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 3o6u_1_E DATA FIRST_RESID 29 DATA SEQUENCE LKDGDYTVET AKADDHGYKA KLSIKVSDGK ITEAKYNEFN GETNAXKRED DATA SEQUENCE KDYNEKXTGV SGIGPAEYEP QLEKALIEKQ SSDIDVITGA TSSSNQFKKL DATA SEQUENCE AEKVLKNAEE GKTEATLVDL E 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.866 176.870 -0.006 0.000 1.165 29 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 29 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 30 K N 1.452 121.856 120.400 0.007 0.000 2.249 30 K HA 0.409 4.729 4.320 0.000 0.000 0.280 30 K C -0.640 176.068 176.600 0.180 0.000 1.033 30 K CA -0.748 55.591 56.287 0.087 0.000 0.946 30 K CB 0.834 33.405 32.500 0.118 0.000 1.005 30 K HN 0.404 nan 8.250 nan 0.000 0.469 31 D N 0.737 121.218 120.400 0.134 0.000 2.443 31 D HA 0.433 5.073 4.640 0.000 0.000 0.239 31 D C 0.888 177.272 176.300 0.140 0.000 1.136 31 D CA 0.927 55.008 54.000 0.135 0.000 0.879 31 D CB 0.792 41.634 40.800 0.070 0.000 1.195 31 D HN 0.680 nan 8.370 nan 0.000 0.443 32 G N 1.244 110.102 108.800 0.098 0.000 2.350 32 G HA2 0.148 4.108 3.960 0.000 0.000 0.282 32 G HA3 0.148 4.108 3.960 0.000 0.000 0.282 32 G C -1.891 172.854 174.900 -0.258 0.000 1.314 32 G CA -0.838 44.188 45.100 -0.124 0.000 0.915 32 G HN 0.382 nan 8.290 nan 0.000 0.499 33 D N 0.057 120.120 120.400 -0.563 0.000 2.362 33 D HA 0.669 5.309 4.640 0.000 0.000 0.247 33 D C -1.225 174.644 176.300 -0.718 0.000 1.050 33 D CA 0.187 53.940 54.000 -0.413 0.000 0.839 33 D CB 1.692 42.370 40.800 -0.204 0.000 1.283 33 D HN 0.351 nan 8.370 nan 0.000 0.477 34 Y N -0.223 120.081 120.300 0.008 0.000 2.504 34 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 34 Y C 0.098 176.004 175.900 0.009 0.000 1.023 34 Y CA -0.753 57.350 58.100 0.006 0.000 1.020 34 Y CB 2.588 41.048 38.460 0.001 0.000 1.282 34 Y HN 0.030 nan 8.280 nan 0.000 0.454 35 T N 2.423 117.067 114.554 0.151 0.000 2.921 35 T HA 0.563 4.913 4.350 0.000 0.000 0.297 35 T C -1.412 173.339 174.700 0.086 0.000 1.013 35 T CA -0.600 61.559 62.100 0.098 0.000 0.990 35 T CB 1.829 70.735 68.868 0.063 0.000 1.023 35 T HN 0.392 nan 8.240 nan 0.000 0.447 36 V N 2.685 122.643 119.914 0.074 0.000 2.715 36 V HA 0.709 4.829 4.120 0.000 0.000 0.310 36 V C -0.454 175.689 176.094 0.083 0.000 1.054 36 V CA -0.517 61.818 62.300 0.059 0.000 0.928 36 V CB 1.990 33.827 31.823 0.023 0.000 1.007 36 V HN 0.934 nan 8.190 nan 0.000 0.437 37 E N 1.527 121.776 120.200 0.082 0.000 2.367 37 E HA 0.560 4.910 4.350 0.000 0.000 0.273 37 E C -0.784 175.863 176.600 0.078 0.000 0.903 37 E CA -0.628 55.838 56.400 0.110 0.000 0.764 37 E CB 2.236 32.013 29.700 0.128 0.000 1.252 37 E HN 0.789 nan 8.360 nan 0.000 0.446 38 T N 0.050 114.643 114.554 0.066 0.000 2.868 38 T HA 0.437 4.787 4.350 0.000 0.000 0.292 38 T C 1.081 175.800 174.700 0.032 0.000 1.028 38 T CA -0.023 62.096 62.100 0.032 0.000 1.059 38 T CB 1.534 70.397 68.868 -0.008 0.000 0.991 38 T HN 0.539 nan 8.240 nan 0.000 0.531 39 A N 2.325 125.159 122.820 0.023 0.000 1.832 39 A HA 0.132 4.452 4.320 0.000 0.000 0.214 39 A C 1.071 178.666 177.584 0.017 0.000 1.200 39 A CA 1.029 53.079 52.037 0.022 0.000 0.610 39 A CB -0.451 18.559 19.000 0.016 0.000 0.842 39 A HN 0.985 nan 8.150 nan 0.000 0.444 40 K N -2.079 118.324 120.400 0.005 0.000 2.433 40 K HA 0.743 5.063 4.320 0.000 0.000 0.252 40 K C -0.522 176.065 176.600 -0.021 0.000 1.015 40 K CA -0.387 55.898 56.287 -0.003 0.000 0.860 40 K CB 1.679 34.178 32.500 -0.001 0.000 1.359 40 K HN 0.257 nan 8.250 nan 0.000 0.452 41 A N 1.733 124.534 122.820 -0.032 0.000 2.498 41 A HA 0.105 4.425 4.320 0.000 0.000 0.239 41 A C -0.079 177.502 177.584 -0.006 0.000 1.068 41 A CA 0.061 52.072 52.037 -0.043 0.000 0.766 41 A CB -0.389 18.575 19.000 -0.061 0.000 1.003 41 A HN 0.859 nan 8.150 nan 0.000 0.497 42 D N 1.033 121.451 120.400 0.031 0.000 2.314 42 D HA -0.004 4.636 4.640 0.000 0.000 0.252 42 D C 0.468 176.789 176.300 0.034 0.000 1.295 42 D CA -0.020 54.013 54.000 0.056 0.000 0.995 42 D CB 0.012 40.880 40.800 0.113 0.000 1.125 42 D HN 0.430 nan 8.370 nan 0.000 0.537 43 D N -2.340 118.060 120.400 -0.000 0.000 2.393 43 D HA -0.165 4.475 4.640 0.000 0.000 0.220 43 D C 0.435 176.527 176.300 -0.346 0.000 0.974 43 D CA 1.014 54.913 54.000 -0.168 0.000 0.931 43 D CB 0.001 40.667 40.800 -0.224 0.000 0.889 43 D HN 0.378 nan 8.370 nan 0.000 0.512 44 H N -2.450 116.684 119.070 0.106 0.000 2.916 44 H HA 0.330 4.886 4.556 0.000 0.000 0.262 44 H C 1.199 176.567 175.328 0.067 0.000 1.178 44 H CA 0.489 56.623 56.048 0.143 0.000 1.090 44 H CB 0.955 30.882 29.762 0.275 0.000 1.657 44 H HN 0.088 nan 8.280 nan 0.000 0.601 45 G N 1.168 110.001 108.800 0.054 0.000 2.160 45 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 45 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 45 G C -0.732 173.999 174.900 -0.282 0.000 1.022 45 G CA -0.138 44.895 45.100 -0.111 0.000 0.741 45 G HN 0.309 nan 8.290 nan 0.000 0.508 46 Y N 0.191 120.485 120.300 -0.010 0.000 2.350 46 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 46 Y C 0.784 176.543 175.900 -0.236 0.000 0.961 46 Y CA -0.820 57.210 58.100 -0.117 0.000 1.100 46 Y CB 1.492 39.911 38.460 -0.068 0.000 1.179 46 Y HN 0.093 nan 8.280 nan 0.000 0.454 47 K N 1.781 121.958 120.400 -0.372 0.000 2.209 47 K HA 0.910 5.230 4.320 0.000 0.000 0.238 47 K C -0.943 175.258 176.600 -0.665 0.000 1.028 47 K CA -1.083 54.862 56.287 -0.571 0.000 0.935 47 K CB 1.253 33.250 32.500 -0.838 0.000 1.162 47 K HN 0.642 nan 8.250 nan 0.000 0.485 48 A N 1.462 124.041 122.820 -0.401 0.000 2.437 48 A HA 0.404 4.724 4.320 0.000 0.000 0.293 48 A C -1.352 176.269 177.584 0.061 0.000 1.038 48 A CA -0.670 51.266 52.037 -0.169 0.000 0.708 48 A CB 1.234 20.260 19.000 0.043 0.000 1.251 48 A HN 0.656 nan 8.150 nan 0.000 0.409 49 K N 1.477 121.981 120.400 0.173 0.000 2.267 49 K HA 0.810 5.130 4.320 0.000 0.000 0.246 49 K C -1.839 174.898 176.600 0.228 0.000 0.954 49 K CA -0.725 55.704 56.287 0.238 0.000 0.824 49 K CB 1.650 34.335 32.500 0.308 0.000 1.167 49 K HN 0.643 nan 8.250 nan 0.000 0.431 50 L N 1.883 123.219 121.223 0.189 0.000 2.476 50 L HA 0.462 4.802 4.340 0.000 0.000 0.269 50 L C -1.777 175.159 176.870 0.108 0.000 0.965 50 L CA 0.086 55.029 54.840 0.172 0.000 0.845 50 L CB 2.100 44.198 42.059 0.064 0.000 1.259 50 L HN 0.626 nan 8.230 nan 0.000 0.403 51 S N 5.761 121.529 115.700 0.115 0.000 2.500 51 S HA 0.863 5.333 4.470 0.000 0.000 0.301 51 S C -0.645 174.016 174.600 0.103 0.000 1.092 51 S CA -0.538 57.720 58.200 0.097 0.000 1.030 51 S CB 1.528 64.773 63.200 0.076 0.000 1.031 51 S HN 0.661 nan 8.310 nan 0.000 0.483 52 I N -0.397 120.244 120.570 0.119 0.000 2.730 52 I HA 0.699 4.869 4.170 0.000 0.000 0.298 52 I C -0.942 175.265 176.117 0.149 0.000 1.089 52 I CA -0.978 60.396 61.300 0.124 0.000 1.041 52 I CB 1.989 40.055 38.000 0.111 0.000 1.235 52 I HN 0.489 nan 8.210 nan 0.000 0.423 53 K N 4.727 125.195 120.400 0.114 0.000 2.206 53 K HA 0.680 5.000 4.320 0.000 0.000 0.264 53 K C -1.731 174.942 176.600 0.123 0.000 0.967 53 K CA -0.619 55.730 56.287 0.103 0.000 0.844 53 K CB 2.049 34.582 32.500 0.056 0.000 1.099 53 K HN 0.652 nan 8.250 nan 0.000 0.441 54 V N 3.093 123.107 119.914 0.167 0.000 2.370 54 V HA 0.309 4.429 4.120 0.000 0.000 0.283 54 V C -0.578 175.576 176.094 0.099 0.000 1.023 54 V CA -0.562 61.824 62.300 0.142 0.000 0.857 54 V CB 1.291 33.233 31.823 0.199 0.000 0.985 54 V HN 0.823 nan 8.190 nan 0.000 0.443 55 S N 3.415 119.154 115.700 0.066 0.000 2.605 55 S HA 0.485 4.955 4.470 0.000 0.000 0.308 55 S C -0.228 174.395 174.600 0.038 0.000 1.113 55 S CA -0.418 57.811 58.200 0.047 0.000 1.049 55 S CB 0.586 63.808 63.200 0.037 0.000 1.001 55 S HN 0.915 nan 8.310 nan 0.000 0.480 56 D N 3.394 123.815 120.400 0.034 0.000 2.723 56 D HA -0.142 4.498 4.640 0.000 0.000 0.236 56 D C 0.999 177.314 176.300 0.025 0.000 1.138 56 D CA 2.282 56.298 54.000 0.026 0.000 0.676 56 D CB -1.213 39.600 40.800 0.021 0.000 1.069 56 D HN 1.381 nan 8.370 nan 0.000 0.430 57 G N -0.944 107.873 108.800 0.030 0.000 2.189 57 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 57 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 57 G C 0.323 175.233 174.900 0.017 0.000 0.975 57 G CA 0.896 46.008 45.100 0.020 0.000 0.644 57 G HN 0.457 nan 8.290 nan 0.000 0.537 58 K N -0.006 120.409 120.400 0.025 0.000 2.208 58 K HA 0.591 4.911 4.320 0.000 0.000 0.247 58 K C 0.393 177.014 176.600 0.034 0.000 0.953 58 K CA -1.083 55.219 56.287 0.024 0.000 0.837 58 K CB 1.731 34.245 32.500 0.023 0.000 1.131 58 K HN 0.182 nan 8.250 nan 0.000 0.431 59 I N 2.772 123.362 120.570 0.032 0.000 2.293 59 I HA -0.034 4.136 4.170 0.000 0.000 0.299 59 I C 1.277 177.423 176.117 0.048 0.000 1.153 59 I CA 0.080 61.407 61.300 0.045 0.000 1.302 59 I CB -0.013 38.013 38.000 0.043 0.000 1.460 59 I HN 0.547 nan 8.210 nan 0.000 0.552 60 T N 4.711 119.296 114.554 0.052 0.000 2.737 60 T HA -0.041 4.309 4.350 0.000 0.000 0.265 60 T C 0.705 175.434 174.700 0.050 0.000 1.038 60 T CA 1.221 63.348 62.100 0.046 0.000 1.144 60 T CB 0.055 68.948 68.868 0.043 0.000 0.866 60 T HN 0.593 nan 8.240 nan 0.000 0.434 61 E N -0.296 119.940 120.200 0.060 0.000 2.369 61 E HA 0.702 5.052 4.350 0.000 0.000 0.270 61 E C -1.344 175.307 176.600 0.084 0.000 0.909 61 E CA -1.141 55.298 56.400 0.065 0.000 0.775 61 E CB 2.579 32.312 29.700 0.055 0.000 1.270 61 E HN 0.170 nan 8.360 nan 0.000 0.445 62 A N 1.655 124.535 122.820 0.100 0.000 2.459 62 A HA 0.544 4.864 4.320 0.000 0.000 0.296 62 A C -1.184 176.494 177.584 0.157 0.000 1.039 62 A CA -0.757 51.361 52.037 0.135 0.000 0.698 62 A CB 1.612 20.715 19.000 0.173 0.000 1.261 62 A HN 0.486 nan 8.150 nan 0.000 0.405 63 K N 1.781 122.282 120.400 0.168 0.000 2.413 63 K HA 0.573 4.893 4.320 0.000 0.000 0.257 63 K C -2.155 174.608 176.600 0.271 0.000 0.946 63 K CA -0.478 55.915 56.287 0.176 0.000 0.823 63 K CB 1.340 33.904 32.500 0.106 0.000 1.109 63 K HN 0.729 nan 8.250 nan 0.000 0.427 64 Y N 4.300 124.699 120.300 0.165 0.000 2.346 64 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 64 Y C -1.602 174.392 175.900 0.157 0.000 0.985 64 Y CA -0.887 57.340 58.100 0.211 0.000 1.112 64 Y CB 1.406 40.127 38.460 0.434 0.000 1.170 64 Y HN 0.591 nan 8.280 nan 0.000 0.447 65 N N 5.412 123.890 118.700 -0.371 0.000 2.397 65 N HA 0.222 4.962 4.740 0.000 0.000 0.291 65 N C -1.625 173.718 175.510 -0.279 0.000 1.065 65 N CA -0.802 52.073 53.050 -0.293 0.000 0.884 65 N CB 2.274 40.748 38.487 -0.021 0.000 1.551 65 N HN 0.708 nan 8.380 nan 0.000 0.487 66 E N 1.312 121.307 120.200 -0.341 0.000 2.216 66 E HA 0.576 4.926 4.350 0.000 0.000 0.279 66 E C -0.775 175.815 176.600 -0.016 0.000 0.997 66 E CA -0.560 55.683 56.400 -0.261 0.000 0.817 66 E CB 1.183 30.696 29.700 -0.312 0.000 1.096 66 E HN 0.501 nan 8.360 nan 0.000 0.393 67 F N -0.607 119.397 119.950 0.090 0.000 2.668 67 F HA 0.369 4.896 4.527 0.000 0.000 0.309 67 F C -0.784 175.162 175.800 0.244 0.000 1.117 67 F CA -1.393 56.718 58.000 0.185 0.000 0.951 67 F CB 0.970 39.992 39.000 0.038 0.000 1.323 67 F HN 0.209 nan 8.300 nan 0.000 0.451 68 N N 1.026 119.882 118.700 0.260 0.000 2.470 68 N HA 0.161 4.901 4.740 0.000 0.000 0.268 68 N C 1.021 176.634 175.510 0.171 0.000 1.136 68 N CA 0.771 53.745 53.050 -0.127 0.000 0.961 68 N CB 1.833 40.176 38.487 -0.240 0.000 1.067 68 N HN 1.041 nan 8.380 nan 0.000 0.468 69 G N 3.705 112.536 108.800 0.052 0.000 2.514 69 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 69 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 69 G C 1.165 176.149 174.900 0.140 0.000 1.198 69 G CA 0.674 45.879 45.100 0.176 0.000 0.780 69 G HN 0.709 nan 8.290 nan 0.000 0.565 70 E N 0.120 120.348 120.200 0.047 0.000 2.031 70 E HA -0.147 4.203 4.350 0.000 0.000 0.193 70 E C 2.961 179.577 176.600 0.028 0.000 0.994 70 E CA 1.907 58.323 56.400 0.027 0.000 0.800 70 E CB -0.669 29.030 29.700 -0.001 0.000 0.752 70 E HN 0.617 nan 8.360 nan 0.000 0.447 71 T N -1.548 113.021 114.554 0.026 0.000 3.014 71 T HA -0.088 4.262 4.350 0.000 0.000 0.263 71 T C 1.066 175.784 174.700 0.030 0.000 1.078 71 T CA 0.956 63.070 62.100 0.022 0.000 1.135 71 T CB -0.089 68.790 68.868 0.018 0.000 0.895 71 T HN 0.100 nan 8.240 nan 0.000 0.480 72 N N 0.674 119.422 118.700 0.079 0.000 2.782 72 N HA -0.150 4.590 4.740 0.000 0.000 0.251 72 N C -0.004 175.517 175.510 0.019 0.000 1.101 72 N CA 0.666 53.734 53.050 0.029 0.000 0.764 72 N CB -1.563 36.857 38.487 -0.111 0.000 1.122 72 N HN 0.964 nan 8.380 nan 0.000 0.561 76 R N 0.519 120.889 120.500 -0.217 0.000 2.280 76 R HA 0.144 4.484 4.340 0.000 0.000 0.195 76 R C 0.547 176.790 176.300 -0.095 0.000 0.935 76 R CA 0.655 56.651 56.100 -0.173 0.000 1.033 76 R CB 0.135 30.336 30.300 -0.166 0.000 0.964 76 R HN 0.130 nan 8.270 nan 0.000 0.489 77 E N 1.248 121.406 120.200 -0.069 0.000 2.358 77 E HA -0.065 4.285 4.350 0.000 0.000 0.195 77 E C -0.252 176.341 176.600 -0.012 0.000 1.010 77 E CA 0.171 56.552 56.400 -0.032 0.000 0.856 77 E CB 0.106 29.796 29.700 -0.018 0.000 0.795 77 E HN 0.208 nan 8.360 nan 0.000 0.504 78 D N 1.468 121.858 120.400 -0.017 0.000 2.359 78 D HA -0.032 4.608 4.640 0.000 0.000 0.250 78 D C 0.722 177.054 176.300 0.054 0.000 1.264 78 D CA 0.257 54.280 54.000 0.037 0.000 0.911 78 D CB 0.790 41.627 40.800 0.062 0.000 1.056 78 D HN -0.041 nan 8.370 nan 0.000 0.499 79 K N 3.194 123.622 120.400 0.046 0.000 2.228 79 K HA -0.096 4.224 4.320 0.000 0.000 0.202 79 K C 0.774 177.406 176.600 0.053 0.000 1.051 79 K CA 0.696 57.006 56.287 0.038 0.000 0.960 79 K CB 0.350 32.864 32.500 0.024 0.000 0.743 79 K HN 0.298 nan 8.250 nan 0.000 0.458 80 D N -0.102 120.339 120.400 0.069 0.000 2.103 80 D HA -0.148 4.492 4.640 0.000 0.000 0.199 80 D C 1.615 177.959 176.300 0.073 0.000 0.978 80 D CA 0.905 54.940 54.000 0.059 0.000 0.829 80 D CB -0.277 40.556 40.800 0.056 0.000 0.981 80 D HN 0.194 nan 8.370 nan 0.000 0.464 81 Y N 1.851 122.146 120.300 -0.008 0.000 2.298 81 Y HA -0.205 4.345 4.550 0.000 0.000 0.287 81 Y C 1.791 177.670 175.900 -0.036 0.000 1.164 81 Y CA 1.496 59.581 58.100 -0.025 0.000 1.229 81 Y CB -0.248 38.184 38.460 -0.047 0.000 0.977 81 Y HN 0.014 nan 8.280 nan 0.000 0.538 82 N N -0.786 118.011 118.700 0.163 0.000 2.220 82 N HA -0.106 4.634 4.740 0.000 0.000 0.182 82 N C 1.638 177.172 175.510 0.041 0.000 1.023 82 N CA 1.080 54.184 53.050 0.089 0.000 0.856 82 N CB -0.056 38.458 38.487 0.045 0.000 0.997 82 N HN 0.370 nan 8.380 nan 0.000 0.429 83 E N 0.892 121.107 120.200 0.025 0.000 2.072 83 E HA -0.049 4.301 4.350 0.000 0.000 0.191 83 E C 0.322 176.916 176.600 -0.010 0.000 0.985 83 E CA 0.784 57.189 56.400 0.007 0.000 0.801 83 E CB 0.207 29.911 29.700 0.007 0.000 0.750 83 E HN 0.307 nan 8.360 nan 0.000 0.452 87 G N 1.456 110.253 108.800 -0.005 0.000 2.441 87 G HA2 0.106 4.066 3.960 0.000 0.000 0.212 87 G HA3 0.106 4.066 3.960 0.000 0.000 0.212 87 G C 1.540 176.433 174.900 -0.010 0.000 1.164 87 G CA 1.094 46.188 45.100 -0.009 0.000 0.811 87 G HN 0.482 nan 8.290 nan 0.000 0.535 88 V N 0.714 120.618 119.914 -0.016 0.000 2.232 88 V HA -0.075 4.045 4.120 0.000 0.000 0.239 88 V C 2.823 178.913 176.094 -0.008 0.000 1.040 88 V CA 2.582 64.873 62.300 -0.016 0.000 0.996 88 V CB -1.113 30.693 31.823 -0.027 0.000 0.638 88 V HN 0.410 nan 8.190 nan 0.000 0.453 89 S N -0.135 115.564 115.700 -0.002 0.000 2.441 89 S HA 0.427 4.897 4.470 0.000 0.000 0.224 89 S C 1.833 176.440 174.600 0.012 0.000 1.043 89 S CA 1.033 59.235 58.200 0.003 0.000 0.948 89 S CB 0.503 63.704 63.200 0.003 0.000 0.810 89 S HN 1.840 nan 8.310 nan 0.000 0.504 90 G N 0.969 109.782 108.800 0.021 0.000 2.218 90 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 90 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 90 G C -0.106 174.823 174.900 0.048 0.000 0.994 90 G CA 0.006 45.121 45.100 0.026 0.000 0.637 90 G HN 0.660 nan 8.290 nan 0.000 0.505 91 I N 1.446 122.062 120.570 0.076 0.000 2.418 91 I HA 0.697 4.867 4.170 0.000 0.000 0.287 91 I C 0.462 176.732 176.117 0.255 0.000 1.008 91 I CA -0.120 61.265 61.300 0.142 0.000 1.104 91 I CB 1.202 39.283 38.000 0.136 0.000 1.264 91 I HN 0.234 nan 8.210 nan 0.000 0.438 92 G N 5.910 114.832 108.800 0.203 0.000 2.816 92 G HA2 0.485 4.445 3.960 0.000 0.000 0.288 92 G HA3 0.485 4.445 3.960 0.000 0.000 0.288 92 G C -2.560 172.173 174.900 -0.279 0.000 1.334 92 G CA -1.284 43.904 45.100 0.146 0.000 0.978 92 G HN 0.351 nan 8.290 nan 0.000 0.493 93 P HA -0.225 nan 4.420 nan 0.000 0.216 93 P C 2.130 179.155 177.300 -0.457 0.000 1.167 93 P CA 2.749 65.418 63.100 -0.719 0.000 0.914 93 P CB 0.126 31.540 31.700 -0.476 0.000 0.793 94 A N -1.260 121.415 122.820 -0.243 0.000 2.125 94 A HA -0.220 4.100 4.320 0.000 0.000 0.219 94 A C 1.927 179.437 177.584 -0.124 0.000 1.156 94 A CA 1.743 53.692 52.037 -0.147 0.000 0.671 94 A CB -0.948 18.004 19.000 -0.081 0.000 0.794 94 A HN 0.262 nan 8.150 nan 0.000 0.459 95 E N -1.599 118.512 120.200 -0.148 0.000 2.075 95 E HA 0.014 4.364 4.350 0.000 0.000 0.193 95 E C 1.728 178.301 176.600 -0.045 0.000 0.950 95 E CA 0.913 57.274 56.400 -0.064 0.000 0.859 95 E CB -0.319 29.385 29.700 0.008 0.000 0.846 95 E HN 0.826 nan 8.360 nan 0.000 0.467 96 Y N 1.134 121.429 120.300 -0.008 0.000 2.561 96 Y HA 0.204 4.754 4.550 0.000 0.000 0.291 96 Y C 1.508 177.399 175.900 -0.015 0.000 1.141 96 Y CA 0.386 58.471 58.100 -0.025 0.000 1.303 96 Y CB -0.254 38.192 38.460 -0.023 0.000 1.015 96 Y HN -0.028 nan 8.280 nan 0.000 0.547 97 E N 1.178 121.270 120.200 -0.180 0.000 2.047 97 E HA -0.095 4.255 4.350 0.000 0.000 0.191 97 E C -0.555 176.096 176.600 0.085 0.000 0.987 97 E CA 1.253 57.690 56.400 0.062 0.000 0.799 97 E CB -0.955 28.695 29.700 -0.084 0.000 0.752 97 E HN 0.435 nan 8.360 nan 0.000 0.449 98 P HA -0.089 nan 4.420 nan 0.000 0.225 98 P C 0.992 178.290 177.300 -0.005 0.000 1.156 98 P CA 1.106 64.217 63.100 0.018 0.000 0.787 98 P CB 0.075 31.774 31.700 -0.002 0.000 0.802 99 Q N -0.719 119.069 119.800 -0.020 0.000 2.083 99 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 99 Q C 2.040 177.959 176.000 -0.136 0.000 0.969 99 Q CA 1.077 56.853 55.803 -0.045 0.000 0.838 99 Q CB -0.524 28.208 28.738 -0.010 0.000 0.900 99 Q HN 0.288 nan 8.270 nan 0.000 0.436 100 L N 0.450 121.510 121.223 -0.271 0.000 2.109 100 L HA -0.146 4.194 4.340 0.000 0.000 0.207 100 L C 2.089 178.630 176.870 -0.548 0.000 1.086 100 L CA 0.904 55.318 54.840 -0.710 0.000 0.760 100 L CB -0.356 40.823 42.059 -1.468 0.000 0.910 100 L HN 0.221 nan 8.230 nan 0.000 0.437 101 E N 0.794 120.890 120.200 -0.173 0.000 2.013 101 E HA -0.268 4.082 4.350 0.000 0.000 0.202 101 E C 2.106 178.754 176.600 0.079 0.000 1.018 101 E CA 1.516 57.994 56.400 0.130 0.000 0.834 101 E CB -0.171 29.623 29.700 0.156 0.000 0.770 101 E HN 0.395 nan 8.360 nan 0.000 0.459 102 K N 0.421 120.840 120.400 0.030 0.000 2.160 102 K HA -0.151 4.169 4.320 0.000 0.000 0.206 102 K C 2.035 178.643 176.600 0.013 0.000 1.047 102 K CA 1.138 57.440 56.287 0.024 0.000 0.930 102 K CB -0.171 32.335 32.500 0.010 0.000 0.720 102 K HN 0.108 nan 8.250 nan 0.000 0.450 103 A N 0.763 123.571 122.820 -0.020 0.000 2.167 103 A HA -0.038 4.282 4.320 0.000 0.000 0.214 103 A C 1.924 179.522 177.584 0.023 0.000 1.151 103 A CA 0.632 52.655 52.037 -0.022 0.000 0.735 103 A CB -0.153 18.802 19.000 -0.075 0.000 0.802 103 A HN 0.218 nan 8.150 nan 0.000 0.467 104 L N -0.620 120.650 121.223 0.078 0.000 2.168 104 L HA 0.182 4.522 4.340 0.000 0.000 0.203 104 L C 2.029 178.950 176.870 0.086 0.000 1.078 104 L CA 1.287 56.212 54.840 0.141 0.000 0.780 104 L CB -0.280 41.946 42.059 0.278 0.000 0.939 104 L HN 0.357 nan 8.230 nan 0.000 0.451 105 I N -0.299 120.317 120.570 0.076 0.000 2.361 105 I HA -0.242 3.928 4.170 0.000 0.000 0.251 105 I C 2.362 178.501 176.117 0.037 0.000 1.133 105 I CA 1.255 62.588 61.300 0.055 0.000 1.413 105 I CB -0.260 37.771 38.000 0.052 0.000 1.073 105 I HN 0.381 nan 8.210 nan 0.000 0.424 106 E N 1.720 121.938 120.200 0.031 0.000 2.007 106 E HA -0.199 4.151 4.350 0.000 0.000 0.194 106 E C 2.128 178.740 176.600 0.019 0.000 0.999 106 E CA 1.466 57.878 56.400 0.020 0.000 0.811 106 E CB 0.092 29.799 29.700 0.012 0.000 0.762 106 E HN 0.170 nan 8.360 nan 0.000 0.450 107 K N -0.113 120.300 120.400 0.022 0.000 2.288 107 K HA -0.059 4.261 4.320 0.000 0.000 0.201 107 K C 0.363 176.974 176.600 0.018 0.000 1.048 107 K CA 0.717 57.015 56.287 0.019 0.000 0.956 107 K CB 0.165 32.678 32.500 0.022 0.000 0.746 107 K HN 0.210 nan 8.250 nan 0.000 0.461 108 Q N -0.093 119.722 119.800 0.024 0.000 2.468 108 Q HA -0.155 4.185 4.340 0.000 0.000 0.256 108 Q C -0.355 175.650 176.000 0.009 0.000 0.984 108 Q CA 1.273 57.086 55.803 0.017 0.000 1.110 108 Q CB -2.175 26.570 28.738 0.011 0.000 1.527 108 Q HN 0.535 nan 8.270 nan 0.000 0.535 109 S N -3.409 112.300 115.700 0.016 0.000 2.615 109 S HA 0.569 5.039 4.470 0.000 0.000 0.269 109 S C 0.803 175.415 174.600 0.020 0.000 1.161 109 S CA -0.112 58.092 58.200 0.006 0.000 0.817 109 S CB 1.582 64.784 63.200 0.002 0.000 1.131 109 S HN 0.216 nan 8.310 nan 0.000 0.467 110 S N -0.585 115.118 115.700 0.005 0.000 2.453 110 S HA -0.036 4.434 4.470 0.000 0.000 0.231 110 S C 0.446 175.068 174.600 0.037 0.000 1.005 110 S CA 1.193 59.401 58.200 0.014 0.000 0.949 110 S CB -0.865 62.323 63.200 -0.021 0.000 0.774 110 S HN 0.820 nan 8.310 nan 0.000 0.510 111 D N 2.079 122.492 120.400 0.021 0.000 2.540 111 D HA 0.233 4.873 4.640 0.000 0.000 0.237 111 D C 0.286 176.599 176.300 0.023 0.000 1.181 111 D CA -0.123 53.888 54.000 0.018 0.000 1.119 111 D CB -0.512 40.292 40.800 0.007 0.000 1.119 111 D HN 0.655 nan 8.370 nan 0.000 0.498 112 I N -1.860 118.731 120.570 0.035 0.000 2.793 112 I HA 0.509 4.679 4.170 0.000 0.000 0.313 112 I C -0.349 175.767 176.117 -0.003 0.000 0.998 112 I CA -1.016 60.295 61.300 0.018 0.000 1.140 112 I CB 1.472 39.484 38.000 0.020 0.000 1.327 112 I HN -0.174 nan 8.210 nan 0.000 0.491 113 D N 3.807 124.194 120.400 -0.021 0.000 2.264 113 D HA 0.269 4.909 4.640 0.000 0.000 0.250 113 D C 0.145 176.418 176.300 -0.045 0.000 1.113 113 D CA -0.172 53.812 54.000 -0.027 0.000 0.871 113 D CB 2.009 42.794 40.800 -0.024 0.000 1.167 113 D HN 0.560 nan 8.370 nan 0.000 0.447 114 V N 0.416 120.305 119.914 -0.042 0.000 2.901 114 V HA 0.142 4.262 4.120 0.000 0.000 0.307 114 V C 0.389 176.441 176.094 -0.069 0.000 1.084 114 V CA -0.251 62.013 62.300 -0.059 0.000 1.184 114 V CB 0.120 31.914 31.823 -0.048 0.000 0.941 114 V HN 0.330 nan 8.190 nan 0.000 0.493 115 I N 3.788 124.300 120.570 -0.097 0.000 2.312 115 I HA 0.286 4.456 4.170 0.000 0.000 0.290 115 I C 0.719 176.781 176.117 -0.091 0.000 1.008 115 I CA -0.284 60.963 61.300 -0.087 0.000 1.226 115 I CB 1.218 39.162 38.000 -0.093 0.000 1.371 115 I HN 0.739 nan 8.210 nan 0.000 0.468 116 T N 4.597 119.115 114.554 -0.060 0.000 2.940 116 T HA 0.259 4.609 4.350 0.000 0.000 0.309 116 T C 1.254 175.922 174.700 -0.053 0.000 1.056 116 T CA 0.813 62.882 62.100 -0.052 0.000 1.137 116 T CB 1.074 69.922 68.868 -0.033 0.000 0.976 116 T HN 1.087 nan 8.240 nan 0.000 0.547 117 G N 1.484 110.252 108.800 -0.054 0.000 2.284 117 G HA2 -0.113 3.848 3.960 0.000 0.000 0.230 117 G HA3 -0.113 3.848 3.960 0.000 0.000 0.230 117 G C 0.406 175.252 174.900 -0.091 0.000 1.021 117 G CA -0.070 45.002 45.100 -0.047 0.000 0.619 117 G HN 1.330 nan 8.290 nan 0.000 0.510 118 A N 0.387 123.110 122.820 -0.163 0.000 3.105 118 A HA 0.716 5.036 4.320 0.000 0.000 0.297 118 A C 1.311 178.753 177.584 -0.236 0.000 0.977 118 A CA 1.329 53.178 52.037 -0.314 0.000 1.020 118 A CB 0.015 18.605 19.000 -0.683 0.000 1.098 118 A HN 0.463 nan 8.150 nan 0.000 0.497 119 T N -0.259 114.216 114.554 -0.131 0.000 2.674 119 T HA -0.168 4.182 4.350 0.000 0.000 0.265 119 T C 2.300 176.955 174.700 -0.075 0.000 1.039 119 T CA 2.190 64.238 62.100 -0.086 0.000 1.150 119 T CB -0.138 68.701 68.868 -0.048 0.000 0.864 119 T HN 0.598 nan 8.240 nan 0.000 0.427 120 S N 0.817 116.482 115.700 -0.058 0.000 2.359 120 S HA -0.162 4.308 4.470 0.000 0.000 0.223 120 S C 2.365 176.955 174.600 -0.017 0.000 1.039 120 S CA 1.921 60.110 58.200 -0.017 0.000 1.042 120 S CB -0.629 62.582 63.200 0.017 0.000 0.915 120 S HN 0.423 nan 8.310 nan 0.000 0.439 121 S N 0.723 116.372 115.700 -0.085 0.000 2.402 121 S HA 0.003 4.473 4.470 0.000 0.000 0.229 121 S C 2.125 176.714 174.600 -0.020 0.000 1.021 121 S CA 1.129 59.309 58.200 -0.033 0.000 0.974 121 S CB -0.369 62.703 63.200 -0.214 0.000 0.800 121 S HN 0.590 nan 8.310 nan 0.000 0.484 122 S N 1.847 117.471 115.700 -0.125 0.000 2.383 122 S HA -0.021 4.449 4.470 0.000 0.000 0.227 122 S C 1.550 176.154 174.600 0.006 0.000 1.026 122 S CA 0.949 59.094 58.200 -0.091 0.000 0.981 122 S CB -0.335 62.786 63.200 -0.131 0.000 0.818 122 S HN 0.573 nan 8.310 nan 0.000 0.472 123 N N 0.814 119.518 118.700 0.007 0.000 2.354 123 N HA -0.030 4.710 4.740 0.000 0.000 0.179 123 N C 1.856 177.395 175.510 0.047 0.000 1.021 123 N CA 0.428 53.494 53.050 0.026 0.000 0.887 123 N CB -0.039 38.455 38.487 0.011 0.000 0.974 123 N HN 0.436 nan 8.380 nan 0.000 0.437 124 Q N 0.336 120.180 119.800 0.073 0.000 2.124 124 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 124 Q C 1.717 177.766 176.000 0.082 0.000 0.977 124 Q CA 1.189 57.052 55.803 0.100 0.000 0.850 124 Q CB -0.107 28.733 28.738 0.169 0.000 0.901 124 Q HN 0.412 nan 8.270 nan 0.000 0.429 125 F N 1.115 120.983 119.950 -0.136 0.000 2.084 125 F HA -0.104 4.423 4.527 0.000 0.000 0.296 125 F C 1.922 177.605 175.800 -0.194 0.000 1.111 125 F CA 1.638 59.423 58.000 -0.359 0.000 1.224 125 F CB 0.048 38.694 39.000 -0.589 0.000 0.991 125 F HN -0.057 nan 8.300 nan 0.000 0.471 126 K N 0.243 120.716 120.400 0.122 0.000 2.152 126 K HA -0.182 4.138 4.320 0.000 0.000 0.206 126 K C 2.013 178.577 176.600 -0.060 0.000 1.048 126 K CA 1.512 57.828 56.287 0.047 0.000 0.933 126 K CB -0.141 32.405 32.500 0.076 0.000 0.721 126 K HN 0.272 nan 8.250 nan 0.000 0.447 127 K N 0.557 120.926 120.400 -0.051 0.000 2.103 127 K HA -0.034 4.286 4.320 0.000 0.000 0.204 127 K C 2.037 178.587 176.600 -0.083 0.000 1.052 127 K CA 0.883 57.141 56.287 -0.048 0.000 0.945 127 K CB -0.004 32.487 32.500 -0.015 0.000 0.722 127 K HN 0.132 nan 8.250 nan 0.000 0.443 128 L N 0.358 121.499 121.223 -0.137 0.000 2.109 128 L HA -0.100 4.240 4.340 0.000 0.000 0.207 128 L C 2.600 179.344 176.870 -0.211 0.000 1.086 128 L CA 0.866 55.616 54.840 -0.150 0.000 0.760 128 L CB -0.619 41.347 42.059 -0.156 0.000 0.910 128 L HN 0.124 nan 8.230 nan 0.000 0.437 129 A N 0.442 123.061 122.820 -0.336 0.000 1.883 129 A HA -0.233 4.087 4.320 0.000 0.000 0.217 129 A C 2.163 179.657 177.584 -0.150 0.000 1.186 129 A CA 1.783 53.646 52.037 -0.290 0.000 0.624 129 A CB -0.492 18.324 19.000 -0.306 0.000 0.822 129 A HN 0.465 nan 8.150 nan 0.000 0.444 130 E N -0.827 119.305 120.200 -0.113 0.000 2.160 130 E HA -0.227 4.123 4.350 0.000 0.000 0.195 130 E C 2.021 178.578 176.600 -0.072 0.000 0.991 130 E CA 1.456 57.812 56.400 -0.074 0.000 0.810 130 E CB -0.080 29.588 29.700 -0.052 0.000 0.742 130 E HN 0.488 nan 8.360 nan 0.000 0.466 131 K N 0.649 121.005 120.400 -0.073 0.000 2.137 131 K HA -0.015 4.305 4.320 0.000 0.000 0.202 131 K C 1.841 178.405 176.600 -0.060 0.000 1.052 131 K CA 0.383 56.637 56.287 -0.054 0.000 0.961 131 K CB -0.171 32.307 32.500 -0.037 0.000 0.741 131 K HN -0.026 nan 8.250 nan 0.000 0.452 132 V N 0.467 120.337 119.914 -0.074 0.000 2.591 132 V HA -0.048 4.072 4.120 0.000 0.000 0.249 132 V C 1.847 177.856 176.094 -0.140 0.000 1.053 132 V CA 1.128 63.388 62.300 -0.067 0.000 1.068 132 V CB -0.135 31.663 31.823 -0.041 0.000 0.689 132 V HN 0.289 nan 8.190 nan 0.000 0.462 133 L N -0.189 120.954 121.223 -0.134 0.000 2.141 133 L HA -0.149 4.191 4.340 0.000 0.000 0.209 133 L C 2.510 179.280 176.870 -0.167 0.000 1.094 133 L CA 1.844 56.591 54.840 -0.155 0.000 0.763 133 L CB -0.497 41.500 42.059 -0.103 0.000 0.908 133 L HN 0.307 nan 8.230 nan 0.000 0.437 134 K N 0.150 120.476 120.400 -0.124 0.000 2.097 134 K HA -0.152 4.168 4.320 0.000 0.000 0.205 134 K C 1.820 178.345 176.600 -0.125 0.000 1.050 134 K CA 1.275 57.501 56.287 -0.102 0.000 0.938 134 K CB 0.127 32.588 32.500 -0.064 0.000 0.718 134 K HN 0.254 nan 8.250 nan 0.000 0.442 135 N N 0.941 119.556 118.700 -0.142 0.000 2.188 135 N HA -0.111 4.629 4.740 0.000 0.000 0.184 135 N C 1.621 176.904 175.510 -0.378 0.000 1.018 135 N CA 1.268 54.241 53.050 -0.128 0.000 0.858 135 N CB -0.432 38.052 38.487 -0.005 0.000 0.989 135 N HN 0.270 nan 8.380 nan 0.000 0.426 136 A N 1.286 123.684 122.820 -0.704 0.000 1.908 136 A HA -0.170 4.150 4.320 0.000 0.000 0.218 136 A C 2.055 179.370 177.584 -0.447 0.000 1.181 136 A CA 1.547 52.936 52.037 -1.079 0.000 0.627 136 A CB -0.575 17.998 19.000 -0.710 0.000 0.818 136 A HN 0.343 nan 8.150 nan 0.000 0.445 137 E N -0.622 119.427 120.200 -0.252 0.000 2.204 137 E HA -0.136 4.214 4.350 0.000 0.000 0.194 137 E C 1.668 178.222 176.600 -0.077 0.000 0.989 137 E CA 1.087 57.411 56.400 -0.127 0.000 0.824 137 E CB -0.046 29.599 29.700 -0.091 0.000 0.756 137 E HN 0.747 nan 8.360 nan 0.000 0.477 138 E N -0.648 119.507 120.200 -0.076 0.000 2.447 138 E HA 0.072 4.422 4.350 0.000 0.000 0.195 138 E C 0.688 177.309 176.600 0.035 0.000 1.028 138 E CA 0.266 56.657 56.400 -0.015 0.000 0.876 138 E CB 0.706 30.402 29.700 -0.008 0.000 0.885 138 E HN 0.262 nan 8.360 nan 0.000 0.500 139 G N 3.100 111.942 108.800 0.070 0.000 2.272 139 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 139 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 139 G C 0.007 175.048 174.900 0.234 0.000 1.067 139 G CA 0.538 45.770 45.100 0.219 0.000 0.902 139 G HN 0.164 nan 8.290 nan 0.000 0.500 140 K N 0.766 121.333 120.400 0.278 0.000 2.357 140 K HA 0.438 4.758 4.320 0.000 0.000 0.251 140 K C 1.842 178.594 176.600 0.253 0.000 1.069 140 K CA 0.123 56.524 56.287 0.190 0.000 0.994 140 K CB 0.034 32.600 32.500 0.111 0.000 1.411 140 K HN 0.238 nan 8.250 nan 0.000 0.450 141 T N 0.078 114.701 114.554 0.114 0.000 2.777 141 T HA -0.151 4.199 4.350 0.000 0.000 0.266 141 T C 0.676 175.378 174.700 0.004 0.000 1.040 141 T CA 0.522 62.604 62.100 -0.030 0.000 1.141 141 T CB -0.329 68.471 68.868 -0.113 0.000 0.868 141 T HN 0.661 nan 8.240 nan 0.000 0.444 142 E N 2.801 123.016 120.200 0.024 0.000 2.481 142 E HA 0.216 4.566 4.350 0.000 0.000 0.263 142 E C -0.049 176.574 176.600 0.038 0.000 0.992 142 E CA -0.070 56.342 56.400 0.021 0.000 0.938 142 E CB 0.366 30.079 29.700 0.021 0.000 0.933 142 E HN 0.445 nan 8.360 nan 0.000 0.453 143 A N 3.654 126.491 122.820 0.028 0.000 2.477 143 A HA 0.342 4.662 4.320 0.000 0.000 0.246 143 A C 0.452 178.061 177.584 0.042 0.000 1.078 143 A CA 0.305 52.365 52.037 0.039 0.000 0.770 143 A CB -0.018 19.000 19.000 0.031 0.000 1.011 143 A HN 0.773 nan 8.150 nan 0.000 0.494 144 T N 0.235 114.818 114.554 0.049 0.000 2.916 144 T HA 0.709 5.059 4.350 0.000 0.000 0.292 144 T C -0.448 174.277 174.700 0.042 0.000 1.055 144 T CA -0.749 61.376 62.100 0.042 0.000 1.009 144 T CB 0.998 69.889 68.868 0.040 0.000 1.118 144 T HN 0.427 nan 8.240 nan 0.000 0.497 145 L N 1.430 122.673 121.223 0.034 0.000 2.325 145 L HA 0.741 5.081 4.340 0.000 0.000 0.278 145 L C -0.718 176.167 176.870 0.026 0.000 1.023 145 L CA -1.206 53.654 54.840 0.034 0.000 0.811 145 L CB 2.072 44.150 42.059 0.032 0.000 1.249 145 L HN 0.521 nan 8.230 nan 0.000 0.431 146 V N 0.541 120.470 119.914 0.026 0.000 2.555 146 V HA 0.360 4.480 4.120 0.000 0.000 0.302 146 V C -0.745 175.359 176.094 0.017 0.000 1.038 146 V CA -0.694 61.617 62.300 0.017 0.000 0.887 146 V CB 1.962 33.793 31.823 0.014 0.000 0.991 146 V HN 0.585 nan 8.190 nan 0.000 0.434 147 D N 2.773 123.181 120.400 0.012 0.000 2.280 147 D HA 0.450 5.090 4.640 0.000 0.000 0.236 147 D C 0.489 176.796 176.300 0.011 0.000 1.082 147 D CA -0.141 53.866 54.000 0.012 0.000 0.834 147 D CB 1.773 42.578 40.800 0.009 0.000 1.100 147 D HN 0.415 nan 8.370 nan 0.000 0.486 148 L N 1.969 123.200 121.223 0.014 0.000 2.357 148 L HA 0.133 4.473 4.340 0.000 0.000 0.211 148 L C 1.395 178.274 176.870 0.014 0.000 1.075 148 L CA 0.061 54.911 54.840 0.017 0.000 0.830 148 L CB 0.023 42.098 42.059 0.027 0.000 0.996 148 L HN 0.349 nan 8.230 nan 0.000 0.467 149 E N 0.000 120.207 120.200 0.012 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.405 56.400 0.008 0.000 0.976 149 E CB 0.000 29.703 29.700 0.005 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440