.244 177.555 176.300 0.019 0.000 0.958 42 R CA 0.486 56.597 56.100 0.019 0.000 1.047 42 R CB 0.314 30.625 30.300 0.018 0.000 0.955 42 R HN 0.275 nan 8.270 nan 0.000 0.481 43 G N 0.704 109.517 108.800 0.023 0.000 2.189 43 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 43 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 43 G C 0.938 175.852 174.900 0.023 0.000 0.975 43 G CA 0.826 45.940 45.100 0.023 0.000 0.644 43 G HN 0.489 nan 8.290 nan 0.000 0.537 44 S N -0.576 115.138 115.700 0.024 0.000 2.603 44 S HA 0.587 5.057 4.470 0.000 0.000 0.229 44 S C 1.197 175.815 174.600 0.031 0.000 0.972 44 S CA 1.110 59.324 58.200 0.024 0.000 0.935 44 S CB 0.262 63.474 63.200 0.021 0.000 0.769 44 S HN 1.835 nan 8.310 nan 0.000 0.536 45 A N 0.869 123.711 122.820 0.036 0.000 2.331 45 A HA 0.590 4.910 4.320 0.000 0.000 0.283 45 A C 0.695 178.307 177.584 0.046 0.000 1.142 45 A CA -0.612 51.454 52.037 0.048 0.000 0.812 45 A CB 0.615 19.648 19.000 0.054 0.000 1.074 45 A HN 0.402 nan 8.150 nan 0.000 0.497 46 E N 0.523 120.755 120.200 0.054 0.000 2.256 46 E HA 0.247 4.597 4.350 0.000 0.000 0.198 46 E C -0.709 175.917 176.600 0.044 0.000 0.908 46 E CA 0.231 56.657 56.400 0.043 0.000 0.915 46 E CB 0.505 30.230 29.700 0.041 0.000 0.890 46 E HN 0.512 nan 8.360 nan 0.000 0.484 47 L N 0.953 122.224 121.223 0.079 0.000 2.505 47 L HA 0.350 4.690 4.340 0.000 0.000 0.266 47 L C -1.413 175.547 176.870 0.150 0.000 0.954 47 L CA -1.047 53.830 54.840 0.062 0.000 0.852 47 L CB 2.008 44.097 42.059 0.051 0.000 1.282 47 L HN -0.130 nan 8.230 nan 0.000 0.403 48 V N 0.907 120.880 119.914 0.098 0.000 2.513 48 V HA 0.678 4.798 4.120 0.000 0.000 0.299 48 V C -0.692 175.483 176.094 0.135 0.000 1.035 48 V CA -0.547 61.872 62.300 0.198 0.000 0.889 48 V CB 1.509 33.411 31.823 0.132 0.000 0.988 48 V HN 0.542 nan 8.190 nan 0.000 0.440 49 F N 2.767 122.766 119.950 0.082 0.000 2.443 49 F HA 0.802 5.329 4.527 -0.000 0.000 0.335 49 F C 0.155 176.025 175.800 0.115 0.000 1.104 49 F CA -0.964 57.102 58.000 0.109 0.000 1.013 49 F CB 2.085 41.140 39.000 0.091 0.000 1.136 49 F HN 0.374 nan 8.300 nan 0.000 0.470 50 V N 2.911 123.033 119.914 0.347 0.000 2.569 50 V HA 0.671 4.791 4.120 0.000 0.000 0.301 50 V C -0.055 176.270 176.094 0.385 0.000 1.044 50 V CA -1.115 61.380 62.300 0.325 0.000 0.874 50 V CB 1.518 33.558 31.823 0.361 0.000 1.002 50 V HN 0.985 nan 8.190 nan 0.000 0.424 51 A N 3.528 126.498 122.820 0.250 0.000 2.386 51 A HA 0.469 4.789 4.320 0.000 0.000 0.246 51 A C 0.755 178.448 177.584 0.180 0.000 1.089 51 A CA 0.038 52.193 52.037 0.197 0.000 0.790 51 A CB 0.308 19.387 19.000 0.132 0.000 1.042 51 A HN 0.918 nan 8.150 nan 0.000 0.497 52 E N -0.551 119.694 120.200 0.074 0.000 2.489 52 E HA -0.018 4.332 4.350 0.000 0.000 0.204 52 E C -0.529 176.062 176.600 -0.015 0.000 1.006 52 E CA 0.316 56.681 56.400 -0.058 0.000 0.936 52 E CB 0.323 29.909 29.700 -0.190 0.000 1.002 52 E HN 0.801 nan 8.360 nan 0.000 0.488 53 D N 0.932 121.353 120.400 0.035 0.000 2.894 53 D HA 0.046 4.686 4.640 0.000 0.000 0.248 53 D C -0.142 176.188 176.300 0.051 0.000 1.291 53 D CA -0.301 53.716 54.000 0.028 0.000 0.840 53 D CB 0.061 40.873 40.800 0.021 0.000 1.044 53 D HN -0.209 nan 8.370 nan 0.000 0.484 54 V N 0.834 120.801 119.914 0.088 0.000 2.407 54 V HA 0.353 4.473 4.120 0.000 0.000 0.278 54 V C 0.056 176.189 176.094 0.065 0.000 1.037 54 V CA -0.421 61.923 62.300 0.072 0.000 0.900 54 V CB 1.415 33.277 31.823 0.066 0.000 0.983 54 V HN 0.261 nan 8.190 nan 0.000 0.459 55 Q N 5.189 125.011 119.800 0.037 0.000 2.263 55 Q HA 0.475 4.815 4.340 0.000 0.000 0.266 55 Q C -2.751 173.259 176.000 0.016 0.000 1.002 55 Q CA -1.445 54.375 55.803 0.029 0.000 0.790 55 Q CB 2.660 31.411 28.738 0.022 0.000 1.272 55 Q HN 0.644 nan 8.270 nan 0.000 0.435 56 P HA 0.239 nan 4.420 nan 0.000 0.274 56 P C 0.071 177.381 177.300 0.017 0.000 1.231 56 P CA -0.178 62.931 63.100 0.015 0.000 0.790 56 P CB 0.819 32.523 31.700 0.006 0.000 0.951 57 E N 0.297 120.521 120.200 0.041 0.000 2.338 57 E HA -0.171 4.179 4.350 0.000 0.000 0.197 57 E C 1.246 177.818 176.600 -0.046 0.000 1.007 57 E CA 0.655 57.084 56.400 0.049 0.000 0.849 57 E CB 0.003 29.814 29.700 0.186 0.000 0.774 57 E HN 0.521 nan 8.360 nan 0.000 0.506 58 E N 0.854 121.043 120.200 -0.017 0.000 2.114 58 E HA -0.205 4.145 4.350 0.000 0.000 0.199 58 E C 1.755 178.335 176.600 -0.034 0.000 1.008 58 E CA 0.986 57.371 56.400 -0.025 0.000 0.810 58 E CB -0.157 29.532 29.700 -0.018 0.000 0.739 58 E HN 0.326 nan 8.360 nan 0.000 0.456 59 I N -0.355 120.192 120.570 -0.038 0.000 2.502 59 I HA -0.232 3.938 4.170 0.000 0.000 0.258 59 I C 1.376 177.500 176.117 0.013 0.000 1.172 59 I CA 0.762 62.053 61.300 -0.015 0.000 1.430 59 I CB 0.002 37.991 38.000 -0.019 0.000 1.086 59 I HN 0.026 nan 8.210 nan 0.000 0.440 60 V N -0.937 118.894 119.914 -0.139 0.000 3.480 60 V HA 0.045 4.165 4.120 0.000 0.000 0.263 60 V C 1.979 177.828 176.094 -0.409 0.000 1.442 60 V CA 0.103 62.214 62.300 -0.314 0.000 1.053 60 V CB 0.436 31.946 31.823 -0.522 0.000 0.846 60 V HN 0.216 nan 8.190 nan 0.000 0.440 61 M N 1.367 120.770 119.600 -0.328 0.000 2.240 61 M HA -0.341 4.139 4.480 0.000 0.000 0.250 61 M C 2.278 178.531 176.300 -0.079 0.000 1.075 61 M CA 2.846 58.040 55.300 -0.176 0.000 1.072 61 M CB -1.130 31.459 32.600 -0.018 0.000 1.305 61 M HN 0.711 nan 8.290 nan 0.000 0.414 62 H N 0.301 119.285 119.070 -0.143 0.000 2.457 62 H HA -0.043 4.513 4.556 0.000 0.000 0.294 62 H C 1.896 177.146 175.328 -0.130 0.000 1.064 62 H CA 1.196 57.181 56.048 -0.105 0.000 1.330 62 H CB -0.815 28.900 29.762 -0.079 0.000 1.395 62 H HN 0.331 nan 8.280 nan 0.000 0.541 63 I N 2.267 122.379 120.570 -0.763 0.000 2.065 63 I HA -0.235 3.935 4.170 0.000 0.000 0.236 63 I C -0.270 175.552 176.117 -0.493 0.000 1.028 63 I CA 1.438 62.372 61.300 -0.609 0.000 1.299 63 I CB -2.359 35.317 38.000 -0.540 0.000 1.015 63 I HN 0.254 nan 8.210 nan 0.000 0.396 64 P HA -0.250 nan 4.420 nan 0.000 0.205 64 P C 1.727 178.885 177.300 -0.235 0.000 1.046 64 P CA 1.950 64.632 63.100 -0.696 0.000 0.968 64 P CB -0.198 31.315 31.700 -0.312 0.000 0.753 65 E N -0.968 119.188 120.200 -0.073 0.000 2.147 65 E HA -0.253 4.097 4.350 0.000 0.000 0.199 65 E C 1.902 178.508 176.600 0.010 0.000 1.005 65 E CA 1.055 57.463 56.400 0.014 0.000 0.810 65 E CB -0.600 29.119 29.700 0.032 0.000 0.736 65 E HN -0.024 nan 8.360 nan 0.000 0.460 66 L N 0.733 121.940 121.223 -0.027 0.000 2.012 66 L HA -0.137 4.203 4.340 0.000 0.000 0.210 66 L C 2.276 179.151 176.870 0.009 0.000 1.073 66 L CA 2.320 57.160 54.840 0.000 0.000 0.748 66 L CB -0.741 41.319 42.059 0.002 0.000 0.891 66 L HN 0.172 nan 8.230 nan 0.000 0.431 67 A N -1.068 121.741 122.820 -0.019 0.000 1.930 67 A HA -0.186 4.134 4.320 0.000 0.000 0.217 67 A C 1.987 179.654 177.584 0.139 0.000 1.175 67 A CA 1.694 53.773 52.037 0.071 0.000 0.627 67 A CB -0.737 18.338 19.000 0.126 0.000 0.815 67 A HN 0.542 nan 8.150 nan 0.000 0.443 68 D N 0.275 120.772 120.400 0.161 0.000 2.097 68 D HA -0.161 4.479 4.640 0.000 0.000 0.195 68 D C 1.744 178.095 176.300 0.086 0.000 0.989 68 D CA 1.618 55.709 54.000 0.153 0.000 0.827 68 D CB -0.472 40.426 40.800 0.164 0.000 0.966 68 D HN 0.860 nan 8.370 nan 0.000 0.456 69 E N 0.172 120.411 120.200 0.066 0.000 2.485 69 E HA -0.045 4.305 4.350 0.000 0.000 0.194 69 E C 0.840 177.464 176.600 0.041 0.000 1.098 69 E CA 0.440 56.868 56.400 0.047 0.000 0.878 69 E CB 0.140 29.864 29.700 0.040 0.000 0.939 69 E HN 0.007 nan 8.360 nan 0.000 0.503 70 K N -0.391 120.037 120.400 0.047 0.000 2.477 70 K HA 0.137 4.457 4.320 0.000 0.000 0.208 70 K C 1.003 177.626 176.600 0.039 0.000 1.117 70 K CA 0.416 56.726 56.287 0.039 0.000 1.039 70 K CB 1.372 33.896 32.500 0.039 0.000 0.937 70 K HN 0.297 nan 8.250 nan 0.000 0.570 71 G N 1.599 110.425 108.800 0.044 0.000 2.257 71 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 71 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 71 G C 0.435 175.355 174.900 0.034 0.000 0.984 71 G CA 0.655 45.774 45.100 0.032 0.000 0.626 71 G HN 0.133 nan 8.290 nan 0.000 0.540 72 V N 2.402 122.349 119.914 0.055 0.000 2.673 72 V HA 0.324 4.444 4.120 0.000 0.000 0.303 72 V C -1.244 174.898 176.094 0.080 0.000 1.046 72 V CA -0.368 61.968 62.300 0.061 0.000 1.126 72 V CB 1.103 32.970 31.823 0.073 0.000 0.934 72 V HN 0.184 nan 8.190 nan 0.000 0.487 73 P HA 0.533 nan 4.420 nan 0.000 0.284 73 P C -1.123 176.178 177.300 0.003 0.000 1.258 73 P CA -0.293 62.766 63.100 -0.069 0.000 0.824 73 P CB 0.768 32.398 31.700 -0.115 0.000 1.038 74 F N 0.976 120.842 119.950 -0.140 0.000 2.601 74 F HA 0.773 5.300 4.527 0.000 0.000 0.309 74 F C -1.578 174.068 175.800 -0.257 0.000 1.089 74 F CA -1.337 56.542 58.000 -0.202 0.000 0.940 74 F CB 1.168 40.059 39.000 -0.182 0.000 1.273 74 F HN 0.181 nan 8.300 nan 0.000 0.450 75 I N 2.809 123.296 120.570 -0.139 0.000 2.730 75 I HA 0.580 4.750 4.170 0.000 0.000 0.298 75 I C -1.630 174.471 176.117 -0.027 0.000 1.089 75 I CA -1.037 60.165 61.300 -0.164 0.000 1.041 75 I CB 2.136 39.947 38.000 -0.314 0.000 1.235 75 I HN 0.728 nan 8.210 nan 0.000 0.423 76 F N 5.340 125.414 119.950 0.206 0.000 2.397 76 F HA 0.593 5.120 4.527 -0.000 0.000 0.331 76 F C -0.196 175.687 175.800 0.138 0.000 1.090 76 F CA -0.823 57.266 58.000 0.149 0.000 1.065 76 F CB 1.876 40.913 39.000 0.062 0.000 1.184 76 F HN 0.048 nan 8.300 nan 0.000 0.499 77 V N 2.593 122.730 119.914 0.372 0.000 2.735 77 V HA 0.199 4.319 4.120 0.000 0.000 0.310 77 V C 0.239 176.437 176.094 0.174 0.000 1.061 77 V CA -0.794 61.662 62.300 0.259 0.000 0.913 77 V CB 1.768 33.760 31.823 0.282 0.000 1.005 77 V HN 0.704 nan 8.190 nan 0.000 0.428 78 E N 1.256 121.529 120.200 0.122 0.000 2.008 78 E HA -0.036 4.314 4.350 0.000 0.000 0.191 78 E C 0.464 177.101 176.600 0.062 0.000 0.986 78 E CA 0.802 57.241 56.400 0.066 0.000 0.807 78 E CB -0.035 29.694 29.700 0.049 0.000 0.766 78 E HN 0.633 nan 8.360 nan 0.000 0.450 79 Q N 1.391 121.232 119.800 0.070 0.000 2.304 79 Q HA 0.075 4.415 4.340 0.000 0.000 0.260 79 Q C 0.996 177.041 176.000 0.075 0.000 0.965 79 Q CA 0.086 55.925 55.803 0.060 0.000 0.898 79 Q CB 1.589 30.358 28.738 0.051 0.000 1.196 79 Q HN 0.302 nan 8.270 nan 0.000 0.402 80 Q N 2.367 122.204 119.800 0.062 0.000 2.172 80 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 80 Q C 0.332 176.368 176.000 0.061 0.000 0.964 80 Q CA 1.216 57.059 55.803 0.065 0.000 0.855 80 Q CB 0.500 29.268 28.738 0.051 0.000 0.918 80 Q HN 0.584 nan 8.270 nan 0.000 0.444 81 D N 0.413 120.845 120.400 0.053 0.000 2.234 81 D HA -0.100 4.540 4.640 0.000 0.000 0.205 81 D C 1.093 177.441 176.300 0.080 0.000 0.962 81 D CA 0.682 54.715 54.000 0.055 0.000 0.855 81 D CB 0.082 40.903 40.800 0.035 0.000 0.951 81 D HN 0.290 nan 8.370 nan 0.000 0.500 82 D N 0.641 121.088 120.400 0.078 0.000 2.117 82 D HA -0.100 4.540 4.640 0.000 0.000 0.198 82 D C 2.132 178.493 176.300 0.102 0.000 0.982 82 D CA 0.248 54.307 54.000 0.100 0.000 0.828 82 D CB -0.178 40.673 40.800 0.086 0.000 0.967 82 D HN 0.141 nan 8.370 nan 0.000 0.464 83 L N 0.770 122.043 121.223 0.083 0.000 2.093 83 L HA 0.083 4.423 4.340 0.000 0.000 0.208 83 L C 2.065 178.936 176.870 0.001 0.000 1.085 83 L CA 1.763 56.629 54.840 0.043 0.000 0.755 83 L CB -0.851 41.260 42.059 0.087 0.000 0.904 83 L HN 0.031 nan 8.230 nan 0.000 0.435 84 G N -1.808 107.015 108.800 0.037 0.000 2.404 84 G HA2 -0.350 3.610 3.960 0.000 0.000 0.215 84 G HA3 -0.350 3.610 3.960 0.000 0.000 0.215 84 G C 1.562 176.475 174.900 0.022 0.000 1.174 84 G CA 0.908 46.022 45.100 0.023 0.000 0.780 84 G HN 0.604 nan 8.290 nan 0.000 0.537 85 H N 1.060 120.120 119.070 -0.017 0.000 2.387 85 H HA 0.174 4.730 4.556 0.000 0.000 0.299 85 H C 2.600 177.910 175.328 -0.031 0.000 1.090 85 H CA 1.706 57.744 56.048 -0.017 0.000 1.332 85 H CB -0.167 29.591 29.762 -0.007 0.000 1.386 85 H HN 0.283 nan 8.280 nan 0.000 0.516 86 A N 0.656 123.426 122.820 -0.083 0.000 1.898 86 A HA 0.023 4.343 4.320 0.000 0.000 0.216 86 A C 2.460 179.925 177.584 -0.199 0.000 1.181 86 A CA 1.347 53.297 52.037 -0.145 0.000 0.620 86 A CB -1.145 17.802 19.000 -0.087 0.000 0.819 86 A HN 0.572 nan 8.150 nan 0.000 0.442 87 A N -1.790 120.925 122.820 -0.176 0.000 2.239 87 A HA 0.372 4.692 4.320 0.000 0.000 0.209 87 A C 1.780 179.279 177.584 -0.141 0.000 1.171 87 A CA 1.360 53.298 52.037 -0.166 0.000 0.768 87 A CB -0.971 17.948 19.000 -0.135 0.000 0.790 87 A HN 1.926 nan 8.150 nan 0.000 0.478 88 G N -1.871 106.821 108.800 -0.180 0.000 2.141 88 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 88 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 88 G C -0.002 174.834 174.900 -0.106 0.000 0.984 88 G CA 0.170 45.170 45.100 -0.166 0.000 0.660 88 G HN 0.400 nan 8.290 nan 0.000 0.525 89 L N -0.122 121.055 121.223 -0.076 0.000 2.360 89 L HA 0.508 4.848 4.340 0.000 0.000 0.271 89 L C 1.555 178.437 176.870 0.019 0.000 1.057 89 L CA -0.459 54.367 54.840 -0.023 0.000 0.803 89 L CB 1.445 43.498 42.059 -0.011 0.000 1.207 89 L HN 0.254 nan 8.230 nan 0.000 0.445 90 E N 0.730 120.946 120.200 0.027 0.000 2.435 90 E HA 0.022 4.372 4.350 0.000 0.000 0.195 90 E C -0.086 176.542 176.600 0.047 0.000 1.029 90 E CA 0.217 56.647 56.400 0.050 0.000 0.865 90 E CB 0.569 30.288 29.700 0.032 0.000 0.833 90 E HN 0.408 nan 8.360 nan 0.000 0.510 91 V N -0.455 119.480 119.914 0.035 0.000 3.177 91 V HA 0.498 4.618 4.120 0.000 0.000 0.319 91 V C 0.956 177.071 176.094 0.035 0.000 1.125 91 V CA -0.552 61.766 62.300 0.030 0.000 1.029 91 V CB 1.468 33.302 31.823 0.019 0.000 1.119 91 V HN 0.229 nan 8.190 nan 0.000 0.452 92 G N 0.138 108.957 108.800 0.032 0.000 2.553 92 G HA2 0.486 4.446 3.960 0.000 0.000 0.278 92 G HA3 0.486 4.446 3.960 0.000 0.000 0.278 92 G C -0.349 174.568 174.900 0.029 0.000 1.349 92 G CA 0.113 45.235 45.100 0.036 0.000 1.037 92 G HN 0.892 nan 8.290 nan 0.000 0.508 93 S N -2.318 113.402 115.700 0.033 0.000 2.584 93 S HA 0.484 4.954 4.470 0.000 0.000 0.280 93 S C 0.611 175.238 174.600 0.045 0.000 1.162 93 S CA 0.396 58.614 58.200 0.029 0.000 0.951 93 S CB 1.156 64.366 63.200 0.016 0.000 1.108 93 S HN 1.335 nan 8.310 nan 0.000 0.464 94 A N 3.153 125.998 122.820 0.041 0.000 2.067 94 A HA 0.707 5.027 4.320 0.000 0.000 0.217 94 A C 0.952 178.574 177.584 0.064 0.000 1.156 94 A CA 0.943 53.010 52.037 0.048 0.000 0.683 94 A CB -0.243 18.771 19.000 0.024 0.000 0.808 94 A HN 1.735 nan 8.150 nan 0.000 0.455 95 A N -1.718 121.138 122.820 0.059 0.000 2.555 95 A HA 0.695 5.015 4.320 0.000 0.000 0.297 95 A C -0.555 177.072 177.584 0.072 0.000 1.060 95 A CA 0.144 52.228 52.037 0.079 0.000 0.710 95 A CB 0.418 19.437 19.000 0.031 0.000 1.282 95 A HN 1.503 nan 8.150 nan 0.000 0.399 96 A N 0.496 123.386 122.820 0.116 0.000 2.479 96 A HA 1.058 5.378 4.320 0.000 0.000 0.296 96 A C -0.306 177.369 177.584 0.153 0.000 1.121 96 A CA -0.191 51.887 52.037 0.069 0.000 0.743 96 A CB 1.632 20.598 19.000 -0.057 0.000 1.323 96 A HN 2.629 nan 8.150 nan 0.000 0.415 97 A N 0.163 123.044 122.820 0.101 0.000 2.408 97 A HA 0.596 4.916 4.320 0.000 0.000 0.295 97 A C -1.113 176.533 177.584 0.103 0.000 1.040 97 A CA -0.364 51.761 52.037 0.146 0.000 0.707 97 A CB 1.213 20.270 19.000 0.095 0.000 1.235 97 A HN 1.275 nan 8.150 nan 0.000 0.418 98 V N 2.752 122.764 119.914 0.164 0.000 2.338 98 V HA 0.219 4.339 4.120 0.000 0.000 0.255 98 V C 1.021 177.163 176.094 0.080 0.000 1.082 98 V CA 0.329 62.695 62.300 0.111 0.000 0.951 98 V CB 0.643 32.574 31.823 0.181 0.000 1.102 98 V HN 0.887 nan 8.190 nan 0.000 0.489 99 T N 4.365 118.948 114.554 0.048 0.000 3.176 99 T HA 0.258 4.608 4.350 0.000 0.000 0.301 99 T C -0.345 174.373 174.700 0.029 0.000 1.115 99 T CA -0.138 61.984 62.100 0.038 0.000 1.027 99 T CB -1.164 67.721 68.868 0.027 0.000 1.063 99 T HN 0.914 nan 8.240 nan 0.000 0.669 100 D N 2.207 122.627 120.400 0.033 0.000 4.520 100 D HA -0.059 4.581 4.640 0.000 0.000 0.245 100 D C 0.541 176.856 176.300 0.025 0.000 1.068 100 D CA 0.721 54.736 54.000 0.026 0.000 1.211 100 D CB -1.087 39.724 40.800 0.018 0.000 0.818 100 D HN 0.825 nan 8.370 nan 0.000 0.392 101 A N 1.567 124.407 122.820 0.032 0.000 2.290 101 A HA 0.554 4.874 4.320 0.000 0.000 0.308 101 A C 1.188 178.784 177.584 0.019 0.000 1.246 101 A CA 0.728 52.784 52.037 0.032 0.000 0.929 101 A CB 0.158 19.181 19.000 0.038 0.000 1.125 101 A HN 1.287 nan 8.150 nan 0.000 0.522 102 G N -4.126 104.684 108.800 0.016 0.000 2.505 102 G HA2 0.625 4.585 3.960 0.000 0.000 0.292 102 G HA3 0.625 4.585 3.960 0.000 0.000 0.292 102 G C 0.166 175.071 174.900 0.010 0.000 1.332 102 G CA 0.728 45.834 45.100 0.010 0.000 1.286 102 G HN 2.366 nan 8.290 nan 0.000 0.606 103 A N 0.055 122.880 122.820 0.009 0.000 2.799 103 A HA 0.166 4.486 4.320 0.000 0.000 0.287 103 A C 1.494 179.085 177.584 0.012 0.000 1.484 103 A CA 2.525 54.567 52.037 0.008 0.000 0.813 103 A CB -1.264 17.739 19.000 0.006 0.000 1.009 103 A HN 2.673 nan 8.150 nan 0.000 0.545 104 A N -2.652 120.178 122.820 0.016 0.000 2.709 104 A HA 0.712 5.032 4.320 0.000 0.000 0.212 104 A C 1.650 179.248 177.584 0.023 0.000 1.280 104 A CA 1.251 53.301 52.037 0.022 0.000 1.034 104 A CB -0.813 18.206 19.000 0.032 0.000 1.255 104 A HN 2.067 nan 8.150 nan 0.000 0.547 105 A N 0.130 122.961 122.820 0.018 0.000 2.139 105 A HA -0.031 4.289 4.320 0.000 0.000 0.221 105 A C 1.985 179.574 177.584 0.010 0.000 1.159 105 A CA 2.595 54.641 52.037 0.016 0.000 0.662 105 A CB -0.697 18.310 19.000 0.011 0.000 0.796 105 A HN 0.414 nan 8.150 nan 0.000 0.463 106 T N -0.757 113.802 114.554 0.009 0.000 2.837 106 T HA -0.036 4.314 4.350 0.000 0.000 0.242 106 T C 1.918 176.620 174.700 0.003 0.000 1.044 106 T CA 1.262 63.364 62.100 0.003 0.000 1.202 106 T CB -0.705 68.165 68.868 0.003 0.000 0.905 106 T HN 0.125 nan 8.240 nan 0.000 0.413 107 V N 2.654 122.574 119.914 0.009 0.000 2.313 107 V HA -0.204 3.916 4.120 0.000 0.000 0.253 107 V C 2.493 178.594 176.094 0.012 0.000 1.070 107 V CA 1.875 64.182 62.300 0.011 0.000 1.057 107 V CB -1.063 30.773 31.823 0.022 0.000 0.653 107 V HN 0.332 nan 8.190 nan 0.000 0.450 108 L N 0.723 121.959 121.223 0.022 0.000 1.955 108 L HA -0.216 4.124 4.340 0.000 0.000 0.213 108 L C 2.523 179.390 176.870 -0.006 0.000 1.072 108 L CA 2.688 57.543 54.840 0.025 0.000 0.755 108 L CB -1.103 40.981 42.059 0.043 0.000 0.888 108 L HN 0.500 nan 8.230 nan 0.000 0.432 109 E N -0.529 119.666 120.200 -0.007 0.000 2.147 109 E HA -0.313 4.037 4.350 0.000 0.000 0.199 109 E C 1.903 178.480 176.600 -0.037 0.000 1.005 109 E CA 2.032 58.419 56.400 -0.022 0.000 0.810 109 E CB -0.187 29.504 29.700 -0.016 0.000 0.736 109 E HN 0.774 nan 8.360 nan 0.000 0.460 110 E N 0.057 120.238 120.200 -0.031 0.000 2.152 110 E HA -0.112 4.238 4.350 0.000 0.000 0.192 110 E C 2.245 178.811 176.600 -0.056 0.000 0.983 110 E CA 0.868 57.244 56.400 -0.040 0.000 0.818 110 E CB -0.029 29.655 29.700 -0.027 0.000 0.758 110 E HN 0.415 nan 8.360 nan 0.000 0.467 111 I N 1.444 121.982 120.570 -0.053 0.000 2.226 111 I HA -0.254 3.916 4.170 0.000 0.000 0.245 111 I C 2.617 178.662 176.117 -0.121 0.000 1.100 111 I CA 0.876 62.131 61.300 -0.075 0.000 1.374 111 I CB -0.384 37.580 38.000 -0.060 0.000 1.057 111 I HN 0.075 nan 8.210 nan 0.000 0.413 112 A N 0.810 123.560 122.820 -0.116 0.000 1.917 112 A HA -0.259 4.061 4.320 0.000 0.000 0.219 112 A C 1.961 179.451 177.584 -0.156 0.000 1.182 112 A CA 2.215 54.164 52.037 -0.147 0.000 0.633 112 A CB -0.613 18.322 19.000 -0.107 0.000 0.819 112 A HN 0.406 nan 8.150 nan 0.000 0.448 113 D N -0.220 120.109 120.400 -0.118 0.000 2.097 113 D HA -0.110 4.530 4.640 0.000 0.000 0.197 113 D C 1.875 178.096 176.300 -0.133 0.000 0.984 113 D CA 1.364 55.297 54.000 -0.113 0.000 0.826 113 D CB -0.363 40.389 40.800 -0.080 0.000 0.973 113 D HN 0.497 nan 8.370 nan 0.000 0.460 114 K N 0.684 121.010 120.400 -0.123 0.000 2.103 114 K HA -0.098 4.222 4.320 0.000 0.000 0.207 114 K C 2.238 178.724 176.600 -0.191 0.000 1.048 114 K CA 0.719 56.929 56.287 -0.128 0.000 0.930 114 K CB -0.046 32.394 32.500 -0.099 0.000 0.716 114 K HN 0.025 nan 8.250 nan 0.000 0.444 115 V N 1.642 121.407 119.914 -0.248 0.000 2.323 115 V HA -0.172 3.948 4.120 0.000 0.000 0.244 115 V C 2.191 178.019 176.094 -0.444 0.000 1.041 115 V CA 1.514 63.575 62.300 -0.398 0.000 1.025 115 V CB -0.357 31.203 31.823 -0.438 0.000 0.656 115 V HN 0.263 nan 8.190 nan 0.000 0.451 116 E N 0.373 120.373 120.200 -0.333 0.000 2.130 116 E HA -0.275 4.075 4.350 0.000 0.000 0.196 116 E C 2.173 178.631 176.600 -0.237 0.000 0.998 116 E CA 1.693 57.926 56.400 -0.278 0.000 0.806 116 E CB -0.151 29.434 29.700 -0.192 0.000 0.738 116 E HN 0.718 nan 8.360 nan 0.000 0.459 117 E N 0.183 120.260 120.200 -0.206 0.000 2.152 117 E HA -0.114 4.236 4.350 0.000 0.000 0.192 117 E C 1.767 178.257 176.600 -0.184 0.000 0.983 117 E CA 0.093 56.398 56.400 -0.159 0.000 0.818 117 E CB -0.028 29.599 29.700 -0.122 0.000 0.758 117 E HN 0.024 nan 8.360 nan 0.000 0.467 118 L N 1.171 122.235 121.223 -0.265 0.000 2.700 118 L HA -0.024 4.316 4.340 0.000 0.000 0.240 118 L C 0.774 177.444 176.870 -0.333 0.000 1.162 118 L CA 0.654 55.319 54.840 -0.291 0.000 0.874 118 L CB -0.859 40.966 42.059 -0.391 0.000 1.001 118 L HN 0.073 nan 8.230 nan 0.000 0.447 119 R N 0.000 120.327 120.500 -0.289 0.000 2.786 119 R HA 0.000 4.340 4.340 0.000 0.000 0.208 119 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 119 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535