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 1ol2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.394 32.600 -0.343 0.000 1.302 2 E N 1.278 121.471 120.200 -0.011 0.000 2.085 2 E HA -0.066 4.283 4.350 -0.000 0.000 0.194 2 E C 1.102 177.648 176.600 -0.090 0.000 0.994 2 E CA 1.396 57.770 56.400 -0.043 0.000 0.801 2 E CB -0.068 29.607 29.700 -0.042 0.000 0.743 2 E HN 0.390 nan 8.360 nan 0.000 0.453 3 N N -0.124 118.478 118.700 -0.163 0.000 2.313 3 N HA 0.084 4.824 4.740 -0.000 0.000 0.207 3 N C -0.929 174.209 175.510 -0.619 0.000 1.141 3 N CA 0.243 53.078 53.050 -0.360 0.000 0.830 3 N CB 0.282 38.509 38.487 -0.433 0.000 1.008 3 N HN 0.044 nan 8.380 nan 0.000 0.481 4 F N 0.504 120.393 119.950 -0.101 0.000 2.467 4 F HA 0.314 4.841 4.527 0.000 0.000 0.336 4 F C 0.567 176.307 175.800 -0.099 0.000 1.123 4 F CA -1.082 56.858 58.000 -0.101 0.000 0.964 4 F CB 1.623 40.545 39.000 -0.129 0.000 1.136 4 F HN -0.252 nan 8.300 nan 0.000 0.447 5 Q N 3.339 123.163 119.800 0.040 0.000 2.267 5 Q HA 0.332 4.672 4.340 -0.000 0.000 0.255 5 Q C -0.865 175.154 176.000 0.032 0.000 0.923 5 Q CA -0.390 55.422 55.803 0.015 0.000 0.925 5 Q CB 0.977 29.709 28.738 -0.011 0.000 1.195 5 Q HN 0.471 nan 8.270 nan 0.000 0.417 6 K N 2.217 122.609 120.400 -0.012 0.000 2.218 6 K HA 0.243 4.562 4.320 -0.000 0.000 0.276 6 K C -0.117 176.500 176.600 0.028 0.000 1.022 6 K CA -0.383 55.892 56.287 -0.020 0.000 0.946 6 K CB 1.277 33.674 32.500 -0.171 0.000 1.000 6 K HN 0.468 nan 8.250 nan 0.000 0.468 7 V N 1.440 121.398 119.914 0.074 0.000 2.840 7 V HA 0.021 4.141 4.120 -0.000 0.000 0.234 7 V C 0.101 176.256 176.094 0.102 0.000 1.159 7 V CA 0.697 63.033 62.300 0.060 0.000 1.194 7 V CB 0.125 31.961 31.823 0.021 0.000 0.971 7 V HN 0.973 nan 8.190 nan 0.000 0.494 8 E N 0.172 120.472 120.200 0.165 0.000 2.409 8 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 8 E C -1.081 175.654 176.600 0.225 0.000 1.079 8 E CA -0.908 55.605 56.400 0.189 0.000 0.840 8 E CB 1.710 31.474 29.700 0.107 0.000 1.309 8 E HN 0.158 nan 8.360 nan 0.000 0.447 9 K N 1.824 122.275 120.400 0.086 0.000 2.270 9 K HA 0.345 4.665 4.320 -0.000 0.000 0.276 9 K C 0.383 176.961 176.600 -0.037 0.000 1.023 9 K CA -0.307 55.885 56.287 -0.159 0.000 0.955 9 K CB 0.612 32.894 32.500 -0.364 0.000 0.975 9 K HN 0.644 nan 8.250 nan 0.000 0.471 10 I N 0.372 120.923 120.570 -0.032 0.000 3.426 10 I HA 0.491 4.660 4.170 -0.000 0.000 0.329 10 I C 0.075 176.181 176.117 -0.019 0.000 1.553 10 I CA -0.415 60.902 61.300 0.029 0.000 1.019 10 I CB 0.366 38.447 38.000 0.137 0.000 1.376 10 I HN 0.850 nan 8.210 nan 0.000 0.525 11 G N 1.790 110.550 108.800 -0.066 0.000 2.381 11 G HA2 0.058 4.017 3.960 -0.000 0.000 0.672 11 G HA3 0.058 4.017 3.960 -0.000 0.000 0.672 11 G C -1.349 173.494 174.900 -0.095 0.000 1.324 11 G CA -0.224 44.832 45.100 -0.073 0.000 0.975 11 G HN 0.686 nan 8.290 nan 0.000 0.593 12 E N -0.973 119.174 120.200 -0.088 0.000 2.459 12 E HA 0.846 5.196 4.350 -0.000 0.000 0.275 12 E C 0.323 176.862 176.600 -0.101 0.000 0.987 12 E CA -0.539 55.809 56.400 -0.087 0.000 0.828 12 E CB 1.698 31.353 29.700 -0.076 0.000 1.428 12 E HN 1.927 nan 8.360 nan 0.000 0.457 13 G N 0.125 108.855 108.800 -0.116 0.000 2.899 13 G HA2 0.279 4.239 3.960 -0.000 0.000 0.137 13 G HA3 0.279 4.239 3.960 -0.000 0.000 0.137 13 G C -0.799 173.992 174.900 -0.181 0.000 1.198 13 G CA -0.027 44.978 45.100 -0.159 0.000 1.126 13 G HN 0.593 nan 8.290 nan 0.000 0.589 14 T N 0.491 114.865 114.554 -0.300 0.000 2.934 14 T HA 0.278 4.628 4.350 -0.000 0.000 0.306 14 T C 0.632 175.003 174.700 -0.549 0.000 1.042 14 T CA 1.261 63.100 62.100 -0.434 0.000 1.145 14 T CB 0.296 68.790 68.868 -0.623 0.000 0.982 14 T HN 1.218 nan 8.240 nan 0.000 0.544 15 Y N 0.076 120.384 120.300 0.014 0.000 2.760 15 Y HA -0.253 4.296 4.550 -0.001 0.000 0.484 15 Y C 1.277 177.185 175.900 0.013 0.000 1.172 15 Y CA 1.815 59.926 58.100 0.019 0.000 2.808 15 Y CB -2.196 36.286 38.460 0.038 0.000 0.948 15 Y HN 1.857 nan 8.280 nan 0.000 0.551 16 G N -0.916 107.965 108.800 0.135 0.000 2.526 16 G HA2 0.263 4.223 3.960 -0.000 0.000 0.250 16 G HA3 0.263 4.223 3.960 -0.000 0.000 0.250 16 G C -0.038 174.894 174.900 0.053 0.000 1.289 16 G CA 0.979 46.109 45.100 0.050 0.000 0.947 16 G HN 1.768 nan 8.290 nan 0.000 0.517 17 V N -3.642 116.254 119.914 -0.028 0.000 5.411 17 V HA -0.148 3.972 4.120 -0.000 0.000 0.192 17 V C 1.105 177.113 176.094 -0.143 0.000 0.723 17 V CA 0.781 62.966 62.300 -0.192 0.000 0.577 17 V CB -2.167 29.643 31.823 -0.022 0.000 0.223 17 V HN 1.974 nan 8.190 nan 0.000 0.455 18 V N 3.420 123.291 119.914 -0.072 0.000 2.452 18 V HA 0.142 4.262 4.120 -0.000 0.000 0.286 18 V C 0.408 176.489 176.094 -0.023 0.000 0.995 18 V CA 0.598 62.923 62.300 0.042 0.000 1.116 18 V CB -0.630 31.200 31.823 0.011 0.000 0.954 18 V HN 0.633 nan 8.190 nan 0.000 0.473 19 Y N 3.568 123.945 120.300 0.129 0.000 2.387 19 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 19 Y C 0.488 176.470 175.900 0.136 0.000 1.133 19 Y CA -0.989 57.181 58.100 0.118 0.000 1.152 19 Y CB 1.115 39.639 38.460 0.106 0.000 1.215 19 Y HN 0.472 nan 8.280 nan 0.000 0.466 20 K N 1.929 122.496 120.400 0.278 0.000 2.412 20 K HA 0.587 4.907 4.320 -0.000 0.000 0.281 20 K C -0.945 175.733 176.600 0.130 0.000 1.027 20 K CA 0.080 56.460 56.287 0.155 0.000 0.989 20 K CB 0.154 32.668 32.500 0.023 0.000 0.935 20 K HN 0.792 nan 8.250 nan 0.000 0.475 21 A N 4.221 127.095 122.820 0.090 0.000 2.556 21 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 21 A C -1.448 176.203 177.584 0.112 0.000 1.091 21 A CA -1.112 50.988 52.037 0.105 0.000 0.704 21 A CB 1.198 20.278 19.000 0.134 0.000 1.300 21 A HN 0.901 nan 8.150 nan 0.000 0.406 22 R N 1.573 122.138 120.500 0.108 0.000 2.534 22 R HA 0.474 4.814 4.340 -0.000 0.000 0.301 22 R C -0.975 175.344 176.300 0.033 0.000 0.961 22 R CA -0.772 55.365 56.100 0.061 0.000 0.871 22 R CB 1.254 31.545 30.300 -0.016 0.000 1.170 22 R HN 0.562 nan 8.270 nan 0.000 0.446 23 N N 2.983 121.661 118.700 -0.036 0.000 2.438 23 N HA -0.020 4.720 4.740 -0.000 0.000 0.267 23 N C 0.200 175.569 175.510 -0.236 0.000 1.222 23 N CA 0.153 52.996 53.050 -0.346 0.000 0.930 23 N CB 1.000 39.331 38.487 -0.261 0.000 1.083 23 N HN 0.651 nan 8.380 nan 0.000 0.476 24 K N 3.377 123.617 120.400 -0.267 0.000 2.283 24 K HA -0.061 4.258 4.320 -0.000 0.000 0.202 24 K C 1.380 177.893 176.600 -0.144 0.000 1.048 24 K CA 0.914 57.102 56.287 -0.165 0.000 0.948 24 K CB 0.302 32.712 32.500 -0.150 0.000 0.742 24 K HN 0.544 nan 8.250 nan 0.000 0.458 25 L N 0.236 121.352 121.223 -0.178 0.000 2.168 25 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 25 L C 2.507 179.318 176.870 -0.097 0.000 1.078 25 L CA 1.246 56.009 54.840 -0.129 0.000 0.780 25 L CB -0.453 41.525 42.059 -0.136 0.000 0.939 25 L HN 0.218 nan 8.230 nan 0.000 0.451 26 T N -4.419 110.073 114.554 -0.103 0.000 3.015 26 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 26 T C 1.528 176.197 174.700 -0.051 0.000 1.057 26 T CA 0.585 62.646 62.100 -0.065 0.000 1.066 26 T CB 0.764 69.600 68.868 -0.052 0.000 0.959 26 T HN 0.405 nan 8.240 nan 0.000 0.488 27 G N 1.341 110.102 108.800 -0.064 0.000 2.176 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 27 G C -0.124 174.761 174.900 -0.026 0.000 0.979 27 G CA 0.227 45.300 45.100 -0.046 0.000 0.641 27 G HN 0.816 nan 8.290 nan 0.000 0.530 28 E N 0.261 120.456 120.200 -0.009 0.000 2.413 28 E HA 0.372 4.721 4.350 -0.000 0.000 0.263 28 E C 0.047 176.670 176.600 0.039 0.000 1.015 28 E CA -0.174 56.242 56.400 0.027 0.000 0.916 28 E CB 0.674 30.409 29.700 0.059 0.000 0.947 28 E HN 0.147 nan 8.360 nan 0.000 0.440 29 V N 5.788 125.718 119.914 0.027 0.000 2.394 29 V HA 0.283 4.402 4.120 -0.000 0.000 0.282 29 V C 0.232 176.373 176.094 0.079 0.000 1.031 29 V CA -0.413 61.878 62.300 -0.016 0.000 0.881 29 V CB 1.020 32.731 31.823 -0.187 0.000 0.982 29 V HN 0.550 nan 8.190 nan 0.000 0.451 30 V N 2.414 122.404 119.914 0.126 0.000 3.181 30 V HA 1.059 5.179 4.120 -0.000 0.000 0.314 30 V C -0.040 176.216 176.094 0.270 0.000 1.173 30 V CA -0.926 61.511 62.300 0.229 0.000 1.052 30 V CB 1.986 33.925 31.823 0.194 0.000 1.123 30 V HN 0.972 nan 8.190 nan 0.000 0.454 31 A N 1.034 124.062 122.820 0.347 0.000 2.324 31 A HA 0.852 5.172 4.320 -0.000 0.000 0.330 31 A C -0.663 177.103 177.584 0.303 0.000 1.165 31 A CA -0.723 51.520 52.037 0.343 0.000 0.813 31 A CB 1.200 20.408 19.000 0.347 0.000 1.197 31 A HN 0.976 nan 8.150 nan 0.000 0.484 32 L N 2.462 123.853 121.223 0.281 0.000 2.445 32 L HA 0.284 4.624 4.340 -0.000 0.000 0.252 32 L C 0.194 177.274 176.870 0.349 0.000 1.105 32 L CA -0.304 54.684 54.840 0.246 0.000 0.943 32 L CB 0.909 43.079 42.059 0.186 0.000 1.277 32 L HN 0.810 nan 8.230 nan 0.000 0.465 33 K N 4.108 124.748 120.400 0.400 0.000 2.315 33 K HA 0.009 4.328 4.320 -0.000 0.000 0.281 33 K C 0.086 176.853 176.600 0.278 0.000 1.086 33 K CA 0.175 56.698 56.287 0.394 0.000 1.042 33 K CB 0.273 33.139 32.500 0.610 0.000 0.949 33 K HN 0.309 nan 8.250 nan 0.000 0.450 34 K N 6.402 126.938 120.400 0.227 0.000 2.213 34 K HA 0.223 4.543 4.320 -0.000 0.000 0.270 34 K C -0.751 175.824 176.600 -0.042 0.000 1.002 34 K CA -0.510 55.770 56.287 -0.011 0.000 0.868 34 K CB 0.733 33.237 32.500 0.007 0.000 1.093 34 K HN 0.501 nan 8.250 nan 0.000 0.454 35 I N 5.842 126.304 120.570 -0.181 0.000 2.330 35 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 35 I C 1.260 177.304 176.117 -0.122 0.000 1.001 35 I CA -0.951 60.277 61.300 -0.119 0.000 1.193 35 I CB 1.484 39.337 38.000 -0.243 0.000 1.345 35 I HN 0.654 nan 8.210 nan 0.000 0.461 36 R N 4.938 125.415 120.500 -0.039 0.000 2.103 36 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 36 R C 0.437 176.715 176.300 -0.037 0.000 1.132 36 R CA 0.917 57.000 56.100 -0.028 0.000 0.925 36 R CB -0.612 29.697 30.300 0.016 0.000 0.842 36 R HN 0.755 nan 8.270 nan 0.000 0.430 37 L N 1.776 122.988 121.223 -0.019 0.000 2.492 37 L HA -0.121 4.219 4.340 -0.000 0.000 0.668 37 L C -1.910 174.955 176.870 -0.008 0.000 1.022 37 L CA -0.523 54.307 54.840 -0.017 0.000 1.371 37 L CB -2.149 39.890 42.059 -0.033 0.000 2.041 37 L HN 0.236 nan 8.230 nan 0.000 0.953 38 D N 5.102 125.504 120.400 0.003 0.000 2.368 38 D HA 0.232 4.872 4.640 -0.000 0.000 0.268 38 D C 1.682 177.982 176.300 0.001 0.000 1.298 38 D CA 0.680 54.684 54.000 0.005 0.000 0.938 38 D CB 0.703 41.510 40.800 0.012 0.000 1.101 38 D HN 0.743 nan 8.370 nan 0.000 0.509 39 T N 0.592 115.144 114.554 -0.003 0.000 2.962 39 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 39 T C 1.407 176.105 174.700 -0.004 0.000 1.088 39 T CA 1.217 63.313 62.100 -0.008 0.000 1.127 39 T CB 0.054 68.916 68.868 -0.010 0.000 0.883 39 T HN 0.577 nan 8.240 nan 0.000 0.493 40 E N 1.124 121.324 120.200 0.000 0.000 2.414 40 E HA 0.023 4.373 4.350 -0.000 0.000 0.208 40 E C 2.027 178.630 176.600 0.005 0.000 0.820 40 E CA 0.611 57.012 56.400 0.002 0.000 1.143 40 E CB -0.281 29.420 29.700 0.002 0.000 1.150 40 E HN 0.443 nan 8.360 nan 0.000 0.540 41 T N -1.490 113.069 114.554 0.007 0.000 2.818 41 T HA 0.083 4.433 4.350 -0.000 0.000 0.246 41 T C 1.717 176.424 174.700 0.012 0.000 1.036 41 T CA 1.160 63.266 62.100 0.010 0.000 1.160 41 T CB -0.162 68.713 68.868 0.011 0.000 0.869 41 T HN 0.055 nan 8.240 nan 0.000 0.419 42 E N 0.265 120.474 120.200 0.015 0.000 2.508 42 E HA 0.449 4.799 4.350 -0.000 0.000 0.217 42 E C 0.887 177.499 176.600 0.020 0.000 0.896 42 E CA 0.749 57.161 56.400 0.019 0.000 1.118 42 E CB 1.047 30.762 29.700 0.024 0.000 1.133 42 E HN 0.874 nan 8.360 nan 0.000 0.526 43 G N -0.004 108.806 108.800 0.016 0.000 2.568 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.222 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.222 43 G C -0.539 174.373 174.900 0.020 0.000 1.321 43 G CA -0.441 44.669 45.100 0.017 0.000 0.893 43 G HN 0.159 nan 8.290 nan 0.000 0.569 44 V N 4.014 123.943 119.914 0.025 0.000 2.479 44 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 44 V C -0.636 175.471 176.094 0.021 0.000 1.031 44 V CA -0.014 62.296 62.300 0.016 0.000 1.038 44 V CB 0.735 32.569 31.823 0.019 0.000 0.981 44 V HN 0.758 nan 8.190 nan 0.000 0.478 45 P HA 0.168 nan 4.420 nan 0.000 0.274 45 P C 0.798 178.148 177.300 0.083 0.000 1.246 45 P CA -0.309 62.831 63.100 0.067 0.000 0.795 45 P CB 1.008 32.773 31.700 0.108 0.000 1.006 46 S N -0.334 115.425 115.700 0.099 0.000 2.406 46 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 46 S C 1.712 176.392 174.600 0.134 0.000 1.020 46 S CA 1.573 59.830 58.200 0.096 0.000 0.965 46 S CB -1.796 61.457 63.200 0.089 0.000 0.798 46 S HN 0.663 nan 8.310 nan 0.000 0.488 47 T N 0.405 115.072 114.554 0.189 0.000 2.821 47 T HA 0.173 4.523 4.350 -0.000 0.000 0.267 47 T C 2.035 176.964 174.700 0.382 0.000 1.046 47 T CA 1.002 63.263 62.100 0.268 0.000 1.139 47 T CB -0.880 68.159 68.868 0.285 0.000 0.871 47 T HN 0.534 nan 8.240 nan 0.000 0.454 48 A N 1.833 124.822 122.820 0.282 0.000 1.933 48 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 48 A C 2.428 180.020 177.584 0.014 0.000 1.175 48 A CA 1.207 53.218 52.037 -0.043 0.000 0.628 48 A CB -0.700 18.086 19.000 -0.356 0.000 0.814 48 A HN 0.493 nan 8.150 nan 0.000 0.444 49 I N -0.637 119.955 120.570 0.035 0.000 2.226 49 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 49 I C 2.639 178.788 176.117 0.054 0.000 1.100 49 I CA 1.528 62.842 61.300 0.023 0.000 1.374 49 I CB -1.101 36.919 38.000 0.033 0.000 1.057 49 I HN 0.339 nan 8.210 nan 0.000 0.413 50 R N 0.625 121.183 120.500 0.097 0.000 2.061 50 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 50 R C 2.294 178.677 176.300 0.138 0.000 1.140 50 R CA 1.585 57.754 56.100 0.115 0.000 0.940 50 R CB -0.388 29.991 30.300 0.132 0.000 0.839 50 R HN 0.333 nan 8.270 nan 0.000 0.429 51 E N 0.556 120.873 120.200 0.195 0.000 2.070 51 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 51 E C 1.842 178.520 176.600 0.129 0.000 1.004 51 E CA 1.532 58.075 56.400 0.239 0.000 0.805 51 E CB -0.048 29.878 29.700 0.377 0.000 0.744 51 E HN 0.299 nan 8.360 nan 0.000 0.451 52 I N 0.590 121.202 120.570 0.069 0.000 2.233 52 I HA -0.239 3.930 4.170 -0.000 0.000 0.243 52 I C 2.700 178.803 176.117 -0.023 0.000 1.093 52 I CA 1.180 62.473 61.300 -0.012 0.000 1.380 52 I CB -0.295 37.661 38.000 -0.073 0.000 1.067 52 I HN 0.208 nan 8.210 nan 0.000 0.413 53 S N 1.346 117.044 115.700 -0.004 0.000 2.368 53 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 53 S C 1.983 176.583 174.600 -0.001 0.000 1.029 53 S CA 0.917 59.114 58.200 -0.005 0.000 0.988 53 S CB -0.800 62.405 63.200 0.009 0.000 0.838 53 S HN 0.385 nan 8.310 nan 0.000 0.462 54 L N 0.039 121.270 121.223 0.014 0.000 2.072 54 L HA 0.043 4.382 4.340 -0.000 0.000 0.205 54 L C 2.522 179.332 176.870 -0.101 0.000 1.079 54 L CA 0.575 55.414 54.840 -0.002 0.000 0.752 54 L CB -0.663 41.440 42.059 0.073 0.000 0.906 54 L HN 0.284 nan 8.230 nan 0.000 0.436 55 L N 0.228 121.353 121.223 -0.163 0.000 2.131 55 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 55 L C 2.532 179.340 176.870 -0.104 0.000 1.092 55 L CA 1.540 56.252 54.840 -0.213 0.000 0.759 55 L CB -1.012 40.962 42.059 -0.142 0.000 0.903 55 L HN 0.199 nan 8.230 nan 0.000 0.435 56 K N -0.155 120.205 120.400 -0.066 0.000 2.063 56 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 56 K C 1.771 178.364 176.600 -0.011 0.000 1.048 56 K CA 1.527 57.788 56.287 -0.043 0.000 0.928 56 K CB 0.065 32.543 32.500 -0.037 0.000 0.713 56 K HN 0.491 nan 8.250 nan 0.000 0.442 57 E N 0.153 120.355 120.200 0.004 0.000 2.358 57 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 57 E C 0.167 176.827 176.600 0.099 0.000 1.010 57 E CA 0.254 56.687 56.400 0.055 0.000 0.856 57 E CB 0.145 29.880 29.700 0.058 0.000 0.795 57 E HN 0.202 nan 8.360 nan 0.000 0.504 58 L N 2.441 123.692 121.223 0.047 0.000 2.353 58 L HA 0.221 4.560 4.340 -0.000 0.000 0.269 58 L C 0.015 176.916 176.870 0.052 0.000 1.085 58 L CA -0.290 54.616 54.840 0.110 0.000 0.938 58 L CB 0.158 42.199 42.059 -0.031 0.000 1.312 58 L HN -0.016 nan 8.230 nan 0.000 0.429 59 N N 2.706 121.453 118.700 0.078 0.000 2.546 59 N HA 0.222 4.962 4.740 -0.000 0.000 0.238 59 N C -1.307 174.012 175.510 -0.318 0.000 0.984 59 N CA -0.375 52.630 53.050 -0.076 0.000 0.935 59 N CB 0.630 39.109 38.487 -0.012 0.000 1.122 59 N HN 0.548 nan 8.380 nan 0.000 0.510 60 H N 2.225 121.016 119.070 -0.464 0.000 2.996 60 H HA 0.334 4.890 4.556 -0.000 0.000 0.368 60 H C -2.074 173.056 175.328 -0.331 0.000 1.185 60 H CA -1.198 54.479 56.048 -0.619 0.000 1.160 60 H CB 2.263 31.475 29.762 -0.916 0.000 1.820 60 H HN 0.272 nan 8.280 nan 0.000 0.547 61 P HA -0.028 nan 4.420 nan 0.000 0.222 61 P C -0.324 176.913 177.300 -0.105 0.000 1.147 61 P CA 1.254 64.188 63.100 -0.277 0.000 0.790 61 P CB 0.247 31.735 31.700 -0.354 0.000 0.780 62 N N -1.243 117.483 118.700 0.043 0.000 2.275 62 N HA 0.230 4.969 4.740 -0.000 0.000 0.236 62 N C -0.301 175.221 175.510 0.021 0.000 1.154 62 N CA -0.057 53.019 53.050 0.042 0.000 0.866 62 N CB 0.388 38.910 38.487 0.058 0.000 1.093 62 N HN 0.102 nan 8.380 nan 0.000 0.515 63 I N 0.901 121.483 120.570 0.020 0.000 2.582 63 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 63 I C 0.007 176.139 176.117 0.024 0.000 1.066 63 I CA -1.506 59.816 61.300 0.036 0.000 1.053 63 I CB 2.078 40.081 38.000 0.005 0.000 1.241 63 I HN -0.200 nan 8.210 nan 0.000 0.421 64 V N 2.504 122.459 119.914 0.070 0.000 2.599 64 V HA 0.175 4.295 4.120 -0.000 0.000 0.300 64 V C 0.313 176.485 176.094 0.130 0.000 1.034 64 V CA -0.406 61.953 62.300 0.098 0.000 1.115 64 V CB -0.067 31.830 31.823 0.124 0.000 0.934 64 V HN 0.697 nan 8.190 nan 0.000 0.485 65 K N 3.465 123.937 120.400 0.119 0.000 2.339 65 K HA 0.395 4.715 4.320 -0.000 0.000 0.286 65 K C -0.499 176.168 176.600 0.112 0.000 1.050 65 K CA -0.635 55.697 56.287 0.074 0.000 0.956 65 K CB 1.155 33.680 32.500 0.041 0.000 0.990 65 K HN 0.715 nan 8.250 nan 0.000 0.475 66 L N 5.790 127.004 121.223 -0.015 0.000 2.315 66 L HA 0.101 4.441 4.340 -0.000 0.000 0.283 66 L C 0.365 177.143 176.870 -0.154 0.000 1.089 66 L CA 0.521 55.218 54.840 -0.238 0.000 0.833 66 L CB 0.379 42.279 42.059 -0.266 0.000 1.170 66 L HN 0.742 nan 8.230 nan 0.000 0.442 67 L N 2.837 123.968 121.223 -0.152 0.000 2.253 67 L HA 0.292 4.632 4.340 -0.000 0.000 0.205 67 L C 0.113 176.941 176.870 -0.069 0.000 1.078 67 L CA 0.397 55.199 54.840 -0.065 0.000 0.805 67 L CB 0.015 42.069 42.059 -0.008 0.000 0.963 67 L HN 0.638 nan 8.230 nan 0.000 0.459 68 D N -1.854 118.473 120.400 -0.121 0.000 2.609 68 D HA 0.407 5.047 4.640 -0.000 0.000 0.239 68 D C -1.399 174.816 176.300 -0.143 0.000 1.229 68 D CA -0.234 53.711 54.000 -0.092 0.000 0.808 68 D CB 2.728 43.514 40.800 -0.024 0.000 1.448 68 D HN -0.341 nan 8.370 nan 0.000 0.433 69 V N 2.551 122.402 119.914 -0.104 0.000 2.604 69 V HA 0.558 4.677 4.120 -0.000 0.000 0.305 69 V C -0.068 176.010 176.094 -0.027 0.000 1.043 69 V CA -0.658 61.580 62.300 -0.103 0.000 0.888 69 V CB 1.679 33.415 31.823 -0.145 0.000 0.995 69 V HN 0.442 nan 8.190 nan 0.000 0.429 70 I N 4.078 124.665 120.570 0.028 0.000 2.382 70 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 70 I C -0.861 175.382 176.117 0.211 0.000 1.007 70 I CA -0.508 60.857 61.300 0.109 0.000 1.142 70 I CB 1.222 39.279 38.000 0.094 0.000 1.289 70 I HN 0.583 nan 8.210 nan 0.000 0.453 71 H N 5.157 124.255 119.070 0.047 0.000 2.697 71 H HA 0.345 4.901 4.556 -0.000 0.000 0.270 71 H C -0.036 175.315 175.328 0.038 0.000 1.188 71 H CA -0.584 55.481 56.048 0.029 0.000 1.322 71 H CB 0.656 30.420 29.762 0.004 0.000 1.405 71 H HN 0.694 nan 8.280 nan 0.000 0.502 72 T N -0.468 114.123 114.554 0.062 0.000 2.884 72 T HA 0.175 4.525 4.350 -0.000 0.000 0.277 72 T C 1.443 176.084 174.700 -0.097 0.000 0.976 72 T CA -0.710 61.389 62.100 -0.002 0.000 0.956 72 T CB 1.352 70.264 68.868 0.073 0.000 1.113 72 T HN 0.475 nan 8.240 nan 0.000 0.554 73 E N 1.280 121.442 120.200 -0.062 0.000 2.048 73 E HA -0.211 4.138 4.350 -0.000 0.000 0.202 73 E C 1.119 177.674 176.600 -0.075 0.000 1.021 73 E CA 1.969 58.325 56.400 -0.073 0.000 0.825 73 E CB -0.205 29.473 29.700 -0.037 0.000 0.756 73 E HN 0.833 nan 8.360 nan 0.000 0.454 74 N N -0.413 118.262 118.700 -0.040 0.000 2.365 74 N HA 0.166 4.906 4.740 -0.000 0.000 0.257 74 N C -0.552 174.932 175.510 -0.044 0.000 1.287 74 N CA -0.079 52.948 53.050 -0.039 0.000 0.882 74 N CB 1.303 39.777 38.487 -0.022 0.000 1.250 74 N HN -0.106 nan 8.380 nan 0.000 0.507 75 K N 0.802 121.176 120.400 -0.044 0.000 2.532 75 K HA 0.445 4.765 4.320 -0.000 0.000 0.265 75 K C -1.848 174.718 176.600 -0.056 0.000 0.948 75 K CA -0.636 55.582 56.287 -0.114 0.000 0.842 75 K CB 2.931 35.324 32.500 -0.180 0.000 1.392 75 K HN -0.046 nan 8.250 nan 0.000 0.436 76 L N 3.775 124.913 121.223 -0.141 0.000 2.406 76 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 76 L C -1.747 175.039 176.870 -0.140 0.000 0.982 76 L CA -0.554 54.289 54.840 0.006 0.000 0.843 76 L CB 0.740 42.814 42.059 0.026 0.000 1.225 76 L HN 0.697 nan 8.230 nan 0.000 0.412 77 Y N 4.584 124.872 120.300 -0.020 0.000 2.330 77 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 77 Y C 0.224 176.056 175.900 -0.113 0.000 1.036 77 Y CA -0.567 57.499 58.100 -0.056 0.000 1.125 77 Y CB 1.765 40.178 38.460 -0.078 0.000 1.194 77 Y HN 0.359 nan 8.280 nan 0.000 0.469 78 L N 4.351 125.604 121.223 0.050 0.000 2.309 78 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 78 L C -0.892 175.884 176.870 -0.158 0.000 1.036 78 L CA -1.179 53.587 54.840 -0.124 0.000 0.806 78 L CB 1.320 43.316 42.059 -0.104 0.000 1.220 78 L HN 0.286 nan 8.230 nan 0.000 0.429 79 V N 2.997 122.696 119.914 -0.359 0.000 2.444 79 V HA 0.490 4.609 4.120 -0.000 0.000 0.294 79 V C -0.470 175.423 176.094 -0.336 0.000 1.022 79 V CA -0.348 61.801 62.300 -0.251 0.000 0.850 79 V CB 1.401 33.062 31.823 -0.270 0.000 0.992 79 V HN 0.442 nan 8.190 nan 0.000 0.426 80 F N 1.540 121.510 119.950 0.034 0.000 2.594 80 F HA 0.535 5.061 4.527 -0.000 0.000 0.335 80 F C 0.781 176.629 175.800 0.080 0.000 1.058 80 F CA -1.105 56.926 58.000 0.052 0.000 0.981 80 F CB 1.117 40.154 39.000 0.061 0.000 1.289 80 F HN 0.628 nan 8.300 nan 0.000 0.490 81 E N 0.765 121.137 120.200 0.286 0.000 2.415 81 E HA 0.062 4.412 4.350 -0.000 0.000 0.262 81 E C -1.127 175.628 176.600 0.258 0.000 1.038 81 E CA -0.347 56.182 56.400 0.215 0.000 0.921 81 E CB 0.713 30.494 29.700 0.136 0.000 0.950 81 E HN 0.533 nan 8.360 nan 0.000 0.438 82 F N 3.004 123.016 119.950 0.103 0.000 2.412 82 F HA 0.369 4.896 4.527 -0.000 0.000 0.348 82 F C -0.968 174.872 175.800 0.065 0.000 1.102 82 F CA -0.509 57.543 58.000 0.086 0.000 1.196 82 F CB 0.523 39.576 39.000 0.089 0.000 1.144 82 F HN 0.370 nan 8.300 nan 0.000 0.541 83 L N 6.921 127.607 121.223 -0.894 0.000 2.438 83 L HA 0.230 4.570 4.340 -0.000 0.000 0.270 83 L C 0.534 176.800 176.870 -1.007 0.000 0.972 83 L CA -0.679 53.724 54.840 -0.728 0.000 0.831 83 L CB 1.878 43.714 42.059 -0.372 0.000 1.273 83 L HN 0.682 nan 8.230 nan 0.000 0.405 84 H N 1.307 119.934 119.070 -0.739 0.000 2.525 84 H HA 0.136 4.692 4.556 -0.000 0.000 0.275 84 H C -0.137 175.056 175.328 -0.225 0.000 0.984 84 H CA 0.122 55.861 56.048 -0.515 0.000 1.264 84 H CB 0.673 30.430 29.762 -0.009 0.000 1.432 84 H HN 0.711 nan 8.280 nan 0.000 0.549 85 Q N 1.164 120.356 119.800 -1.013 0.000 2.693 85 Q HA 0.390 4.730 4.340 -0.000 0.000 0.306 85 Q C -1.779 173.981 176.000 -0.400 0.000 0.969 85 Q CA -0.984 54.496 55.803 -0.539 0.000 0.757 85 Q CB 1.998 30.499 28.738 -0.395 0.000 1.494 85 Q HN 0.238 nan 8.270 nan 0.000 0.459 86 D N -0.367 119.894 120.400 -0.232 0.000 2.340 86 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 86 D C 0.598 176.850 176.300 -0.080 0.000 0.988 86 D CA -0.932 52.960 54.000 -0.180 0.000 0.959 86 D CB 1.260 41.972 40.800 -0.146 0.000 1.226 86 D HN 0.480 nan 8.370 nan 0.000 0.509 87 L N 0.018 121.200 121.223 -0.069 0.000 2.083 87 L HA -0.158 4.181 4.340 -0.000 0.000 0.209 87 L C 2.223 179.152 176.870 0.098 0.000 1.083 87 L CA 1.470 56.342 54.840 0.052 0.000 0.752 87 L CB -0.250 41.800 42.059 -0.015 0.000 0.899 87 L HN 0.613 nan 8.230 nan 0.000 0.433 88 K N 0.061 120.478 120.400 0.028 0.000 2.009 88 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 88 K C 2.104 178.736 176.600 0.054 0.000 1.049 88 K CA 1.647 57.957 56.287 0.038 0.000 0.929 88 K CB 0.071 32.579 32.500 0.013 0.000 0.714 88 K HN 0.024 nan 8.250 nan 0.000 0.440 89 K N -0.093 120.336 120.400 0.050 0.000 2.147 89 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 89 K C 1.682 178.358 176.600 0.128 0.000 1.049 89 K CA 1.135 57.460 56.287 0.064 0.000 0.936 89 K CB -0.294 32.230 32.500 0.039 0.000 0.722 89 K HN 0.154 nan 8.250 nan 0.000 0.446 90 F N 0.233 120.182 119.950 -0.002 0.000 2.367 90 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 90 F C 1.593 177.426 175.800 0.055 0.000 1.094 90 F CA 1.020 59.041 58.000 0.034 0.000 1.409 90 F CB 0.005 39.033 39.000 0.047 0.000 1.064 90 F HN -0.064 nan 8.300 nan 0.000 0.528 91 M N -0.321 119.240 119.600 -0.066 0.000 2.193 91 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 91 M C 1.734 177.967 176.300 -0.111 0.000 1.071 91 M CA 1.374 56.582 55.300 -0.154 0.000 1.140 91 M CB -0.536 32.044 32.600 -0.033 0.000 1.369 91 M HN -0.063 nan 8.290 nan 0.000 0.423 92 D N 0.838 121.217 120.400 -0.035 0.000 2.149 92 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 92 D C 1.927 178.208 176.300 -0.032 0.000 0.990 92 D CA 1.606 55.595 54.000 -0.019 0.000 0.839 92 D CB -0.060 40.747 40.800 0.012 0.000 0.948 92 D HN 0.350 nan 8.370 nan 0.000 0.460 93 A N 0.241 123.042 122.820 -0.032 0.000 1.929 93 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 93 A C 2.198 179.741 177.584 -0.067 0.000 1.176 93 A CA 0.968 53.001 52.037 -0.006 0.000 0.628 93 A CB -0.032 19.013 19.000 0.076 0.000 0.816 93 A HN 0.091 nan 8.150 nan 0.000 0.444 94 S N -0.053 115.531 115.700 -0.193 0.000 2.634 94 S HA 0.467 4.937 4.470 -0.000 0.000 0.221 94 S C 0.653 175.155 174.600 -0.163 0.000 0.952 94 S CA 0.179 58.233 58.200 -0.243 0.000 0.930 94 S CB -0.210 62.670 63.200 -0.534 0.000 0.780 94 S HN 0.667 nan 8.310 nan 0.000 0.498 95 A N 1.172 123.926 122.820 -0.111 0.000 2.404 95 A HA 0.662 4.982 4.320 -0.000 0.000 0.273 95 A C 0.609 178.156 177.584 -0.062 0.000 1.144 95 A CA -0.075 51.916 52.037 -0.078 0.000 0.806 95 A CB 0.011 18.980 19.000 -0.052 0.000 1.080 95 A HN 0.590 nan 8.150 nan 0.000 0.509 96 L N 1.549 122.736 121.223 -0.061 0.000 1.789 96 L HA -0.198 4.142 4.340 -0.000 0.000 0.501 96 L C 1.625 178.464 176.870 -0.051 0.000 0.732 96 L CA 2.065 56.875 54.840 -0.050 0.000 3.042 96 L CB -0.844 41.190 42.059 -0.041 0.000 0.821 96 L HN 0.804 nan 8.230 nan 0.000 0.721 97 T N -1.478 113.041 114.554 -0.058 0.000 3.023 97 T HA 0.639 4.988 4.350 -0.000 0.000 0.249 97 T C 1.080 175.746 174.700 -0.058 0.000 1.050 97 T CA 0.842 62.911 62.100 -0.053 0.000 1.088 97 T CB 0.541 69.379 68.868 -0.050 0.000 0.946 97 T HN 1.881 nan 8.240 nan 0.000 0.480 98 G N 1.627 110.382 108.800 -0.076 0.000 2.777 98 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.686 98 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.686 98 G C -0.562 174.283 174.900 -0.093 0.000 1.177 98 G CA -0.776 44.275 45.100 -0.081 0.000 0.775 98 G HN 0.614 nan 8.290 nan 0.000 0.613 99 I N 3.376 123.875 120.570 -0.118 0.000 2.668 99 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 99 I C -1.329 174.781 176.117 -0.013 0.000 1.168 99 I CA -1.159 60.094 61.300 -0.078 0.000 1.424 99 I CB 0.519 38.491 38.000 -0.047 0.000 1.377 99 I HN 0.284 nan 8.210 nan 0.000 0.560 100 P HA 0.052 nan 4.420 nan 0.000 0.274 100 P C 0.797 178.107 177.300 0.018 0.000 1.237 100 P CA -0.519 62.585 63.100 0.007 0.000 0.793 100 P CB 0.869 32.575 31.700 0.010 0.000 0.977 101 L N 2.582 123.820 121.223 0.025 0.000 2.012 101 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 101 L C -0.704 176.188 176.870 0.037 0.000 1.073 101 L CA 2.710 57.585 54.840 0.058 0.000 0.748 101 L CB -2.414 39.677 42.059 0.054 0.000 0.891 101 L HN 0.360 nan 8.230 nan 0.000 0.431 102 P HA -0.168 nan 4.420 nan 0.000 0.219 102 P C 1.758 179.024 177.300 -0.056 0.000 1.146 102 P CA 0.996 64.070 63.100 -0.043 0.000 0.808 102 P CB 0.085 31.759 31.700 -0.044 0.000 0.779 103 L N -1.329 119.850 121.223 -0.074 0.000 2.209 103 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 103 L C 2.054 178.787 176.870 -0.228 0.000 1.094 103 L CA 1.269 55.978 54.840 -0.219 0.000 0.790 103 L CB -0.898 41.019 42.059 -0.236 0.000 0.932 103 L HN -0.149 nan 8.230 nan 0.000 0.447 104 I N -0.302 120.266 120.570 -0.004 0.000 2.208 104 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 104 I C 2.508 178.784 176.117 0.266 0.000 1.097 104 I CA 1.542 62.953 61.300 0.185 0.000 1.363 104 I CB -0.365 37.802 38.000 0.277 0.000 1.051 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 K N 0.409 120.939 120.400 0.217 0.000 2.057 105 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 105 K C 2.370 179.125 176.600 0.259 0.000 1.049 105 K CA 1.770 58.201 56.287 0.240 0.000 0.931 105 K CB -0.091 32.348 32.500 -0.102 0.000 0.714 105 K HN 0.129 nan 8.250 nan 0.000 0.440 106 S N -0.512 115.263 115.700 0.126 0.000 2.356 106 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 106 S C 1.888 176.666 174.600 0.298 0.000 1.032 106 S CA 0.942 59.237 58.200 0.158 0.000 1.005 106 S CB -0.361 62.873 63.200 0.056 0.000 0.867 106 S HN 0.367 nan 8.310 nan 0.000 0.449 107 Y N 1.254 121.629 120.300 0.126 0.000 2.128 107 Y HA -0.045 4.505 4.550 -0.000 0.000 0.284 107 Y C 2.336 178.277 175.900 0.069 0.000 1.154 107 Y CA 0.751 58.904 58.100 0.088 0.000 1.149 107 Y CB -1.305 37.217 38.460 0.104 0.000 0.976 107 Y HN 0.311 nan 8.280 nan 0.000 0.505 108 L N -0.955 120.436 121.223 0.280 0.000 2.093 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 108 L C 2.237 179.137 176.870 0.050 0.000 1.085 108 L CA 1.371 56.298 54.840 0.145 0.000 0.755 108 L CB -0.929 41.177 42.059 0.078 0.000 0.904 108 L HN 0.087 nan 8.230 nan 0.000 0.435 109 F N 0.246 120.071 119.950 -0.209 0.000 2.134 109 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 109 F C 2.452 178.071 175.800 -0.301 0.000 1.097 109 F CA 1.945 59.565 58.000 -0.633 0.000 1.264 109 F CB -0.414 38.248 39.000 -0.563 0.000 1.001 109 F HN 0.218 nan 8.300 nan 0.000 0.479 110 Q N -0.101 119.632 119.800 -0.111 0.000 2.079 110 Q HA -0.149 4.190 4.340 -0.000 0.000 0.200 110 Q C 2.379 178.272 176.000 -0.178 0.000 0.974 110 Q CA 1.676 57.379 55.803 -0.166 0.000 0.840 110 Q CB -0.237 28.495 28.738 -0.010 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.430 111 L N 0.226 121.371 121.223 -0.129 0.000 2.056 111 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 111 L C 2.253 179.017 176.870 -0.176 0.000 1.078 111 L CA 0.853 55.608 54.840 -0.141 0.000 0.749 111 L CB -0.334 41.662 42.059 -0.105 0.000 0.901 111 L HN 0.243 nan 8.230 nan 0.000 0.433 112 L N -0.755 120.356 121.223 -0.186 0.000 2.127 112 L HA -0.266 4.073 4.340 -0.000 0.000 0.211 112 L C 2.629 179.354 176.870 -0.243 0.000 1.089 112 L CA 1.285 56.011 54.840 -0.190 0.000 0.757 112 L CB -0.403 41.554 42.059 -0.169 0.000 0.899 112 L HN 0.364 nan 8.230 nan 0.000 0.434 113 Q N -0.753 118.851 119.800 -0.325 0.000 2.123 113 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 113 Q C 2.273 178.076 176.000 -0.329 0.000 0.966 113 Q CA 1.240 56.864 55.803 -0.298 0.000 0.845 113 Q CB -0.180 28.379 28.738 -0.299 0.000 0.907 113 Q HN 0.593 nan 8.270 nan 0.000 0.439 114 G N 0.482 109.109 108.800 -0.289 0.000 2.394 114 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 114 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 114 G C 1.346 176.103 174.900 -0.238 0.000 1.165 114 G CA 0.113 45.029 45.100 -0.306 0.000 0.784 114 G HN 0.189 nan 8.290 nan 0.000 0.535 115 L N 0.545 121.618 121.223 -0.250 0.000 2.141 115 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 115 L C 3.308 179.930 176.870 -0.414 0.000 1.094 115 L CA 1.089 55.705 54.840 -0.374 0.000 0.763 115 L CB -0.285 41.556 42.059 -0.362 0.000 0.908 115 L HN 0.352 nan 8.230 nan 0.000 0.437 116 A N -0.501 122.193 122.820 -0.211 0.000 1.898 116 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 116 A C 2.080 179.662 177.584 -0.003 0.000 1.181 116 A CA 1.207 53.208 52.037 -0.061 0.000 0.620 116 A CB -0.779 18.200 19.000 -0.034 0.000 0.819 116 A HN 0.369 nan 8.150 nan 0.000 0.442 117 F N 0.428 120.222 119.950 -0.261 0.000 2.126 117 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 117 F C 2.548 178.263 175.800 -0.141 0.000 1.096 117 F CA 1.687 59.523 58.000 -0.273 0.000 1.255 117 F CB -0.481 38.129 39.000 -0.650 0.000 0.997 117 F HN 0.322 nan 8.300 nan 0.000 0.479 118 C N -0.436 118.874 119.300 0.017 0.000 2.442 118 C HA -0.206 4.254 4.460 -0.000 0.000 0.279 118 C C 2.678 177.814 174.990 0.243 0.000 1.237 118 C CA 1.507 60.599 59.018 0.123 0.000 1.722 118 C CB -1.640 26.228 27.740 0.213 0.000 2.056 118 C HN 0.524 nan 8.230 nan 0.000 0.469 119 H N 0.819 120.001 119.070 0.187 0.000 2.352 119 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 119 H C 2.471 177.915 175.328 0.193 0.000 1.097 119 H CA 1.604 57.827 56.048 0.292 0.000 1.311 119 H CB -0.159 29.737 29.762 0.224 0.000 1.377 119 H HN 0.599 nan 8.280 nan 0.000 0.504 120 S N 0.590 116.427 115.700 0.229 0.000 2.469 120 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 120 S C 0.935 175.510 174.600 -0.041 0.000 0.998 120 S CA 1.054 59.303 58.200 0.083 0.000 0.957 120 S CB -0.197 63.037 63.200 0.057 0.000 0.764 120 S HN 0.466 nan 8.310 nan 0.000 0.514 121 H N 1.971 120.915 119.070 -0.210 0.000 2.503 121 H HA 0.411 4.967 4.556 -0.000 0.000 0.296 121 H C 0.371 175.564 175.328 -0.225 0.000 1.097 121 H CA -0.071 55.831 56.048 -0.242 0.000 1.055 121 H CB -0.246 29.333 29.762 -0.305 0.000 1.580 121 H HN 0.568 nan 8.280 nan 0.000 0.546 122 R N -1.388 118.936 120.500 -0.293 0.000 3.301 122 R HA -0.141 4.199 4.340 -0.000 0.000 0.249 122 R C -1.527 174.487 176.300 -0.477 0.000 0.964 122 R CA 0.495 56.075 56.100 -0.867 0.000 0.653 122 R CB -3.028 26.816 30.300 -0.760 0.000 1.043 122 R HN 0.101 nan 8.270 nan 0.000 0.454 123 V N 1.643 121.603 119.914 0.077 0.000 2.482 123 V HA 0.378 4.497 4.120 -0.000 0.000 0.295 123 V C 0.326 176.779 176.094 0.598 0.000 1.026 123 V CA -0.842 61.663 62.300 0.341 0.000 0.856 123 V CB 1.834 33.826 31.823 0.281 0.000 1.001 123 V HN 0.333 nan 8.190 nan 0.000 0.424 124 L N 3.989 125.544 121.223 0.554 0.000 2.326 124 L HA 0.429 4.768 4.340 -0.000 0.000 0.278 124 L C 1.442 178.452 176.870 0.233 0.000 1.092 124 L CA -0.488 54.566 54.840 0.357 0.000 0.810 124 L CB 1.041 43.188 42.059 0.146 0.000 1.153 124 L HN 0.770 nan 8.230 nan 0.000 0.439 125 H N 3.632 122.742 119.070 0.066 0.000 2.384 125 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 125 H C 1.006 176.219 175.328 -0.191 0.000 1.057 125 H CA 1.099 57.048 56.048 -0.165 0.000 1.370 125 H CB 0.614 30.205 29.762 -0.285 0.000 1.417 125 H HN 0.634 nan 8.280 nan 0.000 0.527 126 R N -0.673 119.816 120.500 -0.018 0.000 3.177 126 R HA -0.171 4.169 4.340 -0.000 0.000 0.315 126 R C -0.276 175.975 176.300 -0.082 0.000 0.603 126 R CA 1.563 57.562 56.100 -0.168 0.000 1.571 126 R CB -1.676 28.440 30.300 -0.307 0.000 1.574 126 R HN 0.402 nan 8.270 nan 0.000 0.440 127 D N 1.175 121.573 120.400 -0.004 0.000 2.886 127 D HA 0.328 4.968 4.640 -0.000 0.000 0.355 127 D C -0.503 175.875 176.300 0.131 0.000 1.274 127 D CA -0.126 53.880 54.000 0.010 0.000 0.836 127 D CB 0.058 40.784 40.800 -0.123 0.000 1.109 127 D HN 0.113 nan 8.370 nan 0.000 0.488 128 L N 2.228 123.501 121.223 0.083 0.000 2.360 128 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 128 L C 0.389 177.122 176.870 -0.229 0.000 1.121 128 L CA 0.171 54.916 54.840 -0.158 0.000 0.845 128 L CB 0.430 42.372 42.059 -0.195 0.000 1.143 128 L HN 0.181 nan 8.230 nan 0.000 0.452 129 K N 2.311 122.512 120.400 -0.332 0.000 2.607 129 K HA 0.405 4.725 4.320 -0.000 0.000 0.287 129 K C -2.777 173.595 176.600 -0.381 0.000 0.996 129 K CA -1.469 54.468 56.287 -0.584 0.000 0.876 129 K CB 1.237 33.469 32.500 -0.447 0.000 1.496 129 K HN -0.101 nan 8.250 nan 0.000 0.415 130 P HA -0.190 nan 4.420 nan 0.000 0.221 130 P C 0.538 177.761 177.300 -0.128 0.000 1.145 130 P CA 1.273 64.271 63.100 -0.171 0.000 0.795 130 P CB 0.123 31.781 31.700 -0.070 0.000 0.775 131 Q N -1.044 118.682 119.800 -0.123 0.000 2.167 131 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 131 Q C 1.038 176.959 176.000 -0.133 0.000 0.970 131 Q CA 0.920 56.658 55.803 -0.107 0.000 0.855 131 Q CB -0.612 28.072 28.738 -0.090 0.000 0.911 131 Q HN 0.312 nan 8.270 nan 0.000 0.438 132 N N 0.212 118.822 118.700 -0.151 0.000 2.270 132 N HA 0.166 4.906 4.740 -0.000 0.000 0.198 132 N C -0.591 174.816 175.510 -0.173 0.000 1.117 132 N CA 0.277 53.242 53.050 -0.142 0.000 0.845 132 N CB 0.560 38.990 38.487 -0.095 0.000 0.980 132 N HN 0.167 nan 8.380 nan 0.000 0.486 133 L N 1.337 122.445 121.223 -0.191 0.000 2.287 133 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 133 L C -0.287 176.448 176.870 -0.225 0.000 1.022 133 L CA -0.466 54.246 54.840 -0.212 0.000 0.814 133 L CB 1.539 43.464 42.059 -0.223 0.000 1.217 133 L HN -0.236 nan 8.230 nan 0.000 0.420 134 L N 5.195 126.278 121.223 -0.233 0.000 2.322 134 L HA 0.643 4.983 4.340 -0.000 0.000 0.279 134 L C -0.132 176.553 176.870 -0.308 0.000 1.036 134 L CA -0.731 53.949 54.840 -0.266 0.000 0.807 134 L CB 1.953 43.862 42.059 -0.249 0.000 1.226 134 L HN 0.578 nan 8.230 nan 0.000 0.433 135 I N -0.244 120.112 120.570 -0.356 0.000 2.740 135 I HA 0.606 4.775 4.170 -0.000 0.000 0.303 135 I C -0.882 175.093 176.117 -0.237 0.000 1.044 135 I CA -0.780 60.318 61.300 -0.337 0.000 1.064 135 I CB 2.132 39.881 38.000 -0.419 0.000 1.249 135 I HN 0.581 nan 8.210 nan 0.000 0.433 136 N N 1.198 119.856 118.700 -0.071 0.000 2.525 136 N HA 0.331 5.071 4.740 -0.000 0.000 0.288 136 N C 0.598 176.186 175.510 0.132 0.000 1.242 136 N CA -0.248 52.868 53.050 0.109 0.000 0.905 136 N CB 0.795 39.309 38.487 0.045 0.000 1.258 136 N HN 0.758 nan 8.380 nan 0.000 0.551 137 T N -3.173 111.420 114.554 0.064 0.000 3.007 137 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 137 T C 0.452 175.143 174.700 -0.015 0.000 1.107 137 T CA 0.984 63.064 62.100 -0.033 0.000 1.118 137 T CB -0.473 68.300 68.868 -0.157 0.000 0.889 137 T HN 0.696 nan 8.240 nan 0.000 0.506 138 E N 0.869 121.072 120.200 0.005 0.000 2.419 138 E HA 0.425 4.775 4.350 -0.000 0.000 0.190 138 E C 1.413 178.032 176.600 0.031 0.000 1.040 138 E CA 0.015 56.420 56.400 0.009 0.000 0.900 138 E CB 0.039 29.743 29.700 0.006 0.000 1.054 138 E HN 0.596 nan 8.360 nan 0.000 0.462 139 G N 1.102 109.936 108.800 0.057 0.000 2.194 139 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 139 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 139 G C 0.447 175.468 174.900 0.201 0.000 0.987 139 G CA -0.143 45.028 45.100 0.118 0.000 0.635 139 G HN 0.492 nan 8.290 nan 0.000 0.520 140 A N -0.131 122.745 122.820 0.094 0.000 2.371 140 A HA 0.796 5.116 4.320 -0.000 0.000 0.257 140 A C 0.070 177.617 177.584 -0.061 0.000 1.089 140 A CA 0.407 52.468 52.037 0.040 0.000 0.794 140 A CB 0.781 19.777 19.000 -0.007 0.000 1.029 140 A HN 1.397 nan 8.150 nan 0.000 0.488 141 I N 0.334 120.824 120.570 -0.134 0.000 2.730 141 I HA 0.615 4.785 4.170 -0.000 0.000 0.298 141 I C -0.866 175.142 176.117 -0.183 0.000 1.089 141 I CA -0.719 60.401 61.300 -0.300 0.000 1.041 141 I CB 1.937 39.572 38.000 -0.610 0.000 1.235 141 I HN 0.714 nan 8.210 nan 0.000 0.423 142 K N 6.568 126.858 120.400 -0.183 0.000 2.464 142 K HA 0.526 4.845 4.320 -0.000 0.000 0.253 142 K C -1.511 175.027 176.600 -0.104 0.000 0.933 142 K CA -0.689 55.532 56.287 -0.111 0.000 0.801 142 K CB 2.410 34.863 32.500 -0.078 0.000 1.271 142 K HN 0.479 nan 8.250 nan 0.000 0.430 143 L N 2.579 123.774 121.223 -0.046 0.000 2.410 143 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 143 L C 0.265 177.228 176.870 0.155 0.000 1.144 143 L CA -0.040 54.784 54.840 -0.026 0.000 0.863 143 L CB 0.628 42.708 42.059 0.035 0.000 1.140 143 L HN 0.757 nan 8.230 nan 0.000 0.463 144 A N 2.223 125.082 122.820 0.065 0.000 2.464 144 A HA 0.480 4.800 4.320 -0.000 0.000 0.268 144 A C -0.224 177.456 177.584 0.159 0.000 1.244 144 A CA -0.473 51.640 52.037 0.127 0.000 0.871 144 A CB 0.805 19.756 19.000 -0.082 0.000 1.400 144 A HN 0.740 nan 8.150 nan 0.000 0.455 145 D N -1.375 119.067 120.400 0.071 0.000 3.038 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.229 145 D C -0.771 175.480 176.300 -0.081 0.000 1.182 145 D CA 0.582 54.575 54.000 -0.012 0.000 0.852 145 D CB -0.803 39.928 40.800 -0.115 0.000 0.932 145 D HN 0.403 nan 8.370 nan 0.000 0.406 146 F N -0.153 119.764 119.950 -0.055 0.000 2.696 146 F HA 0.266 4.793 4.527 -0.000 0.000 0.296 146 F C 2.202 177.949 175.800 -0.089 0.000 1.181 146 F CA 0.347 58.269 58.000 -0.129 0.000 1.411 146 F CB 0.385 39.393 39.000 0.013 0.000 1.014 146 F HN 0.297 nan 8.300 nan 0.000 0.512 147 G N -0.384 108.416 108.800 -0.001 0.000 2.484 147 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 147 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 147 G C 1.372 176.278 174.900 0.009 0.000 1.130 147 G CA 0.313 45.442 45.100 0.048 0.000 0.784 147 G HN 0.404 nan 8.290 nan 0.000 0.543 148 L N 0.669 121.830 121.223 -0.103 0.000 2.667 148 L HA 0.407 4.747 4.340 -0.000 0.000 0.232 148 L C 1.403 178.212 176.870 -0.101 0.000 1.138 148 L CA -0.554 54.233 54.840 -0.089 0.000 0.921 148 L CB 0.260 42.220 42.059 -0.166 0.000 1.180 148 L HN 0.146 nan 8.230 nan 0.000 0.487 149 A N 0.977 123.742 122.820 -0.092 0.000 2.425 149 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 149 A C 0.031 177.674 177.584 0.098 0.000 1.084 149 A CA -0.041 51.984 52.037 -0.020 0.000 0.781 149 A CB 0.302 19.407 19.000 0.176 0.000 1.019 149 A HN 0.178 nan 8.150 nan 0.000 0.490 150 R N 0.633 121.211 120.500 0.131 0.000 2.686 150 R HA 0.584 4.923 4.340 -0.000 0.000 0.286 150 R C -0.512 175.925 176.300 0.228 0.000 0.969 150 R CA -0.496 55.705 56.100 0.169 0.000 0.898 150 R CB 1.927 32.328 30.300 0.168 0.000 1.183 150 R HN 0.833 nan 8.270 nan 0.000 0.456 151 A N 3.064 125.990 122.820 0.176 0.000 2.404 151 A HA 0.297 4.616 4.320 -0.000 0.000 0.273 151 A C 0.228 177.923 177.584 0.185 0.000 1.144 151 A CA -0.288 51.824 52.037 0.126 0.000 0.806 151 A CB -0.588 18.445 19.000 0.055 0.000 1.080 151 A HN 0.675 nan 8.150 nan 0.000 0.509 152 F N 2.137 122.131 119.950 0.073 0.000 2.983 152 F HA 0.488 5.015 4.527 -0.000 0.000 0.307 152 F C 1.106 176.921 175.800 0.025 0.000 1.218 152 F CA -0.516 57.519 58.000 0.058 0.000 1.323 152 F CB -0.277 38.761 39.000 0.063 0.000 0.989 152 F HN 0.464 nan 8.300 nan 0.000 0.509 153 G N 0.628 109.384 108.800 -0.073 0.000 2.469 153 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.220 153 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.220 153 G C 0.488 175.396 174.900 0.014 0.000 1.136 153 G CA 0.945 46.007 45.100 -0.064 0.000 0.759 153 G HN 0.341 nan 8.290 nan 0.000 0.562 154 V N 1.114 121.061 119.914 0.055 0.000 2.769 154 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 154 V C -2.055 174.091 176.094 0.087 0.000 1.058 154 V CA -1.883 60.446 62.300 0.048 0.000 0.952 154 V CB 2.322 34.170 31.823 0.041 0.000 1.019 154 V HN 0.019 nan 8.190 nan 0.000 0.445 155 P HA 0.128 nan 4.420 nan 0.000 0.268 155 P C -0.938 176.446 177.300 0.139 0.000 1.205 155 P CA -0.022 63.044 63.100 -0.057 0.000 0.771 155 P CB 0.401 31.756 31.700 -0.575 0.000 0.858 156 V N 4.980 125.071 119.914 0.294 0.000 2.353 156 V HA 0.165 4.284 4.120 -0.000 0.000 0.264 156 V C 0.925 177.308 176.094 0.483 0.000 1.049 156 V CA -0.369 62.168 62.300 0.396 0.000 0.896 156 V CB -0.257 31.824 31.823 0.429 0.000 1.025 156 V HN 0.479 nan 8.190 nan 0.000 0.475 157 R N 3.049 123.781 120.500 0.388 0.000 2.585 157 R HA 0.233 4.572 4.340 -0.000 0.000 0.275 157 R C 0.675 177.030 176.300 0.092 0.000 1.018 157 R CA 0.009 56.186 56.100 0.129 0.000 1.072 157 R CB 0.147 30.478 30.300 0.053 0.000 0.953 157 R HN 0.795 nan 8.270 nan 0.000 0.419 158 T N -0.584 113.884 114.554 -0.144 0.000 2.902 158 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 158 T C -0.165 174.598 174.700 0.104 0.000 0.992 158 T CA -0.755 61.237 62.100 -0.180 0.000 1.015 158 T CB 0.523 69.044 68.868 -0.578 0.000 1.044 158 T HN 0.262 nan 8.240 nan 0.000 0.520 159 Y N 1.225 121.557 120.300 0.053 0.000 2.442 159 Y HA 0.224 4.773 4.550 -0.001 0.000 0.330 159 Y C 2.224 178.087 175.900 -0.062 0.000 1.129 159 Y CA -0.611 57.515 58.100 0.042 0.000 1.365 159 Y CB -0.141 38.388 38.460 0.114 0.000 1.233 159 Y HN 0.806 nan 8.280 nan 0.000 0.529 160 T N 1.608 116.158 114.554 -0.008 0.000 2.684 160 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 160 T C 0.194 174.683 174.700 -0.351 0.000 1.036 160 T CA 1.466 63.420 62.100 -0.244 0.000 1.148 160 T CB -0.310 68.322 68.868 -0.394 0.000 0.863 160 T HN 0.515 nan 8.240 nan 0.000 0.436 161 H N 1.613 120.753 119.070 0.117 0.000 2.595 161 H HA 0.519 5.076 4.556 0.001 0.000 0.313 161 H C -0.365 175.038 175.328 0.124 0.000 1.023 161 H CA -0.879 55.226 56.048 0.095 0.000 1.218 161 H CB 0.932 30.735 29.762 0.068 0.000 1.403 161 H HN 0.175 nan 8.280 nan 0.000 0.477 162 E N 2.464 122.754 120.200 0.149 0.000 2.384 162 E HA 0.013 4.363 4.350 -0.000 0.000 0.266 162 E C 0.087 176.694 176.600 0.011 0.000 1.012 162 E CA -0.072 56.368 56.400 0.067 0.000 0.901 162 E CB 1.165 30.898 29.700 0.056 0.000 0.967 162 E HN 0.385 nan 8.360 nan 0.000 0.435 163 V N 5.072 124.913 119.914 -0.122 0.000 3.542 163 V HA 0.081 4.201 4.120 -0.000 0.000 0.296 163 V C 0.968 176.992 176.094 -0.117 0.000 1.364 163 V CA 0.430 62.671 62.300 -0.098 0.000 1.118 163 V CB 0.570 32.323 31.823 -0.117 0.000 0.972 163 V HN 0.654 nan 8.190 nan 0.000 0.430 164 V N -0.295 119.552 119.914 -0.111 0.000 2.672 164 V HA 0.334 4.454 4.120 -0.000 0.000 0.242 164 V C 0.771 176.843 176.094 -0.037 0.000 1.059 164 V CA 1.919 64.156 62.300 -0.104 0.000 1.081 164 V CB 0.830 32.592 31.823 -0.102 0.000 0.752 164 V HN 0.683 nan 8.190 nan 0.000 0.472 165 T N -1.803 112.749 114.554 -0.003 0.000 3.393 165 T HA -0.029 4.321 4.350 -0.000 0.000 0.433 165 T C -0.358 174.367 174.700 0.041 0.000 1.186 165 T CA -0.056 62.044 62.100 -0.001 0.000 1.034 165 T CB -0.507 68.385 68.868 0.039 0.000 1.423 165 T HN -0.023 nan 8.240 nan 0.000 0.425 166 L N 4.624 125.826 121.223 -0.036 0.000 2.012 166 L HA 0.187 4.526 4.340 -0.000 0.000 0.210 166 L C 2.014 178.992 176.870 0.180 0.000 1.073 166 L CA 2.176 57.050 54.840 0.055 0.000 0.748 166 L CB -0.605 41.484 42.059 0.049 0.000 0.891 166 L HN 0.855 nan 8.230 nan 0.000 0.431 167 W N -1.173 120.045 121.300 -0.136 0.000 2.392 167 W HA -0.148 4.512 4.660 -0.000 0.000 0.279 167 W C 1.678 177.982 176.519 -0.357 0.000 1.225 167 W CA 0.506 57.650 57.345 -0.335 0.000 1.233 167 W CB -1.091 27.988 29.460 -0.634 0.000 1.122 167 W HN 0.235 nan 8.180 nan 0.000 0.561 168 Y N -0.550 119.982 120.300 0.387 0.000 2.683 168 Y HA 0.312 4.862 4.550 -0.000 0.000 0.297 168 Y C 0.946 177.089 175.900 0.406 0.000 1.147 168 Y CA -0.607 57.711 58.100 0.364 0.000 1.274 168 Y CB -0.556 38.041 38.460 0.228 0.000 1.143 168 Y HN -0.332 nan 8.280 nan 0.000 0.527 169 R N 1.268 122.008 120.500 0.401 0.000 2.368 169 R HA 0.712 5.052 4.340 -0.000 0.000 0.302 169 R C -0.063 176.241 176.300 0.008 0.000 1.002 169 R CA -0.506 55.726 56.100 0.220 0.000 0.929 169 R CB 0.811 31.186 30.300 0.124 0.000 1.073 169 R HN 0.279 nan 8.270 nan 0.000 0.464 170 A N 5.052 127.746 122.820 -0.211 0.000 2.332 170 A HA 0.316 4.636 4.320 -0.000 0.000 0.258 170 A C -1.735 175.515 177.584 -0.556 0.000 1.087 170 A CA -1.368 50.155 52.037 -0.858 0.000 0.802 170 A CB 0.241 18.979 19.000 -0.437 0.000 1.042 170 A HN 0.665 nan 8.150 nan 0.000 0.489 171 P HA -0.141 nan 4.420 nan 0.000 0.223 171 P C 0.951 178.355 177.300 0.174 0.000 1.151 171 P CA 1.295 64.303 63.100 -0.154 0.000 0.787 171 P CB 0.131 31.835 31.700 0.006 0.000 0.788 172 E N 0.563 120.843 120.200 0.132 0.000 2.216 172 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 172 E C 1.986 178.670 176.600 0.140 0.000 0.988 172 E CA 0.716 57.310 56.400 0.325 0.000 0.834 172 E CB -0.992 28.884 29.700 0.292 0.000 0.772 172 E HN 0.271 nan 8.360 nan 0.000 0.479 173 I N 1.155 121.757 120.570 0.054 0.000 2.286 173 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 173 I C 2.612 178.751 176.117 0.035 0.000 1.104 173 I CA 0.764 62.085 61.300 0.036 0.000 1.397 173 I CB -0.202 37.843 38.000 0.075 0.000 1.072 173 I HN 0.011 nan 8.210 nan 0.000 0.417 174 L N 0.069 121.313 121.223 0.034 0.000 2.131 174 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 174 L C 1.985 178.895 176.870 0.067 0.000 1.092 174 L CA 1.208 56.064 54.840 0.026 0.000 0.759 174 L CB -0.300 41.748 42.059 -0.018 0.000 0.903 174 L HN 0.283 nan 8.230 nan 0.000 0.435 175 L N -0.536 120.758 121.223 0.119 0.000 2.653 175 L HA 0.222 4.561 4.340 -0.000 0.000 0.231 175 L C 1.123 178.040 176.870 0.078 0.000 1.153 175 L CA 0.267 55.196 54.840 0.149 0.000 0.933 175 L CB -0.037 42.140 42.059 0.197 0.000 1.175 175 L HN 0.393 nan 8.230 nan 0.000 0.473 176 G N 0.340 109.161 108.800 0.034 0.000 2.171 176 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.238 176 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.238 176 G C 0.398 175.267 174.900 -0.052 0.000 1.039 176 G CA -0.033 45.055 45.100 -0.020 0.000 0.759 176 G HN 0.458 nan 8.290 nan 0.000 0.501 177 C N -0.919 118.359 119.300 -0.036 0.000 2.703 177 C HA 0.617 5.076 4.460 -0.000 0.000 0.411 177 C C 1.984 176.870 174.990 -0.173 0.000 1.290 177 C CA 0.302 59.287 59.018 -0.054 0.000 2.054 177 C CB 1.171 28.922 27.740 0.019 0.000 2.732 177 C HN 0.640 nan 8.230 nan 0.000 0.650 178 K N 0.488 120.752 120.400 -0.226 0.000 2.243 178 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 178 K C -0.469 175.724 176.600 -0.678 0.000 1.051 178 K CA 0.837 56.834 56.287 -0.484 0.000 0.970 178 K CB 0.076 32.230 32.500 -0.576 0.000 0.755 178 K HN 0.817 nan 8.250 nan 0.000 0.465 179 Y N -0.881 119.336 120.300 -0.138 0.000 2.524 179 Y HA 0.292 4.842 4.550 0.000 0.000 0.347 179 Y C -0.682 175.099 175.900 -0.199 0.000 1.005 179 Y CA -1.336 56.678 58.100 -0.143 0.000 1.025 179 Y CB 0.998 39.440 38.460 -0.030 0.000 1.275 179 Y HN -0.150 nan 8.280 nan 0.000 0.460 180 Y N 0.822 121.233 120.300 0.185 0.000 2.298 180 Y HA 0.498 5.048 4.550 -0.001 0.000 0.329 180 Y C 0.779 176.675 175.900 -0.007 0.000 1.293 180 Y CA 0.049 58.193 58.100 0.073 0.000 1.388 180 Y CB 1.170 39.661 38.460 0.051 0.000 1.309 180 Y HN 0.619 nan 8.280 nan 0.000 0.544 181 S N -2.233 113.516 115.700 0.081 0.000 2.732 181 S HA 0.230 4.700 4.470 -0.000 0.000 0.293 181 S C 0.656 175.093 174.600 -0.272 0.000 1.159 181 S CA -0.302 57.808 58.200 -0.150 0.000 0.847 181 S CB 0.933 64.084 63.200 -0.083 0.000 1.169 181 S HN 0.704 nan 8.310 nan 0.000 0.501 182 T N -1.219 113.036 114.554 -0.499 0.000 2.869 182 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 182 T C 1.919 176.500 174.700 -0.198 0.000 1.082 182 T CA 1.394 63.139 62.100 -0.592 0.000 1.123 182 T CB -1.054 67.339 68.868 -0.793 0.000 0.856 182 T HN 0.983 nan 8.240 nan 0.000 0.499 183 A N 1.957 124.728 122.820 -0.081 0.000 1.940 183 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 183 A C 2.742 180.404 177.584 0.130 0.000 1.176 183 A CA 1.845 53.905 52.037 0.040 0.000 0.631 183 A CB -1.141 17.876 19.000 0.029 0.000 0.814 183 A HN 0.831 nan 8.150 nan 0.000 0.446 184 V N -2.091 117.894 119.914 0.118 0.000 2.594 184 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 184 V C 1.673 177.902 176.094 0.224 0.000 1.069 184 V CA 2.383 64.796 62.300 0.189 0.000 1.082 184 V CB -0.779 31.163 31.823 0.198 0.000 0.680 184 V HN 0.398 nan 8.190 nan 0.000 0.469 185 D N 0.723 121.236 120.400 0.188 0.000 2.123 185 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 185 D C 2.284 178.702 176.300 0.196 0.000 0.976 185 D CA 1.509 55.631 54.000 0.204 0.000 0.831 185 D CB -0.101 40.892 40.800 0.323 0.000 0.974 185 D HN 0.408 nan 8.370 nan 0.000 0.469 186 I N 0.651 121.352 120.570 0.218 0.000 2.264 186 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 186 I C 2.371 178.600 176.117 0.187 0.000 1.111 186 I CA 0.888 62.295 61.300 0.178 0.000 1.382 186 I CB -0.916 37.185 38.000 0.168 0.000 1.060 186 I HN 0.295 nan 8.210 nan 0.000 0.418 187 W N 2.182 123.539 121.300 0.095 0.000 2.378 187 W HA -0.197 4.463 4.660 -0.000 0.000 0.313 187 W C 2.638 179.253 176.519 0.159 0.000 1.197 187 W CA 1.767 59.180 57.345 0.114 0.000 1.304 187 W CB -0.416 29.105 29.460 0.101 0.000 1.148 187 W HN 0.097 nan 8.180 nan 0.000 0.494 188 S N 1.555 117.482 115.700 0.378 0.000 2.372 188 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 188 S C 1.712 176.377 174.600 0.109 0.000 1.044 188 S CA 1.906 60.276 58.200 0.282 0.000 1.050 188 S CB -1.044 62.299 63.200 0.238 0.000 0.901 188 S HN 0.259 nan 8.310 nan 0.000 0.447 189 L N 1.946 123.204 121.223 0.059 0.000 2.093 189 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 189 L C 2.291 179.189 176.870 0.045 0.000 1.085 189 L CA 1.801 56.653 54.840 0.019 0.000 0.755 189 L CB -1.382 40.678 42.059 0.002 0.000 0.904 189 L HN 0.311 nan 8.230 nan 0.000 0.435 190 G N -1.368 107.433 108.800 0.001 0.000 2.418 190 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 190 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 190 G C 1.601 176.464 174.900 -0.062 0.000 1.158 190 G CA 0.984 46.074 45.100 -0.017 0.000 0.771 190 G HN 0.517 nan 8.290 nan 0.000 0.545 191 C N 0.127 119.353 119.300 -0.124 0.000 2.419 191 C HA 0.092 4.552 4.460 -0.000 0.000 0.281 191 C C 2.763 177.799 174.990 0.076 0.000 1.336 191 C CA 0.319 59.299 59.018 -0.064 0.000 1.770 191 C CB -0.883 26.939 27.740 0.137 0.000 1.929 191 C HN 0.465 nan 8.230 nan 0.000 0.509 192 I N -0.489 120.155 120.570 0.124 0.000 2.480 192 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 192 I C 2.319 178.525 176.117 0.149 0.000 1.124 192 I CA 0.926 62.294 61.300 0.114 0.000 1.444 192 I CB -0.419 37.581 38.000 0.000 0.000 1.098 192 I HN 0.224 nan 8.210 nan 0.000 0.428 193 F N 2.297 122.235 119.950 -0.019 0.000 2.069 193 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 193 F C 2.461 178.226 175.800 -0.059 0.000 1.113 193 F CA 1.493 59.484 58.000 -0.015 0.000 1.214 193 F CB -0.942 38.034 39.000 -0.040 0.000 0.978 193 F HN 0.040 nan 8.300 nan 0.000 0.474 194 A N 0.068 122.737 122.820 -0.251 0.000 1.883 194 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 194 A C 2.260 179.678 177.584 -0.278 0.000 1.186 194 A CA 2.007 53.788 52.037 -0.428 0.000 0.624 194 A CB -1.215 17.533 19.000 -0.420 0.000 0.822 194 A HN 0.624 nan 8.150 nan 0.000 0.444 195 E N -0.711 119.403 120.200 -0.144 0.000 2.110 195 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 195 E C 2.009 178.579 176.600 -0.049 0.000 0.988 195 E CA 1.475 57.827 56.400 -0.081 0.000 0.804 195 E CB -0.237 29.490 29.700 0.044 0.000 0.745 195 E HN 0.644 nan 8.360 nan 0.000 0.458 196 M N -0.057 119.547 119.600 0.006 0.000 2.229 196 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 196 M C 2.158 178.449 176.300 -0.015 0.000 1.063 196 M CA 0.785 56.110 55.300 0.042 0.000 1.114 196 M CB 0.214 32.909 32.600 0.158 0.000 1.387 196 M HN 0.115 nan 8.290 nan 0.000 0.420 197 V N -0.095 119.768 119.914 -0.085 0.000 2.346 197 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 197 V C 2.434 178.447 176.094 -0.135 0.000 1.037 197 V CA 2.242 64.467 62.300 -0.124 0.000 1.029 197 V CB -0.627 31.034 31.823 -0.270 0.000 0.663 197 V HN 0.598 nan 8.190 nan 0.000 0.454 198 T N -3.365 111.087 114.554 -0.170 0.000 3.081 198 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 198 T C 1.122 175.743 174.700 -0.132 0.000 1.100 198 T CA 0.212 62.211 62.100 -0.167 0.000 1.038 198 T CB -0.017 68.720 68.868 -0.218 0.000 0.962 198 T HN 0.475 nan 8.240 nan 0.000 0.516 199 R N 0.105 120.540 120.500 -0.108 0.000 3.954 199 R HA -0.163 4.177 4.340 -0.000 0.000 0.422 199 R C -0.413 175.835 176.300 -0.087 0.000 1.091 199 R CA 1.352 57.400 56.100 -0.086 0.000 1.168 199 R CB -1.761 28.489 30.300 -0.084 0.000 1.752 199 R HN 0.699 nan 8.270 nan 0.000 0.547 200 R N -1.047 119.382 120.500 -0.118 0.000 2.764 200 R HA 0.771 5.111 4.340 -0.000 0.000 0.270 200 R C -0.890 175.293 176.300 -0.194 0.000 1.014 200 R CA -0.393 55.623 56.100 -0.139 0.000 0.904 200 R CB 0.916 31.117 30.300 -0.164 0.000 1.236 200 R HN 0.076 nan 8.270 nan 0.000 0.466 201 A N 1.815 124.481 122.820 -0.257 0.000 2.511 201 A HA 0.166 4.486 4.320 -0.000 0.000 0.242 201 A C 0.895 178.212 177.584 -0.445 0.000 1.069 201 A CA -0.514 51.316 52.037 -0.346 0.000 0.763 201 A CB -0.029 18.590 19.000 -0.635 0.000 1.001 201 A HN 0.831 nan 8.150 nan 0.000 0.498 202 L N 0.845 121.774 121.223 -0.491 0.000 2.017 202 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 202 L C -0.089 176.287 176.870 -0.823 0.000 1.073 202 L CA 1.440 55.811 54.840 -0.780 0.000 0.745 202 L CB -0.145 41.245 42.059 -1.114 0.000 0.894 202 L HN 0.744 nan 8.230 nan 0.000 0.432 203 F N -0.132 119.644 119.950 -0.289 0.000 2.769 203 F HA 0.311 4.838 4.527 -0.000 0.000 0.358 203 F C -2.180 173.321 175.800 -0.498 0.000 1.285 203 F CA -2.967 54.873 58.000 -0.267 0.000 1.199 203 F CB 0.339 39.300 39.000 -0.065 0.000 1.558 203 F HN -0.082 nan 8.300 nan 0.000 0.583 204 P HA 0.228 nan 4.420 nan 0.000 0.225 204 P C 0.442 177.465 177.300 -0.462 0.000 1.830 204 P CA 0.262 62.516 63.100 -1.410 0.000 1.051 204 P CB 0.746 31.592 31.700 -1.424 0.000 1.929 205 G N 1.245 110.001 108.800 -0.074 0.000 2.477 205 G HA2 0.223 4.183 3.960 -0.000 0.000 0.304 205 G HA3 0.223 4.183 3.960 -0.000 0.000 0.304 205 G C 0.253 175.279 174.900 0.211 0.000 1.175 205 G CA -0.441 44.698 45.100 0.066 0.000 0.907 205 G HN 0.193 nan 8.290 nan 0.000 0.509 206 D N -1.069 119.392 120.400 0.101 0.000 2.417 206 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 206 D C 1.034 177.359 176.300 0.042 0.000 1.075 206 D CA 0.592 54.652 54.000 0.100 0.000 0.851 206 D CB 0.740 41.578 40.800 0.063 0.000 0.976 206 D HN 0.419 nan 8.370 nan 0.000 0.505 207 S N -0.656 115.046 115.700 0.004 0.000 2.720 207 S HA 0.288 4.758 4.470 -0.000 0.000 0.287 207 S C 0.833 175.403 174.600 -0.049 0.000 1.168 207 S CA -0.770 57.415 58.200 -0.025 0.000 0.832 207 S CB 2.350 65.519 63.200 -0.051 0.000 1.166 207 S HN -0.188 nan 8.310 nan 0.000 0.493 208 E N -0.173 119.994 120.200 -0.055 0.000 2.085 208 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 208 E C 1.531 178.035 176.600 -0.161 0.000 0.994 208 E CA 1.369 57.727 56.400 -0.070 0.000 0.801 208 E CB -0.285 29.391 29.700 -0.039 0.000 0.743 208 E HN 0.531 nan 8.360 nan 0.000 0.453 209 I N 1.307 121.741 120.570 -0.228 0.000 2.500 209 I HA -0.161 4.009 4.170 -0.000 0.000 0.252 209 I C 1.802 177.556 176.117 -0.605 0.000 1.142 209 I CA 1.099 62.131 61.300 -0.447 0.000 1.451 209 I CB 0.067 37.801 38.000 -0.444 0.000 1.093 209 I HN -0.075 nan 8.210 nan 0.000 0.430 210 D N -0.513 119.674 120.400 -0.354 0.000 2.178 210 D HA -0.237 4.403 4.640 -0.000 0.000 0.202 210 D C 2.098 178.298 176.300 -0.166 0.000 0.974 210 D CA 0.867 54.723 54.000 -0.240 0.000 0.841 210 D CB 0.082 40.816 40.800 -0.110 0.000 0.953 210 D HN 0.251 nan 8.370 nan 0.000 0.478 211 Q N 0.134 119.847 119.800 -0.145 0.000 2.020 211 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 211 Q C 2.207 178.069 176.000 -0.230 0.000 0.982 211 Q CA 1.286 57.025 55.803 -0.107 0.000 0.838 211 Q CB -0.593 28.119 28.738 -0.043 0.000 0.899 211 Q HN 0.378 nan 8.270 nan 0.000 0.423 212 L N -0.701 120.317 121.223 -0.342 0.000 2.042 212 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 212 L C 2.004 178.496 176.870 -0.629 0.000 1.076 212 L CA 1.121 55.610 54.840 -0.586 0.000 0.749 212 L CB -0.326 41.278 42.059 -0.759 0.000 0.893 212 L HN 0.301 nan 8.230 nan 0.000 0.432 213 F N -0.074 119.519 119.950 -0.595 0.000 2.367 213 F HA -0.079 4.449 4.527 0.001 0.000 0.298 213 F C 2.640 178.183 175.800 -0.429 0.000 1.094 213 F CA 0.798 58.526 58.000 -0.454 0.000 1.409 213 F CB -0.698 38.174 39.000 -0.213 0.000 1.064 213 F HN -0.008 nan 8.300 nan 0.000 0.528 214 R N 0.091 120.506 120.500 -0.142 0.000 2.075 214 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 214 R C 2.255 178.451 176.300 -0.175 0.000 1.126 214 R CA 1.364 57.382 56.100 -0.137 0.000 0.963 214 R CB -0.457 29.817 30.300 -0.043 0.000 0.858 214 R HN 0.221 nan 8.270 nan 0.000 0.435 215 I N 0.074 120.388 120.570 -0.427 0.000 2.163 215 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 215 I C 1.782 177.984 176.117 0.142 0.000 1.085 215 I CA 1.282 62.258 61.300 -0.540 0.000 1.347 215 I CB -0.324 37.380 38.000 -0.492 0.000 1.044 215 I HN 0.068 nan 8.210 nan 0.000 0.408 216 F N 0.939 120.907 119.950 0.028 0.000 2.216 216 F HA -0.125 4.402 4.527 0.000 0.000 0.300 216 F C 2.655 178.477 175.800 0.036 0.000 1.085 216 F CA 1.118 59.223 58.000 0.175 0.000 1.326 216 F CB -1.118 38.044 39.000 0.270 0.000 1.027 216 F HN -0.002 nan 8.300 nan 0.000 0.497 217 R N -0.595 119.806 120.500 -0.164 0.000 2.092 217 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 217 R C 2.031 178.270 176.300 -0.102 0.000 1.119 217 R CA 1.809 57.611 56.100 -0.496 0.000 0.970 217 R CB -0.231 29.669 30.300 -0.667 0.000 0.864 217 R HN 0.181 nan 8.270 nan 0.000 0.440 218 T N 0.217 114.809 114.554 0.064 0.000 2.866 218 T HA 0.086 4.436 4.350 -0.000 0.000 0.250 218 T C 1.519 176.366 174.700 0.244 0.000 1.033 218 T CA 0.602 62.805 62.100 0.171 0.000 1.145 218 T CB 0.160 69.227 68.868 0.332 0.000 0.866 218 T HN 0.108 nan 8.240 nan 0.000 0.434 219 L N 0.471 121.878 121.223 0.306 0.000 2.567 219 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 219 L C 1.135 178.219 176.870 0.357 0.000 1.119 219 L CA -0.145 54.892 54.840 0.328 0.000 0.871 219 L CB -0.441 41.780 42.059 0.270 0.000 1.036 219 L HN 0.465 nan 8.230 nan 0.000 0.459 220 G N 0.348 109.346 108.800 0.330 0.000 2.719 220 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 220 G C -0.241 174.750 174.900 0.152 0.000 1.201 220 G CA -0.841 44.412 45.100 0.255 0.000 0.768 220 G HN -0.054 nan 8.290 nan 0.000 0.629 221 T N 4.543 119.105 114.554 0.014 0.000 2.902 221 T HA 0.447 4.796 4.350 -0.000 0.000 0.301 221 T C -1.461 172.950 174.700 -0.482 0.000 1.012 221 T CA 0.380 62.209 62.100 -0.452 0.000 1.151 221 T CB 0.995 69.690 68.868 -0.289 0.000 0.946 221 T HN 0.627 nan 8.240 nan 0.000 0.542 222 P HA 0.352 nan 4.420 nan 0.000 0.279 222 P C -0.987 176.115 177.300 -0.330 0.000 1.239 222 P CA -0.573 62.170 63.100 -0.595 0.000 0.789 222 P CB 0.863 32.093 31.700 -0.784 0.000 0.933 223 D N -0.142 120.135 120.400 -0.205 0.000 2.553 223 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 223 D C 0.941 177.158 176.300 -0.137 0.000 1.062 223 D CA -0.728 53.168 54.000 -0.173 0.000 1.085 223 D CB 0.370 41.105 40.800 -0.108 0.000 1.350 223 D HN 0.153 nan 8.370 nan 0.000 0.575 224 E N -0.463 119.652 120.200 -0.143 0.000 2.267 224 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 224 E C 1.886 178.479 176.600 -0.013 0.000 0.998 224 E CA 0.674 57.015 56.400 -0.099 0.000 0.830 224 E CB -0.103 29.537 29.700 -0.101 0.000 0.751 224 E HN 0.324 nan 8.360 nan 0.000 0.491 225 V N 0.945 120.855 119.914 -0.006 0.000 2.283 225 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 225 V C 2.587 178.721 176.094 0.067 0.000 1.039 225 V CA 1.475 63.790 62.300 0.024 0.000 1.016 225 V CB -0.508 31.322 31.823 0.011 0.000 0.650 225 V HN 0.092 nan 8.190 nan 0.000 0.449 226 V N -2.393 117.561 119.914 0.067 0.000 2.332 226 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 226 V C 1.093 177.327 176.094 0.234 0.000 1.055 226 V CA 1.415 63.785 62.300 0.116 0.000 1.038 226 V CB -0.504 31.364 31.823 0.075 0.000 0.651 226 V HN 0.668 nan 8.190 nan 0.000 0.450 227 W N 2.312 123.593 121.300 -0.031 0.000 2.330 227 W HA 0.531 5.190 4.660 -0.000 0.000 0.286 227 W C -3.163 173.325 176.519 -0.052 0.000 1.019 227 W CA -3.620 53.716 57.345 -0.016 0.000 1.485 227 W CB 0.407 29.838 29.460 -0.049 0.000 1.457 227 W HN 0.104 nan 8.180 nan 0.000 0.359 228 P HA 0.146 nan 4.420 nan 0.000 0.259 228 P C 0.948 178.221 177.300 -0.045 0.000 1.163 228 P CA 2.618 65.757 63.100 0.064 0.000 0.760 228 P CB 0.505 32.268 31.700 0.105 0.000 0.762 229 G N 1.492 110.181 108.800 -0.186 0.000 2.176 229 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.232 229 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.232 229 G C 0.780 175.387 174.900 -0.488 0.000 0.986 229 G CA 0.178 45.130 45.100 -0.248 0.000 0.643 229 G HN 0.434 nan 8.290 nan 0.000 0.522 230 V N -0.295 119.165 119.914 -0.757 0.000 2.358 230 V HA -0.056 4.064 4.120 -0.000 0.000 0.246 230 V C 3.005 178.536 176.094 -0.938 0.000 1.047 230 V CA 2.963 64.615 62.300 -1.080 0.000 1.035 230 V CB -1.832 29.298 31.823 -1.155 0.000 0.658 230 V HN 0.934 nan 8.190 nan 0.000 0.452 231 T N -2.361 111.644 114.554 -0.914 0.000 2.946 231 T HA -0.148 4.202 4.350 -0.000 0.000 0.271 231 T C 1.786 176.293 174.700 -0.321 0.000 1.104 231 T CA 1.713 63.295 62.100 -0.863 0.000 1.114 231 T CB -0.531 68.051 68.868 -0.477 0.000 0.867 231 T HN 0.451 nan 8.240 nan 0.000 0.513 232 S N 0.425 115.952 115.700 -0.289 0.000 2.548 232 S HA 0.367 4.837 4.470 -0.000 0.000 0.215 232 S C 0.892 175.423 174.600 -0.115 0.000 0.976 232 S CA -0.254 57.855 58.200 -0.152 0.000 0.908 232 S CB -0.284 62.835 63.200 -0.135 0.000 0.781 232 S HN 0.501 nan 8.310 nan 0.000 0.519 233 M N 1.718 121.226 119.600 -0.153 0.000 2.245 233 M HA 0.135 4.615 4.480 -0.000 0.000 0.330 233 M C -1.762 174.537 176.300 -0.001 0.000 1.098 233 M CA -1.344 53.908 55.300 -0.081 0.000 1.172 233 M CB -0.575 31.960 32.600 -0.109 0.000 1.467 233 M HN -0.164 nan 8.290 nan 0.000 0.454 234 P HA -0.091 nan 4.420 nan 0.000 0.219 234 P C 0.284 177.593 177.300 0.015 0.000 1.150 234 P CA 1.270 64.365 63.100 -0.008 0.000 0.814 234 P CB 0.237 31.920 31.700 -0.029 0.000 0.787 235 D N -3.227 117.207 120.400 0.057 0.000 2.398 235 D HA 0.035 4.675 4.640 -0.000 0.000 0.210 235 D C 0.222 176.608 176.300 0.143 0.000 1.094 235 D CA -0.243 53.807 54.000 0.084 0.000 0.839 235 D CB -0.389 40.467 40.800 0.093 0.000 0.963 235 D HN 0.192 nan 8.370 nan 0.000 0.506 236 Y N 2.031 122.337 120.300 0.009 0.000 2.497 236 Y HA 0.089 4.639 4.550 0.000 0.000 0.334 236 Y C 0.137 175.802 175.900 -0.393 0.000 1.199 236 Y CA 0.344 58.390 58.100 -0.091 0.000 1.425 236 Y CB 0.471 38.869 38.460 -0.103 0.000 1.291 236 Y HN -0.396 nan 8.280 nan 0.000 0.562 237 K N 7.539 126.726 120.400 -2.022 0.000 2.471 237 K HA 0.236 4.556 4.320 -0.000 0.000 0.252 237 K C -2.264 173.408 176.600 -1.547 0.000 0.938 237 K CA -1.887 53.497 56.287 -1.505 0.000 0.796 237 K CB 2.116 33.853 32.500 -1.272 0.000 1.161 237 K HN 0.362 nan 8.250 nan 0.000 0.425 238 P HA -0.199 nan 4.420 nan 0.000 0.221 238 P C 0.966 178.080 177.300 -0.310 0.000 1.145 238 P CA 1.176 64.054 63.100 -0.370 0.000 0.795 238 P CB 0.248 31.844 31.700 -0.173 0.000 0.775 239 S N -2.454 113.040 115.700 -0.343 0.000 2.561 239 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 239 S C 0.659 175.258 174.600 -0.002 0.000 0.977 239 S CA -0.220 57.890 58.200 -0.149 0.000 0.926 239 S CB -1.113 62.029 63.200 -0.097 0.000 0.769 239 S HN -0.156 nan 8.310 nan 0.000 0.533 240 F N 3.820 123.704 119.950 -0.111 0.000 2.612 240 F HA 0.299 4.826 4.527 -0.001 0.000 0.389 240 F C -2.032 173.632 175.800 -0.225 0.000 1.055 240 F CA -2.656 55.317 58.000 -0.045 0.000 1.232 240 F CB -0.883 38.167 39.000 0.084 0.000 1.044 240 F HN 0.081 nan 8.300 nan 0.000 0.560 241 P HA 0.005 nan 4.420 nan 0.000 0.265 241 P C -0.769 176.115 177.300 -0.693 0.000 1.187 241 P CA 0.009 62.669 63.100 -0.733 0.000 0.766 241 P CB 0.454 31.234 31.700 -1.534 0.000 0.820 242 K N 2.869 122.923 120.400 -0.576 0.000 2.292 242 K HA 0.286 4.605 4.320 -0.000 0.000 0.270 242 K C -0.450 175.912 176.600 -0.396 0.000 1.062 242 K CA -0.060 56.021 56.287 -0.345 0.000 0.916 242 K CB 0.378 32.766 32.500 -0.188 0.000 1.166 242 K HN 0.433 nan 8.250 nan 0.000 0.458 243 W N 1.324 122.600 121.300 -0.040 0.000 2.415 243 W HA 0.628 5.288 4.660 -0.001 0.000 0.355 243 W C 0.147 176.666 176.519 0.000 0.000 1.161 243 W CA -1.210 56.129 57.345 -0.010 0.000 1.315 243 W CB 1.301 30.772 29.460 0.019 0.000 1.261 243 W HN 0.398 nan 8.180 nan 0.000 0.636 244 A N 1.642 124.629 122.820 0.279 0.000 2.317 244 A HA 0.525 4.845 4.320 -0.000 0.000 0.327 244 A C 0.044 177.735 177.584 0.179 0.000 1.178 244 A CA -0.853 51.284 52.037 0.166 0.000 0.817 244 A CB 0.626 19.695 19.000 0.116 0.000 1.189 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 R N 1.110 121.701 120.500 0.152 0.000 2.543 245 R HA -0.100 4.239 4.340 -0.000 0.000 0.280 245 R C 0.725 177.102 176.300 0.128 0.000 0.885 245 R CA 1.176 57.365 56.100 0.149 0.000 1.130 245 R CB 0.066 30.438 30.300 0.119 0.000 0.871 245 R HN 0.870 nan 8.270 nan 0.000 0.424 246 Q N 2.522 122.398 119.800 0.127 0.000 2.249 246 Q HA 0.128 4.468 4.340 -0.000 0.000 0.226 246 Q C -0.706 175.359 176.000 0.108 0.000 0.983 246 Q CA -0.910 54.949 55.803 0.093 0.000 0.930 246 Q CB 0.755 29.526 28.738 0.054 0.000 1.193 246 Q HN 0.507 nan 8.270 nan 0.000 0.508 247 D N 0.678 121.119 120.400 0.069 0.000 2.368 247 D HA -0.058 4.582 4.640 -0.000 0.000 0.268 247 D C 0.000 176.348 176.300 0.079 0.000 1.298 247 D CA 0.029 54.073 54.000 0.073 0.000 0.938 247 D CB -0.011 40.807 40.800 0.030 0.000 1.101 247 D HN 0.581 nan 8.370 nan 0.000 0.509 248 F N 3.027 122.964 119.950 -0.021 0.000 2.120 248 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 248 F C 2.584 178.343 175.800 -0.067 0.000 1.095 248 F CA 1.767 59.739 58.000 -0.046 0.000 1.249 248 F CB -0.451 38.523 39.000 -0.043 0.000 0.995 248 F HN 0.461 nan 8.300 nan 0.000 0.480 249 S N -0.700 115.027 115.700 0.044 0.000 2.440 249 S HA -0.234 4.236 4.470 -0.000 0.000 0.240 249 S C 1.921 176.456 174.600 -0.107 0.000 1.014 249 S CA 1.640 59.819 58.200 -0.035 0.000 0.980 249 S CB -0.367 62.840 63.200 0.012 0.000 0.775 249 S HN 0.500 nan 8.310 nan 0.000 0.499 250 K N -0.307 120.024 120.400 -0.116 0.000 2.354 250 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 250 K C 1.537 178.019 176.600 -0.198 0.000 1.038 250 K CA 0.252 56.462 56.287 -0.127 0.000 1.052 250 K CB 0.422 32.876 32.500 -0.077 0.000 0.861 250 K HN 0.212 nan 8.250 nan 0.000 0.535 251 V N 0.837 120.567 119.914 -0.307 0.000 2.535 251 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 251 V C 0.828 176.634 176.094 -0.481 0.000 1.045 251 V CA 0.910 62.953 62.300 -0.428 0.000 1.058 251 V CB 0.492 31.941 31.823 -0.625 0.000 0.689 251 V HN 0.075 nan 8.190 nan 0.000 0.461 252 V N -2.965 116.646 119.914 -0.504 0.000 2.467 252 V HA 0.411 4.531 4.120 -0.000 0.000 0.260 252 V C -2.032 173.902 176.094 -0.266 0.000 0.963 252 V CA -1.484 60.570 62.300 -0.409 0.000 0.856 252 V CB 0.619 32.139 31.823 -0.506 0.000 1.087 252 V HN 0.146 nan 8.190 nan 0.000 0.467 253 P HA -0.053 nan 4.420 nan 0.000 0.214 253 P C -1.193 176.046 177.300 -0.101 0.000 1.163 253 P CA 2.076 65.098 63.100 -0.131 0.000 0.889 253 P CB -0.957 30.674 31.700 -0.114 0.000 0.790 254 P HA -0.041 nan 4.420 nan 0.000 0.225 254 P C 0.277 177.554 177.300 -0.038 0.000 1.148 254 P CA 0.628 63.690 63.100 -0.063 0.000 0.779 254 P CB -0.180 31.481 31.700 -0.065 0.000 0.780 255 L N 1.188 122.368 121.223 -0.072 0.000 2.397 255 L HA 0.163 4.503 4.340 -0.000 0.000 0.271 255 L C 0.717 177.595 176.870 0.013 0.000 1.148 255 L CA -0.303 54.518 54.840 -0.031 0.000 0.825 255 L CB 0.088 42.065 42.059 -0.136 0.000 1.117 255 L HN -0.020 nan 8.230 nan 0.000 0.456 256 D N 0.862 121.309 120.400 0.078 0.000 2.539 256 D HA 0.195 4.834 4.640 -0.000 0.000 0.276 256 D C 0.608 176.959 176.300 0.085 0.000 1.206 256 D CA -0.315 53.732 54.000 0.078 0.000 1.081 256 D CB 0.420 41.278 40.800 0.097 0.000 1.142 256 D HN 0.437 nan 8.370 nan 0.000 0.595 257 E N -0.663 119.587 120.200 0.084 0.000 2.150 257 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 257 E C 1.233 177.898 176.600 0.109 0.000 0.985 257 E CA 1.109 57.557 56.400 0.080 0.000 0.814 257 E CB -0.120 29.618 29.700 0.063 0.000 0.752 257 E HN 0.379 nan 8.360 nan 0.000 0.466 258 D N -0.102 120.393 120.400 0.158 0.000 2.097 258 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 258 D C 2.079 178.461 176.300 0.136 0.000 0.984 258 D CA 1.424 55.575 54.000 0.251 0.000 0.826 258 D CB -0.526 40.471 40.800 0.329 0.000 0.973 258 D HN 0.314 nan 8.370 nan 0.000 0.460 259 G N 0.683 109.505 108.800 0.035 0.000 2.450 259 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 259 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 259 G C 1.749 176.526 174.900 -0.206 0.000 1.130 259 G CA 0.287 45.109 45.100 -0.463 0.000 0.760 259 G HN 0.214 nan 8.290 nan 0.000 0.557 260 R N -0.106 120.378 120.500 -0.027 0.000 2.127 260 R HA 0.094 4.434 4.340 -0.000 0.000 0.217 260 R C 2.814 179.125 176.300 0.018 0.000 1.074 260 R CA 0.896 57.049 56.100 0.089 0.000 0.991 260 R CB -0.305 30.091 30.300 0.160 0.000 0.895 260 R HN 0.367 nan 8.270 nan 0.000 0.450 261 S N 1.123 116.835 115.700 0.021 0.000 2.368 261 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 261 S C 1.840 176.428 174.600 -0.020 0.000 1.029 261 S CA 0.969 59.202 58.200 0.056 0.000 0.988 261 S CB -0.088 63.246 63.200 0.223 0.000 0.838 261 S HN 0.183 nan 8.310 nan 0.000 0.462 262 L N 1.427 122.508 121.223 -0.237 0.000 2.027 262 L HA 0.157 4.497 4.340 -0.000 0.000 0.206 262 L C 2.062 178.838 176.870 -0.157 0.000 1.074 262 L CA 1.610 56.162 54.840 -0.479 0.000 0.745 262 L CB -0.980 40.542 42.059 -0.895 0.000 0.898 262 L HN 0.418 nan 8.230 nan 0.000 0.433 263 L N -0.440 120.770 121.223 -0.023 0.000 2.191 263 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 263 L C 2.542 179.386 176.870 -0.043 0.000 1.103 263 L CA 2.032 56.930 54.840 0.095 0.000 0.769 263 L CB -0.851 41.298 42.059 0.151 0.000 0.908 263 L HN 0.608 nan 8.230 nan 0.000 0.438 264 S N -2.389 113.190 115.700 -0.203 0.000 2.470 264 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 264 S C 1.789 176.322 174.600 -0.113 0.000 1.006 264 S CA 0.376 58.327 58.200 -0.416 0.000 0.934 264 S CB -0.316 62.501 63.200 -0.638 0.000 0.778 264 S HN 0.640 nan 8.310 nan 0.000 0.517 265 Q N 0.162 119.958 119.800 -0.006 0.000 2.269 265 Q HA 0.250 4.590 4.340 -0.000 0.000 0.201 265 Q C 1.927 177.978 176.000 0.085 0.000 0.946 265 Q CA 0.844 56.713 55.803 0.110 0.000 0.877 265 Q CB -0.196 28.582 28.738 0.067 0.000 0.963 265 Q HN 0.612 nan 8.270 nan 0.000 0.472 266 M N -0.131 119.484 119.600 0.025 0.000 2.492 266 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 266 M C 1.066 177.364 176.300 -0.004 0.000 1.090 266 M CA 0.933 56.248 55.300 0.026 0.000 1.110 266 M CB 0.409 33.010 32.600 0.001 0.000 1.407 266 M HN 0.095 nan 8.290 nan 0.000 0.470 267 L N -0.837 120.343 121.223 -0.071 0.000 2.928 267 L HA 0.186 4.526 4.340 -0.000 0.000 0.246 267 L C 0.416 177.344 176.870 0.096 0.000 1.239 267 L CA -0.335 54.373 54.840 -0.219 0.000 1.035 267 L CB -0.390 41.466 42.059 -0.339 0.000 1.360 267 L HN 0.220 nan 8.230 nan 0.000 0.529 268 H N -0.917 118.188 119.070 0.058 0.000 2.790 268 H HA -0.040 4.515 4.556 -0.000 0.000 0.358 268 H C 0.403 175.746 175.328 0.026 0.000 1.103 268 H CA 0.706 56.773 56.048 0.032 0.000 1.426 268 H CB 1.273 31.042 29.762 0.012 0.000 1.424 268 H HN 0.078 nan 8.280 nan 0.000 0.599 269 Y N 0.724 120.988 120.300 -0.060 0.000 2.200 269 Y HA -0.163 4.387 4.550 -0.001 0.000 0.290 269 Y C 1.225 176.533 175.900 -0.986 0.000 1.137 269 Y CA 1.156 59.025 58.100 -0.385 0.000 1.163 269 Y CB 0.115 38.448 38.460 -0.212 0.000 0.988 269 Y HN 0.576 nan 8.280 nan 0.000 0.518 270 D N 0.085 120.195 120.400 -0.483 0.000 2.325 270 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 270 D C -1.970 174.176 176.300 -0.257 0.000 1.196 270 D CA -2.351 51.283 54.000 -0.610 0.000 0.866 270 D CB 1.377 42.125 40.800 -0.086 0.000 1.101 270 D HN -0.029 nan 8.370 nan 0.000 0.476 271 P HA -0.147 nan 4.420 nan 0.000 0.216 271 P C 0.907 178.190 177.300 -0.029 0.000 1.153 271 P CA 0.953 64.007 63.100 -0.077 0.000 0.858 271 P CB 0.256 31.950 31.700 -0.010 0.000 0.789 272 N N -0.911 117.787 118.700 -0.004 0.000 2.364 272 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 272 N C 1.237 176.733 175.510 -0.023 0.000 1.022 272 N CA 1.089 54.144 53.050 0.007 0.000 0.883 272 N CB -0.203 38.309 38.487 0.043 0.000 0.965 272 N HN 0.174 nan 8.380 nan 0.000 0.438 273 K N 0.282 120.648 120.400 -0.058 0.000 2.380 273 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 273 K C 0.552 176.982 176.600 -0.284 0.000 1.070 273 K CA -0.182 56.004 56.287 -0.167 0.000 1.040 273 K CB 0.748 33.140 32.500 -0.180 0.000 0.903 273 K HN 0.115 nan 8.250 nan 0.000 0.549 274 R N 1.445 121.870 120.500 -0.124 0.000 2.543 274 R HA 0.178 4.518 4.340 -0.000 0.000 0.277 274 R C -0.024 176.258 176.300 -0.030 0.000 1.074 274 R CA -0.128 55.945 56.100 -0.044 0.000 1.076 274 R CB 0.328 30.664 30.300 0.061 0.000 0.993 274 R HN 0.032 nan 8.270 nan 0.000 0.459 275 I N 3.374 123.942 120.570 -0.004 0.000 2.634 275 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 275 I C 0.333 176.487 176.117 0.062 0.000 1.124 275 I CA 0.257 61.572 61.300 0.025 0.000 1.417 275 I CB 0.922 38.953 38.000 0.051 0.000 1.396 275 I HN 0.844 nan 8.210 nan 0.000 0.571 276 S N 5.784 121.527 115.700 0.071 0.000 2.624 276 S HA 0.321 4.791 4.470 -0.000 0.000 0.263 276 S C 1.134 175.808 174.600 0.123 0.000 1.287 276 S CA -0.123 58.142 58.200 0.107 0.000 0.990 276 S CB 1.551 64.814 63.200 0.104 0.000 0.950 276 S HN 0.806 nan 8.310 nan 0.000 0.561 277 A N 1.125 124.038 122.820 0.154 0.000 1.933 277 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 277 A C 2.222 179.852 177.584 0.076 0.000 1.175 277 A CA 1.666 53.759 52.037 0.093 0.000 0.628 277 A CB -0.908 18.120 19.000 0.046 0.000 0.814 277 A HN 0.916 nan 8.150 nan 0.000 0.444 278 K N -0.507 119.950 120.400 0.094 0.000 2.009 278 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 278 K C 2.193 178.857 176.600 0.106 0.000 1.049 278 K CA 1.335 57.673 56.287 0.085 0.000 0.929 278 K CB -0.306 32.248 32.500 0.090 0.000 0.714 278 K HN 0.410 nan 8.250 nan 0.000 0.440 279 A N 0.558 123.447 122.820 0.114 0.000 2.015 279 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 279 A C 2.128 179.826 177.584 0.190 0.000 1.163 279 A CA 1.598 53.714 52.037 0.131 0.000 0.646 279 A CB -0.448 18.616 19.000 0.106 0.000 0.806 279 A HN 0.433 nan 8.150 nan 0.000 0.448 280 A N -0.359 122.578 122.820 0.195 0.000 2.014 280 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 280 A C 1.985 179.829 177.584 0.434 0.000 1.163 280 A CA 1.059 53.259 52.037 0.272 0.000 0.652 280 A CB -0.459 18.658 19.000 0.194 0.000 0.808 280 A HN 0.461 nan 8.150 nan 0.000 0.449 281 L N -1.029 120.369 121.223 0.292 0.000 2.201 281 L HA -0.118 4.221 4.340 -0.000 0.000 0.212 281 L C 2.754 179.876 176.870 0.420 0.000 1.105 281 L CA 0.882 55.910 54.840 0.315 0.000 0.775 281 L CB -0.251 41.872 42.059 0.108 0.000 0.913 281 L HN 0.417 nan 8.230 nan 0.000 0.440 282 A N -2.262 120.752 122.820 0.323 0.000 2.178 282 A HA -0.069 4.251 4.320 -0.000 0.000 0.211 282 A C 1.038 178.787 177.584 0.275 0.000 1.157 282 A CA -0.013 52.176 52.037 0.255 0.000 0.780 282 A CB -0.519 18.579 19.000 0.163 0.000 0.828 282 A HN 0.293 nan 8.150 nan 0.000 0.476 283 H N 1.228 120.451 119.070 0.256 0.000 2.928 283 H HA 0.068 4.624 4.556 -0.000 0.000 0.338 283 H C -1.549 173.856 175.328 0.129 0.000 1.047 283 H CA -1.004 55.145 56.048 0.168 0.000 1.435 283 H CB 1.186 31.036 29.762 0.146 0.000 1.428 283 H HN 0.103 nan 8.280 nan 0.000 0.590 284 P HA -0.183 nan 4.420 nan 0.000 0.226 284 P C 1.375 178.755 177.300 0.134 0.000 1.146 284 P CA 0.706 63.842 63.100 0.060 0.000 0.773 284 P CB -0.274 31.401 31.700 -0.043 0.000 0.772 285 F N 0.101 120.098 119.950 0.077 0.000 2.333 285 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 285 F C 1.237 176.794 175.800 -0.405 0.000 1.083 285 F CA 1.020 58.876 58.000 -0.241 0.000 1.395 285 F CB -0.450 38.236 39.000 -0.523 0.000 1.056 285 F HN -0.252 nan 8.300 nan 0.000 0.529 286 F N -0.229 119.716 119.950 -0.008 0.000 2.641 286 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 286 F C 2.004 177.637 175.800 -0.278 0.000 1.098 286 F CA -0.079 57.766 58.000 -0.258 0.000 1.318 286 F CB -0.833 38.048 39.000 -0.199 0.000 1.035 286 F HN -0.026 nan 8.300 nan 0.000 0.551 287 Q N 0.753 120.512 119.800 -0.067 0.000 2.123 287 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 287 Q C 1.067 177.008 176.000 -0.098 0.000 0.966 287 Q CA 1.478 57.249 55.803 -0.054 0.000 0.845 287 Q CB 0.068 28.789 28.738 -0.028 0.000 0.907 287 Q HN 0.339 nan 8.270 nan 0.000 0.439 288 D N -0.443 119.875 120.400 -0.138 0.000 2.722 288 D HA 0.017 4.657 4.640 -0.000 0.000 0.239 288 D C -0.319 175.879 176.300 -0.170 0.000 1.249 288 D CA -0.209 53.711 54.000 -0.135 0.000 0.830 288 D CB -0.070 40.659 40.800 -0.119 0.000 1.025 288 D HN 0.015 nan 8.370 nan 0.000 0.486 289 V N 1.573 121.359 119.914 -0.214 0.000 2.555 289 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 289 V C 0.482 176.473 176.094 -0.173 0.000 1.044 289 V CA 0.378 62.533 62.300 -0.243 0.000 1.026 289 V CB 0.923 32.469 31.823 -0.461 0.000 0.981 289 V HN 0.564 nan 8.190 nan 0.000 0.480 290 T N 3.336 117.821 114.554 -0.115 0.000 2.768 290 T HA 0.509 4.859 4.350 -0.000 0.000 0.268 290 T C -0.313 174.369 174.700 -0.029 0.000 0.969 290 T CA -0.782 61.279 62.100 -0.065 0.000 1.008 290 T CB 1.425 70.261 68.868 -0.052 0.000 1.371 290 T HN 0.586 nan 8.240 nan 0.000 0.587 291 K N 2.151 122.546 120.400 -0.009 0.000 2.679 291 K HA 0.395 4.715 4.320 -0.000 0.000 0.188 291 K C -2.594 174.005 176.600 -0.001 0.000 1.055 291 K CA -1.800 54.495 56.287 0.013 0.000 1.006 291 K CB 0.501 33.022 32.500 0.035 0.000 1.317 291 K HN 0.456 nan 8.250 nan 0.000 0.584 292 P HA 0.039 nan 4.420 nan 0.000 0.276 292 P C -0.275 177.014 177.300 -0.018 0.000 1.244 292 P CA -0.645 62.442 63.100 -0.022 0.000 0.801 292 P CB 0.987 32.665 31.700 -0.036 0.000 1.006 293 V N -0.591 119.321 119.914 -0.002 0.000 2.607 293 V HA 0.492 4.612 4.120 -0.000 0.000 0.289 293 V C -2.214 173.889 176.094 0.014 0.000 1.053 293 V CA -1.837 60.464 62.300 0.003 0.000 0.996 293 V CB 0.279 32.103 31.823 0.002 0.000 0.995 293 V HN 0.485 nan 8.190 nan 0.000 0.476 294 P HA 0.179 nan 4.420 nan 0.000 0.275 294 P C -0.788 176.578 177.300 0.110 0.000 1.228 294 P CA -0.132 63.001 63.100 0.056 0.000 0.786 294 P CB 0.436 31.994 31.700 -0.238 0.000 0.927 295 H N 3.813 122.993 119.070 0.184 0.000 2.969 295 H HA 0.150 4.705 4.556 -0.000 0.000 0.269 295 H C 0.014 175.512 175.328 0.284 0.000 1.223 295 H CA -0.344 55.808 56.048 0.172 0.000 1.400 295 H CB 0.092 29.933 29.762 0.133 0.000 1.500 295 H HN 0.141 nan 8.280 nan 0.000 0.486 296 L N 0.000 121.274 121.223 0.085 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.971 54.840 0.219 0.000 0.813 296 L CB 0.000 42.166 42.059 0.178 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502