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 3io0_1_A DATA FIRST_RESID 76 DATA SEQUENCE PTMTEFVGTA GGDTVGLVIA NVDSLLHKHL GLDNTCRSIG IISARVGAPA DATA SEQUENCE QMMAADEAVK GTNTEVATIE LPRDTKGGAG HGIFIVLKAA DVSDARRAVE DATA SEQUENCE IALKQTDKYL GNVYLCDAGH LEVQYTARAS LIFEKAFGAP SGQAFGIMHA DATA SEQUENCE APAGVGMIVA DTALKTADVK LITYGSPTNG VLSYTNEILI TISGDSGAVL DATA SEQUENCE QSLTAARKAG LSILRSMGQD PVSMSKPTF 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 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P C 0.000 177.278 177.300 -0.037 0.000 1.155 76 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 76 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 77 T N 0.703 115.242 114.554 -0.025 0.000 2.788 77 T HA 0.479 4.829 4.350 0.000 0.000 0.296 77 T C 0.233 174.941 174.700 0.013 0.000 1.009 77 T CA -0.320 61.758 62.100 -0.036 0.000 0.949 77 T CB 0.249 69.103 68.868 -0.023 0.000 0.946 77 T HN 0.342 nan 8.240 nan 0.000 0.453 78 M N 2.525 122.131 119.600 0.011 0.000 2.245 78 M HA -0.008 4.472 4.480 0.000 0.000 0.335 78 M C 2.020 178.379 176.300 0.099 0.000 1.155 78 M CA 0.595 55.925 55.300 0.050 0.000 1.055 78 M CB 0.728 33.358 32.600 0.051 0.000 1.670 78 M HN 0.764 nan 8.290 nan 0.000 0.447 79 T N 1.264 115.863 114.554 0.074 0.000 2.915 79 T HA -0.099 4.251 4.350 0.000 0.000 0.269 79 T C 1.114 175.864 174.700 0.084 0.000 1.071 79 T CA 1.883 64.026 62.100 0.073 0.000 1.132 79 T CB -0.038 68.857 68.868 0.045 0.000 0.878 79 T HN 0.791 nan 8.240 nan 0.000 0.479 80 E N 0.107 120.361 120.200 0.090 0.000 2.333 80 E HA 0.140 4.490 4.350 0.000 0.000 0.198 80 E C 0.343 177.014 176.600 0.119 0.000 1.007 80 E CA 0.167 56.618 56.400 0.085 0.000 0.845 80 E CB -0.286 29.463 29.700 0.081 0.000 0.766 80 E HN 0.650 nan 8.360 nan 0.000 0.507 81 F N -0.631 119.325 119.950 0.010 0.000 2.450 81 F HA 0.121 4.649 4.527 0.000 0.000 0.339 81 F C 0.954 176.759 175.800 0.008 0.000 1.146 81 F CA -0.141 57.865 58.000 0.010 0.000 1.267 81 F CB 0.855 39.861 39.000 0.010 0.000 1.178 81 F HN -0.260 nan 8.300 nan 0.000 0.585 82 V N 2.008 121.320 119.914 -1.003 0.000 3.332 82 V HA 0.486 4.606 4.120 0.000 0.000 0.263 82 V C 0.506 176.128 176.094 -0.788 0.000 1.562 82 V CA 0.161 62.073 62.300 -0.646 0.000 1.040 82 V CB -0.226 31.404 31.823 -0.322 0.000 0.857 82 V HN 1.336 nan 8.190 nan 0.000 0.428 83 G N 0.161 108.120 108.800 -1.401 0.000 2.408 83 G HA2 0.361 4.321 3.960 0.000 0.000 0.682 83 G HA3 0.361 4.321 3.960 0.000 0.000 0.682 83 G C -0.416 174.264 174.900 -0.367 0.000 1.303 83 G CA 0.140 44.931 45.100 -0.515 0.000 0.966 83 G HN 0.803 nan 8.290 nan 0.000 0.560 84 T N -1.376 113.117 114.554 -0.101 0.000 3.350 84 T HA 0.577 4.927 4.350 0.000 0.000 0.341 84 T C -0.006 174.702 174.700 0.012 0.000 0.696 84 T CA 0.693 62.805 62.100 0.020 0.000 1.508 84 T CB -1.285 67.657 68.868 0.124 0.000 1.484 84 T HN 2.565 nan 8.240 nan 0.000 0.501 85 A N 2.320 125.155 122.820 0.025 0.000 2.529 85 A HA 1.031 5.351 4.320 0.000 0.000 0.296 85 A C 0.555 178.160 177.584 0.034 0.000 1.205 85 A CA -0.171 51.881 52.037 0.025 0.000 0.671 85 A CB 0.563 19.576 19.000 0.022 0.000 1.301 85 A HN 1.524 nan 8.150 nan 0.000 0.450 86 G N -1.027 107.792 108.800 0.032 0.000 2.716 86 G HA2 0.554 4.514 3.960 0.000 0.000 0.251 86 G HA3 0.554 4.514 3.960 0.000 0.000 0.251 86 G C 1.025 175.949 174.900 0.039 0.000 1.224 86 G CA 0.879 45.998 45.100 0.032 0.000 0.891 86 G HN 2.485 nan 8.290 nan 0.000 0.561 87 G N -0.295 108.526 108.800 0.036 0.000 2.641 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 87 G C -0.350 174.575 174.900 0.041 0.000 1.315 87 G CA 0.271 45.394 45.100 0.039 0.000 0.907 87 G HN 0.768 nan 8.290 nan 0.000 0.572 88 D N 0.932 121.358 120.400 0.045 0.000 2.540 88 D HA 0.487 5.127 4.640 0.000 0.000 0.251 88 D C 0.585 176.919 176.300 0.056 0.000 1.159 88 D CA 0.673 54.702 54.000 0.049 0.000 0.974 88 D CB 0.734 41.562 40.800 0.046 0.000 0.996 88 D HN 0.637 nan 8.370 nan 0.000 0.512 89 T N -0.579 114.007 114.554 0.053 0.000 2.829 89 T HA 0.540 4.890 4.350 0.000 0.000 0.282 89 T C -0.020 174.707 174.700 0.045 0.000 0.990 89 T CA -0.543 61.587 62.100 0.050 0.000 1.028 89 T CB 0.943 69.837 68.868 0.042 0.000 0.951 89 T HN -0.015 nan 8.240 nan 0.000 0.460 90 V N 2.386 122.326 119.914 0.044 0.000 2.715 90 V HA 0.918 5.038 4.120 0.000 0.000 0.310 90 V C 0.732 176.801 176.094 -0.042 0.000 1.054 90 V CA -1.086 61.222 62.300 0.015 0.000 0.928 90 V CB 1.585 33.452 31.823 0.074 0.000 1.007 90 V HN 1.117 nan 8.190 nan 0.000 0.437 91 G N 2.646 111.360 108.800 -0.142 0.000 2.368 91 G HA2 0.718 4.678 3.960 0.000 0.000 0.320 91 G HA3 0.718 4.678 3.960 0.000 0.000 0.320 91 G C -1.113 173.675 174.900 -0.187 0.000 1.158 91 G CA -0.554 44.452 45.100 -0.156 0.000 0.912 91 G HN 0.659 nan 8.290 nan 0.000 0.456 92 L N 1.451 122.616 121.223 -0.097 0.000 2.350 92 L HA 0.719 5.059 4.340 0.000 0.000 0.260 92 L C -0.695 176.150 176.870 -0.043 0.000 1.015 92 L CA -1.229 53.580 54.840 -0.051 0.000 0.821 92 L CB 2.687 44.760 42.059 0.023 0.000 1.370 92 L HN 0.246 nan 8.230 nan 0.000 0.416 93 V N 2.393 122.296 119.914 -0.019 0.000 2.686 93 V HA 0.500 4.620 4.120 0.000 0.000 0.306 93 V C -0.644 175.455 176.094 0.008 0.000 1.065 93 V CA -0.304 61.986 62.300 -0.017 0.000 0.894 93 V CB 2.466 34.273 31.823 -0.025 0.000 1.004 93 V HN 0.476 nan 8.190 nan 0.000 0.424 94 I N 3.411 123.986 120.570 0.008 0.000 2.406 94 I HA 0.473 4.643 4.170 0.000 0.000 0.290 94 I C 1.178 177.304 176.117 0.015 0.000 0.999 94 I CA -0.438 60.875 61.300 0.022 0.000 1.124 94 I CB 2.076 40.097 38.000 0.035 0.000 1.289 94 I HN 0.737 nan 8.210 nan 0.000 0.441 95 A N 5.044 127.876 122.820 0.019 0.000 1.873 95 A HA -0.051 4.269 4.320 0.000 0.000 0.215 95 A C 0.845 178.441 177.584 0.021 0.000 1.186 95 A CA 1.424 53.470 52.037 0.015 0.000 0.616 95 A CB -0.268 18.742 19.000 0.017 0.000 0.823 95 A HN 0.796 nan 8.150 nan 0.000 0.442 96 N N -0.791 117.930 118.700 0.036 0.000 2.707 96 N HA 0.391 5.131 4.740 0.000 0.000 0.249 96 N C -1.330 174.236 175.510 0.093 0.000 1.299 96 N CA -0.293 52.791 53.050 0.057 0.000 0.769 96 N CB 1.749 40.265 38.487 0.049 0.000 1.236 96 N HN 0.052 nan 8.380 nan 0.000 0.524 97 V N 1.098 121.085 119.914 0.122 0.000 2.617 97 V HA -0.069 4.051 4.120 0.000 0.000 0.304 97 V C 0.903 177.128 176.094 0.219 0.000 1.040 97 V CA 0.082 62.478 62.300 0.161 0.000 1.149 97 V CB 0.395 32.312 31.823 0.157 0.000 0.914 97 V HN 0.590 nan 8.190 nan 0.000 0.487 98 D N 3.664 124.124 120.400 0.100 0.000 2.525 98 D HA -0.068 4.572 4.640 0.000 0.000 0.235 98 D C 1.412 177.620 176.300 -0.154 0.000 1.137 98 D CA 0.722 54.721 54.000 -0.001 0.000 0.868 98 D CB 1.100 41.900 40.800 0.001 0.000 1.180 98 D HN 0.789 nan 8.370 nan 0.000 0.465 99 S N 3.568 119.019 115.700 -0.416 0.000 2.442 99 S HA -0.164 4.306 4.470 0.000 0.000 0.236 99 S C 2.157 176.505 174.600 -0.420 0.000 1.007 99 S CA 0.426 58.056 58.200 -0.950 0.000 0.965 99 S CB -0.221 62.622 63.200 -0.596 0.000 0.773 99 S HN 0.626 nan 8.310 nan 0.000 0.504 100 L N 0.188 121.313 121.223 -0.163 0.000 2.265 100 L HA 0.087 4.427 4.340 0.000 0.000 0.215 100 L C 2.079 179.006 176.870 0.094 0.000 1.117 100 L CA 0.899 55.724 54.840 -0.025 0.000 0.782 100 L CB -0.389 41.671 42.059 0.002 0.000 0.914 100 L HN 0.359 nan 8.230 nan 0.000 0.441 101 L N -2.088 119.206 121.223 0.118 0.000 2.585 101 L HA 0.003 4.343 4.340 0.000 0.000 0.226 101 L C 2.170 179.213 176.870 0.289 0.000 1.113 101 L CA 0.014 55.001 54.840 0.244 0.000 0.876 101 L CB -0.376 41.793 42.059 0.184 0.000 1.072 101 L HN 0.298 nan 8.230 nan 0.000 0.468 102 H N 0.369 119.473 119.070 0.057 0.000 2.321 102 H HA -0.225 4.331 4.556 0.000 0.000 0.300 102 H C 2.155 177.472 175.328 -0.018 0.000 1.087 102 H CA 1.406 57.465 56.048 0.017 0.000 1.319 102 H CB 0.292 30.054 29.762 -0.001 0.000 1.379 102 H HN 0.212 nan 8.280 nan 0.000 0.501 103 K N 0.471 120.904 120.400 0.056 0.000 2.113 103 K HA -0.206 4.114 4.320 0.000 0.000 0.208 103 K C 1.776 178.271 176.600 -0.176 0.000 1.047 103 K CA 1.657 57.869 56.287 -0.126 0.000 0.928 103 K CB -0.008 32.325 32.500 -0.278 0.000 0.716 103 K HN 0.462 nan 8.250 nan 0.000 0.446 104 H N -0.307 118.796 119.070 0.054 0.000 2.448 104 H HA 0.100 4.656 4.556 0.000 0.000 0.292 104 H C 0.854 176.205 175.328 0.039 0.000 1.035 104 H CA 0.697 56.771 56.048 0.042 0.000 1.349 104 H CB 0.099 29.888 29.762 0.045 0.000 1.425 104 H HN 0.125 nan 8.280 nan 0.000 0.539 105 L N -0.885 120.427 121.223 0.149 0.000 2.440 105 L HA 0.322 4.662 4.340 0.000 0.000 0.262 105 L C 1.834 178.710 176.870 0.011 0.000 1.072 105 L CA -0.309 54.572 54.840 0.068 0.000 0.798 105 L CB 0.560 42.651 42.059 0.053 0.000 1.307 105 L HN 0.016 nan 8.230 nan 0.000 0.475 106 G N 0.458 109.241 108.800 -0.028 0.000 2.916 106 G HA2 0.094 4.054 3.960 0.000 0.000 0.205 106 G HA3 0.094 4.054 3.960 0.000 0.000 0.205 106 G C 0.433 175.290 174.900 -0.072 0.000 1.163 106 G CA -0.046 45.025 45.100 -0.048 0.000 0.821 106 G HN 0.215 nan 8.290 nan 0.000 0.515 107 L N 0.385 121.550 121.223 -0.097 0.000 2.439 107 L HA 0.540 4.880 4.340 0.000 0.000 0.261 107 L C 0.140 176.886 176.870 -0.207 0.000 1.153 107 L CA -0.807 53.900 54.840 -0.221 0.000 0.808 107 L CB 1.280 43.082 42.059 -0.428 0.000 1.126 107 L HN 0.315 nan 8.230 nan 0.000 0.460 108 D N -1.835 118.419 120.400 -0.243 0.000 2.752 108 D HA 0.111 4.751 4.640 0.000 0.000 0.313 108 D C 0.005 176.253 176.300 -0.088 0.000 1.225 108 D CA -0.739 53.208 54.000 -0.089 0.000 0.976 108 D CB 0.723 41.504 40.800 -0.032 0.000 1.443 108 D HN 0.295 nan 8.370 nan 0.000 0.515 109 N N -1.424 117.303 118.700 0.045 0.000 2.331 109 N HA -0.115 4.625 4.740 0.000 0.000 0.180 109 N C 1.304 176.825 175.510 0.019 0.000 1.019 109 N CA 1.553 54.650 53.050 0.078 0.000 0.881 109 N CB 0.047 38.589 38.487 0.092 0.000 0.972 109 N HN 0.640 nan 8.380 nan 0.000 0.435 110 T N -2.814 111.735 114.554 -0.008 0.000 3.118 110 T HA 0.030 4.380 4.350 0.000 0.000 0.260 110 T C 0.859 175.537 174.700 -0.036 0.000 1.139 110 T CA -0.087 62.003 62.100 -0.017 0.000 1.085 110 T CB -0.447 68.410 68.868 -0.018 0.000 0.934 110 T HN 0.164 nan 8.240 nan 0.000 0.518 111 C N 2.256 121.517 119.300 -0.065 0.000 3.296 111 C HA 0.663 5.123 4.460 0.000 0.000 0.317 111 C C 0.029 174.927 174.990 -0.153 0.000 1.040 111 C CA -0.867 58.097 59.018 -0.090 0.000 1.352 111 C CB -0.822 26.866 27.740 -0.087 0.000 1.797 111 C HN 0.640 nan 8.230 nan 0.000 0.552 112 R N 2.199 122.627 120.500 -0.120 0.000 2.642 112 R HA 0.318 4.658 4.340 0.000 0.000 0.435 112 R C 0.077 176.340 176.300 -0.062 0.000 1.046 112 R CA -0.005 56.002 56.100 -0.155 0.000 1.103 112 R CB 0.111 30.364 30.300 -0.079 0.000 1.425 112 R HN 0.559 nan 8.270 nan 0.000 0.586 113 S N -0.053 115.612 115.700 -0.058 0.000 2.537 113 S HA 0.706 5.176 4.470 0.000 0.000 0.301 113 S C -0.273 174.298 174.600 -0.049 0.000 1.092 113 S CA -0.758 57.421 58.200 -0.035 0.000 1.048 113 S CB 1.785 64.970 63.200 -0.025 0.000 1.053 113 S HN -0.004 nan 8.310 nan 0.000 0.501 114 I N 1.482 122.029 120.570 -0.037 0.000 2.608 114 I HA 0.681 4.851 4.170 0.000 0.000 0.295 114 I C 0.429 176.514 176.117 -0.054 0.000 1.049 114 I CA -0.683 60.588 61.300 -0.049 0.000 1.063 114 I CB 1.609 39.593 38.000 -0.028 0.000 1.248 114 I HN 1.039 nan 8.210 nan 0.000 0.424 115 G N 6.467 115.219 108.800 -0.080 0.000 2.530 115 G HA2 0.768 4.728 3.960 0.000 0.000 0.316 115 G HA3 0.768 4.728 3.960 0.000 0.000 0.316 115 G C -1.106 173.721 174.900 -0.120 0.000 1.298 115 G CA -0.309 44.739 45.100 -0.087 0.000 0.948 115 G HN 0.396 nan 8.290 nan 0.000 0.486 116 I N 2.596 123.104 120.570 -0.104 0.000 2.465 116 I HA 0.391 4.561 4.170 0.000 0.000 0.291 116 I C -0.715 175.340 176.117 -0.104 0.000 1.014 116 I CA -0.904 60.317 61.300 -0.131 0.000 1.093 116 I CB 2.268 40.242 38.000 -0.044 0.000 1.267 116 I HN 0.112 nan 8.210 nan 0.000 0.431 117 I N 4.510 125.000 120.570 -0.134 0.000 2.382 117 I HA 0.375 4.545 4.170 0.000 0.000 0.286 117 I C -0.192 175.914 176.117 -0.018 0.000 1.002 117 I CA -0.206 61.052 61.300 -0.070 0.000 1.135 117 I CB 1.375 39.329 38.000 -0.077 0.000 1.288 117 I HN 0.457 nan 8.210 nan 0.000 0.448 118 S N 4.810 120.546 115.700 0.061 0.000 2.557 118 S HA 0.929 5.399 4.470 0.000 0.000 0.291 118 S C -0.855 173.806 174.600 0.103 0.000 1.116 118 S CA -0.304 57.988 58.200 0.153 0.000 0.992 118 S CB 1.693 65.037 63.200 0.239 0.000 1.028 118 S HN 0.807 nan 8.310 nan 0.000 0.484 119 A N 3.937 126.818 122.820 0.102 0.000 2.572 119 A HA 0.707 5.027 4.320 0.000 0.000 0.295 119 A C 0.370 177.996 177.584 0.071 0.000 1.072 119 A CA -0.654 51.429 52.037 0.076 0.000 0.691 119 A CB 1.187 20.227 19.000 0.066 0.000 1.291 119 A HN 0.700 nan 8.150 nan 0.000 0.404 120 R N -0.030 120.504 120.500 0.057 0.000 2.100 120 R HA 0.121 4.461 4.340 0.000 0.000 0.220 120 R C 0.044 176.372 176.300 0.047 0.000 1.091 120 R CA 1.087 57.216 56.100 0.048 0.000 0.986 120 R CB -0.252 30.071 30.300 0.039 0.000 0.888 120 R HN 0.453 nan 8.270 nan 0.000 0.444 121 V N 0.737 120.679 119.914 0.046 0.000 2.378 121 V HA 0.618 4.738 4.120 0.000 0.000 0.288 121 V C 0.326 176.448 176.094 0.047 0.000 1.016 121 V CA -0.124 62.198 62.300 0.037 0.000 0.840 121 V CB 1.029 32.867 31.823 0.026 0.000 0.994 121 V HN 0.695 nan 8.190 nan 0.000 0.431 122 G N 4.038 112.868 108.800 0.050 0.000 2.661 122 G HA2 0.396 4.356 3.960 0.000 0.000 0.685 122 G HA3 0.396 4.356 3.960 0.000 0.000 0.685 122 G C 0.044 175.012 174.900 0.113 0.000 1.298 122 G CA -0.068 45.079 45.100 0.079 0.000 0.855 122 G HN 1.585 nan 8.290 nan 0.000 0.560 123 A N -1.357 121.551 122.820 0.146 0.000 1.535 123 A HA 0.641 4.961 4.320 0.000 0.000 0.215 123 A C -0.612 177.076 177.584 0.173 0.000 1.813 123 A CA 1.662 53.779 52.037 0.133 0.000 1.373 123 A CB -0.618 18.445 19.000 0.104 0.000 1.304 123 A HN 0.617 nan 8.150 nan 0.000 0.391 124 P HA -0.083 nan 4.420 nan 0.000 0.216 124 P C 1.748 179.170 177.300 0.203 0.000 1.150 124 P CA 2.400 65.676 63.100 0.293 0.000 0.837 124 P CB -0.064 31.816 31.700 0.300 0.000 0.786 125 A N -0.398 122.524 122.820 0.170 0.000 1.865 125 A HA -0.291 4.029 4.320 0.000 0.000 0.217 125 A C 2.265 179.919 177.584 0.116 0.000 1.191 125 A CA 2.060 54.191 52.037 0.156 0.000 0.623 125 A CB -1.530 17.582 19.000 0.186 0.000 0.826 125 A HN 0.134 nan 8.150 nan 0.000 0.444 126 Q N -0.755 119.108 119.800 0.104 0.000 2.119 126 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 126 Q C 2.187 178.190 176.000 0.005 0.000 0.972 126 Q CA 1.674 57.515 55.803 0.063 0.000 0.847 126 Q CB -0.375 28.391 28.738 0.046 0.000 0.903 126 Q HN 0.724 nan 8.270 nan 0.000 0.433 127 M N -0.848 118.764 119.600 0.020 0.000 2.080 127 M HA -0.197 4.283 4.480 0.000 0.000 0.260 127 M C 1.872 178.094 176.300 -0.130 0.000 1.068 127 M CA 1.132 56.389 55.300 -0.072 0.000 1.109 127 M CB -0.305 32.362 32.600 0.111 0.000 1.342 127 M HN 0.298 nan 8.290 nan 0.000 0.405 128 M N 0.356 119.973 119.600 0.027 0.000 2.073 128 M HA -0.172 4.308 4.480 0.000 0.000 0.258 128 M C 2.543 178.691 176.300 -0.253 0.000 1.070 128 M CA 2.172 57.353 55.300 -0.199 0.000 1.103 128 M CB -1.572 30.441 32.600 -0.978 0.000 1.321 128 M HN 0.367 nan 8.290 nan 0.000 0.405 129 A N -0.151 122.612 122.820 -0.095 0.000 1.908 129 A HA -0.028 4.292 4.320 0.000 0.000 0.218 129 A C 2.377 179.971 177.584 0.017 0.000 1.181 129 A CA 2.297 54.421 52.037 0.145 0.000 0.627 129 A CB -0.925 18.202 19.000 0.212 0.000 0.818 129 A HN 0.524 nan 8.150 nan 0.000 0.445 130 A N -0.623 122.153 122.820 -0.074 0.000 1.968 130 A HA -0.093 4.227 4.320 0.000 0.000 0.217 130 A C 1.806 179.285 177.584 -0.175 0.000 1.169 130 A CA 1.901 53.861 52.037 -0.128 0.000 0.638 130 A CB -0.518 18.380 19.000 -0.170 0.000 0.812 130 A HN 0.505 nan 8.150 nan 0.000 0.446 131 D N -0.518 119.734 120.400 -0.247 0.000 2.117 131 D HA -0.138 4.502 4.640 0.000 0.000 0.198 131 D C 1.906 178.145 176.300 -0.101 0.000 0.982 131 D CA 1.339 55.182 54.000 -0.262 0.000 0.828 131 D CB -0.128 40.433 40.800 -0.399 0.000 0.967 131 D HN 0.572 nan 8.370 nan 0.000 0.464 132 E N -0.540 119.643 120.200 -0.028 0.000 2.118 132 E HA -0.227 4.124 4.350 0.000 0.000 0.195 132 E C 1.931 178.529 176.600 -0.003 0.000 0.992 132 E CA 1.003 57.420 56.400 0.029 0.000 0.804 132 E CB -0.097 29.673 29.700 0.117 0.000 0.741 132 E HN 0.330 nan 8.360 nan 0.000 0.458 133 A N 0.491 123.296 122.820 -0.026 0.000 1.898 133 A HA -0.152 4.168 4.320 0.000 0.000 0.216 133 A C 2.404 179.955 177.584 -0.055 0.000 1.181 133 A CA 1.661 53.675 52.037 -0.039 0.000 0.620 133 A CB -0.770 18.199 19.000 -0.052 0.000 0.819 133 A HN 0.310 nan 8.150 nan 0.000 0.442 134 V N -2.277 117.590 119.914 -0.079 0.000 2.667 134 V HA -0.098 4.022 4.120 0.000 0.000 0.252 134 V C 1.874 177.931 176.094 -0.061 0.000 1.065 134 V CA 2.141 64.392 62.300 -0.082 0.000 1.083 134 V CB -0.751 31.005 31.823 -0.112 0.000 0.692 134 V HN 0.461 nan 8.190 nan 0.000 0.468 135 K N 1.113 121.482 120.400 -0.052 0.000 2.209 135 K HA 0.017 4.337 4.320 0.000 0.000 0.204 135 K C 1.941 178.527 176.600 -0.024 0.000 1.048 135 K CA 1.368 57.635 56.287 -0.034 0.000 0.940 135 K CB -0.400 32.088 32.500 -0.020 0.000 0.729 135 K HN 0.654 nan 8.250 nan 0.000 0.451 136 G N 0.788 109.574 108.800 -0.024 0.000 3.126 136 G HA2 -0.003 3.957 3.960 0.000 0.000 0.224 136 G HA3 -0.003 3.957 3.960 0.000 0.000 0.224 136 G C 0.230 175.116 174.900 -0.024 0.000 1.142 136 G CA 0.162 45.252 45.100 -0.018 0.000 0.759 136 G HN 0.318 nan 8.290 nan 0.000 0.550 137 T N -3.251 111.284 114.554 -0.033 0.000 2.841 137 T HA 0.369 4.719 4.350 0.000 0.000 0.296 137 T C -0.777 173.899 174.700 -0.039 0.000 1.166 137 T CA -0.879 61.200 62.100 -0.035 0.000 1.007 137 T CB 1.881 70.724 68.868 -0.041 0.000 1.253 137 T HN -0.176 nan 8.240 nan 0.000 0.511 138 N N 1.952 120.629 118.700 -0.038 0.000 3.303 138 N HA 0.276 5.016 4.740 0.000 0.000 0.304 138 N C -0.277 175.204 175.510 -0.048 0.000 1.302 138 N CA -0.207 52.819 53.050 -0.040 0.000 1.213 138 N CB -0.648 37.819 38.487 -0.033 0.000 1.481 138 N HN 0.869 nan 8.380 nan 0.000 0.546 139 T N -2.452 112.068 114.554 -0.057 0.000 2.926 139 T HA 0.618 4.968 4.350 0.000 0.000 0.289 139 T C -0.154 174.500 174.700 -0.078 0.000 1.054 139 T CA -0.865 61.193 62.100 -0.069 0.000 1.015 139 T CB 2.369 71.191 68.868 -0.076 0.000 1.167 139 T HN 0.106 nan 8.240 nan 0.000 0.526 140 E N -0.243 119.905 120.200 -0.086 0.000 2.410 140 E HA 0.585 4.935 4.350 0.000 0.000 0.269 140 E C -1.329 175.204 176.600 -0.112 0.000 0.937 140 E CA -1.161 55.183 56.400 -0.093 0.000 0.793 140 E CB 2.656 32.307 29.700 -0.082 0.000 1.314 140 E HN 0.393 nan 8.360 nan 0.000 0.447 141 V N 1.910 121.752 119.914 -0.120 0.000 2.364 141 V HA 0.208 4.328 4.120 0.000 0.000 0.272 141 V C 0.615 176.633 176.094 -0.125 0.000 1.036 141 V CA 0.223 62.439 62.300 -0.141 0.000 0.880 141 V CB 0.771 32.498 31.823 -0.160 0.000 0.991 141 V HN 0.894 nan 8.190 nan 0.000 0.460 142 A N 4.230 126.971 122.820 -0.132 0.000 1.861 142 A HA 0.229 4.549 4.320 0.000 0.000 0.212 142 A C 1.130 178.652 177.584 -0.104 0.000 1.199 142 A CA 1.234 53.206 52.037 -0.108 0.000 0.613 142 A CB 0.207 19.144 19.000 -0.105 0.000 0.846 142 A HN 0.689 nan 8.150 nan 0.000 0.446 143 T N -0.996 113.470 114.554 -0.146 0.000 3.012 143 T HA 0.554 4.904 4.350 0.000 0.000 0.330 143 T C -1.965 172.623 174.700 -0.187 0.000 1.321 143 T CA -0.420 61.605 62.100 -0.125 0.000 1.067 143 T CB 0.742 69.585 68.868 -0.041 0.000 1.235 143 T HN 0.192 nan 8.240 nan 0.000 0.479 144 I N 4.067 124.549 120.570 -0.146 0.000 2.439 144 I HA 0.478 4.648 4.170 0.000 0.000 0.283 144 I C -0.163 175.903 176.117 -0.086 0.000 1.023 144 I CA -0.606 60.599 61.300 -0.159 0.000 1.100 144 I CB 1.725 39.598 38.000 -0.211 0.000 1.238 144 I HN 0.550 nan 8.210 nan 0.000 0.445 145 E N 6.265 126.471 120.200 0.009 0.000 2.288 145 E HA 0.633 4.983 4.350 0.000 0.000 0.268 145 E C -1.440 175.176 176.600 0.027 0.000 0.885 145 E CA -1.057 55.369 56.400 0.044 0.000 0.767 145 E CB 2.967 32.759 29.700 0.154 0.000 1.220 145 E HN 0.204 nan 8.360 nan 0.000 0.427 146 L N 3.272 124.470 121.223 -0.042 0.000 2.401 146 L HA 0.352 4.693 4.340 0.000 0.000 0.263 146 L C -2.289 174.614 176.870 0.054 0.000 1.004 146 L CA -2.227 52.576 54.840 -0.063 0.000 0.881 146 L CB 0.547 42.375 42.059 -0.384 0.000 1.219 146 L HN 0.341 nan 8.230 nan 0.000 0.441 147 P HA 0.257 nan 4.420 nan 0.000 0.282 147 P C -0.253 177.176 177.300 0.214 0.000 1.286 147 P CA -0.447 62.709 63.100 0.093 0.000 0.777 147 P CB 0.522 32.248 31.700 0.044 0.000 1.184 148 R N -1.163 119.415 120.500 0.130 0.000 3.049 148 R HA -0.062 4.278 4.340 0.000 0.000 0.271 148 R C -0.582 175.735 176.300 0.029 0.000 1.087 148 R CA 0.635 56.756 56.100 0.035 0.000 0.711 148 R CB -2.176 28.148 30.300 0.040 0.000 1.373 148 R HN 0.649 nan 8.270 nan 0.000 0.385 149 D N -2.204 118.210 120.400 0.023 0.000 3.816 149 D HA 0.461 5.101 4.640 0.000 0.000 0.272 149 D C -0.314 175.997 176.300 0.018 0.000 1.509 149 D CA 1.356 55.372 54.000 0.026 0.000 1.003 149 D CB 0.969 41.792 40.800 0.038 0.000 1.333 149 D HN 0.046 nan 8.370 nan 0.000 0.648 150 T N -0.312 114.256 114.554 0.023 0.000 4.897 150 T HA -0.149 4.201 4.350 0.000 0.000 0.293 150 T C -0.333 174.383 174.700 0.026 0.000 1.495 150 T CA 1.337 63.447 62.100 0.017 0.000 2.723 150 T CB -1.109 67.755 68.868 -0.007 0.000 1.638 150 T HN 0.387 nan 8.240 nan 0.000 1.013 151 K N 0.169 120.587 120.400 0.030 0.000 3.204 151 K HA 0.451 4.771 4.320 0.000 0.000 0.196 151 K C 0.123 176.739 176.600 0.026 0.000 1.229 151 K CA 0.198 56.501 56.287 0.027 0.000 0.820 151 K CB 0.103 32.619 32.500 0.027 0.000 1.130 151 K HN 0.331 nan 8.250 nan 0.000 0.569 152 G N -0.373 108.443 108.800 0.027 0.000 3.016 152 G HA2 0.666 4.626 3.960 0.000 0.000 0.270 152 G HA3 0.666 4.626 3.960 0.000 0.000 0.270 152 G C 0.115 175.037 174.900 0.037 0.000 1.352 152 G CA -0.396 44.722 45.100 0.030 0.000 1.060 152 G HN 0.295 nan 8.290 nan 0.000 0.538 153 G N -1.432 107.394 108.800 0.043 0.000 2.783 153 G HA2 0.477 4.437 3.960 0.000 0.000 0.182 153 G HA3 0.477 4.437 3.960 0.000 0.000 0.182 153 G C 0.816 175.768 174.900 0.086 0.000 1.516 153 G CA 0.674 45.802 45.100 0.047 0.000 1.079 153 G HN 1.284 nan 8.290 nan 0.000 0.573 154 A N -1.301 121.612 122.820 0.155 0.000 2.470 154 A HA 0.644 4.964 4.320 0.000 0.000 0.251 154 A C 1.017 178.669 177.584 0.113 0.000 1.245 154 A CA 0.849 52.960 52.037 0.124 0.000 0.932 154 A CB -0.057 19.001 19.000 0.097 0.000 1.037 154 A HN 0.996 nan 8.150 nan 0.000 0.522 155 G N -1.166 107.671 108.800 0.061 0.000 2.990 155 G HA2 0.532 4.492 3.960 0.000 0.000 0.208 155 G HA3 0.532 4.492 3.960 0.000 0.000 0.208 155 G C -0.658 174.076 174.900 -0.277 0.000 1.334 155 G CA -0.562 44.445 45.100 -0.154 0.000 1.024 155 G HN 0.454 nan 8.290 nan 0.000 0.574 156 H N -1.515 117.532 119.070 -0.039 0.000 2.517 156 H HA 0.534 5.090 4.556 0.000 0.000 0.346 156 H C 0.551 175.876 175.328 -0.004 0.000 1.222 156 H CA 0.321 56.361 56.048 -0.015 0.000 1.314 156 H CB 1.394 31.147 29.762 -0.016 0.000 1.609 156 H HN 1.100 nan 8.280 nan 0.000 0.571 157 G N 0.660 109.540 108.800 0.134 0.000 3.081 157 G HA2 -0.064 3.896 3.960 0.000 0.000 0.603 157 G HA3 -0.064 3.896 3.960 0.000 0.000 0.603 157 G C -1.266 173.711 174.900 0.128 0.000 1.106 157 G CA -0.516 44.670 45.100 0.143 0.000 1.001 157 G HN 0.544 nan 8.290 nan 0.000 0.445 158 I N 2.816 123.451 120.570 0.109 0.000 2.569 158 I HA 0.900 5.070 4.170 0.000 0.000 0.290 158 I C -1.311 174.911 176.117 0.176 0.000 1.088 158 I CA -1.833 59.528 61.300 0.102 0.000 1.047 158 I CB 1.740 39.780 38.000 0.067 0.000 1.237 158 I HN 0.629 nan 8.210 nan 0.000 0.421 159 F N 8.609 128.537 119.950 -0.037 0.000 2.828 159 F HA 0.651 5.178 4.527 0.000 0.000 0.355 159 F C -1.707 174.057 175.800 -0.060 0.000 1.200 159 F CA -0.593 57.383 58.000 -0.040 0.000 1.062 159 F CB 0.914 39.894 39.000 -0.034 0.000 1.351 159 F HN 0.241 nan 8.300 nan 0.000 0.504 160 I N 6.611 126.890 120.570 -0.486 0.000 2.406 160 I HA 0.505 4.675 4.170 0.000 0.000 0.290 160 I C -1.049 174.716 176.117 -0.585 0.000 0.999 160 I CA -1.095 59.930 61.300 -0.458 0.000 1.124 160 I CB 1.951 39.793 38.000 -0.263 0.000 1.289 160 I HN 0.217 nan 8.210 nan 0.000 0.441 161 V N 7.345 126.939 119.914 -0.534 0.000 2.444 161 V HA 0.451 4.571 4.120 0.000 0.000 0.294 161 V C -0.093 175.854 176.094 -0.246 0.000 1.022 161 V CA -0.532 61.530 62.300 -0.397 0.000 0.850 161 V CB 1.782 33.374 31.823 -0.385 0.000 0.992 161 V HN 0.477 nan 8.190 nan 0.000 0.426 162 L N 5.538 126.645 121.223 -0.192 0.000 2.322 162 L HA 0.654 4.994 4.340 0.000 0.000 0.279 162 L C 0.069 176.868 176.870 -0.119 0.000 1.036 162 L CA -0.680 54.071 54.840 -0.149 0.000 0.807 162 L CB 1.659 43.637 42.059 -0.134 0.000 1.226 162 L HN 0.679 nan 8.230 nan 0.000 0.433 163 K N 1.938 122.274 120.400 -0.107 0.000 2.203 163 K HA 0.952 5.272 4.320 0.000 0.000 0.251 163 K C -1.189 175.362 176.600 -0.082 0.000 0.944 163 K CA -0.751 55.480 56.287 -0.094 0.000 0.829 163 K CB 2.543 34.984 32.500 -0.098 0.000 1.125 163 K HN 0.603 nan 8.250 nan 0.000 0.430 164 A N 0.939 123.715 122.820 -0.073 0.000 2.594 164 A HA 0.639 4.959 4.320 0.000 0.000 0.295 164 A C 0.124 177.675 177.584 -0.055 0.000 1.071 164 A CA -0.474 51.527 52.037 -0.060 0.000 0.685 164 A CB 1.442 20.409 19.000 -0.054 0.000 1.285 164 A HN 0.822 nan 8.150 nan 0.000 0.405 165 A N 0.056 122.849 122.820 -0.046 0.000 1.969 165 A HA 0.166 4.486 4.320 0.000 0.000 0.218 165 A C 0.671 178.238 177.584 -0.030 0.000 1.169 165 A CA 1.911 53.925 52.037 -0.038 0.000 0.635 165 A CB -0.112 18.868 19.000 -0.032 0.000 0.810 165 A HN 0.741 nan 8.150 nan 0.000 0.445 166 D N -0.853 119.530 120.400 -0.029 0.000 2.502 166 D HA 0.390 5.030 4.640 0.000 0.000 0.249 166 D C 1.191 177.476 176.300 -0.025 0.000 1.092 166 D CA -0.285 53.701 54.000 -0.023 0.000 0.839 166 D CB 2.003 42.791 40.800 -0.020 0.000 1.264 166 D HN -0.062 nan 8.370 nan 0.000 0.511 167 V N 3.158 123.061 119.914 -0.019 0.000 2.380 167 V HA -0.283 3.837 4.120 0.000 0.000 0.251 167 V C 2.394 178.474 176.094 -0.022 0.000 1.063 167 V CA 2.336 64.625 62.300 -0.019 0.000 1.055 167 V CB -1.142 30.676 31.823 -0.010 0.000 0.657 167 V HN 0.686 nan 8.190 nan 0.000 0.455 168 S N -0.351 115.338 115.700 -0.019 0.000 2.428 168 S HA -0.197 4.273 4.470 0.000 0.000 0.230 168 S C 1.627 176.212 174.600 -0.025 0.000 1.014 168 S CA 1.249 59.437 58.200 -0.020 0.000 0.957 168 S CB -0.472 62.719 63.200 -0.015 0.000 0.784 168 S HN 0.591 nan 8.310 nan 0.000 0.499 169 D N 2.526 122.910 120.400 -0.028 0.000 2.097 169 D HA 0.021 4.661 4.640 0.000 0.000 0.195 169 D C 2.338 178.613 176.300 -0.041 0.000 0.989 169 D CA 1.516 55.496 54.000 -0.033 0.000 0.827 169 D CB -0.650 40.130 40.800 -0.034 0.000 0.966 169 D HN 0.544 nan 8.370 nan 0.000 0.456 170 A N 1.162 123.955 122.820 -0.044 0.000 1.877 170 A HA -0.212 4.108 4.320 0.000 0.000 0.216 170 A C 2.211 179.763 177.584 -0.053 0.000 1.186 170 A CA 1.838 53.843 52.037 -0.053 0.000 0.620 170 A CB -0.589 18.379 19.000 -0.053 0.000 0.822 170 A HN 0.140 nan 8.150 nan 0.000 0.443 171 R N -0.536 119.937 120.500 -0.044 0.000 2.083 171 R HA -0.173 4.167 4.340 0.000 0.000 0.237 171 R C 2.458 178.729 176.300 -0.047 0.000 1.137 171 R CA 1.817 57.889 56.100 -0.046 0.000 0.951 171 R CB -0.323 29.956 30.300 -0.035 0.000 0.851 171 R HN 0.549 nan 8.270 nan 0.000 0.434 172 R N -0.080 120.397 120.500 -0.039 0.000 2.083 172 R HA -0.162 4.178 4.340 0.000 0.000 0.237 172 R C 2.120 178.396 176.300 -0.039 0.000 1.137 172 R CA 1.718 57.797 56.100 -0.035 0.000 0.951 172 R CB -0.366 29.916 30.300 -0.029 0.000 0.851 172 R HN 0.356 nan 8.270 nan 0.000 0.434 173 A N 0.227 123.020 122.820 -0.046 0.000 1.877 173 A HA -0.126 4.194 4.320 0.000 0.000 0.216 173 A C 2.286 179.836 177.584 -0.057 0.000 1.186 173 A CA 1.744 53.750 52.037 -0.053 0.000 0.620 173 A CB -0.695 18.266 19.000 -0.064 0.000 0.822 173 A HN 0.236 nan 8.150 nan 0.000 0.443 174 V N 0.312 120.187 119.914 -0.066 0.000 2.332 174 V HA -0.251 3.869 4.120 0.000 0.000 0.248 174 V C 2.598 178.651 176.094 -0.068 0.000 1.055 174 V CA 2.205 64.460 62.300 -0.075 0.000 1.038 174 V CB -0.776 30.995 31.823 -0.088 0.000 0.651 174 V HN 0.507 nan 8.190 nan 0.000 0.450 175 E N -0.038 120.126 120.200 -0.060 0.000 2.077 175 E HA -0.165 4.185 4.350 0.000 0.000 0.193 175 E C 2.156 178.736 176.600 -0.034 0.000 0.989 175 E CA 1.410 57.779 56.400 -0.052 0.000 0.800 175 E CB -0.263 29.411 29.700 -0.043 0.000 0.746 175 E HN 0.604 nan 8.360 nan 0.000 0.452 176 I N 0.832 121.386 120.570 -0.026 0.000 2.142 176 I HA -0.268 3.902 4.170 0.000 0.000 0.240 176 I C 2.497 178.616 176.117 0.004 0.000 1.078 176 I CA 1.182 62.477 61.300 -0.009 0.000 1.343 176 I CB -0.381 37.614 38.000 -0.008 0.000 1.046 176 I HN 0.001 nan 8.210 nan 0.000 0.405 177 A N 0.842 123.657 122.820 -0.008 0.000 1.933 177 A HA -0.159 4.161 4.320 0.000 0.000 0.218 177 A C 2.321 179.915 177.584 0.016 0.000 1.175 177 A CA 1.427 53.467 52.037 0.005 0.000 0.628 177 A CB -0.840 18.143 19.000 -0.029 0.000 0.814 177 A HN 0.378 nan 8.150 nan 0.000 0.444 178 L N -0.925 120.291 121.223 -0.012 0.000 2.017 178 L HA -0.174 4.166 4.340 0.000 0.000 0.208 178 L C 2.669 179.540 176.870 0.001 0.000 1.073 178 L CA 1.398 56.229 54.840 -0.014 0.000 0.745 178 L CB -0.405 41.624 42.059 -0.049 0.000 0.894 178 L HN 0.245 nan 8.230 nan 0.000 0.432 179 K N -0.085 120.313 120.400 -0.003 0.000 2.103 179 K HA -0.188 4.132 4.320 0.000 0.000 0.207 179 K C 2.040 178.641 176.600 0.002 0.000 1.048 179 K CA 1.434 57.720 56.287 -0.003 0.000 0.930 179 K CB -0.032 32.465 32.500 -0.005 0.000 0.716 179 K HN 0.319 nan 8.250 nan 0.000 0.444 180 Q N -0.727 119.093 119.800 0.032 0.000 2.408 180 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 180 Q C 1.873 177.932 176.000 0.099 0.000 0.919 180 Q CA 0.490 56.319 55.803 0.043 0.000 0.932 180 Q CB -0.044 28.785 28.738 0.151 0.000 1.058 180 Q HN 0.234 nan 8.270 nan 0.000 0.517 181 T N 2.005 116.629 114.554 0.116 0.000 2.622 181 T HA -0.152 4.198 4.350 0.000 0.000 0.266 181 T C 1.267 176.033 174.700 0.111 0.000 1.047 181 T CA 1.618 63.808 62.100 0.151 0.000 1.159 181 T CB -0.163 68.759 68.868 0.090 0.000 0.863 181 T HN 0.310 nan 8.240 nan 0.000 0.422 182 D N 0.657 121.081 120.400 0.040 0.000 2.178 182 D HA -0.101 4.539 4.640 0.000 0.000 0.201 182 D C 2.143 178.429 176.300 -0.024 0.000 0.980 182 D CA 0.970 54.977 54.000 0.013 0.000 0.842 182 D CB -0.190 40.608 40.800 -0.003 0.000 0.948 182 D HN 0.439 nan 8.370 nan 0.000 0.472 183 K N 0.352 120.698 120.400 -0.090 0.000 2.044 183 K HA -0.224 4.096 4.320 0.000 0.000 0.210 183 K C 2.008 178.492 176.600 -0.193 0.000 1.049 183 K CA 1.354 57.517 56.287 -0.208 0.000 0.927 183 K CB -0.205 32.064 32.500 -0.385 0.000 0.713 183 K HN 0.087 nan 8.250 nan 0.000 0.443 184 Y N 0.855 121.185 120.300 0.051 0.000 2.286 184 Y HA -0.004 4.546 4.550 0.000 0.000 0.293 184 Y C 1.951 177.879 175.900 0.047 0.000 1.124 184 Y CA 0.740 58.884 58.100 0.073 0.000 1.178 184 Y CB -0.214 38.307 38.460 0.102 0.000 1.010 184 Y HN -0.008 nan 8.280 nan 0.000 0.536 185 L N -0.618 120.704 121.223 0.165 0.000 2.349 185 L HA -0.194 4.146 4.340 0.000 0.000 0.220 185 L C 2.506 179.372 176.870 -0.006 0.000 1.130 185 L CA 1.129 56.015 54.840 0.076 0.000 0.791 185 L CB -0.918 41.172 42.059 0.050 0.000 0.918 185 L HN 0.323 nan 8.230 nan 0.000 0.444 186 G N -0.168 108.618 108.800 -0.024 0.000 2.479 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 186 G C 1.187 175.973 174.900 -0.190 0.000 1.115 186 G CA 0.808 45.843 45.100 -0.109 0.000 0.757 186 G HN 0.506 nan 8.290 nan 0.000 0.560 187 N N -0.787 117.875 118.700 -0.062 0.000 2.398 187 N HA 0.163 4.903 4.740 0.000 0.000 0.188 187 N C -0.455 175.030 175.510 -0.043 0.000 1.122 187 N CA -0.368 52.661 53.050 -0.034 0.000 0.866 187 N CB 0.755 39.339 38.487 0.161 0.000 0.970 187 N HN 0.084 nan 8.380 nan 0.000 0.462 188 V N 1.714 121.556 119.914 -0.119 0.000 2.370 188 V HA 0.194 4.314 4.120 0.000 0.000 0.279 188 V C -0.849 175.150 176.094 -0.157 0.000 1.029 188 V CA -0.600 61.679 62.300 -0.035 0.000 0.870 188 V CB 0.182 32.008 31.823 0.005 0.000 0.984 188 V HN 0.103 nan 8.190 nan 0.000 0.451 189 Y N 5.374 125.695 120.300 0.034 0.000 2.353 189 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 189 Y C 0.205 176.149 175.900 0.074 0.000 0.972 189 Y CA -0.505 57.617 58.100 0.036 0.000 1.157 189 Y CB 1.049 39.519 38.460 0.016 0.000 1.157 189 Y HN 0.442 nan 8.280 nan 0.000 0.495 190 L N 4.137 125.460 121.223 0.166 0.000 2.358 190 L HA 0.802 5.142 4.340 0.000 0.000 0.268 190 L C -0.008 176.940 176.870 0.129 0.000 1.032 190 L CA -0.772 54.159 54.840 0.152 0.000 0.805 190 L CB 1.526 43.643 42.059 0.096 0.000 1.253 190 L HN 0.895 nan 8.230 nan 0.000 0.452 191 C N -1.374 117.995 119.300 0.114 0.000 3.211 191 C HA 0.192 4.652 4.460 0.000 0.000 0.350 191 C C 0.931 175.960 174.990 0.065 0.000 1.413 191 C CA -0.738 58.326 59.018 0.077 0.000 1.203 191 C CB 0.919 28.699 27.740 0.066 0.000 1.506 191 C HN 0.978 nan 8.230 nan 0.000 0.448 192 D N 0.802 121.229 120.400 0.045 0.000 2.117 192 D HA 0.014 4.654 4.640 0.000 0.000 0.197 192 D C 1.846 178.165 176.300 0.032 0.000 0.987 192 D CA 2.229 56.251 54.000 0.036 0.000 0.829 192 D CB 0.073 40.889 40.800 0.026 0.000 0.961 192 D HN 0.919 nan 8.370 nan 0.000 0.460 193 A N -1.294 121.539 122.820 0.022 0.000 2.275 193 A HA 0.608 4.928 4.320 0.000 0.000 0.212 193 A C 1.104 178.681 177.584 -0.011 0.000 1.201 193 A CA 0.816 52.857 52.037 0.006 0.000 0.843 193 A CB 0.185 19.183 19.000 -0.003 0.000 0.873 193 A HN 0.458 nan 8.150 nan 0.000 0.492 194 G N -1.264 107.538 108.800 0.004 0.000 2.512 194 G HA2 0.473 4.433 3.960 0.000 0.000 0.181 194 G HA3 0.473 4.433 3.960 0.000 0.000 0.181 194 G C -0.901 174.023 174.900 0.041 0.000 1.173 194 G CA 0.081 45.146 45.100 -0.058 0.000 0.988 194 G HN 1.276 nan 8.290 nan 0.000 0.485 195 H N -1.901 117.216 119.070 0.079 0.000 2.967 195 H HA 0.818 5.374 4.556 0.000 0.000 0.318 195 H C -1.691 173.695 175.328 0.096 0.000 1.375 195 H CA -0.867 55.243 56.048 0.103 0.000 1.132 195 H CB 1.583 31.422 29.762 0.129 0.000 1.848 195 H HN 1.113 nan 8.280 nan 0.000 0.524 196 L N 0.263 121.664 121.223 0.295 0.000 2.422 196 L HA 0.665 5.005 4.340 0.000 0.000 0.264 196 L C -1.232 175.740 176.870 0.169 0.000 0.984 196 L CA -0.304 54.636 54.840 0.166 0.000 0.819 196 L CB 2.281 44.359 42.059 0.031 0.000 1.330 196 L HN 0.969 nan 8.230 nan 0.000 0.410 197 E N 3.386 123.546 120.200 -0.066 0.000 2.291 197 E HA 0.649 4.999 4.350 0.000 0.000 0.276 197 E C -2.117 174.408 176.600 -0.124 0.000 0.896 197 E CA -0.655 55.680 56.400 -0.109 0.000 0.774 197 E CB 2.110 31.642 29.700 -0.278 0.000 1.227 197 E HN 0.462 nan 8.360 nan 0.000 0.413 198 V N 4.287 124.241 119.914 0.066 0.000 2.525 198 V HA 0.402 4.522 4.120 0.000 0.000 0.299 198 V C -0.550 175.714 176.094 0.284 0.000 1.034 198 V CA -0.909 61.474 62.300 0.137 0.000 0.863 198 V CB 1.540 33.488 31.823 0.207 0.000 0.999 198 V HN 0.634 nan 8.190 nan 0.000 0.423 199 Q N 2.896 122.801 119.800 0.175 0.000 2.348 199 Q HA 0.617 4.957 4.340 0.000 0.000 0.271 199 Q C -1.557 174.475 176.000 0.054 0.000 1.067 199 Q CA -0.676 55.240 55.803 0.188 0.000 0.839 199 Q CB 3.334 32.107 28.738 0.059 0.000 1.354 199 Q HN 0.773 nan 8.270 nan 0.000 0.447 200 Y N -0.267 119.967 120.300 -0.110 0.000 2.492 200 Y HA 0.565 5.115 4.550 0.000 0.000 0.346 200 Y C -1.204 174.629 175.900 -0.112 0.000 0.997 200 Y CA -0.455 57.470 58.100 -0.291 0.000 1.025 200 Y CB 2.281 40.323 38.460 -0.697 0.000 1.263 200 Y HN 0.595 nan 8.280 nan 0.000 0.454 201 T N 2.972 116.931 114.554 -0.990 0.000 2.916 201 T HA 0.676 5.026 4.350 0.000 0.000 0.305 201 T C -0.090 173.984 174.700 -1.043 0.000 1.119 201 T CA 0.047 61.688 62.100 -0.765 0.000 1.008 201 T CB 1.362 70.106 68.868 -0.207 0.000 1.129 201 T HN 0.930 nan 8.240 nan 0.000 0.480 202 A N 3.343 125.817 122.820 -0.576 0.000 2.044 202 A HA 0.396 4.716 4.320 0.000 0.000 0.213 202 A C 0.987 178.512 177.584 -0.098 0.000 1.169 202 A CA 0.217 52.100 52.037 -0.257 0.000 0.724 202 A CB 0.195 19.177 19.000 -0.030 0.000 0.840 202 A HN 0.654 nan 8.150 nan 0.000 0.463 203 R N 0.261 120.716 120.500 -0.075 0.000 2.467 203 R HA 0.518 4.858 4.340 0.000 0.000 0.299 203 R C -0.857 175.440 176.300 -0.004 0.000 1.120 203 R CA -0.122 55.962 56.100 -0.026 0.000 0.940 203 R CB 1.402 31.697 30.300 -0.010 0.000 1.161 203 R HN 0.273 nan 8.270 nan 0.000 0.506 204 A N 2.045 124.865 122.820 -0.000 0.000 2.440 204 A HA 0.359 4.679 4.320 0.000 0.000 0.251 204 A C 0.695 178.284 177.584 0.008 0.000 1.089 204 A CA 0.022 52.090 52.037 0.052 0.000 0.779 204 A CB 0.504 19.426 19.000 -0.130 0.000 1.022 204 A HN 0.808 nan 8.150 nan 0.000 0.492 205 S N 1.829 117.534 115.700 0.009 0.000 3.137 205 S HA 0.482 4.952 4.470 0.000 0.000 0.292 205 S C 1.131 175.658 174.600 -0.122 0.000 1.041 205 S CA -0.055 58.108 58.200 -0.061 0.000 0.956 205 S CB -0.470 62.694 63.200 -0.060 0.000 1.360 205 S HN 0.538 nan 8.310 nan 0.000 0.690 206 L N 1.031 122.173 121.223 -0.135 0.000 2.103 206 L HA -0.174 4.166 4.340 0.000 0.000 0.215 206 L C 2.484 179.221 176.870 -0.220 0.000 1.080 206 L CA 1.358 56.106 54.840 -0.154 0.000 0.764 206 L CB -0.780 41.196 42.059 -0.138 0.000 0.890 206 L HN 0.570 nan 8.230 nan 0.000 0.435 207 I N -0.629 119.737 120.570 -0.340 0.000 2.099 207 I HA -0.293 3.877 4.170 0.000 0.000 0.239 207 I C 2.468 178.322 176.117 -0.439 0.000 1.066 207 I CA 2.015 63.023 61.300 -0.487 0.000 1.324 207 I CB -1.027 36.514 38.000 -0.764 0.000 1.037 207 I HN 0.152 nan 8.210 nan 0.000 0.401 208 F N 1.222 121.077 119.950 -0.158 0.000 2.407 208 F HA -0.047 4.480 4.527 0.000 0.000 0.299 208 F C 2.477 178.146 175.800 -0.218 0.000 1.097 208 F CA 0.448 58.346 58.000 -0.169 0.000 1.422 208 F CB -0.872 37.908 39.000 -0.367 0.000 1.067 208 F HN 0.209 nan 8.300 nan 0.000 0.539 209 E N 0.363 120.518 120.200 -0.075 0.000 2.072 209 E HA -0.226 4.124 4.350 0.000 0.000 0.191 209 E C 2.021 178.576 176.600 -0.075 0.000 0.985 209 E CA 1.201 57.554 56.400 -0.078 0.000 0.801 209 E CB -0.141 29.508 29.700 -0.085 0.000 0.750 209 E HN 0.286 nan 8.360 nan 0.000 0.452 210 K N 0.818 121.145 120.400 -0.121 0.000 2.116 210 K HA -0.018 4.302 4.320 0.000 0.000 0.203 210 K C 1.974 178.471 176.600 -0.172 0.000 1.052 210 K CA 1.041 57.248 56.287 -0.133 0.000 0.952 210 K CB -0.002 32.407 32.500 -0.152 0.000 0.729 210 K HN 0.075 nan 8.250 nan 0.000 0.446 211 A N -0.619 122.038 122.820 -0.272 0.000 1.930 211 A HA 0.033 4.353 4.320 0.000 0.000 0.215 211 A C 1.253 178.514 177.584 -0.539 0.000 1.176 211 A CA 1.086 52.799 52.037 -0.540 0.000 0.632 211 A CB -0.187 18.285 19.000 -0.881 0.000 0.819 211 A HN 0.366 nan 8.150 nan 0.000 0.445 212 F N -2.316 117.672 119.950 0.063 0.000 2.880 212 F HA 0.380 4.907 4.527 0.000 0.000 0.346 212 F C 1.518 177.353 175.800 0.057 0.000 1.054 212 F CA -0.140 57.922 58.000 0.103 0.000 1.151 212 F CB 0.132 39.274 39.000 0.237 0.000 1.066 212 F HN 0.297 nan 8.300 nan 0.000 0.566 213 G N 1.699 110.587 108.800 0.148 0.000 2.221 213 G HA2 -0.085 3.875 3.960 0.000 0.000 0.265 213 G HA3 -0.085 3.875 3.960 0.000 0.000 0.265 213 G C 0.404 175.336 174.900 0.054 0.000 1.041 213 G CA 0.004 45.149 45.100 0.075 0.000 0.807 213 G HN 0.680 nan 8.290 nan 0.000 0.502 214 A N 0.301 123.101 122.820 -0.033 0.000 2.546 214 A HA 0.550 4.870 4.320 0.000 0.000 0.243 214 A C -1.139 176.374 177.584 -0.119 0.000 1.063 214 A CA -0.408 51.490 52.037 -0.231 0.000 0.757 214 A CB 0.150 18.560 19.000 -0.984 0.000 0.991 214 A HN 0.253 nan 8.150 nan 0.000 0.503 215 P HA 0.032 nan 4.420 nan 0.000 0.258 215 P C 0.139 177.413 177.300 -0.042 0.000 1.187 215 P CA 0.383 63.476 63.100 -0.011 0.000 0.767 215 P CB 0.477 32.195 31.700 0.031 0.000 0.770 216 S N 3.582 119.258 115.700 -0.040 0.000 2.552 216 S HA 0.296 4.766 4.470 0.000 0.000 0.289 216 S C 1.704 176.288 174.600 -0.027 0.000 1.304 216 S CA 0.961 59.135 58.200 -0.043 0.000 1.063 216 S CB -0.847 62.332 63.200 -0.035 0.000 0.848 216 S HN 0.881 nan 8.310 nan 0.000 0.499 217 G N 3.448 112.232 108.800 -0.027 0.000 2.245 217 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 217 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 217 G C 0.107 175.005 174.900 -0.004 0.000 0.985 217 G CA 0.499 45.591 45.100 -0.014 0.000 0.625 217 G HN 0.719 nan 8.290 nan 0.000 0.536 218 Q N 0.477 120.277 119.800 0.000 0.000 2.256 218 Q HA 0.719 5.059 4.340 0.000 0.000 0.232 218 Q C 0.776 176.793 176.000 0.029 0.000 0.965 218 Q CA 0.181 55.997 55.803 0.022 0.000 0.908 218 Q CB 1.019 29.779 28.738 0.037 0.000 1.209 218 Q HN 0.869 nan 8.270 nan 0.000 0.489 219 A N 1.075 123.920 122.820 0.042 0.000 2.466 219 A HA 0.390 4.710 4.320 0.000 0.000 0.238 219 A C -0.754 176.893 177.584 0.104 0.000 1.074 219 A CA 0.239 52.292 52.037 0.026 0.000 0.774 219 A CB 0.077 19.148 19.000 0.119 0.000 1.015 219 A HN 0.509 nan 8.150 nan 0.000 0.498 220 F N -0.096 119.719 119.950 -0.225 0.000 2.596 220 F HA 0.595 5.122 4.527 0.000 0.000 0.311 220 F C 0.145 175.786 175.800 -0.265 0.000 1.116 220 F CA -0.074 57.779 58.000 -0.244 0.000 0.957 220 F CB 1.820 40.628 39.000 -0.319 0.000 1.250 220 F HN 0.818 nan 8.300 nan 0.000 0.444 221 G N 5.114 113.403 108.800 -0.853 0.000 2.524 221 G HA2 0.699 4.659 3.960 0.000 0.000 0.310 221 G HA3 0.699 4.659 3.960 0.000 0.000 0.310 221 G C -1.841 172.532 174.900 -0.878 0.000 1.279 221 G CA -0.744 43.973 45.100 -0.639 0.000 0.974 221 G HN 0.636 nan 8.290 nan 0.000 0.484 222 I N 1.088 121.343 120.570 -0.525 0.000 2.466 222 I HA 0.462 4.632 4.170 0.000 0.000 0.289 222 I C -0.376 175.634 176.117 -0.179 0.000 1.026 222 I CA -0.480 60.576 61.300 -0.406 0.000 1.078 222 I CB 2.377 40.198 38.000 -0.299 0.000 1.249 222 I HN 0.198 nan 8.210 nan 0.000 0.429 223 M N 5.892 125.410 119.600 -0.136 0.000 2.395 223 M HA 0.505 4.985 4.480 0.000 0.000 0.307 223 M C -1.301 175.018 176.300 0.032 0.000 1.091 223 M CA -0.410 54.844 55.300 -0.077 0.000 0.919 223 M CB 2.064 34.625 32.600 -0.064 0.000 1.662 223 M HN 0.733 nan 8.290 nan 0.000 0.440 224 H N 0.567 119.667 119.070 0.050 0.000 3.037 224 H HA 0.910 5.466 4.556 0.000 0.000 0.336 224 H C -2.100 173.291 175.328 0.104 0.000 1.323 224 H CA -1.177 54.914 56.048 0.071 0.000 1.159 224 H CB 1.023 30.853 29.762 0.113 0.000 1.882 224 H HN 0.790 nan 8.280 nan 0.000 0.535 225 A N 0.923 123.869 122.820 0.210 0.000 2.572 225 A HA 0.906 5.226 4.320 0.000 0.000 0.295 225 A C -1.350 176.193 177.584 -0.069 0.000 1.072 225 A CA -0.458 51.624 52.037 0.075 0.000 0.691 225 A CB 1.490 20.489 19.000 -0.002 0.000 1.291 225 A HN 1.444 nan 8.150 nan 0.000 0.404 226 A N 2.134 124.728 122.820 -0.375 0.000 2.365 226 A HA 0.934 5.255 4.320 0.000 0.000 0.318 226 A C -2.895 174.550 177.584 -0.231 0.000 1.091 226 A CA -1.876 49.945 52.037 -0.361 0.000 0.763 226 A CB 1.085 19.711 19.000 -0.625 0.000 1.248 226 A HN 0.571 nan 8.150 nan 0.000 0.442 227 P HA 0.197 nan 4.420 nan 0.000 0.272 227 P C 0.945 178.209 177.300 -0.059 0.000 1.240 227 P CA 0.427 63.478 63.100 -0.082 0.000 0.791 227 P CB 0.932 32.603 31.700 -0.047 0.000 0.978 228 A N 2.452 125.250 122.820 -0.035 0.000 1.997 228 A HA -0.192 4.128 4.320 0.000 0.000 0.221 228 A C 2.385 179.968 177.584 -0.002 0.000 1.172 228 A CA 2.417 54.446 52.037 -0.013 0.000 0.645 228 A CB -1.948 17.050 19.000 -0.002 0.000 0.813 228 A HN 0.678 nan 8.150 nan 0.000 0.454 229 G N -0.440 108.357 108.800 -0.004 0.000 2.446 229 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 229 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 229 G C 1.507 176.407 174.900 0.000 0.000 1.168 229 G CA 1.424 46.526 45.100 0.003 0.000 0.771 229 G HN 0.416 nan 8.290 nan 0.000 0.551 230 V N 1.735 121.641 119.914 -0.014 0.000 2.332 230 V HA -0.109 4.011 4.120 0.000 0.000 0.248 230 V C 3.168 179.258 176.094 -0.007 0.000 1.055 230 V CA 1.909 64.198 62.300 -0.019 0.000 1.038 230 V CB -1.333 30.468 31.823 -0.036 0.000 0.651 230 V HN 0.439 nan 8.190 nan 0.000 0.450 231 G N -0.476 108.325 108.800 0.002 0.000 2.469 231 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 231 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 231 G C 1.562 176.481 174.900 0.031 0.000 1.150 231 G CA 1.331 46.445 45.100 0.024 0.000 0.763 231 G HN 0.295 nan 8.290 nan 0.000 0.561 232 M N 0.514 120.137 119.600 0.038 0.000 2.067 232 M HA -0.003 4.477 4.480 0.000 0.000 0.260 232 M C 2.642 178.965 176.300 0.038 0.000 1.069 232 M CA 0.947 56.283 55.300 0.059 0.000 1.117 232 M CB -0.874 31.763 32.600 0.061 0.000 1.334 232 M HN 0.141 nan 8.290 nan 0.000 0.407 233 I N -0.458 120.123 120.570 0.018 0.000 2.163 233 I HA -0.250 3.920 4.170 0.000 0.000 0.243 233 I C 2.517 178.634 176.117 0.001 0.000 1.085 233 I CA 1.168 62.471 61.300 0.005 0.000 1.347 233 I CB -1.653 36.343 38.000 -0.006 0.000 1.044 233 I HN 0.077 nan 8.210 nan 0.000 0.408 234 V N 1.591 121.503 119.914 -0.003 0.000 2.219 234 V HA -0.331 3.789 4.120 0.000 0.000 0.248 234 V C 2.905 178.999 176.094 0.000 0.000 1.053 234 V CA 2.321 64.616 62.300 -0.009 0.000 1.009 234 V CB -1.346 30.469 31.823 -0.012 0.000 0.636 234 V HN 0.497 nan 8.190 nan 0.000 0.445 235 A N 0.146 122.976 122.820 0.017 0.000 1.892 235 A HA -0.361 3.959 4.320 0.000 0.000 0.218 235 A C 2.057 179.658 177.584 0.027 0.000 1.188 235 A CA 2.604 54.659 52.037 0.030 0.000 0.631 235 A CB -0.903 18.142 19.000 0.075 0.000 0.822 235 A HN 0.700 nan 8.150 nan 0.000 0.447 236 D N -0.921 119.497 120.400 0.030 0.000 2.097 236 D HA -0.164 4.476 4.640 0.000 0.000 0.195 236 D C 2.120 178.422 176.300 0.004 0.000 0.989 236 D CA 2.611 56.622 54.000 0.019 0.000 0.827 236 D CB -0.239 40.572 40.800 0.018 0.000 0.966 236 D HN 0.474 nan 8.370 nan 0.000 0.456 237 T N -2.192 112.361 114.554 -0.001 0.000 2.915 237 T HA 0.037 4.387 4.350 0.000 0.000 0.269 237 T C 2.015 176.709 174.700 -0.011 0.000 1.071 237 T CA 1.202 63.297 62.100 -0.008 0.000 1.132 237 T CB -0.556 68.304 68.868 -0.012 0.000 0.878 237 T HN 0.159 nan 8.240 nan 0.000 0.479 238 A N 1.758 124.571 122.820 -0.012 0.000 1.877 238 A HA 0.142 4.462 4.320 0.000 0.000 0.216 238 A C 2.415 179.987 177.584 -0.020 0.000 1.186 238 A CA 1.525 53.550 52.037 -0.019 0.000 0.620 238 A CB -0.870 18.114 19.000 -0.028 0.000 0.822 238 A HN 0.566 nan 8.150 nan 0.000 0.443 239 L N -1.249 119.966 121.223 -0.013 0.000 2.179 239 L HA -0.103 4.237 4.340 0.000 0.000 0.208 239 L C 2.504 179.367 176.870 -0.011 0.000 1.096 239 L CA 1.288 56.121 54.840 -0.012 0.000 0.779 239 L CB -0.310 41.746 42.059 -0.005 0.000 0.922 239 L HN 0.305 nan 8.230 nan 0.000 0.443 240 K N -0.537 119.857 120.400 -0.009 0.000 2.097 240 K HA -0.106 4.214 4.320 0.000 0.000 0.205 240 K C 2.099 178.692 176.600 -0.011 0.000 1.050 240 K CA 1.592 57.873 56.287 -0.009 0.000 0.938 240 K CB -0.194 32.301 32.500 -0.008 0.000 0.718 240 K HN 0.154 nan 8.250 nan 0.000 0.442 241 T N 0.575 115.122 114.554 -0.013 0.000 2.788 241 T HA -0.062 4.288 4.350 0.000 0.000 0.268 241 T C 0.542 175.234 174.700 -0.014 0.000 1.044 241 T CA 1.264 63.356 62.100 -0.014 0.000 1.139 241 T CB 0.031 68.890 68.868 -0.015 0.000 0.867 241 T HN 0.363 nan 8.240 nan 0.000 0.454 242 A N 0.349 123.159 122.820 -0.015 0.000 2.568 242 A HA 0.563 4.883 4.320 0.000 0.000 0.291 242 A C -1.662 175.914 177.584 -0.013 0.000 1.159 242 A CA -0.737 51.291 52.037 -0.015 0.000 0.679 242 A CB 0.868 19.856 19.000 -0.020 0.000 1.285 242 A HN 0.085 nan 8.150 nan 0.000 0.428 243 D N 0.748 121.142 120.400 -0.010 0.000 2.468 243 D HA 0.441 5.081 4.640 0.000 0.000 0.218 243 D C -0.370 175.927 176.300 -0.005 0.000 1.155 243 D CA 0.301 54.297 54.000 -0.006 0.000 0.924 243 D CB 0.180 40.978 40.800 -0.003 0.000 1.029 243 D HN 0.879 nan 8.370 nan 0.000 0.515 244 V N 0.222 120.131 119.914 -0.008 0.000 2.962 244 V HA 0.594 4.714 4.120 0.000 0.000 0.313 244 V C -0.128 175.965 176.094 -0.002 0.000 1.099 244 V CA -1.208 61.088 62.300 -0.007 0.000 0.971 244 V CB 1.841 33.650 31.823 -0.024 0.000 1.028 244 V HN 0.133 nan 8.190 nan 0.000 0.430 245 K N 2.793 123.197 120.400 0.008 0.000 2.218 245 K HA 0.478 4.798 4.320 0.000 0.000 0.276 245 K C -0.711 175.896 176.600 0.012 0.000 1.022 245 K CA -0.497 55.800 56.287 0.017 0.000 0.946 245 K CB 1.675 34.196 32.500 0.034 0.000 1.000 245 K HN 0.662 nan 8.250 nan 0.000 0.468 246 L N 5.642 126.875 121.223 0.017 0.000 2.283 246 L HA 0.090 4.430 4.340 0.000 0.000 0.287 246 L C 0.502 177.401 176.870 0.047 0.000 1.073 246 L CA -0.237 54.615 54.840 0.021 0.000 0.822 246 L CB 0.471 42.547 42.059 0.028 0.000 1.186 246 L HN 0.725 nan 8.230 nan 0.000 0.436 247 I N 2.675 123.277 120.570 0.053 0.000 2.810 247 I HA 0.091 4.262 4.170 0.000 0.000 0.262 247 I C 0.774 176.962 176.117 0.119 0.000 1.131 247 I CA 0.782 62.148 61.300 0.109 0.000 1.453 247 I CB -0.072 38.050 38.000 0.204 0.000 1.161 247 I HN 0.463 nan 8.210 nan 0.000 0.444 248 T N 1.109 115.709 114.554 0.077 0.000 2.928 248 T HA 0.351 4.701 4.350 0.000 0.000 0.296 248 T C -1.381 173.389 174.700 0.117 0.000 1.000 248 T CA -0.263 61.901 62.100 0.106 0.000 0.989 248 T CB 1.991 70.904 68.868 0.074 0.000 1.005 248 T HN 0.026 nan 8.240 nan 0.000 0.442 249 Y N 1.976 122.302 120.300 0.043 0.000 2.328 249 Y HA 0.649 5.199 4.550 0.000 0.000 0.337 249 Y C -0.062 175.878 175.900 0.067 0.000 0.966 249 Y CA -0.511 57.612 58.100 0.039 0.000 1.136 249 Y CB 1.084 39.563 38.460 0.032 0.000 1.170 249 Y HN 0.770 nan 8.280 nan 0.000 0.470 250 G N 3.892 112.384 108.800 -0.513 0.000 2.609 250 G HA2 0.513 4.473 3.960 0.000 0.000 0.308 250 G HA3 0.513 4.473 3.960 0.000 0.000 0.308 250 G C -1.383 173.224 174.900 -0.488 0.000 1.369 250 G CA -0.609 44.294 45.100 -0.328 0.000 0.958 250 G HN 0.814 nan 8.290 nan 0.000 0.499 251 S N 2.168 117.688 115.700 -0.300 0.000 2.715 251 S HA 0.700 5.170 4.470 0.000 0.000 0.307 251 S C -2.099 172.500 174.600 -0.002 0.000 1.119 251 S CA -1.505 56.600 58.200 -0.159 0.000 0.937 251 S CB 2.562 65.738 63.200 -0.040 0.000 1.150 251 S HN 0.142 nan 8.310 nan 0.000 0.521 252 P HA 0.060 nan 4.420 nan 0.000 0.221 252 P C 0.682 178.095 177.300 0.189 0.000 1.145 252 P CA 1.276 64.431 63.100 0.091 0.000 0.795 252 P CB 0.068 31.805 31.700 0.061 0.000 0.775 253 T N -2.809 111.842 114.554 0.161 0.000 3.186 253 T HA 0.025 4.375 4.350 0.000 0.000 0.292 253 T C 0.985 175.789 174.700 0.173 0.000 0.915 253 T CA -0.183 62.047 62.100 0.216 0.000 0.902 253 T CB -0.490 68.449 68.868 0.120 0.000 1.192 253 T HN 0.119 nan 8.240 nan 0.000 0.563 254 N N 1.671 120.453 118.700 0.138 0.000 2.571 254 N HA 0.136 4.876 4.740 0.000 0.000 0.189 254 N C 1.493 177.072 175.510 0.115 0.000 1.154 254 N CA 1.223 54.352 53.050 0.133 0.000 0.907 254 N CB -0.390 38.198 38.487 0.168 0.000 0.977 254 N HN 0.491 nan 8.380 nan 0.000 0.449 255 G N -1.116 107.749 108.800 0.108 0.000 2.195 255 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 255 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 255 G C 0.680 175.607 174.900 0.046 0.000 0.984 255 G CA 0.273 45.414 45.100 0.068 0.000 0.633 255 G HN 0.285 nan 8.290 nan 0.000 0.525 256 V N 0.777 120.730 119.914 0.065 0.000 2.649 256 V HA 0.331 4.451 4.120 0.000 0.000 0.248 256 V C 1.431 177.563 176.094 0.063 0.000 1.054 256 V CA 1.608 63.949 62.300 0.069 0.000 1.073 256 V CB -0.117 31.759 31.823 0.089 0.000 0.699 256 V HN 0.408 nan 8.190 nan 0.000 0.463 257 L N -0.964 120.308 121.223 0.080 0.000 2.333 257 L HA 0.454 4.794 4.340 0.000 0.000 0.269 257 L C 0.397 177.336 176.870 0.115 0.000 1.010 257 L CA -0.368 54.573 54.840 0.169 0.000 0.818 257 L CB 1.687 43.858 42.059 0.185 0.000 1.306 257 L HN -0.170 nan 8.230 nan 0.000 0.430 258 S N 1.451 117.307 115.700 0.259 0.000 3.456 258 S HA 0.118 4.588 4.470 0.000 0.000 0.229 258 S C -0.612 173.952 174.600 -0.060 0.000 1.416 258 S CA -0.330 57.849 58.200 -0.034 0.000 1.197 258 S CB -0.908 62.353 63.200 0.102 0.000 1.201 258 S HN 0.540 nan 8.310 nan 0.000 0.479 259 Y N -0.016 120.311 120.300 0.045 0.000 3.389 259 Y HA -0.250 4.300 4.550 0.000 0.000 0.213 259 Y C 1.112 176.985 175.900 -0.045 0.000 1.272 259 Y CA 0.069 58.171 58.100 0.003 0.000 1.444 259 Y CB -3.098 35.366 38.460 0.007 0.000 1.445 259 Y HN 0.542 nan 8.280 nan 0.000 0.583 260 T N -3.291 111.282 114.554 0.031 0.000 2.874 260 T HA 0.345 4.695 4.350 0.000 0.000 0.281 260 T C 0.660 175.349 174.700 -0.018 0.000 0.994 260 T CA -0.782 61.267 62.100 -0.085 0.000 1.015 260 T CB 1.646 70.311 68.868 -0.338 0.000 1.028 260 T HN 0.286 nan 8.240 nan 0.000 0.523 261 N N 1.790 120.480 118.700 -0.018 0.000 3.259 261 N HA 0.152 4.892 4.740 0.000 0.000 0.308 261 N C -0.716 174.778 175.510 -0.028 0.000 1.334 261 N CA -0.112 52.929 53.050 -0.015 0.000 1.202 261 N CB -0.470 38.006 38.487 -0.018 0.000 1.485 261 N HN 0.674 nan 8.380 nan 0.000 0.549 262 E N 0.072 120.262 120.200 -0.016 0.000 2.343 262 E HA 0.423 4.773 4.350 0.000 0.000 0.270 262 E C -0.544 176.052 176.600 -0.007 0.000 0.895 262 E CA -0.802 55.600 56.400 0.003 0.000 0.767 262 E CB 2.126 31.840 29.700 0.024 0.000 1.248 262 E HN 0.102 nan 8.360 nan 0.000 0.440 263 I N 2.722 123.294 120.570 0.004 0.000 2.339 263 I HA 0.319 4.489 4.170 0.000 0.000 0.290 263 I C -0.532 175.582 176.117 -0.004 0.000 0.994 263 I CA -0.457 60.812 61.300 -0.051 0.000 1.191 263 I CB 0.996 38.980 38.000 -0.026 0.000 1.343 263 I HN 0.462 nan 8.210 nan 0.000 0.458 264 L N 7.482 128.662 121.223 -0.072 0.000 2.334 264 L HA 0.643 4.983 4.340 0.000 0.000 0.276 264 L C -1.169 175.650 176.870 -0.083 0.000 1.014 264 L CA -0.357 54.483 54.840 -0.000 0.000 0.815 264 L CB 1.622 43.709 42.059 0.047 0.000 1.268 264 L HN 0.312 nan 8.230 nan 0.000 0.428 265 I N 3.044 123.575 120.570 -0.065 0.000 2.647 265 I HA 0.485 4.655 4.170 0.000 0.000 0.295 265 I C -0.396 175.587 176.117 -0.224 0.000 1.078 265 I CA -0.343 60.905 61.300 -0.087 0.000 1.048 265 I CB 2.299 40.285 38.000 -0.022 0.000 1.239 265 I HN 0.548 nan 8.210 nan 0.000 0.421 266 T N 6.474 120.871 114.554 -0.262 0.000 2.848 266 T HA 0.728 5.078 4.350 0.000 0.000 0.285 266 T C -0.750 173.738 174.700 -0.353 0.000 0.995 266 T CA -0.268 61.538 62.100 -0.490 0.000 0.970 266 T CB 1.352 69.888 68.868 -0.553 0.000 0.976 266 T HN 0.318 nan 8.240 nan 0.000 0.441 267 I N 2.136 122.376 120.570 -0.550 0.000 2.647 267 I HA 0.615 4.785 4.170 0.000 0.000 0.295 267 I C -0.416 175.579 176.117 -0.203 0.000 1.078 267 I CA -0.337 60.794 61.300 -0.281 0.000 1.048 267 I CB 2.208 40.077 38.000 -0.217 0.000 1.239 267 I HN 0.534 nan 8.210 nan 0.000 0.421 268 S N 3.060 118.759 115.700 -0.001 0.000 2.599 268 S HA 1.004 5.474 4.470 0.000 0.000 0.287 268 S C -0.448 174.181 174.600 0.049 0.000 1.105 268 S CA 0.193 58.451 58.200 0.096 0.000 0.899 268 S CB 1.938 65.252 63.200 0.190 0.000 1.100 268 S HN 1.072 nan 8.310 nan 0.000 0.482 269 G N 1.904 110.739 108.800 0.058 0.000 2.356 269 G HA2 0.184 4.144 3.960 0.000 0.000 0.266 269 G HA3 0.184 4.144 3.960 0.000 0.000 0.266 269 G C -2.136 172.791 174.900 0.044 0.000 1.312 269 G CA -0.778 44.346 45.100 0.039 0.000 0.922 269 G HN 0.621 nan 8.290 nan 0.000 0.480 270 D N 0.799 121.219 120.400 0.033 0.000 2.382 270 D HA 0.393 5.033 4.640 0.000 0.000 0.245 270 D C 2.013 178.342 176.300 0.047 0.000 1.120 270 D CA 0.543 54.565 54.000 0.036 0.000 0.890 270 D CB 1.685 42.498 40.800 0.022 0.000 1.201 270 D HN 0.544 nan 8.370 nan 0.000 0.433 271 S N 1.516 117.260 115.700 0.073 0.000 2.368 271 S HA -0.226 4.244 4.470 0.000 0.000 0.226 271 S C 2.071 176.670 174.600 -0.003 0.000 1.044 271 S CA 1.335 59.599 58.200 0.106 0.000 1.062 271 S CB -0.937 62.346 63.200 0.139 0.000 0.931 271 S HN 0.620 nan 8.310 nan 0.000 0.440 272 G N 1.873 110.666 108.800 -0.011 0.000 2.476 272 G HA2 -0.047 3.913 3.960 0.000 0.000 0.218 272 G HA3 -0.047 3.913 3.960 0.000 0.000 0.218 272 G C 1.724 176.596 174.900 -0.047 0.000 1.164 272 G CA 1.459 46.537 45.100 -0.037 0.000 0.768 272 G HN 0.883 nan 8.290 nan 0.000 0.560 273 A N -0.014 122.791 122.820 -0.025 0.000 1.858 273 A HA 0.044 4.364 4.320 0.000 0.000 0.216 273 A C 2.648 180.206 177.584 -0.043 0.000 1.190 273 A CA 2.077 54.098 52.037 -0.026 0.000 0.617 273 A CB -0.810 18.184 19.000 -0.010 0.000 0.827 273 A HN 0.305 nan 8.150 nan 0.000 0.443 274 V N 0.014 119.906 119.914 -0.037 0.000 2.287 274 V HA -0.277 3.843 4.120 0.000 0.000 0.248 274 V C 2.592 178.596 176.094 -0.150 0.000 1.053 274 V CA 2.066 64.334 62.300 -0.054 0.000 1.027 274 V CB -0.827 31.021 31.823 0.041 0.000 0.646 274 V HN 0.556 nan 8.190 nan 0.000 0.447 275 L N -0.604 120.465 121.223 -0.256 0.000 2.046 275 L HA -0.246 4.094 4.340 0.000 0.000 0.208 275 L C 2.672 179.457 176.870 -0.140 0.000 1.077 275 L CA 1.786 56.405 54.840 -0.368 0.000 0.747 275 L CB -0.525 41.271 42.059 -0.439 0.000 0.896 275 L HN 0.389 nan 8.230 nan 0.000 0.432 276 Q N -0.645 119.101 119.800 -0.090 0.000 2.084 276 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 276 Q C 2.354 178.339 176.000 -0.025 0.000 0.978 276 Q CA 1.918 57.696 55.803 -0.040 0.000 0.844 276 Q CB 0.101 28.818 28.738 -0.035 0.000 0.898 276 Q HN 0.442 nan 8.270 nan 0.000 0.426 277 S N 0.528 116.205 115.700 -0.039 0.000 2.348 277 S HA -0.136 4.334 4.470 0.000 0.000 0.221 277 S C 1.797 176.389 174.600 -0.013 0.000 1.033 277 S CA 0.828 59.009 58.200 -0.031 0.000 1.010 277 S CB -0.264 62.908 63.200 -0.045 0.000 0.891 277 S HN 0.258 nan 8.310 nan 0.000 0.442 278 L N 1.714 122.928 121.223 -0.016 0.000 2.043 278 L HA -0.128 4.212 4.340 0.000 0.000 0.212 278 L C 2.488 179.453 176.870 0.159 0.000 1.075 278 L CA 1.834 56.714 54.840 0.066 0.000 0.752 278 L CB -1.932 40.137 42.059 0.017 0.000 0.891 278 L HN 0.340 nan 8.230 nan 0.000 0.432 279 T N -0.983 113.657 114.554 0.145 0.000 2.851 279 T HA -0.042 4.308 4.350 0.000 0.000 0.262 279 T C 1.956 176.669 174.700 0.022 0.000 1.043 279 T CA 1.013 63.179 62.100 0.110 0.000 1.140 279 T CB -0.286 68.637 68.868 0.092 0.000 0.872 279 T HN 0.381 nan 8.240 nan 0.000 0.446 280 A N 1.673 124.499 122.820 0.010 0.000 1.902 280 A HA 0.181 4.501 4.320 0.000 0.000 0.217 280 A C 2.647 180.219 177.584 -0.020 0.000 1.181 280 A CA 1.780 53.810 52.037 -0.012 0.000 0.623 280 A CB -1.138 17.855 19.000 -0.012 0.000 0.818 280 A HN 0.498 nan 8.150 nan 0.000 0.443 281 A N -0.416 122.397 122.820 -0.011 0.000 1.877 281 A HA -0.181 4.139 4.320 0.000 0.000 0.216 281 A C 2.292 179.851 177.584 -0.041 0.000 1.186 281 A CA 1.683 53.708 52.037 -0.020 0.000 0.620 281 A CB -0.579 18.414 19.000 -0.011 0.000 0.822 281 A HN 0.493 nan 8.150 nan 0.000 0.443 282 R N -0.047 120.430 120.500 -0.039 0.000 2.083 282 R HA -0.198 4.142 4.340 0.000 0.000 0.237 282 R C 2.306 178.513 176.300 -0.155 0.000 1.137 282 R CA 2.102 58.137 56.100 -0.109 0.000 0.951 282 R CB -0.336 29.898 30.300 -0.111 0.000 0.851 282 R HN 0.601 nan 8.270 nan 0.000 0.434 283 K N -0.221 120.115 120.400 -0.108 0.000 2.009 283 K HA -0.146 4.174 4.320 0.000 0.000 0.210 283 K C 1.999 178.544 176.600 -0.093 0.000 1.049 283 K CA 1.593 57.818 56.287 -0.103 0.000 0.929 283 K CB -0.220 32.240 32.500 -0.066 0.000 0.714 283 K HN 0.230 nan 8.250 nan 0.000 0.440 284 A N 0.812 123.591 122.820 -0.068 0.000 1.883 284 A HA -0.130 4.190 4.320 0.000 0.000 0.217 284 A C 2.371 179.916 177.584 -0.066 0.000 1.186 284 A CA 2.167 54.171 52.037 -0.055 0.000 0.624 284 A CB -1.446 17.531 19.000 -0.039 0.000 0.822 284 A HN 0.587 nan 8.150 nan 0.000 0.444 285 G N -0.091 108.660 108.800 -0.081 0.000 2.480 285 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 285 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 285 G C 1.570 176.407 174.900 -0.105 0.000 1.200 285 G CA 1.159 46.207 45.100 -0.087 0.000 0.782 285 G HN 0.447 nan 8.290 nan 0.000 0.554 286 L N 0.635 121.762 121.223 -0.160 0.000 2.042 286 L HA -0.139 4.201 4.340 0.000 0.000 0.210 286 L C 3.124 179.935 176.870 -0.100 0.000 1.076 286 L CA 1.391 56.131 54.840 -0.167 0.000 0.749 286 L CB -0.635 41.278 42.059 -0.243 0.000 0.893 286 L HN 0.393 nan 8.230 nan 0.000 0.432 287 S N 0.380 116.029 115.700 -0.086 0.000 2.368 287 S HA -0.216 4.254 4.470 0.000 0.000 0.226 287 S C 2.007 176.579 174.600 -0.045 0.000 1.044 287 S CA 1.518 59.684 58.200 -0.058 0.000 1.062 287 S CB -0.147 63.022 63.200 -0.050 0.000 0.931 287 S HN 0.246 nan 8.310 nan 0.000 0.440 288 I N 1.274 121.817 120.570 -0.045 0.000 2.179 288 I HA -0.090 4.080 4.170 0.000 0.000 0.242 288 I C 2.366 178.463 176.117 -0.033 0.000 1.088 288 I CA 0.937 62.216 61.300 -0.034 0.000 1.357 288 I CB -1.475 36.505 38.000 -0.032 0.000 1.051 288 I HN 0.336 nan 8.210 nan 0.000 0.409 289 L N 0.823 122.023 121.223 -0.040 0.000 2.042 289 L HA -0.189 4.151 4.340 0.000 0.000 0.210 289 L C 2.747 179.603 176.870 -0.023 0.000 1.076 289 L CA 1.727 56.548 54.840 -0.031 0.000 0.749 289 L CB -1.089 40.950 42.059 -0.035 0.000 0.893 289 L HN 0.251 nan 8.230 nan 0.000 0.432 290 R N -1.283 119.200 120.500 -0.028 0.000 2.066 290 R HA -0.093 4.247 4.340 0.000 0.000 0.232 290 R C 2.235 178.525 176.300 -0.017 0.000 1.131 290 R CA 1.462 57.550 56.100 -0.021 0.000 0.955 290 R CB -0.581 29.704 30.300 -0.026 0.000 0.851 290 R HN 0.308 nan 8.270 nan 0.000 0.432 291 S N 1.280 116.968 115.700 -0.019 0.000 2.402 291 S HA -0.136 4.334 4.470 0.000 0.000 0.233 291 S C 1.727 176.320 174.600 -0.012 0.000 1.030 291 S CA 1.384 59.575 58.200 -0.016 0.000 1.003 291 S CB -0.120 63.069 63.200 -0.017 0.000 0.813 291 S HN 0.305 nan 8.310 nan 0.000 0.477 292 M N 0.411 120.003 119.600 -0.013 0.000 2.628 292 M HA 0.172 4.652 4.480 0.000 0.000 0.232 292 M C 1.409 177.705 176.300 -0.007 0.000 1.128 292 M CA 0.413 55.707 55.300 -0.010 0.000 1.040 292 M CB -0.062 32.531 32.600 -0.012 0.000 1.608 292 M HN 0.420 nan 8.290 nan 0.000 0.507 293 G N 0.325 109.121 108.800 -0.006 0.000 2.143 293 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 293 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 293 G C -0.097 174.804 174.900 0.001 0.000 0.991 293 G CA -0.152 44.947 45.100 -0.002 0.000 0.689 293 G HN 0.428 nan 8.290 nan 0.000 0.522 294 Q N 0.033 119.833 119.800 0.001 0.000 2.214 294 Q HA 0.521 4.861 4.340 0.000 0.000 0.251 294 Q C -0.736 175.270 176.000 0.010 0.000 0.936 294 Q CA -0.517 55.291 55.803 0.007 0.000 0.894 294 Q CB 1.667 30.409 28.738 0.007 0.000 1.252 294 Q HN 0.266 nan 8.270 nan 0.000 0.448 295 D N 2.290 122.702 120.400 0.021 0.000 2.460 295 D HA 0.274 4.914 4.640 0.000 0.000 0.268 295 D C -2.337 173.992 176.300 0.049 0.000 1.153 295 D CA -1.804 52.212 54.000 0.027 0.000 0.929 295 D CB 0.724 41.539 40.800 0.025 0.000 1.015 295 D HN 0.129 nan 8.370 nan 0.000 0.502 296 P HA 0.171 nan 4.420 nan 0.000 0.282 296 P C -0.628 176.783 177.300 0.185 0.000 1.262 296 P CA -0.512 62.654 63.100 0.109 0.000 0.773 296 P CB 1.246 32.987 31.700 0.069 0.000 0.879 297 V N 0.317 120.349 119.914 0.196 0.000 2.569 297 V HA 0.567 4.687 4.120 0.000 0.000 0.301 297 V C 0.131 176.237 176.094 0.020 0.000 1.044 297 V CA -0.871 61.522 62.300 0.155 0.000 0.874 297 V CB 1.159 33.024 31.823 0.070 0.000 1.002 297 V HN 0.618 nan 8.190 nan 0.000 0.424 298 S N 4.968 120.544 115.700 -0.208 0.000 2.624 298 S HA 0.623 5.093 4.470 0.000 0.000 0.263 298 S C 0.337 174.816 174.600 -0.201 0.000 1.287 298 S CA -0.130 57.803 58.200 -0.445 0.000 0.990 298 S CB 1.569 64.231 63.200 -0.897 0.000 0.950 298 S HN 1.002 nan 8.310 nan 0.000 0.561 299 M N 1.178 120.681 119.600 -0.162 0.000 1.999 299 M HA 0.180 4.660 4.480 0.000 0.000 0.312 299 M C 0.444 176.706 176.300 -0.064 0.000 0.982 299 M CA 0.433 55.666 55.300 -0.112 0.000 1.125 299 M CB 0.031 32.558 32.600 -0.122 0.000 2.053 299 M HN 0.969 nan 8.290 nan 0.000 0.703 300 S N 1.255 116.918 115.700 -0.062 0.000 3.830 300 S HA -0.152 4.318 4.470 0.000 0.000 0.635 300 S C -0.883 173.654 174.600 -0.105 0.000 2.022 300 S CA 0.978 59.130 58.200 -0.079 0.000 2.279 300 S CB -0.357 62.798 63.200 -0.075 0.000 0.329 300 S HN 0.625 nan 8.310 nan 0.000 1.707 301 K N 1.280 121.611 120.400 -0.115 0.000 2.568 301 K HA 0.581 4.901 4.320 0.000 0.000 0.273 301 K C -3.379 173.146 176.600 -0.126 0.000 0.951 301 K CA -1.625 54.588 56.287 -0.123 0.000 0.854 301 K CB 2.063 34.520 32.500 -0.073 0.000 1.424 301 K HN 0.462 nan 8.250 nan 0.000 0.427 302 P HA 0.101 nan 4.420 nan 0.000 0.277 302 P C 0.321 177.578 177.300 -0.073 0.000 1.276 302 P CA 0.041 63.063 63.100 -0.130 0.000 0.788 302 P CB 0.551 32.161 31.700 -0.150 0.000 1.114 303 T N -4.205 110.333 114.554 -0.027 0.000 3.040 303 T HA 0.402 4.752 4.350 0.000 0.000 0.266 303 T C 0.236 175.084 174.700 0.246 0.000 1.005 303 T CA -0.252 61.920 62.100 0.120 0.000 0.906 303 T CB -0.697 68.308 68.868 0.229 0.000 1.082 303 T HN 0.484 nan 8.240 nan 0.000 0.531 304 F N 0.000 119.982 119.950 0.054 0.000 2.286 304 F HA 0.000 4.527 4.527 0.000 0.000 0.279 304 F CA 0.000 58.007 58.000 0.012 0.000 1.383 304 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574