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_B 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 1.260 121.829 120.570 -0.002 0.000 3.299 39 I HA 0.890 5.061 4.170 0.002 0.000 0.322 39 I C -1.446 174.669 176.117 -0.003 0.000 1.338 39 I CA -0.497 60.802 61.300 -0.002 0.000 0.905 39 I CB 1.736 39.734 38.000 -0.002 0.000 1.277 39 I HN 0.493 nan 8.210 nan 0.000 0.482 40 D N 0.032 120.431 120.400 -0.003 0.000 2.400 40 D HA 0.488 5.129 4.640 0.002 0.000 0.197 40 D C -1.028 175.271 176.300 -0.003 0.000 1.295 40 D CA -0.193 53.806 54.000 -0.003 0.000 0.878 40 D CB 1.428 42.226 40.800 -0.003 0.000 1.659 40 D HN 0.444 nan 8.370 nan 0.000 0.546 41 L N 2.749 123.970 121.223 -0.002 0.000 2.526 41 L HA 0.466 4.807 4.340 0.002 0.000 0.210 41 L C 2.495 179.365 176.870 -0.001 0.000 1.048 41 L CA 1.019 55.858 54.840 -0.002 0.000 0.852 41 L CB -0.517 41.541 42.059 -0.001 0.000 1.128 41 L HN 0.513 nan 8.230 nan 0.000 0.482 42 A N -0.006 122.813 122.820 -0.001 0.000 1.877 42 A HA -0.204 4.117 4.320 0.002 0.000 0.216 42 A C 2.306 179.889 177.584 -0.002 0.000 1.186 42 A CA 2.556 54.592 52.037 -0.001 0.000 0.620 42 A CB -1.173 17.826 19.000 -0.001 0.000 0.822 42 A HN 0.465 nan 8.150 nan 0.000 0.443 43 T N -0.507 114.046 114.554 -0.003 0.000 2.777 43 T HA -0.072 4.279 4.350 0.002 0.000 0.266 43 T C 1.817 176.514 174.700 -0.005 0.000 1.040 43 T CA 1.444 63.542 62.100 -0.004 0.000 1.141 43 T CB -0.451 68.413 68.868 -0.006 0.000 0.868 43 T HN 0.326 nan 8.240 nan 0.000 0.444 44 I N 1.417 121.985 120.570 -0.004 0.000 2.252 44 I HA -0.161 4.010 4.170 0.002 0.000 0.245 44 I C 2.833 178.949 176.117 -0.002 0.000 1.102 44 I CA 1.150 62.448 61.300 -0.004 0.000 1.385 44 I CB -0.560 37.438 38.000 -0.003 0.000 1.064 44 I HN 0.235 nan 8.210 nan 0.000 0.414 45 T N 0.424 114.977 114.554 -0.001 0.000 2.684 45 T HA -0.241 4.111 4.350 0.002 0.000 0.267 45 T C 2.031 176.733 174.700 0.002 0.000 1.036 45 T CA 1.290 63.391 62.100 0.001 0.000 1.148 45 T CB -0.175 68.694 68.868 0.001 0.000 0.863 45 T HN 0.223 nan 8.240 nan 0.000 0.436 46 K N 0.847 121.248 120.400 0.001 0.000 2.063 46 K HA -0.148 4.173 4.320 0.002 0.000 0.208 46 K C 2.057 178.658 176.600 0.002 0.000 1.048 46 K CA 1.331 57.619 56.287 0.002 0.000 0.928 46 K CB -0.245 32.255 32.500 -0.000 0.000 0.713 46 K HN 0.202 nan 8.250 nan 0.000 0.442 47 N N 1.031 119.729 118.700 -0.002 0.000 2.166 47 N HA -0.132 4.609 4.740 0.002 0.000 0.186 47 N C 1.900 177.410 175.510 0.000 0.000 1.019 47 N CA 1.108 54.155 53.050 -0.006 0.000 0.856 47 N CB -0.233 38.247 38.487 -0.011 0.000 0.993 47 N HN 0.275 nan 8.380 nan 0.000 0.426 48 I N 0.408 120.980 120.570 0.004 0.000 2.286 48 I HA -0.193 3.978 4.170 0.002 0.000 0.245 48 I C 1.938 178.065 176.117 0.017 0.000 1.104 48 I CA 0.959 62.264 61.300 0.010 0.000 1.397 48 I CB -0.572 37.432 38.000 0.007 0.000 1.072 48 I HN 0.070 nan 8.210 nan 0.000 0.417 49 T N 0.415 114.978 114.554 0.015 0.000 2.635 49 T HA -0.208 4.143 4.350 0.002 0.000 0.267 49 T C 1.543 176.262 174.700 0.032 0.000 1.040 49 T CA 1.811 63.923 62.100 0.021 0.000 1.156 49 T CB -0.363 68.514 68.868 0.015 0.000 0.863 49 T HN 0.311 nan 8.240 nan 0.000 0.430 50 D N 1.250 121.667 120.400 0.028 0.000 2.104 50 D HA -0.054 4.587 4.640 0.002 0.000 0.194 50 D C 2.364 178.705 176.300 0.068 0.000 0.994 50 D CA 1.410 55.434 54.000 0.039 0.000 0.830 50 D CB -0.512 40.296 40.800 0.012 0.000 0.959 50 D HN 0.425 nan 8.370 nan 0.000 0.452 51 A N 0.521 123.371 122.820 0.048 0.000 1.930 51 A HA -0.092 4.229 4.320 0.002 0.000 0.217 51 A C 2.529 180.183 177.584 0.116 0.000 1.175 51 A CA 0.996 53.076 52.037 0.071 0.000 0.627 51 A CB -0.542 18.476 19.000 0.030 0.000 0.815 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 V N -0.217 119.743 119.914 0.076 0.000 2.379 52 V HA -0.188 3.933 4.120 0.002 0.000 0.245 52 V C 3.035 179.169 176.094 0.068 0.000 1.044 52 V CA 1.719 64.056 62.300 0.062 0.000 1.036 52 V CB -1.185 30.659 31.823 0.035 0.000 0.664 52 V HN 0.593 nan 8.190 nan 0.000 0.453 53 A N -0.290 122.577 122.820 0.078 0.000 1.883 53 A HA -0.256 4.065 4.320 0.002 0.000 0.217 53 A C 2.127 179.765 177.584 0.091 0.000 1.186 53 A CA 2.116 54.195 52.037 0.070 0.000 0.624 53 A CB -0.753 18.290 19.000 0.071 0.000 0.822 53 A HN 0.509 nan 8.150 nan 0.000 0.444 54 F N 0.886 120.834 119.950 -0.003 0.000 2.102 54 F HA -0.073 4.455 4.527 0.001 0.000 0.298 54 F C 2.549 178.346 175.800 -0.004 0.000 1.105 54 F CA 1.304 59.302 58.000 -0.003 0.000 1.239 54 F CB -0.398 38.600 39.000 -0.004 0.000 0.991 54 F HN 0.245 nan 8.300 nan 0.000 0.474 55 A N 0.078 122.969 122.820 0.119 0.000 1.972 55 A HA -0.203 4.118 4.320 0.002 0.000 0.219 55 A C 2.294 179.831 177.584 -0.077 0.000 1.169 55 A CA 1.687 53.732 52.037 0.012 0.000 0.635 55 A CB -0.704 18.335 19.000 0.065 0.000 0.810 55 A HN 0.427 nan 8.150 nan 0.000 0.446 56 K N -0.220 120.148 120.400 -0.054 0.000 2.009 56 K HA -0.123 4.198 4.320 0.002 0.000 0.210 56 K C 2.423 178.962 176.600 -0.103 0.000 1.049 56 K CA 1.686 57.939 56.287 -0.057 0.000 0.929 56 K CB -0.267 32.214 32.500 -0.032 0.000 0.714 56 K HN 0.469 nan 8.250 nan 0.000 0.440 57 S N 0.663 116.266 115.700 -0.162 0.000 2.370 57 S HA -0.122 4.349 4.470 0.002 0.000 0.226 57 S C 2.088 176.548 174.600 -0.234 0.000 1.033 57 S CA 1.245 59.325 58.200 -0.200 0.000 1.011 57 S CB -0.203 62.847 63.200 -0.250 0.000 0.852 57 S HN 0.062 nan 8.310 nan 0.000 0.457 58 V N 1.900 121.610 119.914 -0.340 0.000 2.295 58 V HA -0.153 3.968 4.120 0.002 0.000 0.246 58 V C 2.480 178.513 176.094 -0.102 0.000 1.049 58 V CA 1.723 63.871 62.300 -0.254 0.000 1.024 58 V CB -0.580 31.066 31.823 -0.295 0.000 0.648 58 V HN 0.282 nan 8.190 nan 0.000 0.447 59 K N 0.942 121.293 120.400 -0.081 0.000 2.074 59 K HA -0.240 4.081 4.320 0.002 0.000 0.209 59 K C 1.806 178.409 176.600 0.004 0.000 1.048 59 K CA 2.175 58.451 56.287 -0.019 0.000 0.926 59 K CB -0.855 31.628 32.500 -0.028 0.000 0.713 59 K HN 0.587 nan 8.250 nan 0.000 0.444 60 D N -0.769 119.610 120.400 -0.036 0.000 2.117 60 D HA -0.105 4.536 4.640 0.002 0.000 0.198 60 D C 1.685 177.961 176.300 -0.040 0.000 0.982 60 D CA 1.294 55.273 54.000 -0.036 0.000 0.828 60 D CB 0.065 40.835 40.800 -0.050 0.000 0.967 60 D HN 0.026 nan 8.370 nan 0.000 0.464 61 V N 0.452 120.336 119.914 -0.050 0.000 2.295 61 V HA -0.236 3.885 4.120 0.002 0.000 0.246 61 V C 2.521 178.592 176.094 -0.039 0.000 1.049 61 V CA 1.983 64.250 62.300 -0.055 0.000 1.024 61 V CB -0.889 30.894 31.823 -0.067 0.000 0.648 61 V HN 0.476 nan 8.190 nan 0.000 0.447 62 H N 0.317 119.342 119.070 -0.075 0.000 2.387 62 H HA -0.179 4.378 4.556 0.001 0.000 0.299 62 H C 2.337 177.630 175.328 -0.059 0.000 1.099 62 H CA 2.192 58.203 56.048 -0.062 0.000 1.315 62 H CB -0.029 29.702 29.762 -0.051 0.000 1.380 62 H HN 0.414 nan 8.280 nan 0.000 0.513 63 T N 1.539 116.076 114.554 -0.028 0.000 2.737 63 T HA -0.084 4.267 4.350 0.002 0.000 0.265 63 T C 2.441 177.069 174.700 -0.120 0.000 1.038 63 T CA 0.926 62.992 62.100 -0.057 0.000 1.144 63 T CB -0.253 68.611 68.868 -0.007 0.000 0.866 63 T HN 0.237 nan 8.240 nan 0.000 0.434 64 L N 0.789 121.947 121.223 -0.109 0.000 2.042 64 L HA -0.126 4.215 4.340 0.002 0.000 0.210 64 L C 2.589 179.360 176.870 -0.166 0.000 1.076 64 L CA 1.180 55.950 54.840 -0.118 0.000 0.749 64 L CB -0.610 41.388 42.059 -0.102 0.000 0.893 64 L HN 0.197 nan 8.230 nan 0.000 0.432 65 V N -0.625 119.158 119.914 -0.218 0.000 2.323 65 V HA -0.246 3.875 4.120 0.002 0.000 0.244 65 V C 2.526 178.464 176.094 -0.261 0.000 1.041 65 V CA 1.414 63.562 62.300 -0.254 0.000 1.025 65 V CB -0.532 31.136 31.823 -0.259 0.000 0.656 65 V HN 0.379 nan 8.190 nan 0.000 0.451 66 K N 0.846 121.042 120.400 -0.339 0.000 2.089 66 K HA -0.243 4.078 4.320 0.002 0.000 0.210 66 K C 2.412 178.923 176.600 -0.148 0.000 1.048 66 K CA 1.999 58.133 56.287 -0.256 0.000 0.926 66 K CB -0.426 31.918 32.500 -0.261 0.000 0.714 66 K HN 0.636 nan 8.250 nan 0.000 0.448 67 S N 0.737 116.357 115.700 -0.134 0.000 2.465 67 S HA -0.109 4.362 4.470 0.002 0.000 0.241 67 S C 1.803 176.354 174.600 -0.082 0.000 1.000 67 S CA 0.778 58.925 58.200 -0.089 0.000 0.964 67 S CB -0.325 62.828 63.200 -0.077 0.000 0.763 67 S HN 0.193 nan 8.310 nan 0.000 0.512 68 I N 2.655 123.160 120.570 -0.109 0.000 2.614 68 I HA -0.059 4.112 4.170 0.002 0.000 0.258 68 I C 1.450 177.530 176.117 -0.061 0.000 1.189 68 I CA 0.799 62.043 61.300 -0.093 0.000 1.462 68 I CB -1.352 36.562 38.000 -0.144 0.000 1.092 68 I HN 0.283 nan 8.210 nan 0.000 0.442 69 D N 0.942 121.303 120.400 -0.064 0.000 2.183 69 D HA -0.134 4.507 4.640 0.002 0.000 0.203 69 D C 1.990 178.273 176.300 -0.027 0.000 0.969 69 D CA 0.785 54.761 54.000 -0.040 0.000 0.842 69 D CB 0.023 40.799 40.800 -0.039 0.000 0.957 69 D HN 0.304 nan 8.370 nan 0.000 0.484 70 E N 0.638 120.819 120.200 -0.031 0.000 2.072 70 E HA -0.032 4.319 4.350 0.002 0.000 0.190 70 E C 2.520 179.112 176.600 -0.014 0.000 0.982 70 E CA 0.196 56.584 56.400 -0.020 0.000 0.803 70 E CB -0.341 29.346 29.700 -0.022 0.000 0.755 70 E HN 0.351 nan 8.360 nan 0.000 0.453 71 L N 0.662 121.875 121.223 -0.016 0.000 2.046 71 L HA -0.111 4.230 4.340 0.002 0.000 0.208 71 L C 2.529 179.401 176.870 0.002 0.000 1.077 71 L CA 1.137 55.974 54.840 -0.005 0.000 0.747 71 L CB -0.640 41.417 42.059 -0.002 0.000 0.896 71 L HN 0.047 nan 8.230 nan 0.000 0.432 72 A N 0.430 123.250 122.820 0.000 0.000 1.978 72 A HA -0.215 4.106 4.320 0.002 0.000 0.220 72 A C 2.258 179.845 177.584 0.006 0.000 1.170 72 A CA 1.593 53.634 52.037 0.007 0.000 0.636 72 A CB -0.385 18.618 19.000 0.006 0.000 0.810 72 A HN 0.379 nan 8.150 nan 0.000 0.448 73 K N -0.291 120.109 120.400 0.001 0.000 2.360 73 K HA -0.015 4.306 4.320 0.002 0.000 0.201 73 K C 1.779 178.381 176.600 0.003 0.000 1.046 73 K CA 0.939 57.227 56.287 0.001 0.000 0.945 73 K CB -0.225 32.274 32.500 -0.001 0.000 0.750 73 K HN 0.462 nan 8.250 nan 0.000 0.464 74 A N 1.206 124.028 122.820 0.004 0.000 2.195 74 A HA 0.130 4.451 4.320 0.002 0.000 0.210 74 A C 0.858 178.447 177.584 0.008 0.000 1.165 74 A CA -0.290 51.751 52.037 0.005 0.000 0.806 74 A CB -0.132 18.871 19.000 0.005 0.000 0.847 74 A HN 0.116 nan 8.150 nan 0.000 0.482 75 I N 0.908 121.484 120.570 0.010 0.000 2.906 75 I HA 0.039 4.210 4.170 0.002 0.000 0.301 75 I C 1.542 177.665 176.117 0.009 0.000 1.221 75 I CA 1.474 62.781 61.300 0.012 0.000 1.435 75 I CB -0.083 37.925 38.000 0.014 0.000 1.345 75 I HN 0.488 nan 8.210 nan 0.000 0.558 76 G N 4.880 113.685 108.800 0.008 0.000 2.198 76 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 76 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 76 G C 0.077 174.980 174.900 0.005 0.000 1.025 76 G CA -0.102 45.001 45.100 0.006 0.000 0.769 76 G HN 0.626 nan 8.290 nan 0.000 0.507 77 K N -0.002 120.401 120.400 0.005 0.000 2.316 77 K HA 0.530 4.851 4.320 0.002 0.000 0.251 77 K C 0.106 176.708 176.600 0.004 0.000 0.934 77 K CA -0.935 55.354 56.287 0.004 0.000 0.802 77 K CB 2.426 34.928 32.500 0.004 0.000 1.171 77 K HN 0.379 nan 8.250 nan 0.000 0.426 78 K N 2.134 122.536 120.400 0.003 0.000 2.221 78 K HA 0.422 4.743 4.320 0.002 0.000 0.243 78 K C -0.555 176.047 176.600 0.002 0.000 0.968 78 K CA -0.694 55.595 56.287 0.003 0.000 0.846 78 K CB 1.028 33.529 32.500 0.002 0.000 1.141 78 K HN 0.467 nan 8.250 nan 0.000 0.434 79 I N 2.114 122.685 120.570 0.002 0.000 2.396 79 I HA 0.213 4.384 4.170 0.002 0.000 0.289 79 I C 0.637 176.755 176.117 0.001 0.000 1.056 79 I CA 0.003 61.304 61.300 0.001 0.000 1.365 79 I CB 1.096 39.097 38.000 0.001 0.000 1.407 79 I HN 0.813 nan 8.210 nan 0.000 0.509 80 G N 3.368 112.169 108.800 0.001 0.000 2.932 80 G HA2 0.544 4.505 3.960 0.002 0.000 0.283 80 G HA3 0.544 4.505 3.960 0.002 0.000 0.283 80 G C 0.775 175.676 174.900 0.001 0.000 1.336 80 G CA -0.144 44.957 45.100 0.001 0.000 1.056 80 G HN 0.658 nan 8.290 nan 0.000 0.522 81 A N -0.405 122.416 122.820 0.001 0.000 1.986 81 A HA -0.085 4.237 4.320 0.002 0.000 0.220 81 A C 1.573 179.157 177.584 0.000 0.000 1.171 81 A CA 1.681 53.719 52.037 0.001 0.000 0.640 81 A CB -0.232 18.768 19.000 0.001 0.000 0.811 81 A HN 0.498 nan 8.150 nan 0.000 0.451 82 N N -1.153 117.548 118.700 0.001 0.000 2.238 82 N HA 0.365 5.106 4.740 0.002 0.000 0.235 82 N C 0.513 176.023 175.510 0.000 0.000 1.209 82 N CA 0.848 53.898 53.050 0.000 0.000 0.879 82 N CB 1.159 39.646 38.487 0.001 0.000 1.136 82 N HN 0.618 nan 8.380 nan 0.000 0.517 83 G N 0.543 109.343 108.800 0.001 0.000 2.331 83 G HA2 -0.099 3.862 3.960 0.002 0.000 0.479 83 G HA3 -0.099 3.862 3.960 0.002 0.000 0.479 83 G C -1.158 173.742 174.900 0.001 0.000 1.262 83 G CA -1.021 44.079 45.100 0.001 0.000 1.029 83 G HN 0.064 nan 8.290 nan 0.000 0.487 84 L N 1.342 122.566 121.223 0.001 0.000 2.455 84 L HA 0.419 4.760 4.340 0.002 0.000 0.272 84 L C 0.817 177.688 176.870 0.001 0.000 1.174 84 L CA 0.290 55.131 54.840 0.001 0.000 0.869 84 L CB 0.275 42.335 42.059 0.001 0.000 1.130 84 L HN 0.745 nan 8.230 nan 0.000 0.474 85 E N 1.099 121.300 120.200 0.002 0.000 2.410 85 E HA 0.491 4.842 4.350 0.002 0.000 0.269 85 E C -1.113 175.488 176.600 0.002 0.000 0.937 85 E CA -1.053 55.348 56.400 0.002 0.000 0.793 85 E CB 1.026 30.727 29.700 0.001 0.000 1.314 85 E HN 0.370 nan 8.360 nan 0.000 0.447 86 T N 0.921 115.476 114.554 0.002 0.000 2.851 86 T HA 0.235 4.586 4.350 0.002 0.000 0.298 86 T C -0.589 174.112 174.700 0.002 0.000 0.977 86 T CA -0.228 61.874 62.100 0.002 0.000 1.126 86 T CB 0.190 69.059 68.868 0.002 0.000 0.916 86 T HN 0.449 nan 8.240 nan 0.000 0.529 87 D N 1.652 122.053 120.400 0.003 0.000 2.584 87 D HA 0.324 4.965 4.640 0.002 0.000 0.238 87 D C -0.078 176.223 176.300 0.003 0.000 1.302 87 D CA -0.451 53.550 54.000 0.002 0.000 0.884 87 D CB 0.602 41.403 40.800 0.002 0.000 1.456 87 D HN 0.703 nan 8.370 nan 0.000 0.528 88 A N 2.710 125.532 122.820 0.003 0.000 2.547 88 A HA 0.407 4.728 4.320 0.002 0.000 0.233 88 A C 0.475 178.061 177.584 0.003 0.000 1.067 88 A CA 0.660 52.699 52.037 0.003 0.000 0.763 88 A CB 0.259 19.261 19.000 0.003 0.000 1.007 88 A HN 0.686 nan 8.150 nan 0.000 0.506 89 D N -0.756 119.646 120.400 0.004 0.000 4.259 89 D HA -0.162 4.479 4.640 0.002 0.000 0.290 89 D C -0.037 176.264 176.300 0.003 0.000 2.199 89 D CA 1.312 55.314 54.000 0.003 0.000 1.194 89 D CB -0.693 40.108 40.800 0.002 0.000 1.003 89 D HN 0.933 nan 8.370 nan 0.000 1.204 90 K N -0.505 119.896 120.400 0.002 0.000 3.148 90 K HA -0.199 4.122 4.320 0.002 0.000 0.267 90 K C 0.238 176.840 176.600 0.003 0.000 0.996 90 K CA 0.811 57.099 56.287 0.001 0.000 0.737 90 K CB -1.305 31.195 32.500 0.001 0.000 1.308 90 K HN 0.320 nan 8.250 nan 0.000 0.470 91 N N -0.494 118.208 118.700 0.005 0.000 2.280 91 N HA 0.090 4.831 4.740 0.002 0.000 0.192 91 N C 1.676 177.192 175.510 0.010 0.000 1.109 91 N CA 0.727 53.783 53.050 0.009 0.000 0.855 91 N CB 0.340 38.835 38.487 0.012 0.000 0.974 91 N HN 0.439 nan 8.380 nan 0.000 0.482 92 A N 1.841 124.663 122.820 0.003 0.000 1.884 92 A HA -0.220 4.101 4.320 0.002 0.000 0.219 92 A C 2.191 179.778 177.584 0.004 0.000 1.197 92 A CA 1.701 53.737 52.037 -0.002 0.000 0.637 92 A CB -0.343 18.649 19.000 -0.012 0.000 0.827 92 A HN 0.106 nan 8.150 nan 0.000 0.450 93 K N -0.984 119.419 120.400 0.006 0.000 2.211 93 K HA 0.006 4.327 4.320 0.002 0.000 0.203 93 K C 1.771 178.386 176.600 0.024 0.000 1.050 93 K CA 0.924 57.218 56.287 0.011 0.000 0.945 93 K CB -0.308 32.196 32.500 0.007 0.000 0.732 93 K HN 0.440 nan 8.250 nan 0.000 0.451 94 L N 0.813 122.050 121.223 0.024 0.000 2.027 94 L HA -0.132 4.209 4.340 0.002 0.000 0.206 94 L C 1.536 178.438 176.870 0.053 0.000 1.074 94 L CA 1.629 56.488 54.840 0.032 0.000 0.745 94 L CB -0.346 41.728 42.059 0.026 0.000 0.898 94 L HN 0.080 nan 8.230 nan 0.000 0.433 95 I N -0.885 119.719 120.570 0.056 0.000 2.335 95 I HA -0.220 3.951 4.170 0.002 0.000 0.251 95 I C 2.478 178.669 176.117 0.125 0.000 1.129 95 I CA 1.242 62.598 61.300 0.093 0.000 1.402 95 I CB -2.047 35.996 38.000 0.072 0.000 1.069 95 I HN 0.238 nan 8.210 nan 0.000 0.424 96 S N 1.335 117.080 115.700 0.075 0.000 2.382 96 S HA -0.081 4.390 4.470 0.002 0.000 0.228 96 S C 2.222 176.906 174.600 0.140 0.000 1.027 96 S CA 1.292 59.543 58.200 0.085 0.000 0.991 96 S CB -0.747 62.468 63.200 0.025 0.000 0.823 96 S HN 0.630 nan 8.310 nan 0.000 0.469 97 G N 1.689 110.545 108.800 0.094 0.000 2.514 97 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 97 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 97 G C 1.614 176.568 174.900 0.091 0.000 1.198 97 G CA 1.107 46.253 45.100 0.077 0.000 0.780 97 G HN 0.586 nan 8.290 nan 0.000 0.565 98 A N 0.031 122.913 122.820 0.103 0.000 1.873 98 A HA -0.150 4.171 4.320 0.002 0.000 0.218 98 A C 2.260 179.928 177.584 0.141 0.000 1.193 98 A CA 1.970 54.059 52.037 0.086 0.000 0.629 98 A CB -0.901 18.172 19.000 0.122 0.000 0.826 98 A HN 0.551 nan 8.150 nan 0.000 0.447 99 Y N 0.562 120.944 120.300 0.136 0.000 2.165 99 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 99 Y C 2.955 178.914 175.900 0.098 0.000 1.155 99 Y CA 2.021 60.236 58.100 0.192 0.000 1.164 99 Y CB -0.336 38.212 38.460 0.147 0.000 0.978 99 Y HN 0.339 nan 8.280 nan 0.000 0.513 100 S N -1.020 114.813 115.700 0.223 0.000 2.383 100 S HA -0.178 4.293 4.470 0.002 0.000 0.229 100 S C 2.004 176.604 174.600 0.001 0.000 1.030 100 S CA 1.495 59.762 58.200 0.113 0.000 1.002 100 S CB -0.774 62.491 63.200 0.108 0.000 0.829 100 S HN 0.326 nan 8.310 nan 0.000 0.467 101 V N 2.243 122.147 119.914 -0.017 0.000 2.307 101 V HA -0.087 4.034 4.120 0.002 0.000 0.245 101 V C 2.312 178.336 176.094 -0.116 0.000 1.045 101 V CA 1.344 63.606 62.300 -0.063 0.000 1.024 101 V CB -0.475 31.306 31.823 -0.069 0.000 0.651 101 V HN 0.499 nan 8.190 nan 0.000 0.449 102 I N -0.260 120.210 120.570 -0.168 0.000 2.493 102 I HA -0.143 4.028 4.170 0.002 0.000 0.254 102 I C 2.561 178.567 176.117 -0.185 0.000 1.160 102 I CA 1.248 62.414 61.300 -0.224 0.000 1.445 102 I CB -1.424 36.366 38.000 -0.350 0.000 1.086 102 I HN 0.252 nan 8.210 nan 0.000 0.433 103 S N 0.809 116.386 115.700 -0.204 0.000 2.368 103 S HA -0.120 4.351 4.470 0.002 0.000 0.225 103 S C 2.207 176.751 174.600 -0.092 0.000 1.030 103 S CA 1.476 59.576 58.200 -0.167 0.000 0.999 103 S CB -0.039 63.082 63.200 -0.131 0.000 0.844 103 S HN 0.557 nan 8.310 nan 0.000 0.459 104 A N 0.621 123.395 122.820 -0.078 0.000 1.897 104 A HA 0.021 4.342 4.320 0.002 0.000 0.215 104 A C 2.265 179.810 177.584 -0.065 0.000 1.181 104 A CA 1.204 53.207 52.037 -0.057 0.000 0.620 104 A CB -0.825 18.146 19.000 -0.047 0.000 0.821 104 A HN 0.341 nan 8.150 nan 0.000 0.443 105 V N 0.801 120.664 119.914 -0.085 0.000 2.252 105 V HA -0.347 3.774 4.120 0.002 0.000 0.249 105 V C 2.391 178.443 176.094 -0.070 0.000 1.056 105 V CA 2.708 64.956 62.300 -0.087 0.000 1.022 105 V CB -0.892 30.861 31.823 -0.117 0.000 0.641 105 V HN 0.750 nan 8.190 nan 0.000 0.445 106 D N -0.463 119.893 120.400 -0.073 0.000 2.116 106 D HA -0.194 4.447 4.640 0.002 0.000 0.193 106 D C 2.151 178.428 176.300 -0.037 0.000 0.998 106 D CA 2.133 56.101 54.000 -0.053 0.000 0.836 106 D CB -0.181 40.583 40.800 -0.059 0.000 0.951 106 D HN 0.420 nan 8.370 nan 0.000 0.449 107 T N -0.384 114.147 114.554 -0.038 0.000 2.821 107 T HA -0.085 4.266 4.350 0.002 0.000 0.267 107 T C 1.822 176.507 174.700 -0.026 0.000 1.046 107 T CA 1.050 63.135 62.100 -0.026 0.000 1.139 107 T CB -0.109 68.746 68.868 -0.023 0.000 0.871 107 T HN 0.194 nan 8.240 nan 0.000 0.454 108 K N 0.700 121.078 120.400 -0.036 0.000 2.057 108 K HA 0.022 4.343 4.320 0.002 0.000 0.207 108 K C 2.193 178.770 176.600 -0.038 0.000 1.049 108 K CA 1.058 57.321 56.287 -0.040 0.000 0.931 108 K CB -0.333 32.136 32.500 -0.052 0.000 0.714 108 K HN 0.272 nan 8.250 nan 0.000 0.440 109 L N 0.589 121.789 121.223 -0.037 0.000 2.056 109 L HA -0.162 4.179 4.340 0.002 0.000 0.207 109 L C 2.583 179.448 176.870 -0.008 0.000 1.078 109 L CA 1.112 55.937 54.840 -0.026 0.000 0.749 109 L CB -0.624 41.422 42.059 -0.023 0.000 0.901 109 L HN 0.187 nan 8.230 nan 0.000 0.433 110 A N -0.377 122.438 122.820 -0.008 0.000 1.948 110 A HA -0.302 4.019 4.320 0.002 0.000 0.220 110 A C 2.572 180.159 177.584 0.005 0.000 1.177 110 A CA 2.446 54.483 52.037 0.000 0.000 0.636 110 A CB -0.775 18.224 19.000 -0.002 0.000 0.815 110 A HN 0.471 nan 8.150 nan 0.000 0.449 111 S N -1.029 114.671 115.700 -0.001 0.000 2.395 111 S HA 0.016 4.487 4.470 0.002 0.000 0.225 111 S C 1.983 176.591 174.600 0.014 0.000 1.027 111 S CA 0.914 59.117 58.200 0.004 0.000 0.965 111 S CB -0.427 62.771 63.200 -0.004 0.000 0.812 111 S HN 0.456 nan 8.310 nan 0.000 0.482 112 L N 1.308 122.536 121.223 0.007 0.000 2.012 112 L HA -0.127 4.214 4.340 0.002 0.000 0.210 112 L C 2.771 179.685 176.870 0.073 0.000 1.073 112 L CA 2.264 57.123 54.840 0.031 0.000 0.748 112 L CB -0.769 41.279 42.059 -0.018 0.000 0.891 112 L HN 0.522 nan 8.230 nan 0.000 0.431 113 E N -0.110 120.121 120.200 0.052 0.000 2.284 113 E HA -0.269 4.082 4.350 0.002 0.000 0.200 113 E C 1.948 178.578 176.600 0.050 0.000 1.008 113 E CA 1.337 57.769 56.400 0.053 0.000 0.829 113 E CB 0.175 29.895 29.700 0.033 0.000 0.744 113 E HN 0.316 nan 8.360 nan 0.000 0.491 114 K N 0.026 120.453 120.400 0.045 0.000 2.356 114 K HA 0.025 4.346 4.320 0.002 0.000 0.195 114 K C 0.323 176.949 176.600 0.043 0.000 1.037 114 K CA -0.014 56.294 56.287 0.036 0.000 1.014 114 K CB 0.299 32.815 32.500 0.026 0.000 0.815 114 K HN -0.117 nan 8.250 nan 0.000 0.507 115 K N 1.467 121.906 120.400 0.066 0.000 2.436 115 K HA 0.024 4.345 4.320 0.002 0.000 0.275 115 K C -0.504 176.127 176.600 0.051 0.000 0.999 115 K CA 0.037 56.367 56.287 0.072 0.000 0.980 115 K CB 0.935 33.510 32.500 0.125 0.000 0.919 115 K HN -0.193 nan 8.250 nan 0.000 0.484 116 V N 3.498 123.434 119.914 0.036 0.000 2.607 116 V HA 0.471 4.592 4.120 0.002 0.000 0.289 116 V C 0.965 177.060 176.094 0.003 0.000 1.053 116 V CA 1.158 63.468 62.300 0.016 0.000 0.996 116 V CB 0.747 32.577 31.823 0.012 0.000 0.995 116 V HN 0.984 nan 8.190 nan 0.000 0.476 117 G N 5.183 113.975 108.800 -0.013 0.000 2.159 117 G HA2 -0.226 3.735 3.960 0.002 0.000 0.256 117 G HA3 -0.226 3.735 3.960 0.002 0.000 0.256 117 G C 0.108 174.967 174.900 -0.069 0.000 0.977 117 G CA 0.295 45.375 45.100 -0.033 0.000 0.652 117 G HN 0.807 nan 8.290 nan 0.000 0.531 118 I N 2.239 122.762 120.570 -0.078 0.000 2.696 118 I HA 0.307 4.478 4.170 0.002 0.000 0.284 118 I C 1.458 177.505 176.117 -0.116 0.000 1.129 118 I CA 0.265 61.474 61.300 -0.152 0.000 1.410 118 I CB 1.048 38.973 38.000 -0.124 0.000 1.399 118 I HN 0.370 nan 8.210 nan 0.000 0.579 119 S N 3.441 119.053 115.700 -0.147 0.000 2.564 119 S HA 0.067 4.538 4.470 0.002 0.000 0.278 119 S C 0.678 175.239 174.600 -0.065 0.000 1.333 119 S CA -0.822 57.321 58.200 -0.095 0.000 1.048 119 S CB 1.088 64.228 63.200 -0.101 0.000 0.900 119 S HN 0.566 nan 8.310 nan 0.000 0.505 120 D N 1.849 122.225 120.400 -0.040 0.000 2.133 120 D HA -0.221 4.420 4.640 0.002 0.000 0.192 120 D C 1.410 177.699 176.300 -0.018 0.000 1.001 120 D CA 2.043 56.030 54.000 -0.023 0.000 0.844 120 D CB -0.655 40.135 40.800 -0.016 0.000 0.944 120 D HN 0.908 nan 8.370 nan 0.000 0.447 121 D N 0.218 120.604 120.400 -0.024 0.000 2.177 121 D HA -0.195 4.447 4.640 0.002 0.000 0.189 121 D C 2.209 178.504 176.300 -0.010 0.000 1.002 121 D CA 1.312 55.302 54.000 -0.018 0.000 0.845 121 D CB -0.267 40.516 40.800 -0.027 0.000 0.960 121 D HN 0.136 nan 8.370 nan 0.000 0.447 122 L N -0.356 120.847 121.223 -0.033 0.000 2.141 122 L HA -0.097 4.244 4.340 0.002 0.000 0.209 122 L C 2.585 179.486 176.870 0.051 0.000 1.094 122 L CA 0.869 55.705 54.840 -0.008 0.000 0.763 122 L CB -0.351 41.624 42.059 -0.139 0.000 0.908 122 L HN 0.107 nan 8.230 nan 0.000 0.437 123 K N 0.010 120.422 120.400 0.021 0.000 2.057 123 K HA -0.140 4.181 4.320 0.002 0.000 0.207 123 K C 2.121 178.747 176.600 0.044 0.000 1.049 123 K CA 1.401 57.714 56.287 0.044 0.000 0.931 123 K CB -0.483 32.029 32.500 0.021 0.000 0.714 123 K HN 0.398 nan 8.250 nan 0.000 0.440 124 G N 2.314 111.131 108.800 0.029 0.000 2.446 124 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 124 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 124 G C 1.429 176.351 174.900 0.036 0.000 1.168 124 G CA 0.692 45.808 45.100 0.027 0.000 0.771 124 G HN 0.158 nan 8.290 nan 0.000 0.551 125 K N 0.157 120.584 120.400 0.045 0.000 2.152 125 K HA 0.005 4.326 4.320 0.002 0.000 0.206 125 K C 2.431 179.069 176.600 0.063 0.000 1.048 125 K CA 0.664 56.984 56.287 0.054 0.000 0.933 125 K CB -0.323 32.217 32.500 0.066 0.000 0.721 125 K HN 0.404 nan 8.250 nan 0.000 0.447 126 I N 1.032 121.651 120.570 0.082 0.000 2.202 126 I HA -0.247 3.924 4.170 0.002 0.000 0.242 126 I C 2.158 178.302 176.117 0.045 0.000 1.091 126 I CA 1.319 62.664 61.300 0.075 0.000 1.368 126 I CB -0.416 37.648 38.000 0.107 0.000 1.058 126 I HN 0.128 nan 8.210 nan 0.000 0.410 127 T N -0.297 114.281 114.554 0.041 0.000 2.684 127 T HA -0.196 4.155 4.350 0.002 0.000 0.267 127 T C 1.890 176.605 174.700 0.026 0.000 1.036 127 T CA 2.054 64.171 62.100 0.030 0.000 1.148 127 T CB -0.558 68.326 68.868 0.026 0.000 0.863 127 T HN 0.344 nan 8.240 nan 0.000 0.436 128 T N 2.014 116.584 114.554 0.028 0.000 2.699 128 T HA -0.123 4.228 4.350 0.002 0.000 0.268 128 T C 2.173 176.886 174.700 0.023 0.000 1.036 128 T CA 1.228 63.343 62.100 0.025 0.000 1.147 128 T CB -0.613 68.271 68.868 0.026 0.000 0.862 128 T HN 0.193 nan 8.240 nan 0.000 0.446 129 V N 1.438 121.366 119.914 0.023 0.000 2.270 129 V HA -0.153 3.968 4.120 0.002 0.000 0.245 129 V C 2.465 178.564 176.094 0.007 0.000 1.043 129 V CA 1.815 64.123 62.300 0.013 0.000 1.014 129 V CB -0.593 31.235 31.823 0.008 0.000 0.645 129 V HN 0.337 nan 8.190 nan 0.000 0.447 130 K N 1.145 121.550 120.400 0.009 0.000 2.063 130 K HA -0.210 4.111 4.320 0.002 0.000 0.208 130 K C 1.848 178.455 176.600 0.012 0.000 1.048 130 K CA 2.004 58.294 56.287 0.006 0.000 0.928 130 K CB -0.537 31.969 32.500 0.009 0.000 0.713 130 K HN 0.441 nan 8.250 nan 0.000 0.442 131 N N 0.391 119.101 118.700 0.018 0.000 2.069 131 N HA -0.146 4.595 4.740 0.002 0.000 0.191 131 N C 1.620 177.147 175.510 0.030 0.000 1.031 131 N CA 1.697 54.760 53.050 0.022 0.000 0.852 131 N CB -0.696 37.804 38.487 0.021 0.000 1.018 131 N HN 0.374 nan 8.380 nan 0.000 0.423 132 A N 0.445 123.282 122.820 0.029 0.000 1.902 132 A HA -0.156 4.165 4.320 0.002 0.000 0.217 132 A C 2.432 180.051 177.584 0.058 0.000 1.181 132 A CA 2.163 54.225 52.037 0.041 0.000 0.623 132 A CB -0.933 18.084 19.000 0.028 0.000 0.818 132 A HN 0.461 nan 8.150 nan 0.000 0.443 133 S N -0.749 114.970 115.700 0.030 0.000 2.345 133 S HA -0.164 4.307 4.470 0.002 0.000 0.220 133 S C 1.942 176.581 174.600 0.066 0.000 1.031 133 S CA 2.146 60.362 58.200 0.027 0.000 0.996 133 S CB -1.259 61.927 63.200 -0.023 0.000 0.882 133 S HN 0.473 nan 8.310 nan 0.000 0.445 134 T N 1.793 116.370 114.554 0.038 0.000 2.720 134 T HA -0.108 4.243 4.350 0.002 0.000 0.268 134 T C 2.099 176.830 174.700 0.052 0.000 1.037 134 T CA 1.623 63.744 62.100 0.035 0.000 1.144 134 T CB -0.929 67.952 68.868 0.022 0.000 0.864 134 T HN 0.528 nan 8.240 nan 0.000 0.444 135 S N 0.364 116.101 115.700 0.060 0.000 2.365 135 S HA -0.151 4.320 4.470 0.002 0.000 0.225 135 S C 1.691 176.330 174.600 0.065 0.000 1.039 135 S CA 1.522 59.756 58.200 0.057 0.000 1.033 135 S CB -0.574 62.662 63.200 0.061 0.000 0.887 135 S HN 0.527 nan 8.310 nan 0.000 0.447 136 F N 1.832 121.776 119.950 -0.011 0.000 2.069 136 F HA -0.083 4.445 4.527 0.001 0.000 0.298 136 F C 1.840 177.649 175.800 0.015 0.000 1.113 136 F CA 1.656 59.652 58.000 -0.005 0.000 1.214 136 F CB -0.428 38.555 39.000 -0.029 0.000 0.978 136 F HN 0.186 nan 8.300 nan 0.000 0.474 137 L N -0.307 120.958 121.223 0.071 0.000 2.042 137 L HA -0.246 4.096 4.340 0.002 0.000 0.210 137 L C 2.389 179.298 176.870 0.064 0.000 1.076 137 L CA 1.871 56.719 54.840 0.013 0.000 0.749 137 L CB -1.310 40.709 42.059 -0.067 0.000 0.893 137 L HN 0.171 nan 8.230 nan 0.000 0.432 138 T N -0.730 113.835 114.554 0.018 0.000 2.746 138 T HA -0.224 4.127 4.350 0.002 0.000 0.267 138 T C 1.919 176.598 174.700 -0.034 0.000 1.039 138 T CA 1.591 63.698 62.100 0.011 0.000 1.142 138 T CB -0.126 68.747 68.868 0.008 0.000 0.866 138 T HN 0.091 nan 8.240 nan 0.000 0.444 139 K N 1.876 122.219 120.400 -0.095 0.000 2.026 139 K HA 0.079 4.401 4.320 0.002 0.000 0.208 139 K C 2.302 178.807 176.600 -0.159 0.000 1.048 139 K CA 1.556 57.766 56.287 -0.129 0.000 0.929 139 K CB -0.914 31.492 32.500 -0.157 0.000 0.713 139 K HN 0.236 nan 8.250 nan 0.000 0.439 140 A N 0.982 123.650 122.820 -0.254 0.000 1.865 140 A HA -0.224 4.097 4.320 0.002 0.000 0.217 140 A C 2.079 179.602 177.584 -0.103 0.000 1.191 140 A CA 2.148 54.069 52.037 -0.194 0.000 0.623 140 A CB -0.614 18.295 19.000 -0.152 0.000 0.826 140 A HN 0.403 nan 8.150 nan 0.000 0.444 141 K N 0.034 120.414 120.400 -0.034 0.000 2.074 141 K HA -0.166 4.155 4.320 0.002 0.000 0.209 141 K C 2.375 178.937 176.600 -0.062 0.000 1.048 141 K CA 1.761 58.012 56.287 -0.060 0.000 0.926 141 K CB -0.225 32.283 32.500 0.013 0.000 0.713 141 K HN 0.680 nan 8.250 nan 0.000 0.444 142 S N 0.503 116.172 115.700 -0.051 0.000 2.481 142 S HA -0.019 4.452 4.470 0.002 0.000 0.231 142 S C 1.168 175.737 174.600 -0.051 0.000 0.996 142 S CA 0.721 58.895 58.200 -0.044 0.000 0.942 142 S CB 0.141 63.319 63.200 -0.036 0.000 0.768 142 S HN 0.055 nan 8.310 nan 0.000 0.520 143 K N 1.694 122.055 120.400 -0.066 0.000 2.570 143 K HA 0.212 4.533 4.320 0.002 0.000 0.210 143 K C 1.397 177.958 176.600 -0.065 0.000 1.048 143 K CA 0.307 56.558 56.287 -0.060 0.000 1.167 143 K CB -0.447 32.016 32.500 -0.062 0.000 0.892 143 K HN 0.443 nan 8.250 nan 0.000 0.480 144 T N 1.114 115.624 114.554 -0.073 0.000 2.653 144 T HA -0.242 4.109 4.350 0.002 0.000 0.268 144 T C 1.861 176.526 174.700 -0.059 0.000 1.035 144 T CA 2.044 64.096 62.100 -0.080 0.000 1.154 144 T CB 0.070 68.889 68.868 -0.081 0.000 0.862 144 T HN 0.379 nan 8.240 nan 0.000 0.441 145 A N 1.003 123.795 122.820 -0.046 0.000 1.978 145 A HA -0.121 4.200 4.320 0.002 0.000 0.220 145 A C 2.175 179.740 177.584 -0.031 0.000 1.170 145 A CA 2.121 54.137 52.037 -0.035 0.000 0.636 145 A CB -0.557 18.425 19.000 -0.028 0.000 0.810 145 A HN 0.637 nan 8.150 nan 0.000 0.448 146 D N -0.721 119.659 120.400 -0.033 0.000 2.240 146 D HA 0.080 4.722 4.640 0.002 0.000 0.206 146 D C 1.659 177.942 176.300 -0.028 0.000 0.963 146 D CA 0.798 54.782 54.000 -0.027 0.000 0.863 146 D CB 0.044 40.829 40.800 -0.025 0.000 0.973 146 D HN 0.477 nan 8.370 nan 0.000 0.501 147 L N -0.446 120.754 121.223 -0.039 0.000 2.590 147 L HA 0.290 4.632 4.340 0.002 0.000 0.227 147 L C 1.972 178.816 176.870 -0.043 0.000 1.099 147 L CA 0.272 55.090 54.840 -0.037 0.000 0.872 147 L CB 0.539 42.572 42.059 -0.045 0.000 1.088 147 L HN -0.054 nan 8.230 nan 0.000 0.479 148 G N 0.469 109.238 108.800 -0.051 0.000 3.192 148 G HA2 0.054 4.016 3.960 0.002 0.000 0.239 148 G HA3 0.054 4.016 3.960 0.002 0.000 0.239 148 G C 0.527 175.405 174.900 -0.038 0.000 1.084 148 G CA -0.273 44.794 45.100 -0.054 0.000 0.784 148 G HN 0.286 nan 8.290 nan 0.000 0.540 149 K N 0.165 120.547 120.400 -0.030 0.000 2.180 149 K HA 0.234 4.555 4.320 0.002 0.000 0.251 149 K C 0.207 176.796 176.600 -0.018 0.000 1.014 149 K CA -0.330 55.944 56.287 -0.023 0.000 0.913 149 K CB 1.091 33.580 32.500 -0.019 0.000 1.008 149 K HN -0.251 nan 8.250 nan 0.000 0.490 150 D N 0.080 120.471 120.400 -0.015 0.000 2.239 150 D HA -0.159 4.482 4.640 0.002 0.000 0.202 150 D C -0.408 175.887 176.300 -0.009 0.000 0.993 150 D CA 1.512 55.506 54.000 -0.011 0.000 0.874 150 D CB 0.026 40.820 40.800 -0.010 0.000 0.922 150 D HN 0.629 nan 8.370 nan 0.000 0.464 151 D N -0.295 120.100 120.400 -0.008 0.000 2.381 151 D HA 0.082 4.723 4.640 0.002 0.000 0.245 151 D C -1.187 175.109 176.300 -0.005 0.000 1.297 151 D CA -0.407 53.589 54.000 -0.006 0.000 0.931 151 D CB 0.726 41.523 40.800 -0.004 0.000 1.334 151 D HN -0.321 nan 8.370 nan 0.000 0.535 152 V N 4.528 124.439 119.914 -0.004 0.000 2.405 152 V HA 0.148 4.269 4.120 0.002 0.000 0.264 152 V C 1.053 177.148 176.094 0.001 0.000 1.048 152 V CA -0.227 62.072 62.300 -0.003 0.000 0.966 152 V CB 0.686 32.508 31.823 -0.002 0.000 1.015 152 V HN 0.242 nan 8.190 nan 0.000 0.477 153 K N 3.377 123.777 120.400 0.001 0.000 2.319 153 K HA 0.067 4.388 4.320 0.002 0.000 0.265 153 K C 0.716 177.319 176.600 0.005 0.000 1.000 153 K CA -0.461 55.828 56.287 0.002 0.000 0.943 153 K CB 0.591 33.092 32.500 0.001 0.000 0.950 153 K HN 0.567 nan 8.250 nan 0.000 0.485 154 D N 1.693 122.097 120.400 0.006 0.000 2.154 154 D HA -0.255 4.386 4.640 0.002 0.000 0.190 154 D C 1.739 178.045 176.300 0.010 0.000 1.003 154 D CA 2.095 56.100 54.000 0.009 0.000 0.849 154 D CB -0.273 40.531 40.800 0.007 0.000 0.942 154 D HN 0.672 nan 8.370 nan 0.000 0.446 155 A N 1.059 123.884 122.820 0.008 0.000 1.892 155 A HA -0.233 4.088 4.320 0.002 0.000 0.218 155 A C 1.823 179.414 177.584 0.010 0.000 1.188 155 A CA 2.156 54.199 52.037 0.009 0.000 0.631 155 A CB -0.535 18.468 19.000 0.006 0.000 0.822 155 A HN 0.150 nan 8.150 nan 0.000 0.447 156 D N -0.105 120.300 120.400 0.008 0.000 2.149 156 D HA 0.010 4.652 4.640 0.002 0.000 0.201 156 D C 2.221 178.530 176.300 0.015 0.000 0.972 156 D CA 1.319 55.324 54.000 0.008 0.000 0.835 156 D CB -0.446 40.355 40.800 0.002 0.000 0.966 156 D HN 0.453 nan 8.370 nan 0.000 0.476 157 A N 1.602 124.433 122.820 0.018 0.000 1.902 157 A HA -0.209 4.112 4.320 0.002 0.000 0.217 157 A C 2.084 179.691 177.584 0.037 0.000 1.181 157 A CA 1.341 53.395 52.037 0.028 0.000 0.623 157 A CB -0.387 18.628 19.000 0.025 0.000 0.818 157 A HN 0.126 nan 8.150 nan 0.000 0.443 158 K N -0.435 119.982 120.400 0.029 0.000 2.103 158 K HA -0.129 4.192 4.320 0.002 0.000 0.207 158 K C 2.052 178.675 176.600 0.038 0.000 1.048 158 K CA 1.758 58.063 56.287 0.031 0.000 0.930 158 K CB -0.484 32.030 32.500 0.022 0.000 0.716 158 K HN 0.730 nan 8.250 nan 0.000 0.444 159 T N -1.656 112.917 114.554 0.032 0.000 3.098 159 T HA 0.041 4.392 4.350 0.002 0.000 0.266 159 T C 1.713 176.440 174.700 0.046 0.000 1.145 159 T CA 0.856 62.975 62.100 0.032 0.000 1.092 159 T CB 0.064 68.943 68.868 0.017 0.000 0.908 159 T HN 0.174 nan 8.240 nan 0.000 0.526 160 A N 1.896 124.754 122.820 0.064 0.000 1.944 160 A HA 0.545 4.866 4.320 0.002 0.000 0.207 160 A C 2.023 179.734 177.584 0.212 0.000 1.265 160 A CA 0.611 52.709 52.037 0.102 0.000 0.712 160 A CB -0.020 19.028 19.000 0.081 0.000 0.915 160 A HN 0.793 nan 8.150 nan 0.000 0.470 161 I N -4.131 116.531 120.570 0.154 0.000 4.310 161 I HA 0.369 4.540 4.170 0.002 0.000 0.328 161 I C -0.538 175.619 176.117 0.065 0.000 1.406 161 I CA -0.219 61.165 61.300 0.141 0.000 1.174 161 I CB 0.933 39.009 38.000 0.126 0.000 1.279 161 I HN -0.032 nan 8.210 nan 0.000 0.471 162 D N 2.696 123.131 120.400 0.057 0.000 2.441 162 D HA 0.271 4.912 4.640 0.002 0.000 0.231 162 D C 1.268 177.585 176.300 0.029 0.000 1.073 162 D CA -0.648 53.370 54.000 0.031 0.000 0.850 162 D CB 1.206 42.022 40.800 0.026 0.000 1.062 162 D HN 0.455 nan 8.370 nan 0.000 0.524 163 I N 1.101 121.681 120.570 0.017 0.000 2.850 163 I HA 0.012 4.183 4.170 0.002 0.000 0.266 163 I C 1.196 177.322 176.117 0.015 0.000 1.257 163 I CA 0.753 62.062 61.300 0.015 0.000 1.465 163 I CB 0.083 38.084 38.000 0.002 0.000 1.091 163 I HN 0.258 nan 8.210 nan 0.000 0.467 164 A N 0.840 123.668 122.820 0.012 0.000 2.379 164 A HA 0.096 4.417 4.320 0.002 0.000 0.236 164 A C 0.410 178.002 177.584 0.013 0.000 1.272 164 A CA -0.210 51.833 52.037 0.011 0.000 0.886 164 A CB -0.640 18.365 19.000 0.008 0.000 0.962 164 A HN 0.518 nan 8.150 nan 0.000 0.504 165 D N 0.902 121.313 120.400 0.017 0.000 2.472 165 D HA 0.052 4.694 4.640 0.002 0.000 0.248 165 D C 1.517 177.826 176.300 0.015 0.000 1.174 165 D CA 1.170 55.181 54.000 0.018 0.000 0.883 165 D CB 0.865 41.679 40.800 0.024 0.000 1.149 165 D HN 0.277 nan 8.370 nan 0.000 0.488 166 T N 0.680 115.242 114.554 0.012 0.000 3.113 166 T HA 0.199 4.550 4.350 0.002 0.000 0.256 166 T C 1.166 175.872 174.700 0.010 0.000 1.131 166 T CA 0.120 62.227 62.100 0.011 0.000 1.074 166 T CB -0.088 68.785 68.868 0.009 0.000 0.944 166 T HN 0.301 nan 8.240 nan 0.000 0.516 167 G N 1.112 109.919 108.800 0.011 0.000 2.489 167 G HA2 0.570 4.531 3.960 0.002 0.000 0.271 167 G HA3 0.570 4.531 3.960 0.002 0.000 0.271 167 G C 0.221 175.128 174.900 0.011 0.000 1.427 167 G CA -0.526 44.581 45.100 0.010 0.000 1.057 167 G HN 0.652 nan 8.290 nan 0.000 0.532 168 A N -1.127 121.699 122.820 0.010 0.000 2.406 168 A HA 0.472 4.793 4.320 0.002 0.000 0.243 168 A C 0.514 178.107 177.584 0.015 0.000 1.082 168 A CA -0.044 51.999 52.037 0.011 0.000 0.786 168 A CB 0.277 19.281 19.000 0.007 0.000 1.029 168 A HN 0.533 nan 8.150 nan 0.000 0.495 169 K N 0.572 120.982 120.400 0.017 0.000 3.109 169 K HA 0.149 4.470 4.320 0.002 0.000 0.214 169 K C -0.838 175.775 176.600 0.022 0.000 1.196 169 K CA 0.144 56.446 56.287 0.026 0.000 1.115 169 K CB 0.324 32.843 32.500 0.031 0.000 1.103 169 K HN 0.726 nan 8.250 nan 0.000 0.467 170 D N 0.092 120.498 120.400 0.011 0.000 2.340 170 D HA -0.024 4.617 4.640 0.002 0.000 0.217 170 D C 0.464 176.757 176.300 -0.012 0.000 1.081 170 D CA -0.054 53.947 54.000 0.000 0.000 0.842 170 D CB 0.331 41.130 40.800 -0.001 0.000 0.934 170 D HN 0.019 nan 8.370 nan 0.000 0.511 171 K N -0.308 120.084 120.400 -0.012 0.000 2.706 171 K HA 0.466 4.787 4.320 0.002 0.000 0.203 171 K C 0.634 177.191 176.600 -0.071 0.000 1.102 171 K CA 0.093 56.357 56.287 -0.038 0.000 1.058 171 K CB 1.710 34.196 32.500 -0.024 0.000 0.779 171 K HN 0.182 nan 8.250 nan 0.000 0.483 172 G N 0.820 109.586 108.800 -0.055 0.000 2.905 172 G HA2 -0.251 3.710 3.960 0.002 0.000 0.196 172 G HA3 -0.251 3.710 3.960 0.002 0.000 0.196 172 G C 1.145 176.158 174.900 0.188 0.000 1.044 172 G CA 0.037 45.100 45.100 -0.061 0.000 0.778 172 G HN 0.223 nan 8.290 nan 0.000 0.474 173 A N 0.831 123.735 122.820 0.141 0.000 1.917 173 A HA 0.052 4.373 4.320 0.002 0.000 0.219 173 A C 1.967 179.617 177.584 0.111 0.000 1.182 173 A CA 2.712 54.830 52.037 0.134 0.000 0.633 173 A CB -0.477 18.570 19.000 0.079 0.000 0.819 173 A HN 0.731 nan 8.150 nan 0.000 0.448 174 E N -0.012 120.238 120.200 0.083 0.000 2.051 174 E HA -0.198 4.154 4.350 0.002 0.000 0.192 174 E C 1.824 178.476 176.600 0.086 0.000 0.991 174 E CA 1.850 58.288 56.400 0.065 0.000 0.799 174 E CB -0.264 29.461 29.700 0.043 0.000 0.748 174 E HN 0.609 nan 8.360 nan 0.000 0.449 175 E N -0.271 120.003 120.200 0.124 0.000 2.110 175 E HA -0.125 4.226 4.350 0.002 0.000 0.193 175 E C 1.824 178.539 176.600 0.192 0.000 0.988 175 E CA 0.814 57.312 56.400 0.163 0.000 0.804 175 E CB -0.274 29.539 29.700 0.189 0.000 0.745 175 E HN 0.231 nan 8.360 nan 0.000 0.458 176 L N 0.384 121.750 121.223 0.238 0.000 2.083 176 L HA -0.097 4.244 4.340 0.002 0.000 0.209 176 L C 1.809 178.686 176.870 0.013 0.000 1.083 176 L CA 1.467 56.343 54.840 0.059 0.000 0.752 176 L CB -0.219 41.855 42.059 0.025 0.000 0.899 176 L HN 0.175 nan 8.230 nan 0.000 0.433 177 I N -0.948 119.647 120.570 0.041 0.000 2.252 177 I HA -0.292 3.879 4.170 0.002 0.000 0.245 177 I C 2.399 178.529 176.117 0.021 0.000 1.102 177 I CA 1.130 62.443 61.300 0.022 0.000 1.385 177 I CB -0.377 37.640 38.000 0.029 0.000 1.064 177 I HN 0.213 nan 8.210 nan 0.000 0.414 178 K N 0.366 120.786 120.400 0.033 0.000 2.057 178 K HA -0.209 4.112 4.320 0.002 0.000 0.207 178 K C 2.132 178.745 176.600 0.022 0.000 1.049 178 K CA 1.295 57.601 56.287 0.031 0.000 0.931 178 K CB -0.367 32.157 32.500 0.040 0.000 0.714 178 K HN 0.148 nan 8.250 nan 0.000 0.440 179 L N 2.199 123.430 121.223 0.014 0.000 2.042 179 L HA -0.181 4.160 4.340 0.002 0.000 0.210 179 L C 1.694 178.552 176.870 -0.020 0.000 1.076 179 L CA 1.747 56.579 54.840 -0.013 0.000 0.749 179 L CB -0.614 41.411 42.059 -0.055 0.000 0.893 179 L HN 0.176 nan 8.230 nan 0.000 0.432 180 N N -1.027 117.657 118.700 -0.026 0.000 2.120 180 N HA -0.158 4.583 4.740 0.002 0.000 0.188 180 N C 1.607 177.136 175.510 0.032 0.000 1.024 180 N CA 1.983 55.024 53.050 -0.015 0.000 0.852 180 N CB -0.211 38.260 38.487 -0.027 0.000 1.003 180 N HN 0.465 nan 8.380 nan 0.000 0.424 181 T N 1.137 115.707 114.554 0.026 0.000 2.777 181 T HA -0.036 4.315 4.350 0.002 0.000 0.266 181 T C 2.052 176.774 174.700 0.036 0.000 1.040 181 T CA 1.270 63.390 62.100 0.033 0.000 1.141 181 T CB -0.256 68.627 68.868 0.025 0.000 0.868 181 T HN 0.304 nan 8.240 nan 0.000 0.444 182 A N 1.166 124.004 122.820 0.030 0.000 1.877 182 A HA -0.013 4.309 4.320 0.002 0.000 0.216 182 A C 2.261 179.869 177.584 0.041 0.000 1.186 182 A CA 1.216 53.272 52.037 0.031 0.000 0.620 182 A CB -0.780 18.235 19.000 0.024 0.000 0.822 182 A HN 0.416 nan 8.150 nan 0.000 0.443 183 I N 0.216 120.815 120.570 0.049 0.000 2.361 183 I HA -0.185 3.986 4.170 0.002 0.000 0.251 183 I C 1.396 177.585 176.117 0.120 0.000 1.133 183 I CA 1.663 63.013 61.300 0.083 0.000 1.413 183 I CB -0.309 37.744 38.000 0.088 0.000 1.073 183 I HN 0.242 nan 8.210 nan 0.000 0.424 184 D N 0.677 121.149 120.400 0.120 0.000 2.117 184 D HA -0.123 4.518 4.640 0.002 0.000 0.197 184 D C 2.296 178.600 176.300 0.008 0.000 0.987 184 D CA 1.490 55.520 54.000 0.050 0.000 0.829 184 D CB -0.347 40.490 40.800 0.061 0.000 0.961 184 D HN 0.443 nan 8.370 nan 0.000 0.460 185 A N 0.747 123.583 122.820 0.026 0.000 1.865 185 A HA -0.166 4.155 4.320 0.002 0.000 0.217 185 A C 2.165 179.767 177.584 0.030 0.000 1.191 185 A CA 1.262 53.312 52.037 0.022 0.000 0.623 185 A CB -0.891 18.125 19.000 0.027 0.000 0.826 185 A HN 0.266 nan 8.150 nan 0.000 0.444 186 L N -0.849 120.400 121.223 0.043 0.000 2.046 186 L HA -0.126 4.216 4.340 0.002 0.000 0.208 186 L C 2.254 179.160 176.870 0.060 0.000 1.077 186 L CA 2.086 56.967 54.840 0.067 0.000 0.747 186 L CB -0.589 41.509 42.059 0.066 0.000 0.896 186 L HN 0.376 nan 8.230 nan 0.000 0.432 187 L N -1.139 120.090 121.223 0.009 0.000 2.056 187 L HA -0.149 4.192 4.340 0.002 0.000 0.207 187 L C 2.314 179.170 176.870 -0.024 0.000 1.078 187 L CA 2.325 57.145 54.840 -0.034 0.000 0.749 187 L CB -1.080 40.894 42.059 -0.142 0.000 0.901 187 L HN 0.312 nan 8.230 nan 0.000 0.433 188 T N -0.985 113.553 114.554 -0.027 0.000 2.684 188 T HA -0.181 4.170 4.350 0.002 0.000 0.267 188 T C 2.009 176.716 174.700 0.011 0.000 1.036 188 T CA 1.778 63.867 62.100 -0.017 0.000 1.148 188 T CB -0.341 68.517 68.868 -0.016 0.000 0.863 188 T HN 0.389 nan 8.240 nan 0.000 0.436 189 S N 0.861 116.581 115.700 0.033 0.000 2.368 189 S HA 0.021 4.492 4.470 0.002 0.000 0.224 189 S C 2.536 177.180 174.600 0.074 0.000 1.029 189 S CA 0.917 59.145 58.200 0.046 0.000 0.988 189 S CB -0.462 62.772 63.200 0.057 0.000 0.838 189 S HN 0.584 nan 8.310 nan 0.000 0.462 190 A N 1.368 124.269 122.820 0.135 0.000 1.898 190 A HA -0.098 4.223 4.320 0.002 0.000 0.216 190 A C 1.952 179.608 177.584 0.119 0.000 1.181 190 A CA 1.381 53.550 52.037 0.220 0.000 0.620 190 A CB -0.495 18.689 19.000 0.307 0.000 0.819 190 A HN 0.522 nan 8.150 nan 0.000 0.442 191 E N -0.306 119.930 120.200 0.059 0.000 2.150 191 E HA -0.026 4.326 4.350 0.002 0.000 0.193 191 E C 2.243 178.855 176.600 0.020 0.000 0.985 191 E CA 0.733 57.150 56.400 0.028 0.000 0.814 191 E CB -0.238 29.460 29.700 -0.003 0.000 0.752 191 E HN 0.618 nan 8.360 nan 0.000 0.466 192 A N 1.428 124.258 122.820 0.018 0.000 1.902 192 A HA -0.149 4.173 4.320 0.002 0.000 0.217 192 A C 2.380 179.968 177.584 0.007 0.000 1.181 192 A CA 1.681 53.723 52.037 0.008 0.000 0.623 192 A CB -0.626 18.377 19.000 0.005 0.000 0.818 192 A HN 0.303 nan 8.150 nan 0.000 0.443 193 A N -0.610 122.218 122.820 0.013 0.000 1.933 193 A HA 0.024 4.345 4.320 0.002 0.000 0.218 193 A C 2.227 179.816 177.584 0.008 0.000 1.175 193 A CA 1.734 53.770 52.037 -0.000 0.000 0.628 193 A CB -0.862 18.128 19.000 -0.016 0.000 0.814 193 A HN 0.373 nan 8.150 nan 0.000 0.444 194 V N -0.661 119.268 119.914 0.024 0.000 2.295 194 V HA -0.231 3.890 4.120 0.002 0.000 0.246 194 V C 2.735 178.835 176.094 0.011 0.000 1.049 194 V CA 2.504 64.818 62.300 0.023 0.000 1.024 194 V CB -1.267 30.574 31.823 0.029 0.000 0.648 194 V HN 0.580 nan 8.190 nan 0.000 0.447 195 T N 0.241 114.800 114.554 0.008 0.000 2.684 195 T HA -0.224 4.127 4.350 0.002 0.000 0.267 195 T C 2.020 176.719 174.700 -0.000 0.000 1.036 195 T CA 1.882 63.984 62.100 0.003 0.000 1.148 195 T CB -0.436 68.433 68.868 0.001 0.000 0.863 195 T HN 0.581 nan 8.240 nan 0.000 0.436 196 A N 1.028 123.847 122.820 -0.002 0.000 1.933 196 A HA 0.147 4.468 4.320 0.002 0.000 0.218 196 A C 2.551 180.131 177.584 -0.006 0.000 1.175 196 A CA 1.888 53.922 52.037 -0.005 0.000 0.628 196 A CB -0.919 18.075 19.000 -0.009 0.000 0.814 196 A HN 0.528 nan 8.150 nan 0.000 0.444 197 A N -0.509 122.308 122.820 -0.004 0.000 2.014 197 A HA 0.095 4.416 4.320 0.002 0.000 0.218 197 A C 2.052 179.635 177.584 -0.001 0.000 1.163 197 A CA 1.209 53.244 52.037 -0.004 0.000 0.652 197 A CB -0.443 18.555 19.000 -0.003 0.000 0.808 197 A HN 0.491 nan 8.150 nan 0.000 0.449 198 I N 0.893 121.463 120.570 0.000 0.000 2.277 198 I HA -0.214 3.957 4.170 0.002 0.000 0.243 198 I C 2.336 178.453 176.117 -0.001 0.000 1.094 198 I CA 1.454 62.754 61.300 0.001 0.000 1.393 198 I CB -0.431 37.571 38.000 0.002 0.000 1.078 198 I HN 0.572 nan 8.210 nan 0.000 0.417 199 N N 1.919 120.618 118.700 -0.002 0.000 2.354 199 N HA -0.068 4.673 4.740 0.002 0.000 0.179 199 N C 1.892 177.400 175.510 -0.003 0.000 1.021 199 N CA 0.984 54.033 53.050 -0.002 0.000 0.887 199 N CB -0.128 38.357 38.487 -0.003 0.000 0.974 199 N HN 0.244 nan 8.380 nan 0.000 0.437 200 A N 1.846 124.663 122.820 -0.004 0.000 2.076 200 A HA 0.006 4.327 4.320 0.002 0.000 0.220 200 A C 1.470 179.052 177.584 -0.004 0.000 1.160 200 A CA 0.170 52.204 52.037 -0.005 0.000 0.653 200 A CB -0.651 18.345 19.000 -0.007 0.000 0.801 200 A HN 0.386 nan 8.150 nan 0.000 0.455 201 L N 0.000 121.221 121.223 -0.003 0.000 2.949 201 L HA 0.000 4.341 4.340 0.002 0.000 0.249 201 L CA 0.000 54.839 54.840 -0.002 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