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 1a0s_1_R DATA FIRST_RESID 71 DATA SEQUENCE SGFEFHGYAR SGVIMNDSGA STKSGAYITP AGETGGAIGR LGNQADTYVE DATA SEQUENCE MNLEHKQTLD NGATTRFKVM VADGQTSYND WTASTSDLNV RQAFVELGNL DATA SEQUENCE PTFAGPFKGS TLWAGKRFDR DNFDIHWIDS DVVFLAGTGG GIYDVKWNDG DATA SEQUENCE LRSNFSLYGR NFGDIDDSSN SVQNYILTMN HFAGPLQMMV SGLRAKDNDE DATA SEQUENCE RKDSNGNLAK GDAANTGVHA LLGLHNDSFY GLRDGSSKTA LLYGHGLGAE DATA SEQUENCE VKGIGSDGAL RPGADTWRIA SYGTTPLSEN WSVAPAMLAQ RSKDRYADGD DATA SEQUENCE SYQWATFNLR LIQAINQNFA LAYEGSYQYM DLKPEGYNDR QAVNGSFYKL DATA SEQUENCE TFAPTFKVGS IGDFFSRPEI RFYTSWMDWS KKLNNYASDD ALGSDGFNSG DATA SEQUENCE GEWSFGVQME TWF 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 71 S HA 0.000 nan 4.470 nan 0.000 0.327 71 S C 0.000 174.562 174.600 -0.063 0.000 1.055 71 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 71 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 72 G N 0.876 109.646 108.800 -0.050 0.000 3.420 72 G HA2 0.565 4.522 3.960 -0.005 0.000 0.183 72 G HA3 0.565 4.522 3.960 -0.005 0.000 0.183 72 G C -1.211 173.685 174.900 -0.006 0.000 1.315 72 G CA -0.189 44.880 45.100 -0.052 0.000 0.958 72 G HN 0.873 nan 8.290 nan 0.000 0.745 73 F N 1.804 121.741 119.950 -0.021 0.000 2.379 73 F HA 0.725 5.248 4.527 -0.005 0.000 0.332 73 F C -0.197 175.616 175.800 0.021 0.000 1.096 73 F CA -0.498 57.523 58.000 0.034 0.000 1.105 73 F CB 1.457 40.496 39.000 0.065 0.000 1.189 73 F HN 0.280 nan 8.300 nan 0.000 0.515 74 E N 4.922 124.548 120.200 -0.956 0.000 2.331 74 E HA 0.257 4.604 4.350 -0.005 0.000 0.275 74 E C -2.045 173.915 176.600 -1.066 0.000 0.895 74 E CA -0.863 55.042 56.400 -0.824 0.000 0.753 74 E CB 2.661 32.109 29.700 -0.419 0.000 1.216 74 E HN 0.504 nan 8.360 nan 0.000 0.434 75 F N 4.052 123.471 119.950 -0.885 0.000 2.445 75 F HA 0.381 4.905 4.527 -0.005 0.000 0.348 75 F C -1.030 174.584 175.800 -0.310 0.000 1.125 75 F CA -0.447 57.276 58.000 -0.461 0.000 0.983 75 F CB 0.459 39.435 39.000 -0.040 0.000 1.198 75 F HN 0.432 nan 8.300 nan 0.000 0.436 76 H N 2.943 121.806 119.070 -0.344 0.000 2.771 76 H HA 0.896 5.449 4.556 -0.005 0.000 0.367 76 H C 0.130 174.914 175.328 -0.907 0.000 1.172 76 H CA -0.705 55.016 56.048 -0.546 0.000 1.186 76 H CB 1.846 31.414 29.762 -0.322 0.000 1.790 76 H HN 0.831 nan 8.280 nan 0.000 0.556 77 G N -0.378 107.736 108.800 -1.143 0.000 2.441 77 G HA2 0.339 4.296 3.960 -0.005 0.000 0.294 77 G HA3 0.339 4.296 3.960 -0.005 0.000 0.294 77 G C -2.454 172.113 174.900 -0.557 0.000 1.393 77 G CA -0.676 43.946 45.100 -0.796 0.000 0.796 77 G HN 0.499 nan 8.290 nan 0.000 0.494 78 Y N -0.170 119.963 120.300 -0.277 0.000 2.534 78 Y HA 0.778 5.325 4.550 -0.005 0.000 0.345 78 Y C -0.705 175.222 175.900 0.045 0.000 1.031 78 Y CA -0.277 57.817 58.100 -0.010 0.000 1.022 78 Y CB 2.241 40.752 38.460 0.085 0.000 1.292 78 Y HN 1.546 nan 8.280 nan 0.000 0.459 79 A N 5.481 127.778 122.820 -0.871 0.000 2.532 79 A HA 0.690 5.007 4.320 -0.005 0.000 0.296 79 A C -1.775 175.515 177.584 -0.490 0.000 1.058 79 A CA -0.850 50.901 52.037 -0.475 0.000 0.729 79 A CB 1.254 20.176 19.000 -0.130 0.000 1.285 79 A HN 0.955 nan 8.150 nan 0.000 0.396 80 R N 0.450 120.852 120.500 -0.165 0.000 2.750 80 R HA 0.920 5.257 4.340 -0.005 0.000 0.281 80 R C -0.925 175.420 176.300 0.076 0.000 0.972 80 R CA -0.270 55.836 56.100 0.009 0.000 0.912 80 R CB 2.089 32.512 30.300 0.206 0.000 1.187 80 R HN 1.041 nan 8.270 nan 0.000 0.464 81 S N 0.904 116.644 115.700 0.068 0.000 2.560 81 S HA 0.735 5.202 4.470 -0.005 0.000 0.283 81 S C -1.288 173.347 174.600 0.059 0.000 1.141 81 S CA 0.148 58.393 58.200 0.076 0.000 0.902 81 S CB 1.545 64.773 63.200 0.048 0.000 1.104 81 S HN 1.225 nan 8.310 nan 0.000 0.454 82 G N 1.503 110.348 108.800 0.076 0.000 2.342 82 G HA2 0.526 4.483 3.960 -0.005 0.000 0.297 82 G HA3 0.526 4.483 3.960 -0.005 0.000 0.297 82 G C -2.085 172.838 174.900 0.040 0.000 1.313 82 G CA -0.151 44.974 45.100 0.042 0.000 0.830 82 G HN 1.037 nan 8.290 nan 0.000 0.506 83 V N 0.402 120.317 119.914 0.003 0.000 2.769 83 V HA 0.741 4.858 4.120 -0.005 0.000 0.312 83 V C -0.451 175.770 176.094 0.212 0.000 1.061 83 V CA -0.633 61.659 62.300 -0.013 0.000 0.931 83 V CB 1.755 33.422 31.823 -0.261 0.000 1.010 83 V HN 0.633 nan 8.190 nan 0.000 0.433 84 I N 5.602 126.357 120.570 0.310 0.000 2.534 84 I HA 0.574 4.741 4.170 -0.005 0.000 0.288 84 I C -0.512 175.794 176.117 0.316 0.000 1.077 84 I CA -0.430 61.074 61.300 0.341 0.000 1.051 84 I CB 1.879 40.051 38.000 0.287 0.000 1.234 84 I HN 0.670 nan 8.210 nan 0.000 0.425 85 M N 4.033 123.834 119.600 0.335 0.000 2.631 85 M HA 0.603 5.080 4.480 -0.005 0.000 0.288 85 M C -1.377 175.162 176.300 0.397 0.000 1.260 85 M CA -0.778 54.716 55.300 0.324 0.000 0.842 85 M CB 2.312 35.086 32.600 0.289 0.000 1.743 85 M HN 0.474 nan 8.290 nan 0.000 0.461 86 N N -0.217 118.701 118.700 0.363 0.000 2.476 86 N HA 0.218 4.955 4.740 -0.005 0.000 0.287 86 N C -0.000 175.808 175.510 0.497 0.000 1.262 86 N CA -0.126 53.178 53.050 0.423 0.000 0.980 86 N CB 0.097 38.790 38.487 0.342 0.000 1.163 86 N HN 0.801 nan 8.380 nan 0.000 0.592 87 D N -1.706 119.009 120.400 0.525 0.000 2.403 87 D HA -0.082 4.555 4.640 -0.005 0.000 0.227 87 D C 0.018 176.444 176.300 0.209 0.000 0.995 87 D CA 0.614 54.870 54.000 0.427 0.000 0.928 87 D CB -0.233 40.806 40.800 0.398 0.000 0.887 87 D HN 0.409 nan 8.370 nan 0.000 0.529 88 S N -0.606 115.217 115.700 0.205 0.000 2.539 88 S HA 0.365 4.832 4.470 -0.005 0.000 0.221 88 S C 1.454 176.126 174.600 0.119 0.000 0.987 88 S CA 0.110 58.392 58.200 0.137 0.000 0.929 88 S CB 1.003 64.285 63.200 0.136 0.000 0.832 88 S HN 0.585 nan 8.310 nan 0.000 0.492 89 G N 1.510 110.399 108.800 0.148 0.000 2.182 89 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.248 89 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.248 89 G C -0.036 174.948 174.900 0.140 0.000 1.042 89 G CA 0.115 45.293 45.100 0.130 0.000 0.775 89 G HN 0.873 nan 8.290 nan 0.000 0.501 90 A N -0.732 122.186 122.820 0.164 0.000 2.486 90 A HA 0.992 5.309 4.320 -0.005 0.000 0.289 90 A C 0.638 178.319 177.584 0.162 0.000 1.176 90 A CA 0.540 52.665 52.037 0.147 0.000 0.757 90 A CB 0.785 19.860 19.000 0.124 0.000 1.337 90 A HN 1.923 nan 8.150 nan 0.000 0.423 91 S N -0.184 115.591 115.700 0.125 0.000 2.580 91 S HA 0.596 5.063 4.470 -0.005 0.000 0.266 91 S C 0.292 174.951 174.600 0.097 0.000 1.354 91 S CA 0.632 58.892 58.200 0.101 0.000 1.008 91 S CB 0.340 63.558 63.200 0.031 0.000 0.898 91 S HN 1.521 nan 8.310 nan 0.000 0.555 92 T N -1.239 113.347 114.554 0.053 0.000 2.671 92 T HA 0.543 4.890 4.350 -0.005 0.000 0.300 92 T C -1.485 173.087 174.700 -0.213 0.000 1.238 92 T CA -1.289 60.803 62.100 -0.013 0.000 1.020 92 T CB 0.825 69.767 68.868 0.124 0.000 1.503 92 T HN 0.513 nan 8.240 nan 0.000 0.497 93 K N 1.587 121.622 120.400 -0.609 0.000 2.130 93 K HA 0.816 5.133 4.320 -0.005 0.000 0.268 93 K C -0.173 176.148 176.600 -0.465 0.000 0.983 93 K CA -0.530 55.332 56.287 -0.709 0.000 0.893 93 K CB 1.442 33.186 32.500 -1.259 0.000 1.066 93 K HN 0.981 nan 8.250 nan 0.000 0.450 94 S N -0.862 114.683 115.700 -0.258 0.000 2.588 94 S HA 0.862 5.330 4.470 -0.005 0.000 0.269 94 S C -0.416 174.107 174.600 -0.127 0.000 1.157 94 S CA -0.479 57.645 58.200 -0.126 0.000 0.824 94 S CB 2.170 65.344 63.200 -0.043 0.000 1.126 94 S HN 0.883 nan 8.310 nan 0.000 0.464 95 G N -0.552 108.182 108.800 -0.111 0.000 2.306 95 G HA2 0.583 4.540 3.960 -0.005 0.000 0.340 95 G HA3 0.583 4.540 3.960 -0.005 0.000 0.340 95 G C 0.303 175.101 174.900 -0.170 0.000 1.630 95 G CA -0.152 44.879 45.100 -0.115 0.000 0.937 95 G HN 1.626 nan 8.290 nan 0.000 0.693 96 A N 0.312 123.029 122.820 -0.171 0.000 2.067 96 A HA 0.243 4.560 4.320 -0.005 0.000 0.219 96 A C 1.099 178.330 177.584 -0.589 0.000 1.158 96 A CA 1.623 53.441 52.037 -0.365 0.000 0.661 96 A CB -0.246 18.510 19.000 -0.407 0.000 0.801 96 A HN 1.005 nan 8.150 nan 0.000 0.452 97 Y N -0.256 119.862 120.300 -0.304 0.000 2.734 97 Y HA 0.300 4.847 4.550 -0.005 0.000 0.278 97 Y C 1.348 177.037 175.900 -0.351 0.000 1.108 97 Y CA -0.521 57.373 58.100 -0.343 0.000 1.211 97 Y CB -0.239 38.042 38.460 -0.297 0.000 1.182 97 Y HN 0.422 nan 8.280 nan 0.000 0.547 98 I N -2.516 117.875 120.570 -0.299 0.000 3.059 98 I HA 0.058 4.225 4.170 -0.005 0.000 0.270 98 I C 1.167 177.036 176.117 -0.414 0.000 1.238 98 I CA 0.127 61.238 61.300 -0.316 0.000 1.478 98 I CB -0.419 37.400 38.000 -0.301 0.000 1.097 98 I HN 0.115 nan 8.210 nan 0.000 0.455 99 T N -1.147 113.056 114.554 -0.584 0.000 2.828 99 T HA 0.303 4.651 4.350 -0.005 0.000 0.290 99 T C -1.578 172.844 174.700 -0.463 0.000 1.019 99 T CA -1.294 60.437 62.100 -0.616 0.000 1.031 99 T CB 0.927 69.328 68.868 -0.779 0.000 1.001 99 T HN -0.119 nan 8.240 nan 0.000 0.531 100 P HA -0.064 nan 4.420 nan 0.000 0.216 100 P C 1.589 178.515 177.300 -0.624 0.000 1.150 100 P CA 1.568 64.278 63.100 -0.650 0.000 0.843 100 P CB -0.326 30.825 31.700 -0.915 0.000 0.787 101 A N -0.483 122.007 122.820 -0.549 0.000 2.125 101 A HA -0.044 4.273 4.320 -0.005 0.000 0.219 101 A C 2.367 179.583 177.584 -0.613 0.000 1.156 101 A CA 1.705 53.408 52.037 -0.557 0.000 0.671 101 A CB -1.689 16.887 19.000 -0.708 0.000 0.794 101 A HN 0.287 nan 8.150 nan 0.000 0.459 102 G N -0.292 108.223 108.800 -0.474 0.000 2.470 102 G HA2 -0.177 3.781 3.960 -0.005 0.000 0.220 102 G HA3 -0.177 3.781 3.960 -0.005 0.000 0.220 102 G C 1.283 176.118 174.900 -0.108 0.000 1.121 102 G CA 0.826 45.762 45.100 -0.273 0.000 0.766 102 G HN 0.698 nan 8.290 nan 0.000 0.553 103 E N 0.133 120.265 120.200 -0.113 0.000 2.204 103 E HA -0.081 4.266 4.350 -0.005 0.000 0.194 103 E C 2.082 178.661 176.600 -0.035 0.000 0.989 103 E CA 1.327 57.701 56.400 -0.042 0.000 0.824 103 E CB -0.053 29.689 29.700 0.070 0.000 0.756 103 E HN 0.565 nan 8.360 nan 0.000 0.477 104 T N -3.040 111.494 114.554 -0.033 0.000 3.176 104 T HA 0.410 4.757 4.350 -0.005 0.000 0.263 104 T C 1.152 175.965 174.700 0.188 0.000 1.021 104 T CA 0.118 62.249 62.100 0.051 0.000 0.905 104 T CB 0.896 69.787 68.868 0.039 0.000 1.057 104 T HN 0.212 nan 8.240 nan 0.000 0.558 105 G N 0.649 109.476 108.800 0.045 0.000 2.144 105 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.218 105 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.218 105 G C 0.504 175.216 174.900 -0.313 0.000 0.988 105 G CA -0.462 44.704 45.100 0.109 0.000 0.659 105 G HN 0.989 nan 8.290 nan 0.000 0.522 106 G N 0.716 108.900 108.800 -1.026 0.000 3.213 106 G HA2 0.660 4.618 3.960 -0.005 0.000 0.263 106 G HA3 0.660 4.618 3.960 -0.005 0.000 0.263 106 G C 0.725 174.998 174.900 -1.044 0.000 0.829 106 G CA 1.093 45.070 45.100 -1.872 0.000 1.983 106 G HN 1.537 nan 8.290 nan 0.000 0.616 107 A N 1.414 123.688 122.820 -0.909 0.000 2.466 107 A HA 0.626 4.943 4.320 -0.005 0.000 0.238 107 A C 0.591 177.792 177.584 -0.638 0.000 1.074 107 A CA -0.136 51.283 52.037 -1.029 0.000 0.774 107 A CB 0.263 18.598 19.000 -1.109 0.000 1.015 107 A HN 1.008 nan 8.150 nan 0.000 0.498 108 I N -1.322 118.907 120.570 -0.567 0.000 3.170 108 I HA 0.805 4.972 4.170 -0.005 0.000 0.312 108 I C 0.672 176.638 176.117 -0.252 0.000 1.085 108 I CA -1.212 59.883 61.300 -0.342 0.000 0.999 108 I CB 1.303 39.109 38.000 -0.323 0.000 1.233 108 I HN 0.687 nan 8.210 nan 0.000 0.467 109 G N 0.999 109.727 108.800 -0.119 0.000 2.368 109 G HA2 0.096 4.053 3.960 -0.005 0.000 0.233 109 G HA3 0.096 4.053 3.960 -0.005 0.000 0.233 109 G C 0.554 175.396 174.900 -0.097 0.000 1.267 109 G CA -0.159 44.901 45.100 -0.067 0.000 0.873 109 G HN 0.972 nan 8.290 nan 0.000 0.539 110 R N 1.698 122.142 120.500 -0.094 0.000 2.334 110 R HA 0.241 4.578 4.340 -0.005 0.000 0.212 110 R C 0.940 177.189 176.300 -0.086 0.000 0.897 110 R CA -0.518 55.517 56.100 -0.108 0.000 1.056 110 R CB 0.111 30.327 30.300 -0.140 0.000 1.046 110 R HN 0.382 nan 8.270 nan 0.000 0.513 111 L N 2.617 123.810 121.223 -0.050 0.000 2.513 111 L HA 0.126 4.463 4.340 -0.005 0.000 0.272 111 L C 0.460 177.183 176.870 -0.246 0.000 1.187 111 L CA 1.334 56.123 54.840 -0.085 0.000 0.895 111 L CB 0.570 42.633 42.059 0.005 0.000 1.147 111 L HN 0.782 nan 8.230 nan 0.000 0.483 112 G N 3.438 111.891 108.800 -0.578 0.000 2.258 112 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.274 112 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.274 112 G C 0.380 174.996 174.900 -0.474 0.000 1.021 112 G CA 0.791 45.178 45.100 -1.189 0.000 0.798 112 G HN 0.779 nan 8.290 nan 0.000 0.507 113 N N -0.297 118.249 118.700 -0.256 0.000 2.536 113 N HA 0.226 4.963 4.740 -0.005 0.000 0.286 113 N C -0.282 175.184 175.510 -0.073 0.000 1.577 113 N CA -0.109 52.876 53.050 -0.109 0.000 0.883 113 N CB 0.416 38.856 38.487 -0.078 0.000 1.390 113 N HN 0.531 nan 8.380 nan 0.000 0.491 114 Q N -0.057 119.717 119.800 -0.043 0.000 2.406 114 Q HA 0.473 4.810 4.340 -0.005 0.000 0.244 114 Q C -0.712 175.335 176.000 0.080 0.000 0.884 114 Q CA -0.343 55.466 55.803 0.011 0.000 0.813 114 Q CB 1.758 30.509 28.738 0.021 0.000 1.368 114 Q HN 0.255 nan 8.270 nan 0.000 0.439 115 A N 1.944 124.824 122.820 0.100 0.000 2.348 115 A HA 0.068 4.385 4.320 -0.005 0.000 0.224 115 A C 0.308 178.015 177.584 0.204 0.000 1.227 115 A CA 0.023 52.173 52.037 0.188 0.000 0.885 115 A CB 0.106 19.233 19.000 0.211 0.000 0.933 115 A HN 0.695 nan 8.150 nan 0.000 0.506 116 D N -0.681 119.802 120.400 0.139 0.000 2.329 116 D HA 0.243 4.880 4.640 -0.005 0.000 0.246 116 D C -0.613 175.796 176.300 0.182 0.000 1.111 116 D CA -0.041 54.045 54.000 0.144 0.000 0.941 116 D CB 0.476 41.338 40.800 0.104 0.000 1.169 116 D HN -0.145 nan 8.370 nan 0.000 0.441 117 T N 1.544 116.207 114.554 0.182 0.000 3.029 117 T HA 0.154 4.501 4.350 -0.005 0.000 0.346 117 T C -1.051 173.771 174.700 0.203 0.000 1.211 117 T CA -0.391 61.810 62.100 0.169 0.000 1.009 117 T CB -0.635 68.314 68.868 0.134 0.000 1.084 117 T HN 0.299 nan 8.240 nan 0.000 0.536 118 Y N 3.658 124.022 120.300 0.107 0.000 2.330 118 Y HA 0.633 5.180 4.550 -0.005 0.000 0.336 118 Y C -0.814 175.179 175.900 0.156 0.000 1.036 118 Y CA -0.973 57.209 58.100 0.137 0.000 1.125 118 Y CB 0.906 39.477 38.460 0.185 0.000 1.194 118 Y HN 0.305 nan 8.280 nan 0.000 0.469 119 V N 5.840 125.431 119.914 -0.538 0.000 2.760 119 V HA 0.397 4.514 4.120 -0.005 0.000 0.309 119 V C -1.167 174.670 176.094 -0.429 0.000 1.077 119 V CA -1.079 61.021 62.300 -0.333 0.000 0.910 119 V CB 2.103 33.857 31.823 -0.114 0.000 1.008 119 V HN 0.731 nan 8.190 nan 0.000 0.424 120 E N 4.165 124.255 120.200 -0.182 0.000 2.218 120 E HA 0.595 4.942 4.350 -0.005 0.000 0.263 120 E C -1.226 175.356 176.600 -0.031 0.000 0.879 120 E CA -0.505 55.838 56.400 -0.095 0.000 0.762 120 E CB 2.240 31.945 29.700 0.008 0.000 1.166 120 E HN 0.587 nan 8.360 nan 0.000 0.415 121 M N 2.948 122.563 119.600 0.025 0.000 2.114 121 M HA 0.346 4.823 4.480 -0.005 0.000 0.332 121 M C -0.788 175.577 176.300 0.108 0.000 1.014 121 M CA -0.701 54.690 55.300 0.151 0.000 0.956 121 M CB 1.088 33.841 32.600 0.254 0.000 1.551 121 M HN 0.192 nan 8.290 nan 0.000 0.427 122 N N 5.390 124.127 118.700 0.062 0.000 2.501 122 N HA 0.451 5.188 4.740 -0.005 0.000 0.245 122 N C -1.286 174.280 175.510 0.093 0.000 0.974 122 N CA -0.194 52.860 53.050 0.006 0.000 0.941 122 N CB 1.516 39.959 38.487 -0.074 0.000 1.122 122 N HN 0.613 nan 8.380 nan 0.000 0.507 123 L N 1.972 123.243 121.223 0.079 0.000 2.272 123 L HA 0.430 4.767 4.340 -0.005 0.000 0.289 123 L C 0.534 177.383 176.870 -0.036 0.000 1.032 123 L CA -0.430 54.473 54.840 0.107 0.000 0.810 123 L CB 1.091 43.307 42.059 0.262 0.000 1.205 123 L HN 0.265 nan 8.230 nan 0.000 0.422 124 E N 1.902 122.006 120.200 -0.161 0.000 2.299 124 E HA 0.390 4.737 4.350 -0.005 0.000 0.265 124 E C -1.104 175.557 176.600 0.101 0.000 0.911 124 E CA -0.801 55.545 56.400 -0.091 0.000 0.789 124 E CB 2.826 32.437 29.700 -0.149 0.000 1.246 124 E HN 0.453 nan 8.360 nan 0.000 0.427 125 H N 2.121 121.262 119.070 0.118 0.000 3.036 125 H HA 0.270 4.823 4.556 -0.005 0.000 0.295 125 H C -1.145 174.249 175.328 0.110 0.000 1.124 125 H CA -0.391 55.761 56.048 0.173 0.000 1.507 125 H CB 0.570 30.483 29.762 0.251 0.000 1.591 125 H HN 0.351 nan 8.280 nan 0.000 0.510 126 K N 2.626 122.914 120.400 -0.187 0.000 2.090 126 K HA 0.306 4.624 4.320 -0.005 0.000 0.249 126 K C -0.426 176.047 176.600 -0.212 0.000 0.995 126 K CA -0.727 55.482 56.287 -0.130 0.000 0.914 126 K CB 1.704 34.160 32.500 -0.072 0.000 1.057 126 K HN 0.555 nan 8.250 nan 0.000 0.462 127 Q N 1.030 120.775 119.800 -0.091 0.000 2.364 127 Q HA 0.162 4.500 4.340 -0.005 0.000 0.251 127 Q C -1.843 174.143 176.000 -0.023 0.000 0.927 127 Q CA -0.329 55.434 55.803 -0.066 0.000 0.924 127 Q CB 1.943 30.662 28.738 -0.033 0.000 1.419 127 Q HN 0.560 nan 8.270 nan 0.000 0.427 128 T N 4.214 118.756 114.554 -0.021 0.000 2.770 128 T HA 0.480 4.827 4.350 -0.005 0.000 0.283 128 T C -0.436 174.260 174.700 -0.007 0.000 0.988 128 T CA -0.404 61.690 62.100 -0.011 0.000 0.957 128 T CB 0.597 69.459 68.868 -0.010 0.000 0.930 128 T HN 0.395 nan 8.240 nan 0.000 0.443 129 L N 2.919 124.139 121.223 -0.005 0.000 2.439 129 L HA 0.322 4.659 4.340 -0.005 0.000 0.259 129 L C 1.602 178.470 176.870 -0.003 0.000 1.129 129 L CA -0.139 54.699 54.840 -0.003 0.000 0.803 129 L CB 0.655 42.712 42.059 -0.005 0.000 1.161 129 L HN 0.646 nan 8.230 nan 0.000 0.462 130 D N -0.554 119.845 120.400 -0.001 0.000 2.182 130 D HA -0.206 4.431 4.640 -0.005 0.000 0.201 130 D C 0.954 177.254 176.300 -0.000 0.000 0.986 130 D CA 1.442 55.443 54.000 0.000 0.000 0.847 130 D CB -0.640 40.161 40.800 0.002 0.000 0.942 130 D HN 0.614 nan 8.370 nan 0.000 0.467 131 N N -0.613 118.086 118.700 -0.002 0.000 2.434 131 N HA 0.128 4.865 4.740 -0.005 0.000 0.196 131 N C 1.508 177.015 175.510 -0.004 0.000 1.183 131 N CA 0.580 53.629 53.050 -0.002 0.000 0.849 131 N CB 0.230 38.715 38.487 -0.003 0.000 0.992 131 N HN 0.368 nan 8.380 nan 0.000 0.460 132 G N -1.566 107.230 108.800 -0.005 0.000 2.217 132 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.246 132 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.246 132 G C 0.257 175.148 174.900 -0.014 0.000 0.990 132 G CA 0.026 45.122 45.100 -0.006 0.000 0.627 132 G HN 0.828 nan 8.290 nan 0.000 0.522 133 A N 1.021 123.827 122.820 -0.022 0.000 2.450 133 A HA 0.648 4.965 4.320 -0.005 0.000 0.255 133 A C 0.840 178.410 177.584 -0.023 0.000 1.096 133 A CA 1.377 53.392 52.037 -0.037 0.000 0.778 133 A CB 0.140 19.109 19.000 -0.052 0.000 1.031 133 A HN 1.747 nan 8.150 nan 0.000 0.494 134 T N -0.255 114.286 114.554 -0.021 0.000 2.918 134 T HA 0.736 5.083 4.350 -0.005 0.000 0.286 134 T C -0.158 174.548 174.700 0.010 0.000 1.026 134 T CA -0.578 61.520 62.100 -0.003 0.000 1.031 134 T CB 1.697 70.567 68.868 0.003 0.000 1.046 134 T HN 0.476 nan 8.240 nan 0.000 0.479 135 T N 1.613 116.182 114.554 0.026 0.000 2.861 135 T HA 0.669 5.016 4.350 -0.005 0.000 0.287 135 T C -1.033 173.710 174.700 0.072 0.000 1.003 135 T CA -0.778 61.357 62.100 0.058 0.000 0.977 135 T CB 1.291 70.198 68.868 0.065 0.000 0.996 135 T HN 0.749 nan 8.240 nan 0.000 0.448 136 R N 3.064 123.627 120.500 0.106 0.000 2.522 136 R HA 0.510 4.847 4.340 -0.005 0.000 0.283 136 R C -2.082 174.276 176.300 0.096 0.000 1.074 136 R CA -0.627 55.525 56.100 0.086 0.000 0.925 136 R CB 1.198 31.526 30.300 0.046 0.000 1.205 136 R HN 0.577 nan 8.270 nan 0.000 0.436 137 F N 4.259 124.179 119.950 -0.050 0.000 2.520 137 F HA 0.563 5.088 4.527 -0.002 0.000 0.322 137 F C -1.291 174.363 175.800 -0.243 0.000 1.103 137 F CA -0.517 57.404 58.000 -0.133 0.000 0.926 137 F CB 1.428 40.419 39.000 -0.014 0.000 1.154 137 F HN 0.407 nan 8.300 nan 0.000 0.453 138 K N 6.020 125.482 120.400 -1.563 0.000 2.501 138 K HA 0.704 5.021 4.320 -0.005 0.000 0.252 138 K C -2.286 173.580 176.600 -1.222 0.000 0.934 138 K CA -0.735 54.803 56.287 -1.248 0.000 0.797 138 K CB 2.255 34.157 32.500 -0.998 0.000 1.270 138 K HN 0.551 nan 8.250 nan 0.000 0.431 139 V N 3.103 122.608 119.914 -0.682 0.000 2.604 139 V HA 0.545 4.662 4.120 -0.005 0.000 0.305 139 V C -0.406 175.590 176.094 -0.164 0.000 1.043 139 V CA -0.957 61.152 62.300 -0.319 0.000 0.888 139 V CB 1.566 33.349 31.823 -0.068 0.000 0.995 139 V HN 0.905 nan 8.190 nan 0.000 0.429 140 M N 4.473 124.006 119.600 -0.112 0.000 2.243 140 M HA 0.714 5.191 4.480 -0.005 0.000 0.324 140 M C -1.873 174.420 176.300 -0.012 0.000 1.031 140 M CA -0.503 54.748 55.300 -0.081 0.000 0.949 140 M CB 1.760 34.261 32.600 -0.165 0.000 1.615 140 M HN 0.529 nan 8.290 nan 0.000 0.430 141 V N 4.694 124.616 119.914 0.014 0.000 2.378 141 V HA 0.810 4.927 4.120 -0.005 0.000 0.288 141 V C -0.227 175.873 176.094 0.010 0.000 1.016 141 V CA -0.532 61.786 62.300 0.029 0.000 0.840 141 V CB 1.091 32.939 31.823 0.042 0.000 0.994 141 V HN 0.956 nan 8.190 nan 0.000 0.431 142 A N 3.864 126.692 122.820 0.013 0.000 2.350 142 A HA 0.949 5.266 4.320 -0.005 0.000 0.318 142 A C -1.114 176.453 177.584 -0.029 0.000 1.132 142 A CA -0.510 51.502 52.037 -0.042 0.000 0.811 142 A CB 1.932 20.947 19.000 0.025 0.000 1.313 142 A HN 0.784 nan 8.150 nan 0.000 0.454 143 D N -1.197 119.138 120.400 -0.107 0.000 2.803 143 D HA 0.539 5.176 4.640 -0.005 0.000 0.218 143 D C -0.611 175.719 176.300 0.050 0.000 1.245 143 D CA 0.426 54.420 54.000 -0.011 0.000 0.821 143 D CB 1.788 42.574 40.800 -0.024 0.000 1.626 143 D HN 0.863 nan 8.370 nan 0.000 0.487 144 G N 2.096 111.012 108.800 0.194 0.000 2.683 144 G HA2 0.572 4.529 3.960 -0.005 0.000 0.299 144 G HA3 0.572 4.529 3.960 -0.005 0.000 0.299 144 G C -1.338 173.644 174.900 0.137 0.000 1.432 144 G CA -0.575 44.708 45.100 0.304 0.000 0.978 144 G HN 0.210 nan 8.290 nan 0.000 0.513 145 Q N 0.799 120.669 119.800 0.117 0.000 2.356 145 Q HA 0.397 4.734 4.340 -0.005 0.000 0.270 145 Q C 0.798 176.834 176.000 0.059 0.000 1.058 145 Q CA -0.690 55.151 55.803 0.064 0.000 0.802 145 Q CB 2.121 30.891 28.738 0.052 0.000 1.303 145 Q HN 0.741 nan 8.270 nan 0.000 0.444 146 T N -2.723 111.837 114.554 0.010 0.000 3.051 146 T HA 0.067 4.414 4.350 -0.005 0.000 0.255 146 T C 1.080 175.721 174.700 -0.098 0.000 1.085 146 T CA 0.175 62.257 62.100 -0.029 0.000 1.109 146 T CB 0.303 69.131 68.868 -0.066 0.000 0.921 146 T HN 0.316 nan 8.240 nan 0.000 0.488 147 S N 0.116 115.779 115.700 -0.062 0.000 2.568 147 S HA 0.177 4.644 4.470 -0.005 0.000 0.282 147 S C 0.173 174.807 174.600 0.057 0.000 1.338 147 S CA -0.547 57.608 58.200 -0.075 0.000 1.045 147 S CB 0.107 63.302 63.200 -0.008 0.000 0.873 147 S HN 0.358 nan 8.310 nan 0.000 0.516 148 Y N 1.808 122.136 120.300 0.048 0.000 2.462 148 Y HA 0.327 4.873 4.550 -0.005 0.000 0.261 148 Y C 0.873 176.807 175.900 0.056 0.000 1.146 148 Y CA -0.879 57.251 58.100 0.051 0.000 1.283 148 Y CB -0.628 37.862 38.460 0.050 0.000 1.090 148 Y HN 0.478 nan 8.280 nan 0.000 0.526 149 N N 1.607 120.429 118.700 0.204 0.000 2.444 149 N HA -0.055 4.682 4.740 -0.005 0.000 0.255 149 N C 0.996 176.601 175.510 0.159 0.000 1.255 149 N CA 0.498 53.649 53.050 0.168 0.000 0.933 149 N CB 0.522 39.101 38.487 0.153 0.000 1.143 149 N HN 0.340 nan 8.380 nan 0.000 0.453 150 D N -0.962 119.539 120.400 0.167 0.000 2.363 150 D HA -0.107 4.530 4.640 -0.005 0.000 0.220 150 D C -0.190 176.272 176.300 0.270 0.000 0.994 150 D CA 0.402 54.507 54.000 0.176 0.000 0.890 150 D CB 0.364 41.255 40.800 0.152 0.000 0.906 150 D HN 0.465 nan 8.370 nan 0.000 0.530 151 W N 2.136 123.458 121.300 0.038 0.000 2.756 151 W HA 0.251 4.908 4.660 -0.005 0.000 0.333 151 W C -0.995 175.543 176.519 0.031 0.000 1.025 151 W CA -0.614 56.750 57.345 0.031 0.000 1.246 151 W CB 1.897 31.372 29.460 0.025 0.000 1.358 151 W HN -0.205 nan 8.180 nan 0.000 0.444 152 T N 1.658 116.035 114.554 -0.295 0.000 3.448 152 T HA 0.332 4.679 4.350 -0.005 0.000 0.271 152 T C 1.010 175.507 174.700 -0.339 0.000 1.002 152 T CA 0.256 62.234 62.100 -0.203 0.000 0.995 152 T CB 0.593 69.408 68.868 -0.088 0.000 1.153 152 T HN 0.346 nan 8.240 nan 0.000 0.510 153 A N 2.312 124.750 122.820 -0.636 0.000 1.908 153 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 153 A C 2.603 180.104 177.584 -0.138 0.000 1.181 153 A CA 2.053 53.828 52.037 -0.437 0.000 0.627 153 A CB -1.079 17.655 19.000 -0.444 0.000 0.818 153 A HN 0.859 nan 8.150 nan 0.000 0.445 154 S N -0.439 115.238 115.700 -0.038 0.000 2.399 154 S HA -0.127 4.340 4.470 -0.005 0.000 0.231 154 S C 1.499 176.091 174.600 -0.013 0.000 1.022 154 S CA 1.852 60.057 58.200 0.010 0.000 0.983 154 S CB -0.983 62.249 63.200 0.053 0.000 0.803 154 S HN 0.851 nan 8.310 nan 0.000 0.480 155 T N -1.243 113.292 114.554 -0.031 0.000 3.182 155 T HA 0.378 4.725 4.350 -0.005 0.000 0.277 155 T C 0.303 174.980 174.700 -0.038 0.000 1.013 155 T CA -0.145 61.938 62.100 -0.027 0.000 0.900 155 T CB 0.063 68.920 68.868 -0.018 0.000 1.098 155 T HN 0.240 nan 8.240 nan 0.000 0.543 156 S N 1.137 116.798 115.700 -0.065 0.000 2.549 156 S HA 0.126 4.593 4.470 -0.005 0.000 0.286 156 S C 0.266 174.847 174.600 -0.032 0.000 1.314 156 S CA -0.183 57.977 58.200 -0.067 0.000 1.062 156 S CB 0.160 63.293 63.200 -0.112 0.000 0.865 156 S HN 0.325 nan 8.310 nan 0.000 0.498 157 D N 2.864 123.256 120.400 -0.013 0.000 2.440 157 D HA 0.193 4.830 4.640 -0.005 0.000 0.216 157 D C -0.389 175.922 176.300 0.018 0.000 1.150 157 D CA -0.288 53.719 54.000 0.011 0.000 0.832 157 D CB -0.004 40.817 40.800 0.035 0.000 0.992 157 D HN 0.346 nan 8.370 nan 0.000 0.502 158 L N 2.369 123.591 121.223 -0.002 0.000 2.700 158 L HA 0.019 4.356 4.340 -0.005 0.000 0.276 158 L C 0.323 177.203 176.870 0.018 0.000 1.200 158 L CA 0.700 55.541 54.840 0.001 0.000 0.951 158 L CB -0.827 41.219 42.059 -0.020 0.000 1.226 158 L HN 0.198 nan 8.230 nan 0.000 0.489 159 N N 1.430 120.152 118.700 0.036 0.000 2.591 159 N HA 0.502 5.239 4.740 -0.005 0.000 0.263 159 N C -1.533 174.013 175.510 0.060 0.000 1.308 159 N CA -1.117 51.962 53.050 0.048 0.000 0.837 159 N CB 1.328 39.850 38.487 0.058 0.000 1.548 159 N HN 0.019 nan 8.380 nan 0.000 0.493 160 V N 2.297 122.249 119.914 0.063 0.000 2.387 160 V HA 0.190 4.307 4.120 -0.005 0.000 0.260 160 V C 1.301 177.449 176.094 0.090 0.000 1.054 160 V CA -0.404 61.937 62.300 0.068 0.000 0.967 160 V CB 0.356 32.221 31.823 0.070 0.000 1.036 160 V HN 0.722 nan 8.190 nan 0.000 0.481 161 R N 2.805 123.362 120.500 0.094 0.000 2.127 161 R HA 0.151 4.488 4.340 -0.005 0.000 0.217 161 R C 0.305 176.677 176.300 0.119 0.000 1.074 161 R CA 0.703 56.896 56.100 0.155 0.000 0.991 161 R CB 0.312 30.727 30.300 0.192 0.000 0.895 161 R HN 0.705 nan 8.270 nan 0.000 0.450 162 Q N -1.456 118.360 119.800 0.027 0.000 2.418 162 Q HA 0.647 4.985 4.340 -0.005 0.000 0.282 162 Q C -1.640 174.389 176.000 0.048 0.000 1.044 162 Q CA -0.723 55.108 55.803 0.046 0.000 0.813 162 Q CB 2.925 31.636 28.738 -0.045 0.000 1.428 162 Q HN 0.107 nan 8.270 nan 0.000 0.402 163 A N 1.960 124.863 122.820 0.138 0.000 2.599 163 A HA 0.599 4.916 4.320 -0.005 0.000 0.300 163 A C -1.459 176.260 177.584 0.223 0.000 1.151 163 A CA -0.526 51.551 52.037 0.067 0.000 0.883 163 A CB 0.038 19.139 19.000 0.167 0.000 1.480 163 A HN 0.615 nan 8.150 nan 0.000 0.401 164 F N 0.107 120.022 119.950 -0.059 0.000 2.675 164 F HA 0.938 5.463 4.527 -0.005 0.000 0.324 164 F C -1.134 174.749 175.800 0.139 0.000 1.106 164 F CA -1.541 56.515 58.000 0.093 0.000 0.970 164 F CB 1.377 40.438 39.000 0.102 0.000 1.385 164 F HN 0.179 nan 8.300 nan 0.000 0.489 165 V N 0.828 121.018 119.914 0.460 0.000 2.709 165 V HA 0.445 4.562 4.120 -0.005 0.000 0.308 165 V C -1.048 175.304 176.094 0.430 0.000 1.062 165 V CA -0.659 61.847 62.300 0.343 0.000 0.901 165 V CB 1.857 33.850 31.823 0.285 0.000 1.003 165 V HN 0.833 nan 8.190 nan 0.000 0.425 166 E N 4.387 124.788 120.200 0.334 0.000 2.210 166 E HA 0.605 4.953 4.350 -0.005 0.000 0.266 166 E C -1.425 175.288 176.600 0.189 0.000 0.883 166 E CA -0.624 55.973 56.400 0.328 0.000 0.761 166 E CB 2.450 32.355 29.700 0.343 0.000 1.156 166 E HN 0.482 nan 8.360 nan 0.000 0.412 167 L N 2.773 124.084 121.223 0.147 0.000 2.318 167 L HA 0.540 4.877 4.340 -0.005 0.000 0.277 167 L C 0.277 177.152 176.870 0.008 0.000 1.008 167 L CA -0.699 54.167 54.840 0.043 0.000 0.846 167 L CB 1.428 43.479 42.059 -0.013 0.000 1.220 167 L HN 0.566 nan 8.230 nan 0.000 0.423 168 G N 0.701 109.502 108.800 0.002 0.000 2.489 168 G HA2 0.279 4.236 3.960 -0.005 0.000 0.327 168 G HA3 0.279 4.236 3.960 -0.005 0.000 0.327 168 G C 0.099 174.960 174.900 -0.064 0.000 1.189 168 G CA -0.566 44.531 45.100 -0.005 0.000 0.962 168 G HN 0.665 nan 8.290 nan 0.000 0.486 169 N N -1.070 117.601 118.700 -0.047 0.000 2.686 169 N HA -0.165 4.572 4.740 -0.005 0.000 0.261 169 N C -0.020 175.426 175.510 -0.107 0.000 1.001 169 N CA 0.269 53.293 53.050 -0.044 0.000 0.764 169 N CB -1.096 37.384 38.487 -0.012 0.000 0.898 169 N HN 0.473 nan 8.380 nan 0.000 0.544 170 L N 0.750 121.815 121.223 -0.263 0.000 2.367 170 L HA 0.182 4.519 4.340 -0.005 0.000 0.275 170 L C -0.484 176.314 176.870 -0.119 0.000 1.129 170 L CA -1.467 53.184 54.840 -0.314 0.000 0.839 170 L CB 0.590 42.199 42.059 -0.750 0.000 1.133 170 L HN 0.189 nan 8.230 nan 0.000 0.453 171 P HA -0.148 nan 4.420 nan 0.000 0.218 171 P C 1.332 178.677 177.300 0.075 0.000 1.148 171 P CA 1.247 64.359 63.100 0.020 0.000 0.822 171 P CB 0.227 31.932 31.700 0.008 0.000 0.784 172 T N -0.902 113.708 114.554 0.093 0.000 3.007 172 T HA -0.003 4.344 4.350 -0.005 0.000 0.270 172 T C 0.366 175.273 174.700 0.346 0.000 1.107 172 T CA 0.473 62.681 62.100 0.181 0.000 1.118 172 T CB -0.508 68.459 68.868 0.165 0.000 0.889 172 T HN -0.114 nan 8.240 nan 0.000 0.506 173 F N 2.003 121.960 119.950 0.011 0.000 2.438 173 F HA 0.611 5.135 4.527 -0.005 0.000 0.360 173 F C 0.617 176.468 175.800 0.085 0.000 1.118 173 F CA -2.051 55.972 58.000 0.039 0.000 1.164 173 F CB -0.314 38.726 39.000 0.065 0.000 1.131 173 F HN -0.010 nan 8.300 nan 0.000 0.527 174 A N 2.107 125.055 122.820 0.213 0.000 2.347 174 A HA 0.893 5.210 4.320 -0.005 0.000 0.301 174 A C 0.652 178.340 177.584 0.173 0.000 1.163 174 A CA -0.139 51.998 52.037 0.166 0.000 0.860 174 A CB 0.495 19.562 19.000 0.112 0.000 1.367 174 A HN 1.214 nan 8.150 nan 0.000 0.461 175 G N -0.251 108.615 108.800 0.110 0.000 2.574 175 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.286 175 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.286 175 G C -0.883 174.013 174.900 -0.006 0.000 1.212 175 G CA 0.463 45.605 45.100 0.069 0.000 0.979 175 G HN 0.885 nan 8.290 nan 0.000 0.557 176 P HA 0.038 nan 4.420 nan 0.000 0.225 176 P C 1.268 178.259 177.300 -0.514 0.000 1.148 176 P CA 1.505 64.353 63.100 -0.419 0.000 0.779 176 P CB -0.155 31.127 31.700 -0.696 0.000 0.780 177 F N -0.117 119.761 119.950 -0.120 0.000 2.732 177 F HA 0.188 4.713 4.527 -0.004 0.000 0.303 177 F C 2.248 178.108 175.800 0.099 0.000 1.110 177 F CA -0.090 57.876 58.000 -0.057 0.000 1.355 177 F CB -0.522 38.349 39.000 -0.215 0.000 1.081 177 F HN -0.206 nan 8.300 nan 0.000 0.565 178 K N 1.513 122.019 120.400 0.176 0.000 1.990 178 K HA -0.184 4.133 4.320 -0.005 0.000 0.225 178 K C 2.032 178.732 176.600 0.166 0.000 1.053 178 K CA 2.029 58.413 56.287 0.163 0.000 0.982 178 K CB -1.094 31.453 32.500 0.078 0.000 0.734 178 K HN 0.235 nan 8.250 nan 0.000 0.448 179 G N -0.063 108.801 108.800 0.106 0.000 3.448 179 G HA2 0.118 4.075 3.960 -0.005 0.000 0.261 179 G HA3 0.118 4.075 3.960 -0.005 0.000 0.261 179 G C -0.314 174.658 174.900 0.119 0.000 1.173 179 G CA 0.252 45.406 45.100 0.090 0.000 0.835 179 G HN 0.484 nan 8.290 nan 0.000 0.534 180 S N -0.461 115.362 115.700 0.206 0.000 2.585 180 S HA 0.482 4.949 4.470 -0.005 0.000 0.273 180 S C 0.117 174.871 174.600 0.258 0.000 1.339 180 S CA -0.039 58.316 58.200 0.258 0.000 1.028 180 S CB 1.723 65.140 63.200 0.363 0.000 0.906 180 S HN 0.184 nan 8.310 nan 0.000 0.528 181 T N 2.993 117.712 114.554 0.276 0.000 2.809 181 T HA 0.462 4.809 4.350 -0.005 0.000 0.284 181 T C -0.564 174.329 174.700 0.323 0.000 0.992 181 T CA -0.852 61.406 62.100 0.263 0.000 0.957 181 T CB 0.212 69.232 68.868 0.255 0.000 0.942 181 T HN 0.674 nan 8.240 nan 0.000 0.439 182 L N 6.648 128.017 121.223 0.243 0.000 2.334 182 L HA 0.713 5.050 4.340 -0.005 0.000 0.277 182 L C -0.336 176.681 176.870 0.245 0.000 1.075 182 L CA -0.859 54.089 54.840 0.181 0.000 0.804 182 L CB 0.842 42.978 42.059 0.128 0.000 1.174 182 L HN 0.744 nan 8.230 nan 0.000 0.438 183 W N 3.004 124.319 121.300 0.026 0.000 3.062 183 W HA 0.821 5.478 4.660 -0.005 0.000 0.336 183 W C -1.871 174.646 176.519 -0.003 0.000 1.224 183 W CA -1.239 56.138 57.345 0.053 0.000 1.159 183 W CB 1.558 31.058 29.460 0.066 0.000 1.454 183 W HN 0.615 nan 8.180 nan 0.000 0.569 184 A N 1.371 124.354 122.820 0.273 0.000 2.577 184 A HA 0.842 5.159 4.320 -0.005 0.000 0.297 184 A C -0.237 177.570 177.584 0.371 0.000 1.060 184 A CA 0.133 52.204 52.037 0.056 0.000 0.697 184 A CB 0.909 19.876 19.000 -0.056 0.000 1.281 184 A HN 2.381 nan 8.150 nan 0.000 0.402 185 G N 0.480 109.470 108.800 0.316 0.000 2.316 185 G HA2 0.337 4.294 3.960 -0.005 0.000 0.349 185 G HA3 0.337 4.294 3.960 -0.005 0.000 0.349 185 G C -0.761 174.344 174.900 0.342 0.000 1.274 185 G CA -0.268 45.032 45.100 0.333 0.000 1.018 185 G HN 1.114 nan 8.290 nan 0.000 0.486 186 K N 0.693 121.266 120.400 0.288 0.000 2.234 186 K HA 0.700 5.017 4.320 -0.005 0.000 0.277 186 K C 0.419 177.137 176.600 0.195 0.000 1.038 186 K CA -0.474 55.953 56.287 0.232 0.000 0.888 186 K CB 0.572 33.186 32.500 0.190 0.000 1.091 186 K HN 0.919 nan 8.250 nan 0.000 0.467 187 R N 2.116 122.668 120.500 0.087 0.000 2.733 187 R HA 0.375 4.712 4.340 -0.005 0.000 0.272 187 R C -1.484 174.827 176.300 0.018 0.000 1.029 187 R CA -0.916 55.087 56.100 -0.161 0.000 0.888 187 R CB 0.406 30.159 30.300 -0.911 0.000 1.251 187 R HN 0.136 nan 8.270 nan 0.000 0.464 188 F N 0.783 120.547 119.950 -0.310 0.000 2.404 188 F HA 0.305 4.830 4.527 -0.004 0.000 0.339 188 F C 0.583 176.130 175.800 -0.421 0.000 1.105 188 F CA -1.279 56.495 58.000 -0.376 0.000 1.087 188 F CB 1.136 40.015 39.000 -0.201 0.000 1.143 188 F HN 0.652 nan 8.300 nan 0.000 0.491 189 D N 1.542 121.798 120.400 -0.239 0.000 2.449 189 D HA 0.012 4.649 4.640 -0.005 0.000 0.236 189 D C 1.481 177.677 176.300 -0.173 0.000 1.149 189 D CA 0.228 54.128 54.000 -0.166 0.000 0.878 189 D CB 0.866 41.584 40.800 -0.136 0.000 1.198 189 D HN 0.553 nan 8.370 nan 0.000 0.446 190 R N 1.794 122.133 120.500 -0.268 0.000 2.096 190 R HA -0.119 4.219 4.340 -0.005 0.000 0.235 190 R C 0.173 176.326 176.300 -0.245 0.000 1.127 190 R CA 1.195 57.059 56.100 -0.392 0.000 0.968 190 R CB 0.101 29.899 30.300 -0.836 0.000 0.861 190 R HN 0.527 nan 8.270 nan 0.000 0.440 191 D N 0.822 121.137 120.400 -0.142 0.000 2.325 191 D HA 0.035 4.672 4.640 -0.005 0.000 0.234 191 D C -0.381 176.027 176.300 0.180 0.000 1.122 191 D CA 0.101 54.107 54.000 0.009 0.000 0.850 191 D CB -0.193 40.672 40.800 0.109 0.000 0.921 191 D HN 0.145 nan 8.370 nan 0.000 0.513 192 N N 1.054 119.815 118.700 0.102 0.000 2.444 192 N HA 0.278 5.015 4.740 -0.005 0.000 0.255 192 N C -0.067 175.611 175.510 0.280 0.000 1.255 192 N CA 0.081 53.213 53.050 0.137 0.000 0.933 192 N CB 0.522 39.023 38.487 0.023 0.000 1.143 192 N HN 0.029 nan 8.380 nan 0.000 0.453 193 F N -1.744 118.226 119.950 0.035 0.000 2.631 193 F HA 0.538 5.062 4.527 -0.005 0.000 0.308 193 F C -0.782 175.025 175.800 0.012 0.000 1.097 193 F CA -1.279 56.736 58.000 0.024 0.000 0.952 193 F CB 1.227 40.292 39.000 0.109 0.000 1.307 193 F HN 0.324 nan 8.300 nan 0.000 0.450 194 D N 1.056 121.483 120.400 0.046 0.000 2.585 194 D HA 0.529 5.166 4.640 -0.005 0.000 0.254 194 D C -1.082 175.137 176.300 -0.136 0.000 1.067 194 D CA -0.562 53.372 54.000 -0.109 0.000 1.090 194 D CB 2.220 42.913 40.800 -0.179 0.000 1.408 194 D HN 0.688 nan 8.370 nan 0.000 0.554 195 I N 1.578 122.011 120.570 -0.229 0.000 2.502 195 I HA 0.060 4.227 4.170 -0.005 0.000 0.276 195 I C 1.425 177.289 176.117 -0.422 0.000 1.057 195 I CA -0.656 60.429 61.300 -0.359 0.000 1.163 195 I CB 0.924 38.852 38.000 -0.119 0.000 1.288 195 I HN 0.472 nan 8.210 nan 0.000 0.479 196 H N 6.715 125.337 119.070 -0.748 0.000 2.321 196 H HA -0.215 4.338 4.556 -0.005 0.000 0.295 196 H C 1.231 176.188 175.328 -0.618 0.000 1.102 196 H CA 2.432 58.041 56.048 -0.733 0.000 1.266 196 H CB 0.263 29.537 29.762 -0.814 0.000 1.363 196 H HN 0.623 nan 8.280 nan 0.000 0.492 197 W N 0.197 121.341 121.300 -0.260 0.000 2.468 197 W HA -0.049 4.608 4.660 -0.004 0.000 0.262 197 W C 1.982 178.339 176.519 -0.270 0.000 1.241 197 W CA 0.183 57.371 57.345 -0.260 0.000 1.232 197 W CB -0.368 28.996 29.460 -0.160 0.000 1.124 197 W HN 0.259 nan 8.180 nan 0.000 0.597 198 I N 0.115 120.584 120.570 -0.167 0.000 4.082 198 I HA -0.063 4.104 4.170 -0.005 0.000 0.337 198 I C 0.313 176.248 176.117 -0.303 0.000 1.352 198 I CA 0.148 61.323 61.300 -0.208 0.000 1.097 198 I CB 0.013 37.926 38.000 -0.144 0.000 1.048 198 I HN -0.275 nan 8.210 nan 0.000 0.393 199 D N 2.018 122.221 120.400 -0.328 0.000 2.689 199 D HA -0.213 4.424 4.640 -0.005 0.000 0.237 199 D C -0.264 175.919 176.300 -0.195 0.000 1.148 199 D CA 0.868 54.700 54.000 -0.281 0.000 0.656 199 D CB -0.639 40.033 40.800 -0.214 0.000 1.050 199 D HN 0.291 nan 8.370 nan 0.000 0.426 200 S N 0.234 115.811 115.700 -0.206 0.000 2.575 200 S HA 0.415 4.882 4.470 -0.005 0.000 0.278 200 S C -0.769 173.730 174.600 -0.169 0.000 1.139 200 S CA -0.898 57.222 58.200 -0.135 0.000 0.954 200 S CB 1.343 64.481 63.200 -0.104 0.000 1.054 200 S HN 0.092 nan 8.310 nan 0.000 0.483 201 D N 2.849 123.132 120.400 -0.194 0.000 2.357 201 D HA 0.186 4.823 4.640 -0.005 0.000 0.242 201 D C 1.395 177.583 176.300 -0.186 0.000 1.153 201 D CA -0.274 53.605 54.000 -0.201 0.000 0.918 201 D CB 1.478 42.159 40.800 -0.198 0.000 1.181 201 D HN 0.318 nan 8.370 nan 0.000 0.435 202 V N 0.768 120.497 119.914 -0.309 0.000 2.500 202 V HA -0.020 4.097 4.120 -0.005 0.000 0.243 202 V C 0.705 176.619 176.094 -0.299 0.000 1.039 202 V CA 0.865 62.955 62.300 -0.352 0.000 1.053 202 V CB 0.257 31.646 31.823 -0.725 0.000 0.695 202 V HN 0.317 nan 8.190 nan 0.000 0.463 203 V N -0.696 119.002 119.914 -0.359 0.000 2.888 203 V HA 0.519 4.636 4.120 -0.005 0.000 0.309 203 V C -1.416 174.631 176.094 -0.079 0.000 1.114 203 V CA -0.579 61.615 62.300 -0.177 0.000 0.940 203 V CB 2.463 34.196 31.823 -0.150 0.000 1.021 203 V HN 0.205 nan 8.190 nan 0.000 0.426 204 F N 5.430 125.224 119.950 -0.259 0.000 2.949 204 F HA 0.671 5.196 4.527 -0.005 0.000 0.376 204 F C -1.266 174.337 175.800 -0.328 0.000 1.205 204 F CA -0.650 57.172 58.000 -0.296 0.000 1.155 204 F CB 1.273 40.081 39.000 -0.319 0.000 1.495 204 F HN 0.434 nan 8.300 nan 0.000 0.551 205 L N 5.641 126.464 121.223 -0.667 0.000 2.257 205 L HA 0.900 5.237 4.340 -0.005 0.000 0.290 205 L C -0.787 175.420 176.870 -1.105 0.000 1.044 205 L CA -0.139 54.227 54.840 -0.792 0.000 0.810 205 L CB 0.571 42.255 42.059 -0.624 0.000 1.193 205 L HN 0.639 nan 8.230 nan 0.000 0.425 206 A N 3.087 125.268 122.820 -1.066 0.000 2.594 206 A HA 1.005 5.323 4.320 -0.005 0.000 0.291 206 A C -0.183 177.211 177.584 -0.316 0.000 1.105 206 A CA 0.058 51.649 52.037 -0.743 0.000 0.694 206 A CB 1.420 19.856 19.000 -0.940 0.000 1.291 206 A HN 1.392 nan 8.150 nan 0.000 0.410 207 G N -0.938 107.901 108.800 0.066 0.000 2.332 207 G HA2 0.501 4.458 3.960 -0.005 0.000 0.265 207 G HA3 0.501 4.458 3.960 -0.005 0.000 0.265 207 G C -0.860 174.235 174.900 0.325 0.000 1.329 207 G CA 0.116 45.328 45.100 0.188 0.000 0.949 207 G HN 1.271 nan 8.290 nan 0.000 0.476 208 T N 0.339 115.046 114.554 0.254 0.000 2.807 208 T HA 0.816 5.164 4.350 -0.005 0.000 0.279 208 T C 0.584 175.370 174.700 0.143 0.000 0.993 208 T CA 0.717 62.938 62.100 0.202 0.000 0.970 208 T CB 1.316 70.266 68.868 0.137 0.000 0.950 208 T HN 2.030 nan 8.240 nan 0.000 0.441 209 G N 1.322 110.158 108.800 0.059 0.000 2.586 209 G HA2 0.663 4.620 3.960 -0.005 0.000 0.105 209 G HA3 0.663 4.620 3.960 -0.005 0.000 0.105 209 G C -0.692 173.891 174.900 -0.529 0.000 1.129 209 G CA 0.022 45.021 45.100 -0.169 0.000 1.127 209 G HN 1.020 nan 8.290 nan 0.000 0.532 210 G N -1.923 106.271 108.800 -1.010 0.000 2.601 210 G HA2 0.879 4.836 3.960 -0.005 0.000 0.291 210 G HA3 0.879 4.836 3.960 -0.005 0.000 0.291 210 G C -0.395 173.560 174.900 -1.576 0.000 1.456 210 G CA 0.681 44.848 45.100 -1.554 0.000 0.804 210 G HN 2.104 nan 8.290 nan 0.000 0.499 211 G N -1.316 106.450 108.800 -1.725 0.000 2.340 211 G HA2 0.587 4.544 3.960 -0.005 0.000 0.299 211 G HA3 0.587 4.544 3.960 -0.005 0.000 0.299 211 G C -2.019 172.542 174.900 -0.565 0.000 1.291 211 G CA -0.174 44.416 45.100 -0.851 0.000 0.841 211 G HN 1.305 nan 8.290 nan 0.000 0.500 212 I N -0.356 120.116 120.570 -0.163 0.000 2.569 212 I HA 0.651 4.818 4.170 -0.005 0.000 0.290 212 I C -1.487 174.641 176.117 0.017 0.000 1.088 212 I CA -1.037 60.276 61.300 0.021 0.000 1.047 212 I CB 1.711 39.818 38.000 0.179 0.000 1.237 212 I HN 0.500 nan 8.210 nan 0.000 0.421 213 Y N 4.767 125.232 120.300 0.276 0.000 2.387 213 Y HA 0.381 4.928 4.550 -0.005 0.000 0.330 213 Y C 0.074 176.031 175.900 0.095 0.000 1.133 213 Y CA -0.725 57.470 58.100 0.159 0.000 1.152 213 Y CB 0.849 39.379 38.460 0.115 0.000 1.215 213 Y HN 0.542 nan 8.280 nan 0.000 0.466 214 D N 0.737 121.257 120.400 0.200 0.000 2.990 214 D HA -0.134 4.504 4.640 -0.005 0.000 0.245 214 D C -1.258 175.025 176.300 -0.029 0.000 1.120 214 D CA 0.299 54.332 54.000 0.055 0.000 0.838 214 D CB -1.205 39.617 40.800 0.037 0.000 1.000 214 D HN 0.165 nan 8.370 nan 0.000 0.420 215 V N 1.206 121.039 119.914 -0.134 0.000 2.348 215 V HA 0.138 4.255 4.120 -0.005 0.000 0.270 215 V C 0.698 176.415 176.094 -0.628 0.000 1.037 215 V CA -0.394 61.646 62.300 -0.435 0.000 0.872 215 V CB 1.409 32.929 31.823 -0.505 0.000 1.002 215 V HN 0.053 nan 8.190 nan 0.000 0.464 216 K N 5.025 125.118 120.400 -0.511 0.000 2.276 216 K HA 0.412 4.729 4.320 -0.005 0.000 0.285 216 K C -0.920 175.460 176.600 -0.367 0.000 1.062 216 K CA 0.144 56.223 56.287 -0.346 0.000 0.918 216 K CB 0.655 33.068 32.500 -0.145 0.000 1.055 216 K HN 0.581 nan 8.250 nan 0.000 0.477 217 W N 2.528 123.828 121.300 -0.001 0.000 2.578 217 W HA 0.223 4.880 4.660 -0.005 0.000 0.346 217 W C 0.862 177.381 176.519 0.000 0.000 1.075 217 W CA -0.879 56.460 57.345 -0.009 0.000 1.233 217 W CB 0.754 30.218 29.460 0.007 0.000 1.358 217 W HN 0.813 nan 8.180 nan 0.000 0.574 218 N N 0.889 119.734 118.700 0.242 0.000 2.550 218 N HA -0.389 4.348 4.740 -0.005 0.000 0.243 218 N C -0.384 175.184 175.510 0.096 0.000 1.238 218 N CA 1.463 54.593 53.050 0.135 0.000 0.756 218 N CB -1.397 37.155 38.487 0.109 0.000 1.165 218 N HN 0.759 nan 8.380 nan 0.000 0.570 219 D N -1.974 118.478 120.400 0.086 0.000 2.746 219 D HA -0.139 4.498 4.640 -0.005 0.000 0.236 219 D C 0.901 177.235 176.300 0.056 0.000 1.129 219 D CA 1.438 55.470 54.000 0.053 0.000 0.691 219 D CB -1.612 39.211 40.800 0.038 0.000 1.077 219 D HN 0.868 nan 8.370 nan 0.000 0.432 220 G N -0.713 108.136 108.800 0.081 0.000 4.260 220 G HA2 0.226 4.183 3.960 -0.005 0.000 0.204 220 G HA3 0.226 4.183 3.960 -0.005 0.000 0.204 220 G C -0.296 174.672 174.900 0.113 0.000 0.952 220 G CA -0.137 45.011 45.100 0.079 0.000 0.815 220 G HN 0.240 nan 8.290 nan 0.000 0.465 221 L N 2.619 123.939 121.223 0.161 0.000 2.518 221 L HA 0.568 4.905 4.340 -0.005 0.000 0.262 221 L C -0.558 176.477 176.870 0.276 0.000 0.982 221 L CA -0.485 54.497 54.840 0.238 0.000 0.873 221 L CB 0.902 43.123 42.059 0.271 0.000 1.198 221 L HN 0.363 nan 8.230 nan 0.000 0.427 222 R N 2.474 123.108 120.500 0.223 0.000 2.598 222 R HA 0.851 5.188 4.340 -0.005 0.000 0.279 222 R C -0.626 175.835 176.300 0.269 0.000 0.984 222 R CA -0.735 55.448 56.100 0.137 0.000 0.999 222 R CB 1.744 32.073 30.300 0.048 0.000 1.114 222 R HN 0.469 nan 8.270 nan 0.000 0.493 223 S N 1.124 116.895 115.700 0.119 0.000 2.549 223 S HA 0.457 4.924 4.470 -0.005 0.000 0.280 223 S C -1.229 173.237 174.600 -0.224 0.000 1.109 223 S CA -1.063 57.139 58.200 0.004 0.000 0.905 223 S CB 1.690 64.974 63.200 0.139 0.000 1.081 223 S HN 0.584 nan 8.310 nan 0.000 0.477 224 N N 0.964 119.435 118.700 -0.381 0.000 2.284 224 N HA 0.659 5.396 4.740 -0.005 0.000 0.300 224 N C -1.692 173.487 175.510 -0.551 0.000 1.047 224 N CA -0.365 52.556 53.050 -0.215 0.000 0.821 224 N CB 1.056 39.637 38.487 0.157 0.000 1.337 224 N HN 0.411 nan 8.380 nan 0.000 0.482 225 F N 0.269 120.264 119.950 0.074 0.000 2.540 225 F HA 0.595 5.119 4.527 -0.005 0.000 0.317 225 F C 0.415 176.228 175.800 0.020 0.000 1.104 225 F CA -0.598 57.436 58.000 0.057 0.000 0.913 225 F CB 1.887 40.933 39.000 0.076 0.000 1.170 225 F HN 0.424 nan 8.300 nan 0.000 0.450 226 S N 2.150 117.976 115.700 0.210 0.000 2.588 226 S HA 0.819 5.286 4.470 -0.005 0.000 0.269 226 S C -2.049 172.611 174.600 0.100 0.000 1.157 226 S CA -0.864 57.398 58.200 0.103 0.000 0.824 226 S CB 2.052 65.404 63.200 0.253 0.000 1.126 226 S HN 0.697 nan 8.310 nan 0.000 0.464 227 L N 1.452 122.650 121.223 -0.041 0.000 2.372 227 L HA 0.705 5.042 4.340 -0.005 0.000 0.274 227 L C -2.195 174.681 176.870 0.010 0.000 0.988 227 L CA -0.299 54.554 54.840 0.022 0.000 0.833 227 L CB 0.901 42.926 42.059 -0.056 0.000 1.236 227 L HN 0.817 nan 8.230 nan 0.000 0.410 228 Y N 3.018 123.394 120.300 0.126 0.000 2.364 228 Y HA 0.761 5.309 4.550 -0.004 0.000 0.340 228 Y C 0.742 176.698 175.900 0.092 0.000 0.975 228 Y CA -0.392 57.782 58.100 0.124 0.000 1.089 228 Y CB 2.457 40.960 38.460 0.071 0.000 1.192 228 Y HN 0.720 nan 8.280 nan 0.000 0.454 229 G N 3.573 112.500 108.800 0.211 0.000 2.416 229 G HA2 0.787 4.744 3.960 -0.005 0.000 0.329 229 G HA3 0.787 4.744 3.960 -0.005 0.000 0.329 229 G C -0.896 173.913 174.900 -0.151 0.000 1.173 229 G CA -0.782 44.269 45.100 -0.081 0.000 0.929 229 G HN 0.606 nan 8.290 nan 0.000 0.475 230 R N 0.249 120.538 120.500 -0.352 0.000 2.922 230 R HA 0.464 4.801 4.340 -0.005 0.000 0.256 230 R C -1.178 174.866 176.300 -0.427 0.000 1.138 230 R CA -0.999 54.910 56.100 -0.318 0.000 0.995 230 R CB 1.901 32.001 30.300 -0.333 0.000 1.226 230 R HN 0.577 nan 8.270 nan 0.000 0.481 231 N N -0.381 118.109 118.700 -0.350 0.000 2.225 231 N HA 0.460 5.197 4.740 -0.005 0.000 0.298 231 N C -1.732 173.658 175.510 -0.200 0.000 1.076 231 N CA -0.410 52.474 53.050 -0.277 0.000 0.792 231 N CB 1.464 39.887 38.487 -0.108 0.000 1.498 231 N HN 0.167 nan 8.380 nan 0.000 0.474 232 F N 1.105 121.028 119.950 -0.046 0.000 2.492 232 F HA 0.767 5.292 4.527 -0.004 0.000 0.327 232 F C 1.189 176.976 175.800 -0.021 0.000 1.079 232 F CA -0.464 57.517 58.000 -0.031 0.000 0.967 232 F CB 1.344 40.328 39.000 -0.028 0.000 1.169 232 F HN 0.636 nan 8.300 nan 0.000 0.472 233 G N 2.129 111.043 108.800 0.191 0.000 2.642 233 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.231 233 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.231 233 G C -1.072 173.865 174.900 0.061 0.000 1.338 233 G CA -0.618 44.536 45.100 0.090 0.000 0.883 233 G HN 0.764 nan 8.290 nan 0.000 0.570 234 D N -0.227 120.196 120.400 0.038 0.000 2.336 234 D HA 0.413 5.050 4.640 -0.005 0.000 0.249 234 D C 1.568 177.884 176.300 0.027 0.000 1.213 234 D CA -0.346 53.670 54.000 0.026 0.000 0.870 234 D CB 0.932 41.742 40.800 0.016 0.000 1.076 234 D HN 0.517 nan 8.370 nan 0.000 0.483 235 I N 3.573 124.158 120.570 0.024 0.000 2.423 235 I HA -0.234 3.933 4.170 -0.005 0.000 0.254 235 I C 1.321 177.449 176.117 0.019 0.000 1.151 235 I CA 1.510 62.822 61.300 0.020 0.000 1.421 235 I CB 0.077 38.088 38.000 0.018 0.000 1.079 235 I HN 0.437 nan 8.210 nan 0.000 0.431 236 D N -0.190 120.220 120.400 0.017 0.000 2.194 236 D HA -0.107 4.531 4.640 -0.005 0.000 0.204 236 D C 0.664 176.973 176.300 0.015 0.000 0.964 236 D CA 0.722 54.731 54.000 0.015 0.000 0.846 236 D CB -0.232 40.576 40.800 0.013 0.000 0.962 236 D HN 0.348 nan 8.370 nan 0.000 0.490 237 D N 0.548 120.957 120.400 0.016 0.000 2.393 237 D HA 0.028 4.666 4.640 -0.005 0.000 0.232 237 D C 1.196 177.507 176.300 0.019 0.000 1.192 237 D CA -0.105 53.904 54.000 0.015 0.000 0.882 237 D CB 0.835 41.643 40.800 0.014 0.000 1.038 237 D HN -0.114 nan 8.370 nan 0.000 0.499 238 S N 1.584 117.295 115.700 0.018 0.000 2.440 238 S HA -0.202 4.265 4.470 -0.005 0.000 0.238 238 S C 1.713 176.326 174.600 0.022 0.000 1.010 238 S CA 1.118 59.330 58.200 0.020 0.000 0.972 238 S CB -0.237 62.974 63.200 0.018 0.000 0.774 238 S HN 0.405 nan 8.310 nan 0.000 0.501 239 S N 0.777 116.489 115.700 0.020 0.000 2.524 239 S HA 0.195 4.662 4.470 -0.005 0.000 0.216 239 S C 0.958 175.572 174.600 0.023 0.000 0.987 239 S CA 0.213 58.425 58.200 0.020 0.000 0.909 239 S CB -0.418 62.792 63.200 0.015 0.000 0.781 239 S HN 0.491 nan 8.310 nan 0.000 0.521 240 N N 1.195 119.910 118.700 0.025 0.000 2.480 240 N HA 0.305 5.042 4.740 -0.005 0.000 0.281 240 N C -1.251 174.284 175.510 0.042 0.000 1.381 240 N CA -0.166 52.901 53.050 0.028 0.000 0.903 240 N CB 0.966 39.464 38.487 0.019 0.000 1.274 240 N HN 0.241 nan 8.380 nan 0.000 0.505 241 S N -0.300 115.428 115.700 0.046 0.000 2.614 241 S HA 0.710 5.177 4.470 -0.005 0.000 0.288 241 S C -1.494 173.140 174.600 0.058 0.000 1.137 241 S CA -0.399 57.833 58.200 0.053 0.000 0.992 241 S CB 0.957 64.177 63.200 0.034 0.000 1.026 241 S HN -0.078 nan 8.310 nan 0.000 0.486 242 V N 4.661 124.620 119.914 0.075 0.000 2.925 242 V HA 0.505 4.622 4.120 -0.005 0.000 0.311 242 V C -0.802 175.264 176.094 -0.047 0.000 1.104 242 V CA -0.721 61.615 62.300 0.061 0.000 0.954 242 V CB 2.337 34.246 31.823 0.145 0.000 1.022 242 V HN 0.903 nan 8.190 nan 0.000 0.427 243 Q N 2.940 122.680 119.800 -0.101 0.000 2.257 243 Q HA 0.402 4.739 4.340 -0.005 0.000 0.255 243 Q C -0.450 175.294 176.000 -0.427 0.000 0.920 243 Q CA -0.165 55.455 55.803 -0.306 0.000 0.927 243 Q CB 1.568 30.147 28.738 -0.265 0.000 1.229 243 Q HN 0.693 nan 8.270 nan 0.000 0.433 244 N N 2.462 120.767 118.700 -0.658 0.000 2.417 244 N HA 0.249 4.986 4.740 -0.005 0.000 0.274 244 N C -1.623 173.540 175.510 -0.578 0.000 0.987 244 N CA -0.273 52.450 53.050 -0.544 0.000 0.912 244 N CB 0.744 38.775 38.487 -0.759 0.000 1.177 244 N HN 0.400 nan 8.380 nan 0.000 0.490 245 Y N 3.048 123.310 120.300 -0.063 0.000 2.342 245 Y HA 0.489 5.036 4.550 -0.005 0.000 0.334 245 Y C 0.079 175.979 175.900 0.001 0.000 1.067 245 Y CA -0.490 57.597 58.100 -0.022 0.000 1.128 245 Y CB 1.291 39.746 38.460 -0.009 0.000 1.200 245 Y HN 0.345 nan 8.280 nan 0.000 0.464 246 I N 4.453 125.140 120.570 0.194 0.000 2.447 246 I HA 0.333 4.500 4.170 -0.005 0.000 0.287 246 I C -1.069 175.147 176.117 0.166 0.000 1.023 246 I CA -0.422 60.958 61.300 0.134 0.000 1.083 246 I CB 1.532 39.575 38.000 0.072 0.000 1.245 246 I HN 0.352 nan 8.210 nan 0.000 0.434 247 L N 5.400 126.701 121.223 0.130 0.000 2.296 247 L HA 0.650 4.987 4.340 -0.005 0.000 0.286 247 L C -0.161 176.785 176.870 0.128 0.000 1.023 247 L CA -0.215 54.702 54.840 0.128 0.000 0.812 247 L CB 1.963 44.083 42.059 0.102 0.000 1.223 247 L HN 0.641 nan 8.230 nan 0.000 0.421 248 T N 4.664 119.309 114.554 0.151 0.000 2.933 248 T HA 0.655 5.002 4.350 -0.005 0.000 0.305 248 T C -0.789 173.980 174.700 0.115 0.000 1.092 248 T CA -0.761 61.410 62.100 0.119 0.000 1.008 248 T CB 1.476 70.395 68.868 0.085 0.000 1.102 248 T HN 0.560 nan 8.240 nan 0.000 0.469 249 M N 3.365 122.983 119.600 0.030 0.000 2.253 249 M HA 0.564 5.041 4.480 -0.005 0.000 0.314 249 M C -1.115 174.936 176.300 -0.416 0.000 1.019 249 M CA -0.684 54.506 55.300 -0.183 0.000 0.932 249 M CB 1.587 34.204 32.600 0.029 0.000 1.606 249 M HN 0.584 nan 8.290 nan 0.000 0.430 250 N N 2.219 120.586 118.700 -0.556 0.000 2.443 250 N HA 0.442 5.179 4.740 -0.005 0.000 0.269 250 N C -1.741 173.419 175.510 -0.583 0.000 0.985 250 N CA -0.529 52.261 53.050 -0.434 0.000 0.921 250 N CB 1.130 39.554 38.487 -0.105 0.000 1.195 250 N HN 0.790 nan 8.380 nan 0.000 0.492 251 H N 2.084 120.966 119.070 -0.314 0.000 2.469 251 H HA 0.392 4.945 4.556 -0.005 0.000 0.342 251 H C -1.122 173.951 175.328 -0.425 0.000 1.115 251 H CA -0.470 55.459 56.048 -0.198 0.000 1.204 251 H CB 1.210 30.941 29.762 -0.052 0.000 1.492 251 H HN 0.347 nan 8.280 nan 0.000 0.499 252 F N 1.252 121.290 119.950 0.147 0.000 2.493 252 F HA 0.579 5.103 4.527 -0.005 0.000 0.329 252 F C -0.267 175.578 175.800 0.074 0.000 1.126 252 F CA -0.809 57.232 58.000 0.069 0.000 0.937 252 F CB 1.840 40.835 39.000 -0.009 0.000 1.146 252 F HN 0.589 nan 8.300 nan 0.000 0.442 253 A N 3.202 126.148 122.820 0.209 0.000 2.763 253 A HA 0.690 5.008 4.320 -0.005 0.000 0.325 253 A C 0.478 178.130 177.584 0.113 0.000 1.209 253 A CA -0.027 52.093 52.037 0.140 0.000 0.764 253 A CB -0.057 19.001 19.000 0.097 0.000 1.120 253 A HN 1.405 nan 8.150 nan 0.000 0.463 254 G N 3.159 112.020 108.800 0.101 0.000 2.536 254 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.280 254 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.280 254 G C -0.762 174.189 174.900 0.084 0.000 1.152 254 G CA 0.310 45.453 45.100 0.072 0.000 0.970 254 G HN 0.814 nan 8.290 nan 0.000 0.549 255 P HA 0.336 nan 4.420 nan 0.000 0.245 255 P C 0.574 177.980 177.300 0.178 0.000 1.206 255 P CA 0.300 63.468 63.100 0.113 0.000 0.781 255 P CB 0.255 32.001 31.700 0.077 0.000 0.994 256 L N 0.733 122.043 121.223 0.145 0.000 2.312 256 L HA 0.366 4.703 4.340 -0.005 0.000 0.281 256 L C -0.009 176.936 176.870 0.125 0.000 1.070 256 L CA -0.142 54.777 54.840 0.133 0.000 0.805 256 L CB 1.099 43.207 42.059 0.082 0.000 1.174 256 L HN -0.120 nan 8.230 nan 0.000 0.434 257 Q N 5.271 125.125 119.800 0.090 0.000 2.347 257 Q HA 0.533 4.870 4.340 -0.005 0.000 0.271 257 Q C -1.626 174.335 176.000 -0.065 0.000 1.064 257 Q CA -0.655 55.092 55.803 -0.093 0.000 0.800 257 Q CB 1.908 30.622 28.738 -0.041 0.000 1.304 257 Q HN 0.740 nan 8.270 nan 0.000 0.438 258 M N 5.373 124.892 119.600 -0.135 0.000 2.124 258 M HA 0.399 4.876 4.480 -0.005 0.000 0.280 258 M C -1.911 174.359 176.300 -0.051 0.000 0.954 258 M CA -0.368 54.918 55.300 -0.024 0.000 0.958 258 M CB 1.677 34.306 32.600 0.048 0.000 1.611 258 M HN 0.793 nan 8.290 nan 0.000 0.449 259 M N 5.566 125.154 119.600 -0.019 0.000 2.227 259 M HA 0.640 5.117 4.480 -0.005 0.000 0.335 259 M C -1.925 174.413 176.300 0.064 0.000 1.053 259 M CA -0.619 54.672 55.300 -0.014 0.000 0.973 259 M CB 1.409 34.021 32.600 0.021 0.000 1.623 259 M HN 0.495 nan 8.290 nan 0.000 0.434 260 V N 3.688 123.638 119.914 0.060 0.000 2.482 260 V HA 0.531 4.648 4.120 -0.005 0.000 0.295 260 V C -0.717 175.437 176.094 0.099 0.000 1.026 260 V CA -0.604 61.756 62.300 0.100 0.000 0.856 260 V CB 1.827 33.716 31.823 0.110 0.000 1.001 260 V HN 0.930 nan 8.190 nan 0.000 0.424 261 S N 2.477 118.249 115.700 0.120 0.000 2.536 261 S HA 0.853 5.320 4.470 -0.005 0.000 0.298 261 S C 0.171 174.830 174.600 0.099 0.000 1.083 261 S CA -0.624 57.632 58.200 0.094 0.000 0.995 261 S CB 2.089 65.314 63.200 0.042 0.000 1.058 261 S HN 1.071 nan 8.310 nan 0.000 0.488 262 G N 1.986 110.839 108.800 0.089 0.000 2.478 262 G HA2 0.660 4.617 3.960 -0.005 0.000 0.317 262 G HA3 0.660 4.617 3.960 -0.005 0.000 0.317 262 G C -0.854 174.095 174.900 0.081 0.000 1.259 262 G CA -0.749 44.401 45.100 0.084 0.000 0.933 262 G HN 0.626 nan 8.290 nan 0.000 0.478 263 L N 0.658 121.926 121.223 0.076 0.000 2.333 263 L HA 0.892 5.229 4.340 -0.005 0.000 0.269 263 L C -0.208 176.714 176.870 0.087 0.000 1.010 263 L CA -1.365 53.520 54.840 0.075 0.000 0.818 263 L CB 2.463 44.554 42.059 0.055 0.000 1.306 263 L HN 0.569 nan 8.230 nan 0.000 0.430 264 R N 1.685 122.245 120.500 0.099 0.000 2.523 264 R HA 0.689 5.026 4.340 -0.005 0.000 0.278 264 R C -1.903 174.463 176.300 0.111 0.000 1.150 264 R CA -0.285 55.881 56.100 0.109 0.000 0.987 264 R CB 2.023 32.389 30.300 0.111 0.000 1.232 264 R HN 0.933 nan 8.270 nan 0.000 0.424 265 A N 5.218 128.111 122.820 0.122 0.000 2.431 265 A HA 0.285 4.603 4.320 -0.005 0.000 0.318 265 A C -0.522 177.139 177.584 0.128 0.000 1.330 265 A CA -0.697 51.411 52.037 0.119 0.000 0.804 265 A CB 0.686 19.833 19.000 0.245 0.000 1.135 265 A HN 0.744 nan 8.150 nan 0.000 0.483 266 K N 2.337 122.803 120.400 0.109 0.000 2.484 266 K HA 0.044 4.361 4.320 -0.005 0.000 0.280 266 K C -0.558 176.091 176.600 0.082 0.000 1.013 266 K CA 0.464 56.805 56.287 0.090 0.000 1.029 266 K CB 0.124 32.675 32.500 0.085 0.000 0.902 266 K HN 0.695 nan 8.250 nan 0.000 0.481 267 D N 2.173 122.613 120.400 0.067 0.000 2.708 267 D HA -0.223 4.414 4.640 -0.005 0.000 0.236 267 D C 0.471 176.810 176.300 0.064 0.000 1.146 267 D CA 0.930 54.964 54.000 0.056 0.000 0.662 267 D CB -1.058 39.770 40.800 0.048 0.000 1.059 267 D HN 0.724 nan 8.370 nan 0.000 0.428 268 N N 1.360 120.106 118.700 0.078 0.000 2.188 268 N HA -0.159 4.578 4.740 -0.005 0.000 0.184 268 N C 1.141 176.668 175.510 0.028 0.000 1.018 268 N CA 1.935 55.034 53.050 0.081 0.000 0.858 268 N CB 0.063 38.606 38.487 0.094 0.000 0.989 268 N HN 0.343 nan 8.380 nan 0.000 0.426 269 D N -0.363 120.049 120.400 0.020 0.000 2.378 269 D HA -0.116 4.521 4.640 -0.005 0.000 0.222 269 D C 0.437 176.745 176.300 0.012 0.000 0.980 269 D CA 0.845 54.850 54.000 0.007 0.000 0.907 269 D CB -0.511 40.294 40.800 0.008 0.000 0.899 269 D HN 0.472 nan 8.370 nan 0.000 0.527 270 E N -0.514 119.698 120.200 0.021 0.000 2.499 270 E HA 0.167 4.514 4.350 -0.005 0.000 0.199 270 E C -0.085 176.528 176.600 0.021 0.000 1.016 270 E CA -0.442 55.970 56.400 0.020 0.000 0.933 270 E CB 0.460 30.174 29.700 0.023 0.000 1.050 270 E HN 0.142 nan 8.360 nan 0.000 0.462 271 R N 1.692 122.204 120.500 0.020 0.000 2.401 271 R HA 0.179 4.516 4.340 -0.005 0.000 0.299 271 R C -0.176 176.131 176.300 0.012 0.000 1.064 271 R CA 0.351 56.463 56.100 0.021 0.000 1.000 271 R CB 0.635 30.949 30.300 0.024 0.000 0.973 271 R HN -0.101 nan 8.270 nan 0.000 0.438 272 K N 2.663 123.070 120.400 0.012 0.000 2.185 272 K HA 0.097 4.414 4.320 -0.005 0.000 0.269 272 K C -0.340 176.263 176.600 0.005 0.000 0.987 272 K CA -0.835 55.456 56.287 0.007 0.000 0.865 272 K CB 1.228 33.732 32.500 0.008 0.000 1.090 272 K HN 0.556 nan 8.250 nan 0.000 0.450 273 D N 0.688 121.087 120.400 -0.001 0.000 2.393 273 D HA -0.086 4.551 4.640 -0.005 0.000 0.246 273 D C 1.020 177.319 176.300 -0.002 0.000 1.275 273 D CA -0.340 53.658 54.000 -0.004 0.000 0.979 273 D CB 0.388 41.181 40.800 -0.011 0.000 1.101 273 D HN 0.392 nan 8.370 nan 0.000 0.505 274 S N -0.629 115.069 115.700 -0.004 0.000 2.420 274 S HA -0.286 4.181 4.470 -0.005 0.000 0.237 274 S C 1.356 175.954 174.600 -0.003 0.000 1.023 274 S CA 1.189 59.388 58.200 -0.002 0.000 0.991 274 S CB -0.834 62.363 63.200 -0.004 0.000 0.792 274 S HN 0.547 nan 8.310 nan 0.000 0.488 275 N N 1.514 120.211 118.700 -0.005 0.000 2.062 275 N HA 0.108 4.845 4.740 -0.005 0.000 0.191 275 N C 1.429 176.937 175.510 -0.002 0.000 1.042 275 N CA 1.241 54.288 53.050 -0.005 0.000 0.845 275 N CB -0.240 38.242 38.487 -0.007 0.000 1.024 275 N HN 0.666 nan 8.380 nan 0.000 0.424 276 G N -0.058 108.741 108.800 -0.002 0.000 2.870 276 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.216 276 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.216 276 G C -0.398 174.503 174.900 0.001 0.000 0.973 276 G CA -0.589 44.511 45.100 0.001 0.000 0.807 276 G HN 0.133 nan 8.290 nan 0.000 0.573 277 N N 0.516 119.215 118.700 -0.002 0.000 2.463 277 N HA 0.481 5.218 4.740 -0.005 0.000 0.270 277 N C 0.251 175.761 175.510 -0.001 0.000 1.205 277 N CA -0.280 52.769 53.050 -0.002 0.000 0.974 277 N CB 1.166 39.650 38.487 -0.005 0.000 1.197 277 N HN 0.144 nan 8.380 nan 0.000 0.504 278 L N 1.418 122.641 121.223 0.000 0.000 2.410 278 L HA 0.084 4.421 4.340 -0.005 0.000 0.273 278 L C 1.653 178.521 176.870 -0.002 0.000 1.152 278 L CA -0.329 54.512 54.840 0.001 0.000 0.855 278 L CB 0.637 42.699 42.059 0.004 0.000 1.129 278 L HN 0.657 nan 8.230 nan 0.000 0.463 279 A N 3.659 126.476 122.820 -0.004 0.000 1.933 279 A HA -0.102 4.215 4.320 -0.005 0.000 0.218 279 A C 2.066 179.645 177.584 -0.008 0.000 1.175 279 A CA 1.462 53.492 52.037 -0.011 0.000 0.628 279 A CB -0.007 18.985 19.000 -0.014 0.000 0.814 279 A HN 0.785 nan 8.150 nan 0.000 0.444 280 K N -4.668 115.730 120.400 -0.004 0.000 2.763 280 K HA 0.294 4.611 4.320 -0.005 0.000 0.207 280 K C 1.423 178.028 176.600 0.008 0.000 1.532 280 K CA 1.079 57.370 56.287 0.006 0.000 1.059 280 K CB 0.286 32.782 32.500 -0.005 0.000 1.854 280 K HN 0.672 nan 8.250 nan 0.000 0.497 281 G N 2.194 110.996 108.800 0.002 0.000 2.454 281 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.225 281 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.225 281 G C 0.328 175.231 174.900 0.005 0.000 1.138 281 G CA 0.935 46.038 45.100 0.006 0.000 0.667 281 G HN 0.468 nan 8.290 nan 0.000 0.512 282 D N 1.584 121.987 120.400 0.005 0.000 2.424 282 D HA 0.616 5.253 4.640 -0.005 0.000 0.220 282 D C 1.050 177.341 176.300 -0.015 0.000 1.150 282 D CA 0.829 54.829 54.000 -0.000 0.000 0.831 282 D CB -0.237 40.567 40.800 0.006 0.000 0.981 282 D HN 1.031 nan 8.370 nan 0.000 0.500 283 A N 0.426 123.234 122.820 -0.021 0.000 2.386 283 A HA 0.591 4.908 4.320 -0.005 0.000 0.248 283 A C 0.590 178.149 177.584 -0.043 0.000 1.082 283 A CA -0.083 51.925 52.037 -0.048 0.000 0.789 283 A CB 0.404 19.361 19.000 -0.071 0.000 1.025 283 A HN 0.385 nan 8.150 nan 0.000 0.490 284 A N 1.124 123.907 122.820 -0.061 0.000 2.322 284 A HA 0.506 4.823 4.320 -0.005 0.000 0.269 284 A C 0.546 178.133 177.584 0.005 0.000 1.094 284 A CA -0.569 51.447 52.037 -0.036 0.000 0.807 284 A CB 0.168 19.131 19.000 -0.062 0.000 1.047 284 A HN 0.801 nan 8.150 nan 0.000 0.487 285 N N -0.527 118.191 118.700 0.032 0.000 2.197 285 N HA 0.096 4.834 4.740 -0.005 0.000 0.201 285 N C 0.117 175.676 175.510 0.080 0.000 1.148 285 N CA 1.048 54.138 53.050 0.068 0.000 0.883 285 N CB 0.713 39.234 38.487 0.058 0.000 1.012 285 N HN 0.860 nan 8.380 nan 0.000 0.507 286 T N -2.933 111.659 114.554 0.062 0.000 2.838 286 T HA 0.848 5.196 4.350 -0.005 0.000 0.292 286 T C -0.097 174.636 174.700 0.055 0.000 1.113 286 T CA -0.826 61.315 62.100 0.068 0.000 1.008 286 T CB 2.525 71.433 68.868 0.066 0.000 1.259 286 T HN 0.046 nan 8.240 nan 0.000 0.520 287 G N -0.759 108.079 108.800 0.063 0.000 2.547 287 G HA2 0.568 4.525 3.960 -0.005 0.000 0.291 287 G HA3 0.568 4.525 3.960 -0.005 0.000 0.291 287 G C -2.142 172.797 174.900 0.066 0.000 1.471 287 G CA -0.565 44.566 45.100 0.050 0.000 0.798 287 G HN 0.972 nan 8.290 nan 0.000 0.504 288 V N 1.132 121.081 119.914 0.058 0.000 2.841 288 V HA 0.693 4.810 4.120 -0.005 0.000 0.310 288 V C -1.072 175.041 176.094 0.032 0.000 1.090 288 V CA -0.763 61.578 62.300 0.069 0.000 0.930 288 V CB 2.081 33.958 31.823 0.089 0.000 1.014 288 V HN 0.984 nan 8.190 nan 0.000 0.425 289 H N 2.640 121.684 119.070 -0.042 0.000 2.806 289 H HA 0.861 5.414 4.556 -0.005 0.000 0.367 289 H C -1.046 174.268 175.328 -0.023 0.000 1.136 289 H CA 0.007 56.003 56.048 -0.087 0.000 1.178 289 H CB 2.300 32.011 29.762 -0.084 0.000 1.718 289 H HN 0.880 nan 8.280 nan 0.000 0.540 290 A N 4.805 127.474 122.820 -0.251 0.000 2.539 290 A HA 0.569 4.886 4.320 -0.005 0.000 0.296 290 A C -1.979 175.550 177.584 -0.092 0.000 1.073 290 A CA -0.711 51.306 52.037 -0.033 0.000 0.700 290 A CB 2.092 21.105 19.000 0.022 0.000 1.296 290 A HN 0.456 nan 8.150 nan 0.000 0.405 291 L N 2.013 123.266 121.223 0.049 0.000 2.464 291 L HA 0.685 5.023 4.340 -0.005 0.000 0.266 291 L C -2.006 174.916 176.870 0.086 0.000 0.965 291 L CA -0.461 54.427 54.840 0.080 0.000 0.833 291 L CB 1.441 43.595 42.059 0.158 0.000 1.296 291 L HN 0.804 nan 8.230 nan 0.000 0.405 292 L N 4.288 125.571 121.223 0.100 0.000 2.343 292 L HA 0.751 5.088 4.340 -0.005 0.000 0.278 292 L C -0.061 176.874 176.870 0.109 0.000 0.996 292 L CA -0.346 54.550 54.840 0.093 0.000 0.831 292 L CB 1.811 43.926 42.059 0.094 0.000 1.232 292 L HN 0.854 nan 8.230 nan 0.000 0.413 293 G N 4.451 113.316 108.800 0.107 0.000 2.519 293 G HA2 0.629 4.586 3.960 -0.005 0.000 0.307 293 G HA3 0.629 4.586 3.960 -0.005 0.000 0.307 293 G C -1.797 173.115 174.900 0.021 0.000 1.266 293 G CA -0.463 44.682 45.100 0.075 0.000 0.970 293 G HN 0.428 nan 8.290 nan 0.000 0.481 294 L N 1.594 122.753 121.223 -0.108 0.000 2.343 294 L HA 0.423 4.760 4.340 -0.005 0.000 0.278 294 L C -0.964 175.763 176.870 -0.238 0.000 0.996 294 L CA -0.885 53.913 54.840 -0.070 0.000 0.831 294 L CB 1.595 43.636 42.059 -0.031 0.000 1.232 294 L HN 0.625 nan 8.230 nan 0.000 0.413 295 H N 2.981 122.016 119.070 -0.059 0.000 2.691 295 H HA 0.364 4.917 4.556 -0.005 0.000 0.281 295 H C -0.572 174.704 175.328 -0.087 0.000 1.121 295 H CA -0.658 55.324 56.048 -0.109 0.000 1.254 295 H CB 0.483 30.171 29.762 -0.124 0.000 1.390 295 H HN 0.422 nan 8.280 nan 0.000 0.491 296 N N 1.440 120.113 118.700 -0.046 0.000 2.487 296 N HA 0.054 4.791 4.740 -0.005 0.000 0.292 296 N C 0.188 175.680 175.510 -0.031 0.000 1.108 296 N CA -0.430 52.593 53.050 -0.046 0.000 0.956 296 N CB 1.517 39.944 38.487 -0.098 0.000 1.176 296 N HN 0.580 nan 8.380 nan 0.000 0.484 297 D N -0.731 119.670 120.400 0.002 0.000 2.358 297 D HA 0.092 4.729 4.640 -0.005 0.000 0.224 297 D C -0.265 176.061 176.300 0.044 0.000 1.123 297 D CA 0.128 54.143 54.000 0.025 0.000 0.833 297 D CB 0.213 41.029 40.800 0.028 0.000 0.946 297 D HN 0.503 nan 8.370 nan 0.000 0.505 298 S N -1.283 114.436 115.700 0.032 0.000 2.661 298 S HA 0.403 4.870 4.470 -0.005 0.000 0.285 298 S C -0.585 174.058 174.600 0.072 0.000 1.138 298 S CA -0.982 57.267 58.200 0.081 0.000 0.855 298 S CB 0.873 64.123 63.200 0.084 0.000 1.136 298 S HN -0.010 nan 8.310 nan 0.000 0.484 299 F N 2.735 122.686 119.950 0.002 0.000 2.566 299 F HA 0.374 4.898 4.527 -0.005 0.000 0.349 299 F C -0.409 175.444 175.800 0.089 0.000 1.245 299 F CA -0.517 57.477 58.000 -0.010 0.000 1.169 299 F CB -1.280 37.776 39.000 0.093 0.000 1.470 299 F HN 0.682 nan 8.300 nan 0.000 0.634 300 Y N 2.525 122.656 120.300 -0.282 0.000 3.825 300 Y HA -0.251 4.296 4.550 -0.005 0.000 0.221 300 Y C 1.550 177.397 175.900 -0.089 0.000 1.195 300 Y CA 0.699 58.645 58.100 -0.257 0.000 1.699 300 Y CB -1.580 36.616 38.460 -0.439 0.000 1.531 300 Y HN 0.909 nan 8.280 nan 0.000 0.640 301 G N -0.500 108.347 108.800 0.078 0.000 2.168 301 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.257 301 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.257 301 G C 0.158 175.125 174.900 0.112 0.000 0.997 301 G CA 0.609 45.761 45.100 0.086 0.000 0.708 301 G HN 0.993 nan 8.290 nan 0.000 0.520 302 L N -2.896 118.429 121.223 0.170 0.000 3.519 302 L HA 0.723 5.060 4.340 -0.005 0.000 0.323 302 L C 0.099 177.097 176.870 0.212 0.000 1.289 302 L CA -0.218 54.725 54.840 0.171 0.000 1.039 302 L CB -0.292 41.858 42.059 0.152 0.000 1.438 302 L HN 0.419 nan 8.230 nan 0.000 0.619 303 R N -0.678 119.969 120.500 0.245 0.000 2.825 303 R HA 0.312 4.649 4.340 -0.005 0.000 0.274 303 R C -1.590 174.832 176.300 0.204 0.000 1.026 303 R CA -0.591 55.634 56.100 0.208 0.000 0.867 303 R CB 1.039 31.476 30.300 0.228 0.000 1.268 303 R HN 0.024 nan 8.270 nan 0.000 0.491 304 D N 0.581 121.058 120.400 0.127 0.000 2.399 304 D HA 0.480 5.117 4.640 -0.005 0.000 0.241 304 D C 0.692 177.083 176.300 0.152 0.000 1.133 304 D CA 1.781 55.853 54.000 0.119 0.000 0.890 304 D CB 1.452 42.300 40.800 0.080 0.000 1.201 304 D HN 0.799 nan 8.370 nan 0.000 0.432 305 G N 0.031 108.932 108.800 0.168 0.000 2.288 305 G HA2 0.334 4.291 3.960 -0.005 0.000 0.227 305 G HA3 0.334 4.291 3.960 -0.005 0.000 0.227 305 G C -1.136 173.881 174.900 0.196 0.000 1.339 305 G CA 0.001 45.227 45.100 0.211 0.000 1.057 305 G HN 0.886 nan 8.290 nan 0.000 0.470 306 S N -1.448 114.381 115.700 0.216 0.000 2.638 306 S HA 0.981 5.448 4.470 -0.005 0.000 0.274 306 S C -0.461 174.079 174.600 -0.100 0.000 1.157 306 S CA 0.532 58.779 58.200 0.079 0.000 0.826 306 S CB 1.680 64.960 63.200 0.134 0.000 1.139 306 S HN 2.602 nan 8.310 nan 0.000 0.474 307 S N -0.247 115.256 115.700 -0.327 0.000 2.578 307 S HA 0.716 5.183 4.470 -0.005 0.000 0.272 307 S C -2.042 172.192 174.600 -0.610 0.000 1.145 307 S CA -1.089 56.682 58.200 -0.715 0.000 0.835 307 S CB 1.270 63.705 63.200 -1.275 0.000 1.104 307 S HN 0.883 nan 8.310 nan 0.000 0.458 308 K N 0.723 120.700 120.400 -0.705 0.000 2.513 308 K HA 0.687 5.004 4.320 -0.005 0.000 0.251 308 K C -1.591 174.892 176.600 -0.195 0.000 0.939 308 K CA -0.641 55.385 56.287 -0.435 0.000 0.793 308 K CB 2.495 34.799 32.500 -0.327 0.000 1.241 308 K HN 0.711 nan 8.250 nan 0.000 0.431 309 T N 1.247 115.737 114.554 -0.106 0.000 2.879 309 T HA 0.636 4.983 4.350 -0.005 0.000 0.290 309 T C -1.311 173.426 174.700 0.062 0.000 0.993 309 T CA -0.677 61.451 62.100 0.046 0.000 0.975 309 T CB 1.570 70.486 68.868 0.080 0.000 0.981 309 T HN 0.647 nan 8.240 nan 0.000 0.439 310 A N 2.904 125.806 122.820 0.136 0.000 2.414 310 A HA 0.858 5.175 4.320 -0.005 0.000 0.306 310 A C -1.499 176.168 177.584 0.139 0.000 1.054 310 A CA -0.691 51.439 52.037 0.156 0.000 0.724 310 A CB 1.320 20.458 19.000 0.230 0.000 1.267 310 A HN 0.675 nan 8.150 nan 0.000 0.418 311 L N 2.585 123.892 121.223 0.139 0.000 2.319 311 L HA 0.734 5.071 4.340 -0.005 0.000 0.281 311 L C -1.468 175.482 176.870 0.132 0.000 1.005 311 L CA -0.320 54.621 54.840 0.167 0.000 0.828 311 L CB 0.977 43.153 42.059 0.195 0.000 1.227 311 L HN 0.584 nan 8.230 nan 0.000 0.415 312 L N 5.951 127.232 121.223 0.097 0.000 2.334 312 L HA 0.583 4.920 4.340 -0.005 0.000 0.276 312 L C -1.165 175.585 176.870 -0.200 0.000 1.014 312 L CA -0.463 54.340 54.840 -0.061 0.000 0.815 312 L CB 1.695 43.715 42.059 -0.064 0.000 1.268 312 L HN 0.555 nan 8.230 nan 0.000 0.428 313 Y N 1.065 121.011 120.300 -0.590 0.000 2.504 313 Y HA 0.826 5.373 4.550 -0.005 0.000 0.344 313 Y C -0.373 175.108 175.900 -0.697 0.000 1.023 313 Y CA -0.814 56.770 58.100 -0.859 0.000 1.020 313 Y CB 2.371 40.108 38.460 -1.204 0.000 1.282 313 Y HN 0.597 nan 8.280 nan 0.000 0.454 314 G N 4.010 111.788 108.800 -1.703 0.000 2.720 314 G HA2 0.417 4.374 3.960 -0.005 0.000 0.295 314 G HA3 0.417 4.374 3.960 -0.005 0.000 0.295 314 G C -2.595 171.734 174.900 -0.952 0.000 1.437 314 G CA -0.701 43.741 45.100 -1.097 0.000 0.886 314 G HN 0.817 nan 8.290 nan 0.000 0.509 315 H N -0.072 118.644 119.070 -0.590 0.000 2.806 315 H HA 0.549 5.102 4.556 -0.005 0.000 0.367 315 H C 0.730 175.959 175.328 -0.165 0.000 1.136 315 H CA 0.671 56.526 56.048 -0.322 0.000 1.178 315 H CB 1.935 31.604 29.762 -0.155 0.000 1.718 315 H HN 1.638 nan 8.280 nan 0.000 0.540 316 G N 3.102 111.608 108.800 -0.489 0.000 2.531 316 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.274 316 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.274 316 G C 1.055 175.852 174.900 -0.173 0.000 1.159 316 G CA 0.321 45.252 45.100 -0.282 0.000 0.969 316 G HN 0.574 nan 8.290 nan 0.000 0.554 317 L N 1.831 123.012 121.223 -0.070 0.000 2.191 317 L HA 0.069 4.406 4.340 -0.005 0.000 0.212 317 L C 3.059 179.920 176.870 -0.014 0.000 1.103 317 L CA 1.617 56.450 54.840 -0.011 0.000 0.769 317 L CB -0.636 41.473 42.059 0.085 0.000 0.908 317 L HN 0.738 nan 8.230 nan 0.000 0.438 318 G N -0.990 107.790 108.800 -0.033 0.000 2.744 318 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.211 318 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.211 318 G C 1.589 176.431 174.900 -0.097 0.000 1.143 318 G CA 0.521 45.613 45.100 -0.013 0.000 0.788 318 G HN 0.430 nan 8.290 nan 0.000 0.534 319 A N 0.263 122.972 122.820 -0.185 0.000 2.216 319 A HA 0.126 4.443 4.320 -0.005 0.000 0.214 319 A C 1.302 178.775 177.584 -0.186 0.000 1.160 319 A CA 0.901 52.784 52.037 -0.255 0.000 0.725 319 A CB -0.035 18.786 19.000 -0.298 0.000 0.784 319 A HN 0.293 nan 8.150 nan 0.000 0.472 320 E N 0.522 120.661 120.200 -0.102 0.000 1.993 320 E HA 0.310 4.657 4.350 -0.005 0.000 0.271 320 E C 0.843 177.451 176.600 0.013 0.000 1.008 320 E CA 0.025 56.392 56.400 -0.055 0.000 0.814 320 E CB 0.475 30.158 29.700 -0.027 0.000 1.098 320 E HN 0.249 nan 8.360 nan 0.000 0.407 321 V N 2.560 122.485 119.914 0.018 0.000 2.809 321 V HA -0.054 4.063 4.120 -0.005 0.000 0.256 321 V C 1.914 178.118 176.094 0.184 0.000 1.080 321 V CA 1.728 64.117 62.300 0.149 0.000 1.102 321 V CB -0.422 31.387 31.823 -0.024 0.000 0.705 321 V HN 0.492 nan 8.190 nan 0.000 0.475 322 K N 1.600 122.034 120.400 0.057 0.000 2.054 322 K HA 0.230 4.547 4.320 -0.005 0.000 0.207 322 K C 1.537 178.137 176.600 0.000 0.000 1.031 322 K CA 0.892 57.187 56.287 0.013 0.000 0.952 322 K CB -0.453 32.044 32.500 -0.005 0.000 0.775 322 K HN 0.521 nan 8.250 nan 0.000 0.447 323 G N 2.495 111.298 108.800 0.005 0.000 2.985 323 G HA2 0.235 4.192 3.960 -0.005 0.000 0.282 323 G HA3 0.235 4.192 3.960 -0.005 0.000 0.282 323 G C -0.183 174.699 174.900 -0.031 0.000 0.791 323 G CA -0.449 44.683 45.100 0.053 0.000 1.934 323 G HN 0.277 nan 8.290 nan 0.000 0.563 324 I N 1.238 121.724 120.570 -0.140 0.000 2.919 324 I HA -0.039 4.128 4.170 -0.005 0.000 0.299 324 I C 1.591 177.630 176.117 -0.130 0.000 1.221 324 I CA 1.485 62.656 61.300 -0.215 0.000 1.424 324 I CB 0.312 38.072 38.000 -0.399 0.000 1.358 324 I HN 0.625 nan 8.210 nan 0.000 0.551 325 G N 4.394 113.169 108.800 -0.041 0.000 2.179 325 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.257 325 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.257 325 G C 0.773 175.730 174.900 0.095 0.000 1.010 325 G CA 0.616 45.730 45.100 0.024 0.000 0.736 325 G HN 0.835 nan 8.290 nan 0.000 0.513 326 S N -1.612 114.162 115.700 0.124 0.000 2.540 326 S HA 0.340 4.807 4.470 -0.005 0.000 0.218 326 S C 0.274 175.018 174.600 0.240 0.000 0.977 326 S CA 0.607 58.907 58.200 0.166 0.000 0.918 326 S CB 0.744 63.983 63.200 0.067 0.000 0.806 326 S HN 0.309 nan 8.310 nan 0.000 0.496 327 D N 1.019 121.546 120.400 0.211 0.000 2.462 327 D HA 0.481 5.118 4.640 -0.005 0.000 0.245 327 D C 0.815 176.968 176.300 -0.245 0.000 1.122 327 D CA -0.363 53.661 54.000 0.039 0.000 0.864 327 D CB 1.295 42.119 40.800 0.040 0.000 1.098 327 D HN 0.218 nan 8.370 nan 0.000 0.541 328 G N 2.054 110.455 108.800 -0.665 0.000 2.813 328 G HA2 0.075 4.032 3.960 -0.005 0.000 0.209 328 G HA3 0.075 4.032 3.960 -0.005 0.000 0.209 328 G C 1.078 175.646 174.900 -0.553 0.000 1.150 328 G CA 0.511 44.806 45.100 -1.343 0.000 0.785 328 G HN 0.512 nan 8.290 nan 0.000 0.535 329 A N 0.061 122.742 122.820 -0.232 0.000 2.251 329 A HA 0.494 4.811 4.320 -0.005 0.000 0.209 329 A C 0.935 178.548 177.584 0.049 0.000 1.187 329 A CA -0.339 51.669 52.037 -0.048 0.000 0.823 329 A CB -0.111 18.893 19.000 0.006 0.000 0.846 329 A HN 0.287 nan 8.150 nan 0.000 0.486 330 L N 1.347 122.543 121.223 -0.044 0.000 2.455 330 L HA 0.130 4.467 4.340 -0.005 0.000 0.272 330 L C 0.720 177.511 176.870 -0.133 0.000 1.174 330 L CA -0.178 54.583 54.840 -0.132 0.000 0.869 330 L CB 0.362 42.309 42.059 -0.186 0.000 1.130 330 L HN 0.333 nan 8.230 nan 0.000 0.474 331 R N 3.770 124.178 120.500 -0.153 0.000 2.615 331 R HA 0.121 4.458 4.340 -0.005 0.000 0.270 331 R C -1.532 174.672 176.300 -0.161 0.000 1.081 331 R CA -1.444 54.582 56.100 -0.122 0.000 1.154 331 R CB 0.103 30.340 30.300 -0.106 0.000 1.063 331 R HN 0.350 nan 8.270 nan 0.000 0.519 332 P HA -0.123 nan 4.420 nan 0.000 0.218 332 P C 0.816 177.965 177.300 -0.253 0.000 1.148 332 P CA 1.281 64.304 63.100 -0.129 0.000 0.822 332 P CB 0.182 31.854 31.700 -0.046 0.000 0.784 333 G N -1.161 107.516 108.800 -0.205 0.000 3.141 333 G HA2 0.263 4.220 3.960 -0.005 0.000 0.218 333 G HA3 0.263 4.220 3.960 -0.005 0.000 0.218 333 G C 0.376 175.082 174.900 -0.324 0.000 1.170 333 G CA 0.066 45.037 45.100 -0.216 0.000 0.769 333 G HN 0.352 nan 8.290 nan 0.000 0.546 334 A N 0.524 123.108 122.820 -0.393 0.000 2.548 334 A HA 0.418 4.735 4.320 -0.005 0.000 0.247 334 A C -0.484 176.888 177.584 -0.354 0.000 1.067 334 A CA 0.202 52.042 52.037 -0.328 0.000 0.757 334 A CB 0.189 18.987 19.000 -0.336 0.000 0.996 334 A HN 0.266 nan 8.150 nan 0.000 0.504 335 D N 0.997 121.312 120.400 -0.141 0.000 2.696 335 D HA 0.581 5.218 4.640 -0.005 0.000 0.251 335 D C -0.713 175.544 176.300 -0.072 0.000 1.188 335 D CA 0.033 54.028 54.000 -0.008 0.000 0.876 335 D CB 1.327 42.268 40.800 0.236 0.000 1.334 335 D HN 0.431 nan 8.370 nan 0.000 0.540 336 T N 2.752 117.148 114.554 -0.263 0.000 2.893 336 T HA 0.552 4.899 4.350 -0.005 0.000 0.291 336 T C -1.254 173.242 174.700 -0.339 0.000 1.028 336 T CA -0.561 61.408 62.100 -0.219 0.000 0.995 336 T CB 0.997 69.719 68.868 -0.242 0.000 1.051 336 T HN 0.277 nan 8.240 nan 0.000 0.470 337 W N 1.703 122.986 121.300 -0.027 0.000 2.781 337 W HA 0.658 5.316 4.660 -0.005 0.000 0.333 337 W C -0.053 176.420 176.519 -0.076 0.000 1.047 337 W CA -0.827 56.527 57.345 0.015 0.000 1.236 337 W CB 1.588 31.067 29.460 0.032 0.000 1.394 337 W HN 0.383 nan 8.180 nan 0.000 0.466 338 R N 4.112 124.710 120.500 0.162 0.000 2.673 338 R HA 0.697 5.034 4.340 -0.005 0.000 0.281 338 R C -1.783 174.584 176.300 0.112 0.000 0.991 338 R CA -0.840 55.294 56.100 0.058 0.000 0.896 338 R CB 2.078 32.376 30.300 -0.003 0.000 1.201 338 R HN 0.736 nan 8.270 nan 0.000 0.457 339 I N 3.050 123.670 120.570 0.085 0.000 2.436 339 I HA 0.574 4.741 4.170 -0.005 0.000 0.289 339 I C -1.269 174.924 176.117 0.127 0.000 1.010 339 I CA -0.497 60.870 61.300 0.111 0.000 1.098 339 I CB 1.689 39.747 38.000 0.097 0.000 1.266 339 I HN 0.808 nan 8.210 nan 0.000 0.434 340 A N 5.192 128.098 122.820 0.144 0.000 2.355 340 A HA 0.822 5.139 4.320 -0.005 0.000 0.317 340 A C -0.858 176.857 177.584 0.219 0.000 1.094 340 A CA -0.435 51.709 52.037 0.178 0.000 0.764 340 A CB 1.701 20.789 19.000 0.148 0.000 1.230 340 A HN 0.603 nan 8.150 nan 0.000 0.448 341 S N 0.657 116.521 115.700 0.274 0.000 2.543 341 S HA 0.716 5.183 4.470 -0.005 0.000 0.273 341 S C -1.522 173.333 174.600 0.424 0.000 1.152 341 S CA -0.426 57.957 58.200 0.305 0.000 0.910 341 S CB 0.965 64.326 63.200 0.268 0.000 1.105 341 S HN 1.630 nan 8.310 nan 0.000 0.465 342 Y N 0.519 120.982 120.300 0.271 0.000 2.638 342 Y HA 0.868 5.415 4.550 -0.005 0.000 0.335 342 Y C -0.464 175.520 175.900 0.139 0.000 1.155 342 Y CA -0.603 57.665 58.100 0.279 0.000 1.046 342 Y CB 0.822 39.494 38.460 0.353 0.000 1.303 342 Y HN 0.848 nan 8.280 nan 0.000 0.460 343 G N 0.383 109.341 108.800 0.264 0.000 2.696 343 G HA2 0.548 4.505 3.960 -0.005 0.000 0.295 343 G HA3 0.548 4.505 3.960 -0.005 0.000 0.295 343 G C -1.891 173.311 174.900 0.504 0.000 1.398 343 G CA -1.044 44.120 45.100 0.106 0.000 0.920 343 G HN 0.687 nan 8.290 nan 0.000 0.492 344 T N 0.213 115.086 114.554 0.531 0.000 2.861 344 T HA 0.779 5.126 4.350 -0.005 0.000 0.287 344 T C -0.821 174.060 174.700 0.302 0.000 1.003 344 T CA -0.305 62.038 62.100 0.403 0.000 0.977 344 T CB 1.814 70.982 68.868 0.501 0.000 0.996 344 T HN 0.761 nan 8.240 nan 0.000 0.448 345 T N 4.548 119.138 114.554 0.060 0.000 3.047 345 T HA 0.542 4.889 4.350 -0.005 0.000 0.340 345 T C -3.123 171.546 174.700 -0.052 0.000 1.421 345 T CA -1.197 60.821 62.100 -0.136 0.000 1.090 345 T CB 1.885 70.316 68.868 -0.728 0.000 1.292 345 T HN 0.297 nan 8.240 nan 0.000 0.480 346 P HA 0.370 nan 4.420 nan 0.000 0.292 346 P C 0.165 177.468 177.300 0.004 0.000 1.287 346 P CA -0.543 62.567 63.100 0.017 0.000 0.800 346 P CB 1.423 33.138 31.700 0.025 0.000 0.945 347 L N 1.908 123.161 121.223 0.050 0.000 2.375 347 L HA 0.115 4.452 4.340 -0.005 0.000 0.215 347 L C 1.252 178.158 176.870 0.060 0.000 1.108 347 L CA 1.324 56.186 54.840 0.037 0.000 0.830 347 L CB -0.618 41.471 42.059 0.049 0.000 0.959 347 L HN 0.612 nan 8.230 nan 0.000 0.457 348 S N -2.769 112.992 115.700 0.101 0.000 2.694 348 S HA 0.152 4.619 4.470 -0.005 0.000 0.273 348 S C 0.260 174.906 174.600 0.077 0.000 1.180 348 S CA -0.325 57.931 58.200 0.093 0.000 0.864 348 S CB 0.542 63.819 63.200 0.128 0.000 1.198 348 S HN 0.100 nan 8.310 nan 0.000 0.499 349 E N 0.974 121.210 120.200 0.059 0.000 2.512 349 E HA -0.034 4.313 4.350 -0.005 0.000 0.195 349 E C 0.465 177.069 176.600 0.006 0.000 1.083 349 E CA 1.269 57.687 56.400 0.029 0.000 0.873 349 E CB -0.962 28.752 29.700 0.024 0.000 0.897 349 E HN 0.813 nan 8.360 nan 0.000 0.514 350 N N -1.802 116.914 118.700 0.026 0.000 2.272 350 N HA 0.059 4.796 4.740 -0.005 0.000 0.228 350 N C -0.282 175.129 175.510 -0.165 0.000 1.206 350 N CA -0.554 52.456 53.050 -0.066 0.000 0.855 350 N CB -0.063 38.399 38.487 -0.043 0.000 1.248 350 N HN -0.042 nan 8.380 nan 0.000 0.476 351 W N 1.844 123.122 121.300 -0.037 0.000 2.429 351 W HA 0.649 5.307 4.660 -0.005 0.000 0.314 351 W C -0.680 175.808 176.519 -0.051 0.000 1.062 351 W CA -0.375 56.949 57.345 -0.035 0.000 1.211 351 W CB 1.938 31.386 29.460 -0.019 0.000 1.305 351 W HN -0.165 nan 8.180 nan 0.000 0.476 352 S N 2.107 117.900 115.700 0.155 0.000 2.500 352 S HA 0.669 5.136 4.470 -0.005 0.000 0.301 352 S C -1.314 173.475 174.600 0.316 0.000 1.092 352 S CA -0.768 57.489 58.200 0.095 0.000 1.030 352 S CB 2.005 65.039 63.200 -0.277 0.000 1.031 352 S HN 0.270 nan 8.310 nan 0.000 0.483 353 V N 2.182 122.286 119.914 0.317 0.000 2.656 353 V HA 0.873 4.990 4.120 -0.005 0.000 0.307 353 V C -1.128 175.000 176.094 0.057 0.000 1.051 353 V CA -0.561 61.882 62.300 0.238 0.000 0.893 353 V CB 1.693 33.576 31.823 0.100 0.000 0.999 353 V HN 1.028 nan 8.190 nan 0.000 0.426 354 A N 8.686 131.317 122.820 -0.316 0.000 2.646 354 A HA 0.816 5.133 4.320 -0.005 0.000 0.312 354 A C -2.921 174.363 177.584 -0.500 0.000 1.245 354 A CA -1.403 50.198 52.037 -0.727 0.000 0.755 354 A CB 1.080 18.783 19.000 -2.162 0.000 1.132 354 A HN 0.618 nan 8.150 nan 0.000 0.458 355 P HA 0.647 nan 4.420 nan 0.000 0.279 355 P C -0.472 176.827 177.300 -0.002 0.000 1.252 355 P CA -0.207 62.851 63.100 -0.071 0.000 0.811 355 P CB 2.037 33.866 31.700 0.215 0.000 1.035 356 A N 2.469 125.208 122.820 -0.134 0.000 2.594 356 A HA 0.761 5.078 4.320 -0.005 0.000 0.295 356 A C -0.893 176.729 177.584 0.064 0.000 1.071 356 A CA -0.738 51.353 52.037 0.090 0.000 0.685 356 A CB 1.492 20.589 19.000 0.162 0.000 1.285 356 A HN 0.692 nan 8.150 nan 0.000 0.405 357 M N 1.822 121.552 119.600 0.215 0.000 2.378 357 M HA 0.820 5.297 4.480 -0.005 0.000 0.289 357 M C -2.341 174.100 176.300 0.235 0.000 1.136 357 M CA -0.474 54.976 55.300 0.251 0.000 0.917 357 M CB 1.912 34.701 32.600 0.315 0.000 1.669 357 M HN 0.583 nan 8.290 nan 0.000 0.461 358 L N 3.589 124.963 121.223 0.253 0.000 2.409 358 L HA 1.004 5.341 4.340 -0.005 0.000 0.272 358 L C -1.448 175.638 176.870 0.359 0.000 0.980 358 L CA -0.493 54.523 54.840 0.294 0.000 0.826 358 L CB 2.100 44.349 42.059 0.318 0.000 1.268 358 L HN 1.092 nan 8.230 nan 0.000 0.407 359 A N 4.404 127.320 122.820 0.160 0.000 2.486 359 A HA 0.739 5.056 4.320 -0.005 0.000 0.300 359 A C -1.507 175.838 177.584 -0.399 0.000 1.048 359 A CA -0.455 51.541 52.037 -0.068 0.000 0.696 359 A CB 2.392 21.407 19.000 0.025 0.000 1.278 359 A HN 0.661 nan 8.150 nan 0.000 0.405 360 Q N 0.650 119.934 119.800 -0.860 0.000 2.418 360 Q HA 0.650 4.987 4.340 -0.005 0.000 0.282 360 Q C -1.420 174.254 176.000 -0.544 0.000 1.044 360 Q CA -0.701 54.646 55.803 -0.759 0.000 0.813 360 Q CB 2.132 30.210 28.738 -1.100 0.000 1.428 360 Q HN 0.795 nan 8.270 nan 0.000 0.402 361 R N 1.798 122.161 120.500 -0.228 0.000 2.473 361 R HA 0.468 4.805 4.340 -0.005 0.000 0.303 361 R C -1.879 174.416 176.300 -0.008 0.000 1.002 361 R CA -0.125 55.925 56.100 -0.085 0.000 0.884 361 R CB 1.867 32.172 30.300 0.008 0.000 1.173 361 R HN 0.502 nan 8.270 nan 0.000 0.464 362 S N 3.687 119.388 115.700 0.000 0.000 2.605 362 S HA 0.497 4.964 4.470 -0.005 0.000 0.308 362 S C -1.128 173.513 174.600 0.068 0.000 1.113 362 S CA -0.739 57.471 58.200 0.018 0.000 1.049 362 S CB 0.738 63.924 63.200 -0.024 0.000 1.001 362 S HN 0.433 nan 8.310 nan 0.000 0.480 363 K N 2.435 122.856 120.400 0.036 0.000 2.259 363 K HA 0.319 4.636 4.320 -0.005 0.000 0.249 363 K C -0.536 176.055 176.600 -0.016 0.000 0.942 363 K CA -0.584 55.721 56.287 0.029 0.000 0.816 363 K CB 1.201 33.731 32.500 0.051 0.000 1.155 363 K HN 0.720 nan 8.250 nan 0.000 0.428 364 D N 1.039 121.427 120.400 -0.020 0.000 2.737 364 D HA -0.235 4.402 4.640 -0.005 0.000 0.233 364 D C 1.030 177.255 176.300 -0.125 0.000 1.155 364 D CA 0.833 54.803 54.000 -0.050 0.000 0.667 364 D CB -0.456 40.323 40.800 -0.035 0.000 1.060 364 D HN 0.577 nan 8.370 nan 0.000 0.427 365 R N -0.712 119.691 120.500 -0.162 0.000 2.078 365 R HA -0.142 4.195 4.340 -0.005 0.000 0.224 365 R C 1.618 177.610 176.300 -0.513 0.000 1.149 365 R CA 1.581 57.438 56.100 -0.406 0.000 0.916 365 R CB -0.039 29.955 30.300 -0.511 0.000 0.821 365 R HN 0.260 nan 8.270 nan 0.000 0.434 366 Y N -1.493 118.677 120.300 -0.218 0.000 2.524 366 Y HA 0.448 4.995 4.550 -0.005 0.000 0.270 366 Y C 0.375 176.108 175.900 -0.279 0.000 1.094 366 Y CA 0.091 57.919 58.100 -0.452 0.000 1.276 366 Y CB 0.528 38.259 38.460 -1.216 0.000 1.130 366 Y HN 0.154 nan 8.280 nan 0.000 0.536 367 A N -0.317 122.498 122.820 -0.009 0.000 2.401 367 A HA 0.453 4.770 4.320 -0.005 0.000 0.310 367 A C -1.340 176.251 177.584 0.012 0.000 1.075 367 A CA -0.697 51.363 52.037 0.038 0.000 0.746 367 A CB 0.675 19.734 19.000 0.099 0.000 1.277 367 A HN 0.012 nan 8.150 nan 0.000 0.425 368 D N 0.994 121.402 120.400 0.014 0.000 2.487 368 D HA 0.374 5.011 4.640 -0.005 0.000 0.243 368 D C 1.436 177.739 176.300 0.006 0.000 1.154 368 D CA 2.158 56.161 54.000 0.006 0.000 0.876 368 D CB 0.405 41.212 40.800 0.011 0.000 1.161 368 D HN 1.453 nan 8.370 nan 0.000 0.478 369 G N 3.351 112.152 108.800 0.000 0.000 2.162 369 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.260 369 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.260 369 G C 0.193 175.082 174.900 -0.017 0.000 0.976 369 G CA 0.491 45.590 45.100 -0.002 0.000 0.655 369 G HN 0.793 nan 8.290 nan 0.000 0.533 370 D N -0.134 120.252 120.400 -0.024 0.000 2.398 370 D HA 0.671 5.308 4.640 -0.005 0.000 0.247 370 D C 0.238 176.485 176.300 -0.088 0.000 1.227 370 D CA 0.052 54.008 54.000 -0.073 0.000 0.980 370 D CB 1.369 42.135 40.800 -0.056 0.000 1.106 370 D HN 0.801 nan 8.370 nan 0.000 0.493 371 S N -0.442 115.130 115.700 -0.213 0.000 2.563 371 S HA 0.478 4.945 4.470 -0.005 0.000 0.279 371 S C -2.182 172.263 174.600 -0.260 0.000 1.155 371 S CA -0.871 57.254 58.200 -0.126 0.000 0.928 371 S CB 0.140 63.303 63.200 -0.062 0.000 1.107 371 S HN 0.413 nan 8.310 nan 0.000 0.462 372 Y N 2.272 122.584 120.300 0.019 0.000 2.346 372 Y HA 0.574 5.121 4.550 -0.005 0.000 0.332 372 Y C 0.073 175.946 175.900 -0.044 0.000 0.985 372 Y CA -0.504 57.627 58.100 0.052 0.000 1.112 372 Y CB 2.176 40.697 38.460 0.102 0.000 1.170 372 Y HN 0.641 nan 8.280 nan 0.000 0.447 373 Q N 4.905 124.767 119.800 0.103 0.000 2.305 373 Q HA 0.502 4.839 4.340 -0.005 0.000 0.271 373 Q C -1.473 174.557 176.000 0.050 0.000 1.046 373 Q CA -0.831 54.942 55.803 -0.049 0.000 0.798 373 Q CB 2.721 31.471 28.738 0.021 0.000 1.286 373 Q HN 0.791 nan 8.270 nan 0.000 0.435 374 W N 0.424 121.761 121.300 0.061 0.000 3.066 374 W HA 0.847 5.504 4.660 -0.005 0.000 0.330 374 W C -2.032 174.526 176.519 0.065 0.000 1.253 374 W CA -1.160 56.200 57.345 0.025 0.000 1.187 374 W CB 0.893 30.318 29.460 -0.060 0.000 1.434 374 W HN 0.704 nan 8.180 nan 0.000 0.572 375 A N 1.559 124.685 122.820 0.510 0.000 2.437 375 A HA 0.674 4.992 4.320 -0.005 0.000 0.293 375 A C -1.137 176.660 177.584 0.354 0.000 1.038 375 A CA -0.377 51.910 52.037 0.417 0.000 0.708 375 A CB 1.759 20.933 19.000 0.290 0.000 1.251 375 A HN 0.427 nan 8.150 nan 0.000 0.409 376 T N 1.769 116.534 114.554 0.350 0.000 2.859 376 T HA 0.651 4.998 4.350 -0.005 0.000 0.281 376 T C -1.254 173.636 174.700 0.316 0.000 1.005 376 T CA -0.023 62.208 62.100 0.218 0.000 1.025 376 T CB 0.737 69.645 68.868 0.065 0.000 0.977 376 T HN 0.610 nan 8.240 nan 0.000 0.458 377 F N 3.796 123.854 119.950 0.180 0.000 2.539 377 F HA 0.487 5.012 4.527 -0.005 0.000 0.328 377 F C -0.582 175.323 175.800 0.175 0.000 1.148 377 F CA -0.836 57.282 58.000 0.198 0.000 0.940 377 F CB 1.010 40.159 39.000 0.249 0.000 1.194 377 F HN 0.421 nan 8.300 nan 0.000 0.438 378 N N 6.595 124.979 118.700 -0.525 0.000 2.314 378 N HA 0.481 5.218 4.740 -0.005 0.000 0.304 378 N C -2.218 172.922 175.510 -0.618 0.000 1.073 378 N CA -0.459 52.369 53.050 -0.370 0.000 0.822 378 N CB 2.055 40.458 38.487 -0.141 0.000 1.280 378 N HN 0.719 nan 8.380 nan 0.000 0.489 379 L N 3.396 124.422 121.223 -0.328 0.000 2.457 379 L HA 0.403 4.740 4.340 -0.005 0.000 0.266 379 L C -1.004 175.805 176.870 -0.101 0.000 0.979 379 L CA -0.467 54.229 54.840 -0.239 0.000 0.857 379 L CB 1.243 43.269 42.059 -0.055 0.000 1.213 379 L HN 0.655 nan 8.230 nan 0.000 0.418 380 R N 4.225 124.584 120.500 -0.234 0.000 2.346 380 R HA 0.747 5.084 4.340 -0.005 0.000 0.311 380 R C -1.525 174.798 176.300 0.039 0.000 0.983 380 R CA -0.132 55.881 56.100 -0.146 0.000 0.880 380 R CB 1.180 31.197 30.300 -0.472 0.000 1.100 380 R HN 0.662 nan 8.270 nan 0.000 0.453 381 L N 6.295 127.675 121.223 0.261 0.000 2.385 381 L HA 0.580 4.917 4.340 -0.005 0.000 0.273 381 L C -0.803 176.287 176.870 0.365 0.000 0.990 381 L CA -0.815 54.269 54.840 0.407 0.000 0.821 381 L CB 1.864 44.233 42.059 0.516 0.000 1.279 381 L HN 0.590 nan 8.230 nan 0.000 0.412 382 I N 1.800 122.478 120.570 0.180 0.000 2.509 382 I HA 0.478 4.645 4.170 -0.005 0.000 0.293 382 I C -0.663 175.196 176.117 -0.430 0.000 1.020 382 I CA -0.602 60.622 61.300 -0.128 0.000 1.088 382 I CB 1.915 39.752 38.000 -0.272 0.000 1.267 382 I HN 0.587 nan 8.210 nan 0.000 0.430 383 Q N 4.795 124.204 119.800 -0.650 0.000 2.339 383 Q HA 0.673 5.010 4.340 -0.005 0.000 0.268 383 Q C -1.046 174.595 176.000 -0.597 0.000 1.027 383 Q CA -0.694 54.501 55.803 -1.014 0.000 0.759 383 Q CB 1.979 29.825 28.738 -1.487 0.000 1.244 383 Q HN 0.908 nan 8.270 nan 0.000 0.464 384 A N 4.513 127.056 122.820 -0.462 0.000 2.425 384 A HA 0.343 4.660 4.320 -0.005 0.000 0.249 384 A C 0.263 177.709 177.584 -0.231 0.000 1.084 384 A CA -0.077 51.775 52.037 -0.308 0.000 0.781 384 A CB 0.269 19.141 19.000 -0.213 0.000 1.019 384 A HN 0.992 nan 8.150 nan 0.000 0.490 385 I N 0.389 120.863 120.570 -0.160 0.000 4.197 385 I HA 0.118 4.286 4.170 -0.005 0.000 0.307 385 I C 0.300 176.435 176.117 0.029 0.000 1.236 385 I CA 0.132 61.412 61.300 -0.032 0.000 1.321 385 I CB 0.276 38.314 38.000 0.062 0.000 1.309 385 I HN 0.604 nan 8.210 nan 0.000 0.450 386 N N -0.305 118.416 118.700 0.035 0.000 3.167 386 N HA 0.196 4.933 4.740 -0.005 0.000 0.323 386 N C 0.176 175.697 175.510 0.018 0.000 1.478 386 N CA -0.461 52.620 53.050 0.053 0.000 0.753 386 N CB 0.719 39.276 38.487 0.117 0.000 1.721 386 N HN -0.084 nan 8.380 nan 0.000 0.618 387 Q N -0.105 119.714 119.800 0.031 0.000 2.331 387 Q HA 0.130 4.467 4.340 -0.005 0.000 0.203 387 Q C -0.058 175.961 176.000 0.032 0.000 0.944 387 Q CA 1.403 57.218 55.803 0.019 0.000 0.892 387 Q CB 0.075 28.828 28.738 0.026 0.000 0.983 387 Q HN 0.522 nan 8.270 nan 0.000 0.482 388 N N -1.478 117.268 118.700 0.076 0.000 2.273 388 N HA 0.111 4.848 4.740 -0.005 0.000 0.192 388 N C -0.723 174.877 175.510 0.149 0.000 1.132 388 N CA -0.330 52.797 53.050 0.128 0.000 0.887 388 N CB 0.734 39.337 38.487 0.193 0.000 1.048 388 N HN -0.006 nan 8.380 nan 0.000 0.490 389 F N 1.743 121.618 119.950 -0.125 0.000 2.469 389 F HA 0.755 5.279 4.527 -0.005 0.000 0.332 389 F C -0.827 174.804 175.800 -0.282 0.000 1.103 389 F CA -1.193 56.617 58.000 -0.316 0.000 0.979 389 F CB 1.171 39.977 39.000 -0.324 0.000 1.137 389 F HN -0.147 nan 8.300 nan 0.000 0.463 390 A N 5.623 127.795 122.820 -1.080 0.000 2.566 390 A HA 0.819 5.136 4.320 -0.005 0.000 0.292 390 A C -2.087 174.846 177.584 -1.086 0.000 1.112 390 A CA -0.774 50.741 52.037 -0.869 0.000 0.707 390 A CB 1.592 20.286 19.000 -0.509 0.000 1.302 390 A HN 0.725 nan 8.150 nan 0.000 0.409 391 L N 1.249 122.026 121.223 -0.743 0.000 2.342 391 L HA 0.643 4.980 4.340 -0.005 0.000 0.276 391 L C 0.265 176.788 176.870 -0.578 0.000 0.997 391 L CA -0.528 53.899 54.840 -0.689 0.000 0.838 391 L CB 1.553 43.374 42.059 -0.398 0.000 1.224 391 L HN 0.861 nan 8.230 nan 0.000 0.416 392 A N 3.488 125.958 122.820 -0.582 0.000 2.303 392 A HA 0.813 5.130 4.320 -0.005 0.000 0.317 392 A C -1.468 175.874 177.584 -0.403 0.000 1.149 392 A CA -0.219 51.634 52.037 -0.306 0.000 0.822 392 A CB 0.668 19.582 19.000 -0.143 0.000 1.131 392 A HN 0.568 nan 8.150 nan 0.000 0.493 393 Y N -0.249 120.122 120.300 0.119 0.000 2.477 393 Y HA 0.633 5.180 4.550 -0.005 0.000 0.347 393 Y C 0.066 176.063 175.900 0.161 0.000 0.981 393 Y CA -0.594 57.629 58.100 0.205 0.000 1.033 393 Y CB 2.243 40.874 38.460 0.285 0.000 1.245 393 Y HN 0.796 nan 8.280 nan 0.000 0.455 394 E N 0.718 121.099 120.200 0.302 0.000 2.292 394 E HA 0.721 5.068 4.350 -0.005 0.000 0.272 394 E C -1.200 175.525 176.600 0.208 0.000 0.881 394 E CA -0.867 55.654 56.400 0.201 0.000 0.754 394 E CB 1.922 31.704 29.700 0.137 0.000 1.201 394 E HN 0.887 nan 8.360 nan 0.000 0.425 395 G N 1.742 110.645 108.800 0.173 0.000 2.683 395 G HA2 0.487 4.444 3.960 -0.005 0.000 0.299 395 G HA3 0.487 4.444 3.960 -0.005 0.000 0.299 395 G C -1.101 173.921 174.900 0.203 0.000 1.432 395 G CA -0.404 44.825 45.100 0.214 0.000 0.978 395 G HN 0.334 nan 8.290 nan 0.000 0.513 396 S N 0.658 116.508 115.700 0.250 0.000 2.482 396 S HA 0.665 5.132 4.470 -0.005 0.000 0.303 396 S C -1.506 173.323 174.600 0.381 0.000 1.091 396 S CA -0.527 57.822 58.200 0.249 0.000 1.057 396 S CB 1.612 64.916 63.200 0.174 0.000 1.031 396 S HN 0.628 nan 8.310 nan 0.000 0.485 397 Y N 2.282 122.744 120.300 0.271 0.000 2.457 397 Y HA 0.590 5.137 4.550 -0.005 0.000 0.343 397 Y C -0.829 175.185 175.900 0.189 0.000 0.994 397 Y CA -0.503 57.740 58.100 0.239 0.000 1.031 397 Y CB 1.429 40.076 38.460 0.313 0.000 1.246 397 Y HN 0.674 nan 8.280 nan 0.000 0.449 398 Q N 5.408 124.681 119.800 -0.879 0.000 2.284 398 Q HA 0.341 4.678 4.340 -0.005 0.000 0.269 398 Q C -2.413 173.234 176.000 -0.588 0.000 1.026 398 Q CA -0.859 54.628 55.803 -0.527 0.000 0.831 398 Q CB 2.279 30.856 28.738 -0.267 0.000 1.322 398 Q HN 0.792 nan 8.270 nan 0.000 0.419 399 Y N 4.972 125.077 120.300 -0.324 0.000 2.429 399 Y HA 0.675 5.222 4.550 -0.005 0.000 0.342 399 Y C -1.130 174.788 175.900 0.030 0.000 1.004 399 Y CA -0.694 57.330 58.100 -0.127 0.000 1.075 399 Y CB 1.562 40.050 38.460 0.047 0.000 1.214 399 Y HN 0.715 nan 8.280 nan 0.000 0.455 400 M N 4.354 123.435 119.600 -0.865 0.000 2.484 400 M HA 0.482 4.960 4.480 -0.005 0.000 0.289 400 M C -2.362 173.588 176.300 -0.582 0.000 1.206 400 M CA -0.791 54.243 55.300 -0.444 0.000 0.892 400 M CB 2.625 35.097 32.600 -0.213 0.000 1.712 400 M HN 0.582 nan 8.290 nan 0.000 0.462 401 D N 4.023 124.304 120.400 -0.198 0.000 2.358 401 D HA 0.555 5.192 4.640 -0.005 0.000 0.253 401 D C -1.865 174.431 176.300 -0.006 0.000 1.288 401 D CA -0.138 53.817 54.000 -0.075 0.000 0.950 401 D CB 1.167 42.011 40.800 0.072 0.000 1.197 401 D HN 0.776 nan 8.370 nan 0.000 0.550 402 L N 2.677 123.894 121.223 -0.010 0.000 2.322 402 L HA 0.545 4.882 4.340 -0.005 0.000 0.281 402 L C 0.408 177.251 176.870 -0.044 0.000 1.014 402 L CA -0.713 54.126 54.840 -0.002 0.000 0.815 402 L CB 1.815 43.939 42.059 0.109 0.000 1.247 402 L HN 0.022 nan 8.230 nan 0.000 0.421 403 K N 3.910 124.180 120.400 -0.216 0.000 2.687 403 K HA 0.242 4.559 4.320 -0.005 0.000 0.197 403 K C -1.988 174.436 176.600 -0.292 0.000 1.049 403 K CA -1.290 54.896 56.287 -0.167 0.000 1.030 403 K CB 1.710 34.144 32.500 -0.111 0.000 1.261 403 K HN 0.295 nan 8.250 nan 0.000 0.565 404 P HA -0.148 nan 4.420 nan 0.000 0.223 404 P C -0.548 176.777 177.300 0.041 0.000 1.151 404 P CA 0.796 63.861 63.100 -0.059 0.000 0.787 404 P CB 0.292 32.053 31.700 0.101 0.000 0.788 405 E N -0.783 119.421 120.200 0.006 0.000 2.271 405 E HA -0.205 4.142 4.350 -0.005 0.000 0.223 405 E C 1.171 177.809 176.600 0.062 0.000 1.223 405 E CA 1.142 57.559 56.400 0.028 0.000 0.704 405 E CB -2.375 27.341 29.700 0.026 0.000 1.194 405 E HN 0.508 nan 8.360 nan 0.000 0.375 406 G N -0.322 108.504 108.800 0.043 0.000 2.328 406 G HA2 -0.448 3.509 3.960 -0.005 0.000 0.256 406 G HA3 -0.448 3.509 3.960 -0.005 0.000 0.256 406 G C 0.179 175.109 174.900 0.051 0.000 1.014 406 G CA 0.445 45.563 45.100 0.030 0.000 0.620 406 G HN 0.459 nan 8.290 nan 0.000 0.530 407 Y N 2.135 122.433 120.300 -0.003 0.000 2.802 407 Y HA 0.259 4.806 4.550 -0.005 0.000 0.333 407 Y C 1.232 177.098 175.900 -0.056 0.000 1.244 407 Y CA 0.878 58.978 58.100 0.000 0.000 1.558 407 Y CB -0.016 38.499 38.460 0.091 0.000 1.233 407 Y HN 0.385 nan 8.280 nan 0.000 0.547 408 N N 3.664 121.980 118.700 -0.640 0.000 2.714 408 N HA -0.281 4.456 4.740 -0.005 0.000 0.250 408 N C -0.448 174.893 175.510 -0.283 0.000 1.117 408 N CA 1.540 54.278 53.050 -0.521 0.000 0.719 408 N CB -1.065 37.077 38.487 -0.575 0.000 1.081 408 N HN 0.855 nan 8.380 nan 0.000 0.557 409 D N -2.409 117.871 120.400 -0.201 0.000 2.945 409 D HA -0.221 4.416 4.640 -0.005 0.000 0.225 409 D C -0.411 175.778 176.300 -0.184 0.000 1.158 409 D CA 0.814 54.723 54.000 -0.152 0.000 0.805 409 D CB -0.303 40.416 40.800 -0.136 0.000 1.098 409 D HN 0.350 nan 8.370 nan 0.000 0.426 410 R N 0.726 121.093 120.500 -0.223 0.000 2.459 410 R HA 0.344 4.681 4.340 -0.005 0.000 0.281 410 R C 0.798 176.968 176.300 -0.217 0.000 1.050 410 R CA -0.176 55.692 56.100 -0.386 0.000 1.055 410 R CB 0.797 30.784 30.300 -0.523 0.000 1.045 410 R HN 0.091 nan 8.270 nan 0.000 0.495 411 Q N 0.603 120.287 119.800 -0.194 0.000 2.312 411 Q HA 0.436 4.773 4.340 -0.005 0.000 0.263 411 Q C -0.525 175.508 176.000 0.055 0.000 0.995 411 Q CA -0.772 55.006 55.803 -0.041 0.000 0.853 411 Q CB 2.259 30.991 28.738 -0.010 0.000 1.300 411 Q HN 0.695 nan 8.270 nan 0.000 0.448 412 A N 1.881 124.734 122.820 0.055 0.000 2.565 412 A HA 0.319 4.636 4.320 -0.005 0.000 0.237 412 A C -0.157 177.494 177.584 0.111 0.000 1.053 412 A CA 0.148 52.233 52.037 0.080 0.000 0.755 412 A CB 0.307 19.327 19.000 0.034 0.000 0.980 412 A HN 0.457 nan 8.150 nan 0.000 0.506 413 V N 2.642 122.631 119.914 0.125 0.000 3.147 413 V HA 0.701 4.818 4.120 -0.005 0.000 0.306 413 V C -0.893 175.206 176.094 0.009 0.000 1.209 413 V CA -0.208 62.146 62.300 0.090 0.000 1.023 413 V CB 2.721 34.630 31.823 0.144 0.000 1.059 413 V HN 1.359 nan 8.190 nan 0.000 0.435 414 N N 2.274 120.966 118.700 -0.013 0.000 2.504 414 N HA 0.867 5.604 4.740 -0.005 0.000 0.268 414 N C -0.666 174.799 175.510 -0.074 0.000 1.184 414 N CA 0.025 53.014 53.050 -0.101 0.000 0.875 414 N CB 2.414 40.893 38.487 -0.014 0.000 1.630 414 N HN 1.189 nan 8.380 nan 0.000 0.486 415 G N -0.130 108.534 108.800 -0.227 0.000 2.343 415 G HA2 0.427 4.384 3.960 -0.005 0.000 0.289 415 G HA3 0.427 4.384 3.960 -0.005 0.000 0.289 415 G C -1.796 173.028 174.900 -0.126 0.000 1.295 415 G CA -0.311 44.768 45.100 -0.035 0.000 0.869 415 G HN 1.300 nan 8.290 nan 0.000 0.522 416 S N -1.277 114.430 115.700 0.011 0.000 2.570 416 S HA 0.834 5.301 4.470 -0.005 0.000 0.286 416 S C -1.341 173.136 174.600 -0.205 0.000 1.099 416 S CA -0.746 57.363 58.200 -0.152 0.000 0.913 416 S CB 2.454 65.600 63.200 -0.089 0.000 1.085 416 S HN 1.397 nan 8.310 nan 0.000 0.480 417 F N 1.540 121.177 119.950 -0.521 0.000 2.508 417 F HA 0.734 5.258 4.527 -0.005 0.000 0.325 417 F C -1.783 173.754 175.800 -0.439 0.000 1.090 417 F CA -0.830 56.971 58.000 -0.331 0.000 0.945 417 F CB 1.336 40.177 39.000 -0.265 0.000 1.156 417 F HN 0.674 nan 8.300 nan 0.000 0.463 418 Y N 3.855 123.940 120.300 -0.359 0.000 2.425 418 Y HA 0.508 5.056 4.550 -0.005 0.000 0.344 418 Y C -0.652 175.133 175.900 -0.191 0.000 0.969 418 Y CA -1.086 56.973 58.100 -0.068 0.000 1.052 418 Y CB 2.065 40.553 38.460 0.047 0.000 1.215 418 Y HN 0.459 nan 8.280 nan 0.000 0.451 419 K N 3.752 124.300 120.400 0.245 0.000 2.482 419 K HA 0.681 4.998 4.320 -0.005 0.000 0.251 419 K C -2.117 174.632 176.600 0.249 0.000 0.936 419 K CA -0.500 55.907 56.287 0.200 0.000 0.791 419 K CB 1.324 33.981 32.500 0.261 0.000 1.213 419 K HN 0.757 nan 8.250 nan 0.000 0.428 420 L N 3.486 124.861 121.223 0.253 0.000 2.376 420 L HA 0.468 4.805 4.340 -0.005 0.000 0.275 420 L C -0.922 176.094 176.870 0.244 0.000 0.987 420 L CA -0.693 54.304 54.840 0.261 0.000 0.828 420 L CB 2.280 44.496 42.059 0.262 0.000 1.249 420 L HN 0.691 nan 8.230 nan 0.000 0.409 421 T N 2.522 117.228 114.554 0.252 0.000 2.886 421 T HA 0.472 4.819 4.350 -0.005 0.000 0.292 421 T C -1.136 173.757 174.700 0.322 0.000 1.012 421 T CA -0.411 61.837 62.100 0.248 0.000 0.982 421 T CB 1.933 70.884 68.868 0.138 0.000 1.018 421 T HN 0.257 nan 8.240 nan 0.000 0.451 422 F N 2.962 123.009 119.950 0.162 0.000 2.449 422 F HA 0.716 5.240 4.527 -0.005 0.000 0.342 422 F C -0.782 175.062 175.800 0.073 0.000 1.127 422 F CA -1.148 56.886 58.000 0.055 0.000 0.975 422 F CB 0.830 39.909 39.000 0.130 0.000 1.146 422 F HN 0.642 nan 8.300 nan 0.000 0.444 423 A N 7.594 130.047 122.820 -0.613 0.000 2.545 423 A HA 0.627 4.944 4.320 -0.005 0.000 0.300 423 A C -2.974 174.287 177.584 -0.539 0.000 1.252 423 A CA -1.726 50.081 52.037 -0.383 0.000 0.753 423 A CB 0.348 19.337 19.000 -0.019 0.000 1.144 423 A HN 0.509 nan 8.150 nan 0.000 0.457 424 P HA 0.195 nan 4.420 nan 0.000 0.266 424 P C -0.234 176.965 177.300 -0.168 0.000 1.215 424 P CA 0.930 63.802 63.100 -0.379 0.000 0.763 424 P CB 0.847 32.545 31.700 -0.003 0.000 0.806 425 T N 4.237 118.526 114.554 -0.441 0.000 2.829 425 T HA 0.558 4.905 4.350 -0.005 0.000 0.280 425 T C -0.523 173.989 174.700 -0.313 0.000 0.999 425 T CA -0.197 61.770 62.100 -0.221 0.000 0.983 425 T CB 0.514 69.255 68.868 -0.212 0.000 0.968 425 T HN 0.024 nan 8.240 nan 0.000 0.446 426 F N 2.873 122.895 119.950 0.121 0.000 2.469 426 F HA 0.686 5.210 4.527 -0.005 0.000 0.332 426 F C 0.559 176.389 175.800 0.050 0.000 1.103 426 F CA -0.746 57.342 58.000 0.147 0.000 0.979 426 F CB 1.707 40.824 39.000 0.195 0.000 1.137 426 F HN 0.498 nan 8.300 nan 0.000 0.463 427 K N -0.304 120.216 120.400 0.200 0.000 2.672 427 K HA 0.588 4.905 4.320 -0.005 0.000 0.295 427 K C -0.921 175.723 176.600 0.072 0.000 1.042 427 K CA -0.728 55.613 56.287 0.089 0.000 0.869 427 K CB 1.760 34.264 32.500 0.007 0.000 1.541 427 K HN 0.350 nan 8.250 nan 0.000 0.396 428 V N -2.678 117.257 119.914 0.035 0.000 3.048 428 V HA 0.324 4.441 4.120 -0.005 0.000 0.241 428 V C 1.017 177.117 176.094 0.011 0.000 1.129 428 V CA 1.104 63.421 62.300 0.029 0.000 1.128 428 V CB -0.195 31.642 31.823 0.023 0.000 0.849 428 V HN 0.782 nan 8.190 nan 0.000 0.475 429 G N 0.444 109.243 108.800 -0.002 0.000 2.583 429 G HA2 0.237 4.194 3.960 -0.005 0.000 0.275 429 G HA3 0.237 4.194 3.960 -0.005 0.000 0.275 429 G C 0.063 174.953 174.900 -0.016 0.000 1.342 429 G CA 0.416 45.514 45.100 -0.004 0.000 1.030 429 G HN 0.488 nan 8.290 nan 0.000 0.520 430 S N -0.684 115.011 115.700 -0.010 0.000 2.589 430 S HA 0.008 4.475 4.470 -0.005 0.000 0.306 430 S C 1.792 176.350 174.600 -0.069 0.000 1.221 430 S CA -0.515 57.670 58.200 -0.025 0.000 1.159 430 S CB -0.548 62.653 63.200 0.002 0.000 0.990 430 S HN 0.364 nan 8.310 nan 0.000 0.514 431 I N 4.668 125.179 120.570 -0.098 0.000 2.454 431 I HA -0.101 4.066 4.170 -0.005 0.000 0.254 431 I C 2.390 178.365 176.117 -0.236 0.000 1.156 431 I CA 1.237 62.439 61.300 -0.163 0.000 1.433 431 I CB -0.522 37.375 38.000 -0.173 0.000 1.082 431 I HN 0.764 nan 8.210 nan 0.000 0.432 432 G N -0.368 108.319 108.800 -0.187 0.000 2.650 432 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.214 432 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.214 432 G C 0.377 175.128 174.900 -0.248 0.000 1.136 432 G CA -0.006 44.957 45.100 -0.229 0.000 0.789 432 G HN 0.234 nan 8.290 nan 0.000 0.536 433 D N -0.492 119.821 120.400 -0.145 0.000 2.316 433 D HA 0.252 4.889 4.640 -0.005 0.000 0.245 433 D C 0.555 176.800 176.300 -0.091 0.000 1.171 433 D CA -0.932 53.055 54.000 -0.021 0.000 0.856 433 D CB 0.551 41.404 40.800 0.088 0.000 1.090 433 D HN -0.007 nan 8.370 nan 0.000 0.476 434 F N 2.337 122.258 119.950 -0.048 0.000 2.546 434 F HA 0.018 4.542 4.527 -0.005 0.000 0.298 434 F C 1.286 176.846 175.800 -0.400 0.000 1.120 434 F CA 0.508 58.391 58.000 -0.195 0.000 1.456 434 F CB -0.109 38.791 39.000 -0.167 0.000 1.088 434 F HN 0.400 nan 8.300 nan 0.000 0.572 435 F N -1.122 119.050 119.950 0.371 0.000 2.678 435 F HA 0.167 4.691 4.527 -0.005 0.000 0.305 435 F C 1.155 177.074 175.800 0.197 0.000 1.090 435 F CA -0.587 57.632 58.000 0.365 0.000 1.272 435 F CB -0.839 38.397 39.000 0.394 0.000 1.060 435 F HN -0.300 nan 8.300 nan 0.000 0.576 436 S N 0.827 116.622 115.700 0.158 0.000 2.488 436 S HA 0.235 4.702 4.470 -0.005 0.000 0.278 436 S C 1.269 175.766 174.600 -0.170 0.000 1.259 436 S CA -0.615 57.602 58.200 0.028 0.000 1.061 436 S CB 1.638 64.845 63.200 0.012 0.000 0.910 436 S HN 0.096 nan 8.310 nan 0.000 0.491 437 R N 2.329 122.617 120.500 -0.354 0.000 2.087 437 R HA 0.240 4.577 4.340 -0.005 0.000 0.216 437 R C -2.086 174.003 176.300 -0.353 0.000 1.114 437 R CA -0.636 55.093 56.100 -0.618 0.000 1.002 437 R CB -2.030 27.418 30.300 -1.419 0.000 0.903 437 R HN 0.446 nan 8.270 nan 0.000 0.445 438 P HA -0.051 nan 4.420 nan 0.000 0.250 438 P C -0.869 176.383 177.300 -0.080 0.000 1.161 438 P CA 0.783 63.813 63.100 -0.116 0.000 0.863 438 P CB -0.299 31.363 31.700 -0.063 0.000 0.827 439 E N 3.192 123.347 120.200 -0.076 0.000 2.321 439 E HA 0.551 4.898 4.350 -0.005 0.000 0.278 439 E C -1.394 175.220 176.600 0.022 0.000 0.902 439 E CA -0.931 55.462 56.400 -0.012 0.000 0.758 439 E CB 1.552 31.232 29.700 -0.032 0.000 1.213 439 E HN 0.135 nan 8.360 nan 0.000 0.426 440 I N 3.441 124.069 120.570 0.096 0.000 2.389 440 I HA 0.403 4.570 4.170 -0.005 0.000 0.288 440 I C -0.376 175.843 176.117 0.170 0.000 0.999 440 I CA -1.009 60.344 61.300 0.088 0.000 1.129 440 I CB 1.226 39.277 38.000 0.085 0.000 1.288 440 I HN 0.536 nan 8.210 nan 0.000 0.444 441 R N 5.657 126.197 120.500 0.067 0.000 2.740 441 R HA 0.614 4.951 4.340 -0.005 0.000 0.282 441 R C -1.887 174.358 176.300 -0.092 0.000 0.969 441 R CA -0.582 55.598 56.100 0.134 0.000 0.918 441 R CB 1.681 32.087 30.300 0.177 0.000 1.175 441 R HN 0.210 nan 8.270 nan 0.000 0.464 442 F N 1.921 121.890 119.950 0.032 0.000 2.470 442 F HA 0.608 5.132 4.527 -0.005 0.000 0.329 442 F C -0.231 175.505 175.800 -0.106 0.000 1.072 442 F CA -0.274 57.637 58.000 -0.148 0.000 0.989 442 F CB 1.360 40.368 39.000 0.014 0.000 1.193 442 F HN 0.606 nan 8.300 nan 0.000 0.481 443 Y N -1.987 118.480 120.300 0.278 0.000 2.750 443 Y HA 0.781 5.328 4.550 -0.005 0.000 0.335 443 Y C -1.369 174.701 175.900 0.283 0.000 1.252 443 Y CA -1.878 56.346 58.100 0.206 0.000 1.064 443 Y CB 1.042 39.571 38.460 0.113 0.000 1.321 443 Y HN 0.398 nan 8.280 nan 0.000 0.451 444 T N 1.156 116.023 114.554 0.523 0.000 3.032 444 T HA 0.678 5.025 4.350 -0.005 0.000 0.312 444 T C -1.213 173.670 174.700 0.305 0.000 1.078 444 T CA -0.815 61.480 62.100 0.326 0.000 1.028 444 T CB 1.607 70.727 68.868 0.419 0.000 1.091 444 T HN 0.736 nan 8.240 nan 0.000 0.457 445 S N 2.161 117.968 115.700 0.178 0.000 2.599 445 S HA 0.770 5.237 4.470 -0.005 0.000 0.294 445 S C -1.730 172.897 174.600 0.046 0.000 1.094 445 S CA -1.012 57.278 58.200 0.148 0.000 0.931 445 S CB 1.913 65.174 63.200 0.101 0.000 1.093 445 S HN 0.722 nan 8.310 nan 0.000 0.488 446 W N 3.553 124.679 121.300 -0.289 0.000 2.839 446 W HA 0.690 5.347 4.660 -0.005 0.000 0.334 446 W C -2.406 173.929 176.519 -0.307 0.000 1.064 446 W CA -0.924 56.048 57.345 -0.623 0.000 1.236 446 W CB 1.101 29.979 29.460 -0.970 0.000 1.405 446 W HN 0.562 nan 8.180 nan 0.000 0.478 447 M N 5.295 124.317 119.600 -0.964 0.000 2.457 447 M HA 0.299 4.777 4.480 -0.005 0.000 0.300 447 M C -1.356 174.281 176.300 -1.105 0.000 1.141 447 M CA -0.422 54.406 55.300 -0.787 0.000 0.901 447 M CB 2.736 35.192 32.600 -0.241 0.000 1.687 447 M HN 0.340 nan 8.290 nan 0.000 0.449 448 D N 1.417 121.333 120.400 -0.807 0.000 2.609 448 D HA 0.711 5.349 4.640 -0.005 0.000 0.239 448 D C -2.113 174.035 176.300 -0.254 0.000 1.229 448 D CA 0.165 53.743 54.000 -0.703 0.000 0.808 448 D CB 2.221 42.661 40.800 -0.599 0.000 1.448 448 D HN 0.630 nan 8.370 nan 0.000 0.433 449 W N -0.230 120.887 121.300 -0.305 0.000 3.059 449 W HA 0.556 5.214 4.660 -0.005 0.000 0.329 449 W C -1.349 175.145 176.519 -0.043 0.000 1.246 449 W CA -0.861 56.382 57.345 -0.171 0.000 1.190 449 W CB 0.091 29.475 29.460 -0.126 0.000 1.423 449 W HN 0.152 nan 8.180 nan 0.000 0.571 450 S N 2.072 117.898 115.700 0.210 0.000 2.515 450 S HA -0.024 4.443 4.470 -0.005 0.000 0.285 450 S C 1.391 176.099 174.600 0.181 0.000 1.265 450 S CA 0.159 58.442 58.200 0.138 0.000 1.079 450 S CB 0.646 63.937 63.200 0.151 0.000 0.877 450 S HN 0.577 nan 8.310 nan 0.000 0.493 451 K N 4.358 124.779 120.400 0.034 0.000 2.173 451 K HA -0.241 4.076 4.320 -0.005 0.000 0.207 451 K C 1.751 178.447 176.600 0.160 0.000 1.046 451 K CA 1.652 57.978 56.287 0.064 0.000 0.929 451 K CB -0.130 32.365 32.500 -0.009 0.000 0.720 451 K HN 0.467 nan 8.250 nan 0.000 0.453 452 K N 1.430 121.909 120.400 0.132 0.000 2.160 452 K HA -0.118 4.199 4.320 -0.005 0.000 0.206 452 K C 2.003 178.691 176.600 0.147 0.000 1.047 452 K CA 1.305 57.664 56.287 0.121 0.000 0.930 452 K CB -0.187 32.371 32.500 0.096 0.000 0.720 452 K HN 0.246 nan 8.250 nan 0.000 0.450 453 L N 1.065 122.401 121.223 0.187 0.000 2.189 453 L HA -0.235 4.102 4.340 -0.005 0.000 0.214 453 L C 1.718 178.679 176.870 0.152 0.000 1.097 453 L CA 0.940 55.867 54.840 0.145 0.000 0.764 453 L CB -0.658 41.485 42.059 0.140 0.000 0.900 453 L HN 0.270 nan 8.230 nan 0.000 0.436 454 N N 0.280 119.115 118.700 0.224 0.000 2.364 454 N HA -0.148 4.589 4.740 -0.005 0.000 0.183 454 N C 1.283 176.883 175.510 0.151 0.000 1.022 454 N CA 0.942 54.112 53.050 0.200 0.000 0.883 454 N CB -0.435 38.195 38.487 0.238 0.000 0.965 454 N HN 0.419 nan 8.380 nan 0.000 0.438 455 N N -0.139 118.647 118.700 0.143 0.000 2.398 455 N HA -0.074 4.663 4.740 -0.005 0.000 0.188 455 N C 1.268 176.855 175.510 0.128 0.000 1.122 455 N CA -0.029 53.090 53.050 0.114 0.000 0.866 455 N CB -0.226 38.316 38.487 0.092 0.000 0.970 455 N HN 0.358 nan 8.380 nan 0.000 0.462 456 Y N 1.388 121.703 120.300 0.025 0.000 2.128 456 Y HA -0.056 4.491 4.550 -0.005 0.000 0.284 456 Y C 0.778 176.687 175.900 0.015 0.000 1.154 456 Y CA 1.205 59.316 58.100 0.019 0.000 1.149 456 Y CB 0.047 38.512 38.460 0.008 0.000 0.976 456 Y HN 0.037 nan 8.280 nan 0.000 0.505 457 A N -1.555 121.294 122.820 0.048 0.000 2.594 457 A HA 0.516 4.833 4.320 -0.005 0.000 0.291 457 A C 0.557 178.145 177.584 0.007 0.000 1.105 457 A CA -0.063 51.939 52.037 -0.057 0.000 0.694 457 A CB 0.439 19.407 19.000 -0.053 0.000 1.291 457 A HN 0.260 nan 8.150 nan 0.000 0.410 458 S N -0.750 114.939 115.700 -0.018 0.000 2.502 458 S HA 0.058 4.525 4.470 -0.005 0.000 0.215 458 S C 0.283 174.884 174.600 0.002 0.000 1.009 458 S CA 0.896 59.097 58.200 0.002 0.000 0.908 458 S CB -0.091 63.104 63.200 -0.009 0.000 0.801 458 S HN 0.745 nan 8.310 nan 0.000 0.505 459 D N 0.721 121.112 120.400 -0.015 0.000 2.463 459 D HA 0.300 4.937 4.640 -0.005 0.000 0.224 459 D C -0.280 176.009 176.300 -0.018 0.000 1.174 459 D CA -0.419 53.569 54.000 -0.020 0.000 0.829 459 D CB -0.312 40.465 40.800 -0.038 0.000 0.993 459 D HN 0.087 nan 8.370 nan 0.000 0.497 460 D N -0.048 120.354 120.400 0.004 0.000 2.433 460 D HA 0.499 5.136 4.640 -0.005 0.000 0.255 460 D C 1.127 177.421 176.300 -0.011 0.000 1.226 460 D CA -0.217 53.786 54.000 0.006 0.000 1.015 460 D CB 1.509 42.338 40.800 0.049 0.000 1.091 460 D HN 0.049 nan 8.370 nan 0.000 0.527 461 A N 0.369 123.162 122.820 -0.046 0.000 1.887 461 A HA 0.130 4.447 4.320 -0.005 0.000 0.212 461 A C 1.002 178.638 177.584 0.087 0.000 1.198 461 A CA 0.279 52.275 52.037 -0.069 0.000 0.628 461 A CB -0.457 18.427 19.000 -0.193 0.000 0.847 461 A HN 0.508 nan 8.150 nan 0.000 0.449 462 L N 0.634 121.864 121.223 0.012 0.000 2.485 462 L HA 0.369 4.706 4.340 -0.005 0.000 0.279 462 L C 1.319 178.292 176.870 0.172 0.000 1.124 462 L CA 0.669 55.507 54.840 -0.002 0.000 0.888 462 L CB -0.142 41.696 42.059 -0.368 0.000 1.217 462 L HN 0.647 nan 8.230 nan 0.000 0.464 463 G N 1.694 110.680 108.800 0.310 0.000 2.231 463 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.206 463 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.206 463 G C 0.352 175.369 174.900 0.196 0.000 0.996 463 G CA 0.085 45.336 45.100 0.251 0.000 0.645 463 G HN 0.665 nan 8.290 nan 0.000 0.498 464 S N 0.144 115.961 115.700 0.195 0.000 2.606 464 S HA 0.388 4.855 4.470 -0.005 0.000 0.257 464 S C 0.114 174.814 174.600 0.167 0.000 1.327 464 S CA 0.172 58.456 58.200 0.139 0.000 0.984 464 S CB 1.141 64.396 63.200 0.092 0.000 0.941 464 S HN 0.316 nan 8.310 nan 0.000 0.576 465 D N 0.557 121.029 120.400 0.119 0.000 2.451 465 D HA 0.226 4.863 4.640 -0.005 0.000 0.254 465 D C 1.326 177.721 176.300 0.159 0.000 1.204 465 D CA 1.722 55.794 54.000 0.119 0.000 0.896 465 D CB -0.117 40.732 40.800 0.082 0.000 1.136 465 D HN 1.052 nan 8.370 nan 0.000 0.499 466 G N 3.584 112.491 108.800 0.178 0.000 2.157 466 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.248 466 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.248 466 G C 0.213 175.318 174.900 0.342 0.000 0.979 466 G CA -0.012 45.215 45.100 0.213 0.000 0.650 466 G HN 0.531 nan 8.290 nan 0.000 0.529 467 F N 2.033 122.073 119.950 0.150 0.000 2.541 467 F HA 0.342 4.866 4.527 -0.005 0.000 0.368 467 F C 0.874 176.892 175.800 0.363 0.000 1.530 467 F CA -0.346 57.795 58.000 0.234 0.000 1.102 467 F CB -0.045 39.053 39.000 0.162 0.000 1.382 467 F HN 0.198 nan 8.300 nan 0.000 0.541 468 N N -1.652 117.189 118.700 0.235 0.000 2.360 468 N HA 0.091 4.828 4.740 -0.005 0.000 0.211 468 N C 0.607 176.086 175.510 -0.052 0.000 1.147 468 N CA -0.017 53.166 53.050 0.222 0.000 0.866 468 N CB 0.161 38.747 38.487 0.166 0.000 1.206 468 N HN 0.048 nan 8.380 nan 0.000 0.478 469 S N 0.436 116.045 115.700 -0.151 0.000 2.658 469 S HA 0.233 4.700 4.470 -0.005 0.000 0.249 469 S C 1.519 175.756 174.600 -0.606 0.000 1.363 469 S CA 0.076 58.114 58.200 -0.271 0.000 0.964 469 S CB 0.470 63.574 63.200 -0.160 0.000 0.973 469 S HN 0.458 nan 8.310 nan 0.000 0.588 470 G N 0.275 108.783 108.800 -0.487 0.000 2.733 470 G HA2 0.273 4.230 3.960 -0.005 0.000 0.213 470 G HA3 0.273 4.230 3.960 -0.005 0.000 0.213 470 G C 0.584 174.999 174.900 -0.808 0.000 1.351 470 G CA 0.345 45.076 45.100 -0.615 0.000 0.853 470 G HN 0.881 nan 8.290 nan 0.000 0.590 471 G N -0.009 108.448 108.800 -0.573 0.000 2.406 471 G HA2 0.483 4.440 3.960 -0.005 0.000 0.251 471 G HA3 0.483 4.440 3.960 -0.005 0.000 0.251 471 G C -0.711 173.801 174.900 -0.648 0.000 1.271 471 G CA -0.146 44.338 45.100 -1.027 0.000 0.859 471 G HN 0.239 nan 8.290 nan 0.000 0.540 472 E N 1.339 121.035 120.200 -0.840 0.000 2.241 472 E HA 0.199 4.546 4.350 -0.005 0.000 0.263 472 E C -1.253 175.201 176.600 -0.243 0.000 0.882 472 E CA -0.390 55.816 56.400 -0.324 0.000 0.769 472 E CB 1.843 31.366 29.700 -0.296 0.000 1.185 472 E HN 0.545 nan 8.360 nan 0.000 0.415 473 W N 1.645 123.015 121.300 0.117 0.000 2.496 473 W HA 0.425 5.082 4.660 -0.005 0.000 0.327 473 W C 0.383 176.910 176.519 0.013 0.000 1.086 473 W CA -0.307 57.093 57.345 0.092 0.000 1.222 473 W CB 1.513 31.071 29.460 0.164 0.000 1.304 473 W HN 0.316 nan 8.180 nan 0.000 0.547 474 S N 1.462 117.182 115.700 0.034 0.000 2.564 474 S HA 0.839 5.306 4.470 -0.005 0.000 0.274 474 S C -1.329 173.094 174.600 -0.296 0.000 1.124 474 S CA -0.948 57.273 58.200 0.036 0.000 0.869 474 S CB 1.639 64.951 63.200 0.187 0.000 1.105 474 S HN 0.253 nan 8.310 nan 0.000 0.472 475 F N -0.303 119.872 119.950 0.376 0.000 2.613 475 F HA 0.952 5.476 4.527 -0.005 0.000 0.314 475 F C 0.739 176.670 175.800 0.219 0.000 1.075 475 F CA -0.145 58.044 58.000 0.315 0.000 0.945 475 F CB 2.346 41.480 39.000 0.223 0.000 1.310 475 F HN 1.182 nan 8.300 nan 0.000 0.467 476 G N -0.166 108.691 108.800 0.094 0.000 2.320 476 G HA2 0.535 4.492 3.960 -0.005 0.000 0.296 476 G HA3 0.535 4.492 3.960 -0.005 0.000 0.296 476 G C -2.495 171.920 174.900 -0.809 0.000 1.306 476 G CA -0.709 44.263 45.100 -0.213 0.000 0.836 476 G HN 0.688 nan 8.290 nan 0.000 0.517 477 V N -0.141 119.440 119.914 -0.554 0.000 2.925 477 V HA 0.881 4.998 4.120 -0.005 0.000 0.311 477 V C -0.343 175.601 176.094 -0.250 0.000 1.104 477 V CA -0.597 61.330 62.300 -0.622 0.000 0.954 477 V CB 1.434 32.894 31.823 -0.605 0.000 1.022 477 V HN 1.391 nan 8.190 nan 0.000 0.427 478 Q N 3.216 122.923 119.800 -0.155 0.000 2.578 478 Q HA 0.804 5.141 4.340 -0.005 0.000 0.284 478 Q C -1.527 174.463 176.000 -0.016 0.000 0.960 478 Q CA -1.061 54.748 55.803 0.009 0.000 0.809 478 Q CB 2.481 31.336 28.738 0.196 0.000 1.462 478 Q HN 0.870 nan 8.270 nan 0.000 0.392 479 M N -0.196 119.399 119.600 -0.008 0.000 2.662 479 M HA 0.742 5.220 4.480 -0.005 0.000 0.310 479 M C -1.244 175.049 176.300 -0.012 0.000 1.204 479 M CA -0.342 54.948 55.300 -0.017 0.000 0.891 479 M CB 2.266 34.845 32.600 -0.035 0.000 1.732 479 M HN 0.746 nan 8.290 nan 0.000 0.467 480 E N 0.494 120.668 120.200 -0.043 0.000 2.335 480 E HA 0.723 5.070 4.350 -0.005 0.000 0.280 480 E C -1.796 174.697 176.600 -0.178 0.000 0.918 480 E CA -0.429 55.915 56.400 -0.093 0.000 0.765 480 E CB 1.855 31.561 29.700 0.010 0.000 1.218 480 E HN 1.059 nan 8.360 nan 0.000 0.425 481 T N -0.119 114.301 114.554 -0.224 0.000 2.792 481 T HA 0.782 5.129 4.350 -0.005 0.000 0.303 481 T C -1.578 173.120 174.700 -0.004 0.000 1.310 481 T CA -0.931 61.048 62.100 -0.201 0.000 1.007 481 T CB 0.874 69.742 68.868 -0.001 0.000 1.335 481 T HN 0.604 nan 8.240 nan 0.000 0.504 482 W N 0.461 121.816 121.300 0.091 0.000 3.419 482 W HA 0.772 5.429 4.660 -0.005 0.000 0.298 482 W C -2.168 174.402 176.519 0.084 0.000 1.260 482 W CA -2.034 55.294 57.345 -0.028 0.000 1.199 482 W CB 0.064 29.578 29.460 0.090 0.000 1.349 482 W HN 0.939 nan 8.180 nan 0.000 0.557 483 F N 0.000 120.119 119.950 0.281 0.000 2.286 483 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 483 F CA 0.000 58.110 58.000 0.183 0.000 1.383 483 F CB 0.000 39.039 39.000 0.065 0.000 1.145 483 F HN 0.000 nan 8.300 nan 0.000 0.574