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 1m72_1_A DATA FIRST_RESID 40 DATA SEQUENCE RVARMPVDRN APYYNMNHKH RGMAIIFNHE HFDIHSLKSR TGTNVDSDNL DATA SEQUENCE SKVLKTLGFK VTVFPNLKSE EINKFIQQTA EMDHSDADCL LVAVLTHGEL DATA SEQUENCE GMLYAKDTHY KPDNLWYYFT ADKCPTLAGK PKLFFIQACQ GDRLDGGITL DATA SEQUENCE SRXXXXXXXX XSYRIPVHAD FLIAFSTVPG YFSWRNTTRG SWFMQALCEE DATA SEQUENCE LRYAGTERDI LTLLTFVCQK VALDFESNAP DSAMMHQQKQ VPCITSMLTR DATA SEQUENCE LLVFGK 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.297 176.300 -0.006 0.000 0.893 40 R CA 0.000 56.100 56.100 0.001 0.000 0.921 40 R CB 0.000 30.301 30.300 0.002 0.000 0.687 41 V N -0.779 119.132 119.914 -0.005 0.000 2.638 41 V HA 0.974 5.094 4.120 -0.000 0.000 0.306 41 V C 0.075 176.164 176.094 -0.008 0.000 1.052 41 V CA -0.481 61.812 62.300 -0.012 0.000 0.885 41 V CB 1.252 33.070 31.823 -0.009 0.000 0.999 41 V HN 2.305 nan 8.190 nan 0.000 0.424 42 A N 4.141 126.948 122.820 -0.021 0.000 2.430 42 A HA 0.912 5.232 4.320 -0.000 0.000 0.300 42 A C -0.018 177.556 177.584 -0.017 0.000 1.124 42 A CA -0.956 51.077 52.037 -0.008 0.000 0.766 42 A CB 1.277 20.275 19.000 -0.002 0.000 1.328 42 A HN 1.072 nan 8.150 nan 0.000 0.424 43 R N 1.199 121.705 120.500 0.010 0.000 2.537 43 R HA 0.242 4.582 4.340 -0.000 0.000 0.280 43 R C -0.083 176.223 176.300 0.010 0.000 1.058 43 R CA -0.153 55.958 56.100 0.019 0.000 1.057 43 R CB 0.266 30.596 30.300 0.051 0.000 0.973 43 R HN 0.817 nan 8.270 nan 0.000 0.438 44 M N 8.012 127.609 119.600 -0.004 0.000 2.194 44 M HA 0.152 4.632 4.480 -0.000 0.000 0.347 44 M C -1.551 174.802 176.300 0.087 0.000 1.439 44 M CA -1.355 53.944 55.300 -0.003 0.000 1.131 44 M CB 1.174 33.776 32.600 0.002 0.000 1.733 44 M HN 0.558 nan 8.290 nan 0.000 0.467 45 P HA 0.107 nan 4.420 nan 0.000 0.239 45 P C -0.099 177.309 177.300 0.180 0.000 1.188 45 P CA 0.384 63.607 63.100 0.205 0.000 0.794 45 P CB 0.635 32.500 31.700 0.276 0.000 0.937 46 V N 0.855 120.885 119.914 0.195 0.000 3.204 46 V HA 0.254 4.374 4.120 -0.000 0.000 0.298 46 V C -1.569 174.638 176.094 0.188 0.000 1.328 46 V CA -0.982 61.414 62.300 0.160 0.000 1.035 46 V CB 2.491 34.416 31.823 0.170 0.000 1.095 46 V HN 0.020 nan 8.190 nan 0.000 0.442 47 D N 3.965 124.429 120.400 0.106 0.000 2.362 47 D HA 0.116 4.755 4.640 -0.000 0.000 0.242 47 D C 0.981 177.231 176.300 -0.085 0.000 1.132 47 D CA -0.371 53.674 54.000 0.075 0.000 0.907 47 D CB 1.178 41.991 40.800 0.022 0.000 1.195 47 D HN 0.660 nan 8.370 nan 0.000 0.429 48 R N 1.005 121.312 120.500 -0.322 0.000 2.159 48 R HA -0.221 4.119 4.340 -0.000 0.000 0.249 48 R C 0.699 176.704 176.300 -0.493 0.000 1.136 48 R CA 1.799 57.342 56.100 -0.927 0.000 0.951 48 R CB -0.108 29.729 30.300 -0.772 0.000 0.876 48 R HN 0.484 nan 8.270 nan 0.000 0.440 49 N N -0.008 118.532 118.700 -0.265 0.000 2.251 49 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 49 N C -0.665 174.766 175.510 -0.132 0.000 1.124 49 N CA 0.464 53.405 53.050 -0.183 0.000 0.843 49 N CB 1.012 39.419 38.487 -0.134 0.000 1.024 49 N HN 0.233 nan 8.380 nan 0.000 0.501 50 A N 2.325 125.075 122.820 -0.116 0.000 2.520 50 A HA 0.165 4.485 4.320 -0.000 0.000 0.245 50 A C -0.846 176.663 177.584 -0.125 0.000 1.072 50 A CA -0.648 51.346 52.037 -0.071 0.000 0.761 50 A CB 0.395 19.380 19.000 -0.024 0.000 1.004 50 A HN 0.053 nan 8.150 nan 0.000 0.499 51 P HA 0.029 nan 4.420 nan 0.000 0.240 51 P C -0.498 176.525 177.300 -0.463 0.000 1.190 51 P CA 0.979 63.911 63.100 -0.280 0.000 0.781 51 P CB 0.120 31.655 31.700 -0.276 0.000 0.931 52 Y N -1.433 118.787 120.300 -0.133 0.000 2.509 52 Y HA 0.383 4.933 4.550 -0.000 0.000 0.341 52 Y C 0.808 176.627 175.900 -0.135 0.000 1.038 52 Y CA -1.145 56.884 58.100 -0.120 0.000 1.089 52 Y CB 0.831 39.270 38.460 -0.035 0.000 1.241 52 Y HN -0.248 nan 8.280 nan 0.000 0.468 53 Y N 0.872 121.262 120.300 0.151 0.000 2.357 53 Y HA 0.026 4.576 4.550 -0.000 0.000 0.340 53 Y C 0.766 176.742 175.900 0.126 0.000 1.260 53 Y CA -0.231 57.935 58.100 0.109 0.000 1.425 53 Y CB 0.416 38.916 38.460 0.066 0.000 1.326 53 Y HN 0.506 nan 8.280 nan 0.000 0.580 54 N N 2.575 121.462 118.700 0.313 0.000 2.508 54 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 54 N C -0.680 174.983 175.510 0.255 0.000 1.145 54 N CA -0.041 53.132 53.050 0.205 0.000 0.973 54 N CB 0.111 38.685 38.487 0.144 0.000 1.305 54 N HN 0.453 nan 8.380 nan 0.000 0.506 55 M N 2.081 121.791 119.600 0.183 0.000 2.853 55 M HA 0.194 4.674 4.480 -0.000 0.000 0.274 55 M C -0.019 176.352 176.300 0.119 0.000 1.289 55 M CA -0.010 55.399 55.300 0.181 0.000 1.031 55 M CB -0.743 31.940 32.600 0.139 0.000 1.352 55 M HN 0.338 nan 8.290 nan 0.000 0.485 56 N N -0.306 118.431 118.700 0.062 0.000 2.200 56 N HA 0.098 4.838 4.740 -0.000 0.000 0.224 56 N C 0.189 175.660 175.510 -0.065 0.000 1.179 56 N CA -0.030 53.007 53.050 -0.023 0.000 0.877 56 N CB 0.524 38.972 38.487 -0.066 0.000 1.072 56 N HN 0.441 nan 8.380 nan 0.000 0.519 57 H N 1.218 120.284 119.070 -0.008 0.000 2.822 57 H HA -0.009 4.547 4.556 -0.000 0.000 0.373 57 H C 1.298 176.574 175.328 -0.086 0.000 1.223 57 H CA 0.556 56.590 56.048 -0.023 0.000 1.436 57 H CB 1.865 31.634 29.762 0.011 0.000 1.439 57 H HN 0.026 nan 8.280 nan 0.000 0.618 58 K N 0.502 120.882 120.400 -0.033 0.000 2.160 58 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 58 K C -0.079 176.252 176.600 -0.449 0.000 1.047 58 K CA 1.441 57.556 56.287 -0.288 0.000 0.930 58 K CB 0.209 32.465 32.500 -0.406 0.000 0.720 58 K HN 0.498 nan 8.250 nan 0.000 0.450 59 H N -1.240 117.855 119.070 0.043 0.000 2.690 59 H HA 0.115 4.671 4.556 -0.000 0.000 0.368 59 H C 0.265 175.560 175.328 -0.054 0.000 1.150 59 H CA -0.619 55.419 56.048 -0.016 0.000 1.174 59 H CB 2.009 31.760 29.762 -0.019 0.000 1.684 59 H HN -0.024 nan 8.280 nan 0.000 0.538 60 R N 1.719 122.207 120.500 -0.021 0.000 2.073 60 R HA 0.057 4.397 4.340 -0.000 0.000 0.234 60 R C 0.494 176.647 176.300 -0.245 0.000 1.134 60 R CA 1.534 57.491 56.100 -0.238 0.000 0.952 60 R CB 0.018 29.978 30.300 -0.566 0.000 0.850 60 R HN 0.946 nan 8.270 nan 0.000 0.433 61 G N -2.015 106.694 108.800 -0.151 0.000 2.347 61 G HA2 0.003 3.963 3.960 -0.000 0.000 0.341 61 G HA3 0.003 3.963 3.960 -0.000 0.000 0.341 61 G C -1.053 173.923 174.900 0.126 0.000 1.287 61 G CA -0.479 44.624 45.100 0.005 0.000 0.984 61 G HN 0.100 nan 8.290 nan 0.000 0.526 62 M N 0.368 120.089 119.600 0.202 0.000 2.342 62 M HA 0.640 5.119 4.480 -0.000 0.000 0.332 62 M C 0.336 176.777 176.300 0.234 0.000 1.166 62 M CA -0.294 55.124 55.300 0.196 0.000 1.086 62 M CB 1.833 34.530 32.600 0.161 0.000 1.541 62 M HN 1.371 nan 8.290 nan 0.000 0.462 63 A N 3.662 126.535 122.820 0.089 0.000 2.411 63 A HA 0.690 5.010 4.320 -0.000 0.000 0.285 63 A C -0.810 176.700 177.584 -0.123 0.000 1.129 63 A CA -0.752 51.206 52.037 -0.132 0.000 0.736 63 A CB 0.613 19.383 19.000 -0.384 0.000 1.186 63 A HN 0.898 nan 8.150 nan 0.000 0.445 64 I N 0.429 120.943 120.570 -0.093 0.000 2.378 64 I HA 0.691 4.861 4.170 -0.000 0.000 0.291 64 I C -1.008 175.002 176.117 -0.178 0.000 0.992 64 I CA -0.709 60.513 61.300 -0.130 0.000 1.154 64 I CB 1.420 39.424 38.000 0.007 0.000 1.315 64 I HN 0.407 nan 8.210 nan 0.000 0.448 65 I N 6.228 126.641 120.570 -0.262 0.000 2.355 65 I HA 0.340 4.509 4.170 -0.000 0.000 0.288 65 I C -0.941 175.074 176.117 -0.169 0.000 0.999 65 I CA -0.345 60.873 61.300 -0.136 0.000 1.163 65 I CB 1.276 39.205 38.000 -0.118 0.000 1.316 65 I HN 0.472 nan 8.210 nan 0.000 0.454 66 F N 5.257 125.340 119.950 0.221 0.000 2.350 66 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 66 F C 0.681 176.571 175.800 0.150 0.000 1.122 66 F CA -0.383 57.754 58.000 0.228 0.000 1.139 66 F CB 0.450 39.663 39.000 0.354 0.000 1.220 66 F HN 0.463 nan 8.300 nan 0.000 0.499 67 N N 3.556 122.308 118.700 0.086 0.000 2.425 67 N HA 0.166 4.905 4.740 -0.000 0.000 0.268 67 N C -1.184 174.208 175.510 -0.197 0.000 0.991 67 N CA -0.478 52.581 53.050 0.014 0.000 0.931 67 N CB 0.486 38.954 38.487 -0.031 0.000 1.130 67 N HN 0.597 nan 8.380 nan 0.000 0.493 68 H N 2.645 121.771 119.070 0.093 0.000 2.685 68 H HA 0.068 4.623 4.556 -0.000 0.000 0.307 68 H C 0.063 175.314 175.328 -0.128 0.000 1.017 68 H CA -0.260 55.770 56.048 -0.030 0.000 1.237 68 H CB 1.800 31.657 29.762 0.158 0.000 1.409 68 H HN 0.766 nan 8.280 nan 0.000 0.488 69 E N 2.550 122.598 120.200 -0.253 0.000 2.251 69 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 69 E C -0.440 175.890 176.600 -0.449 0.000 0.964 69 E CA 0.255 56.431 56.400 -0.373 0.000 0.868 69 E CB 0.704 30.046 29.700 -0.598 0.000 0.828 69 E HN 0.656 nan 8.360 nan 0.000 0.481 70 H N -1.610 117.272 119.070 -0.313 0.000 2.717 70 H HA 0.396 4.952 4.556 -0.000 0.000 0.366 70 H C -1.449 173.490 175.328 -0.648 0.000 1.132 70 H CA -1.030 54.862 56.048 -0.259 0.000 1.180 70 H CB 1.459 31.164 29.762 -0.095 0.000 1.678 70 H HN -0.087 nan 8.280 nan 0.000 0.537 71 F N 0.262 120.356 119.950 0.240 0.000 2.563 71 F HA 0.202 4.729 4.527 -0.000 0.000 0.316 71 F C 0.599 176.467 175.800 0.113 0.000 1.076 71 F CA -0.926 57.175 58.000 0.169 0.000 0.921 71 F CB 1.554 40.627 39.000 0.123 0.000 1.209 71 F HN 0.568 nan 8.300 nan 0.000 0.462 72 D N 1.711 122.270 120.400 0.265 0.000 2.328 72 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 72 D C 0.150 176.559 176.300 0.181 0.000 1.066 72 D CA 0.730 54.839 54.000 0.181 0.000 0.861 72 D CB 0.144 41.027 40.800 0.139 0.000 0.912 72 D HN 0.151 nan 8.370 nan 0.000 0.521 73 I N 0.558 121.252 120.570 0.206 0.000 2.312 73 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 73 I C 1.537 177.710 176.117 0.094 0.000 1.031 73 I CA -0.347 61.023 61.300 0.118 0.000 1.293 73 I CB 1.342 39.343 38.000 0.002 0.000 1.403 73 I HN -0.111 nan 8.210 nan 0.000 0.484 74 H N 4.435 123.513 119.070 0.014 0.000 2.297 74 H HA -0.293 4.263 4.556 -0.000 0.000 0.289 74 H C 2.153 177.458 175.328 -0.037 0.000 1.105 74 H CA 2.648 58.696 56.048 -0.000 0.000 1.219 74 H CB 0.277 30.038 29.762 -0.003 0.000 1.351 74 H HN 0.680 nan 8.280 nan 0.000 0.481 75 S N -0.136 115.564 115.700 0.000 0.000 2.500 75 S HA -0.031 4.439 4.470 -0.000 0.000 0.239 75 S C 0.663 175.122 174.600 -0.236 0.000 0.989 75 S CA 0.408 58.540 58.200 -0.114 0.000 0.951 75 S CB -0.329 62.819 63.200 -0.086 0.000 0.759 75 S HN 0.296 nan 8.310 nan 0.000 0.523 76 L N 2.428 123.498 121.223 -0.255 0.000 2.272 76 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 76 L C -0.020 176.811 176.870 -0.066 0.000 1.032 76 L CA -0.995 53.637 54.840 -0.347 0.000 0.810 76 L CB 1.312 43.034 42.059 -0.563 0.000 1.205 76 L HN 0.156 nan 8.230 nan 0.000 0.422 77 K N 1.746 122.132 120.400 -0.023 0.000 2.126 77 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 77 K C -0.048 176.774 176.600 0.369 0.000 1.007 77 K CA -0.527 55.843 56.287 0.139 0.000 0.928 77 K CB 0.747 33.293 32.500 0.076 0.000 1.013 77 K HN 0.303 nan 8.250 nan 0.000 0.473 78 S N 0.769 116.660 115.700 0.318 0.000 2.568 78 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 78 S C -0.041 174.712 174.600 0.255 0.000 1.338 78 S CA -0.517 57.908 58.200 0.374 0.000 1.045 78 S CB 0.116 63.554 63.200 0.398 0.000 0.873 78 S HN 0.467 nan 8.310 nan 0.000 0.516 79 R N 1.987 122.586 120.500 0.164 0.000 3.559 79 R HA 0.157 4.497 4.340 -0.000 0.000 0.273 79 R C -0.377 175.947 176.300 0.041 0.000 1.423 79 R CA -0.217 55.922 56.100 0.065 0.000 1.581 79 R CB -0.035 30.262 30.300 -0.006 0.000 1.338 79 R HN 0.494 nan 8.270 nan 0.000 0.667 80 T N 0.509 115.107 114.554 0.073 0.000 2.871 80 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 80 T C 1.441 176.180 174.700 0.065 0.000 0.998 80 T CA 1.261 63.401 62.100 0.067 0.000 1.162 80 T CB 1.018 69.940 68.868 0.089 0.000 0.947 80 T HN 0.838 nan 8.240 nan 0.000 0.536 81 G N 2.560 111.391 108.800 0.051 0.000 2.218 81 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 81 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 81 G C 1.136 176.066 174.900 0.050 0.000 0.994 81 G CA 0.516 45.654 45.100 0.063 0.000 0.637 81 G HN 0.777 nan 8.290 nan 0.000 0.505 82 T N 0.755 115.327 114.554 0.031 0.000 2.867 82 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 82 T C 2.272 176.978 174.700 0.011 0.000 1.057 82 T CA 2.061 64.178 62.100 0.028 0.000 1.136 82 T CB -0.345 68.535 68.868 0.020 0.000 0.874 82 T HN 0.354 nan 8.240 nan 0.000 0.466 83 N N 0.871 119.567 118.700 -0.007 0.000 2.289 83 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 83 N C 1.855 177.362 175.510 -0.005 0.000 1.016 83 N CA 0.882 53.922 53.050 -0.017 0.000 0.872 83 N CB -0.487 37.987 38.487 -0.022 0.000 0.973 83 N HN 0.312 nan 8.380 nan 0.000 0.433 84 V N 1.373 121.295 119.914 0.013 0.000 2.307 84 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 84 V C 1.719 177.820 176.094 0.012 0.000 1.045 84 V CA 1.535 63.846 62.300 0.018 0.000 1.024 84 V CB -0.479 31.369 31.823 0.041 0.000 0.651 84 V HN 0.125 nan 8.190 nan 0.000 0.449 85 D N -0.028 120.386 120.400 0.022 0.000 2.106 85 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 85 D C 2.451 178.740 176.300 -0.018 0.000 0.997 85 D CA 1.948 55.956 54.000 0.013 0.000 0.834 85 D CB -0.401 40.422 40.800 0.038 0.000 0.956 85 D HN 0.364 nan 8.370 nan 0.000 0.448 86 S N -0.153 115.537 115.700 -0.017 0.000 2.368 86 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 86 S C 1.433 175.996 174.600 -0.061 0.000 1.030 86 S CA 1.424 59.599 58.200 -0.041 0.000 0.999 86 S CB -0.182 62.993 63.200 -0.041 0.000 0.844 86 S HN 0.104 nan 8.310 nan 0.000 0.459 87 D N 1.191 121.562 120.400 -0.048 0.000 2.097 87 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 87 D C 1.972 178.239 176.300 -0.055 0.000 0.984 87 D CA 0.829 54.798 54.000 -0.051 0.000 0.826 87 D CB -0.828 39.951 40.800 -0.035 0.000 0.973 87 D HN 0.354 nan 8.370 nan 0.000 0.460 88 N N 0.640 119.314 118.700 -0.044 0.000 2.036 88 N HA -0.154 4.586 4.740 -0.000 0.000 0.195 88 N C 1.814 177.276 175.510 -0.081 0.000 1.037 88 N CA 0.700 53.721 53.050 -0.047 0.000 0.855 88 N CB -0.469 38.000 38.487 -0.030 0.000 1.033 88 N HN 0.110 nan 8.380 nan 0.000 0.423 89 L N 0.484 121.646 121.223 -0.102 0.000 2.017 89 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 89 L C 2.497 179.271 176.870 -0.161 0.000 1.073 89 L CA 1.714 56.460 54.840 -0.156 0.000 0.745 89 L CB -1.348 40.609 42.059 -0.170 0.000 0.894 89 L HN 0.148 nan 8.230 nan 0.000 0.432 90 S N -0.908 114.712 115.700 -0.133 0.000 2.370 90 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 90 S C 2.086 176.624 174.600 -0.103 0.000 1.033 90 S CA 1.696 59.819 58.200 -0.129 0.000 1.011 90 S CB -0.176 62.954 63.200 -0.116 0.000 0.852 90 S HN 0.502 nan 8.310 nan 0.000 0.457 91 K N 0.140 120.489 120.400 -0.084 0.000 2.002 91 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 91 K C 2.080 178.641 176.600 -0.065 0.000 1.048 91 K CA 1.516 57.764 56.287 -0.065 0.000 0.930 91 K CB -0.694 31.776 32.500 -0.050 0.000 0.714 91 K HN 0.302 nan 8.250 nan 0.000 0.438 92 V N 1.796 121.662 119.914 -0.079 0.000 2.427 92 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 92 V C 1.892 177.934 176.094 -0.087 0.000 1.051 92 V CA 1.414 63.667 62.300 -0.077 0.000 1.048 92 V CB -0.198 31.575 31.823 -0.084 0.000 0.666 92 V HN 0.273 nan 8.190 nan 0.000 0.456 93 L N -0.577 120.575 121.223 -0.119 0.000 2.093 93 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 93 L C 2.601 179.498 176.870 0.044 0.000 1.085 93 L CA 1.785 56.574 54.840 -0.086 0.000 0.755 93 L CB -0.627 41.264 42.059 -0.279 0.000 0.904 93 L HN 0.256 nan 8.230 nan 0.000 0.435 94 K N -0.104 120.288 120.400 -0.013 0.000 2.063 94 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 94 K C 2.140 178.729 176.600 -0.018 0.000 1.048 94 K CA 2.052 58.335 56.287 -0.006 0.000 0.928 94 K CB -0.311 32.169 32.500 -0.033 0.000 0.713 94 K HN 0.450 nan 8.250 nan 0.000 0.442 95 T N -0.708 113.827 114.554 -0.032 0.000 2.962 95 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 95 T C 1.619 176.287 174.700 -0.054 0.000 1.088 95 T CA 0.828 62.905 62.100 -0.038 0.000 1.127 95 T CB -0.172 68.675 68.868 -0.035 0.000 0.883 95 T HN 0.103 nan 8.240 nan 0.000 0.493 96 L N 0.372 121.556 121.223 -0.065 0.000 2.591 96 L HA 0.368 4.708 4.340 -0.000 0.000 0.228 96 L C 2.130 178.874 176.870 -0.211 0.000 1.133 96 L CA 0.528 55.279 54.840 -0.149 0.000 0.880 96 L CB -0.324 41.586 42.059 -0.247 0.000 1.033 96 L HN 0.634 nan 8.230 nan 0.000 0.450 97 G N -0.777 107.947 108.800 -0.127 0.000 2.179 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 97 G C 0.164 174.954 174.900 -0.184 0.000 0.990 97 G CA -0.618 44.386 45.100 -0.159 0.000 0.646 97 G HN 0.125 nan 8.290 nan 0.000 0.517 98 F N 1.345 121.220 119.950 -0.124 0.000 2.459 98 F HA 0.426 4.953 4.527 -0.000 0.000 0.346 98 F C 1.135 176.878 175.800 -0.096 0.000 1.128 98 F CA 0.369 58.304 58.000 -0.108 0.000 1.268 98 F CB 0.858 39.773 39.000 -0.142 0.000 1.161 98 F HN -0.020 nan 8.300 nan 0.000 0.583 99 K N 3.360 123.819 120.400 0.099 0.000 2.263 99 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 99 K C -1.265 175.343 176.600 0.012 0.000 1.089 99 K CA -0.326 55.968 56.287 0.011 0.000 0.907 99 K CB 0.452 32.927 32.500 -0.042 0.000 1.148 99 K HN 0.453 nan 8.250 nan 0.000 0.470 100 V N 3.746 123.640 119.914 -0.034 0.000 2.546 100 V HA 0.242 4.362 4.120 -0.000 0.000 0.284 100 V C -0.051 175.933 176.094 -0.182 0.000 1.050 100 V CA -0.326 61.912 62.300 -0.104 0.000 0.981 100 V CB 1.611 33.364 31.823 -0.117 0.000 0.990 100 V HN 0.796 nan 8.190 nan 0.000 0.474 101 T N 3.954 118.351 114.554 -0.262 0.000 2.881 101 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 101 T C -0.559 173.800 174.700 -0.568 0.000 0.990 101 T CA -0.360 61.470 62.100 -0.450 0.000 0.976 101 T CB 1.561 70.106 68.868 -0.539 0.000 0.970 101 T HN 0.324 nan 8.240 nan 0.000 0.438 102 V N 4.151 123.734 119.914 -0.552 0.000 2.394 102 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 102 V C -0.749 174.974 176.094 -0.618 0.000 1.031 102 V CA -0.677 61.347 62.300 -0.459 0.000 0.881 102 V CB 0.811 32.473 31.823 -0.269 0.000 0.982 102 V HN 0.841 nan 8.190 nan 0.000 0.451 103 F N 6.846 126.625 119.950 -0.284 0.000 2.325 103 F HA 0.443 4.970 4.527 -0.000 0.000 0.369 103 F C -2.095 173.640 175.800 -0.109 0.000 1.095 103 F CA -2.177 55.711 58.000 -0.186 0.000 1.082 103 F CB 1.967 40.837 39.000 -0.217 0.000 1.289 103 F HN 0.326 nan 8.300 nan 0.000 0.462 104 P HA 0.118 nan 4.420 nan 0.000 0.292 104 P C -0.588 176.681 177.300 -0.051 0.000 1.287 104 P CA -0.322 62.752 63.100 -0.043 0.000 0.800 104 P CB 1.076 32.746 31.700 -0.050 0.000 0.945 105 N N 1.069 119.629 118.700 -0.234 0.000 2.714 105 N HA -0.159 4.580 4.740 -0.000 0.000 0.252 105 N C -0.033 175.506 175.510 0.048 0.000 1.014 105 N CA 0.811 53.767 53.050 -0.156 0.000 0.735 105 N CB -1.509 36.935 38.487 -0.071 0.000 0.924 105 N HN 0.526 nan 8.380 nan 0.000 0.540 106 L N 0.021 121.323 121.223 0.133 0.000 2.466 106 L HA 0.211 4.551 4.340 -0.000 0.000 0.257 106 L C 1.290 178.309 176.870 0.248 0.000 1.189 106 L CA -0.147 54.827 54.840 0.223 0.000 0.813 106 L CB 0.505 42.733 42.059 0.281 0.000 1.118 106 L HN -0.029 nan 8.230 nan 0.000 0.471 107 K N -0.029 120.450 120.400 0.133 0.000 2.126 107 K HA 0.077 4.397 4.320 -0.000 0.000 0.257 107 K C 1.022 177.647 176.600 0.041 0.000 1.007 107 K CA -0.172 56.175 56.287 0.100 0.000 0.928 107 K CB 1.345 33.869 32.500 0.040 0.000 1.013 107 K HN 0.573 nan 8.250 nan 0.000 0.473 108 S N 1.772 117.491 115.700 0.031 0.000 2.380 108 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 108 S C 1.239 175.726 174.600 -0.188 0.000 1.043 108 S CA 1.814 59.965 58.200 -0.081 0.000 1.038 108 S CB -0.110 63.084 63.200 -0.010 0.000 0.872 108 S HN 0.598 nan 8.310 nan 0.000 0.456 109 E N 0.062 120.180 120.200 -0.137 0.000 2.208 109 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 109 E C 2.094 178.553 176.600 -0.234 0.000 0.988 109 E CA 0.952 57.248 56.400 -0.173 0.000 0.828 109 E CB -0.090 29.533 29.700 -0.129 0.000 0.763 109 E HN 0.700 nan 8.360 nan 0.000 0.478 110 E N 0.619 120.684 120.200 -0.224 0.000 2.152 110 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 110 E C 2.006 178.381 176.600 -0.376 0.000 0.983 110 E CA 0.540 56.722 56.400 -0.362 0.000 0.818 110 E CB 0.062 29.620 29.700 -0.236 0.000 0.758 110 E HN 0.245 nan 8.360 nan 0.000 0.467 111 I N 1.695 122.124 120.570 -0.234 0.000 2.163 111 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 111 I C 2.518 178.444 176.117 -0.317 0.000 1.081 111 I CA 0.756 61.876 61.300 -0.299 0.000 1.353 111 I CB -0.331 37.333 38.000 -0.560 0.000 1.054 111 I HN 0.142 nan 8.210 nan 0.000 0.407 112 N N 1.672 120.160 118.700 -0.354 0.000 2.094 112 N HA -0.287 4.453 4.740 -0.000 0.000 0.191 112 N C 1.866 177.205 175.510 -0.285 0.000 1.023 112 N CA 1.837 54.709 53.050 -0.297 0.000 0.857 112 N CB -0.135 38.198 38.487 -0.256 0.000 1.013 112 N HN 0.341 nan 8.380 nan 0.000 0.426 113 K N -0.558 119.662 120.400 -0.301 0.000 2.026 113 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 113 K C 1.982 178.477 176.600 -0.174 0.000 1.048 113 K CA 1.126 57.235 56.287 -0.296 0.000 0.929 113 K CB -0.294 31.970 32.500 -0.394 0.000 0.713 113 K HN 0.034 nan 8.250 nan 0.000 0.439 114 F N 1.694 121.553 119.950 -0.151 0.000 2.171 114 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 114 F C 2.284 178.087 175.800 0.006 0.000 1.090 114 F CA 0.580 58.512 58.000 -0.112 0.000 1.293 114 F CB -0.489 38.311 39.000 -0.333 0.000 1.013 114 F HN 0.036 nan 8.300 nan 0.000 0.486 115 I N 0.060 120.742 120.570 0.187 0.000 2.163 115 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 115 I C 2.305 178.411 176.117 -0.019 0.000 1.085 115 I CA 1.499 62.925 61.300 0.210 0.000 1.347 115 I CB -1.391 36.687 38.000 0.130 0.000 1.044 115 I HN 0.293 nan 8.210 nan 0.000 0.408 116 Q N -0.258 119.370 119.800 -0.286 0.000 2.167 116 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 116 Q C 2.212 178.133 176.000 -0.132 0.000 0.970 116 Q CA 1.204 56.753 55.803 -0.423 0.000 0.855 116 Q CB -0.093 28.324 28.738 -0.535 0.000 0.911 116 Q HN 0.576 nan 8.270 nan 0.000 0.438 117 Q N -0.322 119.477 119.800 -0.002 0.000 2.050 117 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 117 Q C 2.042 178.130 176.000 0.147 0.000 0.980 117 Q CA 1.819 57.674 55.803 0.087 0.000 0.840 117 Q CB 0.117 28.964 28.738 0.181 0.000 0.898 117 Q HN 0.323 nan 8.270 nan 0.000 0.424 118 T N 0.459 115.158 114.554 0.241 0.000 2.708 118 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 118 T C 1.799 176.799 174.700 0.499 0.000 1.037 118 T CA 1.229 63.566 62.100 0.395 0.000 1.146 118 T CB -0.395 68.796 68.868 0.539 0.000 0.865 118 T HN 0.414 nan 8.240 nan 0.000 0.435 119 A N 1.202 124.183 122.820 0.269 0.000 2.024 119 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 119 A C 2.030 179.716 177.584 0.170 0.000 1.164 119 A CA 1.580 53.672 52.037 0.092 0.000 0.643 119 A CB -0.463 18.274 19.000 -0.438 0.000 0.806 119 A HN 0.549 nan 8.150 nan 0.000 0.451 120 E N -0.977 119.291 120.200 0.113 0.000 2.479 120 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 120 E C 0.421 177.063 176.600 0.071 0.000 1.049 120 E CA -0.316 56.131 56.400 0.079 0.000 0.870 120 E CB 0.011 29.731 29.700 0.033 0.000 0.944 120 E HN 0.652 nan 8.360 nan 0.000 0.492 121 M N 0.556 120.201 119.600 0.074 0.000 2.163 121 M HA 0.072 4.552 4.480 -0.000 0.000 0.305 121 M C 0.161 176.377 176.300 -0.141 0.000 1.166 121 M CA -0.257 54.994 55.300 -0.082 0.000 1.132 121 M CB 0.465 32.943 32.600 -0.204 0.000 1.413 121 M HN -0.191 nan 8.290 nan 0.000 0.478 122 D N 0.253 120.552 120.400 -0.168 0.000 2.380 122 D HA 0.084 4.724 4.640 -0.000 0.000 0.230 122 D C 0.099 176.289 176.300 -0.183 0.000 1.154 122 D CA 0.123 54.067 54.000 -0.093 0.000 0.859 122 D CB 0.369 41.148 40.800 -0.035 0.000 1.045 122 D HN 0.466 nan 8.370 nan 0.000 0.495 123 H N 2.484 121.584 119.070 0.051 0.000 2.519 123 H HA 0.106 4.662 4.556 -0.000 0.000 0.289 123 H C 1.471 176.801 175.328 0.004 0.000 1.040 123 H CA -0.095 55.970 56.048 0.028 0.000 1.165 123 H CB 0.519 30.296 29.762 0.026 0.000 1.462 123 H HN 0.325 nan 8.280 nan 0.000 0.555 124 S N 0.696 116.458 115.700 0.103 0.000 2.380 124 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 124 S C 1.107 175.784 174.600 0.128 0.000 1.043 124 S CA 1.468 59.728 58.200 0.100 0.000 1.038 124 S CB -0.010 63.243 63.200 0.089 0.000 0.872 124 S HN 0.501 nan 8.310 nan 0.000 0.456 125 D N 1.019 121.502 120.400 0.139 0.000 2.491 125 D HA 0.457 5.096 4.640 -0.000 0.000 0.228 125 D C -0.100 176.302 176.300 0.170 0.000 1.183 125 D CA 0.091 54.209 54.000 0.198 0.000 0.827 125 D CB 0.276 41.196 40.800 0.200 0.000 0.989 125 D HN 0.295 nan 8.370 nan 0.000 0.494 126 A N 0.248 123.063 122.820 -0.008 0.000 2.340 126 A HA 0.358 4.677 4.320 -0.000 0.000 0.331 126 A C 0.715 178.061 177.584 -0.396 0.000 1.140 126 A CA -0.626 51.379 52.037 -0.054 0.000 0.801 126 A CB 1.675 20.714 19.000 0.064 0.000 1.234 126 A HN -0.192 nan 8.150 nan 0.000 0.469 127 D N -0.081 120.205 120.400 -0.190 0.000 2.137 127 D HA 0.032 4.672 4.640 -0.000 0.000 0.202 127 D C 0.968 177.173 176.300 -0.157 0.000 0.970 127 D CA 2.181 56.092 54.000 -0.148 0.000 0.837 127 D CB -0.074 40.757 40.800 0.051 0.000 0.981 127 D HN 0.803 nan 8.370 nan 0.000 0.475 128 C N -1.489 117.747 119.300 -0.107 0.000 3.254 128 C HA 0.798 5.258 4.460 -0.000 0.000 0.374 128 C C -1.598 173.353 174.990 -0.065 0.000 1.710 128 C CA -1.201 57.757 59.018 -0.100 0.000 1.149 128 C CB 0.911 28.651 27.740 0.000 0.000 2.019 128 C HN 0.164 nan 8.230 nan 0.000 0.427 129 L N 0.603 121.759 121.223 -0.112 0.000 2.445 129 L HA 0.892 5.232 4.340 -0.000 0.000 0.262 129 L C -1.643 175.108 176.870 -0.199 0.000 0.974 129 L CA -0.528 54.212 54.840 -0.166 0.000 0.822 129 L CB 1.803 43.579 42.059 -0.471 0.000 1.339 129 L HN 1.047 nan 8.230 nan 0.000 0.409 130 L N 5.035 126.155 121.223 -0.172 0.000 2.438 130 L HA 0.831 5.171 4.340 -0.000 0.000 0.270 130 L C -1.724 174.985 176.870 -0.267 0.000 0.972 130 L CA -0.576 54.101 54.840 -0.273 0.000 0.831 130 L CB 2.088 43.942 42.059 -0.342 0.000 1.273 130 L HN 0.505 nan 8.230 nan 0.000 0.405 131 V N 4.135 123.868 119.914 -0.303 0.000 2.487 131 V HA 0.838 4.958 4.120 -0.000 0.000 0.298 131 V C -0.127 176.090 176.094 0.204 0.000 1.028 131 V CA -0.347 61.950 62.300 -0.005 0.000 0.860 131 V CB 1.554 33.443 31.823 0.109 0.000 0.991 131 V HN 0.859 nan 8.190 nan 0.000 0.427 132 A N 4.478 127.461 122.820 0.271 0.000 2.386 132 A HA 0.954 5.274 4.320 -0.000 0.000 0.311 132 A C -1.152 176.677 177.584 0.409 0.000 1.068 132 A CA -0.603 51.629 52.037 0.325 0.000 0.743 132 A CB 1.988 21.099 19.000 0.185 0.000 1.258 132 A HN 0.691 nan 8.150 nan 0.000 0.429 133 V N 2.468 122.621 119.914 0.399 0.000 2.638 133 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 133 V C -0.817 175.480 176.094 0.338 0.000 1.052 133 V CA -0.303 62.260 62.300 0.438 0.000 0.885 133 V CB 1.579 33.652 31.823 0.418 0.000 0.999 133 V HN 0.744 nan 8.190 nan 0.000 0.424 134 L N 4.234 125.670 121.223 0.355 0.000 2.345 134 L HA 0.855 5.195 4.340 -0.000 0.000 0.274 134 L C -0.168 176.897 176.870 0.325 0.000 0.999 134 L CA 0.060 55.064 54.840 0.274 0.000 0.849 134 L CB 1.604 43.785 42.059 0.203 0.000 1.220 134 L HN 0.793 nan 8.230 nan 0.000 0.422 135 T N -0.758 113.944 114.554 0.247 0.000 2.658 135 T HA 0.348 4.698 4.350 -0.000 0.000 0.306 135 T C -1.352 173.403 174.700 0.091 0.000 1.544 135 T CA -0.565 61.690 62.100 0.258 0.000 0.991 135 T CB 1.136 70.180 68.868 0.294 0.000 1.774 135 T HN 0.485 nan 8.240 nan 0.000 0.479 136 H N -0.551 118.566 119.070 0.078 0.000 2.505 136 H HA 0.684 5.240 4.556 -0.000 0.000 0.351 136 H C 0.541 175.924 175.328 0.092 0.000 1.151 136 H CA 0.496 56.522 56.048 -0.038 0.000 1.339 136 H CB 1.238 30.790 29.762 -0.350 0.000 1.483 136 H HN 0.926 nan 8.280 nan 0.000 0.558 137 G N 0.547 109.479 108.800 0.220 0.000 2.645 137 G HA2 0.490 4.450 3.960 -0.000 0.000 0.292 137 G HA3 0.490 4.450 3.960 -0.000 0.000 0.292 137 G C -1.272 173.641 174.900 0.021 0.000 1.415 137 G CA -0.648 44.506 45.100 0.090 0.000 0.785 137 G HN 0.525 nan 8.290 nan 0.000 0.483 138 E N -1.361 118.789 120.200 -0.083 0.000 2.458 138 E HA 0.402 4.751 4.350 -0.000 0.000 0.278 138 E C -1.256 175.249 176.600 -0.158 0.000 1.004 138 E CA -1.042 55.274 56.400 -0.140 0.000 0.823 138 E CB 2.532 32.133 29.700 -0.164 0.000 1.396 138 E HN 0.436 nan 8.360 nan 0.000 0.463 139 L N 1.546 122.662 121.223 -0.177 0.000 2.628 139 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 139 L C 0.998 177.767 176.870 -0.169 0.000 1.209 139 L CA 2.051 56.789 54.840 -0.171 0.000 0.930 139 L CB -0.593 41.364 42.059 -0.169 0.000 1.183 139 L HN 0.783 nan 8.230 nan 0.000 0.492 140 G N 3.949 112.656 108.800 -0.154 0.000 2.168 140 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.257 140 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.257 140 G C 0.068 174.866 174.900 -0.169 0.000 0.997 140 G CA 0.629 45.647 45.100 -0.137 0.000 0.708 140 G HN 0.803 nan 8.290 nan 0.000 0.520 141 M N -0.431 119.048 119.600 -0.200 0.000 2.421 141 M HA 0.711 5.191 4.480 -0.000 0.000 0.287 141 M C -1.531 174.554 176.300 -0.359 0.000 1.183 141 M CA -0.843 54.263 55.300 -0.323 0.000 0.916 141 M CB 1.730 34.074 32.600 -0.426 0.000 1.701 141 M HN 0.040 nan 8.290 nan 0.000 0.470 142 L N 3.648 124.524 121.223 -0.578 0.000 2.381 142 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 142 L C -1.680 174.767 176.870 -0.704 0.000 0.997 142 L CA -0.816 53.675 54.840 -0.582 0.000 0.818 142 L CB 2.463 44.093 42.059 -0.715 0.000 1.310 142 L HN 0.671 nan 8.230 nan 0.000 0.416 143 Y N 1.051 121.223 120.300 -0.212 0.000 2.342 143 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 143 Y C 0.647 176.579 175.900 0.054 0.000 1.067 143 Y CA -0.266 57.806 58.100 -0.048 0.000 1.128 143 Y CB 1.851 40.262 38.460 -0.082 0.000 1.200 143 Y HN 0.654 nan 8.280 nan 0.000 0.464 144 A N 3.001 126.034 122.820 0.355 0.000 2.450 144 A HA 0.333 4.653 4.320 -0.000 0.000 0.281 144 A C 1.470 179.315 177.584 0.435 0.000 1.372 144 A CA -0.514 51.682 52.037 0.264 0.000 0.886 144 A CB 0.570 19.745 19.000 0.292 0.000 1.462 144 A HN 0.879 nan 8.150 nan 0.000 0.514 145 K N -0.672 119.953 120.400 0.375 0.000 2.025 145 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 145 K C 1.088 177.884 176.600 0.326 0.000 1.049 145 K CA 2.121 58.583 56.287 0.292 0.000 0.933 145 K CB -0.188 32.419 32.500 0.178 0.000 0.714 145 K HN 0.795 nan 8.250 nan 0.000 0.438 146 D N -1.225 119.325 120.400 0.250 0.000 2.277 146 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 146 D C 0.959 177.382 176.300 0.206 0.000 0.970 146 D CA 0.483 54.600 54.000 0.195 0.000 0.874 146 D CB 0.201 41.073 40.800 0.119 0.000 0.982 146 D HN 0.092 nan 8.370 nan 0.000 0.504 147 T N -1.559 113.131 114.554 0.228 0.000 2.665 147 T HA 0.417 4.767 4.350 -0.000 0.000 0.303 147 T C -1.802 173.001 174.700 0.173 0.000 1.334 147 T CA -0.818 61.386 62.100 0.174 0.000 1.011 147 T CB 0.957 69.807 68.868 -0.030 0.000 1.573 147 T HN 0.333 nan 8.240 nan 0.000 0.492 148 H N -0.077 119.010 119.070 0.028 0.000 2.544 148 H HA 0.800 5.355 4.556 -0.000 0.000 0.342 148 H C -0.843 174.419 175.328 -0.110 0.000 1.185 148 H CA -0.585 55.278 56.048 -0.309 0.000 1.264 148 H CB 0.726 29.981 29.762 -0.845 0.000 1.607 148 H HN 0.794 nan 8.280 nan 0.000 0.550 149 Y N -2.480 117.744 120.300 -0.127 0.000 2.655 149 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 149 Y C -1.220 174.618 175.900 -0.105 0.000 1.154 149 Y CA -1.624 56.404 58.100 -0.119 0.000 1.055 149 Y CB 1.255 39.627 38.460 -0.146 0.000 1.295 149 Y HN 0.574 nan 8.280 nan 0.000 0.465 150 K N 2.393 122.797 120.400 0.007 0.000 2.276 150 K HA 0.218 4.538 4.320 -0.000 0.000 0.283 150 K C -2.193 174.346 176.600 -0.101 0.000 1.044 150 K CA -1.543 54.681 56.287 -0.105 0.000 0.944 150 K CB 1.235 33.669 32.500 -0.112 0.000 1.012 150 K HN 0.437 nan 8.250 nan 0.000 0.472 151 P HA -0.209 nan 4.420 nan 0.000 0.217 151 P C -0.057 176.718 177.300 -0.875 0.000 1.151 151 P CA 1.431 64.403 63.100 -0.214 0.000 0.849 151 P CB 0.186 31.986 31.700 0.165 0.000 0.787 152 D N -1.330 118.572 120.400 -0.830 0.000 2.221 152 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 152 D C 1.515 177.226 176.300 -0.981 0.000 0.982 152 D CA 0.878 54.143 54.000 -1.226 0.000 0.857 152 D CB -0.844 39.698 40.800 -0.429 0.000 0.934 152 D HN 0.361 nan 8.370 nan 0.000 0.475 153 N N 0.108 118.506 118.700 -0.504 0.000 2.289 153 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 153 N C 1.492 176.928 175.510 -0.123 0.000 1.016 153 N CA 0.332 53.232 53.050 -0.251 0.000 0.872 153 N CB -0.005 38.422 38.487 -0.101 0.000 0.973 153 N HN 0.218 nan 8.380 nan 0.000 0.433 154 L N -0.491 120.577 121.223 -0.259 0.000 2.156 154 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 154 L C 1.759 178.869 176.870 0.399 0.000 1.095 154 L CA 1.030 55.947 54.840 0.128 0.000 0.770 154 L CB -0.272 41.933 42.059 0.244 0.000 0.914 154 L HN 0.466 nan 8.230 nan 0.000 0.439 155 W N -3.916 117.424 121.300 0.066 0.000 2.975 155 W HA 0.151 4.811 4.660 -0.000 0.000 0.316 155 W C 2.126 178.774 176.519 0.216 0.000 1.131 155 W CA -0.593 56.772 57.345 0.034 0.000 1.624 155 W CB -1.015 27.996 29.460 -0.748 0.000 1.038 155 W HN -0.069 nan 8.180 nan 0.000 0.571 156 Y N 1.580 121.825 120.300 -0.091 0.000 2.102 156 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 156 Y C 1.622 177.396 175.900 -0.209 0.000 1.178 156 Y CA 2.123 60.090 58.100 -0.221 0.000 1.146 156 Y CB -0.937 37.215 38.460 -0.514 0.000 0.968 156 Y HN 0.072 nan 8.280 nan 0.000 0.504 157 Y N -1.617 118.640 120.300 -0.071 0.000 2.632 157 Y HA -0.031 4.519 4.550 -0.000 0.000 0.301 157 Y C 0.709 176.364 175.900 -0.408 0.000 1.172 157 Y CA 0.352 58.243 58.100 -0.349 0.000 1.328 157 Y CB -0.407 37.805 38.460 -0.414 0.000 1.016 157 Y HN 0.105 nan 8.280 nan 0.000 0.529 158 F N -1.143 118.999 119.950 0.320 0.000 2.683 158 F HA 0.135 4.662 4.527 -0.000 0.000 0.306 158 F C 1.028 177.050 175.800 0.370 0.000 1.102 158 F CA -0.869 57.345 58.000 0.357 0.000 1.244 158 F CB -0.440 38.846 39.000 0.476 0.000 1.029 158 F HN -0.245 nan 8.300 nan 0.000 0.545 159 T N -1.481 113.289 114.554 0.361 0.000 2.940 159 T HA 0.298 4.648 4.350 -0.000 0.000 0.309 159 T C 1.620 176.394 174.700 0.123 0.000 1.056 159 T CA 0.066 62.302 62.100 0.226 0.000 1.137 159 T CB 1.548 70.306 68.868 -0.183 0.000 0.976 159 T HN 0.232 nan 8.240 nan 0.000 0.547 160 A N 2.955 125.843 122.820 0.113 0.000 1.954 160 A HA -0.271 4.048 4.320 -0.000 0.000 0.222 160 A C 2.107 179.710 177.584 0.032 0.000 1.199 160 A CA 2.224 54.302 52.037 0.067 0.000 0.657 160 A CB -1.021 18.012 19.000 0.054 0.000 0.823 160 A HN 1.032 nan 8.150 nan 0.000 0.463 161 D N -0.527 119.868 120.400 -0.008 0.000 2.219 161 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 161 D C 1.577 177.869 176.300 -0.013 0.000 0.970 161 D CA 1.611 55.600 54.000 -0.018 0.000 0.851 161 D CB -0.419 40.354 40.800 -0.044 0.000 0.943 161 D HN 0.573 nan 8.370 nan 0.000 0.488 162 K N -1.114 119.273 120.400 -0.021 0.000 2.323 162 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 162 K C 0.241 176.865 176.600 0.041 0.000 1.043 162 K CA 0.143 56.420 56.287 -0.016 0.000 0.997 162 K CB 0.658 33.104 32.500 -0.090 0.000 0.807 162 K HN 0.103 nan 8.250 nan 0.000 0.497 163 C N 2.099 121.450 119.300 0.086 0.000 3.517 163 C HA 0.337 4.797 4.460 -0.000 0.000 0.202 163 C C -2.125 172.940 174.990 0.125 0.000 1.370 163 C CA -1.978 57.126 59.018 0.144 0.000 1.308 163 C CB 0.054 27.945 27.740 0.253 0.000 1.840 163 C HN 0.161 nan 8.230 nan 0.000 0.525 164 P HA -0.151 nan 4.420 nan 0.000 0.217 164 P C 1.593 178.939 177.300 0.077 0.000 1.148 164 P CA 2.231 65.371 63.100 0.066 0.000 0.834 164 P CB -0.082 31.648 31.700 0.050 0.000 0.783 165 T N -4.185 110.437 114.554 0.113 0.000 3.163 165 T HA 0.033 4.383 4.350 -0.000 0.000 0.260 165 T C 1.310 176.073 174.700 0.105 0.000 1.156 165 T CA 0.607 62.781 62.100 0.122 0.000 1.072 165 T CB -0.793 68.171 68.868 0.160 0.000 0.937 165 T HN 0.103 nan 8.240 nan 0.000 0.528 166 L N 0.266 121.531 121.223 0.070 0.000 2.858 166 L HA 0.506 4.846 4.340 -0.000 0.000 0.251 166 L C 1.242 178.102 176.870 -0.017 0.000 1.149 166 L CA -0.597 54.229 54.840 -0.023 0.000 0.955 166 L CB -0.009 41.991 42.059 -0.098 0.000 1.289 166 L HN 0.252 nan 8.230 nan 0.000 0.542 167 A N 0.087 122.923 122.820 0.027 0.000 2.520 167 A HA 0.402 4.722 4.320 -0.000 0.000 0.245 167 A C 1.452 179.066 177.584 0.050 0.000 1.072 167 A CA 0.839 52.895 52.037 0.033 0.000 0.761 167 A CB -0.169 18.848 19.000 0.029 0.000 1.004 167 A HN 0.599 nan 8.150 nan 0.000 0.499 168 G N 1.784 110.633 108.800 0.082 0.000 2.184 168 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.264 168 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.264 168 G C 0.162 175.187 174.900 0.208 0.000 0.975 168 G CA 0.943 46.146 45.100 0.173 0.000 0.642 168 G HN 0.881 nan 8.290 nan 0.000 0.536 169 K N 1.205 121.623 120.400 0.030 0.000 2.207 169 K HA 0.524 4.844 4.320 -0.000 0.000 0.255 169 K C -2.591 173.779 176.600 -0.384 0.000 0.941 169 K CA -2.158 54.049 56.287 -0.133 0.000 0.825 169 K CB 2.662 35.080 32.500 -0.137 0.000 1.119 169 K HN 0.019 nan 8.250 nan 0.000 0.430 170 P HA 0.059 nan 4.420 nan 0.000 0.271 170 P C -1.284 175.771 177.300 -0.408 0.000 1.220 170 P CA -0.147 62.563 63.100 -0.650 0.000 0.768 170 P CB 0.594 31.800 31.700 -0.824 0.000 0.848 171 K N 3.696 123.841 120.400 -0.424 0.000 2.425 171 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 171 K C -0.369 176.085 176.600 -0.244 0.000 0.978 171 K CA -0.553 55.477 56.287 -0.429 0.000 0.883 171 K CB 1.107 33.208 32.500 -0.665 0.000 1.110 171 K HN 0.428 nan 8.250 nan 0.000 0.436 172 L N 3.642 124.633 121.223 -0.386 0.000 2.307 172 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 172 L C -0.794 175.710 176.870 -0.610 0.000 1.023 172 L CA -0.895 53.776 54.840 -0.281 0.000 0.810 172 L CB 0.516 42.570 42.059 -0.008 0.000 1.231 172 L HN 0.387 nan 8.230 nan 0.000 0.423 173 F N 2.305 122.134 119.950 -0.201 0.000 2.529 173 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 173 F C -0.543 175.044 175.800 -0.354 0.000 1.118 173 F CA -0.531 57.429 58.000 -0.068 0.000 0.915 173 F CB 1.661 40.727 39.000 0.110 0.000 1.161 173 F HN 0.127 nan 8.300 nan 0.000 0.445 174 F N 4.041 124.118 119.950 0.212 0.000 2.477 174 F HA 0.645 5.172 4.527 -0.000 0.000 0.335 174 F C -0.404 175.508 175.800 0.187 0.000 1.130 174 F CA -0.801 57.329 58.000 0.216 0.000 0.948 174 F CB 1.590 40.694 39.000 0.174 0.000 1.154 174 F HN 0.186 nan 8.300 nan 0.000 0.439 175 I N 3.206 123.893 120.570 0.194 0.000 2.410 175 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 175 I C -0.845 175.337 176.117 0.109 0.000 1.009 175 I CA -0.928 60.381 61.300 0.014 0.000 1.111 175 I CB 1.840 39.504 38.000 -0.561 0.000 1.262 175 I HN 0.385 nan 8.210 nan 0.000 0.443 176 Q N 6.314 126.253 119.800 0.232 0.000 2.430 176 Q HA 0.810 5.150 4.340 -0.000 0.000 0.245 176 Q C -1.156 174.947 176.000 0.170 0.000 1.021 176 Q CA -0.334 55.618 55.803 0.248 0.000 0.867 176 Q CB 1.244 30.152 28.738 0.284 0.000 1.210 176 Q HN 0.789 nan 8.270 nan 0.000 0.487 177 A N 2.179 125.089 122.820 0.150 0.000 2.549 177 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 177 A C -0.988 176.677 177.584 0.136 0.000 1.034 177 A CA -0.746 51.374 52.037 0.138 0.000 0.655 177 A CB 0.357 19.444 19.000 0.146 0.000 1.299 177 A HN 0.653 nan 8.150 nan 0.000 0.427 178 C N 0.476 119.834 119.300 0.096 0.000 2.604 178 C HA 0.449 4.909 4.460 -0.000 0.000 0.396 178 C C 1.282 176.285 174.990 0.021 0.000 1.282 178 C CA 0.012 59.054 59.018 0.040 0.000 2.292 178 C CB 0.423 28.153 27.740 -0.016 0.000 2.633 178 C HN 0.771 nan 8.230 nan 0.000 0.620 179 Q N 0.998 120.778 119.800 -0.032 0.000 2.157 179 Q HA 0.370 4.710 4.340 -0.000 0.000 0.229 179 Q C 0.592 176.493 176.000 -0.165 0.000 0.827 179 Q CA 0.178 55.928 55.803 -0.088 0.000 1.055 179 Q CB 0.794 29.460 28.738 -0.120 0.000 1.157 179 Q HN 1.102 nan 8.270 nan 0.000 0.482 180 G N 1.785 110.443 108.800 -0.237 0.000 2.339 180 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.275 180 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.275 180 G C -1.425 173.065 174.900 -0.684 0.000 1.323 180 G CA -0.193 44.683 45.100 -0.374 0.000 0.927 180 G HN 0.213 nan 8.290 nan 0.000 0.486 181 D N -0.876 119.004 120.400 -0.867 0.000 2.599 181 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 181 D C 0.668 176.242 176.300 -1.209 0.000 1.313 181 D CA -0.295 52.751 54.000 -1.589 0.000 0.815 181 D CB 0.156 40.403 40.800 -0.922 0.000 1.077 181 D HN 0.530 nan 8.370 nan 0.000 0.492 182 R N 0.022 119.984 120.500 -0.898 0.000 2.528 182 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 182 R C -0.287 175.849 176.300 -0.275 0.000 1.056 182 R CA -0.647 55.042 56.100 -0.685 0.000 1.117 182 R CB 1.339 30.956 30.300 -1.138 0.000 1.085 182 R HN 0.066 nan 8.270 nan 0.000 0.530 183 L N 0.486 121.756 121.223 0.080 0.000 2.342 183 L HA 0.311 4.650 4.340 -0.000 0.000 0.271 183 L C -0.400 176.757 176.870 0.477 0.000 1.008 183 L CA -0.676 54.404 54.840 0.400 0.000 0.818 183 L CB 1.807 44.076 42.059 0.351 0.000 1.296 183 L HN 0.468 nan 8.230 nan 0.000 0.427 184 D N 1.217 121.908 120.400 0.486 0.000 2.460 184 D HA 0.237 4.877 4.640 -0.000 0.000 0.232 184 D C 0.823 177.273 176.300 0.250 0.000 1.079 184 D CA -0.337 53.866 54.000 0.339 0.000 0.864 184 D CB 2.019 42.969 40.800 0.249 0.000 1.048 184 D HN 0.666 nan 8.370 nan 0.000 0.523 185 G N 2.282 111.197 108.800 0.191 0.000 2.679 185 G HA2 0.303 4.263 3.960 -0.000 0.000 0.212 185 G HA3 0.303 4.263 3.960 -0.000 0.000 0.212 185 G C 0.946 175.905 174.900 0.099 0.000 1.137 185 G CA 0.378 45.561 45.100 0.139 0.000 0.787 185 G HN 0.871 nan 8.290 nan 0.000 0.534 186 G N -0.712 108.149 108.800 0.101 0.000 2.877 186 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.279 186 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.279 186 G C -0.521 174.409 174.900 0.050 0.000 1.431 186 G CA -0.027 45.116 45.100 0.071 0.000 0.883 186 G HN 0.946 nan 8.290 nan 0.000 0.547 187 I N -0.856 119.736 120.570 0.037 0.000 2.865 187 I HA 0.643 4.813 4.170 -0.000 0.000 0.302 187 I C 0.077 176.205 176.117 0.018 0.000 1.140 187 I CA -0.819 60.497 61.300 0.027 0.000 1.021 187 I CB 2.263 40.279 38.000 0.026 0.000 1.233 187 I HN 0.699 nan 8.210 nan 0.000 0.427 188 T N 6.979 121.541 114.554 0.013 0.000 2.767 188 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 188 T C -0.312 174.392 174.700 0.007 0.000 0.963 188 T CA -0.320 61.783 62.100 0.006 0.000 1.019 188 T CB 0.593 69.462 68.868 0.002 0.000 0.923 188 T HN 0.275 nan 8.240 nan 0.000 0.468 189 L N 3.003 124.229 121.223 0.005 0.000 2.275 189 L HA 0.639 4.979 4.340 -0.000 0.000 0.288 189 L C 0.430 177.302 176.870 0.003 0.000 1.046 189 L CA -0.481 54.363 54.840 0.006 0.000 0.805 189 L CB 1.534 43.598 42.059 0.008 0.000 1.193 189 L HN 0.571 nan 8.230 nan 0.000 0.426 190 S N 3.990 119.692 115.700 0.003 0.000 2.599 190 S HA 0.775 5.245 4.470 -0.000 0.000 0.287 190 S C -0.725 173.877 174.600 0.002 0.000 1.105 190 S CA -0.492 57.709 58.200 0.001 0.000 0.899 190 S CB 1.400 64.601 63.200 0.001 0.000 1.100 190 S HN 0.699 nan 8.310 nan 0.000 0.482 202 Y N 1.490 121.804 120.300 0.025 0.000 2.504 202 Y HA 0.832 5.382 4.550 -0.000 0.000 0.344 202 Y C -0.923 174.995 175.900 0.030 0.000 1.023 202 Y CA -1.093 57.022 58.100 0.025 0.000 1.020 202 Y CB 0.897 39.370 38.460 0.022 0.000 1.282 202 Y HN -0.018 nan 8.280 nan 0.000 0.454 203 R N 4.141 124.728 120.500 0.145 0.000 2.368 203 R HA 0.703 5.043 4.340 -0.000 0.000 0.302 203 R C -0.648 175.739 176.300 0.145 0.000 1.002 203 R CA -0.775 55.371 56.100 0.076 0.000 0.929 203 R CB 1.604 31.942 30.300 0.062 0.000 1.073 203 R HN 0.907 nan 8.270 nan 0.000 0.464 204 I N -0.682 119.945 120.570 0.096 0.000 2.846 204 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 204 I C -2.404 173.772 176.117 0.098 0.000 1.053 204 I CA -2.958 58.419 61.300 0.128 0.000 1.050 204 I CB 1.953 40.044 38.000 0.153 0.000 1.239 204 I HN 0.355 nan 8.210 nan 0.000 0.439 205 P HA 0.129 nan 4.420 nan 0.000 0.275 205 P C 0.830 178.196 177.300 0.111 0.000 1.227 205 P CA -0.598 62.571 63.100 0.114 0.000 0.781 205 P CB 1.282 33.063 31.700 0.135 0.000 0.906 206 V N -0.343 119.606 119.914 0.059 0.000 3.141 206 V HA -0.131 3.989 4.120 -0.000 0.000 0.265 206 V C 1.016 177.094 176.094 -0.027 0.000 1.126 206 V CA 1.370 63.665 62.300 -0.008 0.000 1.141 206 V CB -1.249 30.513 31.823 -0.102 0.000 0.743 206 V HN 0.533 nan 8.190 nan 0.000 0.492 207 H N 0.637 119.797 119.070 0.150 0.000 2.529 207 H HA 0.591 5.147 4.556 -0.000 0.000 0.277 207 H C 1.174 176.665 175.328 0.271 0.000 1.004 207 H CA 0.483 56.616 56.048 0.142 0.000 1.167 207 H CB 0.409 30.171 29.762 0.001 0.000 1.445 207 H HN 0.646 nan 8.280 nan 0.000 0.554 208 A N 0.639 123.665 122.820 0.343 0.000 2.287 208 A HA 0.248 4.568 4.320 -0.000 0.000 0.273 208 A C 0.209 177.994 177.584 0.335 0.000 1.091 208 A CA -0.206 52.014 52.037 0.305 0.000 0.817 208 A CB 0.397 19.525 19.000 0.213 0.000 1.069 208 A HN 0.450 nan 8.150 nan 0.000 0.492 209 D N -1.632 118.927 120.400 0.266 0.000 2.947 209 D HA -0.141 4.499 4.640 -0.000 0.000 0.224 209 D C -0.877 175.395 176.300 -0.046 0.000 1.132 209 D CA 1.242 55.322 54.000 0.133 0.000 0.801 209 D CB -1.809 39.028 40.800 0.062 0.000 1.097 209 D HN 0.389 nan 8.370 nan 0.000 0.431 210 F N 0.031 120.010 119.950 0.048 0.000 2.480 210 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 210 F C 0.389 176.177 175.800 -0.021 0.000 1.091 210 F CA -1.096 56.923 58.000 0.032 0.000 0.972 210 F CB 1.603 40.579 39.000 -0.040 0.000 1.150 210 F HN -0.132 nan 8.300 nan 0.000 0.467 211 L N 5.055 126.370 121.223 0.154 0.000 2.372 211 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 211 L C -1.309 175.543 176.870 -0.030 0.000 0.988 211 L CA -0.215 54.639 54.840 0.023 0.000 0.833 211 L CB 1.030 43.072 42.059 -0.029 0.000 1.236 211 L HN 0.457 nan 8.230 nan 0.000 0.410 212 I N 5.305 125.803 120.570 -0.121 0.000 2.411 212 I HA 0.614 4.784 4.170 -0.000 0.000 0.284 212 I C -0.248 175.804 176.117 -0.109 0.000 1.012 212 I CA -0.613 60.569 61.300 -0.197 0.000 1.119 212 I CB 1.838 39.559 38.000 -0.466 0.000 1.261 212 I HN 0.743 nan 8.210 nan 0.000 0.448 213 A N 7.051 129.764 122.820 -0.179 0.000 2.267 213 A HA 0.714 5.034 4.320 -0.000 0.000 0.315 213 A C -1.037 176.536 177.584 -0.018 0.000 1.297 213 A CA -0.259 51.756 52.037 -0.038 0.000 0.865 213 A CB 0.242 19.238 19.000 -0.006 0.000 1.165 213 A HN 0.528 nan 8.150 nan 0.000 0.513 214 F N 1.814 121.686 119.950 -0.130 0.000 2.399 214 F HA 0.281 4.808 4.527 -0.000 0.000 0.334 214 F C 1.875 177.314 175.800 -0.601 0.000 1.097 214 F CA 0.483 58.368 58.000 -0.191 0.000 1.076 214 F CB 2.054 41.000 39.000 -0.091 0.000 1.162 214 F HN 0.686 nan 8.300 nan 0.000 0.495 215 S N -0.121 115.204 115.700 -0.625 0.000 2.469 215 S HA -0.050 4.420 4.470 -0.000 0.000 0.238 215 S C 0.710 175.151 174.600 -0.265 0.000 0.998 215 S CA 0.981 58.634 58.200 -0.912 0.000 0.957 215 S CB -0.294 62.762 63.200 -0.240 0.000 0.764 215 S HN 0.662 nan 8.310 nan 0.000 0.514 216 T N 0.016 114.532 114.554 -0.064 0.000 2.843 216 T HA 0.493 4.843 4.350 -0.000 0.000 0.302 216 T C -1.024 173.681 174.700 0.008 0.000 1.232 216 T CA -0.607 61.504 62.100 0.019 0.000 1.009 216 T CB 1.759 70.682 68.868 0.091 0.000 1.254 216 T HN -0.007 nan 8.240 nan 0.000 0.504 217 V N 4.368 124.270 119.914 -0.020 0.000 2.715 217 V HA 0.271 4.391 4.120 -0.000 0.000 0.299 217 V C -1.991 174.109 176.094 0.009 0.000 1.054 217 V CA -1.342 60.919 62.300 -0.066 0.000 1.077 217 V CB 0.973 32.680 31.823 -0.193 0.000 0.972 217 V HN 0.767 nan 8.190 nan 0.000 0.484 218 P HA 0.123 nan 4.420 nan 0.000 0.263 218 P C 0.874 178.224 177.300 0.085 0.000 1.175 218 P CA 1.637 64.692 63.100 -0.075 0.000 0.761 218 P CB 0.318 31.946 31.700 -0.120 0.000 0.794 219 G N 0.958 109.745 108.800 -0.022 0.000 2.217 219 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 219 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 219 G C -0.335 174.360 174.900 -0.342 0.000 0.990 219 G CA -0.337 44.684 45.100 -0.132 0.000 0.627 219 G HN 0.434 nan 8.290 nan 0.000 0.522 220 Y N -0.036 120.172 120.300 -0.153 0.000 2.457 220 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 220 Y C 0.889 176.711 175.900 -0.131 0.000 1.119 220 Y CA -1.620 56.405 58.100 -0.126 0.000 1.143 220 Y CB 0.662 39.120 38.460 -0.004 0.000 1.230 220 Y HN 0.076 nan 8.280 nan 0.000 0.469 221 F N 0.669 120.592 119.950 -0.046 0.000 2.490 221 F HA 0.230 4.757 4.527 -0.000 0.000 0.336 221 F C 0.832 176.530 175.800 -0.170 0.000 1.178 221 F CA 0.483 58.363 58.000 -0.200 0.000 1.301 221 F CB 0.639 39.385 39.000 -0.424 0.000 1.175 221 F HN 0.290 nan 8.300 nan 0.000 0.593 222 S N 1.929 117.609 115.700 -0.033 0.000 2.532 222 S HA 0.478 4.948 4.470 -0.000 0.000 0.299 222 S C -1.400 173.011 174.600 -0.315 0.000 1.105 222 S CA -0.691 57.461 58.200 -0.079 0.000 1.018 222 S CB 0.413 63.622 63.200 0.014 0.000 1.021 222 S HN 0.475 nan 8.310 nan 0.000 0.483 223 W N 3.477 124.465 121.300 -0.521 0.000 2.438 223 W HA 0.650 5.310 4.660 -0.000 0.000 0.324 223 W C 0.595 176.651 176.519 -0.772 0.000 1.119 223 W CA -0.676 56.133 57.345 -0.894 0.000 1.221 223 W CB 0.889 29.170 29.460 -1.966 0.000 1.253 223 W HN 0.613 nan 8.180 nan 0.000 0.555 224 R N 3.080 123.506 120.500 -0.122 0.000 2.621 224 R HA 0.289 4.628 4.340 -0.000 0.000 0.284 224 R C -1.086 175.326 176.300 0.187 0.000 0.998 224 R CA -0.699 55.421 56.100 0.033 0.000 0.895 224 R CB 1.346 31.671 30.300 0.043 0.000 1.195 224 R HN 0.599 nan 8.270 nan 0.000 0.450 225 N N 2.113 120.977 118.700 0.274 0.000 2.421 225 N HA 0.031 4.771 4.740 -0.000 0.000 0.285 225 N C 0.522 176.148 175.510 0.193 0.000 1.027 225 N CA -0.015 53.206 53.050 0.286 0.000 0.918 225 N CB 1.872 40.574 38.487 0.359 0.000 1.152 225 N HN 0.795 nan 8.380 nan 0.000 0.485 226 T N -0.261 114.390 114.554 0.162 0.000 2.929 226 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 226 T C 1.579 176.344 174.700 0.107 0.000 1.085 226 T CA 1.853 64.026 62.100 0.122 0.000 1.125 226 T CB -0.159 68.775 68.868 0.109 0.000 0.874 226 T HN 0.608 nan 8.240 nan 0.000 0.494 227 T N 0.042 114.666 114.554 0.116 0.000 3.056 227 T HA 0.188 4.538 4.350 -0.000 0.000 0.241 227 T C 2.007 176.769 174.700 0.102 0.000 1.006 227 T CA -0.190 61.967 62.100 0.096 0.000 1.115 227 T CB -0.044 68.874 68.868 0.083 0.000 0.939 227 T HN 0.356 nan 8.240 nan 0.000 0.462 228 R N 0.519 121.101 120.500 0.136 0.000 2.280 228 R HA 0.454 4.794 4.340 -0.000 0.000 0.195 228 R C 1.274 177.671 176.300 0.162 0.000 0.935 228 R CA 0.426 56.613 56.100 0.146 0.000 1.033 228 R CB 0.306 30.715 30.300 0.180 0.000 0.964 228 R HN 0.589 nan 8.270 nan 0.000 0.489 229 G N 0.591 109.491 108.800 0.167 0.000 2.631 229 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.504 229 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.504 229 G C -0.400 174.623 174.900 0.204 0.000 1.306 229 G CA -0.431 44.761 45.100 0.153 0.000 0.897 229 G HN 0.254 nan 8.290 nan 0.000 0.520 230 S N -0.394 115.403 115.700 0.162 0.000 2.585 230 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 230 S C 1.227 175.965 174.600 0.230 0.000 1.339 230 S CA 0.727 59.028 58.200 0.168 0.000 1.028 230 S CB 0.719 64.009 63.200 0.150 0.000 0.906 230 S HN 0.876 nan 8.310 nan 0.000 0.528 231 W N 1.410 122.643 121.300 -0.113 0.000 2.355 231 W HA -0.032 4.628 4.660 -0.000 0.000 0.309 231 W C 2.058 178.390 176.519 -0.313 0.000 1.206 231 W CA -0.031 56.950 57.345 -0.607 0.000 1.284 231 W CB -1.687 27.271 29.460 -0.838 0.000 1.145 231 W HN 0.874 nan 8.180 nan 0.000 0.502 232 F N 0.842 120.834 119.950 0.070 0.000 2.069 232 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 232 F C 2.267 178.120 175.800 0.089 0.000 1.113 232 F CA 1.843 59.900 58.000 0.096 0.000 1.214 232 F CB -0.787 38.295 39.000 0.136 0.000 0.978 232 F HN -0.299 nan 8.300 nan 0.000 0.474 233 M N 0.595 120.175 119.600 -0.034 0.000 2.159 233 M HA -0.202 4.277 4.480 -0.000 0.000 0.263 233 M C 2.187 178.437 176.300 -0.084 0.000 1.063 233 M CA 1.781 56.985 55.300 -0.160 0.000 1.110 233 M CB -1.446 31.136 32.600 -0.029 0.000 1.374 233 M HN 0.436 nan 8.290 nan 0.000 0.411 234 Q N -0.396 119.425 119.800 0.034 0.000 2.119 234 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 234 Q C 2.031 178.090 176.000 0.099 0.000 0.972 234 Q CA 1.677 57.537 55.803 0.095 0.000 0.847 234 Q CB -0.707 28.161 28.738 0.218 0.000 0.903 234 Q HN 0.432 nan 8.270 nan 0.000 0.433 235 A N 1.587 124.474 122.820 0.111 0.000 1.898 235 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 235 A C 2.140 179.745 177.584 0.034 0.000 1.181 235 A CA 1.229 53.352 52.037 0.144 0.000 0.620 235 A CB -0.617 18.512 19.000 0.215 0.000 0.819 235 A HN 0.362 nan 8.150 nan 0.000 0.442 236 L N -0.238 120.914 121.223 -0.119 0.000 2.017 236 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 236 L C 2.461 179.249 176.870 -0.136 0.000 1.073 236 L CA 2.239 56.954 54.840 -0.207 0.000 0.745 236 L CB -0.903 40.826 42.059 -0.550 0.000 0.894 236 L HN 0.449 nan 8.230 nan 0.000 0.432 237 C N -0.328 118.896 119.300 -0.126 0.000 2.453 237 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 237 C C 2.713 177.694 174.990 -0.014 0.000 1.262 237 C CA 1.057 60.025 59.018 -0.084 0.000 1.718 237 C CB -0.824 26.873 27.740 -0.071 0.000 2.031 237 C HN 0.692 nan 8.230 nan 0.000 0.480 238 E N 0.768 120.980 120.200 0.019 0.000 2.058 238 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 238 E C 1.950 178.604 176.600 0.091 0.000 0.997 238 E CA 1.607 58.036 56.400 0.049 0.000 0.801 238 E CB -0.109 29.621 29.700 0.050 0.000 0.746 238 E HN 0.521 nan 8.360 nan 0.000 0.450 239 E N 0.335 120.594 120.200 0.098 0.000 2.106 239 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 239 E C 2.070 178.771 176.600 0.168 0.000 0.984 239 E CA 0.706 57.208 56.400 0.170 0.000 0.806 239 E CB -0.109 29.701 29.700 0.183 0.000 0.750 239 E HN 0.310 nan 8.360 nan 0.000 0.458 240 L N -0.182 121.093 121.223 0.087 0.000 2.093 240 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 240 L C 2.700 179.611 176.870 0.070 0.000 1.085 240 L CA 1.185 56.068 54.840 0.072 0.000 0.755 240 L CB -0.323 41.725 42.059 -0.018 0.000 0.904 240 L HN 0.109 nan 8.230 nan 0.000 0.435 241 R N -0.744 119.794 120.500 0.064 0.000 2.073 241 R HA -0.244 4.096 4.340 -0.000 0.000 0.234 241 R C 2.447 178.810 176.300 0.105 0.000 1.134 241 R CA 1.880 58.017 56.100 0.062 0.000 0.952 241 R CB -0.376 29.958 30.300 0.057 0.000 0.850 241 R HN 0.252 nan 8.270 nan 0.000 0.433 242 Y N -0.797 119.514 120.300 0.019 0.000 2.263 242 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 242 Y C 0.972 176.891 175.900 0.032 0.000 1.130 242 Y CA 1.521 59.632 58.100 0.018 0.000 1.179 242 Y CB 0.282 38.750 38.460 0.013 0.000 0.998 242 Y HN 0.163 nan 8.280 nan 0.000 0.532 243 A N -1.428 121.392 122.820 0.000 0.000 2.504 243 A HA 0.378 4.698 4.320 -0.000 0.000 0.263 243 A C 1.720 179.346 177.584 0.070 0.000 0.885 243 A CA 0.281 52.274 52.037 -0.074 0.000 1.086 243 A CB -1.023 17.944 19.000 -0.055 0.000 1.203 243 A HN 0.386 nan 8.150 nan 0.000 0.496 244 G N -0.395 108.469 108.800 0.107 0.000 2.479 244 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 244 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 244 G C 1.259 176.309 174.900 0.250 0.000 1.115 244 G CA 2.022 47.240 45.100 0.196 0.000 0.757 244 G HN 0.390 nan 8.290 nan 0.000 0.560 245 T N -0.398 114.236 114.554 0.134 0.000 3.035 245 T HA 0.104 4.453 4.350 -0.000 0.000 0.259 245 T C 2.172 176.929 174.700 0.095 0.000 1.078 245 T CA 1.170 63.344 62.100 0.123 0.000 1.132 245 T CB 0.154 69.050 68.868 0.046 0.000 0.900 245 T HN 0.490 nan 8.240 nan 0.000 0.480 246 E N -0.080 120.159 120.200 0.065 0.000 2.256 246 E HA 0.194 4.544 4.350 -0.000 0.000 0.198 246 E C 0.725 177.374 176.600 0.082 0.000 0.908 246 E CA 0.010 56.437 56.400 0.045 0.000 0.915 246 E CB 0.545 30.244 29.700 -0.003 0.000 0.890 246 E HN 0.202 nan 8.360 nan 0.000 0.484 247 R N 2.739 123.308 120.500 0.115 0.000 2.441 247 R HA 0.060 4.400 4.340 -0.000 0.000 0.284 247 R C -0.072 176.317 176.300 0.148 0.000 1.070 247 R CA -0.247 55.944 56.100 0.152 0.000 1.047 247 R CB 0.442 30.869 30.300 0.210 0.000 1.016 247 R HN 0.208 nan 8.270 nan 0.000 0.477 248 D N 2.583 123.070 120.400 0.146 0.000 2.399 248 D HA -0.083 4.556 4.640 -0.000 0.000 0.241 248 D C 1.011 177.374 176.300 0.106 0.000 1.133 248 D CA -0.340 53.733 54.000 0.122 0.000 0.890 248 D CB 0.952 41.825 40.800 0.122 0.000 1.201 248 D HN 0.320 nan 8.370 nan 0.000 0.432 249 I N 1.538 122.151 120.570 0.071 0.000 2.248 249 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 249 I C 2.141 178.327 176.117 0.115 0.000 1.107 249 I CA 1.327 62.690 61.300 0.104 0.000 1.373 249 I CB -0.140 37.899 38.000 0.066 0.000 1.055 249 I HN 0.503 nan 8.210 nan 0.000 0.418 250 L N -1.163 120.106 121.223 0.075 0.000 2.156 250 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 250 L C 2.295 179.168 176.870 0.005 0.000 1.095 250 L CA 1.377 56.245 54.840 0.046 0.000 0.770 250 L CB -1.087 40.987 42.059 0.024 0.000 0.914 250 L HN 0.191 nan 8.230 nan 0.000 0.439 251 T N 0.379 114.945 114.554 0.020 0.000 2.812 251 T HA -0.159 4.190 4.350 -0.000 0.000 0.264 251 T C 1.956 176.645 174.700 -0.018 0.000 1.042 251 T CA 1.040 63.121 62.100 -0.032 0.000 1.140 251 T CB -0.159 68.769 68.868 0.099 0.000 0.870 251 T HN 0.185 nan 8.240 nan 0.000 0.445 252 L N 0.505 121.818 121.223 0.149 0.000 2.046 252 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 252 L C 2.222 179.211 176.870 0.199 0.000 1.077 252 L CA 1.280 56.271 54.840 0.251 0.000 0.747 252 L CB -0.241 41.964 42.059 0.243 0.000 0.896 252 L HN 0.259 nan 8.230 nan 0.000 0.432 253 L N -1.270 120.044 121.223 0.152 0.000 2.141 253 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 253 L C 2.415 179.339 176.870 0.091 0.000 1.094 253 L CA 1.249 56.198 54.840 0.180 0.000 0.763 253 L CB -0.697 41.486 42.059 0.208 0.000 0.908 253 L HN 0.272 nan 8.230 nan 0.000 0.437 254 T N -0.181 114.327 114.554 -0.077 0.000 2.720 254 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 254 T C 1.560 176.128 174.700 -0.220 0.000 1.037 254 T CA 1.572 63.537 62.100 -0.225 0.000 1.144 254 T CB -0.328 68.250 68.868 -0.483 0.000 0.864 254 T HN 0.207 nan 8.240 nan 0.000 0.444 255 F N 0.503 120.529 119.950 0.127 0.000 2.407 255 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 255 F C 2.402 178.283 175.800 0.134 0.000 1.097 255 F CA -0.028 58.043 58.000 0.117 0.000 1.422 255 F CB -0.411 38.657 39.000 0.113 0.000 1.067 255 F HN -0.035 nan 8.300 nan 0.000 0.539 256 V N -0.979 119.103 119.914 0.279 0.000 2.307 256 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 256 V C 2.342 178.601 176.094 0.275 0.000 1.045 256 V CA 1.612 64.070 62.300 0.263 0.000 1.024 256 V CB -0.667 31.312 31.823 0.259 0.000 0.651 256 V HN 0.488 nan 8.190 nan 0.000 0.449 257 C N -0.737 118.703 119.300 0.234 0.000 2.413 257 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 257 C C 2.800 177.901 174.990 0.185 0.000 1.248 257 C CA 1.480 60.618 59.018 0.201 0.000 1.742 257 C CB -1.005 26.811 27.740 0.125 0.000 2.017 257 C HN 0.642 nan 8.230 nan 0.000 0.481 258 Q N 0.812 120.722 119.800 0.183 0.000 2.084 258 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 258 Q C 2.268 178.381 176.000 0.188 0.000 0.978 258 Q CA 1.453 57.368 55.803 0.186 0.000 0.844 258 Q CB -0.024 28.868 28.738 0.257 0.000 0.898 258 Q HN 0.638 nan 8.270 nan 0.000 0.426 259 K N -0.322 120.211 120.400 0.221 0.000 2.002 259 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 259 K C 2.147 178.938 176.600 0.320 0.000 1.048 259 K CA 1.522 57.941 56.287 0.220 0.000 0.930 259 K CB -0.311 32.333 32.500 0.239 0.000 0.714 259 K HN 0.109 nan 8.250 nan 0.000 0.438 260 V N 1.772 121.889 119.914 0.338 0.000 2.324 260 V HA -0.281 3.838 4.120 -0.000 0.000 0.250 260 V C 2.463 178.731 176.094 0.290 0.000 1.060 260 V CA 2.168 64.665 62.300 0.329 0.000 1.042 260 V CB -0.792 31.211 31.823 0.301 0.000 0.650 260 V HN 0.384 nan 8.190 nan 0.000 0.450 261 A N -1.006 121.944 122.820 0.216 0.000 2.014 261 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 261 A C 2.152 179.798 177.584 0.104 0.000 1.163 261 A CA 1.510 53.641 52.037 0.156 0.000 0.652 261 A CB -0.257 18.816 19.000 0.122 0.000 0.808 261 A HN 0.532 nan 8.150 nan 0.000 0.449 262 L N -1.526 119.751 121.223 0.090 0.000 2.388 262 L HA 0.094 4.434 4.340 -0.000 0.000 0.209 262 L C 0.916 177.747 176.870 -0.066 0.000 1.061 262 L CA 0.474 55.324 54.840 0.017 0.000 0.834 262 L CB -0.116 41.952 42.059 0.016 0.000 1.029 262 L HN 0.148 nan 8.230 nan 0.000 0.473 263 D N -0.338 120.005 120.400 -0.097 0.000 2.339 263 D HA 0.158 4.797 4.640 -0.000 0.000 0.217 263 D C -0.210 175.659 176.300 -0.719 0.000 1.050 263 D CA 0.486 54.258 54.000 -0.380 0.000 0.856 263 D CB 0.368 40.879 40.800 -0.482 0.000 0.922 263 D HN 0.060 nan 8.370 nan 0.000 0.518 264 F N 0.408 120.061 119.950 -0.494 0.000 2.563 264 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 264 F C 0.185 175.486 175.800 -0.832 0.000 1.076 264 F CA -1.032 56.386 58.000 -0.971 0.000 0.921 264 F CB 2.509 40.370 39.000 -1.900 0.000 1.209 264 F HN -0.382 nan 8.300 nan 0.000 0.462 265 E N 0.943 120.802 120.200 -0.568 0.000 2.347 265 E HA 0.334 4.684 4.350 -0.000 0.000 0.285 265 E C -1.386 175.124 176.600 -0.151 0.000 0.925 265 E CA -0.686 55.566 56.400 -0.245 0.000 0.779 265 E CB 1.678 31.263 29.700 -0.192 0.000 1.233 265 E HN 0.642 nan 8.360 nan 0.000 0.414 266 S N 3.278 118.873 115.700 -0.175 0.000 2.562 266 S HA 0.112 4.581 4.470 -0.000 0.000 0.281 266 S C 0.067 174.534 174.600 -0.221 0.000 1.333 266 S CA -0.566 57.378 58.200 -0.427 0.000 1.052 266 S CB 0.634 63.039 63.200 -1.326 0.000 0.884 266 S HN 0.578 nan 8.310 nan 0.000 0.506 267 N N 1.742 120.411 118.700 -0.052 0.000 2.558 267 N HA 0.453 5.193 4.740 -0.000 0.000 0.242 267 N C -1.146 174.513 175.510 0.249 0.000 0.979 267 N CA -0.530 52.607 53.050 0.145 0.000 0.931 267 N CB 0.865 39.424 38.487 0.119 0.000 1.122 267 N HN 0.830 nan 8.380 nan 0.000 0.508 268 A N 4.742 127.869 122.820 0.511 0.000 3.266 268 A HA 0.385 4.705 4.320 -0.000 0.000 0.310 268 A C -2.134 175.391 177.584 -0.099 0.000 1.066 268 A CA -1.059 51.101 52.037 0.205 0.000 0.839 268 A CB 0.848 19.996 19.000 0.247 0.000 1.192 268 A HN 0.518 nan 8.150 nan 0.000 0.496 269 P HA -0.170 nan 4.420 nan 0.000 0.219 269 P C 1.020 178.204 177.300 -0.193 0.000 1.146 269 P CA 1.520 64.359 63.100 -0.435 0.000 0.808 269 P CB 0.148 31.690 31.700 -0.263 0.000 0.779 270 D N -1.233 119.117 120.400 -0.084 0.000 2.310 270 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 270 D C 0.344 176.634 176.300 -0.017 0.000 0.965 270 D CA 0.821 54.800 54.000 -0.036 0.000 0.879 270 D CB -0.224 40.574 40.800 -0.005 0.000 0.921 270 D HN 0.106 nan 8.370 nan 0.000 0.510 271 S N -0.699 114.999 115.700 -0.004 0.000 2.524 271 S HA 0.555 5.025 4.470 -0.000 0.000 0.227 271 S C 0.814 175.454 174.600 0.065 0.000 1.304 271 S CA -0.112 58.107 58.200 0.032 0.000 1.185 271 S CB 0.863 64.094 63.200 0.051 0.000 1.104 271 S HN 0.237 nan 8.310 nan 0.000 0.475 272 A N 5.580 128.430 122.820 0.049 0.000 1.915 272 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 272 A C 2.132 179.799 177.584 0.138 0.000 1.198 272 A CA 2.416 54.508 52.037 0.092 0.000 0.647 272 A CB -1.000 18.038 19.000 0.063 0.000 0.825 272 A HN 1.098 nan 8.150 nan 0.000 0.456 273 M N -2.686 116.979 119.600 0.108 0.000 2.358 273 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 273 M C 1.268 177.660 176.300 0.154 0.000 1.064 273 M CA 1.813 57.184 55.300 0.118 0.000 1.093 273 M CB -0.249 32.406 32.600 0.092 0.000 1.401 273 M HN 0.219 nan 8.290 nan 0.000 0.440 274 M N -0.569 119.135 119.600 0.172 0.000 2.428 274 M HA 0.214 4.693 4.480 -0.000 0.000 0.239 274 M C -0.146 176.345 176.300 0.318 0.000 1.121 274 M CA 0.263 55.713 55.300 0.250 0.000 1.019 274 M CB -1.250 31.474 32.600 0.207 0.000 1.485 274 M HN 0.306 nan 8.290 nan 0.000 0.484 275 H N 1.107 120.246 119.070 0.114 0.000 2.502 275 H HA 0.267 4.823 4.556 -0.000 0.000 0.327 275 H C -0.035 175.313 175.328 0.032 0.000 1.099 275 H CA 0.669 56.748 56.048 0.053 0.000 1.323 275 H CB 0.640 30.428 29.762 0.043 0.000 1.450 275 H HN 0.200 nan 8.280 nan 0.000 0.502 276 Q N 1.636 121.142 119.800 -0.490 0.000 2.487 276 Q HA -0.223 4.117 4.340 -0.000 0.000 0.279 276 Q C -0.615 175.310 176.000 -0.125 0.000 1.228 276 Q CA 0.344 55.916 55.803 -0.385 0.000 0.873 276 Q CB -0.706 27.784 28.738 -0.413 0.000 1.260 276 Q HN 0.673 nan 8.270 nan 0.000 0.471 277 Q N 0.584 120.338 119.800 -0.076 0.000 2.227 277 Q HA 0.422 4.762 4.340 -0.000 0.000 0.245 277 Q C 0.299 176.377 176.000 0.129 0.000 0.926 277 Q CA -0.108 55.753 55.803 0.098 0.000 0.895 277 Q CB 1.194 30.120 28.738 0.315 0.000 1.230 277 Q HN 0.018 nan 8.270 nan 0.000 0.450 278 K N 1.167 121.712 120.400 0.240 0.000 2.258 278 K HA 0.509 4.829 4.320 -0.000 0.000 0.236 278 K C -0.616 176.231 176.600 0.411 0.000 1.008 278 K CA -0.704 55.757 56.287 0.291 0.000 0.869 278 K CB 1.809 34.412 32.500 0.171 0.000 1.171 278 K HN 0.555 nan 8.250 nan 0.000 0.447 279 Q N 0.510 120.570 119.800 0.434 0.000 2.353 279 Q HA 0.467 4.807 4.340 -0.000 0.000 0.275 279 Q C -2.053 174.109 176.000 0.271 0.000 1.029 279 Q CA -0.674 55.364 55.803 0.392 0.000 0.848 279 Q CB 2.514 31.590 28.738 0.563 0.000 1.390 279 Q HN 0.357 nan 8.270 nan 0.000 0.401 280 V N 4.305 124.314 119.914 0.159 0.000 2.789 280 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 280 V C -2.656 173.479 176.094 0.069 0.000 1.073 280 V CA -2.109 60.260 62.300 0.114 0.000 0.921 280 V CB 2.412 34.268 31.823 0.055 0.000 1.009 280 V HN 0.732 nan 8.190 nan 0.000 0.426 281 P HA 0.360 nan 4.420 nan 0.000 0.277 281 P C -1.457 175.835 177.300 -0.013 0.000 1.271 281 P CA -0.361 62.720 63.100 -0.031 0.000 0.795 281 P CB 0.663 32.356 31.700 -0.013 0.000 1.101 282 C N 2.412 121.695 119.300 -0.028 0.000 2.356 282 C HA 0.501 4.961 4.460 -0.000 0.000 0.324 282 C C -0.896 174.115 174.990 0.034 0.000 1.167 282 C CA -0.610 58.407 59.018 -0.001 0.000 1.420 282 C CB -1.454 26.271 27.740 -0.025 0.000 2.036 282 C HN 0.286 nan 8.230 nan 0.000 0.435 283 I N 5.900 126.490 120.570 0.034 0.000 2.304 283 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 283 I C 0.625 176.749 176.117 0.012 0.000 1.018 283 I CA 0.230 61.556 61.300 0.042 0.000 1.260 283 I CB 1.054 39.090 38.000 0.060 0.000 1.390 283 I HN 0.563 nan 8.210 nan 0.000 0.475 284 T N 4.803 119.355 114.554 -0.004 0.000 2.772 284 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 284 T C 0.126 174.806 174.700 -0.034 0.000 0.994 284 T CA -0.388 61.693 62.100 -0.032 0.000 0.951 284 T CB 1.101 69.932 68.868 -0.063 0.000 0.933 284 T HN 0.584 nan 8.240 nan 0.000 0.447 285 S N 2.793 118.485 115.700 -0.012 0.000 2.478 285 S HA 0.536 5.006 4.470 -0.000 0.000 0.312 285 S C 0.150 174.769 174.600 0.032 0.000 1.094 285 S CA -0.756 57.453 58.200 0.015 0.000 1.081 285 S CB 0.613 63.828 63.200 0.026 0.000 1.007 285 S HN 0.566 nan 8.310 nan 0.000 0.475 286 M N 4.743 124.386 119.600 0.072 0.000 2.484 286 M HA 0.414 4.894 4.480 -0.000 0.000 0.307 286 M C -0.518 175.870 176.300 0.147 0.000 1.149 286 M CA 0.124 55.488 55.300 0.107 0.000 0.972 286 M CB 0.286 32.979 32.600 0.156 0.000 1.400 286 M HN 0.497 nan 8.290 nan 0.000 0.508 287 L N 0.761 122.066 121.223 0.136 0.000 2.462 287 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 287 L C 1.327 178.282 176.870 0.141 0.000 1.166 287 L CA 0.130 55.092 54.840 0.203 0.000 0.880 287 L CB 0.405 42.587 42.059 0.205 0.000 1.142 287 L HN 0.437 nan 8.230 nan 0.000 0.473 288 T N -0.209 114.437 114.554 0.153 0.000 3.060 288 T HA 0.211 4.561 4.350 -0.000 0.000 0.249 288 T C 0.758 175.352 174.700 -0.176 0.000 1.079 288 T CA -0.150 61.953 62.100 0.004 0.000 1.013 288 T CB 0.267 69.155 68.868 0.033 0.000 0.975 288 T HN 0.558 nan 8.240 nan 0.000 0.518 289 R N -0.109 120.169 120.500 -0.371 0.000 2.836 289 R HA 0.655 4.995 4.340 -0.000 0.000 0.269 289 R C -1.056 175.010 176.300 -0.389 0.000 1.010 289 R CA -1.036 54.704 56.100 -0.600 0.000 0.930 289 R CB 1.578 31.221 30.300 -1.095 0.000 1.218 289 R HN 0.100 nan 8.270 nan 0.000 0.473 290 L N 1.847 122.855 121.223 -0.359 0.000 2.417 290 L HA 0.266 4.606 4.340 -0.000 0.000 0.268 290 L C -0.447 176.482 176.870 0.097 0.000 1.158 290 L CA -0.578 54.155 54.840 -0.179 0.000 0.819 290 L CB 0.472 42.250 42.059 -0.468 0.000 1.112 290 L HN 0.292 nan 8.230 nan 0.000 0.458 291 L N 4.313 125.645 121.223 0.182 0.000 2.345 291 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 291 L C -0.848 176.030 176.870 0.013 0.000 0.999 291 L CA -0.324 54.614 54.840 0.162 0.000 0.849 291 L CB 1.435 43.521 42.059 0.045 0.000 1.220 291 L HN 0.205 nan 8.230 nan 0.000 0.422 292 V N 6.185 126.137 119.914 0.063 0.000 2.409 292 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 292 V C 0.741 176.812 176.094 -0.039 0.000 1.020 292 V CA -0.264 62.045 62.300 0.016 0.000 0.848 292 V CB 1.272 33.133 31.823 0.063 0.000 0.990 292 V HN 0.704 nan 8.190 nan 0.000 0.430 293 F N 3.034 123.038 119.950 0.091 0.000 2.113 293 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 293 F C 1.948 177.755 175.800 0.011 0.000 1.103 293 F CA 1.503 59.534 58.000 0.053 0.000 1.248 293 F CB -0.668 38.369 39.000 0.062 0.000 0.999 293 F HN 0.790 nan 8.300 nan 0.000 0.475 294 G N 0.140 109.054 108.800 0.190 0.000 2.578 294 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.284 294 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.284 294 G C 0.141 175.082 174.900 0.068 0.000 1.283 294 G CA 0.204 45.353 45.100 0.082 0.000 0.944 294 G HN 0.445 nan 8.290 nan 0.000 0.558 295 K N 0.000 120.415 120.400 0.025 0.000 2.780 295 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 295 K CA 0.000 56.289 56.287 0.003 0.000 0.838 295 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543