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 3lhf_1_C DATA FIRST_RESID 53 DATA SEQUENCE KRKVILYARV SSSTQKDDLV NQVKYLEEQV KEYDQVITDI GSGLNMKRKG DATA SEQUENCE FLKLLRMILN NEVSRVVVAY PDRLVRFGFE ILEEVCKAHG CEIVVINQED DATA SEQUENCE KEEELVEDLV SILVSFSGKL YGMRSHKYEK VKKCVEELKN 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 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.598 176.600 -0.003 0.000 0.988 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 54 R N 2.408 122.908 120.500 -0.000 0.000 2.738 54 R HA 0.344 4.684 4.340 0.001 0.000 0.268 54 R C -0.385 175.918 176.300 0.004 0.000 1.062 54 R CA 0.437 56.538 56.100 0.001 0.000 1.158 54 R CB -0.199 30.104 30.300 0.004 0.000 1.046 54 R HN 0.638 nan 8.270 nan 0.000 0.493 55 K N -0.417 119.987 120.400 0.007 0.000 2.350 55 K HA 0.653 4.973 4.320 0.001 0.000 0.241 55 K C -1.179 175.438 176.600 0.028 0.000 0.994 55 K CA -0.794 55.502 56.287 0.015 0.000 0.839 55 K CB 2.510 35.019 32.500 0.015 0.000 1.244 55 K HN 0.322 nan 8.250 nan 0.000 0.443 56 V N 3.299 123.241 119.914 0.047 0.000 2.328 56 V HA 0.356 4.476 4.120 0.001 0.000 0.278 56 V C -0.510 175.648 176.094 0.105 0.000 1.021 56 V CA -0.717 61.626 62.300 0.071 0.000 0.838 56 V CB 0.742 32.617 31.823 0.086 0.000 0.999 56 V HN 0.534 nan 8.190 nan 0.000 0.447 57 I N 6.139 126.762 120.570 0.087 0.000 2.354 57 I HA 0.434 4.605 4.170 0.001 0.000 0.292 57 I C -0.112 176.068 176.117 0.104 0.000 0.989 57 I CA -0.394 60.968 61.300 0.103 0.000 1.188 57 I CB 1.696 39.743 38.000 0.079 0.000 1.342 57 I HN 0.389 nan 8.210 nan 0.000 0.457 58 L N 6.669 127.950 121.223 0.098 0.000 2.289 58 L HA 0.388 4.728 4.340 0.001 0.000 0.285 58 L C -0.860 176.090 176.870 0.134 0.000 1.049 58 L CA -0.676 54.196 54.840 0.054 0.000 0.804 58 L CB 1.012 43.013 42.059 -0.097 0.000 1.195 58 L HN 0.480 nan 8.230 nan 0.000 0.428 59 Y N 2.602 122.917 120.300 0.025 0.000 2.350 59 Y HA 0.677 5.228 4.550 0.000 0.000 0.338 59 Y C -0.498 175.436 175.900 0.057 0.000 0.961 59 Y CA -0.646 57.486 58.100 0.053 0.000 1.100 59 Y CB 1.683 40.193 38.460 0.083 0.000 1.179 59 Y HN 0.631 nan 8.280 nan 0.000 0.454 60 A N 7.311 129.800 122.820 -0.553 0.000 2.356 60 A HA 0.821 5.142 4.320 0.001 0.000 0.310 60 A C -1.330 175.943 177.584 -0.518 0.000 1.075 60 A CA -0.879 50.937 52.037 -0.367 0.000 0.746 60 A CB 1.397 20.291 19.000 -0.177 0.000 1.221 60 A HN 0.843 nan 8.150 nan 0.000 0.443 61 R N 1.225 121.564 120.500 -0.267 0.000 2.725 61 R HA 0.743 5.084 4.340 0.001 0.000 0.277 61 R C -1.545 174.725 176.300 -0.049 0.000 0.987 61 R CA -0.464 55.542 56.100 -0.156 0.000 0.901 61 R CB 2.149 32.426 30.300 -0.038 0.000 1.207 61 R HN 0.949 nan 8.270 nan 0.000 0.463 62 V N -0.081 119.812 119.914 -0.035 0.000 3.040 62 V HA 0.469 4.589 4.120 0.001 0.000 0.312 62 V C 0.559 176.647 176.094 -0.011 0.000 1.115 62 V CA -0.799 61.490 62.300 -0.019 0.000 0.998 62 V CB 1.862 33.673 31.823 -0.020 0.000 1.042 62 V HN 0.835 nan 8.190 nan 0.000 0.433 63 S N 0.811 116.504 115.700 -0.013 0.000 2.355 63 S HA 0.012 4.483 4.470 0.001 0.000 0.222 63 S C 0.986 175.583 174.600 -0.005 0.000 1.031 63 S CA 1.743 59.937 58.200 -0.009 0.000 0.993 63 S CB -0.061 63.129 63.200 -0.016 0.000 0.859 63 S HN 1.187 nan 8.310 nan 0.000 0.453 64 S N -0.916 114.779 115.700 -0.007 0.000 2.627 64 S HA 0.411 4.882 4.470 0.001 0.000 0.283 64 S C 0.975 175.572 174.600 -0.005 0.000 1.127 64 S CA -0.093 58.105 58.200 -0.004 0.000 0.863 64 S CB 1.587 64.783 63.200 -0.006 0.000 1.121 64 S HN 0.253 nan 8.310 nan 0.000 0.479 65 S N 1.053 116.752 115.700 -0.002 0.000 2.419 65 S HA -0.122 4.348 4.470 0.001 0.000 0.233 65 S C 1.836 176.434 174.600 -0.004 0.000 1.016 65 S CA 1.707 59.906 58.200 -0.002 0.000 0.974 65 S CB -1.397 61.803 63.200 0.001 0.000 0.786 65 S HN 1.026 nan 8.310 nan 0.000 0.492 66 T N 0.044 114.594 114.554 -0.006 0.000 3.077 66 T HA -0.046 4.304 4.350 0.001 0.000 0.269 66 T C 1.055 175.750 174.700 -0.009 0.000 1.146 66 T CA 0.717 62.813 62.100 -0.007 0.000 1.091 66 T CB -0.496 68.367 68.868 -0.008 0.000 0.892 66 T HN 0.610 nan 8.240 nan 0.000 0.533 67 Q N 0.700 120.494 119.800 -0.010 0.000 2.206 67 Q HA 0.273 4.614 4.340 0.001 0.000 0.265 67 Q C 1.797 177.790 176.000 -0.011 0.000 0.866 67 Q CA -0.433 55.362 55.803 -0.012 0.000 1.073 67 Q CB 0.473 29.202 28.738 -0.016 0.000 1.165 67 Q HN 0.660 nan 8.270 nan 0.000 0.465 68 K N 0.386 120.781 120.400 -0.008 0.000 2.057 68 K HA -0.201 4.119 4.320 0.001 0.000 0.207 68 K C 0.410 177.006 176.600 -0.006 0.000 1.049 68 K CA 1.755 58.037 56.287 -0.007 0.000 0.931 68 K CB 0.092 32.590 32.500 -0.004 0.000 0.714 68 K HN 0.035 nan 8.250 nan 0.000 0.440 69 D N 1.915 122.312 120.400 -0.005 0.000 2.117 69 D HA -0.150 4.490 4.640 0.001 0.000 0.197 69 D C 1.647 177.945 176.300 -0.004 0.000 0.987 69 D CA 1.342 55.340 54.000 -0.004 0.000 0.829 69 D CB -0.377 40.420 40.800 -0.004 0.000 0.961 69 D HN 0.389 nan 8.370 nan 0.000 0.460 70 D N 0.519 120.914 120.400 -0.007 0.000 2.178 70 D HA -0.110 4.530 4.640 0.001 0.000 0.201 70 D C 2.250 178.547 176.300 -0.005 0.000 0.980 70 D CA 0.234 54.230 54.000 -0.007 0.000 0.842 70 D CB 0.043 40.836 40.800 -0.012 0.000 0.948 70 D HN 0.208 nan 8.370 nan 0.000 0.472 71 L N 1.525 122.742 121.223 -0.010 0.000 2.056 71 L HA -0.139 4.201 4.340 0.001 0.000 0.207 71 L C 2.739 179.602 176.870 -0.012 0.000 1.078 71 L CA 1.093 55.923 54.840 -0.017 0.000 0.749 71 L CB -0.216 41.828 42.059 -0.025 0.000 0.901 71 L HN -0.032 nan 8.230 nan 0.000 0.433 72 V N -1.513 118.398 119.914 -0.006 0.000 2.427 72 V HA -0.266 3.854 4.120 0.001 0.000 0.248 72 V C 2.044 178.143 176.094 0.008 0.000 1.051 72 V CA 2.344 64.643 62.300 -0.001 0.000 1.048 72 V CB -0.834 30.990 31.823 0.002 0.000 0.666 72 V HN 0.550 nan 8.190 nan 0.000 0.456 73 N N 0.166 118.873 118.700 0.010 0.000 2.120 73 N HA -0.235 4.505 4.740 0.001 0.000 0.188 73 N C 2.073 177.608 175.510 0.042 0.000 1.024 73 N CA 2.149 55.211 53.050 0.021 0.000 0.852 73 N CB -0.421 38.072 38.487 0.010 0.000 1.003 73 N HN 0.720 nan 8.380 nan 0.000 0.424 74 Q N -0.411 119.410 119.800 0.034 0.000 2.084 74 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 74 Q C 1.800 177.847 176.000 0.078 0.000 0.978 74 Q CA 1.352 57.192 55.803 0.061 0.000 0.844 74 Q CB 0.091 28.851 28.738 0.037 0.000 0.898 74 Q HN 0.271 nan 8.270 nan 0.000 0.426 75 V N 1.078 121.004 119.914 0.020 0.000 2.343 75 V HA -0.269 3.852 4.120 0.001 0.000 0.247 75 V C 2.682 178.759 176.094 -0.027 0.000 1.051 75 V CA 2.327 64.616 62.300 -0.019 0.000 1.036 75 V CB -1.080 30.722 31.823 -0.035 0.000 0.654 75 V HN 0.471 nan 8.190 nan 0.000 0.451 76 K N -0.333 120.073 120.400 0.010 0.000 2.097 76 K HA -0.255 4.066 4.320 0.001 0.000 0.206 76 K C 2.037 178.646 176.600 0.015 0.000 1.049 76 K CA 1.957 58.249 56.287 0.008 0.000 0.933 76 K CB -1.253 31.264 32.500 0.028 0.000 0.717 76 K HN 0.733 nan 8.250 nan 0.000 0.442 77 Y N 0.922 121.188 120.300 -0.057 0.000 2.145 77 Y HA -0.085 4.465 4.550 0.001 0.000 0.286 77 Y C 2.053 177.901 175.900 -0.086 0.000 1.145 77 Y CA 1.725 59.788 58.100 -0.061 0.000 1.148 77 Y CB -0.051 38.375 38.460 -0.056 0.000 0.981 77 Y HN 0.124 nan 8.280 nan 0.000 0.507 78 L N 0.200 121.269 121.223 -0.257 0.000 2.046 78 L HA -0.197 4.144 4.340 0.001 0.000 0.208 78 L C 2.353 178.994 176.870 -0.383 0.000 1.077 78 L CA 1.848 56.463 54.840 -0.376 0.000 0.747 78 L CB -0.648 41.299 42.059 -0.187 0.000 0.896 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 E N 0.164 120.160 120.200 -0.340 0.000 2.106 79 E HA -0.272 4.078 4.350 0.001 0.000 0.192 79 E C 1.982 178.479 176.600 -0.172 0.000 0.984 79 E CA 1.406 57.600 56.400 -0.343 0.000 0.806 79 E CB -0.025 29.506 29.700 -0.282 0.000 0.750 79 E HN 0.523 nan 8.360 nan 0.000 0.458 80 E N 1.145 121.247 120.200 -0.163 0.000 2.047 80 E HA -0.221 4.129 4.350 0.001 0.000 0.191 80 E C 2.122 178.623 176.600 -0.165 0.000 0.987 80 E CA 1.151 57.480 56.400 -0.119 0.000 0.799 80 E CB 0.018 29.669 29.700 -0.082 0.000 0.752 80 E HN 0.022 nan 8.360 nan 0.000 0.449 81 Q N 0.203 119.810 119.800 -0.321 0.000 2.050 81 Q HA 0.002 4.343 4.340 0.001 0.000 0.202 81 Q C 0.372 176.257 176.000 -0.192 0.000 0.980 81 Q CA 1.034 56.647 55.803 -0.317 0.000 0.840 81 Q CB -0.058 28.328 28.738 -0.587 0.000 0.898 81 Q HN 0.248 nan 8.270 nan 0.000 0.424 82 V N 1.669 121.469 119.914 -0.189 0.000 2.318 82 V HA 0.274 4.394 4.120 0.001 0.000 0.271 82 V C 1.244 177.344 176.094 0.010 0.000 1.030 82 V CA 0.230 62.478 62.300 -0.087 0.000 0.844 82 V CB 0.703 32.467 31.823 -0.098 0.000 1.015 82 V HN 0.218 nan 8.190 nan 0.000 0.460 83 K N 3.402 123.824 120.400 0.037 0.000 2.057 83 K HA 0.067 4.387 4.320 0.001 0.000 0.207 83 K C 0.982 177.681 176.600 0.166 0.000 1.049 83 K CA 1.720 58.057 56.287 0.084 0.000 0.931 83 K CB -0.424 32.099 32.500 0.038 0.000 0.714 83 K HN 0.952 nan 8.250 nan 0.000 0.440 84 E N 0.168 120.452 120.200 0.141 0.000 2.133 84 E HA 0.615 4.966 4.350 0.001 0.000 0.274 84 E C -0.548 176.181 176.600 0.215 0.000 0.930 84 E CA -0.811 55.656 56.400 0.112 0.000 0.770 84 E CB 0.209 29.931 29.700 0.037 0.000 1.104 84 E HN 0.824 nan 8.360 nan 0.000 0.403 85 Y N -1.235 119.058 120.300 -0.011 0.000 2.609 85 Y HA 0.635 5.185 4.550 0.001 0.000 0.336 85 Y C 0.027 175.926 175.900 -0.002 0.000 1.129 85 Y CA -1.559 56.538 58.100 -0.005 0.000 1.040 85 Y CB 1.418 39.874 38.460 -0.005 0.000 1.310 85 Y HN 0.324 nan 8.280 nan 0.000 0.460 86 D N 0.169 120.601 120.400 0.054 0.000 2.490 86 D HA 0.064 4.705 4.640 0.001 0.000 0.244 86 D C -0.298 176.032 176.300 0.049 0.000 0.979 86 D CA 0.822 54.814 54.000 -0.013 0.000 0.924 86 D CB 0.804 41.609 40.800 0.008 0.000 1.075 86 D HN 0.620 nan 8.370 nan 0.000 0.488 87 Q N 0.359 120.245 119.800 0.144 0.000 2.451 87 Q HA 0.549 4.889 4.340 0.001 0.000 0.281 87 Q C -1.337 174.776 176.000 0.189 0.000 1.099 87 Q CA -0.667 55.219 55.803 0.139 0.000 0.806 87 Q CB 3.715 32.504 28.738 0.084 0.000 1.419 87 Q HN -0.159 nan 8.270 nan 0.000 0.427 88 V N 2.508 122.510 119.914 0.147 0.000 2.588 88 V HA 0.569 4.689 4.120 0.001 0.000 0.304 88 V C -0.730 175.415 176.094 0.086 0.000 1.042 88 V CA -0.515 61.848 62.300 0.106 0.000 0.877 88 V CB 1.711 33.585 31.823 0.085 0.000 0.996 88 V HN 0.594 nan 8.190 nan 0.000 0.425 89 I N 3.927 124.553 120.570 0.094 0.000 2.608 89 I HA 0.748 4.918 4.170 0.001 0.000 0.295 89 I C -0.046 176.038 176.117 -0.054 0.000 1.049 89 I CA -0.362 61.002 61.300 0.107 0.000 1.063 89 I CB 2.661 40.826 38.000 0.274 0.000 1.248 89 I HN 0.762 nan 8.210 nan 0.000 0.424 90 T N 0.040 114.548 114.554 -0.076 0.000 2.896 90 T HA 0.640 4.991 4.350 0.001 0.000 0.297 90 T C -1.288 173.352 174.700 -0.100 0.000 1.108 90 T CA -0.755 61.224 62.100 -0.202 0.000 1.004 90 T CB 2.669 71.469 68.868 -0.115 0.000 1.159 90 T HN 0.407 nan 8.240 nan 0.000 0.499 91 D N 0.094 120.420 120.400 -0.123 0.000 2.596 91 D HA 0.580 5.220 4.640 0.001 0.000 0.234 91 D C -1.322 174.971 176.300 -0.012 0.000 1.181 91 D CA -0.414 53.587 54.000 0.001 0.000 0.856 91 D CB 2.446 43.312 40.800 0.110 0.000 1.498 91 D HN 0.558 nan 8.370 nan 0.000 0.446 92 I N 1.165 121.742 120.570 0.013 0.000 2.382 92 I HA 0.645 4.815 4.170 0.001 0.000 0.286 92 I C 0.514 176.643 176.117 0.021 0.000 1.002 92 I CA 0.372 61.677 61.300 0.008 0.000 1.135 92 I CB 1.502 39.504 38.000 0.004 0.000 1.288 92 I HN 0.518 nan 8.210 nan 0.000 0.448 93 G N 3.113 111.924 108.800 0.018 0.000 2.352 93 G HA2 0.212 4.173 3.960 0.001 0.000 0.302 93 G HA3 0.212 4.173 3.960 0.001 0.000 0.302 93 G C -1.180 173.728 174.900 0.014 0.000 1.370 93 G CA -0.712 44.400 45.100 0.019 0.000 0.918 93 G HN 0.526 nan 8.290 nan 0.000 0.610 94 S N -0.910 114.795 115.700 0.009 0.000 2.573 94 S HA 0.446 4.917 4.470 0.001 0.000 0.277 94 S C 1.934 176.524 174.600 -0.017 0.000 1.346 94 S CA 1.084 59.284 58.200 0.000 0.000 1.034 94 S CB 0.742 63.947 63.200 0.008 0.000 0.879 94 S HN 1.968 nan 8.310 nan 0.000 0.528 95 G N 2.885 111.670 108.800 -0.024 0.000 2.448 95 G HA2 -0.094 3.866 3.960 0.001 0.000 0.219 95 G HA3 -0.094 3.866 3.960 0.001 0.000 0.219 95 G C 1.197 176.057 174.900 -0.066 0.000 1.127 95 G CA 0.655 45.721 45.100 -0.055 0.000 0.766 95 G HN 0.693 nan 8.290 nan 0.000 0.552 96 L N 0.359 121.580 121.223 -0.004 0.000 2.291 96 L HA 0.059 4.399 4.340 0.001 0.000 0.214 96 L C 1.163 178.043 176.870 0.016 0.000 1.120 96 L CA 0.027 54.892 54.840 0.043 0.000 0.799 96 L CB -0.288 41.823 42.059 0.086 0.000 0.925 96 L HN 0.112 nan 8.230 nan 0.000 0.446 97 N N 0.910 119.605 118.700 -0.008 0.000 2.399 97 N HA -0.000 4.740 4.740 0.001 0.000 0.259 97 N C 0.485 175.984 175.510 -0.019 0.000 1.160 97 N CA 0.162 53.215 53.050 0.005 0.000 0.946 97 N CB 0.868 39.364 38.487 0.016 0.000 1.156 97 N HN 0.012 nan 8.380 nan 0.000 0.489 98 M N 2.810 122.422 119.600 0.020 0.000 2.494 98 M HA 0.087 4.567 4.480 0.001 0.000 0.232 98 M C 0.597 176.976 176.300 0.132 0.000 1.137 98 M CA 0.356 55.692 55.300 0.060 0.000 1.012 98 M CB -0.331 32.321 32.600 0.087 0.000 1.567 98 M HN 0.454 nan 8.290 nan 0.000 0.486 99 K N 0.068 120.527 120.400 0.099 0.000 2.374 99 K HA 0.177 4.497 4.320 0.001 0.000 0.196 99 K C 0.349 177.025 176.600 0.127 0.000 1.023 99 K CA -0.169 56.182 56.287 0.106 0.000 1.103 99 K CB 0.470 33.013 32.500 0.071 0.000 0.848 99 K HN 0.169 nan 8.250 nan 0.000 0.528 100 R N 1.649 122.242 120.500 0.154 0.000 2.538 100 R HA -0.050 4.291 4.340 0.001 0.000 0.282 100 R C 1.617 178.039 176.300 0.203 0.000 1.009 100 R CA 0.533 56.735 56.100 0.171 0.000 1.063 100 R CB 0.448 30.868 30.300 0.200 0.000 0.945 100 R HN 0.135 nan 8.270 nan 0.000 0.414 101 K N 2.416 122.907 120.400 0.152 0.000 2.025 101 K HA -0.082 4.238 4.320 0.001 0.000 0.207 101 K C 2.050 178.736 176.600 0.144 0.000 1.049 101 K CA 1.679 58.041 56.287 0.124 0.000 0.933 101 K CB -1.236 31.317 32.500 0.089 0.000 0.714 101 K HN 0.824 nan 8.250 nan 0.000 0.438 102 G N -0.250 108.673 108.800 0.206 0.000 2.418 102 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 102 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 102 G C 1.577 176.627 174.900 0.251 0.000 1.158 102 G CA 0.995 46.251 45.100 0.261 0.000 0.771 102 G HN 0.526 nan 8.290 nan 0.000 0.545 103 F N 0.774 120.797 119.950 0.121 0.000 2.171 103 F HA -0.005 4.522 4.527 0.001 0.000 0.300 103 F C 2.236 177.989 175.800 -0.077 0.000 1.090 103 F CA 0.801 58.738 58.000 -0.106 0.000 1.293 103 F CB -0.152 38.816 39.000 -0.053 0.000 1.013 103 F HN 0.033 nan 8.300 nan 0.000 0.486 104 L N 0.880 122.062 121.223 -0.069 0.000 2.056 104 L HA -0.181 4.160 4.340 0.001 0.000 0.207 104 L C 2.531 179.310 176.870 -0.152 0.000 1.078 104 L CA 1.656 56.407 54.840 -0.148 0.000 0.749 104 L CB -1.357 40.703 42.059 0.002 0.000 0.901 104 L HN 0.157 nan 8.230 nan 0.000 0.433 105 K N -0.466 119.890 120.400 -0.072 0.000 2.026 105 K HA -0.210 4.111 4.320 0.001 0.000 0.208 105 K C 2.198 178.734 176.600 -0.106 0.000 1.048 105 K CA 1.550 57.801 56.287 -0.060 0.000 0.929 105 K CB -0.289 32.211 32.500 -0.000 0.000 0.713 105 K HN 0.187 nan 8.250 nan 0.000 0.439 106 L N 1.387 122.527 121.223 -0.139 0.000 2.046 106 L HA -0.172 4.169 4.340 0.001 0.000 0.208 106 L C 2.213 178.930 176.870 -0.255 0.000 1.077 106 L CA 1.257 55.992 54.840 -0.175 0.000 0.747 106 L CB -0.521 41.410 42.059 -0.213 0.000 0.896 106 L HN 0.187 nan 8.230 nan 0.000 0.432 107 L N -0.191 120.800 121.223 -0.388 0.000 2.046 107 L HA -0.166 4.174 4.340 0.001 0.000 0.208 107 L C 2.642 179.354 176.870 -0.262 0.000 1.077 107 L CA 1.741 56.346 54.840 -0.392 0.000 0.747 107 L CB -0.720 41.011 42.059 -0.547 0.000 0.896 107 L HN 0.247 nan 8.230 nan 0.000 0.432 108 R N -1.406 118.967 120.500 -0.212 0.000 2.092 108 R HA -0.073 4.268 4.340 0.001 0.000 0.231 108 R C 2.257 178.466 176.300 -0.151 0.000 1.119 108 R CA 1.728 57.731 56.100 -0.161 0.000 0.970 108 R CB -0.389 29.842 30.300 -0.116 0.000 0.864 108 R HN 0.359 nan 8.270 nan 0.000 0.440 109 M N 0.038 119.557 119.600 -0.135 0.000 2.117 109 M HA -0.149 4.332 4.480 0.001 0.000 0.262 109 M C 2.078 178.301 176.300 -0.128 0.000 1.065 109 M CA 1.683 56.919 55.300 -0.106 0.000 1.114 109 M CB -0.219 32.334 32.600 -0.077 0.000 1.361 109 M HN 0.125 nan 8.290 nan 0.000 0.408 110 I N -0.019 120.454 120.570 -0.162 0.000 2.179 110 I HA -0.302 3.868 4.170 0.001 0.000 0.242 110 I C 2.201 178.125 176.117 -0.322 0.000 1.088 110 I CA 1.291 62.483 61.300 -0.179 0.000 1.357 110 I CB -0.472 37.424 38.000 -0.174 0.000 1.051 110 I HN 0.264 nan 8.210 nan 0.000 0.409 111 L N 0.665 121.649 121.223 -0.397 0.000 2.141 111 L HA -0.182 4.159 4.340 0.001 0.000 0.209 111 L C 1.940 178.550 176.870 -0.434 0.000 1.094 111 L CA 1.088 55.553 54.840 -0.624 0.000 0.763 111 L CB -0.496 41.341 42.059 -0.370 0.000 0.908 111 L HN 0.314 nan 8.230 nan 0.000 0.437 112 N N 0.049 118.611 118.700 -0.230 0.000 2.370 112 N HA -0.092 4.648 4.740 0.001 0.000 0.198 112 N C 0.254 175.716 175.510 -0.080 0.000 1.156 112 N CA 0.179 53.156 53.050 -0.121 0.000 0.839 112 N CB -0.075 38.360 38.487 -0.087 0.000 0.989 112 N HN 0.173 nan 8.380 nan 0.000 0.468 113 N N -0.192 118.451 118.700 -0.095 0.000 2.925 113 N HA -0.184 4.556 4.740 0.001 0.000 0.244 113 N C 0.202 175.701 175.510 -0.019 0.000 1.000 113 N CA 1.073 54.111 53.050 -0.019 0.000 0.895 113 N CB -1.040 37.462 38.487 0.025 0.000 1.119 113 N HN 0.584 nan 8.380 nan 0.000 0.569 114 E N 0.127 120.303 120.200 -0.040 0.000 2.106 114 E HA -0.031 4.319 4.350 0.001 0.000 0.192 114 E C 0.508 177.097 176.600 -0.019 0.000 0.984 114 E CA 0.979 57.362 56.400 -0.028 0.000 0.806 114 E CB 0.284 29.963 29.700 -0.035 0.000 0.750 114 E HN 0.120 nan 8.360 nan 0.000 0.458 115 V N 2.117 122.016 119.914 -0.026 0.000 2.347 115 V HA 0.012 4.132 4.120 0.001 0.000 0.280 115 V C 1.083 177.177 176.094 0.001 0.000 1.021 115 V CA -0.048 62.243 62.300 -0.014 0.000 0.847 115 V CB 1.505 33.311 31.823 -0.028 0.000 0.990 115 V HN 0.207 nan 8.190 nan 0.000 0.444 116 S N 4.423 120.128 115.700 0.009 0.000 2.371 116 S HA 0.048 4.518 4.470 0.001 0.000 0.224 116 S C 0.923 175.532 174.600 0.016 0.000 1.029 116 S CA 0.383 58.591 58.200 0.015 0.000 0.978 116 S CB 0.115 63.324 63.200 0.015 0.000 0.833 116 S HN 0.630 nan 8.310 nan 0.000 0.466 117 R N 0.040 120.552 120.500 0.019 0.000 2.621 117 R HA 0.649 4.990 4.340 0.001 0.000 0.284 117 R C -2.144 174.174 176.300 0.030 0.000 0.998 117 R CA -0.404 55.711 56.100 0.025 0.000 0.895 117 R CB 2.237 32.556 30.300 0.031 0.000 1.195 117 R HN 0.144 nan 8.270 nan 0.000 0.450 118 V N 4.650 124.581 119.914 0.029 0.000 2.448 118 V HA 0.484 4.604 4.120 0.001 0.000 0.295 118 V C -0.620 175.511 176.094 0.060 0.000 1.025 118 V CA -0.794 61.531 62.300 0.041 0.000 0.859 118 V CB 1.806 33.639 31.823 0.017 0.000 0.988 118 V HN 0.490 nan 8.190 nan 0.000 0.431 119 V N 5.574 125.530 119.914 0.071 0.000 2.417 119 V HA 0.614 4.735 4.120 0.001 0.000 0.291 119 V C -0.298 175.849 176.094 0.088 0.000 1.024 119 V CA -0.518 61.817 62.300 0.058 0.000 0.861 119 V CB 1.877 33.708 31.823 0.013 0.000 0.985 119 V HN 0.589 nan 8.190 nan 0.000 0.436 120 V N 3.752 123.722 119.914 0.095 0.000 2.760 120 V HA 0.635 4.756 4.120 0.001 0.000 0.309 120 V C 0.826 176.963 176.094 0.073 0.000 1.077 120 V CA 0.337 62.715 62.300 0.131 0.000 0.910 120 V CB 2.242 34.185 31.823 0.200 0.000 1.008 120 V HN 0.917 nan 8.190 nan 0.000 0.424 121 A N 4.841 127.689 122.820 0.048 0.000 1.898 121 A HA 0.114 4.434 4.320 0.001 0.000 0.216 121 A C 0.319 177.644 177.584 -0.433 0.000 1.181 121 A CA 1.568 53.520 52.037 -0.143 0.000 0.620 121 A CB -0.084 18.818 19.000 -0.164 0.000 0.819 121 A HN 0.757 nan 8.150 nan 0.000 0.442 122 Y N -3.613 116.733 120.300 0.076 0.000 2.588 122 Y HA 0.431 4.982 4.550 0.001 0.000 0.343 122 Y C -2.108 173.824 175.900 0.054 0.000 1.065 122 Y CA -2.117 56.003 58.100 0.033 0.000 1.038 122 Y CB 1.131 39.588 38.460 -0.005 0.000 1.297 122 Y HN -0.121 nan 8.280 nan 0.000 0.467 123 P HA -0.131 nan 4.420 nan 0.000 0.217 123 P C 0.599 177.973 177.300 0.124 0.000 1.150 123 P CA 1.960 65.093 63.100 0.054 0.000 0.832 123 P CB 0.182 31.749 31.700 -0.221 0.000 0.787 124 D N -1.589 118.854 120.400 0.071 0.000 2.348 124 D HA -0.121 4.519 4.640 0.001 0.000 0.216 124 D C 1.713 178.065 176.300 0.088 0.000 0.970 124 D CA 0.628 54.648 54.000 0.033 0.000 0.889 124 D CB -0.606 40.167 40.800 -0.044 0.000 0.912 124 D HN -0.075 nan 8.370 nan 0.000 0.524 125 R N 0.242 120.844 120.500 0.170 0.000 2.081 125 R HA 0.111 4.451 4.340 0.001 0.000 0.235 125 R C 2.258 178.721 176.300 0.272 0.000 1.131 125 R CA 0.657 56.887 56.100 0.218 0.000 0.960 125 R CB -1.022 29.441 30.300 0.272 0.000 0.856 125 R HN 0.310 nan 8.270 nan 0.000 0.436 126 L N -0.278 121.098 121.223 0.254 0.000 1.988 126 L HA -0.023 4.318 4.340 0.001 0.000 0.207 126 L C 0.535 177.372 176.870 -0.055 0.000 1.071 126 L CA 0.927 55.852 54.840 0.142 0.000 0.744 126 L CB -0.053 42.111 42.059 0.175 0.000 0.893 126 L HN 0.026 nan 8.230 nan 0.000 0.433 127 V N -5.213 114.723 119.914 0.037 0.000 3.114 127 V HA 0.386 4.506 4.120 0.001 0.000 0.308 127 V C 0.486 176.579 176.094 -0.000 0.000 1.168 127 V CA -1.046 61.231 62.300 -0.037 0.000 1.015 127 V CB 2.004 33.842 31.823 0.026 0.000 1.050 127 V HN 0.045 nan 8.190 nan 0.000 0.433 128 R N 1.079 121.551 120.500 -0.046 0.000 2.073 128 R HA 0.303 4.643 4.340 0.001 0.000 0.229 128 R C -0.127 175.953 176.300 -0.367 0.000 1.120 128 R CA 1.604 57.584 56.100 -0.199 0.000 0.967 128 R CB -0.070 30.119 30.300 -0.186 0.000 0.862 128 R HN 0.677 nan 8.270 nan 0.000 0.436 129 F N -2.258 117.719 119.950 0.045 0.000 2.603 129 F HA 0.452 4.979 4.527 0.000 0.000 0.317 129 F C 1.047 176.902 175.800 0.093 0.000 1.066 129 F CA -0.517 57.522 58.000 0.065 0.000 0.941 129 F CB 2.447 41.476 39.000 0.049 0.000 1.291 129 F HN 0.161 nan 8.300 nan 0.000 0.472 130 G N 1.094 110.086 108.800 0.320 0.000 2.143 130 G HA2 -0.365 3.595 3.960 0.001 0.000 0.249 130 G HA3 -0.365 3.595 3.960 0.001 0.000 0.249 130 G C 0.793 175.818 174.900 0.208 0.000 0.981 130 G CA 0.415 45.650 45.100 0.226 0.000 0.665 130 G HN 0.705 nan 8.290 nan 0.000 0.528 131 F N 1.061 121.062 119.950 0.086 0.000 2.161 131 F HA 0.005 4.532 4.527 0.000 0.000 0.300 131 F C 2.360 178.199 175.800 0.065 0.000 1.089 131 F CA 2.449 60.489 58.000 0.067 0.000 1.282 131 F CB 0.116 39.140 39.000 0.040 0.000 1.010 131 F HN 0.351 nan 8.300 nan 0.000 0.485 132 E N 0.675 121.048 120.200 0.289 0.000 2.110 132 E HA -0.212 4.139 4.350 0.001 0.000 0.193 132 E C 2.182 178.833 176.600 0.085 0.000 0.988 132 E CA 1.881 58.395 56.400 0.190 0.000 0.804 132 E CB -0.347 29.449 29.700 0.161 0.000 0.745 132 E HN 0.499 nan 8.360 nan 0.000 0.458 133 I N 0.518 121.132 120.570 0.074 0.000 2.226 133 I HA -0.257 3.914 4.170 0.001 0.000 0.245 133 I C 2.152 178.265 176.117 -0.006 0.000 1.100 133 I CA 0.920 62.245 61.300 0.041 0.000 1.374 133 I CB -0.262 37.774 38.000 0.060 0.000 1.057 133 I HN 0.118 nan 8.210 nan 0.000 0.413 134 L N 0.371 121.558 121.223 -0.060 0.000 2.083 134 L HA -0.220 4.120 4.340 0.001 0.000 0.209 134 L C 2.479 179.254 176.870 -0.159 0.000 1.083 134 L CA 1.547 56.305 54.840 -0.137 0.000 0.752 134 L CB -0.644 41.261 42.059 -0.257 0.000 0.899 134 L HN 0.313 nan 8.230 nan 0.000 0.433 135 E N -0.321 119.774 120.200 -0.174 0.000 2.110 135 E HA -0.204 4.147 4.350 0.001 0.000 0.193 135 E C 2.142 178.725 176.600 -0.027 0.000 0.988 135 E CA 0.890 57.233 56.400 -0.094 0.000 0.804 135 E CB 0.082 29.782 29.700 -0.000 0.000 0.745 135 E HN 0.428 nan 8.360 nan 0.000 0.458 136 E N 0.425 120.619 120.200 -0.009 0.000 2.051 136 E HA -0.147 4.203 4.350 0.001 0.000 0.192 136 E C 2.332 178.935 176.600 0.004 0.000 0.991 136 E CA 0.704 57.105 56.400 0.001 0.000 0.799 136 E CB -0.321 29.386 29.700 0.010 0.000 0.748 136 E HN 0.116 nan 8.360 nan 0.000 0.449 137 V N 1.095 121.025 119.914 0.026 0.000 2.343 137 V HA -0.277 3.843 4.120 0.001 0.000 0.247 137 V C 2.506 178.705 176.094 0.175 0.000 1.051 137 V CA 1.598 63.967 62.300 0.115 0.000 1.036 137 V CB -0.379 31.494 31.823 0.083 0.000 0.654 137 V HN 0.343 nan 8.190 nan 0.000 0.451 138 C N -0.498 118.833 119.300 0.052 0.000 2.429 138 C HA -0.120 4.340 4.460 0.001 0.000 0.277 138 C C 2.748 177.762 174.990 0.040 0.000 1.262 138 C CA 1.007 60.051 59.018 0.044 0.000 1.733 138 C CB -0.920 26.808 27.740 -0.019 0.000 2.010 138 C HN 0.526 nan 8.230 nan 0.000 0.483 139 K N 1.884 122.288 120.400 0.006 0.000 2.057 139 K HA -0.101 4.220 4.320 0.001 0.000 0.207 139 K C 2.013 178.582 176.600 -0.053 0.000 1.049 139 K CA 2.029 58.308 56.287 -0.013 0.000 0.931 139 K CB -0.504 31.989 32.500 -0.013 0.000 0.714 139 K HN 0.416 nan 8.250 nan 0.000 0.440 140 A N 0.608 123.361 122.820 -0.112 0.000 2.168 140 A HA -0.090 4.230 4.320 0.001 0.000 0.215 140 A C 0.867 178.160 177.584 -0.486 0.000 1.152 140 A CA 0.795 52.663 52.037 -0.282 0.000 0.716 140 A CB -0.358 18.437 19.000 -0.341 0.000 0.794 140 A HN 0.408 nan 8.150 nan 0.000 0.465 141 H N -1.389 117.667 119.070 -0.023 0.000 2.567 141 H HA 0.288 4.844 4.556 0.001 0.000 0.267 141 H C 1.241 176.557 175.328 -0.020 0.000 1.148 141 H CA 0.161 56.195 56.048 -0.023 0.000 1.031 141 H CB -0.043 29.700 29.762 -0.032 0.000 1.691 141 H HN 0.525 nan 8.280 nan 0.000 0.588 142 G N 1.731 110.556 108.800 0.042 0.000 2.305 142 G HA2 -0.288 3.672 3.960 0.001 0.000 0.287 142 G HA3 -0.288 3.672 3.960 0.001 0.000 0.287 142 G C 0.171 175.092 174.900 0.035 0.000 1.036 142 G CA 0.559 45.676 45.100 0.030 0.000 0.887 142 G HN 0.524 nan 8.290 nan 0.000 0.505 143 C N -0.098 119.226 119.300 0.039 0.000 2.417 143 C HA 0.820 5.281 4.460 0.001 0.000 0.324 143 C C 0.144 175.143 174.990 0.015 0.000 1.240 143 C CA -0.660 58.372 59.018 0.024 0.000 1.632 143 C CB 1.474 29.225 27.740 0.019 0.000 2.241 143 C HN 0.651 nan 8.230 nan 0.000 0.499 144 E N 4.838 125.047 120.200 0.015 0.000 2.199 144 E HA 0.640 4.990 4.350 0.001 0.000 0.269 144 E C -1.261 175.352 176.600 0.023 0.000 0.899 144 E CA -0.547 55.865 56.400 0.020 0.000 0.772 144 E CB 1.233 30.949 29.700 0.026 0.000 1.155 144 E HN 0.746 nan 8.360 nan 0.000 0.408 145 I N 3.827 124.417 120.570 0.033 0.000 2.359 145 I HA 0.295 4.466 4.170 0.001 0.000 0.294 145 I C -0.672 175.499 176.117 0.090 0.000 0.987 145 I CA -1.099 60.233 61.300 0.054 0.000 1.225 145 I CB 1.746 39.771 38.000 0.041 0.000 1.366 145 I HN 0.301 nan 8.210 nan 0.000 0.466 146 V N 7.133 127.096 119.914 0.083 0.000 2.417 146 V HA 0.385 4.506 4.120 0.001 0.000 0.291 146 V C -0.076 176.068 176.094 0.083 0.000 1.024 146 V CA -0.654 61.690 62.300 0.072 0.000 0.861 146 V CB 1.958 33.807 31.823 0.043 0.000 0.985 146 V HN 0.402 nan 8.190 nan 0.000 0.436 147 V N 6.172 126.133 119.914 0.080 0.000 2.448 147 V HA 0.397 4.517 4.120 0.001 0.000 0.295 147 V C 0.873 176.982 176.094 0.026 0.000 1.025 147 V CA -0.344 61.996 62.300 0.067 0.000 0.859 147 V CB 1.763 33.632 31.823 0.076 0.000 0.988 147 V HN 0.836 nan 8.190 nan 0.000 0.431 148 I N 0.766 121.338 120.570 0.003 0.000 3.645 148 I HA 0.335 4.505 4.170 0.001 0.000 0.300 148 I C 0.231 176.340 176.117 -0.013 0.000 1.260 148 I CA 0.456 61.761 61.300 0.007 0.000 1.365 148 I CB 0.122 38.136 38.000 0.024 0.000 1.077 148 I HN 0.524 nan 8.210 nan 0.000 0.439 149 N N 3.105 121.752 118.700 -0.087 0.000 2.648 149 N HA 0.161 4.901 4.740 0.001 0.000 0.261 149 N C -0.887 174.639 175.510 0.028 0.000 1.138 149 N CA -0.221 52.789 53.050 -0.066 0.000 0.804 149 N CB 1.857 40.223 38.487 -0.201 0.000 1.237 149 N HN 0.180 nan 8.380 nan 0.000 0.532 150 Q N 2.798 122.614 119.800 0.028 0.000 2.664 150 Q HA 0.051 4.391 4.340 0.001 0.000 0.223 150 Q C -0.597 175.421 176.000 0.030 0.000 1.298 150 Q CA 0.224 56.039 55.803 0.020 0.000 0.965 150 Q CB 0.002 28.732 28.738 -0.013 0.000 1.510 150 Q HN 0.599 nan 8.270 nan 0.000 0.567 151 E N 0.836 121.085 120.200 0.082 0.000 2.437 151 E HA 0.437 4.787 4.350 0.001 0.000 0.280 151 E C -1.392 175.217 176.600 0.015 0.000 1.044 151 E CA -1.011 55.417 56.400 0.046 0.000 0.826 151 E CB 1.028 30.768 29.700 0.068 0.000 1.358 151 E HN 0.160 nan 8.360 nan 0.000 0.459 152 D N 0.070 120.431 120.400 -0.066 0.000 2.350 152 D HA 0.516 5.156 4.640 0.001 0.000 0.238 152 D C -1.172 175.020 176.300 -0.180 0.000 0.989 152 D CA -0.572 53.345 54.000 -0.137 0.000 0.921 152 D CB 1.937 42.663 40.800 -0.122 0.000 1.297 152 D HN 0.195 nan 8.370 nan 0.000 0.490 153 K N 0.400 120.655 120.400 -0.242 0.000 2.259 153 K HA 0.196 4.516 4.320 0.001 0.000 0.249 153 K C 0.833 177.341 176.600 -0.153 0.000 0.942 153 K CA -0.583 55.577 56.287 -0.212 0.000 0.816 153 K CB 1.971 34.296 32.500 -0.292 0.000 1.155 153 K HN 0.286 nan 8.250 nan 0.000 0.428 154 E N 2.107 122.238 120.200 -0.115 0.000 2.077 154 E HA -0.271 4.079 4.350 0.001 0.000 0.193 154 E C 1.448 177.997 176.600 -0.084 0.000 0.989 154 E CA 1.957 58.303 56.400 -0.090 0.000 0.800 154 E CB 0.376 30.034 29.700 -0.071 0.000 0.746 154 E HN 0.708 nan 8.360 nan 0.000 0.452 155 E N 1.338 121.486 120.200 -0.086 0.000 2.031 155 E HA -0.245 4.105 4.350 0.001 0.000 0.193 155 E C 1.711 178.268 176.600 -0.072 0.000 0.994 155 E CA 1.499 57.856 56.400 -0.073 0.000 0.800 155 E CB -0.797 28.861 29.700 -0.069 0.000 0.752 155 E HN 0.508 nan 8.360 nan 0.000 0.447 156 E N -0.349 119.799 120.200 -0.087 0.000 2.110 156 E HA -0.096 4.254 4.350 0.001 0.000 0.193 156 E C 2.206 178.760 176.600 -0.077 0.000 0.988 156 E CA 0.818 57.171 56.400 -0.079 0.000 0.804 156 E CB -0.140 29.506 29.700 -0.091 0.000 0.745 156 E HN 0.483 nan 8.360 nan 0.000 0.458 157 L N 0.436 121.603 121.223 -0.093 0.000 2.012 157 L HA -0.179 4.161 4.340 0.001 0.000 0.210 157 L C 2.332 179.159 176.870 -0.072 0.000 1.073 157 L CA 1.356 56.139 54.840 -0.094 0.000 0.748 157 L CB -0.374 41.625 42.059 -0.100 0.000 0.891 157 L HN 0.165 nan 8.230 nan 0.000 0.431 158 V N -0.009 119.866 119.914 -0.064 0.000 2.343 158 V HA -0.298 3.822 4.120 0.001 0.000 0.247 158 V C 2.488 178.557 176.094 -0.043 0.000 1.051 158 V CA 1.916 64.186 62.300 -0.051 0.000 1.036 158 V CB -0.400 31.394 31.823 -0.048 0.000 0.654 158 V HN 0.497 nan 8.190 nan 0.000 0.451 159 E N -0.154 120.020 120.200 -0.043 0.000 2.051 159 E HA -0.269 4.081 4.350 0.001 0.000 0.192 159 E C 1.910 178.496 176.600 -0.024 0.000 0.991 159 E CA 1.712 58.093 56.400 -0.033 0.000 0.799 159 E CB -0.068 29.610 29.700 -0.035 0.000 0.748 159 E HN 0.604 nan 8.360 nan 0.000 0.449 160 D N 0.294 120.678 120.400 -0.027 0.000 2.144 160 D HA -0.159 4.481 4.640 0.001 0.000 0.199 160 D C 1.871 178.170 176.300 -0.003 0.000 0.984 160 D CA 0.462 54.456 54.000 -0.009 0.000 0.834 160 D CB -0.202 40.587 40.800 -0.017 0.000 0.955 160 D HN 0.119 nan 8.370 nan 0.000 0.465 161 L N 0.339 121.549 121.223 -0.022 0.000 2.042 161 L HA -0.158 4.182 4.340 0.001 0.000 0.210 161 L C 2.068 178.918 176.870 -0.033 0.000 1.076 161 L CA 1.330 56.153 54.840 -0.030 0.000 0.749 161 L CB -0.330 41.705 42.059 -0.041 0.000 0.893 161 L HN -0.081 nan 8.230 nan 0.000 0.432 162 V N -1.381 118.517 119.914 -0.025 0.000 2.295 162 V HA -0.259 3.861 4.120 0.001 0.000 0.246 162 V C 2.611 178.701 176.094 -0.006 0.000 1.049 162 V CA 1.905 64.193 62.300 -0.021 0.000 1.024 162 V CB -0.910 30.902 31.823 -0.018 0.000 0.648 162 V HN 0.473 nan 8.190 nan 0.000 0.447 163 S N -0.436 115.267 115.700 0.005 0.000 2.382 163 S HA -0.088 4.383 4.470 0.001 0.000 0.228 163 S C 1.882 176.508 174.600 0.044 0.000 1.027 163 S CA 1.503 59.718 58.200 0.026 0.000 0.991 163 S CB -0.332 62.885 63.200 0.028 0.000 0.823 163 S HN 0.484 nan 8.310 nan 0.000 0.469 164 I N 1.041 121.626 120.570 0.024 0.000 2.179 164 I HA -0.196 3.974 4.170 0.001 0.000 0.242 164 I C 2.101 178.190 176.117 -0.047 0.000 1.088 164 I CA 1.119 62.418 61.300 -0.003 0.000 1.357 164 I CB -0.311 37.653 38.000 -0.061 0.000 1.051 164 I HN 0.254 nan 8.210 nan 0.000 0.409 165 L N -0.012 121.173 121.223 -0.064 0.000 2.046 165 L HA -0.208 4.132 4.340 0.001 0.000 0.208 165 L C 2.555 179.453 176.870 0.047 0.000 1.077 165 L CA 1.125 55.936 54.840 -0.047 0.000 0.747 165 L CB -0.453 41.576 42.059 -0.051 0.000 0.896 165 L HN 0.102 nan 8.230 nan 0.000 0.432 166 V N -0.492 119.448 119.914 0.044 0.000 2.407 166 V HA -0.271 3.849 4.120 0.001 0.000 0.248 166 V C 2.691 178.855 176.094 0.116 0.000 1.055 166 V CA 1.900 64.238 62.300 0.062 0.000 1.049 166 V CB -0.698 31.149 31.823 0.041 0.000 0.662 166 V HN 0.645 nan 8.190 nan 0.000 0.455 167 S N -0.089 115.703 115.700 0.153 0.000 2.383 167 S HA -0.180 4.290 4.470 0.001 0.000 0.227 167 S C 1.995 176.749 174.600 0.257 0.000 1.026 167 S CA 1.420 59.734 58.200 0.190 0.000 0.981 167 S CB -0.823 62.496 63.200 0.198 0.000 0.818 167 S HN 0.525 nan 8.310 nan 0.000 0.472 168 F N 2.604 122.571 119.950 0.028 0.000 2.186 168 F HA -0.087 4.440 4.527 0.000 0.000 0.299 168 F C 3.175 179.015 175.800 0.066 0.000 1.090 168 F CA 1.008 59.028 58.000 0.034 0.000 1.307 168 F CB -0.336 38.675 39.000 0.018 0.000 1.019 168 F HN 0.461 nan 8.300 nan 0.000 0.489 169 S N 0.103 115.949 115.700 0.245 0.000 2.368 169 S HA -0.133 4.337 4.470 0.001 0.000 0.225 169 S C 2.300 177.075 174.600 0.292 0.000 1.030 169 S CA 1.284 59.611 58.200 0.211 0.000 0.999 169 S CB -1.276 61.973 63.200 0.081 0.000 0.844 169 S HN 0.349 nan 8.310 nan 0.000 0.459 170 G N 2.268 111.191 108.800 0.205 0.000 2.418 170 G HA2 -0.159 3.801 3.960 0.001 0.000 0.217 170 G HA3 -0.159 3.801 3.960 0.001 0.000 0.217 170 G C 1.572 176.559 174.900 0.145 0.000 1.158 170 G CA 0.844 46.048 45.100 0.173 0.000 0.771 170 G HN 0.634 nan 8.290 nan 0.000 0.545 171 K N 0.183 120.632 120.400 0.081 0.000 2.057 171 K HA 0.057 4.377 4.320 0.001 0.000 0.207 171 K C 2.459 179.087 176.600 0.046 0.000 1.049 171 K CA 0.715 57.007 56.287 0.009 0.000 0.931 171 K CB -0.395 32.029 32.500 -0.126 0.000 0.714 171 K HN 0.291 nan 8.250 nan 0.000 0.440 172 L N 0.035 121.324 121.223 0.110 0.000 2.141 172 L HA -0.170 4.170 4.340 0.001 0.000 0.209 172 L C 2.530 179.478 176.870 0.129 0.000 1.094 172 L CA 0.960 55.879 54.840 0.132 0.000 0.763 172 L CB -0.425 41.749 42.059 0.191 0.000 0.908 172 L HN 0.114 nan 8.230 nan 0.000 0.437 173 Y N 0.741 121.074 120.300 0.055 0.000 2.181 173 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 173 Y C 2.346 178.185 175.900 -0.102 0.000 1.146 173 Y CA 1.533 59.545 58.100 -0.146 0.000 1.164 173 Y CB -0.510 37.780 38.460 -0.284 0.000 0.982 173 Y HN 0.086 nan 8.280 nan 0.000 0.515 174 G N 0.478 109.298 108.800 0.034 0.000 2.422 174 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 174 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 174 G C 1.486 176.332 174.900 -0.089 0.000 1.146 174 G CA 1.148 46.240 45.100 -0.014 0.000 0.769 174 G HN 0.549 nan 8.290 nan 0.000 0.547 175 M N -0.443 119.107 119.600 -0.083 0.000 2.494 175 M HA 0.360 4.840 4.480 0.001 0.000 0.232 175 M C 0.452 176.679 176.300 -0.121 0.000 1.137 175 M CA 0.066 55.316 55.300 -0.083 0.000 1.012 175 M CB 0.167 32.735 32.600 -0.052 0.000 1.567 175 M HN 0.017 nan 8.290 nan 0.000 0.486 176 R N 0.997 121.369 120.500 -0.213 0.000 3.336 176 R HA -0.106 4.235 4.340 0.001 0.000 0.260 176 R C -0.439 175.773 176.300 -0.148 0.000 1.032 176 R CA 0.846 56.784 56.100 -0.270 0.000 0.693 176 R CB -2.974 27.188 30.300 -0.230 0.000 1.134 176 R HN 0.799 nan 8.270 nan 0.000 0.433 177 S N -1.781 113.869 115.700 -0.083 0.000 2.585 177 S HA 0.337 4.807 4.470 0.001 0.000 0.273 177 S C 1.722 176.336 174.600 0.023 0.000 1.339 177 S CA 0.204 58.399 58.200 -0.009 0.000 1.028 177 S CB 1.132 64.353 63.200 0.036 0.000 0.906 177 S HN 0.562 nan 8.310 nan 0.000 0.528 178 H N 1.474 120.560 119.070 0.028 0.000 2.521 178 H HA 0.142 4.698 4.556 0.001 0.000 0.286 178 H C 1.592 176.968 175.328 0.080 0.000 1.034 178 H CA 1.520 57.595 56.048 0.044 0.000 1.278 178 H CB -0.387 29.391 29.762 0.027 0.000 1.386 178 H HN 0.775 nan 8.280 nan 0.000 0.567 179 K N -0.563 119.893 120.400 0.093 0.000 2.387 179 K HA 0.051 4.371 4.320 0.001 0.000 0.198 179 K C 1.284 177.960 176.600 0.127 0.000 1.022 179 K CA 0.191 56.534 56.287 0.092 0.000 1.128 179 K CB 0.091 32.632 32.500 0.069 0.000 0.853 179 K HN 0.667 nan 8.250 nan 0.000 0.523 180 Y N 2.718 123.054 120.300 0.059 0.000 2.224 180 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 180 Y C 1.533 177.481 175.900 0.080 0.000 1.146 180 Y CA 1.780 59.935 58.100 0.091 0.000 1.182 180 Y CB 0.212 38.759 38.460 0.144 0.000 0.983 180 Y HN 0.012 nan 8.280 nan 0.000 0.524 181 E N 0.307 120.561 120.200 0.089 0.000 2.107 181 E HA -0.120 4.231 4.350 0.001 0.000 0.191 181 E C 2.018 178.578 176.600 -0.066 0.000 0.982 181 E CA 1.150 57.543 56.400 -0.011 0.000 0.809 181 E CB -0.152 29.607 29.700 0.099 0.000 0.756 181 E HN 0.276 nan 8.360 nan 0.000 0.459 182 K N 0.010 120.398 120.400 -0.021 0.000 2.063 182 K HA -0.114 4.206 4.320 0.001 0.000 0.208 182 K C 1.856 178.421 176.600 -0.058 0.000 1.048 182 K CA 1.027 57.299 56.287 -0.024 0.000 0.928 182 K CB -0.214 32.289 32.500 0.004 0.000 0.713 182 K HN -0.013 nan 8.250 nan 0.000 0.442 183 V N 0.667 120.530 119.914 -0.086 0.000 2.548 183 V HA -0.207 3.913 4.120 0.001 0.000 0.249 183 V C 2.556 178.553 176.094 -0.161 0.000 1.055 183 V CA 2.142 64.384 62.300 -0.097 0.000 1.065 183 V CB -0.811 30.975 31.823 -0.062 0.000 0.681 183 V HN 0.454 nan 8.190 nan 0.000 0.462 184 K N 0.999 121.227 120.400 -0.287 0.000 1.991 184 K HA -0.272 4.049 4.320 0.001 0.000 0.212 184 K C 2.452 178.972 176.600 -0.133 0.000 1.049 184 K CA 2.715 58.840 56.287 -0.269 0.000 0.932 184 K CB -1.410 30.878 32.500 -0.353 0.000 0.717 184 K HN 0.552 nan 8.250 nan 0.000 0.441 185 K N 0.406 120.745 120.400 -0.101 0.000 2.032 185 K HA -0.211 4.110 4.320 0.001 0.000 0.218 185 K C 2.577 179.144 176.600 -0.054 0.000 1.054 185 K CA 1.997 58.249 56.287 -0.059 0.000 0.941 185 K CB -1.821 30.655 32.500 -0.041 0.000 0.720 185 K HN 0.655 nan 8.250 nan 0.000 0.449 186 C N -0.213 119.052 119.300 -0.057 0.000 2.367 186 C HA -0.144 4.316 4.460 0.001 0.000 0.276 186 C C 2.741 177.702 174.990 -0.048 0.000 1.195 186 C CA 1.289 60.278 59.018 -0.048 0.000 1.756 186 C CB -0.885 26.827 27.740 -0.047 0.000 2.046 186 C HN 0.549 nan 8.230 nan 0.000 0.453 187 V N 0.362 120.242 119.914 -0.056 0.000 2.332 187 V HA -0.248 3.873 4.120 0.001 0.000 0.248 187 V C 2.283 178.353 176.094 -0.040 0.000 1.055 187 V CA 2.215 64.487 62.300 -0.047 0.000 1.038 187 V CB -0.798 30.996 31.823 -0.049 0.000 0.651 187 V HN 0.613 nan 8.190 nan 0.000 0.450 188 E N -0.488 119.685 120.200 -0.045 0.000 2.153 188 E HA -0.198 4.152 4.350 0.001 0.000 0.194 188 E C 2.298 178.881 176.600 -0.028 0.000 0.988 188 E CA 0.996 57.375 56.400 -0.034 0.000 0.811 188 E CB -0.051 29.628 29.700 -0.035 0.000 0.746 188 E HN 0.563 nan 8.360 nan 0.000 0.466 189 E N 0.156 120.339 120.200 -0.029 0.000 2.107 189 E HA -0.098 4.252 4.350 0.001 0.000 0.191 189 E C 1.901 178.486 176.600 -0.025 0.000 0.982 189 E CA 0.788 57.173 56.400 -0.025 0.000 0.809 189 E CB 0.087 29.773 29.700 -0.024 0.000 0.756 189 E HN 0.290 nan 8.360 nan 0.000 0.459 190 L N 0.274 121.480 121.223 -0.028 0.000 2.585 190 L HA 0.125 4.465 4.340 0.001 0.000 0.226 190 L C 2.029 178.883 176.870 -0.026 0.000 1.113 190 L CA 0.152 54.975 54.840 -0.028 0.000 0.876 190 L CB 0.099 42.139 42.059 -0.031 0.000 1.072 190 L HN -0.155 nan 8.230 nan 0.000 0.468 191 K N 0.563 120.949 120.400 -0.024 0.000 2.362 191 K HA -0.010 4.310 4.320 0.001 0.000 0.200 191 K C 0.453 177.041 176.600 -0.020 0.000 1.046 191 K CA 0.302 56.576 56.287 -0.021 0.000 0.952 191 K CB -0.146 32.342 32.500 -0.019 0.000 0.753 191 K HN 0.531 nan 8.250 nan 0.000 0.466 192 N N 0.000 118.688 118.700 -0.021 0.000 1.763 192 N HA 0.000 4.740 4.740 0.001 0.000 0.220 192 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 192 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667