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_E 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 1.534 122.103 120.570 -0.002 0.000 2.440 39 I HA 0.472 4.642 4.170 0.000 0.000 0.294 39 I C 0.157 176.273 176.117 -0.002 0.000 0.995 39 I CA 0.017 61.316 61.300 -0.002 0.000 1.306 39 I CB 1.738 39.736 38.000 -0.002 0.000 1.407 39 I HN 0.523 nan 8.210 nan 0.000 0.501 40 D N 6.021 126.419 120.400 -0.003 0.000 2.522 40 D HA 0.112 4.752 4.640 0.000 0.000 0.218 40 D C 1.084 177.382 176.300 -0.002 0.000 1.149 40 D CA -0.353 53.645 54.000 -0.002 0.000 0.981 40 D CB 0.491 41.290 40.800 -0.003 0.000 1.041 40 D HN 0.350 nan 8.370 nan 0.000 0.518 41 L N 3.289 124.511 121.223 -0.002 0.000 2.143 41 L HA -0.372 3.968 4.340 0.000 0.000 0.231 41 L C 2.105 178.974 176.870 -0.001 0.000 1.106 41 L CA 2.703 57.542 54.840 -0.001 0.000 0.827 41 L CB -0.736 41.322 42.059 -0.001 0.000 0.915 41 L HN 0.528 nan 8.230 nan 0.000 0.448 42 A N -2.824 119.996 122.820 -0.001 0.000 1.898 42 A HA -0.164 4.156 4.320 0.000 0.000 0.216 42 A C 2.209 179.792 177.584 -0.001 0.000 1.181 42 A CA 2.089 54.126 52.037 -0.001 0.000 0.620 42 A CB -0.918 18.081 19.000 -0.001 0.000 0.819 42 A HN 0.531 nan 8.150 nan 0.000 0.442 43 T N 0.049 114.602 114.554 -0.003 0.000 2.821 43 T HA -0.082 4.268 4.350 0.000 0.000 0.267 43 T C 1.731 176.429 174.700 -0.004 0.000 1.046 43 T CA 1.401 63.499 62.100 -0.004 0.000 1.139 43 T CB -0.287 68.577 68.868 -0.005 0.000 0.871 43 T HN 0.259 nan 8.240 nan 0.000 0.454 44 I N 1.259 121.827 120.570 -0.003 0.000 2.226 44 I HA -0.147 4.023 4.170 0.000 0.000 0.245 44 I C 2.798 178.915 176.117 -0.000 0.000 1.100 44 I CA 1.351 62.649 61.300 -0.002 0.000 1.374 44 I CB -0.705 37.294 38.000 -0.002 0.000 1.057 44 I HN 0.235 nan 8.210 nan 0.000 0.413 45 T N -0.762 113.792 114.554 0.000 0.000 2.777 45 T HA -0.248 4.102 4.350 0.000 0.000 0.266 45 T C 2.120 176.822 174.700 0.003 0.000 1.040 45 T CA 1.860 63.962 62.100 0.002 0.000 1.141 45 T CB -0.135 68.734 68.868 0.002 0.000 0.868 45 T HN 0.192 nan 8.240 nan 0.000 0.444 46 K N 0.515 120.916 120.400 0.002 0.000 2.032 46 K HA -0.114 4.206 4.320 0.000 0.000 0.209 46 K C 2.107 178.708 176.600 0.002 0.000 1.048 46 K CA 2.071 58.359 56.287 0.002 0.000 0.927 46 K CB -0.251 32.249 32.500 -0.001 0.000 0.712 46 K HN 0.364 nan 8.250 nan 0.000 0.441 47 N N 0.222 118.922 118.700 -0.001 0.000 2.166 47 N HA -0.111 4.629 4.740 0.000 0.000 0.186 47 N C 1.604 177.117 175.510 0.005 0.000 1.019 47 N CA 1.528 54.576 53.050 -0.003 0.000 0.856 47 N CB -0.111 38.372 38.487 -0.007 0.000 0.993 47 N HN 0.194 nan 8.380 nan 0.000 0.426 48 I N 0.002 120.576 120.570 0.007 0.000 2.142 48 I HA -0.275 3.895 4.170 0.000 0.000 0.240 48 I C 2.052 178.180 176.117 0.020 0.000 1.078 48 I CA 1.149 62.456 61.300 0.012 0.000 1.343 48 I CB -0.576 37.429 38.000 0.009 0.000 1.046 48 I HN 0.135 nan 8.210 nan 0.000 0.405 49 T N 0.276 114.840 114.554 0.017 0.000 2.652 49 T HA -0.198 4.152 4.350 0.000 0.000 0.267 49 T C 1.524 176.243 174.700 0.033 0.000 1.039 49 T CA 1.830 63.943 62.100 0.021 0.000 1.153 49 T CB -0.369 68.508 68.868 0.016 0.000 0.863 49 T HN 0.318 nan 8.240 nan 0.000 0.428 50 D N 1.364 121.781 120.400 0.029 0.000 2.116 50 D HA -0.081 4.559 4.640 0.000 0.000 0.193 50 D C 2.307 178.651 176.300 0.073 0.000 0.998 50 D CA 1.437 55.460 54.000 0.040 0.000 0.836 50 D CB -0.588 40.219 40.800 0.011 0.000 0.951 50 D HN 0.434 nan 8.370 nan 0.000 0.449 51 A N 0.440 123.295 122.820 0.058 0.000 1.930 51 A HA -0.095 4.225 4.320 0.000 0.000 0.217 51 A C 2.511 180.166 177.584 0.119 0.000 1.175 51 A CA 1.030 53.120 52.037 0.088 0.000 0.627 51 A CB -0.559 18.470 19.000 0.048 0.000 0.815 51 A HN 0.159 nan 8.150 nan 0.000 0.443 52 V N -0.358 119.601 119.914 0.075 0.000 2.453 52 V HA -0.165 3.955 4.120 0.000 0.000 0.247 52 V C 3.013 179.142 176.094 0.059 0.000 1.048 52 V CA 1.691 64.024 62.300 0.056 0.000 1.049 52 V CB -1.002 30.840 31.823 0.033 0.000 0.672 52 V HN 0.596 nan 8.190 nan 0.000 0.457 53 A N -0.417 122.446 122.820 0.073 0.000 1.902 53 A HA -0.227 4.093 4.320 0.000 0.000 0.217 53 A C 2.106 179.743 177.584 0.088 0.000 1.181 53 A CA 1.904 53.981 52.037 0.066 0.000 0.623 53 A CB -0.714 18.326 19.000 0.068 0.000 0.818 53 A HN 0.504 nan 8.150 nan 0.000 0.443 54 F N 1.009 120.956 119.950 -0.004 0.000 2.134 54 F HA -0.080 4.448 4.527 0.000 0.000 0.299 54 F C 2.488 178.284 175.800 -0.005 0.000 1.097 54 F CA 1.144 59.141 58.000 -0.005 0.000 1.264 54 F CB -0.357 38.640 39.000 -0.005 0.000 1.001 54 F HN 0.242 nan 8.300 nan 0.000 0.479 55 A N 0.071 122.904 122.820 0.023 0.000 1.930 55 A HA -0.203 4.117 4.320 0.000 0.000 0.217 55 A C 2.310 179.822 177.584 -0.120 0.000 1.175 55 A CA 1.672 53.666 52.037 -0.071 0.000 0.627 55 A CB -0.820 18.191 19.000 0.018 0.000 0.815 55 A HN 0.452 nan 8.150 nan 0.000 0.443 56 K N 0.141 120.497 120.400 -0.073 0.000 2.044 56 K HA -0.168 4.152 4.320 0.000 0.000 0.210 56 K C 2.171 178.706 176.600 -0.109 0.000 1.049 56 K CA 1.897 58.145 56.287 -0.066 0.000 0.927 56 K CB -0.237 32.244 32.500 -0.032 0.000 0.713 56 K HN 0.452 nan 8.250 nan 0.000 0.443 57 S N 0.441 116.044 115.700 -0.162 0.000 2.368 57 S HA -0.124 4.346 4.470 0.000 0.000 0.225 57 S C 2.021 176.483 174.600 -0.229 0.000 1.030 57 S CA 1.407 59.494 58.200 -0.189 0.000 0.999 57 S CB -0.252 62.816 63.200 -0.221 0.000 0.844 57 S HN 0.141 nan 8.310 nan 0.000 0.459 58 V N 2.038 121.745 119.914 -0.346 0.000 2.270 58 V HA -0.137 3.983 4.120 0.000 0.000 0.245 58 V C 2.607 178.628 176.094 -0.121 0.000 1.043 58 V CA 1.471 63.600 62.300 -0.285 0.000 1.014 58 V CB -0.562 31.031 31.823 -0.384 0.000 0.645 58 V HN 0.249 nan 8.190 nan 0.000 0.447 59 K N 0.208 120.550 120.400 -0.096 0.000 2.059 59 K HA -0.254 4.066 4.320 0.000 0.000 0.212 59 K C 1.921 178.519 176.600 -0.003 0.000 1.050 59 K CA 2.089 58.361 56.287 -0.024 0.000 0.927 59 K CB -0.917 31.564 32.500 -0.033 0.000 0.714 59 K HN 0.551 nan 8.250 nan 0.000 0.447 60 D N -0.300 120.074 120.400 -0.043 0.000 2.087 60 D HA -0.132 4.508 4.640 0.000 0.000 0.192 60 D C 1.902 178.175 176.300 -0.045 0.000 0.993 60 D CA 1.408 55.382 54.000 -0.044 0.000 0.828 60 D CB -0.061 40.705 40.800 -0.057 0.000 0.968 60 D HN -0.054 nan 8.370 nan 0.000 0.448 61 V N 0.444 120.326 119.914 -0.053 0.000 2.287 61 V HA -0.260 3.860 4.120 0.000 0.000 0.248 61 V C 2.469 178.542 176.094 -0.034 0.000 1.053 61 V CA 2.107 64.374 62.300 -0.054 0.000 1.027 61 V CB -0.746 31.040 31.823 -0.061 0.000 0.646 61 V HN 0.467 nan 8.190 nan 0.000 0.447 62 H N 0.064 119.085 119.070 -0.082 0.000 2.353 62 H HA -0.165 4.391 4.556 0.000 0.000 0.300 62 H C 2.343 177.633 175.328 -0.063 0.000 1.090 62 H CA 2.087 58.094 56.048 -0.069 0.000 1.327 62 H CB 0.011 29.737 29.762 -0.060 0.000 1.383 62 H HN 0.422 nan 8.280 nan 0.000 0.508 63 T N 1.659 116.152 114.554 -0.101 0.000 2.708 63 T HA -0.112 4.238 4.350 0.000 0.000 0.266 63 T C 2.427 177.029 174.700 -0.164 0.000 1.037 63 T CA 1.139 63.156 62.100 -0.139 0.000 1.146 63 T CB -0.310 68.530 68.868 -0.047 0.000 0.865 63 T HN 0.240 nan 8.240 nan 0.000 0.435 64 L N 0.664 121.810 121.223 -0.129 0.000 2.042 64 L HA -0.132 4.208 4.340 0.000 0.000 0.210 64 L C 2.625 179.393 176.870 -0.171 0.000 1.076 64 L CA 1.037 55.800 54.840 -0.129 0.000 0.749 64 L CB -0.690 41.304 42.059 -0.108 0.000 0.893 64 L HN 0.173 nan 8.230 nan 0.000 0.432 65 V N -0.402 119.385 119.914 -0.212 0.000 2.270 65 V HA -0.283 3.837 4.120 0.000 0.000 0.245 65 V C 2.529 178.477 176.094 -0.244 0.000 1.043 65 V CA 1.619 63.780 62.300 -0.232 0.000 1.014 65 V CB -0.492 31.203 31.823 -0.213 0.000 0.645 65 V HN 0.388 nan 8.190 nan 0.000 0.447 66 K N 0.518 120.718 120.400 -0.334 0.000 2.127 66 K HA -0.255 4.066 4.320 0.000 0.000 0.208 66 K C 2.395 178.897 176.600 -0.162 0.000 1.047 66 K CA 1.944 58.069 56.287 -0.270 0.000 0.927 66 K CB -0.361 31.934 32.500 -0.342 0.000 0.716 66 K HN 0.636 nan 8.250 nan 0.000 0.450 67 S N 0.837 116.446 115.700 -0.151 0.000 2.440 67 S HA -0.119 4.351 4.470 0.000 0.000 0.238 67 S C 1.855 176.402 174.600 -0.088 0.000 1.010 67 S CA 0.835 58.974 58.200 -0.102 0.000 0.972 67 S CB -0.345 62.800 63.200 -0.092 0.000 0.774 67 S HN 0.178 nan 8.310 nan 0.000 0.501 68 I N 2.835 123.338 120.570 -0.111 0.000 2.423 68 I HA -0.124 4.046 4.170 0.000 0.000 0.254 68 I C 1.739 177.822 176.117 -0.057 0.000 1.151 68 I CA 1.119 62.364 61.300 -0.092 0.000 1.421 68 I CB -1.495 36.421 38.000 -0.141 0.000 1.079 68 I HN 0.304 nan 8.210 nan 0.000 0.431 69 D N 0.902 121.265 120.400 -0.062 0.000 2.178 69 D HA -0.140 4.500 4.640 0.000 0.000 0.202 69 D C 2.049 178.332 176.300 -0.028 0.000 0.974 69 D CA 0.839 54.816 54.000 -0.038 0.000 0.841 69 D CB -0.024 40.752 40.800 -0.040 0.000 0.953 69 D HN 0.374 nan 8.370 nan 0.000 0.478 70 E N 0.752 120.931 120.200 -0.035 0.000 2.106 70 E HA -0.066 4.284 4.350 0.000 0.000 0.192 70 E C 2.554 179.144 176.600 -0.016 0.000 0.984 70 E CA 0.202 56.587 56.400 -0.024 0.000 0.806 70 E CB -0.348 29.335 29.700 -0.028 0.000 0.750 70 E HN 0.368 nan 8.360 nan 0.000 0.458 71 L N 0.722 121.935 121.223 -0.018 0.000 2.046 71 L HA -0.142 4.198 4.340 0.000 0.000 0.208 71 L C 2.579 179.452 176.870 0.004 0.000 1.077 71 L CA 1.246 56.083 54.840 -0.006 0.000 0.747 71 L CB -0.719 41.337 42.059 -0.005 0.000 0.896 71 L HN 0.066 nan 8.230 nan 0.000 0.432 72 A N 0.150 122.972 122.820 0.004 0.000 1.972 72 A HA -0.204 4.116 4.320 0.000 0.000 0.219 72 A C 2.279 179.868 177.584 0.008 0.000 1.169 72 A CA 1.498 53.542 52.037 0.012 0.000 0.635 72 A CB -0.354 18.654 19.000 0.013 0.000 0.810 72 A HN 0.321 nan 8.150 nan 0.000 0.446 73 K N -0.447 119.955 120.400 0.002 0.000 2.280 73 K HA -0.012 4.308 4.320 0.000 0.000 0.202 73 K C 1.749 178.351 176.600 0.003 0.000 1.047 73 K CA 0.917 57.205 56.287 0.002 0.000 0.942 73 K CB -0.173 32.325 32.500 -0.002 0.000 0.739 73 K HN 0.469 nan 8.250 nan 0.000 0.457 74 A N 0.732 123.554 122.820 0.004 0.000 2.238 74 A HA 0.144 4.464 4.320 0.000 0.000 0.210 74 A C 0.664 178.253 177.584 0.008 0.000 1.179 74 A CA -0.273 51.767 52.037 0.005 0.000 0.827 74 A CB -0.090 18.913 19.000 0.005 0.000 0.856 74 A HN 0.112 nan 8.150 nan 0.000 0.488 75 I N 0.897 121.473 120.570 0.011 0.000 2.919 75 I HA 0.083 4.253 4.170 0.000 0.000 0.299 75 I C 1.551 177.673 176.117 0.009 0.000 1.221 75 I CA 1.474 62.781 61.300 0.013 0.000 1.424 75 I CB 0.045 38.054 38.000 0.016 0.000 1.358 75 I HN 0.475 nan 8.210 nan 0.000 0.551 76 G N 4.546 113.351 108.800 0.008 0.000 2.225 76 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 76 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 76 G C 0.054 174.957 174.900 0.005 0.000 1.024 76 G CA -0.114 44.990 45.100 0.006 0.000 0.784 76 G HN 0.514 nan 8.290 nan 0.000 0.507 77 K N -0.018 120.385 120.400 0.005 0.000 2.316 77 K HA 0.546 4.866 4.320 0.000 0.000 0.251 77 K C 0.301 176.903 176.600 0.004 0.000 0.934 77 K CA -0.771 55.519 56.287 0.004 0.000 0.802 77 K CB 2.211 34.713 32.500 0.004 0.000 1.171 77 K HN 0.568 nan 8.250 nan 0.000 0.426 78 K N 0.570 120.972 120.400 0.003 0.000 2.221 78 K HA 0.530 4.850 4.320 0.000 0.000 0.243 78 K C -0.279 176.322 176.600 0.002 0.000 0.968 78 K CA -0.679 55.609 56.287 0.002 0.000 0.846 78 K CB 0.886 33.387 32.500 0.002 0.000 1.141 78 K HN 0.382 nan 8.250 nan 0.000 0.434 79 I N 2.338 122.909 120.570 0.002 0.000 2.436 79 I HA 0.227 4.397 4.170 0.000 0.000 0.289 79 I C 0.577 176.694 176.117 0.001 0.000 1.083 79 I CA 0.018 61.319 61.300 0.001 0.000 1.372 79 I CB 0.702 38.703 38.000 0.001 0.000 1.408 79 I HN 0.830 nan 8.210 nan 0.000 0.516 80 G N 3.519 112.319 108.800 0.001 0.000 2.667 80 G HA2 0.524 4.485 3.960 0.000 0.000 0.310 80 G HA3 0.524 4.485 3.960 0.000 0.000 0.310 80 G C 0.805 175.705 174.900 0.000 0.000 1.259 80 G CA -0.197 44.903 45.100 0.001 0.000 1.019 80 G HN 0.673 nan 8.290 nan 0.000 0.496 81 A N -0.532 122.288 122.820 0.000 0.000 2.084 81 A HA -0.057 4.263 4.320 0.000 0.000 0.221 81 A C 1.583 179.167 177.584 -0.000 0.000 1.161 81 A CA 1.439 53.476 52.037 0.000 0.000 0.653 81 A CB -0.181 18.819 19.000 0.000 0.000 0.802 81 A HN 0.486 nan 8.150 nan 0.000 0.457 82 N N -1.240 117.460 118.700 0.000 0.000 2.241 82 N HA 0.347 5.087 4.740 0.000 0.000 0.238 82 N C 0.482 175.992 175.510 -0.000 0.000 1.244 82 N CA 0.865 53.915 53.050 -0.000 0.000 0.880 82 N CB 1.194 39.681 38.487 0.000 0.000 1.179 82 N HN 0.583 nan 8.380 nan 0.000 0.513 83 G N 0.493 109.293 108.800 -0.000 0.000 2.352 83 G HA2 -0.131 3.829 3.960 0.000 0.000 0.324 83 G HA3 -0.131 3.829 3.960 0.000 0.000 0.324 83 G C -0.994 173.906 174.900 0.000 0.000 1.249 83 G CA -0.952 44.147 45.100 -0.000 0.000 1.053 83 G HN 0.064 nan 8.290 nan 0.000 0.492 84 L N 1.113 122.336 121.223 0.000 0.000 2.499 84 L HA 0.382 4.722 4.340 0.000 0.000 0.273 84 L C 0.750 177.621 176.870 0.001 0.000 1.195 84 L CA 0.616 55.456 54.840 0.001 0.000 0.882 84 L CB 0.330 42.390 42.059 0.001 0.000 1.133 84 L HN 0.612 nan 8.230 nan 0.000 0.483 85 E N 1.212 121.413 120.200 0.001 0.000 2.369 85 E HA 0.315 4.665 4.350 0.000 0.000 0.270 85 E C -0.911 175.691 176.600 0.002 0.000 0.909 85 E CA -0.842 55.558 56.400 0.001 0.000 0.775 85 E CB 2.061 31.762 29.700 0.001 0.000 1.270 85 E HN 0.414 nan 8.360 nan 0.000 0.445 86 T N 1.337 115.892 114.554 0.002 0.000 2.888 86 T HA 0.146 4.496 4.350 0.000 0.000 0.301 86 T C -0.738 173.963 174.700 0.002 0.000 1.001 86 T CA 0.633 62.735 62.100 0.002 0.000 1.147 86 T CB 0.017 68.886 68.868 0.002 0.000 0.931 86 T HN 0.419 nan 8.240 nan 0.000 0.541 87 D N 2.088 122.489 120.400 0.002 0.000 2.634 87 D HA 0.394 5.034 4.640 0.000 0.000 0.236 87 D C -0.030 176.271 176.300 0.003 0.000 1.323 87 D CA -0.397 53.604 54.000 0.002 0.000 0.884 87 D CB 0.108 40.909 40.800 0.002 0.000 1.496 87 D HN 0.674 nan 8.370 nan 0.000 0.525 88 A N 2.871 125.693 122.820 0.003 0.000 2.583 88 A HA 0.403 4.723 4.320 0.000 0.000 0.231 88 A C 0.624 178.210 177.584 0.003 0.000 1.065 88 A CA 0.792 52.831 52.037 0.003 0.000 0.760 88 A CB 0.148 19.150 19.000 0.002 0.000 1.001 88 A HN 0.719 nan 8.150 nan 0.000 0.509 89 D N -0.906 119.496 120.400 0.004 0.000 3.876 89 D HA -0.158 4.482 4.640 0.000 0.000 0.275 89 D C 0.061 176.363 176.300 0.003 0.000 2.055 89 D CA 1.459 55.461 54.000 0.003 0.000 1.173 89 D CB -0.617 40.184 40.800 0.001 0.000 0.929 89 D HN 0.904 nan 8.370 nan 0.000 1.134 90 K N -0.282 120.119 120.400 0.002 0.000 3.148 90 K HA -0.188 4.132 4.320 0.000 0.000 0.267 90 K C 0.319 176.922 176.600 0.004 0.000 0.996 90 K CA 0.907 57.194 56.287 0.001 0.000 0.737 90 K CB -1.497 31.004 32.500 0.001 0.000 1.308 90 K HN 0.347 nan 8.250 nan 0.000 0.470 91 N N -0.843 117.860 118.700 0.005 0.000 2.280 91 N HA 0.106 4.847 4.740 0.000 0.000 0.192 91 N C 1.593 177.110 175.510 0.012 0.000 1.109 91 N CA 0.683 53.739 53.050 0.010 0.000 0.855 91 N CB 0.352 38.847 38.487 0.013 0.000 0.974 91 N HN 0.429 nan 8.380 nan 0.000 0.482 92 A N 1.797 124.620 122.820 0.005 0.000 1.884 92 A HA -0.231 4.089 4.320 0.000 0.000 0.219 92 A C 2.212 179.801 177.584 0.008 0.000 1.197 92 A CA 1.708 53.746 52.037 0.001 0.000 0.637 92 A CB -0.362 18.633 19.000 -0.008 0.000 0.827 92 A HN 0.128 nan 8.150 nan 0.000 0.450 93 K N -1.163 119.242 120.400 0.009 0.000 2.217 93 K HA 0.043 4.363 4.320 0.000 0.000 0.202 93 K C 1.771 178.386 176.600 0.026 0.000 1.051 93 K CA 0.822 57.117 56.287 0.014 0.000 0.952 93 K CB -0.231 32.275 32.500 0.010 0.000 0.736 93 K HN 0.428 nan 8.250 nan 0.000 0.453 94 L N 0.698 121.936 121.223 0.026 0.000 2.046 94 L HA -0.142 4.198 4.340 0.000 0.000 0.208 94 L C 1.552 178.454 176.870 0.054 0.000 1.077 94 L CA 1.582 56.441 54.840 0.033 0.000 0.747 94 L CB -0.231 41.844 42.059 0.026 0.000 0.896 94 L HN 0.098 nan 8.230 nan 0.000 0.432 95 I N -0.762 119.843 120.570 0.058 0.000 2.315 95 I HA -0.196 3.974 4.170 0.000 0.000 0.248 95 I C 2.498 178.689 176.117 0.123 0.000 1.117 95 I CA 1.212 62.567 61.300 0.092 0.000 1.404 95 I CB -1.794 36.247 38.000 0.069 0.000 1.071 95 I HN 0.239 nan 8.210 nan 0.000 0.419 96 S N 1.325 117.072 115.700 0.079 0.000 2.370 96 S HA -0.136 4.334 4.470 0.000 0.000 0.226 96 S C 2.222 176.907 174.600 0.140 0.000 1.033 96 S CA 1.362 59.617 58.200 0.092 0.000 1.011 96 S CB -0.873 62.350 63.200 0.037 0.000 0.852 96 S HN 0.611 nan 8.310 nan 0.000 0.457 97 G N 1.701 110.557 108.800 0.093 0.000 2.459 97 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 97 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 97 G C 1.619 176.569 174.900 0.082 0.000 1.183 97 G CA 1.088 46.232 45.100 0.073 0.000 0.776 97 G HN 0.602 nan 8.290 nan 0.000 0.552 98 A N -0.023 122.855 122.820 0.096 0.000 1.892 98 A HA -0.132 4.188 4.320 0.000 0.000 0.218 98 A C 2.253 179.907 177.584 0.115 0.000 1.188 98 A CA 1.940 54.023 52.037 0.077 0.000 0.631 98 A CB -0.872 18.198 19.000 0.118 0.000 0.822 98 A HN 0.523 nan 8.150 nan 0.000 0.447 99 Y N 0.640 121.009 120.300 0.114 0.000 2.165 99 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 99 Y C 2.969 178.910 175.900 0.069 0.000 1.155 99 Y CA 1.965 60.155 58.100 0.151 0.000 1.164 99 Y CB -0.434 38.105 38.460 0.132 0.000 0.978 99 Y HN 0.333 nan 8.280 nan 0.000 0.513 100 S N -0.957 114.855 115.700 0.186 0.000 2.359 100 S HA -0.199 4.271 4.470 0.000 0.000 0.224 100 S C 2.050 176.629 174.600 -0.036 0.000 1.035 100 S CA 1.684 59.930 58.200 0.077 0.000 1.018 100 S CB -0.851 62.399 63.200 0.084 0.000 0.876 100 S HN 0.318 nan 8.310 nan 0.000 0.448 101 V N 2.408 122.296 119.914 -0.043 0.000 2.295 101 V HA -0.133 3.987 4.120 0.000 0.000 0.246 101 V C 2.314 178.322 176.094 -0.144 0.000 1.049 101 V CA 1.498 63.747 62.300 -0.085 0.000 1.024 101 V CB -0.560 31.212 31.823 -0.085 0.000 0.648 101 V HN 0.513 nan 8.190 nan 0.000 0.447 102 I N -0.154 120.292 120.570 -0.207 0.000 2.676 102 I HA -0.099 4.071 4.170 0.000 0.000 0.259 102 I C 2.514 178.490 176.117 -0.236 0.000 1.194 102 I CA 1.060 62.201 61.300 -0.266 0.000 1.473 102 I CB -1.377 36.368 38.000 -0.424 0.000 1.096 102 I HN 0.257 nan 8.210 nan 0.000 0.443 103 S N 1.322 116.856 115.700 -0.277 0.000 2.370 103 S HA -0.170 4.300 4.470 0.000 0.000 0.226 103 S C 2.246 176.774 174.600 -0.119 0.000 1.033 103 S CA 1.581 59.651 58.200 -0.217 0.000 1.011 103 S CB -0.144 62.948 63.200 -0.180 0.000 0.852 103 S HN 0.574 nan 8.310 nan 0.000 0.457 104 A N 0.753 123.511 122.820 -0.102 0.000 1.897 104 A HA 0.013 4.333 4.320 0.000 0.000 0.215 104 A C 2.322 179.861 177.584 -0.075 0.000 1.181 104 A CA 1.206 53.200 52.037 -0.071 0.000 0.620 104 A CB -0.880 18.083 19.000 -0.061 0.000 0.821 104 A HN 0.322 nan 8.150 nan 0.000 0.443 105 V N 0.636 120.491 119.914 -0.097 0.000 2.282 105 V HA -0.329 3.791 4.120 0.000 0.000 0.249 105 V C 2.356 178.405 176.094 -0.075 0.000 1.057 105 V CA 2.709 64.952 62.300 -0.094 0.000 1.032 105 V CB -0.812 30.936 31.823 -0.125 0.000 0.645 105 V HN 0.738 nan 8.190 nan 0.000 0.447 106 D N -0.824 119.527 120.400 -0.081 0.000 2.123 106 D HA -0.175 4.465 4.640 0.000 0.000 0.196 106 D C 2.200 178.477 176.300 -0.039 0.000 0.992 106 D CA 1.909 55.875 54.000 -0.057 0.000 0.833 106 D CB -0.104 40.657 40.800 -0.065 0.000 0.954 106 D HN 0.398 nan 8.370 nan 0.000 0.455 107 T N -0.385 114.144 114.554 -0.042 0.000 2.708 107 T HA -0.116 4.234 4.350 0.000 0.000 0.266 107 T C 1.843 176.529 174.700 -0.024 0.000 1.037 107 T CA 1.143 63.227 62.100 -0.027 0.000 1.146 107 T CB -0.142 68.709 68.868 -0.027 0.000 0.865 107 T HN 0.132 nan 8.240 nan 0.000 0.435 108 K N 0.495 120.875 120.400 -0.034 0.000 2.026 108 K HA 0.014 4.334 4.320 0.000 0.000 0.208 108 K C 2.164 178.747 176.600 -0.029 0.000 1.048 108 K CA 1.108 57.374 56.287 -0.034 0.000 0.929 108 K CB -0.287 32.184 32.500 -0.048 0.000 0.713 108 K HN 0.272 nan 8.250 nan 0.000 0.439 109 L N 0.134 121.340 121.223 -0.029 0.000 2.141 109 L HA -0.112 4.228 4.340 0.000 0.000 0.209 109 L C 2.445 179.316 176.870 0.001 0.000 1.094 109 L CA 0.849 55.679 54.840 -0.016 0.000 0.763 109 L CB -0.484 41.566 42.059 -0.016 0.000 0.908 109 L HN 0.183 nan 8.230 nan 0.000 0.437 110 A N -0.736 122.083 122.820 -0.002 0.000 1.978 110 A HA -0.247 4.073 4.320 0.000 0.000 0.220 110 A C 2.569 180.160 177.584 0.012 0.000 1.170 110 A CA 2.209 54.249 52.037 0.006 0.000 0.636 110 A CB -0.554 18.447 19.000 0.002 0.000 0.810 110 A HN 0.395 nan 8.150 nan 0.000 0.448 111 S N -1.048 114.657 115.700 0.008 0.000 2.388 111 S HA 0.047 4.518 4.470 0.000 0.000 0.223 111 S C 1.941 176.559 174.600 0.030 0.000 1.034 111 S CA 0.741 58.950 58.200 0.014 0.000 0.963 111 S CB -0.404 62.800 63.200 0.006 0.000 0.827 111 S HN 0.472 nan 8.310 nan 0.000 0.481 112 L N 1.497 122.739 121.223 0.030 0.000 2.012 112 L HA -0.136 4.204 4.340 0.000 0.000 0.210 112 L C 2.637 179.564 176.870 0.096 0.000 1.073 112 L CA 1.888 56.770 54.840 0.069 0.000 0.748 112 L CB -0.758 41.325 42.059 0.039 0.000 0.891 112 L HN 0.500 nan 8.230 nan 0.000 0.431 113 E N -0.137 120.102 120.200 0.065 0.000 2.208 113 E HA -0.299 4.051 4.350 0.000 0.000 0.202 113 E C 1.875 178.504 176.600 0.048 0.000 1.014 113 E CA 1.492 57.926 56.400 0.057 0.000 0.819 113 E CB -0.002 29.720 29.700 0.036 0.000 0.735 113 E HN 0.464 nan 8.360 nan 0.000 0.469 114 K N 0.750 121.177 120.400 0.044 0.000 2.426 114 K HA 0.024 4.345 4.320 0.000 0.000 0.193 114 K C 0.561 177.184 176.600 0.037 0.000 1.028 114 K CA -0.092 56.215 56.287 0.033 0.000 1.047 114 K CB 0.242 32.758 32.500 0.025 0.000 0.821 114 K HN -0.109 nan 8.250 nan 0.000 0.513 115 K N 1.819 122.253 120.400 0.058 0.000 2.489 115 K HA -0.018 4.302 4.320 0.000 0.000 0.278 115 K C -0.135 176.481 176.600 0.026 0.000 1.000 115 K CA -0.289 56.034 56.287 0.059 0.000 1.012 115 K CB 0.548 33.119 32.500 0.117 0.000 0.903 115 K HN -0.096 nan 8.250 nan 0.000 0.485 116 V N 1.869 121.792 119.914 0.016 0.000 2.732 116 V HA 0.573 4.693 4.120 0.000 0.000 0.297 116 V C 1.052 177.133 176.094 -0.021 0.000 1.060 116 V CA 0.129 62.427 62.300 -0.002 0.000 1.038 116 V CB 0.714 32.536 31.823 -0.000 0.000 1.003 116 V HN 1.054 nan 8.190 nan 0.000 0.481 117 G N 2.915 111.694 108.800 -0.034 0.000 2.179 117 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 117 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 117 G C 0.093 174.937 174.900 -0.093 0.000 0.977 117 G CA 0.222 45.291 45.100 -0.052 0.000 0.641 117 G HN 0.888 nan 8.290 nan 0.000 0.533 118 I N 2.436 122.938 120.570 -0.115 0.000 2.634 118 I HA 0.252 4.422 4.170 0.000 0.000 0.284 118 I C 1.563 177.598 176.117 -0.136 0.000 1.124 118 I CA 0.421 61.605 61.300 -0.194 0.000 1.417 118 I CB 0.980 38.862 38.000 -0.197 0.000 1.396 118 I HN 0.445 nan 8.210 nan 0.000 0.571 119 S N 3.866 119.474 115.700 -0.153 0.000 2.572 119 S HA 0.029 4.499 4.470 0.000 0.000 0.279 119 S C 0.708 175.266 174.600 -0.071 0.000 1.341 119 S CA -0.755 57.388 58.200 -0.096 0.000 1.043 119 S CB 1.136 64.280 63.200 -0.093 0.000 0.887 119 S HN 0.553 nan 8.310 nan 0.000 0.516 120 D N 1.252 121.625 120.400 -0.045 0.000 2.116 120 D HA -0.182 4.458 4.640 0.000 0.000 0.193 120 D C 1.536 177.823 176.300 -0.021 0.000 0.998 120 D CA 1.603 55.587 54.000 -0.027 0.000 0.836 120 D CB -0.481 40.308 40.800 -0.018 0.000 0.951 120 D HN 0.824 nan 8.370 nan 0.000 0.449 121 D N 0.409 120.795 120.400 -0.024 0.000 2.126 121 D HA -0.175 4.465 4.640 0.000 0.000 0.190 121 D C 2.300 178.595 176.300 -0.008 0.000 1.001 121 D CA 0.768 54.760 54.000 -0.015 0.000 0.841 121 D CB -0.146 40.644 40.800 -0.017 0.000 0.949 121 D HN 0.193 nan 8.370 nan 0.000 0.446 122 L N 0.332 121.537 121.223 -0.031 0.000 2.083 122 L HA -0.155 4.185 4.340 0.000 0.000 0.209 122 L C 2.822 179.716 176.870 0.040 0.000 1.083 122 L CA 1.011 55.845 54.840 -0.010 0.000 0.752 122 L CB -0.401 41.569 42.059 -0.148 0.000 0.899 122 L HN 0.087 nan 8.230 nan 0.000 0.433 123 K N -0.057 120.348 120.400 0.008 0.000 2.057 123 K HA -0.158 4.162 4.320 0.000 0.000 0.207 123 K C 2.002 178.624 176.600 0.037 0.000 1.049 123 K CA 1.395 57.700 56.287 0.031 0.000 0.931 123 K CB -0.254 32.251 32.500 0.009 0.000 0.714 123 K HN 0.356 nan 8.250 nan 0.000 0.440 124 G N 1.628 110.442 108.800 0.024 0.000 2.446 124 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 124 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 124 G C 1.299 176.220 174.900 0.034 0.000 1.168 124 G CA 0.730 45.844 45.100 0.024 0.000 0.771 124 G HN 0.247 nan 8.290 nan 0.000 0.551 125 K N 0.140 120.565 120.400 0.042 0.000 2.103 125 K HA -0.056 4.264 4.320 0.000 0.000 0.207 125 K C 2.458 179.094 176.600 0.059 0.000 1.048 125 K CA 1.060 57.377 56.287 0.050 0.000 0.930 125 K CB -0.316 32.221 32.500 0.063 0.000 0.716 125 K HN 0.404 nan 8.250 nan 0.000 0.444 126 I N 0.897 121.514 120.570 0.079 0.000 2.252 126 I HA -0.225 3.945 4.170 0.000 0.000 0.245 126 I C 2.266 178.411 176.117 0.046 0.000 1.102 126 I CA 1.207 62.552 61.300 0.075 0.000 1.385 126 I CB -0.578 37.487 38.000 0.109 0.000 1.064 126 I HN 0.115 nan 8.210 nan 0.000 0.414 127 T N 0.097 114.676 114.554 0.041 0.000 2.746 127 T HA -0.174 4.176 4.350 0.000 0.000 0.267 127 T C 1.925 176.641 174.700 0.027 0.000 1.039 127 T CA 2.023 64.141 62.100 0.030 0.000 1.142 127 T CB -0.397 68.487 68.868 0.026 0.000 0.866 127 T HN 0.364 nan 8.240 nan 0.000 0.444 128 T N 2.021 116.591 114.554 0.028 0.000 2.699 128 T HA -0.124 4.226 4.350 0.000 0.000 0.268 128 T C 2.165 176.879 174.700 0.025 0.000 1.036 128 T CA 1.336 63.452 62.100 0.026 0.000 1.147 128 T CB -0.573 68.310 68.868 0.025 0.000 0.862 128 T HN 0.223 nan 8.240 nan 0.000 0.446 129 V N 1.618 121.546 119.914 0.024 0.000 2.307 129 V HA -0.141 3.979 4.120 0.000 0.000 0.245 129 V C 2.441 178.542 176.094 0.011 0.000 1.045 129 V CA 1.770 64.080 62.300 0.016 0.000 1.024 129 V CB -0.622 31.207 31.823 0.011 0.000 0.651 129 V HN 0.339 nan 8.190 nan 0.000 0.449 130 K N 1.203 121.611 120.400 0.013 0.000 2.097 130 K HA -0.169 4.151 4.320 0.000 0.000 0.206 130 K C 1.878 178.488 176.600 0.017 0.000 1.049 130 K CA 1.654 57.946 56.287 0.009 0.000 0.933 130 K CB -0.560 31.947 32.500 0.011 0.000 0.717 130 K HN 0.410 nan 8.250 nan 0.000 0.442 131 N N 0.593 119.306 118.700 0.022 0.000 2.069 131 N HA -0.167 4.573 4.740 0.000 0.000 0.191 131 N C 1.647 177.179 175.510 0.036 0.000 1.031 131 N CA 1.788 54.854 53.050 0.027 0.000 0.852 131 N CB -0.600 37.902 38.487 0.026 0.000 1.018 131 N HN 0.383 nan 8.380 nan 0.000 0.423 132 A N 0.540 123.382 122.820 0.036 0.000 1.930 132 A HA -0.121 4.199 4.320 0.000 0.000 0.217 132 A C 2.437 180.063 177.584 0.070 0.000 1.175 132 A CA 2.052 54.120 52.037 0.052 0.000 0.627 132 A CB -0.669 18.356 19.000 0.041 0.000 0.815 132 A HN 0.490 nan 8.150 nan 0.000 0.443 133 S N -1.105 114.618 115.700 0.038 0.000 2.371 133 S HA -0.128 4.342 4.470 0.000 0.000 0.224 133 S C 1.888 176.529 174.600 0.069 0.000 1.029 133 S CA 1.745 59.964 58.200 0.032 0.000 0.978 133 S CB -1.200 61.981 63.200 -0.031 0.000 0.833 133 S HN 0.433 nan 8.310 nan 0.000 0.466 134 T N 2.624 117.206 114.554 0.045 0.000 2.665 134 T HA -0.108 4.242 4.350 0.000 0.000 0.268 134 T C 2.126 176.871 174.700 0.075 0.000 1.035 134 T CA 1.841 63.971 62.100 0.050 0.000 1.151 134 T CB -0.825 68.064 68.868 0.034 0.000 0.862 134 T HN 0.506 nan 8.240 nan 0.000 0.438 135 S N 0.664 116.410 115.700 0.078 0.000 2.365 135 S HA -0.099 4.371 4.470 0.000 0.000 0.225 135 S C 1.610 176.265 174.600 0.092 0.000 1.039 135 S CA 1.246 59.490 58.200 0.073 0.000 1.033 135 S CB -0.544 62.697 63.200 0.069 0.000 0.887 135 S HN 0.525 nan 8.310 nan 0.000 0.447 136 F N 2.225 122.179 119.950 0.006 0.000 2.069 136 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 136 F C 1.884 177.711 175.800 0.045 0.000 1.113 136 F CA 1.449 59.457 58.000 0.014 0.000 1.214 136 F CB -0.384 38.609 39.000 -0.011 0.000 0.978 136 F HN 0.095 nan 8.300 nan 0.000 0.474 137 L N -0.461 120.918 121.223 0.259 0.000 2.042 137 L HA -0.267 4.073 4.340 0.000 0.000 0.210 137 L C 2.332 179.310 176.870 0.179 0.000 1.076 137 L CA 1.873 56.849 54.840 0.225 0.000 0.749 137 L CB -1.469 40.629 42.059 0.066 0.000 0.893 137 L HN 0.181 nan 8.230 nan 0.000 0.432 138 T N -0.685 113.921 114.554 0.087 0.000 2.720 138 T HA -0.217 4.133 4.350 0.000 0.000 0.268 138 T C 1.936 176.631 174.700 -0.008 0.000 1.037 138 T CA 1.585 63.713 62.100 0.045 0.000 1.144 138 T CB -0.135 68.752 68.868 0.032 0.000 0.864 138 T HN 0.091 nan 8.240 nan 0.000 0.444 139 K N 1.868 122.228 120.400 -0.066 0.000 2.025 139 K HA 0.131 4.451 4.320 0.000 0.000 0.207 139 K C 2.309 178.821 176.600 -0.148 0.000 1.049 139 K CA 1.495 57.710 56.287 -0.121 0.000 0.933 139 K CB -0.938 31.453 32.500 -0.180 0.000 0.714 139 K HN 0.238 nan 8.250 nan 0.000 0.438 140 A N 1.143 123.837 122.820 -0.209 0.000 1.865 140 A HA -0.212 4.108 4.320 0.000 0.000 0.217 140 A C 2.019 179.544 177.584 -0.099 0.000 1.191 140 A CA 2.108 54.047 52.037 -0.163 0.000 0.623 140 A CB -0.568 18.384 19.000 -0.082 0.000 0.826 140 A HN 0.401 nan 8.150 nan 0.000 0.444 141 K N 0.218 120.591 120.400 -0.045 0.000 2.074 141 K HA -0.170 4.150 4.320 0.000 0.000 0.209 141 K C 2.379 178.943 176.600 -0.060 0.000 1.048 141 K CA 1.763 58.009 56.287 -0.068 0.000 0.926 141 K CB -0.297 32.202 32.500 -0.002 0.000 0.713 141 K HN 0.668 nan 8.250 nan 0.000 0.444 142 S N 0.741 116.413 115.700 -0.047 0.000 2.447 142 S HA -0.050 4.420 4.470 0.000 0.000 0.233 142 S C 1.347 175.916 174.600 -0.051 0.000 1.006 142 S CA 0.906 59.080 58.200 -0.043 0.000 0.957 142 S CB 0.094 63.273 63.200 -0.035 0.000 0.773 142 S HN 0.030 nan 8.310 nan 0.000 0.507 143 K N 1.654 122.014 120.400 -0.067 0.000 2.570 143 K HA 0.254 4.574 4.320 0.000 0.000 0.210 143 K C 1.453 178.014 176.600 -0.065 0.000 1.048 143 K CA 0.319 56.568 56.287 -0.064 0.000 1.167 143 K CB -0.702 31.755 32.500 -0.073 0.000 0.892 143 K HN 0.467 nan 8.250 nan 0.000 0.480 144 T N 0.502 115.015 114.554 -0.069 0.000 2.699 144 T HA -0.199 4.151 4.350 0.000 0.000 0.268 144 T C 1.788 176.455 174.700 -0.055 0.000 1.036 144 T CA 1.884 63.939 62.100 -0.074 0.000 1.147 144 T CB 0.101 68.923 68.868 -0.077 0.000 0.862 144 T HN 0.337 nan 8.240 nan 0.000 0.446 145 A N 0.868 123.662 122.820 -0.043 0.000 2.024 145 A HA -0.095 4.225 4.320 0.000 0.000 0.220 145 A C 1.891 179.457 177.584 -0.031 0.000 1.164 145 A CA 2.254 54.271 52.037 -0.034 0.000 0.643 145 A CB -0.561 18.423 19.000 -0.028 0.000 0.806 145 A HN 0.710 nan 8.150 nan 0.000 0.451 146 D N -0.803 119.577 120.400 -0.034 0.000 2.324 146 D HA 0.110 4.750 4.640 0.000 0.000 0.212 146 D C 1.564 177.846 176.300 -0.029 0.000 0.984 146 D CA 0.455 54.438 54.000 -0.029 0.000 0.885 146 D CB -0.030 40.752 40.800 -0.029 0.000 0.996 146 D HN 0.412 nan 8.370 nan 0.000 0.505 147 L N -0.179 121.020 121.223 -0.039 0.000 2.556 147 L HA 0.331 4.671 4.340 0.000 0.000 0.226 147 L C 1.850 178.698 176.870 -0.038 0.000 1.089 147 L CA 0.435 55.254 54.840 -0.036 0.000 0.864 147 L CB 0.392 42.422 42.059 -0.048 0.000 1.067 147 L HN 0.101 nan 8.230 nan 0.000 0.477 148 G N 0.322 109.095 108.800 -0.046 0.000 3.159 148 G HA2 0.072 4.032 3.960 0.000 0.000 0.232 148 G HA3 0.072 4.032 3.960 0.000 0.000 0.232 148 G C 0.433 175.314 174.900 -0.032 0.000 1.116 148 G CA -0.317 44.756 45.100 -0.045 0.000 0.767 148 G HN 0.244 nan 8.290 nan 0.000 0.547 149 K N 0.521 120.905 120.400 -0.026 0.000 2.180 149 K HA 0.254 4.574 4.320 0.000 0.000 0.251 149 K C 0.135 176.726 176.600 -0.015 0.000 1.014 149 K CA -0.353 55.922 56.287 -0.020 0.000 0.913 149 K CB 1.134 33.624 32.500 -0.017 0.000 1.008 149 K HN -0.235 nan 8.250 nan 0.000 0.490 150 D N 0.280 120.673 120.400 -0.013 0.000 2.265 150 D HA -0.145 4.495 4.640 0.000 0.000 0.208 150 D C -0.307 175.989 176.300 -0.007 0.000 0.977 150 D CA 1.506 55.500 54.000 -0.010 0.000 0.871 150 D CB 0.018 40.813 40.800 -0.008 0.000 0.925 150 D HN 0.540 nan 8.370 nan 0.000 0.485 151 D N 0.012 120.407 120.400 -0.007 0.000 2.429 151 D HA 0.083 4.723 4.640 0.000 0.000 0.255 151 D C -1.114 175.183 176.300 -0.005 0.000 1.257 151 D CA -0.371 53.626 54.000 -0.005 0.000 0.890 151 D CB 0.777 41.575 40.800 -0.004 0.000 1.267 151 D HN -0.337 nan 8.370 nan 0.000 0.521 152 V N 5.057 124.969 119.914 -0.004 0.000 2.387 152 V HA 0.157 4.277 4.120 0.000 0.000 0.260 152 V C 0.875 176.969 176.094 0.000 0.000 1.054 152 V CA -0.469 61.829 62.300 -0.003 0.000 0.967 152 V CB 0.347 32.169 31.823 -0.002 0.000 1.036 152 V HN 0.255 nan 8.190 nan 0.000 0.481 153 K N 3.533 123.933 120.400 -0.000 0.000 2.319 153 K HA 0.124 4.444 4.320 0.000 0.000 0.265 153 K C 0.637 177.240 176.600 0.004 0.000 1.000 153 K CA -0.482 55.806 56.287 0.002 0.000 0.943 153 K CB 0.827 33.327 32.500 0.000 0.000 0.950 153 K HN 0.501 nan 8.250 nan 0.000 0.485 154 D N 1.796 122.199 120.400 0.006 0.000 2.133 154 D HA -0.248 4.392 4.640 0.000 0.000 0.192 154 D C 1.803 178.109 176.300 0.009 0.000 1.001 154 D CA 2.043 56.047 54.000 0.008 0.000 0.844 154 D CB -0.370 40.434 40.800 0.007 0.000 0.944 154 D HN 0.680 nan 8.370 nan 0.000 0.447 155 A N 1.736 124.560 122.820 0.007 0.000 1.873 155 A HA -0.249 4.071 4.320 0.000 0.000 0.218 155 A C 1.914 179.503 177.584 0.007 0.000 1.193 155 A CA 2.221 54.262 52.037 0.007 0.000 0.629 155 A CB -0.557 18.445 19.000 0.004 0.000 0.826 155 A HN 0.100 nan 8.150 nan 0.000 0.447 156 D N -0.154 120.249 120.400 0.005 0.000 2.117 156 D HA -0.051 4.589 4.640 0.000 0.000 0.197 156 D C 2.284 178.589 176.300 0.009 0.000 0.987 156 D CA 1.470 55.471 54.000 0.003 0.000 0.829 156 D CB -0.502 40.297 40.800 -0.002 0.000 0.961 156 D HN 0.450 nan 8.370 nan 0.000 0.460 157 A N 1.392 124.220 122.820 0.014 0.000 1.883 157 A HA -0.247 4.073 4.320 0.000 0.000 0.217 157 A C 2.122 179.726 177.584 0.034 0.000 1.186 157 A CA 1.809 53.860 52.037 0.025 0.000 0.624 157 A CB -0.481 18.533 19.000 0.023 0.000 0.822 157 A HN 0.134 nan 8.150 nan 0.000 0.444 158 K N -0.477 119.939 120.400 0.027 0.000 2.074 158 K HA -0.144 4.176 4.320 0.000 0.000 0.209 158 K C 2.075 178.696 176.600 0.035 0.000 1.048 158 K CA 1.917 58.222 56.287 0.030 0.000 0.926 158 K CB -0.494 32.019 32.500 0.021 0.000 0.713 158 K HN 0.738 nan 8.250 nan 0.000 0.444 159 T N -2.021 112.548 114.554 0.025 0.000 3.098 159 T HA 0.048 4.398 4.350 0.000 0.000 0.266 159 T C 1.641 176.354 174.700 0.022 0.000 1.145 159 T CA 0.868 62.980 62.100 0.019 0.000 1.092 159 T CB 0.039 68.909 68.868 0.004 0.000 0.908 159 T HN 0.179 nan 8.240 nan 0.000 0.526 160 A N 1.840 124.685 122.820 0.041 0.000 1.944 160 A HA 0.547 4.867 4.320 0.000 0.000 0.207 160 A C 2.012 179.710 177.584 0.190 0.000 1.265 160 A CA 0.539 52.609 52.037 0.054 0.000 0.712 160 A CB 0.014 19.038 19.000 0.040 0.000 0.915 160 A HN 0.771 nan 8.150 nan 0.000 0.470 161 I N -4.012 116.657 120.570 0.165 0.000 4.225 161 I HA 0.369 4.539 4.170 0.000 0.000 0.327 161 I C -0.498 175.676 176.117 0.095 0.000 1.422 161 I CA -0.206 61.203 61.300 0.182 0.000 1.150 161 I CB 0.896 38.989 38.000 0.154 0.000 1.192 161 I HN -0.027 nan 8.210 nan 0.000 0.440 162 D N 2.558 123.004 120.400 0.076 0.000 2.441 162 D HA 0.290 4.930 4.640 0.000 0.000 0.231 162 D C 1.202 177.528 176.300 0.043 0.000 1.073 162 D CA -0.649 53.378 54.000 0.045 0.000 0.850 162 D CB 1.282 42.102 40.800 0.033 0.000 1.062 162 D HN 0.435 nan 8.370 nan 0.000 0.524 163 I N 1.156 121.746 120.570 0.033 0.000 2.756 163 I HA 0.057 4.227 4.170 0.000 0.000 0.262 163 I C 1.356 177.487 176.117 0.025 0.000 1.225 163 I CA 0.616 61.935 61.300 0.031 0.000 1.472 163 I CB 0.039 38.051 38.000 0.020 0.000 1.094 163 I HN 0.263 nan 8.210 nan 0.000 0.454 164 A N 0.662 123.493 122.820 0.020 0.000 2.379 164 A HA 0.100 4.420 4.320 0.000 0.000 0.236 164 A C 0.367 177.961 177.584 0.017 0.000 1.272 164 A CA -0.223 51.824 52.037 0.016 0.000 0.886 164 A CB -0.676 18.331 19.000 0.012 0.000 0.962 164 A HN 0.469 nan 8.150 nan 0.000 0.504 165 D N 0.579 120.992 120.400 0.021 0.000 2.417 165 D HA 0.148 4.788 4.640 0.000 0.000 0.250 165 D C 1.347 177.657 176.300 0.016 0.000 1.166 165 D CA 1.081 55.092 54.000 0.019 0.000 0.881 165 D CB 0.988 41.803 40.800 0.024 0.000 1.164 165 D HN 0.228 nan 8.370 nan 0.000 0.467 166 T N 0.665 115.227 114.554 0.013 0.000 3.107 166 T HA 0.304 4.654 4.350 0.000 0.000 0.249 166 T C 1.152 175.858 174.700 0.010 0.000 1.096 166 T CA -0.222 61.885 62.100 0.011 0.000 1.012 166 T CB 0.170 69.043 68.868 0.009 0.000 0.977 166 T HN 0.313 nan 8.240 nan 0.000 0.527 167 G N 1.231 110.037 108.800 0.010 0.000 2.508 167 G HA2 0.571 4.531 3.960 0.000 0.000 0.278 167 G HA3 0.571 4.531 3.960 0.000 0.000 0.278 167 G C 0.197 175.102 174.900 0.009 0.000 1.389 167 G CA -0.531 44.574 45.100 0.008 0.000 1.050 167 G HN 0.584 nan 8.290 nan 0.000 0.522 168 A N -0.692 122.132 122.820 0.006 0.000 2.448 168 A HA 0.452 4.772 4.320 0.000 0.000 0.239 168 A C 0.652 178.241 177.584 0.009 0.000 1.080 168 A CA -0.047 51.994 52.037 0.006 0.000 0.779 168 A CB 0.286 19.287 19.000 0.001 0.000 1.026 168 A HN 0.473 nan 8.150 nan 0.000 0.499 169 K N 1.631 122.037 120.400 0.010 0.000 3.109 169 K HA 0.103 4.423 4.320 0.000 0.000 0.214 169 K C -0.572 176.031 176.600 0.004 0.000 1.196 169 K CA -0.037 56.260 56.287 0.016 0.000 1.115 169 K CB 0.354 32.869 32.500 0.025 0.000 1.103 169 K HN 0.810 nan 8.250 nan 0.000 0.467 170 D N 0.063 120.459 120.400 -0.006 0.000 2.340 170 D HA -0.005 4.635 4.640 0.000 0.000 0.217 170 D C 0.363 176.641 176.300 -0.036 0.000 1.081 170 D CA -0.117 53.873 54.000 -0.017 0.000 0.842 170 D CB 0.350 41.142 40.800 -0.013 0.000 0.934 170 D HN 0.097 nan 8.370 nan 0.000 0.511 171 K N -0.461 119.911 120.400 -0.046 0.000 2.619 171 K HA 0.389 4.709 4.320 0.000 0.000 0.201 171 K C 0.635 177.144 176.600 -0.152 0.000 1.090 171 K CA 0.165 56.404 56.287 -0.080 0.000 1.063 171 K CB 1.721 34.188 32.500 -0.054 0.000 0.810 171 K HN 0.159 nan 8.250 nan 0.000 0.506 172 G N 0.411 109.117 108.800 -0.155 0.000 3.006 172 G HA2 -0.214 3.746 3.960 0.000 0.000 0.195 172 G HA3 -0.214 3.746 3.960 0.000 0.000 0.195 172 G C 1.100 176.028 174.900 0.046 0.000 1.034 172 G CA 0.038 44.958 45.100 -0.300 0.000 0.807 172 G HN 0.193 nan 8.290 nan 0.000 0.469 173 A N 0.771 123.646 122.820 0.092 0.000 1.917 173 A HA 0.049 4.369 4.320 0.000 0.000 0.219 173 A C 1.969 179.624 177.584 0.117 0.000 1.182 173 A CA 2.682 54.801 52.037 0.137 0.000 0.633 173 A CB -0.417 18.631 19.000 0.081 0.000 0.819 173 A HN 0.624 nan 8.150 nan 0.000 0.448 174 E N 0.168 120.412 120.200 0.073 0.000 2.051 174 E HA -0.184 4.166 4.350 0.000 0.000 0.192 174 E C 1.817 178.470 176.600 0.088 0.000 0.991 174 E CA 1.884 58.321 56.400 0.061 0.000 0.799 174 E CB -0.330 29.390 29.700 0.034 0.000 0.748 174 E HN 0.632 nan 8.360 nan 0.000 0.449 175 E N -0.289 119.979 120.200 0.113 0.000 2.110 175 E HA -0.136 4.214 4.350 0.000 0.000 0.193 175 E C 1.865 178.613 176.600 0.246 0.000 0.988 175 E CA 0.955 57.456 56.400 0.168 0.000 0.804 175 E CB -0.285 29.510 29.700 0.158 0.000 0.745 175 E HN 0.230 nan 8.360 nan 0.000 0.458 176 L N 0.432 121.857 121.223 0.336 0.000 2.141 176 L HA -0.080 4.260 4.340 0.000 0.000 0.209 176 L C 1.768 178.677 176.870 0.065 0.000 1.094 176 L CA 1.434 56.374 54.840 0.168 0.000 0.763 176 L CB -0.165 41.995 42.059 0.168 0.000 0.908 176 L HN 0.169 nan 8.230 nan 0.000 0.437 177 I N -0.729 119.888 120.570 0.078 0.000 2.202 177 I HA -0.305 3.865 4.170 0.000 0.000 0.242 177 I C 2.350 178.493 176.117 0.042 0.000 1.091 177 I CA 1.285 62.614 61.300 0.047 0.000 1.368 177 I CB -0.433 37.594 38.000 0.046 0.000 1.058 177 I HN 0.229 nan 8.210 nan 0.000 0.410 178 K N 0.561 120.993 120.400 0.053 0.000 2.063 178 K HA -0.227 4.093 4.320 0.000 0.000 0.208 178 K C 2.099 178.721 176.600 0.037 0.000 1.048 178 K CA 1.364 57.678 56.287 0.045 0.000 0.928 178 K CB -0.420 32.109 32.500 0.050 0.000 0.713 178 K HN 0.144 nan 8.250 nan 0.000 0.442 179 L N 2.035 123.279 121.223 0.036 0.000 2.042 179 L HA -0.175 4.165 4.340 0.000 0.000 0.210 179 L C 1.730 178.603 176.870 0.005 0.000 1.076 179 L CA 1.773 56.618 54.840 0.009 0.000 0.749 179 L CB -0.668 41.373 42.059 -0.031 0.000 0.893 179 L HN 0.177 nan 8.230 nan 0.000 0.432 180 N N -0.862 117.840 118.700 0.004 0.000 2.120 180 N HA -0.163 4.577 4.740 0.000 0.000 0.188 180 N C 1.639 177.179 175.510 0.050 0.000 1.024 180 N CA 1.986 55.049 53.050 0.022 0.000 0.852 180 N CB -0.176 38.318 38.487 0.012 0.000 1.003 180 N HN 0.477 nan 8.380 nan 0.000 0.424 181 T N 0.981 115.557 114.554 0.036 0.000 2.746 181 T HA -0.045 4.305 4.350 0.000 0.000 0.267 181 T C 1.984 176.703 174.700 0.031 0.000 1.039 181 T CA 1.328 63.448 62.100 0.033 0.000 1.142 181 T CB -0.299 68.585 68.868 0.027 0.000 0.866 181 T HN 0.321 nan 8.240 nan 0.000 0.444 182 A N 1.186 124.025 122.820 0.030 0.000 1.877 182 A HA -0.025 4.295 4.320 0.000 0.000 0.216 182 A C 2.269 179.871 177.584 0.030 0.000 1.186 182 A CA 1.306 53.359 52.037 0.027 0.000 0.620 182 A CB -0.758 18.257 19.000 0.025 0.000 0.822 182 A HN 0.421 nan 8.150 nan 0.000 0.443 183 I N 0.147 120.743 120.570 0.043 0.000 2.394 183 I HA -0.157 4.013 4.170 0.000 0.000 0.251 183 I C 1.474 177.619 176.117 0.046 0.000 1.136 183 I CA 1.590 62.926 61.300 0.060 0.000 1.425 183 I CB -0.409 37.646 38.000 0.092 0.000 1.079 183 I HN 0.240 nan 8.210 nan 0.000 0.425 184 D N 0.937 121.368 120.400 0.051 0.000 2.116 184 D HA -0.200 4.441 4.640 0.000 0.000 0.193 184 D C 2.272 178.544 176.300 -0.048 0.000 0.998 184 D CA 1.753 55.728 54.000 -0.041 0.000 0.836 184 D CB -0.380 40.419 40.800 -0.002 0.000 0.951 184 D HN 0.466 nan 8.370 nan 0.000 0.449 185 A N 0.489 123.304 122.820 -0.009 0.000 1.902 185 A HA -0.156 4.164 4.320 0.000 0.000 0.217 185 A C 2.176 179.763 177.584 0.005 0.000 1.181 185 A CA 1.134 53.170 52.037 -0.001 0.000 0.623 185 A CB -0.788 18.218 19.000 0.011 0.000 0.818 185 A HN 0.253 nan 8.150 nan 0.000 0.443 186 L N -0.820 120.411 121.223 0.013 0.000 2.017 186 L HA -0.135 4.205 4.340 0.000 0.000 0.208 186 L C 2.269 179.147 176.870 0.013 0.000 1.073 186 L CA 2.002 56.862 54.840 0.034 0.000 0.745 186 L CB -0.656 41.420 42.059 0.029 0.000 0.894 186 L HN 0.365 nan 8.230 nan 0.000 0.432 187 L N -0.958 120.236 121.223 -0.047 0.000 2.012 187 L HA -0.209 4.131 4.340 0.000 0.000 0.210 187 L C 2.384 179.219 176.870 -0.059 0.000 1.073 187 L CA 2.494 57.279 54.840 -0.092 0.000 0.748 187 L CB -1.237 40.687 42.059 -0.224 0.000 0.891 187 L HN 0.346 nan 8.230 nan 0.000 0.431 188 T N -0.960 113.560 114.554 -0.057 0.000 2.665 188 T HA -0.204 4.146 4.350 0.000 0.000 0.268 188 T C 2.010 176.710 174.700 0.001 0.000 1.035 188 T CA 1.855 63.936 62.100 -0.033 0.000 1.151 188 T CB -0.403 68.449 68.868 -0.027 0.000 0.862 188 T HN 0.399 nan 8.240 nan 0.000 0.438 189 S N 0.867 116.581 115.700 0.024 0.000 2.368 189 S HA -0.011 4.460 4.470 0.000 0.000 0.225 189 S C 2.534 177.184 174.600 0.082 0.000 1.030 189 S CA 0.968 59.197 58.200 0.048 0.000 0.999 189 S CB -0.506 62.731 63.200 0.062 0.000 0.844 189 S HN 0.589 nan 8.310 nan 0.000 0.459 190 A N 1.556 124.452 122.820 0.127 0.000 1.898 190 A HA -0.119 4.201 4.320 0.000 0.000 0.216 190 A C 1.985 179.634 177.584 0.109 0.000 1.181 190 A CA 1.301 53.462 52.037 0.207 0.000 0.620 190 A CB -0.471 18.649 19.000 0.199 0.000 0.819 190 A HN 0.541 nan 8.150 nan 0.000 0.442 191 E N -0.160 120.067 120.200 0.044 0.000 2.106 191 E HA -0.087 4.263 4.350 0.000 0.000 0.192 191 E C 2.319 178.931 176.600 0.020 0.000 0.984 191 E CA 0.818 57.229 56.400 0.019 0.000 0.806 191 E CB -0.298 29.395 29.700 -0.011 0.000 0.750 191 E HN 0.608 nan 8.360 nan 0.000 0.458 192 A N 1.847 124.679 122.820 0.019 0.000 1.908 192 A HA -0.159 4.161 4.320 0.000 0.000 0.218 192 A C 2.446 180.040 177.584 0.017 0.000 1.181 192 A CA 1.787 53.832 52.037 0.013 0.000 0.627 192 A CB -0.631 18.374 19.000 0.010 0.000 0.818 192 A HN 0.291 nan 8.150 nan 0.000 0.445 193 A N -0.580 122.257 122.820 0.029 0.000 1.908 193 A HA -0.025 4.295 4.320 0.000 0.000 0.218 193 A C 2.252 179.850 177.584 0.024 0.000 1.181 193 A CA 1.853 53.904 52.037 0.023 0.000 0.627 193 A CB -1.008 18.012 19.000 0.034 0.000 0.818 193 A HN 0.398 nan 8.150 nan 0.000 0.445 194 V N 0.628 120.564 119.914 0.037 0.000 2.255 194 V HA -0.286 3.834 4.120 0.000 0.000 0.247 194 V C 3.085 179.189 176.094 0.016 0.000 1.051 194 V CA 2.683 65.001 62.300 0.029 0.000 1.018 194 V CB -1.497 30.345 31.823 0.031 0.000 0.641 194 V HN 0.860 nan 8.190 nan 0.000 0.445 195 T N -1.007 113.554 114.554 0.012 0.000 2.746 195 T HA -0.145 4.205 4.350 0.000 0.000 0.267 195 T C 1.942 176.644 174.700 0.004 0.000 1.039 195 T CA 1.517 63.621 62.100 0.006 0.000 1.142 195 T CB -0.578 68.292 68.868 0.003 0.000 0.866 195 T HN 0.479 nan 8.240 nan 0.000 0.444 196 A N 2.095 124.917 122.820 0.004 0.000 1.917 196 A HA 0.191 4.511 4.320 0.000 0.000 0.219 196 A C 2.826 180.410 177.584 0.000 0.000 1.182 196 A CA 2.226 54.263 52.037 0.001 0.000 0.633 196 A CB -1.437 17.562 19.000 -0.002 0.000 0.819 196 A HN 0.822 nan 8.150 nan 0.000 0.448 197 A N -0.546 122.275 122.820 0.002 0.000 1.968 197 A HA 0.052 4.372 4.320 0.000 0.000 0.217 197 A C 2.095 179.680 177.584 0.003 0.000 1.169 197 A CA 1.341 53.379 52.037 0.002 0.000 0.638 197 A CB -0.480 18.524 19.000 0.005 0.000 0.812 197 A HN 0.502 nan 8.150 nan 0.000 0.446 198 I N -0.203 120.370 120.570 0.004 0.000 2.286 198 I HA -0.176 3.994 4.170 0.000 0.000 0.245 198 I C 1.936 178.054 176.117 0.002 0.000 1.104 198 I CA 1.001 62.303 61.300 0.003 0.000 1.397 198 I CB -0.347 37.655 38.000 0.004 0.000 1.072 198 I HN 0.233 nan 8.210 nan 0.000 0.417 199 N N 1.260 119.960 118.700 0.001 0.000 2.216 199 N HA -0.048 4.692 4.740 0.000 0.000 0.183 199 N C 1.883 177.392 175.510 -0.001 0.000 1.017 199 N CA 1.331 54.381 53.050 -0.000 0.000 0.861 199 N CB -0.382 38.104 38.487 -0.000 0.000 0.986 199 N HN 0.277 nan 8.380 nan 0.000 0.428 200 A N 1.406 124.225 122.820 -0.002 0.000 2.024 200 A HA -0.076 4.245 4.320 0.000 0.000 0.220 200 A C 1.302 178.884 177.584 -0.002 0.000 1.164 200 A CA 0.398 52.434 52.037 -0.003 0.000 0.643 200 A CB -0.706 18.291 19.000 -0.004 0.000 0.806 200 A HN 0.300 nan 8.150 nan 0.000 0.451 201 L N 0.000 121.222 121.223 -0.001 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 -0.001 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