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_D 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 1.520 122.089 120.570 -0.002 0.000 3.383 39 I HA 0.864 5.034 4.170 0.000 0.000 0.322 39 I C -1.098 175.017 176.117 -0.003 0.000 1.296 39 I CA -0.315 60.984 61.300 -0.002 0.000 0.933 39 I CB 1.562 39.561 38.000 -0.002 0.000 1.286 39 I HN 0.776 nan 8.210 nan 0.000 0.464 40 D N 0.345 120.744 120.400 -0.003 0.000 2.795 40 D HA 0.325 4.965 4.640 0.000 0.000 0.206 40 D C -1.261 175.038 176.300 -0.003 0.000 1.278 40 D CA -0.215 53.783 54.000 -0.003 0.000 0.839 40 D CB 1.916 42.714 40.800 -0.003 0.000 1.700 40 D HN 0.360 nan 8.370 nan 0.000 0.549 41 L N 2.900 124.122 121.223 -0.002 0.000 2.600 41 L HA 0.351 4.691 4.340 0.000 0.000 0.213 41 L C 2.495 179.364 176.870 -0.001 0.000 1.045 41 L CA 1.215 56.054 54.840 -0.002 0.000 0.863 41 L CB -1.322 40.737 42.059 -0.001 0.000 1.189 41 L HN 0.601 nan 8.230 nan 0.000 0.484 42 A N -0.464 122.355 122.820 -0.002 0.000 1.877 42 A HA -0.184 4.136 4.320 0.000 0.000 0.216 42 A C 2.243 179.826 177.584 -0.002 0.000 1.186 42 A CA 2.511 54.547 52.037 -0.001 0.000 0.620 42 A CB -0.893 18.106 19.000 -0.001 0.000 0.822 42 A HN 0.392 nan 8.150 nan 0.000 0.443 43 T N 0.411 114.963 114.554 -0.003 0.000 2.746 43 T HA -0.089 4.261 4.350 0.000 0.000 0.267 43 T C 1.778 176.475 174.700 -0.005 0.000 1.039 43 T CA 1.372 63.469 62.100 -0.004 0.000 1.142 43 T CB -0.266 68.599 68.868 -0.005 0.000 0.866 43 T HN 0.281 nan 8.240 nan 0.000 0.444 44 I N 1.736 122.303 120.570 -0.004 0.000 2.226 44 I HA -0.112 4.058 4.170 0.000 0.000 0.245 44 I C 2.625 178.740 176.117 -0.002 0.000 1.100 44 I CA 1.458 62.756 61.300 -0.004 0.000 1.374 44 I CB -1.794 36.204 38.000 -0.003 0.000 1.057 44 I HN 0.244 nan 8.210 nan 0.000 0.413 45 T N 0.732 115.286 114.554 -0.001 0.000 2.708 45 T HA -0.203 4.147 4.350 0.000 0.000 0.266 45 T C 1.997 176.699 174.700 0.002 0.000 1.037 45 T CA 1.393 63.493 62.100 0.001 0.000 1.146 45 T CB -0.111 68.758 68.868 0.001 0.000 0.865 45 T HN 0.275 nan 8.240 nan 0.000 0.435 46 K N 0.969 121.369 120.400 0.001 0.000 2.044 46 K HA -0.201 4.120 4.320 0.000 0.000 0.210 46 K C 2.126 178.727 176.600 0.001 0.000 1.049 46 K CA 1.580 57.868 56.287 0.002 0.000 0.927 46 K CB -0.181 32.319 32.500 -0.001 0.000 0.713 46 K HN 0.156 nan 8.250 nan 0.000 0.443 47 N N 1.055 119.753 118.700 -0.003 0.000 2.094 47 N HA -0.183 4.557 4.740 0.000 0.000 0.191 47 N C 1.911 177.421 175.510 0.001 0.000 1.023 47 N CA 1.478 54.525 53.050 -0.005 0.000 0.857 47 N CB -0.322 38.159 38.487 -0.010 0.000 1.013 47 N HN 0.283 nan 8.380 nan 0.000 0.426 48 I N 0.618 121.190 120.570 0.004 0.000 2.179 48 I HA -0.238 3.932 4.170 0.000 0.000 0.242 48 I C 2.014 178.141 176.117 0.016 0.000 1.088 48 I CA 1.093 62.398 61.300 0.009 0.000 1.357 48 I CB -0.569 37.435 38.000 0.006 0.000 1.051 48 I HN 0.109 nan 8.210 nan 0.000 0.409 49 T N 0.222 114.785 114.554 0.015 0.000 2.684 49 T HA -0.200 4.150 4.350 0.000 0.000 0.267 49 T C 1.526 176.244 174.700 0.031 0.000 1.036 49 T CA 1.745 63.857 62.100 0.019 0.000 1.148 49 T CB -0.366 68.510 68.868 0.014 0.000 0.863 49 T HN 0.306 nan 8.240 nan 0.000 0.436 50 D N 1.330 121.746 120.400 0.027 0.000 2.104 50 D HA -0.052 4.589 4.640 0.000 0.000 0.194 50 D C 2.370 178.708 176.300 0.065 0.000 0.994 50 D CA 1.415 55.438 54.000 0.037 0.000 0.830 50 D CB -0.571 40.236 40.800 0.011 0.000 0.959 50 D HN 0.419 nan 8.370 nan 0.000 0.452 51 A N 0.485 123.333 122.820 0.045 0.000 1.930 51 A HA -0.108 4.213 4.320 0.000 0.000 0.217 51 A C 2.535 180.183 177.584 0.107 0.000 1.175 51 A CA 1.074 53.152 52.037 0.068 0.000 0.627 51 A CB -0.643 18.375 19.000 0.029 0.000 0.815 51 A HN 0.150 nan 8.150 nan 0.000 0.443 52 V N -0.217 119.739 119.914 0.069 0.000 2.358 52 V HA -0.214 3.906 4.120 0.000 0.000 0.246 52 V C 3.060 179.191 176.094 0.062 0.000 1.047 52 V CA 1.805 64.138 62.300 0.056 0.000 1.035 52 V CB -1.149 30.693 31.823 0.032 0.000 0.658 52 V HN 0.613 nan 8.190 nan 0.000 0.452 53 A N -0.376 122.487 122.820 0.072 0.000 1.883 53 A HA -0.281 4.039 4.320 0.000 0.000 0.217 53 A C 2.138 179.775 177.584 0.090 0.000 1.186 53 A CA 2.253 54.330 52.037 0.067 0.000 0.624 53 A CB -0.816 18.226 19.000 0.070 0.000 0.822 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 F N 0.833 120.781 119.950 -0.005 0.000 2.134 54 F HA -0.061 4.467 4.527 0.000 0.000 0.299 54 F C 2.500 178.296 175.800 -0.006 0.000 1.097 54 F CA 1.273 59.270 58.000 -0.005 0.000 1.264 54 F CB -0.269 38.728 39.000 -0.005 0.000 1.001 54 F HN 0.247 nan 8.300 nan 0.000 0.479 55 A N 0.056 122.938 122.820 0.104 0.000 1.972 55 A HA -0.188 4.133 4.320 0.000 0.000 0.219 55 A C 2.224 179.760 177.584 -0.080 0.000 1.169 55 A CA 1.683 53.721 52.037 0.002 0.000 0.635 55 A CB -0.657 18.374 19.000 0.052 0.000 0.810 55 A HN 0.440 nan 8.150 nan 0.000 0.446 56 K N 0.018 120.385 120.400 -0.054 0.000 2.001 56 K HA -0.138 4.182 4.320 0.000 0.000 0.214 56 K C 2.400 178.940 176.600 -0.100 0.000 1.050 56 K CA 1.840 58.093 56.287 -0.056 0.000 0.934 56 K CB -0.252 32.230 32.500 -0.029 0.000 0.718 56 K HN 0.484 nan 8.250 nan 0.000 0.443 57 S N 0.578 116.185 115.700 -0.156 0.000 2.370 57 S HA -0.131 4.339 4.470 0.000 0.000 0.226 57 S C 2.118 176.585 174.600 -0.222 0.000 1.033 57 S CA 1.384 59.469 58.200 -0.191 0.000 1.011 57 S CB -0.293 62.765 63.200 -0.236 0.000 0.852 57 S HN 0.050 nan 8.310 nan 0.000 0.457 58 V N 2.016 121.740 119.914 -0.318 0.000 2.307 58 V HA -0.109 4.011 4.120 0.000 0.000 0.245 58 V C 2.623 178.654 176.094 -0.104 0.000 1.045 58 V CA 1.395 63.544 62.300 -0.251 0.000 1.024 58 V CB -0.523 31.117 31.823 -0.305 0.000 0.651 58 V HN 0.270 nan 8.190 nan 0.000 0.449 59 K N 0.726 121.075 120.400 -0.084 0.000 2.074 59 K HA -0.236 4.085 4.320 0.000 0.000 0.209 59 K C 2.036 178.636 176.600 0.000 0.000 1.048 59 K CA 2.065 58.338 56.287 -0.025 0.000 0.926 59 K CB -0.871 31.609 32.500 -0.033 0.000 0.713 59 K HN 0.753 nan 8.250 nan 0.000 0.444 60 D N -0.135 120.243 120.400 -0.037 0.000 2.117 60 D HA -0.129 4.511 4.640 0.000 0.000 0.197 60 D C 1.756 178.035 176.300 -0.034 0.000 0.987 60 D CA 1.285 55.265 54.000 -0.033 0.000 0.829 60 D CB 0.069 40.842 40.800 -0.045 0.000 0.961 60 D HN -0.008 nan 8.370 nan 0.000 0.460 61 V N 1.313 121.200 119.914 -0.046 0.000 2.295 61 V HA -0.227 3.894 4.120 0.000 0.000 0.246 61 V C 2.672 178.751 176.094 -0.025 0.000 1.049 61 V CA 1.883 64.154 62.300 -0.048 0.000 1.024 61 V CB -1.074 30.712 31.823 -0.061 0.000 0.648 61 V HN 0.434 nan 8.190 nan 0.000 0.447 62 H N 0.285 119.310 119.070 -0.075 0.000 2.319 62 H HA -0.203 4.353 4.556 0.000 0.000 0.297 62 H C 2.421 177.713 175.328 -0.060 0.000 1.097 62 H CA 2.324 58.334 56.048 -0.063 0.000 1.285 62 H CB -0.089 29.642 29.762 -0.052 0.000 1.368 62 H HN 0.408 nan 8.280 nan 0.000 0.495 63 T N 1.628 116.181 114.554 -0.001 0.000 2.652 63 T HA -0.140 4.210 4.350 0.000 0.000 0.267 63 T C 2.438 177.073 174.700 -0.108 0.000 1.039 63 T CA 1.256 63.329 62.100 -0.045 0.000 1.153 63 T CB -0.396 68.469 68.868 -0.004 0.000 0.863 63 T HN 0.239 nan 8.240 nan 0.000 0.428 64 L N 0.659 121.825 121.223 -0.094 0.000 2.043 64 L HA -0.152 4.188 4.340 0.000 0.000 0.212 64 L C 2.610 179.387 176.870 -0.154 0.000 1.075 64 L CA 1.213 55.988 54.840 -0.107 0.000 0.752 64 L CB -0.658 41.346 42.059 -0.092 0.000 0.891 64 L HN 0.191 nan 8.230 nan 0.000 0.432 65 V N -0.674 119.121 119.914 -0.199 0.000 2.323 65 V HA -0.226 3.894 4.120 0.000 0.000 0.244 65 V C 2.555 178.497 176.094 -0.254 0.000 1.041 65 V CA 1.374 63.530 62.300 -0.240 0.000 1.025 65 V CB -0.477 31.201 31.823 -0.242 0.000 0.656 65 V HN 0.363 nan 8.190 nan 0.000 0.451 66 K N 0.782 120.991 120.400 -0.319 0.000 2.160 66 K HA -0.193 4.128 4.320 0.000 0.000 0.206 66 K C 2.430 178.940 176.600 -0.151 0.000 1.047 66 K CA 1.842 57.977 56.287 -0.253 0.000 0.930 66 K CB -0.430 31.909 32.500 -0.268 0.000 0.720 66 K HN 0.629 nan 8.250 nan 0.000 0.450 67 S N 0.640 116.260 115.700 -0.134 0.000 2.442 67 S HA -0.096 4.374 4.470 0.000 0.000 0.236 67 S C 1.844 176.393 174.600 -0.085 0.000 1.007 67 S CA 0.622 58.768 58.200 -0.091 0.000 0.965 67 S CB -0.253 62.901 63.200 -0.076 0.000 0.773 67 S HN 0.159 nan 8.310 nan 0.000 0.504 68 I N 2.887 123.388 120.570 -0.114 0.000 2.454 68 I HA -0.085 4.085 4.170 0.000 0.000 0.254 68 I C 1.568 177.643 176.117 -0.070 0.000 1.156 68 I CA 0.902 62.141 61.300 -0.102 0.000 1.433 68 I CB -1.447 36.453 38.000 -0.165 0.000 1.082 68 I HN 0.296 nan 8.210 nan 0.000 0.432 69 D N 0.847 121.203 120.400 -0.073 0.000 2.178 69 D HA -0.136 4.504 4.640 0.000 0.000 0.202 69 D C 2.017 178.298 176.300 -0.033 0.000 0.974 69 D CA 0.752 54.723 54.000 -0.048 0.000 0.841 69 D CB -0.043 40.727 40.800 -0.049 0.000 0.953 69 D HN 0.351 nan 8.370 nan 0.000 0.478 70 E N 0.688 120.866 120.200 -0.036 0.000 2.072 70 E HA -0.068 4.282 4.350 0.000 0.000 0.191 70 E C 2.518 179.108 176.600 -0.017 0.000 0.985 70 E CA 0.257 56.642 56.400 -0.024 0.000 0.801 70 E CB -0.284 29.401 29.700 -0.025 0.000 0.750 70 E HN 0.362 nan 8.360 nan 0.000 0.452 71 L N 0.652 121.864 121.223 -0.019 0.000 2.046 71 L HA -0.130 4.210 4.340 0.000 0.000 0.208 71 L C 2.576 179.447 176.870 0.002 0.000 1.077 71 L CA 1.119 55.955 54.840 -0.006 0.000 0.747 71 L CB -0.605 41.451 42.059 -0.004 0.000 0.896 71 L HN 0.061 nan 8.230 nan 0.000 0.432 72 A N 0.151 122.971 122.820 -0.001 0.000 1.972 72 A HA -0.196 4.124 4.320 0.000 0.000 0.219 72 A C 2.248 179.835 177.584 0.004 0.000 1.169 72 A CA 1.402 53.443 52.037 0.006 0.000 0.635 72 A CB -0.345 18.658 19.000 0.005 0.000 0.810 72 A HN 0.339 nan 8.150 nan 0.000 0.446 73 K N -0.272 120.127 120.400 -0.001 0.000 2.281 73 K HA -0.070 4.250 4.320 0.000 0.000 0.203 73 K C 1.839 178.441 176.600 0.002 0.000 1.046 73 K CA 1.021 57.308 56.287 -0.000 0.000 0.938 73 K CB -0.241 32.258 32.500 -0.003 0.000 0.737 73 K HN 0.473 nan 8.250 nan 0.000 0.458 74 A N 1.216 124.039 122.820 0.004 0.000 2.178 74 A HA 0.112 4.432 4.320 0.000 0.000 0.211 74 A C 0.898 178.487 177.584 0.008 0.000 1.157 74 A CA -0.227 51.813 52.037 0.005 0.000 0.780 74 A CB -0.173 18.830 19.000 0.005 0.000 0.828 74 A HN 0.115 nan 8.150 nan 0.000 0.476 75 I N 0.804 121.381 120.570 0.011 0.000 2.821 75 I HA 0.100 4.270 4.170 0.000 0.000 0.294 75 I C 1.543 177.665 176.117 0.010 0.000 1.210 75 I CA 1.305 62.613 61.300 0.013 0.000 1.430 75 I CB -0.175 37.834 38.000 0.016 0.000 1.356 75 I HN 0.448 nan 8.210 nan 0.000 0.563 76 G N 4.717 113.523 108.800 0.009 0.000 2.225 76 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 76 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 76 G C 0.072 174.976 174.900 0.005 0.000 1.024 76 G CA -0.079 45.025 45.100 0.007 0.000 0.784 76 G HN 0.586 nan 8.290 nan 0.000 0.507 77 K N 0.014 120.417 120.400 0.006 0.000 2.324 77 K HA 0.491 4.811 4.320 0.000 0.000 0.253 77 K C 0.263 176.865 176.600 0.004 0.000 0.932 77 K CA -0.776 55.513 56.287 0.004 0.000 0.799 77 K CB 2.344 34.846 32.500 0.004 0.000 1.154 77 K HN 0.552 nan 8.250 nan 0.000 0.425 78 K N 1.198 121.600 120.400 0.003 0.000 2.221 78 K HA 0.489 4.810 4.320 0.000 0.000 0.243 78 K C -0.412 176.189 176.600 0.002 0.000 0.968 78 K CA -0.728 55.560 56.287 0.003 0.000 0.846 78 K CB 1.002 33.504 32.500 0.003 0.000 1.141 78 K HN 0.365 nan 8.250 nan 0.000 0.434 79 I N 2.223 122.794 120.570 0.002 0.000 2.452 79 I HA 0.222 4.392 4.170 0.000 0.000 0.287 79 I C 0.543 176.661 176.117 0.001 0.000 1.079 79 I CA 0.325 61.626 61.300 0.002 0.000 1.387 79 I CB 1.057 39.058 38.000 0.002 0.000 1.404 79 I HN 0.838 nan 8.210 nan 0.000 0.522 80 G N 3.456 112.257 108.800 0.001 0.000 2.735 80 G HA2 0.545 4.506 3.960 0.000 0.000 0.301 80 G HA3 0.545 4.506 3.960 0.000 0.000 0.301 80 G C 0.712 175.612 174.900 0.001 0.000 1.279 80 G CA -0.162 44.939 45.100 0.001 0.000 1.019 80 G HN 0.671 nan 8.290 nan 0.000 0.497 81 A N -0.446 122.375 122.820 0.001 0.000 2.084 81 A HA -0.052 4.268 4.320 0.000 0.000 0.221 81 A C 1.475 179.059 177.584 0.001 0.000 1.161 81 A CA 1.429 53.467 52.037 0.001 0.000 0.653 81 A CB -0.217 18.784 19.000 0.001 0.000 0.802 81 A HN 0.515 nan 8.150 nan 0.000 0.457 82 N N -1.055 117.645 118.700 0.001 0.000 2.299 82 N HA 0.362 5.102 4.740 0.000 0.000 0.246 82 N C 0.475 175.985 175.510 0.000 0.000 1.254 82 N CA 0.765 53.815 53.050 0.000 0.000 0.879 82 N CB 1.148 39.635 38.487 0.000 0.000 1.214 82 N HN 0.582 nan 8.380 nan 0.000 0.510 83 G N 0.628 109.428 108.800 0.000 0.000 2.362 83 G HA2 -0.121 3.839 3.960 0.000 0.000 0.517 83 G HA3 -0.121 3.839 3.960 0.000 0.000 0.517 83 G C -0.961 173.940 174.900 0.001 0.000 1.256 83 G CA -1.019 44.081 45.100 0.000 0.000 1.027 83 G HN 0.070 nan 8.290 nan 0.000 0.491 84 L N 0.715 121.938 121.223 0.001 0.000 2.525 84 L HA 0.394 4.734 4.340 0.000 0.000 0.278 84 L C 0.810 177.680 176.870 0.001 0.000 1.218 84 L CA 0.676 55.517 54.840 0.001 0.000 0.878 84 L CB 0.385 42.445 42.059 0.001 0.000 1.127 84 L HN 0.646 nan 8.230 nan 0.000 0.492 85 E N 0.822 121.023 120.200 0.002 0.000 2.393 85 E HA 0.295 4.645 4.350 0.000 0.000 0.273 85 E C -1.047 175.554 176.600 0.002 0.000 0.918 85 E CA -0.777 55.624 56.400 0.002 0.000 0.773 85 E CB 2.241 31.941 29.700 0.002 0.000 1.275 85 E HN 0.441 nan 8.360 nan 0.000 0.451 86 T N 1.531 116.087 114.554 0.002 0.000 2.834 86 T HA 0.148 4.499 4.350 0.000 0.000 0.298 86 T C -0.734 173.967 174.700 0.002 0.000 0.966 86 T CA 0.560 62.662 62.100 0.002 0.000 1.141 86 T CB 0.041 68.911 68.868 0.002 0.000 0.905 86 T HN 0.398 nan 8.240 nan 0.000 0.535 87 D N 2.279 122.681 120.400 0.003 0.000 2.584 87 D HA 0.404 5.044 4.640 0.000 0.000 0.238 87 D C -0.022 176.280 176.300 0.003 0.000 1.302 87 D CA -0.435 53.566 54.000 0.003 0.000 0.884 87 D CB 0.156 40.958 40.800 0.002 0.000 1.456 87 D HN 0.660 nan 8.370 nan 0.000 0.528 88 A N 3.127 125.949 122.820 0.003 0.000 2.586 88 A HA 0.394 4.714 4.320 0.000 0.000 0.231 88 A C 0.637 178.223 177.584 0.003 0.000 1.055 88 A CA 0.775 52.815 52.037 0.003 0.000 0.756 88 A CB 0.131 19.133 19.000 0.003 0.000 0.988 88 A HN 0.737 nan 8.150 nan 0.000 0.509 89 D N -0.431 119.971 120.400 0.004 0.000 3.672 89 D HA -0.183 4.457 4.640 0.000 0.000 0.258 89 D C 0.104 176.406 176.300 0.004 0.000 1.876 89 D CA 1.432 55.435 54.000 0.004 0.000 1.168 89 D CB -0.713 40.089 40.800 0.002 0.000 0.839 89 D HN 0.936 nan 8.370 nan 0.000 1.037 90 K N -0.378 120.023 120.400 0.002 0.000 3.148 90 K HA -0.199 4.121 4.320 0.000 0.000 0.267 90 K C 0.331 176.934 176.600 0.004 0.000 0.996 90 K CA 0.862 57.150 56.287 0.002 0.000 0.737 90 K CB -1.270 31.231 32.500 0.001 0.000 1.308 90 K HN 0.302 nan 8.250 nan 0.000 0.470 91 N N -0.535 118.168 118.700 0.006 0.000 2.373 91 N HA 0.083 4.823 4.740 0.000 0.000 0.181 91 N C 1.734 177.251 175.510 0.012 0.000 1.082 91 N CA 0.765 53.821 53.050 0.011 0.000 0.885 91 N CB 0.197 38.693 38.487 0.014 0.000 0.977 91 N HN 0.427 nan 8.380 nan 0.000 0.462 92 A N 1.889 124.712 122.820 0.005 0.000 1.881 92 A HA -0.248 4.072 4.320 0.000 0.000 0.219 92 A C 2.177 179.766 177.584 0.008 0.000 1.215 92 A CA 1.829 53.866 52.037 0.001 0.000 0.648 92 A CB -0.498 18.496 19.000 -0.010 0.000 0.832 92 A HN 0.184 nan 8.150 nan 0.000 0.455 93 K N -1.095 119.311 120.400 0.009 0.000 2.283 93 K HA -0.006 4.314 4.320 0.000 0.000 0.202 93 K C 1.794 178.412 176.600 0.029 0.000 1.048 93 K CA 0.992 57.288 56.287 0.015 0.000 0.948 93 K CB -0.228 32.279 32.500 0.011 0.000 0.742 93 K HN 0.467 nan 8.250 nan 0.000 0.458 94 L N 0.701 121.941 121.223 0.028 0.000 2.093 94 L HA -0.111 4.230 4.340 0.000 0.000 0.208 94 L C 1.516 178.421 176.870 0.058 0.000 1.085 94 L CA 1.587 56.449 54.840 0.036 0.000 0.755 94 L CB -0.190 41.886 42.059 0.029 0.000 0.904 94 L HN 0.064 nan 8.230 nan 0.000 0.435 95 I N -0.767 119.840 120.570 0.062 0.000 2.394 95 I HA -0.141 4.029 4.170 0.000 0.000 0.251 95 I C 2.444 178.640 176.117 0.131 0.000 1.136 95 I CA 1.028 62.387 61.300 0.098 0.000 1.425 95 I CB -1.884 36.161 38.000 0.075 0.000 1.079 95 I HN 0.231 nan 8.210 nan 0.000 0.425 96 S N 1.510 117.260 115.700 0.084 0.000 2.370 96 S HA -0.115 4.355 4.470 0.000 0.000 0.226 96 S C 2.227 176.920 174.600 0.156 0.000 1.033 96 S CA 1.400 59.659 58.200 0.099 0.000 1.011 96 S CB -0.830 62.394 63.200 0.040 0.000 0.852 96 S HN 0.606 nan 8.310 nan 0.000 0.457 97 G N 1.729 110.591 108.800 0.104 0.000 2.480 97 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 97 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 97 G C 1.631 176.590 174.900 0.099 0.000 1.200 97 G CA 1.109 46.260 45.100 0.085 0.000 0.782 97 G HN 0.594 nan 8.290 nan 0.000 0.554 98 A N 0.044 122.928 122.820 0.108 0.000 1.873 98 A HA -0.172 4.148 4.320 0.000 0.000 0.218 98 A C 2.235 179.909 177.584 0.150 0.000 1.193 98 A CA 2.051 54.144 52.037 0.093 0.000 0.629 98 A CB -0.955 18.114 19.000 0.116 0.000 0.826 98 A HN 0.536 nan 8.150 nan 0.000 0.447 99 Y N 0.724 121.115 120.300 0.151 0.000 2.069 99 Y HA -0.272 4.279 4.550 0.000 0.000 0.278 99 Y C 2.992 178.952 175.900 0.101 0.000 1.175 99 Y CA 2.151 60.360 58.100 0.182 0.000 1.134 99 Y CB -0.570 37.961 38.460 0.119 0.000 0.965 99 Y HN 0.328 nan 8.280 nan 0.000 0.498 100 S N -1.097 114.714 115.700 0.184 0.000 2.370 100 S HA -0.185 4.285 4.470 0.000 0.000 0.226 100 S C 2.029 176.612 174.600 -0.029 0.000 1.033 100 S CA 1.536 59.783 58.200 0.078 0.000 1.011 100 S CB -0.790 62.472 63.200 0.104 0.000 0.852 100 S HN 0.317 nan 8.310 nan 0.000 0.457 101 V N 2.385 122.281 119.914 -0.029 0.000 2.307 101 V HA -0.114 4.006 4.120 0.000 0.000 0.245 101 V C 2.333 178.359 176.094 -0.113 0.000 1.045 101 V CA 1.393 63.654 62.300 -0.065 0.000 1.024 101 V CB -0.538 31.246 31.823 -0.065 0.000 0.651 101 V HN 0.495 nan 8.190 nan 0.000 0.449 102 I N -0.009 120.469 120.570 -0.154 0.000 2.493 102 I HA -0.152 4.018 4.170 0.000 0.000 0.254 102 I C 2.563 178.573 176.117 -0.177 0.000 1.160 102 I CA 1.266 62.453 61.300 -0.188 0.000 1.445 102 I CB -1.398 36.468 38.000 -0.225 0.000 1.086 102 I HN 0.269 nan 8.210 nan 0.000 0.433 103 S N 1.069 116.628 115.700 -0.234 0.000 2.370 103 S HA -0.168 4.302 4.470 0.000 0.000 0.226 103 S C 2.249 176.785 174.600 -0.106 0.000 1.033 103 S CA 1.572 59.651 58.200 -0.201 0.000 1.011 103 S CB -0.175 62.910 63.200 -0.192 0.000 0.852 103 S HN 0.571 nan 8.310 nan 0.000 0.457 104 A N 0.856 123.624 122.820 -0.087 0.000 1.898 104 A HA -0.028 4.292 4.320 0.000 0.000 0.216 104 A C 2.312 179.857 177.584 -0.065 0.000 1.181 104 A CA 1.419 53.419 52.037 -0.061 0.000 0.620 104 A CB -0.927 18.043 19.000 -0.050 0.000 0.819 104 A HN 0.334 nan 8.150 nan 0.000 0.442 105 V N 0.600 120.465 119.914 -0.082 0.000 2.252 105 V HA -0.348 3.772 4.120 0.000 0.000 0.249 105 V C 2.365 178.419 176.094 -0.066 0.000 1.056 105 V CA 2.720 64.972 62.300 -0.081 0.000 1.022 105 V CB -0.894 30.866 31.823 -0.106 0.000 0.641 105 V HN 0.744 nan 8.190 nan 0.000 0.445 106 D N -0.640 119.719 120.400 -0.069 0.000 2.123 106 D HA -0.175 4.466 4.640 0.000 0.000 0.196 106 D C 2.172 178.451 176.300 -0.035 0.000 0.992 106 D CA 1.919 55.890 54.000 -0.048 0.000 0.833 106 D CB -0.128 40.641 40.800 -0.052 0.000 0.954 106 D HN 0.435 nan 8.370 nan 0.000 0.455 107 T N -0.216 114.315 114.554 -0.038 0.000 2.746 107 T HA -0.132 4.219 4.350 0.000 0.000 0.267 107 T C 1.845 176.530 174.700 -0.025 0.000 1.039 107 T CA 1.179 63.263 62.100 -0.026 0.000 1.142 107 T CB -0.167 68.686 68.868 -0.025 0.000 0.866 107 T HN 0.180 nan 8.240 nan 0.000 0.444 108 K N 0.601 120.980 120.400 -0.035 0.000 2.057 108 K HA 0.037 4.357 4.320 0.000 0.000 0.207 108 K C 2.228 178.806 176.600 -0.038 0.000 1.049 108 K CA 0.995 57.259 56.287 -0.039 0.000 0.931 108 K CB -0.321 32.148 32.500 -0.051 0.000 0.714 108 K HN 0.290 nan 8.250 nan 0.000 0.440 109 L N 0.328 121.529 121.223 -0.035 0.000 2.093 109 L HA -0.147 4.193 4.340 0.000 0.000 0.208 109 L C 2.528 179.394 176.870 -0.007 0.000 1.085 109 L CA 0.987 55.812 54.840 -0.025 0.000 0.755 109 L CB -0.543 41.503 42.059 -0.022 0.000 0.904 109 L HN 0.188 nan 8.230 nan 0.000 0.435 110 A N -1.115 121.702 122.820 -0.006 0.000 1.972 110 A HA -0.214 4.107 4.320 0.000 0.000 0.219 110 A C 2.547 180.136 177.584 0.007 0.000 1.169 110 A CA 2.095 54.133 52.037 0.003 0.000 0.635 110 A CB -0.503 18.497 19.000 0.000 0.000 0.810 110 A HN 0.345 nan 8.150 nan 0.000 0.446 111 S N -0.940 114.761 115.700 0.001 0.000 2.362 111 S HA 0.038 4.509 4.470 0.000 0.000 0.221 111 S C 1.897 176.506 174.600 0.016 0.000 1.032 111 S CA 0.797 59.000 58.200 0.005 0.000 0.973 111 S CB -0.370 62.827 63.200 -0.006 0.000 0.849 111 S HN 0.510 nan 8.310 nan 0.000 0.465 112 L N 1.445 122.673 121.223 0.008 0.000 2.012 112 L HA -0.154 4.186 4.340 0.000 0.000 0.210 112 L C 2.426 179.343 176.870 0.078 0.000 1.073 112 L CA 1.787 56.646 54.840 0.032 0.000 0.748 112 L CB -0.691 41.356 42.059 -0.021 0.000 0.891 112 L HN 0.457 nan 8.230 nan 0.000 0.431 113 E N -0.229 120.004 120.200 0.055 0.000 2.208 113 E HA -0.301 4.049 4.350 0.000 0.000 0.202 113 E C 1.861 178.493 176.600 0.054 0.000 1.014 113 E CA 1.483 57.917 56.400 0.057 0.000 0.819 113 E CB -0.012 29.709 29.700 0.035 0.000 0.735 113 E HN 0.489 nan 8.360 nan 0.000 0.469 114 K N 0.436 120.864 120.400 0.046 0.000 2.426 114 K HA 0.060 4.380 4.320 0.000 0.000 0.193 114 K C 0.593 177.219 176.600 0.044 0.000 1.028 114 K CA -0.026 56.283 56.287 0.037 0.000 1.047 114 K CB 0.318 32.834 32.500 0.027 0.000 0.821 114 K HN -0.103 nan 8.250 nan 0.000 0.513 115 K N 2.294 122.735 120.400 0.068 0.000 2.436 115 K HA 0.006 4.326 4.320 0.000 0.000 0.275 115 K C -0.126 176.503 176.600 0.048 0.000 0.999 115 K CA 0.147 56.479 56.287 0.074 0.000 0.980 115 K CB 0.962 33.544 32.500 0.136 0.000 0.919 115 K HN -0.067 nan 8.250 nan 0.000 0.484 116 V N 0.967 120.900 119.914 0.033 0.000 2.649 116 V HA 0.485 4.605 4.120 0.000 0.000 0.292 116 V C 0.878 176.972 176.094 -0.001 0.000 1.055 116 V CA 0.708 63.016 62.300 0.014 0.000 1.023 116 V CB 0.777 32.606 31.823 0.010 0.000 0.992 116 V HN 1.040 nan 8.190 nan 0.000 0.480 117 G N 4.138 112.928 108.800 -0.017 0.000 2.179 117 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 117 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 117 G C 0.011 174.866 174.900 -0.075 0.000 0.977 117 G CA 0.119 45.197 45.100 -0.037 0.000 0.641 117 G HN 0.943 nan 8.290 nan 0.000 0.533 118 I N 2.435 122.953 120.570 -0.086 0.000 2.710 118 I HA 0.201 4.372 4.170 0.000 0.000 0.286 118 I C 1.581 177.624 176.117 -0.122 0.000 1.181 118 I CA 0.217 61.421 61.300 -0.159 0.000 1.430 118 I CB 0.248 38.190 38.000 -0.097 0.000 1.367 118 I HN 0.546 nan 8.210 nan 0.000 0.577 119 S N 4.183 119.791 115.700 -0.154 0.000 2.562 119 S HA 0.047 4.517 4.470 0.000 0.000 0.281 119 S C 0.885 175.444 174.600 -0.069 0.000 1.333 119 S CA -0.593 57.547 58.200 -0.100 0.000 1.052 119 S CB 0.996 64.132 63.200 -0.107 0.000 0.884 119 S HN 0.543 nan 8.310 nan 0.000 0.506 120 D N 1.871 122.246 120.400 -0.042 0.000 2.154 120 D HA -0.199 4.441 4.640 0.000 0.000 0.190 120 D C 1.422 177.710 176.300 -0.020 0.000 1.003 120 D CA 2.094 56.080 54.000 -0.024 0.000 0.849 120 D CB -0.662 40.128 40.800 -0.017 0.000 0.942 120 D HN 0.913 nan 8.370 nan 0.000 0.446 121 D N -0.193 120.192 120.400 -0.026 0.000 2.160 121 D HA -0.186 4.454 4.640 0.000 0.000 0.189 121 D C 2.174 178.468 176.300 -0.010 0.000 1.003 121 D CA 1.210 55.199 54.000 -0.018 0.000 0.846 121 D CB -0.334 40.450 40.800 -0.026 0.000 0.949 121 D HN 0.167 nan 8.370 nan 0.000 0.446 122 L N -0.453 120.749 121.223 -0.036 0.000 2.141 122 L HA -0.106 4.234 4.340 0.000 0.000 0.209 122 L C 2.595 179.495 176.870 0.048 0.000 1.094 122 L CA 0.982 55.815 54.840 -0.012 0.000 0.763 122 L CB -0.283 41.680 42.059 -0.159 0.000 0.908 122 L HN 0.062 nan 8.230 nan 0.000 0.437 123 K N -0.205 120.205 120.400 0.018 0.000 2.057 123 K HA -0.142 4.178 4.320 0.000 0.000 0.207 123 K C 2.076 178.703 176.600 0.044 0.000 1.049 123 K CA 1.305 57.618 56.287 0.043 0.000 0.931 123 K CB -0.383 32.129 32.500 0.020 0.000 0.714 123 K HN 0.384 nan 8.250 nan 0.000 0.440 124 G N 1.720 110.537 108.800 0.028 0.000 2.446 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 124 G C 1.220 176.141 174.900 0.036 0.000 1.168 124 G CA 0.782 45.898 45.100 0.027 0.000 0.771 124 G HN 0.219 nan 8.290 nan 0.000 0.551 125 K N 0.158 120.585 120.400 0.045 0.000 2.103 125 K HA -0.023 4.297 4.320 0.000 0.000 0.207 125 K C 2.436 179.076 176.600 0.066 0.000 1.048 125 K CA 0.857 57.177 56.287 0.055 0.000 0.930 125 K CB -0.303 32.238 32.500 0.067 0.000 0.716 125 K HN 0.376 nan 8.250 nan 0.000 0.444 126 I N 1.321 121.943 120.570 0.087 0.000 2.142 126 I HA -0.275 3.895 4.170 0.000 0.000 0.240 126 I C 2.367 178.513 176.117 0.047 0.000 1.078 126 I CA 1.430 62.777 61.300 0.078 0.000 1.343 126 I CB -0.583 37.481 38.000 0.106 0.000 1.046 126 I HN 0.147 nan 8.210 nan 0.000 0.405 127 T N 0.117 114.697 114.554 0.043 0.000 2.665 127 T HA -0.224 4.126 4.350 0.000 0.000 0.268 127 T C 1.879 176.596 174.700 0.028 0.000 1.035 127 T CA 2.245 64.364 62.100 0.031 0.000 1.151 127 T CB -0.504 68.380 68.868 0.028 0.000 0.862 127 T HN 0.411 nan 8.240 nan 0.000 0.438 128 T N 1.977 116.548 114.554 0.029 0.000 2.699 128 T HA -0.128 4.222 4.350 0.000 0.000 0.268 128 T C 2.162 176.877 174.700 0.024 0.000 1.036 128 T CA 1.422 63.538 62.100 0.026 0.000 1.147 128 T CB -0.655 68.230 68.868 0.027 0.000 0.862 128 T HN 0.242 nan 8.240 nan 0.000 0.446 129 V N 1.483 121.412 119.914 0.024 0.000 2.307 129 V HA -0.127 3.993 4.120 0.000 0.000 0.245 129 V C 2.504 178.604 176.094 0.010 0.000 1.045 129 V CA 1.555 63.864 62.300 0.015 0.000 1.024 129 V CB -0.640 31.189 31.823 0.010 0.000 0.651 129 V HN 0.269 nan 8.190 nan 0.000 0.449 130 K N 1.282 121.689 120.400 0.012 0.000 2.063 130 K HA -0.182 4.138 4.320 0.000 0.000 0.208 130 K C 1.915 178.525 176.600 0.016 0.000 1.048 130 K CA 1.762 58.055 56.287 0.010 0.000 0.928 130 K CB -0.678 31.831 32.500 0.014 0.000 0.713 130 K HN 0.460 nan 8.250 nan 0.000 0.442 131 N N 0.219 118.931 118.700 0.021 0.000 2.120 131 N HA -0.118 4.623 4.740 0.000 0.000 0.188 131 N C 1.643 177.174 175.510 0.034 0.000 1.024 131 N CA 1.478 54.543 53.050 0.026 0.000 0.852 131 N CB -0.408 38.094 38.487 0.024 0.000 1.003 131 N HN 0.324 nan 8.380 nan 0.000 0.424 132 A N 0.972 123.812 122.820 0.033 0.000 1.933 132 A HA -0.154 4.166 4.320 0.000 0.000 0.218 132 A C 2.461 180.084 177.584 0.065 0.000 1.175 132 A CA 2.198 54.262 52.037 0.045 0.000 0.628 132 A CB -0.646 18.372 19.000 0.030 0.000 0.814 132 A HN 0.487 nan 8.150 nan 0.000 0.444 133 S N -1.302 114.421 115.700 0.039 0.000 2.377 133 S HA -0.116 4.354 4.470 0.000 0.000 0.223 133 S C 1.883 176.528 174.600 0.075 0.000 1.030 133 S CA 1.581 59.807 58.200 0.043 0.000 0.970 133 S CB -1.178 62.014 63.200 -0.013 0.000 0.830 133 S HN 0.449 nan 8.310 nan 0.000 0.473 134 T N 2.919 117.500 114.554 0.046 0.000 2.665 134 T HA -0.127 4.223 4.350 0.000 0.000 0.268 134 T C 2.129 176.867 174.700 0.064 0.000 1.035 134 T CA 1.932 64.058 62.100 0.044 0.000 1.151 134 T CB -0.812 68.074 68.868 0.030 0.000 0.862 134 T HN 0.513 nan 8.240 nan 0.000 0.438 135 S N 0.786 116.528 115.700 0.071 0.000 2.359 135 S HA -0.099 4.371 4.470 0.000 0.000 0.224 135 S C 1.634 176.286 174.600 0.087 0.000 1.035 135 S CA 1.230 59.471 58.200 0.069 0.000 1.018 135 S CB -0.566 62.676 63.200 0.071 0.000 0.876 135 S HN 0.527 nan 8.310 nan 0.000 0.448 136 F N 2.251 122.202 119.950 0.003 0.000 2.102 136 F HA -0.094 4.433 4.527 0.000 0.000 0.298 136 F C 1.856 177.681 175.800 0.041 0.000 1.105 136 F CA 1.319 59.326 58.000 0.011 0.000 1.239 136 F CB -0.356 38.636 39.000 -0.012 0.000 0.991 136 F HN 0.094 nan 8.300 nan 0.000 0.474 137 L N -0.669 120.625 121.223 0.119 0.000 2.046 137 L HA -0.233 4.107 4.340 0.000 0.000 0.208 137 L C 2.364 179.286 176.870 0.087 0.000 1.077 137 L CA 1.799 56.698 54.840 0.099 0.000 0.747 137 L CB -1.329 40.750 42.059 0.034 0.000 0.896 137 L HN 0.145 nan 8.230 nan 0.000 0.432 138 T N -0.527 114.047 114.554 0.034 0.000 2.684 138 T HA -0.224 4.126 4.350 0.000 0.000 0.267 138 T C 1.916 176.594 174.700 -0.038 0.000 1.036 138 T CA 1.675 63.783 62.100 0.013 0.000 1.148 138 T CB -0.107 68.769 68.868 0.014 0.000 0.863 138 T HN 0.098 nan 8.240 nan 0.000 0.436 139 K N 1.871 122.215 120.400 -0.094 0.000 2.002 139 K HA 0.099 4.420 4.320 0.000 0.000 0.209 139 K C 2.304 178.795 176.600 -0.180 0.000 1.048 139 K CA 1.592 57.797 56.287 -0.136 0.000 0.930 139 K CB -0.967 31.436 32.500 -0.161 0.000 0.714 139 K HN 0.217 nan 8.250 nan 0.000 0.438 140 A N 1.161 123.805 122.820 -0.293 0.000 1.873 140 A HA -0.251 4.070 4.320 0.000 0.000 0.218 140 A C 2.104 179.603 177.584 -0.143 0.000 1.193 140 A CA 2.285 54.174 52.037 -0.246 0.000 0.629 140 A CB -0.682 18.174 19.000 -0.239 0.000 0.826 140 A HN 0.424 nan 8.150 nan 0.000 0.447 141 K N -0.233 120.116 120.400 -0.084 0.000 2.074 141 K HA -0.174 4.146 4.320 0.000 0.000 0.209 141 K C 2.438 178.990 176.600 -0.080 0.000 1.048 141 K CA 1.718 57.948 56.287 -0.094 0.000 0.926 141 K CB -0.250 32.239 32.500 -0.018 0.000 0.713 141 K HN 0.631 nan 8.250 nan 0.000 0.444 142 S N 0.792 116.453 115.700 -0.066 0.000 2.447 142 S HA -0.066 4.404 4.470 0.000 0.000 0.233 142 S C 1.194 175.758 174.600 -0.060 0.000 1.006 142 S CA 0.944 59.111 58.200 -0.054 0.000 0.957 142 S CB 0.107 63.281 63.200 -0.044 0.000 0.773 142 S HN 0.078 nan 8.310 nan 0.000 0.507 143 K N 1.636 121.990 120.400 -0.078 0.000 2.570 143 K HA 0.181 4.501 4.320 0.000 0.000 0.210 143 K C 1.392 177.948 176.600 -0.074 0.000 1.048 143 K CA 0.338 56.583 56.287 -0.070 0.000 1.167 143 K CB -0.373 32.083 32.500 -0.072 0.000 0.892 143 K HN 0.445 nan 8.250 nan 0.000 0.480 144 T N 1.023 115.528 114.554 -0.081 0.000 2.653 144 T HA -0.238 4.112 4.350 0.000 0.000 0.268 144 T C 1.858 176.521 174.700 -0.062 0.000 1.035 144 T CA 2.018 64.067 62.100 -0.085 0.000 1.154 144 T CB 0.076 68.892 68.868 -0.087 0.000 0.862 144 T HN 0.377 nan 8.240 nan 0.000 0.441 145 A N 0.527 123.318 122.820 -0.049 0.000 2.024 145 A HA -0.088 4.232 4.320 0.000 0.000 0.220 145 A C 2.012 179.576 177.584 -0.034 0.000 1.164 145 A CA 2.274 54.289 52.037 -0.037 0.000 0.643 145 A CB -0.647 18.335 19.000 -0.031 0.000 0.806 145 A HN 0.648 nan 8.150 nan 0.000 0.451 146 D N -0.900 119.478 120.400 -0.037 0.000 2.216 146 D HA 0.094 4.734 4.640 0.000 0.000 0.208 146 D C 1.688 177.970 176.300 -0.030 0.000 0.960 146 D CA 0.651 54.633 54.000 -0.030 0.000 0.861 146 D CB 0.049 40.831 40.800 -0.030 0.000 0.985 146 D HN 0.391 nan 8.370 nan 0.000 0.493 147 L N -0.693 120.504 121.223 -0.042 0.000 2.556 147 L HA 0.317 4.658 4.340 0.000 0.000 0.226 147 L C 1.865 178.708 176.870 -0.044 0.000 1.089 147 L CA 0.425 55.241 54.840 -0.040 0.000 0.864 147 L CB 0.407 42.433 42.059 -0.056 0.000 1.067 147 L HN 0.061 nan 8.230 nan 0.000 0.477 148 G N 0.588 109.357 108.800 -0.052 0.000 3.159 148 G HA2 0.034 3.994 3.960 0.000 0.000 0.232 148 G HA3 0.034 3.994 3.960 0.000 0.000 0.232 148 G C 0.534 175.412 174.900 -0.037 0.000 1.116 148 G CA -0.275 44.793 45.100 -0.053 0.000 0.767 148 G HN 0.289 nan 8.290 nan 0.000 0.547 149 K N 0.354 120.736 120.400 -0.030 0.000 2.276 149 K HA 0.237 4.557 4.320 0.000 0.000 0.259 149 K C 0.094 176.683 176.600 -0.017 0.000 1.001 149 K CA -0.246 56.028 56.287 -0.022 0.000 0.927 149 K CB 1.078 33.567 32.500 -0.019 0.000 0.969 149 K HN -0.261 nan 8.250 nan 0.000 0.490 150 D N 0.180 120.572 120.400 -0.014 0.000 2.271 150 D HA -0.148 4.493 4.640 0.000 0.000 0.207 150 D C -0.389 175.906 176.300 -0.008 0.000 0.983 150 D CA 1.525 55.518 54.000 -0.011 0.000 0.878 150 D CB -0.044 40.751 40.800 -0.009 0.000 0.920 150 D HN 0.633 nan 8.370 nan 0.000 0.479 151 D N -0.446 119.949 120.400 -0.008 0.000 2.429 151 D HA 0.096 4.737 4.640 0.000 0.000 0.255 151 D C -1.212 175.085 176.300 -0.005 0.000 1.257 151 D CA -0.393 53.604 54.000 -0.005 0.000 0.890 151 D CB 0.734 41.531 40.800 -0.004 0.000 1.267 151 D HN -0.318 nan 8.370 nan 0.000 0.521 152 V N 3.628 123.540 119.914 -0.004 0.000 2.405 152 V HA 0.236 4.356 4.120 0.000 0.000 0.264 152 V C 1.010 177.105 176.094 0.001 0.000 1.048 152 V CA -0.453 61.846 62.300 -0.002 0.000 0.966 152 V CB 0.587 32.409 31.823 -0.002 0.000 1.015 152 V HN 0.195 nan 8.190 nan 0.000 0.477 153 K N 3.022 123.422 120.400 0.001 0.000 2.258 153 K HA 0.112 4.432 4.320 0.000 0.000 0.264 153 K C 0.670 177.274 176.600 0.006 0.000 1.007 153 K CA -0.542 55.746 56.287 0.003 0.000 0.941 153 K CB 0.577 33.078 32.500 0.002 0.000 0.966 153 K HN 0.557 nan 8.250 nan 0.000 0.480 154 D N 1.601 122.006 120.400 0.007 0.000 2.154 154 D HA -0.260 4.380 4.640 0.000 0.000 0.190 154 D C 1.756 178.063 176.300 0.011 0.000 1.003 154 D CA 2.064 56.069 54.000 0.010 0.000 0.849 154 D CB -0.356 40.449 40.800 0.008 0.000 0.942 154 D HN 0.670 nan 8.370 nan 0.000 0.446 155 A N 1.161 123.986 122.820 0.009 0.000 1.892 155 A HA -0.233 4.087 4.320 0.000 0.000 0.218 155 A C 1.858 179.449 177.584 0.011 0.000 1.188 155 A CA 2.145 54.187 52.037 0.009 0.000 0.631 155 A CB -0.547 18.457 19.000 0.007 0.000 0.822 155 A HN 0.135 nan 8.150 nan 0.000 0.447 156 D N -0.153 120.252 120.400 0.009 0.000 2.144 156 D HA -0.006 4.634 4.640 0.000 0.000 0.200 156 D C 2.240 178.550 176.300 0.016 0.000 0.978 156 D CA 1.309 55.314 54.000 0.009 0.000 0.833 156 D CB -0.396 40.405 40.800 0.002 0.000 0.961 156 D HN 0.452 nan 8.370 nan 0.000 0.470 157 A N 1.677 124.509 122.820 0.020 0.000 1.902 157 A HA -0.215 4.105 4.320 0.000 0.000 0.217 157 A C 2.071 179.679 177.584 0.041 0.000 1.181 157 A CA 1.366 53.422 52.037 0.031 0.000 0.623 157 A CB -0.390 18.626 19.000 0.027 0.000 0.818 157 A HN 0.136 nan 8.150 nan 0.000 0.443 158 K N -0.470 119.949 120.400 0.032 0.000 2.147 158 K HA -0.117 4.203 4.320 0.000 0.000 0.205 158 K C 2.021 178.647 176.600 0.043 0.000 1.049 158 K CA 1.674 57.982 56.287 0.035 0.000 0.936 158 K CB -0.452 32.063 32.500 0.024 0.000 0.722 158 K HN 0.741 nan 8.250 nan 0.000 0.446 159 T N -1.790 112.786 114.554 0.037 0.000 3.072 159 T HA 0.086 4.437 4.350 0.000 0.000 0.266 159 T C 1.765 176.499 174.700 0.057 0.000 1.127 159 T CA 0.768 62.891 62.100 0.038 0.000 1.107 159 T CB 0.139 69.019 68.868 0.020 0.000 0.910 159 T HN 0.155 nan 8.240 nan 0.000 0.513 160 A N 1.879 124.745 122.820 0.076 0.000 1.920 160 A HA 0.531 4.851 4.320 0.000 0.000 0.209 160 A C 1.965 179.708 177.584 0.265 0.000 1.229 160 A CA 0.629 52.739 52.037 0.122 0.000 0.671 160 A CB -0.040 19.012 19.000 0.088 0.000 0.886 160 A HN 0.769 nan 8.150 nan 0.000 0.461 161 I N -4.233 116.446 120.570 0.181 0.000 4.310 161 I HA 0.379 4.549 4.170 0.000 0.000 0.328 161 I C -0.518 175.637 176.117 0.063 0.000 1.406 161 I CA -0.232 61.161 61.300 0.155 0.000 1.174 161 I CB 0.961 39.046 38.000 0.143 0.000 1.279 161 I HN -0.064 nan 8.210 nan 0.000 0.471 162 D N 2.501 122.936 120.400 0.059 0.000 2.441 162 D HA 0.290 4.930 4.640 0.000 0.000 0.231 162 D C 1.234 177.550 176.300 0.026 0.000 1.073 162 D CA -0.594 53.424 54.000 0.029 0.000 0.850 162 D CB 1.298 42.114 40.800 0.027 0.000 1.062 162 D HN 0.436 nan 8.370 nan 0.000 0.524 163 I N 1.146 121.722 120.570 0.009 0.000 2.700 163 I HA 0.014 4.184 4.170 0.000 0.000 0.261 163 I C 1.280 177.404 176.117 0.011 0.000 1.219 163 I CA 0.791 62.097 61.300 0.009 0.000 1.463 163 I CB 0.089 38.084 38.000 -0.008 0.000 1.092 163 I HN 0.250 nan 8.210 nan 0.000 0.452 164 A N 0.739 123.565 122.820 0.009 0.000 2.379 164 A HA 0.102 4.422 4.320 0.000 0.000 0.236 164 A C 0.433 178.025 177.584 0.012 0.000 1.272 164 A CA -0.202 51.840 52.037 0.009 0.000 0.886 164 A CB -0.676 18.327 19.000 0.006 0.000 0.962 164 A HN 0.524 nan 8.150 nan 0.000 0.504 165 D N 0.682 121.093 120.400 0.017 0.000 2.487 165 D HA 0.085 4.726 4.640 0.000 0.000 0.243 165 D C 1.440 177.749 176.300 0.016 0.000 1.154 165 D CA 1.188 55.199 54.000 0.018 0.000 0.876 165 D CB 0.930 41.746 40.800 0.025 0.000 1.161 165 D HN 0.255 nan 8.370 nan 0.000 0.478 166 T N 0.720 115.282 114.554 0.013 0.000 3.081 166 T HA 0.227 4.578 4.350 0.000 0.000 0.255 166 T C 1.229 175.935 174.700 0.011 0.000 1.113 166 T CA 0.027 62.134 62.100 0.011 0.000 1.082 166 T CB -0.009 68.865 68.868 0.009 0.000 0.939 166 T HN 0.342 nan 8.240 nan 0.000 0.506 167 G N 1.168 109.976 108.800 0.012 0.000 2.508 167 G HA2 0.570 4.530 3.960 0.000 0.000 0.278 167 G HA3 0.570 4.530 3.960 0.000 0.000 0.278 167 G C 0.218 175.126 174.900 0.013 0.000 1.389 167 G CA -0.534 44.572 45.100 0.011 0.000 1.050 167 G HN 0.598 nan 8.290 nan 0.000 0.522 168 A N -0.662 122.164 122.820 0.011 0.000 2.492 168 A HA 0.412 4.732 4.320 0.000 0.000 0.236 168 A C 0.828 178.423 177.584 0.017 0.000 1.078 168 A CA 0.098 52.142 52.037 0.012 0.000 0.773 168 A CB 0.197 19.202 19.000 0.008 0.000 1.023 168 A HN 0.586 nan 8.150 nan 0.000 0.504 169 K N 1.026 121.438 120.400 0.020 0.000 3.010 169 K HA 0.137 4.457 4.320 0.000 0.000 0.211 169 K C -0.957 175.659 176.600 0.027 0.000 1.146 169 K CA -0.023 56.282 56.287 0.030 0.000 1.070 169 K CB 0.335 32.856 32.500 0.036 0.000 0.908 169 K HN 0.710 nan 8.250 nan 0.000 0.463 170 D N 0.566 120.975 120.400 0.014 0.000 2.340 170 D HA -0.002 4.638 4.640 0.000 0.000 0.217 170 D C 0.507 176.799 176.300 -0.013 0.000 1.081 170 D CA -0.151 53.850 54.000 0.002 0.000 0.842 170 D CB 0.335 41.134 40.800 -0.001 0.000 0.934 170 D HN 0.116 nan 8.370 nan 0.000 0.511 171 K N -0.522 119.870 120.400 -0.013 0.000 2.564 171 K HA 0.412 4.732 4.320 0.000 0.000 0.201 171 K C 0.613 177.160 176.600 -0.088 0.000 1.086 171 K CA 0.181 56.441 56.287 -0.045 0.000 1.062 171 K CB 1.763 34.246 32.500 -0.028 0.000 0.849 171 K HN 0.175 nan 8.250 nan 0.000 0.529 172 G N 0.608 109.373 108.800 -0.058 0.000 2.705 172 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 172 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 172 G C 1.087 176.150 174.900 0.272 0.000 1.015 172 G CA 0.075 45.138 45.100 -0.062 0.000 0.743 172 G HN 0.213 nan 8.290 nan 0.000 0.476 173 A N 0.672 123.602 122.820 0.183 0.000 1.883 173 A HA 0.049 4.370 4.320 0.000 0.000 0.217 173 A C 1.991 179.653 177.584 0.130 0.000 1.186 173 A CA 2.636 54.770 52.037 0.161 0.000 0.624 173 A CB -0.466 18.589 19.000 0.091 0.000 0.822 173 A HN 0.511 nan 8.150 nan 0.000 0.444 174 E N 0.147 120.406 120.200 0.098 0.000 2.058 174 E HA -0.194 4.156 4.350 0.000 0.000 0.194 174 E C 1.875 178.534 176.600 0.098 0.000 0.997 174 E CA 1.900 58.345 56.400 0.075 0.000 0.801 174 E CB -0.360 29.371 29.700 0.051 0.000 0.746 174 E HN 0.636 nan 8.360 nan 0.000 0.450 175 E N -0.188 120.100 120.200 0.147 0.000 2.110 175 E HA -0.136 4.214 4.350 0.000 0.000 0.193 175 E C 1.968 178.688 176.600 0.200 0.000 0.988 175 E CA 0.944 57.458 56.400 0.189 0.000 0.804 175 E CB -0.335 29.511 29.700 0.242 0.000 0.745 175 E HN 0.245 nan 8.360 nan 0.000 0.458 176 L N 0.155 121.518 121.223 0.232 0.000 2.156 176 L HA -0.005 4.335 4.340 0.000 0.000 0.208 176 L C 1.809 178.668 176.870 -0.018 0.000 1.095 176 L CA 1.228 56.068 54.840 0.000 0.000 0.770 176 L CB -0.096 41.888 42.059 -0.125 0.000 0.914 176 L HN 0.121 nan 8.230 nan 0.000 0.439 177 I N -0.461 120.125 120.570 0.026 0.000 2.179 177 I HA -0.280 3.890 4.170 0.000 0.000 0.242 177 I C 2.341 178.466 176.117 0.014 0.000 1.088 177 I CA 1.136 62.444 61.300 0.013 0.000 1.357 177 I CB -0.455 37.561 38.000 0.026 0.000 1.051 177 I HN 0.205 nan 8.210 nan 0.000 0.409 178 K N 0.346 120.764 120.400 0.030 0.000 2.057 178 K HA -0.192 4.128 4.320 0.000 0.000 0.207 178 K C 2.127 178.737 176.600 0.017 0.000 1.049 178 K CA 1.276 57.580 56.287 0.028 0.000 0.931 178 K CB -0.724 31.800 32.500 0.041 0.000 0.714 178 K HN 0.207 nan 8.250 nan 0.000 0.440 179 L N 2.424 123.651 121.223 0.007 0.000 2.012 179 L HA -0.166 4.175 4.340 0.000 0.000 0.210 179 L C 1.797 178.649 176.870 -0.030 0.000 1.073 179 L CA 1.755 56.583 54.840 -0.021 0.000 0.748 179 L CB -0.750 41.269 42.059 -0.066 0.000 0.891 179 L HN 0.171 nan 8.230 nan 0.000 0.431 180 N N -0.889 117.786 118.700 -0.042 0.000 2.069 180 N HA -0.189 4.551 4.740 0.000 0.000 0.191 180 N C 1.643 177.165 175.510 0.020 0.000 1.031 180 N CA 2.182 55.212 53.050 -0.032 0.000 0.852 180 N CB -0.320 38.143 38.487 -0.040 0.000 1.018 180 N HN 0.467 nan 8.380 nan 0.000 0.423 181 T N 1.284 115.850 114.554 0.020 0.000 2.746 181 T HA -0.085 4.265 4.350 0.000 0.000 0.267 181 T C 2.015 176.736 174.700 0.035 0.000 1.039 181 T CA 1.387 63.505 62.100 0.030 0.000 1.142 181 T CB -0.293 68.589 68.868 0.023 0.000 0.866 181 T HN 0.348 nan 8.240 nan 0.000 0.444 182 A N 1.062 123.899 122.820 0.029 0.000 1.877 182 A HA -0.023 4.298 4.320 0.000 0.000 0.216 182 A C 2.266 179.874 177.584 0.041 0.000 1.186 182 A CA 1.295 53.350 52.037 0.030 0.000 0.620 182 A CB -0.761 18.253 19.000 0.023 0.000 0.822 182 A HN 0.431 nan 8.150 nan 0.000 0.443 183 I N 0.244 120.844 120.570 0.050 0.000 2.315 183 I HA -0.187 3.983 4.170 0.000 0.000 0.248 183 I C 1.480 177.674 176.117 0.129 0.000 1.117 183 I CA 1.768 63.121 61.300 0.088 0.000 1.404 183 I CB -0.365 37.693 38.000 0.096 0.000 1.071 183 I HN 0.247 nan 8.210 nan 0.000 0.419 184 D N 0.806 121.287 120.400 0.136 0.000 2.123 184 D HA -0.173 4.468 4.640 0.000 0.000 0.196 184 D C 2.265 178.573 176.300 0.014 0.000 0.992 184 D CA 1.643 55.684 54.000 0.067 0.000 0.833 184 D CB -0.345 40.502 40.800 0.077 0.000 0.954 184 D HN 0.479 nan 8.370 nan 0.000 0.455 185 A N 0.486 123.324 122.820 0.029 0.000 1.898 185 A HA -0.126 4.195 4.320 0.000 0.000 0.216 185 A C 2.141 179.742 177.584 0.029 0.000 1.181 185 A CA 1.044 53.094 52.037 0.023 0.000 0.620 185 A CB -0.729 18.287 19.000 0.027 0.000 0.819 185 A HN 0.262 nan 8.150 nan 0.000 0.442 186 L N -0.802 120.446 121.223 0.041 0.000 2.046 186 L HA -0.100 4.240 4.340 0.000 0.000 0.208 186 L C 2.202 179.104 176.870 0.053 0.000 1.077 186 L CA 1.934 56.812 54.840 0.064 0.000 0.747 186 L CB -0.624 41.473 42.059 0.064 0.000 0.896 186 L HN 0.333 nan 8.230 nan 0.000 0.432 187 L N -0.916 120.307 121.223 -0.000 0.000 2.027 187 L HA -0.159 4.181 4.340 0.000 0.000 0.206 187 L C 2.354 179.204 176.870 -0.033 0.000 1.074 187 L CA 2.394 57.204 54.840 -0.050 0.000 0.745 187 L CB -1.133 40.821 42.059 -0.175 0.000 0.898 187 L HN 0.335 nan 8.230 nan 0.000 0.433 188 T N -0.842 113.692 114.554 -0.034 0.000 2.665 188 T HA -0.183 4.168 4.350 0.000 0.000 0.268 188 T C 1.939 176.644 174.700 0.008 0.000 1.035 188 T CA 1.821 63.908 62.100 -0.021 0.000 1.151 188 T CB -0.375 68.483 68.868 -0.016 0.000 0.862 188 T HN 0.429 nan 8.240 nan 0.000 0.438 189 S N 1.366 117.084 115.700 0.030 0.000 2.368 189 S HA 0.028 4.498 4.470 0.000 0.000 0.224 189 S C 2.603 177.245 174.600 0.071 0.000 1.029 189 S CA 0.850 59.076 58.200 0.042 0.000 0.988 189 S CB -0.566 62.665 63.200 0.051 0.000 0.838 189 S HN 0.592 nan 8.310 nan 0.000 0.462 190 A N 1.758 124.656 122.820 0.129 0.000 1.902 190 A HA -0.155 4.166 4.320 0.000 0.000 0.217 190 A C 2.032 179.681 177.584 0.108 0.000 1.181 190 A CA 1.446 53.607 52.037 0.207 0.000 0.623 190 A CB -0.510 18.642 19.000 0.253 0.000 0.818 190 A HN 0.537 nan 8.150 nan 0.000 0.443 191 E N -0.462 119.767 120.200 0.049 0.000 2.152 191 E HA -0.031 4.319 4.350 0.000 0.000 0.192 191 E C 2.277 178.887 176.600 0.016 0.000 0.983 191 E CA 0.714 57.126 56.400 0.020 0.000 0.818 191 E CB -0.233 29.462 29.700 -0.010 0.000 0.758 191 E HN 0.620 nan 8.360 nan 0.000 0.467 192 A N 1.488 124.317 122.820 0.015 0.000 1.930 192 A HA -0.080 4.240 4.320 0.000 0.000 0.217 192 A C 2.363 179.951 177.584 0.006 0.000 1.175 192 A CA 1.534 53.575 52.037 0.007 0.000 0.627 192 A CB -0.447 18.555 19.000 0.003 0.000 0.815 192 A HN 0.280 nan 8.150 nan 0.000 0.443 193 A N -0.586 122.241 122.820 0.012 0.000 1.969 193 A HA 0.068 4.388 4.320 0.000 0.000 0.218 193 A C 2.192 179.781 177.584 0.009 0.000 1.169 193 A CA 1.572 53.609 52.037 0.001 0.000 0.635 193 A CB -0.766 18.224 19.000 -0.017 0.000 0.810 193 A HN 0.338 nan 8.150 nan 0.000 0.445 194 V N -0.525 119.403 119.914 0.024 0.000 2.295 194 V HA -0.235 3.885 4.120 0.000 0.000 0.246 194 V C 2.743 178.843 176.094 0.009 0.000 1.049 194 V CA 2.527 64.840 62.300 0.021 0.000 1.024 194 V CB -1.238 30.601 31.823 0.026 0.000 0.648 194 V HN 0.574 nan 8.190 nan 0.000 0.447 195 T N 0.215 114.773 114.554 0.006 0.000 2.720 195 T HA -0.198 4.152 4.350 0.000 0.000 0.268 195 T C 2.013 176.712 174.700 -0.001 0.000 1.037 195 T CA 1.765 63.866 62.100 0.002 0.000 1.144 195 T CB -0.411 68.457 68.868 -0.000 0.000 0.864 195 T HN 0.580 nan 8.240 nan 0.000 0.444 196 A N 1.102 123.921 122.820 -0.002 0.000 1.933 196 A HA 0.183 4.503 4.320 0.000 0.000 0.218 196 A C 2.583 180.163 177.584 -0.005 0.000 1.175 196 A CA 1.799 53.833 52.037 -0.005 0.000 0.628 196 A CB -0.943 18.052 19.000 -0.009 0.000 0.814 196 A HN 0.513 nan 8.150 nan 0.000 0.444 197 A N -0.305 122.513 122.820 -0.004 0.000 1.968 197 A HA 0.023 4.343 4.320 0.000 0.000 0.217 197 A C 2.069 179.652 177.584 -0.002 0.000 1.169 197 A CA 1.363 53.398 52.037 -0.004 0.000 0.638 197 A CB -0.497 18.502 19.000 -0.002 0.000 0.812 197 A HN 0.488 nan 8.150 nan 0.000 0.446 198 I N -0.249 120.321 120.570 0.000 0.000 2.286 198 I HA -0.183 3.987 4.170 0.000 0.000 0.245 198 I C 2.165 178.281 176.117 -0.001 0.000 1.104 198 I CA 0.805 62.105 61.300 0.000 0.000 1.397 198 I CB -0.346 37.654 38.000 0.001 0.000 1.072 198 I HN 0.260 nan 8.210 nan 0.000 0.417 199 N N 1.288 119.987 118.700 -0.002 0.000 2.106 199 N HA -0.115 4.625 4.740 0.000 0.000 0.188 199 N C 1.940 177.448 175.510 -0.003 0.000 1.029 199 N CA 1.605 54.653 53.050 -0.003 0.000 0.848 199 N CB -0.326 38.158 38.487 -0.003 0.000 1.007 199 N HN 0.310 nan 8.380 nan 0.000 0.423 200 A N 1.862 124.679 122.820 -0.004 0.000 2.084 200 A HA -0.097 4.223 4.320 0.000 0.000 0.221 200 A C 1.462 179.044 177.584 -0.004 0.000 1.161 200 A CA 0.409 52.443 52.037 -0.005 0.000 0.653 200 A CB -0.654 18.342 19.000 -0.007 0.000 0.802 200 A HN 0.326 nan 8.150 nan 0.000 0.457 201 L N 0.000 121.221 121.223 -0.003 0.000 2.949 201 L HA 0.000 4.340 4.340 0.000 0.000 0.249 201 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 201 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502