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_F 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 1.342 121.910 120.570 -0.002 0.000 3.375 39 I HA 0.933 5.101 4.170 -0.003 0.000 0.321 39 I C -1.450 174.666 176.117 -0.002 0.000 1.292 39 I CA -0.377 60.922 61.300 -0.002 0.000 0.912 39 I CB 1.859 39.858 38.000 -0.001 0.000 1.301 39 I HN 0.607 nan 8.210 nan 0.000 0.475 40 D N 0.082 120.481 120.400 -0.002 0.000 2.726 40 D HA 0.529 5.168 4.640 -0.003 0.000 0.203 40 D C -0.908 175.391 176.300 -0.002 0.000 1.297 40 D CA -0.200 53.799 54.000 -0.002 0.000 0.863 40 D CB 1.802 42.600 40.800 -0.003 0.000 1.669 40 D HN 0.366 nan 8.370 nan 0.000 0.561 41 L N 2.734 123.956 121.223 -0.001 0.000 2.600 41 L HA 0.483 4.821 4.340 -0.003 0.000 0.213 41 L C 2.319 179.189 176.870 -0.001 0.000 1.045 41 L CA 1.223 56.062 54.840 -0.001 0.000 0.863 41 L CB -0.935 41.124 42.059 -0.000 0.000 1.189 41 L HN 0.551 nan 8.230 nan 0.000 0.484 42 A N -0.536 122.283 122.820 -0.001 0.000 1.883 42 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 42 A C 2.210 179.793 177.584 -0.001 0.000 1.186 42 A CA 2.618 54.654 52.037 -0.001 0.000 0.624 42 A CB -1.052 17.948 19.000 -0.001 0.000 0.822 42 A HN 0.436 nan 8.150 nan 0.000 0.444 43 T N 0.161 114.713 114.554 -0.002 0.000 2.746 43 T HA -0.087 4.262 4.350 -0.003 0.000 0.267 43 T C 1.807 176.506 174.700 -0.003 0.000 1.039 43 T CA 1.543 63.641 62.100 -0.003 0.000 1.142 43 T CB -0.392 68.473 68.868 -0.004 0.000 0.866 43 T HN 0.397 nan 8.240 nan 0.000 0.444 44 I N 0.950 121.518 120.570 -0.002 0.000 2.315 44 I HA -0.143 4.026 4.170 -0.003 0.000 0.248 44 I C 2.720 178.837 176.117 -0.000 0.000 1.117 44 I CA 1.005 62.304 61.300 -0.002 0.000 1.404 44 I CB -0.425 37.574 38.000 -0.002 0.000 1.071 44 I HN 0.228 nan 8.210 nan 0.000 0.419 45 T N 0.410 114.964 114.554 0.001 0.000 2.777 45 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 45 T C 1.899 176.601 174.700 0.004 0.000 1.040 45 T CA 1.534 63.635 62.100 0.003 0.000 1.141 45 T CB -0.114 68.755 68.868 0.002 0.000 0.868 45 T HN 0.287 nan 8.240 nan 0.000 0.444 46 K N 1.231 121.633 120.400 0.002 0.000 2.032 46 K HA -0.165 4.154 4.320 -0.003 0.000 0.209 46 K C 2.089 178.691 176.600 0.004 0.000 1.048 46 K CA 1.651 57.940 56.287 0.003 0.000 0.927 46 K CB -0.151 32.350 32.500 0.001 0.000 0.712 46 K HN 0.118 nan 8.250 nan 0.000 0.441 47 N N 0.912 119.613 118.700 0.000 0.000 2.061 47 N HA -0.179 4.560 4.740 -0.003 0.000 0.193 47 N C 1.887 177.400 175.510 0.005 0.000 1.030 47 N CA 1.771 54.820 53.050 -0.001 0.000 0.856 47 N CB -0.280 38.204 38.487 -0.006 0.000 1.023 47 N HN 0.304 nan 8.380 nan 0.000 0.424 48 I N 0.666 121.241 120.570 0.007 0.000 2.179 48 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 48 I C 2.127 178.256 176.117 0.020 0.000 1.088 48 I CA 1.032 62.340 61.300 0.013 0.000 1.357 48 I CB -0.632 37.374 38.000 0.009 0.000 1.051 48 I HN 0.084 nan 8.210 nan 0.000 0.409 49 T N 0.451 115.016 114.554 0.017 0.000 2.597 49 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 49 T C 1.543 176.263 174.700 0.033 0.000 1.053 49 T CA 2.026 64.139 62.100 0.021 0.000 1.165 49 T CB -0.393 68.485 68.868 0.016 0.000 0.863 49 T HN 0.322 nan 8.240 nan 0.000 0.427 50 D N 1.041 121.460 120.400 0.031 0.000 2.104 50 D HA -0.055 4.584 4.640 -0.003 0.000 0.194 50 D C 2.340 178.686 176.300 0.077 0.000 0.994 50 D CA 1.413 55.439 54.000 0.043 0.000 0.830 50 D CB -0.593 40.217 40.800 0.017 0.000 0.959 50 D HN 0.429 nan 8.370 nan 0.000 0.452 51 A N 0.473 123.328 122.820 0.059 0.000 1.898 51 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 51 A C 2.546 180.199 177.584 0.116 0.000 1.181 51 A CA 1.198 53.287 52.037 0.086 0.000 0.620 51 A CB -0.707 18.320 19.000 0.046 0.000 0.819 51 A HN 0.149 nan 8.150 nan 0.000 0.442 52 V N -0.116 119.840 119.914 0.071 0.000 2.358 52 V HA -0.234 3.885 4.120 -0.003 0.000 0.246 52 V C 3.065 179.193 176.094 0.056 0.000 1.047 52 V CA 1.869 64.201 62.300 0.053 0.000 1.035 52 V CB -1.223 30.618 31.823 0.030 0.000 0.658 52 V HN 0.611 nan 8.190 nan 0.000 0.452 53 A N -0.498 122.363 122.820 0.068 0.000 1.908 53 A HA -0.269 4.050 4.320 -0.003 0.000 0.218 53 A C 2.123 179.753 177.584 0.076 0.000 1.181 53 A CA 2.206 54.280 52.037 0.062 0.000 0.627 53 A CB -0.723 18.318 19.000 0.068 0.000 0.818 53 A HN 0.536 nan 8.150 nan 0.000 0.445 54 F N 0.753 120.700 119.950 -0.005 0.000 2.146 54 F HA 0.027 4.552 4.527 -0.003 0.000 0.298 54 F C 2.526 178.322 175.800 -0.006 0.000 1.096 54 F CA 1.097 59.094 58.000 -0.005 0.000 1.275 54 F CB -0.419 38.578 39.000 -0.006 0.000 1.008 54 F HN 0.242 nan 8.300 nan 0.000 0.480 55 A N 0.347 123.185 122.820 0.030 0.000 1.940 55 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 55 A C 2.245 179.757 177.584 -0.120 0.000 1.176 55 A CA 1.848 53.852 52.037 -0.056 0.000 0.631 55 A CB -0.731 18.287 19.000 0.029 0.000 0.814 55 A HN 0.448 nan 8.150 nan 0.000 0.446 56 K N -0.039 120.314 120.400 -0.080 0.000 2.000 56 K HA -0.164 4.154 4.320 -0.003 0.000 0.218 56 K C 2.383 178.912 176.600 -0.118 0.000 1.053 56 K CA 1.928 58.172 56.287 -0.073 0.000 0.946 56 K CB -0.344 32.131 32.500 -0.042 0.000 0.723 56 K HN 0.476 nan 8.250 nan 0.000 0.446 57 S N 0.667 116.263 115.700 -0.173 0.000 2.383 57 S HA -0.131 4.337 4.470 -0.003 0.000 0.229 57 S C 2.134 176.592 174.600 -0.237 0.000 1.030 57 S CA 1.468 59.548 58.200 -0.200 0.000 1.002 57 S CB -0.309 62.758 63.200 -0.223 0.000 0.829 57 S HN 0.070 nan 8.310 nan 0.000 0.467 58 V N 1.747 121.454 119.914 -0.346 0.000 2.358 58 V HA -0.093 4.025 4.120 -0.003 0.000 0.246 58 V C 2.538 178.563 176.094 -0.115 0.000 1.047 58 V CA 1.413 63.552 62.300 -0.269 0.000 1.035 58 V CB -0.568 31.058 31.823 -0.328 0.000 0.658 58 V HN 0.235 nan 8.190 nan 0.000 0.452 59 K N 0.695 121.037 120.400 -0.097 0.000 2.063 59 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 59 K C 1.864 178.465 176.600 0.000 0.000 1.048 59 K CA 1.921 58.191 56.287 -0.028 0.000 0.928 59 K CB -0.904 31.575 32.500 -0.036 0.000 0.713 59 K HN 0.526 nan 8.250 nan 0.000 0.442 60 D N -0.584 119.791 120.400 -0.040 0.000 2.106 60 D HA -0.135 4.503 4.640 -0.003 0.000 0.191 60 D C 1.795 178.073 176.300 -0.038 0.000 0.997 60 D CA 1.557 55.534 54.000 -0.039 0.000 0.834 60 D CB 0.085 40.851 40.800 -0.057 0.000 0.956 60 D HN -0.013 nan 8.370 nan 0.000 0.448 61 V N 0.323 120.209 119.914 -0.047 0.000 2.255 61 V HA -0.273 3.846 4.120 -0.003 0.000 0.247 61 V C 2.442 178.523 176.094 -0.022 0.000 1.051 61 V CA 2.100 64.372 62.300 -0.046 0.000 1.018 61 V CB -0.869 30.920 31.823 -0.056 0.000 0.641 61 V HN 0.450 nan 8.190 nan 0.000 0.445 62 H N 0.447 119.471 119.070 -0.077 0.000 2.321 62 H HA -0.220 4.334 4.556 -0.003 0.000 0.295 62 H C 2.401 177.693 175.328 -0.061 0.000 1.102 62 H CA 2.413 58.422 56.048 -0.065 0.000 1.266 62 H CB -0.133 29.596 29.762 -0.055 0.000 1.363 62 H HN 0.445 nan 8.280 nan 0.000 0.492 63 T N 1.704 116.234 114.554 -0.040 0.000 2.652 63 T HA -0.157 4.192 4.350 -0.003 0.000 0.267 63 T C 2.433 177.054 174.700 -0.132 0.000 1.039 63 T CA 1.384 63.434 62.100 -0.083 0.000 1.153 63 T CB -0.422 68.430 68.868 -0.027 0.000 0.863 63 T HN 0.249 nan 8.240 nan 0.000 0.428 64 L N 0.663 121.820 121.223 -0.109 0.000 2.043 64 L HA -0.132 4.207 4.340 -0.003 0.000 0.212 64 L C 2.646 179.421 176.870 -0.160 0.000 1.075 64 L CA 1.083 55.855 54.840 -0.114 0.000 0.752 64 L CB -0.718 41.283 42.059 -0.096 0.000 0.891 64 L HN 0.182 nan 8.230 nan 0.000 0.432 65 V N -0.164 119.627 119.914 -0.204 0.000 2.323 65 V HA -0.268 3.850 4.120 -0.003 0.000 0.244 65 V C 2.497 178.438 176.094 -0.254 0.000 1.041 65 V CA 1.859 64.016 62.300 -0.238 0.000 1.025 65 V CB -0.464 31.219 31.823 -0.233 0.000 0.656 65 V HN 0.400 nan 8.190 nan 0.000 0.451 66 K N 1.275 121.473 120.400 -0.336 0.000 2.113 66 K HA -0.234 4.085 4.320 -0.003 0.000 0.208 66 K C 2.245 178.749 176.600 -0.160 0.000 1.047 66 K CA 1.898 58.021 56.287 -0.272 0.000 0.928 66 K CB -0.410 31.897 32.500 -0.321 0.000 0.716 66 K HN 0.594 nan 8.250 nan 0.000 0.446 67 S N 0.202 115.816 115.700 -0.143 0.000 2.469 67 S HA -0.088 4.380 4.470 -0.003 0.000 0.238 67 S C 1.740 176.290 174.600 -0.083 0.000 0.998 67 S CA 0.877 59.021 58.200 -0.095 0.000 0.957 67 S CB -0.468 62.683 63.200 -0.082 0.000 0.764 67 S HN 0.284 nan 8.310 nan 0.000 0.514 68 I N 2.633 123.138 120.570 -0.108 0.000 2.614 68 I HA -0.069 4.099 4.170 -0.003 0.000 0.258 68 I C 1.514 177.596 176.117 -0.060 0.000 1.189 68 I CA 0.846 62.093 61.300 -0.088 0.000 1.462 68 I CB -1.372 36.545 38.000 -0.138 0.000 1.092 68 I HN 0.282 nan 8.210 nan 0.000 0.442 69 D N 1.095 121.455 120.400 -0.066 0.000 2.178 69 D HA -0.141 4.497 4.640 -0.003 0.000 0.202 69 D C 1.997 178.279 176.300 -0.029 0.000 0.974 69 D CA 0.793 54.767 54.000 -0.042 0.000 0.841 69 D CB 0.005 40.778 40.800 -0.044 0.000 0.953 69 D HN 0.327 nan 8.370 nan 0.000 0.478 70 E N 0.720 120.899 120.200 -0.034 0.000 2.072 70 E HA -0.064 4.284 4.350 -0.003 0.000 0.191 70 E C 2.519 179.111 176.600 -0.015 0.000 0.985 70 E CA 0.263 56.649 56.400 -0.023 0.000 0.801 70 E CB -0.342 29.342 29.700 -0.026 0.000 0.750 70 E HN 0.360 nan 8.360 nan 0.000 0.452 71 L N 0.509 121.723 121.223 -0.015 0.000 2.093 71 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 71 L C 2.467 179.340 176.870 0.005 0.000 1.085 71 L CA 0.985 55.824 54.840 -0.003 0.000 0.755 71 L CB -0.493 41.567 42.059 0.001 0.000 0.904 71 L HN 0.050 nan 8.230 nan 0.000 0.435 72 A N 0.107 122.929 122.820 0.002 0.000 2.015 72 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 72 A C 2.216 179.804 177.584 0.006 0.000 1.163 72 A CA 1.220 53.262 52.037 0.009 0.000 0.646 72 A CB -0.281 18.724 19.000 0.008 0.000 0.806 72 A HN 0.335 nan 8.150 nan 0.000 0.448 73 K N -0.194 120.207 120.400 0.001 0.000 2.362 73 K HA 0.014 4.333 4.320 -0.003 0.000 0.200 73 K C 1.792 178.393 176.600 0.003 0.000 1.046 73 K CA 0.902 57.189 56.287 0.001 0.000 0.952 73 K CB -0.185 32.313 32.500 -0.002 0.000 0.753 73 K HN 0.447 nan 8.250 nan 0.000 0.466 74 A N 1.275 124.098 122.820 0.005 0.000 2.178 74 A HA 0.113 4.431 4.320 -0.003 0.000 0.211 74 A C 0.910 178.499 177.584 0.008 0.000 1.157 74 A CA -0.222 51.818 52.037 0.006 0.000 0.780 74 A CB -0.191 18.812 19.000 0.006 0.000 0.828 74 A HN 0.116 nan 8.150 nan 0.000 0.476 75 I N 0.760 121.336 120.570 0.011 0.000 2.821 75 I HA 0.091 4.259 4.170 -0.003 0.000 0.294 75 I C 1.563 177.685 176.117 0.009 0.000 1.210 75 I CA 1.421 62.728 61.300 0.012 0.000 1.430 75 I CB 0.021 38.030 38.000 0.015 0.000 1.356 75 I HN 0.465 nan 8.210 nan 0.000 0.563 76 G N 4.638 113.443 108.800 0.008 0.000 2.225 76 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.267 76 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.267 76 G C 0.118 175.021 174.900 0.005 0.000 1.024 76 G CA -0.078 45.026 45.100 0.006 0.000 0.784 76 G HN 0.557 nan 8.290 nan 0.000 0.507 77 K N 0.096 120.500 120.400 0.005 0.000 2.316 77 K HA 0.495 4.813 4.320 -0.003 0.000 0.251 77 K C 0.312 176.914 176.600 0.004 0.000 0.934 77 K CA -0.766 55.523 56.287 0.004 0.000 0.802 77 K CB 2.280 34.782 32.500 0.004 0.000 1.171 77 K HN 0.529 nan 8.250 nan 0.000 0.426 78 K N 1.433 121.835 120.400 0.003 0.000 2.221 78 K HA 0.451 4.770 4.320 -0.003 0.000 0.243 78 K C -0.354 176.247 176.600 0.002 0.000 0.968 78 K CA -0.739 55.549 56.287 0.003 0.000 0.846 78 K CB 1.039 33.541 32.500 0.002 0.000 1.141 78 K HN 0.386 nan 8.250 nan 0.000 0.434 79 I N 2.220 122.791 120.570 0.002 0.000 2.436 79 I HA 0.157 4.326 4.170 -0.003 0.000 0.289 79 I C 0.594 176.711 176.117 0.001 0.000 1.083 79 I CA 0.332 61.633 61.300 0.002 0.000 1.372 79 I CB 0.906 38.907 38.000 0.002 0.000 1.408 79 I HN 0.811 nan 8.210 nan 0.000 0.516 80 G N 3.577 112.378 108.800 0.001 0.000 2.667 80 G HA2 0.539 4.498 3.960 -0.003 0.000 0.310 80 G HA3 0.539 4.498 3.960 -0.003 0.000 0.310 80 G C 0.761 175.662 174.900 0.001 0.000 1.259 80 G CA -0.167 44.934 45.100 0.001 0.000 1.019 80 G HN 0.669 nan 8.290 nan 0.000 0.496 81 A N -0.381 122.439 122.820 0.001 0.000 2.076 81 A HA -0.051 4.267 4.320 -0.003 0.000 0.220 81 A C 1.531 179.116 177.584 0.000 0.000 1.160 81 A CA 1.469 53.506 52.037 0.000 0.000 0.653 81 A CB -0.200 18.800 19.000 0.000 0.000 0.801 81 A HN 0.486 nan 8.150 nan 0.000 0.455 82 N N -1.052 117.648 118.700 0.000 0.000 2.238 82 N HA 0.356 5.095 4.740 -0.003 0.000 0.235 82 N C 0.589 176.099 175.510 0.000 0.000 1.209 82 N CA 0.879 53.929 53.050 0.000 0.000 0.879 82 N CB 1.067 39.554 38.487 0.000 0.000 1.136 82 N HN 0.591 nan 8.380 nan 0.000 0.517 83 G N 0.617 109.418 108.800 0.000 0.000 2.362 83 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.517 83 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.517 83 G C -1.127 173.773 174.900 0.001 0.000 1.256 83 G CA -1.053 44.047 45.100 0.000 0.000 1.027 83 G HN 0.083 nan 8.290 nan 0.000 0.491 84 L N 1.258 122.481 121.223 0.001 0.000 2.499 84 L HA 0.421 4.759 4.340 -0.003 0.000 0.273 84 L C 0.849 177.719 176.870 0.001 0.000 1.195 84 L CA 0.341 55.181 54.840 0.001 0.000 0.882 84 L CB 0.212 42.272 42.059 0.001 0.000 1.133 84 L HN 0.745 nan 8.230 nan 0.000 0.483 85 E N 1.037 121.238 120.200 0.002 0.000 2.359 85 E HA 0.472 4.820 4.350 -0.003 0.000 0.266 85 E C -0.992 175.609 176.600 0.002 0.000 0.920 85 E CA -1.066 55.335 56.400 0.002 0.000 0.788 85 E CB 0.963 30.664 29.700 0.001 0.000 1.279 85 E HN 0.288 nan 8.360 nan 0.000 0.438 86 T N 1.353 115.908 114.554 0.002 0.000 2.853 86 T HA 0.170 4.519 4.350 -0.003 0.000 0.298 86 T C -0.786 173.915 174.700 0.002 0.000 0.978 86 T CA 0.455 62.556 62.100 0.002 0.000 1.152 86 T CB -0.037 68.833 68.868 0.002 0.000 0.914 86 T HN 0.471 nan 8.240 nan 0.000 0.539 87 D N 2.044 122.446 120.400 0.002 0.000 2.584 87 D HA 0.359 4.998 4.640 -0.003 0.000 0.238 87 D C -0.041 176.260 176.300 0.003 0.000 1.302 87 D CA -0.467 53.535 54.000 0.002 0.000 0.884 87 D CB 0.215 41.017 40.800 0.002 0.000 1.456 87 D HN 0.660 nan 8.370 nan 0.000 0.528 88 A N 2.926 125.747 122.820 0.002 0.000 2.555 88 A HA 0.398 4.717 4.320 -0.003 0.000 0.233 88 A C 0.622 178.207 177.584 0.002 0.000 1.060 88 A CA 0.801 52.839 52.037 0.003 0.000 0.759 88 A CB 0.156 19.158 19.000 0.002 0.000 0.995 88 A HN 0.701 nan 8.150 nan 0.000 0.506 89 D N -0.243 120.158 120.400 0.003 0.000 3.635 89 D HA -0.194 4.445 4.640 -0.003 0.000 0.258 89 D C 0.067 176.369 176.300 0.002 0.000 1.899 89 D CA 1.304 55.306 54.000 0.002 0.000 1.163 89 D CB -0.826 39.974 40.800 0.001 0.000 0.848 89 D HN 0.919 nan 8.370 nan 0.000 1.044 90 K N -0.326 120.075 120.400 0.001 0.000 3.148 90 K HA -0.192 4.126 4.320 -0.003 0.000 0.267 90 K C 0.322 176.924 176.600 0.002 0.000 0.996 90 K CA 0.915 57.202 56.287 0.000 0.000 0.737 90 K CB -1.454 31.047 32.500 0.000 0.000 1.308 90 K HN 0.320 nan 8.250 nan 0.000 0.470 91 N N -0.549 118.153 118.700 0.003 0.000 2.353 91 N HA 0.104 4.843 4.740 -0.003 0.000 0.185 91 N C 1.700 177.215 175.510 0.009 0.000 1.098 91 N CA 0.730 53.785 53.050 0.008 0.000 0.872 91 N CB 0.249 38.742 38.487 0.011 0.000 0.970 91 N HN 0.435 nan 8.380 nan 0.000 0.467 92 A N 1.991 124.812 122.820 0.001 0.000 1.870 92 A HA -0.267 4.052 4.320 -0.003 0.000 0.219 92 A C 2.176 179.762 177.584 0.005 0.000 1.224 92 A CA 1.896 53.931 52.037 -0.004 0.000 0.650 92 A CB -0.466 18.527 19.000 -0.013 0.000 0.836 92 A HN 0.113 nan 8.150 nan 0.000 0.454 93 K N -0.930 119.475 120.400 0.007 0.000 2.147 93 K HA -0.056 4.263 4.320 -0.003 0.000 0.205 93 K C 1.792 178.409 176.600 0.028 0.000 1.049 93 K CA 1.137 57.433 56.287 0.015 0.000 0.936 93 K CB -0.474 32.033 32.500 0.011 0.000 0.722 93 K HN 0.452 nan 8.250 nan 0.000 0.446 94 L N 0.571 121.810 121.223 0.027 0.000 2.017 94 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 94 L C 1.552 178.456 176.870 0.055 0.000 1.073 94 L CA 1.641 56.502 54.840 0.035 0.000 0.745 94 L CB -0.337 41.738 42.059 0.027 0.000 0.894 94 L HN 0.082 nan 8.230 nan 0.000 0.432 95 I N -0.818 119.786 120.570 0.056 0.000 2.315 95 I HA -0.192 3.976 4.170 -0.003 0.000 0.248 95 I C 2.518 178.707 176.117 0.120 0.000 1.117 95 I CA 1.177 62.530 61.300 0.087 0.000 1.404 95 I CB -1.902 36.132 38.000 0.056 0.000 1.071 95 I HN 0.222 nan 8.210 nan 0.000 0.419 96 S N 1.428 117.174 115.700 0.077 0.000 2.374 96 S HA -0.178 4.291 4.470 -0.003 0.000 0.227 96 S C 2.221 176.913 174.600 0.154 0.000 1.037 96 S CA 1.569 59.829 58.200 0.099 0.000 1.024 96 S CB -0.943 62.286 63.200 0.048 0.000 0.861 96 S HN 0.626 nan 8.310 nan 0.000 0.456 97 G N 1.499 110.360 108.800 0.103 0.000 2.459 97 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.217 97 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.217 97 G C 1.621 176.579 174.900 0.097 0.000 1.183 97 G CA 1.096 46.245 45.100 0.083 0.000 0.776 97 G HN 0.610 nan 8.290 nan 0.000 0.552 98 A N -0.038 122.850 122.820 0.114 0.000 1.892 98 A HA -0.138 4.181 4.320 -0.003 0.000 0.218 98 A C 2.251 179.942 177.584 0.178 0.000 1.188 98 A CA 1.960 54.066 52.037 0.114 0.000 0.631 98 A CB -0.868 18.224 19.000 0.154 0.000 0.822 98 A HN 0.497 nan 8.150 nan 0.000 0.447 99 Y N 0.798 121.192 120.300 0.157 0.000 2.114 99 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 99 Y C 2.991 178.957 175.900 0.108 0.000 1.165 99 Y CA 1.903 60.116 58.100 0.188 0.000 1.148 99 Y CB -0.513 38.015 38.460 0.113 0.000 0.972 99 Y HN 0.343 nan 8.280 nan 0.000 0.504 100 S N -1.193 114.591 115.700 0.139 0.000 2.382 100 S HA -0.152 4.316 4.470 -0.003 0.000 0.228 100 S C 2.016 176.590 174.600 -0.042 0.000 1.027 100 S CA 1.478 59.700 58.200 0.036 0.000 0.991 100 S CB -0.739 62.507 63.200 0.077 0.000 0.823 100 S HN 0.285 nan 8.310 nan 0.000 0.469 101 V N 2.087 121.982 119.914 -0.032 0.000 2.379 101 V HA -0.050 4.069 4.120 -0.003 0.000 0.245 101 V C 2.304 178.333 176.094 -0.109 0.000 1.044 101 V CA 1.163 63.425 62.300 -0.064 0.000 1.036 101 V CB -0.470 31.317 31.823 -0.060 0.000 0.664 101 V HN 0.490 nan 8.190 nan 0.000 0.453 102 I N -0.036 120.451 120.570 -0.138 0.000 2.546 102 I HA -0.112 4.057 4.170 -0.003 0.000 0.255 102 I C 2.520 178.542 176.117 -0.160 0.000 1.163 102 I CA 1.116 62.310 61.300 -0.177 0.000 1.457 102 I CB -1.302 36.547 38.000 -0.252 0.000 1.092 102 I HN 0.255 nan 8.210 nan 0.000 0.434 103 S N 1.205 116.776 115.700 -0.216 0.000 2.370 103 S HA -0.171 4.298 4.470 -0.003 0.000 0.226 103 S C 2.239 176.773 174.600 -0.110 0.000 1.033 103 S CA 1.573 59.652 58.200 -0.200 0.000 1.011 103 S CB -0.157 62.910 63.200 -0.222 0.000 0.852 103 S HN 0.567 nan 8.310 nan 0.000 0.457 104 A N 0.763 123.527 122.820 -0.092 0.000 1.898 104 A HA 0.001 4.320 4.320 -0.003 0.000 0.216 104 A C 2.313 179.857 177.584 -0.065 0.000 1.181 104 A CA 1.245 53.243 52.037 -0.065 0.000 0.620 104 A CB -0.811 18.155 19.000 -0.056 0.000 0.819 104 A HN 0.336 nan 8.150 nan 0.000 0.442 105 V N 0.697 120.562 119.914 -0.081 0.000 2.287 105 V HA -0.303 3.816 4.120 -0.003 0.000 0.248 105 V C 2.382 178.439 176.094 -0.061 0.000 1.053 105 V CA 2.623 64.876 62.300 -0.078 0.000 1.027 105 V CB -0.819 30.943 31.823 -0.101 0.000 0.646 105 V HN 0.743 nan 8.190 nan 0.000 0.447 106 D N 0.200 120.562 120.400 -0.064 0.000 2.104 106 D HA -0.186 4.452 4.640 -0.003 0.000 0.194 106 D C 2.245 178.525 176.300 -0.033 0.000 0.994 106 D CA 2.078 56.051 54.000 -0.044 0.000 0.830 106 D CB -0.166 40.604 40.800 -0.050 0.000 0.959 106 D HN 0.585 nan 8.370 nan 0.000 0.452 107 T N -1.732 112.800 114.554 -0.037 0.000 2.777 107 T HA -0.109 4.240 4.350 -0.003 0.000 0.266 107 T C 1.972 176.658 174.700 -0.023 0.000 1.040 107 T CA 0.992 63.077 62.100 -0.025 0.000 1.141 107 T CB -0.354 68.499 68.868 -0.025 0.000 0.868 107 T HN 0.102 nan 8.240 nan 0.000 0.444 108 K N 0.912 121.294 120.400 -0.032 0.000 2.032 108 K HA 0.030 4.349 4.320 -0.003 0.000 0.209 108 K C 2.320 178.903 176.600 -0.028 0.000 1.048 108 K CA 1.379 57.646 56.287 -0.033 0.000 0.927 108 K CB -0.508 31.964 32.500 -0.046 0.000 0.712 108 K HN 0.341 nan 8.250 nan 0.000 0.441 109 L N 0.305 121.513 121.223 -0.026 0.000 2.046 109 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 109 L C 2.567 179.439 176.870 0.003 0.000 1.077 109 L CA 1.134 55.967 54.840 -0.013 0.000 0.747 109 L CB -0.637 41.415 42.059 -0.011 0.000 0.896 109 L HN 0.212 nan 8.230 nan 0.000 0.432 110 A N -0.518 122.301 122.820 -0.000 0.000 1.948 110 A HA -0.238 4.081 4.320 -0.003 0.000 0.220 110 A C 2.509 180.100 177.584 0.012 0.000 1.177 110 A CA 2.406 54.447 52.037 0.007 0.000 0.636 110 A CB -0.599 18.402 19.000 0.002 0.000 0.815 110 A HN 0.415 nan 8.150 nan 0.000 0.449 111 S N -0.647 115.057 115.700 0.007 0.000 2.377 111 S HA 0.041 4.510 4.470 -0.003 0.000 0.223 111 S C 1.827 176.443 174.600 0.027 0.000 1.030 111 S CA 0.929 59.136 58.200 0.012 0.000 0.970 111 S CB -0.373 62.828 63.200 0.002 0.000 0.830 111 S HN 0.499 nan 8.310 nan 0.000 0.473 112 L N 1.997 123.236 121.223 0.025 0.000 2.042 112 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 112 L C 2.797 179.724 176.870 0.094 0.000 1.076 112 L CA 1.696 56.573 54.840 0.062 0.000 0.749 112 L CB -0.636 41.440 42.059 0.029 0.000 0.893 112 L HN 0.533 nan 8.230 nan 0.000 0.432 113 E N 0.022 120.260 120.200 0.063 0.000 2.267 113 E HA -0.288 4.060 4.350 -0.003 0.000 0.197 113 E C 1.797 178.427 176.600 0.051 0.000 0.998 113 E CA 1.286 57.721 56.400 0.059 0.000 0.830 113 E CB -0.180 29.544 29.700 0.040 0.000 0.751 113 E HN 0.459 nan 8.360 nan 0.000 0.491 114 K N 1.049 121.477 120.400 0.046 0.000 2.400 114 K HA 0.033 4.351 4.320 -0.003 0.000 0.194 114 K C 0.762 177.386 176.600 0.041 0.000 1.033 114 K CA -0.020 56.288 56.287 0.036 0.000 1.021 114 K CB 0.132 32.649 32.500 0.028 0.000 0.808 114 K HN -0.005 nan 8.250 nan 0.000 0.505 115 K N 1.948 122.386 120.400 0.064 0.000 2.448 115 K HA -0.003 4.316 4.320 -0.003 0.000 0.278 115 K C -0.186 176.435 176.600 0.036 0.000 1.009 115 K CA -0.238 56.090 56.287 0.068 0.000 0.995 115 K CB 0.748 33.328 32.500 0.133 0.000 0.917 115 K HN -0.123 nan 8.250 nan 0.000 0.481 116 V N 3.050 122.978 119.914 0.023 0.000 2.732 116 V HA 0.498 4.616 4.120 -0.003 0.000 0.297 116 V C 0.860 176.946 176.094 -0.013 0.000 1.060 116 V CA 0.729 63.031 62.300 0.004 0.000 1.038 116 V CB 0.526 32.352 31.823 0.005 0.000 1.003 116 V HN 1.113 nan 8.190 nan 0.000 0.481 117 G N 4.426 113.209 108.800 -0.028 0.000 2.179 117 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.260 117 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.260 117 G C 0.030 174.876 174.900 -0.089 0.000 0.977 117 G CA 0.183 45.255 45.100 -0.047 0.000 0.641 117 G HN 0.905 nan 8.290 nan 0.000 0.533 118 I N 2.385 122.889 120.570 -0.110 0.000 2.710 118 I HA 0.221 4.389 4.170 -0.003 0.000 0.286 118 I C 1.544 177.578 176.117 -0.138 0.000 1.181 118 I CA 0.029 61.214 61.300 -0.192 0.000 1.430 118 I CB 0.478 38.370 38.000 -0.180 0.000 1.367 118 I HN 0.491 nan 8.210 nan 0.000 0.577 119 S N 3.889 119.492 115.700 -0.161 0.000 2.562 119 S HA 0.011 4.480 4.470 -0.003 0.000 0.281 119 S C 1.016 175.571 174.600 -0.075 0.000 1.333 119 S CA -0.608 57.530 58.200 -0.103 0.000 1.052 119 S CB 1.171 64.310 63.200 -0.101 0.000 0.884 119 S HN 0.651 nan 8.310 nan 0.000 0.506 120 D N 1.806 122.178 120.400 -0.048 0.000 2.157 120 D HA -0.260 4.378 4.640 -0.003 0.000 0.191 120 D C 1.395 177.680 176.300 -0.025 0.000 1.004 120 D CA 2.137 56.120 54.000 -0.029 0.000 0.854 120 D CB -0.575 40.213 40.800 -0.020 0.000 0.936 120 D HN 0.879 nan 8.370 nan 0.000 0.446 121 D N -0.368 120.015 120.400 -0.029 0.000 2.177 121 D HA -0.210 4.429 4.640 -0.003 0.000 0.189 121 D C 2.383 178.674 176.300 -0.015 0.000 1.002 121 D CA 1.814 55.802 54.000 -0.021 0.000 0.845 121 D CB -0.508 40.276 40.800 -0.026 0.000 0.960 121 D HN 0.293 nan 8.370 nan 0.000 0.447 122 L N -0.486 120.712 121.223 -0.041 0.000 2.131 122 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 122 L C 2.704 179.589 176.870 0.025 0.000 1.092 122 L CA 1.015 55.842 54.840 -0.022 0.000 0.759 122 L CB -0.439 41.531 42.059 -0.148 0.000 0.903 122 L HN 0.120 nan 8.230 nan 0.000 0.435 123 K N 0.110 120.508 120.400 -0.004 0.000 2.032 123 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 123 K C 2.080 178.699 176.600 0.033 0.000 1.048 123 K CA 1.467 57.767 56.287 0.023 0.000 0.927 123 K CB -0.376 32.125 32.500 0.002 0.000 0.712 123 K HN 0.392 nan 8.250 nan 0.000 0.441 124 G N 1.424 110.236 108.800 0.020 0.000 2.418 124 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 124 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 124 G C 1.296 176.215 174.900 0.032 0.000 1.158 124 G CA 0.642 45.755 45.100 0.022 0.000 0.771 124 G HN 0.206 nan 8.290 nan 0.000 0.545 125 K N 0.068 120.492 120.400 0.040 0.000 2.147 125 K HA 0.034 4.353 4.320 -0.003 0.000 0.205 125 K C 2.440 179.078 176.600 0.062 0.000 1.049 125 K CA 0.654 56.971 56.287 0.051 0.000 0.936 125 K CB -0.225 32.311 32.500 0.060 0.000 0.722 125 K HN 0.388 nan 8.250 nan 0.000 0.446 126 I N 0.988 121.607 120.570 0.081 0.000 2.179 126 I HA -0.260 3.909 4.170 -0.003 0.000 0.242 126 I C 2.273 178.420 176.117 0.049 0.000 1.088 126 I CA 1.306 62.654 61.300 0.080 0.000 1.357 126 I CB -0.615 37.449 38.000 0.107 0.000 1.051 126 I HN 0.118 nan 8.210 nan 0.000 0.409 127 T N 0.275 114.855 114.554 0.043 0.000 2.665 127 T HA -0.205 4.143 4.350 -0.003 0.000 0.268 127 T C 1.898 176.616 174.700 0.029 0.000 1.035 127 T CA 2.238 64.357 62.100 0.032 0.000 1.151 127 T CB -0.532 68.352 68.868 0.027 0.000 0.862 127 T HN 0.411 nan 8.240 nan 0.000 0.438 128 T N 2.194 116.765 114.554 0.030 0.000 2.665 128 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 128 T C 2.199 176.916 174.700 0.027 0.000 1.035 128 T CA 1.544 63.660 62.100 0.028 0.000 1.151 128 T CB -0.734 68.150 68.868 0.027 0.000 0.862 128 T HN 0.284 nan 8.240 nan 0.000 0.438 129 V N 1.489 121.419 119.914 0.027 0.000 2.307 129 V HA -0.119 3.999 4.120 -0.003 0.000 0.245 129 V C 2.479 178.582 176.094 0.015 0.000 1.045 129 V CA 1.597 63.909 62.300 0.019 0.000 1.024 129 V CB -0.715 31.117 31.823 0.015 0.000 0.651 129 V HN 0.264 nan 8.190 nan 0.000 0.449 130 K N 1.303 121.714 120.400 0.018 0.000 2.074 130 K HA -0.196 4.122 4.320 -0.003 0.000 0.209 130 K C 1.921 178.534 176.600 0.022 0.000 1.048 130 K CA 1.895 58.191 56.287 0.016 0.000 0.926 130 K CB -0.602 31.909 32.500 0.018 0.000 0.713 130 K HN 0.452 nan 8.250 nan 0.000 0.444 131 N N 0.152 118.868 118.700 0.026 0.000 2.084 131 N HA -0.092 4.647 4.740 -0.003 0.000 0.190 131 N C 1.569 177.104 175.510 0.041 0.000 1.030 131 N CA 1.541 54.609 53.050 0.031 0.000 0.849 131 N CB -0.615 37.889 38.487 0.028 0.000 1.012 131 N HN 0.322 nan 8.380 nan 0.000 0.423 132 A N 0.376 123.220 122.820 0.040 0.000 1.940 132 A HA -0.174 4.144 4.320 -0.003 0.000 0.219 132 A C 2.424 180.052 177.584 0.074 0.000 1.176 132 A CA 2.240 54.309 52.037 0.053 0.000 0.631 132 A CB -0.809 18.212 19.000 0.036 0.000 0.814 132 A HN 0.462 nan 8.150 nan 0.000 0.446 133 S N -1.367 114.361 115.700 0.046 0.000 2.362 133 S HA -0.127 4.341 4.470 -0.003 0.000 0.221 133 S C 1.953 176.611 174.600 0.095 0.000 1.032 133 S CA 1.913 60.143 58.200 0.050 0.000 0.973 133 S CB -1.079 62.117 63.200 -0.006 0.000 0.849 133 S HN 0.445 nan 8.310 nan 0.000 0.465 134 T N 2.144 116.734 114.554 0.061 0.000 2.665 134 T HA -0.104 4.245 4.350 -0.003 0.000 0.268 134 T C 2.098 176.848 174.700 0.083 0.000 1.035 134 T CA 1.834 63.970 62.100 0.060 0.000 1.151 134 T CB -0.846 68.045 68.868 0.039 0.000 0.862 134 T HN 0.498 nan 8.240 nan 0.000 0.438 135 S N 0.338 116.092 115.700 0.090 0.000 2.370 135 S HA -0.089 4.380 4.470 -0.003 0.000 0.226 135 S C 1.609 176.275 174.600 0.109 0.000 1.033 135 S CA 1.215 59.467 58.200 0.087 0.000 1.011 135 S CB -0.439 62.813 63.200 0.086 0.000 0.852 135 S HN 0.569 nan 8.310 nan 0.000 0.457 136 F N 2.045 122.006 119.950 0.018 0.000 2.113 136 F HA -0.016 4.511 4.527 -0.001 0.000 0.297 136 F C 1.747 177.587 175.800 0.068 0.000 1.103 136 F CA 1.217 59.235 58.000 0.031 0.000 1.248 136 F CB -0.316 38.691 39.000 0.012 0.000 0.999 136 F HN 0.098 nan 8.300 nan 0.000 0.475 137 L N -0.301 121.023 121.223 0.168 0.000 2.017 137 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 137 L C 2.353 179.285 176.870 0.103 0.000 1.073 137 L CA 1.809 56.737 54.840 0.147 0.000 0.745 137 L CB -1.529 40.574 42.059 0.074 0.000 0.894 137 L HN 0.136 nan 8.230 nan 0.000 0.432 138 T N -0.503 114.080 114.554 0.047 0.000 2.720 138 T HA -0.222 4.126 4.350 -0.003 0.000 0.268 138 T C 1.912 176.590 174.700 -0.037 0.000 1.037 138 T CA 1.669 63.780 62.100 0.018 0.000 1.144 138 T CB -0.159 68.720 68.868 0.019 0.000 0.864 138 T HN 0.102 nan 8.240 nan 0.000 0.444 139 K N 2.123 122.468 120.400 -0.091 0.000 2.002 139 K HA 0.082 4.400 4.320 -0.003 0.000 0.209 139 K C 2.346 178.839 176.600 -0.179 0.000 1.048 139 K CA 1.752 57.959 56.287 -0.133 0.000 0.930 139 K CB -1.112 31.290 32.500 -0.162 0.000 0.714 139 K HN 0.227 nan 8.250 nan 0.000 0.438 140 A N 1.124 123.767 122.820 -0.295 0.000 1.873 140 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 140 A C 2.126 179.597 177.584 -0.188 0.000 1.193 140 A CA 2.329 54.204 52.037 -0.269 0.000 0.629 140 A CB -0.643 18.180 19.000 -0.295 0.000 0.826 140 A HN 0.452 nan 8.150 nan 0.000 0.447 141 K N -0.015 120.307 120.400 -0.129 0.000 2.063 141 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 141 K C 2.416 178.957 176.600 -0.100 0.000 1.048 141 K CA 1.676 57.886 56.287 -0.129 0.000 0.928 141 K CB -0.241 32.236 32.500 -0.039 0.000 0.713 141 K HN 0.680 nan 8.250 nan 0.000 0.442 142 S N 0.751 116.404 115.700 -0.079 0.000 2.447 142 S HA -0.053 4.416 4.470 -0.003 0.000 0.233 142 S C 1.242 175.801 174.600 -0.068 0.000 1.006 142 S CA 0.878 59.041 58.200 -0.062 0.000 0.957 142 S CB 0.098 63.269 63.200 -0.048 0.000 0.773 142 S HN 0.049 nan 8.310 nan 0.000 0.507 143 K N 1.761 122.108 120.400 -0.088 0.000 2.675 143 K HA 0.210 4.529 4.320 -0.003 0.000 0.213 143 K C 1.379 177.926 176.600 -0.087 0.000 1.074 143 K CA 0.368 56.607 56.287 -0.079 0.000 1.172 143 K CB -0.366 32.087 32.500 -0.079 0.000 0.927 143 K HN 0.481 nan 8.250 nan 0.000 0.471 144 T N 0.618 115.115 114.554 -0.096 0.000 2.699 144 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 144 T C 1.858 176.514 174.700 -0.073 0.000 1.036 144 T CA 1.904 63.943 62.100 -0.101 0.000 1.147 144 T CB 0.099 68.907 68.868 -0.101 0.000 0.862 144 T HN 0.352 nan 8.240 nan 0.000 0.446 145 A N 0.948 123.734 122.820 -0.057 0.000 1.978 145 A HA -0.111 4.208 4.320 -0.003 0.000 0.220 145 A C 2.199 179.759 177.584 -0.040 0.000 1.170 145 A CA 2.096 54.107 52.037 -0.043 0.000 0.636 145 A CB -0.570 18.409 19.000 -0.035 0.000 0.810 145 A HN 0.604 nan 8.150 nan 0.000 0.448 146 D N -0.840 119.534 120.400 -0.043 0.000 2.277 146 D HA 0.097 4.735 4.640 -0.003 0.000 0.209 146 D C 1.735 178.012 176.300 -0.039 0.000 0.970 146 D CA 0.718 54.696 54.000 -0.036 0.000 0.874 146 D CB 0.066 40.845 40.800 -0.035 0.000 0.982 146 D HN 0.451 nan 8.370 nan 0.000 0.504 147 L N -0.454 120.736 121.223 -0.054 0.000 2.556 147 L HA 0.265 4.604 4.340 -0.003 0.000 0.226 147 L C 2.003 178.839 176.870 -0.056 0.000 1.089 147 L CA 0.363 55.171 54.840 -0.054 0.000 0.864 147 L CB 0.478 42.492 42.059 -0.074 0.000 1.067 147 L HN -0.036 nan 8.230 nan 0.000 0.477 148 G N 0.452 109.215 108.800 -0.063 0.000 3.159 148 G HA2 0.015 3.973 3.960 -0.003 0.000 0.232 148 G HA3 0.015 3.973 3.960 -0.003 0.000 0.232 148 G C 0.590 175.465 174.900 -0.042 0.000 1.116 148 G CA -0.275 44.788 45.100 -0.061 0.000 0.767 148 G HN 0.283 nan 8.290 nan 0.000 0.547 149 K N 0.251 120.631 120.400 -0.035 0.000 2.276 149 K HA 0.129 4.447 4.320 -0.003 0.000 0.259 149 K C 0.074 176.663 176.600 -0.020 0.000 1.001 149 K CA -0.198 56.073 56.287 -0.026 0.000 0.927 149 K CB 0.975 33.461 32.500 -0.023 0.000 0.969 149 K HN -0.194 nan 8.250 nan 0.000 0.490 150 D N 0.314 120.704 120.400 -0.016 0.000 2.351 150 D HA -0.127 4.512 4.640 -0.003 0.000 0.216 150 D C -0.479 175.815 176.300 -0.009 0.000 0.968 150 D CA 1.339 55.332 54.000 -0.012 0.000 0.899 150 D CB 0.107 40.900 40.800 -0.010 0.000 0.907 150 D HN 0.595 nan 8.370 nan 0.000 0.514 151 D N -0.057 120.337 120.400 -0.010 0.000 2.472 151 D HA 0.068 4.706 4.640 -0.003 0.000 0.248 151 D C -1.115 175.180 176.300 -0.007 0.000 1.271 151 D CA -0.363 53.633 54.000 -0.007 0.000 0.888 151 D CB 0.740 41.536 40.800 -0.006 0.000 1.337 151 D HN -0.334 nan 8.370 nan 0.000 0.526 152 V N 4.271 124.180 119.914 -0.007 0.000 2.415 152 V HA 0.149 4.267 4.120 -0.003 0.000 0.267 152 V C 1.004 177.097 176.094 -0.002 0.000 1.042 152 V CA -0.218 62.078 62.300 -0.006 0.000 1.000 152 V CB 0.579 32.398 31.823 -0.007 0.000 1.015 152 V HN 0.269 nan 8.190 nan 0.000 0.478 153 K N 3.392 123.791 120.400 -0.002 0.000 2.319 153 K HA 0.044 4.363 4.320 -0.003 0.000 0.265 153 K C 0.753 177.355 176.600 0.004 0.000 1.000 153 K CA -0.421 55.866 56.287 0.000 0.000 0.943 153 K CB 0.565 33.065 32.500 -0.000 0.000 0.950 153 K HN 0.570 nan 8.250 nan 0.000 0.485 154 D N 1.674 122.077 120.400 0.005 0.000 2.154 154 D HA -0.252 4.386 4.640 -0.003 0.000 0.190 154 D C 1.732 178.038 176.300 0.009 0.000 1.003 154 D CA 2.138 56.142 54.000 0.007 0.000 0.849 154 D CB -0.290 40.514 40.800 0.006 0.000 0.942 154 D HN 0.672 nan 8.370 nan 0.000 0.446 155 A N 1.072 123.896 122.820 0.007 0.000 1.908 155 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 155 A C 1.809 179.398 177.584 0.009 0.000 1.181 155 A CA 2.075 54.116 52.037 0.007 0.000 0.627 155 A CB -0.519 18.484 19.000 0.005 0.000 0.818 155 A HN 0.151 nan 8.150 nan 0.000 0.445 156 D N 0.065 120.468 120.400 0.006 0.000 2.144 156 D HA -0.031 4.607 4.640 -0.003 0.000 0.200 156 D C 2.221 178.528 176.300 0.011 0.000 0.978 156 D CA 1.330 55.333 54.000 0.004 0.000 0.833 156 D CB -0.408 40.390 40.800 -0.002 0.000 0.961 156 D HN 0.461 nan 8.370 nan 0.000 0.470 157 A N 1.589 124.418 122.820 0.014 0.000 1.877 157 A HA -0.215 4.103 4.320 -0.003 0.000 0.216 157 A C 2.112 179.717 177.584 0.035 0.000 1.186 157 A CA 1.450 53.502 52.037 0.024 0.000 0.620 157 A CB -0.449 18.564 19.000 0.022 0.000 0.822 157 A HN 0.108 nan 8.150 nan 0.000 0.443 158 K N -0.516 119.901 120.400 0.028 0.000 2.152 158 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 158 K C 1.996 178.620 176.600 0.039 0.000 1.048 158 K CA 1.718 58.024 56.287 0.032 0.000 0.933 158 K CB -0.346 32.167 32.500 0.022 0.000 0.721 158 K HN 0.757 nan 8.250 nan 0.000 0.447 159 T N -2.195 112.378 114.554 0.032 0.000 3.113 159 T HA 0.085 4.434 4.350 -0.003 0.000 0.263 159 T C 1.668 176.396 174.700 0.047 0.000 1.143 159 T CA 0.750 62.869 62.100 0.032 0.000 1.090 159 T CB 0.183 69.060 68.868 0.016 0.000 0.922 159 T HN 0.144 nan 8.240 nan 0.000 0.521 160 A N 1.959 124.817 122.820 0.063 0.000 1.944 160 A HA 0.540 4.858 4.320 -0.003 0.000 0.207 160 A C 2.021 179.740 177.584 0.224 0.000 1.265 160 A CA 0.561 52.657 52.037 0.098 0.000 0.712 160 A CB -0.025 19.014 19.000 0.064 0.000 0.915 160 A HN 0.740 nan 8.150 nan 0.000 0.470 161 I N -4.062 116.606 120.570 0.163 0.000 4.225 161 I HA 0.372 4.540 4.170 -0.003 0.000 0.327 161 I C -0.463 175.698 176.117 0.073 0.000 1.422 161 I CA -0.184 61.209 61.300 0.156 0.000 1.150 161 I CB 0.812 38.897 38.000 0.141 0.000 1.192 161 I HN -0.026 nan 8.210 nan 0.000 0.440 162 D N 2.714 123.151 120.400 0.062 0.000 2.460 162 D HA 0.276 4.915 4.640 -0.003 0.000 0.232 162 D C 1.358 177.676 176.300 0.030 0.000 1.079 162 D CA -0.641 53.379 54.000 0.034 0.000 0.864 162 D CB 1.065 41.881 40.800 0.028 0.000 1.048 162 D HN 0.437 nan 8.370 nan 0.000 0.523 163 I N 0.965 121.545 120.570 0.017 0.000 2.657 163 I HA -0.056 4.113 4.170 -0.003 0.000 0.261 163 I C 1.215 177.341 176.117 0.015 0.000 1.212 163 I CA 0.913 62.222 61.300 0.016 0.000 1.453 163 I CB 0.019 38.019 38.000 0.000 0.000 1.092 163 I HN 0.263 nan 8.210 nan 0.000 0.452 164 A N 0.729 123.556 122.820 0.013 0.000 2.379 164 A HA 0.094 4.412 4.320 -0.003 0.000 0.236 164 A C 0.438 178.031 177.584 0.014 0.000 1.272 164 A CA -0.229 51.815 52.037 0.011 0.000 0.886 164 A CB -0.598 18.407 19.000 0.008 0.000 0.962 164 A HN 0.499 nan 8.150 nan 0.000 0.504 165 D N 1.043 121.454 120.400 0.018 0.000 2.520 165 D HA 0.030 4.668 4.640 -0.003 0.000 0.243 165 D C 1.493 177.803 176.300 0.016 0.000 1.160 165 D CA 1.282 55.293 54.000 0.019 0.000 0.877 165 D CB 0.827 41.642 40.800 0.026 0.000 1.150 165 D HN 0.306 nan 8.370 nan 0.000 0.494 166 T N 0.608 115.169 114.554 0.013 0.000 3.100 166 T HA 0.249 4.598 4.350 -0.003 0.000 0.253 166 T C 1.194 175.901 174.700 0.011 0.000 1.118 166 T CA 0.011 62.117 62.100 0.011 0.000 1.058 166 T CB 0.062 68.935 68.868 0.009 0.000 0.953 166 T HN 0.302 nan 8.240 nan 0.000 0.515 167 G N 1.226 110.033 108.800 0.012 0.000 2.516 167 G HA2 0.568 4.526 3.960 -0.003 0.000 0.276 167 G HA3 0.568 4.526 3.960 -0.003 0.000 0.276 167 G C 0.288 175.195 174.900 0.012 0.000 1.390 167 G CA -0.506 44.600 45.100 0.010 0.000 1.050 167 G HN 0.628 nan 8.290 nan 0.000 0.519 168 A N -1.154 121.672 122.820 0.010 0.000 2.409 168 A HA 0.466 4.784 4.320 -0.003 0.000 0.246 168 A C 0.530 178.124 177.584 0.016 0.000 1.099 168 A CA 0.098 52.142 52.037 0.011 0.000 0.789 168 A CB 0.253 19.257 19.000 0.007 0.000 1.053 168 A HN 0.523 nan 8.150 nan 0.000 0.503 169 K N 0.460 120.871 120.400 0.019 0.000 3.167 169 K HA 0.128 4.447 4.320 -0.003 0.000 0.208 169 K C -0.590 176.025 176.600 0.025 0.000 1.159 169 K CA 0.033 56.337 56.287 0.028 0.000 1.018 169 K CB 0.474 32.995 32.500 0.035 0.000 0.927 169 K HN 0.745 nan 8.250 nan 0.000 0.476 170 D N 0.250 120.657 120.400 0.013 0.000 2.342 170 D HA -0.021 4.617 4.640 -0.003 0.000 0.221 170 D C 0.351 176.643 176.300 -0.013 0.000 1.101 170 D CA -0.055 53.945 54.000 0.001 0.000 0.837 170 D CB 0.391 41.191 40.800 -0.001 0.000 0.938 170 D HN 0.076 nan 8.370 nan 0.000 0.508 171 K N -0.212 120.180 120.400 -0.015 0.000 2.706 171 K HA 0.400 4.718 4.320 -0.003 0.000 0.203 171 K C 0.611 177.160 176.600 -0.086 0.000 1.102 171 K CA 0.133 56.391 56.287 -0.047 0.000 1.058 171 K CB 1.719 34.197 32.500 -0.036 0.000 0.779 171 K HN 0.170 nan 8.250 nan 0.000 0.483 172 G N 0.711 109.476 108.800 -0.058 0.000 2.905 172 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.196 172 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.196 172 G C 1.147 176.183 174.900 0.227 0.000 1.044 172 G CA 0.028 45.093 45.100 -0.059 0.000 0.778 172 G HN 0.219 nan 8.290 nan 0.000 0.474 173 A N 0.662 123.580 122.820 0.164 0.000 1.917 173 A HA -0.015 4.303 4.320 -0.003 0.000 0.219 173 A C 2.007 179.667 177.584 0.126 0.000 1.182 173 A CA 2.758 54.886 52.037 0.151 0.000 0.633 173 A CB -0.491 18.562 19.000 0.088 0.000 0.819 173 A HN 0.594 nan 8.150 nan 0.000 0.448 174 E N 0.139 120.397 120.200 0.096 0.000 2.038 174 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 174 E C 1.861 178.522 176.600 0.101 0.000 1.000 174 E CA 1.923 58.368 56.400 0.076 0.000 0.803 174 E CB -0.387 29.345 29.700 0.052 0.000 0.750 174 E HN 0.613 nan 8.360 nan 0.000 0.448 175 E N -0.118 120.173 120.200 0.151 0.000 2.110 175 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 175 E C 1.960 178.683 176.600 0.205 0.000 0.988 175 E CA 0.851 57.370 56.400 0.197 0.000 0.804 175 E CB -0.385 29.478 29.700 0.271 0.000 0.745 175 E HN 0.226 nan 8.360 nan 0.000 0.458 176 L N 0.168 121.537 121.223 0.244 0.000 2.141 176 L HA -0.054 4.285 4.340 -0.003 0.000 0.209 176 L C 1.809 178.676 176.870 -0.005 0.000 1.094 176 L CA 1.302 56.152 54.840 0.016 0.000 0.763 176 L CB -0.143 41.884 42.059 -0.054 0.000 0.908 176 L HN 0.135 nan 8.230 nan 0.000 0.437 177 I N -0.793 119.799 120.570 0.037 0.000 2.202 177 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 177 I C 2.353 178.482 176.117 0.020 0.000 1.091 177 I CA 0.958 62.271 61.300 0.021 0.000 1.368 177 I CB -0.452 37.565 38.000 0.029 0.000 1.058 177 I HN 0.146 nan 8.210 nan 0.000 0.410 178 K N 0.401 120.823 120.400 0.035 0.000 2.032 178 K HA -0.204 4.115 4.320 -0.003 0.000 0.209 178 K C 2.151 178.764 176.600 0.022 0.000 1.048 178 K CA 1.407 57.714 56.287 0.033 0.000 0.927 178 K CB -0.810 31.718 32.500 0.046 0.000 0.712 178 K HN 0.202 nan 8.250 nan 0.000 0.441 179 L N 2.349 123.579 121.223 0.012 0.000 2.042 179 L HA -0.169 4.170 4.340 -0.003 0.000 0.210 179 L C 1.778 178.637 176.870 -0.019 0.000 1.076 179 L CA 1.760 56.591 54.840 -0.016 0.000 0.749 179 L CB -0.675 41.343 42.059 -0.069 0.000 0.893 179 L HN 0.179 nan 8.230 nan 0.000 0.432 180 N N -1.028 117.657 118.700 -0.026 0.000 2.120 180 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 180 N C 1.635 177.166 175.510 0.035 0.000 1.024 180 N CA 2.011 55.056 53.050 -0.008 0.000 0.852 180 N CB -0.248 38.227 38.487 -0.019 0.000 1.003 180 N HN 0.463 nan 8.380 nan 0.000 0.424 181 T N 1.213 115.783 114.554 0.026 0.000 2.708 181 T HA -0.051 4.297 4.350 -0.003 0.000 0.266 181 T C 2.035 176.755 174.700 0.034 0.000 1.037 181 T CA 1.322 63.441 62.100 0.031 0.000 1.146 181 T CB -0.265 68.618 68.868 0.024 0.000 0.865 181 T HN 0.322 nan 8.240 nan 0.000 0.435 182 A N 1.117 123.955 122.820 0.030 0.000 1.877 182 A HA -0.030 4.288 4.320 -0.003 0.000 0.216 182 A C 2.255 179.862 177.584 0.038 0.000 1.186 182 A CA 1.262 53.317 52.037 0.030 0.000 0.620 182 A CB -0.778 18.238 19.000 0.025 0.000 0.822 182 A HN 0.418 nan 8.150 nan 0.000 0.443 183 I N 0.345 120.945 120.570 0.050 0.000 2.361 183 I HA -0.189 3.980 4.170 -0.003 0.000 0.251 183 I C 1.430 177.603 176.117 0.092 0.000 1.133 183 I CA 1.710 63.059 61.300 0.082 0.000 1.413 183 I CB -0.380 37.688 38.000 0.113 0.000 1.073 183 I HN 0.257 nan 8.210 nan 0.000 0.424 184 D N 0.763 121.219 120.400 0.092 0.000 2.097 184 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 184 D C 2.292 178.581 176.300 -0.018 0.000 0.989 184 D CA 1.578 55.583 54.000 0.008 0.000 0.827 184 D CB -0.423 40.397 40.800 0.034 0.000 0.966 184 D HN 0.444 nan 8.370 nan 0.000 0.456 185 A N 0.795 123.621 122.820 0.010 0.000 1.883 185 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 185 A C 2.162 179.756 177.584 0.017 0.000 1.186 185 A CA 1.207 53.250 52.037 0.011 0.000 0.624 185 A CB -0.830 18.181 19.000 0.019 0.000 0.822 185 A HN 0.249 nan 8.150 nan 0.000 0.444 186 L N -0.871 120.369 121.223 0.028 0.000 2.042 186 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 186 L C 2.255 179.147 176.870 0.035 0.000 1.076 186 L CA 2.078 56.948 54.840 0.051 0.000 0.749 186 L CB -0.645 41.446 42.059 0.053 0.000 0.893 186 L HN 0.371 nan 8.230 nan 0.000 0.432 187 L N -1.179 120.030 121.223 -0.024 0.000 2.056 187 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 187 L C 2.326 179.166 176.870 -0.049 0.000 1.078 187 L CA 2.279 57.075 54.840 -0.072 0.000 0.749 187 L CB -1.099 40.838 42.059 -0.203 0.000 0.901 187 L HN 0.305 nan 8.230 nan 0.000 0.433 188 T N -0.998 113.528 114.554 -0.047 0.000 2.684 188 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 188 T C 1.989 176.690 174.700 0.002 0.000 1.036 188 T CA 1.798 63.880 62.100 -0.029 0.000 1.148 188 T CB -0.287 68.565 68.868 -0.026 0.000 0.863 188 T HN 0.389 nan 8.240 nan 0.000 0.436 189 S N 0.873 116.587 115.700 0.024 0.000 2.383 189 S HA 0.057 4.526 4.470 -0.003 0.000 0.227 189 S C 2.533 177.176 174.600 0.072 0.000 1.026 189 S CA 0.824 59.049 58.200 0.041 0.000 0.981 189 S CB -0.435 62.794 63.200 0.048 0.000 0.818 189 S HN 0.571 nan 8.310 nan 0.000 0.472 190 A N 1.571 124.462 122.820 0.119 0.000 1.902 190 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 190 A C 1.987 179.635 177.584 0.105 0.000 1.181 190 A CA 1.400 53.555 52.037 0.197 0.000 0.623 190 A CB -0.476 18.643 19.000 0.198 0.000 0.818 190 A HN 0.528 nan 8.150 nan 0.000 0.443 191 E N -0.379 119.848 120.200 0.045 0.000 2.107 191 E HA -0.031 4.318 4.350 -0.003 0.000 0.191 191 E C 2.327 178.938 176.600 0.018 0.000 0.982 191 E CA 0.710 57.121 56.400 0.019 0.000 0.809 191 E CB -0.269 29.424 29.700 -0.012 0.000 0.756 191 E HN 0.604 nan 8.360 nan 0.000 0.459 192 A N 1.667 124.496 122.820 0.016 0.000 1.917 192 A HA -0.208 4.111 4.320 -0.003 0.000 0.219 192 A C 2.396 179.987 177.584 0.012 0.000 1.182 192 A CA 1.875 53.918 52.037 0.010 0.000 0.633 192 A CB -0.664 18.340 19.000 0.007 0.000 0.819 192 A HN 0.305 nan 8.150 nan 0.000 0.448 193 A N -0.714 122.119 122.820 0.022 0.000 1.902 193 A HA 0.024 4.343 4.320 -0.003 0.000 0.217 193 A C 2.243 179.838 177.584 0.018 0.000 1.181 193 A CA 1.731 53.776 52.037 0.014 0.000 0.623 193 A CB -0.921 18.086 19.000 0.013 0.000 0.818 193 A HN 0.391 nan 8.150 nan 0.000 0.443 194 V N -0.504 119.429 119.914 0.032 0.000 2.261 194 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 194 V C 2.753 178.855 176.094 0.013 0.000 1.047 194 V CA 2.552 64.868 62.300 0.026 0.000 1.015 194 V CB -1.270 30.571 31.823 0.029 0.000 0.642 194 V HN 0.593 nan 8.190 nan 0.000 0.446 195 T N 0.204 114.764 114.554 0.010 0.000 2.684 195 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 195 T C 2.009 176.711 174.700 0.003 0.000 1.036 195 T CA 1.877 63.979 62.100 0.004 0.000 1.148 195 T CB -0.445 68.424 68.868 0.002 0.000 0.863 195 T HN 0.587 nan 8.240 nan 0.000 0.436 196 A N 1.078 123.899 122.820 0.002 0.000 1.933 196 A HA 0.162 4.480 4.320 -0.003 0.000 0.218 196 A C 2.580 180.163 177.584 -0.002 0.000 1.175 196 A CA 1.852 53.888 52.037 -0.001 0.000 0.628 196 A CB -0.956 18.041 19.000 -0.004 0.000 0.814 196 A HN 0.522 nan 8.150 nan 0.000 0.444 197 A N -0.327 122.493 122.820 0.001 0.000 1.969 197 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 197 A C 2.071 179.656 177.584 0.002 0.000 1.169 197 A CA 1.359 53.396 52.037 0.000 0.000 0.635 197 A CB -0.498 18.504 19.000 0.003 0.000 0.810 197 A HN 0.495 nan 8.150 nan 0.000 0.445 198 I N -0.176 120.396 120.570 0.003 0.000 2.233 198 I HA -0.200 3.969 4.170 -0.003 0.000 0.243 198 I C 2.150 178.267 176.117 0.001 0.000 1.093 198 I CA 0.946 62.247 61.300 0.002 0.000 1.380 198 I CB -0.382 37.619 38.000 0.003 0.000 1.067 198 I HN 0.244 nan 8.210 nan 0.000 0.413 199 N N 1.325 120.025 118.700 0.000 0.000 2.084 199 N HA -0.138 4.601 4.740 -0.003 0.000 0.190 199 N C 1.895 177.404 175.510 -0.002 0.000 1.030 199 N CA 1.691 54.741 53.050 -0.001 0.000 0.849 199 N CB -0.469 38.017 38.487 -0.001 0.000 1.012 199 N HN 0.329 nan 8.380 nan 0.000 0.423 200 A N 1.467 124.286 122.820 -0.002 0.000 2.076 200 A HA -0.063 4.255 4.320 -0.003 0.000 0.220 200 A C 1.384 178.966 177.584 -0.003 0.000 1.160 200 A CA 0.252 52.287 52.037 -0.003 0.000 0.653 200 A CB -0.678 18.319 19.000 -0.004 0.000 0.801 200 A HN 0.347 nan 8.150 nan 0.000 0.455 201 L N 0.000 121.222 121.223 -0.002 0.000 2.949 201 L HA 0.000 4.338 4.340 -0.003 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