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 3cir_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 E N -0.935 119.246 120.200 -0.031 0.000 2.393 2 E HA 0.786 5.133 4.350 -0.005 0.000 0.265 2 E C -1.059 175.504 176.600 -0.063 0.000 0.941 2 E CA -0.706 55.670 56.400 -0.039 0.000 0.801 2 E CB 2.224 31.904 29.700 -0.033 0.000 1.313 2 E HN 0.612 nan 8.360 nan 0.000 0.435 3 M N 0.906 120.459 119.600 -0.079 0.000 2.501 3 M HA 0.369 4.846 4.480 -0.005 0.000 0.293 3 M C -1.342 174.862 176.300 -0.159 0.000 1.192 3 M CA -0.678 54.542 55.300 -0.134 0.000 0.886 3 M CB 1.891 34.416 32.600 -0.125 0.000 1.710 3 M HN 0.209 nan 8.290 nan 0.000 0.457 4 K N 1.414 121.648 120.400 -0.276 0.000 2.136 4 K HA 0.375 4.691 4.320 -0.005 0.000 0.237 4 K C -0.932 175.554 176.600 -0.189 0.000 1.048 4 K CA 0.031 56.159 56.287 -0.265 0.000 0.880 4 K CB 0.361 32.582 32.500 -0.465 0.000 1.105 4 K HN 0.490 nan 8.250 nan 0.000 0.507 5 N N -0.271 118.438 118.700 0.015 0.000 2.397 5 N HA 0.380 5.117 4.740 -0.005 0.000 0.291 5 N C -2.092 173.598 175.510 0.299 0.000 1.065 5 N CA -0.622 52.516 53.050 0.146 0.000 0.884 5 N CB 1.140 39.670 38.487 0.071 0.000 1.551 5 N HN 0.281 nan 8.380 nan 0.000 0.487 6 L N 1.453 122.869 121.223 0.322 0.000 2.346 6 L HA 0.592 4.928 4.340 -0.005 0.000 0.276 6 L C -0.553 176.361 176.870 0.074 0.000 1.006 6 L CA -0.610 54.315 54.840 0.142 0.000 0.817 6 L CB 1.407 43.348 42.059 -0.196 0.000 1.272 6 L HN 0.414 nan 8.230 nan 0.000 0.421 7 K N 5.489 125.937 120.400 0.080 0.000 2.276 7 K HA 0.525 4.842 4.320 -0.005 0.000 0.285 7 K C -1.225 175.434 176.600 0.099 0.000 1.062 7 K CA -0.278 56.077 56.287 0.113 0.000 0.918 7 K CB 0.412 32.991 32.500 0.133 0.000 1.055 7 K HN 0.708 nan 8.250 nan 0.000 0.477 8 I N 3.293 123.926 120.570 0.106 0.000 2.569 8 I HA 0.230 4.397 4.170 -0.005 0.000 0.296 8 I C -0.338 175.775 176.117 -0.006 0.000 1.028 8 I CA -0.866 60.455 61.300 0.036 0.000 1.082 8 I CB 2.024 40.016 38.000 -0.013 0.000 1.264 8 I HN 0.673 nan 8.210 nan 0.000 0.429 9 E N 5.575 125.669 120.200 -0.175 0.000 2.166 9 E HA 0.601 4.948 4.350 -0.005 0.000 0.275 9 E C -1.818 174.605 176.600 -0.295 0.000 0.941 9 E CA -0.558 55.536 56.400 -0.510 0.000 0.784 9 E CB 1.992 31.230 29.700 -0.771 0.000 1.115 9 E HN 0.357 nan 8.360 nan 0.000 0.399 10 V N 4.567 124.342 119.914 -0.231 0.000 2.577 10 V HA 0.195 4.311 4.120 -0.005 0.000 0.303 10 V C -0.316 175.731 176.094 -0.078 0.000 1.042 10 V CA -0.954 61.284 62.300 -0.103 0.000 0.872 10 V CB 1.916 33.720 31.823 -0.031 0.000 0.998 10 V HN 0.578 nan 8.190 nan 0.000 0.423 11 V N 6.175 126.044 119.914 -0.074 0.000 2.326 11 V HA 0.289 4.406 4.120 -0.005 0.000 0.249 11 V C 0.663 176.725 176.094 -0.052 0.000 1.114 11 V CA -0.472 61.794 62.300 -0.057 0.000 1.028 11 V CB -0.210 31.588 31.823 -0.041 0.000 1.170 11 V HN 0.691 nan 8.190 nan 0.000 0.494 12 R N 2.888 123.328 120.500 -0.100 0.000 2.637 12 R HA 0.470 4.807 4.340 -0.005 0.000 0.269 12 R C -0.712 175.496 176.300 -0.153 0.000 1.089 12 R CA -0.534 55.497 56.100 -0.114 0.000 1.177 12 R CB 0.797 31.038 30.300 -0.098 0.000 1.091 12 R HN 0.640 nan 8.270 nan 0.000 0.540 13 Y N 0.692 120.881 120.300 -0.185 0.000 2.282 13 Y HA 0.174 4.720 4.550 -0.005 0.000 0.317 13 Y C -1.646 174.229 175.900 -0.041 0.000 1.236 13 Y CA -0.856 57.166 58.100 -0.131 0.000 1.134 13 Y CB 1.133 39.542 38.460 -0.084 0.000 1.267 13 Y HN 0.561 nan 8.280 nan 0.000 0.410 14 N N 8.556 126.800 118.700 -0.761 0.000 2.479 14 N HA 0.404 5.141 4.740 -0.005 0.000 0.261 14 N C -2.267 172.746 175.510 -0.827 0.000 0.979 14 N CA -2.525 50.157 53.050 -0.613 0.000 0.930 14 N CB 2.355 40.700 38.487 -0.237 0.000 1.172 14 N HN 0.449 nan 8.380 nan 0.000 0.499 15 P HA -0.061 nan 4.420 nan 0.000 0.231 15 P C 0.180 177.400 177.300 -0.134 0.000 1.158 15 P CA 1.096 63.990 63.100 -0.342 0.000 0.763 15 P CB 0.577 32.238 31.700 -0.065 0.000 0.805 16 E N -1.125 118.989 120.200 -0.144 0.000 2.460 16 E HA 0.073 4.419 4.350 -0.005 0.000 0.200 16 E C 1.369 177.940 176.600 -0.049 0.000 1.011 16 E CA 0.117 56.477 56.400 -0.066 0.000 0.912 16 E CB 0.579 30.247 29.700 -0.054 0.000 0.953 16 E HN 0.136 nan 8.360 nan 0.000 0.494 17 V N 0.330 120.202 119.914 -0.070 0.000 3.161 17 V HA 0.015 4.132 4.120 -0.005 0.000 0.221 17 V C -0.002 176.097 176.094 0.009 0.000 1.296 17 V CA 0.130 62.417 62.300 -0.022 0.000 1.306 17 V CB 0.393 32.210 31.823 -0.010 0.000 1.171 17 V HN 0.030 nan 8.190 nan 0.000 0.513 18 D N 0.775 121.172 120.400 -0.005 0.000 2.372 18 D HA 0.201 4.838 4.640 -0.005 0.000 0.243 18 D C 0.954 177.355 176.300 0.168 0.000 1.121 18 D CA 0.692 54.759 54.000 0.112 0.000 0.898 18 D CB 1.746 42.651 40.800 0.175 0.000 1.202 18 D HN 0.193 nan 8.370 nan 0.000 0.428 19 T N -1.029 113.648 114.554 0.205 0.000 3.040 19 T HA 0.393 4.740 4.350 -0.005 0.000 0.252 19 T C 0.073 174.909 174.700 0.227 0.000 1.064 19 T CA 0.594 62.806 62.100 0.186 0.000 1.110 19 T CB 0.183 69.122 68.868 0.118 0.000 0.921 19 T HN 0.516 nan 8.240 nan 0.000 0.480 20 A N 1.115 124.091 122.820 0.259 0.000 2.589 20 A HA 0.706 5.022 4.320 -0.005 0.000 0.296 20 A C -3.042 174.686 177.584 0.241 0.000 1.062 20 A CA -1.421 50.713 52.037 0.161 0.000 0.686 20 A CB 0.758 19.808 19.000 0.084 0.000 1.282 20 A HN 0.164 nan 8.150 nan 0.000 0.404 21 P HA 0.359 nan 4.420 nan 0.000 0.269 21 P C -0.953 176.407 177.300 0.100 0.000 1.211 21 P CA 0.866 64.017 63.100 0.084 0.000 0.781 21 P CB 0.153 31.827 31.700 -0.044 0.000 0.877 22 H N -2.615 116.531 119.070 0.127 0.000 3.038 22 H HA 0.574 5.127 4.556 -0.005 0.000 0.362 22 H C -0.953 174.432 175.328 0.094 0.000 1.167 22 H CA -0.932 55.177 56.048 0.102 0.000 1.197 22 H CB 0.246 30.069 29.762 0.103 0.000 1.840 22 H HN 0.059 nan 8.280 nan 0.000 0.540 23 S N 0.859 116.703 115.700 0.241 0.000 2.579 23 S HA 0.663 5.130 4.470 -0.005 0.000 0.275 23 S C 0.063 174.807 174.600 0.239 0.000 1.345 23 S CA 0.185 58.469 58.200 0.141 0.000 1.031 23 S CB 0.629 63.898 63.200 0.115 0.000 0.892 23 S HN 0.937 nan 8.310 nan 0.000 0.529 24 A N 1.526 124.347 122.820 0.001 0.000 2.498 24 A HA 0.833 5.149 4.320 -0.005 0.000 0.298 24 A C -1.600 175.815 177.584 -0.282 0.000 1.075 24 A CA -0.671 51.416 52.037 0.083 0.000 0.714 24 A CB 0.868 20.010 19.000 0.237 0.000 1.299 24 A HN 0.565 nan 8.150 nan 0.000 0.407 25 F N 0.563 120.332 119.950 -0.302 0.000 2.539 25 F HA 0.645 5.169 4.527 -0.005 0.000 0.318 25 F C -0.970 174.502 175.800 -0.548 0.000 1.135 25 F CA -0.505 57.347 58.000 -0.247 0.000 0.915 25 F CB 1.711 40.642 39.000 -0.114 0.000 1.176 25 F HN 0.467 nan 8.300 nan 0.000 0.440 26 Y N 0.735 121.123 120.300 0.146 0.000 2.446 26 Y HA 0.486 5.033 4.550 -0.005 0.000 0.345 26 Y C -0.011 175.956 175.900 0.113 0.000 0.984 26 Y CA -1.286 56.887 58.100 0.122 0.000 1.058 26 Y CB 1.506 40.019 38.460 0.089 0.000 1.220 26 Y HN 0.374 nan 8.280 nan 0.000 0.455 27 E N 2.508 122.853 120.200 0.241 0.000 2.130 27 E HA 0.431 4.778 4.350 -0.005 0.000 0.284 27 E C -1.169 175.524 176.600 0.154 0.000 1.018 27 E CA -0.334 56.166 56.400 0.168 0.000 0.817 27 E CB 1.747 31.527 29.700 0.134 0.000 1.078 27 E HN 0.364 nan 8.360 nan 0.000 0.396 28 V N 5.760 125.714 119.914 0.068 0.000 2.588 28 V HA 0.310 4.427 4.120 -0.005 0.000 0.304 28 V C -2.301 173.756 176.094 -0.063 0.000 1.042 28 V CA -2.176 60.063 62.300 -0.102 0.000 0.877 28 V CB 2.129 33.893 31.823 -0.098 0.000 0.996 28 V HN 0.458 nan 8.190 nan 0.000 0.425 29 P HA 0.427 nan 4.420 nan 0.000 0.274 29 P C -1.442 175.885 177.300 0.045 0.000 1.237 29 P CA 0.051 63.091 63.100 -0.101 0.000 0.793 29 P CB 0.356 31.922 31.700 -0.223 0.000 0.977 30 Y N -1.268 118.969 120.300 -0.105 0.000 2.774 30 Y HA 0.648 5.194 4.550 -0.005 0.000 0.346 30 Y C -1.823 174.065 175.900 -0.019 0.000 1.222 30 Y CA -1.095 56.971 58.100 -0.058 0.000 1.088 30 Y CB 0.666 39.104 38.460 -0.036 0.000 1.354 30 Y HN 0.433 nan 8.280 nan 0.000 0.455 31 D N 0.380 120.810 120.400 0.051 0.000 2.812 31 D HA 0.493 5.130 4.640 -0.005 0.000 0.318 31 D C 0.281 176.669 176.300 0.147 0.000 1.234 31 D CA -0.330 53.651 54.000 -0.032 0.000 0.989 31 D CB 1.038 41.807 40.800 -0.052 0.000 1.442 31 D HN 1.008 nan 8.370 nan 0.000 0.537 32 A N -0.823 122.039 122.820 0.070 0.000 2.172 32 A HA 0.041 4.358 4.320 -0.005 0.000 0.216 32 A C 1.602 179.211 177.584 0.041 0.000 1.154 32 A CA 2.201 54.277 52.037 0.065 0.000 0.701 32 A CB -1.043 17.963 19.000 0.010 0.000 0.789 32 A HN 0.687 nan 8.150 nan 0.000 0.465 33 T N -4.637 109.956 114.554 0.065 0.000 3.023 33 T HA 0.149 4.496 4.350 -0.005 0.000 0.253 33 T C 0.562 175.368 174.700 0.177 0.000 1.038 33 T CA 0.434 62.574 62.100 0.066 0.000 0.962 33 T CB -0.239 68.654 68.868 0.043 0.000 1.018 33 T HN 0.108 nan 8.240 nan 0.000 0.521 34 T N 3.845 118.526 114.554 0.212 0.000 2.761 34 T HA 0.478 4.824 4.350 -0.005 0.000 0.296 34 T C 0.372 175.260 174.700 0.313 0.000 0.934 34 T CA -0.349 61.886 62.100 0.224 0.000 1.091 34 T CB 0.896 69.877 68.868 0.188 0.000 0.896 34 T HN 0.606 nan 8.240 nan 0.000 0.515 35 S N 3.298 119.108 115.700 0.183 0.000 2.690 35 S HA 0.411 4.878 4.470 -0.005 0.000 0.291 35 S C 1.150 175.619 174.600 -0.219 0.000 1.138 35 S CA -0.970 57.145 58.200 -0.141 0.000 1.013 35 S CB 0.961 64.006 63.200 -0.258 0.000 1.053 35 S HN 0.445 nan 8.310 nan 0.000 0.539 36 L N 1.325 122.328 121.223 -0.366 0.000 2.093 36 L HA 0.121 4.458 4.340 -0.005 0.000 0.208 36 L C 1.958 178.640 176.870 -0.314 0.000 1.085 36 L CA 1.602 56.250 54.840 -0.320 0.000 0.755 36 L CB -1.213 40.626 42.059 -0.367 0.000 0.904 36 L HN 0.820 nan 8.230 nan 0.000 0.435 37 L N -0.593 120.448 121.223 -0.303 0.000 2.201 37 L HA -0.136 4.201 4.340 -0.005 0.000 0.212 37 L C 1.913 178.606 176.870 -0.295 0.000 1.105 37 L CA 1.688 56.340 54.840 -0.314 0.000 0.775 37 L CB -0.913 41.032 42.059 -0.190 0.000 0.913 37 L HN 0.324 nan 8.230 nan 0.000 0.440 38 D N -0.375 119.906 120.400 -0.198 0.000 2.194 38 D HA -0.023 4.614 4.640 -0.005 0.000 0.204 38 D C 2.126 178.366 176.300 -0.100 0.000 0.964 38 D CA 1.187 55.111 54.000 -0.126 0.000 0.846 38 D CB 0.167 40.940 40.800 -0.044 0.000 0.962 38 D HN 0.485 nan 8.370 nan 0.000 0.490 39 A N 0.864 123.604 122.820 -0.134 0.000 1.969 39 A HA -0.063 4.253 4.320 -0.005 0.000 0.218 39 A C 2.346 179.859 177.584 -0.119 0.000 1.169 39 A CA 0.648 52.622 52.037 -0.104 0.000 0.635 39 A CB -0.553 18.356 19.000 -0.152 0.000 0.810 39 A HN 0.155 nan 8.150 nan 0.000 0.445 40 L N -0.829 120.234 121.223 -0.265 0.000 2.056 40 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 40 L C 2.868 179.626 176.870 -0.186 0.000 1.078 40 L CA 1.020 55.640 54.840 -0.367 0.000 0.749 40 L CB -1.021 40.518 42.059 -0.866 0.000 0.901 40 L HN 0.469 nan 8.230 nan 0.000 0.433 41 G N -0.582 108.113 108.800 -0.175 0.000 2.491 41 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.218 41 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.218 41 G C 1.447 176.319 174.900 -0.047 0.000 1.180 41 G CA 1.113 46.147 45.100 -0.110 0.000 0.774 41 G HN 0.316 nan 8.290 nan 0.000 0.562 42 Y N 1.520 121.757 120.300 -0.106 0.000 2.014 42 Y HA -0.279 4.268 4.550 -0.005 0.000 0.272 42 Y C 2.733 178.598 175.900 -0.058 0.000 1.164 42 Y CA 2.099 60.161 58.100 -0.063 0.000 1.114 42 Y CB -0.444 37.989 38.460 -0.044 0.000 0.961 42 Y HN 0.221 nan 8.280 nan 0.000 0.489 43 I N 0.337 120.915 120.570 0.012 0.000 2.087 43 I HA -0.422 3.744 4.170 -0.005 0.000 0.240 43 I C 2.582 178.598 176.117 -0.169 0.000 1.054 43 I CA 2.245 63.481 61.300 -0.107 0.000 1.311 43 I CB -0.694 37.171 38.000 -0.225 0.000 1.024 43 I HN 0.226 nan 8.210 nan 0.000 0.402 44 K N 0.918 121.246 120.400 -0.121 0.000 2.074 44 K HA -0.256 4.061 4.320 -0.005 0.000 0.209 44 K C 1.675 178.209 176.600 -0.110 0.000 1.048 44 K CA 2.163 58.399 56.287 -0.086 0.000 0.926 44 K CB -0.092 32.388 32.500 -0.033 0.000 0.713 44 K HN 0.268 nan 8.250 nan 0.000 0.444 45 D N -0.038 120.270 120.400 -0.153 0.000 2.219 45 D HA -0.085 4.551 4.640 -0.005 0.000 0.205 45 D C 1.028 177.204 176.300 -0.206 0.000 0.970 45 D CA 0.923 54.823 54.000 -0.166 0.000 0.851 45 D CB 0.078 40.772 40.800 -0.178 0.000 0.943 45 D HN 0.361 nan 8.370 nan 0.000 0.488 46 N N -1.039 117.482 118.700 -0.298 0.000 2.166 46 N HA 0.135 4.872 4.740 -0.005 0.000 0.222 46 N C 1.467 176.907 175.510 -0.117 0.000 1.282 46 N CA 0.053 52.954 53.050 -0.248 0.000 0.890 46 N CB 1.335 39.564 38.487 -0.430 0.000 1.114 46 N HN 0.165 nan 8.380 nan 0.000 0.494 47 L N -0.304 120.876 121.223 -0.071 0.000 2.577 47 L HA 0.518 4.855 4.340 -0.005 0.000 0.225 47 L C 0.284 177.227 176.870 0.122 0.000 1.053 47 L CA 0.152 55.043 54.840 0.085 0.000 0.866 47 L CB 0.494 42.703 42.059 0.250 0.000 1.132 47 L HN -0.055 nan 8.230 nan 0.000 0.486 48 A N -0.257 122.591 122.820 0.047 0.000 2.771 48 A HA 0.477 4.794 4.320 -0.005 0.000 0.301 48 A C -2.357 175.224 177.584 -0.005 0.000 1.194 48 A CA -0.488 51.584 52.037 0.059 0.000 0.837 48 A CB 0.261 19.351 19.000 0.148 0.000 1.438 48 A HN -0.121 nan 8.150 nan 0.000 0.436 49 P HA -0.136 nan 4.420 nan 0.000 0.229 49 P C 0.678 177.965 177.300 -0.022 0.000 1.150 49 P CA 1.594 64.679 63.100 -0.025 0.000 0.765 49 P CB 0.187 31.874 31.700 -0.021 0.000 0.783 50 D N -1.750 118.646 120.400 -0.007 0.000 2.349 50 D HA -0.003 4.634 4.640 -0.005 0.000 0.214 50 D C 0.488 176.780 176.300 -0.012 0.000 1.063 50 D CA -0.183 53.811 54.000 -0.009 0.000 0.847 50 D CB -0.449 40.355 40.800 0.005 0.000 0.933 50 D HN 0.096 nan 8.370 nan 0.000 0.513 51 L N 1.727 122.941 121.223 -0.015 0.000 2.433 51 L HA 0.246 4.583 4.340 -0.005 0.000 0.275 51 L C -0.577 176.297 176.870 0.007 0.000 1.128 51 L CA 0.006 54.848 54.840 0.003 0.000 0.875 51 L CB 0.832 42.878 42.059 -0.021 0.000 1.171 51 L HN -0.186 nan 8.230 nan 0.000 0.463 52 S N 5.202 120.912 115.700 0.018 0.000 2.509 52 S HA 0.833 5.300 4.470 -0.005 0.000 0.297 52 S C -1.240 173.404 174.600 0.074 0.000 1.118 52 S CA -0.332 57.840 58.200 -0.047 0.000 1.074 52 S CB 1.342 64.518 63.200 -0.040 0.000 1.038 52 S HN 0.620 nan 8.310 nan 0.000 0.498 53 Y N -0.977 119.343 120.300 0.032 0.000 2.662 53 Y HA 0.583 5.131 4.550 -0.004 0.000 0.334 53 Y C -1.198 174.789 175.900 0.146 0.000 1.185 53 Y CA -1.422 56.707 58.100 0.048 0.000 1.074 53 Y CB 0.653 39.117 38.460 0.006 0.000 1.330 53 Y HN 0.460 nan 8.280 nan 0.000 0.458 54 R N 2.552 123.223 120.500 0.286 0.000 2.404 54 R HA 0.561 4.898 4.340 -0.005 0.000 0.291 54 R C -1.089 175.456 176.300 0.408 0.000 1.025 54 R CA -0.309 55.908 56.100 0.196 0.000 0.991 54 R CB 1.360 31.686 30.300 0.043 0.000 1.053 54 R HN 0.929 nan 8.270 nan 0.000 0.479 55 W N -0.494 120.841 121.300 0.059 0.000 2.900 55 W HA 0.292 4.950 4.660 -0.004 0.000 0.382 55 W C -0.943 175.590 176.519 0.024 0.000 1.108 55 W CA -0.438 56.950 57.345 0.071 0.000 1.132 55 W CB 0.471 30.037 29.460 0.177 0.000 1.474 55 W HN 0.633 nan 8.180 nan 0.000 0.566 56 S N -0.579 114.971 115.700 -0.250 0.000 6.975 56 S HA -0.146 4.321 4.470 -0.005 0.000 0.064 56 S C 1.609 176.149 174.600 -0.101 0.000 1.373 56 S CA 2.087 59.937 58.200 -0.584 0.000 1.206 56 S CB -1.262 61.671 63.200 -0.444 0.000 1.504 56 S HN 1.387 nan 8.310 nan 0.000 0.539 57 C N 3.883 123.175 119.300 -0.014 0.000 2.391 57 C HA 0.243 4.699 4.460 -0.005 0.000 0.276 57 C C 1.843 176.905 174.990 0.120 0.000 1.217 57 C CA 1.917 60.960 59.018 0.041 0.000 1.766 57 C CB -2.048 25.713 27.740 0.035 0.000 2.046 57 C HN 0.891 nan 8.230 nan 0.000 0.475 58 R N -0.080 120.535 120.500 0.191 0.000 3.989 58 R HA -0.215 4.122 4.340 -0.005 0.000 0.377 58 R C 0.561 176.936 176.300 0.126 0.000 1.158 58 R CA 1.595 57.815 56.100 0.200 0.000 1.035 58 R CB -1.948 28.489 30.300 0.228 0.000 1.557 58 R HN 0.901 nan 8.270 nan 0.000 0.551 59 M N -3.772 115.888 119.600 0.100 0.000 3.039 59 M HA 0.479 4.956 4.480 -0.005 0.000 0.442 59 M C 0.420 176.763 176.300 0.072 0.000 1.408 59 M CA 0.254 55.606 55.300 0.086 0.000 0.804 59 M CB 1.494 34.139 32.600 0.076 0.000 1.471 59 M HN 0.101 nan 8.290 nan 0.000 0.516 60 A N 1.123 123.981 122.820 0.063 0.000 2.822 60 A HA -0.187 4.130 4.320 -0.005 0.000 0.287 60 A C 0.696 178.305 177.584 0.040 0.000 1.479 60 A CA 1.459 53.524 52.037 0.048 0.000 0.779 60 A CB -1.841 17.193 19.000 0.057 0.000 1.022 60 A HN 0.704 nan 8.150 nan 0.000 0.532 61 I N -1.744 118.848 120.570 0.036 0.000 4.592 61 I HA 0.081 4.247 4.170 -0.005 0.000 0.329 61 I C 1.966 178.093 176.117 0.016 0.000 1.309 61 I CA 0.829 62.146 61.300 0.028 0.000 1.243 61 I CB 0.394 38.413 38.000 0.031 0.000 1.241 61 I HN 0.928 nan 8.210 nan 0.000 0.434 62 C N 0.574 119.880 119.300 0.009 0.000 2.475 62 C HA 0.479 4.936 4.460 -0.005 0.000 0.279 62 C C 1.928 176.907 174.990 -0.018 0.000 1.322 62 C CA 0.392 59.404 59.018 -0.011 0.000 1.734 62 C CB -1.118 26.605 27.740 -0.028 0.000 2.005 62 C HN 0.761 nan 8.230 nan 0.000 0.495 63 G N 1.158 109.950 108.800 -0.013 0.000 2.221 63 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.265 63 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.265 63 G C 0.638 175.500 174.900 -0.063 0.000 1.041 63 G CA 0.964 46.044 45.100 -0.033 0.000 0.807 63 G HN 1.394 nan 8.290 nan 0.000 0.502 64 S N -2.626 113.049 115.700 -0.041 0.000 2.523 64 S HA 0.171 4.637 4.470 -0.005 0.000 0.217 64 S C 1.906 176.504 174.600 -0.004 0.000 0.996 64 S CA 0.927 59.097 58.200 -0.051 0.000 0.921 64 S CB 0.295 63.461 63.200 -0.055 0.000 0.829 64 S HN 0.551 nan 8.310 nan 0.000 0.495 65 C N 2.743 122.051 119.300 0.014 0.000 2.472 65 C HA 0.309 4.766 4.460 -0.005 0.000 0.278 65 C C 1.854 176.836 174.990 -0.014 0.000 1.447 65 C CA -0.232 58.802 59.018 0.027 0.000 1.773 65 C CB -1.825 25.921 27.740 0.010 0.000 1.793 65 C HN 0.751 nan 8.230 nan 0.000 0.544 66 G N 2.053 110.832 108.800 -0.035 0.000 2.093 66 G HA2 0.241 4.198 3.960 -0.005 0.000 0.257 66 G HA3 0.241 4.198 3.960 -0.005 0.000 0.257 66 G C -0.395 174.494 174.900 -0.018 0.000 1.004 66 G CA 0.818 45.896 45.100 -0.035 0.000 0.949 66 G HN 0.719 nan 8.290 nan 0.000 0.400 67 M N 1.929 121.520 119.600 -0.014 0.000 2.833 67 M HA 0.622 5.099 4.480 -0.005 0.000 0.270 67 M C -1.082 175.212 176.300 -0.011 0.000 1.209 67 M CA -1.233 54.059 55.300 -0.014 0.000 0.826 67 M CB 1.602 34.171 32.600 -0.052 0.000 1.657 67 M HN 0.160 nan 8.290 nan 0.000 0.492 68 M N 2.275 121.870 119.600 -0.008 0.000 2.209 68 M HA 0.579 5.056 4.480 -0.005 0.000 0.355 68 M C -1.160 175.113 176.300 -0.045 0.000 1.171 68 M CA -0.709 54.590 55.300 -0.002 0.000 1.069 68 M CB 1.135 33.748 32.600 0.022 0.000 1.622 68 M HN 0.602 nan 8.290 nan 0.000 0.459 69 V N 4.853 124.744 119.914 -0.038 0.000 2.380 69 V HA 0.268 4.385 4.120 -0.005 0.000 0.286 69 V C -0.290 175.813 176.094 0.015 0.000 1.015 69 V CA -0.582 61.666 62.300 -0.087 0.000 0.834 69 V CB 1.129 32.838 31.823 -0.191 0.000 1.009 69 V HN 0.997 nan 8.190 nan 0.000 0.428 70 N N 4.635 123.348 118.700 0.021 0.000 2.727 70 N HA -0.204 4.532 4.740 -0.005 0.000 0.249 70 N C 0.499 176.054 175.510 0.076 0.000 1.048 70 N CA 1.035 54.132 53.050 0.078 0.000 0.714 70 N CB -1.251 37.339 38.487 0.172 0.000 0.959 70 N HN 0.828 nan 8.380 nan 0.000 0.544 71 N N -3.345 115.388 118.700 0.055 0.000 2.782 71 N HA -0.185 4.552 4.740 -0.005 0.000 0.251 71 N C -1.101 174.468 175.510 0.097 0.000 1.101 71 N CA 1.338 54.426 53.050 0.064 0.000 0.764 71 N CB -1.110 37.407 38.487 0.051 0.000 1.122 71 N HN 0.289 nan 8.380 nan 0.000 0.561 72 V N 0.545 120.520 119.914 0.102 0.000 2.531 72 V HA 0.424 4.541 4.120 -0.005 0.000 0.301 72 V C -2.096 174.053 176.094 0.092 0.000 1.034 72 V CA -1.546 60.833 62.300 0.132 0.000 0.865 72 V CB 2.163 34.070 31.823 0.140 0.000 0.995 72 V HN -0.107 nan 8.190 nan 0.000 0.424 73 P HA 0.320 nan 4.420 nan 0.000 0.270 73 P C -0.780 176.535 177.300 0.025 0.000 1.242 73 P CA 0.096 63.236 63.100 0.066 0.000 0.768 73 P CB 0.635 32.383 31.700 0.080 0.000 0.820 74 K N 2.414 122.815 120.400 0.002 0.000 2.469 74 K HA 0.586 4.903 4.320 -0.005 0.000 0.268 74 K C -0.593 175.980 176.600 -0.044 0.000 1.027 74 K CA -1.058 55.216 56.287 -0.021 0.000 0.893 74 K CB 1.623 34.109 32.500 -0.024 0.000 1.460 74 K HN 0.268 nan 8.250 nan 0.000 0.449 75 L N 1.706 122.896 121.223 -0.056 0.000 2.282 75 L HA 0.325 4.662 4.340 -0.005 0.000 0.288 75 L C 1.106 177.903 176.870 -0.122 0.000 1.033 75 L CA -0.418 54.383 54.840 -0.065 0.000 0.807 75 L CB 1.512 43.547 42.059 -0.040 0.000 1.209 75 L HN 0.924 nan 8.230 nan 0.000 0.423 76 A N 2.677 125.412 122.820 -0.142 0.000 1.883 76 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 76 A C 2.307 179.731 177.584 -0.267 0.000 1.186 76 A CA 2.015 53.917 52.037 -0.225 0.000 0.624 76 A CB -0.916 17.940 19.000 -0.240 0.000 0.822 76 A HN 1.021 nan 8.150 nan 0.000 0.444 77 C N -1.177 118.022 119.300 -0.168 0.000 2.403 77 C HA -0.007 4.449 4.460 -0.005 0.000 0.282 77 C C 2.110 176.955 174.990 -0.242 0.000 1.297 77 C CA 1.402 60.329 59.018 -0.151 0.000 1.785 77 C CB -1.263 26.473 27.740 -0.006 0.000 1.963 77 C HN 0.554 nan 8.230 nan 0.000 0.507 78 K N 0.866 121.137 120.400 -0.215 0.000 2.437 78 K HA 0.168 4.485 4.320 -0.005 0.000 0.205 78 K C -0.410 175.996 176.600 -0.323 0.000 1.026 78 K CA 0.021 56.230 56.287 -0.130 0.000 1.153 78 K CB 0.194 32.718 32.500 0.039 0.000 0.863 78 K HN 0.473 nan 8.250 nan 0.000 0.502 79 T N 0.765 114.921 114.554 -0.664 0.000 2.779 79 T HA 0.431 4.778 4.350 -0.005 0.000 0.280 79 T C -0.989 173.170 174.700 -0.902 0.000 0.987 79 T CA -0.381 61.410 62.100 -0.516 0.000 0.966 79 T CB 0.571 69.239 68.868 -0.332 0.000 0.933 79 T HN -0.060 nan 8.240 nan 0.000 0.442 80 F N 1.933 121.927 119.950 0.074 0.000 2.495 80 F HA 0.441 4.965 4.527 -0.005 0.000 0.327 80 F C 1.290 177.161 175.800 0.119 0.000 1.103 80 F CA -1.270 56.771 58.000 0.068 0.000 0.949 80 F CB 1.139 40.187 39.000 0.079 0.000 1.142 80 F HN 0.356 nan 8.300 nan 0.000 0.457 81 L N 1.878 123.182 121.223 0.135 0.000 2.191 81 L HA -0.152 4.185 4.340 -0.005 0.000 0.212 81 L C 2.427 179.332 176.870 0.058 0.000 1.103 81 L CA 1.099 55.934 54.840 -0.008 0.000 0.769 81 L CB -0.633 41.226 42.059 -0.334 0.000 0.908 81 L HN 0.687 nan 8.230 nan 0.000 0.438 82 R N -0.085 120.539 120.500 0.206 0.000 2.211 82 R HA -0.158 4.179 4.340 -0.005 0.000 0.240 82 R C 0.804 177.183 176.300 0.132 0.000 1.144 82 R CA 1.591 57.820 56.100 0.215 0.000 0.992 82 R CB -0.526 29.895 30.300 0.201 0.000 0.869 82 R HN 0.371 nan 8.270 nan 0.000 0.462 83 D N -0.448 120.042 120.400 0.149 0.000 2.349 83 D HA -0.010 4.627 4.640 -0.005 0.000 0.214 83 D C -0.094 176.004 176.300 -0.338 0.000 1.063 83 D CA 0.566 54.519 54.000 -0.077 0.000 0.847 83 D CB 0.290 41.017 40.800 -0.121 0.000 0.933 83 D HN 0.361 nan 8.370 nan 0.000 0.513 84 Y N 0.484 120.765 120.300 -0.031 0.000 2.699 84 Y HA 0.090 4.637 4.550 -0.005 0.000 0.282 84 Y C 1.752 177.611 175.900 -0.068 0.000 1.058 84 Y CA -0.436 57.634 58.100 -0.049 0.000 1.194 84 Y CB 0.139 38.557 38.460 -0.071 0.000 1.193 84 Y HN -0.142 nan 8.280 nan 0.000 0.562 85 T N -4.170 110.411 114.554 0.045 0.000 3.051 85 T HA -0.118 4.228 4.350 -0.005 0.000 0.269 85 T C 0.740 175.470 174.700 0.051 0.000 1.127 85 T CA 1.340 63.465 62.100 0.041 0.000 1.107 85 T CB -0.010 68.903 68.868 0.075 0.000 0.898 85 T HN 0.151 nan 8.240 nan 0.000 0.517 86 D N 1.601 122.028 120.400 0.046 0.000 2.491 86 D HA 0.426 5.063 4.640 -0.005 0.000 0.228 86 D C 0.809 177.150 176.300 0.069 0.000 1.183 86 D CA 0.346 54.375 54.000 0.047 0.000 0.827 86 D CB 0.246 41.061 40.800 0.025 0.000 0.989 86 D HN 0.704 nan 8.370 nan 0.000 0.494 87 G N 1.193 110.047 108.800 0.090 0.000 2.764 87 G HA2 0.036 3.993 3.960 -0.005 0.000 0.678 87 G HA3 0.036 3.993 3.960 -0.005 0.000 0.678 87 G C -1.057 173.926 174.900 0.138 0.000 1.341 87 G CA -0.896 44.265 45.100 0.102 0.000 0.836 87 G HN 0.088 nan 8.290 nan 0.000 0.632 88 M N 2.060 121.703 119.600 0.073 0.000 2.206 88 M HA 0.603 5.080 4.480 -0.005 0.000 0.272 88 M C -1.071 175.190 176.300 -0.064 0.000 1.012 88 M CA -0.828 54.472 55.300 -0.001 0.000 0.986 88 M CB 1.474 34.007 32.600 -0.113 0.000 1.740 88 M HN 0.532 nan 8.290 nan 0.000 0.472 89 K N 3.990 124.354 120.400 -0.061 0.000 2.244 89 K HA 0.732 5.049 4.320 -0.005 0.000 0.260 89 K C -1.837 174.697 176.600 -0.110 0.000 0.951 89 K CA -0.633 55.604 56.287 -0.084 0.000 0.826 89 K CB 1.870 34.349 32.500 -0.034 0.000 1.108 89 K HN 0.588 nan 8.250 nan 0.000 0.433 90 V N 4.563 124.400 119.914 -0.128 0.000 2.407 90 V HA 0.320 4.437 4.120 -0.005 0.000 0.291 90 V C -0.731 175.310 176.094 -0.089 0.000 1.018 90 V CA -0.720 61.504 62.300 -0.127 0.000 0.842 90 V CB 1.483 33.204 31.823 -0.171 0.000 0.996 90 V HN 0.842 nan 8.190 nan 0.000 0.426 91 E N 2.544 122.710 120.200 -0.056 0.000 2.320 91 E HA 0.786 5.132 4.350 -0.005 0.000 0.264 91 E C -0.340 176.256 176.600 -0.008 0.000 0.923 91 E CA -1.081 55.301 56.400 -0.029 0.000 0.796 91 E CB 2.196 31.887 29.700 -0.014 0.000 1.262 91 E HN 0.728 nan 8.360 nan 0.000 0.428 92 A N 1.387 124.213 122.820 0.011 0.000 2.498 92 A HA 0.077 4.394 4.320 -0.005 0.000 0.239 92 A C 0.032 177.659 177.584 0.072 0.000 1.068 92 A CA -0.373 51.687 52.037 0.037 0.000 0.766 92 A CB -0.017 19.010 19.000 0.045 0.000 1.003 92 A HN 0.470 nan 8.150 nan 0.000 0.497 93 L N 2.147 123.431 121.223 0.101 0.000 2.747 93 L HA 0.131 4.468 4.340 -0.005 0.000 0.286 93 L C 1.082 178.107 176.870 0.259 0.000 1.216 93 L CA 0.992 55.946 54.840 0.190 0.000 0.930 93 L CB -1.010 41.199 42.059 0.250 0.000 1.216 93 L HN 0.892 nan 8.230 nan 0.000 0.486 94 A N 5.557 128.488 122.820 0.185 0.000 2.567 94 A HA 0.155 4.472 4.320 -0.005 0.000 0.240 94 A C 1.081 178.726 177.584 0.102 0.000 1.053 94 A CA 0.518 52.633 52.037 0.130 0.000 0.755 94 A CB -0.346 18.722 19.000 0.113 0.000 0.978 94 A HN 0.955 nan 8.150 nan 0.000 0.507 95 N N -0.821 117.895 118.700 0.027 0.000 2.818 95 N HA -0.151 4.585 4.740 -0.005 0.000 0.250 95 N C -1.009 174.366 175.510 -0.226 0.000 1.108 95 N CA 1.531 54.521 53.050 -0.099 0.000 0.745 95 N CB -1.516 36.923 38.487 -0.079 0.000 1.104 95 N HN 0.524 nan 8.380 nan 0.000 0.557 96 F N 0.416 120.417 119.950 0.085 0.000 2.603 96 F HA 0.486 5.011 4.527 -0.004 0.000 0.317 96 F C -1.817 173.999 175.800 0.027 0.000 1.066 96 F CA -2.014 56.037 58.000 0.085 0.000 0.941 96 F CB 1.281 40.338 39.000 0.096 0.000 1.291 96 F HN -0.239 nan 8.300 nan 0.000 0.472 97 P HA 0.258 nan 4.420 nan 0.000 0.273 97 P C -0.286 177.063 177.300 0.082 0.000 1.428 97 P CA 0.148 63.320 63.100 0.121 0.000 0.995 97 P CB -0.092 31.678 31.700 0.117 0.000 1.286 98 I N 3.136 123.723 120.570 0.027 0.000 2.821 98 I HA -0.104 4.063 4.170 -0.005 0.000 0.294 98 I C 1.576 177.741 176.117 0.081 0.000 1.210 98 I CA 0.508 61.823 61.300 0.025 0.000 1.430 98 I CB 0.435 38.399 38.000 -0.060 0.000 1.356 98 I HN 0.330 nan 8.210 nan 0.000 0.563 99 E N 4.762 125.038 120.200 0.126 0.000 2.127 99 E HA 0.043 4.390 4.350 -0.005 0.000 0.191 99 E C 0.399 177.137 176.600 0.230 0.000 0.964 99 E CA 0.568 57.063 56.400 0.158 0.000 0.832 99 E CB 0.327 30.074 29.700 0.078 0.000 0.790 99 E HN 0.530 nan 8.360 nan 0.000 0.465 100 R N 0.803 121.420 120.500 0.195 0.000 2.647 100 R HA 0.099 4.436 4.340 -0.005 0.000 0.260 100 R C -0.519 175.856 176.300 0.124 0.000 1.154 100 R CA 0.075 56.257 56.100 0.136 0.000 1.029 100 R CB 0.235 30.552 30.300 0.029 0.000 1.262 100 R HN -0.163 nan 8.270 nan 0.000 0.437 101 D N 2.307 122.786 120.400 0.131 0.000 3.945 101 D HA -0.327 4.310 4.640 -0.005 0.000 0.166 101 D C 0.613 176.967 176.300 0.090 0.000 0.775 101 D CA 2.422 56.477 54.000 0.093 0.000 0.954 101 D CB -0.391 40.443 40.800 0.056 0.000 0.433 101 D HN 0.568 nan 8.370 nan 0.000 0.385 102 L N 0.801 122.073 121.223 0.080 0.000 2.653 102 L HA 0.183 4.520 4.340 -0.005 0.000 0.231 102 L C 0.170 177.082 176.870 0.070 0.000 1.153 102 L CA -0.155 54.728 54.840 0.071 0.000 0.933 102 L CB 0.529 42.633 42.059 0.075 0.000 1.175 102 L HN -0.036 nan 8.230 nan 0.000 0.473 103 V N 0.557 120.508 119.914 0.062 0.000 2.370 103 V HA 0.340 4.457 4.120 -0.005 0.000 0.279 103 V C 0.028 176.126 176.094 0.006 0.000 1.029 103 V CA -0.493 61.822 62.300 0.025 0.000 0.870 103 V CB 2.455 34.288 31.823 0.016 0.000 0.984 103 V HN -0.057 nan 8.190 nan 0.000 0.451 104 V N 3.686 123.569 119.914 -0.052 0.000 2.919 104 V HA 0.526 4.642 4.120 -0.005 0.000 0.316 104 V C -0.254 175.757 176.094 -0.137 0.000 1.077 104 V CA -0.704 61.552 62.300 -0.072 0.000 0.977 104 V CB 2.165 33.937 31.823 -0.086 0.000 1.039 104 V HN 0.934 nan 8.190 nan 0.000 0.441 105 D N 5.052 125.408 120.400 -0.074 0.000 2.348 105 D HA 0.092 4.728 4.640 -0.005 0.000 0.259 105 D C 0.619 176.835 176.300 -0.140 0.000 1.296 105 D CA -0.149 53.821 54.000 -0.051 0.000 0.931 105 D CB 0.924 41.753 40.800 0.048 0.000 1.067 105 D HN 0.476 nan 8.370 nan 0.000 0.503 106 M N 2.891 122.381 119.600 -0.183 0.000 2.568 106 M HA -0.017 4.460 4.480 -0.005 0.000 0.226 106 M C 1.629 177.949 176.300 0.033 0.000 1.148 106 M CA 0.140 55.313 55.300 -0.211 0.000 1.007 106 M CB -0.621 31.832 32.600 -0.245 0.000 1.651 106 M HN 0.233 nan 8.290 nan 0.000 0.488 107 T N -0.467 114.132 114.554 0.076 0.000 2.684 107 T HA -0.214 4.133 4.350 -0.005 0.000 0.267 107 T C 1.735 176.531 174.700 0.160 0.000 1.036 107 T CA 1.998 64.162 62.100 0.107 0.000 1.148 107 T CB -0.345 68.585 68.868 0.102 0.000 0.863 107 T HN 0.489 nan 8.240 nan 0.000 0.436 108 H N 0.259 119.442 119.070 0.190 0.000 2.387 108 H HA -0.013 4.540 4.556 -0.005 0.000 0.299 108 H C 1.862 177.283 175.328 0.155 0.000 1.090 108 H CA 1.295 57.468 56.048 0.209 0.000 1.332 108 H CB -0.537 29.424 29.762 0.332 0.000 1.386 108 H HN 0.333 nan 8.280 nan 0.000 0.516 109 F N 1.037 120.966 119.950 -0.035 0.000 2.011 109 F HA -0.260 4.263 4.527 -0.006 0.000 0.296 109 F C 2.053 177.692 175.800 -0.269 0.000 1.144 109 F CA 1.842 59.687 58.000 -0.259 0.000 1.185 109 F CB -0.632 38.228 39.000 -0.234 0.000 0.961 109 F HN 0.158 nan 8.300 nan 0.000 0.485 110 I N 0.824 121.329 120.570 -0.109 0.000 2.248 110 I HA -0.291 3.876 4.170 -0.005 0.000 0.248 110 I C 2.293 178.281 176.117 -0.215 0.000 1.107 110 I CA 1.444 62.650 61.300 -0.158 0.000 1.373 110 I CB -1.843 36.161 38.000 0.005 0.000 1.055 110 I HN 0.378 nan 8.210 nan 0.000 0.418 111 E N 0.901 120.991 120.200 -0.184 0.000 2.049 111 E HA -0.212 4.135 4.350 -0.005 0.000 0.198 111 E C 2.355 178.809 176.600 -0.244 0.000 1.007 111 E CA 2.010 58.312 56.400 -0.163 0.000 0.809 111 E CB -0.161 29.465 29.700 -0.124 0.000 0.749 111 E HN 0.416 nan 8.360 nan 0.000 0.450 112 S N 1.060 116.510 115.700 -0.418 0.000 2.353 112 S HA -0.164 4.303 4.470 -0.005 0.000 0.222 112 S C 2.112 176.521 174.600 -0.318 0.000 1.035 112 S CA 1.074 59.040 58.200 -0.390 0.000 1.025 112 S CB -0.350 62.549 63.200 -0.502 0.000 0.902 112 S HN 0.187 nan 8.310 nan 0.000 0.440 113 L N 1.355 122.334 121.223 -0.407 0.000 2.079 113 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 113 L C 2.522 179.300 176.870 -0.154 0.000 1.081 113 L CA 1.370 56.038 54.840 -0.286 0.000 0.752 113 L CB -0.772 41.095 42.059 -0.320 0.000 0.896 113 L HN 0.362 nan 8.230 nan 0.000 0.433 114 E N 0.570 120.687 120.200 -0.137 0.000 2.072 114 E HA -0.150 4.197 4.350 -0.005 0.000 0.190 114 E C 2.363 178.932 176.600 -0.052 0.000 0.982 114 E CA 1.052 57.413 56.400 -0.064 0.000 0.803 114 E CB -0.198 29.469 29.700 -0.054 0.000 0.755 114 E HN 0.499 nan 8.360 nan 0.000 0.453 115 A N 1.753 124.525 122.820 -0.080 0.000 2.131 115 A HA -0.150 4.167 4.320 -0.005 0.000 0.220 115 A C 2.079 179.619 177.584 -0.072 0.000 1.158 115 A CA 1.082 53.083 52.037 -0.060 0.000 0.665 115 A CB -0.666 18.299 19.000 -0.059 0.000 0.795 115 A HN 0.336 nan 8.150 nan 0.000 0.460 116 I N -4.818 115.692 120.570 -0.099 0.000 3.861 116 I HA 0.237 4.404 4.170 -0.005 0.000 0.329 116 I C -0.217 175.791 176.117 -0.182 0.000 1.321 116 I CA -0.837 60.392 61.300 -0.118 0.000 1.126 116 I CB -0.217 37.717 38.000 -0.111 0.000 1.018 116 I HN -0.037 nan 8.210 nan 0.000 0.407 117 K N 1.187 121.479 120.400 -0.181 0.000 4.405 117 K HA -0.130 4.187 4.320 -0.005 0.000 0.287 117 K C -2.094 174.147 176.600 -0.599 0.000 0.905 117 K CA 0.451 56.501 56.287 -0.396 0.000 0.867 117 K CB -1.443 30.701 32.500 -0.593 0.000 1.652 117 K HN 0.373 nan 8.250 nan 0.000 0.435 118 P HA 0.061 nan 4.420 nan 0.000 0.220 118 P C -1.012 175.868 177.300 -0.700 0.000 1.806 118 P CA 0.104 62.964 63.100 -0.399 0.000 0.976 118 P CB -0.615 31.082 31.700 -0.005 0.000 1.952 119 Y N -1.012 118.678 120.300 -1.016 0.000 2.581 119 Y HA 0.432 4.980 4.550 -0.004 0.000 0.337 119 Y C -0.214 175.342 175.900 -0.574 0.000 1.108 119 Y CA -2.201 55.415 58.100 -0.808 0.000 1.033 119 Y CB 0.375 38.635 38.460 -0.333 0.000 1.318 119 Y HN -0.252 nan 8.280 nan 0.000 0.459 120 I N 3.808 124.315 120.570 -0.105 0.000 2.775 120 I HA 0.054 4.221 4.170 -0.005 0.000 0.290 120 I C 0.059 176.192 176.117 0.027 0.000 1.203 120 I CA 0.312 61.613 61.300 0.000 0.000 1.433 120 I CB -0.419 37.631 38.000 0.084 0.000 1.354 120 I HN 0.607 nan 8.210 nan 0.000 0.579 121 I N 3.428 123.992 120.570 -0.010 0.000 2.619 121 I HA 0.402 4.569 4.170 -0.005 0.000 0.292 121 I C 0.715 176.881 176.117 0.083 0.000 1.100 121 I CA -0.619 60.696 61.300 0.026 0.000 1.043 121 I CB 1.988 39.944 38.000 -0.073 0.000 1.239 121 I HN 0.730 nan 8.210 nan 0.000 0.420 122 G N 3.406 112.259 108.800 0.089 0.000 2.153 122 G HA2 -0.266 3.690 3.960 -0.005 0.000 0.252 122 G HA3 -0.266 3.690 3.960 -0.005 0.000 0.252 122 G C -0.031 174.943 174.900 0.122 0.000 0.994 122 G CA -0.075 45.080 45.100 0.093 0.000 0.698 122 G HN 0.680 nan 8.290 nan 0.000 0.521 123 N N 0.650 119.440 118.700 0.151 0.000 2.485 123 N HA 0.383 5.120 4.740 -0.005 0.000 0.243 123 N C 1.595 177.146 175.510 0.068 0.000 0.987 123 N CA 0.361 53.500 53.050 0.150 0.000 0.940 123 N CB 1.113 39.717 38.487 0.194 0.000 1.122 123 N HN 0.285 nan 8.380 nan 0.000 0.509 124 S N 2.645 118.362 115.700 0.027 0.000 2.474 124 S HA -0.043 4.424 4.470 -0.005 0.000 0.235 124 S C 1.078 175.689 174.600 0.018 0.000 0.997 124 S CA 0.121 58.329 58.200 0.013 0.000 0.949 124 S CB 0.111 63.306 63.200 -0.008 0.000 0.766 124 S HN 0.574 nan 8.310 nan 0.000 0.517 125 R N 2.662 123.178 120.500 0.028 0.000 2.566 125 R HA 0.074 4.411 4.340 -0.005 0.000 0.273 125 R C -0.092 176.224 176.300 0.025 0.000 0.981 125 R CA 1.105 57.221 56.100 0.027 0.000 1.091 125 R CB 0.092 30.416 30.300 0.040 0.000 0.924 125 R HN 0.524 nan 8.270 nan 0.000 0.411 126 T N 0.307 114.872 114.554 0.018 0.000 2.930 126 T HA 0.488 4.834 4.350 -0.005 0.000 0.290 126 T C 1.243 175.951 174.700 0.014 0.000 1.052 126 T CA -0.442 61.667 62.100 0.015 0.000 1.017 126 T CB 1.792 70.666 68.868 0.010 0.000 1.137 126 T HN 0.571 nan 8.240 nan 0.000 0.511 127 A N 1.878 124.705 122.820 0.012 0.000 1.906 127 A HA -0.342 3.975 4.320 -0.005 0.000 0.222 127 A C 1.846 179.436 177.584 0.009 0.000 1.282 127 A CA 3.146 55.189 52.037 0.010 0.000 0.675 127 A CB -1.855 17.149 19.000 0.007 0.000 0.838 127 A HN 1.095 nan 8.150 nan 0.000 0.469 128 D N -0.914 119.490 120.400 0.007 0.000 2.106 128 D HA -0.264 4.372 4.640 -0.005 0.000 0.191 128 D C 1.812 178.116 176.300 0.007 0.000 0.997 128 D CA 1.636 55.640 54.000 0.006 0.000 0.834 128 D CB -0.613 40.190 40.800 0.004 0.000 0.956 128 D HN 0.581 nan 8.370 nan 0.000 0.448 129 Q N 0.697 120.502 119.800 0.009 0.000 2.156 129 Q HA -0.028 4.309 4.340 -0.005 0.000 0.211 129 Q C 1.477 177.483 176.000 0.011 0.000 0.995 129 Q CA 1.817 57.626 55.803 0.010 0.000 0.877 129 Q CB -0.713 28.032 28.738 0.012 0.000 0.920 129 Q HN 0.576 nan 8.270 nan 0.000 0.416 130 G N -0.168 108.640 108.800 0.012 0.000 2.384 130 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.668 130 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.668 130 G C -0.355 174.554 174.900 0.016 0.000 1.280 130 G CA -0.377 44.731 45.100 0.012 0.000 0.992 130 G HN 0.293 nan 8.290 nan 0.000 0.512 131 T N -0.177 114.386 114.554 0.016 0.000 2.900 131 T HA 0.439 4.786 4.350 -0.005 0.000 0.307 131 T C 0.670 175.384 174.700 0.024 0.000 1.065 131 T CA -0.049 62.063 62.100 0.020 0.000 1.105 131 T CB 0.622 69.500 68.868 0.017 0.000 0.979 131 T HN 0.680 nan 8.240 nan 0.000 0.544 132 N N 1.453 120.171 118.700 0.031 0.000 2.482 132 N HA 0.145 4.882 4.740 -0.005 0.000 0.260 132 N C -0.220 175.309 175.510 0.031 0.000 1.236 132 N CA -0.397 52.676 53.050 0.038 0.000 0.938 132 N CB 0.474 38.991 38.487 0.049 0.000 1.128 132 N HN 0.511 nan 8.380 nan 0.000 0.448 133 I N 1.479 122.068 120.570 0.031 0.000 2.312 133 I HA 0.157 4.324 4.170 -0.005 0.000 0.291 133 I C 0.411 176.543 176.117 0.026 0.000 1.031 133 I CA 0.096 61.410 61.300 0.023 0.000 1.293 133 I CB 0.346 38.357 38.000 0.019 0.000 1.403 133 I HN 0.439 nan 8.210 nan 0.000 0.484 134 Q N 5.239 125.050 119.800 0.018 0.000 2.275 134 Q HA 0.380 4.717 4.340 -0.005 0.000 0.266 134 Q C -0.465 175.530 176.000 -0.009 0.000 1.002 134 Q CA -0.562 55.250 55.803 0.016 0.000 0.761 134 Q CB 1.898 30.658 28.738 0.037 0.000 1.255 134 Q HN 0.804 nan 8.270 nan 0.000 0.446 135 T N 0.929 115.473 114.554 -0.016 0.000 2.828 135 T HA 0.331 4.678 4.350 -0.005 0.000 0.290 135 T C -1.954 172.709 174.700 -0.063 0.000 1.019 135 T CA -1.333 60.747 62.100 -0.033 0.000 1.031 135 T CB 0.857 69.709 68.868 -0.025 0.000 1.001 135 T HN 0.394 nan 8.240 nan 0.000 0.531 136 P HA -0.049 nan 4.420 nan 0.000 0.215 136 P C 1.732 178.963 177.300 -0.114 0.000 1.153 136 P CA 1.571 64.606 63.100 -0.109 0.000 0.853 136 P CB -0.323 31.324 31.700 -0.088 0.000 0.788 137 A N -0.235 122.539 122.820 -0.077 0.000 1.908 137 A HA -0.297 4.020 4.320 -0.005 0.000 0.218 137 A C 2.178 179.716 177.584 -0.077 0.000 1.181 137 A CA 1.864 53.860 52.037 -0.068 0.000 0.627 137 A CB -1.339 17.637 19.000 -0.040 0.000 0.818 137 A HN 0.254 nan 8.150 nan 0.000 0.445 138 Q N -1.528 118.234 119.800 -0.064 0.000 2.172 138 Q HA -0.007 4.330 4.340 -0.005 0.000 0.200 138 Q C 2.113 178.039 176.000 -0.123 0.000 0.964 138 Q CA 1.327 57.103 55.803 -0.046 0.000 0.855 138 Q CB -0.223 28.515 28.738 0.000 0.000 0.918 138 Q HN 0.760 nan 8.270 nan 0.000 0.444 139 M N 0.212 119.688 119.600 -0.207 0.000 2.296 139 M HA -0.081 4.396 4.480 -0.005 0.000 0.265 139 M C 1.893 177.839 176.300 -0.590 0.000 1.064 139 M CA 1.226 56.252 55.300 -0.457 0.000 1.109 139 M CB 0.055 32.453 32.600 -0.335 0.000 1.396 139 M HN 0.249 nan 8.290 nan 0.000 0.430 140 A N -0.251 122.371 122.820 -0.329 0.000 2.014 140 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 140 A C 1.906 179.330 177.584 -0.268 0.000 1.163 140 A CA 1.478 53.361 52.037 -0.256 0.000 0.652 140 A CB -0.454 18.456 19.000 -0.149 0.000 0.808 140 A HN 0.437 nan 8.150 nan 0.000 0.449 141 K N -0.411 119.862 120.400 -0.212 0.000 2.127 141 K HA -0.220 4.096 4.320 -0.005 0.000 0.208 141 K C 1.261 177.825 176.600 -0.059 0.000 1.047 141 K CA 2.403 58.642 56.287 -0.079 0.000 0.927 141 K CB -0.427 32.083 32.500 0.016 0.000 0.716 141 K HN 0.799 nan 8.250 nan 0.000 0.450 142 Y N -4.482 115.762 120.300 -0.094 0.000 2.499 142 Y HA 0.324 4.871 4.550 -0.005 0.000 0.253 142 Y C 1.692 177.426 175.900 -0.277 0.000 1.105 142 Y CA -0.275 57.749 58.100 -0.127 0.000 1.240 142 Y CB -0.858 37.651 38.460 0.082 0.000 1.289 142 Y HN 0.141 nan 8.280 nan 0.000 0.534 143 H N 1.360 120.007 119.070 -0.706 0.000 2.267 143 H HA -0.295 4.257 4.556 -0.006 0.000 0.291 143 H C 2.046 177.220 175.328 -0.256 0.000 1.094 143 H CA 2.390 58.189 56.048 -0.415 0.000 1.227 143 H CB 0.044 29.573 29.762 -0.389 0.000 1.351 143 H HN 0.601 nan 8.280 nan 0.000 0.483 144 Q N -0.115 119.395 119.800 -0.483 0.000 2.096 144 Q HA -0.205 4.132 4.340 -0.005 0.000 0.208 144 Q C 2.196 178.046 176.000 -0.250 0.000 0.993 144 Q CA 2.403 57.935 55.803 -0.452 0.000 0.862 144 Q CB -0.197 28.276 28.738 -0.442 0.000 0.915 144 Q HN 0.454 nan 8.270 nan 0.000 0.416 145 F N 0.596 120.564 119.950 0.031 0.000 2.250 145 F HA -0.161 4.363 4.527 -0.006 0.000 0.301 145 F C 2.676 178.490 175.800 0.024 0.000 1.077 145 F CA 1.198 59.225 58.000 0.045 0.000 1.348 145 F CB -1.178 37.874 39.000 0.087 0.000 1.040 145 F HN 0.194 nan 8.300 nan 0.000 0.509 146 S N -0.231 115.561 115.700 0.154 0.000 2.515 146 S HA 0.014 4.481 4.470 -0.005 0.000 0.231 146 S C 2.049 176.678 174.600 0.048 0.000 0.987 146 S CA 0.638 58.896 58.200 0.097 0.000 0.936 146 S CB -1.061 62.234 63.200 0.160 0.000 0.766 146 S HN 0.338 nan 8.310 nan 0.000 0.528 147 G N 0.401 109.203 108.800 0.003 0.000 3.234 147 G HA2 0.129 4.085 3.960 -0.005 0.000 0.221 147 G HA3 0.129 4.085 3.960 -0.005 0.000 0.221 147 G C 0.244 175.164 174.900 0.035 0.000 1.229 147 G CA -0.308 44.791 45.100 -0.002 0.000 0.909 147 G HN 0.555 nan 8.290 nan 0.000 0.510 148 C N 1.359 120.694 119.300 0.059 0.000 2.629 148 C HA 0.359 4.816 4.460 -0.005 0.000 0.410 148 C C 1.774 176.807 174.990 0.071 0.000 1.339 148 C CA -0.745 58.318 59.018 0.075 0.000 1.810 148 C CB -0.763 27.036 27.740 0.099 0.000 2.549 148 C HN 0.583 nan 8.230 nan 0.000 0.589 149 I N 2.502 123.110 120.570 0.064 0.000 3.914 149 I HA 0.295 4.462 4.170 -0.005 0.000 0.333 149 I C 0.331 176.480 176.117 0.053 0.000 1.449 149 I CA -0.121 61.209 61.300 0.049 0.000 1.135 149 I CB -0.569 37.447 38.000 0.027 0.000 1.073 149 I HN 0.659 nan 8.210 nan 0.000 0.401 150 N N 1.578 120.346 118.700 0.115 0.000 2.716 150 N HA -0.221 4.516 4.740 -0.005 0.000 0.250 150 N C 1.186 176.622 175.510 -0.123 0.000 1.033 150 N CA 1.200 54.357 53.050 0.179 0.000 0.727 150 N CB -2.081 36.570 38.487 0.273 0.000 0.950 150 N HN 0.884 nan 8.380 nan 0.000 0.541 151 C N -3.517 115.723 119.300 -0.100 0.000 2.481 151 C HA 0.459 4.916 4.460 -0.005 0.000 0.275 151 C C 2.081 176.934 174.990 -0.229 0.000 1.419 151 C CA 0.804 59.733 59.018 -0.148 0.000 1.773 151 C CB -0.601 27.105 27.740 -0.056 0.000 1.862 151 C HN 0.890 nan 8.230 nan 0.000 0.530 152 G N 1.382 110.002 108.800 -0.301 0.000 2.258 152 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.233 152 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.233 152 G C 0.739 175.706 174.900 0.111 0.000 1.006 152 G CA 0.443 45.385 45.100 -0.262 0.000 0.620 152 G HN 0.575 nan 8.290 nan 0.000 0.511 153 L N 1.102 122.369 121.223 0.073 0.000 2.127 153 L HA -0.147 4.190 4.340 -0.005 0.000 0.211 153 L C 3.280 180.236 176.870 0.144 0.000 1.089 153 L CA 2.097 56.999 54.840 0.103 0.000 0.757 153 L CB -1.140 40.937 42.059 0.029 0.000 0.899 153 L HN 0.693 nan 8.230 nan 0.000 0.434 154 C N -2.539 116.873 119.300 0.187 0.000 2.435 154 C HA -0.089 4.368 4.460 -0.005 0.000 0.279 154 C C 2.541 177.637 174.990 0.176 0.000 1.321 154 C CA -0.348 58.757 59.018 0.146 0.000 1.752 154 C CB -1.360 26.452 27.740 0.120 0.000 1.959 154 C HN 0.397 nan 8.230 nan 0.000 0.500 155 Y N 2.500 122.828 120.300 0.047 0.000 2.200 155 Y HA 0.062 4.609 4.550 -0.004 0.000 0.290 155 Y C 2.892 178.868 175.900 0.127 0.000 1.137 155 Y CA 1.196 59.282 58.100 -0.024 0.000 1.163 155 Y CB -1.234 37.114 38.460 -0.187 0.000 0.988 155 Y HN 0.315 nan 8.280 nan 0.000 0.518 156 A N -0.294 122.694 122.820 0.280 0.000 2.131 156 A HA -0.072 4.244 4.320 -0.005 0.000 0.220 156 A C 2.309 180.024 177.584 0.219 0.000 1.158 156 A CA 1.727 53.890 52.037 0.210 0.000 0.665 156 A CB -0.921 18.207 19.000 0.212 0.000 0.795 156 A HN 0.404 nan 8.150 nan 0.000 0.460 157 A N -1.773 121.189 122.820 0.236 0.000 1.924 157 A HA 0.139 4.456 4.320 -0.005 0.000 0.211 157 A C 1.325 179.117 177.584 0.346 0.000 1.198 157 A CA 0.724 52.972 52.037 0.352 0.000 0.657 157 A CB -0.787 18.343 19.000 0.217 0.000 0.852 157 A HN 0.617 nan 8.150 nan 0.000 0.454 158 C N 1.897 121.340 119.300 0.238 0.000 2.540 158 C HA 0.401 4.858 4.460 -0.005 0.000 0.377 158 C C -1.015 174.092 174.990 0.195 0.000 1.274 158 C CA -1.393 57.748 59.018 0.206 0.000 1.718 158 C CB 0.044 27.887 27.740 0.171 0.000 2.391 158 C HN 0.380 nan 8.230 nan 0.000 0.565 159 P HA -0.149 nan 4.420 nan 0.000 0.216 159 P C 1.527 178.851 177.300 0.040 0.000 1.150 159 P CA 1.373 64.506 63.100 0.054 0.000 0.837 159 P CB 0.031 31.737 31.700 0.010 0.000 0.786 160 Q N -1.594 118.220 119.800 0.024 0.000 2.112 160 Q HA -0.196 4.141 4.340 -0.005 0.000 0.206 160 Q C 2.049 178.069 176.000 0.034 0.000 0.987 160 Q CA 1.421 57.186 55.803 -0.063 0.000 0.858 160 Q CB -1.378 27.218 28.738 -0.236 0.000 0.905 160 Q HN 0.315 nan 8.270 nan 0.000 0.420 161 F N 0.918 120.896 119.950 0.047 0.000 2.113 161 F HA 0.005 4.529 4.527 -0.006 0.000 0.297 161 F C 2.164 178.002 175.800 0.063 0.000 1.103 161 F CA 1.556 59.676 58.000 0.200 0.000 1.248 161 F CB -0.758 38.371 39.000 0.216 0.000 0.999 161 F HN 0.109 nan 8.300 nan 0.000 0.475 162 G N 0.396 109.172 108.800 -0.039 0.000 2.479 162 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 162 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 162 G C 1.722 176.513 174.900 -0.181 0.000 1.115 162 G CA 1.024 46.010 45.100 -0.191 0.000 0.757 162 G HN 0.449 nan 8.290 nan 0.000 0.560 163 L N -0.803 120.355 121.223 -0.109 0.000 2.416 163 L HA 0.214 4.550 4.340 -0.005 0.000 0.216 163 L C 0.667 177.479 176.870 -0.098 0.000 1.098 163 L CA 0.176 54.961 54.840 -0.092 0.000 0.840 163 L CB 0.277 42.300 42.059 -0.062 0.000 0.981 163 L HN 0.188 nan 8.230 nan 0.000 0.462 164 N N -0.325 118.316 118.700 -0.098 0.000 2.690 164 N HA 0.208 4.945 4.740 -0.005 0.000 0.255 164 N C -2.285 173.195 175.510 -0.050 0.000 1.195 164 N CA -1.578 51.442 53.050 -0.050 0.000 0.790 164 N CB 1.290 39.783 38.487 0.010 0.000 1.216 164 N HN -0.249 nan 8.380 nan 0.000 0.528 165 P HA -0.059 nan 4.420 nan 0.000 0.231 165 P C 0.493 177.712 177.300 -0.135 0.000 1.158 165 P CA 0.803 63.644 63.100 -0.432 0.000 0.763 165 P CB 0.310 31.757 31.700 -0.422 0.000 0.805 166 E N -1.398 118.829 120.200 0.045 0.000 2.478 166 E HA -0.027 4.320 4.350 -0.005 0.000 0.194 166 E C 0.050 176.847 176.600 0.330 0.000 1.045 166 E CA -0.327 56.156 56.400 0.137 0.000 0.868 166 E CB -0.133 29.630 29.700 0.105 0.000 0.885 166 E HN 0.061 nan 8.360 nan 0.000 0.505 167 F N 2.097 122.198 119.950 0.253 0.000 2.506 167 F HA 0.076 4.600 4.527 -0.005 0.000 0.371 167 F C 1.204 177.233 175.800 0.381 0.000 1.078 167 F CA -0.980 57.193 58.000 0.288 0.000 1.195 167 F CB 0.305 39.497 39.000 0.321 0.000 1.099 167 F HN -0.004 nan 8.300 nan 0.000 0.548 168 I N 3.618 124.192 120.570 0.007 0.000 2.399 168 I HA 0.086 4.252 4.170 -0.005 0.000 0.254 168 I C 0.987 176.800 176.117 -0.506 0.000 1.146 168 I CA 0.921 62.129 61.300 -0.154 0.000 1.412 168 I CB -1.191 36.721 38.000 -0.148 0.000 1.076 168 I HN 0.857 nan 8.210 nan 0.000 0.432 169 G N 1.197 109.052 108.800 -1.574 0.000 2.719 169 G HA2 -0.125 3.831 3.960 -0.005 0.000 0.686 169 G HA3 -0.125 3.831 3.960 -0.005 0.000 0.686 169 G C -1.768 172.481 174.900 -1.086 0.000 1.201 169 G CA -0.362 43.671 45.100 -1.779 0.000 0.768 169 G HN 0.150 nan 8.290 nan 0.000 0.629 170 P HA -0.248 nan 4.420 nan 0.000 0.211 170 P C 2.196 179.386 177.300 -0.185 0.000 1.181 170 P CA 3.104 65.986 63.100 -0.363 0.000 0.929 170 P CB -0.243 31.291 31.700 -0.275 0.000 0.789 171 A N 0.649 123.470 122.820 0.002 0.000 1.915 171 A HA -0.250 4.067 4.320 -0.005 0.000 0.220 171 A C 2.589 180.172 177.584 -0.000 0.000 1.198 171 A CA 3.320 55.431 52.037 0.124 0.000 0.647 171 A CB -1.770 17.453 19.000 0.373 0.000 0.825 171 A HN 0.318 nan 8.150 nan 0.000 0.456 172 A N 0.120 122.914 122.820 -0.043 0.000 1.859 172 A HA -0.212 4.104 4.320 -0.005 0.000 0.218 172 A C 2.138 179.641 177.584 -0.134 0.000 1.209 172 A CA 1.908 53.853 52.037 -0.153 0.000 0.639 172 A CB -0.891 17.985 19.000 -0.206 0.000 0.835 172 A HN 0.587 nan 8.150 nan 0.000 0.450 173 I N -0.547 119.921 120.570 -0.169 0.000 2.151 173 I HA -0.283 3.884 4.170 -0.005 0.000 0.243 173 I C 2.623 178.659 176.117 -0.135 0.000 1.080 173 I CA 1.910 63.115 61.300 -0.158 0.000 1.339 173 I CB -1.280 36.604 38.000 -0.193 0.000 1.039 173 I HN 0.312 nan 8.210 nan 0.000 0.409 174 T N 1.665 116.143 114.554 -0.127 0.000 2.607 174 T HA -0.231 4.116 4.350 -0.005 0.000 0.267 174 T C 1.924 176.598 174.700 -0.043 0.000 1.049 174 T CA 1.721 63.755 62.100 -0.111 0.000 1.162 174 T CB -0.559 68.291 68.868 -0.031 0.000 0.863 174 T HN 0.192 nan 8.240 nan 0.000 0.424 175 L N 1.477 122.701 121.223 0.001 0.000 2.034 175 L HA -0.184 4.153 4.340 -0.005 0.000 0.217 175 L C 2.601 179.520 176.870 0.082 0.000 1.077 175 L CA 2.254 57.125 54.840 0.052 0.000 0.769 175 L CB -1.235 40.847 42.059 0.040 0.000 0.890 175 L HN 0.284 nan 8.230 nan 0.000 0.435 176 A N -1.410 121.424 122.820 0.023 0.000 1.841 176 A HA -0.351 3.966 4.320 -0.005 0.000 0.216 176 A C 2.313 179.911 177.584 0.023 0.000 1.199 176 A CA 1.974 54.024 52.037 0.021 0.000 0.621 176 A CB -1.311 17.665 19.000 -0.041 0.000 0.835 176 A HN 0.725 nan 8.150 nan 0.000 0.445 177 H N -0.376 118.594 119.070 -0.167 0.000 2.431 177 H HA -0.173 4.379 4.556 -0.005 0.000 0.297 177 H C 2.240 177.448 175.328 -0.200 0.000 1.115 177 H CA 2.081 57.969 56.048 -0.266 0.000 1.277 177 H CB -0.060 29.394 29.762 -0.513 0.000 1.372 177 H HN 0.355 nan 8.280 nan 0.000 0.516 178 R N -0.089 120.367 120.500 -0.074 0.000 2.096 178 R HA -0.186 4.151 4.340 -0.005 0.000 0.229 178 R C 1.812 178.032 176.300 -0.133 0.000 1.134 178 R CA 2.184 58.328 56.100 0.074 0.000 0.917 178 R CB -1.230 29.076 30.300 0.010 0.000 0.832 178 R HN 0.435 nan 8.270 nan 0.000 0.430 179 Y N 1.678 121.890 120.300 -0.148 0.000 2.256 179 Y HA -0.200 4.347 4.550 -0.005 0.000 0.288 179 Y C 2.383 178.164 175.900 -0.199 0.000 1.155 179 Y CA 1.746 59.718 58.100 -0.214 0.000 1.203 179 Y CB -0.438 37.912 38.460 -0.182 0.000 0.980 179 Y HN 0.281 nan 8.280 nan 0.000 0.530 180 N N 0.122 118.801 118.700 -0.035 0.000 2.058 180 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 180 N C 1.585 177.034 175.510 -0.101 0.000 1.037 180 N CA 1.457 54.457 53.050 -0.084 0.000 0.848 180 N CB -0.396 38.023 38.487 -0.112 0.000 1.021 180 N HN 0.372 nan 8.380 nan 0.000 0.422 181 E N 0.837 120.957 120.200 -0.134 0.000 2.333 181 E HA -0.102 4.245 4.350 -0.005 0.000 0.198 181 E C -0.080 176.581 176.600 0.101 0.000 1.007 181 E CA 0.370 56.761 56.400 -0.015 0.000 0.845 181 E CB -0.353 29.401 29.700 0.090 0.000 0.766 181 E HN 0.296 nan 8.360 nan 0.000 0.507 182 D N 0.920 121.292 120.400 -0.046 0.000 2.338 182 D HA -0.006 4.630 4.640 -0.005 0.000 0.255 182 D C 1.141 177.414 176.300 -0.044 0.000 1.237 182 D CA 0.049 53.995 54.000 -0.090 0.000 0.883 182 D CB 0.787 41.255 40.800 -0.553 0.000 1.087 182 D HN -0.076 nan 8.370 nan 0.000 0.485 183 S N 4.043 119.771 115.700 0.046 0.000 2.441 183 S HA -0.250 4.217 4.470 -0.005 0.000 0.242 183 S C 1.542 176.087 174.600 -0.092 0.000 1.018 183 S CA 0.897 59.093 58.200 -0.007 0.000 0.988 183 S CB -0.110 63.117 63.200 0.046 0.000 0.778 183 S HN 0.544 nan 8.310 nan 0.000 0.498 184 R N 1.209 121.657 120.500 -0.086 0.000 2.299 184 R HA 0.215 4.552 4.340 -0.005 0.000 0.197 184 R C 0.382 176.505 176.300 -0.295 0.000 0.971 184 R CA 0.575 56.612 56.100 -0.105 0.000 1.030 184 R CB -0.063 30.230 30.300 -0.011 0.000 0.932 184 R HN 0.564 nan 8.270 nan 0.000 0.477 185 D N -0.109 120.064 120.400 -0.378 0.000 2.163 185 D HA 0.068 4.705 4.640 -0.005 0.000 0.248 185 D C -0.668 175.237 176.300 -0.659 0.000 1.035 185 D CA -0.424 53.343 54.000 -0.388 0.000 0.872 185 D CB 1.015 41.730 40.800 -0.142 0.000 1.183 185 D HN 0.164 nan 8.370 nan 0.000 0.445 186 H N 0.968 120.031 119.070 -0.011 0.000 2.779 186 H HA 0.388 4.941 4.556 -0.006 0.000 0.230 186 H C 0.577 175.886 175.328 -0.032 0.000 1.365 186 H CA -0.525 55.514 56.048 -0.014 0.000 1.086 186 H CB 1.308 31.067 29.762 -0.006 0.000 2.038 186 H HN 0.414 nan 8.280 nan 0.000 0.558 187 G N 0.273 109.067 108.800 -0.009 0.000 4.100 187 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.294 187 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.294 187 G C 1.176 176.033 174.900 -0.072 0.000 1.040 187 G CA -0.359 44.712 45.100 -0.049 0.000 0.829 187 G HN 0.249 nan 8.290 nan 0.000 0.505 188 K N 1.733 122.107 120.400 -0.043 0.000 2.074 188 K HA -0.178 4.139 4.320 -0.005 0.000 0.209 188 K C 2.531 179.112 176.600 -0.032 0.000 1.048 188 K CA 1.797 58.060 56.287 -0.040 0.000 0.926 188 K CB -0.043 32.446 32.500 -0.018 0.000 0.713 188 K HN 0.416 nan 8.250 nan 0.000 0.444 189 K N 0.046 120.435 120.400 -0.018 0.000 2.103 189 K HA -0.144 4.173 4.320 -0.005 0.000 0.207 189 K C 1.358 177.942 176.600 -0.027 0.000 1.048 189 K CA 1.363 57.642 56.287 -0.013 0.000 0.930 189 K CB -0.166 32.333 32.500 -0.003 0.000 0.716 189 K HN 0.118 nan 8.250 nan 0.000 0.444 190 E N 1.177 121.347 120.200 -0.049 0.000 2.409 190 E HA -0.110 4.236 4.350 -0.005 0.000 0.198 190 E C 1.671 178.221 176.600 -0.084 0.000 1.024 190 E CA 0.850 57.209 56.400 -0.068 0.000 0.861 190 E CB -0.024 29.615 29.700 -0.102 0.000 0.788 190 E HN 0.513 nan 8.360 nan 0.000 0.521 191 R N -0.752 119.700 120.500 -0.081 0.000 2.250 191 R HA 0.225 4.562 4.340 -0.005 0.000 0.194 191 R C 2.072 178.347 176.300 -0.040 0.000 0.927 191 R CA -0.161 55.891 56.100 -0.080 0.000 1.052 191 R CB -0.027 30.213 30.300 -0.099 0.000 1.055 191 R HN 0.039 nan 8.270 nan 0.000 0.537 192 M N 1.466 121.054 119.600 -0.020 0.000 2.082 192 M HA -0.129 4.348 4.480 -0.005 0.000 0.258 192 M C 2.460 178.774 176.300 0.024 0.000 1.069 192 M CA 1.879 57.183 55.300 0.008 0.000 1.102 192 M CB -1.199 31.415 32.600 0.023 0.000 1.336 192 M HN 0.191 nan 8.290 nan 0.000 0.404 193 A N -0.204 122.628 122.820 0.019 0.000 1.884 193 A HA -0.250 4.067 4.320 -0.005 0.000 0.219 193 A C 2.207 179.814 177.584 0.039 0.000 1.197 193 A CA 1.858 53.915 52.037 0.033 0.000 0.637 193 A CB -0.727 18.286 19.000 0.022 0.000 0.827 193 A HN 0.526 nan 8.150 nan 0.000 0.450 194 Q N -0.600 119.210 119.800 0.017 0.000 2.046 194 Q HA -0.034 4.302 4.340 -0.005 0.000 0.200 194 Q C 2.223 178.240 176.000 0.028 0.000 0.975 194 Q CA 1.228 57.044 55.803 0.021 0.000 0.836 194 Q CB -0.453 28.280 28.738 -0.007 0.000 0.896 194 Q HN 0.743 nan 8.270 nan 0.000 0.428 195 L N 1.260 122.485 121.223 0.004 0.000 2.261 195 L HA -0.178 4.159 4.340 -0.005 0.000 0.216 195 L C 1.193 178.072 176.870 0.015 0.000 1.114 195 L CA 0.776 55.606 54.840 -0.017 0.000 0.777 195 L CB -0.277 41.756 42.059 -0.042 0.000 0.910 195 L HN 0.196 nan 8.230 nan 0.000 0.440 196 N N -0.580 118.173 118.700 0.088 0.000 2.270 196 N HA 0.023 4.760 4.740 -0.005 0.000 0.198 196 N C 0.629 176.282 175.510 0.237 0.000 1.117 196 N CA 0.152 53.320 53.050 0.196 0.000 0.845 196 N CB 0.262 38.870 38.487 0.203 0.000 0.980 196 N HN 0.272 nan 8.380 nan 0.000 0.486 197 S N -0.264 115.541 115.700 0.175 0.000 2.624 197 S HA 0.139 4.606 4.470 -0.005 0.000 0.263 197 S C 1.189 175.921 174.600 0.219 0.000 1.287 197 S CA -0.429 57.874 58.200 0.172 0.000 0.990 197 S CB 1.376 64.657 63.200 0.135 0.000 0.950 197 S HN 0.066 nan 8.310 nan 0.000 0.561 198 Q N 0.206 120.113 119.800 0.178 0.000 2.297 198 Q HA 0.043 4.379 4.340 -0.005 0.000 0.204 198 Q C 0.892 177.005 176.000 0.187 0.000 0.962 198 Q CA 0.842 56.750 55.803 0.174 0.000 0.879 198 Q CB -0.129 28.674 28.738 0.109 0.000 0.947 198 Q HN 0.615 nan 8.270 nan 0.000 0.462 199 N N -0.409 118.416 118.700 0.209 0.000 2.270 199 N HA 0.052 4.789 4.740 -0.005 0.000 0.198 199 N C 0.461 176.198 175.510 0.378 0.000 1.117 199 N CA 0.351 53.584 53.050 0.305 0.000 0.845 199 N CB 0.868 39.516 38.487 0.267 0.000 0.980 199 N HN 0.160 nan 8.380 nan 0.000 0.486 200 G N 0.739 109.691 108.800 0.252 0.000 3.086 200 G HA2 0.075 4.031 3.960 -0.005 0.000 0.159 200 G HA3 0.075 4.031 3.960 -0.005 0.000 0.159 200 G C 1.291 176.280 174.900 0.149 0.000 1.654 200 G CA 0.282 45.476 45.100 0.156 0.000 1.078 200 G HN 0.053 nan 8.290 nan 0.000 0.558 201 V N -3.143 116.686 119.914 -0.142 0.000 2.970 201 V HA 0.060 4.177 4.120 -0.005 0.000 0.260 201 V C 1.751 177.589 176.094 -0.427 0.000 1.100 201 V CA 0.920 63.015 62.300 -0.342 0.000 1.122 201 V CB -0.904 30.531 31.823 -0.646 0.000 0.721 201 V HN 0.555 nan 8.190 nan 0.000 0.483 202 W N 0.576 121.885 121.300 0.016 0.000 3.434 202 W HA 0.335 4.992 4.660 -0.005 0.000 0.297 202 W C 1.800 178.261 176.519 -0.096 0.000 1.295 202 W CA 0.131 57.453 57.345 -0.038 0.000 1.731 202 W CB -0.017 29.426 29.460 -0.028 0.000 1.070 202 W HN 0.173 nan 8.180 nan 0.000 0.726 203 S N -0.897 114.775 115.700 -0.046 0.000 2.539 203 S HA 0.043 4.510 4.470 -0.005 0.000 0.221 203 S C 0.369 174.721 174.600 -0.415 0.000 0.987 203 S CA -0.409 57.616 58.200 -0.291 0.000 0.929 203 S CB 0.050 62.873 63.200 -0.628 0.000 0.832 203 S HN 0.207 nan 8.310 nan 0.000 0.492 204 C N 3.612 122.758 119.300 -0.257 0.000 2.369 204 C HA 0.540 4.997 4.460 -0.005 0.000 0.358 204 C C 1.816 176.808 174.990 0.002 0.000 1.274 204 C CA -0.098 58.826 59.018 -0.157 0.000 1.935 204 C CB 0.224 27.898 27.740 -0.110 0.000 2.431 204 C HN 0.576 nan 8.230 nan 0.000 0.545 205 T N 2.490 117.063 114.554 0.032 0.000 3.092 205 T HA 0.192 4.539 4.350 -0.005 0.000 0.258 205 T C 0.604 175.418 174.700 0.190 0.000 1.031 205 T CA -0.167 61.986 62.100 0.088 0.000 0.925 205 T CB -0.559 68.330 68.868 0.035 0.000 1.036 205 T HN 1.201 nan 8.240 nan 0.000 0.544 206 F N 1.250 121.192 119.950 -0.012 0.000 2.797 206 F HA -0.277 4.247 4.527 -0.005 0.000 0.273 206 F C -0.028 175.781 175.800 0.015 0.000 1.020 206 F CA -0.611 57.389 58.000 0.000 0.000 0.961 206 F CB -1.210 37.793 39.000 0.004 0.000 1.020 206 F HN 0.093 nan 8.300 nan 0.000 0.840 207 V N 2.358 122.445 119.914 0.288 0.000 2.970 207 V HA -0.061 4.056 4.120 -0.005 0.000 0.260 207 V C 1.998 178.208 176.094 0.193 0.000 1.100 207 V CA 1.844 64.222 62.300 0.130 0.000 1.122 207 V CB -0.503 31.384 31.823 0.107 0.000 0.721 207 V HN 1.193 nan 8.190 nan 0.000 0.483 208 G N -0.831 108.238 108.800 0.448 0.000 2.273 208 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.280 208 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.280 208 G C 0.372 175.463 174.900 0.318 0.000 1.047 208 G CA 0.836 46.216 45.100 0.466 0.000 0.869 208 G HN 0.519 nan 8.290 nan 0.000 0.502 209 Y N -0.274 120.102 120.300 0.125 0.000 2.396 209 Y HA 0.077 4.624 4.550 -0.005 0.000 0.292 209 Y C 2.931 178.872 175.900 0.069 0.000 1.128 209 Y CA 1.402 59.550 58.100 0.081 0.000 1.194 209 Y CB -0.596 37.903 38.460 0.064 0.000 1.124 209 Y HN 0.704 nan 8.280 nan 0.000 0.543 210 C N -0.962 118.374 119.300 0.059 0.000 2.386 210 C HA -0.177 4.280 4.460 -0.005 0.000 0.279 210 C C 2.705 177.648 174.990 -0.078 0.000 1.208 210 C CA 1.366 60.355 59.018 -0.049 0.000 1.747 210 C CB -1.488 26.252 27.740 0.000 0.000 2.046 210 C HN 0.488 nan 8.230 nan 0.000 0.453 211 S N 0.775 116.468 115.700 -0.011 0.000 2.407 211 S HA -0.213 4.254 4.470 -0.005 0.000 0.235 211 S C 1.921 176.496 174.600 -0.041 0.000 1.036 211 S CA 1.868 60.065 58.200 -0.005 0.000 1.013 211 S CB -0.561 62.667 63.200 0.048 0.000 0.820 211 S HN 0.661 nan 8.310 nan 0.000 0.476 212 E N 0.675 120.834 120.200 -0.068 0.000 2.274 212 E HA -0.068 4.279 4.350 -0.005 0.000 0.194 212 E C 1.916 178.389 176.600 -0.212 0.000 0.996 212 E CA 1.032 57.372 56.400 -0.099 0.000 0.840 212 E CB 0.072 29.745 29.700 -0.044 0.000 0.772 212 E HN 0.587 nan 8.360 nan 0.000 0.491 213 V N -2.056 117.666 119.914 -0.321 0.000 3.578 213 V HA 0.218 4.335 4.120 -0.005 0.000 0.290 213 V C 1.159 177.139 176.094 -0.191 0.000 1.376 213 V CA -0.548 61.576 62.300 -0.293 0.000 1.083 213 V CB -0.550 31.024 31.823 -0.414 0.000 0.911 213 V HN 0.051 nan 8.190 nan 0.000 0.433 214 C N 4.527 123.724 119.300 -0.171 0.000 2.648 214 C HA 0.374 4.831 4.460 -0.005 0.000 0.419 214 C C 0.090 174.951 174.990 -0.215 0.000 1.352 214 C CA -0.420 58.516 59.018 -0.137 0.000 1.816 214 C CB 0.778 28.458 27.740 -0.100 0.000 2.598 214 C HN 0.558 nan 8.230 nan 0.000 0.598 215 P HA 0.033 nan 4.420 nan 0.000 0.249 215 P C 0.367 177.597 177.300 -0.117 0.000 1.229 215 P CA 1.053 64.069 63.100 -0.140 0.000 0.788 215 P CB 0.076 31.745 31.700 -0.053 0.000 1.072 216 K N -0.927 119.414 120.400 -0.097 0.000 2.413 216 K HA 0.103 4.420 4.320 -0.005 0.000 0.204 216 K C -0.346 176.321 176.600 0.111 0.000 1.041 216 K CA -0.335 55.974 56.287 0.036 0.000 1.082 216 K CB -0.167 32.354 32.500 0.035 0.000 0.871 216 K HN 0.160 nan 8.250 nan 0.000 0.535 217 H N -0.480 118.588 119.070 -0.003 0.000 2.677 217 H HA -0.108 4.445 4.556 -0.005 0.000 0.321 217 H C 0.939 176.262 175.328 -0.008 0.000 1.171 217 H CA 0.327 56.371 56.048 -0.007 0.000 1.139 217 H CB -2.355 27.398 29.762 -0.014 0.000 1.515 217 H HN -0.064 nan 8.280 nan 0.000 0.423 218 V N -0.438 119.516 119.914 0.067 0.000 2.951 218 V HA -0.095 4.022 4.120 -0.005 0.000 0.255 218 V C 1.345 177.504 176.094 0.110 0.000 1.088 218 V CA 1.117 63.465 62.300 0.080 0.000 1.109 218 V CB -0.105 31.771 31.823 0.088 0.000 0.724 218 V HN 0.893 nan 8.190 nan 0.000 0.471 219 D N -0.081 120.366 120.400 0.078 0.000 2.828 219 D HA -0.139 4.498 4.640 -0.005 0.000 0.241 219 D C -1.129 175.211 176.300 0.066 0.000 1.142 219 D CA 0.769 54.811 54.000 0.071 0.000 0.755 219 D CB -0.249 40.603 40.800 0.088 0.000 1.014 219 D HN 0.311 nan 8.370 nan 0.000 0.420 220 P HA -0.179 nan 4.420 nan 0.000 0.216 220 P C 1.498 178.726 177.300 -0.120 0.000 1.153 220 P CA 1.977 65.059 63.100 -0.028 0.000 0.848 220 P CB -0.145 31.537 31.700 -0.031 0.000 0.787 221 A N 0.934 123.682 122.820 -0.120 0.000 1.915 221 A HA -0.248 4.069 4.320 -0.005 0.000 0.220 221 A C 2.537 179.893 177.584 -0.380 0.000 1.198 221 A CA 2.974 54.850 52.037 -0.268 0.000 0.647 221 A CB -1.677 17.220 19.000 -0.173 0.000 0.825 221 A HN 0.274 nan 8.150 nan 0.000 0.456 222 A N -0.474 122.223 122.820 -0.205 0.000 1.877 222 A HA 0.137 4.453 4.320 -0.005 0.000 0.216 222 A C 2.570 180.019 177.584 -0.225 0.000 1.186 222 A CA 2.423 54.367 52.037 -0.155 0.000 0.620 222 A CB -1.181 17.833 19.000 0.024 0.000 0.822 222 A HN 1.235 nan 8.150 nan 0.000 0.443 223 A N 0.014 122.688 122.820 -0.242 0.000 1.883 223 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 223 A C 2.155 179.325 177.584 -0.691 0.000 1.186 223 A CA 1.663 53.346 52.037 -0.589 0.000 0.624 223 A CB -0.692 17.999 19.000 -0.515 0.000 0.822 223 A HN 0.515 nan 8.150 nan 0.000 0.444 224 I N -1.181 119.115 120.570 -0.456 0.000 2.127 224 I HA -0.307 3.860 4.170 -0.005 0.000 0.241 224 I C 2.851 178.701 176.117 -0.445 0.000 1.075 224 I CA 1.841 62.893 61.300 -0.412 0.000 1.334 224 I CB -0.435 37.379 38.000 -0.311 0.000 1.040 224 I HN 0.333 nan 8.210 nan 0.000 0.405 225 Q N 0.829 120.366 119.800 -0.439 0.000 2.002 225 Q HA -0.258 4.079 4.340 -0.005 0.000 0.204 225 Q C 2.190 178.014 176.000 -0.293 0.000 0.988 225 Q CA 1.893 57.477 55.803 -0.366 0.000 0.843 225 Q CB -0.306 28.198 28.738 -0.391 0.000 0.908 225 Q HN 0.446 nan 8.270 nan 0.000 0.420 226 Q N -1.343 118.268 119.800 -0.315 0.000 2.181 226 Q HA -0.143 4.194 4.340 -0.005 0.000 0.205 226 Q C 1.904 177.728 176.000 -0.292 0.000 0.980 226 Q CA 1.185 56.845 55.803 -0.238 0.000 0.862 226 Q CB -0.364 28.249 28.738 -0.208 0.000 0.905 226 Q HN 0.557 nan 8.270 nan 0.000 0.429 227 G N 1.173 109.660 108.800 -0.521 0.000 2.408 227 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.217 227 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.217 227 G C 1.236 175.956 174.900 -0.300 0.000 1.150 227 G CA 0.512 45.379 45.100 -0.389 0.000 0.776 227 G HN 0.204 nan 8.290 nan 0.000 0.542 228 K N 0.114 120.287 120.400 -0.378 0.000 2.002 228 K HA -0.048 4.269 4.320 -0.005 0.000 0.209 228 K C 2.535 179.098 176.600 -0.063 0.000 1.048 228 K CA 1.276 57.311 56.287 -0.420 0.000 0.930 228 K CB -0.539 31.704 32.500 -0.430 0.000 0.714 228 K HN 0.182 nan 8.250 nan 0.000 0.438 229 V N 1.748 121.650 119.914 -0.020 0.000 2.453 229 V HA -0.262 3.855 4.120 -0.005 0.000 0.252 229 V C 2.164 178.304 176.094 0.076 0.000 1.068 229 V CA 1.865 64.201 62.300 0.060 0.000 1.070 229 V CB -0.544 31.306 31.823 0.045 0.000 0.664 229 V HN 0.303 nan 8.190 nan 0.000 0.461 230 E N 0.073 120.299 120.200 0.042 0.000 2.016 230 E HA -0.148 4.199 4.350 -0.005 0.000 0.190 230 E C 2.556 179.214 176.600 0.095 0.000 0.985 230 E CA 1.548 57.987 56.400 0.066 0.000 0.802 230 E CB -0.559 29.176 29.700 0.058 0.000 0.762 230 E HN 0.472 nan 8.360 nan 0.000 0.448 231 S N -0.649 115.101 115.700 0.084 0.000 2.382 231 S HA -0.122 4.344 4.470 -0.005 0.000 0.228 231 S C 2.022 176.813 174.600 0.318 0.000 1.027 231 S CA 1.572 59.881 58.200 0.182 0.000 0.991 231 S CB -0.320 62.966 63.200 0.145 0.000 0.823 231 S HN 0.199 nan 8.310 nan 0.000 0.469 232 S N 1.031 116.936 115.700 0.341 0.000 2.399 232 S HA -0.050 4.417 4.470 -0.005 0.000 0.231 232 S C 1.797 176.546 174.600 0.249 0.000 1.022 232 S CA 1.233 59.631 58.200 0.329 0.000 0.983 232 S CB -0.275 63.110 63.200 0.307 0.000 0.803 232 S HN 0.632 nan 8.310 nan 0.000 0.480 233 K N 1.319 121.835 120.400 0.193 0.000 2.007 233 K HA -0.141 4.176 4.320 -0.005 0.000 0.206 233 K C 1.863 178.559 176.600 0.160 0.000 1.047 233 K CA 1.513 57.891 56.287 0.151 0.000 0.937 233 K CB -0.285 32.280 32.500 0.109 0.000 0.718 233 K HN 0.078 nan 8.250 nan 0.000 0.438 234 D N 0.506 121.002 120.400 0.160 0.000 2.127 234 D HA -0.254 4.383 4.640 -0.005 0.000 0.190 234 D C 1.770 178.164 176.300 0.157 0.000 1.000 234 D CA 1.431 55.513 54.000 0.137 0.000 0.839 234 D CB -0.424 40.458 40.800 0.137 0.000 0.955 234 D HN 0.268 nan 8.370 nan 0.000 0.446 235 F N 0.927 120.927 119.950 0.083 0.000 2.111 235 F HA -0.263 4.261 4.527 -0.006 0.000 0.300 235 F C 2.312 178.135 175.800 0.038 0.000 1.088 235 F CA 1.688 59.725 58.000 0.061 0.000 1.243 235 F CB -0.460 38.577 39.000 0.062 0.000 0.996 235 F HN 0.099 nan 8.300 nan 0.000 0.483 236 L N -0.244 121.115 121.223 0.227 0.000 1.961 236 L HA -0.254 4.083 4.340 -0.005 0.000 0.210 236 L C 2.408 179.271 176.870 -0.011 0.000 1.072 236 L CA 1.396 56.305 54.840 0.116 0.000 0.749 236 L CB -0.622 41.523 42.059 0.143 0.000 0.889 236 L HN 0.109 nan 8.230 nan 0.000 0.432 237 I N 0.806 121.383 120.570 0.011 0.000 2.113 237 I HA -0.354 3.813 4.170 -0.005 0.000 0.242 237 I C 2.948 179.028 176.117 -0.060 0.000 1.064 237 I CA 1.769 63.062 61.300 -0.011 0.000 1.320 237 I CB -1.940 36.065 38.000 0.009 0.000 1.028 237 I HN 0.430 nan 8.210 nan 0.000 0.406 238 A N 0.067 122.829 122.820 -0.096 0.000 1.927 238 A HA -0.263 4.054 4.320 -0.005 0.000 0.220 238 A C 2.344 179.808 177.584 -0.200 0.000 1.185 238 A CA 2.666 54.613 52.037 -0.149 0.000 0.639 238 A CB -1.238 17.646 19.000 -0.193 0.000 0.820 238 A HN 0.483 nan 8.150 nan 0.000 0.451 239 T N 0.131 114.517 114.554 -0.279 0.000 3.007 239 T HA 0.065 4.412 4.350 -0.005 0.000 0.270 239 T C 1.151 175.780 174.700 -0.118 0.000 1.107 239 T CA 1.070 63.025 62.100 -0.242 0.000 1.118 239 T CB -0.261 68.450 68.868 -0.262 0.000 0.889 239 T HN 0.428 nan 8.240 nan 0.000 0.506 240 L N 0.096 121.266 121.223 -0.088 0.000 2.769 240 L HA 0.364 4.701 4.340 -0.005 0.000 0.240 240 L C 0.856 177.702 176.870 -0.041 0.000 1.163 240 L CA 0.030 54.841 54.840 -0.048 0.000 0.962 240 L CB -0.036 42.007 42.059 -0.027 0.000 1.258 240 L HN -0.016 nan 8.230 nan 0.000 0.513 241 K N 2.275 122.645 120.400 -0.051 0.000 2.360 241 K HA 0.300 4.617 4.320 -0.005 0.000 0.235 241 K C -1.781 174.799 176.600 -0.033 0.000 1.077 241 K CA -1.322 54.944 56.287 -0.035 0.000 1.035 241 K CB 1.045 33.525 32.500 -0.033 0.000 1.623 241 K HN -0.089 nan 8.250 nan 0.000 0.462 242 P HA 0.084 nan 4.420 nan 0.000 0.249 242 P C -0.179 177.112 177.300 -0.017 0.000 1.229 242 P CA -0.043 63.044 63.100 -0.022 0.000 0.788 242 P CB 0.250 31.939 31.700 -0.018 0.000 1.072 243 R N 0.000 120.491 120.500 -0.016 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 243 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535