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 2bfk_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSF XXEXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.555 176.600 -0.076 0.000 0.988 32 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 32 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 33 T N 1.131 115.612 114.554 -0.123 0.000 2.879 33 T HA 0.560 4.910 4.350 -0.001 0.000 0.290 33 T C -1.422 173.278 174.700 -0.000 0.000 0.993 33 T CA -0.717 61.353 62.100 -0.050 0.000 0.975 33 T CB 1.527 70.375 68.868 -0.034 0.000 0.981 33 T HN 0.379 nan 8.240 nan 0.000 0.439 34 V N 4.398 124.365 119.914 0.089 0.000 2.577 34 V HA 0.535 4.654 4.120 -0.001 0.000 0.303 34 V C -0.510 175.678 176.094 0.156 0.000 1.042 34 V CA -0.824 61.561 62.300 0.142 0.000 0.872 34 V CB 1.755 33.627 31.823 0.081 0.000 0.998 34 V HN 0.825 nan 8.190 nan 0.000 0.423 35 I N 4.687 125.377 120.570 0.200 0.000 2.412 35 I HA 0.563 4.733 4.170 -0.001 0.000 0.296 35 I C -0.024 176.144 176.117 0.084 0.000 0.987 35 I CA -0.406 60.958 61.300 0.107 0.000 1.180 35 I CB 1.597 39.625 38.000 0.047 0.000 1.340 35 I HN 0.549 nan 8.210 nan 0.000 0.455 36 K N 4.191 124.623 120.400 0.053 0.000 2.482 36 K HA 0.425 4.744 4.320 -0.001 0.000 0.257 36 K C -1.082 175.536 176.600 0.029 0.000 0.969 36 K CA -1.069 55.248 56.287 0.050 0.000 0.842 36 K CB 1.783 34.314 32.500 0.053 0.000 1.359 36 K HN 0.572 nan 8.250 nan 0.000 0.441 37 N N 0.184 118.903 118.700 0.031 0.000 2.364 37 N HA 0.028 4.767 4.740 -0.001 0.000 0.264 37 N C 0.379 175.901 175.510 0.020 0.000 1.263 37 N CA -0.166 52.896 53.050 0.019 0.000 0.959 37 N CB 0.326 38.826 38.487 0.021 0.000 1.204 37 N HN 0.582 nan 8.380 nan 0.000 0.550 38 E N -1.311 118.897 120.200 0.014 0.000 2.204 38 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 38 E C 0.999 177.609 176.600 0.017 0.000 0.989 38 E CA 1.701 58.109 56.400 0.013 0.000 0.824 38 E CB -0.213 29.492 29.700 0.008 0.000 0.756 38 E HN 0.852 nan 8.360 nan 0.000 0.477 39 T N -3.320 111.246 114.554 0.020 0.000 3.067 39 T HA 0.191 4.540 4.350 -0.001 0.000 0.257 39 T C 1.618 176.336 174.700 0.030 0.000 1.105 39 T CA 0.440 62.553 62.100 0.021 0.000 1.104 39 T CB 0.510 69.389 68.868 0.019 0.000 0.925 39 T HN 0.258 nan 8.240 nan 0.000 0.498 40 G N 1.446 110.268 108.800 0.038 0.000 2.159 40 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.256 40 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.256 40 G C 1.004 175.943 174.900 0.064 0.000 0.977 40 G CA 0.947 46.077 45.100 0.049 0.000 0.652 40 G HN 0.909 nan 8.290 nan 0.000 0.531 41 T N -1.631 112.961 114.554 0.063 0.000 3.035 41 T HA 0.448 4.798 4.350 -0.001 0.000 0.268 41 T C 0.990 175.759 174.700 0.115 0.000 1.109 41 T CA 1.165 63.316 62.100 0.084 0.000 1.119 41 T CB 0.292 69.201 68.868 0.069 0.000 0.900 41 T HN 0.598 nan 8.240 nan 0.000 0.503 42 I N 1.146 121.775 120.570 0.098 0.000 2.533 42 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 42 I C -0.846 175.332 176.117 0.102 0.000 1.056 42 I CA -0.810 60.556 61.300 0.110 0.000 1.057 42 I CB 2.429 40.478 38.000 0.081 0.000 1.240 42 I HN 0.004 nan 8.210 nan 0.000 0.423 43 S N 6.240 122.018 115.700 0.130 0.000 2.549 43 S HA 0.723 5.193 4.470 -0.001 0.000 0.280 43 S C -0.717 173.991 174.600 0.180 0.000 1.109 43 S CA -0.565 57.715 58.200 0.134 0.000 0.905 43 S CB 2.377 65.651 63.200 0.123 0.000 1.081 43 S HN 0.379 nan 8.310 nan 0.000 0.477 44 I N 2.052 122.750 120.570 0.213 0.000 2.468 44 I HA 0.417 4.587 4.170 -0.001 0.000 0.285 44 I C -0.198 176.189 176.117 0.450 0.000 1.039 44 I CA -0.003 61.496 61.300 0.332 0.000 1.074 44 I CB 1.973 40.141 38.000 0.281 0.000 1.228 44 I HN 0.504 nan 8.210 nan 0.000 0.436 48 L N 1.900 122.830 121.223 -0.488 0.000 2.357 48 L HA 0.310 4.649 4.340 -0.001 0.000 0.211 48 L C 0.255 176.958 176.870 -0.278 0.000 1.075 48 L CA 0.803 55.464 54.840 -0.298 0.000 0.830 48 L CB 0.048 41.961 42.059 -0.244 0.000 0.996 48 L HN 0.753 nan 8.230 nan 0.000 0.467 49 N N -3.686 114.814 118.700 -0.333 0.000 3.339 49 N HA 0.064 4.804 4.740 -0.001 0.000 0.275 49 N C 0.071 175.485 175.510 -0.159 0.000 1.514 49 N CA -0.683 52.245 53.050 -0.204 0.000 0.879 49 N CB 0.653 39.077 38.487 -0.106 0.000 1.557 49 N HN -0.399 nan 8.380 nan 0.000 0.524 50 K N -0.230 120.164 120.400 -0.011 0.000 2.044 50 K HA -0.121 4.198 4.320 -0.001 0.000 0.224 50 K C 0.247 176.969 176.600 0.203 0.000 1.056 50 K CA 2.372 58.719 56.287 0.100 0.000 0.962 50 K CB -0.619 31.955 32.500 0.123 0.000 0.730 50 K HN 0.639 nan 8.250 nan 0.000 0.453 51 N N -0.693 118.081 118.700 0.123 0.000 2.204 51 N HA 0.091 4.831 4.740 -0.001 0.000 0.219 51 N C -1.198 174.338 175.510 0.043 0.000 1.151 51 N CA 0.039 53.158 53.050 0.116 0.000 0.867 51 N CB 1.248 39.778 38.487 0.071 0.000 1.043 51 N HN -0.079 nan 8.380 nan 0.000 0.516 52 V N 1.443 121.336 119.914 -0.035 0.000 2.407 52 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 52 V C -1.021 175.061 176.094 -0.020 0.000 1.018 52 V CA -0.733 61.496 62.300 -0.117 0.000 0.842 52 V CB 1.095 32.639 31.823 -0.464 0.000 0.996 52 V HN 0.070 nan 8.190 nan 0.000 0.426 53 W N 2.824 124.056 121.300 -0.113 0.000 2.781 53 W HA 0.751 5.410 4.660 -0.001 0.000 0.345 53 W C -0.583 175.918 176.519 -0.031 0.000 1.085 53 W CA -0.889 56.444 57.345 -0.020 0.000 1.198 53 W CB 1.840 31.361 29.460 0.101 0.000 1.423 53 W HN 0.246 nan 8.180 nan 0.000 0.532 54 V N 2.589 122.620 119.914 0.194 0.000 2.398 54 V HA 0.263 4.382 4.120 -0.001 0.000 0.286 54 V C -0.374 175.816 176.094 0.159 0.000 1.026 54 V CA -0.854 61.492 62.300 0.076 0.000 0.868 54 V CB 0.589 32.411 31.823 -0.003 0.000 0.982 54 V HN 0.565 nan 8.190 nan 0.000 0.443 55 H N 1.521 120.642 119.070 0.086 0.000 2.457 55 H HA 0.815 5.370 4.556 -0.001 0.000 0.335 55 H C -0.605 174.756 175.328 0.055 0.000 1.115 55 H CA -0.621 55.476 56.048 0.083 0.000 1.219 55 H CB 1.580 31.378 29.762 0.060 0.000 1.471 55 H HN 0.476 nan 8.280 nan 0.000 0.491 56 T N 3.731 118.420 114.554 0.224 0.000 2.881 56 T HA 0.419 4.768 4.350 -0.001 0.000 0.290 56 T C -0.914 173.926 174.700 0.233 0.000 1.000 56 T CA -0.864 61.341 62.100 0.175 0.000 0.978 56 T CB 1.408 70.352 68.868 0.126 0.000 0.997 56 T HN 0.710 nan 8.240 nan 0.000 0.443 57 E N 1.685 122.056 120.200 0.285 0.000 2.293 57 E HA 0.555 4.904 4.350 -0.001 0.000 0.270 57 E C -0.944 175.936 176.600 0.467 0.000 0.879 57 E CA -0.665 55.937 56.400 0.336 0.000 0.756 57 E CB 1.776 31.694 29.700 0.363 0.000 1.208 57 E HN 0.428 nan 8.360 nan 0.000 0.428 58 L N 1.879 123.289 121.223 0.313 0.000 2.276 58 L HA 0.625 4.964 4.340 -0.001 0.000 0.286 58 L C 0.556 177.466 176.870 0.067 0.000 1.061 58 L CA -0.741 54.234 54.840 0.225 0.000 0.807 58 L CB 1.191 43.324 42.059 0.123 0.000 1.177 58 L HN 0.601 nan 8.230 nan 0.000 0.429 59 G N 1.600 110.246 108.800 -0.257 0.000 2.335 59 G HA2 0.427 4.387 3.960 -0.001 0.000 0.316 59 G HA3 0.427 4.387 3.960 -0.001 0.000 0.316 59 G C -0.564 174.238 174.900 -0.164 0.000 1.129 59 G CA -0.258 44.487 45.100 -0.592 0.000 0.899 59 G HN 0.518 nan 8.290 nan 0.000 0.448 60 S N 1.091 116.622 115.700 -0.281 0.000 2.475 60 S HA 0.660 5.130 4.470 -0.001 0.000 0.281 60 S C -0.703 173.641 174.600 -0.427 0.000 1.198 60 S CA -0.172 57.918 58.200 -0.184 0.000 1.063 60 S CB 0.309 63.408 63.200 -0.168 0.000 0.972 60 S HN 0.425 nan 8.310 nan 0.000 0.486 67 V N 4.018 123.920 119.914 -0.020 0.000 2.370 67 V HA 0.579 4.699 4.120 -0.001 0.000 0.279 67 V C -2.004 174.251 176.094 0.269 0.000 1.029 67 V CA -1.448 60.864 62.300 0.021 0.000 0.870 67 V CB 1.494 33.208 31.823 -0.182 0.000 0.984 67 V HN 0.732 nan 8.190 nan 0.000 0.451 68 P HA 0.359 nan 4.420 nan 0.000 0.286 68 P C -0.735 176.939 177.300 0.623 0.000 1.261 68 P CA -0.373 62.998 63.100 0.451 0.000 0.821 68 P CB 1.946 33.809 31.700 0.271 0.000 1.013 69 S N 2.056 118.007 115.700 0.419 0.000 2.547 69 S HA 0.468 4.937 4.470 -0.001 0.000 0.281 69 S C -0.766 173.765 174.600 -0.115 0.000 1.118 69 S CA -0.719 57.471 58.200 -0.016 0.000 0.947 69 S CB 0.472 63.453 63.200 -0.366 0.000 1.053 69 S HN 0.313 nan 8.310 nan 0.000 0.482 70 N N 1.534 120.074 118.700 -0.267 0.000 2.472 70 N HA 0.789 5.528 4.740 -0.001 0.000 0.289 70 N C 0.068 175.322 175.510 -0.426 0.000 1.156 70 N CA -0.374 52.513 53.050 -0.272 0.000 0.940 70 N CB 1.722 40.091 38.487 -0.196 0.000 1.200 70 N HN 0.828 nan 8.380 nan 0.000 0.511 71 G N -0.537 107.832 108.800 -0.718 0.000 2.663 71 G HA2 0.623 4.582 3.960 -0.001 0.000 0.299 71 G HA3 0.623 4.582 3.960 -0.001 0.000 0.299 71 G C -1.636 172.886 174.900 -0.631 0.000 1.372 71 G CA -0.476 44.126 45.100 -0.830 0.000 0.781 71 G HN 0.327 nan 8.290 nan 0.000 0.491 72 L N -0.462 120.613 121.223 -0.247 0.000 2.323 72 L HA 0.754 5.093 4.340 -0.001 0.000 0.265 72 L C -0.785 176.169 176.870 0.139 0.000 1.012 72 L CA -1.184 53.635 54.840 -0.035 0.000 0.820 72 L CB 2.437 44.460 42.059 -0.061 0.000 1.334 72 L HN 0.292 nan 8.230 nan 0.000 0.427 73 V N 3.309 123.288 119.914 0.107 0.000 2.483 73 V HA 0.442 4.561 4.120 -0.001 0.000 0.297 73 V C -0.433 175.605 176.094 -0.094 0.000 1.027 73 V CA -0.431 61.880 62.300 0.017 0.000 0.855 73 V CB 1.942 33.794 31.823 0.048 0.000 0.995 73 V HN 0.459 nan 8.190 nan 0.000 0.424 74 L N 4.034 125.140 121.223 -0.195 0.000 2.325 74 L HA 0.557 4.896 4.340 -0.001 0.000 0.281 74 L C -0.169 176.512 176.870 -0.315 0.000 1.004 74 L CA -0.517 54.194 54.840 -0.215 0.000 0.823 74 L CB 1.707 43.655 42.059 -0.186 0.000 1.236 74 L HN 0.545 nan 8.230 nan 0.000 0.415 75 N N 2.479 120.970 118.700 -0.348 0.000 2.469 75 N HA 0.223 4.962 4.740 -0.001 0.000 0.239 75 N C -0.460 174.955 175.510 -0.159 0.000 1.053 75 N CA -0.183 52.629 53.050 -0.397 0.000 0.937 75 N CB 0.884 39.047 38.487 -0.541 0.000 1.163 75 N HN 0.690 nan 8.380 nan 0.000 0.509 76 T N -0.375 114.109 114.554 -0.117 0.000 2.940 76 T HA 0.284 4.634 4.350 -0.001 0.000 0.288 76 T C 1.333 176.034 174.700 0.001 0.000 1.033 76 T CA -0.391 61.698 62.100 -0.019 0.000 1.033 76 T CB 0.981 69.868 68.868 0.032 0.000 1.079 76 T HN 0.320 nan 8.240 nan 0.000 0.496 77 S N 0.548 116.266 115.700 0.031 0.000 2.493 77 S HA -0.157 4.312 4.470 -0.001 0.000 0.243 77 S C 1.282 175.903 174.600 0.035 0.000 0.991 77 S CA 1.097 59.316 58.200 0.032 0.000 0.957 77 S CB -0.753 62.469 63.200 0.036 0.000 0.756 77 S HN 0.971 nan 8.310 nan 0.000 0.521 78 K N 0.113 120.541 120.400 0.048 0.000 2.455 78 K HA 0.551 4.871 4.320 -0.001 0.000 0.206 78 K C 0.654 177.277 176.600 0.038 0.000 1.027 78 K CA -0.048 56.274 56.287 0.058 0.000 1.113 78 K CB 0.186 32.746 32.500 0.102 0.000 0.850 78 K HN 0.437 nan 8.250 nan 0.000 0.503 79 G N 0.916 109.715 108.800 -0.001 0.000 2.371 79 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.663 79 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.663 79 G C -1.427 173.411 174.900 -0.104 0.000 1.311 79 G CA -1.032 44.047 45.100 -0.035 0.000 0.985 79 G HN 0.087 nan 8.290 nan 0.000 0.566 80 L N -0.165 120.979 121.223 -0.131 0.000 2.326 80 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 80 L C 0.288 177.022 176.870 -0.227 0.000 1.092 80 L CA -0.943 53.772 54.840 -0.208 0.000 0.810 80 L CB 1.376 43.324 42.059 -0.185 0.000 1.153 80 L HN 0.405 nan 8.230 nan 0.000 0.439 81 V N 4.906 124.639 119.914 -0.302 0.000 2.487 81 V HA 0.453 4.572 4.120 -0.001 0.000 0.298 81 V C 0.076 176.021 176.094 -0.248 0.000 1.028 81 V CA -0.460 61.611 62.300 -0.382 0.000 0.860 81 V CB 1.932 33.303 31.823 -0.754 0.000 0.991 81 V HN 0.524 nan 8.190 nan 0.000 0.427 82 L N 4.487 125.613 121.223 -0.162 0.000 2.334 82 L HA 0.702 5.041 4.340 -0.001 0.000 0.272 82 L C -0.621 176.232 176.870 -0.028 0.000 1.020 82 L CA -1.039 53.767 54.840 -0.057 0.000 0.812 82 L CB 2.110 44.150 42.059 -0.032 0.000 1.264 82 L HN 0.299 nan 8.230 nan 0.000 0.439 83 V N 1.425 121.358 119.914 0.030 0.000 2.334 83 V HA 0.340 4.459 4.120 -0.001 0.000 0.281 83 V C -0.852 175.276 176.094 0.057 0.000 1.016 83 V CA -0.426 61.881 62.300 0.013 0.000 0.832 83 V CB 0.889 32.700 31.823 -0.020 0.000 0.999 83 V HN 0.810 nan 8.190 nan 0.000 0.439 84 D N 2.474 122.898 120.400 0.039 0.000 10.739 84 D HA -0.137 4.502 4.640 -0.001 0.000 0.334 84 D C 0.402 176.754 176.300 0.087 0.000 3.121 84 D CA 1.065 55.078 54.000 0.021 0.000 2.717 84 D CB 0.037 40.811 40.800 -0.044 0.000 1.202 84 D HN 0.761 nan 8.370 nan 0.000 0.937 85 S N 0.377 116.068 115.700 -0.015 0.000 2.389 85 S HA 0.720 5.190 4.470 -0.001 0.000 0.230 85 S C 0.541 175.124 174.600 -0.029 0.000 1.197 85 S CA 0.363 58.537 58.200 -0.044 0.000 1.092 85 S CB 1.634 64.792 63.200 -0.070 0.000 1.050 85 S HN 0.612 nan 8.310 nan 0.000 0.466 86 S N -1.848 113.818 115.700 -0.055 0.000 2.811 86 S HA 0.446 4.915 4.470 -0.001 0.000 0.311 86 S C 0.144 174.727 174.600 -0.029 0.000 1.152 86 S CA -0.735 57.433 58.200 -0.054 0.000 0.864 86 S CB -0.063 63.177 63.200 0.067 0.000 1.226 86 S HN 0.684 nan 8.310 nan 0.000 0.541 87 W N 1.773 123.137 121.300 0.108 0.000 2.325 87 W HA -0.044 4.616 4.660 0.000 0.000 0.299 87 W C 0.788 177.374 176.519 0.112 0.000 1.215 87 W CA 1.404 58.840 57.345 0.152 0.000 1.244 87 W CB -0.241 29.361 29.460 0.236 0.000 1.140 87 W HN 0.774 nan 8.180 nan 0.000 0.523 88 D N -4.049 116.530 120.400 0.299 0.000 2.752 88 D HA 0.065 4.704 4.640 -0.001 0.000 0.313 88 D C 0.374 176.743 176.300 0.114 0.000 1.225 88 D CA -0.571 53.541 54.000 0.186 0.000 0.976 88 D CB 0.188 41.081 40.800 0.154 0.000 1.443 88 D HN -0.309 nan 8.370 nan 0.000 0.515 89 D N -0.412 120.040 120.400 0.086 0.000 2.149 89 D HA -0.080 4.560 4.640 -0.001 0.000 0.201 89 D C 1.442 177.767 176.300 0.042 0.000 0.972 89 D CA 0.993 55.026 54.000 0.054 0.000 0.835 89 D CB 0.178 41.007 40.800 0.048 0.000 0.966 89 D HN 0.358 nan 8.370 nan 0.000 0.476 90 K N 0.458 120.884 120.400 0.045 0.000 2.026 90 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 90 K C 2.353 178.976 176.600 0.038 0.000 1.048 90 K CA 0.650 56.956 56.287 0.032 0.000 0.929 90 K CB -0.091 32.424 32.500 0.026 0.000 0.713 90 K HN 0.102 nan 8.250 nan 0.000 0.439 91 L N 0.398 121.661 121.223 0.066 0.000 2.093 91 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 91 L C 2.377 179.274 176.870 0.045 0.000 1.085 91 L CA 1.159 56.048 54.840 0.082 0.000 0.755 91 L CB -0.572 41.585 42.059 0.163 0.000 0.904 91 L HN 0.229 nan 8.230 nan 0.000 0.435 92 T N -0.608 113.967 114.554 0.035 0.000 2.708 92 T HA -0.233 4.117 4.350 -0.001 0.000 0.266 92 T C 1.923 176.608 174.700 -0.026 0.000 1.037 92 T CA 1.430 63.523 62.100 -0.012 0.000 1.146 92 T CB -0.073 68.790 68.868 -0.009 0.000 0.865 92 T HN 0.228 nan 8.240 nan 0.000 0.435 93 K N 0.935 121.331 120.400 -0.007 0.000 2.057 93 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 93 K C 2.354 178.943 176.600 -0.017 0.000 1.049 93 K CA 1.601 57.881 56.287 -0.012 0.000 0.931 93 K CB -0.080 32.419 32.500 -0.002 0.000 0.714 93 K HN 0.391 nan 8.250 nan 0.000 0.440 94 E N 0.338 120.533 120.200 -0.008 0.000 2.106 94 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 94 E C 2.048 178.634 176.600 -0.023 0.000 0.984 94 E CA 0.885 57.279 56.400 -0.009 0.000 0.806 94 E CB -0.053 29.651 29.700 0.006 0.000 0.750 94 E HN 0.268 nan 8.360 nan 0.000 0.458 95 L N 1.002 122.204 121.223 -0.035 0.000 2.046 95 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 95 L C 2.038 178.857 176.870 -0.085 0.000 1.077 95 L CA 1.617 56.414 54.840 -0.071 0.000 0.747 95 L CB -0.350 41.626 42.059 -0.138 0.000 0.896 95 L HN 0.230 nan 8.230 nan 0.000 0.432 96 I N -0.438 120.085 120.570 -0.078 0.000 2.179 96 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 96 I C 2.397 178.486 176.117 -0.047 0.000 1.088 96 I CA 1.549 62.809 61.300 -0.067 0.000 1.357 96 I CB -0.407 37.559 38.000 -0.056 0.000 1.051 96 I HN 0.361 nan 8.210 nan 0.000 0.409 97 E N 0.403 120.579 120.200 -0.039 0.000 2.110 97 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 97 E C 2.159 178.732 176.600 -0.046 0.000 0.988 97 E CA 1.342 57.721 56.400 -0.035 0.000 0.804 97 E CB -0.153 29.530 29.700 -0.028 0.000 0.745 97 E HN 0.484 nan 8.360 nan 0.000 0.458 98 M N 1.060 120.629 119.600 -0.051 0.000 2.077 98 M HA -0.168 4.312 4.480 -0.001 0.000 0.261 98 M C 2.469 178.711 176.300 -0.097 0.000 1.070 98 M CA 1.626 56.885 55.300 -0.069 0.000 1.125 98 M CB -0.024 32.543 32.600 -0.054 0.000 1.339 98 M HN 0.140 nan 8.290 nan 0.000 0.409 99 V N -1.450 118.429 119.914 -0.059 0.000 2.427 99 V HA -0.096 4.024 4.120 -0.001 0.000 0.248 99 V C 0.956 177.082 176.094 0.054 0.000 1.051 99 V CA 1.027 63.334 62.300 0.011 0.000 1.048 99 V CB -1.294 30.571 31.823 0.071 0.000 0.666 99 V HN 0.468 nan 8.190 nan 0.000 0.456 103 K N 0.892 121.119 120.400 -0.288 0.000 2.026 103 K HA 0.026 4.345 4.320 -0.001 0.000 0.208 103 K C 1.290 177.519 176.600 -0.618 0.000 1.048 103 K CA 2.147 58.107 56.287 -0.544 0.000 0.929 103 K CB -0.273 31.683 32.500 -0.906 0.000 0.713 103 K HN 0.208 nan 8.250 nan 0.000 0.439 104 F N 1.084 120.922 119.950 -0.186 0.000 2.776 104 F HA 0.243 4.769 4.527 -0.001 0.000 0.300 104 F C 0.198 175.942 175.800 -0.093 0.000 1.116 104 F CA 0.034 57.942 58.000 -0.153 0.000 1.375 104 F CB 0.102 38.990 39.000 -0.187 0.000 1.109 104 F HN 0.003 nan 8.300 nan 0.000 0.585 105 Q N 0.847 120.667 119.800 0.033 0.000 2.468 105 Q HA -0.227 4.113 4.340 -0.001 0.000 0.289 105 Q C -0.529 175.494 176.000 0.038 0.000 1.299 105 Q CA 0.919 56.734 55.803 0.019 0.000 0.838 105 Q CB -1.762 26.980 28.738 0.006 0.000 1.195 105 Q HN 0.488 nan 8.270 nan 0.000 0.456 106 K N -0.465 119.965 120.400 0.051 0.000 2.509 106 K HA 0.577 4.897 4.320 -0.001 0.000 0.266 106 K C 0.061 176.669 176.600 0.012 0.000 0.987 106 K CA -1.066 55.238 56.287 0.028 0.000 0.868 106 K CB 1.757 34.269 32.500 0.020 0.000 1.421 106 K HN -0.135 nan 8.250 nan 0.000 0.444 110 T N -0.712 113.816 114.554 -0.042 0.000 3.018 110 T HA 0.321 4.670 4.350 -0.001 0.000 0.246 110 T C 0.168 174.882 174.700 0.022 0.000 1.026 110 T CA 0.643 62.743 62.100 -0.001 0.000 1.081 110 T CB 0.472 69.358 68.868 0.030 0.000 0.970 110 T HN 0.592 nan 8.240 nan 0.000 0.475 111 D N -0.123 120.266 120.400 -0.018 0.000 2.645 111 D HA 0.687 5.327 4.640 -0.001 0.000 0.228 111 D C -1.603 174.691 176.300 -0.009 0.000 1.148 111 D CA -0.544 53.491 54.000 0.059 0.000 0.860 111 D CB 2.791 43.695 40.800 0.174 0.000 1.548 111 D HN 0.085 nan 8.370 nan 0.000 0.460 112 V N 1.527 121.503 119.914 0.104 0.000 2.760 112 V HA 0.454 4.573 4.120 -0.001 0.000 0.309 112 V C -0.655 175.520 176.094 0.135 0.000 1.077 112 V CA -0.712 61.617 62.300 0.048 0.000 0.910 112 V CB 1.910 33.737 31.823 0.008 0.000 1.008 112 V HN 0.493 nan 8.190 nan 0.000 0.424 113 I N 5.248 125.862 120.570 0.073 0.000 2.330 113 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 113 I C -0.675 175.475 176.117 0.056 0.000 1.001 113 I CA -0.526 60.833 61.300 0.098 0.000 1.193 113 I CB 1.446 39.482 38.000 0.061 0.000 1.345 113 I HN 0.341 nan 8.210 nan 0.000 0.461 114 I N 6.172 126.774 120.570 0.054 0.000 2.301 114 I HA 0.075 4.245 4.170 -0.001 0.000 0.292 114 I C 1.636 177.770 176.117 0.028 0.000 1.046 114 I CA -0.053 61.249 61.300 0.003 0.000 1.282 114 I CB 0.935 38.920 38.000 -0.026 0.000 1.409 114 I HN 0.652 nan 8.210 nan 0.000 0.484 115 T N 2.780 117.357 114.554 0.038 0.000 2.951 115 T HA -0.026 4.324 4.350 -0.001 0.000 0.268 115 T C 0.620 175.442 174.700 0.205 0.000 1.073 115 T CA 1.016 63.188 62.100 0.120 0.000 1.134 115 T CB -0.111 68.848 68.868 0.152 0.000 0.884 115 T HN 0.746 nan 8.240 nan 0.000 0.479 116 H N -1.862 117.185 119.070 -0.039 0.000 2.935 116 H HA 0.537 5.093 4.556 -0.001 0.000 0.297 116 H C -1.022 174.260 175.328 -0.076 0.000 1.423 116 H CA -0.603 55.404 56.048 -0.068 0.000 1.161 116 H CB 1.060 30.760 29.762 -0.102 0.000 1.841 116 H HN 0.066 nan 8.280 nan 0.000 0.506 117 A N 1.654 124.436 122.820 -0.063 0.000 2.916 117 A HA 0.182 4.502 4.320 -0.001 0.000 0.254 117 A C -0.301 177.312 177.584 0.048 0.000 1.544 117 A CA -0.088 51.919 52.037 -0.051 0.000 1.224 117 A CB -1.490 17.553 19.000 0.072 0.000 1.012 117 A HN 0.598 nan 8.150 nan 0.000 0.636 118 H N -1.578 117.339 119.070 -0.255 0.000 2.573 118 H HA 0.459 5.015 4.556 -0.001 0.000 0.351 118 H C 1.453 176.652 175.328 -0.215 0.000 1.163 118 H CA -0.565 55.425 56.048 -0.096 0.000 1.205 118 H CB 1.938 31.711 29.762 0.019 0.000 1.605 118 H HN 0.330 nan 8.280 nan 0.000 0.525 119 A N 1.523 124.409 122.820 0.110 0.000 1.927 119 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 119 A C 1.846 179.379 177.584 -0.084 0.000 1.185 119 A CA 2.184 54.274 52.037 0.088 0.000 0.639 119 A CB -0.520 18.735 19.000 0.423 0.000 0.820 119 A HN 0.916 nan 8.150 nan 0.000 0.451 120 D N -0.964 119.262 120.400 -0.290 0.000 2.350 120 D HA -0.089 4.550 4.640 -0.001 0.000 0.216 120 D C 1.591 177.582 176.300 -0.516 0.000 0.968 120 D CA 1.381 54.882 54.000 -0.832 0.000 0.894 120 D CB -0.671 39.361 40.800 -1.281 0.000 0.909 120 D HN 0.447 nan 8.370 nan 0.000 0.520 121 C N -0.285 118.784 119.300 -0.385 0.000 2.478 121 C HA 0.382 4.841 4.460 -0.001 0.000 0.397 121 C C 2.237 177.064 174.990 -0.272 0.000 1.360 121 C CA -0.425 58.398 59.018 -0.326 0.000 2.191 121 C CB -0.010 27.470 27.740 -0.434 0.000 2.654 121 C HN 0.291 nan 8.230 nan 0.000 0.548 122 I N 1.216 121.574 120.570 -0.352 0.000 4.082 122 I HA 0.198 4.368 4.170 -0.001 0.000 0.337 122 I C 2.013 177.852 176.117 -0.464 0.000 1.352 122 I CA 0.427 61.494 61.300 -0.388 0.000 1.097 122 I CB -0.099 37.619 38.000 -0.470 0.000 1.048 122 I HN 0.351 nan 8.210 nan 0.000 0.393 123 G N 0.575 109.170 108.800 -0.342 0.000 2.462 123 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 123 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 123 G C 1.327 176.222 174.900 -0.009 0.000 1.121 123 G CA 0.775 45.797 45.100 -0.129 0.000 0.758 123 G HN 0.519 nan 8.290 nan 0.000 0.559 124 G N -0.073 108.702 108.800 -0.042 0.000 3.523 124 G HA2 0.267 4.226 3.960 -0.001 0.000 0.270 124 G HA3 0.267 4.226 3.960 -0.001 0.000 0.270 124 G C 1.199 176.090 174.900 -0.015 0.000 1.134 124 G CA 0.038 45.136 45.100 -0.004 0.000 0.825 124 G HN 0.279 nan 8.290 nan 0.000 0.534 125 I N 0.808 121.359 120.570 -0.031 0.000 2.248 125 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 125 I C 2.499 178.624 176.117 0.013 0.000 1.107 125 I CA 1.688 62.978 61.300 -0.017 0.000 1.373 125 I CB 0.057 38.048 38.000 -0.016 0.000 1.055 125 I HN 0.208 nan 8.210 nan 0.000 0.418 126 K N -0.543 119.882 120.400 0.040 0.000 2.063 126 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 126 K C 1.949 178.561 176.600 0.019 0.000 1.048 126 K CA 2.079 58.388 56.287 0.038 0.000 0.928 126 K CB -0.285 32.248 32.500 0.054 0.000 0.713 126 K HN 0.388 nan 8.250 nan 0.000 0.442 127 T N 1.967 116.530 114.554 0.015 0.000 2.746 127 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 127 T C 1.793 176.490 174.700 -0.006 0.000 1.039 127 T CA 1.348 63.451 62.100 0.004 0.000 1.142 127 T CB -0.138 68.730 68.868 0.001 0.000 0.866 127 T HN 0.162 nan 8.240 nan 0.000 0.444 128 L N 0.583 121.799 121.223 -0.012 0.000 2.012 128 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 128 L C 2.661 179.522 176.870 -0.015 0.000 1.073 128 L CA 1.555 56.383 54.840 -0.019 0.000 0.748 128 L CB -0.568 41.475 42.059 -0.026 0.000 0.891 128 L HN 0.240 nan 8.230 nan 0.000 0.431 129 K N 0.095 120.489 120.400 -0.010 0.000 2.097 129 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 129 K C 1.950 178.547 176.600 -0.005 0.000 1.050 129 K CA 1.263 57.545 56.287 -0.008 0.000 0.938 129 K CB -0.138 32.361 32.500 -0.002 0.000 0.718 129 K HN 0.382 nan 8.250 nan 0.000 0.442 130 E N 0.650 120.849 120.200 -0.001 0.000 2.204 130 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 130 E C 0.683 177.281 176.600 -0.004 0.000 0.989 130 E CA 0.764 57.163 56.400 -0.001 0.000 0.824 130 E CB 0.174 29.875 29.700 0.002 0.000 0.756 130 E HN 0.228 nan 8.360 nan 0.000 0.477 134 I N 1.820 122.380 120.570 -0.018 0.000 2.365 134 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 134 I C 0.038 176.133 176.117 -0.036 0.000 1.004 134 I CA -0.804 60.484 61.300 -0.020 0.000 1.311 134 I CB 1.336 39.322 38.000 -0.023 0.000 1.401 134 I HN -0.201 nan 8.210 nan 0.000 0.491 135 K N 5.892 126.267 120.400 -0.043 0.000 2.378 135 K HA 0.295 4.614 4.320 -0.001 0.000 0.288 135 K C -0.192 176.311 176.600 -0.162 0.000 1.057 135 K CA -0.130 56.073 56.287 -0.140 0.000 0.971 135 K CB 0.937 33.323 32.500 -0.190 0.000 0.975 135 K HN 0.655 nan 8.250 nan 0.000 0.475 136 A N 5.950 128.677 122.820 -0.156 0.000 2.774 136 A HA 0.170 4.490 4.320 -0.001 0.000 0.326 136 A C -0.172 177.354 177.584 -0.096 0.000 1.478 136 A CA -0.637 51.352 52.037 -0.081 0.000 1.099 136 A CB -0.237 18.733 19.000 -0.049 0.000 1.148 136 A HN 0.602 nan 8.150 nan 0.000 0.519 137 H N 1.492 120.580 119.070 0.030 0.000 2.790 137 H HA 0.414 4.969 4.556 -0.001 0.000 0.358 137 H C 0.603 175.948 175.328 0.029 0.000 1.103 137 H CA 1.393 57.468 56.048 0.045 0.000 1.426 137 H CB 1.126 30.939 29.762 0.086 0.000 1.424 137 H HN 0.843 nan 8.280 nan 0.000 0.599 138 S N 0.624 116.410 115.700 0.142 0.000 2.627 138 S HA 0.186 4.655 4.470 -0.001 0.000 0.268 138 S C -0.276 174.355 174.600 0.053 0.000 1.130 138 S CA -0.731 57.516 58.200 0.077 0.000 0.819 138 S CB 0.944 64.164 63.200 0.033 0.000 1.100 138 S HN 0.714 nan 8.310 nan 0.000 0.465 139 T N -0.707 113.857 114.554 0.017 0.000 2.816 139 T HA 0.700 5.050 4.350 -0.001 0.000 0.282 139 T C 1.671 176.350 174.700 -0.034 0.000 0.993 139 T CA -0.220 61.866 62.100 -0.023 0.000 0.994 139 T CB 0.570 69.385 68.868 -0.088 0.000 1.025 139 T HN 1.553 nan 8.240 nan 0.000 0.529 140 A N 0.448 123.237 122.820 -0.052 0.000 1.930 140 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 140 A C 2.137 179.687 177.584 -0.056 0.000 1.175 140 A CA 1.346 53.357 52.037 -0.044 0.000 0.627 140 A CB -0.996 17.976 19.000 -0.046 0.000 0.815 140 A HN 0.807 nan 8.150 nan 0.000 0.443 141 L N -0.239 120.926 121.223 -0.097 0.000 2.046 141 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 141 L C 2.385 179.220 176.870 -0.059 0.000 1.077 141 L CA 2.783 57.562 54.840 -0.101 0.000 0.747 141 L CB -1.062 40.887 42.059 -0.184 0.000 0.896 141 L HN 0.338 nan 8.230 nan 0.000 0.432 142 T N -0.166 114.356 114.554 -0.052 0.000 2.788 142 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 142 T C 1.902 176.604 174.700 0.004 0.000 1.044 142 T CA 1.227 63.318 62.100 -0.015 0.000 1.139 142 T CB -0.452 68.412 68.868 -0.006 0.000 0.867 142 T HN 0.537 nan 8.240 nan 0.000 0.454 143 A N 2.084 124.903 122.820 -0.002 0.000 1.902 143 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 143 A C 2.220 179.817 177.584 0.021 0.000 1.181 143 A CA 1.857 53.901 52.037 0.011 0.000 0.623 143 A CB -0.516 18.485 19.000 0.002 0.000 0.818 143 A HN 0.778 nan 8.150 nan 0.000 0.443 144 E N -0.099 120.106 120.200 0.009 0.000 2.152 144 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 144 E C 1.836 178.455 176.600 0.032 0.000 0.983 144 E CA 0.931 57.340 56.400 0.014 0.000 0.818 144 E CB -0.433 29.266 29.700 -0.001 0.000 0.758 144 E HN 0.559 nan 8.360 nan 0.000 0.467 145 L N 0.895 122.139 121.223 0.036 0.000 2.109 145 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 145 L C 2.787 179.722 176.870 0.110 0.000 1.086 145 L CA 0.863 55.740 54.840 0.062 0.000 0.760 145 L CB -0.477 41.614 42.059 0.054 0.000 0.910 145 L HN 0.267 nan 8.230 nan 0.000 0.437 146 A N 0.491 123.383 122.820 0.119 0.000 1.883 146 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 146 A C 2.366 180.064 177.584 0.190 0.000 1.186 146 A CA 2.146 54.312 52.037 0.216 0.000 0.624 146 A CB -0.448 18.641 19.000 0.148 0.000 0.822 146 A HN 0.310 nan 8.150 nan 0.000 0.444 147 K N 0.036 120.498 120.400 0.104 0.000 2.032 147 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 147 K C 2.208 178.830 176.600 0.037 0.000 1.048 147 K CA 1.939 58.263 56.287 0.062 0.000 0.927 147 K CB -0.212 32.312 32.500 0.040 0.000 0.712 147 K HN 0.441 nan 8.250 nan 0.000 0.441 148 K N 0.331 120.756 120.400 0.042 0.000 2.074 148 K HA -0.166 4.154 4.320 -0.001 0.000 0.209 148 K C 0.892 177.500 176.600 0.013 0.000 1.048 148 K CA 1.765 58.069 56.287 0.028 0.000 0.926 148 K CB -0.115 32.409 32.500 0.040 0.000 0.713 148 K HN 0.214 nan 8.250 nan 0.000 0.444 149 N N 0.674 119.393 118.700 0.032 0.000 2.434 149 N HA 0.065 4.804 4.740 -0.001 0.000 0.196 149 N C 0.413 175.776 175.510 -0.245 0.000 1.183 149 N CA 0.917 53.947 53.050 -0.033 0.000 0.849 149 N CB 0.631 39.179 38.487 0.101 0.000 0.992 149 N HN 0.472 nan 8.380 nan 0.000 0.460 168 E N 1.255 121.576 120.200 0.201 0.000 2.373 168 E HA 0.139 4.489 4.350 -0.001 0.000 0.267 168 E C -0.799 175.855 176.600 0.090 0.000 1.032 168 E CA -0.366 56.096 56.400 0.104 0.000 0.889 168 E CB 0.651 30.395 29.700 0.074 0.000 0.984 168 E HN 0.388 nan 8.360 nan 0.000 0.425 169 E N 4.163 124.397 120.200 0.057 0.000 2.376 169 E HA 0.038 4.387 4.350 -0.001 0.000 0.266 169 E C -1.909 174.701 176.600 0.017 0.000 1.009 169 E CA -1.303 55.120 56.400 0.039 0.000 0.902 169 E CB 0.550 30.265 29.700 0.025 0.000 0.972 169 E HN 0.301 nan 8.360 nan 0.000 0.439 170 P HA 0.057 nan 4.420 nan 0.000 0.302 170 P C 0.735 178.024 177.300 -0.019 0.000 1.307 170 P CA -0.304 62.789 63.100 -0.012 0.000 0.754 170 P CB 0.836 32.529 31.700 -0.011 0.000 1.298 171 L N -1.225 119.974 121.223 -0.041 0.000 2.083 171 L HA -0.049 4.291 4.340 -0.001 0.000 0.209 171 L C 1.788 178.651 176.870 -0.012 0.000 1.083 171 L CA 1.666 56.480 54.840 -0.043 0.000 0.752 171 L CB -1.446 40.556 42.059 -0.096 0.000 0.899 171 L HN 0.726 nan 8.230 nan 0.000 0.433 172 G N 0.495 109.297 108.800 0.003 0.000 2.198 172 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.260 172 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.260 172 G C 0.508 175.417 174.900 0.016 0.000 1.025 172 G CA 0.621 45.725 45.100 0.006 0.000 0.769 172 G HN 0.618 nan 8.290 nan 0.000 0.507 173 D N -0.656 119.770 120.400 0.043 0.000 2.327 173 D HA 0.042 4.681 4.640 -0.001 0.000 0.205 173 D C 1.429 177.776 176.300 0.078 0.000 0.989 173 D CA -0.031 54.007 54.000 0.064 0.000 0.873 173 D CB 0.016 40.876 40.800 0.101 0.000 0.955 173 D HN 0.510 nan 8.370 nan 0.000 0.515 174 L N 1.200 122.476 121.223 0.088 0.000 2.397 174 L HA 0.156 4.496 4.340 -0.001 0.000 0.271 174 L C 0.827 177.721 176.870 0.039 0.000 1.148 174 L CA -0.321 54.566 54.840 0.078 0.000 0.825 174 L CB 0.778 42.892 42.059 0.092 0.000 1.117 174 L HN -0.093 nan 8.230 nan 0.000 0.456 175 Q N 0.650 120.477 119.800 0.045 0.000 2.427 175 Q HA 0.297 4.637 4.340 -0.001 0.000 0.232 175 Q C 1.098 177.128 176.000 0.049 0.000 1.018 175 Q CA -0.562 55.259 55.803 0.029 0.000 0.965 175 Q CB 0.759 29.520 28.738 0.038 0.000 1.232 175 Q HN 0.582 nan 8.270 nan 0.000 0.510 176 T N -0.409 114.174 114.554 0.049 0.000 2.737 176 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 176 T C 0.576 175.391 174.700 0.192 0.000 1.040 176 T CA 1.005 63.167 62.100 0.102 0.000 1.142 176 T CB 0.094 69.027 68.868 0.108 0.000 0.861 176 T HN 0.239 nan 8.240 nan 0.000 0.456 177 V N 1.360 121.383 119.914 0.183 0.000 2.524 177 V HA 0.420 4.539 4.120 -0.001 0.000 0.297 177 V C -0.625 175.556 176.094 0.145 0.000 1.035 177 V CA -0.771 61.667 62.300 0.229 0.000 0.867 177 V CB 2.087 34.037 31.823 0.212 0.000 1.004 177 V HN 0.102 nan 8.190 nan 0.000 0.426 178 T N 4.174 118.816 114.554 0.147 0.000 2.881 178 T HA 0.506 4.855 4.350 -0.001 0.000 0.290 178 T C -0.624 174.132 174.700 0.093 0.000 1.000 178 T CA -0.612 61.546 62.100 0.096 0.000 0.978 178 T CB 1.375 70.291 68.868 0.080 0.000 0.997 178 T HN 0.642 nan 8.240 nan 0.000 0.443 179 N N 2.140 120.872 118.700 0.053 0.000 2.372 179 N HA 0.690 5.430 4.740 -0.001 0.000 0.285 179 N C -1.290 174.197 175.510 -0.039 0.000 1.008 179 N CA -0.586 52.488 53.050 0.040 0.000 0.880 179 N CB 1.459 39.973 38.487 0.046 0.000 1.239 179 N HN 0.406 nan 8.380 nan 0.000 0.484 180 L N 1.280 122.453 121.223 -0.083 0.000 2.385 180 L HA 0.494 4.834 4.340 -0.001 0.000 0.273 180 L C -0.210 176.471 176.870 -0.315 0.000 0.990 180 L CA -0.764 53.897 54.840 -0.299 0.000 0.821 180 L CB 2.090 43.862 42.059 -0.479 0.000 1.279 180 L HN 0.379 nan 8.230 nan 0.000 0.412 181 K N 3.263 123.448 120.400 -0.358 0.000 2.414 181 K HA 0.411 4.730 4.320 -0.001 0.000 0.251 181 K C -1.248 175.184 176.600 -0.280 0.000 1.037 181 K CA -0.513 55.653 56.287 -0.203 0.000 0.980 181 K CB 0.475 32.912 32.500 -0.105 0.000 1.280 181 K HN 0.309 nan 8.250 nan 0.000 0.451 182 F N 3.999 123.941 119.950 -0.013 0.000 2.462 182 F HA 0.207 4.734 4.527 -0.001 0.000 0.354 182 F C 1.480 177.276 175.800 -0.007 0.000 1.192 182 F CA 0.830 58.823 58.000 -0.013 0.000 1.173 182 F CB 0.532 39.519 39.000 -0.023 0.000 1.402 182 F HN 0.969 nan 8.300 nan 0.000 0.595 183 G N 2.948 111.807 108.800 0.098 0.000 2.846 183 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.317 183 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.317 183 G C 1.260 176.189 174.900 0.048 0.000 1.210 183 G CA 0.717 45.857 45.100 0.067 0.000 0.972 183 G HN 0.511 nan 8.290 nan 0.000 0.567 184 N N 0.249 118.986 118.700 0.061 0.000 2.220 184 N HA 0.236 4.975 4.740 -0.001 0.000 0.195 184 N C 0.741 176.287 175.510 0.060 0.000 1.123 184 N CA 0.457 53.532 53.050 0.043 0.000 0.874 184 N CB 0.106 38.613 38.487 0.034 0.000 0.995 184 N HN 0.487 nan 8.380 nan 0.000 0.498 185 M N 1.940 121.605 119.600 0.108 0.000 2.108 185 M HA 0.221 4.701 4.480 -0.001 0.000 0.347 185 M C -0.697 175.693 176.300 0.149 0.000 1.326 185 M CA -0.117 55.268 55.300 0.143 0.000 1.126 185 M CB 0.331 33.024 32.600 0.155 0.000 1.606 185 M HN -0.223 nan 8.290 nan 0.000 0.462 186 K N 3.943 124.401 120.400 0.096 0.000 2.258 186 K HA 0.569 4.888 4.320 -0.001 0.000 0.284 186 K C -1.239 175.421 176.600 0.098 0.000 1.051 186 K CA -0.520 55.809 56.287 0.069 0.000 0.923 186 K CB 1.029 33.544 32.500 0.024 0.000 1.046 186 K HN 0.520 nan 8.250 nan 0.000 0.474 187 V N 2.701 122.690 119.914 0.125 0.000 2.638 187 V HA 0.264 4.384 4.120 -0.001 0.000 0.306 187 V C -0.632 175.550 176.094 0.146 0.000 1.052 187 V CA -0.843 61.547 62.300 0.149 0.000 0.885 187 V CB 1.758 33.731 31.823 0.251 0.000 0.999 187 V HN 0.797 nan 8.190 nan 0.000 0.424 188 E N 2.762 123.076 120.200 0.189 0.000 2.210 188 E HA 0.680 5.029 4.350 -0.001 0.000 0.266 188 E C -0.679 176.076 176.600 0.259 0.000 0.883 188 E CA -0.485 56.056 56.400 0.234 0.000 0.761 188 E CB 2.045 31.943 29.700 0.329 0.000 1.156 188 E HN 0.823 nan 8.360 nan 0.000 0.412 189 T N 1.226 115.923 114.554 0.239 0.000 2.855 189 T HA 0.625 4.974 4.350 -0.001 0.000 0.281 189 T C -0.806 174.107 174.700 0.355 0.000 1.007 189 T CA -0.741 61.511 62.100 0.254 0.000 1.009 189 T CB 0.937 69.910 68.868 0.176 0.000 0.983 189 T HN 0.365 nan 8.240 nan 0.000 0.455 190 F N 3.182 123.234 119.950 0.169 0.000 2.573 190 F HA 0.502 5.028 4.527 -0.001 0.000 0.316 190 F C -1.883 174.004 175.800 0.145 0.000 1.148 190 F CA -1.996 56.094 58.000 0.151 0.000 0.940 190 F CB 1.554 40.654 39.000 0.167 0.000 1.214 190 F HN 0.794 nan 8.300 nan 0.000 0.448 191 Y N 9.630 129.609 120.300 -0.535 0.000 2.452 191 Y HA 0.440 4.990 4.550 -0.001 0.000 0.348 191 Y C -1.869 173.384 175.900 -1.078 0.000 0.985 191 Y CA -2.659 55.107 58.100 -0.558 0.000 1.214 191 Y CB 1.048 39.323 38.460 -0.309 0.000 1.136 191 Y HN 0.455 nan 8.280 nan 0.000 0.523 192 P HA 0.243 nan 4.420 nan 0.000 0.245 192 P C 0.197 176.968 177.300 -0.882 0.000 1.203 192 P CA 1.227 63.673 63.100 -1.089 0.000 0.792 192 P CB 0.685 32.085 31.700 -0.500 0.000 0.997 193 G N 0.114 108.036 108.800 -1.463 0.000 2.353 193 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.615 193 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.615 193 G C -1.385 173.075 174.900 -0.734 0.000 1.280 193 G CA -0.982 43.498 45.100 -1.032 0.000 1.000 193 G HN 0.069 nan 8.290 nan 0.000 0.516 194 K N 0.032 120.207 120.400 -0.375 0.000 2.295 194 K HA 0.567 4.886 4.320 -0.001 0.000 0.270 194 K C 0.962 177.403 176.600 -0.266 0.000 1.011 194 K CA 0.428 56.526 56.287 -0.316 0.000 0.953 194 K CB 1.351 33.539 32.500 -0.520 0.000 0.956 194 K HN 1.183 nan 8.250 nan 0.000 0.477 195 G N 0.200 108.797 108.800 -0.338 0.000 3.403 195 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.156 195 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.156 195 G C 0.546 174.821 174.900 -1.042 0.000 1.210 195 G CA -0.129 44.542 45.100 -0.714 0.000 1.452 195 G HN 0.709 nan 8.290 nan 0.000 0.720 196 H N 1.394 119.475 119.070 -1.649 0.000 2.353 196 H HA 0.088 4.644 4.556 -0.001 0.000 0.298 196 H C 1.304 176.321 175.328 -0.519 0.000 1.103 196 H CA 2.755 58.057 56.048 -1.244 0.000 1.293 196 H CB -0.141 29.121 29.762 -0.833 0.000 1.372 196 H HN 0.629 nan 8.280 nan 0.000 0.501 197 T N -3.874 110.366 114.554 -0.523 0.000 2.778 197 T HA 0.178 4.527 4.350 -0.001 0.000 0.293 197 T C 0.888 175.536 174.700 -0.087 0.000 1.144 197 T CA -0.380 61.538 62.100 -0.303 0.000 1.010 197 T CB 1.536 70.164 68.868 -0.400 0.000 1.325 197 T HN 0.272 nan 8.240 nan 0.000 0.515 198 E N 0.162 120.388 120.200 0.043 0.000 2.208 198 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 198 E C 0.931 177.518 176.600 -0.022 0.000 0.988 198 E CA 1.546 57.895 56.400 -0.085 0.000 0.828 198 E CB 0.012 29.703 29.700 -0.015 0.000 0.763 198 E HN 0.721 nan 8.360 nan 0.000 0.478 199 D N 0.053 120.445 120.400 -0.013 0.000 2.398 199 D HA -0.098 4.542 4.640 -0.001 0.000 0.210 199 D C 0.014 176.373 176.300 0.098 0.000 1.094 199 D CA -0.345 53.655 54.000 0.001 0.000 0.839 199 D CB -0.896 39.877 40.800 -0.044 0.000 0.963 199 D HN 0.233 nan 8.370 nan 0.000 0.506 200 N N 1.706 120.421 118.700 0.024 0.000 2.357 200 N HA 0.026 4.765 4.740 -0.001 0.000 0.257 200 N C 0.394 175.939 175.510 0.058 0.000 1.250 200 N CA -0.013 53.019 53.050 -0.031 0.000 0.862 200 N CB 0.657 38.999 38.487 -0.241 0.000 1.066 200 N HN 0.310 nan 8.380 nan 0.000 0.468 201 I N -1.684 118.931 120.570 0.075 0.000 2.846 201 I HA 0.656 4.825 4.170 -0.001 0.000 0.307 201 I C -0.216 175.951 176.117 0.083 0.000 1.053 201 I CA -1.411 59.940 61.300 0.084 0.000 1.050 201 I CB 1.935 40.012 38.000 0.129 0.000 1.239 201 I HN 0.401 nan 8.210 nan 0.000 0.439 202 V N 2.115 122.105 119.914 0.128 0.000 2.881 202 V HA 0.787 4.906 4.120 -0.001 0.000 0.316 202 V C -0.407 175.820 176.094 0.221 0.000 1.070 202 V CA -0.684 61.721 62.300 0.175 0.000 0.976 202 V CB 1.632 33.598 31.823 0.239 0.000 1.038 202 V HN 0.647 nan 8.190 nan 0.000 0.446 203 V N 2.949 122.973 119.914 0.183 0.000 2.555 203 V HA 0.523 4.642 4.120 -0.001 0.000 0.302 203 V C -0.782 175.434 176.094 0.203 0.000 1.038 203 V CA -0.374 62.034 62.300 0.180 0.000 0.887 203 V CB 1.812 33.697 31.823 0.103 0.000 0.991 203 V HN 1.070 nan 8.190 nan 0.000 0.434 204 W N 6.192 127.457 121.300 -0.058 0.000 2.739 204 W HA 0.722 5.382 4.660 -0.001 0.000 0.331 204 W C -2.007 174.459 176.519 -0.088 0.000 1.049 204 W CA -0.661 56.560 57.345 -0.206 0.000 1.234 204 W CB 1.727 30.870 29.460 -0.529 0.000 1.404 204 W HN 0.466 nan 8.180 nan 0.000 0.477 210 Q N -0.279 119.354 119.800 -0.280 0.000 2.378 210 Q HA 0.112 4.452 4.340 -0.001 0.000 0.205 210 Q C 0.006 175.646 176.000 -0.600 0.000 0.954 210 Q CA 0.913 56.463 55.803 -0.422 0.000 0.901 210 Q CB 0.042 28.459 28.738 -0.535 0.000 0.981 210 Q HN 0.479 nan 8.270 nan 0.000 0.483 216 I N 1.804 121.964 120.570 -0.684 0.000 2.336 216 I HA 0.368 4.538 4.170 -0.001 0.000 0.292 216 I C -0.733 175.231 176.117 -0.255 0.000 0.991 216 I CA -0.738 60.365 61.300 -0.329 0.000 1.227 216 I CB 1.506 39.356 38.000 -0.250 0.000 1.366 216 I HN -0.001 nan 8.210 nan 0.000 0.466 217 L N 8.126 129.370 121.223 0.036 0.000 2.333 217 L HA 0.489 4.828 4.340 -0.001 0.000 0.280 217 L C -0.764 176.158 176.870 0.087 0.000 1.004 217 L CA -0.388 54.563 54.840 0.184 0.000 0.820 217 L CB 1.717 43.962 42.059 0.310 0.000 1.247 217 L HN 0.282 nan 8.230 nan 0.000 0.416 218 V N 6.201 126.160 119.914 0.074 0.000 2.320 218 V HA 0.307 4.427 4.120 -0.001 0.000 0.265 218 V C 1.294 177.430 176.094 0.071 0.000 1.048 218 V CA 0.317 62.639 62.300 0.037 0.000 0.865 218 V CB 0.500 32.330 31.823 0.010 0.000 1.043 218 V HN 0.995 nan 8.190 nan 0.000 0.474 219 G N 3.186 112.027 108.800 0.069 0.000 2.484 219 G HA2 0.348 4.307 3.960 -0.001 0.000 0.218 219 G HA3 0.348 4.307 3.960 -0.001 0.000 0.218 219 G C 0.955 175.885 174.900 0.050 0.000 1.130 219 G CA 0.714 45.866 45.100 0.087 0.000 0.784 219 G HN 1.262 nan 8.290 nan 0.000 0.543 220 G N -0.924 107.883 108.800 0.013 0.000 2.601 220 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.252 220 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.252 220 G C 0.936 175.810 174.900 -0.044 0.000 1.294 220 G CA 0.117 45.206 45.100 -0.018 0.000 0.912 220 G HN 0.669 nan 8.290 nan 0.000 0.574 221 C N -0.114 119.116 119.300 -0.118 0.000 2.511 221 C HA 0.202 4.661 4.460 -0.001 0.000 0.277 221 C C 2.761 177.643 174.990 -0.180 0.000 1.451 221 C CA 1.020 59.880 59.018 -0.263 0.000 1.735 221 C CB -1.565 25.775 27.740 -0.668 0.000 1.704 221 C HN 0.621 nan 8.230 nan 0.000 0.571 222 L N 0.575 121.768 121.223 -0.050 0.000 2.395 222 L HA 0.157 4.496 4.340 -0.001 0.000 0.218 222 L C 0.541 177.658 176.870 0.410 0.000 1.130 222 L CA 1.507 56.423 54.840 0.127 0.000 0.826 222 L CB 0.095 42.163 42.059 0.014 0.000 0.941 222 L HN 0.137 nan 8.230 nan 0.000 0.451 223 V N 0.688 120.737 119.914 0.226 0.000 2.604 223 V HA 0.445 4.564 4.120 -0.001 0.000 0.305 223 V C -0.376 175.813 176.094 0.158 0.000 1.043 223 V CA -1.041 61.374 62.300 0.192 0.000 0.888 223 V CB 1.711 33.617 31.823 0.140 0.000 0.995 223 V HN -0.053 nan 8.190 nan 0.000 0.429 224 K N 1.884 122.369 120.400 0.141 0.000 2.123 224 K HA 0.585 4.904 4.320 -0.001 0.000 0.248 224 K C 0.269 176.975 176.600 0.178 0.000 0.969 224 K CA -0.460 55.915 56.287 0.147 0.000 0.882 224 K CB 1.698 34.256 32.500 0.096 0.000 1.080 224 K HN 0.818 nan 8.250 nan 0.000 0.441 225 S N -0.723 115.070 115.700 0.156 0.000 2.600 225 S HA -0.010 4.460 4.470 -0.001 0.000 0.265 225 S C 1.322 175.970 174.600 0.079 0.000 1.325 225 S CA -0.068 58.196 58.200 0.107 0.000 1.002 225 S CB 0.821 64.070 63.200 0.081 0.000 0.921 225 S HN 0.610 nan 8.310 nan 0.000 0.554 226 T N 0.507 115.026 114.554 -0.058 0.000 2.833 226 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 226 T C 1.775 176.252 174.700 -0.371 0.000 1.054 226 T CA 1.859 63.779 62.100 -0.301 0.000 1.135 226 T CB -0.922 67.837 68.868 -0.182 0.000 0.869 226 T HN 0.868 nan 8.240 nan 0.000 0.466 227 S N 0.013 115.637 115.700 -0.125 0.000 2.575 227 S HA 0.550 5.020 4.470 -0.001 0.000 0.215 227 S C 0.860 175.481 174.600 0.036 0.000 0.966 227 S CA 0.131 58.295 58.200 -0.059 0.000 0.911 227 S CB -0.104 63.082 63.200 -0.023 0.000 0.780 227 S HN 0.560 nan 8.310 nan 0.000 0.514 228 A N 1.596 124.483 122.820 0.111 0.000 2.520 228 A HA 0.412 4.731 4.320 -0.001 0.000 0.245 228 A C 0.826 178.531 177.584 0.203 0.000 1.072 228 A CA -0.214 51.916 52.037 0.155 0.000 0.761 228 A CB 0.186 19.284 19.000 0.163 0.000 1.004 228 A HN 0.532 nan 8.150 nan 0.000 0.499 229 K N 0.642 121.098 120.400 0.094 0.000 2.374 229 K HA 0.094 4.413 4.320 -0.001 0.000 0.202 229 K C -0.362 176.240 176.600 0.002 0.000 1.040 229 K CA 0.247 56.568 56.287 0.057 0.000 1.085 229 K CB 0.489 33.014 32.500 0.043 0.000 0.873 229 K HN 0.942 nan 8.250 nan 0.000 0.539 230 D N -0.642 119.759 120.400 0.001 0.000 2.477 230 D HA 0.116 4.756 4.640 -0.001 0.000 0.234 230 D C 0.538 176.825 176.300 -0.023 0.000 1.048 230 D CA -0.654 53.336 54.000 -0.017 0.000 0.959 230 D CB 1.328 42.129 40.800 0.002 0.000 1.408 230 D HN -0.165 nan 8.370 nan 0.000 0.496 231 L N -0.089 121.121 121.223 -0.022 0.000 2.567 231 L HA 0.315 4.654 4.340 -0.001 0.000 0.225 231 L C 1.503 178.483 176.870 0.183 0.000 1.119 231 L CA 0.620 55.466 54.840 0.010 0.000 0.871 231 L CB -0.509 41.495 42.059 -0.091 0.000 1.036 231 L HN 0.875 nan 8.230 nan 0.000 0.459 232 G N 0.763 109.638 108.800 0.125 0.000 2.568 232 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.222 232 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.222 232 G C -0.207 174.806 174.900 0.189 0.000 1.321 232 G CA -0.367 44.820 45.100 0.145 0.000 0.893 232 G HN 0.226 nan 8.290 nan 0.000 0.569 233 N N 0.697 119.529 118.700 0.221 0.000 2.434 233 N HA 0.218 4.958 4.740 -0.001 0.000 0.268 233 N C 1.416 177.050 175.510 0.207 0.000 1.256 233 N CA 0.789 53.946 53.050 0.178 0.000 0.914 233 N CB 0.986 39.559 38.487 0.144 0.000 1.088 233 N HN 1.426 nan 8.380 nan 0.000 0.478 234 V N 1.553 121.552 119.914 0.142 0.000 3.427 234 V HA 0.341 4.461 4.120 -0.001 0.000 0.305 234 V C 1.800 177.911 176.094 0.029 0.000 1.412 234 V CA 0.376 62.753 62.300 0.128 0.000 1.086 234 V CB -0.319 31.598 31.823 0.157 0.000 0.964 234 V HN 0.529 nan 8.190 nan 0.000 0.439 235 A N 0.929 123.762 122.820 0.021 0.000 1.940 235 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 235 A C 1.706 179.259 177.584 -0.052 0.000 1.176 235 A CA 2.175 54.206 52.037 -0.011 0.000 0.631 235 A CB -0.407 18.598 19.000 0.009 0.000 0.814 235 A HN 0.571 nan 8.150 nan 0.000 0.446 236 D N -0.725 119.653 120.400 -0.037 0.000 2.363 236 D HA 0.411 5.050 4.640 -0.001 0.000 0.214 236 D C 0.564 176.758 176.300 -0.176 0.000 1.093 236 D CA 0.637 54.596 54.000 -0.069 0.000 0.837 236 D CB 0.251 41.091 40.800 0.065 0.000 0.948 236 D HN 0.431 nan 8.370 nan 0.000 0.507 237 A N 0.147 122.853 122.820 -0.190 0.000 2.252 237 A HA 0.521 4.840 4.320 -0.001 0.000 0.305 237 A C -0.997 176.410 177.584 -0.295 0.000 1.097 237 A CA -0.380 51.560 52.037 -0.162 0.000 0.849 237 A CB 0.564 19.566 19.000 0.002 0.000 1.142 237 A HN 0.064 nan 8.150 nan 0.000 0.499 238 Y N 1.059 121.348 120.300 -0.018 0.000 2.748 238 Y HA 0.301 4.850 4.550 -0.001 0.000 0.359 238 Y C 1.130 177.121 175.900 0.153 0.000 1.030 238 Y CA -0.567 57.555 58.100 0.037 0.000 1.169 238 Y CB 0.754 39.206 38.460 -0.013 0.000 1.127 238 Y HN 0.302 nan 8.280 nan 0.000 0.644 239 V N 0.722 120.800 119.914 0.273 0.000 2.282 239 V HA -0.385 3.735 4.120 -0.001 0.000 0.249 239 V C 2.186 178.432 176.094 0.252 0.000 1.057 239 V CA 2.566 65.064 62.300 0.330 0.000 1.032 239 V CB -0.310 31.622 31.823 0.182 0.000 0.645 239 V HN 0.697 nan 8.190 nan 0.000 0.447 240 N N 0.165 118.970 118.700 0.174 0.000 2.166 240 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 240 N C 1.777 177.374 175.510 0.145 0.000 1.019 240 N CA 1.704 54.831 53.050 0.128 0.000 0.856 240 N CB -0.125 38.419 38.487 0.095 0.000 0.993 240 N HN 0.621 nan 8.380 nan 0.000 0.426 241 E N -1.426 118.884 120.200 0.184 0.000 2.299 241 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 241 E C 1.149 177.857 176.600 0.181 0.000 0.998 241 E CA -0.120 56.361 56.400 0.136 0.000 0.851 241 E CB -0.167 29.585 29.700 0.085 0.000 0.795 241 E HN 0.455 nan 8.360 nan 0.000 0.492 242 W N 2.183 123.500 121.300 0.030 0.000 2.304 242 W HA -0.250 4.409 4.660 -0.001 0.000 0.315 242 W C 2.109 178.622 176.519 -0.011 0.000 1.233 242 W CA 1.783 59.136 57.345 0.012 0.000 1.261 242 W CB -0.632 28.848 29.460 0.034 0.000 1.150 242 W HN -0.006 nan 8.180 nan 0.000 0.494 243 S N -0.259 115.590 115.700 0.248 0.000 2.359 243 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 243 S C 1.749 176.405 174.600 0.092 0.000 1.035 243 S CA 2.340 60.604 58.200 0.106 0.000 1.018 243 S CB -0.809 62.412 63.200 0.035 0.000 0.876 243 S HN 0.275 nan 8.310 nan 0.000 0.448 244 T N 1.957 116.556 114.554 0.075 0.000 2.788 244 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 244 T C 2.144 176.855 174.700 0.019 0.000 1.044 244 T CA 1.452 63.572 62.100 0.034 0.000 1.139 244 T CB -0.368 68.509 68.868 0.015 0.000 0.867 244 T HN 0.345 nan 8.240 nan 0.000 0.454 245 S N 1.068 116.780 115.700 0.019 0.000 2.368 245 S HA 0.029 4.499 4.470 -0.001 0.000 0.225 245 S C 2.033 176.648 174.600 0.026 0.000 1.030 245 S CA 0.819 58.990 58.200 -0.048 0.000 0.999 245 S CB -0.369 62.754 63.200 -0.127 0.000 0.844 245 S HN 0.427 nan 8.310 nan 0.000 0.459 246 I N 1.546 122.185 120.570 0.115 0.000 2.252 246 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 246 I C 2.514 178.675 176.117 0.074 0.000 1.102 246 I CA 1.016 62.391 61.300 0.125 0.000 1.385 246 I CB -0.301 37.790 38.000 0.152 0.000 1.064 246 I HN 0.204 nan 8.210 nan 0.000 0.414 247 E N 0.847 121.076 120.200 0.049 0.000 2.153 247 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 247 E C 1.803 178.406 176.600 0.006 0.000 0.988 247 E CA 0.957 57.370 56.400 0.021 0.000 0.811 247 E CB -0.402 29.304 29.700 0.011 0.000 0.746 247 E HN 0.507 nan 8.360 nan 0.000 0.466 248 N N 0.439 119.151 118.700 0.021 0.000 2.188 248 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 248 N C 2.002 177.535 175.510 0.039 0.000 1.018 248 N CA 0.654 53.727 53.050 0.038 0.000 0.858 248 N CB -0.225 38.306 38.487 0.073 0.000 0.989 248 N HN 0.019 nan 8.380 nan 0.000 0.426 249 V N 1.593 121.561 119.914 0.091 0.000 2.307 249 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 249 V C 2.382 178.434 176.094 -0.071 0.000 1.045 249 V CA 1.091 63.435 62.300 0.075 0.000 1.024 249 V CB -0.512 31.427 31.823 0.193 0.000 0.651 249 V HN 0.203 nan 8.190 nan 0.000 0.449 250 L N -0.475 120.740 121.223 -0.015 0.000 2.131 250 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 250 L C 2.549 179.357 176.870 -0.103 0.000 1.092 250 L CA 1.670 56.493 54.840 -0.029 0.000 0.759 250 L CB -0.579 41.481 42.059 0.003 0.000 0.903 250 L HN 0.302 nan 8.230 nan 0.000 0.435 251 K N -0.448 119.871 120.400 -0.134 0.000 2.103 251 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 251 K C 2.271 178.692 176.600 -0.298 0.000 1.052 251 K CA 0.864 57.052 56.287 -0.165 0.000 0.945 251 K CB -0.089 32.334 32.500 -0.129 0.000 0.722 251 K HN 0.160 nan 8.250 nan 0.000 0.443 252 R N 0.204 120.398 120.500 -0.510 0.000 2.090 252 R HA -0.069 4.270 4.340 -0.001 0.000 0.228 252 R C -0.135 175.580 176.300 -0.975 0.000 1.110 252 R CA 1.100 56.660 56.100 -0.899 0.000 0.973 252 R CB 0.261 29.642 30.300 -1.533 0.000 0.869 252 R HN 0.070 nan 8.270 nan 0.000 0.440 253 Y N 0.560 120.581 120.300 -0.466 0.000 2.555 253 Y HA 0.394 4.943 4.550 -0.001 0.000 0.326 253 Y C -0.525 175.211 175.900 -0.273 0.000 0.984 253 Y CA -1.114 56.640 58.100 -0.576 0.000 1.298 253 Y CB 1.031 38.814 38.460 -1.127 0.000 1.094 253 Y HN -0.210 nan 8.280 nan 0.000 0.500 254 R N 1.361 121.843 120.500 -0.029 0.000 2.459 254 R HA 0.398 4.738 4.340 -0.001 0.000 0.281 254 R C -0.238 176.127 176.300 0.109 0.000 1.050 254 R CA -0.843 55.272 56.100 0.025 0.000 1.055 254 R CB 0.059 30.363 30.300 0.008 0.000 1.045 254 R HN 0.654 nan 8.270 nan 0.000 0.495 255 N N 0.227 118.996 118.700 0.114 0.000 2.725 255 N HA -0.163 4.577 4.740 -0.001 0.000 0.256 255 N C -1.393 174.264 175.510 0.245 0.000 1.087 255 N CA 0.390 53.530 53.050 0.150 0.000 0.690 255 N CB -1.252 37.318 38.487 0.139 0.000 0.891 255 N HN 0.480 nan 8.380 nan 0.000 0.553 256 I N 0.137 120.844 120.570 0.228 0.000 2.342 256 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 256 I C 1.227 177.442 176.117 0.164 0.000 1.010 256 I CA -0.621 60.857 61.300 0.297 0.000 1.308 256 I CB 1.017 39.179 38.000 0.269 0.000 1.400 256 I HN 0.275 nan 8.210 nan 0.000 0.488 257 N N 4.412 123.181 118.700 0.115 0.000 2.305 257 N HA 0.147 4.886 4.740 -0.001 0.000 0.179 257 N C 0.171 175.702 175.510 0.035 0.000 1.019 257 N CA 0.530 53.611 53.050 0.051 0.000 0.869 257 N CB 0.367 38.863 38.487 0.014 0.000 1.000 257 N HN 0.694 nan 8.380 nan 0.000 0.431 258 A N 0.047 122.883 122.820 0.027 0.000 2.515 258 A HA 0.675 4.994 4.320 -0.001 0.000 0.298 258 A C -1.271 176.336 177.584 0.038 0.000 1.059 258 A CA -0.469 51.576 52.037 0.013 0.000 0.698 258 A CB 1.790 20.771 19.000 -0.031 0.000 1.289 258 A HN -0.131 nan 8.150 nan 0.000 0.404 259 V N 1.603 121.541 119.914 0.040 0.000 2.577 259 V HA 0.446 4.566 4.120 -0.001 0.000 0.303 259 V C -0.623 175.488 176.094 0.028 0.000 1.042 259 V CA -0.568 61.766 62.300 0.058 0.000 0.872 259 V CB 1.752 33.626 31.823 0.084 0.000 0.998 259 V HN 0.699 nan 8.190 nan 0.000 0.423 260 V N 7.818 127.740 119.914 0.014 0.000 2.333 260 V HA 0.371 4.491 4.120 -0.001 0.000 0.274 260 V C -1.880 174.213 176.094 -0.001 0.000 1.028 260 V CA -1.531 60.763 62.300 -0.011 0.000 0.851 260 V CB 1.506 33.301 31.823 -0.046 0.000 1.000 260 V HN 0.714 nan 8.190 nan 0.000 0.456 261 P HA 0.170 nan 4.420 nan 0.000 0.276 261 P C 0.991 178.268 177.300 -0.038 0.000 1.252 261 P CA -0.122 62.992 63.100 0.024 0.000 0.802 261 P CB 1.334 33.071 31.700 0.061 0.000 1.035 262 G N -0.187 108.580 108.800 -0.056 0.000 2.443 262 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.219 262 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.219 262 G C 0.474 175.053 174.900 -0.535 0.000 1.131 262 G CA 0.666 45.615 45.100 -0.251 0.000 0.775 262 G HN 0.634 nan 8.290 nan 0.000 0.547 263 H N -1.239 117.845 119.070 0.024 0.000 2.954 263 H HA 0.500 5.056 4.556 -0.001 0.000 0.361 263 H C 0.443 175.801 175.328 0.049 0.000 1.122 263 H CA -0.181 55.898 56.048 0.052 0.000 1.217 263 H CB 1.642 31.451 29.762 0.080 0.000 1.776 263 H HN 0.503 nan 8.280 nan 0.000 0.533 264 G N 2.017 110.907 108.800 0.150 0.000 2.498 264 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.651 264 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.651 264 G C -0.507 174.426 174.900 0.055 0.000 1.284 264 G CA -0.865 44.294 45.100 0.099 0.000 0.950 264 G HN 0.472 nan 8.290 nan 0.000 0.511 278 G N 1.866 110.670 108.800 0.006 0.000 3.107 278 G HA2 0.848 4.807 3.960 -0.001 0.000 0.233 278 G HA3 0.848 4.807 3.960 -0.001 0.000 0.233 278 G C -1.466 173.445 174.900 0.019 0.000 1.168 278 G CA 0.460 45.565 45.100 0.009 0.000 0.801 278 G HN 0.848 nan 8.290 nan 0.000 0.605 279 D N -1.493 118.925 120.400 0.030 0.000 2.846 279 D HA 0.255 4.894 4.640 -0.001 0.000 0.273 279 D C 1.186 177.524 176.300 0.064 0.000 1.145 279 D CA -0.688 53.339 54.000 0.045 0.000 1.091 279 D CB 0.737 41.559 40.800 0.036 0.000 1.364 279 D HN 0.392 nan 8.370 nan 0.000 0.613 280 K N -0.504 119.940 120.400 0.073 0.000 2.218 280 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 280 K C 1.892 178.535 176.600 0.071 0.000 1.046 280 K CA 1.695 58.031 56.287 0.081 0.000 0.933 280 K CB -0.891 31.655 32.500 0.076 0.000 0.728 280 K HN 0.519 nan 8.250 nan 0.000 0.454 281 G N 1.357 110.191 108.800 0.057 0.000 2.475 281 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 281 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 281 G C 1.403 176.354 174.900 0.085 0.000 1.125 281 G CA 0.736 45.869 45.100 0.056 0.000 0.755 281 G HN 0.240 nan 8.290 nan 0.000 0.565 282 L N -0.338 120.937 121.223 0.086 0.000 2.131 282 L HA -0.025 4.314 4.340 -0.001 0.000 0.210 282 L C 2.870 179.818 176.870 0.130 0.000 1.092 282 L CA 0.598 55.511 54.840 0.122 0.000 0.759 282 L CB -0.414 41.705 42.059 0.099 0.000 0.903 282 L HN 0.239 nan 8.230 nan 0.000 0.435 283 L N -0.613 120.673 121.223 0.104 0.000 2.072 283 L HA -0.184 4.155 4.340 -0.001 0.000 0.205 283 L C 2.510 179.416 176.870 0.060 0.000 1.079 283 L CA 0.961 55.854 54.840 0.089 0.000 0.752 283 L CB -0.400 41.715 42.059 0.093 0.000 0.906 283 L HN 0.238 nan 8.230 nan 0.000 0.436 284 L N -0.942 120.321 121.223 0.067 0.000 2.056 284 L HA -0.237 4.103 4.340 -0.001 0.000 0.207 284 L C 2.714 179.615 176.870 0.052 0.000 1.078 284 L CA 1.240 56.109 54.840 0.048 0.000 0.749 284 L CB -0.861 41.229 42.059 0.052 0.000 0.901 284 L HN 0.325 nan 8.230 nan 0.000 0.433 285 H N 0.287 119.350 119.070 -0.011 0.000 2.353 285 H HA -0.148 4.407 4.556 -0.001 0.000 0.300 285 H C 2.157 177.453 175.328 -0.054 0.000 1.090 285 H CA 2.152 58.185 56.048 -0.025 0.000 1.327 285 H CB -0.167 29.587 29.762 -0.012 0.000 1.383 285 H HN 0.096 nan 8.280 nan 0.000 0.508 286 T N 0.979 115.426 114.554 -0.179 0.000 2.788 286 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 286 T C 2.295 176.805 174.700 -0.316 0.000 1.044 286 T CA 1.277 63.198 62.100 -0.297 0.000 1.139 286 T CB -0.296 68.488 68.868 -0.140 0.000 0.867 286 T HN 0.239 nan 8.240 nan 0.000 0.454 287 L N 0.949 122.062 121.223 -0.183 0.000 2.042 287 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 287 L C 2.499 179.270 176.870 -0.166 0.000 1.076 287 L CA 1.213 55.961 54.840 -0.154 0.000 0.749 287 L CB -0.593 41.426 42.059 -0.067 0.000 0.893 287 L HN 0.192 nan 8.230 nan 0.000 0.432 288 D N 0.130 120.436 120.400 -0.157 0.000 2.117 288 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 288 D C 2.393 178.580 176.300 -0.188 0.000 0.987 288 D CA 1.159 55.078 54.000 -0.135 0.000 0.829 288 D CB -0.204 40.545 40.800 -0.085 0.000 0.961 288 D HN 0.282 nan 8.370 nan 0.000 0.460 289 L N 0.302 121.343 121.223 -0.304 0.000 2.079 289 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 289 L C 2.470 179.184 176.870 -0.261 0.000 1.081 289 L CA 0.660 55.319 54.840 -0.300 0.000 0.752 289 L CB -0.325 41.492 42.059 -0.404 0.000 0.896 289 L HN 0.042 nan 8.230 nan 0.000 0.433 290 L N -0.751 120.292 121.223 -0.301 0.000 2.291 290 L HA -0.084 4.256 4.340 -0.001 0.000 0.214 290 L C 1.419 178.201 176.870 -0.147 0.000 1.120 290 L CA 0.459 55.139 54.840 -0.266 0.000 0.799 290 L CB -0.304 41.557 42.059 -0.329 0.000 0.925 290 L HN 0.179 nan 8.230 nan 0.000 0.446 291 K N 0.000 120.327 120.400 -0.121 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 291 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543