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_C 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 1.763 122.331 120.570 -0.002 0.000 2.472 39 I HA 0.538 4.708 4.170 0.000 0.000 0.290 39 I C 0.422 176.538 176.117 -0.002 0.000 1.016 39 I CA 0.328 61.626 61.300 -0.002 0.000 1.348 39 I CB 1.466 39.465 38.000 -0.002 0.000 1.417 39 I HN 0.586 nan 8.210 nan 0.000 0.521 40 D N 6.307 126.705 120.400 -0.003 0.000 2.522 40 D HA 0.094 4.734 4.640 0.000 0.000 0.218 40 D C 1.148 177.447 176.300 -0.002 0.000 1.149 40 D CA -0.258 53.741 54.000 -0.002 0.000 0.981 40 D CB 0.441 41.239 40.800 -0.003 0.000 1.041 40 D HN 0.320 nan 8.370 nan 0.000 0.518 41 L N 3.268 124.490 121.223 -0.001 0.000 2.082 41 L HA -0.296 4.044 4.340 0.000 0.000 0.223 41 L C 2.100 178.970 176.870 -0.001 0.000 1.086 41 L CA 2.414 57.253 54.840 -0.001 0.000 0.793 41 L CB -1.066 40.992 42.059 -0.001 0.000 0.896 41 L HN 0.552 nan 8.230 nan 0.000 0.441 42 A N -2.760 120.059 122.820 -0.001 0.000 1.929 42 A HA -0.153 4.167 4.320 0.000 0.000 0.216 42 A C 2.261 179.845 177.584 -0.001 0.000 1.176 42 A CA 1.957 53.993 52.037 -0.001 0.000 0.628 42 A CB -0.819 18.181 19.000 -0.001 0.000 0.816 42 A HN 0.466 nan 8.150 nan 0.000 0.444 43 T N 0.061 114.614 114.554 -0.002 0.000 2.777 43 T HA -0.096 4.255 4.350 0.000 0.000 0.266 43 T C 1.766 176.464 174.700 -0.003 0.000 1.040 43 T CA 1.553 63.651 62.100 -0.004 0.000 1.141 43 T CB -0.311 68.554 68.868 -0.005 0.000 0.868 43 T HN 0.311 nan 8.240 nan 0.000 0.444 44 I N 0.860 121.429 120.570 -0.003 0.000 2.226 44 I HA -0.160 4.010 4.170 0.000 0.000 0.245 44 I C 2.704 178.821 176.117 -0.000 0.000 1.100 44 I CA 1.301 62.600 61.300 -0.002 0.000 1.374 44 I CB -0.433 37.566 38.000 -0.002 0.000 1.057 44 I HN 0.192 nan 8.210 nan 0.000 0.413 45 T N 0.029 114.583 114.554 0.001 0.000 2.708 45 T HA -0.196 4.154 4.350 0.000 0.000 0.266 45 T C 2.117 176.819 174.700 0.004 0.000 1.037 45 T CA 1.215 63.316 62.100 0.002 0.000 1.146 45 T CB -0.067 68.802 68.868 0.002 0.000 0.865 45 T HN 0.144 nan 8.240 nan 0.000 0.435 46 K N 1.031 121.433 120.400 0.002 0.000 2.032 46 K HA -0.066 4.254 4.320 0.000 0.000 0.209 46 K C 2.145 178.747 176.600 0.004 0.000 1.048 46 K CA 1.453 57.742 56.287 0.003 0.000 0.927 46 K CB -0.541 31.959 32.500 0.000 0.000 0.712 46 K HN 0.459 nan 8.250 nan 0.000 0.441 47 N N 0.658 119.358 118.700 -0.000 0.000 2.094 47 N HA -0.206 4.534 4.740 0.000 0.000 0.191 47 N C 1.961 177.475 175.510 0.005 0.000 1.023 47 N CA 1.332 54.380 53.050 -0.002 0.000 0.857 47 N CB -0.208 38.276 38.487 -0.006 0.000 1.013 47 N HN 0.244 nan 8.380 nan 0.000 0.426 48 I N -0.142 120.433 120.570 0.008 0.000 2.286 48 I HA -0.123 4.047 4.170 0.000 0.000 0.245 48 I C 2.008 178.137 176.117 0.020 0.000 1.104 48 I CA 1.394 62.702 61.300 0.013 0.000 1.397 48 I CB -0.529 37.477 38.000 0.010 0.000 1.072 48 I HN -0.088 nan 8.210 nan 0.000 0.417 49 T N 1.129 115.693 114.554 0.018 0.000 2.652 49 T HA -0.194 4.156 4.350 0.000 0.000 0.267 49 T C 1.565 176.285 174.700 0.034 0.000 1.039 49 T CA 2.078 64.191 62.100 0.022 0.000 1.153 49 T CB -0.493 68.385 68.868 0.016 0.000 0.863 49 T HN 0.464 nan 8.240 nan 0.000 0.428 50 D N 1.126 121.544 120.400 0.030 0.000 2.106 50 D HA -0.092 4.548 4.640 0.000 0.000 0.191 50 D C 2.300 178.647 176.300 0.077 0.000 0.997 50 D CA 1.511 55.536 54.000 0.042 0.000 0.834 50 D CB -0.505 40.304 40.800 0.015 0.000 0.956 50 D HN 0.428 nan 8.370 nan 0.000 0.448 51 A N 0.366 123.223 122.820 0.062 0.000 1.930 51 A HA -0.086 4.235 4.320 0.000 0.000 0.217 51 A C 2.542 180.201 177.584 0.126 0.000 1.175 51 A CA 0.975 53.069 52.037 0.095 0.000 0.627 51 A CB -0.570 18.461 19.000 0.051 0.000 0.815 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 V N -0.116 119.844 119.914 0.076 0.000 2.358 52 V HA -0.235 3.885 4.120 0.000 0.000 0.246 52 V C 3.045 179.174 176.094 0.059 0.000 1.047 52 V CA 1.877 64.211 62.300 0.057 0.000 1.035 52 V CB -1.153 30.689 31.823 0.032 0.000 0.658 52 V HN 0.601 nan 8.190 nan 0.000 0.452 53 A N -0.518 122.346 122.820 0.073 0.000 1.902 53 A HA -0.232 4.088 4.320 0.000 0.000 0.217 53 A C 2.111 179.742 177.584 0.077 0.000 1.181 53 A CA 1.953 54.028 52.037 0.062 0.000 0.623 53 A CB -0.707 18.332 19.000 0.066 0.000 0.818 53 A HN 0.507 nan 8.150 nan 0.000 0.443 54 F N 1.028 120.974 119.950 -0.005 0.000 2.134 54 F HA -0.074 4.453 4.527 0.000 0.000 0.299 54 F C 2.503 178.299 175.800 -0.007 0.000 1.097 54 F CA 1.163 59.160 58.000 -0.006 0.000 1.264 54 F CB -0.462 38.535 39.000 -0.007 0.000 1.001 54 F HN 0.237 nan 8.300 nan 0.000 0.479 55 A N 0.019 122.838 122.820 -0.001 0.000 1.969 55 A HA -0.199 4.121 4.320 0.000 0.000 0.218 55 A C 2.329 179.825 177.584 -0.147 0.000 1.169 55 A CA 1.661 53.642 52.037 -0.092 0.000 0.635 55 A CB -0.800 18.210 19.000 0.016 0.000 0.810 55 A HN 0.460 nan 8.150 nan 0.000 0.445 56 K N -0.159 120.182 120.400 -0.098 0.000 2.026 56 K HA -0.119 4.201 4.320 0.000 0.000 0.208 56 K C 2.224 178.748 176.600 -0.125 0.000 1.048 56 K CA 1.630 57.868 56.287 -0.082 0.000 0.929 56 K CB -0.232 32.243 32.500 -0.042 0.000 0.713 56 K HN 0.403 nan 8.250 nan 0.000 0.439 57 S N 0.451 116.042 115.700 -0.181 0.000 2.359 57 S HA -0.123 4.347 4.470 0.000 0.000 0.224 57 S C 1.958 176.412 174.600 -0.244 0.000 1.035 57 S CA 1.394 59.473 58.200 -0.202 0.000 1.018 57 S CB -0.172 62.892 63.200 -0.226 0.000 0.876 57 S HN 0.154 nan 8.310 nan 0.000 0.448 58 V N 1.712 121.397 119.914 -0.382 0.000 2.295 58 V HA -0.168 3.952 4.120 0.000 0.000 0.246 58 V C 2.384 178.397 176.094 -0.135 0.000 1.049 58 V CA 1.939 64.059 62.300 -0.300 0.000 1.024 58 V CB -0.559 31.030 31.823 -0.389 0.000 0.648 58 V HN 0.339 nan 8.190 nan 0.000 0.447 59 K N 0.763 121.093 120.400 -0.116 0.000 2.103 59 K HA -0.238 4.082 4.320 0.000 0.000 0.207 59 K C 1.777 178.371 176.600 -0.011 0.000 1.048 59 K CA 2.030 58.294 56.287 -0.039 0.000 0.930 59 K CB -0.654 31.820 32.500 -0.043 0.000 0.716 59 K HN 0.542 nan 8.250 nan 0.000 0.444 60 D N -0.666 119.704 120.400 -0.049 0.000 2.104 60 D HA -0.149 4.491 4.640 0.000 0.000 0.194 60 D C 1.647 177.920 176.300 -0.045 0.000 0.994 60 D CA 1.663 55.636 54.000 -0.045 0.000 0.830 60 D CB -0.006 40.759 40.800 -0.058 0.000 0.959 60 D HN 0.051 nan 8.370 nan 0.000 0.452 61 V N 0.354 120.235 119.914 -0.054 0.000 2.343 61 V HA -0.251 3.870 4.120 0.000 0.000 0.247 61 V C 2.487 178.566 176.094 -0.025 0.000 1.051 61 V CA 2.089 64.358 62.300 -0.052 0.000 1.036 61 V CB -0.866 30.921 31.823 -0.060 0.000 0.654 61 V HN 0.475 nan 8.190 nan 0.000 0.451 62 H N 0.296 119.317 119.070 -0.082 0.000 2.353 62 H HA -0.162 4.394 4.556 0.000 0.000 0.300 62 H C 2.357 177.647 175.328 -0.062 0.000 1.090 62 H CA 2.089 58.097 56.048 -0.067 0.000 1.327 62 H CB -0.008 29.719 29.762 -0.057 0.000 1.383 62 H HN 0.413 nan 8.280 nan 0.000 0.508 63 T N 1.642 116.167 114.554 -0.047 0.000 2.684 63 T HA -0.123 4.227 4.350 0.000 0.000 0.267 63 T C 2.422 177.040 174.700 -0.135 0.000 1.036 63 T CA 1.197 63.243 62.100 -0.091 0.000 1.148 63 T CB -0.298 68.554 68.868 -0.026 0.000 0.863 63 T HN 0.239 nan 8.240 nan 0.000 0.436 64 L N 0.589 121.743 121.223 -0.114 0.000 2.042 64 L HA -0.113 4.227 4.340 0.000 0.000 0.210 64 L C 2.632 179.405 176.870 -0.162 0.000 1.076 64 L CA 1.007 55.775 54.840 -0.120 0.000 0.749 64 L CB -0.619 41.377 42.059 -0.105 0.000 0.893 64 L HN 0.172 nan 8.230 nan 0.000 0.432 65 V N -0.328 119.467 119.914 -0.199 0.000 2.244 65 V HA -0.294 3.826 4.120 0.000 0.000 0.244 65 V C 2.536 178.484 176.094 -0.244 0.000 1.042 65 V CA 1.643 63.805 62.300 -0.230 0.000 1.006 65 V CB -0.534 31.159 31.823 -0.217 0.000 0.641 65 V HN 0.399 nan 8.190 nan 0.000 0.446 66 K N 0.611 120.813 120.400 -0.330 0.000 2.173 66 K HA -0.240 4.080 4.320 0.000 0.000 0.207 66 K C 2.351 178.857 176.600 -0.157 0.000 1.046 66 K CA 1.915 58.042 56.287 -0.267 0.000 0.929 66 K CB -0.350 31.953 32.500 -0.329 0.000 0.720 66 K HN 0.651 nan 8.250 nan 0.000 0.453 67 S N 0.634 116.249 115.700 -0.142 0.000 2.465 67 S HA -0.106 4.364 4.470 0.000 0.000 0.241 67 S C 1.785 176.335 174.600 -0.083 0.000 1.000 67 S CA 0.729 58.872 58.200 -0.095 0.000 0.964 67 S CB -0.308 62.843 63.200 -0.083 0.000 0.763 67 S HN 0.178 nan 8.310 nan 0.000 0.512 68 I N 2.718 123.226 120.570 -0.105 0.000 2.614 68 I HA -0.066 4.105 4.170 0.000 0.000 0.258 68 I C 1.620 177.706 176.117 -0.051 0.000 1.189 68 I CA 0.809 62.059 61.300 -0.084 0.000 1.462 68 I CB -1.435 36.489 38.000 -0.127 0.000 1.092 68 I HN 0.256 nan 8.210 nan 0.000 0.442 69 D N 0.927 121.293 120.400 -0.057 0.000 2.178 69 D HA -0.149 4.491 4.640 0.000 0.000 0.202 69 D C 2.036 178.322 176.300 -0.024 0.000 0.974 69 D CA 0.857 54.836 54.000 -0.035 0.000 0.841 69 D CB 0.006 40.783 40.800 -0.038 0.000 0.953 69 D HN 0.246 nan 8.370 nan 0.000 0.478 70 E N 0.508 120.689 120.200 -0.031 0.000 2.106 70 E HA -0.062 4.288 4.350 0.000 0.000 0.192 70 E C 2.463 179.055 176.600 -0.013 0.000 0.984 70 E CA 0.237 56.624 56.400 -0.021 0.000 0.806 70 E CB -0.380 29.305 29.700 -0.025 0.000 0.750 70 E HN 0.359 nan 8.360 nan 0.000 0.458 71 L N 0.261 121.475 121.223 -0.015 0.000 2.093 71 L HA -0.102 4.238 4.340 0.000 0.000 0.208 71 L C 2.407 179.281 176.870 0.007 0.000 1.085 71 L CA 1.122 55.960 54.840 -0.003 0.000 0.755 71 L CB -0.525 41.534 42.059 -0.001 0.000 0.904 71 L HN 0.058 nan 8.230 nan 0.000 0.435 72 A N -0.065 122.759 122.820 0.007 0.000 1.969 72 A HA -0.202 4.119 4.320 0.000 0.000 0.218 72 A C 2.272 179.862 177.584 0.010 0.000 1.169 72 A CA 1.392 53.437 52.037 0.014 0.000 0.635 72 A CB -0.335 18.675 19.000 0.016 0.000 0.810 72 A HN 0.282 nan 8.150 nan 0.000 0.445 73 K N -0.499 119.903 120.400 0.004 0.000 2.281 73 K HA -0.061 4.259 4.320 0.000 0.000 0.203 73 K C 1.755 178.357 176.600 0.004 0.000 1.046 73 K CA 1.000 57.289 56.287 0.003 0.000 0.938 73 K CB -0.178 32.321 32.500 -0.001 0.000 0.737 73 K HN 0.478 nan 8.250 nan 0.000 0.458 74 A N 0.605 123.429 122.820 0.006 0.000 2.267 74 A HA 0.151 4.471 4.320 0.000 0.000 0.213 74 A C 0.641 178.231 177.584 0.009 0.000 1.192 74 A CA -0.285 51.756 52.037 0.006 0.000 0.851 74 A CB -0.047 18.956 19.000 0.006 0.000 0.881 74 A HN 0.119 nan 8.150 nan 0.000 0.494 75 I N 0.980 121.557 120.570 0.012 0.000 2.919 75 I HA 0.039 4.210 4.170 0.000 0.000 0.299 75 I C 1.548 177.671 176.117 0.009 0.000 1.221 75 I CA 1.485 62.792 61.300 0.013 0.000 1.424 75 I CB -0.018 37.992 38.000 0.016 0.000 1.358 75 I HN 0.489 nan 8.210 nan 0.000 0.551 76 G N 4.865 113.670 108.800 0.008 0.000 2.225 76 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 76 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 76 G C 0.113 175.016 174.900 0.005 0.000 1.024 76 G CA -0.092 45.012 45.100 0.006 0.000 0.784 76 G HN 0.598 nan 8.290 nan 0.000 0.507 77 K N -0.048 120.355 120.400 0.005 0.000 2.316 77 K HA 0.482 4.802 4.320 0.000 0.000 0.251 77 K C 0.208 176.811 176.600 0.004 0.000 0.934 77 K CA -0.833 55.456 56.287 0.004 0.000 0.802 77 K CB 2.369 34.871 32.500 0.004 0.000 1.171 77 K HN 0.456 nan 8.250 nan 0.000 0.426 78 K N 2.168 122.570 120.400 0.003 0.000 2.166 78 K HA 0.439 4.759 4.320 0.000 0.000 0.245 78 K C -0.209 176.392 176.600 0.002 0.000 0.967 78 K CA -0.709 55.579 56.287 0.002 0.000 0.863 78 K CB 0.925 33.426 32.500 0.002 0.000 1.107 78 K HN 0.462 nan 8.250 nan 0.000 0.436 79 I N 2.399 122.970 120.570 0.002 0.000 2.436 79 I HA 0.212 4.382 4.170 0.000 0.000 0.289 79 I C 0.576 176.693 176.117 0.001 0.000 1.083 79 I CA -0.371 60.930 61.300 0.001 0.000 1.372 79 I CB 0.286 38.286 38.000 0.001 0.000 1.408 79 I HN 0.818 nan 8.210 nan 0.000 0.516 80 G N 3.534 112.335 108.800 0.001 0.000 2.932 80 G HA2 0.523 4.483 3.960 0.000 0.000 0.283 80 G HA3 0.523 4.483 3.960 0.000 0.000 0.283 80 G C 0.779 175.679 174.900 0.000 0.000 1.336 80 G CA -0.159 44.942 45.100 0.001 0.000 1.056 80 G HN 0.670 nan 8.290 nan 0.000 0.522 81 A N -0.463 122.357 122.820 0.000 0.000 2.042 81 A HA -0.093 4.227 4.320 0.000 0.000 0.222 81 A C 1.641 179.225 177.584 0.000 0.000 1.167 81 A CA 1.638 53.675 52.037 0.000 0.000 0.649 81 A CB -0.204 18.796 19.000 0.000 0.000 0.809 81 A HN 0.490 nan 8.150 nan 0.000 0.457 82 N N -1.146 117.555 118.700 0.000 0.000 2.291 82 N HA 0.356 5.097 4.740 0.000 0.000 0.244 82 N C 0.457 175.967 175.510 0.000 0.000 1.216 82 N CA 0.883 53.934 53.050 0.000 0.000 0.879 82 N CB 1.119 39.606 38.487 0.000 0.000 1.167 82 N HN 0.617 nan 8.380 nan 0.000 0.515 83 G N 0.404 109.204 108.800 0.000 0.000 2.352 83 G HA2 -0.127 3.833 3.960 0.000 0.000 0.324 83 G HA3 -0.127 3.833 3.960 0.000 0.000 0.324 83 G C -0.965 173.935 174.900 0.000 0.000 1.249 83 G CA -0.961 44.139 45.100 0.000 0.000 1.053 83 G HN 0.062 nan 8.290 nan 0.000 0.492 84 L N 0.837 122.060 121.223 0.001 0.000 2.499 84 L HA 0.416 4.756 4.340 0.000 0.000 0.273 84 L C 0.694 177.565 176.870 0.001 0.000 1.195 84 L CA 0.656 55.496 54.840 0.001 0.000 0.882 84 L CB 0.395 42.455 42.059 0.001 0.000 1.133 84 L HN 0.650 nan 8.230 nan 0.000 0.483 85 E N 0.805 121.006 120.200 0.002 0.000 2.393 85 E HA 0.302 4.652 4.350 0.000 0.000 0.273 85 E C -0.976 175.625 176.600 0.002 0.000 0.918 85 E CA -0.770 55.631 56.400 0.002 0.000 0.773 85 E CB 2.011 31.712 29.700 0.001 0.000 1.275 85 E HN 0.434 nan 8.360 nan 0.000 0.451 86 T N 1.494 116.049 114.554 0.002 0.000 2.853 86 T HA 0.172 4.522 4.350 0.000 0.000 0.298 86 T C -0.740 173.962 174.700 0.002 0.000 0.978 86 T CA 0.468 62.570 62.100 0.002 0.000 1.152 86 T CB -0.002 68.868 68.868 0.002 0.000 0.914 86 T HN 0.392 nan 8.240 nan 0.000 0.539 87 D N 1.950 122.351 120.400 0.002 0.000 2.411 87 D HA 0.428 5.069 4.640 0.000 0.000 0.239 87 D C -0.081 176.220 176.300 0.002 0.000 1.307 87 D CA -0.372 53.630 54.000 0.002 0.000 0.930 87 D CB 0.318 41.119 40.800 0.002 0.000 1.395 87 D HN 0.680 nan 8.370 nan 0.000 0.536 88 A N 3.338 126.159 122.820 0.002 0.000 2.555 88 A HA 0.407 4.727 4.320 0.000 0.000 0.233 88 A C 0.615 178.200 177.584 0.002 0.000 1.060 88 A CA 0.662 52.700 52.037 0.003 0.000 0.759 88 A CB 0.166 19.167 19.000 0.002 0.000 0.995 88 A HN 0.745 nan 8.150 nan 0.000 0.506 89 D N -0.440 119.962 120.400 0.003 0.000 3.672 89 D HA -0.172 4.468 4.640 0.000 0.000 0.258 89 D C 0.053 176.354 176.300 0.002 0.000 1.876 89 D CA 1.328 55.330 54.000 0.002 0.000 1.168 89 D CB -0.702 40.099 40.800 0.001 0.000 0.839 89 D HN 0.891 nan 8.370 nan 0.000 1.037 90 K N -0.280 120.120 120.400 0.001 0.000 3.077 90 K HA -0.182 4.138 4.320 0.000 0.000 0.264 90 K C 0.349 176.951 176.600 0.002 0.000 1.008 90 K CA 0.920 57.208 56.287 0.000 0.000 0.740 90 K CB -1.538 30.962 32.500 0.000 0.000 1.273 90 K HN 0.329 nan 8.250 nan 0.000 0.477 91 N N -0.676 118.026 118.700 0.004 0.000 2.336 91 N HA 0.106 4.846 4.740 0.000 0.000 0.189 91 N C 1.663 177.179 175.510 0.009 0.000 1.113 91 N CA 0.711 53.766 53.050 0.008 0.000 0.858 91 N CB 0.286 38.780 38.487 0.012 0.000 0.970 91 N HN 0.429 nan 8.380 nan 0.000 0.471 92 A N 2.277 125.098 122.820 0.003 0.000 1.896 92 A HA -0.227 4.093 4.320 0.000 0.000 0.220 92 A C 2.132 179.719 177.584 0.005 0.000 1.206 92 A CA 1.549 53.585 52.037 -0.002 0.000 0.647 92 A CB -0.252 18.741 19.000 -0.011 0.000 0.828 92 A HN 0.085 nan 8.150 nan 0.000 0.455 93 K N -0.857 119.547 120.400 0.007 0.000 2.211 93 K HA -0.040 4.280 4.320 0.000 0.000 0.203 93 K C 1.862 178.476 176.600 0.025 0.000 1.050 93 K CA 1.119 57.413 56.287 0.012 0.000 0.945 93 K CB -0.710 31.795 32.500 0.009 0.000 0.732 93 K HN 0.513 nan 8.250 nan 0.000 0.451 94 L N 1.236 122.474 121.223 0.025 0.000 2.027 94 L HA -0.055 4.285 4.340 0.000 0.000 0.206 94 L C 1.974 178.876 176.870 0.053 0.000 1.074 94 L CA 1.411 56.271 54.840 0.033 0.000 0.745 94 L CB -0.400 41.674 42.059 0.026 0.000 0.898 94 L HN -0.008 nan 8.230 nan 0.000 0.433 95 I N -0.817 119.787 120.570 0.056 0.000 2.361 95 I HA -0.242 3.928 4.170 0.000 0.000 0.251 95 I C 2.432 178.621 176.117 0.120 0.000 1.133 95 I CA 1.136 62.491 61.300 0.092 0.000 1.413 95 I CB -0.525 37.518 38.000 0.072 0.000 1.073 95 I HN 0.201 nan 8.210 nan 0.000 0.424 96 S N 0.770 116.513 115.700 0.072 0.000 2.370 96 S HA -0.168 4.302 4.470 0.000 0.000 0.226 96 S C 2.209 176.893 174.600 0.139 0.000 1.033 96 S CA 1.524 59.773 58.200 0.082 0.000 1.011 96 S CB -0.809 62.410 63.200 0.032 0.000 0.852 96 S HN 0.659 nan 8.310 nan 0.000 0.457 97 G N 1.376 110.232 108.800 0.093 0.000 2.459 97 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 97 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 97 G C 1.611 176.563 174.900 0.085 0.000 1.183 97 G CA 1.086 46.231 45.100 0.075 0.000 0.776 97 G HN 0.595 nan 8.290 nan 0.000 0.552 98 A N -0.013 122.865 122.820 0.098 0.000 1.892 98 A HA -0.141 4.179 4.320 0.000 0.000 0.218 98 A C 2.256 179.912 177.584 0.120 0.000 1.188 98 A CA 1.944 54.029 52.037 0.080 0.000 0.631 98 A CB -0.830 18.243 19.000 0.121 0.000 0.822 98 A HN 0.538 nan 8.150 nan 0.000 0.447 99 Y N 0.490 120.855 120.300 0.108 0.000 2.181 99 Y HA -0.186 4.365 4.550 0.000 0.000 0.288 99 Y C 2.938 178.876 175.900 0.063 0.000 1.146 99 Y CA 1.844 60.034 58.100 0.150 0.000 1.164 99 Y CB -0.389 38.158 38.460 0.144 0.000 0.982 99 Y HN 0.324 nan 8.280 nan 0.000 0.515 100 S N -1.014 114.799 115.700 0.189 0.000 2.370 100 S HA -0.183 4.287 4.470 0.000 0.000 0.226 100 S C 2.050 176.627 174.600 -0.037 0.000 1.033 100 S CA 1.508 59.754 58.200 0.076 0.000 1.011 100 S CB -0.781 62.472 63.200 0.090 0.000 0.852 100 S HN 0.323 nan 8.310 nan 0.000 0.457 101 V N 2.315 122.202 119.914 -0.046 0.000 2.307 101 V HA -0.108 4.012 4.120 0.000 0.000 0.245 101 V C 2.247 178.252 176.094 -0.149 0.000 1.045 101 V CA 1.389 63.637 62.300 -0.087 0.000 1.024 101 V CB -0.471 31.302 31.823 -0.084 0.000 0.651 101 V HN 0.509 nan 8.190 nan 0.000 0.449 102 I N 0.092 120.531 120.570 -0.217 0.000 2.676 102 I HA -0.094 4.076 4.170 0.000 0.000 0.259 102 I C 2.455 178.424 176.117 -0.247 0.000 1.194 102 I CA 1.084 62.214 61.300 -0.283 0.000 1.473 102 I CB -1.341 36.371 38.000 -0.479 0.000 1.096 102 I HN 0.290 nan 8.210 nan 0.000 0.443 103 S N 1.587 117.120 115.700 -0.278 0.000 2.368 103 S HA -0.119 4.351 4.470 0.000 0.000 0.225 103 S C 2.304 176.827 174.600 -0.129 0.000 1.030 103 S CA 1.331 59.392 58.200 -0.231 0.000 0.999 103 S CB -0.246 62.822 63.200 -0.221 0.000 0.844 103 S HN 0.550 nan 8.310 nan 0.000 0.459 104 A N 1.362 124.118 122.820 -0.108 0.000 1.873 104 A HA -0.020 4.300 4.320 0.000 0.000 0.215 104 A C 2.356 179.892 177.584 -0.080 0.000 1.186 104 A CA 1.403 53.395 52.037 -0.076 0.000 0.616 104 A CB -1.048 17.913 19.000 -0.064 0.000 0.823 104 A HN 0.308 nan 8.150 nan 0.000 0.442 105 V N 0.621 120.474 119.914 -0.102 0.000 2.250 105 V HA -0.360 3.760 4.120 0.000 0.000 0.250 105 V C 2.370 178.416 176.094 -0.080 0.000 1.060 105 V CA 2.767 65.009 62.300 -0.098 0.000 1.030 105 V CB -0.896 30.850 31.823 -0.128 0.000 0.643 105 V HN 0.755 nan 8.190 nan 0.000 0.445 106 D N -0.584 119.763 120.400 -0.089 0.000 2.116 106 D HA -0.181 4.459 4.640 0.000 0.000 0.193 106 D C 2.151 178.425 176.300 -0.044 0.000 0.998 106 D CA 2.031 55.993 54.000 -0.063 0.000 0.836 106 D CB -0.140 40.618 40.800 -0.071 0.000 0.951 106 D HN 0.503 nan 8.370 nan 0.000 0.449 107 T N -0.343 114.183 114.554 -0.047 0.000 2.746 107 T HA -0.123 4.227 4.350 0.000 0.000 0.267 107 T C 1.889 176.573 174.700 -0.027 0.000 1.039 107 T CA 1.140 63.222 62.100 -0.031 0.000 1.142 107 T CB -0.202 68.648 68.868 -0.029 0.000 0.866 107 T HN 0.162 nan 8.240 nan 0.000 0.444 108 K N 0.647 121.025 120.400 -0.037 0.000 2.057 108 K HA 0.059 4.379 4.320 0.000 0.000 0.207 108 K C 2.244 178.826 176.600 -0.030 0.000 1.049 108 K CA 0.985 57.250 56.287 -0.036 0.000 0.931 108 K CB -0.343 32.127 32.500 -0.050 0.000 0.714 108 K HN 0.253 nan 8.250 nan 0.000 0.440 109 L N 0.266 121.471 121.223 -0.030 0.000 2.056 109 L HA -0.171 4.169 4.340 0.000 0.000 0.207 109 L C 2.490 179.361 176.870 0.001 0.000 1.078 109 L CA 1.046 55.877 54.840 -0.015 0.000 0.749 109 L CB -0.509 41.540 42.059 -0.016 0.000 0.901 109 L HN 0.221 nan 8.230 nan 0.000 0.433 110 A N -0.837 121.981 122.820 -0.003 0.000 1.978 110 A HA -0.266 4.054 4.320 0.000 0.000 0.220 110 A C 2.538 180.128 177.584 0.010 0.000 1.170 110 A CA 2.224 54.263 52.037 0.004 0.000 0.636 110 A CB -0.604 18.396 19.000 0.000 0.000 0.810 110 A HN 0.450 nan 8.150 nan 0.000 0.448 111 S N -0.846 114.858 115.700 0.007 0.000 2.362 111 S HA 0.000 4.470 4.470 0.000 0.000 0.221 111 S C 1.970 176.587 174.600 0.027 0.000 1.032 111 S CA 0.905 59.112 58.200 0.012 0.000 0.973 111 S CB -0.473 62.730 63.200 0.004 0.000 0.849 111 S HN 0.479 nan 8.310 nan 0.000 0.465 112 L N 1.378 122.618 121.223 0.028 0.000 2.021 112 L HA -0.177 4.163 4.340 0.000 0.000 0.215 112 L C 2.762 179.687 176.870 0.090 0.000 1.074 112 L CA 2.094 56.973 54.840 0.065 0.000 0.760 112 L CB -0.696 41.387 42.059 0.041 0.000 0.889 112 L HN 0.499 nan 8.230 nan 0.000 0.433 113 E N -0.283 119.954 120.200 0.062 0.000 2.233 113 E HA -0.288 4.062 4.350 0.000 0.000 0.199 113 E C 1.864 178.491 176.600 0.045 0.000 1.004 113 E CA 1.400 57.832 56.400 0.054 0.000 0.819 113 E CB 0.052 29.773 29.700 0.035 0.000 0.738 113 E HN 0.428 nan 8.360 nan 0.000 0.478 114 K N 0.582 121.007 120.400 0.042 0.000 2.393 114 K HA 0.025 4.345 4.320 0.000 0.000 0.193 114 K C 0.403 177.025 176.600 0.035 0.000 1.026 114 K CA -0.123 56.183 56.287 0.032 0.000 1.064 114 K CB 0.310 32.825 32.500 0.024 0.000 0.833 114 K HN -0.146 nan 8.250 nan 0.000 0.521 115 K N 1.798 122.232 120.400 0.055 0.000 2.524 115 K HA -0.043 4.277 4.320 0.000 0.000 0.279 115 K C -0.236 176.382 176.600 0.030 0.000 0.993 115 K CA -0.105 56.218 56.287 0.060 0.000 1.030 115 K CB 0.528 33.097 32.500 0.116 0.000 0.891 115 K HN -0.079 nan 8.250 nan 0.000 0.488 116 V N 4.151 124.077 119.914 0.020 0.000 2.649 116 V HA 0.495 4.615 4.120 0.000 0.000 0.292 116 V C 1.006 177.092 176.094 -0.014 0.000 1.055 116 V CA 0.860 63.161 62.300 0.003 0.000 1.023 116 V CB 0.409 32.234 31.823 0.004 0.000 0.992 116 V HN 1.093 nan 8.190 nan 0.000 0.480 117 G N 4.749 113.533 108.800 -0.027 0.000 2.179 117 G HA2 -0.215 3.746 3.960 0.000 0.000 0.260 117 G HA3 -0.215 3.746 3.960 0.000 0.000 0.260 117 G C -0.039 174.811 174.900 -0.082 0.000 0.977 117 G CA 0.235 45.308 45.100 -0.044 0.000 0.641 117 G HN 0.923 nan 8.290 nan 0.000 0.533 118 I N 2.454 122.964 120.570 -0.100 0.000 2.752 118 I HA 0.339 4.509 4.170 0.000 0.000 0.287 118 I C 1.584 177.623 176.117 -0.130 0.000 1.188 118 I CA -0.302 60.894 61.300 -0.174 0.000 1.427 118 I CB 0.999 38.894 38.000 -0.176 0.000 1.365 118 I HN 0.548 nan 8.210 nan 0.000 0.585 119 S N 4.619 120.226 115.700 -0.154 0.000 2.572 119 S HA 0.084 4.554 4.470 0.000 0.000 0.279 119 S C 0.870 175.426 174.600 -0.074 0.000 1.341 119 S CA -0.585 57.555 58.200 -0.100 0.000 1.043 119 S CB 0.639 63.779 63.200 -0.099 0.000 0.887 119 S HN 0.561 nan 8.310 nan 0.000 0.516 120 D N 1.437 121.809 120.400 -0.047 0.000 2.133 120 D HA -0.164 4.476 4.640 0.000 0.000 0.195 120 D C 1.470 177.755 176.300 -0.025 0.000 0.997 120 D CA 1.444 55.426 54.000 -0.030 0.000 0.840 120 D CB -0.437 40.350 40.800 -0.020 0.000 0.947 120 D HN 0.751 nan 8.370 nan 0.000 0.452 121 D N 0.309 120.691 120.400 -0.029 0.000 2.160 121 D HA -0.171 4.469 4.640 0.000 0.000 0.189 121 D C 2.357 178.647 176.300 -0.016 0.000 1.003 121 D CA 0.810 54.797 54.000 -0.021 0.000 0.846 121 D CB -0.198 40.587 40.800 -0.025 0.000 0.949 121 D HN 0.202 nan 8.370 nan 0.000 0.446 122 L N 0.305 121.502 121.223 -0.044 0.000 2.046 122 L HA -0.166 4.174 4.340 0.000 0.000 0.208 122 L C 2.708 179.591 176.870 0.022 0.000 1.077 122 L CA 1.039 55.860 54.840 -0.032 0.000 0.747 122 L CB -0.261 41.690 42.059 -0.180 0.000 0.896 122 L HN 0.002 nan 8.230 nan 0.000 0.432 123 K N -0.138 120.260 120.400 -0.004 0.000 2.044 123 K HA -0.188 4.132 4.320 0.000 0.000 0.210 123 K C 2.030 178.649 176.600 0.032 0.000 1.049 123 K CA 1.527 57.828 56.287 0.024 0.000 0.927 123 K CB -0.468 32.035 32.500 0.004 0.000 0.713 123 K HN 0.390 nan 8.250 nan 0.000 0.443 124 G N 1.097 109.909 108.800 0.019 0.000 2.514 124 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 124 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 124 G C 1.351 176.270 174.900 0.032 0.000 1.198 124 G CA 1.395 46.508 45.100 0.022 0.000 0.780 124 G HN 0.224 nan 8.290 nan 0.000 0.565 125 K N 0.107 120.531 120.400 0.039 0.000 2.074 125 K HA -0.040 4.280 4.320 0.000 0.000 0.209 125 K C 2.400 179.037 176.600 0.061 0.000 1.048 125 K CA 1.091 57.408 56.287 0.051 0.000 0.926 125 K CB -0.369 32.170 32.500 0.066 0.000 0.713 125 K HN 0.439 nan 8.250 nan 0.000 0.444 126 I N 0.028 120.646 120.570 0.081 0.000 2.226 126 I HA -0.288 3.882 4.170 0.000 0.000 0.245 126 I C 1.967 178.113 176.117 0.048 0.000 1.100 126 I CA 1.312 62.659 61.300 0.079 0.000 1.374 126 I CB -0.352 37.714 38.000 0.110 0.000 1.057 126 I HN 0.175 nan 8.210 nan 0.000 0.413 127 T N -0.074 114.505 114.554 0.041 0.000 2.746 127 T HA -0.162 4.189 4.350 0.000 0.000 0.267 127 T C 1.911 176.627 174.700 0.027 0.000 1.039 127 T CA 1.968 64.086 62.100 0.030 0.000 1.142 127 T CB -0.366 68.518 68.868 0.026 0.000 0.866 127 T HN 0.371 nan 8.240 nan 0.000 0.444 128 T N 2.085 116.656 114.554 0.028 0.000 2.685 128 T HA -0.135 4.215 4.350 0.000 0.000 0.268 128 T C 2.139 176.854 174.700 0.026 0.000 1.034 128 T CA 1.402 63.518 62.100 0.027 0.000 1.149 128 T CB -0.613 68.271 68.868 0.027 0.000 0.860 128 T HN 0.222 nan 8.240 nan 0.000 0.449 129 V N 1.234 121.163 119.914 0.026 0.000 2.323 129 V HA -0.093 4.027 4.120 0.000 0.000 0.244 129 V C 2.542 178.643 176.094 0.012 0.000 1.041 129 V CA 1.333 63.644 62.300 0.018 0.000 1.025 129 V CB -0.521 31.311 31.823 0.015 0.000 0.656 129 V HN 0.356 nan 8.190 nan 0.000 0.451 130 K N 0.258 120.666 120.400 0.013 0.000 2.097 130 K HA -0.196 4.124 4.320 0.000 0.000 0.206 130 K C 2.092 178.701 176.600 0.016 0.000 1.049 130 K CA 1.389 57.681 56.287 0.008 0.000 0.933 130 K CB -0.240 32.266 32.500 0.010 0.000 0.717 130 K HN 0.425 nan 8.250 nan 0.000 0.442 131 N N 0.912 119.625 118.700 0.021 0.000 2.069 131 N HA -0.169 4.571 4.740 0.000 0.000 0.191 131 N C 1.676 177.207 175.510 0.036 0.000 1.031 131 N CA 1.507 54.573 53.050 0.027 0.000 0.852 131 N CB -0.395 38.108 38.487 0.026 0.000 1.018 131 N HN 0.229 nan 8.380 nan 0.000 0.423 132 A N 0.590 123.431 122.820 0.036 0.000 1.933 132 A HA -0.138 4.182 4.320 0.000 0.000 0.218 132 A C 2.432 180.056 177.584 0.067 0.000 1.175 132 A CA 2.152 54.219 52.037 0.050 0.000 0.628 132 A CB -0.727 18.297 19.000 0.040 0.000 0.814 132 A HN 0.489 nan 8.150 nan 0.000 0.444 133 S N -1.192 114.528 115.700 0.034 0.000 2.371 133 S HA -0.124 4.346 4.470 0.000 0.000 0.224 133 S C 1.878 176.516 174.600 0.063 0.000 1.029 133 S CA 1.706 59.921 58.200 0.025 0.000 0.978 133 S CB -1.185 61.990 63.200 -0.041 0.000 0.833 133 S HN 0.442 nan 8.310 nan 0.000 0.466 134 T N 2.950 117.529 114.554 0.042 0.000 2.720 134 T HA -0.143 4.208 4.350 0.000 0.000 0.268 134 T C 2.287 177.033 174.700 0.076 0.000 1.037 134 T CA 1.955 64.083 62.100 0.047 0.000 1.144 134 T CB -0.818 68.069 68.868 0.031 0.000 0.864 134 T HN 0.749 nan 8.240 nan 0.000 0.444 135 S N 0.981 116.729 115.700 0.079 0.000 2.382 135 S HA -0.126 4.344 4.470 0.000 0.000 0.228 135 S C 1.859 176.521 174.600 0.104 0.000 1.027 135 S CA 0.941 59.187 58.200 0.076 0.000 0.991 135 S CB -0.823 62.412 63.200 0.059 0.000 0.823 135 S HN 0.519 nan 8.310 nan 0.000 0.469 136 F N 1.995 121.948 119.950 0.005 0.000 2.102 136 F HA 0.047 4.574 4.527 0.000 0.000 0.298 136 F C 1.899 177.726 175.800 0.045 0.000 1.105 136 F CA 1.598 59.607 58.000 0.015 0.000 1.239 136 F CB -0.234 38.762 39.000 -0.007 0.000 0.991 136 F HN 0.186 nan 8.300 nan 0.000 0.474 137 L N -0.512 120.882 121.223 0.285 0.000 2.093 137 L HA -0.189 4.151 4.340 0.000 0.000 0.208 137 L C 2.328 179.315 176.870 0.196 0.000 1.085 137 L CA 1.623 56.612 54.840 0.247 0.000 0.755 137 L CB -1.271 40.820 42.059 0.053 0.000 0.904 137 L HN 0.106 nan 8.230 nan 0.000 0.435 138 T N -0.613 114.000 114.554 0.100 0.000 2.720 138 T HA -0.236 4.114 4.350 0.000 0.000 0.268 138 T C 1.927 176.628 174.700 0.003 0.000 1.037 138 T CA 1.589 63.722 62.100 0.055 0.000 1.144 138 T CB -0.143 68.748 68.868 0.038 0.000 0.864 138 T HN 0.081 nan 8.240 nan 0.000 0.444 139 K N 1.689 122.056 120.400 -0.055 0.000 2.026 139 K HA 0.093 4.413 4.320 0.000 0.000 0.208 139 K C 2.364 178.877 176.600 -0.145 0.000 1.048 139 K CA 1.416 57.633 56.287 -0.115 0.000 0.929 139 K CB -0.873 31.520 32.500 -0.178 0.000 0.713 139 K HN 0.254 nan 8.250 nan 0.000 0.439 140 A N 1.074 123.769 122.820 -0.208 0.000 1.865 140 A HA -0.234 4.086 4.320 0.000 0.000 0.217 140 A C 1.996 179.524 177.584 -0.093 0.000 1.191 140 A CA 2.138 54.077 52.037 -0.162 0.000 0.623 140 A CB -0.578 18.380 19.000 -0.070 0.000 0.826 140 A HN 0.380 nan 8.150 nan 0.000 0.444 141 K N 0.031 120.415 120.400 -0.026 0.000 2.103 141 K HA -0.161 4.159 4.320 0.000 0.000 0.207 141 K C 2.401 178.968 176.600 -0.054 0.000 1.048 141 K CA 1.678 57.932 56.287 -0.055 0.000 0.930 141 K CB -0.264 32.248 32.500 0.021 0.000 0.716 141 K HN 0.641 nan 8.250 nan 0.000 0.444 142 S N 0.879 116.554 115.700 -0.042 0.000 2.447 142 S HA -0.058 4.412 4.470 0.000 0.000 0.233 142 S C 1.280 175.850 174.600 -0.050 0.000 1.006 142 S CA 0.875 59.051 58.200 -0.040 0.000 0.957 142 S CB 0.109 63.290 63.200 -0.033 0.000 0.773 142 S HN 0.064 nan 8.310 nan 0.000 0.507 143 K N 1.596 121.955 120.400 -0.067 0.000 2.570 143 K HA 0.200 4.520 4.320 0.000 0.000 0.210 143 K C 1.360 177.918 176.600 -0.068 0.000 1.048 143 K CA 0.266 56.514 56.287 -0.066 0.000 1.167 143 K CB -0.389 32.065 32.500 -0.075 0.000 0.892 143 K HN 0.429 nan 8.250 nan 0.000 0.480 144 T N 1.003 115.514 114.554 -0.072 0.000 2.699 144 T HA -0.211 4.139 4.350 0.000 0.000 0.268 144 T C 1.852 176.517 174.700 -0.058 0.000 1.036 144 T CA 1.912 63.966 62.100 -0.078 0.000 1.147 144 T CB 0.096 68.916 68.868 -0.080 0.000 0.862 144 T HN 0.383 nan 8.240 nan 0.000 0.446 145 A N 1.103 123.895 122.820 -0.046 0.000 1.978 145 A HA -0.130 4.190 4.320 0.000 0.000 0.220 145 A C 2.163 179.727 177.584 -0.033 0.000 1.170 145 A CA 2.101 54.117 52.037 -0.036 0.000 0.636 145 A CB -0.535 18.447 19.000 -0.029 0.000 0.810 145 A HN 0.681 nan 8.150 nan 0.000 0.448 146 D N -0.686 119.692 120.400 -0.037 0.000 2.277 146 D HA 0.076 4.716 4.640 0.000 0.000 0.209 146 D C 1.712 177.992 176.300 -0.033 0.000 0.970 146 D CA 0.751 54.732 54.000 -0.032 0.000 0.874 146 D CB 0.033 40.814 40.800 -0.031 0.000 0.982 146 D HN 0.450 nan 8.370 nan 0.000 0.504 147 L N 0.107 121.304 121.223 -0.044 0.000 2.513 147 L HA 0.221 4.561 4.340 0.000 0.000 0.222 147 L C 2.118 178.962 176.870 -0.045 0.000 1.096 147 L CA 0.394 55.209 54.840 -0.042 0.000 0.857 147 L CB 0.286 42.312 42.059 -0.054 0.000 1.026 147 L HN -0.021 nan 8.230 nan 0.000 0.469 148 G N 0.556 109.325 108.800 -0.051 0.000 3.159 148 G HA2 0.032 3.992 3.960 0.000 0.000 0.232 148 G HA3 0.032 3.992 3.960 0.000 0.000 0.232 148 G C 0.578 175.456 174.900 -0.036 0.000 1.116 148 G CA -0.285 44.784 45.100 -0.051 0.000 0.767 148 G HN 0.302 nan 8.290 nan 0.000 0.547 149 K N 0.224 120.607 120.400 -0.029 0.000 2.219 149 K HA 0.231 4.551 4.320 0.000 0.000 0.258 149 K C 0.039 176.629 176.600 -0.017 0.000 1.008 149 K CA -0.258 56.016 56.287 -0.022 0.000 0.928 149 K CB 1.050 33.539 32.500 -0.020 0.000 0.983 149 K HN -0.258 nan 8.250 nan 0.000 0.484 150 D N 0.080 120.471 120.400 -0.014 0.000 2.354 150 D HA -0.108 4.532 4.640 0.000 0.000 0.216 150 D C -0.505 175.790 176.300 -0.009 0.000 0.970 150 D CA 1.372 55.366 54.000 -0.011 0.000 0.905 150 D CB -0.011 40.783 40.800 -0.009 0.000 0.903 150 D HN 0.552 nan 8.370 nan 0.000 0.508 151 D N -0.404 119.991 120.400 -0.009 0.000 2.472 151 D HA 0.095 4.735 4.640 0.000 0.000 0.248 151 D C -1.176 175.120 176.300 -0.007 0.000 1.271 151 D CA -0.378 53.618 54.000 -0.006 0.000 0.888 151 D CB 0.818 41.615 40.800 -0.006 0.000 1.337 151 D HN -0.308 nan 8.370 nan 0.000 0.526 152 V N 4.701 124.611 119.914 -0.006 0.000 2.405 152 V HA 0.157 4.277 4.120 0.000 0.000 0.264 152 V C 0.885 176.978 176.094 -0.002 0.000 1.048 152 V CA -0.529 61.768 62.300 -0.005 0.000 0.966 152 V CB 0.488 32.308 31.823 -0.005 0.000 1.015 152 V HN 0.175 nan 8.190 nan 0.000 0.477 153 K N 3.225 123.624 120.400 -0.002 0.000 2.380 153 K HA 0.086 4.406 4.320 0.000 0.000 0.267 153 K C 0.712 177.313 176.600 0.003 0.000 0.990 153 K CA -0.351 55.936 56.287 -0.000 0.000 0.946 153 K CB 0.775 33.274 32.500 -0.001 0.000 0.937 153 K HN 0.485 nan 8.250 nan 0.000 0.491 154 D N 1.697 122.099 120.400 0.004 0.000 2.126 154 D HA -0.229 4.411 4.640 0.000 0.000 0.190 154 D C 1.798 178.102 176.300 0.008 0.000 1.001 154 D CA 2.285 56.289 54.000 0.007 0.000 0.841 154 D CB -0.278 40.525 40.800 0.006 0.000 0.949 154 D HN 0.676 nan 8.370 nan 0.000 0.446 155 A N 1.180 124.003 122.820 0.005 0.000 1.892 155 A HA -0.253 4.068 4.320 0.000 0.000 0.218 155 A C 1.897 179.484 177.584 0.005 0.000 1.188 155 A CA 2.182 54.222 52.037 0.005 0.000 0.631 155 A CB -0.648 18.353 19.000 0.003 0.000 0.822 155 A HN 0.153 nan 8.150 nan 0.000 0.447 156 D N -0.139 120.262 120.400 0.002 0.000 2.117 156 D HA -0.095 4.545 4.640 0.000 0.000 0.197 156 D C 2.310 178.613 176.300 0.005 0.000 0.987 156 D CA 1.530 55.529 54.000 -0.001 0.000 0.829 156 D CB -0.398 40.399 40.800 -0.005 0.000 0.961 156 D HN 0.453 nan 8.370 nan 0.000 0.460 157 A N 1.569 124.395 122.820 0.011 0.000 1.883 157 A HA -0.238 4.082 4.320 0.000 0.000 0.217 157 A C 2.107 179.709 177.584 0.031 0.000 1.186 157 A CA 1.695 53.745 52.037 0.022 0.000 0.624 157 A CB -0.505 18.508 19.000 0.021 0.000 0.822 157 A HN 0.145 nan 8.150 nan 0.000 0.444 158 K N -0.563 119.852 120.400 0.025 0.000 2.113 158 K HA -0.149 4.171 4.320 0.000 0.000 0.208 158 K C 2.021 178.640 176.600 0.032 0.000 1.047 158 K CA 1.842 58.146 56.287 0.028 0.000 0.928 158 K CB -0.462 32.050 32.500 0.020 0.000 0.716 158 K HN 0.755 nan 8.250 nan 0.000 0.446 159 T N -2.137 112.429 114.554 0.020 0.000 3.113 159 T HA 0.100 4.450 4.350 0.000 0.000 0.263 159 T C 1.611 176.318 174.700 0.012 0.000 1.143 159 T CA 0.752 62.859 62.100 0.013 0.000 1.090 159 T CB 0.164 69.031 68.868 -0.001 0.000 0.922 159 T HN 0.173 nan 8.240 nan 0.000 0.521 160 A N 1.864 124.702 122.820 0.029 0.000 1.970 160 A HA 0.556 4.876 4.320 0.000 0.000 0.204 160 A C 1.964 179.655 177.584 0.179 0.000 1.325 160 A CA 0.505 52.564 52.037 0.036 0.000 0.767 160 A CB 0.023 19.036 19.000 0.022 0.000 0.949 160 A HN 0.758 nan 8.150 nan 0.000 0.481 161 I N -3.752 116.918 120.570 0.166 0.000 4.225 161 I HA 0.396 4.567 4.170 0.000 0.000 0.327 161 I C -0.479 175.699 176.117 0.101 0.000 1.422 161 I CA -0.190 61.225 61.300 0.191 0.000 1.150 161 I CB 0.768 38.868 38.000 0.167 0.000 1.192 161 I HN -0.030 nan 8.210 nan 0.000 0.440 162 D N 2.027 122.473 120.400 0.078 0.000 2.427 162 D HA 0.305 4.945 4.640 0.000 0.000 0.226 162 D C 1.195 177.522 176.300 0.045 0.000 1.076 162 D CA -0.609 53.420 54.000 0.048 0.000 0.849 162 D CB 1.170 41.990 40.800 0.035 0.000 1.052 162 D HN 0.378 nan 8.370 nan 0.000 0.515 163 I N 1.673 122.265 120.570 0.036 0.000 2.756 163 I HA 0.083 4.253 4.170 0.000 0.000 0.262 163 I C 1.502 177.634 176.117 0.025 0.000 1.225 163 I CA 0.895 62.215 61.300 0.033 0.000 1.472 163 I CB -0.110 37.903 38.000 0.022 0.000 1.094 163 I HN 0.286 nan 8.210 nan 0.000 0.454 164 A N 0.491 123.323 122.820 0.020 0.000 2.415 164 A HA 0.152 4.472 4.320 0.000 0.000 0.248 164 A C 0.424 178.018 177.584 0.017 0.000 1.299 164 A CA -0.195 51.852 52.037 0.016 0.000 0.899 164 A CB -0.972 18.036 19.000 0.012 0.000 0.997 164 A HN 0.505 nan 8.150 nan 0.000 0.506 165 D N 0.544 120.957 120.400 0.021 0.000 2.434 165 D HA 0.111 4.751 4.640 0.000 0.000 0.252 165 D C 1.458 177.767 176.300 0.015 0.000 1.185 165 D CA 1.070 55.081 54.000 0.019 0.000 0.886 165 D CB 0.943 41.757 40.800 0.023 0.000 1.148 165 D HN 0.240 nan 8.370 nan 0.000 0.483 166 T N 0.682 115.243 114.554 0.012 0.000 3.113 166 T HA 0.212 4.562 4.350 0.000 0.000 0.256 166 T C 1.206 175.911 174.700 0.009 0.000 1.131 166 T CA -0.010 62.096 62.100 0.010 0.000 1.074 166 T CB -0.033 68.840 68.868 0.008 0.000 0.944 166 T HN 0.330 nan 8.240 nan 0.000 0.516 167 G N 1.132 109.938 108.800 0.009 0.000 2.508 167 G HA2 0.575 4.535 3.960 0.000 0.000 0.278 167 G HA3 0.575 4.535 3.960 0.000 0.000 0.278 167 G C 0.177 175.081 174.900 0.007 0.000 1.389 167 G CA -0.546 44.558 45.100 0.007 0.000 1.050 167 G HN 0.615 nan 8.290 nan 0.000 0.522 168 A N -0.633 122.189 122.820 0.004 0.000 2.406 168 A HA 0.471 4.791 4.320 0.000 0.000 0.243 168 A C 0.717 178.304 177.584 0.005 0.000 1.082 168 A CA -0.167 51.872 52.037 0.003 0.000 0.786 168 A CB 0.309 19.308 19.000 -0.001 0.000 1.029 168 A HN 0.510 nan 8.150 nan 0.000 0.495 169 K N 1.438 121.841 120.400 0.006 0.000 2.965 169 K HA 0.121 4.441 4.320 0.000 0.000 0.216 169 K C -0.798 175.800 176.600 -0.003 0.000 1.164 169 K CA -0.020 56.274 56.287 0.010 0.000 1.153 169 K CB 0.206 32.719 32.500 0.021 0.000 1.045 169 K HN 0.733 nan 8.250 nan 0.000 0.460 170 D N 0.228 120.621 120.400 -0.012 0.000 2.342 170 D HA 0.006 4.646 4.640 0.000 0.000 0.221 170 D C 0.435 176.709 176.300 -0.044 0.000 1.101 170 D CA -0.165 53.821 54.000 -0.023 0.000 0.837 170 D CB 0.320 41.109 40.800 -0.017 0.000 0.938 170 D HN 0.114 nan 8.370 nan 0.000 0.508 171 K N -0.596 119.770 120.400 -0.057 0.000 2.564 171 K HA 0.427 4.747 4.320 0.000 0.000 0.201 171 K C 0.667 177.163 176.600 -0.174 0.000 1.086 171 K CA 0.160 56.392 56.287 -0.092 0.000 1.062 171 K CB 1.674 34.136 32.500 -0.063 0.000 0.849 171 K HN 0.163 nan 8.250 nan 0.000 0.529 172 G N 0.472 109.162 108.800 -0.183 0.000 3.006 172 G HA2 -0.217 3.743 3.960 0.000 0.000 0.195 172 G HA3 -0.217 3.743 3.960 0.000 0.000 0.195 172 G C 1.088 175.982 174.900 -0.010 0.000 1.034 172 G CA 0.043 44.931 45.100 -0.354 0.000 0.807 172 G HN 0.196 nan 8.290 nan 0.000 0.469 173 A N 0.784 123.639 122.820 0.057 0.000 1.908 173 A HA 0.078 4.398 4.320 0.000 0.000 0.218 173 A C 1.967 179.615 177.584 0.108 0.000 1.181 173 A CA 2.652 54.761 52.037 0.120 0.000 0.627 173 A CB -0.415 18.629 19.000 0.072 0.000 0.818 173 A HN 0.654 nan 8.150 nan 0.000 0.445 174 E N 0.193 120.431 120.200 0.063 0.000 2.051 174 E HA -0.189 4.161 4.350 0.000 0.000 0.192 174 E C 1.785 178.435 176.600 0.083 0.000 0.991 174 E CA 1.887 58.320 56.400 0.055 0.000 0.799 174 E CB -0.294 29.423 29.700 0.029 0.000 0.748 174 E HN 0.603 nan 8.360 nan 0.000 0.449 175 E N -0.224 120.040 120.200 0.106 0.000 2.106 175 E HA -0.104 4.246 4.350 0.000 0.000 0.192 175 E C 1.842 178.588 176.600 0.243 0.000 0.984 175 E CA 0.807 57.303 56.400 0.160 0.000 0.806 175 E CB -0.312 29.477 29.700 0.149 0.000 0.750 175 E HN 0.247 nan 8.360 nan 0.000 0.458 176 L N 0.313 121.740 121.223 0.340 0.000 2.093 176 L HA -0.060 4.280 4.340 0.000 0.000 0.208 176 L C 1.913 178.830 176.870 0.078 0.000 1.085 176 L CA 1.385 56.345 54.840 0.200 0.000 0.755 176 L CB -0.278 41.915 42.059 0.222 0.000 0.904 176 L HN 0.158 nan 8.230 nan 0.000 0.435 177 I N -0.701 119.919 120.570 0.083 0.000 2.179 177 I HA -0.335 3.835 4.170 0.000 0.000 0.242 177 I C 2.458 178.602 176.117 0.044 0.000 1.088 177 I CA 1.381 62.711 61.300 0.050 0.000 1.357 177 I CB -0.161 37.866 38.000 0.046 0.000 1.051 177 I HN 0.257 nan 8.210 nan 0.000 0.409 178 K N -0.008 120.425 120.400 0.055 0.000 2.057 178 K HA -0.234 4.086 4.320 0.000 0.000 0.207 178 K C 2.054 178.678 176.600 0.039 0.000 1.049 178 K CA 1.413 57.728 56.287 0.046 0.000 0.931 178 K CB -0.329 32.202 32.500 0.051 0.000 0.714 178 K HN 0.164 nan 8.250 nan 0.000 0.440 179 L N 2.031 123.278 121.223 0.039 0.000 2.042 179 L HA -0.206 4.134 4.340 0.000 0.000 0.210 179 L C 1.676 178.548 176.870 0.003 0.000 1.076 179 L CA 1.780 56.627 54.840 0.011 0.000 0.749 179 L CB -0.663 41.381 42.059 -0.025 0.000 0.893 179 L HN 0.180 nan 8.230 nan 0.000 0.432 180 N N -0.757 117.943 118.700 0.001 0.000 2.069 180 N HA -0.190 4.550 4.740 0.000 0.000 0.191 180 N C 1.658 177.199 175.510 0.051 0.000 1.031 180 N CA 2.229 55.287 53.050 0.014 0.000 0.852 180 N CB -0.383 38.105 38.487 0.002 0.000 1.018 180 N HN 0.475 nan 8.380 nan 0.000 0.423 181 T N 1.259 115.837 114.554 0.040 0.000 2.746 181 T HA -0.076 4.274 4.350 0.000 0.000 0.267 181 T C 2.008 176.732 174.700 0.040 0.000 1.039 181 T CA 1.402 63.526 62.100 0.040 0.000 1.142 181 T CB -0.297 68.590 68.868 0.032 0.000 0.866 181 T HN 0.349 nan 8.240 nan 0.000 0.444 182 A N 1.046 123.888 122.820 0.037 0.000 1.873 182 A HA 0.001 4.321 4.320 0.000 0.000 0.215 182 A C 2.258 179.866 177.584 0.040 0.000 1.186 182 A CA 1.215 53.273 52.037 0.034 0.000 0.616 182 A CB -0.746 18.271 19.000 0.029 0.000 0.823 182 A HN 0.422 nan 8.150 nan 0.000 0.442 183 I N 0.192 120.793 120.570 0.052 0.000 2.394 183 I HA -0.166 4.004 4.170 0.000 0.000 0.251 183 I C 1.398 177.565 176.117 0.084 0.000 1.136 183 I CA 1.521 62.866 61.300 0.075 0.000 1.425 183 I CB -0.330 37.727 38.000 0.094 0.000 1.079 183 I HN 0.241 nan 8.210 nan 0.000 0.425 184 D N 0.797 121.252 120.400 0.093 0.000 2.123 184 D HA -0.161 4.479 4.640 0.000 0.000 0.196 184 D C 2.255 178.541 176.300 -0.024 0.000 0.992 184 D CA 1.573 55.576 54.000 0.005 0.000 0.833 184 D CB -0.258 40.565 40.800 0.039 0.000 0.954 184 D HN 0.469 nan 8.370 nan 0.000 0.455 185 A N 0.699 123.524 122.820 0.008 0.000 1.873 185 A HA -0.133 4.187 4.320 0.000 0.000 0.215 185 A C 2.147 179.741 177.584 0.017 0.000 1.186 185 A CA 0.907 52.950 52.037 0.010 0.000 0.616 185 A CB -0.763 18.249 19.000 0.019 0.000 0.823 185 A HN 0.219 nan 8.150 nan 0.000 0.442 186 L N -0.608 120.633 121.223 0.029 0.000 1.990 186 L HA -0.175 4.165 4.340 0.000 0.000 0.213 186 L C 2.324 179.215 176.870 0.034 0.000 1.072 186 L CA 2.266 57.137 54.840 0.052 0.000 0.755 186 L CB -0.780 41.307 42.059 0.047 0.000 0.889 186 L HN 0.394 nan 8.230 nan 0.000 0.432 187 L N -1.191 120.014 121.223 -0.030 0.000 2.046 187 L HA -0.198 4.142 4.340 0.000 0.000 0.208 187 L C 2.363 179.203 176.870 -0.050 0.000 1.077 187 L CA 2.389 57.182 54.840 -0.079 0.000 0.747 187 L CB -1.025 40.907 42.059 -0.211 0.000 0.896 187 L HN 0.331 nan 8.230 nan 0.000 0.432 188 T N -0.953 113.572 114.554 -0.049 0.000 2.635 188 T HA -0.214 4.137 4.350 0.000 0.000 0.267 188 T C 2.000 176.704 174.700 0.006 0.000 1.040 188 T CA 1.888 63.971 62.100 -0.028 0.000 1.156 188 T CB -0.361 68.494 68.868 -0.022 0.000 0.863 188 T HN 0.424 nan 8.240 nan 0.000 0.430 189 S N 0.821 116.539 115.700 0.031 0.000 2.368 189 S HA -0.016 4.454 4.470 0.000 0.000 0.225 189 S C 2.515 177.167 174.600 0.087 0.000 1.030 189 S CA 0.974 59.205 58.200 0.052 0.000 0.999 189 S CB -0.496 62.743 63.200 0.065 0.000 0.844 189 S HN 0.590 nan 8.310 nan 0.000 0.459 190 A N 1.423 124.328 122.820 0.143 0.000 1.898 190 A HA -0.118 4.202 4.320 0.000 0.000 0.216 190 A C 1.985 179.643 177.584 0.123 0.000 1.181 190 A CA 1.411 53.589 52.037 0.236 0.000 0.620 190 A CB -0.529 18.601 19.000 0.217 0.000 0.819 190 A HN 0.526 nan 8.150 nan 0.000 0.442 191 E N -0.329 119.902 120.200 0.052 0.000 2.106 191 E HA -0.072 4.278 4.350 0.000 0.000 0.192 191 E C 2.302 178.916 176.600 0.023 0.000 0.984 191 E CA 0.785 57.199 56.400 0.022 0.000 0.806 191 E CB -0.265 29.429 29.700 -0.011 0.000 0.750 191 E HN 0.615 nan 8.360 nan 0.000 0.458 192 A N 1.509 124.342 122.820 0.022 0.000 1.908 192 A HA -0.183 4.137 4.320 0.000 0.000 0.218 192 A C 2.388 179.982 177.584 0.016 0.000 1.181 192 A CA 1.828 53.874 52.037 0.014 0.000 0.627 192 A CB -0.666 18.340 19.000 0.010 0.000 0.818 192 A HN 0.308 nan 8.150 nan 0.000 0.445 193 A N -0.686 122.151 122.820 0.028 0.000 1.930 193 A HA 0.042 4.362 4.320 0.000 0.000 0.217 193 A C 2.230 179.828 177.584 0.023 0.000 1.175 193 A CA 1.678 53.726 52.037 0.018 0.000 0.627 193 A CB -0.890 18.118 19.000 0.014 0.000 0.815 193 A HN 0.378 nan 8.150 nan 0.000 0.443 194 V N 0.667 120.603 119.914 0.037 0.000 2.255 194 V HA -0.277 3.844 4.120 0.000 0.000 0.247 194 V C 3.087 179.191 176.094 0.016 0.000 1.051 194 V CA 2.618 64.936 62.300 0.031 0.000 1.018 194 V CB -1.505 30.338 31.823 0.034 0.000 0.641 194 V HN 0.849 nan 8.190 nan 0.000 0.445 195 T N -0.992 113.569 114.554 0.012 0.000 2.788 195 T HA -0.131 4.219 4.350 0.000 0.000 0.268 195 T C 1.897 176.599 174.700 0.004 0.000 1.044 195 T CA 1.548 63.652 62.100 0.006 0.000 1.139 195 T CB -0.466 68.404 68.868 0.003 0.000 0.867 195 T HN 0.466 nan 8.240 nan 0.000 0.454 196 A N 1.841 124.664 122.820 0.003 0.000 1.902 196 A HA 0.340 4.660 4.320 0.000 0.000 0.217 196 A C 2.827 180.411 177.584 -0.001 0.000 1.181 196 A CA 1.873 53.910 52.037 -0.000 0.000 0.623 196 A CB -1.378 17.620 19.000 -0.003 0.000 0.818 196 A HN 0.794 nan 8.150 nan 0.000 0.443 197 A N -0.239 122.582 122.820 0.002 0.000 1.930 197 A HA 0.000 4.320 4.320 0.000 0.000 0.217 197 A C 2.091 179.677 177.584 0.002 0.000 1.175 197 A CA 1.430 53.467 52.037 0.001 0.000 0.627 197 A CB -0.504 18.500 19.000 0.006 0.000 0.815 197 A HN 0.502 nan 8.150 nan 0.000 0.443 198 I N -0.055 120.518 120.570 0.004 0.000 2.333 198 I HA -0.171 3.999 4.170 0.000 0.000 0.246 198 I C 1.789 177.907 176.117 0.001 0.000 1.106 198 I CA 0.922 62.224 61.300 0.003 0.000 1.411 198 I CB -0.395 37.608 38.000 0.004 0.000 1.082 198 I HN 0.272 nan 8.210 nan 0.000 0.420 199 N N 1.475 120.175 118.700 0.001 0.000 2.300 199 N HA -0.043 4.697 4.740 0.000 0.000 0.179 199 N C 1.933 177.442 175.510 -0.001 0.000 1.016 199 N CA 1.273 54.323 53.050 -0.000 0.000 0.876 199 N CB -0.366 38.120 38.487 -0.001 0.000 0.979 199 N HN 0.279 nan 8.380 nan 0.000 0.432 200 A N 2.045 124.864 122.820 -0.002 0.000 1.986 200 A HA -0.106 4.215 4.320 0.000 0.000 0.220 200 A C 1.404 178.986 177.584 -0.002 0.000 1.171 200 A CA 0.450 52.485 52.037 -0.003 0.000 0.640 200 A CB -0.764 18.233 19.000 -0.004 0.000 0.811 200 A HN 0.335 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 54.839 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