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 2va0_1_E DATA FIRST_RESID 49 DATA SEQUENCE SPAKRLLFQM VGNAINRNTQ QLTQDLRAMP NWSLRFVYIV DRNNQDLLKR DATA SEQUENCE PLPPGIMVLA PRLTAKHPYD KVQDRNRKLY GRHITLNDGN SVKVVTISAG DATA SEQUENCE RDEGPDRDII WEMFLENLEH 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.499 174.600 -0.169 0.000 1.055 49 S CA 0.000 58.109 58.200 -0.151 0.000 1.107 49 S CB 0.000 63.152 63.200 -0.081 0.000 0.593 50 P HA 0.040 nan 4.420 nan 0.000 0.215 50 P C 1.374 178.591 177.300 -0.139 0.000 1.157 50 P CA 1.969 65.002 63.100 -0.112 0.000 0.868 50 P CB -0.132 31.513 31.700 -0.090 0.000 0.788 51 A N -0.313 122.418 122.820 -0.149 0.000 1.972 51 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 51 A C 2.274 179.679 177.584 -0.299 0.000 1.169 51 A CA 1.898 53.861 52.037 -0.124 0.000 0.635 51 A CB -1.094 17.952 19.000 0.076 0.000 0.810 51 A HN 0.161 nan 8.150 nan 0.000 0.446 52 K N -0.484 119.531 120.400 -0.642 0.000 2.103 52 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 52 K C 2.210 178.685 176.600 -0.208 0.000 1.052 52 K CA 1.028 56.924 56.287 -0.653 0.000 0.945 52 K CB -0.147 31.897 32.500 -0.759 0.000 0.722 52 K HN 0.395 nan 8.250 nan 0.000 0.443 53 R N 0.316 120.708 120.500 -0.179 0.000 2.115 53 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 53 R C 2.339 178.651 176.300 0.020 0.000 1.111 53 R CA 0.984 57.024 56.100 -0.100 0.000 0.976 53 R CB -0.336 29.876 30.300 -0.146 0.000 0.870 53 R HN 0.201 nan 8.270 nan 0.000 0.445 54 L N 1.126 122.341 121.223 -0.014 0.000 2.017 54 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 54 L C 2.119 179.030 176.870 0.069 0.000 1.073 54 L CA 1.444 56.300 54.840 0.026 0.000 0.745 54 L CB -0.606 41.456 42.059 0.005 0.000 0.894 54 L HN 0.084 nan 8.230 nan 0.000 0.432 55 L N -0.882 120.383 121.223 0.070 0.000 2.013 55 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 55 L C 2.353 179.302 176.870 0.132 0.000 1.073 55 L CA 2.259 57.166 54.840 0.113 0.000 0.753 55 L CB -0.979 41.175 42.059 0.158 0.000 0.890 55 L HN 0.413 nan 8.230 nan 0.000 0.432 56 F N -0.110 119.827 119.950 -0.022 0.000 2.043 56 F HA -0.319 4.208 4.527 0.001 0.000 0.297 56 F C 2.531 178.316 175.800 -0.024 0.000 1.121 56 F CA 2.148 60.130 58.000 -0.030 0.000 1.199 56 F CB -0.314 38.654 39.000 -0.054 0.000 0.968 56 F HN 0.214 nan 8.300 nan 0.000 0.478 57 Q N -0.159 119.831 119.800 0.317 0.000 2.061 57 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 57 Q C 2.291 178.303 176.000 0.019 0.000 0.984 57 Q CA 2.197 58.097 55.803 0.161 0.000 0.846 57 Q CB -0.704 28.114 28.738 0.134 0.000 0.902 57 Q HN 0.517 nan 8.270 nan 0.000 0.421 58 M N 0.237 119.853 119.600 0.028 0.000 2.086 58 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 58 M C 2.151 178.432 176.300 -0.032 0.000 1.067 58 M CA 1.183 56.483 55.300 -0.001 0.000 1.116 58 M CB -0.133 32.477 32.600 0.017 0.000 1.348 58 M HN -0.025 nan 8.290 nan 0.000 0.407 59 V N -0.315 119.571 119.914 -0.047 0.000 2.343 59 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 59 V C 2.444 178.461 176.094 -0.129 0.000 1.051 59 V CA 1.989 64.243 62.300 -0.077 0.000 1.036 59 V CB -1.782 29.997 31.823 -0.074 0.000 0.654 59 V HN 0.695 nan 8.190 nan 0.000 0.451 60 G N 0.159 108.836 108.800 -0.205 0.000 2.469 60 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.220 60 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.220 60 G C 1.512 176.341 174.900 -0.119 0.000 1.136 60 G CA 1.181 46.151 45.100 -0.217 0.000 0.759 60 G HN 0.567 nan 8.290 nan 0.000 0.562 61 N N 1.030 119.681 118.700 -0.081 0.000 2.207 61 N HA 0.012 4.751 4.740 -0.001 0.000 0.182 61 N C 2.526 178.004 175.510 -0.053 0.000 1.020 61 N CA 1.093 54.111 53.050 -0.054 0.000 0.858 61 N CB -0.184 38.281 38.487 -0.037 0.000 0.991 61 N HN 0.219 nan 8.380 nan 0.000 0.427 62 A N 1.226 124.014 122.820 -0.053 0.000 1.972 62 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 62 A C 2.116 179.668 177.584 -0.052 0.000 1.169 62 A CA 0.700 52.709 52.037 -0.048 0.000 0.635 62 A CB -0.607 18.367 19.000 -0.043 0.000 0.810 62 A HN 0.380 nan 8.150 nan 0.000 0.446 63 I N 0.187 120.719 120.570 -0.062 0.000 2.567 63 I HA -0.146 4.023 4.170 -0.001 0.000 0.257 63 I C 0.764 176.851 176.117 -0.050 0.000 1.184 63 I CA 1.117 62.381 61.300 -0.061 0.000 1.451 63 I CB -0.226 37.732 38.000 -0.070 0.000 1.089 63 I HN 0.193 nan 8.210 nan 0.000 0.441 64 N N 1.342 120.014 118.700 -0.048 0.000 2.327 64 N HA 0.159 4.898 4.740 -0.001 0.000 0.231 64 N C -0.365 175.125 175.510 -0.034 0.000 1.130 64 N CA 0.138 53.165 53.050 -0.039 0.000 0.845 64 N CB 0.216 38.680 38.487 -0.038 0.000 1.073 64 N HN 0.360 nan 8.380 nan 0.000 0.496 65 R N 0.364 120.843 120.500 -0.035 0.000 2.837 65 R HA 0.313 4.652 4.340 -0.001 0.000 0.271 65 R C -0.302 175.981 176.300 -0.029 0.000 0.993 65 R CA -0.793 55.289 56.100 -0.030 0.000 0.931 65 R CB 1.296 31.577 30.300 -0.031 0.000 1.206 65 R HN 0.122 nan 8.270 nan 0.000 0.474 66 N N -1.152 117.533 118.700 -0.024 0.000 2.491 66 N HA 0.187 4.926 4.740 -0.001 0.000 0.279 66 N C 0.482 175.979 175.510 -0.022 0.000 1.236 66 N CA -0.578 52.459 53.050 -0.022 0.000 0.982 66 N CB 0.124 38.600 38.487 -0.018 0.000 1.194 66 N HN 0.295 nan 8.380 nan 0.000 0.582 67 T N -0.104 114.439 114.554 -0.019 0.000 2.652 67 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 67 T C 1.491 176.182 174.700 -0.015 0.000 1.039 67 T CA 1.786 63.875 62.100 -0.017 0.000 1.153 67 T CB -0.400 68.460 68.868 -0.013 0.000 0.863 67 T HN 0.492 nan 8.240 nan 0.000 0.428 68 Q N 0.942 120.734 119.800 -0.013 0.000 2.061 68 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 68 Q C 2.567 178.558 176.000 -0.015 0.000 0.984 68 Q CA 1.557 57.352 55.803 -0.012 0.000 0.846 68 Q CB -0.260 28.472 28.738 -0.010 0.000 0.902 68 Q HN 0.580 nan 8.270 nan 0.000 0.421 69 Q N -0.321 119.469 119.800 -0.016 0.000 2.061 69 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 69 Q C 2.032 178.019 176.000 -0.021 0.000 0.984 69 Q CA 1.241 57.033 55.803 -0.018 0.000 0.846 69 Q CB -0.251 28.476 28.738 -0.019 0.000 0.902 69 Q HN 0.268 nan 8.270 nan 0.000 0.421 70 L N 0.400 121.610 121.223 -0.022 0.000 2.131 70 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 70 L C 2.049 178.905 176.870 -0.024 0.000 1.092 70 L CA 1.820 56.645 54.840 -0.025 0.000 0.759 70 L CB -0.612 41.431 42.059 -0.026 0.000 0.903 70 L HN 0.152 nan 8.230 nan 0.000 0.435 71 T N -0.615 113.927 114.554 -0.020 0.000 2.708 71 T HA -0.206 4.143 4.350 -0.001 0.000 0.266 71 T C 1.749 176.435 174.700 -0.023 0.000 1.037 71 T CA 1.803 63.892 62.100 -0.019 0.000 1.146 71 T CB -0.203 68.656 68.868 -0.014 0.000 0.865 71 T HN 0.524 nan 8.240 nan 0.000 0.435 72 Q N 1.180 120.968 119.800 -0.021 0.000 2.079 72 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 72 Q C 2.046 178.030 176.000 -0.025 0.000 0.974 72 Q CA 1.644 57.434 55.803 -0.021 0.000 0.840 72 Q CB -0.500 28.228 28.738 -0.016 0.000 0.898 72 Q HN 0.689 nan 8.270 nan 0.000 0.430 73 D N 1.283 121.666 120.400 -0.027 0.000 2.178 73 D HA -0.162 4.477 4.640 -0.001 0.000 0.202 73 D C 1.746 178.022 176.300 -0.041 0.000 0.974 73 D CA 0.496 54.477 54.000 -0.031 0.000 0.841 73 D CB -0.228 40.554 40.800 -0.029 0.000 0.953 73 D HN 0.065 nan 8.370 nan 0.000 0.478 74 L N 0.545 121.742 121.223 -0.044 0.000 2.056 74 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 74 L C 2.219 179.047 176.870 -0.069 0.000 1.078 74 L CA 1.561 56.364 54.840 -0.061 0.000 0.749 74 L CB -0.349 41.676 42.059 -0.058 0.000 0.901 74 L HN -0.116 nan 8.230 nan 0.000 0.433 75 R N -0.657 119.812 120.500 -0.052 0.000 2.120 75 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 75 R C 2.010 178.283 176.300 -0.046 0.000 1.123 75 R CA 1.159 57.231 56.100 -0.048 0.000 0.975 75 R CB -0.290 29.990 30.300 -0.032 0.000 0.866 75 R HN 0.497 nan 8.270 nan 0.000 0.446 76 A N 0.435 123.231 122.820 -0.040 0.000 2.168 76 A HA 0.039 4.358 4.320 -0.001 0.000 0.215 76 A C 0.885 178.445 177.584 -0.041 0.000 1.152 76 A CA 0.323 52.341 52.037 -0.031 0.000 0.716 76 A CB -0.205 18.782 19.000 -0.023 0.000 0.794 76 A HN 0.251 nan 8.150 nan 0.000 0.465 77 M N 1.255 120.814 119.600 -0.069 0.000 2.240 77 M HA 0.202 4.681 4.480 -0.001 0.000 0.333 77 M C -2.101 174.128 176.300 -0.119 0.000 1.110 77 M CA -1.601 53.638 55.300 -0.102 0.000 1.173 77 M CB 0.287 32.801 32.600 -0.144 0.000 1.458 77 M HN 0.022 nan 8.290 nan 0.000 0.458 78 P HA 0.117 nan 4.420 nan 0.000 0.275 78 P C -0.584 176.575 177.300 -0.234 0.000 1.228 78 P CA -0.166 62.862 63.100 -0.120 0.000 0.786 78 P CB 0.440 32.110 31.700 -0.050 0.000 0.927 79 N N 2.021 120.672 118.700 -0.081 0.000 2.061 79 N HA -0.160 4.579 4.740 -0.001 0.000 0.193 79 N C 1.735 177.182 175.510 -0.104 0.000 1.030 79 N CA 1.461 54.466 53.050 -0.075 0.000 0.856 79 N CB -0.831 37.671 38.487 0.024 0.000 1.023 79 N HN 0.680 nan 8.380 nan 0.000 0.424 80 W N 1.697 123.000 121.300 0.006 0.000 2.374 80 W HA -0.065 4.595 4.660 0.000 0.000 0.288 80 W C 1.626 178.180 176.519 0.058 0.000 1.218 80 W CA 1.404 58.763 57.345 0.022 0.000 1.245 80 W CB -1.216 28.292 29.460 0.079 0.000 1.126 80 W HN 0.120 nan 8.180 nan 0.000 0.545 81 S N 1.285 116.236 115.700 -1.249 0.000 2.414 81 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 81 S C 2.067 176.427 174.600 -0.400 0.000 1.022 81 S CA 0.965 58.577 58.200 -0.980 0.000 0.958 81 S CB -1.035 61.509 63.200 -1.093 0.000 0.797 81 S HN 0.330 nan 8.310 nan 0.000 0.493 82 L N 1.321 122.304 121.223 -0.401 0.000 2.079 82 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 82 L C 3.057 179.664 176.870 -0.438 0.000 1.081 82 L CA 1.327 55.955 54.840 -0.353 0.000 0.752 82 L CB -0.490 41.395 42.059 -0.289 0.000 0.896 82 L HN 0.360 nan 8.230 nan 0.000 0.433 83 R N -0.084 120.142 120.500 -0.458 0.000 2.316 83 R HA -0.196 4.143 4.340 -0.001 0.000 0.232 83 R C 1.270 177.195 176.300 -0.625 0.000 1.137 83 R CA 1.388 57.153 56.100 -0.559 0.000 1.012 83 R CB -0.057 29.827 30.300 -0.694 0.000 0.859 83 R HN 0.347 nan 8.270 nan 0.000 0.474 84 F N -1.085 118.816 119.950 -0.082 0.000 2.706 84 F HA 0.194 4.720 4.527 -0.002 0.000 0.313 84 F C -0.130 175.666 175.800 -0.007 0.000 1.096 84 F CA -0.684 57.322 58.000 0.010 0.000 1.219 84 F CB 1.132 40.139 39.000 0.012 0.000 1.051 84 F HN -0.274 nan 8.300 nan 0.000 0.568 85 V N -1.017 118.861 119.914 -0.061 0.000 2.709 85 V HA 0.477 4.596 4.120 -0.001 0.000 0.308 85 V C -1.263 174.633 176.094 -0.329 0.000 1.062 85 V CA -1.306 60.960 62.300 -0.056 0.000 0.901 85 V CB 1.468 33.245 31.823 -0.078 0.000 1.003 85 V HN -0.030 nan 8.190 nan 0.000 0.425 86 Y N 2.932 123.250 120.300 0.030 0.000 2.512 86 Y HA 0.748 5.296 4.550 -0.002 0.000 0.348 86 Y C -0.212 175.698 175.900 0.017 0.000 0.990 86 Y CA -0.937 57.171 58.100 0.014 0.000 1.033 86 Y CB 2.374 40.842 38.460 0.013 0.000 1.259 86 Y HN 0.512 nan 8.280 nan 0.000 0.461 87 I N 3.405 124.054 120.570 0.132 0.000 2.420 87 I HA 0.362 4.531 4.170 -0.001 0.000 0.282 87 I C -1.192 174.971 176.117 0.076 0.000 1.019 87 I CA -0.779 60.568 61.300 0.078 0.000 1.130 87 I CB 1.277 39.295 38.000 0.029 0.000 1.262 87 I HN 0.237 nan 8.210 nan 0.000 0.454 88 V N 5.572 125.529 119.914 0.072 0.000 2.370 88 V HA 0.203 4.322 4.120 -0.001 0.000 0.279 88 V C -0.052 176.065 176.094 0.038 0.000 1.029 88 V CA -0.621 61.714 62.300 0.058 0.000 0.870 88 V CB 1.417 33.272 31.823 0.054 0.000 0.984 88 V HN 0.772 nan 8.190 nan 0.000 0.451 89 D N 4.739 125.157 120.400 0.030 0.000 2.478 89 D HA 0.147 4.786 4.640 -0.001 0.000 0.269 89 D C 1.306 177.623 176.300 0.028 0.000 1.232 89 D CA -0.772 53.240 54.000 0.021 0.000 1.059 89 D CB 0.483 41.292 40.800 0.014 0.000 1.104 89 D HN 0.457 nan 8.370 nan 0.000 0.566 90 R N -0.457 120.059 120.500 0.027 0.000 2.328 90 R HA -0.054 4.286 4.340 -0.001 0.000 0.207 90 R C -0.228 176.088 176.300 0.026 0.000 1.056 90 R CA 0.642 56.762 56.100 0.034 0.000 1.016 90 R CB -0.575 29.745 30.300 0.033 0.000 0.872 90 R HN 0.274 nan 8.270 nan 0.000 0.471 91 N N 1.569 120.281 118.700 0.020 0.000 2.279 91 N HA 0.029 4.768 4.740 -0.001 0.000 0.226 91 N C -0.589 174.929 175.510 0.014 0.000 1.126 91 N CA -0.067 52.992 53.050 0.015 0.000 0.846 91 N CB 0.176 38.670 38.487 0.012 0.000 1.050 91 N HN 0.210 nan 8.380 nan 0.000 0.502 92 N N 1.311 120.022 118.700 0.018 0.000 2.716 92 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 92 N C -0.688 174.829 175.510 0.012 0.000 1.033 92 N CA 0.894 53.952 53.050 0.014 0.000 0.727 92 N CB -0.866 37.625 38.487 0.007 0.000 0.950 92 N HN 0.530 nan 8.380 nan 0.000 0.541 93 Q N 0.346 120.157 119.800 0.019 0.000 2.312 93 Q HA 0.253 4.592 4.340 -0.001 0.000 0.263 93 Q C -0.415 175.609 176.000 0.039 0.000 0.995 93 Q CA -0.686 55.131 55.803 0.024 0.000 0.853 93 Q CB 1.885 30.635 28.738 0.020 0.000 1.300 93 Q HN 0.186 nan 8.270 nan 0.000 0.448 94 D N 1.343 121.779 120.400 0.059 0.000 2.414 94 D HA -0.010 4.629 4.640 -0.001 0.000 0.242 94 D C 0.965 177.299 176.300 0.056 0.000 1.129 94 D CA 0.053 54.109 54.000 0.093 0.000 0.885 94 D CB 0.834 41.739 40.800 0.176 0.000 1.198 94 D HN 0.491 nan 8.370 nan 0.000 0.437 95 L N 2.633 123.881 121.223 0.042 0.000 2.265 95 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 95 L C 1.471 178.347 176.870 0.010 0.000 1.117 95 L CA 0.710 55.560 54.840 0.018 0.000 0.782 95 L CB -0.311 41.751 42.059 0.005 0.000 0.914 95 L HN 0.600 nan 8.230 nan 0.000 0.441 96 L N -0.356 120.874 121.223 0.013 0.000 2.741 96 L HA 0.107 4.447 4.340 -0.001 0.000 0.237 96 L C 0.345 177.226 176.870 0.019 0.000 1.178 96 L CA -0.272 54.571 54.840 0.005 0.000 0.973 96 L CB 0.003 42.053 42.059 -0.015 0.000 1.255 96 L HN 0.139 nan 8.230 nan 0.000 0.498 97 K N -0.196 120.223 120.400 0.031 0.000 3.088 97 K HA -0.187 4.132 4.320 -0.001 0.000 0.273 97 K C 0.010 176.637 176.600 0.045 0.000 1.111 97 K CA 0.830 57.137 56.287 0.032 0.000 0.803 97 K CB -1.914 30.598 32.500 0.019 0.000 1.226 97 K HN 0.459 nan 8.250 nan 0.000 0.485 98 R N 1.390 121.935 120.500 0.075 0.000 2.539 98 R HA 0.215 4.554 4.340 -0.001 0.000 0.275 98 R C -1.821 174.535 176.300 0.094 0.000 1.077 98 R CA -1.535 54.626 56.100 0.102 0.000 1.097 98 R CB 0.320 30.726 30.300 0.176 0.000 1.018 98 R HN -0.007 nan 8.270 nan 0.000 0.483 99 P HA 0.011 nan 4.420 nan 0.000 0.271 99 P C -0.613 176.660 177.300 -0.044 0.000 1.216 99 P CA 0.141 63.247 63.100 0.010 0.000 0.776 99 P CB 0.634 32.336 31.700 0.003 0.000 0.881 100 L N 5.058 126.212 121.223 -0.115 0.000 2.319 100 L HA 0.283 4.622 4.340 -0.001 0.000 0.280 100 L C -1.753 174.961 176.870 -0.261 0.000 1.099 100 L CA -2.019 52.647 54.840 -0.290 0.000 0.828 100 L CB 0.106 42.032 42.059 -0.222 0.000 1.150 100 L HN 0.222 nan 8.230 nan 0.000 0.442 101 P HA 0.142 nan 4.420 nan 0.000 0.269 101 P C -2.473 174.735 177.300 -0.152 0.000 1.209 101 P CA -0.984 61.997 63.100 -0.200 0.000 0.776 101 P CB -0.199 31.392 31.700 -0.183 0.000 0.876 102 P HA 0.171 nan 4.420 nan 0.000 0.268 102 P C 0.959 178.221 177.300 -0.064 0.000 1.205 102 P CA 0.809 63.868 63.100 -0.068 0.000 0.771 102 P CB 0.355 32.029 31.700 -0.043 0.000 0.858 103 G N 2.274 111.038 108.800 -0.061 0.000 2.561 103 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.203 103 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.203 103 G C 0.989 175.852 174.900 -0.062 0.000 1.101 103 G CA 0.107 45.175 45.100 -0.053 0.000 0.711 103 G HN 0.400 nan 8.290 nan 0.000 0.511 104 I N 1.772 122.287 120.570 -0.090 0.000 2.194 104 I HA -0.099 4.070 4.170 -0.001 0.000 0.246 104 I C 2.688 178.767 176.117 -0.063 0.000 1.093 104 I CA 1.636 62.882 61.300 -0.091 0.000 1.355 104 I CB -0.942 36.956 38.000 -0.170 0.000 1.046 104 I HN 0.266 nan 8.210 nan 0.000 0.413 105 M N -0.225 119.336 119.600 -0.066 0.000 2.618 105 M HA 0.028 4.508 4.480 -0.001 0.000 0.240 105 M C 2.003 178.279 176.300 -0.039 0.000 1.123 105 M CA 0.390 55.662 55.300 -0.046 0.000 1.060 105 M CB -0.336 32.237 32.600 -0.045 0.000 1.535 105 M HN 0.050 nan 8.290 nan 0.000 0.507 106 V N -0.173 119.715 119.914 -0.043 0.000 2.535 106 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 106 V C 2.161 178.229 176.094 -0.044 0.000 1.045 106 V CA 0.916 63.191 62.300 -0.042 0.000 1.058 106 V CB -0.478 31.318 31.823 -0.045 0.000 0.689 106 V HN 0.328 nan 8.190 nan 0.000 0.461 107 L N 0.907 122.103 121.223 -0.046 0.000 2.127 107 L HA 0.197 4.536 4.340 -0.001 0.000 0.203 107 L C 2.450 179.303 176.870 -0.029 0.000 1.080 107 L CA 2.127 56.938 54.840 -0.048 0.000 0.768 107 L CB -1.007 41.021 42.059 -0.051 0.000 0.924 107 L HN 0.182 nan 8.230 nan 0.000 0.444 108 A N 0.449 123.260 122.820 -0.015 0.000 1.883 108 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 108 A C 0.002 177.591 177.584 0.009 0.000 1.186 108 A CA 1.940 53.981 52.037 0.008 0.000 0.624 108 A CB -2.128 16.879 19.000 0.011 0.000 0.822 108 A HN 0.433 nan 8.150 nan 0.000 0.444 109 P HA -0.153 nan 4.420 nan 0.000 0.220 109 P C 1.245 178.537 177.300 -0.013 0.000 1.144 109 P CA 1.183 64.279 63.100 -0.007 0.000 0.800 109 P CB -0.134 31.557 31.700 -0.015 0.000 0.772 110 R N -1.135 119.353 120.500 -0.019 0.000 2.153 110 R HA 0.075 4.414 4.340 -0.001 0.000 0.218 110 R C 0.723 177.019 176.300 -0.007 0.000 1.072 110 R CA 0.302 56.386 56.100 -0.026 0.000 0.990 110 R CB -0.511 29.762 30.300 -0.045 0.000 0.889 110 R HN 0.250 nan 8.270 nan 0.000 0.452 111 L N 1.589 122.816 121.223 0.006 0.000 2.361 111 L HA 0.164 4.503 4.340 -0.001 0.000 0.278 111 L C 0.053 176.898 176.870 -0.042 0.000 1.113 111 L CA 0.265 55.124 54.840 0.032 0.000 0.849 111 L CB 1.206 43.317 42.059 0.087 0.000 1.155 111 L HN -0.041 nan 8.230 nan 0.000 0.452 112 T N 0.862 115.332 114.554 -0.140 0.000 2.843 112 T HA 0.404 4.753 4.350 -0.001 0.000 0.302 112 T C 0.822 175.218 174.700 -0.506 0.000 1.232 112 T CA 0.109 62.017 62.100 -0.320 0.000 1.009 112 T CB 1.986 70.812 68.868 -0.070 0.000 1.254 112 T HN 0.585 nan 8.240 nan 0.000 0.504 113 A N 1.351 123.838 122.820 -0.554 0.000 1.908 113 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 113 A C 1.966 179.449 177.584 -0.170 0.000 1.181 113 A CA 1.691 53.562 52.037 -0.278 0.000 0.627 113 A CB -0.390 18.538 19.000 -0.121 0.000 0.818 113 A HN 0.755 nan 8.150 nan 0.000 0.445 114 K N -1.630 118.645 120.400 -0.209 0.000 2.228 114 K HA -0.024 4.295 4.320 -0.001 0.000 0.202 114 K C -0.344 175.835 176.600 -0.703 0.000 1.051 114 K CA 0.880 56.934 56.287 -0.387 0.000 0.960 114 K CB 0.003 32.297 32.500 -0.343 0.000 0.743 114 K HN 0.710 nan 8.250 nan 0.000 0.458 115 H N -0.765 118.284 119.070 -0.034 0.000 2.429 115 H HA 0.130 4.689 4.556 0.006 0.000 0.231 115 H C -2.196 173.141 175.328 0.014 0.000 1.416 115 H CA -1.516 54.533 56.048 0.002 0.000 1.443 115 H CB 1.129 30.886 29.762 -0.008 0.000 1.591 115 H HN 0.017 nan 8.280 nan 0.000 0.507 116 P HA -0.114 nan 4.420 nan 0.000 0.231 116 P C -0.301 177.134 177.300 0.224 0.000 1.168 116 P CA 0.846 64.039 63.100 0.155 0.000 0.779 116 P CB 0.405 32.216 31.700 0.184 0.000 0.844 117 Y N 0.447 120.808 120.300 0.102 0.000 2.429 117 Y HA 0.675 5.222 4.550 -0.005 0.000 0.342 117 Y C -1.093 174.864 175.900 0.095 0.000 1.004 117 Y CA -1.001 57.162 58.100 0.105 0.000 1.075 117 Y CB 1.488 40.009 38.460 0.102 0.000 1.214 117 Y HN -0.291 nan 8.280 nan 0.000 0.455 118 D N 2.987 122.860 120.400 -0.878 0.000 2.653 118 D HA 0.304 4.943 4.640 -0.001 0.000 0.258 118 D C -2.072 173.810 176.300 -0.697 0.000 1.252 118 D CA -0.709 52.886 54.000 -0.675 0.000 0.777 118 D CB 1.723 42.364 40.800 -0.265 0.000 1.339 118 D HN 0.608 nan 8.370 nan 0.000 0.422 119 K N 1.523 121.662 120.400 -0.435 0.000 2.422 119 K HA 0.741 5.060 4.320 -0.001 0.000 0.251 119 K C -2.052 174.383 176.600 -0.275 0.000 0.933 119 K CA -0.794 55.267 56.287 -0.378 0.000 0.798 119 K CB 2.160 34.480 32.500 -0.301 0.000 1.238 119 K HN 0.226 nan 8.250 nan 0.000 0.428 120 V N 2.968 122.711 119.914 -0.285 0.000 2.888 120 V HA 0.314 4.433 4.120 -0.001 0.000 0.309 120 V C -1.441 174.545 176.094 -0.179 0.000 1.114 120 V CA -0.678 61.510 62.300 -0.187 0.000 0.940 120 V CB 2.283 34.026 31.823 -0.133 0.000 1.021 120 V HN 0.840 nan 8.190 nan 0.000 0.426 121 Q N 3.463 123.190 119.800 -0.122 0.000 2.296 121 Q HA 0.452 4.791 4.340 -0.001 0.000 0.257 121 Q C -1.277 174.687 176.000 -0.059 0.000 0.942 121 Q CA 0.062 55.814 55.803 -0.084 0.000 0.939 121 Q CB 1.513 30.216 28.738 -0.058 0.000 1.198 121 Q HN 0.830 nan 8.270 nan 0.000 0.429 122 D N 1.222 121.596 120.400 -0.044 0.000 2.970 122 D HA 0.256 4.896 4.640 -0.001 0.000 0.230 122 D C -0.919 175.375 176.300 -0.011 0.000 1.276 122 D CA -0.425 53.558 54.000 -0.029 0.000 0.910 122 D CB 0.759 41.539 40.800 -0.035 0.000 1.590 122 D HN 0.451 nan 8.370 nan 0.000 0.551 123 R N 2.906 123.402 120.500 -0.006 0.000 3.333 123 R HA -0.241 4.098 4.340 -0.001 0.000 0.256 123 R C -0.281 176.028 176.300 0.015 0.000 1.010 123 R CA 0.560 56.663 56.100 0.004 0.000 0.680 123 R CB -1.913 28.391 30.300 0.007 0.000 1.102 123 R HN 0.676 nan 8.270 nan 0.000 0.440 124 N N -0.534 118.174 118.700 0.012 0.000 2.721 124 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 124 N C -0.833 174.698 175.510 0.035 0.000 1.072 124 N CA 1.601 54.663 53.050 0.021 0.000 0.710 124 N CB -0.245 38.258 38.487 0.026 0.000 0.993 124 N HN 0.371 nan 8.380 nan 0.000 0.547 125 R N -0.022 120.495 120.500 0.028 0.000 2.867 125 R HA 0.487 4.826 4.340 -0.001 0.000 0.268 125 R C -0.007 176.296 176.300 0.006 0.000 1.014 125 R CA -0.628 55.499 56.100 0.046 0.000 0.946 125 R CB 1.218 31.560 30.300 0.069 0.000 1.208 125 R HN 0.056 nan 8.270 nan 0.000 0.477 126 K N 1.506 121.914 120.400 0.012 0.000 2.244 126 K HA 0.520 4.839 4.320 -0.001 0.000 0.260 126 K C -0.673 175.855 176.600 -0.120 0.000 0.951 126 K CA -0.843 55.369 56.287 -0.125 0.000 0.826 126 K CB 1.528 33.957 32.500 -0.118 0.000 1.108 126 K HN 0.111 nan 8.250 nan 0.000 0.433 127 L N 3.163 124.238 121.223 -0.248 0.000 2.346 127 L HA 0.455 4.794 4.340 -0.001 0.000 0.276 127 L C -1.088 175.592 176.870 -0.316 0.000 1.006 127 L CA -0.531 54.237 54.840 -0.121 0.000 0.817 127 L CB 0.808 42.836 42.059 -0.051 0.000 1.272 127 L HN 0.465 nan 8.230 nan 0.000 0.421 128 Y N 0.646 120.974 120.300 0.045 0.000 2.409 128 Y HA 0.796 5.344 4.550 -0.003 0.000 0.343 128 Y C 0.568 176.493 175.900 0.043 0.000 0.973 128 Y CA -0.929 57.194 58.100 0.038 0.000 1.064 128 Y CB 2.469 41.011 38.460 0.137 0.000 1.207 128 Y HN 0.584 nan 8.280 nan 0.000 0.452 129 G N 1.878 110.741 108.800 0.104 0.000 2.667 129 G HA2 0.667 4.627 3.960 -0.001 0.000 0.298 129 G HA3 0.667 4.627 3.960 -0.001 0.000 0.298 129 G C -2.037 172.954 174.900 0.152 0.000 1.377 129 G CA -0.979 44.180 45.100 0.097 0.000 0.964 129 G HN 0.458 nan 8.290 nan 0.000 0.493 130 R N 0.400 121.010 120.500 0.183 0.000 2.510 130 R HA 0.331 4.670 4.340 -0.001 0.000 0.287 130 R C -1.239 175.164 176.300 0.170 0.000 1.084 130 R CA -0.804 55.426 56.100 0.217 0.000 0.934 130 R CB 0.663 31.096 30.300 0.222 0.000 1.201 130 R HN 0.682 nan 8.270 nan 0.000 0.431 131 H N 6.371 125.490 119.070 0.082 0.000 2.580 131 H HA 0.483 5.036 4.556 -0.005 0.000 0.322 131 H C -0.455 174.898 175.328 0.042 0.000 1.082 131 H CA 0.019 56.099 56.048 0.054 0.000 1.383 131 H CB 0.633 30.424 29.762 0.047 0.000 1.450 131 H HN 0.661 nan 8.280 nan 0.000 0.505 132 I N 1.237 121.566 120.570 -0.401 0.000 3.095 132 I HA 0.418 4.587 4.170 -0.001 0.000 0.310 132 I C -1.093 174.797 176.117 -0.378 0.000 1.196 132 I CA -0.963 60.178 61.300 -0.265 0.000 0.985 132 I CB 2.575 40.505 38.000 -0.116 0.000 1.250 132 I HN 0.326 nan 8.210 nan 0.000 0.446 133 T N 4.343 118.784 114.554 -0.188 0.000 2.779 133 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 133 T C 0.098 174.749 174.700 -0.080 0.000 0.987 133 T CA -0.473 61.550 62.100 -0.128 0.000 0.966 133 T CB 1.270 70.107 68.868 -0.052 0.000 0.933 133 T HN 0.364 nan 8.240 nan 0.000 0.442 134 L N 2.860 124.041 121.223 -0.071 0.000 2.479 134 L HA 0.253 4.592 4.340 -0.001 0.000 0.248 134 L C 1.909 178.757 176.870 -0.037 0.000 1.205 134 L CA -0.732 54.077 54.840 -0.052 0.000 0.817 134 L CB 0.275 42.307 42.059 -0.046 0.000 1.162 134 L HN 0.690 nan 8.230 nan 0.000 0.486 135 N N -1.209 117.472 118.700 -0.031 0.000 2.459 135 N HA -0.174 4.565 4.740 -0.001 0.000 0.181 135 N C 0.943 176.442 175.510 -0.019 0.000 1.046 135 N CA 0.708 53.744 53.050 -0.024 0.000 0.904 135 N CB -0.378 38.096 38.487 -0.023 0.000 0.964 135 N HN 0.450 nan 8.380 nan 0.000 0.444 136 D N 0.421 120.810 120.400 -0.020 0.000 2.191 136 D HA -0.113 4.526 4.640 -0.001 0.000 0.195 136 D C 1.538 177.830 176.300 -0.012 0.000 1.003 136 D CA 2.220 56.211 54.000 -0.016 0.000 0.867 136 D CB -0.629 40.160 40.800 -0.018 0.000 0.926 136 D HN 0.588 nan 8.370 nan 0.000 0.450 137 G N -0.664 108.128 108.800 -0.014 0.000 2.195 137 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.246 137 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.246 137 G C 0.190 175.085 174.900 -0.009 0.000 0.984 137 G CA 0.101 45.196 45.100 -0.009 0.000 0.633 137 G HN 0.278 nan 8.290 nan 0.000 0.525 138 N N 0.920 119.610 118.700 -0.017 0.000 2.498 138 N HA 0.568 5.307 4.740 -0.001 0.000 0.287 138 N C -0.190 175.294 175.510 -0.043 0.000 1.097 138 N CA 0.073 53.112 53.050 -0.019 0.000 0.973 138 N CB 1.552 40.029 38.487 -0.016 0.000 1.153 138 N HN 0.178 nan 8.380 nan 0.000 0.472 139 S N 0.261 115.936 115.700 -0.041 0.000 2.578 139 S HA 0.650 5.119 4.470 -0.001 0.000 0.283 139 S C 0.184 174.723 174.600 -0.102 0.000 1.195 139 S CA -0.755 57.375 58.200 -0.117 0.000 1.050 139 S CB 1.076 64.258 63.200 -0.029 0.000 1.012 139 S HN 0.407 nan 8.310 nan 0.000 0.511 140 V N 0.417 120.226 119.914 -0.175 0.000 3.159 140 V HA 0.709 4.828 4.120 -0.001 0.000 0.308 140 V C -1.531 174.511 176.094 -0.087 0.000 1.190 140 V CA -1.175 61.075 62.300 -0.083 0.000 1.037 140 V CB 1.915 33.706 31.823 -0.053 0.000 1.060 140 V HN 0.744 nan 8.190 nan 0.000 0.437 141 K N 1.764 122.168 120.400 0.006 0.000 2.483 141 K HA 0.687 5.006 4.320 -0.001 0.000 0.256 141 K C -1.257 175.382 176.600 0.064 0.000 0.961 141 K CA -0.607 55.713 56.287 0.055 0.000 0.873 141 K CB 2.117 34.674 32.500 0.094 0.000 1.107 141 K HN 0.621 nan 8.250 nan 0.000 0.432 142 V N 3.832 123.786 119.914 0.067 0.000 2.432 142 V HA 0.228 4.348 4.120 -0.001 0.000 0.271 142 V C -0.110 176.057 176.094 0.121 0.000 1.046 142 V CA -0.610 61.739 62.300 0.083 0.000 0.945 142 V CB 1.223 33.086 31.823 0.067 0.000 0.992 142 V HN 0.418 nan 8.190 nan 0.000 0.471 143 V N 4.530 124.531 119.914 0.145 0.000 2.577 143 V HA 0.583 4.702 4.120 -0.001 0.000 0.303 143 V C 0.121 176.344 176.094 0.216 0.000 1.042 143 V CA -0.466 61.936 62.300 0.171 0.000 0.872 143 V CB 2.446 34.356 31.823 0.144 0.000 0.998 143 V HN 1.004 nan 8.190 nan 0.000 0.423 144 T N 3.125 117.822 114.554 0.238 0.000 2.918 144 T HA 0.871 5.220 4.350 -0.001 0.000 0.286 144 T C -0.684 174.205 174.700 0.315 0.000 1.026 144 T CA -0.646 61.612 62.100 0.263 0.000 1.031 144 T CB 1.806 70.802 68.868 0.213 0.000 1.046 144 T HN 0.390 nan 8.240 nan 0.000 0.479 145 I N 1.798 122.570 120.570 0.336 0.000 2.608 145 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 145 I C 0.490 176.812 176.117 0.341 0.000 1.049 145 I CA -1.181 60.315 61.300 0.328 0.000 1.063 145 I CB 2.428 40.627 38.000 0.333 0.000 1.248 145 I HN 0.882 nan 8.210 nan 0.000 0.424 146 S N 3.670 119.526 115.700 0.261 0.000 2.603 146 S HA 0.712 5.181 4.470 -0.001 0.000 0.268 146 S C 0.057 174.750 174.600 0.155 0.000 1.317 146 S CA -0.730 57.564 58.200 0.156 0.000 1.012 146 S CB 1.558 64.860 63.200 0.170 0.000 0.926 146 S HN 0.780 nan 8.310 nan 0.000 0.539 147 A N 1.607 124.404 122.820 -0.039 0.000 2.340 147 A HA 0.686 5.005 4.320 -0.001 0.000 0.268 147 A C 0.729 178.373 177.584 0.100 0.000 1.100 147 A CA -0.226 51.815 52.037 0.007 0.000 0.803 147 A CB -0.217 18.631 19.000 -0.254 0.000 1.043 147 A HN 1.247 nan 8.150 nan 0.000 0.488 148 G N 0.109 109.007 108.800 0.164 0.000 2.502 148 G HA2 0.430 4.389 3.960 -0.001 0.000 0.305 148 G HA3 0.430 4.389 3.960 -0.001 0.000 0.305 148 G C 0.964 175.916 174.900 0.087 0.000 1.190 148 G CA -0.371 44.794 45.100 0.109 0.000 0.933 148 G HN 0.830 nan 8.290 nan 0.000 0.503 149 R N 0.305 120.839 120.500 0.057 0.000 2.062 149 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 149 R C 1.320 177.645 176.300 0.043 0.000 1.136 149 R CA 1.463 57.584 56.100 0.036 0.000 0.948 149 R CB -1.277 29.036 30.300 0.022 0.000 0.845 149 R HN 0.519 nan 8.270 nan 0.000 0.430 150 D N 1.584 122.015 120.400 0.051 0.000 4.054 150 D HA -0.267 4.372 4.640 -0.001 0.000 0.490 150 D C 0.368 176.722 176.300 0.091 0.000 1.378 150 D CA 2.927 56.969 54.000 0.070 0.000 1.393 150 D CB -0.547 40.305 40.800 0.087 0.000 0.330 150 D HN 0.732 nan 8.370 nan 0.000 0.823 151 E N -0.298 119.988 120.200 0.144 0.000 2.789 151 E HA 0.448 4.797 4.350 -0.001 0.000 0.208 151 E C 0.835 177.600 176.600 0.276 0.000 0.988 151 E CA 0.113 56.647 56.400 0.222 0.000 1.092 151 E CB 0.828 30.731 29.700 0.338 0.000 1.066 151 E HN 0.289 nan 8.360 nan 0.000 0.465 152 G N 2.566 111.438 108.800 0.120 0.000 2.525 152 G HA2 0.299 4.258 3.960 -0.001 0.000 0.276 152 G HA3 0.299 4.258 3.960 -0.001 0.000 0.276 152 G C -2.225 172.581 174.900 -0.158 0.000 1.388 152 G CA -0.746 44.341 45.100 -0.022 0.000 1.050 152 G HN -0.029 nan 8.290 nan 0.000 0.520 153 P HA 0.277 nan 4.420 nan 0.000 0.278 153 P C -0.574 176.572 177.300 -0.257 0.000 1.258 153 P CA -0.824 61.935 63.100 -0.567 0.000 0.811 153 P CB 0.549 31.563 31.700 -1.144 0.000 1.063 154 D N 0.097 120.410 120.400 -0.145 0.000 2.567 154 D HA -0.124 4.515 4.640 -0.001 0.000 0.228 154 D C 1.680 177.962 176.300 -0.031 0.000 1.185 154 D CA 0.525 54.493 54.000 -0.053 0.000 0.874 154 D CB 0.452 41.248 40.800 -0.007 0.000 1.219 154 D HN 0.363 nan 8.370 nan 0.000 0.494 155 R N 1.771 122.285 120.500 0.024 0.000 2.113 155 R HA -0.229 4.111 4.340 -0.001 0.000 0.244 155 R C 1.076 177.493 176.300 0.195 0.000 1.142 155 R CA 1.884 58.048 56.100 0.107 0.000 0.953 155 R CB -0.533 29.824 30.300 0.095 0.000 0.860 155 R HN 0.390 nan 8.270 nan 0.000 0.438 156 D N 1.170 121.642 120.400 0.119 0.000 2.084 156 D HA -0.112 4.527 4.640 -0.001 0.000 0.194 156 D C 2.017 178.411 176.300 0.156 0.000 0.990 156 D CA 1.597 55.676 54.000 0.132 0.000 0.826 156 D CB -0.193 40.651 40.800 0.073 0.000 0.971 156 D HN 0.226 nan 8.370 nan 0.000 0.453 157 I N 0.382 121.000 120.570 0.080 0.000 2.286 157 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 157 I C 2.133 178.277 176.117 0.046 0.000 1.115 157 I CA 0.717 62.054 61.300 0.061 0.000 1.392 157 I CB -0.175 37.817 38.000 -0.013 0.000 1.065 157 I HN 0.038 nan 8.210 nan 0.000 0.418 158 I N -0.512 120.057 120.570 -0.002 0.000 2.179 158 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 158 I C 2.277 178.386 176.117 -0.013 0.000 1.088 158 I CA 1.825 63.087 61.300 -0.064 0.000 1.357 158 I CB -0.371 37.550 38.000 -0.132 0.000 1.051 158 I HN 0.269 nan 8.210 nan 0.000 0.409 159 W N 1.290 122.627 121.300 0.062 0.000 2.381 159 W HA -0.225 4.434 4.660 -0.001 0.000 0.301 159 W C 2.681 179.277 176.519 0.128 0.000 1.205 159 W CA 1.625 59.054 57.345 0.141 0.000 1.285 159 W CB -0.491 29.029 29.460 0.100 0.000 1.133 159 W HN 0.187 nan 8.180 nan 0.000 0.521 160 E N 1.437 121.813 120.200 0.293 0.000 2.108 160 E HA -0.328 4.021 4.350 -0.001 0.000 0.203 160 E C 1.918 178.602 176.600 0.140 0.000 1.022 160 E CA 3.034 59.544 56.400 0.184 0.000 0.823 160 E CB -0.835 28.952 29.700 0.146 0.000 0.744 160 E HN 0.437 nan 8.360 nan 0.000 0.456 161 M N -1.609 118.072 119.600 0.135 0.000 2.476 161 M HA 0.191 4.670 4.480 -0.001 0.000 0.262 161 M C 1.910 178.267 176.300 0.095 0.000 1.111 161 M CA 0.759 56.127 55.300 0.114 0.000 1.127 161 M CB -0.222 32.464 32.600 0.144 0.000 1.376 161 M HN 0.110 nan 8.290 nan 0.000 0.465 162 F N 2.168 122.078 119.950 -0.065 0.000 2.146 162 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 162 F C 1.593 177.364 175.800 -0.048 0.000 1.096 162 F CA 1.312 59.236 58.000 -0.126 0.000 1.275 162 F CB -0.381 38.416 39.000 -0.339 0.000 1.008 162 F HN 0.064 nan 8.300 nan 0.000 0.480 163 L N 1.147 122.202 121.223 -0.281 0.000 1.970 163 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 163 L C 2.644 179.369 176.870 -0.241 0.000 1.071 163 L CA 2.286 56.949 54.840 -0.295 0.000 0.751 163 L CB -1.721 40.330 42.059 -0.014 0.000 0.889 163 L HN 0.372 nan 8.230 nan 0.000 0.432 164 E N -0.629 119.508 120.200 -0.106 0.000 2.160 164 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 164 E C 1.954 178.501 176.600 -0.089 0.000 0.991 164 E CA 1.386 57.742 56.400 -0.074 0.000 0.810 164 E CB 0.003 29.713 29.700 0.016 0.000 0.742 164 E HN 0.468 nan 8.360 nan 0.000 0.466 165 N N 0.124 118.775 118.700 -0.082 0.000 2.043 165 N HA -0.173 4.566 4.740 -0.001 0.000 0.193 165 N C 1.750 177.187 175.510 -0.121 0.000 1.037 165 N CA 0.995 54.017 53.050 -0.046 0.000 0.851 165 N CB -0.212 38.263 38.487 -0.021 0.000 1.027 165 N HN 0.127 nan 8.380 nan 0.000 0.422 166 L N 1.300 122.362 121.223 -0.269 0.000 2.362 166 L HA -0.025 4.315 4.340 -0.001 0.000 0.219 166 L C 1.618 178.349 176.870 -0.233 0.000 1.134 166 L CA 1.303 55.977 54.840 -0.277 0.000 0.807 166 L CB -0.411 41.358 42.059 -0.484 0.000 0.927 166 L HN 0.243 nan 8.230 nan 0.000 0.447 167 E N -1.437 118.578 120.200 -0.308 0.000 2.058 167 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 167 E C 0.388 176.750 176.600 -0.397 0.000 0.997 167 E CA 1.200 57.349 56.400 -0.419 0.000 0.801 167 E CB -0.096 29.194 29.700 -0.685 0.000 0.746 167 E HN 0.539 nan 8.360 nan 0.000 0.450 168 H N 0.000 119.046 119.070 -0.039 0.000 2.539 168 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 168 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 168 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496