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 3ksf_1_A DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.684 174.700 -0.027 0.000 1.109 3 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 3 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 4 I N 1.985 122.536 120.570 -0.032 0.000 2.378 4 I HA 0.369 4.497 4.170 -0.071 0.000 0.291 4 I C -0.007 176.092 176.117 -0.029 0.000 0.992 4 I CA -1.105 60.170 61.300 -0.042 0.000 1.154 4 I CB 1.422 39.384 38.000 -0.062 0.000 1.315 4 I HN 0.544 nan 8.210 nan 0.000 0.448 5 N N 7.028 125.709 118.700 -0.031 0.000 2.492 5 N HA 0.180 4.878 4.740 -0.071 0.000 0.262 5 N C -2.294 173.197 175.510 -0.032 0.000 1.202 5 N CA -0.992 52.041 53.050 -0.028 0.000 0.926 5 N CB 0.277 38.745 38.487 -0.032 0.000 1.078 5 N HN 0.298 nan 8.380 nan 0.000 0.454 6 P HA -0.014 nan 4.420 nan 0.000 0.263 6 P C -0.393 176.867 177.300 -0.067 0.000 1.175 6 P CA 0.504 63.592 63.100 -0.020 0.000 0.761 6 P CB 0.369 32.063 31.700 -0.009 0.000 0.794 7 T N 2.684 117.177 114.554 -0.102 0.000 2.799 7 T HA 0.168 4.476 4.350 -0.071 0.000 0.286 7 T C 0.397 174.918 174.700 -0.298 0.000 0.973 7 T CA -0.409 61.520 62.100 -0.285 0.000 1.035 7 T CB -0.002 68.521 68.868 -0.576 0.000 0.932 7 T HN 0.333 nan 8.240 nan 0.000 0.469 8 N N 2.533 121.075 118.700 -0.263 0.000 2.807 8 N HA 0.120 4.817 4.740 -0.071 0.000 0.259 8 N C 0.279 175.666 175.510 -0.205 0.000 1.149 8 N CA -0.275 52.673 53.050 -0.171 0.000 1.042 8 N CB 0.113 38.537 38.487 -0.105 0.000 1.367 8 N HN 0.554 nan 8.380 nan 0.000 0.516 9 Y N 0.852 121.054 120.300 -0.164 0.000 2.352 9 Y HA -0.130 4.465 4.550 0.075 0.000 0.292 9 Y C 2.424 178.220 175.900 -0.174 0.000 1.136 9 Y CA 0.955 58.923 58.100 -0.222 0.000 1.227 9 Y CB -0.072 38.056 38.460 -0.553 0.000 0.991 9 Y HN 0.438 nan 8.280 nan 0.000 0.545 10 T N 0.222 114.766 114.554 -0.016 0.000 2.746 10 T HA -0.173 4.135 4.350 -0.071 0.000 0.267 10 T C 1.938 176.642 174.700 0.008 0.000 1.039 10 T CA 1.391 63.490 62.100 -0.001 0.000 1.142 10 T CB -0.543 68.321 68.868 -0.005 0.000 0.866 10 T HN 0.174 nan 8.240 nan 0.000 0.444 11 L N 0.969 122.186 121.223 -0.010 0.000 2.072 11 L HA 0.145 4.442 4.340 -0.071 0.000 0.205 11 L C 2.112 178.980 176.870 -0.003 0.000 1.079 11 L CA 1.353 56.186 54.840 -0.011 0.000 0.752 11 L CB -0.874 41.168 42.059 -0.028 0.000 0.906 11 L HN 0.144 nan 8.230 nan 0.000 0.436 12 L N -0.163 121.055 121.223 -0.008 0.000 2.012 12 L HA -0.223 4.075 4.340 -0.071 0.000 0.210 12 L C 2.459 179.361 176.870 0.055 0.000 1.073 12 L CA 1.885 56.732 54.840 0.012 0.000 0.748 12 L CB -0.774 41.284 42.059 -0.001 0.000 0.891 12 L HN 0.265 nan 8.230 nan 0.000 0.431 13 K N -0.684 119.764 120.400 0.080 0.000 2.097 13 K HA -0.180 4.097 4.320 -0.071 0.000 0.206 13 K C 2.128 178.758 176.600 0.049 0.000 1.049 13 K CA 1.547 57.883 56.287 0.081 0.000 0.933 13 K CB -0.121 32.434 32.500 0.092 0.000 0.717 13 K HN 0.336 nan 8.250 nan 0.000 0.442 14 K N 0.862 121.283 120.400 0.034 0.000 2.057 14 K HA -0.148 4.130 4.320 -0.071 0.000 0.206 14 K C 2.178 178.788 176.600 0.017 0.000 1.050 14 K CA 1.295 57.596 56.287 0.022 0.000 0.935 14 K CB 0.028 32.537 32.500 0.015 0.000 0.715 14 K HN 0.216 nan 8.250 nan 0.000 0.439 15 Q N -0.027 119.782 119.800 0.015 0.000 2.167 15 Q HA -0.081 4.216 4.340 -0.071 0.000 0.202 15 Q C 2.093 178.102 176.000 0.014 0.000 0.970 15 Q CA 1.135 56.944 55.803 0.009 0.000 0.855 15 Q CB -0.058 28.682 28.738 0.003 0.000 0.911 15 Q HN 0.301 nan 8.270 nan 0.000 0.438 16 A N 1.301 124.137 122.820 0.026 0.000 1.873 16 A HA -0.072 4.206 4.320 -0.071 0.000 0.215 16 A C 2.329 179.923 177.584 0.016 0.000 1.186 16 A CA 1.455 53.511 52.037 0.030 0.000 0.616 16 A CB -0.725 18.307 19.000 0.054 0.000 0.823 16 A HN 0.375 nan 8.150 nan 0.000 0.442 17 A N -0.336 122.494 122.820 0.017 0.000 1.877 17 A HA -0.091 4.187 4.320 -0.071 0.000 0.216 17 A C 2.432 180.015 177.584 -0.002 0.000 1.186 17 A CA 2.170 54.211 52.037 0.006 0.000 0.620 17 A CB -0.907 18.100 19.000 0.012 0.000 0.822 17 A HN 0.466 nan 8.150 nan 0.000 0.443 18 S N -0.390 115.311 115.700 0.001 0.000 2.402 18 S HA -0.054 4.374 4.470 -0.071 0.000 0.229 18 S C 1.839 176.435 174.600 -0.007 0.000 1.021 18 S CA 1.053 59.252 58.200 -0.002 0.000 0.974 18 S CB -0.404 62.796 63.200 0.000 0.000 0.800 18 S HN 0.513 nan 8.310 nan 0.000 0.484 19 L N 1.669 122.889 121.223 -0.006 0.000 2.017 19 L HA -0.003 4.295 4.340 -0.071 0.000 0.208 19 L C 1.790 178.648 176.870 -0.019 0.000 1.073 19 L CA 1.631 56.465 54.840 -0.010 0.000 0.745 19 L CB -0.186 41.870 42.059 -0.004 0.000 0.894 19 L HN 0.416 nan 8.230 nan 0.000 0.432 20 I N -3.148 117.406 120.570 -0.027 0.000 3.891 20 I HA 0.164 4.291 4.170 -0.071 0.000 0.331 20 I C 0.658 176.731 176.117 -0.073 0.000 1.406 20 I CA -0.428 60.842 61.300 -0.051 0.000 1.139 20 I CB -0.140 37.822 38.000 -0.063 0.000 1.056 20 I HN 0.155 nan 8.210 nan 0.000 0.399 21 E N 2.500 122.672 120.200 -0.045 0.000 2.415 21 E HA -0.087 4.221 4.350 -0.071 0.000 0.263 21 E C -0.199 176.382 176.600 -0.032 0.000 0.995 21 E CA 0.301 56.677 56.400 -0.040 0.000 0.915 21 E CB 0.334 30.025 29.700 -0.014 0.000 0.951 21 E HN 0.402 nan 8.360 nan 0.000 0.449 22 D N 1.936 122.320 120.400 -0.027 0.000 3.077 22 D HA -0.150 4.448 4.640 -0.071 0.000 0.212 22 D C -0.845 175.502 176.300 0.080 0.000 1.125 22 D CA 1.041 55.083 54.000 0.071 0.000 0.970 22 D CB -0.614 40.225 40.800 0.064 0.000 1.110 22 D HN 0.470 nan 8.370 nan 0.000 0.419 23 E N -0.664 119.472 120.200 -0.106 0.000 2.195 23 E HA 0.481 4.789 4.350 -0.071 0.000 0.271 23 E C 0.485 176.903 176.600 -0.304 0.000 0.923 23 E CA -0.362 56.009 56.400 -0.048 0.000 0.790 23 E CB 1.269 30.943 29.700 -0.043 0.000 1.155 23 E HN 0.272 nan 8.360 nan 0.000 0.402 24 H N -0.945 118.146 119.070 0.035 0.000 3.398 24 H HA 0.091 4.607 4.556 -0.067 0.000 0.260 24 H C -0.326 175.020 175.328 0.031 0.000 1.189 24 H CA -0.247 55.815 56.048 0.023 0.000 1.145 24 H CB 0.137 29.909 29.762 0.017 0.000 1.599 24 H HN 0.424 nan 8.280 nan 0.000 0.615 25 H N 1.493 120.594 119.070 0.052 0.000 3.017 25 H HA 0.037 4.550 4.556 -0.072 0.000 0.276 25 H C 1.577 176.884 175.328 -0.036 0.000 1.062 25 H CA -0.015 56.039 56.048 0.009 0.000 1.486 25 H CB 0.469 30.230 29.762 -0.002 0.000 1.507 25 H HN 0.248 nan 8.280 nan 0.000 0.508 26 M N 4.605 124.027 119.600 -0.298 0.000 2.080 26 M HA -0.189 4.249 4.480 -0.071 0.000 0.260 26 M C 0.929 177.086 176.300 -0.239 0.000 1.068 26 M CA 1.709 56.862 55.300 -0.245 0.000 1.109 26 M CB 0.036 32.502 32.600 -0.224 0.000 1.342 26 M HN 0.660 nan 8.290 nan 0.000 0.405 27 I N 0.768 121.152 120.570 -0.310 0.000 2.226 27 I HA -0.208 3.920 4.170 -0.071 0.000 0.245 27 I C 2.739 178.874 176.117 0.030 0.000 1.100 27 I CA 1.611 62.844 61.300 -0.112 0.000 1.374 27 I CB -1.985 35.992 38.000 -0.038 0.000 1.057 27 I HN 0.393 nan 8.210 nan 0.000 0.413 28 A N 0.969 123.957 122.820 0.279 0.000 1.902 28 A HA -0.169 4.109 4.320 -0.071 0.000 0.217 28 A C 2.396 179.991 177.584 0.018 0.000 1.181 28 A CA 1.385 53.511 52.037 0.148 0.000 0.623 28 A CB -0.734 18.357 19.000 0.152 0.000 0.818 28 A HN 0.367 nan 8.150 nan 0.000 0.443 29 I N -0.844 119.716 120.570 -0.017 0.000 2.179 29 I HA -0.234 3.894 4.170 -0.071 0.000 0.242 29 I C 2.208 178.229 176.117 -0.161 0.000 1.088 29 I CA 0.921 62.168 61.300 -0.087 0.000 1.357 29 I CB -0.302 37.628 38.000 -0.116 0.000 1.051 29 I HN 0.219 nan 8.210 nan 0.000 0.409 30 L N 0.195 121.254 121.223 -0.274 0.000 2.083 30 L HA -0.175 4.122 4.340 -0.071 0.000 0.209 30 L C 2.656 179.436 176.870 -0.151 0.000 1.083 30 L CA 1.637 56.177 54.840 -0.499 0.000 0.752 30 L CB -1.029 40.649 42.059 -0.635 0.000 0.899 30 L HN 0.120 nan 8.230 nan 0.000 0.433 31 S N -0.385 115.266 115.700 -0.081 0.000 2.348 31 S HA -0.146 4.281 4.470 -0.071 0.000 0.221 31 S C 1.783 176.373 174.600 -0.018 0.000 1.033 31 S CA 1.263 59.441 58.200 -0.036 0.000 1.010 31 S CB -0.315 62.856 63.200 -0.048 0.000 0.891 31 S HN 0.462 nan 8.310 nan 0.000 0.442 32 N N 1.006 119.692 118.700 -0.023 0.000 2.166 32 N HA 0.048 4.745 4.740 -0.071 0.000 0.186 32 N C 1.563 177.084 175.510 0.019 0.000 1.019 32 N CA 0.888 53.931 53.050 -0.013 0.000 0.856 32 N CB -0.326 38.150 38.487 -0.019 0.000 0.993 32 N HN 0.252 nan 8.380 nan 0.000 0.426 33 M N 0.530 120.159 119.600 0.048 0.000 2.175 33 M HA -0.044 4.393 4.480 -0.071 0.000 0.264 33 M C 2.158 178.567 176.300 0.180 0.000 1.063 33 M CA 0.942 56.317 55.300 0.124 0.000 1.119 33 M CB -1.262 31.439 32.600 0.167 0.000 1.377 33 M HN 0.182 nan 8.290 nan 0.000 0.415 34 S N 0.512 116.350 115.700 0.231 0.000 2.382 34 S HA -0.061 4.367 4.470 -0.071 0.000 0.228 34 S C 2.108 176.703 174.600 -0.009 0.000 1.027 34 S CA 1.246 59.510 58.200 0.108 0.000 0.991 34 S CB -0.630 62.614 63.200 0.074 0.000 0.823 34 S HN 0.419 nan 8.310 nan 0.000 0.469 35 A N 1.726 124.537 122.820 -0.015 0.000 1.897 35 A HA 0.182 4.460 4.320 -0.071 0.000 0.215 35 A C 2.233 179.804 177.584 -0.022 0.000 1.181 35 A CA 1.347 53.359 52.037 -0.042 0.000 0.620 35 A CB -0.880 18.091 19.000 -0.049 0.000 0.821 35 A HN 0.521 nan 8.150 nan 0.000 0.443 36 L N -0.179 121.045 121.223 0.001 0.000 2.046 36 L HA -0.113 4.185 4.340 -0.071 0.000 0.208 36 L C 2.260 179.135 176.870 0.008 0.000 1.077 36 L CA 1.686 56.529 54.840 0.006 0.000 0.747 36 L CB -0.379 41.693 42.059 0.021 0.000 0.896 36 L HN 0.399 nan 8.230 nan 0.000 0.432 37 L N -0.621 120.615 121.223 0.023 0.000 2.056 37 L HA -0.185 4.113 4.340 -0.071 0.000 0.207 37 L C 2.362 179.231 176.870 -0.001 0.000 1.078 37 L CA 1.449 56.303 54.840 0.023 0.000 0.749 37 L CB -0.767 41.311 42.059 0.032 0.000 0.901 37 L HN 0.390 nan 8.230 nan 0.000 0.433 38 N N 0.265 118.952 118.700 -0.023 0.000 2.149 38 N HA -0.214 4.483 4.740 -0.071 0.000 0.188 38 N C 1.392 176.884 175.510 -0.030 0.000 1.019 38 N CA 1.539 54.568 53.050 -0.035 0.000 0.857 38 N CB -0.042 38.404 38.487 -0.068 0.000 0.997 38 N HN 0.207 nan 8.380 nan 0.000 0.426 39 D N -0.717 119.664 120.400 -0.031 0.000 2.269 39 D HA -0.004 4.593 4.640 -0.071 0.000 0.208 39 D C 0.578 176.857 176.300 -0.035 0.000 0.963 39 D CA 0.715 54.696 54.000 -0.032 0.000 0.864 39 D CB -0.142 40.640 40.800 -0.030 0.000 0.936 39 D HN 0.391 nan 8.370 nan 0.000 0.505 40 N N -0.202 118.476 118.700 -0.038 0.000 2.177 40 N HA 0.121 4.819 4.740 -0.071 0.000 0.218 40 N C -0.230 175.230 175.510 -0.083 0.000 1.182 40 N CA 0.000 53.013 53.050 -0.062 0.000 0.882 40 N CB 1.736 40.182 38.487 -0.069 0.000 1.052 40 N HN 0.135 nan 8.380 nan 0.000 0.519 41 L N 1.216 122.412 121.223 -0.044 0.000 2.305 41 L HA 0.328 4.625 4.340 -0.071 0.000 0.284 41 L C -0.354 176.507 176.870 -0.016 0.000 1.013 41 L CA -0.805 54.020 54.840 -0.027 0.000 0.819 41 L CB 1.922 44.011 42.059 0.051 0.000 1.227 41 L HN -0.131 nan 8.230 nan 0.000 0.417 42 D N 2.972 123.352 120.400 -0.034 0.000 2.283 42 D HA 0.146 4.744 4.640 -0.071 0.000 0.248 42 D C -0.065 176.217 176.300 -0.031 0.000 1.072 42 D CA 0.274 54.255 54.000 -0.031 0.000 0.929 42 D CB 0.850 41.625 40.800 -0.042 0.000 1.182 42 D HN 0.372 nan 8.370 nan 0.000 0.433 43 Q N 0.394 120.179 119.800 -0.025 0.000 2.470 43 Q HA -0.168 4.130 4.340 -0.071 0.000 0.294 43 Q C -0.628 175.359 176.000 -0.021 0.000 1.356 43 Q CA 0.816 56.599 55.803 -0.034 0.000 0.805 43 Q CB -2.056 26.640 28.738 -0.071 0.000 1.157 43 Q HN 0.615 nan 8.270 nan 0.000 0.431 44 I N -2.864 117.725 120.570 0.032 0.000 2.934 44 I HA 0.569 4.697 4.170 -0.071 0.000 0.306 44 I C 0.968 177.144 176.117 0.098 0.000 1.110 44 I CA -0.858 60.502 61.300 0.100 0.000 1.019 44 I CB 1.871 39.967 38.000 0.160 0.000 1.227 44 I HN -0.000 nan 8.210 nan 0.000 0.434 45 N N 1.761 120.550 118.700 0.149 0.000 2.145 45 N HA 0.118 4.816 4.740 -0.071 0.000 0.219 45 N C -0.917 174.731 175.510 0.230 0.000 1.266 45 N CA -0.081 53.057 53.050 0.147 0.000 0.902 45 N CB 0.944 39.523 38.487 0.154 0.000 1.078 45 N HN 0.890 nan 8.380 nan 0.000 0.513 46 W N 0.819 122.139 121.300 0.033 0.000 3.827 46 W HA 0.521 5.137 4.660 -0.073 0.000 0.307 46 W C -2.134 174.396 176.519 0.018 0.000 1.204 46 W CA -0.696 56.664 57.345 0.024 0.000 1.250 46 W CB 1.352 30.812 29.460 0.000 0.000 1.281 46 W HN -0.148 nan 8.180 nan 0.000 0.494 47 V N 7.020 126.812 119.914 -0.204 0.000 2.612 47 V HA 0.974 5.051 4.120 -0.071 0.000 0.301 47 V C -0.462 175.284 176.094 -0.580 0.000 1.059 47 V CA 0.499 62.683 62.300 -0.194 0.000 0.886 47 V CB 1.033 32.783 31.823 -0.121 0.000 1.007 47 V HN 0.973 nan 8.190 nan 0.000 0.426 48 G N 4.957 113.449 108.800 -0.512 0.000 2.561 48 G HA2 0.670 4.587 3.960 -0.071 0.000 0.310 48 G HA3 0.670 4.587 3.960 -0.071 0.000 0.310 48 G C -1.966 172.666 174.900 -0.446 0.000 1.292 48 G CA -0.582 44.215 45.100 -0.505 0.000 0.811 48 G HN 0.616 nan 8.290 nan 0.000 0.482 49 F N -1.050 118.946 119.950 0.078 0.000 2.593 49 F HA 0.756 5.244 4.527 -0.066 0.000 0.320 49 F C -0.989 174.797 175.800 -0.024 0.000 1.060 49 F CA -0.732 57.325 58.000 0.096 0.000 0.940 49 F CB 2.493 41.514 39.000 0.036 0.000 1.268 49 F HN 0.351 nan 8.300 nan 0.000 0.475 50 Y N 1.722 122.187 120.300 0.275 0.000 2.442 50 Y HA 0.665 5.170 4.550 -0.075 0.000 0.344 50 Y C -0.816 175.144 175.900 0.100 0.000 0.976 50 Y CA -0.881 57.306 58.100 0.145 0.000 1.040 50 Y CB 1.901 40.399 38.460 0.063 0.000 1.228 50 Y HN 0.279 nan 8.280 nan 0.000 0.451 51 L N 4.098 125.430 121.223 0.182 0.000 2.334 51 L HA 0.464 4.762 4.340 -0.071 0.000 0.276 51 L C -0.931 175.982 176.870 0.072 0.000 1.014 51 L CA -1.136 53.758 54.840 0.092 0.000 0.815 51 L CB 1.596 43.677 42.059 0.036 0.000 1.268 51 L HN 0.418 nan 8.230 nan 0.000 0.428 52 L N 3.074 124.318 121.223 0.036 0.000 2.360 52 L HA 0.306 4.603 4.340 -0.071 0.000 0.276 52 L C -0.442 176.438 176.870 0.018 0.000 1.121 52 L CA 0.680 55.533 54.840 0.021 0.000 0.845 52 L CB 0.312 42.367 42.059 -0.005 0.000 1.143 52 L HN 0.562 nan 8.230 nan 0.000 0.452 53 E N 3.622 123.837 120.200 0.026 0.000 2.291 53 E HA 0.288 4.596 4.350 -0.071 0.000 0.276 53 E C -1.003 175.619 176.600 0.037 0.000 0.896 53 E CA -0.659 55.758 56.400 0.027 0.000 0.774 53 E CB 1.518 31.235 29.700 0.028 0.000 1.227 53 E HN 0.490 nan 8.360 nan 0.000 0.413 54 Q N 2.085 121.903 119.800 0.031 0.000 2.452 54 Q HA -0.252 4.046 4.340 -0.071 0.000 0.318 54 Q C -0.493 175.526 176.000 0.032 0.000 1.386 54 Q CA 0.676 56.498 55.803 0.033 0.000 0.872 54 Q CB -1.700 27.064 28.738 0.044 0.000 1.151 54 Q HN 0.694 nan 8.270 nan 0.000 0.417 55 N N -1.317 117.397 118.700 0.023 0.000 2.714 55 N HA -0.224 4.473 4.740 -0.071 0.000 0.250 55 N C -0.199 175.324 175.510 0.021 0.000 1.117 55 N CA 1.940 55.001 53.050 0.018 0.000 0.719 55 N CB -0.831 37.665 38.487 0.016 0.000 1.081 55 N HN 0.931 nan 8.380 nan 0.000 0.557 56 E N -0.879 119.340 120.200 0.032 0.000 2.390 56 E HA 0.559 4.867 4.350 -0.071 0.000 0.277 56 E C -0.969 175.655 176.600 0.040 0.000 0.939 56 E CA -0.928 55.496 56.400 0.040 0.000 0.769 56 E CB 1.245 30.994 29.700 0.081 0.000 1.251 56 E HN 0.074 nan 8.360 nan 0.000 0.450 57 L N 2.234 123.474 121.223 0.029 0.000 2.326 57 L HA 0.419 4.716 4.340 -0.071 0.000 0.278 57 L C -0.396 176.543 176.870 0.114 0.000 1.092 57 L CA -0.916 53.963 54.840 0.064 0.000 0.810 57 L CB 0.799 42.851 42.059 -0.012 0.000 1.153 57 L HN 0.517 nan 8.230 nan 0.000 0.439 58 I N 4.014 124.671 120.570 0.145 0.000 2.436 58 I HA 0.198 4.326 4.170 -0.071 0.000 0.289 58 I C -0.058 176.114 176.117 0.091 0.000 1.010 58 I CA -0.916 60.411 61.300 0.044 0.000 1.098 58 I CB 1.749 39.717 38.000 -0.054 0.000 1.266 58 I HN 0.382 nan 8.210 nan 0.000 0.434 59 L N 6.159 127.383 121.223 0.001 0.000 2.640 59 L HA 0.327 4.624 4.340 -0.071 0.000 0.280 59 L C 0.565 177.366 176.870 -0.116 0.000 1.229 59 L CA 0.964 55.635 54.840 -0.283 0.000 0.919 59 L CB 0.039 42.008 42.059 -0.150 0.000 1.168 59 L HN 0.799 nan 8.230 nan 0.000 0.496 60 G N 4.307 113.038 108.800 -0.115 0.000 3.209 60 G HA2 0.620 4.537 3.960 -0.071 0.000 0.236 60 G HA3 0.620 4.537 3.960 -0.071 0.000 0.236 60 G C -2.893 172.094 174.900 0.146 0.000 1.329 60 G CA -1.216 43.906 45.100 0.037 0.000 1.015 60 G HN 0.526 nan 8.290 nan 0.000 0.571 61 P HA 0.353 nan 4.420 nan 0.000 0.266 61 P C -0.926 176.460 177.300 0.142 0.000 1.195 61 P CA 0.395 63.529 63.100 0.057 0.000 0.768 61 P CB 0.267 31.977 31.700 0.016 0.000 0.838 62 F N -0.859 118.978 119.950 -0.188 0.000 2.773 62 F HA 0.529 5.009 4.527 -0.079 0.000 0.314 62 F C -1.728 173.796 175.800 -0.460 0.000 1.160 62 F CA -1.138 56.573 58.000 -0.482 0.000 0.920 62 F CB 1.038 39.471 39.000 -0.945 0.000 1.323 62 F HN 0.006 nan 8.300 nan 0.000 0.457 63 Q N 1.677 121.239 119.800 -0.398 0.000 2.341 63 Q HA 0.708 5.006 4.340 -0.071 0.000 0.268 63 Q C 0.027 175.858 176.000 -0.282 0.000 1.013 63 Q CA -0.082 55.522 55.803 -0.332 0.000 0.798 63 Q CB 1.349 29.946 28.738 -0.234 0.000 1.253 63 Q HN 1.296 nan 8.270 nan 0.000 0.457 64 G N 1.538 110.260 108.800 -0.129 0.000 2.339 64 G HA2 -0.004 3.913 3.960 -0.071 0.000 0.275 64 G HA3 -0.004 3.913 3.960 -0.071 0.000 0.275 64 G C -1.392 173.631 174.900 0.205 0.000 1.323 64 G CA -0.994 44.060 45.100 -0.077 0.000 0.927 64 G HN 0.640 nan 8.290 nan 0.000 0.486 65 H N 1.050 120.373 119.070 0.423 0.000 2.547 65 H HA 0.471 4.988 4.556 -0.065 0.000 0.362 65 H C -1.966 173.628 175.328 0.442 0.000 1.181 65 H CA -1.039 55.227 56.048 0.365 0.000 1.376 65 H CB 0.741 30.647 29.762 0.240 0.000 1.488 65 H HN 0.290 nan 8.280 nan 0.000 0.583 66 P HA 0.018 nan 4.420 nan 0.000 0.264 66 P C -1.072 176.324 177.300 0.159 0.000 1.179 66 P CA 0.429 63.737 63.100 0.347 0.000 0.763 66 P CB 0.593 32.437 31.700 0.241 0.000 0.806 67 A N 2.348 125.178 122.820 0.017 0.000 2.435 67 A HA 0.538 4.816 4.320 -0.071 0.000 0.296 67 A C -0.553 177.011 177.584 -0.033 0.000 1.147 67 A CA -0.560 51.410 52.037 -0.112 0.000 0.775 67 A CB 0.717 19.505 19.000 -0.353 0.000 1.340 67 A HN 0.558 nan 8.150 nan 0.000 0.427 68 C N 0.498 119.774 119.300 -0.039 0.000 2.653 68 C HA 0.286 4.704 4.460 -0.071 0.000 0.421 68 C C 2.033 177.089 174.990 0.110 0.000 1.334 68 C CA -0.232 58.804 59.018 0.030 0.000 1.885 68 C CB -0.130 27.606 27.740 -0.008 0.000 2.645 68 C HN 0.552 nan 8.230 nan 0.000 0.601 69 V N 1.905 121.891 119.914 0.120 0.000 2.446 69 V HA -0.058 4.020 4.120 -0.071 0.000 0.244 69 V C 0.521 176.598 176.094 -0.029 0.000 1.039 69 V CA 1.556 63.889 62.300 0.056 0.000 1.045 69 V CB -0.630 31.203 31.823 0.016 0.000 0.681 69 V HN 0.829 nan 8.190 nan 0.000 0.459 70 H N -0.614 118.510 119.070 0.090 0.000 2.476 70 H HA 0.664 5.179 4.556 -0.069 0.000 0.328 70 H C -0.541 174.787 175.328 0.001 0.000 1.073 70 H CA -0.414 55.669 56.048 0.059 0.000 1.229 70 H CB 1.007 30.788 29.762 0.032 0.000 1.432 70 H HN 0.143 nan 8.280 nan 0.000 0.477 71 I N 5.061 125.663 120.570 0.054 0.000 2.439 71 I HA 0.275 4.402 4.170 -0.071 0.000 0.283 71 I C -2.540 173.557 176.117 -0.033 0.000 1.023 71 I CA -2.214 59.049 61.300 -0.063 0.000 1.100 71 I CB 2.168 40.010 38.000 -0.262 0.000 1.238 71 I HN 0.353 nan 8.210 nan 0.000 0.445 72 P HA 0.207 nan 4.420 nan 0.000 0.271 72 P C -0.170 177.116 177.300 -0.024 0.000 1.218 72 P CA -0.155 62.940 63.100 -0.007 0.000 0.780 72 P CB 0.665 32.362 31.700 -0.004 0.000 0.901 73 I N 1.672 122.234 120.570 -0.012 0.000 2.710 73 I HA 0.077 4.204 4.170 -0.071 0.000 0.286 73 I C 1.666 177.779 176.117 -0.006 0.000 1.181 73 I CA 1.158 62.449 61.300 -0.015 0.000 1.430 73 I CB -0.447 37.549 38.000 -0.006 0.000 1.367 73 I HN 0.730 nan 8.210 nan 0.000 0.577 74 G N 4.618 113.417 108.800 -0.000 0.000 2.199 74 G HA2 -0.226 3.692 3.960 -0.071 0.000 0.254 74 G HA3 -0.226 3.692 3.960 -0.071 0.000 0.254 74 G C 0.259 175.180 174.900 0.035 0.000 0.982 74 G CA -0.348 44.765 45.100 0.022 0.000 0.632 74 G HN 0.497 nan 8.290 nan 0.000 0.529 75 K N 1.517 121.921 120.400 0.007 0.000 2.262 75 K HA 0.567 4.845 4.320 -0.071 0.000 0.282 75 K C 0.964 177.555 176.600 -0.014 0.000 1.066 75 K CA 0.585 56.876 56.287 0.006 0.000 0.901 75 K CB 0.788 33.275 32.500 -0.022 0.000 1.089 75 K HN 1.562 nan 8.250 nan 0.000 0.476 76 G N 1.020 109.854 108.800 0.057 0.000 2.796 76 G HA2 -0.278 3.640 3.960 -0.071 0.000 0.226 76 G HA3 -0.278 3.640 3.960 -0.071 0.000 0.226 76 G C 0.853 175.634 174.900 -0.199 0.000 1.381 76 G CA -0.403 44.685 45.100 -0.019 0.000 0.867 76 G HN 0.208 nan 8.290 nan 0.000 0.552 77 V N -0.181 119.351 119.914 -0.636 0.000 2.255 77 V HA -0.272 3.806 4.120 -0.071 0.000 0.247 77 V C 3.182 179.053 176.094 -0.371 0.000 1.051 77 V CA 2.931 64.711 62.300 -0.867 0.000 1.018 77 V CB -1.213 30.101 31.823 -0.850 0.000 0.641 77 V HN 0.927 nan 8.190 nan 0.000 0.445 78 C N 0.910 120.013 119.300 -0.329 0.000 2.432 78 C HA -0.044 4.373 4.460 -0.071 0.000 0.277 78 C C 2.988 177.865 174.990 -0.187 0.000 1.249 78 C CA 0.846 59.700 59.018 -0.273 0.000 1.725 78 C CB -1.710 25.773 27.740 -0.427 0.000 2.028 78 C HN 0.703 nan 8.230 nan 0.000 0.477 79 G N -0.080 108.620 108.800 -0.166 0.000 2.422 79 G HA2 -0.194 3.723 3.960 -0.071 0.000 0.218 79 G HA3 -0.194 3.723 3.960 -0.071 0.000 0.218 79 G C 1.676 176.561 174.900 -0.025 0.000 1.146 79 G CA 1.660 46.707 45.100 -0.087 0.000 0.769 79 G HN 0.517 nan 8.290 nan 0.000 0.547 80 T N 1.521 116.088 114.554 0.022 0.000 2.821 80 T HA 0.094 4.401 4.350 -0.071 0.000 0.267 80 T C 2.802 177.536 174.700 0.056 0.000 1.046 80 T CA 1.236 63.396 62.100 0.100 0.000 1.139 80 T CB -0.269 68.789 68.868 0.316 0.000 0.871 80 T HN 0.362 nan 8.240 nan 0.000 0.454 81 A N 0.970 123.793 122.820 0.006 0.000 1.933 81 A HA -0.049 4.229 4.320 -0.071 0.000 0.218 81 A C 2.536 180.109 177.584 -0.018 0.000 1.175 81 A CA 1.289 53.322 52.037 -0.007 0.000 0.628 81 A CB -0.896 18.074 19.000 -0.051 0.000 0.814 81 A HN 0.369 nan 8.150 nan 0.000 0.444 82 V N 0.720 120.612 119.914 -0.037 0.000 2.283 82 V HA -0.205 3.873 4.120 -0.071 0.000 0.243 82 V C 2.976 179.060 176.094 -0.017 0.000 1.039 82 V CA 2.284 64.556 62.300 -0.047 0.000 1.016 82 V CB -0.877 30.914 31.823 -0.054 0.000 0.650 82 V HN 0.788 nan 8.190 nan 0.000 0.449 83 S N -0.080 115.620 115.700 0.001 0.000 2.399 83 S HA -0.202 4.226 4.470 -0.071 0.000 0.231 83 S C 1.711 176.327 174.600 0.027 0.000 1.022 83 S CA 1.607 59.815 58.200 0.014 0.000 0.983 83 S CB -0.378 62.833 63.200 0.018 0.000 0.803 83 S HN 0.722 nan 8.310 nan 0.000 0.480 84 E N 0.643 120.865 120.200 0.035 0.000 2.400 84 E HA 0.201 4.508 4.350 -0.071 0.000 0.195 84 E C 0.107 176.749 176.600 0.070 0.000 1.012 84 E CA -0.203 56.226 56.400 0.048 0.000 0.875 84 E CB 0.062 29.793 29.700 0.052 0.000 0.859 84 E HN 0.409 nan 8.360 nan 0.000 0.498 85 R N 0.398 120.940 120.500 0.070 0.000 3.770 85 R HA -0.205 4.093 4.340 -0.071 0.000 0.305 85 R C -0.420 175.999 176.300 0.199 0.000 1.184 85 R CA 0.950 57.135 56.100 0.141 0.000 0.823 85 R CB -2.062 28.372 30.300 0.224 0.000 1.285 85 R HN 0.228 nan 8.270 nan 0.000 0.499 86 R N -1.836 118.734 120.500 0.115 0.000 2.771 86 R HA 0.481 4.779 4.340 -0.071 0.000 0.274 86 R C -0.782 175.560 176.300 0.070 0.000 0.987 86 R CA -0.993 55.171 56.100 0.107 0.000 0.908 86 R CB 1.052 31.398 30.300 0.078 0.000 1.213 86 R HN -0.144 nan 8.270 nan 0.000 0.468 87 T N 2.687 117.278 114.554 0.062 0.000 2.928 87 T HA 0.032 4.339 4.350 -0.071 0.000 0.305 87 T C -0.357 174.356 174.700 0.022 0.000 1.035 87 T CA 0.099 62.215 62.100 0.027 0.000 1.145 87 T CB 0.405 69.282 68.868 0.016 0.000 0.963 87 T HN 0.302 nan 8.240 nan 0.000 0.545 88 Q N 2.586 122.385 119.800 -0.002 0.000 2.348 88 Q HA 0.422 4.719 4.340 -0.071 0.000 0.265 88 Q C -0.943 175.050 176.000 -0.013 0.000 0.998 88 Q CA -0.494 55.322 55.803 0.022 0.000 0.831 88 Q CB 1.993 30.736 28.738 0.009 0.000 1.251 88 Q HN 0.390 nan 8.270 nan 0.000 0.456 89 V N 3.314 123.248 119.914 0.032 0.000 2.293 89 V HA 0.293 4.371 4.120 -0.071 0.000 0.275 89 V C -0.138 176.005 176.094 0.082 0.000 1.021 89 V CA -0.682 61.643 62.300 0.041 0.000 0.815 89 V CB 1.566 33.425 31.823 0.060 0.000 1.025 89 V HN 0.452 nan 8.190 nan 0.000 0.448 90 V N 4.488 124.444 119.914 0.071 0.000 2.333 90 V HA 0.410 4.488 4.120 -0.071 0.000 0.274 90 V C 1.198 177.346 176.094 0.091 0.000 1.028 90 V CA 0.219 62.569 62.300 0.083 0.000 0.851 90 V CB 1.086 32.911 31.823 0.003 0.000 1.000 90 V HN 0.898 nan 8.190 nan 0.000 0.456 91 A N 3.301 126.173 122.820 0.086 0.000 2.014 91 A HA 0.024 4.301 4.320 -0.071 0.000 0.218 91 A C 0.896 178.509 177.584 0.048 0.000 1.163 91 A CA 1.216 53.296 52.037 0.072 0.000 0.652 91 A CB -0.033 19.003 19.000 0.059 0.000 0.808 91 A HN 0.758 nan 8.150 nan 0.000 0.449 92 D N -1.082 119.341 120.400 0.038 0.000 2.470 92 D HA 0.240 4.838 4.640 -0.071 0.000 0.233 92 D C 0.902 177.180 176.300 -0.036 0.000 1.372 92 D CA 0.218 54.234 54.000 0.026 0.000 0.994 92 D CB 1.404 42.250 40.800 0.077 0.000 1.377 92 D HN 0.144 nan 8.370 nan 0.000 0.586 93 V N 2.380 122.173 119.914 -0.201 0.000 2.568 93 V HA -0.214 3.864 4.120 -0.071 0.000 0.253 93 V C 1.554 177.442 176.094 -0.343 0.000 1.072 93 V CA 1.601 63.605 62.300 -0.492 0.000 1.084 93 V CB -1.154 30.137 31.823 -0.887 0.000 0.676 93 V HN 0.540 nan 8.190 nan 0.000 0.469 94 H N 0.133 119.203 119.070 -0.000 0.000 2.521 94 H HA 0.029 4.544 4.556 -0.069 0.000 0.286 94 H C 2.241 177.616 175.328 0.079 0.000 1.034 94 H CA 1.389 57.491 56.048 0.090 0.000 1.278 94 H CB 0.051 29.855 29.762 0.070 0.000 1.386 94 H HN 0.445 nan 8.280 nan 0.000 0.567 95 Q N -0.366 119.521 119.800 0.145 0.000 2.402 95 Q HA 0.015 4.313 4.340 -0.071 0.000 0.206 95 Q C -0.056 175.993 176.000 0.083 0.000 0.919 95 Q CA 0.114 55.977 55.803 0.100 0.000 0.923 95 Q CB 0.175 28.955 28.738 0.071 0.000 1.048 95 Q HN 0.349 nan 8.270 nan 0.000 0.515 96 F N 2.861 122.790 119.950 -0.035 0.000 2.438 96 F HA 0.153 4.639 4.527 -0.067 0.000 0.360 96 F C 0.682 176.498 175.800 0.027 0.000 1.118 96 F CA -0.719 57.261 58.000 -0.033 0.000 1.164 96 F CB 0.441 39.375 39.000 -0.109 0.000 1.131 96 F HN -0.264 nan 8.300 nan 0.000 0.527 97 K N 4.293 124.628 120.400 -0.108 0.000 2.489 97 K HA 0.289 4.566 4.320 -0.071 0.000 0.278 97 K C 1.149 177.844 176.600 0.158 0.000 1.000 97 K CA 0.984 57.272 56.287 0.001 0.000 1.012 97 K CB 0.247 32.682 32.500 -0.108 0.000 0.903 97 K HN 0.983 nan 8.250 nan 0.000 0.485 98 G N 2.697 111.588 108.800 0.151 0.000 2.168 98 G HA2 -0.340 3.578 3.960 -0.071 0.000 0.263 98 G HA3 -0.340 3.578 3.960 -0.071 0.000 0.263 98 G C 0.074 175.098 174.900 0.207 0.000 0.977 98 G CA 0.654 45.843 45.100 0.148 0.000 0.659 98 G HN 0.988 nan 8.290 nan 0.000 0.533 99 H N 0.423 119.597 119.070 0.173 0.000 3.167 99 H HA 0.225 4.739 4.556 -0.070 0.000 0.306 99 H C 0.844 176.159 175.328 -0.023 0.000 0.965 99 H CA 0.702 56.793 56.048 0.071 0.000 1.408 99 H CB 0.112 29.912 29.762 0.063 0.000 1.406 99 H HN 0.585 nan 8.280 nan 0.000 0.576 100 I N 2.781 123.237 120.570 -0.189 0.000 2.555 100 I HA 0.555 4.683 4.170 -0.071 0.000 0.275 100 I C -0.752 175.142 176.117 -0.371 0.000 1.082 100 I CA -0.672 60.443 61.300 -0.308 0.000 1.167 100 I CB 1.196 39.100 38.000 -0.160 0.000 1.312 100 I HN 0.563 nan 8.210 nan 0.000 0.493 101 A N 3.868 126.323 122.820 -0.609 0.000 2.881 101 A HA 0.194 4.471 4.320 -0.071 0.000 0.265 101 A C 0.100 177.517 177.584 -0.279 0.000 1.297 101 A CA -0.394 51.449 52.037 -0.324 0.000 0.989 101 A CB -0.114 18.878 19.000 -0.012 0.000 1.421 101 A HN 0.824 nan 8.150 nan 0.000 0.688 102 C N 1.186 120.352 119.300 -0.222 0.000 2.514 102 C HA 0.034 4.452 4.460 -0.071 0.000 0.289 102 C C 0.725 175.678 174.990 -0.062 0.000 1.458 102 C CA 0.480 59.423 59.018 -0.125 0.000 1.669 102 C CB -1.839 25.844 27.740 -0.096 0.000 1.613 102 C HN 0.687 nan 8.230 nan 0.000 0.594 103 D N 0.475 120.836 120.400 -0.066 0.000 2.356 103 D HA 0.116 4.714 4.640 -0.071 0.000 0.272 103 D C 1.347 177.655 176.300 0.013 0.000 1.337 103 D CA 0.726 54.710 54.000 -0.026 0.000 0.970 103 D CB 1.092 41.867 40.800 -0.041 0.000 1.092 103 D HN 0.515 nan 8.370 nan 0.000 0.516 104 A N 5.317 128.151 122.820 0.023 0.000 1.929 104 A HA -0.276 4.001 4.320 -0.071 0.000 0.221 104 A C 1.696 179.317 177.584 0.061 0.000 1.211 104 A CA 1.452 53.515 52.037 0.045 0.000 0.657 104 A CB -0.247 18.774 19.000 0.036 0.000 0.827 104 A HN 0.698 nan 8.150 nan 0.000 0.462 105 N N -0.200 118.541 118.700 0.068 0.000 2.362 105 N HA 0.048 4.746 4.740 -0.071 0.000 0.204 105 N C -0.159 175.394 175.510 0.073 0.000 1.166 105 N CA 0.358 53.455 53.050 0.078 0.000 0.831 105 N CB 0.209 38.757 38.487 0.102 0.000 1.008 105 N HN 0.305 nan 8.380 nan 0.000 0.472 106 S N 0.575 116.307 115.700 0.053 0.000 2.404 106 S HA 0.276 4.703 4.470 -0.071 0.000 0.309 106 S C 0.954 175.555 174.600 0.001 0.000 1.076 106 S CA -0.492 57.729 58.200 0.035 0.000 1.095 106 S CB 0.630 63.838 63.200 0.013 0.000 0.972 106 S HN 0.082 nan 8.310 nan 0.000 0.484 107 K N 1.978 122.382 120.400 0.006 0.000 2.399 107 K HA 0.168 4.446 4.320 -0.071 0.000 0.196 107 K C 0.203 176.784 176.600 -0.032 0.000 1.117 107 K CA 0.162 56.439 56.287 -0.017 0.000 0.965 107 K CB 0.687 33.207 32.500 0.034 0.000 0.983 107 K HN 0.666 nan 8.250 nan 0.000 0.531 108 S N 0.247 115.956 115.700 0.014 0.000 2.564 108 S HA 0.555 4.982 4.470 -0.071 0.000 0.274 108 S C -1.094 173.616 174.600 0.183 0.000 1.124 108 S CA -0.830 57.408 58.200 0.064 0.000 0.869 108 S CB 3.068 66.308 63.200 0.066 0.000 1.105 108 S HN 0.145 nan 8.310 nan 0.000 0.472 109 E N 0.309 120.618 120.200 0.181 0.000 2.430 109 E HA 0.691 4.998 4.350 -0.071 0.000 0.279 109 E C -2.002 174.544 176.600 -0.090 0.000 1.003 109 E CA -0.902 55.549 56.400 0.084 0.000 0.801 109 E CB 2.244 31.883 29.700 -0.101 0.000 1.313 109 E HN 0.766 nan 8.360 nan 0.000 0.459 110 I N 2.667 123.006 120.570 -0.385 0.000 2.607 110 I HA 0.450 4.578 4.170 -0.071 0.000 0.290 110 I C -1.886 174.046 176.117 -0.307 0.000 1.129 110 I CA -0.753 60.298 61.300 -0.415 0.000 1.042 110 I CB 1.725 39.270 38.000 -0.758 0.000 1.242 110 I HN 0.323 nan 8.210 nan 0.000 0.421 111 V N 7.480 127.277 119.914 -0.195 0.000 2.531 111 V HA 0.493 4.571 4.120 -0.071 0.000 0.301 111 V C -0.568 175.476 176.094 -0.083 0.000 1.034 111 V CA -0.618 61.599 62.300 -0.139 0.000 0.865 111 V CB 1.882 33.621 31.823 -0.140 0.000 0.995 111 V HN 0.455 nan 8.190 nan 0.000 0.424 112 V N 7.005 126.887 119.914 -0.053 0.000 2.409 112 V HA 0.459 4.536 4.120 -0.071 0.000 0.291 112 V C -2.211 173.896 176.094 0.021 0.000 1.020 112 V CA -1.882 60.417 62.300 -0.002 0.000 0.848 112 V CB 2.140 33.969 31.823 0.011 0.000 0.990 112 V HN 0.718 nan 8.190 nan 0.000 0.430 113 P HA 0.337 nan 4.420 nan 0.000 0.271 113 P C -0.805 176.446 177.300 -0.082 0.000 1.218 113 P CA -0.051 62.989 63.100 -0.100 0.000 0.780 113 P CB 1.332 32.917 31.700 -0.192 0.000 0.901 114 I N 2.651 123.108 120.570 -0.188 0.000 2.378 114 I HA 0.351 4.479 4.170 -0.071 0.000 0.291 114 I C 0.042 176.032 176.117 -0.210 0.000 0.992 114 I CA -0.691 60.578 61.300 -0.052 0.000 1.154 114 I CB 0.707 38.726 38.000 0.032 0.000 1.315 114 I HN 0.163 nan 8.210 nan 0.000 0.448 115 F N 4.775 124.743 119.950 0.028 0.000 2.523 115 F HA 0.637 5.119 4.527 -0.075 0.000 0.329 115 F C 0.098 175.905 175.800 0.012 0.000 1.061 115 F CA -0.858 57.153 58.000 0.019 0.000 0.967 115 F CB 1.605 40.614 39.000 0.016 0.000 1.218 115 F HN 0.250 nan 8.300 nan 0.000 0.480 116 K N 1.170 121.702 120.400 0.219 0.000 2.588 116 K HA 0.201 4.478 4.320 -0.071 0.000 0.250 116 K C -1.452 175.218 176.600 0.116 0.000 0.972 116 K CA -0.466 55.895 56.287 0.122 0.000 0.821 116 K CB 1.102 33.642 32.500 0.066 0.000 1.249 116 K HN 0.698 nan 8.250 nan 0.000 0.442 117 D N 3.867 124.320 120.400 0.087 0.000 2.708 117 D HA -0.194 4.403 4.640 -0.071 0.000 0.236 117 D C -0.668 175.683 176.300 0.086 0.000 1.146 117 D CA 1.738 55.778 54.000 0.066 0.000 0.662 117 D CB -0.613 40.217 40.800 0.051 0.000 1.059 117 D HN 0.950 nan 8.370 nan 0.000 0.428 118 D N -1.732 118.736 120.400 0.115 0.000 3.059 118 D HA -0.210 4.388 4.640 -0.071 0.000 0.220 118 D C 0.151 176.615 176.300 0.274 0.000 1.169 118 D CA 1.207 55.287 54.000 0.133 0.000 0.902 118 D CB -0.713 40.111 40.800 0.040 0.000 1.116 118 D HN 0.517 nan 8.370 nan 0.000 0.417 119 K N 0.205 120.767 120.400 0.271 0.000 2.270 119 K HA 0.562 4.840 4.320 -0.071 0.000 0.255 119 K C 0.499 177.158 176.600 0.099 0.000 0.936 119 K CA -0.768 55.629 56.287 0.183 0.000 0.809 119 K CB 1.930 34.482 32.500 0.087 0.000 1.131 119 K HN -0.017 nan 8.250 nan 0.000 0.427 120 I N 4.561 125.072 120.570 -0.099 0.000 2.556 120 I HA 0.004 4.132 4.170 -0.071 0.000 0.284 120 I C 1.367 177.373 176.117 -0.185 0.000 1.114 120 I CA 0.276 61.326 61.300 -0.417 0.000 1.418 120 I CB 0.292 38.042 38.000 -0.416 0.000 1.394 120 I HN 0.679 nan 8.210 nan 0.000 0.552 121 I N 1.993 122.463 120.570 -0.167 0.000 4.154 121 I HA 0.623 4.750 4.170 -0.071 0.000 0.334 121 I C 0.618 176.706 176.117 -0.049 0.000 1.371 121 I CA -0.150 61.107 61.300 -0.072 0.000 1.110 121 I CB 0.516 38.493 38.000 -0.039 0.000 1.085 121 I HN 0.669 nan 8.210 nan 0.000 0.398 122 G N 1.159 109.918 108.800 -0.068 0.000 2.327 122 G HA2 0.440 4.358 3.960 -0.071 0.000 0.291 122 G HA3 0.440 4.358 3.960 -0.071 0.000 0.291 122 G C -1.504 173.410 174.900 0.023 0.000 1.290 122 G CA 0.007 45.117 45.100 0.017 0.000 0.857 122 G HN 0.549 nan 8.290 nan 0.000 0.520 123 V N -2.554 117.443 119.914 0.138 0.000 3.114 123 V HA 0.892 4.970 4.120 -0.071 0.000 0.308 123 V C -1.036 175.193 176.094 0.225 0.000 1.168 123 V CA -1.137 61.238 62.300 0.124 0.000 1.015 123 V CB 1.697 33.548 31.823 0.046 0.000 1.050 123 V HN 1.720 nan 8.190 nan 0.000 0.433 124 L N 2.366 123.651 121.223 0.104 0.000 2.282 124 L HA 0.879 5.176 4.340 -0.071 0.000 0.288 124 L C -0.834 175.974 176.870 -0.104 0.000 1.033 124 L CA 0.435 55.198 54.840 -0.128 0.000 0.807 124 L CB 1.045 43.046 42.059 -0.097 0.000 1.209 124 L HN 0.985 nan 8.230 nan 0.000 0.423 125 D N 5.172 125.529 120.400 -0.072 0.000 2.502 125 D HA 0.553 5.151 4.640 -0.071 0.000 0.249 125 D C -1.215 175.145 176.300 0.099 0.000 1.092 125 D CA -0.088 53.937 54.000 0.043 0.000 0.839 125 D CB 1.130 42.051 40.800 0.202 0.000 1.264 125 D HN 0.532 nan 8.370 nan 0.000 0.511 126 I N 3.027 123.580 120.570 -0.029 0.000 2.534 126 I HA 0.333 4.460 4.170 -0.071 0.000 0.288 126 I C -0.909 175.247 176.117 0.064 0.000 1.077 126 I CA -0.971 60.348 61.300 0.032 0.000 1.051 126 I CB 1.969 39.892 38.000 -0.128 0.000 1.234 126 I HN 0.316 nan 8.210 nan 0.000 0.425 127 D N 5.312 125.861 120.400 0.248 0.000 2.450 127 D HA 0.853 5.451 4.640 -0.071 0.000 0.238 127 D C -0.969 175.522 176.300 0.319 0.000 1.020 127 D CA -0.760 53.398 54.000 0.263 0.000 1.010 127 D CB 2.214 43.077 40.800 0.105 0.000 1.342 127 D HN 0.599 nan 8.370 nan 0.000 0.530 128 A N 0.067 123.029 122.820 0.236 0.000 2.515 128 A HA 0.672 4.950 4.320 -0.071 0.000 0.296 128 A C -2.354 175.268 177.584 0.063 0.000 1.094 128 A CA -1.443 50.663 52.037 0.115 0.000 0.718 128 A CB 2.047 21.021 19.000 -0.043 0.000 1.307 128 A HN 0.536 nan 8.150 nan 0.000 0.408 129 P HA 0.128 nan 4.420 nan 0.000 0.245 129 P C -0.089 177.224 177.300 0.022 0.000 1.212 129 P CA 0.692 63.818 63.100 0.043 0.000 0.774 129 P CB -0.498 31.230 31.700 0.048 0.000 0.999 130 I N -3.819 116.747 120.570 -0.006 0.000 2.865 130 I HA 0.542 4.669 4.170 -0.071 0.000 0.302 130 I C -0.244 175.857 176.117 -0.027 0.000 1.140 130 I CA -1.237 60.053 61.300 -0.015 0.000 1.021 130 I CB 2.283 40.261 38.000 -0.037 0.000 1.233 130 I HN -0.332 nan 8.210 nan 0.000 0.427 131 T N -1.021 113.529 114.554 -0.007 0.000 2.828 131 T HA 0.252 4.559 4.350 -0.071 0.000 0.290 131 T C 0.123 174.806 174.700 -0.028 0.000 1.019 131 T CA 0.112 62.212 62.100 -0.000 0.000 1.031 131 T CB 0.557 69.441 68.868 0.027 0.000 1.001 131 T HN 0.862 nan 8.240 nan 0.000 0.531 132 D N -0.712 119.682 120.400 -0.010 0.000 2.737 132 D HA -0.170 4.428 4.640 -0.071 0.000 0.233 132 D C 1.047 177.291 176.300 -0.093 0.000 1.155 132 D CA 0.833 54.824 54.000 -0.015 0.000 0.667 132 D CB -0.474 40.324 40.800 -0.003 0.000 1.060 132 D HN 0.625 nan 8.370 nan 0.000 0.427 133 R N 0.127 120.494 120.500 -0.222 0.000 2.092 133 R HA 0.030 4.327 4.340 -0.071 0.000 0.231 133 R C 0.084 176.014 176.300 -0.617 0.000 1.119 133 R CA 1.276 57.066 56.100 -0.518 0.000 0.970 133 R CB 0.083 29.851 30.300 -0.887 0.000 0.864 133 R HN 0.214 nan 8.270 nan 0.000 0.440 134 F N 1.228 121.203 119.950 0.042 0.000 2.427 134 F HA 0.307 4.751 4.527 -0.138 0.000 0.346 134 F C -0.010 175.814 175.800 0.041 0.000 1.120 134 F CA -1.462 56.569 58.000 0.052 0.000 1.033 134 F CB 1.339 40.366 39.000 0.045 0.000 1.126 134 F HN 0.104 nan 8.300 nan 0.000 0.462 135 D N -0.228 120.287 120.400 0.192 0.000 2.616 135 D HA 0.224 4.822 4.640 -0.071 0.000 0.260 135 D C 0.373 176.732 176.300 0.098 0.000 1.158 135 D CA -0.594 53.476 54.000 0.117 0.000 1.085 135 D CB 0.555 41.404 40.800 0.081 0.000 1.222 135 D HN 0.296 nan 8.370 nan 0.000 0.626 136 D N -0.943 119.488 120.400 0.052 0.000 2.218 136 D HA -0.175 4.423 4.640 -0.071 0.000 0.204 136 D C 1.291 177.574 176.300 -0.028 0.000 0.976 136 D CA 0.710 54.717 54.000 0.011 0.000 0.853 136 D CB -0.049 40.751 40.800 -0.000 0.000 0.939 136 D HN 0.425 nan 8.370 nan 0.000 0.481 137 N N 1.146 119.849 118.700 0.004 0.000 2.142 137 N HA -0.133 4.565 4.740 -0.071 0.000 0.186 137 N C 1.076 176.546 175.510 -0.067 0.000 1.023 137 N CA 0.860 53.894 53.050 -0.028 0.000 0.852 137 N CB 0.200 38.748 38.487 0.102 0.000 0.998 137 N HN 0.076 nan 8.380 nan 0.000 0.424 138 D N 0.965 121.409 120.400 0.074 0.000 2.144 138 D HA -0.159 4.438 4.640 -0.071 0.000 0.199 138 D C 1.813 178.078 176.300 -0.059 0.000 0.984 138 D CA 0.774 54.831 54.000 0.095 0.000 0.834 138 D CB -0.056 40.969 40.800 0.375 0.000 0.955 138 D HN 0.417 nan 8.370 nan 0.000 0.465 139 K N 1.156 121.534 120.400 -0.036 0.000 2.009 139 K HA -0.215 4.063 4.320 -0.071 0.000 0.210 139 K C 2.048 178.560 176.600 -0.145 0.000 1.049 139 K CA 1.484 57.729 56.287 -0.069 0.000 0.929 139 K CB 0.005 32.483 32.500 -0.037 0.000 0.714 139 K HN 0.047 nan 8.250 nan 0.000 0.440 140 E N -0.258 119.799 120.200 -0.238 0.000 2.038 140 E HA -0.263 4.045 4.350 -0.071 0.000 0.195 140 E C 1.795 178.169 176.600 -0.376 0.000 1.000 140 E CA 1.914 58.115 56.400 -0.331 0.000 0.803 140 E CB -0.143 29.271 29.700 -0.475 0.000 0.750 140 E HN 0.573 nan 8.360 nan 0.000 0.448 141 H N -0.117 118.755 119.070 -0.329 0.000 2.428 141 H HA 0.001 4.510 4.556 -0.077 0.000 0.296 141 H C 2.180 177.348 175.328 -0.267 0.000 1.062 141 H CA 1.188 56.975 56.048 -0.436 0.000 1.350 141 H CB 0.091 29.185 29.762 -1.113 0.000 1.403 141 H HN 0.162 nan 8.280 nan 0.000 0.533 142 L N 0.447 121.594 121.223 -0.126 0.000 2.109 142 L HA -0.125 4.173 4.340 -0.071 0.000 0.207 142 L C 2.084 178.964 176.870 0.017 0.000 1.086 142 L CA 1.141 55.986 54.840 0.009 0.000 0.760 142 L CB -0.201 41.863 42.059 0.008 0.000 0.910 142 L HN 0.382 nan 8.230 nan 0.000 0.437 143 E N 0.247 120.435 120.200 -0.020 0.000 2.150 143 E HA -0.184 4.123 4.350 -0.071 0.000 0.193 143 E C 2.288 178.903 176.600 0.024 0.000 0.985 143 E CA 1.064 57.469 56.400 0.009 0.000 0.814 143 E CB -0.093 29.599 29.700 -0.013 0.000 0.752 143 E HN 0.494 nan 8.360 nan 0.000 0.466 144 A N 1.209 124.034 122.820 0.008 0.000 1.930 144 A HA -0.119 4.158 4.320 -0.071 0.000 0.217 144 A C 2.137 179.758 177.584 0.062 0.000 1.175 144 A CA 0.810 52.865 52.037 0.032 0.000 0.627 144 A CB -0.425 18.599 19.000 0.040 0.000 0.815 144 A HN 0.116 nan 8.150 nan 0.000 0.443 145 I N -0.536 120.082 120.570 0.081 0.000 2.315 145 I HA -0.182 3.946 4.170 -0.071 0.000 0.248 145 I C 2.269 178.447 176.117 0.102 0.000 1.117 145 I CA 0.814 62.176 61.300 0.104 0.000 1.404 145 I CB -0.184 37.900 38.000 0.140 0.000 1.071 145 I HN 0.138 nan 8.210 nan 0.000 0.419 146 V N 1.003 120.981 119.914 0.106 0.000 2.407 146 V HA -0.286 3.792 4.120 -0.071 0.000 0.248 146 V C 2.380 178.532 176.094 0.098 0.000 1.055 146 V CA 1.781 64.155 62.300 0.124 0.000 1.049 146 V CB -0.632 31.271 31.823 0.133 0.000 0.662 146 V HN 0.395 nan 8.190 nan 0.000 0.455 147 K N -0.396 120.051 120.400 0.078 0.000 2.148 147 K HA -0.050 4.227 4.320 -0.071 0.000 0.204 147 K C 2.010 178.638 176.600 0.045 0.000 1.050 147 K CA 1.262 57.585 56.287 0.060 0.000 0.942 147 K CB -0.221 32.304 32.500 0.041 0.000 0.724 147 K HN 0.425 nan 8.250 nan 0.000 0.446 148 I N 0.982 121.580 120.570 0.046 0.000 2.226 148 I HA -0.273 3.855 4.170 -0.071 0.000 0.245 148 I C 2.198 178.324 176.117 0.015 0.000 1.100 148 I CA 1.232 62.550 61.300 0.031 0.000 1.374 148 I CB -0.216 37.807 38.000 0.039 0.000 1.057 148 I HN 0.116 nan 8.210 nan 0.000 0.413 149 I N 0.535 121.121 120.570 0.027 0.000 2.252 149 I HA -0.246 3.881 4.170 -0.071 0.000 0.245 149 I C 2.395 178.507 176.117 -0.007 0.000 1.102 149 I CA 1.373 62.672 61.300 -0.003 0.000 1.385 149 I CB -0.382 37.624 38.000 0.009 0.000 1.064 149 I HN 0.226 nan 8.210 nan 0.000 0.414 150 E N 0.902 121.120 120.200 0.029 0.000 2.118 150 E HA -0.292 4.016 4.350 -0.071 0.000 0.195 150 E C 2.124 178.739 176.600 0.025 0.000 0.992 150 E CA 1.171 57.595 56.400 0.041 0.000 0.804 150 E CB -0.109 29.638 29.700 0.080 0.000 0.741 150 E HN 0.357 nan 8.360 nan 0.000 0.458 151 K N 0.585 120.994 120.400 0.015 0.000 2.147 151 K HA -0.197 4.081 4.320 -0.071 0.000 0.205 151 K C 1.996 178.591 176.600 -0.008 0.000 1.049 151 K CA 1.123 57.416 56.287 0.010 0.000 0.936 151 K CB 0.214 32.718 32.500 0.006 0.000 0.722 151 K HN -0.010 nan 8.250 nan 0.000 0.446 152 Q N 0.175 119.942 119.800 -0.054 0.000 2.311 152 Q HA 0.005 4.303 4.340 -0.071 0.000 0.203 152 Q C 1.859 177.820 176.000 -0.065 0.000 0.954 152 Q CA 0.795 56.508 55.803 -0.149 0.000 0.885 152 Q CB 0.255 28.862 28.738 -0.219 0.000 0.963 152 Q HN 0.399 nan 8.270 nan 0.000 0.471 153 L N -0.210 121.003 121.223 -0.016 0.000 2.529 153 L HA 0.245 4.543 4.340 -0.071 0.000 0.223 153 L C 1.187 178.085 176.870 0.046 0.000 1.113 153 L CA -0.243 54.605 54.840 0.013 0.000 0.861 153 L CB -0.379 41.670 42.059 -0.017 0.000 1.012 153 L HN -0.082 nan 8.230 nan 0.000 0.461 154 A N 0.000 122.852 122.820 0.053 0.000 2.254 154 A HA 0.000 4.278 4.320 -0.071 0.000 0.244 154 A CA 0.000 52.070 52.037 0.055 0.000 0.836 154 A CB 0.000 19.032 19.000 0.052 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486