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 1tc6_1_B DATA FIRST_RESID 78 DATA SEQUENCE FQAEVNRMMK LIINSLYKNK EIFLRELISN ASDALDKIRL ISLTDENALA DATA SEQUENCE GNEELTVKIK CDKEKNLLHV TDTGVGMTRE ELVKNLXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX TSELIGQFGV GFYSAFLVAD KVIVTSKHNN DTQHIWESDS DATA SEQUENCE NEFSVIADPR GNTLGRGTTI TLVLKEEASD YLELDTIKNL VKKYSQFINF DATA SEQUENCE PIYVWSSKTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XTVWDWELMN 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 78 F HA 0.000 nan 4.527 nan 0.000 0.279 78 F C 0.000 175.802 175.800 0.003 0.000 0.967 78 F CA 0.000 58.002 58.000 0.002 0.000 1.383 78 F CB 0.000 39.002 39.000 0.003 0.000 1.145 79 Q N 1.704 121.465 119.800 -0.066 0.000 2.030 79 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 79 Q C 2.352 178.392 176.000 0.067 0.000 0.986 79 Q CA 2.964 58.763 55.803 -0.008 0.000 0.843 79 Q CB -1.282 27.406 28.738 -0.084 0.000 0.904 79 Q HN 0.888 nan 8.270 nan 0.000 0.420 80 A N 0.744 123.591 122.820 0.045 0.000 1.978 80 A HA 0.043 4.362 4.320 -0.000 0.000 0.220 80 A C 2.346 179.969 177.584 0.065 0.000 1.170 80 A CA 2.614 54.676 52.037 0.043 0.000 0.636 80 A CB -0.998 18.018 19.000 0.027 0.000 0.810 80 A HN 0.888 nan 8.150 nan 0.000 0.448 81 E N -0.559 119.704 120.200 0.105 0.000 2.031 81 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 81 E C 2.080 178.735 176.600 0.092 0.000 0.994 81 E CA 1.665 58.124 56.400 0.099 0.000 0.800 81 E CB -1.284 28.496 29.700 0.132 0.000 0.752 81 E HN 0.422 nan 8.360 nan 0.000 0.447 82 V N 1.839 121.844 119.914 0.152 0.000 2.332 82 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 82 V C 2.905 179.046 176.094 0.079 0.000 1.055 82 V CA 2.598 64.972 62.300 0.123 0.000 1.038 82 V CB -1.641 30.304 31.823 0.203 0.000 0.651 82 V HN 0.854 nan 8.190 nan 0.000 0.450 83 N N 0.212 118.956 118.700 0.073 0.000 2.069 83 N HA -0.287 4.453 4.740 -0.000 0.000 0.191 83 N C 2.166 177.693 175.510 0.028 0.000 1.031 83 N CA 2.984 56.060 53.050 0.045 0.000 0.852 83 N CB -0.804 37.703 38.487 0.032 0.000 1.018 83 N HN 0.587 nan 8.380 nan 0.000 0.423 84 R N -0.373 120.143 120.500 0.027 0.000 2.091 84 R HA 0.089 4.429 4.340 -0.000 0.000 0.238 84 R C 2.354 178.659 176.300 0.008 0.000 1.136 84 R CA 2.116 58.224 56.100 0.013 0.000 0.959 84 R CB -1.143 29.167 30.300 0.016 0.000 0.856 84 R HN 0.665 nan 8.270 nan 0.000 0.437 85 M N 0.612 120.221 119.600 0.016 0.000 2.065 85 M HA -0.013 4.466 4.480 -0.000 0.000 0.259 85 M C 2.367 178.669 176.300 0.004 0.000 1.069 85 M CA 2.123 57.428 55.300 0.009 0.000 1.110 85 M CB -0.328 32.279 32.600 0.011 0.000 1.328 85 M HN 0.456 nan 8.290 nan 0.000 0.405 86 M N -0.167 119.442 119.600 0.015 0.000 2.108 86 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 86 M C 2.395 178.676 176.300 -0.030 0.000 1.066 86 M CA 2.446 57.753 55.300 0.011 0.000 1.107 86 M CB -0.949 31.678 32.600 0.044 0.000 1.356 86 M HN 0.416 nan 8.290 nan 0.000 0.406 87 K N 0.534 120.918 120.400 -0.027 0.000 2.057 87 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 87 K C 1.789 178.352 176.600 -0.061 0.000 1.049 87 K CA 1.700 57.955 56.287 -0.053 0.000 0.931 87 K CB -1.411 31.071 32.500 -0.030 0.000 0.714 87 K HN 0.301 nan 8.250 nan 0.000 0.440 88 L N 0.484 121.685 121.223 -0.036 0.000 2.046 88 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 88 L C 2.403 179.249 176.870 -0.040 0.000 1.077 88 L CA 1.476 56.297 54.840 -0.031 0.000 0.747 88 L CB -0.168 41.881 42.059 -0.016 0.000 0.896 88 L HN 0.477 nan 8.230 nan 0.000 0.432 89 I N -0.958 119.587 120.570 -0.041 0.000 2.163 89 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 89 I C 2.385 178.450 176.117 -0.087 0.000 1.081 89 I CA 1.561 62.836 61.300 -0.041 0.000 1.353 89 I CB -0.385 37.604 38.000 -0.019 0.000 1.054 89 I HN 0.163 nan 8.210 nan 0.000 0.407 90 I N 1.139 121.610 120.570 -0.165 0.000 2.248 90 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 90 I C 1.796 177.760 176.117 -0.255 0.000 1.107 90 I CA 1.464 62.555 61.300 -0.349 0.000 1.373 90 I CB -0.573 37.059 38.000 -0.614 0.000 1.055 90 I HN 0.356 nan 8.210 nan 0.000 0.418 91 N N 0.340 118.944 118.700 -0.158 0.000 2.398 91 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 91 N C 1.725 177.208 175.510 -0.045 0.000 1.122 91 N CA 1.009 54.001 53.050 -0.097 0.000 0.866 91 N CB 0.101 38.548 38.487 -0.067 0.000 0.970 91 N HN 0.381 nan 8.380 nan 0.000 0.462 92 S N -0.439 115.237 115.700 -0.040 0.000 2.603 92 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 92 S C 0.772 175.383 174.600 0.019 0.000 0.967 92 S CA -0.109 58.089 58.200 -0.005 0.000 0.920 92 S CB -0.020 63.177 63.200 -0.005 0.000 0.773 92 S HN 0.081 nan 8.310 nan 0.000 0.529 93 L N 0.375 121.604 121.223 0.009 0.000 2.313 93 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 93 L C -0.193 176.730 176.870 0.089 0.000 1.010 93 L CA -1.463 53.409 54.840 0.054 0.000 0.814 93 L CB 0.795 42.875 42.059 0.036 0.000 1.304 93 L HN 0.176 nan 8.230 nan 0.000 0.441 94 Y N 2.256 122.570 120.300 0.023 0.000 2.304 94 Y HA 0.432 4.982 4.550 -0.000 0.000 0.327 94 Y C -0.475 175.454 175.900 0.048 0.000 1.209 94 Y CA -0.796 57.325 58.100 0.034 0.000 1.299 94 Y CB 0.719 39.203 38.460 0.039 0.000 1.249 94 Y HN 0.470 nan 8.280 nan 0.000 0.519 95 K N 3.875 123.588 120.400 -1.146 0.000 2.578 95 K HA 0.159 4.478 4.320 -0.000 0.000 0.263 95 K C -1.886 174.264 176.600 -0.750 0.000 0.973 95 K CA -0.820 55.001 56.287 -0.776 0.000 0.909 95 K CB 0.441 32.776 32.500 -0.275 0.000 1.326 95 K HN 0.553 nan 8.250 nan 0.000 0.440 96 N N 3.258 121.641 118.700 -0.528 0.000 2.416 96 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 96 N C 0.165 175.674 175.510 -0.001 0.000 1.195 96 N CA 0.172 53.151 53.050 -0.118 0.000 0.943 96 N CB 0.860 39.407 38.487 0.101 0.000 1.115 96 N HN 0.623 nan 8.380 nan 0.000 0.481 97 K N 2.082 122.519 120.400 0.062 0.000 2.442 97 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 97 K C 1.304 178.022 176.600 0.197 0.000 1.045 97 K CA 1.046 57.400 56.287 0.110 0.000 0.937 97 K CB 0.146 32.724 32.500 0.131 0.000 0.757 97 K HN 0.706 nan 8.250 nan 0.000 0.474 98 E N 0.681 121.009 120.200 0.213 0.000 2.333 98 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 98 E C 1.974 178.439 176.600 -0.225 0.000 1.007 98 E CA 1.141 57.588 56.400 0.079 0.000 0.845 98 E CB -0.768 29.060 29.700 0.213 0.000 0.766 98 E HN 0.332 nan 8.360 nan 0.000 0.507 99 I N 1.796 122.272 120.570 -0.157 0.000 3.010 99 I HA -0.146 4.024 4.170 -0.000 0.000 0.271 99 I C 2.224 178.136 176.117 -0.342 0.000 1.293 99 I CA 1.499 62.598 61.300 -0.336 0.000 1.452 99 I CB -1.844 36.076 38.000 -0.134 0.000 1.082 99 I HN 0.415 nan 8.210 nan 0.000 0.484 100 F N -0.033 119.740 119.950 -0.296 0.000 2.134 100 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 100 F C 1.790 177.421 175.800 -0.281 0.000 1.097 100 F CA 1.704 59.546 58.000 -0.263 0.000 1.264 100 F CB -1.148 37.689 39.000 -0.272 0.000 1.001 100 F HN 0.165 nan 8.300 nan 0.000 0.479 101 L N 1.233 121.400 121.223 -1.760 0.000 2.046 101 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 101 L C 2.815 179.286 176.870 -0.666 0.000 1.077 101 L CA 1.751 55.826 54.840 -1.275 0.000 0.747 101 L CB -0.991 40.320 42.059 -1.246 0.000 0.896 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 R N -0.711 119.322 120.500 -0.779 0.000 2.091 102 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 102 R C 1.956 178.102 176.300 -0.256 0.000 1.136 102 R CA 1.627 57.393 56.100 -0.556 0.000 0.959 102 R CB -0.132 29.696 30.300 -0.788 0.000 0.856 102 R HN 0.383 nan 8.270 nan 0.000 0.437 103 E N 0.719 120.774 120.200 -0.242 0.000 2.106 103 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 103 E C 2.122 178.681 176.600 -0.070 0.000 0.984 103 E CA 0.871 57.209 56.400 -0.104 0.000 0.806 103 E CB -0.141 29.523 29.700 -0.060 0.000 0.750 103 E HN 0.438 nan 8.360 nan 0.000 0.458 104 L N 0.288 121.442 121.223 -0.114 0.000 2.072 104 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 104 L C 2.528 179.369 176.870 -0.048 0.000 1.079 104 L CA 0.772 55.579 54.840 -0.054 0.000 0.752 104 L CB -0.364 41.659 42.059 -0.061 0.000 0.906 104 L HN 0.071 nan 8.230 nan 0.000 0.436 105 I N -0.778 119.745 120.570 -0.079 0.000 2.286 105 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 105 I C 2.858 178.973 176.117 -0.003 0.000 1.115 105 I CA 1.210 62.490 61.300 -0.034 0.000 1.392 105 I CB -0.221 37.763 38.000 -0.026 0.000 1.065 105 I HN 0.245 nan 8.210 nan 0.000 0.418 106 S N 1.286 116.982 115.700 -0.007 0.000 2.348 106 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 106 S C 1.913 176.520 174.600 0.012 0.000 1.033 106 S CA 1.862 60.073 58.200 0.018 0.000 1.010 106 S CB -0.268 62.940 63.200 0.013 0.000 0.891 106 S HN 0.404 nan 8.310 nan 0.000 0.442 107 N N 1.751 120.451 118.700 -0.000 0.000 2.166 107 N HA -0.003 4.737 4.740 -0.000 0.000 0.186 107 N C 1.870 177.359 175.510 -0.036 0.000 1.019 107 N CA 1.352 54.395 53.050 -0.011 0.000 0.856 107 N CB -0.908 37.578 38.487 -0.002 0.000 0.993 107 N HN 0.543 nan 8.380 nan 0.000 0.426 108 A N 0.091 122.888 122.820 -0.038 0.000 1.902 108 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 108 A C 2.475 179.997 177.584 -0.104 0.000 1.181 108 A CA 1.903 53.897 52.037 -0.072 0.000 0.623 108 A CB -0.894 18.072 19.000 -0.056 0.000 0.818 108 A HN 0.320 nan 8.150 nan 0.000 0.443 109 S N -0.134 115.550 115.700 -0.027 0.000 2.356 109 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 109 S C 1.652 176.265 174.600 0.020 0.000 1.032 109 S CA 1.793 60.021 58.200 0.047 0.000 1.005 109 S CB -0.538 62.755 63.200 0.155 0.000 0.867 109 S HN 0.573 nan 8.310 nan 0.000 0.449 110 D N 1.428 121.835 120.400 0.011 0.000 2.149 110 D HA -0.009 4.630 4.640 -0.000 0.000 0.198 110 D C 2.150 178.423 176.300 -0.044 0.000 0.990 110 D CA 1.327 55.331 54.000 0.006 0.000 0.839 110 D CB -0.632 40.167 40.800 -0.001 0.000 0.948 110 D HN 0.494 nan 8.370 nan 0.000 0.460 111 A N 0.326 123.089 122.820 -0.095 0.000 1.929 111 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 111 A C 2.299 179.764 177.584 -0.197 0.000 1.176 111 A CA 0.675 52.636 52.037 -0.127 0.000 0.628 111 A CB -0.682 18.239 19.000 -0.131 0.000 0.816 111 A HN 0.197 nan 8.150 nan 0.000 0.444 112 L N -0.637 120.380 121.223 -0.342 0.000 2.141 112 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 112 L C 2.003 178.627 176.870 -0.409 0.000 1.094 112 L CA 1.172 55.631 54.840 -0.634 0.000 0.763 112 L CB -0.364 40.837 42.059 -1.430 0.000 0.908 112 L HN 0.369 nan 8.230 nan 0.000 0.437 113 D N 0.019 120.356 120.400 -0.105 0.000 2.149 113 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 113 D C 2.115 178.452 176.300 0.060 0.000 0.972 113 D CA 0.967 55.066 54.000 0.165 0.000 0.835 113 D CB 0.223 41.142 40.800 0.198 0.000 0.966 113 D HN 0.298 nan 8.370 nan 0.000 0.476 114 K N 0.285 120.679 120.400 -0.009 0.000 2.057 114 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 114 K C 2.077 178.658 176.600 -0.032 0.000 1.050 114 K CA 0.533 56.810 56.287 -0.017 0.000 0.935 114 K CB 0.066 32.546 32.500 -0.033 0.000 0.715 114 K HN 0.048 nan 8.250 nan 0.000 0.439 115 I N 1.370 121.899 120.570 -0.069 0.000 2.500 115 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 115 I C 2.334 178.433 176.117 -0.030 0.000 1.142 115 I CA 0.969 62.223 61.300 -0.077 0.000 1.451 115 I CB -0.150 37.776 38.000 -0.125 0.000 1.093 115 I HN 0.029 nan 8.210 nan 0.000 0.430 116 R N 0.160 120.666 120.500 0.010 0.000 2.073 116 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 116 R C 2.268 178.604 176.300 0.059 0.000 1.134 116 R CA 1.765 57.915 56.100 0.084 0.000 0.952 116 R CB -0.399 30.047 30.300 0.243 0.000 0.850 116 R HN 0.343 nan 8.270 nan 0.000 0.433 117 L N 0.549 121.803 121.223 0.052 0.000 1.989 117 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 117 L C 2.559 179.438 176.870 0.015 0.000 1.071 117 L CA 1.408 56.268 54.840 0.033 0.000 0.749 117 L CB -0.444 41.632 42.059 0.029 0.000 0.890 117 L HN 0.293 nan 8.230 nan 0.000 0.431 118 I N -0.003 120.569 120.570 0.003 0.000 2.194 118 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 118 I C 2.725 178.839 176.117 -0.005 0.000 1.093 118 I CA 1.773 63.069 61.300 -0.007 0.000 1.355 118 I CB -0.390 37.595 38.000 -0.024 0.000 1.046 118 I HN 0.398 nan 8.210 nan 0.000 0.413 119 S N 0.907 116.605 115.700 -0.003 0.000 2.469 119 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 119 S C 1.809 176.412 174.600 0.005 0.000 0.998 119 S CA 0.738 58.937 58.200 -0.001 0.000 0.957 119 S CB -0.634 62.568 63.200 0.003 0.000 0.764 119 S HN 0.473 nan 8.310 nan 0.000 0.514 120 L N 0.556 121.784 121.223 0.009 0.000 2.395 120 L HA 0.071 4.411 4.340 -0.000 0.000 0.218 120 L C 2.082 178.955 176.870 0.005 0.000 1.130 120 L CA 1.025 55.870 54.840 0.009 0.000 0.826 120 L CB -0.453 41.613 42.059 0.012 0.000 0.941 120 L HN 0.396 nan 8.230 nan 0.000 0.451 121 T N -2.993 111.563 114.554 0.003 0.000 2.964 121 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 121 T C 0.092 174.792 174.700 0.000 0.000 1.000 121 T CA -0.094 62.007 62.100 0.002 0.000 0.992 121 T CB 0.421 69.290 68.868 0.002 0.000 1.087 121 T HN 0.014 nan 8.240 nan 0.000 0.489 122 D N 1.757 122.156 120.400 -0.002 0.000 2.460 122 D HA 0.207 4.847 4.640 -0.000 0.000 0.232 122 D C 0.949 177.246 176.300 -0.004 0.000 1.079 122 D CA -0.336 53.662 54.000 -0.003 0.000 0.864 122 D CB 1.232 42.028 40.800 -0.007 0.000 1.048 122 D HN 0.165 nan 8.370 nan 0.000 0.523 123 E N 2.937 123.135 120.200 -0.002 0.000 2.130 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 123 E C 0.375 176.973 176.600 -0.004 0.000 0.998 123 E CA 1.038 57.437 56.400 -0.002 0.000 0.806 123 E CB 0.227 29.927 29.700 -0.001 0.000 0.738 123 E HN 0.392 nan 8.360 nan 0.000 0.459 124 N N -0.390 118.306 118.700 -0.006 0.000 2.235 124 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 124 N C 0.914 176.414 175.510 -0.016 0.000 1.122 124 N CA 0.587 53.631 53.050 -0.009 0.000 0.845 124 N CB 0.879 39.362 38.487 -0.006 0.000 1.004 124 N HN 0.143 nan 8.380 nan 0.000 0.499 125 A N 0.763 123.571 122.820 -0.019 0.000 2.032 125 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 125 A C 1.844 179.402 177.584 -0.043 0.000 1.165 125 A CA 0.996 53.013 52.037 -0.033 0.000 0.645 125 A CB -0.357 18.623 19.000 -0.034 0.000 0.807 125 A HN 0.271 nan 8.150 nan 0.000 0.453 126 L N -1.328 119.876 121.223 -0.032 0.000 2.628 126 L HA 0.183 4.523 4.340 -0.000 0.000 0.229 126 L C 2.491 179.343 176.870 -0.031 0.000 1.137 126 L CA 0.306 55.124 54.840 -0.036 0.000 0.909 126 L CB -0.338 41.706 42.059 -0.025 0.000 1.137 126 L HN 0.363 nan 8.230 nan 0.000 0.470 127 A N 1.150 123.955 122.820 -0.025 0.000 1.948 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 127 A C 2.369 179.939 177.584 -0.023 0.000 1.177 127 A CA 2.043 54.068 52.037 -0.020 0.000 0.636 127 A CB -0.961 18.030 19.000 -0.015 0.000 0.815 127 A HN 0.453 nan 8.150 nan 0.000 0.449 128 G N -1.633 107.149 108.800 -0.030 0.000 2.448 128 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 128 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 128 G C 0.614 175.493 174.900 -0.036 0.000 1.127 128 G CA 1.020 46.101 45.100 -0.031 0.000 0.766 128 G HN 0.538 nan 8.290 nan 0.000 0.552 129 N N -0.596 118.079 118.700 -0.042 0.000 2.976 129 N HA 0.040 4.780 4.740 -0.000 0.000 0.249 129 N C 0.364 175.848 175.510 -0.043 0.000 1.258 129 N CA -0.395 52.628 53.050 -0.045 0.000 0.864 129 N CB 1.108 39.559 38.487 -0.059 0.000 1.551 129 N HN -0.105 nan 8.380 nan 0.000 0.607 130 E N 0.636 120.817 120.200 -0.031 0.000 2.331 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 130 E C 0.310 176.899 176.600 -0.017 0.000 1.008 130 E CA 0.943 57.330 56.400 -0.021 0.000 0.843 130 E CB 0.301 29.994 29.700 -0.012 0.000 0.761 130 E HN 0.755 nan 8.360 nan 0.000 0.507 131 E N 0.256 120.439 120.200 -0.030 0.000 2.280 131 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 131 E C -0.341 176.242 176.600 -0.028 0.000 1.064 131 E CA -0.517 55.871 56.400 -0.020 0.000 0.900 131 E CB 1.109 30.786 29.700 -0.038 0.000 1.123 131 E HN -0.076 nan 8.360 nan 0.000 0.418 132 L N 2.373 123.603 121.223 0.012 0.000 2.457 132 L HA 0.329 4.669 4.340 -0.000 0.000 0.252 132 L C -0.468 176.420 176.870 0.031 0.000 1.132 132 L CA -0.428 54.402 54.840 -0.018 0.000 0.938 132 L CB 1.008 43.121 42.059 0.090 0.000 1.246 132 L HN 0.791 nan 8.230 nan 0.000 0.476 133 T N -1.537 112.999 114.554 -0.030 0.000 2.831 133 T HA 0.785 5.135 4.350 -0.000 0.000 0.287 133 T C -0.627 174.050 174.700 -0.039 0.000 1.070 133 T CA -0.794 61.330 62.100 0.040 0.000 1.010 133 T CB 2.575 71.503 68.868 0.099 0.000 1.264 133 T HN -0.082 nan 8.240 nan 0.000 0.532 134 V N 1.195 121.118 119.914 0.016 0.000 2.577 134 V HA 0.580 4.700 4.120 -0.000 0.000 0.303 134 V C -0.732 175.370 176.094 0.012 0.000 1.042 134 V CA -0.831 61.458 62.300 -0.018 0.000 0.872 134 V CB 1.756 33.575 31.823 -0.005 0.000 0.998 134 V HN 0.892 nan 8.190 nan 0.000 0.423 135 K N 5.479 125.833 120.400 -0.076 0.000 2.463 135 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 135 K C -1.248 175.445 176.600 0.155 0.000 0.942 135 K CA -0.528 55.667 56.287 -0.155 0.000 0.814 135 K CB 2.597 34.539 32.500 -0.929 0.000 1.122 135 K HN 0.529 nan 8.250 nan 0.000 0.425 136 I N 2.655 123.470 120.570 0.408 0.000 2.359 136 I HA 0.331 4.501 4.170 -0.000 0.000 0.294 136 I C -0.243 176.221 176.117 0.579 0.000 0.987 136 I CA -0.655 60.891 61.300 0.411 0.000 1.225 136 I CB 1.450 39.625 38.000 0.292 0.000 1.366 136 I HN 0.398 nan 8.210 nan 0.000 0.466 137 K N 5.216 125.892 120.400 0.459 0.000 2.427 137 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 137 K C -1.734 175.061 176.600 0.326 0.000 0.931 137 K CA -0.461 56.076 56.287 0.417 0.000 0.793 137 K CB 1.989 34.703 32.500 0.357 0.000 1.211 137 K HN 0.640 nan 8.250 nan 0.000 0.426 138 C N 2.103 121.578 119.300 0.291 0.000 2.351 138 C HA 0.406 4.866 4.460 -0.000 0.000 0.326 138 C C -0.557 174.533 174.990 0.165 0.000 1.272 138 C CA -0.632 58.509 59.018 0.206 0.000 1.650 138 C CB 0.774 28.643 27.740 0.215 0.000 2.257 138 C HN 0.765 nan 8.230 nan 0.000 0.505 139 D N 1.650 122.107 120.400 0.096 0.000 2.502 139 D HA 0.219 4.859 4.640 -0.000 0.000 0.301 139 D C 1.045 177.371 176.300 0.044 0.000 1.202 139 D CA -0.102 53.940 54.000 0.071 0.000 0.878 139 D CB 0.650 41.499 40.800 0.081 0.000 1.062 139 D HN 0.691 nan 8.370 nan 0.000 0.499 140 K N 1.223 121.657 120.400 0.058 0.000 2.107 140 K HA -0.296 4.024 4.320 -0.000 0.000 0.211 140 K C 1.886 178.503 176.600 0.029 0.000 1.049 140 K CA 2.508 58.824 56.287 0.047 0.000 0.927 140 K CB -1.330 31.205 32.500 0.059 0.000 0.714 140 K HN 0.538 nan 8.250 nan 0.000 0.452 141 E N 1.514 121.729 120.200 0.024 0.000 2.013 141 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 141 E C 2.178 178.786 176.600 0.013 0.000 1.018 141 E CA 1.948 58.357 56.400 0.015 0.000 0.834 141 E CB -0.637 29.067 29.700 0.008 0.000 0.770 141 E HN 0.782 nan 8.360 nan 0.000 0.459 142 K N -0.305 120.105 120.400 0.016 0.000 2.525 142 K HA 0.018 4.338 4.320 -0.000 0.000 0.192 142 K C 0.666 177.267 176.600 0.002 0.000 1.029 142 K CA 0.523 56.818 56.287 0.013 0.000 1.029 142 K CB 0.052 32.567 32.500 0.025 0.000 0.814 142 K HN 0.463 nan 8.250 nan 0.000 0.503 143 N N 0.853 119.554 118.700 0.002 0.000 2.758 143 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 143 N C -1.407 174.083 175.510 -0.033 0.000 1.076 143 N CA 0.488 53.535 53.050 -0.005 0.000 0.696 143 N CB -1.366 37.119 38.487 -0.003 0.000 0.979 143 N HN 0.131 nan 8.380 nan 0.000 0.550 144 L N -0.233 120.952 121.223 -0.063 0.000 2.354 144 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 144 L C -0.377 176.361 176.870 -0.220 0.000 1.005 144 L CA -1.274 53.461 54.840 -0.174 0.000 0.819 144 L CB 1.636 43.533 42.059 -0.270 0.000 1.311 144 L HN 0.109 nan 8.230 nan 0.000 0.423 145 L N 2.199 123.269 121.223 -0.254 0.000 2.349 145 L HA 0.504 4.844 4.340 -0.000 0.000 0.278 145 L C -0.956 175.802 176.870 -0.187 0.000 0.996 145 L CA -0.044 54.722 54.840 -0.123 0.000 0.825 145 L CB 1.077 43.157 42.059 0.036 0.000 1.243 145 L HN 0.414 nan 8.230 nan 0.000 0.412 146 H N 4.777 123.920 119.070 0.121 0.000 2.481 146 H HA 0.581 5.137 4.556 -0.000 0.000 0.333 146 H C -1.020 174.383 175.328 0.124 0.000 1.066 146 H CA -0.605 55.508 56.048 0.109 0.000 1.209 146 H CB 2.147 31.970 29.762 0.101 0.000 1.445 146 H HN 0.373 nan 8.280 nan 0.000 0.488 147 V N 4.130 124.170 119.914 0.210 0.000 2.349 147 V HA 0.177 4.297 4.120 -0.000 0.000 0.284 147 V C 0.134 176.283 176.094 0.092 0.000 1.014 147 V CA -0.533 61.849 62.300 0.137 0.000 0.826 147 V CB 1.422 33.298 31.823 0.089 0.000 1.009 147 V HN 0.761 nan 8.190 nan 0.000 0.431 148 T N 4.173 118.764 114.554 0.062 0.000 2.779 148 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 148 T C -0.516 174.153 174.700 -0.053 0.000 0.987 148 T CA -0.519 61.579 62.100 -0.002 0.000 0.966 148 T CB 1.288 70.141 68.868 -0.026 0.000 0.933 148 T HN 0.915 nan 8.240 nan 0.000 0.442 149 D N 0.360 120.719 120.400 -0.068 0.000 2.350 149 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 149 D C 0.388 176.615 176.300 -0.122 0.000 0.989 149 D CA -0.837 53.100 54.000 -0.106 0.000 0.921 149 D CB 0.998 41.727 40.800 -0.119 0.000 1.297 149 D HN 0.376 nan 8.370 nan 0.000 0.490 150 T N -1.620 112.845 114.554 -0.148 0.000 3.242 150 T HA 0.509 4.859 4.350 -0.000 0.000 0.253 150 T C 0.903 175.501 174.700 -0.170 0.000 0.946 150 T CA -0.618 61.398 62.100 -0.140 0.000 0.944 150 T CB -0.296 68.498 68.868 -0.124 0.000 1.122 150 T HN 0.518 nan 8.240 nan 0.000 0.546 151 G N 0.561 109.250 108.800 -0.185 0.000 2.486 151 G HA2 0.296 4.256 3.960 -0.000 0.000 0.272 151 G HA3 0.296 4.256 3.960 -0.000 0.000 0.272 151 G C 1.112 175.907 174.900 -0.175 0.000 1.426 151 G CA -0.110 44.865 45.100 -0.208 0.000 1.058 151 G HN 0.254 nan 8.290 nan 0.000 0.531 152 V N 0.054 119.865 119.914 -0.171 0.000 2.759 152 V HA 0.306 4.426 4.120 -0.000 0.000 0.256 152 V C 1.539 177.500 176.094 -0.222 0.000 1.080 152 V CA 2.384 64.559 62.300 -0.208 0.000 1.101 152 V CB -1.245 30.477 31.823 -0.167 0.000 0.698 152 V HN 2.042 nan 8.190 nan 0.000 0.477 153 G N -0.155 108.576 108.800 -0.114 0.000 2.828 153 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.463 153 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.463 153 G C -0.646 174.301 174.900 0.079 0.000 1.394 153 G CA 0.112 45.189 45.100 -0.039 0.000 0.862 153 G HN 0.525 nan 8.290 nan 0.000 0.540 154 M N 0.899 120.545 119.600 0.077 0.000 2.386 154 M HA 0.484 4.963 4.480 -0.000 0.000 0.293 154 M C 0.791 177.081 176.300 -0.017 0.000 1.120 154 M CA -0.357 54.959 55.300 0.027 0.000 0.909 154 M CB 2.602 35.137 32.600 -0.108 0.000 1.661 154 M HN 1.101 nan 8.290 nan 0.000 0.452 155 T N -1.633 112.820 114.554 -0.168 0.000 2.754 155 T HA 0.295 4.645 4.350 -0.000 0.000 0.286 155 T C 1.029 175.589 174.700 -0.234 0.000 0.997 155 T CA -0.464 61.505 62.100 -0.218 0.000 0.982 155 T CB 1.115 69.784 68.868 -0.332 0.000 1.027 155 T HN 0.841 nan 8.240 nan 0.000 0.529 156 R N 0.497 120.771 120.500 -0.377 0.000 2.083 156 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 156 R C 2.790 178.962 176.300 -0.213 0.000 1.137 156 R CA 2.165 57.979 56.100 -0.476 0.000 0.951 156 R CB -1.217 28.634 30.300 -0.747 0.000 0.851 156 R HN 0.917 nan 8.270 nan 0.000 0.434 157 E N 1.288 121.381 120.200 -0.178 0.000 2.085 157 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 157 E C 1.730 178.261 176.600 -0.114 0.000 0.994 157 E CA 1.758 58.092 56.400 -0.110 0.000 0.801 157 E CB -0.592 29.046 29.700 -0.103 0.000 0.743 157 E HN 0.753 nan 8.360 nan 0.000 0.453 158 E N -0.146 119.961 120.200 -0.155 0.000 2.106 158 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 158 E C 2.354 178.830 176.600 -0.208 0.000 0.984 158 E CA 0.833 57.134 56.400 -0.164 0.000 0.806 158 E CB -0.162 29.436 29.700 -0.169 0.000 0.750 158 E HN 0.499 nan 8.360 nan 0.000 0.458 159 L N 0.578 121.675 121.223 -0.208 0.000 2.017 159 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 159 L C 2.479 179.170 176.870 -0.297 0.000 1.073 159 L CA 0.902 55.559 54.840 -0.305 0.000 0.745 159 L CB -0.452 41.526 42.059 -0.135 0.000 0.894 159 L HN 0.059 nan 8.230 nan 0.000 0.432 160 V N 0.159 120.025 119.914 -0.081 0.000 2.343 160 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 160 V C 2.983 179.012 176.094 -0.107 0.000 1.051 160 V CA 2.419 64.707 62.300 -0.019 0.000 1.036 160 V CB -1.036 30.867 31.823 0.135 0.000 0.654 160 V HN 0.547 nan 8.190 nan 0.000 0.451 161 K N 0.496 120.837 120.400 -0.099 0.000 2.005 161 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 161 K C 1.816 178.342 176.600 -0.123 0.000 1.044 161 K CA 1.533 57.770 56.287 -0.084 0.000 0.942 161 K CB -1.038 31.423 32.500 -0.066 0.000 0.727 161 K HN 0.566 nan 8.250 nan 0.000 0.439 162 N N 0.393 118.985 118.700 -0.180 0.000 2.309 162 N HA 0.042 4.782 4.740 -0.000 0.000 0.182 162 N C 0.782 176.127 175.510 -0.276 0.000 1.018 162 N CA 0.604 53.534 53.050 -0.201 0.000 0.876 162 N CB -0.208 38.144 38.487 -0.224 0.000 0.972 162 N HN 0.457 nan 8.380 nan 0.000 0.434 189 S N 1.360 116.981 115.700 -0.132 0.000 2.402 189 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 189 S C 1.886 176.353 174.600 -0.222 0.000 1.030 189 S CA 1.888 59.985 58.200 -0.171 0.000 1.003 189 S CB -0.180 62.834 63.200 -0.309 0.000 0.813 189 S HN 0.677 nan 8.310 nan 0.000 0.477 190 E N 0.450 120.453 120.200 -0.328 0.000 2.106 190 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 190 E C 1.695 178.302 176.600 0.013 0.000 0.984 190 E CA 0.626 56.929 56.400 -0.162 0.000 0.806 190 E CB 0.007 29.610 29.700 -0.161 0.000 0.750 190 E HN 0.234 nan 8.360 nan 0.000 0.458 191 L N 0.784 122.020 121.223 0.021 0.000 2.017 191 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 191 L C 2.344 179.355 176.870 0.235 0.000 1.073 191 L CA 1.419 56.317 54.840 0.097 0.000 0.745 191 L CB -0.984 41.148 42.059 0.122 0.000 0.894 191 L HN 0.248 nan 8.230 nan 0.000 0.432 192 I N -0.370 120.339 120.570 0.233 0.000 2.286 192 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 192 I C 2.529 178.813 176.117 0.278 0.000 1.115 192 I CA 1.431 62.907 61.300 0.292 0.000 1.392 192 I CB -0.801 37.286 38.000 0.147 0.000 1.065 192 I HN 0.277 nan 8.210 nan 0.000 0.418 193 G N -0.273 108.659 108.800 0.220 0.000 2.422 193 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 193 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 193 G C 1.575 176.571 174.900 0.159 0.000 1.146 193 G CA 0.373 45.607 45.100 0.224 0.000 0.769 193 G HN 0.274 nan 8.290 nan 0.000 0.547 194 Q N 0.103 119.968 119.800 0.109 0.000 2.124 194 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 194 Q C 2.139 178.104 176.000 -0.057 0.000 0.977 194 Q CA 0.837 56.629 55.803 -0.018 0.000 0.850 194 Q CB -0.564 28.096 28.738 -0.129 0.000 0.901 194 Q HN 0.626 nan 8.270 nan 0.000 0.429 195 F N 0.023 119.991 119.950 0.029 0.000 2.771 195 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 195 F C 1.433 177.239 175.800 0.011 0.000 1.177 195 F CA 0.814 58.824 58.000 0.018 0.000 1.450 195 F CB -0.019 38.994 39.000 0.021 0.000 1.114 195 F HN 0.246 nan 8.300 nan 0.000 0.587 196 G N 0.589 109.487 108.800 0.163 0.000 2.149 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.235 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.235 196 G C -0.381 174.574 174.900 0.092 0.000 1.018 196 G CA 0.037 45.194 45.100 0.095 0.000 0.728 196 G HN 0.183 nan 8.290 nan 0.000 0.508 197 V N -0.369 119.624 119.914 0.132 0.000 2.735 197 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 197 V C 0.957 177.124 176.094 0.121 0.000 1.061 197 V CA 0.419 62.779 62.300 0.100 0.000 0.913 197 V CB 1.380 33.254 31.823 0.086 0.000 1.005 197 V HN 2.159 nan 8.190 nan 0.000 0.428 198 G N 2.688 111.549 108.800 0.102 0.000 2.795 198 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.664 198 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.664 198 G C -0.037 174.967 174.900 0.174 0.000 1.381 198 G CA 0.364 45.555 45.100 0.151 0.000 0.853 198 G HN 1.141 nan 8.290 nan 0.000 0.545 199 F N 0.160 120.144 119.950 0.057 0.000 2.115 199 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 199 F C 2.440 178.202 175.800 -0.065 0.000 1.092 199 F CA 2.649 60.620 58.000 -0.048 0.000 1.245 199 F CB -0.416 38.507 39.000 -0.129 0.000 0.995 199 F HN 0.467 nan 8.300 nan 0.000 0.481 200 Y N 0.390 120.679 120.300 -0.019 0.000 2.680 200 Y HA -0.120 4.430 4.550 -0.000 0.000 0.303 200 Y C 2.642 178.554 175.900 0.020 0.000 1.166 200 Y CA 0.898 59.016 58.100 0.030 0.000 1.344 200 Y CB -0.749 37.848 38.460 0.228 0.000 1.002 200 Y HN 0.230 nan 8.280 nan 0.000 0.537 201 S N -1.100 114.626 115.700 0.043 0.000 2.515 201 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 201 S C 2.178 176.744 174.600 -0.058 0.000 0.987 201 S CA 0.442 58.669 58.200 0.045 0.000 0.936 201 S CB -0.306 62.926 63.200 0.053 0.000 0.766 201 S HN 0.353 nan 8.310 nan 0.000 0.528 202 A N 1.385 124.036 122.820 -0.283 0.000 1.933 202 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 202 A C 1.605 178.909 177.584 -0.466 0.000 1.175 202 A CA 1.074 52.846 52.037 -0.442 0.000 0.628 202 A CB -1.067 17.463 19.000 -0.783 0.000 0.814 202 A HN 0.559 nan 8.150 nan 0.000 0.444 203 F N -0.575 119.262 119.950 -0.188 0.000 2.722 203 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 203 F C 1.558 177.304 175.800 -0.089 0.000 1.175 203 F CA 0.255 58.187 58.000 -0.113 0.000 1.462 203 F CB -0.379 38.602 39.000 -0.031 0.000 1.111 203 F HN 0.094 nan 8.300 nan 0.000 0.592 204 L N -0.718 120.514 121.223 0.016 0.000 2.217 204 L HA -0.069 4.270 4.340 -0.000 0.000 0.211 204 L C 2.093 178.922 176.870 -0.069 0.000 1.107 204 L CA 1.135 55.974 54.840 -0.002 0.000 0.783 204 L CB -0.600 41.458 42.059 -0.001 0.000 0.919 204 L HN 0.190 nan 8.230 nan 0.000 0.442 205 V N -5.412 114.374 119.914 -0.213 0.000 3.502 205 V HA 0.645 4.765 4.120 -0.000 0.000 0.288 205 V C 0.588 176.551 176.094 -0.218 0.000 1.461 205 V CA 0.086 62.228 62.300 -0.263 0.000 1.029 205 V CB -0.112 31.335 31.823 -0.627 0.000 0.843 205 V HN 0.077 nan 8.190 nan 0.000 0.438 206 A N 0.004 122.712 122.820 -0.187 0.000 2.365 206 A HA 0.734 5.054 4.320 -0.000 0.000 0.318 206 A C 0.140 177.757 177.584 0.055 0.000 1.091 206 A CA -0.167 51.797 52.037 -0.121 0.000 0.763 206 A CB 1.492 20.345 19.000 -0.246 0.000 1.248 206 A HN 0.117 nan 8.150 nan 0.000 0.442 207 D N 0.176 120.612 120.400 0.061 0.000 2.305 207 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 207 D C 0.254 176.661 176.300 0.179 0.000 0.974 207 D CA 1.238 55.307 54.000 0.115 0.000 0.871 207 D CB 0.455 41.287 40.800 0.054 0.000 0.947 207 D HN 0.560 nan 8.370 nan 0.000 0.516 208 K N 0.171 120.655 120.400 0.140 0.000 2.542 208 K HA 0.394 4.714 4.320 -0.000 0.000 0.259 208 K C -1.934 174.706 176.600 0.066 0.000 0.932 208 K CA -0.517 55.871 56.287 0.168 0.000 0.820 208 K CB 2.465 35.019 32.500 0.091 0.000 1.345 208 K HN -0.326 nan 8.250 nan 0.000 0.432 209 V N 5.181 125.159 119.914 0.107 0.000 2.487 209 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 209 V C -0.463 175.786 176.094 0.259 0.000 1.028 209 V CA -0.743 61.590 62.300 0.056 0.000 0.860 209 V CB 1.553 33.281 31.823 -0.159 0.000 0.991 209 V HN 0.636 nan 8.190 nan 0.000 0.427 210 I N 4.947 125.652 120.570 0.224 0.000 2.378 210 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 210 I C -0.737 175.566 176.117 0.310 0.000 0.992 210 I CA -0.836 60.625 61.300 0.269 0.000 1.154 210 I CB 2.058 40.160 38.000 0.169 0.000 1.315 210 I HN 0.256 nan 8.210 nan 0.000 0.448 211 V N 5.001 125.158 119.914 0.406 0.000 2.378 211 V HA 0.374 4.494 4.120 -0.000 0.000 0.288 211 V C -0.033 176.181 176.094 0.200 0.000 1.016 211 V CA -0.401 62.052 62.300 0.254 0.000 0.840 211 V CB 1.763 33.657 31.823 0.119 0.000 0.994 211 V HN 0.727 nan 8.190 nan 0.000 0.431 212 T N 3.567 118.197 114.554 0.127 0.000 2.794 212 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 212 T C -0.252 174.483 174.700 0.059 0.000 0.987 212 T CA -0.362 61.798 62.100 0.100 0.000 0.993 212 T CB 1.477 70.387 68.868 0.070 0.000 0.939 212 T HN 0.626 nan 8.240 nan 0.000 0.449 213 S N 1.775 117.516 115.700 0.068 0.000 2.536 213 S HA 0.661 5.131 4.470 -0.000 0.000 0.271 213 S C -1.622 173.020 174.600 0.070 0.000 1.134 213 S CA -0.833 57.391 58.200 0.040 0.000 0.897 213 S CB 1.303 64.506 63.200 0.005 0.000 1.094 213 S HN 0.578 nan 8.310 nan 0.000 0.473 214 K N 2.921 123.350 120.400 0.048 0.000 2.579 214 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 214 K C -1.448 175.192 176.600 0.067 0.000 0.952 214 K CA -0.532 55.794 56.287 0.066 0.000 0.857 214 K CB 0.666 33.184 32.500 0.029 0.000 1.123 214 K HN 0.743 nan 8.250 nan 0.000 0.433 215 H N 3.593 122.660 119.070 -0.006 0.000 2.499 215 H HA 0.336 4.892 4.556 -0.000 0.000 0.340 215 H C 0.123 175.444 175.328 -0.012 0.000 1.148 215 H CA -0.284 55.750 56.048 -0.023 0.000 1.215 215 H CB 1.534 31.275 29.762 -0.035 0.000 1.529 215 H HN 0.656 nan 8.280 nan 0.000 0.510 216 N N 2.568 121.240 118.700 -0.047 0.000 2.258 216 N HA -0.170 4.570 4.740 -0.000 0.000 0.187 216 N C 0.420 176.038 175.510 0.180 0.000 1.012 216 N CA 0.920 53.995 53.050 0.043 0.000 0.870 216 N CB 0.093 38.548 38.487 -0.054 0.000 0.977 216 N HN 0.547 nan 8.380 nan 0.000 0.434 217 N N 0.605 119.558 118.700 0.421 0.000 2.313 217 N HA 0.034 4.773 4.740 -0.000 0.000 0.207 217 N C -0.585 174.966 175.510 0.067 0.000 1.141 217 N CA 0.240 53.393 53.050 0.172 0.000 0.830 217 N CB 0.497 39.036 38.487 0.087 0.000 1.008 217 N HN 0.253 nan 8.380 nan 0.000 0.481 218 D N -1.408 119.052 120.400 0.100 0.000 2.692 218 D HA 0.163 4.803 4.640 -0.000 0.000 0.303 218 D C -0.623 175.751 176.300 0.123 0.000 1.278 218 D CA -0.336 53.710 54.000 0.076 0.000 0.852 218 D CB 0.953 41.758 40.800 0.008 0.000 1.375 218 D HN 0.038 nan 8.370 nan 0.000 0.453 219 T N -1.662 112.997 114.554 0.175 0.000 2.847 219 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 219 T C 0.333 175.158 174.700 0.209 0.000 0.984 219 T CA -0.653 61.531 62.100 0.140 0.000 0.988 219 T CB 0.838 69.750 68.868 0.073 0.000 1.040 219 T HN 0.359 nan 8.240 nan 0.000 0.528 220 Q N 0.693 120.540 119.800 0.078 0.000 2.313 220 Q HA 0.210 4.550 4.340 -0.000 0.000 0.266 220 Q C -1.085 174.913 176.000 -0.005 0.000 0.989 220 Q CA 0.038 55.888 55.803 0.079 0.000 0.890 220 Q CB 0.189 28.938 28.738 0.018 0.000 1.200 220 Q HN 0.782 nan 8.270 nan 0.000 0.396 221 H N 2.072 121.168 119.070 0.044 0.000 2.834 221 H HA 0.574 5.130 4.556 -0.000 0.000 0.369 221 H C -0.925 174.457 175.328 0.090 0.000 1.174 221 H CA -0.591 55.496 56.048 0.066 0.000 1.165 221 H CB 1.424 31.232 29.762 0.076 0.000 1.820 221 H HN 0.543 nan 8.280 nan 0.000 0.558 222 I N 1.027 121.734 120.570 0.227 0.000 2.436 222 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 222 I C -1.223 175.074 176.117 0.299 0.000 1.010 222 I CA -0.582 60.846 61.300 0.213 0.000 1.098 222 I CB 1.716 39.794 38.000 0.129 0.000 1.266 222 I HN 0.445 nan 8.210 nan 0.000 0.434 223 W N 7.160 128.523 121.300 0.105 0.000 2.632 223 W HA 0.568 5.228 4.660 -0.000 0.000 0.328 223 W C -0.864 175.738 176.519 0.139 0.000 1.044 223 W CA -0.303 57.116 57.345 0.123 0.000 1.225 223 W CB 1.374 30.869 29.460 0.057 0.000 1.396 223 W HN 0.435 nan 8.180 nan 0.000 0.499 224 E N 4.230 124.222 120.200 -0.347 0.000 2.292 224 E HA 0.562 4.912 4.350 -0.000 0.000 0.272 224 E C -1.607 174.587 176.600 -0.677 0.000 0.881 224 E CA -0.596 55.610 56.400 -0.324 0.000 0.754 224 E CB 2.142 31.782 29.700 -0.100 0.000 1.201 224 E HN 0.304 nan 8.360 nan 0.000 0.425 225 S N 1.991 117.432 115.700 -0.432 0.000 2.547 225 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 225 S C -1.380 173.306 174.600 0.143 0.000 1.150 225 S CA -0.509 57.562 58.200 -0.214 0.000 0.850 225 S CB 1.118 64.126 63.200 -0.319 0.000 1.118 225 S HN 0.648 nan 8.310 nan 0.000 0.461 226 D N 0.887 121.339 120.400 0.087 0.000 2.479 226 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 226 D C 0.875 177.042 176.300 -0.222 0.000 1.177 226 D CA 0.723 54.775 54.000 0.086 0.000 0.830 226 D CB 0.124 40.938 40.800 0.023 0.000 1.014 226 D HN 1.051 nan 8.370 nan 0.000 0.503 227 S N -3.391 112.083 115.700 -0.375 0.000 2.488 227 S HA -0.318 4.152 4.470 -0.000 0.000 0.258 227 S C 1.183 175.689 174.600 -0.158 0.000 1.281 227 S CA 1.366 59.195 58.200 -0.619 0.000 1.334 227 S CB -2.662 59.790 63.200 -1.247 0.000 1.647 227 S HN 0.686 nan 8.310 nan 0.000 0.635 228 N N 1.865 120.519 118.700 -0.077 0.000 2.622 228 N HA 0.454 5.193 4.740 -0.000 0.000 0.213 228 N C 0.422 175.957 175.510 0.041 0.000 1.037 228 N CA 0.888 53.927 53.050 -0.019 0.000 0.999 228 N CB -0.227 38.236 38.487 -0.039 0.000 1.342 228 N HN 1.104 nan 8.380 nan 0.000 0.465 229 E N -1.133 119.079 120.200 0.021 0.000 2.299 229 E HA 0.661 5.011 4.350 -0.000 0.000 0.260 229 E C -1.209 175.411 176.600 0.034 0.000 0.944 229 E CA -0.981 55.416 56.400 -0.005 0.000 0.815 229 E CB 1.999 31.648 29.700 -0.084 0.000 1.252 229 E HN 0.566 nan 8.360 nan 0.000 0.418 230 F N -1.396 118.477 119.950 -0.128 0.000 2.631 230 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 230 F C -1.334 174.311 175.800 -0.259 0.000 1.097 230 F CA -0.766 57.047 58.000 -0.312 0.000 0.952 230 F CB 2.000 40.780 39.000 -0.368 0.000 1.307 230 F HN 0.391 nan 8.300 nan 0.000 0.450 231 S N 1.164 116.771 115.700 -0.155 0.000 2.569 231 S HA 0.819 5.288 4.470 -0.000 0.000 0.280 231 S C -1.749 172.873 174.600 0.037 0.000 1.111 231 S CA -0.804 57.341 58.200 -0.091 0.000 0.887 231 S CB 2.112 65.251 63.200 -0.102 0.000 1.095 231 S HN 0.972 nan 8.310 nan 0.000 0.476 232 V N 3.540 123.536 119.914 0.137 0.000 2.668 232 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 232 V C -1.722 174.488 176.094 0.194 0.000 1.071 232 V CA -0.369 62.071 62.300 0.234 0.000 0.894 232 V CB 1.146 33.182 31.823 0.356 0.000 1.008 232 V HN 0.877 nan 8.190 nan 0.000 0.425 233 I N 4.850 125.539 120.570 0.198 0.000 2.894 233 I HA 0.683 4.853 4.170 -0.000 0.000 0.302 233 I C 0.317 176.471 176.117 0.062 0.000 1.188 233 I CA -0.903 60.477 61.300 0.134 0.000 1.014 233 I CB 2.243 40.278 38.000 0.058 0.000 1.242 233 I HN 0.748 nan 8.210 nan 0.000 0.430 234 A N 2.953 125.710 122.820 -0.105 0.000 2.477 234 A HA 0.109 4.429 4.320 -0.000 0.000 0.246 234 A C -0.193 177.260 177.584 -0.218 0.000 1.078 234 A CA 0.024 51.777 52.037 -0.473 0.000 0.770 234 A CB 0.061 18.834 19.000 -0.379 0.000 1.011 234 A HN 0.699 nan 8.150 nan 0.000 0.494 235 D N 2.667 122.941 120.400 -0.210 0.000 2.401 235 D HA 0.181 4.821 4.640 -0.000 0.000 0.254 235 D C -1.451 174.803 176.300 -0.077 0.000 1.192 235 D CA -1.377 52.571 54.000 -0.087 0.000 0.885 235 D CB 1.146 41.913 40.800 -0.054 0.000 1.147 235 D HN 0.203 nan 8.370 nan 0.000 0.478 236 P HA 0.002 nan 4.420 nan 0.000 0.221 236 P C 0.977 178.258 177.300 -0.032 0.000 1.150 236 P CA 0.734 63.811 63.100 -0.038 0.000 0.800 236 P CB 0.294 31.980 31.700 -0.024 0.000 0.787 237 R N -0.823 119.660 120.500 -0.029 0.000 2.285 237 R HA 0.202 4.542 4.340 -0.000 0.000 0.213 237 R C 1.332 177.615 176.300 -0.027 0.000 1.068 237 R CA 0.632 56.717 56.100 -0.026 0.000 1.004 237 R CB -0.696 29.590 30.300 -0.024 0.000 0.873 237 R HN 0.208 nan 8.270 nan 0.000 0.467 238 G N 1.398 110.177 108.800 -0.034 0.000 2.584 238 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.229 238 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.229 238 G C -0.805 174.080 174.900 -0.025 0.000 1.320 238 G CA -0.226 44.855 45.100 -0.031 0.000 0.891 238 G HN 0.370 nan 8.290 nan 0.000 0.573 239 N N 1.117 119.807 118.700 -0.017 0.000 2.508 239 N HA 0.400 5.140 4.740 -0.000 0.000 0.253 239 N C 1.545 177.045 175.510 -0.016 0.000 1.145 239 N CA 0.998 54.041 53.050 -0.011 0.000 0.973 239 N CB 0.498 38.983 38.487 -0.005 0.000 1.305 239 N HN 0.967 nan 8.380 nan 0.000 0.506 240 T N 0.043 114.585 114.554 -0.020 0.000 3.015 240 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 240 T C 1.623 176.304 174.700 -0.032 0.000 1.057 240 T CA 0.134 62.218 62.100 -0.027 0.000 1.066 240 T CB -0.089 68.760 68.868 -0.032 0.000 0.959 240 T HN 0.321 nan 8.240 nan 0.000 0.488 241 L N 0.591 121.797 121.223 -0.028 0.000 2.307 241 L HA 0.355 4.695 4.340 -0.000 0.000 0.211 241 L C 2.486 179.332 176.870 -0.040 0.000 1.099 241 L CA 0.881 55.699 54.840 -0.037 0.000 0.816 241 L CB -0.605 41.436 42.059 -0.030 0.000 0.952 241 L HN 0.618 nan 8.230 nan 0.000 0.455 242 G N 0.359 109.141 108.800 -0.030 0.000 3.329 242 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 242 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 242 G C 0.523 175.401 174.900 -0.036 0.000 1.358 242 G CA 0.309 45.390 45.100 -0.032 0.000 0.856 242 G HN 0.330 nan 8.290 nan 0.000 0.551 243 R N -0.092 120.378 120.500 -0.049 0.000 2.736 243 R HA 0.545 4.885 4.340 -0.000 0.000 0.250 243 R C -0.028 176.227 176.300 -0.076 0.000 1.098 243 R CA 0.707 56.768 56.100 -0.065 0.000 0.978 243 R CB 0.705 30.952 30.300 -0.087 0.000 1.263 243 R HN 2.316 nan 8.270 nan 0.000 0.460 244 G N 0.934 109.689 108.800 -0.076 0.000 2.316 244 G HA2 0.039 3.999 3.960 -0.000 0.000 0.349 244 G HA3 0.039 3.999 3.960 -0.000 0.000 0.349 244 G C -1.525 173.341 174.900 -0.056 0.000 1.274 244 G CA -0.389 44.661 45.100 -0.082 0.000 1.018 244 G HN 0.601 nan 8.290 nan 0.000 0.486 245 T N 0.199 114.717 114.554 -0.059 0.000 2.933 245 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 245 T C -0.752 173.936 174.700 -0.019 0.000 1.092 245 T CA -0.240 61.836 62.100 -0.039 0.000 1.008 245 T CB 2.012 70.842 68.868 -0.063 0.000 1.102 245 T HN 0.755 nan 8.240 nan 0.000 0.469 246 T N 3.508 118.070 114.554 0.012 0.000 2.786 246 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 246 T C -0.275 174.482 174.700 0.094 0.000 0.992 246 T CA -0.649 61.481 62.100 0.050 0.000 0.954 246 T CB 0.407 69.302 68.868 0.044 0.000 0.934 246 T HN 0.357 nan 8.240 nan 0.000 0.440 247 I N 3.782 124.421 120.570 0.114 0.000 2.321 247 I HA 0.305 4.474 4.170 -0.000 0.000 0.291 247 I C 0.469 176.683 176.117 0.161 0.000 0.998 247 I CA -0.447 60.936 61.300 0.138 0.000 1.227 247 I CB 0.944 39.020 38.000 0.127 0.000 1.368 247 I HN 0.524 nan 8.210 nan 0.000 0.466 248 T N 7.684 122.339 114.554 0.167 0.000 2.772 248 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 248 T C 0.107 174.817 174.700 0.016 0.000 0.994 248 T CA -0.440 61.738 62.100 0.131 0.000 0.951 248 T CB 1.123 70.129 68.868 0.229 0.000 0.933 248 T HN 0.258 nan 8.240 nan 0.000 0.447 249 L N 3.493 124.673 121.223 -0.071 0.000 2.282 249 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 249 L C -0.142 176.664 176.870 -0.107 0.000 1.033 249 L CA -1.105 53.669 54.840 -0.110 0.000 0.807 249 L CB 1.553 43.525 42.059 -0.146 0.000 1.209 249 L HN 0.351 nan 8.230 nan 0.000 0.423 250 V N 5.378 125.247 119.914 -0.075 0.000 2.299 250 V HA 0.187 4.307 4.120 -0.000 0.000 0.255 250 V C 0.638 176.698 176.094 -0.056 0.000 1.100 250 V CA -0.404 61.867 62.300 -0.047 0.000 0.938 250 V CB 0.398 32.215 31.823 -0.009 0.000 1.139 250 V HN 0.543 nan 8.190 nan 0.000 0.490 251 L N 4.124 125.307 121.223 -0.066 0.000 2.514 251 L HA 0.132 4.472 4.340 -0.000 0.000 0.280 251 L C 0.974 177.824 176.870 -0.033 0.000 1.223 251 L CA 0.237 55.038 54.840 -0.065 0.000 0.864 251 L CB 0.160 42.197 42.059 -0.038 0.000 1.118 251 L HN 0.529 nan 8.230 nan 0.000 0.494 252 K N 1.581 121.962 120.400 -0.033 0.000 2.230 252 K HA 0.085 4.405 4.320 -0.000 0.000 0.253 252 K C 1.363 177.958 176.600 -0.008 0.000 1.008 252 K CA 0.385 56.665 56.287 -0.011 0.000 0.910 252 K CB 0.499 32.995 32.500 -0.006 0.000 0.994 252 K HN 0.682 nan 8.250 nan 0.000 0.495 253 E N 2.160 122.357 120.200 -0.004 0.000 2.070 253 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 253 E C 1.510 178.103 176.600 -0.011 0.000 1.004 253 E CA 1.995 58.392 56.400 -0.005 0.000 0.805 253 E CB -0.736 28.963 29.700 -0.002 0.000 0.744 253 E HN 0.768 nan 8.360 nan 0.000 0.451 254 E N -0.092 120.102 120.200 -0.010 0.000 2.482 254 E HA 0.249 4.599 4.350 -0.000 0.000 0.196 254 E C 1.629 178.206 176.600 -0.038 0.000 1.047 254 E CA 0.884 57.273 56.400 -0.018 0.000 0.869 254 E CB -0.006 29.690 29.700 -0.006 0.000 0.836 254 E HN 0.522 nan 8.360 nan 0.000 0.520 255 A N 1.531 124.337 122.820 -0.023 0.000 2.379 255 A HA 0.126 4.446 4.320 -0.000 0.000 0.236 255 A C 1.978 179.539 177.584 -0.038 0.000 1.272 255 A CA 0.411 52.438 52.037 -0.017 0.000 0.886 255 A CB -0.338 18.712 19.000 0.083 0.000 0.962 255 A HN 0.283 nan 8.150 nan 0.000 0.504 256 S N -0.734 114.938 115.700 -0.046 0.000 2.465 256 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 256 S C 1.400 175.972 174.600 -0.048 0.000 1.000 256 S CA 1.580 59.764 58.200 -0.025 0.000 0.964 256 S CB -0.961 62.227 63.200 -0.020 0.000 0.763 256 S HN 0.723 nan 8.310 nan 0.000 0.512 257 D N 0.170 120.472 120.400 -0.163 0.000 2.264 257 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 257 D C 1.177 177.392 176.300 -0.141 0.000 0.966 257 D CA 0.771 54.651 54.000 -0.202 0.000 0.864 257 D CB -0.938 39.664 40.800 -0.330 0.000 0.933 257 D HN 0.698 nan 8.370 nan 0.000 0.499 258 Y N -0.465 119.881 120.300 0.077 0.000 2.496 258 Y HA 0.424 4.974 4.550 -0.000 0.000 0.313 258 Y C 1.636 177.604 175.900 0.114 0.000 1.184 258 Y CA -0.237 57.939 58.100 0.126 0.000 1.275 258 Y CB -0.132 38.434 38.460 0.176 0.000 1.103 258 Y HN 0.198 nan 8.280 nan 0.000 0.513 259 L N -1.234 120.100 121.223 0.186 0.000 2.781 259 L HA 0.206 4.546 4.340 -0.000 0.000 0.245 259 L C 0.427 177.382 176.870 0.141 0.000 1.118 259 L CA -0.011 54.920 54.840 0.153 0.000 0.918 259 L CB 0.553 42.673 42.059 0.102 0.000 1.246 259 L HN -0.104 nan 8.230 nan 0.000 0.526 260 E N 0.643 120.917 120.200 0.123 0.000 2.316 260 E HA 0.102 4.452 4.350 -0.000 0.000 0.275 260 E C 0.727 177.402 176.600 0.125 0.000 1.029 260 E CA -0.151 56.313 56.400 0.106 0.000 0.871 260 E CB 1.095 30.838 29.700 0.072 0.000 1.022 260 E HN -0.042 nan 8.360 nan 0.000 0.418 261 L N 3.615 124.910 121.223 0.118 0.000 1.951 261 L HA -0.273 4.067 4.340 -0.000 0.000 0.222 261 L C 1.665 178.587 176.870 0.087 0.000 1.078 261 L CA 1.939 56.844 54.840 0.109 0.000 0.778 261 L CB -0.660 41.437 42.059 0.063 0.000 0.893 261 L HN 0.684 nan 8.230 nan 0.000 0.436 262 D N -1.035 119.399 120.400 0.056 0.000 2.158 262 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 262 D C 1.981 178.325 176.300 0.073 0.000 0.995 262 D CA 1.975 56.003 54.000 0.047 0.000 0.846 262 D CB -0.013 40.803 40.800 0.027 0.000 0.941 262 D HN 0.435 nan 8.370 nan 0.000 0.456 263 T N 1.466 116.076 114.554 0.093 0.000 2.674 263 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 263 T C 2.077 176.878 174.700 0.168 0.000 1.039 263 T CA 0.398 62.574 62.100 0.126 0.000 1.150 263 T CB 0.022 68.969 68.868 0.132 0.000 0.864 263 T HN 0.078 nan 8.240 nan 0.000 0.427 264 I N 1.581 122.258 120.570 0.179 0.000 2.163 264 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 264 I C 2.302 178.502 176.117 0.138 0.000 1.085 264 I CA 1.515 62.925 61.300 0.183 0.000 1.347 264 I CB -0.982 37.135 38.000 0.195 0.000 1.044 264 I HN 0.324 nan 8.210 nan 0.000 0.408 265 K N 0.652 121.123 120.400 0.118 0.000 2.009 265 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 265 K C 1.892 178.533 176.600 0.069 0.000 1.049 265 K CA 1.899 58.239 56.287 0.089 0.000 0.929 265 K CB -0.309 32.230 32.500 0.065 0.000 0.714 265 K HN 0.272 nan 8.250 nan 0.000 0.440 266 N N 0.928 119.670 118.700 0.069 0.000 2.104 266 N HA -0.125 4.614 4.740 -0.000 0.000 0.190 266 N C 1.773 177.323 175.510 0.067 0.000 1.024 266 N CA 0.992 54.074 53.050 0.053 0.000 0.853 266 N CB -0.204 38.318 38.487 0.058 0.000 1.008 266 N HN 0.072 nan 8.380 nan 0.000 0.424 267 L N -0.203 121.091 121.223 0.118 0.000 2.017 267 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 267 L C 2.039 179.014 176.870 0.175 0.000 1.073 267 L CA 0.880 55.824 54.840 0.173 0.000 0.745 267 L CB -0.537 41.617 42.059 0.158 0.000 0.894 267 L HN 0.066 nan 8.230 nan 0.000 0.432 268 V N 0.324 120.299 119.914 0.103 0.000 2.287 268 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 268 V C 3.103 179.225 176.094 0.048 0.000 1.053 268 V CA 2.539 64.886 62.300 0.078 0.000 1.027 268 V CB -1.211 30.651 31.823 0.066 0.000 0.646 268 V HN 0.559 nan 8.190 nan 0.000 0.447 269 K N 0.490 120.898 120.400 0.014 0.000 2.103 269 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 269 K C 2.193 178.738 176.600 -0.092 0.000 1.048 269 K CA 2.204 58.467 56.287 -0.040 0.000 0.930 269 K CB -0.729 31.747 32.500 -0.040 0.000 0.716 269 K HN 0.593 nan 8.250 nan 0.000 0.444 270 K N -1.150 119.183 120.400 -0.113 0.000 2.057 270 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 270 K C 0.368 176.696 176.600 -0.454 0.000 1.049 270 K CA 1.639 57.736 56.287 -0.318 0.000 0.931 270 K CB -0.131 32.114 32.500 -0.425 0.000 0.714 270 K HN 0.592 nan 8.250 nan 0.000 0.440 271 Y N 0.149 120.414 120.300 -0.059 0.000 2.781 271 Y HA 0.185 4.735 4.550 -0.000 0.000 0.326 271 Y C 0.322 176.192 175.900 -0.050 0.000 1.019 271 Y CA -0.405 57.664 58.100 -0.052 0.000 1.372 271 Y CB 0.820 39.239 38.460 -0.069 0.000 1.260 271 Y HN 0.113 nan 8.280 nan 0.000 0.546 272 S N -2.990 112.719 115.700 0.015 0.000 2.904 272 S HA -0.025 4.445 4.470 -0.000 0.000 0.260 272 S C 1.316 175.866 174.600 -0.083 0.000 1.000 272 S CA -0.359 57.839 58.200 -0.003 0.000 1.274 272 S CB -0.043 63.154 63.200 -0.005 0.000 1.196 272 S HN 0.454 nan 8.310 nan 0.000 0.678 273 Q N 0.918 120.602 119.800 -0.193 0.000 2.061 273 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 273 Q C 0.333 176.083 176.000 -0.417 0.000 0.984 273 Q CA 1.869 57.434 55.803 -0.396 0.000 0.846 273 Q CB -0.197 28.138 28.738 -0.673 0.000 0.902 273 Q HN 0.644 nan 8.270 nan 0.000 0.421 274 F N 0.319 120.257 119.950 -0.020 0.000 2.645 274 F HA 0.268 4.795 4.527 -0.000 0.000 0.300 274 F C 0.147 175.934 175.800 -0.021 0.000 1.115 274 F CA -0.427 57.559 58.000 -0.023 0.000 1.355 274 F CB 0.389 39.380 39.000 -0.016 0.000 1.026 274 F HN -0.002 nan 8.300 nan 0.000 0.536 275 I N 1.366 121.999 120.570 0.106 0.000 2.441 275 I HA 0.016 4.185 4.170 -0.000 0.000 0.287 275 I C 0.851 176.973 176.117 0.008 0.000 1.049 275 I CA 0.033 61.389 61.300 0.093 0.000 1.381 275 I CB 0.488 38.550 38.000 0.103 0.000 1.409 275 I HN 0.133 nan 8.210 nan 0.000 0.523 276 N N 6.275 124.923 118.700 -0.086 0.000 2.471 276 N HA 0.073 4.812 4.740 -0.000 0.000 0.205 276 N C -0.773 174.220 175.510 -0.862 0.000 1.251 276 N CA 0.463 53.253 53.050 -0.434 0.000 0.843 276 N CB -0.129 38.016 38.487 -0.570 0.000 1.044 276 N HN 0.344 nan 8.380 nan 0.000 0.461 277 F N -0.437 119.504 119.950 -0.016 0.000 2.631 277 F HA 0.389 4.915 4.527 -0.000 0.000 0.308 277 F C -2.363 173.395 175.800 -0.069 0.000 1.097 277 F CA -2.447 55.536 58.000 -0.028 0.000 0.952 277 F CB 1.635 40.622 39.000 -0.021 0.000 1.307 277 F HN -0.260 nan 8.300 nan 0.000 0.450 278 P HA 0.237 nan 4.420 nan 0.000 0.271 278 P C -0.921 176.232 177.300 -0.245 0.000 1.216 278 P CA 0.033 63.041 63.100 -0.153 0.000 0.771 278 P CB 0.464 32.083 31.700 -0.134 0.000 0.864 279 I N 4.002 124.341 120.570 -0.385 0.000 2.436 279 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 279 I C -0.258 175.648 176.117 -0.351 0.000 1.010 279 I CA -0.925 60.235 61.300 -0.233 0.000 1.098 279 I CB 0.692 38.645 38.000 -0.079 0.000 1.266 279 I HN 0.358 nan 8.210 nan 0.000 0.434 280 Y N 4.437 124.794 120.300 0.095 0.000 2.587 280 Y HA 0.722 5.272 4.550 -0.000 0.000 0.337 280 Y C 0.110 176.248 175.900 0.397 0.000 1.065 280 Y CA -1.095 57.146 58.100 0.236 0.000 1.126 280 Y CB 2.085 40.702 38.460 0.262 0.000 1.279 280 Y HN 0.192 nan 8.280 nan 0.000 0.489 281 V N 1.075 121.395 119.914 0.677 0.000 2.577 281 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 281 V C -1.005 175.426 176.094 0.561 0.000 1.042 281 V CA -1.258 61.394 62.300 0.586 0.000 0.872 281 V CB 1.825 33.843 31.823 0.326 0.000 0.998 281 V HN 0.837 nan 8.190 nan 0.000 0.423 282 W N 5.875 127.289 121.300 0.190 0.000 2.489 282 W HA 0.378 5.038 4.660 -0.000 0.000 0.327 282 W C 0.129 176.691 176.519 0.071 0.000 1.436 282 W CA 0.467 57.649 57.345 -0.272 0.000 1.315 282 W CB 0.961 30.121 29.460 -0.499 0.000 1.373 282 W HN 0.755 nan 8.180 nan 0.000 0.557 283 S N 3.119 118.576 115.700 -0.405 0.000 2.618 283 S HA 0.595 5.065 4.470 -0.000 0.000 0.277 283 S C -0.421 173.545 174.600 -1.057 0.000 1.138 283 S CA -0.943 56.959 58.200 -0.498 0.000 0.844 283 S CB 1.548 64.578 63.200 -0.284 0.000 1.127 283 S HN 0.444 nan 8.310 nan 0.000 0.474 284 S N -0.237 114.514 115.700 -1.581 0.000 2.672 284 S HA 0.897 5.367 4.470 -0.000 0.000 0.276 284 S C -0.190 173.908 174.600 -0.838 0.000 1.207 284 S CA -0.531 56.594 58.200 -1.791 0.000 1.002 284 S CB 0.808 62.758 63.200 -2.084 0.000 0.998 284 S HN 1.413 nan 8.310 nan 0.000 0.542 285 K N 0.584 120.607 120.400 -0.629 0.000 2.502 285 K HA 0.699 5.018 4.320 -0.000 0.000 0.257 285 K C 0.093 176.539 176.600 -0.256 0.000 0.938 285 K CA -0.855 55.221 56.287 -0.352 0.000 0.819 285 K CB 0.529 32.869 32.500 -0.268 0.000 1.333 285 K HN 0.786 nan 8.250 nan 0.000 0.434 330 V N 0.549 120.411 119.914 -0.087 0.000 2.630 330 V HA 0.880 5.000 4.120 -0.000 0.000 0.305 330 V C -1.023 174.896 176.094 -0.292 0.000 1.046 330 V CA -0.776 61.478 62.300 -0.076 0.000 0.934 330 V CB 1.732 33.491 31.823 -0.107 0.000 1.003 330 V HN 0.572 nan 8.190 nan 0.000 0.451 331 W N 1.898 123.010 121.300 -0.314 0.000 2.839 331 W HA 0.694 5.354 4.660 -0.000 0.000 0.334 331 W C -0.421 175.513 176.519 -0.974 0.000 1.064 331 W CA -0.165 56.775 57.345 -0.676 0.000 1.236 331 W CB 1.864 30.936 29.460 -0.648 0.000 1.405 331 W HN 0.684 nan 8.180 nan 0.000 0.478 332 D N 0.291 120.019 120.400 -1.119 0.000 2.738 332 D HA 0.360 5.000 4.640 -0.000 0.000 0.308 332 D C -1.813 174.090 176.300 -0.660 0.000 1.311 332 D CA -0.748 52.716 54.000 -0.894 0.000 0.799 332 D CB 0.856 41.510 40.800 -0.243 0.000 1.332 332 D HN 0.216 nan 8.370 nan 0.000 0.441 333 W N 1.272 122.622 121.300 0.084 0.000 2.287 333 W HA 0.398 5.058 4.660 -0.000 0.000 0.313 333 W C 0.380 176.994 176.519 0.159 0.000 1.267 333 W CA -0.296 57.169 57.345 0.200 0.000 1.201 333 W CB 0.679 30.190 29.460 0.086 0.000 1.196 333 W HN 0.162 nan 8.180 nan 0.000 0.536 334 E N 3.168 123.645 120.200 0.462 0.000 2.176 334 E HA 0.261 4.610 4.350 -0.000 0.000 0.267 334 E C -1.092 175.749 176.600 0.402 0.000 0.893 334 E CA -1.177 55.416 56.400 0.320 0.000 0.761 334 E CB 1.238 31.016 29.700 0.130 0.000 1.133 334 E HN 0.376 nan 8.360 nan 0.000 0.409 335 L N 4.528 125.948 121.223 0.328 0.000 2.456 335 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 335 L C 0.449 177.309 176.870 -0.017 0.000 1.189 335 L CA 0.689 55.547 54.840 0.030 0.000 0.846 335 L CB 0.637 42.706 42.059 0.017 0.000 1.111 335 L HN 0.803 nan 8.230 nan 0.000 0.475 336 M N 2.546 122.081 119.600 -0.107 0.000 2.338 336 M HA 0.217 4.697 4.480 -0.000 0.000 0.276 336 M C -0.220 176.030 176.300 -0.083 0.000 1.057 336 M CA 0.140 55.407 55.300 -0.055 0.000 1.079 336 M CB -0.655 31.933 32.600 -0.020 0.000 1.547 336 M HN 0.797 nan 8.290 nan 0.000 0.549 337 N N 0.000 118.625 118.700 -0.125 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.981 53.050 -0.114 0.000 0.885 337 N CB 0.000 38.421 38.487 -0.110 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667