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 2ga0_1_A DATA FIRST_RESID 38 DATA SEQUENCE VIDLATITKN ITDAVAFAKS VKDVHTLVKS IDELAKAIGK KIGANGLETD DATA SEQUENCE ADKNAKLISG AYSVISAVDT KLASLEKKVG ISDDLKGKIT TVKNASTSFL DATA SEQUENCE TKAKSKTADL GKDDVKDADA KTAIDIADTG AKDKGAEELI KLNTAIDALL DATA SEQUENCE TSAEAAVTAA INAL 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.093 176.094 -0.002 0.000 1.182 38 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 38 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 39 I N 1.622 122.191 120.570 -0.002 0.000 2.472 39 I HA 0.489 4.659 4.170 0.000 0.000 0.290 39 I C 0.394 176.510 176.117 -0.002 0.000 1.016 39 I CA 0.294 61.593 61.300 -0.002 0.000 1.348 39 I CB 1.416 39.415 38.000 -0.002 0.000 1.417 39 I HN 0.478 nan 8.210 nan 0.000 0.521 40 D N 6.592 126.991 120.400 -0.002 0.000 2.564 40 D HA 0.092 4.733 4.640 0.000 0.000 0.226 40 D C 1.177 177.476 176.300 -0.002 0.000 1.149 40 D CA -0.238 53.761 54.000 -0.002 0.000 0.994 40 D CB 0.299 41.097 40.800 -0.003 0.000 1.029 40 D HN 0.386 nan 8.370 nan 0.000 0.517 41 L N 2.912 124.134 121.223 -0.001 0.000 2.119 41 L HA -0.332 4.008 4.340 0.000 0.000 0.226 41 L C 2.135 179.004 176.870 -0.001 0.000 1.093 41 L CA 2.524 57.363 54.840 -0.001 0.000 0.806 41 L CB -0.912 41.147 42.059 -0.000 0.000 0.902 41 L HN 0.499 nan 8.230 nan 0.000 0.444 42 A N -2.704 120.116 122.820 -0.001 0.000 1.897 42 A HA -0.158 4.162 4.320 0.000 0.000 0.215 42 A C 2.227 179.811 177.584 -0.001 0.000 1.181 42 A CA 2.016 54.053 52.037 -0.001 0.000 0.620 42 A CB -0.872 18.127 19.000 -0.001 0.000 0.821 42 A HN 0.499 nan 8.150 nan 0.000 0.443 43 T N 0.232 114.784 114.554 -0.002 0.000 2.821 43 T HA -0.067 4.283 4.350 0.000 0.000 0.267 43 T C 1.790 176.488 174.700 -0.003 0.000 1.046 43 T CA 1.406 63.504 62.100 -0.003 0.000 1.139 43 T CB -0.352 68.514 68.868 -0.004 0.000 0.871 43 T HN 0.386 nan 8.240 nan 0.000 0.454 44 I N 0.849 121.418 120.570 -0.002 0.000 2.226 44 I HA -0.195 3.975 4.170 0.000 0.000 0.245 44 I C 2.785 178.902 176.117 0.001 0.000 1.100 44 I CA 1.108 62.407 61.300 -0.001 0.000 1.374 44 I CB -0.392 37.607 38.000 -0.001 0.000 1.057 44 I HN 0.229 nan 8.210 nan 0.000 0.413 45 T N 0.307 114.862 114.554 0.001 0.000 2.674 45 T HA -0.243 4.107 4.350 0.000 0.000 0.265 45 T C 2.034 176.737 174.700 0.004 0.000 1.039 45 T CA 1.409 63.511 62.100 0.003 0.000 1.150 45 T CB -0.127 68.742 68.868 0.002 0.000 0.864 45 T HN 0.225 nan 8.240 nan 0.000 0.427 46 K N 0.636 121.037 120.400 0.002 0.000 2.063 46 K HA -0.131 4.190 4.320 0.000 0.000 0.208 46 K C 2.038 178.640 176.600 0.003 0.000 1.048 46 K CA 1.705 57.994 56.287 0.003 0.000 0.928 46 K CB -0.268 32.232 32.500 0.000 0.000 0.713 46 K HN 0.327 nan 8.250 nan 0.000 0.442 47 N N 0.431 119.131 118.700 0.001 0.000 2.166 47 N HA -0.108 4.633 4.740 0.000 0.000 0.186 47 N C 1.847 177.361 175.510 0.007 0.000 1.019 47 N CA 1.125 54.175 53.050 -0.000 0.000 0.856 47 N CB -0.027 38.457 38.487 -0.005 0.000 0.993 47 N HN 0.139 nan 8.380 nan 0.000 0.426 48 I N -0.035 120.540 120.570 0.009 0.000 2.142 48 I HA -0.280 3.890 4.170 0.000 0.000 0.240 48 I C 2.277 178.406 176.117 0.020 0.000 1.078 48 I CA 1.109 62.417 61.300 0.013 0.000 1.343 48 I CB -0.353 37.652 38.000 0.009 0.000 1.046 48 I HN 0.154 nan 8.210 nan 0.000 0.405 49 T N 0.123 114.687 114.554 0.017 0.000 2.684 49 T HA -0.206 4.144 4.350 0.000 0.000 0.267 49 T C 1.533 176.252 174.700 0.032 0.000 1.036 49 T CA 1.873 63.986 62.100 0.021 0.000 1.148 49 T CB -0.265 68.612 68.868 0.015 0.000 0.863 49 T HN 0.307 nan 8.240 nan 0.000 0.436 50 D N 0.997 121.415 120.400 0.029 0.000 2.117 50 D HA -0.014 4.626 4.640 0.000 0.000 0.197 50 D C 2.274 178.618 176.300 0.074 0.000 0.987 50 D CA 1.252 55.277 54.000 0.041 0.000 0.829 50 D CB -0.505 40.304 40.800 0.014 0.000 0.961 50 D HN 0.433 nan 8.370 nan 0.000 0.460 51 A N 0.537 123.393 122.820 0.061 0.000 1.930 51 A HA -0.102 4.219 4.320 0.000 0.000 0.217 51 A C 2.499 180.153 177.584 0.118 0.000 1.175 51 A CA 1.031 53.126 52.037 0.095 0.000 0.627 51 A CB -0.563 18.472 19.000 0.057 0.000 0.815 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 V N -0.288 119.669 119.914 0.071 0.000 2.379 52 V HA -0.176 3.944 4.120 0.000 0.000 0.245 52 V C 3.024 179.150 176.094 0.053 0.000 1.044 52 V CA 1.733 64.063 62.300 0.050 0.000 1.036 52 V CB -1.144 30.696 31.823 0.028 0.000 0.664 52 V HN 0.590 nan 8.190 nan 0.000 0.453 53 A N -0.360 122.501 122.820 0.068 0.000 1.902 53 A HA -0.230 4.090 4.320 0.000 0.000 0.217 53 A C 2.110 179.748 177.584 0.091 0.000 1.181 53 A CA 1.899 53.974 52.037 0.064 0.000 0.623 53 A CB -0.720 18.317 19.000 0.062 0.000 0.818 53 A HN 0.501 nan 8.150 nan 0.000 0.443 54 F N 1.066 121.013 119.950 -0.005 0.000 2.126 54 F HA -0.109 4.419 4.527 0.000 0.000 0.299 54 F C 2.493 178.289 175.800 -0.006 0.000 1.096 54 F CA 1.137 59.134 58.000 -0.005 0.000 1.255 54 F CB -0.440 38.557 39.000 -0.006 0.000 0.997 54 F HN 0.244 nan 8.300 nan 0.000 0.479 55 A N 0.172 122.972 122.820 -0.033 0.000 1.930 55 A HA -0.208 4.112 4.320 0.000 0.000 0.217 55 A C 2.299 179.793 177.584 -0.150 0.000 1.175 55 A CA 1.694 53.656 52.037 -0.126 0.000 0.627 55 A CB -0.854 18.135 19.000 -0.019 0.000 0.815 55 A HN 0.481 nan 8.150 nan 0.000 0.443 56 K N 0.163 120.510 120.400 -0.089 0.000 2.001 56 K HA -0.194 4.126 4.320 0.000 0.000 0.214 56 K C 2.140 178.671 176.600 -0.115 0.000 1.050 56 K CA 2.083 58.325 56.287 -0.076 0.000 0.934 56 K CB -0.334 32.144 32.500 -0.037 0.000 0.718 56 K HN 0.400 nan 8.250 nan 0.000 0.443 57 S N 0.426 116.032 115.700 -0.157 0.000 2.359 57 S HA -0.136 4.335 4.470 0.000 0.000 0.224 57 S C 2.036 176.498 174.600 -0.231 0.000 1.035 57 S CA 1.499 59.592 58.200 -0.178 0.000 1.018 57 S CB -0.317 62.772 63.200 -0.186 0.000 0.876 57 S HN 0.195 nan 8.310 nan 0.000 0.448 58 V N 2.194 121.884 119.914 -0.374 0.000 2.261 58 V HA -0.152 3.968 4.120 0.000 0.000 0.246 58 V C 2.639 178.646 176.094 -0.144 0.000 1.047 58 V CA 1.500 63.613 62.300 -0.312 0.000 1.015 58 V CB -0.551 31.013 31.823 -0.433 0.000 0.642 58 V HN 0.299 nan 8.190 nan 0.000 0.446 59 K N 0.345 120.670 120.400 -0.126 0.000 2.074 59 K HA -0.270 4.051 4.320 0.000 0.000 0.209 59 K C 1.931 178.519 176.600 -0.020 0.000 1.048 59 K CA 2.321 58.575 56.287 -0.054 0.000 0.926 59 K CB -0.699 31.767 32.500 -0.057 0.000 0.713 59 K HN 0.694 nan 8.250 nan 0.000 0.444 60 D N -0.506 119.863 120.400 -0.051 0.000 2.117 60 D HA -0.117 4.524 4.640 0.000 0.000 0.197 60 D C 1.782 178.057 176.300 -0.042 0.000 0.987 60 D CA 1.220 55.195 54.000 -0.042 0.000 0.829 60 D CB 0.244 41.014 40.800 -0.049 0.000 0.961 60 D HN -0.031 nan 8.370 nan 0.000 0.460 61 V N 0.360 120.243 119.914 -0.052 0.000 2.343 61 V HA -0.243 3.878 4.120 0.000 0.000 0.247 61 V C 2.476 178.553 176.094 -0.028 0.000 1.051 61 V CA 1.995 64.264 62.300 -0.052 0.000 1.036 61 V CB -0.895 30.892 31.823 -0.061 0.000 0.654 61 V HN 0.487 nan 8.190 nan 0.000 0.451 62 H N 0.238 119.258 119.070 -0.084 0.000 2.421 62 H HA -0.145 4.411 4.556 0.000 0.000 0.298 62 H C 2.301 177.590 175.328 -0.065 0.000 1.087 62 H CA 2.026 58.031 56.048 -0.071 0.000 1.330 62 H CB 0.077 29.801 29.762 -0.063 0.000 1.388 62 H HN 0.409 nan 8.280 nan 0.000 0.526 63 T N 1.354 115.903 114.554 -0.008 0.000 2.812 63 T HA -0.043 4.307 4.350 0.000 0.000 0.264 63 T C 2.435 177.069 174.700 -0.109 0.000 1.042 63 T CA 0.782 62.852 62.100 -0.049 0.000 1.140 63 T CB -0.148 68.717 68.868 -0.005 0.000 0.870 63 T HN 0.226 nan 8.240 nan 0.000 0.445 64 L N 0.793 121.957 121.223 -0.100 0.000 2.042 64 L HA -0.116 4.224 4.340 0.000 0.000 0.210 64 L C 2.612 179.385 176.870 -0.161 0.000 1.076 64 L CA 1.041 55.812 54.840 -0.114 0.000 0.749 64 L CB -0.689 41.310 42.059 -0.101 0.000 0.893 64 L HN 0.171 nan 8.230 nan 0.000 0.432 65 V N -0.362 119.430 119.914 -0.203 0.000 2.270 65 V HA -0.272 3.848 4.120 0.000 0.000 0.245 65 V C 2.481 178.421 176.094 -0.257 0.000 1.043 65 V CA 1.696 63.849 62.300 -0.245 0.000 1.014 65 V CB -0.465 31.209 31.823 -0.249 0.000 0.645 65 V HN 0.310 nan 8.190 nan 0.000 0.447 66 K N 1.165 121.365 120.400 -0.333 0.000 2.160 66 K HA -0.184 4.137 4.320 0.000 0.000 0.206 66 K C 2.341 178.852 176.600 -0.148 0.000 1.047 66 K CA 1.633 57.767 56.287 -0.256 0.000 0.930 66 K CB -0.580 31.764 32.500 -0.260 0.000 0.720 66 K HN 0.660 nan 8.250 nan 0.000 0.450 67 S N 0.076 115.696 115.700 -0.133 0.000 2.442 67 S HA -0.101 4.369 4.470 0.000 0.000 0.236 67 S C 1.764 176.314 174.600 -0.082 0.000 1.007 67 S CA 0.903 59.049 58.200 -0.089 0.000 0.965 67 S CB -0.451 62.703 63.200 -0.078 0.000 0.773 67 S HN 0.181 nan 8.310 nan 0.000 0.504 68 I N 2.896 123.400 120.570 -0.109 0.000 2.423 68 I HA -0.133 4.037 4.170 0.000 0.000 0.254 68 I C 1.598 177.681 176.117 -0.056 0.000 1.151 68 I CA 1.145 62.390 61.300 -0.092 0.000 1.421 68 I CB -1.613 36.301 38.000 -0.145 0.000 1.079 68 I HN 0.264 nan 8.210 nan 0.000 0.431 69 D N 0.896 121.260 120.400 -0.061 0.000 2.219 69 D HA -0.136 4.505 4.640 0.000 0.000 0.205 69 D C 2.096 178.380 176.300 -0.026 0.000 0.970 69 D CA 0.784 54.761 54.000 -0.037 0.000 0.851 69 D CB -0.044 40.732 40.800 -0.041 0.000 0.943 69 D HN 0.342 nan 8.370 nan 0.000 0.488 70 E N 0.452 120.633 120.200 -0.031 0.000 2.072 70 E HA -0.035 4.315 4.350 0.000 0.000 0.190 70 E C 2.484 179.076 176.600 -0.013 0.000 0.982 70 E CA 0.239 56.627 56.400 -0.020 0.000 0.803 70 E CB -0.309 29.378 29.700 -0.022 0.000 0.755 70 E HN 0.357 nan 8.360 nan 0.000 0.453 71 L N 0.630 121.844 121.223 -0.015 0.000 2.083 71 L HA -0.099 4.241 4.340 0.000 0.000 0.209 71 L C 2.536 179.409 176.870 0.005 0.000 1.083 71 L CA 1.109 55.946 54.840 -0.004 0.000 0.752 71 L CB -0.663 41.395 42.059 -0.002 0.000 0.899 71 L HN 0.047 nan 8.230 nan 0.000 0.433 72 A N 0.384 123.207 122.820 0.005 0.000 1.972 72 A HA -0.209 4.111 4.320 0.000 0.000 0.219 72 A C 2.268 179.857 177.584 0.009 0.000 1.169 72 A CA 1.542 53.586 52.037 0.012 0.000 0.635 72 A CB -0.357 18.651 19.000 0.013 0.000 0.810 72 A HN 0.334 nan 8.150 nan 0.000 0.446 73 K N -0.303 120.099 120.400 0.003 0.000 2.360 73 K HA -0.007 4.313 4.320 0.000 0.000 0.201 73 K C 1.765 178.368 176.600 0.004 0.000 1.046 73 K CA 0.909 57.198 56.287 0.003 0.000 0.945 73 K CB -0.200 32.299 32.500 -0.001 0.000 0.750 73 K HN 0.464 nan 8.250 nan 0.000 0.464 74 A N 0.890 123.713 122.820 0.005 0.000 2.238 74 A HA 0.121 4.441 4.320 0.000 0.000 0.210 74 A C 0.719 178.308 177.584 0.009 0.000 1.179 74 A CA -0.206 51.835 52.037 0.006 0.000 0.827 74 A CB -0.163 18.840 19.000 0.006 0.000 0.856 74 A HN 0.116 nan 8.150 nan 0.000 0.488 75 I N 0.820 121.397 120.570 0.012 0.000 2.741 75 I HA 0.121 4.292 4.170 0.000 0.000 0.288 75 I C 1.525 177.648 176.117 0.010 0.000 1.192 75 I CA 1.290 62.598 61.300 0.013 0.000 1.426 75 I CB 0.051 38.061 38.000 0.016 0.000 1.367 75 I HN 0.456 nan 8.210 nan 0.000 0.563 76 G N 4.943 113.749 108.800 0.009 0.000 2.249 76 G HA2 -0.250 3.711 3.960 0.000 0.000 0.273 76 G HA3 -0.250 3.711 3.960 0.000 0.000 0.273 76 G C 0.019 174.923 174.900 0.006 0.000 1.036 76 G CA -0.094 45.010 45.100 0.007 0.000 0.824 76 G HN 0.579 nan 8.290 nan 0.000 0.504 77 K N 0.010 120.414 120.400 0.006 0.000 2.371 77 K HA 0.464 4.784 4.320 0.000 0.000 0.251 77 K C 0.234 176.836 176.600 0.004 0.000 0.934 77 K CA -0.846 55.444 56.287 0.004 0.000 0.798 77 K CB 2.395 34.898 32.500 0.004 0.000 1.204 77 K HN 0.522 nan 8.250 nan 0.000 0.427 78 K N 1.687 122.089 120.400 0.003 0.000 2.166 78 K HA 0.468 4.788 4.320 0.000 0.000 0.245 78 K C -0.302 176.300 176.600 0.002 0.000 0.967 78 K CA -0.720 55.569 56.287 0.003 0.000 0.863 78 K CB 0.959 33.461 32.500 0.002 0.000 1.107 78 K HN 0.401 nan 8.250 nan 0.000 0.436 79 I N 1.911 122.483 120.570 0.002 0.000 2.471 79 I HA 0.202 4.373 4.170 0.000 0.000 0.286 79 I C 0.603 176.721 176.117 0.001 0.000 1.079 79 I CA 0.145 61.446 61.300 0.002 0.000 1.398 79 I CB 1.036 39.037 38.000 0.001 0.000 1.403 79 I HN 0.817 nan 8.210 nan 0.000 0.530 80 G N 3.335 112.136 108.800 0.001 0.000 2.685 80 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 80 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 80 G C 0.657 175.558 174.900 0.001 0.000 1.277 80 G CA -0.240 44.860 45.100 0.001 0.000 0.986 80 G HN 0.690 nan 8.290 nan 0.000 0.487 81 A N -0.237 122.584 122.820 0.001 0.000 2.084 81 A HA -0.067 4.254 4.320 0.000 0.000 0.221 81 A C 1.604 179.188 177.584 0.000 0.000 1.161 81 A CA 1.563 53.601 52.037 0.001 0.000 0.653 81 A CB -0.166 18.834 19.000 0.000 0.000 0.802 81 A HN 0.468 nan 8.150 nan 0.000 0.457 82 N N -1.250 117.450 118.700 0.001 0.000 2.197 82 N HA 0.346 5.086 4.740 0.000 0.000 0.228 82 N C 0.507 176.017 175.510 0.000 0.000 1.212 82 N CA 0.963 54.014 53.050 0.000 0.000 0.883 82 N CB 1.181 39.669 38.487 0.000 0.000 1.107 82 N HN 0.597 nan 8.380 nan 0.000 0.519 83 G N 0.366 109.166 108.800 0.000 0.000 2.343 83 G HA2 -0.083 3.877 3.960 0.000 0.000 0.562 83 G HA3 -0.083 3.877 3.960 0.000 0.000 0.562 83 G C -1.153 173.748 174.900 0.001 0.000 1.269 83 G CA -1.004 44.097 45.100 0.000 0.000 1.011 83 G HN 0.052 nan 8.290 nan 0.000 0.498 84 L N 1.227 122.450 121.223 0.001 0.000 2.453 84 L HA 0.473 4.813 4.340 0.000 0.000 0.272 84 L C 0.943 177.814 176.870 0.002 0.000 1.182 84 L CA 0.320 55.161 54.840 0.001 0.000 0.858 84 L CB 0.472 42.532 42.059 0.002 0.000 1.120 84 L HN 0.849 nan 8.230 nan 0.000 0.474 85 E N 0.708 120.909 120.200 0.002 0.000 2.433 85 E HA 0.431 4.781 4.350 0.000 0.000 0.273 85 E C -1.222 175.379 176.600 0.002 0.000 0.950 85 E CA -1.035 55.366 56.400 0.002 0.000 0.796 85 E CB 1.137 30.838 29.700 0.002 0.000 1.330 85 E HN 0.296 nan 8.360 nan 0.000 0.455 86 T N 1.170 115.725 114.554 0.002 0.000 2.888 86 T HA 0.195 4.545 4.350 0.000 0.000 0.301 86 T C -0.801 173.900 174.700 0.002 0.000 1.001 86 T CA 0.530 62.632 62.100 0.003 0.000 1.147 86 T CB 0.036 68.906 68.868 0.002 0.000 0.931 86 T HN 0.553 nan 8.240 nan 0.000 0.541 87 D N 1.879 122.280 120.400 0.003 0.000 2.445 87 D HA 0.368 5.009 4.640 0.000 0.000 0.236 87 D C -0.060 176.242 176.300 0.003 0.000 1.315 87 D CA -0.437 53.565 54.000 0.003 0.000 0.924 87 D CB 0.093 40.894 40.800 0.002 0.000 1.447 87 D HN 0.677 nan 8.370 nan 0.000 0.532 88 A N 3.134 125.955 122.820 0.003 0.000 2.587 88 A HA 0.390 4.710 4.320 0.000 0.000 0.233 88 A C 0.608 178.194 177.584 0.003 0.000 1.049 88 A CA 0.919 52.958 52.037 0.003 0.000 0.754 88 A CB 0.107 19.108 19.000 0.003 0.000 0.977 88 A HN 0.731 nan 8.150 nan 0.000 0.509 89 D N -0.404 119.998 120.400 0.004 0.000 3.905 89 D HA -0.161 4.479 4.640 0.000 0.000 0.274 89 D C 0.025 176.327 176.300 0.004 0.000 2.034 89 D CA 1.348 55.350 54.000 0.004 0.000 1.180 89 D CB -0.708 40.093 40.800 0.002 0.000 0.918 89 D HN 0.943 nan 8.370 nan 0.000 1.125 90 K N -0.309 120.092 120.400 0.002 0.000 3.257 90 K HA -0.192 4.128 4.320 0.000 0.000 0.270 90 K C 0.254 176.856 176.600 0.004 0.000 0.984 90 K CA 0.863 57.151 56.287 0.002 0.000 0.739 90 K CB -1.346 31.155 32.500 0.002 0.000 1.351 90 K HN 0.316 nan 8.250 nan 0.000 0.463 91 N N -0.646 118.058 118.700 0.006 0.000 2.236 91 N HA 0.110 4.851 4.740 0.000 0.000 0.196 91 N C 1.636 177.154 175.510 0.013 0.000 1.114 91 N CA 0.696 53.752 53.050 0.011 0.000 0.859 91 N CB 0.376 38.872 38.487 0.014 0.000 0.982 91 N HN 0.429 nan 8.380 nan 0.000 0.493 92 A N 1.783 124.606 122.820 0.006 0.000 1.884 92 A HA -0.229 4.091 4.320 0.000 0.000 0.219 92 A C 2.182 179.771 177.584 0.009 0.000 1.197 92 A CA 1.732 53.771 52.037 0.003 0.000 0.637 92 A CB -0.254 18.742 19.000 -0.008 0.000 0.827 92 A HN 0.039 nan 8.150 nan 0.000 0.450 93 K N -0.958 119.448 120.400 0.010 0.000 2.155 93 K HA 0.033 4.354 4.320 0.000 0.000 0.203 93 K C 1.754 178.370 176.600 0.027 0.000 1.052 93 K CA 0.889 57.184 56.287 0.014 0.000 0.948 93 K CB -0.576 31.930 32.500 0.010 0.000 0.728 93 K HN 0.428 nan 8.250 nan 0.000 0.448 94 L N 0.638 121.877 121.223 0.027 0.000 2.046 94 L HA -0.121 4.219 4.340 0.000 0.000 0.208 94 L C 1.527 178.430 176.870 0.056 0.000 1.077 94 L CA 1.610 56.471 54.840 0.035 0.000 0.747 94 L CB -0.329 41.747 42.059 0.028 0.000 0.896 94 L HN 0.071 nan 8.230 nan 0.000 0.432 95 I N -1.096 119.511 120.570 0.061 0.000 2.394 95 I HA -0.177 3.994 4.170 0.000 0.000 0.251 95 I C 2.500 178.696 176.117 0.133 0.000 1.136 95 I CA 1.044 62.404 61.300 0.100 0.000 1.425 95 I CB -1.766 36.282 38.000 0.080 0.000 1.079 95 I HN 0.218 nan 8.210 nan 0.000 0.425 96 S N 1.237 116.988 115.700 0.085 0.000 2.368 96 S HA -0.109 4.361 4.470 0.000 0.000 0.225 96 S C 2.204 176.894 174.600 0.150 0.000 1.030 96 S CA 1.367 59.624 58.200 0.095 0.000 0.999 96 S CB -0.695 62.526 63.200 0.035 0.000 0.844 96 S HN 0.608 nan 8.310 nan 0.000 0.459 97 G N 1.494 110.353 108.800 0.099 0.000 2.459 97 G HA2 -0.165 3.796 3.960 0.000 0.000 0.217 97 G HA3 -0.165 3.796 3.960 0.000 0.000 0.217 97 G C 1.597 176.548 174.900 0.085 0.000 1.183 97 G CA 1.071 46.218 45.100 0.078 0.000 0.776 97 G HN 0.591 nan 8.290 nan 0.000 0.552 98 A N -0.153 122.726 122.820 0.097 0.000 1.908 98 A HA -0.076 4.245 4.320 0.000 0.000 0.218 98 A C 2.223 179.865 177.584 0.096 0.000 1.181 98 A CA 1.820 53.896 52.037 0.066 0.000 0.627 98 A CB -0.769 18.287 19.000 0.094 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 Y N 0.586 120.951 120.300 0.107 0.000 2.128 99 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 99 Y C 2.970 178.909 175.900 0.065 0.000 1.154 99 Y CA 2.028 60.218 58.100 0.150 0.000 1.149 99 Y CB -0.460 38.082 38.460 0.138 0.000 0.976 99 Y HN 0.321 nan 8.280 nan 0.000 0.505 100 S N -0.963 114.866 115.700 0.216 0.000 2.359 100 S HA -0.203 4.267 4.470 0.000 0.000 0.224 100 S C 2.037 176.622 174.600 -0.025 0.000 1.035 100 S CA 1.610 59.872 58.200 0.103 0.000 1.018 100 S CB -0.810 62.451 63.200 0.101 0.000 0.876 100 S HN 0.326 nan 8.310 nan 0.000 0.448 101 V N 2.349 122.237 119.914 -0.043 0.000 2.295 101 V HA -0.138 3.982 4.120 0.000 0.000 0.246 101 V C 2.292 178.294 176.094 -0.154 0.000 1.049 101 V CA 1.423 63.670 62.300 -0.089 0.000 1.024 101 V CB -0.557 31.214 31.823 -0.087 0.000 0.648 101 V HN 0.495 nan 8.190 nan 0.000 0.447 102 I N 0.170 120.600 120.570 -0.234 0.000 2.493 102 I HA -0.120 4.050 4.170 0.000 0.000 0.254 102 I C 2.504 178.470 176.117 -0.251 0.000 1.160 102 I CA 1.196 62.315 61.300 -0.301 0.000 1.445 102 I CB -1.365 36.333 38.000 -0.504 0.000 1.086 102 I HN 0.284 nan 8.210 nan 0.000 0.433 103 S N 1.353 116.890 115.700 -0.271 0.000 2.368 103 S HA -0.143 4.327 4.470 0.000 0.000 0.225 103 S C 2.282 176.817 174.600 -0.107 0.000 1.030 103 S CA 1.405 59.489 58.200 -0.194 0.000 0.999 103 S CB -0.238 62.882 63.200 -0.133 0.000 0.844 103 S HN 0.558 nan 8.310 nan 0.000 0.459 104 A N 1.210 123.973 122.820 -0.094 0.000 1.873 104 A HA -0.031 4.289 4.320 0.000 0.000 0.215 104 A C 2.352 179.893 177.584 -0.071 0.000 1.186 104 A CA 1.450 53.448 52.037 -0.065 0.000 0.616 104 A CB -1.065 17.902 19.000 -0.056 0.000 0.823 104 A HN 0.307 nan 8.150 nan 0.000 0.442 105 V N 0.623 120.480 119.914 -0.096 0.000 2.250 105 V HA -0.362 3.759 4.120 0.000 0.000 0.250 105 V C 2.372 178.421 176.094 -0.075 0.000 1.060 105 V CA 2.791 65.034 62.300 -0.094 0.000 1.030 105 V CB -0.876 30.869 31.823 -0.129 0.000 0.643 105 V HN 0.774 nan 8.190 nan 0.000 0.445 106 D N -0.920 119.430 120.400 -0.083 0.000 2.123 106 D HA -0.176 4.464 4.640 0.000 0.000 0.196 106 D C 2.143 178.422 176.300 -0.035 0.000 0.992 106 D CA 1.916 55.883 54.000 -0.055 0.000 0.833 106 D CB -0.088 40.675 40.800 -0.061 0.000 0.954 106 D HN 0.454 nan 8.370 nan 0.000 0.455 107 T N -0.481 114.051 114.554 -0.037 0.000 2.777 107 T HA -0.099 4.252 4.350 0.000 0.000 0.266 107 T C 1.853 176.543 174.700 -0.018 0.000 1.040 107 T CA 1.111 63.198 62.100 -0.021 0.000 1.141 107 T CB -0.156 68.701 68.868 -0.019 0.000 0.868 107 T HN 0.101 nan 8.240 nan 0.000 0.444 108 K N 0.680 121.063 120.400 -0.027 0.000 2.057 108 K HA 0.046 4.367 4.320 0.000 0.000 0.207 108 K C 2.123 178.712 176.600 -0.018 0.000 1.049 108 K CA 1.035 57.306 56.287 -0.026 0.000 0.931 108 K CB -0.327 32.149 32.500 -0.040 0.000 0.714 108 K HN 0.248 nan 8.250 nan 0.000 0.440 109 L N -0.014 121.197 121.223 -0.020 0.000 2.141 109 L HA -0.144 4.196 4.340 0.000 0.000 0.209 109 L C 2.412 179.288 176.870 0.011 0.000 1.094 109 L CA 1.007 55.845 54.840 -0.004 0.000 0.763 109 L CB -0.491 41.563 42.059 -0.008 0.000 0.908 109 L HN 0.212 nan 8.230 nan 0.000 0.437 110 A N -0.583 122.240 122.820 0.005 0.000 1.972 110 A HA -0.238 4.083 4.320 0.000 0.000 0.219 110 A C 2.562 180.156 177.584 0.017 0.000 1.169 110 A CA 2.082 54.126 52.037 0.011 0.000 0.635 110 A CB -0.576 18.428 19.000 0.006 0.000 0.810 110 A HN 0.438 nan 8.150 nan 0.000 0.446 111 S N -0.701 115.008 115.700 0.015 0.000 2.377 111 S HA -0.023 4.447 4.470 0.000 0.000 0.223 111 S C 1.985 176.608 174.600 0.038 0.000 1.030 111 S CA 1.017 59.230 58.200 0.021 0.000 0.970 111 S CB -0.497 62.712 63.200 0.014 0.000 0.830 111 S HN 0.464 nan 8.310 nan 0.000 0.473 112 L N 1.392 122.642 121.223 0.045 0.000 2.013 112 L HA -0.150 4.191 4.340 0.000 0.000 0.212 112 L C 2.867 179.798 176.870 0.102 0.000 1.073 112 L CA 2.020 56.914 54.840 0.091 0.000 0.753 112 L CB -0.583 41.525 42.059 0.082 0.000 0.890 112 L HN 0.474 nan 8.230 nan 0.000 0.432 113 E N -0.337 119.905 120.200 0.069 0.000 2.187 113 E HA -0.310 4.040 4.350 0.000 0.000 0.199 113 E C 1.829 178.454 176.600 0.042 0.000 1.004 113 E CA 1.471 57.904 56.400 0.055 0.000 0.813 113 E CB 0.061 29.782 29.700 0.036 0.000 0.736 113 E HN 0.315 nan 8.360 nan 0.000 0.468 114 K N 0.560 120.984 120.400 0.040 0.000 2.393 114 K HA 0.054 4.374 4.320 0.000 0.000 0.193 114 K C 0.360 176.978 176.600 0.029 0.000 1.026 114 K CA -0.059 56.245 56.287 0.029 0.000 1.064 114 K CB 0.351 32.865 32.500 0.024 0.000 0.833 114 K HN -0.131 nan 8.250 nan 0.000 0.521 115 K N 1.266 121.693 120.400 0.045 0.000 2.448 115 K HA 0.033 4.354 4.320 0.000 0.000 0.278 115 K C -0.430 176.175 176.600 0.008 0.000 1.009 115 K CA -0.279 56.033 56.287 0.042 0.000 0.995 115 K CB 0.594 33.145 32.500 0.084 0.000 0.917 115 K HN -0.175 nan 8.250 nan 0.000 0.481 116 V N 1.937 121.852 119.914 0.002 0.000 2.785 116 V HA 0.399 4.519 4.120 0.000 0.000 0.300 116 V C 1.322 177.395 176.094 -0.034 0.000 1.062 116 V CA 0.036 62.327 62.300 -0.014 0.000 1.029 116 V CB 0.832 32.650 31.823 -0.009 0.000 1.024 116 V HN 1.099 nan 8.190 nan 0.000 0.477 117 G N 2.097 110.870 108.800 -0.044 0.000 2.179 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 117 G C 0.132 174.970 174.900 -0.103 0.000 0.977 117 G CA 0.082 45.146 45.100 -0.060 0.000 0.641 117 G HN 0.583 nan 8.290 nan 0.000 0.533 118 I N 2.274 122.764 120.570 -0.132 0.000 2.752 118 I HA 0.223 4.393 4.170 0.000 0.000 0.287 118 I C 1.597 177.625 176.117 -0.147 0.000 1.188 118 I CA 0.520 61.693 61.300 -0.212 0.000 1.427 118 I CB 0.679 38.552 38.000 -0.211 0.000 1.365 118 I HN 0.533 nan 8.210 nan 0.000 0.585 119 S N 4.273 119.877 115.700 -0.159 0.000 2.585 119 S HA 0.097 4.567 4.470 0.000 0.000 0.273 119 S C 0.856 175.411 174.600 -0.075 0.000 1.339 119 S CA -0.577 57.564 58.200 -0.098 0.000 1.028 119 S CB 1.221 64.369 63.200 -0.087 0.000 0.906 119 S HN 0.537 nan 8.310 nan 0.000 0.528 120 D N 1.147 121.518 120.400 -0.047 0.000 2.133 120 D HA -0.160 4.480 4.640 0.000 0.000 0.195 120 D C 1.506 177.792 176.300 -0.023 0.000 0.997 120 D CA 1.496 55.478 54.000 -0.030 0.000 0.840 120 D CB -0.451 40.337 40.800 -0.021 0.000 0.947 120 D HN 0.806 nan 8.370 nan 0.000 0.452 121 D N 0.460 120.846 120.400 -0.025 0.000 2.106 121 D HA -0.163 4.477 4.640 0.000 0.000 0.191 121 D C 2.337 178.633 176.300 -0.007 0.000 0.997 121 D CA 0.757 54.748 54.000 -0.013 0.000 0.834 121 D CB -0.152 40.640 40.800 -0.014 0.000 0.956 121 D HN 0.202 nan 8.370 nan 0.000 0.448 122 L N 0.320 121.526 121.223 -0.029 0.000 2.093 122 L HA -0.144 4.196 4.340 0.000 0.000 0.208 122 L C 2.809 179.696 176.870 0.027 0.000 1.085 122 L CA 0.916 55.752 54.840 -0.006 0.000 0.755 122 L CB -0.335 41.649 42.059 -0.125 0.000 0.904 122 L HN 0.053 nan 8.230 nan 0.000 0.435 123 K N 0.058 120.453 120.400 -0.008 0.000 2.032 123 K HA -0.180 4.140 4.320 0.000 0.000 0.209 123 K C 2.008 178.626 176.600 0.030 0.000 1.048 123 K CA 1.535 57.831 56.287 0.015 0.000 0.927 123 K CB -0.333 32.164 32.500 -0.006 0.000 0.712 123 K HN 0.360 nan 8.250 nan 0.000 0.441 124 G N 1.098 109.909 108.800 0.019 0.000 2.440 124 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 124 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 124 G C 1.321 176.241 174.900 0.033 0.000 1.154 124 G CA 0.912 46.026 45.100 0.022 0.000 0.767 124 G HN 0.296 nan 8.290 nan 0.000 0.552 125 K N -0.300 120.125 120.400 0.042 0.000 2.097 125 K HA 0.015 4.335 4.320 0.000 0.000 0.206 125 K C 2.411 179.049 176.600 0.063 0.000 1.049 125 K CA 0.851 57.169 56.287 0.053 0.000 0.933 125 K CB -0.199 32.340 32.500 0.065 0.000 0.717 125 K HN 0.339 nan 8.250 nan 0.000 0.442 126 I N 0.487 121.107 120.570 0.083 0.000 2.252 126 I HA -0.255 3.915 4.170 0.000 0.000 0.245 126 I C 2.172 178.319 176.117 0.050 0.000 1.102 126 I CA 1.256 62.604 61.300 0.080 0.000 1.385 126 I CB -0.322 37.745 38.000 0.113 0.000 1.064 126 I HN 0.115 nan 8.210 nan 0.000 0.414 127 T N -0.141 114.439 114.554 0.042 0.000 2.746 127 T HA -0.181 4.169 4.350 0.000 0.000 0.267 127 T C 1.924 176.640 174.700 0.027 0.000 1.039 127 T CA 2.031 64.150 62.100 0.031 0.000 1.142 127 T CB -0.395 68.488 68.868 0.026 0.000 0.866 127 T HN 0.369 nan 8.240 nan 0.000 0.444 128 T N 1.885 116.456 114.554 0.029 0.000 2.720 128 T HA -0.100 4.251 4.350 0.000 0.000 0.268 128 T C 2.159 176.874 174.700 0.025 0.000 1.037 128 T CA 1.109 63.224 62.100 0.026 0.000 1.144 128 T CB -0.510 68.374 68.868 0.026 0.000 0.864 128 T HN 0.198 nan 8.240 nan 0.000 0.444 129 V N 1.319 121.248 119.914 0.025 0.000 2.270 129 V HA -0.131 3.989 4.120 0.000 0.000 0.245 129 V C 2.511 178.611 176.094 0.010 0.000 1.043 129 V CA 1.490 63.800 62.300 0.016 0.000 1.014 129 V CB -0.521 31.310 31.823 0.013 0.000 0.645 129 V HN 0.385 nan 8.190 nan 0.000 0.447 130 K N 0.069 120.476 120.400 0.013 0.000 2.103 130 K HA -0.223 4.097 4.320 0.000 0.000 0.207 130 K C 2.092 178.701 176.600 0.015 0.000 1.048 130 K CA 1.593 57.885 56.287 0.009 0.000 0.930 130 K CB -0.185 32.323 32.500 0.013 0.000 0.716 130 K HN 0.426 nan 8.250 nan 0.000 0.444 131 N N 0.763 119.475 118.700 0.021 0.000 2.069 131 N HA -0.165 4.576 4.740 0.000 0.000 0.191 131 N C 1.638 177.169 175.510 0.033 0.000 1.031 131 N CA 1.514 54.579 53.050 0.025 0.000 0.852 131 N CB -0.436 38.066 38.487 0.024 0.000 1.018 131 N HN 0.243 nan 8.380 nan 0.000 0.423 132 A N 0.569 123.409 122.820 0.033 0.000 1.902 132 A HA -0.142 4.178 4.320 0.000 0.000 0.217 132 A C 2.416 180.038 177.584 0.062 0.000 1.181 132 A CA 2.194 54.259 52.037 0.046 0.000 0.623 132 A CB -0.822 18.199 19.000 0.034 0.000 0.818 132 A HN 0.482 nan 8.150 nan 0.000 0.443 133 S N -1.364 114.353 115.700 0.028 0.000 2.387 133 S HA -0.124 4.347 4.470 0.000 0.000 0.226 133 S C 1.880 176.516 174.600 0.060 0.000 1.026 133 S CA 1.798 60.009 58.200 0.019 0.000 0.972 133 S CB -1.081 62.090 63.200 -0.047 0.000 0.814 133 S HN 0.439 nan 8.310 nan 0.000 0.477 134 T N 2.143 116.723 114.554 0.043 0.000 2.684 134 T HA -0.081 4.269 4.350 0.000 0.000 0.267 134 T C 2.092 176.835 174.700 0.072 0.000 1.036 134 T CA 1.645 63.774 62.100 0.048 0.000 1.148 134 T CB -0.806 68.082 68.868 0.033 0.000 0.863 134 T HN 0.505 nan 8.240 nan 0.000 0.436 135 S N 0.272 116.016 115.700 0.073 0.000 2.372 135 S HA -0.149 4.321 4.470 0.000 0.000 0.227 135 S C 1.637 176.292 174.600 0.092 0.000 1.044 135 S CA 1.533 59.776 58.200 0.070 0.000 1.050 135 S CB -0.531 62.710 63.200 0.068 0.000 0.901 135 S HN 0.530 nan 8.310 nan 0.000 0.447 136 F N 1.780 121.726 119.950 -0.007 0.000 2.075 136 F HA -0.103 4.424 4.527 0.000 0.000 0.297 136 F C 1.845 177.658 175.800 0.022 0.000 1.113 136 F CA 1.562 59.561 58.000 -0.003 0.000 1.218 136 F CB -0.360 38.622 39.000 -0.030 0.000 0.984 136 F HN 0.147 nan 8.300 nan 0.000 0.472 137 L N -0.435 120.949 121.223 0.269 0.000 2.042 137 L HA -0.246 4.094 4.340 0.000 0.000 0.210 137 L C 2.369 179.338 176.870 0.165 0.000 1.076 137 L CA 1.810 56.774 54.840 0.206 0.000 0.749 137 L CB -1.433 40.652 42.059 0.043 0.000 0.893 137 L HN 0.146 nan 8.230 nan 0.000 0.432 138 T N -0.453 114.151 114.554 0.083 0.000 2.684 138 T HA -0.248 4.102 4.350 0.000 0.000 0.267 138 T C 1.932 176.625 174.700 -0.011 0.000 1.036 138 T CA 1.869 63.995 62.100 0.043 0.000 1.148 138 T CB -0.156 68.731 68.868 0.031 0.000 0.863 138 T HN 0.128 nan 8.240 nan 0.000 0.436 139 K N 1.867 122.223 120.400 -0.074 0.000 2.025 139 K HA 0.141 4.461 4.320 0.000 0.000 0.207 139 K C 2.285 178.792 176.600 -0.155 0.000 1.049 139 K CA 1.555 57.767 56.287 -0.125 0.000 0.933 139 K CB -0.934 31.461 32.500 -0.175 0.000 0.714 139 K HN 0.221 nan 8.250 nan 0.000 0.438 140 A N 1.294 123.975 122.820 -0.230 0.000 1.865 140 A HA -0.216 4.104 4.320 0.000 0.000 0.217 140 A C 2.055 179.594 177.584 -0.075 0.000 1.191 140 A CA 2.154 54.091 52.037 -0.166 0.000 0.623 140 A CB -0.620 18.339 19.000 -0.067 0.000 0.826 140 A HN 0.420 nan 8.150 nan 0.000 0.444 141 K N -0.079 120.315 120.400 -0.009 0.000 2.074 141 K HA -0.184 4.136 4.320 0.000 0.000 0.209 141 K C 2.432 179.003 176.600 -0.048 0.000 1.048 141 K CA 1.759 58.023 56.287 -0.040 0.000 0.926 141 K CB -0.294 32.220 32.500 0.022 0.000 0.713 141 K HN 0.622 nan 8.250 nan 0.000 0.444 142 S N 0.989 116.665 115.700 -0.041 0.000 2.423 142 S HA -0.078 4.392 4.470 0.000 0.000 0.231 142 S C 1.241 175.813 174.600 -0.047 0.000 1.014 142 S CA 0.942 59.119 58.200 -0.039 0.000 0.965 142 S CB 0.077 63.256 63.200 -0.035 0.000 0.785 142 S HN 0.113 nan 8.310 nan 0.000 0.495 143 K N 1.534 121.896 120.400 -0.062 0.000 2.675 143 K HA 0.156 4.476 4.320 0.000 0.000 0.213 143 K C 1.287 177.851 176.600 -0.059 0.000 1.074 143 K CA 0.223 56.474 56.287 -0.059 0.000 1.172 143 K CB -0.129 32.330 32.500 -0.068 0.000 0.927 143 K HN 0.402 nan 8.250 nan 0.000 0.471 144 T N 1.146 115.663 114.554 -0.062 0.000 2.665 144 T HA -0.202 4.148 4.350 0.000 0.000 0.268 144 T C 1.858 176.527 174.700 -0.051 0.000 1.035 144 T CA 1.911 63.971 62.100 -0.067 0.000 1.151 144 T CB 0.064 68.890 68.868 -0.070 0.000 0.862 144 T HN 0.408 nan 8.240 nan 0.000 0.438 145 A N 0.814 123.610 122.820 -0.040 0.000 2.070 145 A HA -0.080 4.240 4.320 0.000 0.000 0.220 145 A C 2.075 179.642 177.584 -0.029 0.000 1.159 145 A CA 1.890 53.908 52.037 -0.032 0.000 0.656 145 A CB -0.383 18.602 19.000 -0.026 0.000 0.800 145 A HN 0.610 nan 8.150 nan 0.000 0.453 146 D N -0.783 119.598 120.400 -0.032 0.000 2.324 146 D HA 0.103 4.744 4.640 0.000 0.000 0.212 146 D C 1.710 177.994 176.300 -0.027 0.000 0.984 146 D CA 0.611 54.595 54.000 -0.027 0.000 0.885 146 D CB 0.068 40.852 40.800 -0.028 0.000 0.996 146 D HN 0.438 nan 8.370 nan 0.000 0.505 147 L N -0.027 121.175 121.223 -0.035 0.000 2.556 147 L HA 0.239 4.580 4.340 0.000 0.000 0.226 147 L C 2.015 178.865 176.870 -0.035 0.000 1.089 147 L CA 0.422 55.243 54.840 -0.032 0.000 0.864 147 L CB 0.437 42.471 42.059 -0.041 0.000 1.067 147 L HN -0.011 nan 8.230 nan 0.000 0.477 148 G N 0.322 109.096 108.800 -0.043 0.000 3.159 148 G HA2 0.030 3.991 3.960 0.000 0.000 0.232 148 G HA3 0.030 3.991 3.960 0.000 0.000 0.232 148 G C 0.553 175.434 174.900 -0.032 0.000 1.116 148 G CA -0.309 44.764 45.100 -0.045 0.000 0.767 148 G HN 0.261 nan 8.290 nan 0.000 0.547 149 K N 0.358 120.743 120.400 -0.025 0.000 2.286 149 K HA 0.145 4.465 4.320 0.000 0.000 0.256 149 K C -0.163 176.428 176.600 -0.015 0.000 0.999 149 K CA -0.177 56.099 56.287 -0.019 0.000 0.908 149 K CB 1.100 33.590 32.500 -0.017 0.000 0.981 149 K HN -0.194 nan 8.250 nan 0.000 0.500 150 D N -0.005 120.388 120.400 -0.012 0.000 2.350 150 D HA -0.106 4.534 4.640 0.000 0.000 0.216 150 D C -0.424 175.872 176.300 -0.007 0.000 0.968 150 D CA 1.331 55.326 54.000 -0.010 0.000 0.894 150 D CB 0.110 40.905 40.800 -0.009 0.000 0.909 150 D HN 0.487 nan 8.370 nan 0.000 0.520 151 D N 0.176 120.572 120.400 -0.007 0.000 2.381 151 D HA 0.065 4.705 4.640 0.000 0.000 0.245 151 D C -0.933 175.364 176.300 -0.004 0.000 1.297 151 D CA -0.379 53.618 54.000 -0.005 0.000 0.931 151 D CB 0.964 41.762 40.800 -0.004 0.000 1.334 151 D HN -0.319 nan 8.370 nan 0.000 0.535 152 V N 3.844 123.756 119.914 -0.003 0.000 2.415 152 V HA 0.182 4.302 4.120 0.000 0.000 0.267 152 V C 1.047 177.141 176.094 0.001 0.000 1.042 152 V CA -0.323 61.976 62.300 -0.002 0.000 1.000 152 V CB 0.289 32.111 31.823 -0.001 0.000 1.015 152 V HN 0.192 nan 8.190 nan 0.000 0.478 153 K N 3.194 123.594 120.400 0.000 0.000 2.258 153 K HA 0.118 4.439 4.320 0.000 0.000 0.264 153 K C 0.693 177.296 176.600 0.005 0.000 1.007 153 K CA -0.553 55.735 56.287 0.002 0.000 0.941 153 K CB 0.527 33.028 32.500 0.001 0.000 0.966 153 K HN 0.545 nan 8.250 nan 0.000 0.480 154 D N 1.581 121.985 120.400 0.006 0.000 2.154 154 D HA -0.271 4.369 4.640 0.000 0.000 0.190 154 D C 1.785 178.090 176.300 0.009 0.000 1.003 154 D CA 2.075 56.080 54.000 0.008 0.000 0.849 154 D CB -0.450 40.355 40.800 0.007 0.000 0.942 154 D HN 0.670 nan 8.370 nan 0.000 0.446 155 A N 1.004 123.829 122.820 0.007 0.000 1.892 155 A HA -0.254 4.066 4.320 0.000 0.000 0.218 155 A C 1.947 179.535 177.584 0.007 0.000 1.188 155 A CA 2.284 54.325 52.037 0.007 0.000 0.631 155 A CB -0.716 18.286 19.000 0.004 0.000 0.822 155 A HN 0.080 nan 8.150 nan 0.000 0.447 156 D N -0.363 120.040 120.400 0.005 0.000 2.117 156 D HA -0.025 4.615 4.640 0.000 0.000 0.197 156 D C 2.260 178.565 176.300 0.010 0.000 0.987 156 D CA 1.554 55.556 54.000 0.003 0.000 0.829 156 D CB -0.398 40.401 40.800 -0.001 0.000 0.961 156 D HN 0.421 nan 8.370 nan 0.000 0.460 157 A N 0.728 123.557 122.820 0.015 0.000 1.908 157 A HA -0.238 4.082 4.320 0.000 0.000 0.218 157 A C 2.041 179.645 177.584 0.034 0.000 1.181 157 A CA 1.699 53.751 52.037 0.026 0.000 0.627 157 A CB -0.454 18.561 19.000 0.025 0.000 0.818 157 A HN 0.153 nan 8.150 nan 0.000 0.445 158 K N -0.500 119.916 120.400 0.027 0.000 2.103 158 K HA -0.136 4.185 4.320 0.000 0.000 0.207 158 K C 2.021 178.641 176.600 0.034 0.000 1.048 158 K CA 1.831 58.136 56.287 0.029 0.000 0.930 158 K CB -0.409 32.103 32.500 0.021 0.000 0.716 158 K HN 0.741 nan 8.250 nan 0.000 0.444 159 T N -2.127 112.441 114.554 0.024 0.000 3.113 159 T HA 0.103 4.453 4.350 0.000 0.000 0.263 159 T C 1.635 176.347 174.700 0.020 0.000 1.143 159 T CA 0.733 62.844 62.100 0.018 0.000 1.090 159 T CB 0.157 69.027 68.868 0.003 0.000 0.922 159 T HN 0.160 nan 8.240 nan 0.000 0.521 160 A N 1.928 124.772 122.820 0.040 0.000 1.944 160 A HA 0.552 4.872 4.320 0.000 0.000 0.207 160 A C 1.985 179.684 177.584 0.191 0.000 1.265 160 A CA 0.559 52.630 52.037 0.057 0.000 0.712 160 A CB -0.009 19.021 19.000 0.051 0.000 0.915 160 A HN 0.765 nan 8.150 nan 0.000 0.470 161 I N -4.545 116.123 120.570 0.163 0.000 4.310 161 I HA 0.379 4.549 4.170 0.000 0.000 0.328 161 I C -0.562 175.609 176.117 0.091 0.000 1.406 161 I CA -0.185 61.220 61.300 0.175 0.000 1.174 161 I CB 1.007 39.096 38.000 0.149 0.000 1.279 161 I HN -0.057 nan 8.210 nan 0.000 0.471 162 D N 2.882 123.326 120.400 0.073 0.000 2.472 162 D HA 0.272 4.912 4.640 0.000 0.000 0.234 162 D C 1.360 177.684 176.300 0.039 0.000 1.088 162 D CA -0.490 53.535 54.000 0.043 0.000 0.882 162 D CB 1.161 41.981 40.800 0.033 0.000 1.037 162 D HN 0.476 nan 8.370 nan 0.000 0.520 163 I N 0.797 121.385 120.570 0.030 0.000 2.567 163 I HA -0.071 4.099 4.170 0.000 0.000 0.257 163 I C 1.276 177.405 176.117 0.021 0.000 1.184 163 I CA 0.908 62.225 61.300 0.027 0.000 1.451 163 I CB 0.022 38.031 38.000 0.015 0.000 1.089 163 I HN 0.229 nan 8.210 nan 0.000 0.441 164 A N 0.831 123.661 122.820 0.016 0.000 2.415 164 A HA 0.091 4.412 4.320 0.000 0.000 0.248 164 A C 0.366 177.959 177.584 0.015 0.000 1.299 164 A CA -0.214 51.831 52.037 0.014 0.000 0.899 164 A CB -0.728 18.278 19.000 0.010 0.000 0.997 164 A HN 0.518 nan 8.150 nan 0.000 0.506 165 D N 0.789 121.201 120.400 0.019 0.000 2.434 165 D HA 0.079 4.719 4.640 0.000 0.000 0.252 165 D C 1.474 177.783 176.300 0.015 0.000 1.185 165 D CA 1.144 55.155 54.000 0.018 0.000 0.886 165 D CB 0.902 41.716 40.800 0.022 0.000 1.148 165 D HN 0.274 nan 8.370 nan 0.000 0.483 166 T N 0.716 115.277 114.554 0.012 0.000 3.113 166 T HA 0.222 4.573 4.350 0.000 0.000 0.256 166 T C 1.179 175.884 174.700 0.009 0.000 1.131 166 T CA -0.046 62.060 62.100 0.010 0.000 1.074 166 T CB 0.011 68.884 68.868 0.008 0.000 0.944 166 T HN 0.318 nan 8.240 nan 0.000 0.516 167 G N 1.045 109.851 108.800 0.009 0.000 2.508 167 G HA2 0.580 4.540 3.960 0.000 0.000 0.278 167 G HA3 0.580 4.540 3.960 0.000 0.000 0.278 167 G C 0.176 175.081 174.900 0.008 0.000 1.389 167 G CA -0.585 44.520 45.100 0.008 0.000 1.050 167 G HN 0.587 nan 8.290 nan 0.000 0.522 168 A N -0.864 121.960 122.820 0.006 0.000 2.492 168 A HA 0.387 4.708 4.320 0.000 0.000 0.236 168 A C 0.715 178.304 177.584 0.007 0.000 1.078 168 A CA 0.152 52.192 52.037 0.004 0.000 0.773 168 A CB 0.211 19.212 19.000 0.000 0.000 1.023 168 A HN 0.535 nan 8.150 nan 0.000 0.504 169 K N 0.984 121.389 120.400 0.008 0.000 3.010 169 K HA 0.087 4.407 4.320 0.000 0.000 0.211 169 K C -0.532 176.069 176.600 0.001 0.000 1.146 169 K CA 0.027 56.322 56.287 0.013 0.000 1.070 169 K CB 0.437 32.950 32.500 0.022 0.000 0.908 169 K HN 0.815 nan 8.250 nan 0.000 0.463 170 D N 0.372 120.767 120.400 -0.008 0.000 2.325 170 D HA -0.020 4.620 4.640 0.000 0.000 0.225 170 D C 0.462 176.739 176.300 -0.038 0.000 1.096 170 D CA -0.026 53.962 54.000 -0.019 0.000 0.844 170 D CB 0.343 41.135 40.800 -0.014 0.000 0.925 170 D HN 0.068 nan 8.370 nan 0.000 0.513 171 K N -0.547 119.824 120.400 -0.049 0.000 2.644 171 K HA 0.370 4.690 4.320 0.000 0.000 0.198 171 K C 0.629 177.131 176.600 -0.162 0.000 1.113 171 K CA 0.182 56.418 56.287 -0.085 0.000 1.073 171 K CB 1.744 34.209 32.500 -0.058 0.000 0.811 171 K HN 0.169 nan 8.250 nan 0.000 0.508 172 G N 0.391 109.091 108.800 -0.167 0.000 3.211 172 G HA2 -0.198 3.763 3.960 0.000 0.000 0.202 172 G HA3 -0.198 3.763 3.960 0.000 0.000 0.202 172 G C 1.092 176.018 174.900 0.044 0.000 1.035 172 G CA 0.071 44.982 45.100 -0.315 0.000 0.846 172 G HN 0.182 nan 8.290 nan 0.000 0.464 173 A N 0.850 123.720 122.820 0.084 0.000 1.908 173 A HA 0.053 4.373 4.320 0.000 0.000 0.218 173 A C 1.938 179.588 177.584 0.110 0.000 1.181 173 A CA 2.646 54.759 52.037 0.127 0.000 0.627 173 A CB -0.481 18.563 19.000 0.074 0.000 0.818 173 A HN 0.591 nan 8.150 nan 0.000 0.445 174 E N 0.000 120.240 120.200 0.067 0.000 2.038 174 E HA -0.216 4.134 4.350 0.000 0.000 0.195 174 E C 1.861 178.511 176.600 0.083 0.000 1.000 174 E CA 1.965 58.398 56.400 0.055 0.000 0.803 174 E CB -0.259 29.458 29.700 0.029 0.000 0.750 174 E HN 0.638 nan 8.360 nan 0.000 0.448 175 E N -0.254 120.011 120.200 0.108 0.000 2.110 175 E HA -0.142 4.209 4.350 0.000 0.000 0.193 175 E C 1.838 178.575 176.600 0.228 0.000 0.988 175 E CA 0.774 57.271 56.400 0.161 0.000 0.804 175 E CB -0.260 29.538 29.700 0.164 0.000 0.745 175 E HN 0.203 nan 8.360 nan 0.000 0.458 176 L N 0.413 121.822 121.223 0.309 0.000 2.093 176 L HA -0.070 4.270 4.340 0.000 0.000 0.208 176 L C 1.808 178.711 176.870 0.054 0.000 1.085 176 L CA 1.433 56.364 54.840 0.152 0.000 0.755 176 L CB -0.223 41.936 42.059 0.166 0.000 0.904 176 L HN 0.169 nan 8.230 nan 0.000 0.435 177 I N -0.954 119.657 120.570 0.068 0.000 2.202 177 I HA -0.315 3.855 4.170 0.000 0.000 0.242 177 I C 2.454 178.591 176.117 0.033 0.000 1.091 177 I CA 1.161 62.484 61.300 0.038 0.000 1.368 177 I CB -0.343 37.681 38.000 0.039 0.000 1.058 177 I HN 0.214 nan 8.210 nan 0.000 0.410 178 K N 0.613 121.041 120.400 0.045 0.000 2.032 178 K HA -0.241 4.080 4.320 0.000 0.000 0.209 178 K C 2.096 178.714 176.600 0.029 0.000 1.048 178 K CA 1.541 57.851 56.287 0.039 0.000 0.927 178 K CB -0.271 32.257 32.500 0.047 0.000 0.712 178 K HN 0.086 nan 8.250 nan 0.000 0.441 179 L N 1.825 123.063 121.223 0.025 0.000 2.042 179 L HA -0.226 4.114 4.340 0.000 0.000 0.210 179 L C 1.628 178.489 176.870 -0.013 0.000 1.076 179 L CA 1.804 56.642 54.840 -0.005 0.000 0.749 179 L CB -0.651 41.381 42.059 -0.045 0.000 0.893 179 L HN 0.249 nan 8.230 nan 0.000 0.432 180 N N -1.075 117.614 118.700 -0.018 0.000 2.104 180 N HA -0.178 4.562 4.740 0.000 0.000 0.190 180 N C 1.625 177.157 175.510 0.036 0.000 1.024 180 N CA 2.064 55.108 53.050 -0.011 0.000 0.853 180 N CB -0.195 38.279 38.487 -0.021 0.000 1.008 180 N HN 0.462 nan 8.380 nan 0.000 0.424 181 T N 1.154 115.727 114.554 0.031 0.000 2.737 181 T HA -0.045 4.305 4.350 0.000 0.000 0.265 181 T C 2.020 176.743 174.700 0.038 0.000 1.038 181 T CA 1.297 63.418 62.100 0.036 0.000 1.144 181 T CB -0.258 68.627 68.868 0.028 0.000 0.866 181 T HN 0.327 nan 8.240 nan 0.000 0.434 182 A N 1.083 123.922 122.820 0.033 0.000 1.877 182 A HA -0.029 4.292 4.320 0.000 0.000 0.216 182 A C 2.252 179.860 177.584 0.040 0.000 1.186 182 A CA 1.290 53.346 52.037 0.032 0.000 0.620 182 A CB -0.751 18.265 19.000 0.026 0.000 0.822 182 A HN 0.433 nan 8.150 nan 0.000 0.443 183 I N 0.165 120.765 120.570 0.051 0.000 2.394 183 I HA -0.169 4.001 4.170 0.000 0.000 0.251 183 I C 1.410 177.593 176.117 0.109 0.000 1.136 183 I CA 1.631 62.979 61.300 0.080 0.000 1.425 183 I CB -0.345 37.708 38.000 0.089 0.000 1.079 183 I HN 0.235 nan 8.210 nan 0.000 0.425 184 D N 0.799 121.274 120.400 0.125 0.000 2.117 184 D HA -0.151 4.490 4.640 0.000 0.000 0.197 184 D C 2.269 178.567 176.300 -0.004 0.000 0.987 184 D CA 1.557 55.584 54.000 0.044 0.000 0.829 184 D CB -0.289 40.547 40.800 0.061 0.000 0.961 184 D HN 0.469 nan 8.370 nan 0.000 0.460 185 A N 0.561 123.393 122.820 0.019 0.000 1.902 185 A HA -0.134 4.187 4.320 0.000 0.000 0.217 185 A C 2.148 179.743 177.584 0.019 0.000 1.181 185 A CA 0.964 53.010 52.037 0.015 0.000 0.623 185 A CB -0.729 18.284 19.000 0.022 0.000 0.818 185 A HN 0.242 nan 8.150 nan 0.000 0.443 186 L N -0.743 120.496 121.223 0.028 0.000 2.017 186 L HA -0.126 4.214 4.340 0.000 0.000 0.208 186 L C 2.279 179.160 176.870 0.019 0.000 1.073 186 L CA 2.064 56.931 54.840 0.043 0.000 0.745 186 L CB -0.641 41.443 42.059 0.040 0.000 0.894 186 L HN 0.372 nan 8.230 nan 0.000 0.432 187 L N -1.117 120.086 121.223 -0.033 0.000 2.046 187 L HA -0.183 4.157 4.340 0.000 0.000 0.208 187 L C 2.329 179.162 176.870 -0.061 0.000 1.077 187 L CA 2.372 57.161 54.840 -0.085 0.000 0.747 187 L CB -0.968 40.974 42.059 -0.195 0.000 0.896 187 L HN 0.334 nan 8.230 nan 0.000 0.432 188 T N -1.255 113.269 114.554 -0.050 0.000 2.720 188 T HA -0.182 4.168 4.350 0.000 0.000 0.268 188 T C 2.037 176.738 174.700 0.002 0.000 1.037 188 T CA 1.708 63.789 62.100 -0.031 0.000 1.144 188 T CB -0.362 68.492 68.868 -0.024 0.000 0.864 188 T HN 0.361 nan 8.240 nan 0.000 0.444 189 S N 0.828 116.543 115.700 0.026 0.000 2.368 189 S HA 0.005 4.475 4.470 0.000 0.000 0.225 189 S C 2.520 177.170 174.600 0.085 0.000 1.030 189 S CA 0.958 59.190 58.200 0.053 0.000 0.999 189 S CB -0.457 62.788 63.200 0.075 0.000 0.844 189 S HN 0.587 nan 8.310 nan 0.000 0.459 190 A N 1.247 124.136 122.820 0.115 0.000 1.898 190 A HA -0.077 4.243 4.320 0.000 0.000 0.216 190 A C 1.950 179.592 177.584 0.097 0.000 1.181 190 A CA 1.292 53.439 52.037 0.184 0.000 0.620 190 A CB -0.447 18.615 19.000 0.104 0.000 0.819 190 A HN 0.530 nan 8.150 nan 0.000 0.442 191 E N -0.276 119.943 120.200 0.032 0.000 2.152 191 E HA -0.013 4.338 4.350 0.000 0.000 0.192 191 E C 2.275 178.885 176.600 0.016 0.000 0.983 191 E CA 0.681 57.087 56.400 0.010 0.000 0.818 191 E CB -0.242 29.445 29.700 -0.021 0.000 0.758 191 E HN 0.605 nan 8.360 nan 0.000 0.467 192 A N 1.596 124.427 122.820 0.018 0.000 1.908 192 A HA -0.181 4.139 4.320 0.000 0.000 0.218 192 A C 2.391 179.987 177.584 0.020 0.000 1.181 192 A CA 1.799 53.844 52.037 0.015 0.000 0.627 192 A CB -0.642 18.366 19.000 0.013 0.000 0.818 192 A HN 0.302 nan 8.150 nan 0.000 0.445 193 A N -0.647 122.194 122.820 0.035 0.000 1.898 193 A HA 0.036 4.356 4.320 0.000 0.000 0.216 193 A C 2.229 179.831 177.584 0.030 0.000 1.181 193 A CA 1.704 53.760 52.037 0.031 0.000 0.620 193 A CB -0.897 18.130 19.000 0.044 0.000 0.819 193 A HN 0.390 nan 8.150 nan 0.000 0.442 194 V N 0.637 120.575 119.914 0.039 0.000 2.295 194 V HA -0.267 3.854 4.120 0.000 0.000 0.246 194 V C 2.887 178.991 176.094 0.016 0.000 1.049 194 V CA 2.547 64.865 62.300 0.030 0.000 1.024 194 V CB -1.575 30.265 31.823 0.029 0.000 0.648 194 V HN 0.752 nan 8.190 nan 0.000 0.447 195 T N 0.061 114.622 114.554 0.012 0.000 2.746 195 T HA -0.153 4.197 4.350 0.000 0.000 0.267 195 T C 2.027 176.730 174.700 0.005 0.000 1.039 195 T CA 1.407 63.511 62.100 0.006 0.000 1.142 195 T CB -0.602 68.267 68.868 0.002 0.000 0.866 195 T HN 0.520 nan 8.240 nan 0.000 0.444 196 A N 1.967 124.790 122.820 0.006 0.000 1.908 196 A HA 0.199 4.519 4.320 0.000 0.000 0.218 196 A C 2.760 180.346 177.584 0.003 0.000 1.181 196 A CA 1.905 53.944 52.037 0.003 0.000 0.627 196 A CB -1.296 17.706 19.000 0.002 0.000 0.818 196 A HN 0.631 nan 8.150 nan 0.000 0.445 197 A N -0.275 122.548 122.820 0.005 0.000 1.930 197 A HA -0.001 4.319 4.320 0.000 0.000 0.217 197 A C 2.082 179.668 177.584 0.004 0.000 1.175 197 A CA 1.440 53.480 52.037 0.005 0.000 0.627 197 A CB -0.532 18.473 19.000 0.009 0.000 0.815 197 A HN 0.518 nan 8.150 nan 0.000 0.443 198 I N -0.293 120.280 120.570 0.005 0.000 2.333 198 I HA -0.165 4.005 4.170 0.000 0.000 0.246 198 I C 1.966 178.084 176.117 0.002 0.000 1.106 198 I CA 0.864 62.166 61.300 0.004 0.000 1.411 198 I CB -0.436 37.566 38.000 0.004 0.000 1.082 198 I HN 0.218 nan 8.210 nan 0.000 0.420 199 N N 1.485 120.185 118.700 0.001 0.000 2.188 199 N HA -0.088 4.652 4.740 0.000 0.000 0.184 199 N C 1.960 177.470 175.510 -0.000 0.000 1.018 199 N CA 1.501 54.551 53.050 0.000 0.000 0.858 199 N CB -0.393 38.094 38.487 0.000 0.000 0.989 199 N HN 0.315 nan 8.380 nan 0.000 0.426 200 A N 1.781 124.601 122.820 -0.000 0.000 1.986 200 A HA -0.101 4.219 4.320 0.000 0.000 0.220 200 A C 1.404 178.987 177.584 -0.001 0.000 1.171 200 A CA 0.446 52.482 52.037 -0.001 0.000 0.640 200 A CB -0.746 18.253 19.000 -0.002 0.000 0.811 200 A HN 0.337 nan 8.150 nan 0.000 0.451 201 L N 0.000 121.223 121.223 -0.000 0.000 2.949 201 L HA 0.000 4.340 4.340 0.000 0.000 0.249 201 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 201 L CB 0.000 42.059 42.059 0.000 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502