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 1ex4_1_B DATA FIRST_RESID 55 DATA SEQUENCE DSSPGIWQLD CTHLEGKVIL VAVHVASGYI EAEVIPAETG QETAYFLLKL DATA SEQUENCE AGRWPVKTIH TDNGSNFTGA TVRAACDWAG IKQXXXXXXX XXXXXVVESM DATA SEQUENCE NKELKKIIGQ VRDQAEHLKT AVQMAVFIHN KKRKGGIGGY SAGERIVDII DATA SEQUENCE ATDIQTKELQ KQITKIQNFR VYYRDSRNSL WKGPAKLLWK GEGAVVIQDN DATA SEQUENCE SDIKVVPRRK AKIIRD 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.329 176.300 0.049 0.000 2.045 55 D CA 0.000 54.031 54.000 0.051 0.000 0.868 55 D CB 0.000 40.822 40.800 0.036 0.000 0.688 56 S N 0.206 115.925 115.700 0.033 0.000 2.653 56 S HA 0.672 5.148 4.470 0.010 0.000 0.272 56 S C -1.636 172.975 174.600 0.018 0.000 1.221 56 S CA -0.172 58.042 58.200 0.023 0.000 1.149 56 S CB 0.374 63.585 63.200 0.019 0.000 1.029 56 S HN 0.392 nan 8.310 nan 0.000 0.481 57 S N 5.053 120.762 115.700 0.014 0.000 2.649 57 S HA 0.519 4.995 4.470 0.010 0.000 0.274 57 S C -2.167 172.441 174.600 0.013 0.000 1.176 57 S CA -1.207 57.005 58.200 0.022 0.000 0.988 57 S CB 1.300 64.523 63.200 0.038 0.000 1.071 57 S HN 0.408 nan 8.310 nan 0.000 0.478 58 P HA -0.154 nan 4.420 nan 0.000 0.226 58 P C 0.871 178.177 177.300 0.009 0.000 1.154 58 P CA 1.615 64.719 63.100 0.007 0.000 0.918 58 P CB -0.069 31.654 31.700 0.039 0.000 0.790 59 G N -0.352 108.505 108.800 0.096 0.000 3.003 59 G HA2 0.218 4.184 3.960 0.010 0.000 0.266 59 G HA3 0.218 4.184 3.960 0.010 0.000 0.266 59 G C -0.116 174.876 174.900 0.153 0.000 0.755 59 G CA -0.153 45.072 45.100 0.208 0.000 2.061 59 G HN 0.238 nan 8.290 nan 0.000 0.599 60 I N 0.819 121.300 120.570 -0.147 0.000 2.339 60 I HA 0.432 4.608 4.170 0.010 0.000 0.290 60 I C -0.648 175.244 176.117 -0.376 0.000 0.994 60 I CA -0.784 60.393 61.300 -0.205 0.000 1.191 60 I CB 1.337 39.169 38.000 -0.281 0.000 1.343 60 I HN 0.243 nan 8.210 nan 0.000 0.458 61 W N 4.386 125.528 121.300 -0.264 0.000 2.799 61 W HA 0.523 5.189 4.660 0.010 0.000 0.349 61 W C -0.543 175.854 176.519 -0.203 0.000 1.100 61 W CA -0.523 56.716 57.345 -0.176 0.000 1.174 61 W CB 1.085 30.521 29.460 -0.039 0.000 1.427 61 W HN 0.260 nan 8.180 nan 0.000 0.547 62 Q N 2.278 122.156 119.800 0.130 0.000 2.401 62 Q HA 0.430 4.777 4.340 0.010 0.000 0.260 62 Q C -0.884 175.139 176.000 0.038 0.000 1.034 62 Q CA -0.536 55.303 55.803 0.062 0.000 0.737 62 Q CB 1.223 29.997 28.738 0.060 0.000 1.227 62 Q HN 0.323 nan 8.270 nan 0.000 0.488 63 L N 2.249 123.435 121.223 -0.062 0.000 2.326 63 L HA 0.512 4.858 4.340 0.010 0.000 0.278 63 L C -0.243 176.440 176.870 -0.311 0.000 1.092 63 L CA -0.211 54.547 54.840 -0.137 0.000 0.810 63 L CB 0.852 42.833 42.059 -0.130 0.000 1.153 63 L HN 0.578 nan 8.230 nan 0.000 0.439 64 D N 1.304 121.658 120.400 -0.077 0.000 2.655 64 D HA 0.382 5.028 4.640 0.010 0.000 0.229 64 D C -1.574 174.832 176.300 0.177 0.000 1.229 64 D CA -0.347 53.695 54.000 0.069 0.000 0.807 64 D CB 1.879 42.683 40.800 0.007 0.000 1.514 64 D HN 0.423 nan 8.370 nan 0.000 0.444 65 C N 1.958 121.404 119.300 0.244 0.000 2.295 65 C HA 0.845 5.311 4.460 0.010 0.000 0.331 65 C C 0.077 175.067 174.990 -0.000 0.000 1.280 65 C CA -0.375 58.668 59.018 0.042 0.000 1.746 65 C CB 0.087 27.826 27.740 -0.002 0.000 2.328 65 C HN 0.593 nan 8.230 nan 0.000 0.521 66 T N 0.496 114.976 114.554 -0.124 0.000 2.912 66 T HA 0.657 5.013 4.350 0.010 0.000 0.288 66 T C -1.064 173.480 174.700 -0.259 0.000 1.030 66 T CA -0.554 61.506 62.100 -0.067 0.000 1.020 66 T CB 1.176 70.023 68.868 -0.034 0.000 1.056 66 T HN 0.714 nan 8.240 nan 0.000 0.480 67 H N 0.030 119.105 119.070 0.007 0.000 2.572 67 H HA 0.880 5.442 4.556 0.010 0.000 0.359 67 H C -0.862 174.469 175.328 0.007 0.000 1.134 67 H CA -0.793 55.258 56.048 0.005 0.000 1.187 67 H CB 1.798 31.561 29.762 0.002 0.000 1.597 67 H HN 0.677 nan 8.280 nan 0.000 0.524 68 L N 1.379 122.662 121.223 0.101 0.000 2.765 68 L HA 0.205 4.551 4.340 0.010 0.000 0.254 68 L C -0.946 175.953 176.870 0.048 0.000 0.939 68 L CA -0.325 54.553 54.840 0.063 0.000 0.949 68 L CB 1.571 43.651 42.059 0.037 0.000 1.521 68 L HN 0.828 nan 8.230 nan 0.000 0.434 69 E N 3.113 123.337 120.200 0.039 0.000 2.513 69 E HA -0.208 4.148 4.350 0.010 0.000 0.257 69 E C 0.931 177.551 176.600 0.033 0.000 1.098 69 E CA 1.227 57.644 56.400 0.027 0.000 0.752 69 E CB -1.627 28.085 29.700 0.020 0.000 1.324 69 E HN 1.465 nan 8.360 nan 0.000 0.403 70 G N -0.071 108.758 108.800 0.048 0.000 2.212 70 G HA2 -0.385 3.581 3.960 0.010 0.000 0.267 70 G HA3 -0.385 3.581 3.960 0.010 0.000 0.267 70 G C 0.341 175.285 174.900 0.073 0.000 1.002 70 G CA 1.598 46.730 45.100 0.053 0.000 0.729 70 G HN 0.371 nan 8.290 nan 0.000 0.517 71 K N -1.588 118.858 120.400 0.077 0.000 2.331 71 K HA 0.809 5.135 4.320 0.010 0.000 0.238 71 K C -0.840 175.766 176.600 0.010 0.000 1.058 71 K CA -0.824 55.494 56.287 0.052 0.000 0.871 71 K CB 2.803 35.316 32.500 0.021 0.000 1.292 71 K HN 0.322 nan 8.250 nan 0.000 0.470 72 V N 2.167 122.014 119.914 -0.112 0.000 2.709 72 V HA 0.508 4.634 4.120 0.010 0.000 0.308 72 V C -1.514 174.444 176.094 -0.227 0.000 1.062 72 V CA -0.695 61.368 62.300 -0.394 0.000 0.901 72 V CB 1.402 32.901 31.823 -0.541 0.000 1.003 72 V HN 0.556 nan 8.190 nan 0.000 0.425 73 I N 7.152 127.585 120.570 -0.228 0.000 2.355 73 I HA 0.346 4.522 4.170 0.010 0.000 0.288 73 I C -0.352 175.676 176.117 -0.149 0.000 0.999 73 I CA -0.653 60.574 61.300 -0.122 0.000 1.163 73 I CB 1.609 39.570 38.000 -0.065 0.000 1.316 73 I HN 0.393 nan 8.210 nan 0.000 0.454 74 L N 8.362 129.477 121.223 -0.181 0.000 2.410 74 L HA 0.352 4.698 4.340 0.010 0.000 0.273 74 L C -0.539 176.129 176.870 -0.338 0.000 1.144 74 L CA 0.247 54.883 54.840 -0.340 0.000 0.863 74 L CB 1.188 42.864 42.059 -0.638 0.000 1.140 74 L HN 0.292 nan 8.230 nan 0.000 0.463 75 V N 5.341 125.124 119.914 -0.218 0.000 2.448 75 V HA 0.656 4.782 4.120 0.010 0.000 0.295 75 V C 0.224 176.313 176.094 -0.009 0.000 1.025 75 V CA -0.722 61.532 62.300 -0.077 0.000 0.859 75 V CB 1.458 33.263 31.823 -0.030 0.000 0.988 75 V HN 0.946 nan 8.190 nan 0.000 0.431 76 A N 4.615 127.538 122.820 0.173 0.000 2.318 76 A HA 0.892 5.218 4.320 0.010 0.000 0.324 76 A C -1.005 176.790 177.584 0.351 0.000 1.170 76 A CA -0.587 51.652 52.037 0.336 0.000 0.810 76 A CB 1.703 21.026 19.000 0.540 0.000 1.198 76 A HN 0.685 nan 8.150 nan 0.000 0.484 77 V N 3.714 123.838 119.914 0.351 0.000 2.569 77 V HA 0.224 4.350 4.120 0.010 0.000 0.301 77 V C -0.581 175.496 176.094 -0.029 0.000 1.044 77 V CA -0.599 61.797 62.300 0.160 0.000 0.874 77 V CB 1.691 33.530 31.823 0.027 0.000 1.002 77 V HN 0.984 nan 8.190 nan 0.000 0.424 78 H N 5.255 124.046 119.070 -0.464 0.000 3.015 78 H HA 0.206 4.769 4.556 0.010 0.000 0.268 78 H C 0.811 175.848 175.328 -0.487 0.000 1.113 78 H CA 0.167 55.607 56.048 -1.013 0.000 1.479 78 H CB 1.424 30.378 29.762 -1.347 0.000 1.493 78 H HN 0.516 nan 8.280 nan 0.000 0.486 79 V N 6.099 125.620 119.914 -0.655 0.000 2.239 79 V HA -0.403 3.723 4.120 0.010 0.000 0.246 79 V C 2.722 178.644 176.094 -0.286 0.000 1.037 79 V CA 2.594 64.670 62.300 -0.373 0.000 1.012 79 V CB -1.372 30.257 31.823 -0.323 0.000 0.650 79 V HN 0.900 nan 8.190 nan 0.000 0.467 80 A N -0.791 121.820 122.820 -0.349 0.000 1.985 80 A HA -0.343 3.983 4.320 0.010 0.000 0.223 80 A C 2.510 180.077 177.584 -0.028 0.000 1.189 80 A CA 3.102 55.050 52.037 -0.149 0.000 0.658 80 A CB -0.935 17.998 19.000 -0.111 0.000 0.820 80 A HN 0.597 nan 8.150 nan 0.000 0.464 81 S N -2.531 113.246 115.700 0.129 0.000 2.317 81 S HA 0.294 4.770 4.470 0.010 0.000 0.212 81 S C 1.547 176.168 174.600 0.034 0.000 1.030 81 S CA 2.092 60.337 58.200 0.076 0.000 0.970 81 S CB -0.268 62.936 63.200 0.007 0.000 0.928 81 S HN 1.957 nan 8.310 nan 0.000 0.451 82 G N -0.681 108.148 108.800 0.047 0.000 2.192 82 G HA2 -0.182 3.784 3.960 0.010 0.000 0.193 82 G HA3 -0.182 3.784 3.960 0.010 0.000 0.193 82 G C -0.065 174.923 174.900 0.148 0.000 0.999 82 G CA 0.111 45.254 45.100 0.072 0.000 0.659 82 G HN 0.704 nan 8.290 nan 0.000 0.503 83 Y N 1.997 122.262 120.300 -0.059 0.000 2.359 83 Y HA 0.675 5.232 4.550 0.010 0.000 0.330 83 Y C 0.501 176.363 175.900 -0.064 0.000 1.143 83 Y CA -0.424 57.629 58.100 -0.077 0.000 1.318 83 Y CB 0.365 38.669 38.460 -0.260 0.000 1.234 83 Y HN 0.221 nan 8.280 nan 0.000 0.522 84 I N 4.097 124.363 120.570 -0.507 0.000 3.133 84 I HA 0.496 4.672 4.170 0.010 0.000 0.311 84 I C -1.009 174.816 176.117 -0.487 0.000 1.072 84 I CA -1.200 59.890 61.300 -0.351 0.000 1.015 84 I CB 2.202 40.021 38.000 -0.303 0.000 1.233 84 I HN 0.650 nan 8.210 nan 0.000 0.473 85 E N 1.986 122.130 120.200 -0.093 0.000 2.558 85 E HA 0.578 4.934 4.350 0.010 0.000 0.345 85 E C -1.930 174.800 176.600 0.218 0.000 0.928 85 E CA -0.331 56.084 56.400 0.025 0.000 0.774 85 E CB 1.230 30.999 29.700 0.115 0.000 1.462 85 E HN 0.776 nan 8.360 nan 0.000 0.387 86 A N 3.793 126.712 122.820 0.165 0.000 2.346 86 A HA 0.928 5.254 4.320 0.010 0.000 0.313 86 A C -0.640 177.098 177.584 0.258 0.000 1.140 86 A CA -0.481 51.688 52.037 0.220 0.000 0.826 86 A CB 1.466 20.515 19.000 0.081 0.000 1.332 86 A HN 0.611 nan 8.150 nan 0.000 0.457 87 E N -1.002 119.349 120.200 0.252 0.000 2.407 87 E HA 0.418 4.774 4.350 0.010 0.000 0.279 87 E C -1.824 174.846 176.600 0.115 0.000 1.012 87 E CA -0.806 55.725 56.400 0.218 0.000 0.800 87 E CB 2.250 32.168 29.700 0.363 0.000 1.276 87 E HN 0.328 nan 8.360 nan 0.000 0.452 88 V N 3.003 122.973 119.914 0.092 0.000 2.334 88 V HA 0.280 4.406 4.120 0.010 0.000 0.267 88 V C 0.173 176.300 176.094 0.055 0.000 1.040 88 V CA -0.467 61.862 62.300 0.047 0.000 0.866 88 V CB -0.240 31.613 31.823 0.050 0.000 1.019 88 V HN 0.451 nan 8.190 nan 0.000 0.468 89 I N 3.654 124.237 120.570 0.021 0.000 2.342 89 I HA 0.451 4.627 4.170 0.010 0.000 0.291 89 I C -1.837 174.284 176.117 0.006 0.000 1.010 89 I CA -1.967 59.350 61.300 0.029 0.000 1.308 89 I CB 1.219 39.223 38.000 0.006 0.000 1.400 89 I HN 0.293 nan 8.210 nan 0.000 0.488 90 P HA -0.123 nan 4.420 nan 0.000 0.202 90 P C 0.265 177.566 177.300 0.001 0.000 1.149 90 P CA 1.144 64.250 63.100 0.011 0.000 0.931 90 P CB 0.087 31.793 31.700 0.010 0.000 0.762 91 A N 0.228 123.044 122.820 -0.006 0.000 2.354 91 A HA 0.101 4.427 4.320 0.010 0.000 0.281 91 A C 0.726 178.293 177.584 -0.029 0.000 1.174 91 A CA -0.220 51.809 52.037 -0.013 0.000 0.828 91 A CB -0.476 18.514 19.000 -0.018 0.000 1.099 91 A HN 0.245 nan 8.150 nan 0.000 0.516 92 E N 2.723 122.903 120.200 -0.033 0.000 2.322 92 E HA -0.004 4.352 4.350 0.010 0.000 0.195 92 E C 0.700 177.237 176.600 -0.106 0.000 1.198 92 E CA 0.306 56.661 56.400 -0.075 0.000 1.132 92 E CB -0.321 29.359 29.700 -0.034 0.000 1.213 92 E HN 0.847 nan 8.360 nan 0.000 0.450 93 T N -4.164 110.345 114.554 -0.075 0.000 2.726 93 T HA 0.173 4.529 4.350 0.010 0.000 0.294 93 T C 1.285 175.930 174.700 -0.091 0.000 1.013 93 T CA -0.231 61.826 62.100 -0.071 0.000 0.996 93 T CB 1.417 70.260 68.868 -0.041 0.000 1.016 93 T HN 0.072 nan 8.240 nan 0.000 0.529 94 G N -1.067 107.692 108.800 -0.068 0.000 2.848 94 G HA2 0.002 3.968 3.960 0.010 0.000 0.208 94 G HA3 0.002 3.968 3.960 0.010 0.000 0.208 94 G C 1.182 176.077 174.900 -0.008 0.000 1.152 94 G CA 0.365 45.434 45.100 -0.051 0.000 0.789 94 G HN 0.829 nan 8.290 nan 0.000 0.531 95 Q N -0.491 119.306 119.800 -0.005 0.000 2.387 95 Q HA 0.047 4.394 4.340 0.010 0.000 0.212 95 Q C 2.017 178.051 176.000 0.058 0.000 0.925 95 Q CA 0.071 55.888 55.803 0.022 0.000 0.901 95 Q CB 0.122 28.859 28.738 -0.001 0.000 1.020 95 Q HN 0.257 nan 8.270 nan 0.000 0.545 96 E N 0.316 120.539 120.200 0.037 0.000 2.106 96 E HA -0.109 4.247 4.350 0.010 0.000 0.192 96 E C 1.917 178.602 176.600 0.143 0.000 0.984 96 E CA 1.497 57.949 56.400 0.087 0.000 0.806 96 E CB -0.115 29.606 29.700 0.036 0.000 0.750 96 E HN 0.347 nan 8.360 nan 0.000 0.458 97 T N 1.283 115.871 114.554 0.057 0.000 2.737 97 T HA -0.108 4.248 4.350 0.010 0.000 0.265 97 T C 1.981 176.797 174.700 0.192 0.000 1.038 97 T CA 1.559 63.700 62.100 0.068 0.000 1.144 97 T CB -0.256 68.588 68.868 -0.039 0.000 0.866 97 T HN 0.273 nan 8.240 nan 0.000 0.434 98 A N 0.655 123.568 122.820 0.154 0.000 1.908 98 A HA -0.158 4.169 4.320 0.010 0.000 0.218 98 A C 2.112 179.809 177.584 0.188 0.000 1.181 98 A CA 1.789 53.921 52.037 0.159 0.000 0.627 98 A CB -1.079 17.989 19.000 0.114 0.000 0.818 98 A HN 0.579 nan 8.150 nan 0.000 0.445 99 Y N -0.805 119.542 120.300 0.078 0.000 2.145 99 Y HA -0.217 4.339 4.550 0.010 0.000 0.286 99 Y C 1.977 177.931 175.900 0.091 0.000 1.145 99 Y CA 1.653 59.783 58.100 0.051 0.000 1.148 99 Y CB -0.806 37.677 38.460 0.038 0.000 0.981 99 Y HN 0.353 nan 8.280 nan 0.000 0.507 100 F N -0.112 119.840 119.950 0.003 0.000 2.184 100 F HA -0.284 4.249 4.527 0.010 0.000 0.301 100 F C 1.642 177.371 175.800 -0.119 0.000 1.076 100 F CA 1.611 59.568 58.000 -0.071 0.000 1.295 100 F CB -0.418 38.598 39.000 0.027 0.000 1.026 100 F HN 0.112 nan 8.300 nan 0.000 0.494 101 L N -0.509 120.802 121.223 0.147 0.000 2.095 101 L HA -0.129 4.217 4.340 0.010 0.000 0.204 101 L C 2.419 179.227 176.870 -0.103 0.000 1.080 101 L CA 1.066 55.929 54.840 0.037 0.000 0.759 101 L CB -0.980 41.139 42.059 0.100 0.000 0.914 101 L HN 0.165 nan 8.230 nan 0.000 0.439 102 L N -0.607 120.540 121.223 -0.127 0.000 2.043 102 L HA -0.314 4.032 4.340 0.010 0.000 0.212 102 L C 2.586 179.317 176.870 -0.232 0.000 1.075 102 L CA 1.596 56.340 54.840 -0.158 0.000 0.752 102 L CB -0.205 41.735 42.059 -0.199 0.000 0.891 102 L HN 0.313 nan 8.230 nan 0.000 0.432 103 K N -0.618 119.549 120.400 -0.389 0.000 1.967 103 K HA -0.235 4.091 4.320 0.010 0.000 0.212 103 K C 1.924 178.367 176.600 -0.262 0.000 1.044 103 K CA 1.383 57.456 56.287 -0.357 0.000 0.942 103 K CB -0.463 31.756 32.500 -0.467 0.000 0.726 103 K HN 0.062 nan 8.250 nan 0.000 0.440 104 L N 1.394 122.413 121.223 -0.340 0.000 1.991 104 L HA -0.302 4.044 4.340 0.010 0.000 0.221 104 L C 2.262 179.031 176.870 -0.168 0.000 1.079 104 L CA 2.330 57.004 54.840 -0.276 0.000 0.778 104 L CB -0.757 41.040 42.059 -0.436 0.000 0.893 104 L HN 0.278 nan 8.230 nan 0.000 0.437 105 A N -1.114 121.609 122.820 -0.163 0.000 2.032 105 A HA -0.130 4.197 4.320 0.010 0.000 0.221 105 A C 2.182 179.753 177.584 -0.022 0.000 1.165 105 A CA 1.682 53.674 52.037 -0.074 0.000 0.645 105 A CB -1.381 17.605 19.000 -0.023 0.000 0.807 105 A HN 0.616 nan 8.150 nan 0.000 0.453 106 G N -1.581 107.192 108.800 -0.046 0.000 2.777 106 G HA2 0.083 4.050 3.960 0.010 0.000 0.211 106 G HA3 0.083 4.050 3.960 0.010 0.000 0.211 106 G C 1.658 176.512 174.900 -0.077 0.000 1.149 106 G CA 0.500 45.581 45.100 -0.031 0.000 0.785 106 G HN 0.550 nan 8.290 nan 0.000 0.536 107 R N -1.450 118.985 120.500 -0.108 0.000 2.087 107 R HA 0.215 4.561 4.340 0.010 0.000 0.213 107 R C 0.148 176.254 176.300 -0.323 0.000 1.137 107 R CA 0.096 56.061 56.100 -0.225 0.000 1.022 107 R CB 0.156 30.331 30.300 -0.208 0.000 0.920 107 R HN 0.336 nan 8.270 nan 0.000 0.451 108 W N 1.892 123.163 121.300 -0.048 0.000 2.578 108 W HA 0.387 5.053 4.660 0.010 0.000 0.353 108 W C -2.134 174.413 176.519 0.047 0.000 1.088 108 W CA -2.436 54.928 57.345 0.032 0.000 1.235 108 W CB 0.693 30.253 29.460 0.166 0.000 1.362 108 W HN -0.129 nan 8.180 nan 0.000 0.592 109 P HA 0.134 nan 4.420 nan 0.000 0.280 109 P C -0.817 176.711 177.300 0.380 0.000 1.300 109 P CA 0.105 63.370 63.100 0.276 0.000 0.785 109 P CB 0.982 32.819 31.700 0.227 0.000 0.874 110 V N 6.345 126.381 119.914 0.204 0.000 2.293 110 V HA 0.165 4.291 4.120 0.010 0.000 0.275 110 V C 1.171 177.346 176.094 0.135 0.000 1.021 110 V CA -0.209 62.182 62.300 0.153 0.000 0.815 110 V CB 1.276 32.986 31.823 -0.189 0.000 1.025 110 V HN 0.396 nan 8.190 nan 0.000 0.448 111 K N 1.851 122.360 120.400 0.182 0.000 2.334 111 K HA 0.280 4.606 4.320 0.010 0.000 0.195 111 K C 0.463 177.114 176.600 0.085 0.000 1.045 111 K CA 0.466 56.819 56.287 0.109 0.000 1.004 111 K CB 0.784 33.342 32.500 0.097 0.000 0.837 111 K HN 0.612 nan 8.250 nan 0.000 0.510 112 T N 1.011 115.624 114.554 0.099 0.000 2.942 112 T HA 0.534 4.890 4.350 0.010 0.000 0.327 112 T C -0.776 173.935 174.700 0.019 0.000 1.360 112 T CA -0.790 61.337 62.100 0.045 0.000 1.055 112 T CB 1.907 70.781 68.868 0.011 0.000 1.261 112 T HN 0.159 nan 8.240 nan 0.000 0.485 113 I N -0.828 119.732 120.570 -0.016 0.000 2.969 113 I HA 0.780 4.956 4.170 0.010 0.000 0.307 113 I C -1.295 174.794 176.117 -0.047 0.000 1.149 113 I CA -1.046 60.222 61.300 -0.053 0.000 1.008 113 I CB 2.263 40.278 38.000 0.024 0.000 1.232 113 I HN 0.495 nan 8.210 nan 0.000 0.435 114 H N 1.628 120.685 119.070 -0.021 0.000 2.616 114 H HA 0.777 5.339 4.556 0.010 0.000 0.353 114 H C -0.618 174.591 175.328 -0.198 0.000 1.170 114 H CA -0.638 55.363 56.048 -0.078 0.000 1.212 114 H CB 2.177 31.897 29.762 -0.070 0.000 1.653 114 H HN 0.841 nan 8.280 nan 0.000 0.537 115 T N -1.856 112.644 114.554 -0.090 0.000 2.923 115 T HA 0.190 4.546 4.350 0.010 0.000 0.311 115 T C -0.499 174.081 174.700 -0.200 0.000 1.183 115 T CA -1.122 60.762 62.100 -0.361 0.000 1.020 115 T CB 1.783 70.484 68.868 -0.278 0.000 1.165 115 T HN 0.564 nan 8.240 nan 0.000 0.482 116 D N 1.623 121.897 120.400 -0.210 0.000 2.943 116 D HA 0.114 4.760 4.640 0.010 0.000 0.249 116 D C 0.878 177.261 176.300 0.140 0.000 1.231 116 D CA -0.400 53.602 54.000 0.004 0.000 0.979 116 D CB -0.661 40.161 40.800 0.038 0.000 1.053 116 D HN 0.852 nan 8.370 nan 0.000 0.504 117 N N -0.226 118.548 118.700 0.122 0.000 2.801 117 N HA -0.298 4.448 4.740 0.010 0.000 0.229 117 N C 0.982 176.616 175.510 0.208 0.000 0.789 117 N CA 1.937 55.072 53.050 0.142 0.000 1.405 117 N CB -2.124 36.413 38.487 0.083 0.000 0.945 117 N HN 0.453 nan 8.380 nan 0.000 0.611 118 G N -0.582 108.392 108.800 0.290 0.000 2.368 118 G HA2 0.051 4.017 3.960 0.010 0.000 0.247 118 G HA3 0.051 4.017 3.960 0.010 0.000 0.247 118 G C 1.000 175.940 174.900 0.066 0.000 0.855 118 G CA 0.564 45.772 45.100 0.180 0.000 0.943 118 G HN 0.542 nan 8.290 nan 0.000 0.374 119 S N 1.939 117.633 115.700 -0.009 0.000 2.380 119 S HA -0.233 4.244 4.470 0.010 0.000 0.229 119 S C 2.291 176.847 174.600 -0.073 0.000 1.043 119 S CA 1.516 59.702 58.200 -0.024 0.000 1.038 119 S CB -0.240 62.941 63.200 -0.033 0.000 0.872 119 S HN 0.941 nan 8.310 nan 0.000 0.456 120 N N 0.353 118.920 118.700 -0.222 0.000 2.571 120 N HA -0.028 4.718 4.740 0.010 0.000 0.189 120 N C 0.609 175.915 175.510 -0.340 0.000 1.154 120 N CA 0.680 53.537 53.050 -0.321 0.000 0.907 120 N CB -0.290 37.913 38.487 -0.472 0.000 0.977 120 N HN 0.366 nan 8.380 nan 0.000 0.449 121 F N 0.924 120.887 119.950 0.021 0.000 2.532 121 F HA 0.139 4.673 4.527 0.011 0.000 0.276 121 F C 2.557 178.377 175.800 0.033 0.000 0.911 121 F CA 1.005 59.021 58.000 0.026 0.000 1.196 121 F CB -0.938 38.077 39.000 0.025 0.000 1.087 121 F HN 0.074 nan 8.300 nan 0.000 0.775 122 T N -1.324 113.369 114.554 0.232 0.000 3.035 122 T HA 0.168 4.524 4.350 0.010 0.000 0.268 122 T C 1.369 176.125 174.700 0.094 0.000 1.109 122 T CA 0.554 62.737 62.100 0.138 0.000 1.119 122 T CB -1.111 67.822 68.868 0.108 0.000 0.900 122 T HN 0.177 nan 8.240 nan 0.000 0.503 123 G N 0.267 109.113 108.800 0.077 0.000 2.690 123 G HA2 0.432 4.399 3.960 0.010 0.000 0.239 123 G HA3 0.432 4.399 3.960 0.010 0.000 0.239 123 G C 0.959 175.894 174.900 0.058 0.000 1.233 123 G CA -0.264 44.865 45.100 0.050 0.000 0.847 123 G HN 0.474 nan 8.290 nan 0.000 0.588 124 A N 0.292 123.139 122.820 0.046 0.000 2.238 124 A HA 0.181 4.507 4.320 0.010 0.000 0.208 124 A C 2.216 179.829 177.584 0.048 0.000 1.177 124 A CA 1.446 53.512 52.037 0.049 0.000 0.804 124 A CB -0.247 18.778 19.000 0.041 0.000 0.823 124 A HN 0.581 nan 8.150 nan 0.000 0.482 125 T N -0.588 113.992 114.554 0.042 0.000 2.777 125 T HA -0.099 4.257 4.350 0.010 0.000 0.266 125 T C 1.868 176.601 174.700 0.056 0.000 1.040 125 T CA 1.594 63.717 62.100 0.038 0.000 1.141 125 T CB -0.209 68.674 68.868 0.024 0.000 0.868 125 T HN 0.164 nan 8.240 nan 0.000 0.444 126 V N 1.787 121.744 119.914 0.072 0.000 2.255 126 V HA -0.126 4.001 4.120 0.010 0.000 0.243 126 V C 2.632 178.784 176.094 0.097 0.000 1.038 126 V CA 1.617 63.975 62.300 0.098 0.000 1.008 126 V CB -0.586 31.317 31.823 0.133 0.000 0.645 126 V HN 0.266 nan 8.190 nan 0.000 0.449 127 R N 1.351 121.905 120.500 0.091 0.000 2.208 127 R HA -0.288 4.059 4.340 0.010 0.000 0.262 127 R C 1.935 178.291 176.300 0.094 0.000 1.166 127 R CA 2.279 58.431 56.100 0.087 0.000 0.987 127 R CB -1.166 29.178 30.300 0.073 0.000 0.887 127 R HN 0.497 nan 8.270 nan 0.000 0.459 128 A N -0.194 122.679 122.820 0.088 0.000 1.851 128 A HA -0.044 4.282 4.320 0.010 0.000 0.216 128 A C 2.460 180.128 177.584 0.140 0.000 1.195 128 A CA 2.361 54.457 52.037 0.099 0.000 0.622 128 A CB -1.371 17.671 19.000 0.069 0.000 0.831 128 A HN 0.558 nan 8.150 nan 0.000 0.444 129 A N -1.021 121.872 122.820 0.122 0.000 1.845 129 A HA -0.196 4.130 4.320 0.010 0.000 0.215 129 A C 2.295 179.998 177.584 0.198 0.000 1.195 129 A CA 1.710 53.840 52.037 0.155 0.000 0.616 129 A CB -1.496 17.564 19.000 0.100 0.000 0.832 129 A HN 0.656 nan 8.150 nan 0.000 0.443 130 C N -0.515 118.870 119.300 0.143 0.000 2.398 130 C HA -0.153 4.313 4.460 0.010 0.000 0.282 130 C C 2.368 177.431 174.990 0.121 0.000 1.275 130 C CA 1.647 60.737 59.018 0.121 0.000 1.797 130 C CB -1.404 26.397 27.740 0.101 0.000 1.991 130 C HN 0.799 nan 8.230 nan 0.000 0.505 131 D N -1.726 118.758 120.400 0.140 0.000 2.183 131 D HA -0.114 4.533 4.640 0.010 0.000 0.205 131 D C 1.877 178.256 176.300 0.131 0.000 0.962 131 D CA 0.668 54.738 54.000 0.116 0.000 0.849 131 D CB -0.226 40.642 40.800 0.114 0.000 0.978 131 D HN 0.621 nan 8.370 nan 0.000 0.488 132 W N 0.836 122.149 121.300 0.021 0.000 2.388 132 W HA 0.119 4.786 4.660 0.011 0.000 0.294 132 W C 1.931 178.457 176.519 0.011 0.000 1.212 132 W CA 1.774 59.129 57.345 0.016 0.000 1.271 132 W CB -0.043 29.428 29.460 0.018 0.000 1.126 132 W HN 0.050 nan 8.180 nan 0.000 0.535 133 A N -0.622 122.335 122.820 0.229 0.000 2.275 133 A HA 0.419 4.745 4.320 0.010 0.000 0.212 133 A C 1.532 179.130 177.584 0.023 0.000 1.201 133 A CA 0.741 52.848 52.037 0.117 0.000 0.843 133 A CB -0.903 18.207 19.000 0.183 0.000 0.873 133 A HN 0.714 nan 8.150 nan 0.000 0.492 134 G N -0.069 108.740 108.800 0.016 0.000 2.198 134 G HA2 -0.220 3.747 3.960 0.010 0.000 0.257 134 G HA3 -0.220 3.747 3.960 0.010 0.000 0.257 134 G C 0.043 174.963 174.900 0.034 0.000 1.042 134 G CA 0.293 45.397 45.100 0.006 0.000 0.791 134 G HN 0.550 nan 8.290 nan 0.000 0.502 135 I N 0.951 121.553 120.570 0.054 0.000 2.224 135 I HA 0.167 4.343 4.170 0.010 0.000 0.293 135 I C 1.104 177.255 176.117 0.057 0.000 1.155 135 I CA -0.474 60.860 61.300 0.057 0.000 1.297 135 I CB 0.462 38.499 38.000 0.061 0.000 1.487 135 I HN 0.162 nan 8.210 nan 0.000 0.564 136 K N 5.551 125.981 120.400 0.050 0.000 2.550 136 K HA -0.012 4.314 4.320 0.010 0.000 0.280 136 K C -0.234 176.400 176.600 0.057 0.000 0.987 136 K CA 0.747 57.063 56.287 0.050 0.000 1.048 136 K CB 0.764 33.290 32.500 0.044 0.000 0.879 136 K HN 0.578 nan 8.250 nan 0.000 0.491 151 V N 1.231 121.141 119.914 -0.007 0.000 2.660 151 V HA -0.213 3.913 4.120 0.010 0.000 0.257 151 V C 2.443 178.532 176.094 -0.009 0.000 1.088 151 V CA 2.829 65.124 62.300 -0.009 0.000 1.106 151 V CB 0.046 31.867 31.823 -0.004 0.000 0.686 151 V HN 0.687 nan 8.190 nan 0.000 0.481 152 E N 0.151 120.349 120.200 -0.005 0.000 2.007 152 E HA -0.195 4.162 4.350 0.010 0.000 0.194 152 E C 2.387 178.987 176.600 0.000 0.000 0.999 152 E CA 1.611 58.011 56.400 0.000 0.000 0.811 152 E CB -1.178 28.523 29.700 0.001 0.000 0.762 152 E HN 0.620 nan 8.360 nan 0.000 0.450 153 S N 0.255 115.956 115.700 0.002 0.000 2.380 153 S HA -0.200 4.276 4.470 0.010 0.000 0.229 153 S C 1.917 176.521 174.600 0.007 0.000 1.043 153 S CA 1.493 59.698 58.200 0.008 0.000 1.038 153 S CB -0.082 63.125 63.200 0.012 0.000 0.872 153 S HN 0.116 nan 8.310 nan 0.000 0.456 154 M N 1.406 121.000 119.600 -0.010 0.000 2.099 154 M HA -0.057 4.429 4.480 0.010 0.000 0.262 154 M C 1.962 178.230 176.300 -0.052 0.000 1.067 154 M CA 1.374 56.646 55.300 -0.047 0.000 1.124 154 M CB -2.022 30.524 32.600 -0.089 0.000 1.353 154 M HN 0.482 nan 8.290 nan 0.000 0.410 155 N N 0.194 118.875 118.700 -0.032 0.000 2.060 155 N HA -0.250 4.496 4.740 0.010 0.000 0.195 155 N C 1.800 177.305 175.510 -0.008 0.000 1.028 155 N CA 1.467 54.504 53.050 -0.021 0.000 0.861 155 N CB -0.154 38.331 38.487 -0.003 0.000 1.029 155 N HN 0.363 nan 8.380 nan 0.000 0.428 156 K N 1.142 121.544 120.400 0.003 0.000 2.057 156 K HA -0.146 4.180 4.320 0.010 0.000 0.206 156 K C 1.499 178.109 176.600 0.017 0.000 1.050 156 K CA 1.110 57.405 56.287 0.013 0.000 0.935 156 K CB 0.181 32.692 32.500 0.017 0.000 0.715 156 K HN 0.098 nan 8.250 nan 0.000 0.439 157 E N 1.126 121.338 120.200 0.019 0.000 2.160 157 E HA -0.215 4.141 4.350 0.010 0.000 0.195 157 E C 1.970 178.588 176.600 0.030 0.000 0.991 157 E CA 0.676 57.103 56.400 0.045 0.000 0.810 157 E CB -0.421 29.328 29.700 0.080 0.000 0.742 157 E HN 0.240 nan 8.360 nan 0.000 0.466 158 L N 1.581 122.794 121.223 -0.016 0.000 2.012 158 L HA -0.188 4.158 4.340 0.010 0.000 0.210 158 L C 1.986 178.864 176.870 0.013 0.000 1.073 158 L CA 1.944 56.772 54.840 -0.020 0.000 0.748 158 L CB -0.336 41.700 42.059 -0.039 0.000 0.891 158 L HN -0.034 nan 8.230 nan 0.000 0.431 159 K N -0.883 119.526 120.400 0.015 0.000 2.057 159 K HA -0.131 4.195 4.320 0.010 0.000 0.206 159 K C 1.949 178.567 176.600 0.030 0.000 1.050 159 K CA 0.947 57.247 56.287 0.022 0.000 0.935 159 K CB -0.177 32.335 32.500 0.021 0.000 0.715 159 K HN 0.174 nan 8.250 nan 0.000 0.439 160 K N 0.780 121.201 120.400 0.034 0.000 2.293 160 K HA -0.148 4.178 4.320 0.010 0.000 0.204 160 K C 1.875 178.502 176.600 0.044 0.000 1.045 160 K CA 1.311 57.621 56.287 0.039 0.000 0.933 160 K CB -0.132 32.396 32.500 0.046 0.000 0.736 160 K HN 0.331 nan 8.250 nan 0.000 0.463 161 I N -0.770 119.830 120.570 0.051 0.000 3.445 161 I HA -0.026 4.151 4.170 0.010 0.000 0.288 161 I C 2.014 178.160 176.117 0.048 0.000 1.198 161 I CA 0.038 61.372 61.300 0.057 0.000 1.417 161 I CB -0.036 38.013 38.000 0.082 0.000 1.205 161 I HN -0.090 nan 8.210 nan 0.000 0.448 162 I N 1.686 122.281 120.570 0.042 0.000 2.194 162 I HA -0.251 3.925 4.170 0.010 0.000 0.246 162 I C 2.630 178.766 176.117 0.032 0.000 1.093 162 I CA 1.974 63.296 61.300 0.037 0.000 1.355 162 I CB -0.809 37.210 38.000 0.031 0.000 1.046 162 I HN 0.290 nan 8.210 nan 0.000 0.413 163 G N -0.134 108.683 108.800 0.029 0.000 2.404 163 G HA2 -0.221 3.745 3.960 0.010 0.000 0.215 163 G HA3 -0.221 3.745 3.960 0.010 0.000 0.215 163 G C 1.529 176.443 174.900 0.024 0.000 1.174 163 G CA 0.253 45.368 45.100 0.025 0.000 0.780 163 G HN 0.396 nan 8.290 nan 0.000 0.537 164 Q N -0.101 119.715 119.800 0.027 0.000 2.248 164 Q HA -0.124 4.223 4.340 0.010 0.000 0.208 164 Q C 2.730 178.744 176.000 0.023 0.000 0.984 164 Q CA 1.766 57.584 55.803 0.025 0.000 0.875 164 Q CB -0.227 28.529 28.738 0.030 0.000 0.910 164 Q HN 0.604 nan 8.270 nan 0.000 0.433 165 V N -3.262 116.667 119.914 0.026 0.000 3.307 165 V HA 0.100 4.227 4.120 0.010 0.000 0.253 165 V C 1.917 178.022 176.094 0.018 0.000 1.149 165 V CA 0.496 62.808 62.300 0.021 0.000 1.112 165 V CB -0.199 31.638 31.823 0.024 0.000 0.777 165 V HN 0.034 nan 8.190 nan 0.000 0.464 166 R N 2.339 122.851 120.500 0.020 0.000 2.196 166 R HA -0.215 4.131 4.340 0.010 0.000 0.259 166 R C 1.073 177.382 176.300 0.015 0.000 1.154 166 R CA 2.408 58.519 56.100 0.019 0.000 0.976 166 R CB -1.106 29.205 30.300 0.017 0.000 0.888 166 R HN 0.683 nan 8.270 nan 0.000 0.453 167 D N 0.159 120.567 120.400 0.013 0.000 3.038 167 D HA 0.024 4.670 4.640 0.010 0.000 0.243 167 D C 0.098 176.402 176.300 0.008 0.000 1.245 167 D CA 0.325 54.331 54.000 0.010 0.000 0.871 167 D CB 0.333 41.139 40.800 0.009 0.000 1.089 167 D HN 0.461 nan 8.370 nan 0.000 0.464 168 Q N -0.792 119.013 119.800 0.008 0.000 1.921 168 Q HA 0.304 4.650 4.340 0.010 0.000 0.192 168 Q C -0.093 175.909 176.000 0.004 0.000 0.755 168 Q CA -0.112 55.693 55.803 0.003 0.000 0.904 168 Q CB 1.578 30.315 28.738 -0.002 0.000 1.222 168 Q HN 0.200 nan 8.270 nan 0.000 0.417 169 A N -0.098 122.730 122.820 0.014 0.000 2.564 169 A HA 0.551 4.877 4.320 0.010 0.000 0.288 169 A C -0.327 177.284 177.584 0.045 0.000 1.164 169 A CA -0.527 51.525 52.037 0.025 0.000 0.712 169 A CB 1.711 20.727 19.000 0.026 0.000 1.303 169 A HN 0.074 nan 8.150 nan 0.000 0.418 170 E N -0.326 119.920 120.200 0.077 0.000 2.044 170 E HA 0.063 4.420 4.350 0.010 0.000 0.209 170 E C -0.135 176.559 176.600 0.156 0.000 0.917 170 E CA 0.182 56.662 56.400 0.133 0.000 0.963 170 E CB -0.233 29.596 29.700 0.216 0.000 0.919 170 E HN 0.747 nan 8.360 nan 0.000 0.528 171 H N -0.199 118.875 119.070 0.006 0.000 2.767 171 H HA -0.035 4.527 4.556 0.010 0.000 0.380 171 H C 0.888 176.223 175.328 0.011 0.000 1.409 171 H CA 0.179 56.233 56.048 0.010 0.000 1.463 171 H CB 0.372 30.142 29.762 0.012 0.000 1.514 171 H HN 0.195 nan 8.280 nan 0.000 0.619 172 L N 0.926 122.228 121.223 0.132 0.000 2.131 172 L HA -0.075 4.272 4.340 0.010 0.000 0.206 172 L C 2.090 179.011 176.870 0.085 0.000 1.087 172 L CA 1.426 56.313 54.840 0.078 0.000 0.767 172 L CB -0.615 41.475 42.059 0.051 0.000 0.917 172 L HN 0.714 nan 8.230 nan 0.000 0.441 173 K N -1.611 118.855 120.400 0.110 0.000 2.034 173 K HA -0.231 4.095 4.320 0.010 0.000 0.214 173 K C 1.772 178.411 176.600 0.065 0.000 1.051 173 K CA 2.280 58.617 56.287 0.083 0.000 0.931 173 K CB -1.577 30.969 32.500 0.076 0.000 0.715 173 K HN 0.252 nan 8.250 nan 0.000 0.446 174 T N 0.995 115.587 114.554 0.063 0.000 2.720 174 T HA -0.136 4.220 4.350 0.010 0.000 0.268 174 T C 2.148 176.871 174.700 0.039 0.000 1.037 174 T CA 1.567 63.691 62.100 0.039 0.000 1.144 174 T CB -0.452 68.435 68.868 0.032 0.000 0.864 174 T HN 0.521 nan 8.240 nan 0.000 0.444 175 A N 0.948 123.797 122.820 0.048 0.000 1.902 175 A HA -0.061 4.265 4.320 0.010 0.000 0.217 175 A C 2.586 180.197 177.584 0.046 0.000 1.181 175 A CA 1.447 53.509 52.037 0.041 0.000 0.623 175 A CB -1.003 18.022 19.000 0.040 0.000 0.818 175 A HN 0.368 nan 8.150 nan 0.000 0.443 176 V N 0.240 120.184 119.914 0.050 0.000 2.255 176 V HA -0.292 3.834 4.120 0.010 0.000 0.247 176 V C 2.780 178.911 176.094 0.062 0.000 1.051 176 V CA 2.132 64.463 62.300 0.052 0.000 1.018 176 V CB -0.853 31.003 31.823 0.054 0.000 0.641 176 V HN 0.576 nan 8.190 nan 0.000 0.445 177 Q N -0.576 119.264 119.800 0.068 0.000 2.046 177 Q HA -0.103 4.243 4.340 0.010 0.000 0.200 177 Q C 2.211 178.276 176.000 0.109 0.000 0.975 177 Q CA 1.661 57.516 55.803 0.088 0.000 0.836 177 Q CB -0.607 28.178 28.738 0.079 0.000 0.896 177 Q HN 0.589 nan 8.270 nan 0.000 0.428 178 M N 0.473 120.113 119.600 0.067 0.000 2.144 178 M HA -0.181 4.305 4.480 0.010 0.000 0.260 178 M C 2.216 178.586 176.300 0.118 0.000 1.067 178 M CA 1.747 57.077 55.300 0.051 0.000 1.095 178 M CB -0.469 32.130 32.600 -0.003 0.000 1.365 178 M HN 0.216 nan 8.290 nan 0.000 0.406 179 A N -0.286 122.592 122.820 0.097 0.000 1.930 179 A HA -0.063 4.263 4.320 0.010 0.000 0.217 179 A C 2.220 179.882 177.584 0.130 0.000 1.175 179 A CA 1.391 53.489 52.037 0.102 0.000 0.627 179 A CB -0.792 18.248 19.000 0.067 0.000 0.815 179 A HN 0.298 nan 8.150 nan 0.000 0.443 180 V N -1.214 118.771 119.914 0.118 0.000 2.229 180 V HA -0.219 3.907 4.120 0.010 0.000 0.243 180 V C 2.223 178.417 176.094 0.167 0.000 1.042 180 V CA 2.010 64.365 62.300 0.092 0.000 1.000 180 V CB -1.143 30.713 31.823 0.056 0.000 0.637 180 V HN 0.606 nan 8.190 nan 0.000 0.446 181 F N 0.522 120.499 119.950 0.046 0.000 2.176 181 F HA -0.270 4.263 4.527 0.011 0.000 0.301 181 F C 2.009 177.848 175.800 0.066 0.000 1.071 181 F CA 1.770 59.806 58.000 0.061 0.000 1.289 181 F CB -0.278 38.755 39.000 0.055 0.000 1.028 181 F HN 0.091 nan 8.300 nan 0.000 0.494 182 I N -1.234 119.552 120.570 0.360 0.000 2.500 182 I HA -0.239 3.937 4.170 0.010 0.000 0.252 182 I C 2.472 178.673 176.117 0.140 0.000 1.142 182 I CA 1.156 62.606 61.300 0.250 0.000 1.451 182 I CB -0.673 37.446 38.000 0.199 0.000 1.093 182 I HN 0.220 nan 8.210 nan 0.000 0.430 183 H N 1.261 120.357 119.070 0.043 0.000 2.482 183 H HA -0.001 4.561 4.556 0.010 0.000 0.286 183 H C 1.682 176.997 175.328 -0.021 0.000 1.017 183 H CA 1.017 57.069 56.048 0.007 0.000 1.322 183 H CB 0.253 30.013 29.762 -0.004 0.000 1.426 183 H HN 0.259 nan 8.280 nan 0.000 0.546 184 N N 0.869 119.636 118.700 0.112 0.000 2.173 184 N HA -0.090 4.656 4.740 0.010 0.000 0.184 184 N C 1.807 177.297 175.510 -0.033 0.000 1.025 184 N CA 0.757 53.840 53.050 0.055 0.000 0.852 184 N CB 0.007 38.505 38.487 0.017 0.000 0.998 184 N HN 0.254 nan 8.380 nan 0.000 0.427 185 K N 1.500 121.831 120.400 -0.115 0.000 2.283 185 K HA -0.058 4.268 4.320 0.010 0.000 0.202 185 K C 0.663 177.221 176.600 -0.070 0.000 1.048 185 K CA 0.116 56.327 56.287 -0.127 0.000 0.948 185 K CB -0.369 31.995 32.500 -0.227 0.000 0.742 185 K HN 0.243 nan 8.250 nan 0.000 0.458 186 K N 2.759 123.113 120.400 -0.076 0.000 2.320 186 K HA -0.071 4.255 4.320 0.010 0.000 0.273 186 K C -0.135 176.411 176.600 -0.090 0.000 1.146 186 K CA 0.202 56.437 56.287 -0.087 0.000 1.144 186 K CB 0.229 32.636 32.500 -0.155 0.000 0.878 186 K HN 0.006 nan 8.250 nan 0.000 0.458 187 R N 2.886 123.356 120.500 -0.050 0.000 2.747 187 R HA 0.038 4.384 4.340 0.010 0.000 0.278 187 R C 0.368 176.649 176.300 -0.031 0.000 1.153 187 R CA -0.109 55.973 56.100 -0.031 0.000 1.206 187 R CB 0.337 30.624 30.300 -0.022 0.000 1.161 187 R HN 0.475 nan 8.270 nan 0.000 0.589 188 K N 0.443 120.840 120.400 -0.005 0.000 3.129 188 K HA 0.133 4.459 4.320 0.010 0.000 0.224 188 K C 0.071 176.673 176.600 0.004 0.000 1.249 188 K CA 0.425 56.711 56.287 -0.002 0.000 1.177 188 K CB -0.108 32.401 32.500 0.015 0.000 1.393 188 K HN 0.825 nan 8.250 nan 0.000 0.459 189 G N 0.251 109.049 108.800 -0.004 0.000 2.669 189 G HA2 -0.202 3.765 3.960 0.010 0.000 0.250 189 G HA3 -0.202 3.765 3.960 0.010 0.000 0.250 189 G C 0.100 174.999 174.900 -0.002 0.000 1.247 189 G CA -0.429 44.670 45.100 -0.001 0.000 0.958 189 G HN 0.642 nan 8.290 nan 0.000 0.559 190 G N -1.231 107.570 108.800 0.002 0.000 4.002 190 G HA2 0.611 4.577 3.960 0.010 0.000 0.280 190 G HA3 0.611 4.577 3.960 0.010 0.000 0.280 190 G C -0.252 174.650 174.900 0.003 0.000 3.418 190 G CA 0.708 45.806 45.100 -0.002 0.000 0.589 190 G HN 1.605 nan 8.290 nan 0.000 0.283 191 I N 0.584 121.161 120.570 0.011 0.000 3.931 191 I HA 0.367 4.543 4.170 0.010 0.000 0.345 191 I C 1.030 177.166 176.117 0.032 0.000 1.316 191 I CA 0.641 61.950 61.300 0.016 0.000 1.047 191 I CB 0.378 38.388 38.000 0.016 0.000 2.010 191 I HN 0.894 nan 8.210 nan 0.000 0.709 192 G N 0.680 109.502 108.800 0.037 0.000 2.205 192 G HA2 -0.153 3.813 3.960 0.010 0.000 0.180 192 G HA3 -0.153 3.813 3.960 0.010 0.000 0.180 192 G C 0.546 175.553 174.900 0.179 0.000 1.004 192 G CA -0.292 44.855 45.100 0.078 0.000 0.670 192 G HN 0.664 nan 8.290 nan 0.000 0.496 193 G N -0.000 108.877 108.800 0.129 0.000 2.370 193 G HA2 0.552 4.518 3.960 0.010 0.000 0.272 193 G HA3 0.552 4.518 3.960 0.010 0.000 0.272 193 G C 0.082 175.116 174.900 0.223 0.000 1.208 193 G CA -0.241 44.974 45.100 0.191 0.000 0.856 193 G HN 0.162 nan 8.290 nan 0.000 0.500 194 Y N 0.665 120.953 120.300 -0.020 0.000 2.421 194 Y HA 0.583 5.140 4.550 0.011 0.000 0.366 194 Y C 1.210 177.093 175.900 -0.029 0.000 1.360 194 Y CA -1.178 56.909 58.100 -0.021 0.000 1.663 194 Y CB 0.768 39.217 38.460 -0.019 0.000 1.677 194 Y HN 0.617 nan 8.280 nan 0.000 0.584 195 S N -0.973 114.824 115.700 0.161 0.000 2.542 195 S HA 0.658 5.135 4.470 0.010 0.000 0.293 195 S C 0.564 175.211 174.600 0.079 0.000 1.089 195 S CA -0.396 57.840 58.200 0.061 0.000 0.961 195 S CB 1.661 64.870 63.200 0.014 0.000 1.062 195 S HN 0.820 nan 8.310 nan 0.000 0.483 196 A N 2.385 125.238 122.820 0.055 0.000 1.971 196 A HA -0.010 4.316 4.320 0.010 0.000 0.222 196 A C 2.093 179.758 177.584 0.135 0.000 1.182 196 A CA 2.268 54.367 52.037 0.102 0.000 0.649 196 A CB -1.758 17.342 19.000 0.166 0.000 0.818 196 A HN 1.404 nan 8.150 nan 0.000 0.458 197 G N -1.116 107.782 108.800 0.163 0.000 2.470 197 G HA2 -0.103 3.863 3.960 0.010 0.000 0.220 197 G HA3 -0.103 3.863 3.960 0.010 0.000 0.220 197 G C 1.389 176.341 174.900 0.086 0.000 1.121 197 G CA 0.983 46.187 45.100 0.172 0.000 0.766 197 G HN 0.721 nan 8.290 nan 0.000 0.553 198 E N -0.167 120.090 120.200 0.095 0.000 2.132 198 E HA 0.087 4.443 4.350 0.010 0.000 0.193 198 E C 2.656 179.319 176.600 0.105 0.000 0.951 198 E CA -0.291 56.192 56.400 0.137 0.000 0.843 198 E CB 0.032 29.871 29.700 0.231 0.000 0.807 198 E HN 0.215 nan 8.360 nan 0.000 0.467 199 R N 0.959 121.492 120.500 0.055 0.000 2.091 199 R HA -0.129 4.217 4.340 0.010 0.000 0.238 199 R C 2.503 178.735 176.300 -0.114 0.000 1.136 199 R CA 1.191 57.253 56.100 -0.064 0.000 0.959 199 R CB -0.458 29.798 30.300 -0.073 0.000 0.856 199 R HN 0.212 nan 8.270 nan 0.000 0.437 200 I N 0.579 121.037 120.570 -0.187 0.000 2.142 200 I HA -0.283 3.893 4.170 0.010 0.000 0.240 200 I C 1.980 177.965 176.117 -0.219 0.000 1.078 200 I CA 1.403 62.458 61.300 -0.408 0.000 1.343 200 I CB -0.020 37.476 38.000 -0.841 0.000 1.046 200 I HN -0.057 nan 8.210 nan 0.000 0.405 201 V N 1.285 121.161 119.914 -0.064 0.000 2.332 201 V HA -0.317 3.809 4.120 0.010 0.000 0.248 201 V C 2.153 178.260 176.094 0.021 0.000 1.055 201 V CA 2.214 64.549 62.300 0.057 0.000 1.038 201 V CB -0.940 30.936 31.823 0.089 0.000 0.651 201 V HN 0.480 nan 8.190 nan 0.000 0.450 202 D N 0.121 120.523 120.400 0.004 0.000 2.078 202 D HA -0.123 4.523 4.640 0.010 0.000 0.193 202 D C 2.129 178.412 176.300 -0.028 0.000 0.990 202 D CA 1.493 55.490 54.000 -0.005 0.000 0.827 202 D CB -0.283 40.492 40.800 -0.042 0.000 0.975 202 D HN 0.378 nan 8.370 nan 0.000 0.451 203 I N 0.951 121.486 120.570 -0.057 0.000 2.151 203 I HA -0.273 3.903 4.170 0.010 0.000 0.243 203 I C 2.481 178.588 176.117 -0.016 0.000 1.080 203 I CA 1.004 62.277 61.300 -0.045 0.000 1.339 203 I CB -0.247 37.723 38.000 -0.050 0.000 1.039 203 I HN -0.004 nan 8.210 nan 0.000 0.409 204 I N 0.578 121.138 120.570 -0.017 0.000 2.353 204 I HA -0.221 3.955 4.170 0.010 0.000 0.248 204 I C 2.823 178.958 176.117 0.030 0.000 1.119 204 I CA 1.076 62.394 61.300 0.029 0.000 1.417 204 I CB -0.499 37.546 38.000 0.074 0.000 1.078 204 I HN 0.176 nan 8.210 nan 0.000 0.421 205 A N 0.997 123.830 122.820 0.022 0.000 1.940 205 A HA -0.260 4.066 4.320 0.010 0.000 0.219 205 A C 2.450 180.041 177.584 0.012 0.000 1.176 205 A CA 2.581 54.629 52.037 0.017 0.000 0.631 205 A CB -1.125 17.885 19.000 0.017 0.000 0.814 205 A HN 0.534 nan 8.150 nan 0.000 0.446 206 T N -2.753 111.804 114.554 0.006 0.000 2.942 206 T HA -0.109 4.247 4.350 0.010 0.000 0.265 206 T C 1.519 176.224 174.700 0.008 0.000 1.062 206 T CA 1.645 63.747 62.100 0.003 0.000 1.139 206 T CB -0.351 68.513 68.868 -0.007 0.000 0.883 206 T HN 0.401 nan 8.240 nan 0.000 0.468 207 D N 1.130 121.539 120.400 0.015 0.000 2.144 207 D HA -0.003 4.643 4.640 0.010 0.000 0.200 207 D C 1.936 178.250 176.300 0.023 0.000 0.978 207 D CA 0.903 54.916 54.000 0.022 0.000 0.833 207 D CB -0.423 40.398 40.800 0.037 0.000 0.961 207 D HN 0.551 nan 8.370 nan 0.000 0.470 208 I N -0.114 120.470 120.570 0.024 0.000 2.286 208 I HA -0.219 3.957 4.170 0.010 0.000 0.248 208 I C 2.280 178.406 176.117 0.015 0.000 1.115 208 I CA 0.799 62.111 61.300 0.020 0.000 1.392 208 I CB -0.281 37.730 38.000 0.017 0.000 1.065 208 I HN 0.085 nan 8.210 nan 0.000 0.418 209 Q N 0.785 120.592 119.800 0.012 0.000 2.167 209 Q HA -0.134 4.212 4.340 0.010 0.000 0.202 209 Q C 2.101 178.106 176.000 0.010 0.000 0.970 209 Q CA 1.995 57.804 55.803 0.010 0.000 0.855 209 Q CB -0.402 28.341 28.738 0.007 0.000 0.911 209 Q HN 0.411 nan 8.270 nan 0.000 0.438 210 T N 0.306 114.866 114.554 0.010 0.000 2.737 210 T HA -0.076 4.280 4.350 0.010 0.000 0.265 210 T C 1.527 176.234 174.700 0.012 0.000 1.038 210 T CA 1.369 63.474 62.100 0.009 0.000 1.144 210 T CB -0.080 68.792 68.868 0.008 0.000 0.866 210 T HN 0.310 nan 8.240 nan 0.000 0.434 211 K N 0.897 121.305 120.400 0.014 0.000 2.063 211 K HA -0.107 4.219 4.320 0.010 0.000 0.208 211 K C 2.459 179.068 176.600 0.015 0.000 1.048 211 K CA 0.944 57.240 56.287 0.016 0.000 0.928 211 K CB -0.109 32.402 32.500 0.018 0.000 0.713 211 K HN 0.175 nan 8.250 nan 0.000 0.442 212 E N 1.306 121.514 120.200 0.014 0.000 2.070 212 E HA -0.189 4.167 4.350 0.010 0.000 0.197 212 E C 2.013 178.623 176.600 0.016 0.000 1.004 212 E CA 1.324 57.732 56.400 0.014 0.000 0.805 212 E CB -0.157 29.551 29.700 0.012 0.000 0.744 212 E HN 0.281 nan 8.360 nan 0.000 0.451 213 L N 0.345 121.577 121.223 0.015 0.000 2.093 213 L HA -0.199 4.147 4.340 0.010 0.000 0.208 213 L C 2.747 179.628 176.870 0.018 0.000 1.085 213 L CA 0.998 55.848 54.840 0.016 0.000 0.755 213 L CB -0.333 41.733 42.059 0.012 0.000 0.904 213 L HN 0.148 nan 8.230 nan 0.000 0.435 214 Q N 0.232 120.042 119.800 0.017 0.000 2.002 214 Q HA -0.238 4.108 4.340 0.010 0.000 0.204 214 Q C 2.248 178.262 176.000 0.022 0.000 0.988 214 Q CA 1.725 57.538 55.803 0.018 0.000 0.843 214 Q CB -0.076 28.671 28.738 0.015 0.000 0.908 214 Q HN 0.425 nan 8.270 nan 0.000 0.420 215 K N 0.461 120.874 120.400 0.021 0.000 2.152 215 K HA -0.231 4.095 4.320 0.010 0.000 0.206 215 K C 2.120 178.739 176.600 0.032 0.000 1.048 215 K CA 1.265 57.566 56.287 0.024 0.000 0.933 215 K CB -0.120 32.392 32.500 0.021 0.000 0.721 215 K HN 0.189 nan 8.250 nan 0.000 0.447 216 Q N 0.805 120.623 119.800 0.029 0.000 2.124 216 Q HA -0.097 4.249 4.340 0.010 0.000 0.202 216 Q C 1.893 177.918 176.000 0.041 0.000 0.977 216 Q CA 1.305 57.129 55.803 0.033 0.000 0.850 216 Q CB 0.083 28.838 28.738 0.028 0.000 0.901 216 Q HN 0.331 nan 8.270 nan 0.000 0.429 217 I N -0.585 120.008 120.570 0.038 0.000 2.400 217 I HA -0.175 4.002 4.170 0.010 0.000 0.248 217 I C 2.267 178.413 176.117 0.050 0.000 1.109 217 I CA 1.347 62.672 61.300 0.042 0.000 1.425 217 I CB -0.407 37.612 38.000 0.033 0.000 1.094 217 I HN 0.323 nan 8.210 nan 0.000 0.425 218 T N -1.069 113.511 114.554 0.044 0.000 2.867 218 T HA -0.200 4.156 4.350 0.010 0.000 0.268 218 T C 1.863 176.603 174.700 0.066 0.000 1.057 218 T CA 1.026 63.154 62.100 0.046 0.000 1.136 218 T CB -0.261 68.626 68.868 0.033 0.000 0.874 218 T HN 0.266 nan 8.240 nan 0.000 0.466 219 K N 0.469 120.914 120.400 0.074 0.000 2.057 219 K HA 0.001 4.327 4.320 0.010 0.000 0.206 219 K C 2.213 178.928 176.600 0.191 0.000 1.050 219 K CA 0.942 57.295 56.287 0.109 0.000 0.935 219 K CB -0.231 32.327 32.500 0.096 0.000 0.715 219 K HN 0.282 nan 8.250 nan 0.000 0.439 220 I N 1.530 122.185 120.570 0.143 0.000 2.546 220 I HA -0.190 3.987 4.170 0.010 0.000 0.255 220 I C 1.746 177.981 176.117 0.196 0.000 1.163 220 I CA 1.183 62.566 61.300 0.139 0.000 1.457 220 I CB -0.315 37.706 38.000 0.035 0.000 1.092 220 I HN 0.340 nan 8.210 nan 0.000 0.434 221 Q N 0.212 120.096 119.800 0.140 0.000 2.224 221 Q HA -0.158 4.188 4.340 0.010 0.000 0.203 221 Q C 1.712 177.787 176.000 0.125 0.000 0.970 221 Q CA 1.049 56.917 55.803 0.108 0.000 0.865 221 Q CB -0.701 28.076 28.738 0.064 0.000 0.922 221 Q HN 0.638 nan 8.270 nan 0.000 0.445 222 N N -0.331 118.455 118.700 0.143 0.000 2.258 222 N HA -0.117 4.630 4.740 0.010 0.000 0.187 222 N C -0.283 175.203 175.510 -0.040 0.000 1.012 222 N CA 0.250 53.319 53.050 0.031 0.000 0.870 222 N CB -0.055 38.413 38.487 -0.031 0.000 0.977 222 N HN 0.107 nan 8.380 nan 0.000 0.434 223 F N 1.431 121.376 119.950 -0.009 0.000 2.420 223 F HA 0.280 4.812 4.527 0.009 0.000 0.352 223 F C 0.584 176.367 175.800 -0.028 0.000 1.108 223 F CA -0.893 57.100 58.000 -0.012 0.000 1.162 223 F CB 0.736 39.730 39.000 -0.010 0.000 1.118 223 F HN -0.228 nan 8.300 nan 0.000 0.510 224 R N 2.533 123.078 120.500 0.076 0.000 2.540 224 R HA 0.719 5.065 4.340 0.010 0.000 0.287 224 R C -0.969 175.278 176.300 -0.089 0.000 0.980 224 R CA -0.952 55.124 56.100 -0.039 0.000 0.966 224 R CB 1.451 31.684 30.300 -0.113 0.000 1.106 224 R HN 0.382 nan 8.270 nan 0.000 0.480 225 V N 2.589 122.402 119.914 -0.167 0.000 2.680 225 V HA 0.489 4.615 4.120 0.010 0.000 0.309 225 V C -0.961 174.999 176.094 -0.224 0.000 1.052 225 V CA -0.891 61.352 62.300 -0.095 0.000 0.908 225 V CB 1.688 33.546 31.823 0.059 0.000 1.001 225 V HN 0.570 nan 8.190 nan 0.000 0.431 226 Y N 3.470 123.964 120.300 0.323 0.000 2.468 226 Y HA 0.817 5.373 4.550 0.010 0.000 0.342 226 Y C -0.248 176.016 175.900 0.606 0.000 1.021 226 Y CA -0.641 57.683 58.100 0.373 0.000 1.079 226 Y CB 2.028 40.623 38.460 0.224 0.000 1.226 226 Y HN 0.753 nan 8.280 nan 0.000 0.460 227 Y N -0.651 119.951 120.300 0.503 0.000 2.750 227 Y HA 0.814 5.367 4.550 0.006 0.000 0.335 227 Y C -0.900 174.959 175.900 -0.067 0.000 1.252 227 Y CA -2.039 56.193 58.100 0.220 0.000 1.064 227 Y CB 1.241 39.763 38.460 0.103 0.000 1.321 227 Y HN 0.666 nan 8.280 nan 0.000 0.451 228 R N -0.367 119.960 120.500 -0.289 0.000 3.768 228 R HA 0.648 4.994 4.340 0.010 0.000 0.220 228 R C -1.241 174.958 176.300 -0.169 0.000 1.021 228 R CA -0.402 55.461 56.100 -0.395 0.000 0.793 228 R CB 0.548 30.387 30.300 -0.768 0.000 1.507 228 R HN 0.581 nan 8.270 nan 0.000 0.397 229 D N -0.022 120.251 120.400 -0.212 0.000 2.906 229 D HA 0.127 4.773 4.640 0.010 0.000 0.162 229 D C -0.224 175.999 176.300 -0.127 0.000 1.360 229 D CA -0.152 53.781 54.000 -0.112 0.000 1.565 229 D CB -0.262 40.499 40.800 -0.066 0.000 1.429 229 D HN 0.289 nan 8.370 nan 0.000 0.185 230 S N 0.006 115.642 115.700 -0.106 0.000 2.645 230 S HA 0.168 4.644 4.470 0.010 0.000 0.266 230 S C 0.866 175.400 174.600 -0.110 0.000 1.258 230 S CA -0.409 57.740 58.200 -0.084 0.000 0.990 230 S CB 0.775 63.942 63.200 -0.055 0.000 0.967 230 S HN 0.279 nan 8.310 nan 0.000 0.556 231 R N 1.796 122.254 120.500 -0.071 0.000 2.346 231 R HA 0.215 4.561 4.340 0.010 0.000 0.208 231 R C 0.437 176.713 176.300 -0.040 0.000 1.052 231 R CA 0.717 56.786 56.100 -0.053 0.000 1.116 231 R CB -0.544 29.748 30.300 -0.014 0.000 1.003 231 R HN 0.392 nan 8.270 nan 0.000 0.482 232 N N -0.316 118.351 118.700 -0.055 0.000 2.159 232 N HA 0.099 4.845 4.740 0.010 0.000 0.217 232 N C -0.521 174.957 175.510 -0.054 0.000 1.223 232 N CA -0.022 53.005 53.050 -0.038 0.000 0.896 232 N CB 0.935 39.406 38.487 -0.027 0.000 1.064 232 N HN 0.079 nan 8.380 nan 0.000 0.518 233 S N 0.589 116.229 115.700 -0.099 0.000 2.713 233 S HA 0.526 5.003 4.470 0.010 0.000 0.277 233 S C 0.235 174.745 174.600 -0.150 0.000 1.168 233 S CA -0.482 57.647 58.200 -0.119 0.000 0.994 233 S CB 1.405 64.517 63.200 -0.147 0.000 1.054 233 S HN 0.042 nan 8.310 nan 0.000 0.555 234 L N 0.625 121.769 121.223 -0.132 0.000 2.334 234 L HA 0.442 4.789 4.340 0.010 0.000 0.275 234 L C -1.029 175.752 176.870 -0.148 0.000 1.036 234 L CA -0.653 54.139 54.840 -0.079 0.000 0.807 234 L CB 0.819 42.870 42.059 -0.013 0.000 1.231 234 L HN 0.667 nan 8.230 nan 0.000 0.438 235 W N 2.819 124.067 121.300 -0.087 0.000 2.266 235 W HA 0.325 4.990 4.660 0.008 0.000 0.317 235 W C 0.128 176.559 176.519 -0.148 0.000 1.310 235 W CA -0.214 57.063 57.345 -0.113 0.000 1.207 235 W CB 0.351 29.787 29.460 -0.040 0.000 1.199 235 W HN 0.270 nan 8.180 nan 0.000 0.544 236 K N 2.396 122.708 120.400 -0.146 0.000 2.258 236 K HA 0.892 5.218 4.320 0.010 0.000 0.236 236 K C 0.315 176.929 176.600 0.022 0.000 1.008 236 K CA -0.812 55.376 56.287 -0.164 0.000 0.869 236 K CB 1.885 34.133 32.500 -0.420 0.000 1.171 236 K HN 0.667 nan 8.250 nan 0.000 0.447 237 G N 0.854 109.725 108.800 0.118 0.000 2.331 237 G HA2 -0.068 3.898 3.960 0.010 0.000 0.479 237 G HA3 -0.068 3.898 3.960 0.010 0.000 0.479 237 G C -2.847 172.150 174.900 0.162 0.000 1.262 237 G CA -1.149 44.027 45.100 0.126 0.000 1.029 237 G HN 0.498 nan 8.290 nan 0.000 0.487 238 P HA 0.554 nan 4.420 nan 0.000 0.275 238 P C 0.308 177.537 177.300 -0.117 0.000 1.276 238 P CA 0.796 63.694 63.100 -0.336 0.000 0.782 238 P CB 0.882 32.394 31.700 -0.313 0.000 0.851 239 A N 4.942 127.730 122.820 -0.055 0.000 2.259 239 A HA 0.391 4.717 4.320 0.010 0.000 0.278 239 A C 0.270 177.843 177.584 -0.018 0.000 1.107 239 A CA -0.525 51.527 52.037 0.026 0.000 0.828 239 A CB 0.436 19.494 19.000 0.097 0.000 1.111 239 A HN 0.519 nan 8.150 nan 0.000 0.498 240 K N 0.228 120.629 120.400 0.002 0.000 2.185 240 K HA 0.410 4.736 4.320 0.010 0.000 0.269 240 K C -1.086 175.527 176.600 0.022 0.000 0.987 240 K CA -0.708 55.589 56.287 0.016 0.000 0.865 240 K CB 1.671 34.186 32.500 0.025 0.000 1.090 240 K HN 0.477 nan 8.250 nan 0.000 0.450 241 L N 3.415 124.667 121.223 0.048 0.000 2.453 241 L HA -0.030 4.316 4.340 0.010 0.000 0.272 241 L C 0.341 177.237 176.870 0.043 0.000 1.182 241 L CA 0.375 55.239 54.840 0.039 0.000 0.858 241 L CB 0.349 42.434 42.059 0.043 0.000 1.120 241 L HN 0.664 nan 8.230 nan 0.000 0.474 242 L N 4.635 125.890 121.223 0.053 0.000 2.515 242 L HA 0.389 4.735 4.340 0.010 0.000 0.202 242 L C -0.548 176.427 176.870 0.174 0.000 1.056 242 L CA 0.579 55.472 54.840 0.088 0.000 0.847 242 L CB -0.165 41.938 42.059 0.074 0.000 1.131 242 L HN 0.750 nan 8.230 nan 0.000 0.484 243 W N -0.374 120.892 121.300 -0.058 0.000 3.118 243 W HA 0.504 5.169 4.660 0.009 0.000 0.328 243 W C -1.187 175.293 176.519 -0.066 0.000 1.239 243 W CA -1.100 56.208 57.345 -0.062 0.000 1.176 243 W CB 1.117 30.547 29.460 -0.049 0.000 1.433 243 W HN -0.271 nan 8.180 nan 0.000 0.562 244 K N 3.262 123.180 120.400 -0.803 0.000 2.581 244 K HA 0.663 4.989 4.320 0.010 0.000 0.249 244 K C -0.711 175.103 176.600 -1.311 0.000 0.966 244 K CA -0.402 55.440 56.287 -0.741 0.000 0.811 244 K CB 1.275 33.510 32.500 -0.442 0.000 1.223 244 K HN 0.844 nan 8.250 nan 0.000 0.438 245 G N 1.880 109.988 108.800 -1.153 0.000 2.338 245 G HA2 0.185 4.151 3.960 0.010 0.000 0.295 245 G HA3 0.185 4.151 3.960 0.010 0.000 0.295 245 G C -1.150 173.574 174.900 -0.294 0.000 1.461 245 G CA -0.687 43.865 45.100 -0.914 0.000 0.817 245 G HN 0.619 nan 8.290 nan 0.000 0.556 246 E N -1.189 118.973 120.200 -0.064 0.000 2.403 246 E HA -0.200 4.156 4.350 0.010 0.000 0.241 246 E C 1.521 178.145 176.600 0.039 0.000 1.201 246 E CA 1.734 58.173 56.400 0.064 0.000 0.721 246 E CB -1.195 28.628 29.700 0.206 0.000 1.245 246 E HN 2.476 nan 8.360 nan 0.000 0.392 247 G N -2.028 106.762 108.800 -0.017 0.000 2.184 247 G HA2 -0.266 3.700 3.960 0.010 0.000 0.264 247 G HA3 -0.266 3.700 3.960 0.010 0.000 0.264 247 G C 0.270 175.175 174.900 0.008 0.000 0.975 247 G CA 0.391 45.488 45.100 -0.005 0.000 0.642 247 G HN 1.012 nan 8.290 nan 0.000 0.536 248 A N -1.424 121.408 122.820 0.019 0.000 2.387 248 A HA 0.955 5.281 4.320 0.010 0.000 0.298 248 A C -0.510 177.086 177.584 0.020 0.000 1.165 248 A CA -0.079 51.986 52.037 0.046 0.000 0.814 248 A CB 2.096 21.159 19.000 0.105 0.000 1.357 248 A HN 1.208 nan 8.150 nan 0.000 0.443 249 V N -0.051 119.889 119.914 0.042 0.000 2.735 249 V HA 0.535 4.662 4.120 0.010 0.000 0.310 249 V C -0.834 175.306 176.094 0.076 0.000 1.061 249 V CA -0.522 61.795 62.300 0.029 0.000 0.913 249 V CB 1.795 33.621 31.823 0.006 0.000 1.005 249 V HN 0.637 nan 8.190 nan 0.000 0.428 250 V N 5.776 125.770 119.914 0.133 0.000 2.378 250 V HA 0.563 4.689 4.120 0.010 0.000 0.288 250 V C -0.354 175.757 176.094 0.029 0.000 1.016 250 V CA -0.359 62.000 62.300 0.098 0.000 0.840 250 V CB 1.354 33.278 31.823 0.167 0.000 0.994 250 V HN 0.798 nan 8.190 nan 0.000 0.431 251 I N 2.194 122.726 120.570 -0.063 0.000 2.797 251 I HA 0.666 4.842 4.170 0.010 0.000 0.307 251 I C -0.350 175.715 176.117 -0.087 0.000 1.033 251 I CA -0.799 60.449 61.300 -0.087 0.000 1.071 251 I CB 1.835 39.731 38.000 -0.172 0.000 1.255 251 I HN 0.627 nan 8.210 nan 0.000 0.445 252 Q N 2.631 122.402 119.800 -0.048 0.000 2.430 252 Q HA 0.213 4.559 4.340 0.010 0.000 0.245 252 Q C -0.227 175.763 176.000 -0.018 0.000 1.021 252 Q CA -0.260 55.526 55.803 -0.029 0.000 0.867 252 Q CB 1.050 29.784 28.738 -0.006 0.000 1.210 252 Q HN 0.873 nan 8.270 nan 0.000 0.487 253 D N 3.774 124.164 120.400 -0.016 0.000 2.269 253 D HA -0.057 4.589 4.640 0.010 0.000 0.208 253 D C 0.500 176.837 176.300 0.062 0.000 0.963 253 D CA 1.615 55.648 54.000 0.055 0.000 0.864 253 D CB 0.426 41.301 40.800 0.125 0.000 0.936 253 D HN 0.817 nan 8.370 nan 0.000 0.505 254 N N -3.147 115.575 118.700 0.036 0.000 2.551 254 N HA -0.103 4.643 4.740 0.010 0.000 0.308 254 N C -0.007 175.515 175.510 0.021 0.000 0.661 254 N CA 0.545 53.614 53.050 0.033 0.000 1.102 254 N CB -0.430 38.082 38.487 0.041 0.000 2.103 254 N HN -0.064 nan 8.380 nan 0.000 1.533 255 S N -0.129 115.582 115.700 0.019 0.000 2.733 255 S HA 0.311 4.788 4.470 0.010 0.000 0.247 255 S C -1.490 173.114 174.600 0.006 0.000 1.043 255 S CA -0.352 57.855 58.200 0.011 0.000 1.066 255 S CB 0.306 63.513 63.200 0.012 0.000 1.045 255 S HN 0.258 nan 8.310 nan 0.000 0.586 256 D N 1.839 122.243 120.400 0.007 0.000 2.248 256 D HA 0.341 4.987 4.640 0.010 0.000 0.246 256 D C -0.653 175.634 176.300 -0.021 0.000 1.027 256 D CA -0.373 53.626 54.000 -0.003 0.000 0.853 256 D CB 1.496 42.300 40.800 0.008 0.000 1.243 256 D HN 0.171 nan 8.370 nan 0.000 0.462 257 I N 2.433 122.985 120.570 -0.030 0.000 2.307 257 I HA 0.165 4.341 4.170 0.010 0.000 0.287 257 I C 0.535 176.618 176.117 -0.058 0.000 1.054 257 I CA -0.275 60.999 61.300 -0.042 0.000 1.218 257 I CB 0.182 38.159 38.000 -0.038 0.000 1.398 257 I HN 0.015 nan 8.210 nan 0.000 0.475 258 K N 4.582 124.924 120.400 -0.096 0.000 2.156 258 K HA 0.677 5.003 4.320 0.010 0.000 0.254 258 K C -0.805 175.728 176.600 -0.110 0.000 0.950 258 K CA -0.783 55.432 56.287 -0.120 0.000 0.849 258 K CB 2.870 35.242 32.500 -0.213 0.000 1.100 258 K HN 0.180 nan 8.250 nan 0.000 0.434 259 V N 2.918 122.789 119.914 -0.071 0.000 2.378 259 V HA 0.270 4.396 4.120 0.010 0.000 0.288 259 V C -0.595 175.481 176.094 -0.031 0.000 1.016 259 V CA -0.794 61.489 62.300 -0.029 0.000 0.840 259 V CB 1.443 33.268 31.823 0.003 0.000 0.994 259 V HN 0.510 nan 8.190 nan 0.000 0.431 260 V N 7.558 127.454 119.914 -0.031 0.000 2.715 260 V HA 0.701 4.827 4.120 0.010 0.000 0.310 260 V C -2.481 173.628 176.094 0.025 0.000 1.054 260 V CA -2.574 59.722 62.300 -0.006 0.000 0.928 260 V CB 3.017 34.831 31.823 -0.015 0.000 1.007 260 V HN 0.721 nan 8.190 nan 0.000 0.437 261 P HA 0.245 nan 4.420 nan 0.000 0.268 261 P C 0.134 177.460 177.300 0.044 0.000 1.204 261 P CA -0.027 63.092 63.100 0.031 0.000 0.768 261 P CB 0.531 32.244 31.700 0.022 0.000 0.842 262 R N 4.555 125.078 120.500 0.037 0.000 2.154 262 R HA -0.230 4.117 4.340 0.010 0.000 0.248 262 R C 2.060 178.407 176.300 0.078 0.000 1.155 262 R CA 2.064 58.190 56.100 0.044 0.000 0.979 262 R CB -0.486 29.824 30.300 0.018 0.000 0.869 262 R HN 0.485 nan 8.270 nan 0.000 0.452 263 R N -0.061 120.481 120.500 0.070 0.000 2.075 263 R HA -0.044 4.302 4.340 0.010 0.000 0.232 263 R C 0.769 177.146 176.300 0.128 0.000 1.126 263 R CA 1.466 57.622 56.100 0.093 0.000 0.963 263 R CB -0.437 29.900 30.300 0.062 0.000 0.858 263 R HN 0.052 nan 8.270 nan 0.000 0.435 264 K N 1.455 121.896 120.400 0.070 0.000 3.165 264 K HA 0.305 4.631 4.320 0.010 0.000 0.270 264 K C -0.598 176.091 176.600 0.147 0.000 1.111 264 K CA 0.020 56.306 56.287 -0.003 0.000 1.216 264 K CB 0.731 33.196 32.500 -0.058 0.000 1.229 264 K HN 0.322 nan 8.250 nan 0.000 0.435 265 A N 1.143 124.152 122.820 0.316 0.000 2.589 265 A HA 0.522 4.848 4.320 0.010 0.000 0.296 265 A C -1.401 176.425 177.584 0.404 0.000 1.062 265 A CA -0.978 51.301 52.037 0.404 0.000 0.686 265 A CB 1.351 20.489 19.000 0.229 0.000 1.282 265 A HN 0.209 nan 8.150 nan 0.000 0.404 266 K N 2.160 122.802 120.400 0.403 0.000 2.541 266 K HA 0.536 4.862 4.320 0.010 0.000 0.250 266 K C -1.122 175.623 176.600 0.241 0.000 0.950 266 K CA -0.596 55.851 56.287 0.266 0.000 0.805 266 K CB 1.788 34.388 32.500 0.166 0.000 1.166 266 K HN 0.586 nan 8.250 nan 0.000 0.430 267 I N 4.423 125.098 120.570 0.176 0.000 2.498 267 I HA 0.549 4.725 4.170 0.010 0.000 0.301 267 I C 0.202 176.424 176.117 0.176 0.000 0.984 267 I CA -1.051 60.353 61.300 0.173 0.000 1.204 267 I CB 0.987 39.087 38.000 0.167 0.000 1.362 267 I HN 0.601 nan 8.210 nan 0.000 0.471 268 I N 1.122 121.793 120.570 0.167 0.000 2.680 268 I HA 0.517 4.693 4.170 0.010 0.000 0.291 268 I C -0.382 175.725 176.117 -0.015 0.000 1.244 268 I CA -0.979 60.382 61.300 0.101 0.000 1.042 268 I CB 2.195 40.267 38.000 0.119 0.000 1.277 268 I HN 0.553 nan 8.210 nan 0.000 0.423 269 R N 3.874 124.289 120.500 -0.141 0.000 2.442 269 R HA 0.111 4.457 4.340 0.010 0.000 0.291 269 R C -0.103 176.048 176.300 -0.249 0.000 1.069 269 R CA -0.052 55.788 56.100 -0.433 0.000 1.022 269 R CB 0.594 30.634 30.300 -0.433 0.000 0.976 269 R HN 0.815 nan 8.270 nan 0.000 0.443 270 D N 0.000 120.241 120.400 -0.266 0.000 6.856 270 D HA 0.000 4.646 4.640 0.010 0.000 0.175 270 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 270 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683