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 1x6y_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKcTSDQD EQFIPKGcSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.867 174.900 -0.054 0.000 0.946 25 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 26 T N -0.455 114.036 114.554 -0.105 0.000 3.129 26 T HA 0.405 4.754 4.350 -0.002 0.000 0.267 26 T C 0.431 174.944 174.700 -0.313 0.000 1.018 26 T CA 0.336 62.342 62.100 -0.158 0.000 0.903 26 T CB 0.820 69.597 68.868 -0.152 0.000 1.067 26 T HN 0.373 nan 8.240 nan 0.000 0.549 27 E N 1.142 121.184 120.200 -0.264 0.000 2.442 27 E HA 0.031 4.380 4.350 -0.002 0.000 0.262 27 E C -0.853 175.585 176.600 -0.270 0.000 1.004 27 E CA -0.426 55.781 56.400 -0.322 0.000 0.928 27 E CB 0.263 29.836 29.700 -0.212 0.000 0.937 27 E HN 0.326 nan 8.360 nan 0.000 0.446 28 F N 4.082 123.976 119.950 -0.093 0.000 2.666 28 F HA 0.187 4.713 4.527 -0.002 0.000 0.362 28 F C 1.241 176.946 175.800 -0.159 0.000 1.190 28 F CA 0.075 58.019 58.000 -0.093 0.000 1.328 28 F CB -0.609 38.353 39.000 -0.064 0.000 1.682 28 F HN 0.551 nan 8.300 nan 0.000 0.623 29 A N 0.994 123.725 122.820 -0.147 0.000 1.933 29 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 29 A C 2.592 179.994 177.584 -0.303 0.000 1.175 29 A CA 1.882 53.636 52.037 -0.471 0.000 0.628 29 A CB -0.634 17.608 19.000 -1.264 0.000 0.814 29 A HN 0.476 nan 8.150 nan 0.000 0.444 30 R N 0.230 120.704 120.500 -0.043 0.000 2.073 30 R HA -0.078 4.261 4.340 -0.002 0.000 0.229 30 R C 2.510 178.832 176.300 0.037 0.000 1.120 30 R CA 2.219 58.386 56.100 0.111 0.000 0.967 30 R CB -1.822 28.580 30.300 0.170 0.000 0.862 30 R HN 0.963 nan 8.270 nan 0.000 0.436 31 S N 0.527 116.238 115.700 0.017 0.000 2.402 31 S HA -0.137 4.333 4.470 -0.002 0.000 0.229 31 S C 1.890 176.470 174.600 -0.034 0.000 1.021 31 S CA 1.268 59.452 58.200 -0.025 0.000 0.974 31 S CB -0.054 63.094 63.200 -0.086 0.000 0.800 31 S HN 0.744 nan 8.310 nan 0.000 0.484 32 E N 1.579 121.770 120.200 -0.015 0.000 2.058 32 E HA -0.068 4.281 4.350 -0.002 0.000 0.194 32 E C 2.330 178.887 176.600 -0.070 0.000 0.997 32 E CA 1.028 57.408 56.400 -0.033 0.000 0.801 32 E CB -0.686 28.997 29.700 -0.027 0.000 0.746 32 E HN 0.709 nan 8.360 nan 0.000 0.450 33 G N 0.930 109.703 108.800 -0.045 0.000 2.422 33 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 33 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 33 G C 1.664 176.518 174.900 -0.075 0.000 1.146 33 G CA 0.824 45.902 45.100 -0.038 0.000 0.769 33 G HN 0.345 nan 8.290 nan 0.000 0.547 34 A N 0.540 123.324 122.820 -0.059 0.000 1.898 34 A HA 0.015 4.334 4.320 -0.002 0.000 0.216 34 A C 2.628 180.140 177.584 -0.121 0.000 1.181 34 A CA 2.245 54.239 52.037 -0.072 0.000 0.620 34 A CB -0.760 18.209 19.000 -0.051 0.000 0.819 34 A HN 0.421 nan 8.150 nan 0.000 0.442 35 S N -0.419 115.197 115.700 -0.139 0.000 2.368 35 S HA -0.017 4.452 4.470 -0.002 0.000 0.224 35 S C 2.190 176.592 174.600 -0.329 0.000 1.029 35 S CA 1.533 59.626 58.200 -0.179 0.000 0.988 35 S CB -0.479 62.639 63.200 -0.136 0.000 0.838 35 S HN 0.792 nan 8.310 nan 0.000 0.462 36 A N 1.448 123.986 122.820 -0.470 0.000 1.877 36 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 36 A C 2.170 179.390 177.584 -0.607 0.000 1.186 36 A CA 1.729 53.174 52.037 -0.986 0.000 0.620 36 A CB -1.009 17.510 19.000 -0.802 0.000 0.822 36 A HN 0.573 nan 8.150 nan 0.000 0.443 37 L N -0.218 120.826 121.223 -0.297 0.000 2.083 37 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 37 L C 2.592 179.374 176.870 -0.146 0.000 1.083 37 L CA 2.120 56.863 54.840 -0.163 0.000 0.752 37 L CB -0.719 41.285 42.059 -0.093 0.000 0.899 37 L HN 0.336 nan 8.230 nan 0.000 0.433 38 A N -1.775 120.951 122.820 -0.156 0.000 2.070 38 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 38 A C 2.366 179.889 177.584 -0.101 0.000 1.159 38 A CA 1.728 53.696 52.037 -0.116 0.000 0.656 38 A CB -0.690 18.248 19.000 -0.105 0.000 0.800 38 A HN 0.521 nan 8.150 nan 0.000 0.453 39 S N -0.954 114.666 115.700 -0.132 0.000 2.436 39 S HA -0.050 4.419 4.470 -0.002 0.000 0.228 39 S C 1.800 176.414 174.600 0.023 0.000 1.014 39 S CA 1.412 59.589 58.200 -0.038 0.000 0.950 39 S CB -0.094 63.106 63.200 0.000 0.000 0.784 39 S HN 0.783 nan 8.310 nan 0.000 0.504 40 V N -0.729 119.187 119.914 0.002 0.000 3.212 40 V HA 0.257 4.376 4.120 -0.002 0.000 0.244 40 V C 1.724 177.786 176.094 -0.053 0.000 1.151 40 V CA 0.778 63.096 62.300 0.031 0.000 1.119 40 V CB -1.006 30.878 31.823 0.102 0.000 0.838 40 V HN 0.221 nan 8.190 nan 0.000 0.470 41 N N 2.172 120.820 118.700 -0.087 0.000 2.061 41 N HA -0.089 4.650 4.740 -0.002 0.000 0.193 41 N C -0.608 174.801 175.510 -0.170 0.000 1.030 41 N CA 2.594 55.556 53.050 -0.145 0.000 0.856 41 N CB -1.101 37.314 38.487 -0.120 0.000 1.023 41 N HN 0.423 nan 8.380 nan 0.000 0.424 42 P HA -0.039 nan 4.420 nan 0.000 0.226 42 P C 0.879 178.114 177.300 -0.108 0.000 1.153 42 P CA 0.802 63.839 63.100 -0.106 0.000 0.777 42 P CB 0.008 31.669 31.700 -0.066 0.000 0.794 43 L N -0.881 120.281 121.223 -0.102 0.000 2.376 43 L HA -0.060 4.279 4.340 -0.002 0.000 0.219 43 L C 2.169 178.965 176.870 -0.123 0.000 1.133 43 L CA 1.023 55.823 54.840 -0.066 0.000 0.816 43 L CB -0.667 41.387 42.059 -0.008 0.000 0.933 43 L HN -0.007 nan 8.230 nan 0.000 0.449 44 K N -0.207 119.995 120.400 -0.329 0.000 2.063 44 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 44 K C 2.087 178.566 176.600 -0.203 0.000 1.048 44 K CA 1.828 57.764 56.287 -0.585 0.000 0.928 44 K CB -0.340 31.513 32.500 -1.078 0.000 0.713 44 K HN 0.247 nan 8.250 nan 0.000 0.442 45 T N 0.793 115.253 114.554 -0.157 0.000 2.708 45 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 45 T C 1.949 176.642 174.700 -0.012 0.000 1.037 45 T CA 1.829 63.890 62.100 -0.065 0.000 1.146 45 T CB -0.417 68.410 68.868 -0.069 0.000 0.865 45 T HN 0.285 nan 8.240 nan 0.000 0.435 46 T N 2.007 116.553 114.554 -0.013 0.000 2.684 46 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 46 T C 2.173 176.907 174.700 0.056 0.000 1.036 46 T CA 1.116 63.225 62.100 0.014 0.000 1.148 46 T CB -0.638 68.238 68.868 0.013 0.000 0.863 46 T HN 0.156 nan 8.240 nan 0.000 0.436 47 V N 1.640 121.616 119.914 0.104 0.000 2.295 47 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 47 V C 2.713 178.907 176.094 0.166 0.000 1.049 47 V CA 1.571 63.977 62.300 0.175 0.000 1.024 47 V CB -0.514 31.504 31.823 0.324 0.000 0.648 47 V HN 0.418 nan 8.190 nan 0.000 0.447 48 E N -0.183 120.125 120.200 0.179 0.000 2.110 48 E HA -0.192 4.158 4.350 -0.002 0.000 0.193 48 E C 2.265 178.914 176.600 0.081 0.000 0.988 48 E CA 0.968 57.459 56.400 0.151 0.000 0.804 48 E CB -0.244 29.550 29.700 0.156 0.000 0.745 48 E HN 0.613 nan 8.360 nan 0.000 0.458 49 E N 0.574 120.802 120.200 0.047 0.000 2.106 49 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 49 E C 2.010 178.606 176.600 -0.007 0.000 0.984 49 E CA 0.922 57.325 56.400 0.006 0.000 0.806 49 E CB -0.151 29.537 29.700 -0.020 0.000 0.750 49 E HN 0.194 nan 8.360 nan 0.000 0.458 50 A N 1.398 124.231 122.820 0.020 0.000 1.873 50 A HA -0.111 4.208 4.320 -0.002 0.000 0.215 50 A C 2.369 180.008 177.584 0.092 0.000 1.186 50 A CA 0.950 53.010 52.037 0.038 0.000 0.616 50 A CB -0.707 18.349 19.000 0.093 0.000 0.823 50 A HN 0.157 nan 8.150 nan 0.000 0.442 51 L N 0.590 121.872 121.223 0.097 0.000 2.131 51 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 51 L C 2.941 179.861 176.870 0.084 0.000 1.092 51 L CA 1.541 56.441 54.840 0.100 0.000 0.759 51 L CB -0.556 41.554 42.059 0.086 0.000 0.903 51 L HN 0.631 nan 8.230 nan 0.000 0.435 52 S N -0.030 115.706 115.700 0.060 0.000 2.423 52 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 52 S C 1.976 176.603 174.600 0.044 0.000 1.014 52 S CA 0.602 58.829 58.200 0.044 0.000 0.965 52 S CB -0.268 62.947 63.200 0.026 0.000 0.785 52 S HN 0.409 nan 8.310 nan 0.000 0.495 53 R N 0.727 121.249 120.500 0.038 0.000 2.276 53 R HA 0.235 4.574 4.340 -0.002 0.000 0.203 53 R C 1.634 178.080 176.300 0.244 0.000 1.017 53 R CA 0.464 56.599 56.100 0.058 0.000 1.010 53 R CB -0.458 29.739 30.300 -0.171 0.000 0.900 53 R HN 0.600 nan 8.270 nan 0.000 0.469 54 G N 0.042 108.977 108.800 0.224 0.000 2.143 54 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.248 54 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.248 54 G C -0.533 174.557 174.900 0.318 0.000 0.991 54 G CA -0.067 45.167 45.100 0.225 0.000 0.689 54 G HN 0.171 nan 8.290 nan 0.000 0.522 55 W N 0.699 122.008 121.300 0.015 0.000 2.359 55 W HA 0.748 5.409 4.660 0.000 0.000 0.344 55 W C 0.759 177.288 176.519 0.018 0.000 1.170 55 W CA -0.589 56.766 57.345 0.015 0.000 1.296 55 W CB 1.022 30.492 29.460 0.016 0.000 1.197 55 W HN 0.105 nan 8.180 nan 0.000 0.618 56 S N 0.339 116.164 115.700 0.208 0.000 2.632 56 S HA 0.576 5.045 4.470 -0.002 0.000 0.271 56 S C -0.593 174.103 174.600 0.159 0.000 1.260 56 S CA -0.740 57.538 58.200 0.130 0.000 1.010 56 S CB 1.162 64.394 63.200 0.054 0.000 0.965 56 S HN 0.168 nan 8.310 nan 0.000 0.534 57 V N 2.722 122.707 119.914 0.118 0.000 2.547 57 V HA 0.520 4.639 4.120 -0.002 0.000 0.299 57 V C -0.045 176.099 176.094 0.084 0.000 1.040 57 V CA -0.644 61.723 62.300 0.111 0.000 0.913 57 V CB 1.512 33.400 31.823 0.108 0.000 0.992 57 V HN 0.910 nan 8.190 nan 0.000 0.449 58 K N 1.950 122.397 120.400 0.080 0.000 2.395 58 K HA 0.757 5.076 4.320 -0.002 0.000 0.247 58 K C -0.246 176.387 176.600 0.055 0.000 0.973 58 K CA -0.558 55.765 56.287 0.059 0.000 0.828 58 K CB 2.014 34.545 32.500 0.051 0.000 1.272 58 K HN 0.614 nan 8.250 nan 0.000 0.439 59 S N 0.289 116.015 115.700 0.044 0.000 2.600 59 S HA 0.619 5.088 4.470 -0.002 0.000 0.265 59 S C 0.749 175.370 174.600 0.034 0.000 1.325 59 S CA 0.293 58.517 58.200 0.039 0.000 1.002 59 S CB 0.336 63.554 63.200 0.029 0.000 0.921 59 S HN 1.373 nan 8.310 nan 0.000 0.554 60 G N 0.704 109.522 108.800 0.031 0.000 2.615 60 G HA2 0.099 4.058 3.960 -0.002 0.000 0.218 60 G HA3 0.099 4.058 3.960 -0.002 0.000 0.218 60 G C -0.116 174.801 174.900 0.029 0.000 1.339 60 G CA -0.113 45.002 45.100 0.026 0.000 0.884 60 G HN 2.025 nan 8.290 nan 0.000 0.559 61 T N -2.094 112.475 114.554 0.025 0.000 2.949 61 T HA 1.035 5.384 4.350 -0.002 0.000 0.287 61 T C 0.751 175.467 174.700 0.027 0.000 1.034 61 T CA 0.626 62.741 62.100 0.025 0.000 1.018 61 T CB 1.851 70.731 68.868 0.020 0.000 1.135 61 T HN 2.853 nan 8.240 nan 0.000 0.532 62 G N 0.538 109.355 108.800 0.028 0.000 2.320 62 G HA2 0.406 4.365 3.960 -0.002 0.000 0.274 62 G HA3 0.406 4.365 3.960 -0.002 0.000 0.274 62 G C -0.486 174.436 174.900 0.037 0.000 1.324 62 G CA -0.244 44.875 45.100 0.031 0.000 0.957 62 G HN 1.440 nan 8.290 nan 0.000 0.481 63 T N -1.127 113.453 114.554 0.044 0.000 2.945 63 T HA 0.705 5.054 4.350 -0.002 0.000 0.286 63 T C 0.062 174.813 174.700 0.085 0.000 1.025 63 T CA -0.409 61.723 62.100 0.054 0.000 1.039 63 T CB 2.119 71.017 68.868 0.049 0.000 1.068 63 T HN 0.627 nan 8.240 nan 0.000 0.497 64 E N 1.169 121.433 120.200 0.107 0.000 2.452 64 E HA 0.027 4.377 4.350 -0.002 0.000 0.261 64 E C -0.630 176.103 176.600 0.222 0.000 0.987 64 E CA 0.077 56.601 56.400 0.206 0.000 0.926 64 E CB 0.378 30.201 29.700 0.206 0.000 0.934 64 E HN 0.567 nan 8.360 nan 0.000 0.452 65 D N 1.931 122.475 120.400 0.240 0.000 2.454 65 D HA 0.225 4.864 4.640 -0.002 0.000 0.225 65 D C 0.103 176.418 176.300 0.024 0.000 1.081 65 D CA -0.409 53.655 54.000 0.106 0.000 0.864 65 D CB 1.174 41.999 40.800 0.041 0.000 1.040 65 D HN 0.422 nan 8.370 nan 0.000 0.517 66 A N 2.940 125.799 122.820 0.065 0.000 2.167 66 A HA -0.035 4.284 4.320 -0.002 0.000 0.214 66 A C 1.885 179.364 177.584 -0.174 0.000 1.151 66 A CA 0.969 52.980 52.037 -0.044 0.000 0.735 66 A CB -0.100 18.992 19.000 0.154 0.000 0.802 66 A HN 0.561 nan 8.150 nan 0.000 0.467 67 T N 0.162 114.648 114.554 -0.114 0.000 2.732 67 T HA -0.074 4.275 4.350 -0.002 0.000 0.261 67 T C 1.764 176.359 174.700 -0.175 0.000 1.040 67 T CA 1.572 63.604 62.100 -0.114 0.000 1.145 67 T CB -0.124 68.707 68.868 -0.063 0.000 0.866 67 T HN 0.509 nan 8.240 nan 0.000 0.427 68 K N 0.704 120.995 120.400 -0.180 0.000 2.426 68 K HA 0.143 4.462 4.320 -0.002 0.000 0.193 68 K C -0.027 176.373 176.600 -0.334 0.000 1.028 68 K CA 0.067 56.239 56.287 -0.193 0.000 1.047 68 K CB 0.234 32.667 32.500 -0.112 0.000 0.821 68 K HN 0.222 nan 8.250 nan 0.000 0.513 69 K N 1.847 121.891 120.400 -0.595 0.000 3.419 69 K HA -0.187 4.132 4.320 -0.002 0.000 0.272 69 K C -1.173 175.137 176.600 -0.484 0.000 0.973 69 K CA 0.812 56.354 56.287 -1.242 0.000 0.749 69 K CB -1.501 30.131 32.500 -1.445 0.000 1.403 69 K HN 0.394 nan 8.250 nan 0.000 0.456 70 E N 0.267 120.414 120.200 -0.089 0.000 2.199 70 E HA 0.441 4.790 4.350 -0.002 0.000 0.269 70 E C -0.524 176.280 176.600 0.339 0.000 0.899 70 E CA -0.979 55.516 56.400 0.157 0.000 0.772 70 E CB 2.338 32.073 29.700 0.060 0.000 1.155 70 E HN -0.003 nan 8.360 nan 0.000 0.408 71 V N 4.403 124.502 119.914 0.307 0.000 2.417 71 V HA 0.349 4.468 4.120 -0.002 0.000 0.291 71 V C -2.154 174.017 176.094 0.129 0.000 1.024 71 V CA -1.986 60.443 62.300 0.216 0.000 0.861 71 V CB 1.427 33.340 31.823 0.148 0.000 0.985 71 V HN 0.587 nan 8.190 nan 0.000 0.436 72 P HA 0.270 nan 4.420 nan 0.000 0.277 72 P C 0.923 178.257 177.300 0.058 0.000 1.240 72 P CA -0.328 62.814 63.100 0.069 0.000 0.798 72 P CB 1.469 33.202 31.700 0.056 0.000 0.979 73 L N 1.154 122.410 121.223 0.054 0.000 2.131 73 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 73 L C 1.914 178.805 176.870 0.035 0.000 1.092 73 L CA 1.925 56.794 54.840 0.049 0.000 0.759 73 L CB -1.060 41.030 42.059 0.052 0.000 0.903 73 L HN 0.781 nan 8.230 nan 0.000 0.435 74 G N -0.524 108.296 108.800 0.033 0.000 2.175 74 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 74 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 74 G C -0.023 174.891 174.900 0.023 0.000 0.982 74 G CA 0.109 45.224 45.100 0.025 0.000 0.641 74 G HN 0.199 nan 8.290 nan 0.000 0.527 75 V N 0.643 120.574 119.914 0.028 0.000 2.604 75 V HA 0.859 4.978 4.120 -0.002 0.000 0.305 75 V C 0.609 176.720 176.094 0.029 0.000 1.043 75 V CA 0.098 62.416 62.300 0.030 0.000 0.888 75 V CB 1.524 33.371 31.823 0.039 0.000 0.995 75 V HN 1.548 nan 8.190 nan 0.000 0.429 76 A N 4.816 127.652 122.820 0.026 0.000 2.425 76 A HA 0.626 4.945 4.320 -0.002 0.000 0.242 76 A C 1.520 179.114 177.584 0.016 0.000 1.077 76 A CA 0.455 52.503 52.037 0.019 0.000 0.781 76 A CB 0.624 19.634 19.000 0.016 0.000 1.020 76 A HN 1.873 nan 8.150 nan 0.000 0.494 77 A N 0.900 123.720 122.820 0.000 0.000 1.972 77 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 77 A C 1.227 178.787 177.584 -0.040 0.000 1.169 77 A CA 1.877 53.900 52.037 -0.024 0.000 0.635 77 A CB -0.363 18.617 19.000 -0.034 0.000 0.810 77 A HN 0.878 nan 8.150 nan 0.000 0.446 78 D N -1.110 119.281 120.400 -0.016 0.000 2.463 78 D HA 0.437 5.076 4.640 -0.002 0.000 0.224 78 D C 1.153 177.471 176.300 0.030 0.000 1.174 78 D CA 0.526 54.521 54.000 -0.008 0.000 0.829 78 D CB -0.228 40.566 40.800 -0.009 0.000 0.993 78 D HN 0.235 nan 8.370 nan 0.000 0.497 79 A N 0.664 123.514 122.820 0.049 0.000 1.940 79 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 79 A C 1.287 178.922 177.584 0.086 0.000 1.176 79 A CA 0.922 52.996 52.037 0.062 0.000 0.631 79 A CB -0.447 18.593 19.000 0.066 0.000 0.814 79 A HN 0.304 nan 8.150 nan 0.000 0.446 80 N N -0.111 118.679 118.700 0.149 0.000 2.446 80 N HA 0.179 4.918 4.740 -0.002 0.000 0.265 80 N C 0.049 175.672 175.510 0.189 0.000 0.975 80 N CA -0.450 52.712 53.050 0.186 0.000 0.928 80 N CB 1.045 39.713 38.487 0.302 0.000 1.160 80 N HN -0.028 nan 8.380 nan 0.000 0.495 81 K N 3.362 123.834 120.400 0.120 0.000 2.574 81 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 81 K C 1.320 177.990 176.600 0.117 0.000 1.035 81 K CA 0.220 56.562 56.287 0.092 0.000 0.982 81 K CB 0.010 32.545 32.500 0.058 0.000 0.795 81 K HN 0.620 nan 8.250 nan 0.000 0.491 82 L N -0.442 120.898 121.223 0.194 0.000 2.456 82 L HA -0.074 4.265 4.340 -0.002 0.000 0.224 82 L C 1.247 178.281 176.870 0.273 0.000 1.148 82 L CA 0.543 55.525 54.840 0.236 0.000 0.825 82 L CB -0.131 42.076 42.059 0.246 0.000 0.937 82 L HN 0.290 nan 8.230 nan 0.000 0.450 83 G N -1.163 107.733 108.800 0.160 0.000 2.360 83 G HA2 0.271 4.230 3.960 -0.002 0.000 0.276 83 G HA3 0.271 4.230 3.960 -0.002 0.000 0.276 83 G C -1.183 173.427 174.900 -0.484 0.000 1.256 83 G CA 0.060 45.041 45.100 -0.200 0.000 0.890 83 G HN -0.066 nan 8.290 nan 0.000 0.486 84 T N -1.422 112.685 114.554 -0.746 0.000 2.886 84 T HA 0.735 5.084 4.350 -0.002 0.000 0.292 84 T C -0.538 173.807 174.700 -0.591 0.000 1.012 84 T CA -0.568 61.230 62.100 -0.504 0.000 0.982 84 T CB 1.672 70.389 68.868 -0.252 0.000 1.018 84 T HN 0.620 nan 8.240 nan 0.000 0.451 85 I N 2.354 122.731 120.570 -0.320 0.000 2.385 85 I HA 0.677 4.846 4.170 -0.002 0.000 0.294 85 I C 0.399 176.476 176.117 -0.068 0.000 0.988 85 I CA -0.714 60.504 61.300 -0.137 0.000 1.265 85 I CB 1.400 39.403 38.000 0.005 0.000 1.388 85 I HN 1.006 nan 8.210 nan 0.000 0.480 86 A N 6.269 129.075 122.820 -0.024 0.000 2.498 86 A HA 0.856 5.175 4.320 -0.002 0.000 0.298 86 A C -1.632 175.973 177.584 0.036 0.000 1.075 86 A CA -0.520 51.516 52.037 -0.001 0.000 0.714 86 A CB 1.847 20.839 19.000 -0.013 0.000 1.299 86 A HN 0.582 nan 8.150 nan 0.000 0.407 87 L N 0.515 121.760 121.223 0.037 0.000 2.362 87 L HA 0.835 5.174 4.340 -0.002 0.000 0.275 87 L C -0.496 176.398 176.870 0.039 0.000 0.998 87 L CA -0.202 54.670 54.840 0.053 0.000 0.820 87 L CB 1.910 44.005 42.059 0.060 0.000 1.270 87 L HN 0.616 nan 8.230 nan 0.000 0.415 88 K N 5.815 126.238 120.400 0.039 0.000 2.501 88 K HA 0.733 5.052 4.320 -0.002 0.000 0.252 88 K C -2.897 173.714 176.600 0.018 0.000 0.934 88 K CA -1.438 54.863 56.287 0.024 0.000 0.797 88 K CB 2.151 34.662 32.500 0.018 0.000 1.270 88 K HN 0.640 nan 8.250 nan 0.000 0.431 89 P HA 0.287 nan 4.420 nan 0.000 0.273 89 P C -1.067 176.244 177.300 0.019 0.000 1.250 89 P CA 0.008 63.114 63.100 0.010 0.000 0.793 89 P CB 0.532 32.234 31.700 0.004 0.000 1.011 90 D N 0.488 120.898 120.400 0.016 0.000 2.476 90 D HA 0.325 4.964 4.640 -0.002 0.000 0.251 90 D C -2.212 174.097 176.300 0.015 0.000 1.291 90 D CA -1.786 52.227 54.000 0.021 0.000 0.939 90 D CB 0.486 41.299 40.800 0.021 0.000 1.221 90 D HN 0.183 nan 8.370 nan 0.000 0.567 91 P HA 0.627 nan 4.420 nan 0.000 0.276 91 P C -1.226 176.088 177.300 0.024 0.000 1.261 91 P CA -0.750 62.366 63.100 0.026 0.000 0.800 91 P CB 1.205 32.919 31.700 0.023 0.000 1.066 92 A N 0.930 123.771 122.820 0.036 0.000 2.330 92 A HA 0.469 4.788 4.320 -0.002 0.000 0.313 92 A C 0.139 177.745 177.584 0.038 0.000 1.124 92 A CA -0.500 51.555 52.037 0.030 0.000 0.774 92 A CB 0.821 19.841 19.000 0.035 0.000 1.198 92 A HN 0.613 nan 8.150 nan 0.000 0.465 93 D N 1.150 121.564 120.400 0.024 0.000 2.398 93 D HA 0.308 4.947 4.640 -0.002 0.000 0.210 93 D C 1.053 177.368 176.300 0.025 0.000 1.094 93 D CA 0.733 54.750 54.000 0.030 0.000 0.839 93 D CB 0.197 41.007 40.800 0.015 0.000 0.963 93 D HN 1.410 nan 8.370 nan 0.000 0.506 94 G N 0.423 109.229 108.800 0.010 0.000 2.199 94 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.254 94 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.254 94 G C 1.129 176.017 174.900 -0.020 0.000 0.982 94 G CA 0.808 45.904 45.100 -0.006 0.000 0.632 94 G HN 0.668 nan 8.290 nan 0.000 0.529 95 T N -2.411 112.134 114.554 -0.014 0.000 3.107 95 T HA 0.721 5.070 4.350 -0.002 0.000 0.249 95 T C 0.807 175.491 174.700 -0.026 0.000 1.096 95 T CA 1.334 63.423 62.100 -0.018 0.000 1.012 95 T CB 0.592 69.454 68.868 -0.011 0.000 0.977 95 T HN 1.790 nan 8.240 nan 0.000 0.527 96 A N 0.658 123.458 122.820 -0.033 0.000 2.527 96 A HA 0.639 4.958 4.320 -0.002 0.000 0.293 96 A C -1.258 176.289 177.584 -0.062 0.000 1.117 96 A CA -0.933 51.081 52.037 -0.039 0.000 0.723 96 A CB 1.001 19.985 19.000 -0.027 0.000 1.313 96 A HN 0.223 nan 8.150 nan 0.000 0.411 97 D N 0.602 120.962 120.400 -0.067 0.000 2.472 97 D HA 0.320 4.959 4.640 -0.002 0.000 0.237 97 D C -0.287 175.958 176.300 -0.090 0.000 1.141 97 D CA 1.115 55.057 54.000 -0.097 0.000 0.875 97 D CB 0.449 41.202 40.800 -0.077 0.000 1.192 97 D HN 0.379 nan 8.370 nan 0.000 0.450 98 I N 1.049 121.535 120.570 -0.140 0.000 2.441 98 I HA 0.257 4.426 4.170 -0.002 0.000 0.295 98 I C 0.369 176.449 176.117 -0.062 0.000 0.994 98 I CA -0.585 60.660 61.300 -0.092 0.000 1.144 98 I CB 1.930 39.862 38.000 -0.114 0.000 1.314 98 I HN 0.279 nan 8.210 nan 0.000 0.445 99 T N 4.600 119.164 114.554 0.017 0.000 2.861 99 T HA 0.700 5.049 4.350 -0.002 0.000 0.287 99 T C -0.834 173.936 174.700 0.117 0.000 1.003 99 T CA -0.754 61.388 62.100 0.069 0.000 0.977 99 T CB 1.333 70.231 68.868 0.050 0.000 0.996 99 T HN 0.338 nan 8.240 nan 0.000 0.448 100 L N 3.672 125.003 121.223 0.180 0.000 2.305 100 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 100 L C 0.402 177.360 176.870 0.146 0.000 1.013 100 L CA -0.780 54.161 54.840 0.168 0.000 0.819 100 L CB 2.041 44.226 42.059 0.210 0.000 1.227 100 L HN 1.011 nan 8.230 nan 0.000 0.417 101 T N -0.612 114.010 114.554 0.113 0.000 2.856 101 T HA 0.566 4.915 4.350 -0.002 0.000 0.283 101 T C -0.844 173.933 174.700 0.127 0.000 1.008 101 T CA -0.568 61.599 62.100 0.112 0.000 0.997 101 T CB 1.916 70.824 68.868 0.065 0.000 0.992 101 T HN 0.218 nan 8.240 nan 0.000 0.454 102 F N 2.123 122.094 119.950 0.036 0.000 2.402 102 F HA 0.510 5.036 4.527 -0.001 0.000 0.355 102 F C -0.143 175.672 175.800 0.025 0.000 1.123 102 F CA -0.432 57.584 58.000 0.027 0.000 1.021 102 F CB 1.496 40.509 39.000 0.022 0.000 1.160 102 F HN 0.680 nan 8.300 nan 0.000 0.451 103 T N 7.455 121.877 114.554 -0.221 0.000 2.743 103 T HA 0.278 4.627 4.350 -0.002 0.000 0.292 103 T C 0.588 175.239 174.700 -0.082 0.000 0.972 103 T CA -0.504 61.549 62.100 -0.078 0.000 0.967 103 T CB 0.763 69.567 68.868 -0.107 0.000 0.926 103 T HN 0.521 nan 8.240 nan 0.000 0.459 104 M N 3.200 122.868 119.600 0.114 0.000 3.709 104 M HA 0.184 4.663 4.480 -0.002 0.000 0.202 104 M C 1.794 178.138 176.300 0.073 0.000 1.360 104 M CA -0.299 55.106 55.300 0.176 0.000 1.600 104 M CB -0.231 32.494 32.600 0.208 0.000 1.061 104 M HN 0.840 nan 8.290 nan 0.000 0.575 105 G N 0.261 109.067 108.800 0.010 0.000 2.471 105 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.219 105 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.219 105 G C 1.286 176.196 174.900 0.016 0.000 1.125 105 G CA 0.679 45.780 45.100 0.002 0.000 0.775 105 G HN 0.695 nan 8.290 nan 0.000 0.548 106 G N -0.227 108.596 108.800 0.038 0.000 3.042 106 G HA2 0.486 4.445 3.960 -0.002 0.000 0.212 106 G HA3 0.486 4.445 3.960 -0.002 0.000 0.212 106 G C 0.704 175.634 174.900 0.049 0.000 1.166 106 G CA 0.703 45.829 45.100 0.044 0.000 0.767 106 G HN 0.640 nan 8.290 nan 0.000 0.546 107 A N -0.033 122.819 122.820 0.053 0.000 2.259 107 A HA 0.744 5.063 4.320 -0.002 0.000 0.278 107 A C 1.107 178.692 177.584 0.002 0.000 1.107 107 A CA 0.203 52.261 52.037 0.036 0.000 0.828 107 A CB 0.124 19.148 19.000 0.041 0.000 1.111 107 A HN 0.460 nan 8.150 nan 0.000 0.498 108 G N -1.130 107.655 108.800 -0.025 0.000 2.611 108 G HA2 0.406 4.365 3.960 -0.002 0.000 0.273 108 G HA3 0.406 4.365 3.960 -0.002 0.000 0.273 108 G C -1.752 173.120 174.900 -0.046 0.000 1.305 108 G CA -0.523 44.547 45.100 -0.050 0.000 1.010 108 G HN 0.423 nan 8.290 nan 0.000 0.509 109 P HA -0.027 nan 4.420 nan 0.000 0.218 109 P C 2.019 179.306 177.300 -0.021 0.000 1.149 109 P CA 1.018 64.101 63.100 -0.028 0.000 0.817 109 P CB 0.146 31.830 31.700 -0.027 0.000 0.785 110 K N -1.080 119.290 120.400 -0.049 0.000 2.097 110 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 110 K C 1.614 178.207 176.600 -0.011 0.000 1.050 110 K CA 1.131 57.401 56.287 -0.028 0.000 0.938 110 K CB -1.060 31.370 32.500 -0.117 0.000 0.718 110 K HN 0.263 nan 8.250 nan 0.000 0.442 111 N N -0.052 118.621 118.700 -0.045 0.000 2.205 111 N HA 0.072 4.811 4.740 -0.002 0.000 0.201 111 N C 0.133 175.658 175.510 0.025 0.000 1.128 111 N CA 0.017 53.065 53.050 -0.004 0.000 0.867 111 N CB 0.415 38.882 38.487 -0.034 0.000 0.996 111 N HN 0.329 nan 8.380 nan 0.000 0.503 112 K N 0.444 120.852 120.400 0.014 0.000 2.451 112 K HA 0.181 4.501 4.320 -0.002 0.000 0.280 112 K C 1.012 177.631 176.600 0.030 0.000 1.020 112 K CA 1.042 57.343 56.287 0.023 0.000 1.008 112 K CB 0.146 32.653 32.500 0.011 0.000 0.917 112 K HN 0.209 nan 8.250 nan 0.000 0.478 113 G N 2.666 111.486 108.800 0.034 0.000 2.179 113 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 113 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 113 G C -0.235 174.692 174.900 0.044 0.000 0.977 113 G CA 0.145 45.264 45.100 0.031 0.000 0.641 113 G HN 0.521 nan 8.290 nan 0.000 0.533 114 K N 0.084 120.521 120.400 0.061 0.000 2.098 114 K HA 0.763 5.082 4.320 -0.002 0.000 0.257 114 K C 0.367 177.024 176.600 0.094 0.000 0.999 114 K CA -0.500 55.832 56.287 0.075 0.000 0.924 114 K CB 1.380 33.931 32.500 0.084 0.000 1.028 114 K HN 0.335 nan 8.250 nan 0.000 0.466 115 I N 2.446 123.072 120.570 0.093 0.000 2.499 115 I HA 0.344 4.513 4.170 -0.002 0.000 0.288 115 I C -0.292 175.893 176.117 0.114 0.000 1.048 115 I CA -0.699 60.665 61.300 0.106 0.000 1.062 115 I CB 1.676 39.719 38.000 0.072 0.000 1.238 115 I HN 0.295 nan 8.210 nan 0.000 0.426 116 I N 5.062 125.723 120.570 0.151 0.000 2.331 116 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 116 I C -0.237 175.960 176.117 0.133 0.000 0.998 116 I CA -0.056 61.321 61.300 0.129 0.000 1.267 116 I CB 1.624 39.696 38.000 0.121 0.000 1.386 116 I HN 0.509 nan 8.210 nan 0.000 0.476 117 T N 7.362 121.981 114.554 0.110 0.000 2.809 117 T HA 0.516 4.865 4.350 -0.002 0.000 0.284 117 T C -0.271 174.509 174.700 0.132 0.000 0.992 117 T CA -0.513 61.655 62.100 0.113 0.000 0.957 117 T CB 0.986 69.906 68.868 0.088 0.000 0.942 117 T HN 0.265 nan 8.240 nan 0.000 0.439 118 L N 3.480 124.808 121.223 0.176 0.000 2.282 118 L HA 0.542 4.881 4.340 -0.002 0.000 0.288 118 L C 0.182 177.228 176.870 0.293 0.000 1.033 118 L CA -0.682 54.319 54.840 0.269 0.000 0.807 118 L CB 1.238 43.484 42.059 0.312 0.000 1.209 118 L HN 0.568 nan 8.230 nan 0.000 0.423 119 T N 2.953 117.643 114.554 0.227 0.000 2.807 119 T HA 0.370 4.719 4.350 -0.002 0.000 0.279 119 T C -0.299 174.294 174.700 -0.178 0.000 0.993 119 T CA -0.587 61.534 62.100 0.035 0.000 0.970 119 T CB 1.941 70.814 68.868 0.009 0.000 0.950 119 T HN 0.451 nan 8.240 nan 0.000 0.441 120 R N 2.807 122.961 120.500 -0.578 0.000 2.246 120 R HA 0.389 4.728 4.340 -0.002 0.000 0.332 120 R C -0.295 175.720 176.300 -0.476 0.000 0.974 120 R CA -0.526 54.987 56.100 -0.978 0.000 0.837 120 R CB 0.433 29.710 30.300 -1.704 0.000 1.145 120 R HN 0.763 nan 8.270 nan 0.000 0.467 121 T N 1.841 116.202 114.554 -0.323 0.000 2.794 121 T HA 0.240 4.589 4.350 -0.002 0.000 0.296 121 T C 1.360 175.955 174.700 -0.175 0.000 0.949 121 T CA -0.414 61.573 62.100 -0.188 0.000 1.101 121 T CB 1.795 70.594 68.868 -0.114 0.000 0.905 121 T HN 0.623 nan 8.240 nan 0.000 0.516 122 A N 2.895 125.635 122.820 -0.133 0.000 2.015 122 A HA 0.247 4.566 4.320 -0.002 0.000 0.219 122 A C 2.498 180.039 177.584 -0.071 0.000 1.163 122 A CA 1.150 53.125 52.037 -0.103 0.000 0.646 122 A CB -1.067 17.887 19.000 -0.077 0.000 0.806 122 A HN 1.082 nan 8.150 nan 0.000 0.448 123 A N 0.598 123.381 122.820 -0.061 0.000 1.969 123 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 123 A C 1.496 179.057 177.584 -0.037 0.000 1.169 123 A CA 1.938 53.950 52.037 -0.041 0.000 0.635 123 A CB -0.294 18.686 19.000 -0.034 0.000 0.810 123 A HN 0.640 nan 8.150 nan 0.000 0.445 124 D N -4.486 115.885 120.400 -0.048 0.000 2.514 124 D HA 0.292 4.931 4.640 -0.002 0.000 0.225 124 D C 1.049 177.324 176.300 -0.041 0.000 1.159 124 D CA 0.776 54.755 54.000 -0.035 0.000 0.823 124 D CB -0.645 40.139 40.800 -0.025 0.000 1.097 124 D HN 0.746 nan 8.370 nan 0.000 0.519 125 G N 0.710 109.462 108.800 -0.081 0.000 2.153 125 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.252 125 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.252 125 G C -0.071 174.764 174.900 -0.108 0.000 0.994 125 G CA 0.502 45.543 45.100 -0.098 0.000 0.698 125 G HN 0.401 nan 8.290 nan 0.000 0.521 126 L N -1.171 119.985 121.223 -0.111 0.000 2.357 126 L HA 0.694 5.033 4.340 -0.002 0.000 0.273 126 L C 0.372 177.180 176.870 -0.104 0.000 1.080 126 L CA -1.046 53.779 54.840 -0.024 0.000 0.803 126 L CB 0.841 42.906 42.059 0.009 0.000 1.174 126 L HN 0.166 nan 8.230 nan 0.000 0.443 127 W N 1.276 122.582 121.300 0.011 0.000 2.551 127 W HA 0.507 5.166 4.660 -0.002 0.000 0.330 127 W C -0.204 176.322 176.519 0.012 0.000 1.063 127 W CA -0.402 56.950 57.345 0.013 0.000 1.222 127 W CB 1.868 31.336 29.460 0.013 0.000 1.349 127 W HN 0.293 nan 8.180 nan 0.000 0.536 128 K N 0.735 121.292 120.400 0.262 0.000 2.443 128 K HA 0.825 5.144 4.320 -0.002 0.000 0.251 128 K C -1.410 175.294 176.600 0.174 0.000 0.972 128 K CA -0.976 55.411 56.287 0.167 0.000 0.833 128 K CB 1.271 33.827 32.500 0.092 0.000 1.317 128 K HN 0.711 nan 8.250 nan 0.000 0.441 129 c N 2.545 121.216 118.600 0.118 0.000 2.364 129 c HA 0.842 5.411 4.570 -0.002 0.000 0.324 129 c C -0.288 173.846 174.090 0.075 0.000 1.234 129 c CA 0.524 56.913 56.329 0.099 0.000 1.417 129 c CB -0.041 42.514 42.510 0.074 0.000 2.101 129 c HN 1.224 nan 8.230 nan 0.000 0.466 130 T N 2.343 116.942 114.554 0.074 0.000 2.907 130 T HA 0.791 5.140 4.350 -0.002 0.000 0.292 130 T C -0.573 174.165 174.700 0.064 0.000 1.043 130 T CA -0.520 61.617 62.100 0.060 0.000 1.003 130 T CB 1.742 70.641 68.868 0.053 0.000 1.084 130 T HN 0.895 nan 8.240 nan 0.000 0.483 131 S N 0.140 115.875 115.700 0.058 0.000 2.546 131 S HA 0.498 4.967 4.470 -0.002 0.000 0.274 131 S C -0.798 173.837 174.600 0.059 0.000 1.121 131 S CA -0.629 57.610 58.200 0.065 0.000 0.887 131 S CB 1.561 64.802 63.200 0.067 0.000 1.094 131 S HN 0.907 nan 8.310 nan 0.000 0.474 132 D N 2.053 122.491 120.400 0.064 0.000 2.402 132 D HA 0.142 4.781 4.640 -0.002 0.000 0.216 132 D C 0.286 176.628 176.300 0.069 0.000 1.128 132 D CA -0.134 53.901 54.000 0.057 0.000 0.833 132 D CB -0.150 40.680 40.800 0.050 0.000 0.971 132 D HN 0.534 nan 8.370 nan 0.000 0.503 133 Q N 0.731 120.583 119.800 0.087 0.000 2.479 133 Q HA 0.073 4.412 4.340 -0.002 0.000 0.267 133 Q C -0.192 175.872 176.000 0.107 0.000 1.071 133 Q CA -0.077 55.799 55.803 0.122 0.000 0.935 133 Q CB 0.529 29.364 28.738 0.160 0.000 1.295 133 Q HN 0.181 nan 8.270 nan 0.000 0.476 134 D N 1.651 122.137 120.400 0.144 0.000 2.525 134 D HA -0.040 4.599 4.640 -0.002 0.000 0.235 134 D C 1.264 177.547 176.300 -0.029 0.000 1.137 134 D CA 0.827 54.862 54.000 0.058 0.000 0.868 134 D CB 0.621 41.468 40.800 0.078 0.000 1.180 134 D HN 0.753 nan 8.370 nan 0.000 0.465 135 E N 2.682 122.841 120.200 -0.069 0.000 2.147 135 E HA -0.305 4.044 4.350 -0.002 0.000 0.199 135 E C 1.708 178.219 176.600 -0.148 0.000 1.005 135 E CA 2.035 58.389 56.400 -0.077 0.000 0.810 135 E CB -0.962 28.698 29.700 -0.067 0.000 0.736 135 E HN 0.776 nan 8.360 nan 0.000 0.460 136 Q N -1.651 117.953 119.800 -0.327 0.000 2.437 136 Q HA 0.021 4.360 4.340 -0.002 0.000 0.210 136 Q C 1.085 176.806 176.000 -0.465 0.000 0.972 136 Q CA 1.379 56.907 55.803 -0.457 0.000 0.903 136 Q CB -0.191 28.179 28.738 -0.613 0.000 0.967 136 Q HN 0.563 nan 8.270 nan 0.000 0.486 137 F N 0.431 120.389 119.950 0.013 0.000 2.682 137 F HA 0.418 4.944 4.527 -0.002 0.000 0.308 137 F C 0.395 176.201 175.800 0.009 0.000 1.093 137 F CA -1.123 56.885 58.000 0.013 0.000 1.244 137 F CB 0.404 39.415 39.000 0.018 0.000 1.052 137 F HN -0.076 nan 8.300 nan 0.000 0.573 138 I N 3.782 124.420 120.570 0.114 0.000 2.533 138 I HA 0.095 4.264 4.170 -0.002 0.000 0.284 138 I C -1.806 174.346 176.117 0.058 0.000 1.109 138 I CA -1.665 59.683 61.300 0.079 0.000 1.412 138 I CB 0.376 38.403 38.000 0.044 0.000 1.396 138 I HN -0.161 nan 8.210 nan 0.000 0.543 139 P HA 0.041 nan 4.420 nan 0.000 0.272 139 P C -0.616 176.693 177.300 0.016 0.000 1.230 139 P CA -0.623 62.492 63.100 0.026 0.000 0.788 139 P CB 0.461 32.165 31.700 0.005 0.000 0.949 140 K N 1.017 121.422 120.400 0.008 0.000 2.511 140 K HA 0.162 4.481 4.320 -0.002 0.000 0.280 140 K C 1.044 177.646 176.600 0.003 0.000 1.008 140 K CA 1.079 57.369 56.287 0.004 0.000 1.050 140 K CB -0.817 31.682 32.500 -0.002 0.000 0.889 140 K HN 0.785 nan 8.250 nan 0.000 0.484 141 G N 2.729 111.534 108.800 0.008 0.000 2.213 141 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.236 141 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.236 141 G C -0.026 174.888 174.900 0.022 0.000 0.991 141 G CA 0.045 45.152 45.100 0.012 0.000 0.629 141 G HN 0.671 nan 8.290 nan 0.000 0.517 142 c N 1.511 120.125 118.600 0.023 0.000 2.365 142 c HA 0.910 5.479 4.570 -0.002 0.000 0.349 142 c C 0.944 175.051 174.090 0.030 0.000 1.191 142 c CA 0.181 56.530 56.329 0.033 0.000 2.114 142 c CB 1.317 43.849 42.510 0.036 0.000 2.367 142 c HN 1.048 nan 8.230 nan 0.000 0.530 143 S N 1.752 117.472 115.700 0.034 0.000 2.715 143 S HA 0.678 5.147 4.470 -0.002 0.000 0.307 143 S C -0.524 174.094 174.600 0.030 0.000 1.119 143 S CA -0.783 57.433 58.200 0.027 0.000 0.937 143 S CB 0.984 64.199 63.200 0.025 0.000 1.150 143 S HN 0.769 nan 8.310 nan 0.000 0.521 144 R N 0.000 120.514 120.500 0.024 0.000 2.786 144 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 144 R CA 0.000 56.115 56.100 0.025 0.000 0.921 144 R CB 0.000 30.311 30.300 0.018 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535