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 3m8y_1_C DATA FIRST_RESID 3 DATA SEQUENCE KYKRIFLVVM DSVGIGEAPD AEQFGDLGSD TIGHIAEHMN GLQMPNMVKL DATA SEQUENCE GLGNIREMKG ISKVEKPLGY YTKMQEKSTG KDXMTGHWEI MGLYIDTPFQ DATA SEQUENCE VFPEGFPKEL LDELEEKTGR KIIGNKPASG TEILDELGQE QMETGSLIVY DATA SEQUENCE TSADSVLQIA AHEEVVPLDE LYKICKIARE LTLDEKYMVG RVIARPFVGE DATA SEQUENCE PGNFTRTPNR HDYALKPFGR TVMNELKDSD YDVIAIGKIS DIYDGEGVTE DATA SEQUENCE SLRTKSNMDG MDKLVDTLNM DFTGLSFLNL VDFDALFGHR RDPQGYGEAL DATA SEQUENCE QEYDARLPEV FAKLKEDDLL LITADHGNDP IHPGTDHTRE YVPLLAYSPS DATA SEQUENCE MKEGGQELPL RQTFADIGAT VAENFGVKMP EYGTSFLNEL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.238 176.600 -0.604 0.000 0.988 3 K CA 0.000 56.020 56.287 -0.444 0.000 0.838 3 K CB 0.000 32.188 32.500 -0.520 0.000 1.064 4 Y N 2.108 122.252 120.300 -0.259 0.000 2.352 4 Y HA 0.335 4.886 4.550 0.001 0.000 0.339 4 Y C 1.014 176.795 175.900 -0.198 0.000 0.992 4 Y CA -0.580 57.394 58.100 -0.211 0.000 1.100 4 Y CB 1.979 40.312 38.460 -0.212 0.000 1.192 4 Y HN -0.052 nan 8.280 nan 0.000 0.458 5 K N 2.341 122.796 120.400 0.091 0.000 2.057 5 K HA 0.070 4.390 4.320 0.001 0.000 0.206 5 K C -0.205 176.516 176.600 0.202 0.000 1.050 5 K CA 1.174 57.540 56.287 0.132 0.000 0.935 5 K CB 0.287 32.818 32.500 0.051 0.000 0.715 5 K HN 0.683 nan 8.250 nan 0.000 0.439 6 R N 0.361 120.914 120.500 0.090 0.000 2.686 6 R HA 0.451 4.792 4.340 0.001 0.000 0.283 6 R C -0.945 175.370 176.300 0.025 0.000 0.978 6 R CA -0.633 55.441 56.100 -0.042 0.000 0.897 6 R CB 2.019 32.020 30.300 -0.498 0.000 1.192 6 R HN 0.019 nan 8.270 nan 0.000 0.457 7 I N 2.841 123.423 120.570 0.020 0.000 2.406 7 I HA 0.343 4.513 4.170 0.001 0.000 0.290 7 I C -0.921 175.106 176.117 -0.149 0.000 0.999 7 I CA -0.686 60.605 61.300 -0.016 0.000 1.124 7 I CB 1.282 39.307 38.000 0.043 0.000 1.289 7 I HN 0.397 nan 8.210 nan 0.000 0.441 8 F N 6.960 126.981 119.950 0.119 0.000 2.361 8 F HA 0.404 4.932 4.527 0.000 0.000 0.364 8 F C -0.223 175.633 175.800 0.094 0.000 1.117 8 F CA -0.683 57.407 58.000 0.150 0.000 1.071 8 F CB 1.306 40.408 39.000 0.171 0.000 1.188 8 F HN 0.232 nan 8.300 nan 0.000 0.464 9 L N 5.541 126.873 121.223 0.181 0.000 2.280 9 L HA 0.696 5.036 4.340 0.001 0.000 0.287 9 L C -1.116 175.902 176.870 0.247 0.000 1.023 9 L CA -0.567 54.317 54.840 0.073 0.000 0.819 9 L CB 1.256 43.128 42.059 -0.312 0.000 1.212 9 L HN 0.318 nan 8.230 nan 0.000 0.420 10 V N 6.168 126.220 119.914 0.230 0.000 2.378 10 V HA 0.407 4.528 4.120 0.001 0.000 0.288 10 V C -0.301 175.908 176.094 0.192 0.000 1.016 10 V CA -0.701 61.752 62.300 0.256 0.000 0.840 10 V CB 1.745 33.713 31.823 0.243 0.000 0.994 10 V HN 0.480 nan 8.190 nan 0.000 0.431 11 V N 6.745 126.801 119.914 0.237 0.000 2.334 11 V HA 0.322 4.443 4.120 0.001 0.000 0.267 11 V C 0.376 176.515 176.094 0.074 0.000 1.040 11 V CA -0.277 62.099 62.300 0.126 0.000 0.866 11 V CB 1.115 33.041 31.823 0.172 0.000 1.019 11 V HN 0.854 nan 8.190 nan 0.000 0.468 12 M N 4.322 123.899 119.600 -0.038 0.000 2.455 12 M HA 0.194 4.674 4.480 0.001 0.000 0.331 12 M C 0.307 176.572 176.300 -0.058 0.000 1.481 12 M CA 0.135 55.383 55.300 -0.086 0.000 1.362 12 M CB -0.166 32.173 32.600 -0.434 0.000 1.564 12 M HN 0.506 nan 8.290 nan 0.000 0.458 13 D N 2.967 123.439 120.400 0.120 0.000 2.434 13 D HA -0.030 4.611 4.640 0.001 0.000 0.252 13 D C 0.718 176.961 176.300 -0.095 0.000 1.185 13 D CA 1.146 55.148 54.000 0.005 0.000 0.886 13 D CB 0.672 41.527 40.800 0.092 0.000 1.148 13 D HN 0.951 nan 8.370 nan 0.000 0.483 14 S N 1.073 116.509 115.700 -0.439 0.000 2.929 14 S HA -0.214 4.257 4.470 0.001 0.000 0.271 14 S C 0.270 174.776 174.600 -0.156 0.000 1.295 14 S CA 0.785 58.712 58.200 -0.455 0.000 1.277 14 S CB -2.045 61.071 63.200 -0.141 0.000 1.557 14 S HN 0.283 nan 8.310 nan 0.000 0.666 15 V N 2.841 122.647 119.914 -0.181 0.000 2.157 15 V HA 0.566 4.687 4.120 0.001 0.000 0.241 15 V C 1.479 177.462 176.094 -0.185 0.000 1.349 15 V CA 0.191 62.379 62.300 -0.188 0.000 1.319 15 V CB -0.600 31.011 31.823 -0.354 0.000 1.421 15 V HN 0.717 nan 8.190 nan 0.000 0.501 16 G N 2.435 111.147 108.800 -0.147 0.000 2.537 16 G HA2 0.517 4.478 3.960 0.001 0.000 0.273 16 G HA3 0.517 4.478 3.960 0.001 0.000 0.273 16 G C 0.009 174.851 174.900 -0.097 0.000 1.189 16 G CA -0.462 44.576 45.100 -0.104 0.000 0.881 16 G HN 0.615 nan 8.290 nan 0.000 0.535 17 I N 0.709 121.256 120.570 -0.039 0.000 3.326 17 I HA 0.500 4.670 4.170 0.001 0.000 0.336 17 I C 0.447 176.571 176.117 0.012 0.000 1.543 17 I CA 0.489 61.765 61.300 -0.040 0.000 1.013 17 I CB -0.225 37.746 38.000 -0.047 0.000 1.468 17 I HN 0.986 nan 8.210 nan 0.000 0.515 18 G N 1.886 110.695 108.800 0.015 0.000 2.592 18 G HA2 -0.103 3.857 3.960 0.001 0.000 0.685 18 G HA3 -0.103 3.857 3.960 0.001 0.000 0.685 18 G C -0.569 174.399 174.900 0.113 0.000 1.278 18 G CA -0.472 44.654 45.100 0.044 0.000 0.822 18 G HN 0.549 nan 8.290 nan 0.000 0.652 19 E N 0.988 121.222 120.200 0.056 0.000 2.608 19 E HA 0.409 4.759 4.350 0.001 0.000 0.259 19 E C 0.891 177.461 176.600 -0.050 0.000 0.951 19 E CA 0.274 56.680 56.400 0.010 0.000 0.945 19 E CB 0.825 30.547 29.700 0.036 0.000 0.916 19 E HN 1.679 nan 8.360 nan 0.000 0.477 20 A N 4.319 126.997 122.820 -0.237 0.000 2.327 20 A HA 0.220 4.540 4.320 0.001 0.000 0.255 20 A C -1.462 175.969 177.584 -0.254 0.000 1.099 20 A CA -1.129 50.590 52.037 -0.530 0.000 0.801 20 A CB -0.126 18.605 19.000 -0.449 0.000 1.062 20 A HN 0.706 nan 8.150 nan 0.000 0.496 21 P HA -0.066 nan 4.420 nan 0.000 0.223 21 P C 0.090 177.391 177.300 0.001 0.000 1.151 21 P CA 1.477 64.556 63.100 -0.036 0.000 0.787 21 P CB 0.012 31.715 31.700 0.006 0.000 0.788 22 D N -1.512 118.888 120.400 -0.001 0.000 2.427 22 D HA 0.195 4.835 4.640 0.001 0.000 0.224 22 D C 1.351 177.766 176.300 0.191 0.000 1.157 22 D CA -0.409 53.651 54.000 0.099 0.000 0.828 22 D CB -0.724 40.169 40.800 0.155 0.000 0.974 22 D HN -0.014 nan 8.370 nan 0.000 0.498 23 A N 0.694 123.574 122.820 0.100 0.000 2.019 23 A HA -0.212 4.109 4.320 0.001 0.000 0.219 23 A C 2.065 179.754 177.584 0.176 0.000 1.164 23 A CA 1.103 53.215 52.037 0.125 0.000 0.644 23 A CB -0.481 18.544 19.000 0.042 0.000 0.805 23 A HN 0.248 nan 8.150 nan 0.000 0.449 24 E N 0.015 120.290 120.200 0.125 0.000 2.106 24 E HA -0.218 4.133 4.350 0.001 0.000 0.192 24 E C 2.030 178.670 176.600 0.067 0.000 0.984 24 E CA 1.312 57.766 56.400 0.089 0.000 0.806 24 E CB -0.197 29.537 29.700 0.057 0.000 0.750 24 E HN 0.784 nan 8.360 nan 0.000 0.458 25 Q N -1.094 118.738 119.800 0.053 0.000 2.170 25 Q HA -0.119 4.221 4.340 0.001 0.000 0.203 25 Q C 1.318 177.179 176.000 -0.232 0.000 0.976 25 Q CA 1.230 56.959 55.803 -0.123 0.000 0.858 25 Q CB -0.029 28.563 28.738 -0.243 0.000 0.907 25 Q HN 0.260 nan 8.270 nan 0.000 0.433 26 F N -1.217 118.730 119.950 -0.005 0.000 2.693 26 F HA 0.270 4.797 4.527 0.001 0.000 0.303 26 F C 1.225 177.038 175.800 0.023 0.000 1.097 26 F CA 0.257 58.255 58.000 -0.004 0.000 1.330 26 F CB 0.801 39.791 39.000 -0.015 0.000 1.067 26 F HN 0.041 nan 8.300 nan 0.000 0.565 27 G N 0.765 109.662 108.800 0.163 0.000 2.221 27 G HA2 -0.287 3.674 3.960 0.001 0.000 0.265 27 G HA3 -0.287 3.674 3.960 0.001 0.000 0.265 27 G C 0.379 175.419 174.900 0.233 0.000 1.041 27 G CA 0.557 45.750 45.100 0.156 0.000 0.807 27 G HN 0.371 nan 8.290 nan 0.000 0.502 28 D N -0.370 120.155 120.400 0.208 0.000 2.469 28 D HA 0.152 4.792 4.640 0.001 0.000 0.215 28 D C 1.628 178.038 176.300 0.183 0.000 1.154 28 D CA -0.306 53.800 54.000 0.177 0.000 0.832 28 D CB 0.220 41.043 40.800 0.038 0.000 1.008 28 D HN 0.498 nan 8.370 nan 0.000 0.506 29 L N 0.544 121.867 121.223 0.167 0.000 2.678 29 L HA 0.044 4.385 4.340 0.001 0.000 0.285 29 L C 1.704 178.674 176.870 0.167 0.000 1.233 29 L CA 1.068 55.989 54.840 0.135 0.000 0.920 29 L CB 0.067 42.188 42.059 0.103 0.000 1.176 29 L HN 0.302 nan 8.230 nan 0.000 0.495 30 G N 1.657 110.543 108.800 0.143 0.000 2.195 30 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 30 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 30 G C 0.317 175.359 174.900 0.237 0.000 0.984 30 G CA 0.173 45.378 45.100 0.175 0.000 0.633 30 G HN 0.830 nan 8.290 nan 0.000 0.525 31 S N -0.045 115.767 115.700 0.186 0.000 2.564 31 S HA 0.519 4.990 4.470 0.001 0.000 0.278 31 S C -0.343 174.258 174.600 0.001 0.000 1.333 31 S CA 0.592 58.878 58.200 0.143 0.000 1.048 31 S CB 2.081 65.262 63.200 -0.032 0.000 0.900 31 S HN 0.749 nan 8.310 nan 0.000 0.505 32 D N 1.459 121.798 120.400 -0.102 0.000 2.362 32 D HA 0.211 4.852 4.640 0.001 0.000 0.228 32 D C 0.691 176.813 176.300 -0.296 0.000 1.326 32 D CA -0.357 53.458 54.000 -0.309 0.000 0.927 32 D CB 0.576 41.021 40.800 -0.591 0.000 1.501 32 D HN 0.473 nan 8.370 nan 0.000 0.519 33 T N 2.333 116.784 114.554 -0.173 0.000 2.588 33 T HA -0.065 4.286 4.350 0.001 0.000 0.261 33 T C 2.109 176.649 174.700 -0.267 0.000 1.069 33 T CA 1.246 63.228 62.100 -0.197 0.000 1.172 33 T CB -0.089 68.662 68.868 -0.195 0.000 0.863 33 T HN 0.474 nan 8.240 nan 0.000 0.408 34 I N 1.237 121.660 120.570 -0.246 0.000 2.226 34 I HA -0.102 4.068 4.170 0.001 0.000 0.245 34 I C 2.914 178.931 176.117 -0.167 0.000 1.100 34 I CA 1.345 62.513 61.300 -0.220 0.000 1.374 34 I CB -0.816 37.083 38.000 -0.169 0.000 1.057 34 I HN 0.344 nan 8.210 nan 0.000 0.413 35 G N -0.320 108.369 108.800 -0.184 0.000 2.422 35 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 35 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 35 G C 1.414 176.262 174.900 -0.088 0.000 1.146 35 G CA 0.808 45.809 45.100 -0.165 0.000 0.769 35 G HN 0.485 nan 8.290 nan 0.000 0.547 36 H N -0.562 118.475 119.070 -0.056 0.000 2.482 36 H HA 0.219 4.776 4.556 0.001 0.000 0.286 36 H C 2.482 177.794 175.328 -0.027 0.000 1.017 36 H CA 0.101 56.132 56.048 -0.029 0.000 1.322 36 H CB 0.273 30.022 29.762 -0.021 0.000 1.426 36 H HN 0.309 nan 8.280 nan 0.000 0.546 37 I N 0.612 121.191 120.570 0.015 0.000 2.286 37 I HA -0.197 3.973 4.170 0.001 0.000 0.245 37 I C 2.704 178.841 176.117 0.034 0.000 1.104 37 I CA 0.767 62.053 61.300 -0.023 0.000 1.397 37 I CB -0.195 37.686 38.000 -0.198 0.000 1.072 37 I HN 0.271 nan 8.210 nan 0.000 0.417 38 A N 0.683 123.500 122.820 -0.005 0.000 1.883 38 A HA -0.269 4.051 4.320 0.001 0.000 0.217 38 A C 2.218 179.818 177.584 0.028 0.000 1.186 38 A CA 1.995 54.033 52.037 0.000 0.000 0.624 38 A CB -0.711 18.273 19.000 -0.027 0.000 0.822 38 A HN 0.442 nan 8.150 nan 0.000 0.444 39 E N -1.611 118.623 120.200 0.057 0.000 2.058 39 E HA -0.275 4.076 4.350 0.001 0.000 0.194 39 E C 1.988 178.626 176.600 0.063 0.000 0.997 39 E CA 1.591 58.031 56.400 0.066 0.000 0.801 39 E CB -0.314 29.453 29.700 0.112 0.000 0.746 39 E HN 0.878 nan 8.360 nan 0.000 0.450 40 H N 0.027 119.106 119.070 0.015 0.000 2.353 40 H HA -0.059 4.497 4.556 0.001 0.000 0.300 40 H C 1.682 177.012 175.328 0.003 0.000 1.090 40 H CA 1.535 57.587 56.048 0.008 0.000 1.327 40 H CB 0.168 29.936 29.762 0.010 0.000 1.383 40 H HN 0.045 nan 8.280 nan 0.000 0.508 41 M N 0.202 119.808 119.600 0.010 0.000 2.659 41 M HA -0.015 4.465 4.480 0.001 0.000 0.243 41 M C 0.711 176.973 176.300 -0.064 0.000 1.111 41 M CA 0.440 55.719 55.300 -0.036 0.000 1.070 41 M CB -1.038 31.580 32.600 0.029 0.000 1.525 41 M HN 0.346 nan 8.290 nan 0.000 0.517 42 N N 2.403 121.065 118.700 -0.062 0.000 2.705 42 N HA -0.131 4.610 4.740 0.001 0.000 0.255 42 N C -0.062 175.430 175.510 -0.031 0.000 1.008 42 N CA 1.280 54.302 53.050 -0.046 0.000 0.742 42 N CB -1.041 37.409 38.487 -0.061 0.000 0.906 42 N HN 0.740 nan 8.380 nan 0.000 0.541 43 G N -0.453 108.335 108.800 -0.021 0.000 2.992 43 G HA2 0.053 4.013 3.960 0.001 0.000 0.677 43 G HA3 0.053 4.013 3.960 0.001 0.000 0.677 43 G C -0.875 174.017 174.900 -0.013 0.000 1.191 43 G CA -0.378 44.711 45.100 -0.019 0.000 1.178 43 G HN 0.478 nan 8.290 nan 0.000 0.506 44 L N 1.602 122.818 121.223 -0.012 0.000 2.331 44 L HA 0.582 4.922 4.340 0.001 0.000 0.278 44 L C 0.675 177.539 176.870 -0.008 0.000 1.106 44 L CA 0.119 54.956 54.840 -0.006 0.000 0.824 44 L CB 1.072 43.124 42.059 -0.013 0.000 1.142 44 L HN 0.594 nan 8.230 nan 0.000 0.443 45 Q N 6.181 125.981 119.800 -0.001 0.000 2.466 45 Q HA 0.435 4.776 4.340 0.001 0.000 0.242 45 Q C -0.797 175.203 176.000 -0.001 0.000 1.046 45 Q CA 0.253 56.053 55.803 -0.005 0.000 0.841 45 Q CB 0.781 29.516 28.738 -0.005 0.000 1.193 45 Q HN 0.605 nan 8.270 nan 0.000 0.508 46 M N 3.361 122.957 119.600 -0.007 0.000 2.693 46 M HA 0.219 4.699 4.480 0.001 0.000 0.224 46 M C -1.928 174.361 176.300 -0.018 0.000 1.149 46 M CA -1.562 53.734 55.300 -0.007 0.000 0.622 46 M CB 1.186 33.794 32.600 0.013 0.000 1.443 46 M HN 0.232 nan 8.290 nan 0.000 0.431 47 P HA -0.143 nan 4.420 nan 0.000 0.218 47 P C 0.415 177.709 177.300 -0.010 0.000 1.148 47 P CA 1.748 64.835 63.100 -0.022 0.000 0.822 47 P CB 0.066 31.755 31.700 -0.019 0.000 0.784 48 N N -1.075 117.629 118.700 0.006 0.000 2.171 48 N HA -0.017 4.723 4.740 0.001 0.000 0.184 48 N C 1.948 177.512 175.510 0.091 0.000 1.021 48 N CA 0.964 54.065 53.050 0.086 0.000 0.854 48 N CB -0.410 38.114 38.487 0.061 0.000 0.994 48 N HN -0.028 nan 8.380 nan 0.000 0.426 49 M N 0.334 119.954 119.600 0.034 0.000 2.175 49 M HA -0.047 4.434 4.480 0.001 0.000 0.264 49 M C 1.900 178.189 176.300 -0.018 0.000 1.063 49 M CA 0.872 56.195 55.300 0.039 0.000 1.119 49 M CB -0.634 31.998 32.600 0.054 0.000 1.377 49 M HN 0.035 nan 8.290 nan 0.000 0.415 50 V N 0.656 120.548 119.914 -0.038 0.000 2.287 50 V HA -0.298 3.823 4.120 0.001 0.000 0.248 50 V C 2.334 178.366 176.094 -0.104 0.000 1.053 50 V CA 1.737 63.992 62.300 -0.075 0.000 1.027 50 V CB -0.685 31.099 31.823 -0.065 0.000 0.646 50 V HN 0.463 nan 8.190 nan 0.000 0.447 51 K N -0.328 120.015 120.400 -0.094 0.000 2.103 51 K HA -0.165 4.155 4.320 0.001 0.000 0.207 51 K C 2.046 178.520 176.600 -0.211 0.000 1.048 51 K CA 1.431 57.628 56.287 -0.149 0.000 0.930 51 K CB -0.326 32.080 32.500 -0.156 0.000 0.716 51 K HN 0.371 nan 8.250 nan 0.000 0.444 52 L N -0.803 120.310 121.223 -0.183 0.000 2.201 52 L HA -0.073 4.268 4.340 0.001 0.000 0.212 52 L C 1.230 178.027 176.870 -0.122 0.000 1.105 52 L CA 1.032 55.761 54.840 -0.185 0.000 0.775 52 L CB -0.077 41.942 42.059 -0.067 0.000 0.913 52 L HN 0.554 nan 8.230 nan 0.000 0.440 53 G N -0.983 107.723 108.800 -0.156 0.000 2.147 53 G HA2 -0.211 3.750 3.960 0.001 0.000 0.128 53 G HA3 -0.211 3.750 3.960 0.001 0.000 0.128 53 G C 0.452 175.182 174.900 -0.282 0.000 1.026 53 G CA 0.073 45.004 45.100 -0.282 0.000 0.693 53 G HN 0.127 nan 8.290 nan 0.000 0.499 54 L N 1.293 122.423 121.223 -0.154 0.000 2.042 54 L HA 0.236 4.577 4.340 0.001 0.000 0.210 54 L C 2.544 179.320 176.870 -0.156 0.000 1.076 54 L CA 3.496 58.266 54.840 -0.116 0.000 0.749 54 L CB -0.670 41.351 42.059 -0.063 0.000 0.893 54 L HN 0.365 nan 8.230 nan 0.000 0.432 55 G N -0.950 107.747 108.800 -0.172 0.000 2.443 55 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 55 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 55 G C 1.394 176.160 174.900 -0.223 0.000 1.131 55 G CA 0.710 45.710 45.100 -0.166 0.000 0.775 55 G HN 0.530 nan 8.290 nan 0.000 0.547 56 N N 0.508 118.983 118.700 -0.375 0.000 2.270 56 N HA -0.032 4.708 4.740 0.001 0.000 0.181 56 N C 2.181 177.467 175.510 -0.373 0.000 1.016 56 N CA 0.716 53.435 53.050 -0.552 0.000 0.870 56 N CB -0.003 37.737 38.487 -1.244 0.000 0.979 56 N HN 0.322 nan 8.380 nan 0.000 0.431 57 I N 0.347 120.760 120.570 -0.262 0.000 2.099 57 I HA -0.190 3.981 4.170 0.001 0.000 0.239 57 I C 1.191 177.263 176.117 -0.076 0.000 1.066 57 I CA 1.108 62.380 61.300 -0.047 0.000 1.324 57 I CB 0.031 38.010 38.000 -0.036 0.000 1.037 57 I HN 0.064 nan 8.210 nan 0.000 0.401 58 R N 0.567 121.006 120.500 -0.102 0.000 2.561 58 R HA 0.217 4.557 4.340 0.001 0.000 0.266 58 R C -1.301 174.943 176.300 -0.094 0.000 1.091 58 R CA -0.527 55.518 56.100 -0.092 0.000 0.927 58 R CB 1.396 31.644 30.300 -0.087 0.000 1.240 58 R HN 0.029 nan 8.270 nan 0.000 0.449 59 E N 4.563 124.714 120.200 -0.083 0.000 2.290 59 E HA 0.209 4.559 4.350 0.001 0.000 0.277 59 E C -0.379 176.183 176.600 -0.064 0.000 1.035 59 E CA 0.237 56.592 56.400 -0.076 0.000 0.873 59 E CB 1.274 30.934 29.700 -0.066 0.000 1.029 59 E HN 0.365 nan 8.360 nan 0.000 0.419 60 M N 1.571 121.134 119.600 -0.063 0.000 2.667 60 M HA 0.296 4.777 4.480 0.001 0.000 0.286 60 M C -0.430 175.844 176.300 -0.043 0.000 1.270 60 M CA -0.944 54.324 55.300 -0.054 0.000 0.826 60 M CB 1.880 34.440 32.600 -0.066 0.000 1.743 60 M HN 0.128 nan 8.290 nan 0.000 0.460 61 K N 0.652 121.033 120.400 -0.032 0.000 2.419 61 K HA 0.254 4.575 4.320 0.001 0.000 0.282 61 K C 0.810 177.393 176.600 -0.028 0.000 1.056 61 K CA 1.483 57.755 56.287 -0.025 0.000 1.035 61 K CB -0.221 32.271 32.500 -0.013 0.000 0.921 61 K HN 0.828 nan 8.250 nan 0.000 0.472 62 G N 3.788 112.570 108.800 -0.030 0.000 2.195 62 G HA2 -0.247 3.713 3.960 0.001 0.000 0.246 62 G HA3 -0.247 3.713 3.960 0.001 0.000 0.246 62 G C 0.101 174.980 174.900 -0.036 0.000 0.984 62 G CA 0.121 45.203 45.100 -0.029 0.000 0.633 62 G HN 0.603 nan 8.290 nan 0.000 0.525 63 I N 2.246 122.789 120.570 -0.044 0.000 2.537 63 I HA 0.432 4.603 4.170 0.001 0.000 0.276 63 I C -0.113 175.964 176.117 -0.067 0.000 1.063 63 I CA -0.409 60.858 61.300 -0.055 0.000 1.144 63 I CB 1.669 39.634 38.000 -0.058 0.000 1.252 63 I HN 0.049 nan 8.210 nan 0.000 0.480 64 S N 4.407 120.065 115.700 -0.070 0.000 2.638 64 S HA 0.484 4.954 4.470 0.001 0.000 0.298 64 S C -0.276 174.262 174.600 -0.104 0.000 1.111 64 S CA -0.928 57.225 58.200 -0.078 0.000 1.027 64 S CB 1.712 64.873 63.200 -0.064 0.000 1.064 64 S HN 0.584 nan 8.310 nan 0.000 0.525 65 K N 0.271 120.601 120.400 -0.116 0.000 2.258 65 K HA 0.471 4.791 4.320 0.001 0.000 0.264 65 K C -0.098 176.423 176.600 -0.133 0.000 1.007 65 K CA -0.722 55.472 56.287 -0.155 0.000 0.941 65 K CB 0.239 32.642 32.500 -0.162 0.000 0.966 65 K HN 0.357 nan 8.250 nan 0.000 0.480 66 V N -1.019 118.801 119.914 -0.156 0.000 2.994 66 V HA 0.298 4.418 4.120 0.001 0.000 0.318 66 V C 0.699 176.727 176.094 -0.108 0.000 1.085 66 V CA -0.824 61.403 62.300 -0.122 0.000 0.998 66 V CB 1.665 33.413 31.823 -0.126 0.000 1.063 66 V HN 0.881 nan 8.190 nan 0.000 0.447 67 E N 0.855 121.007 120.200 -0.081 0.000 2.107 67 E HA 0.025 4.375 4.350 0.001 0.000 0.191 67 E C 0.828 177.392 176.600 -0.061 0.000 0.982 67 E CA 1.360 57.723 56.400 -0.062 0.000 0.809 67 E CB 0.069 29.740 29.700 -0.049 0.000 0.756 67 E HN 0.760 nan 8.360 nan 0.000 0.459 68 K N 0.869 121.225 120.400 -0.073 0.000 2.646 68 K HA 0.222 4.543 4.320 0.001 0.000 0.210 68 K C -2.645 173.896 176.600 -0.098 0.000 1.020 68 K CA -1.928 54.316 56.287 -0.073 0.000 1.040 68 K CB 1.114 33.577 32.500 -0.062 0.000 1.253 68 K HN -0.107 nan 8.250 nan 0.000 0.532 69 P HA 0.009 nan 4.420 nan 0.000 0.271 69 P C 0.798 178.019 177.300 -0.131 0.000 1.216 69 P CA -0.197 62.825 63.100 -0.128 0.000 0.776 69 P CB 1.085 32.726 31.700 -0.100 0.000 0.881 70 L N 1.025 122.117 121.223 -0.219 0.000 2.042 70 L HA -0.078 4.262 4.340 0.001 0.000 0.210 70 L C 1.589 178.438 176.870 -0.036 0.000 1.076 70 L CA 2.078 56.751 54.840 -0.280 0.000 0.749 70 L CB -0.727 40.843 42.059 -0.816 0.000 0.893 70 L HN 0.577 nan 8.230 nan 0.000 0.432 71 G N -3.236 105.561 108.800 -0.005 0.000 3.105 71 G HA2 0.442 4.403 3.960 0.001 0.000 0.277 71 G HA3 0.442 4.403 3.960 0.001 0.000 0.277 71 G C -1.635 173.322 174.900 0.096 0.000 1.375 71 G CA -0.615 44.598 45.100 0.189 0.000 0.962 71 G HN -0.168 nan 8.290 nan 0.000 0.541 72 Y N -0.531 119.831 120.300 0.104 0.000 2.300 72 Y HA 0.511 5.062 4.550 0.001 0.000 0.328 72 Y C 0.035 175.953 175.900 0.030 0.000 1.270 72 Y CA 0.292 58.386 58.100 -0.010 0.000 1.352 72 Y CB 1.343 39.744 38.460 -0.099 0.000 1.286 72 Y HN 0.615 nan 8.280 nan 0.000 0.536 73 Y N -1.571 118.757 120.300 0.045 0.000 2.521 73 Y HA 0.721 5.271 4.550 0.001 0.000 0.332 73 Y C -0.693 175.166 175.900 -0.068 0.000 1.121 73 Y CA -1.016 57.062 58.100 -0.036 0.000 1.037 73 Y CB 1.781 40.209 38.460 -0.053 0.000 1.330 73 Y HN 0.682 nan 8.280 nan 0.000 0.452 74 T N 0.981 115.566 114.554 0.051 0.000 2.648 74 T HA 0.392 4.742 4.350 0.001 0.000 0.300 74 T C -1.942 172.741 174.700 -0.029 0.000 1.751 74 T CA -1.037 61.053 62.100 -0.017 0.000 0.959 74 T CB 1.357 70.147 68.868 -0.129 0.000 1.888 74 T HN 0.755 nan 8.240 nan 0.000 0.480 75 K N 0.831 121.197 120.400 -0.055 0.000 2.238 75 K HA 0.747 5.068 4.320 0.001 0.000 0.239 75 K C -0.691 175.944 176.600 0.058 0.000 0.987 75 K CA -0.941 55.326 56.287 -0.035 0.000 0.857 75 K CB 1.625 34.020 32.500 -0.175 0.000 1.154 75 K HN 0.470 nan 8.250 nan 0.000 0.439 76 M N 1.804 121.503 119.600 0.165 0.000 2.321 76 M HA 0.237 4.718 4.480 0.001 0.000 0.315 76 M C -0.717 175.917 176.300 0.557 0.000 1.052 76 M CA -0.688 54.796 55.300 0.306 0.000 0.936 76 M CB 2.137 34.853 32.600 0.193 0.000 1.639 76 M HN 0.514 nan 8.290 nan 0.000 0.433 77 Q N 2.509 122.589 119.800 0.466 0.000 2.257 77 Q HA 0.251 4.591 4.340 0.001 0.000 0.255 77 Q C -0.852 175.166 176.000 0.029 0.000 0.920 77 Q CA -0.344 55.612 55.803 0.255 0.000 0.927 77 Q CB 1.561 30.407 28.738 0.180 0.000 1.229 77 Q HN 0.673 nan 8.270 nan 0.000 0.433 78 E N 3.507 123.521 120.200 -0.310 0.000 2.290 78 E HA -0.011 4.339 4.350 0.001 0.000 0.277 78 E C 0.220 176.607 176.600 -0.355 0.000 1.035 78 E CA 0.039 55.933 56.400 -0.844 0.000 0.873 78 E CB 0.853 30.035 29.700 -0.863 0.000 1.029 78 E HN 0.607 nan 8.360 nan 0.000 0.419 79 K N 2.356 122.603 120.400 -0.254 0.000 2.211 79 K HA 0.065 4.385 4.320 0.001 0.000 0.201 79 K C 0.134 176.809 176.600 0.125 0.000 1.052 79 K CA 0.134 56.401 56.287 -0.034 0.000 0.973 79 K CB 0.339 32.831 32.500 -0.012 0.000 0.766 79 K HN 0.404 nan 8.250 nan 0.000 0.466 80 S N 0.564 116.287 115.700 0.038 0.000 2.584 80 S HA -0.038 4.433 4.470 0.001 0.000 0.270 80 S C 1.116 175.728 174.600 0.019 0.000 1.346 80 S CA 0.107 58.304 58.200 -0.004 0.000 1.018 80 S CB 1.444 64.584 63.200 -0.100 0.000 0.899 80 S HN 0.469 nan 8.310 nan 0.000 0.542 81 T N -0.964 113.591 114.554 0.002 0.000 3.113 81 T HA 0.235 4.585 4.350 0.001 0.000 0.256 81 T C 0.726 175.568 174.700 0.236 0.000 1.131 81 T CA 0.204 62.378 62.100 0.123 0.000 1.074 81 T CB -0.190 68.690 68.868 0.020 0.000 0.944 81 T HN 0.597 nan 8.240 nan 0.000 0.516 82 G N 0.894 109.766 108.800 0.120 0.000 2.454 82 G HA2 0.554 4.515 3.960 0.001 0.000 0.329 82 G HA3 0.554 4.515 3.960 0.001 0.000 0.329 82 G C 0.057 174.967 174.900 0.017 0.000 1.177 82 G CA -1.137 44.049 45.100 0.143 0.000 0.951 82 G HN 0.381 nan 8.290 nan 0.000 0.485 83 K N -0.442 119.959 120.400 0.002 0.000 2.414 83 K HA 0.182 4.502 4.320 0.001 0.000 0.204 83 K C 0.057 176.657 176.600 -0.000 0.000 1.026 83 K CA -0.378 55.860 56.287 -0.081 0.000 1.108 83 K CB 0.364 32.735 32.500 -0.215 0.000 0.855 83 K HN 0.600 nan 8.250 nan 0.000 0.517 87 T N 0.903 115.157 114.554 -0.501 0.000 2.624 87 T HA -0.163 4.187 4.350 0.001 0.000 0.268 87 T C 1.576 176.281 174.700 0.007 0.000 1.041 87 T CA 2.286 64.281 62.100 -0.176 0.000 1.159 87 T CB -0.767 68.086 68.868 -0.025 0.000 0.863 87 T HN 0.641 nan 8.240 nan 0.000 0.434 88 G N 0.724 109.584 108.800 0.099 0.000 2.446 88 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 88 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 88 G C 1.379 176.475 174.900 0.327 0.000 1.168 88 G CA 0.744 46.023 45.100 0.298 0.000 0.771 88 G HN 0.579 nan 8.290 nan 0.000 0.551 89 H N -1.205 117.965 119.070 0.166 0.000 2.428 89 H HA -0.048 4.508 4.556 0.001 0.000 0.296 89 H C 2.412 178.053 175.328 0.521 0.000 1.062 89 H CA 1.148 57.362 56.048 0.277 0.000 1.350 89 H CB 0.070 29.808 29.762 -0.041 0.000 1.403 89 H HN 0.442 nan 8.280 nan 0.000 0.533 90 W N 1.597 123.044 121.300 0.244 0.000 2.388 90 W HA -0.055 4.606 4.660 0.001 0.000 0.294 90 W C 2.420 179.104 176.519 0.276 0.000 1.212 90 W CA 0.301 57.806 57.345 0.268 0.000 1.271 90 W CB -0.856 28.667 29.460 0.104 0.000 1.126 90 W HN 0.305 nan 8.180 nan 0.000 0.535 91 E N 0.516 120.988 120.200 0.454 0.000 2.047 91 E HA -0.190 4.160 4.350 0.001 0.000 0.191 91 E C 2.119 178.957 176.600 0.397 0.000 0.987 91 E CA 1.618 58.228 56.400 0.349 0.000 0.799 91 E CB -0.442 29.385 29.700 0.211 0.000 0.752 91 E HN 0.121 nan 8.360 nan 0.000 0.449 92 I N 0.658 121.501 120.570 0.456 0.000 2.185 92 I HA -0.295 3.876 4.170 0.001 0.000 0.246 92 I C 1.875 178.174 176.117 0.302 0.000 1.088 92 I CA 0.956 62.475 61.300 0.364 0.000 1.347 92 I CB -0.086 38.098 38.000 0.308 0.000 1.041 92 I HN 0.290 nan 8.210 nan 0.000 0.415 93 M N -0.023 119.808 119.600 0.385 0.000 2.551 93 M HA 0.226 4.707 4.480 0.001 0.000 0.252 93 M C 1.229 177.670 176.300 0.235 0.000 1.219 93 M CA 0.525 55.990 55.300 0.275 0.000 0.978 93 M CB -0.248 32.527 32.600 0.291 0.000 1.533 93 M HN 0.446 nan 8.290 nan 0.000 0.474 94 G N 0.255 109.215 108.800 0.266 0.000 2.192 94 G HA2 -0.162 3.798 3.960 0.001 0.000 0.193 94 G HA3 -0.162 3.798 3.960 0.001 0.000 0.193 94 G C 0.068 175.170 174.900 0.336 0.000 0.999 94 G CA -0.483 44.773 45.100 0.260 0.000 0.659 94 G HN 0.402 nan 8.290 nan 0.000 0.503 95 L N -0.103 121.313 121.223 0.321 0.000 2.416 95 L HA 0.715 5.055 4.340 0.001 0.000 0.262 95 L C 0.164 177.136 176.870 0.169 0.000 1.093 95 L CA -1.345 53.678 54.840 0.305 0.000 0.801 95 L CB 1.130 43.373 42.059 0.307 0.000 1.191 95 L HN 0.162 nan 8.230 nan 0.000 0.459 96 Y N 2.413 122.602 120.300 -0.185 0.000 2.331 96 Y HA 0.496 5.046 4.550 0.001 0.000 0.334 96 Y C -0.868 174.984 175.900 -0.080 0.000 0.960 96 Y CA -1.108 56.764 58.100 -0.380 0.000 1.130 96 Y CB 0.969 38.755 38.460 -1.123 0.000 1.164 96 Y HN 0.199 nan 8.280 nan 0.000 0.458 97 I N 6.916 127.161 120.570 -0.541 0.000 2.354 97 I HA 0.219 4.389 4.170 0.001 0.000 0.286 97 I C -0.071 175.673 176.117 -0.622 0.000 1.007 97 I CA -0.537 60.554 61.300 -0.348 0.000 1.167 97 I CB 1.307 39.299 38.000 -0.015 0.000 1.320 97 I HN 0.742 nan 8.210 nan 0.000 0.458 98 D N 2.325 122.391 120.400 -0.557 0.000 2.398 98 D HA -0.036 4.605 4.640 0.001 0.000 0.210 98 D C 0.640 176.829 176.300 -0.186 0.000 1.094 98 D CA 0.076 53.848 54.000 -0.380 0.000 0.839 98 D CB 0.280 40.910 40.800 -0.283 0.000 0.963 98 D HN 0.439 nan 8.370 nan 0.000 0.506 99 T N -0.244 114.212 114.554 -0.163 0.000 3.149 99 T HA 0.464 4.814 4.350 0.001 0.000 0.373 99 T C -2.716 171.873 174.700 -0.185 0.000 1.364 99 T CA -1.788 60.217 62.100 -0.158 0.000 1.110 99 T CB 1.391 70.138 68.868 -0.201 0.000 1.127 99 T HN -0.137 nan 8.240 nan 0.000 0.576 100 P HA 0.290 nan 4.420 nan 0.000 0.275 100 P C -0.465 176.744 177.300 -0.152 0.000 1.228 100 P CA -0.666 62.365 63.100 -0.115 0.000 0.786 100 P CB 0.516 32.202 31.700 -0.023 0.000 0.927 101 F N 1.087 121.027 119.950 -0.017 0.000 2.538 101 F HA 0.055 4.583 4.527 0.001 0.000 0.371 101 F C 1.658 177.425 175.800 -0.054 0.000 1.087 101 F CA 0.347 58.340 58.000 -0.012 0.000 1.250 101 F CB 0.257 39.219 39.000 -0.064 0.000 1.110 101 F HN 0.130 nan 8.300 nan 0.000 0.570 102 Q N 3.368 123.241 119.800 0.121 0.000 2.288 102 Q HA 0.389 4.730 4.340 0.001 0.000 0.254 102 Q C -0.278 175.555 176.000 -0.278 0.000 0.932 102 Q CA -0.548 55.155 55.803 -0.167 0.000 0.902 102 Q CB 1.880 30.454 28.738 -0.272 0.000 1.203 102 Q HN 0.555 nan 8.270 nan 0.000 0.415 103 V N -0.768 118.878 119.914 -0.447 0.000 2.713 103 V HA 0.637 4.758 4.120 0.001 0.000 0.307 103 V C -0.613 175.046 176.094 -0.725 0.000 1.052 103 V CA -0.805 61.261 62.300 -0.389 0.000 0.967 103 V CB 0.950 32.645 31.823 -0.214 0.000 1.019 103 V HN 0.571 nan 8.190 nan 0.000 0.459 104 F N 3.415 123.235 119.950 -0.217 0.000 2.691 104 F HA 0.504 5.031 4.527 0.001 0.000 0.371 104 F C -1.698 173.938 175.800 -0.273 0.000 1.159 104 F CA -1.692 56.113 58.000 -0.325 0.000 1.174 104 F CB 1.861 40.418 39.000 -0.738 0.000 1.419 104 F HN 0.409 nan 8.300 nan 0.000 0.514 105 P HA -0.044 nan 4.420 nan 0.000 0.231 105 P C 0.236 177.519 177.300 -0.028 0.000 1.168 105 P CA 1.062 64.136 63.100 -0.044 0.000 0.779 105 P CB 0.430 32.107 31.700 -0.038 0.000 0.844 106 E N -0.208 119.980 120.200 -0.019 0.000 2.651 106 E HA 0.406 4.756 4.350 0.001 0.000 0.208 106 E C 0.616 177.206 176.600 -0.017 0.000 0.997 106 E CA -0.222 56.174 56.400 -0.007 0.000 1.020 106 E CB 0.386 30.090 29.700 0.008 0.000 1.052 106 E HN 0.134 nan 8.360 nan 0.000 0.465 107 G N 0.870 109.622 108.800 -0.080 0.000 2.757 107 G HA2 -0.258 3.702 3.960 0.001 0.000 0.638 107 G HA3 -0.258 3.702 3.960 0.001 0.000 0.638 107 G C -0.595 174.149 174.900 -0.261 0.000 1.344 107 G CA -0.981 44.019 45.100 -0.167 0.000 0.855 107 G HN 0.124 nan 8.290 nan 0.000 0.537 108 F N 1.078 120.936 119.950 -0.152 0.000 2.371 108 F HA 0.545 5.073 4.527 0.001 0.000 0.329 108 F C -1.235 174.446 175.800 -0.197 0.000 1.107 108 F CA -1.436 56.328 58.000 -0.394 0.000 1.137 108 F CB 0.967 39.638 39.000 -0.549 0.000 1.214 108 F HN 0.288 nan 8.300 nan 0.000 0.536 109 P HA 0.055 nan 4.420 nan 0.000 0.269 109 P C 0.470 177.743 177.300 -0.046 0.000 1.215 109 P CA -0.300 62.819 63.100 0.032 0.000 0.780 109 P CB 0.732 32.507 31.700 0.124 0.000 0.898 110 K N 1.583 121.980 120.400 -0.006 0.000 2.103 110 K HA -0.228 4.093 4.320 0.001 0.000 0.207 110 K C 1.739 178.308 176.600 -0.052 0.000 1.048 110 K CA 1.563 57.837 56.287 -0.022 0.000 0.930 110 K CB -0.017 32.485 32.500 0.004 0.000 0.716 110 K HN 0.503 nan 8.250 nan 0.000 0.444 111 E N 0.446 120.624 120.200 -0.036 0.000 2.077 111 E HA -0.209 4.142 4.350 0.001 0.000 0.193 111 E C 2.033 178.544 176.600 -0.149 0.000 0.989 111 E CA 0.864 57.248 56.400 -0.027 0.000 0.800 111 E CB -0.004 29.757 29.700 0.101 0.000 0.746 111 E HN 0.179 nan 8.360 nan 0.000 0.452 112 L N 0.887 121.865 121.223 -0.409 0.000 2.017 112 L HA -0.150 4.190 4.340 0.001 0.000 0.208 112 L C 2.090 178.770 176.870 -0.316 0.000 1.073 112 L CA 1.609 56.101 54.840 -0.579 0.000 0.745 112 L CB -0.438 41.013 42.059 -1.012 0.000 0.894 112 L HN 0.195 nan 8.230 nan 0.000 0.432 113 L N -0.687 120.389 121.223 -0.246 0.000 2.141 113 L HA -0.162 4.179 4.340 0.001 0.000 0.209 113 L C 2.191 178.993 176.870 -0.114 0.000 1.094 113 L CA 0.949 55.688 54.840 -0.169 0.000 0.763 113 L CB -0.883 41.106 42.059 -0.116 0.000 0.908 113 L HN 0.270 nan 8.230 nan 0.000 0.437 114 D N 0.170 120.515 120.400 -0.093 0.000 2.117 114 D HA -0.210 4.430 4.640 0.001 0.000 0.197 114 D C 2.092 178.357 176.300 -0.058 0.000 0.987 114 D CA 1.175 55.140 54.000 -0.059 0.000 0.829 114 D CB 0.067 40.845 40.800 -0.037 0.000 0.961 114 D HN 0.335 nan 8.370 nan 0.000 0.460 115 E N -0.431 119.726 120.200 -0.072 0.000 2.106 115 E HA -0.125 4.226 4.350 0.001 0.000 0.192 115 E C 2.004 178.561 176.600 -0.071 0.000 0.984 115 E CA 0.194 56.559 56.400 -0.057 0.000 0.806 115 E CB 0.009 29.683 29.700 -0.043 0.000 0.750 115 E HN 0.038 nan 8.360 nan 0.000 0.458 116 L N 1.476 122.636 121.223 -0.105 0.000 2.046 116 L HA -0.173 4.167 4.340 0.001 0.000 0.208 116 L C 1.825 178.648 176.870 -0.078 0.000 1.077 116 L CA 1.787 56.563 54.840 -0.107 0.000 0.747 116 L CB -0.241 41.728 42.059 -0.151 0.000 0.896 116 L HN 0.113 nan 8.230 nan 0.000 0.432 117 E N -0.835 119.324 120.200 -0.069 0.000 2.051 117 E HA -0.224 4.126 4.350 0.001 0.000 0.192 117 E C 2.035 178.613 176.600 -0.038 0.000 0.991 117 E CA 1.197 57.568 56.400 -0.049 0.000 0.799 117 E CB -0.114 29.561 29.700 -0.042 0.000 0.748 117 E HN 0.452 nan 8.360 nan 0.000 0.449 118 E N 0.498 120.677 120.200 -0.036 0.000 2.204 118 E HA -0.147 4.203 4.350 0.001 0.000 0.195 118 E C 1.784 178.368 176.600 -0.026 0.000 0.990 118 E CA 0.771 57.155 56.400 -0.027 0.000 0.821 118 E CB 0.177 29.864 29.700 -0.022 0.000 0.750 118 E HN 0.082 nan 8.360 nan 0.000 0.477 119 K N -0.474 119.906 120.400 -0.034 0.000 2.262 119 K HA 0.006 4.326 4.320 0.001 0.000 0.200 119 K C 2.028 178.609 176.600 -0.032 0.000 1.049 119 K CA 1.229 57.496 56.287 -0.032 0.000 0.979 119 K CB 0.191 32.667 32.500 -0.040 0.000 0.773 119 K HN 0.210 nan 8.250 nan 0.000 0.474 120 T N -3.832 110.700 114.554 -0.037 0.000 2.990 120 T HA 0.182 4.533 4.350 0.001 0.000 0.249 120 T C 1.349 176.033 174.700 -0.027 0.000 1.039 120 T CA 0.697 62.777 62.100 -0.034 0.000 1.036 120 T CB 0.460 69.303 68.868 -0.041 0.000 0.994 120 T HN 0.225 nan 8.240 nan 0.000 0.489 121 G N 1.883 110.667 108.800 -0.026 0.000 2.143 121 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 121 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 121 G C -0.012 174.876 174.900 -0.021 0.000 0.991 121 G CA 0.051 45.139 45.100 -0.021 0.000 0.689 121 G HN 0.739 nan 8.290 nan 0.000 0.522 122 R N -0.256 120.229 120.500 -0.024 0.000 2.686 122 R HA 0.523 4.863 4.340 0.001 0.000 0.286 122 R C 0.136 176.422 176.300 -0.023 0.000 0.969 122 R CA -0.983 55.104 56.100 -0.021 0.000 0.898 122 R CB 1.664 31.951 30.300 -0.021 0.000 1.183 122 R HN 0.159 nan 8.270 nan 0.000 0.456 123 K N 1.457 121.847 120.400 -0.017 0.000 2.219 123 K HA 0.208 4.528 4.320 0.001 0.000 0.258 123 K C -0.156 176.434 176.600 -0.017 0.000 1.008 123 K CA -0.099 56.177 56.287 -0.017 0.000 0.928 123 K CB 0.499 32.992 32.500 -0.011 0.000 0.983 123 K HN 0.264 nan 8.250 nan 0.000 0.484 124 I N 2.729 123.288 120.570 -0.020 0.000 2.377 124 I HA 0.329 4.499 4.170 0.001 0.000 0.293 124 I C -0.033 176.084 176.117 -0.001 0.000 0.987 124 I CA -0.339 60.952 61.300 -0.016 0.000 1.185 124 I CB 1.218 39.195 38.000 -0.037 0.000 1.341 124 I HN 0.463 nan 8.210 nan 0.000 0.455 125 I N 2.043 122.620 120.570 0.012 0.000 3.002 125 I HA 0.979 5.150 4.170 0.001 0.000 0.310 125 I C 0.708 176.844 176.117 0.031 0.000 1.087 125 I CA -0.462 60.847 61.300 0.015 0.000 1.017 125 I CB 1.877 39.881 38.000 0.008 0.000 1.226 125 I HN 0.730 nan 8.210 nan 0.000 0.443 126 G N 3.504 112.318 108.800 0.023 0.000 4.933 126 G HA2 -0.377 3.583 3.960 0.001 0.000 0.285 126 G HA3 -0.377 3.583 3.960 0.001 0.000 0.285 126 G C 0.392 175.330 174.900 0.062 0.000 1.596 126 G CA 0.701 45.821 45.100 0.033 0.000 1.081 126 G HN 1.538 nan 8.290 nan 0.000 0.710 127 N N 0.600 119.369 118.700 0.115 0.000 2.714 127 N HA -0.158 4.582 4.740 0.001 0.000 0.253 127 N C -0.092 175.476 175.510 0.097 0.000 1.024 127 N CA 2.563 55.701 53.050 0.147 0.000 0.726 127 N CB -1.163 37.387 38.487 0.105 0.000 0.908 127 N HN 1.332 nan 8.380 nan 0.000 0.542 128 K N -2.232 118.234 120.400 0.111 0.000 2.555 128 K HA 0.671 4.991 4.320 0.001 0.000 0.279 128 K C -3.294 173.358 176.600 0.087 0.000 0.986 128 K CA -2.072 54.248 56.287 0.055 0.000 0.880 128 K CB 1.401 33.921 32.500 0.033 0.000 1.474 128 K HN -0.199 nan 8.250 nan 0.000 0.433 129 P HA 0.189 nan 4.420 nan 0.000 0.268 129 P C -1.307 176.041 177.300 0.079 0.000 1.204 129 P CA 0.012 63.150 63.100 0.063 0.000 0.768 129 P CB 0.971 32.681 31.700 0.016 0.000 0.842 130 A N 1.946 124.848 122.820 0.136 0.000 2.597 130 A HA 0.583 4.904 4.320 0.001 0.000 0.292 130 A C -0.343 177.295 177.584 0.090 0.000 1.057 130 A CA -0.517 51.552 52.037 0.053 0.000 0.674 130 A CB 0.669 19.626 19.000 -0.071 0.000 1.278 130 A HN 0.470 nan 8.150 nan 0.000 0.416 131 S N 0.278 115.981 115.700 0.005 0.000 2.592 131 S HA 0.485 4.956 4.470 0.001 0.000 0.271 131 S C 1.310 175.866 174.600 -0.074 0.000 1.326 131 S CA 0.271 58.480 58.200 0.015 0.000 1.024 131 S CB 1.167 64.361 63.200 -0.009 0.000 0.921 131 S HN 2.064 nan 8.310 nan 0.000 0.527 132 G N 1.268 110.070 108.800 0.004 0.000 2.442 132 G HA2 -0.149 3.812 3.960 0.001 0.000 0.219 132 G HA3 -0.149 3.812 3.960 0.001 0.000 0.219 132 G C 1.214 176.010 174.900 -0.173 0.000 1.141 132 G CA 1.232 46.283 45.100 -0.082 0.000 0.763 132 G HN 0.752 nan 8.290 nan 0.000 0.554 133 T N 1.195 115.690 114.554 -0.098 0.000 2.674 133 T HA -0.109 4.241 4.350 0.001 0.000 0.265 133 T C 2.305 176.938 174.700 -0.111 0.000 1.039 133 T CA 1.692 63.742 62.100 -0.084 0.000 1.150 133 T CB -0.266 68.579 68.868 -0.039 0.000 0.864 133 T HN 0.777 nan 8.240 nan 0.000 0.427 134 E N 0.573 120.704 120.200 -0.115 0.000 2.150 134 E HA -0.073 4.278 4.350 0.001 0.000 0.193 134 E C 2.188 178.687 176.600 -0.168 0.000 0.985 134 E CA 0.792 57.126 56.400 -0.110 0.000 0.814 134 E CB -0.427 29.226 29.700 -0.080 0.000 0.752 134 E HN 0.398 nan 8.360 nan 0.000 0.466 135 I N 1.075 121.474 120.570 -0.285 0.000 2.439 135 I HA -0.153 4.018 4.170 0.001 0.000 0.251 135 I C 2.120 178.017 176.117 -0.366 0.000 1.139 135 I CA 0.912 61.986 61.300 -0.377 0.000 1.438 135 I CB 0.079 37.658 38.000 -0.701 0.000 1.085 135 I HN 0.150 nan 8.210 nan 0.000 0.427 136 L N -0.445 120.536 121.223 -0.403 0.000 2.072 136 L HA -0.143 4.198 4.340 0.001 0.000 0.205 136 L C 2.109 178.878 176.870 -0.169 0.000 1.079 136 L CA 0.953 55.497 54.840 -0.492 0.000 0.752 136 L CB -0.971 40.730 42.059 -0.597 0.000 0.906 136 L HN 0.174 nan 8.230 nan 0.000 0.436 137 D N 0.248 120.616 120.400 -0.053 0.000 2.116 137 D HA -0.253 4.388 4.640 0.001 0.000 0.193 137 D C 2.045 178.357 176.300 0.021 0.000 0.998 137 D CA 1.495 55.518 54.000 0.038 0.000 0.836 137 D CB 0.012 40.810 40.800 -0.004 0.000 0.951 137 D HN 0.368 nan 8.370 nan 0.000 0.449 138 E N -0.386 119.785 120.200 -0.048 0.000 2.046 138 E HA -0.045 4.305 4.350 0.001 0.000 0.190 138 E C 1.655 178.233 176.600 -0.036 0.000 0.982 138 E CA 0.576 56.952 56.400 -0.040 0.000 0.800 138 E CB 0.180 29.841 29.700 -0.065 0.000 0.756 138 E HN 0.215 nan 8.360 nan 0.000 0.449 139 L N -1.018 120.150 121.223 -0.092 0.000 2.966 139 L HA 0.319 4.660 4.340 0.001 0.000 0.262 139 L C 1.974 178.775 176.870 -0.116 0.000 1.165 139 L CA 0.116 54.907 54.840 -0.083 0.000 0.978 139 L CB 0.878 42.881 42.059 -0.092 0.000 1.337 139 L HN 0.146 nan 8.230 nan 0.000 0.563 140 G N 0.055 108.712 108.800 -0.238 0.000 2.446 140 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 140 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 140 G C 1.352 176.184 174.900 -0.113 0.000 1.168 140 G CA 0.831 45.610 45.100 -0.535 0.000 0.771 140 G HN 0.366 nan 8.290 nan 0.000 0.551 141 Q N -0.144 119.767 119.800 0.186 0.000 2.079 141 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 141 Q C 2.426 178.499 176.000 0.121 0.000 0.974 141 Q CA 1.514 57.473 55.803 0.260 0.000 0.840 141 Q CB -0.215 28.668 28.738 0.242 0.000 0.898 141 Q HN 0.666 nan 8.270 nan 0.000 0.430 142 E N -0.242 120.000 120.200 0.071 0.000 2.085 142 E HA -0.260 4.091 4.350 0.001 0.000 0.194 142 E C 2.117 178.740 176.600 0.038 0.000 0.994 142 E CA 0.991 57.416 56.400 0.041 0.000 0.801 142 E CB 0.036 29.750 29.700 0.023 0.000 0.743 142 E HN 0.309 nan 8.360 nan 0.000 0.453 143 Q N 0.508 120.336 119.800 0.046 0.000 2.030 143 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 143 Q C 2.174 178.203 176.000 0.049 0.000 0.986 143 Q CA 1.858 57.701 55.803 0.066 0.000 0.843 143 Q CB -0.294 28.531 28.738 0.145 0.000 0.904 143 Q HN 0.408 nan 8.270 nan 0.000 0.420 144 M N 0.042 119.677 119.600 0.058 0.000 2.149 144 M HA -0.209 4.272 4.480 0.001 0.000 0.261 144 M C 2.007 178.298 176.300 -0.015 0.000 1.064 144 M CA 1.951 57.246 55.300 -0.008 0.000 1.102 144 M CB -0.265 32.340 32.600 0.009 0.000 1.369 144 M HN 0.146 nan 8.290 nan 0.000 0.408 145 E N 0.090 120.298 120.200 0.014 0.000 2.230 145 E HA -0.101 4.249 4.350 0.001 0.000 0.192 145 E C 1.685 178.284 176.600 -0.001 0.000 0.987 145 E CA 1.745 58.148 56.400 0.006 0.000 0.841 145 E CB 0.093 29.805 29.700 0.020 0.000 0.783 145 E HN 0.513 nan 8.360 nan 0.000 0.481 146 T N -4.758 109.798 114.554 0.003 0.000 3.000 146 T HA 0.338 4.688 4.350 0.001 0.000 0.248 146 T C 1.687 176.384 174.700 -0.005 0.000 1.034 146 T CA 0.387 62.487 62.100 -0.000 0.000 1.060 146 T CB 0.350 69.221 68.868 0.004 0.000 0.983 146 T HN 0.337 nan 8.240 nan 0.000 0.482 147 G N 1.305 110.102 108.800 -0.005 0.000 2.179 147 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 147 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 147 G C 0.260 175.159 174.900 -0.002 0.000 0.977 147 G CA 0.196 45.290 45.100 -0.010 0.000 0.641 147 G HN 0.755 nan 8.290 nan 0.000 0.533 148 S N 0.182 115.885 115.700 0.005 0.000 2.568 148 S HA 0.466 4.936 4.470 0.001 0.000 0.282 148 S C 0.773 175.385 174.600 0.019 0.000 1.338 148 S CA -0.107 58.098 58.200 0.007 0.000 1.045 148 S CB 0.729 63.934 63.200 0.008 0.000 0.873 148 S HN 0.451 nan 8.310 nan 0.000 0.516 149 L N 3.132 124.363 121.223 0.013 0.000 2.290 149 L HA 0.396 4.737 4.340 0.001 0.000 0.284 149 L C -0.127 176.770 176.870 0.044 0.000 1.078 149 L CA -0.288 54.569 54.840 0.028 0.000 0.815 149 L CB 0.323 42.382 42.059 0.001 0.000 1.162 149 L HN 0.543 nan 8.230 nan 0.000 0.435 150 I N 4.282 124.902 120.570 0.084 0.000 2.347 150 I HA 0.104 4.275 4.170 0.001 0.000 0.294 150 I C -0.267 175.955 176.117 0.175 0.000 1.090 150 I CA -0.136 61.226 61.300 0.104 0.000 1.314 150 I CB 0.682 38.726 38.000 0.073 0.000 1.423 150 I HN 0.261 nan 8.210 nan 0.000 0.503 151 V N 8.358 128.355 119.914 0.139 0.000 2.370 151 V HA 0.441 4.561 4.120 0.001 0.000 0.283 151 V C -0.457 175.802 176.094 0.276 0.000 1.023 151 V CA -0.470 61.897 62.300 0.112 0.000 0.857 151 V CB 0.944 32.740 31.823 -0.045 0.000 0.985 151 V HN 0.635 nan 8.190 nan 0.000 0.443 152 Y N 2.174 122.531 120.300 0.096 0.000 2.689 152 Y HA 0.871 5.422 4.550 0.001 0.000 0.333 152 Y C -0.519 175.514 175.900 0.222 0.000 1.190 152 Y CA -0.920 57.270 58.100 0.150 0.000 1.063 152 Y CB 2.095 40.586 38.460 0.052 0.000 1.294 152 Y HN 0.428 nan 8.280 nan 0.000 0.466 153 T N 0.485 115.162 114.554 0.205 0.000 2.887 153 T HA 0.634 4.984 4.350 0.001 0.000 0.292 153 T C -0.522 174.217 174.700 0.065 0.000 1.087 153 T CA -0.031 62.117 62.100 0.080 0.000 1.009 153 T CB 1.298 70.204 68.868 0.063 0.000 1.203 153 T HN 1.154 nan 8.240 nan 0.000 0.518 154 S N 1.008 116.702 115.700 -0.012 0.000 2.618 154 S HA 0.712 5.182 4.470 0.001 0.000 0.284 154 S C 1.746 176.290 174.600 -0.093 0.000 1.102 154 S CA 0.012 58.187 58.200 -0.042 0.000 0.984 154 S CB 0.260 63.400 63.200 -0.099 0.000 1.280 154 S HN 0.974 nan 8.310 nan 0.000 0.525 155 A N 0.056 122.764 122.820 -0.187 0.000 2.119 155 A HA 0.164 4.484 4.320 0.001 0.000 0.217 155 A C 0.621 178.045 177.584 -0.268 0.000 1.153 155 A CA 0.796 52.704 52.037 -0.215 0.000 0.692 155 A CB -0.814 18.024 19.000 -0.269 0.000 0.799 155 A HN 0.729 nan 8.150 nan 0.000 0.458 156 D N -1.081 119.140 120.400 -0.298 0.000 2.478 156 D HA 0.250 4.891 4.640 0.001 0.000 0.263 156 D C -0.062 176.157 176.300 -0.135 0.000 1.153 156 D CA -0.183 53.662 54.000 -0.259 0.000 1.038 156 D CB 1.081 41.740 40.800 -0.235 0.000 1.120 156 D HN -0.017 nan 8.370 nan 0.000 0.564 157 S N 0.620 116.249 115.700 -0.117 0.000 4.139 157 S HA 0.327 4.798 4.470 0.001 0.000 0.215 157 S C -0.390 174.229 174.600 0.032 0.000 1.390 157 S CA -0.598 57.600 58.200 -0.003 0.000 0.885 157 S CB -1.310 61.888 63.200 -0.005 0.000 1.560 157 S HN 0.287 nan 8.310 nan 0.000 0.449 158 V N 2.721 122.680 119.914 0.075 0.000 2.876 158 V HA 0.722 4.843 4.120 0.001 0.000 0.312 158 V C -0.772 175.418 176.094 0.161 0.000 1.085 158 V CA -1.190 61.142 62.300 0.055 0.000 0.945 158 V CB 1.883 33.679 31.823 -0.045 0.000 1.017 158 V HN 0.464 nan 8.190 nan 0.000 0.428 159 L N 3.334 124.589 121.223 0.053 0.000 2.319 159 L HA 0.628 4.968 4.340 0.001 0.000 0.281 159 L C -0.326 176.436 176.870 -0.179 0.000 1.005 159 L CA -0.187 54.605 54.840 -0.080 0.000 0.828 159 L CB 1.466 43.299 42.059 -0.378 0.000 1.227 159 L HN 0.904 nan 8.230 nan 0.000 0.415 160 Q N 5.956 125.586 119.800 -0.283 0.000 2.312 160 Q HA 0.594 4.934 4.340 0.001 0.000 0.263 160 Q C -1.176 174.663 176.000 -0.268 0.000 0.995 160 Q CA -0.571 55.005 55.803 -0.378 0.000 0.853 160 Q CB 3.003 31.263 28.738 -0.797 0.000 1.300 160 Q HN 0.595 nan 8.270 nan 0.000 0.448 161 I N 1.640 122.155 120.570 -0.092 0.000 2.411 161 I HA 0.518 4.689 4.170 0.001 0.000 0.284 161 I C -0.635 175.563 176.117 0.135 0.000 1.012 161 I CA -0.815 60.499 61.300 0.023 0.000 1.119 161 I CB 1.608 39.598 38.000 -0.017 0.000 1.261 161 I HN 0.571 nan 8.210 nan 0.000 0.448 162 A N 5.333 128.298 122.820 0.242 0.000 2.292 162 A HA 0.936 5.257 4.320 0.001 0.000 0.319 162 A C -0.295 177.480 177.584 0.318 0.000 1.206 162 A CA -0.353 51.876 52.037 0.319 0.000 0.835 162 A CB 1.092 20.283 19.000 0.317 0.000 1.164 162 A HN 0.839 nan 8.150 nan 0.000 0.505 163 A N 1.758 124.745 122.820 0.278 0.000 2.520 163 A HA 0.585 4.906 4.320 0.001 0.000 0.298 163 A C -0.779 176.537 177.584 -0.446 0.000 1.051 163 A CA -0.591 51.480 52.037 0.057 0.000 0.690 163 A CB 0.466 19.470 19.000 0.007 0.000 1.281 163 A HN 1.102 nan 8.150 nan 0.000 0.402 164 H N 0.938 119.430 119.070 -0.964 0.000 2.929 164 H HA 0.184 4.741 4.556 0.001 0.000 0.317 164 H C 1.019 176.039 175.328 -0.514 0.000 1.031 164 H CA 0.635 55.958 56.048 -1.209 0.000 1.466 164 H CB 0.766 29.998 29.762 -0.884 0.000 1.482 164 H HN 0.809 nan 8.280 nan 0.000 0.561 165 E N 3.094 123.083 120.200 -0.352 0.000 2.265 165 E HA -0.167 4.184 4.350 0.001 0.000 0.196 165 E C 0.966 177.566 176.600 0.001 0.000 0.996 165 E CA 0.861 57.175 56.400 -0.143 0.000 0.832 165 E CB 0.253 29.852 29.700 -0.168 0.000 0.756 165 E HN 0.762 nan 8.360 nan 0.000 0.491 166 E N -0.576 119.755 120.200 0.218 0.000 2.478 166 E HA -0.034 4.316 4.350 0.001 0.000 0.194 166 E C 1.287 177.875 176.600 -0.019 0.000 1.045 166 E CA 0.048 56.501 56.400 0.088 0.000 0.868 166 E CB 0.738 30.496 29.700 0.097 0.000 0.885 166 E HN 0.055 nan 8.360 nan 0.000 0.505 167 V N -0.291 119.604 119.914 -0.032 0.000 2.996 167 V HA 0.055 4.176 4.120 0.001 0.000 0.235 167 V C 0.400 176.459 176.094 -0.058 0.000 1.205 167 V CA 0.336 62.591 62.300 -0.074 0.000 1.225 167 V CB 1.387 33.143 31.823 -0.111 0.000 0.995 167 V HN -0.129 nan 8.190 nan 0.000 0.484 168 V N 3.030 122.906 119.914 -0.063 0.000 2.304 168 V HA 0.414 4.534 4.120 0.001 0.000 0.278 168 V C -2.557 173.488 176.094 -0.081 0.000 1.018 168 V CA -1.896 60.366 62.300 -0.063 0.000 0.814 168 V CB 1.069 32.859 31.823 -0.055 0.000 1.021 168 V HN 0.296 nan 8.190 nan 0.000 0.440 169 P HA 0.029 nan 4.420 nan 0.000 0.269 169 P C 0.847 178.054 177.300 -0.156 0.000 1.211 169 P CA -0.210 62.825 63.100 -0.107 0.000 0.781 169 P CB 0.800 32.444 31.700 -0.093 0.000 0.877 170 L N 2.708 123.797 121.223 -0.224 0.000 2.042 170 L HA -0.189 4.152 4.340 0.001 0.000 0.210 170 L C 1.767 178.304 176.870 -0.556 0.000 1.076 170 L CA 2.133 56.744 54.840 -0.383 0.000 0.749 170 L CB -1.268 40.517 42.059 -0.456 0.000 0.893 170 L HN 0.440 nan 8.230 nan 0.000 0.432 171 D N -1.667 118.481 120.400 -0.420 0.000 2.178 171 D HA -0.221 4.420 4.640 0.001 0.000 0.201 171 D C 1.608 177.846 176.300 -0.103 0.000 0.980 171 D CA 1.141 54.965 54.000 -0.293 0.000 0.842 171 D CB -0.391 40.312 40.800 -0.162 0.000 0.948 171 D HN 0.389 nan 8.370 nan 0.000 0.472 172 E N 0.262 120.405 120.200 -0.095 0.000 2.072 172 E HA -0.085 4.265 4.350 0.001 0.000 0.191 172 E C 2.263 178.859 176.600 -0.006 0.000 0.985 172 E CA 0.218 56.595 56.400 -0.038 0.000 0.801 172 E CB -0.482 29.191 29.700 -0.046 0.000 0.750 172 E HN 0.290 nan 8.360 nan 0.000 0.452 173 L N 0.456 121.667 121.223 -0.020 0.000 2.046 173 L HA -0.175 4.166 4.340 0.001 0.000 0.208 173 L C 2.199 179.182 176.870 0.189 0.000 1.077 173 L CA 1.609 56.481 54.840 0.054 0.000 0.747 173 L CB -0.788 41.298 42.059 0.045 0.000 0.896 173 L HN 0.168 nan 8.230 nan 0.000 0.432 174 Y N -0.068 120.232 120.300 -0.000 0.000 2.097 174 Y HA -0.347 4.204 4.550 0.001 0.000 0.282 174 Y C 2.583 178.512 175.900 0.049 0.000 1.152 174 Y CA 1.317 59.458 58.100 0.067 0.000 1.136 174 Y CB -0.230 38.213 38.460 -0.029 0.000 0.975 174 Y HN 0.202 nan 8.280 nan 0.000 0.498 175 K N 0.282 120.785 120.400 0.171 0.000 2.074 175 K HA -0.223 4.098 4.320 0.001 0.000 0.209 175 K C 1.840 178.435 176.600 -0.009 0.000 1.048 175 K CA 1.831 58.158 56.287 0.067 0.000 0.926 175 K CB -0.356 32.168 32.500 0.039 0.000 0.713 175 K HN 0.335 nan 8.250 nan 0.000 0.444 176 I N 0.734 121.298 120.570 -0.010 0.000 2.179 176 I HA -0.351 3.820 4.170 0.001 0.000 0.242 176 I C 2.444 178.484 176.117 -0.127 0.000 1.088 176 I CA 1.067 62.334 61.300 -0.055 0.000 1.357 176 I CB -0.290 37.691 38.000 -0.030 0.000 1.051 176 I HN 0.249 nan 8.210 nan 0.000 0.409 177 C N 0.332 119.543 119.300 -0.148 0.000 2.425 177 C HA -0.160 4.301 4.460 0.001 0.000 0.277 177 C C 2.793 177.365 174.990 -0.698 0.000 1.280 177 C CA 0.769 59.576 59.018 -0.351 0.000 1.744 177 C CB -0.942 26.657 27.740 -0.236 0.000 1.989 177 C HN 0.448 nan 8.230 nan 0.000 0.491 178 K N 0.783 120.804 120.400 -0.631 0.000 2.057 178 K HA -0.088 4.232 4.320 0.001 0.000 0.206 178 K C 1.795 178.241 176.600 -0.256 0.000 1.050 178 K CA 1.341 57.322 56.287 -0.510 0.000 0.935 178 K CB -0.204 32.218 32.500 -0.130 0.000 0.715 178 K HN 0.446 nan 8.250 nan 0.000 0.439 179 I N 1.072 121.536 120.570 -0.177 0.000 2.179 179 I HA -0.278 3.893 4.170 0.001 0.000 0.242 179 I C 2.478 178.512 176.117 -0.138 0.000 1.088 179 I CA 1.296 62.525 61.300 -0.118 0.000 1.357 179 I CB -0.350 37.598 38.000 -0.087 0.000 1.051 179 I HN 0.241 nan 8.210 nan 0.000 0.409 180 A N 0.697 123.404 122.820 -0.189 0.000 1.908 180 A HA -0.291 4.030 4.320 0.001 0.000 0.218 180 A C 2.325 179.809 177.584 -0.167 0.000 1.181 180 A CA 2.181 54.100 52.037 -0.197 0.000 0.627 180 A CB -0.611 18.246 19.000 -0.238 0.000 0.818 180 A HN 0.326 nan 8.150 nan 0.000 0.445 181 R N 0.005 120.383 120.500 -0.204 0.000 2.091 181 R HA -0.121 4.219 4.340 0.001 0.000 0.238 181 R C 1.926 178.210 176.300 -0.026 0.000 1.136 181 R CA 1.894 57.931 56.100 -0.105 0.000 0.959 181 R CB -0.394 29.826 30.300 -0.134 0.000 0.856 181 R HN 0.509 nan 8.270 nan 0.000 0.437 182 E N 0.317 120.491 120.200 -0.044 0.000 2.110 182 E HA -0.143 4.208 4.350 0.001 0.000 0.193 182 E C 1.985 178.595 176.600 0.016 0.000 0.988 182 E CA 1.219 57.618 56.400 -0.002 0.000 0.804 182 E CB -0.139 29.554 29.700 -0.012 0.000 0.745 182 E HN 0.419 nan 8.360 nan 0.000 0.458 183 L N 0.685 121.906 121.223 -0.005 0.000 2.217 183 L HA -0.079 4.262 4.340 0.001 0.000 0.211 183 L C 2.086 179.020 176.870 0.106 0.000 1.107 183 L CA 1.433 56.291 54.840 0.029 0.000 0.783 183 L CB -0.410 41.629 42.059 -0.032 0.000 0.919 183 L HN 0.118 nan 8.230 nan 0.000 0.442 184 T N -3.496 111.105 114.554 0.079 0.000 3.235 184 T HA 0.125 4.476 4.350 0.001 0.000 0.251 184 T C 1.394 176.195 174.700 0.168 0.000 1.060 184 T CA -0.181 62.011 62.100 0.153 0.000 0.949 184 T CB 0.136 69.058 68.868 0.090 0.000 1.020 184 T HN -0.036 nan 8.240 nan 0.000 0.564 185 L N 1.590 122.887 121.223 0.123 0.000 2.240 185 L HA 0.285 4.626 4.340 0.001 0.000 0.211 185 L C 0.918 177.820 176.870 0.052 0.000 1.106 185 L CA 0.600 55.499 54.840 0.099 0.000 0.793 185 L CB -0.833 41.269 42.059 0.071 0.000 0.927 185 L HN 0.394 nan 8.230 nan 0.000 0.446 186 D N -0.474 119.951 120.400 0.041 0.000 2.450 186 D HA -0.037 4.603 4.640 0.001 0.000 0.247 186 D C 1.210 177.453 176.300 -0.095 0.000 1.162 186 D CA 0.132 54.097 54.000 -0.059 0.000 0.879 186 D CB 1.012 41.736 40.800 -0.126 0.000 1.163 186 D HN 0.109 nan 8.370 nan 0.000 0.472 187 E N 3.398 123.526 120.200 -0.121 0.000 2.136 187 E HA -0.306 4.045 4.350 0.001 0.000 0.202 187 E C 1.615 178.149 176.600 -0.109 0.000 1.019 187 E CA 1.663 57.993 56.400 -0.117 0.000 0.819 187 E CB -0.365 29.256 29.700 -0.133 0.000 0.739 187 E HN 0.601 nan 8.360 nan 0.000 0.458 188 K N -0.442 119.823 120.400 -0.226 0.000 2.103 188 K HA -0.132 4.189 4.320 0.001 0.000 0.207 188 K C 0.521 177.113 176.600 -0.014 0.000 1.048 188 K CA 1.171 57.311 56.287 -0.245 0.000 0.930 188 K CB -0.020 32.177 32.500 -0.506 0.000 0.716 188 K HN 0.232 nan 8.250 nan 0.000 0.444 189 Y N -0.239 120.170 120.300 0.183 0.000 2.681 189 Y HA 0.312 4.863 4.550 0.001 0.000 0.267 189 Y C -0.070 176.011 175.900 0.301 0.000 1.166 189 Y CA -0.683 57.593 58.100 0.295 0.000 1.209 189 Y CB -0.298 38.247 38.460 0.141 0.000 1.161 189 Y HN -0.079 nan 8.280 nan 0.000 0.534 190 M N 1.502 121.296 119.600 0.323 0.000 2.390 190 M HA 0.066 4.546 4.480 0.001 0.000 0.353 190 M C -0.504 176.062 176.300 0.443 0.000 1.623 190 M CA 0.562 56.031 55.300 0.282 0.000 1.065 190 M CB 0.392 33.044 32.600 0.087 0.000 2.025 190 M HN 0.071 nan 8.290 nan 0.000 0.461 191 V N 4.251 124.438 119.914 0.455 0.000 2.715 191 V HA 0.551 4.671 4.120 0.001 0.000 0.310 191 V C 1.008 177.341 176.094 0.398 0.000 1.054 191 V CA 0.062 62.624 62.300 0.436 0.000 0.928 191 V CB 2.045 34.064 31.823 0.327 0.000 1.007 191 V HN 1.010 nan 8.190 nan 0.000 0.437 192 G N 4.433 113.312 108.800 0.131 0.000 2.402 192 G HA2 -0.040 3.921 3.960 0.001 0.000 0.216 192 G HA3 -0.040 3.921 3.960 0.001 0.000 0.216 192 G C 0.662 175.490 174.900 -0.120 0.000 1.162 192 G CA 0.418 45.303 45.100 -0.359 0.000 0.777 192 G HN 0.571 nan 8.290 nan 0.000 0.539 193 R N -0.928 119.549 120.500 -0.038 0.000 2.548 193 R HA 0.468 4.809 4.340 0.001 0.000 0.280 193 R C -1.799 174.514 176.300 0.021 0.000 1.061 193 R CA -0.541 55.553 56.100 -0.010 0.000 0.915 193 R CB 2.202 32.459 30.300 -0.071 0.000 1.210 193 R HN -0.026 nan 8.270 nan 0.000 0.442 194 V N 5.991 125.940 119.914 0.058 0.000 2.439 194 V HA 0.472 4.593 4.120 0.001 0.000 0.282 194 V C 0.072 176.230 176.094 0.107 0.000 1.039 194 V CA -0.389 61.929 62.300 0.030 0.000 0.913 194 V CB 1.478 33.275 31.823 -0.044 0.000 0.983 194 V HN 0.594 nan 8.190 nan 0.000 0.460 195 I N 3.618 124.208 120.570 0.034 0.000 2.466 195 I HA 0.619 4.790 4.170 0.001 0.000 0.289 195 I C 0.377 176.541 176.117 0.078 0.000 1.026 195 I CA -0.717 60.616 61.300 0.055 0.000 1.078 195 I CB 1.889 39.878 38.000 -0.020 0.000 1.249 195 I HN 0.645 nan 8.210 nan 0.000 0.429 196 A N 6.464 129.387 122.820 0.172 0.000 2.450 196 A HA 0.523 4.844 4.320 0.001 0.000 0.255 196 A C 0.163 177.840 177.584 0.155 0.000 1.096 196 A CA -0.247 51.909 52.037 0.199 0.000 0.778 196 A CB 0.154 19.356 19.000 0.335 0.000 1.031 196 A HN 0.649 nan 8.150 nan 0.000 0.494 197 R N 2.743 123.336 120.500 0.155 0.000 2.835 197 R HA 0.278 4.618 4.340 0.001 0.000 0.290 197 R C -2.961 173.471 176.300 0.220 0.000 1.410 197 R CA -1.978 54.229 56.100 0.179 0.000 1.590 197 R CB 0.468 30.897 30.300 0.215 0.000 1.288 197 R HN 0.557 nan 8.270 nan 0.000 0.637 198 P HA 0.139 nan 4.420 nan 0.000 0.272 198 P C -0.455 176.936 177.300 0.152 0.000 1.223 198 P CA 0.007 63.162 63.100 0.092 0.000 0.784 198 P CB 0.534 32.240 31.700 0.010 0.000 0.923 199 F N 0.581 120.463 119.950 -0.114 0.000 2.650 199 F HA 0.769 5.296 4.527 0.001 0.000 0.320 199 F C -0.885 174.683 175.800 -0.387 0.000 1.091 199 F CA -1.308 56.591 58.000 -0.169 0.000 0.962 199 F CB 1.048 39.964 39.000 -0.139 0.000 1.363 199 F HN 0.323 nan 8.300 nan 0.000 0.482 200 V N -1.627 118.184 119.914 -0.172 0.000 3.156 200 V HA 1.086 5.207 4.120 0.001 0.000 0.310 200 V C -0.016 176.165 176.094 0.144 0.000 1.234 200 V CA -0.562 61.502 62.300 -0.394 0.000 1.065 200 V CB 0.718 32.459 31.823 -0.136 0.000 1.088 200 V HN 2.286 nan 8.190 nan 0.000 0.451 201 G N 0.898 109.863 108.800 0.274 0.000 2.466 201 G HA2 0.181 4.142 3.960 0.001 0.000 0.316 201 G HA3 0.181 4.142 3.960 0.001 0.000 0.316 201 G C -0.843 174.262 174.900 0.341 0.000 1.270 201 G CA 0.006 45.283 45.100 0.295 0.000 0.982 201 G HN 1.698 nan 8.290 nan 0.000 0.506 202 E N -0.695 119.446 120.200 -0.098 0.000 2.378 202 E HA 0.691 5.041 4.350 0.001 0.000 0.265 202 E C -3.028 173.019 176.600 -0.922 0.000 0.932 202 E CA -2.329 53.918 56.400 -0.254 0.000 0.795 202 E CB 2.092 31.721 29.700 -0.119 0.000 1.296 202 E HN 0.357 nan 8.360 nan 0.000 0.438 203 P HA 0.024 nan 4.420 nan 0.000 0.261 203 P C 0.564 177.617 177.300 -0.412 0.000 1.183 203 P CA 1.699 64.474 63.100 -0.542 0.000 0.761 203 P CB 0.427 32.067 31.700 -0.100 0.000 0.785 204 G N 2.892 111.476 108.800 -0.361 0.000 2.199 204 G HA2 -0.274 3.687 3.960 0.001 0.000 0.254 204 G HA3 -0.274 3.687 3.960 0.001 0.000 0.254 204 G C 0.394 175.174 174.900 -0.199 0.000 0.982 204 G CA 0.145 45.133 45.100 -0.187 0.000 0.632 204 G HN 0.684 nan 8.290 nan 0.000 0.529 205 N N -0.507 117.982 118.700 -0.351 0.000 2.639 205 N HA 0.334 5.075 4.740 0.001 0.000 0.265 205 N C -0.674 174.722 175.510 -0.190 0.000 1.689 205 N CA -0.440 52.486 53.050 -0.206 0.000 0.813 205 N CB 0.111 38.508 38.487 -0.150 0.000 1.353 205 N HN 0.134 nan 8.380 nan 0.000 0.510 206 F N 1.310 121.288 119.950 0.046 0.000 2.404 206 F HA 0.305 4.833 4.527 0.001 0.000 0.345 206 F C 1.033 176.853 175.800 0.034 0.000 1.110 206 F CA -0.285 57.762 58.000 0.077 0.000 1.130 206 F CB 1.604 40.609 39.000 0.007 0.000 1.129 206 F HN 0.026 nan 8.300 nan 0.000 0.500 207 T N 0.843 115.567 114.554 0.283 0.000 2.848 207 T HA 0.518 4.869 4.350 0.001 0.000 0.285 207 T C -0.528 174.273 174.700 0.168 0.000 0.995 207 T CA -1.249 60.946 62.100 0.158 0.000 0.970 207 T CB 1.236 70.162 68.868 0.098 0.000 0.976 207 T HN 0.508 nan 8.240 nan 0.000 0.441 208 R N 2.150 122.721 120.500 0.118 0.000 2.442 208 R HA 0.423 4.764 4.340 0.001 0.000 0.291 208 R C 1.007 177.361 176.300 0.091 0.000 1.069 208 R CA -0.463 55.711 56.100 0.124 0.000 1.022 208 R CB 0.341 30.693 30.300 0.086 0.000 0.976 208 R HN 0.876 nan 8.270 nan 0.000 0.443 209 T N 0.120 114.725 114.554 0.085 0.000 2.899 209 T HA 0.214 4.565 4.350 0.001 0.000 0.295 209 T C -1.791 172.940 174.700 0.052 0.000 1.033 209 T CA -1.604 60.526 62.100 0.051 0.000 1.084 209 T CB 0.880 69.764 68.868 0.027 0.000 0.979 209 T HN 0.404 nan 8.240 nan 0.000 0.532 210 P HA 0.172 nan 4.420 nan 0.000 0.249 210 P C -0.757 176.571 177.300 0.047 0.000 1.737 210 P CA -0.107 63.015 63.100 0.037 0.000 1.128 210 P CB -0.375 31.341 31.700 0.026 0.000 1.942 211 N N 2.302 121.041 118.700 0.064 0.000 2.342 211 N HA 0.260 5.001 4.740 0.001 0.000 0.293 211 N C -0.888 174.676 175.510 0.090 0.000 1.026 211 N CA -0.639 52.468 53.050 0.094 0.000 0.857 211 N CB 1.643 40.206 38.487 0.126 0.000 1.256 211 N HN 0.108 nan 8.380 nan 0.000 0.484 212 R N 3.000 123.554 120.500 0.091 0.000 2.443 212 R HA 0.184 4.524 4.340 0.001 0.000 0.287 212 R C -1.535 174.791 176.300 0.043 0.000 1.425 212 R CA -0.483 55.642 56.100 0.043 0.000 1.300 212 R CB 0.014 30.317 30.300 0.005 0.000 1.129 212 R HN 0.574 nan 8.270 nan 0.000 0.577 213 H N 2.703 121.720 119.070 -0.089 0.000 3.108 213 H HA 0.235 4.791 4.556 0.001 0.000 0.329 213 H C -1.650 173.501 175.328 -0.295 0.000 0.978 213 H CA -0.553 55.332 56.048 -0.270 0.000 1.413 213 H CB 1.339 30.851 29.762 -0.417 0.000 1.670 213 H HN 0.757 nan 8.280 nan 0.000 0.512 214 D N 2.709 122.766 120.400 -0.571 0.000 2.610 214 D HA 0.265 4.906 4.640 0.001 0.000 0.271 214 D C -1.603 174.327 176.300 -0.616 0.000 1.174 214 D CA -0.596 53.201 54.000 -0.338 0.000 0.949 214 D CB 1.192 41.913 40.800 -0.131 0.000 1.430 214 D HN 0.282 nan 8.370 nan 0.000 0.467 215 Y N -0.464 119.755 120.300 -0.135 0.000 2.349 215 Y HA 0.669 5.220 4.550 0.001 0.000 0.324 215 Y C -0.038 175.832 175.900 -0.050 0.000 1.005 215 Y CA -1.146 56.897 58.100 -0.095 0.000 1.240 215 Y CB 2.033 40.457 38.460 -0.060 0.000 1.117 215 Y HN 0.721 nan 8.280 nan 0.000 0.463 216 A N 3.652 126.501 122.820 0.048 0.000 2.311 216 A HA 0.821 5.141 4.320 0.001 0.000 0.334 216 A C -0.910 176.753 177.584 0.131 0.000 1.139 216 A CA -0.822 51.247 52.037 0.054 0.000 0.830 216 A CB 0.978 19.975 19.000 -0.005 0.000 1.234 216 A HN 0.794 nan 8.150 nan 0.000 0.483 217 L N 1.549 122.898 121.223 0.211 0.000 2.326 217 L HA 0.263 4.604 4.340 0.001 0.000 0.278 217 L C 0.527 177.564 176.870 0.278 0.000 1.092 217 L CA -0.360 54.673 54.840 0.322 0.000 0.810 217 L CB 1.015 43.409 42.059 0.558 0.000 1.153 217 L HN 0.732 nan 8.230 nan 0.000 0.439 218 K N 3.603 124.097 120.400 0.157 0.000 2.355 218 K HA 0.151 4.472 4.320 0.001 0.000 0.270 218 K C -2.219 174.177 176.600 -0.341 0.000 1.003 218 K CA -1.387 54.889 56.287 -0.020 0.000 0.957 218 K CB 0.320 32.822 32.500 0.003 0.000 0.939 218 K HN 0.263 nan 8.250 nan 0.000 0.482 219 P HA -0.110 nan 4.420 nan 0.000 0.266 219 P C -0.595 176.284 177.300 -0.702 0.000 1.193 219 P CA 0.277 62.294 63.100 -1.806 0.000 0.770 219 P CB 0.262 31.205 31.700 -1.263 0.000 0.836 220 F N 2.251 121.938 119.950 -0.439 0.000 2.783 220 F HA 0.460 4.988 4.527 0.001 0.000 0.338 220 F C 1.535 177.315 175.800 -0.033 0.000 1.178 220 F CA 0.020 57.980 58.000 -0.067 0.000 1.343 220 F CB -1.302 37.758 39.000 0.100 0.000 1.496 220 F HN 0.419 nan 8.300 nan 0.000 0.583 221 G N 0.070 108.914 108.800 0.074 0.000 2.333 221 G HA2 0.060 4.021 3.960 0.001 0.000 0.330 221 G HA3 0.060 4.021 3.960 0.001 0.000 0.330 221 G C -0.973 173.929 174.900 0.004 0.000 1.465 221 G CA -1.480 43.661 45.100 0.067 0.000 0.996 221 G HN 0.150 nan 8.290 nan 0.000 0.655 222 R N 0.380 120.894 120.500 0.023 0.000 2.570 222 R HA 0.438 4.779 4.340 0.001 0.000 0.277 222 R C 1.157 177.472 176.300 0.025 0.000 1.039 222 R CA 0.763 56.869 56.100 0.009 0.000 1.065 222 R CB 0.417 30.729 30.300 0.019 0.000 0.964 222 R HN 0.779 nan 8.270 nan 0.000 0.428 223 T N -1.967 112.589 114.554 0.004 0.000 2.923 223 T HA 0.168 4.518 4.350 0.001 0.000 0.281 223 T C 1.441 176.149 174.700 0.013 0.000 0.995 223 T CA -1.054 61.063 62.100 0.029 0.000 0.985 223 T CB 1.217 70.089 68.868 0.007 0.000 1.114 223 T HN 0.190 nan 8.240 nan 0.000 0.548 224 V N 0.742 120.669 119.914 0.023 0.000 2.469 224 V HA -0.195 3.925 4.120 0.001 0.000 0.251 224 V C 2.669 178.739 176.094 -0.040 0.000 1.064 224 V CA 1.999 64.299 62.300 -0.000 0.000 1.066 224 V CB -1.119 30.707 31.823 0.004 0.000 0.667 224 V HN 0.802 nan 8.190 nan 0.000 0.461 225 M N -0.051 119.502 119.600 -0.078 0.000 2.117 225 M HA -0.182 4.299 4.480 0.001 0.000 0.262 225 M C 2.024 178.282 176.300 -0.070 0.000 1.065 225 M CA 2.166 57.403 55.300 -0.106 0.000 1.114 225 M CB -0.681 31.801 32.600 -0.198 0.000 1.361 225 M HN 0.396 nan 8.290 nan 0.000 0.408 226 N N -0.077 118.590 118.700 -0.055 0.000 2.069 226 N HA -0.184 4.557 4.740 0.001 0.000 0.191 226 N C 1.611 177.115 175.510 -0.010 0.000 1.031 226 N CA 1.338 54.370 53.050 -0.030 0.000 0.852 226 N CB -0.060 38.415 38.487 -0.021 0.000 1.018 226 N HN 0.279 nan 8.380 nan 0.000 0.423 227 E N 0.805 121.004 120.200 -0.001 0.000 2.072 227 E HA -0.112 4.238 4.350 0.001 0.000 0.191 227 E C 2.166 178.791 176.600 0.042 0.000 0.985 227 E CA 0.602 57.015 56.400 0.021 0.000 0.801 227 E CB -0.386 29.329 29.700 0.024 0.000 0.750 227 E HN 0.445 nan 8.360 nan 0.000 0.452 228 L N 0.839 122.068 121.223 0.011 0.000 1.994 228 L HA -0.194 4.147 4.340 0.001 0.000 0.208 228 L C 2.754 179.677 176.870 0.087 0.000 1.071 228 L CA 1.508 56.362 54.840 0.023 0.000 0.745 228 L CB -0.448 41.535 42.059 -0.127 0.000 0.892 228 L HN 0.108 nan 8.230 nan 0.000 0.431 229 K N 0.064 120.473 120.400 0.015 0.000 2.032 229 K HA -0.229 4.092 4.320 0.001 0.000 0.209 229 K C 1.642 178.245 176.600 0.006 0.000 1.048 229 K CA 2.027 58.316 56.287 0.003 0.000 0.927 229 K CB -0.035 32.453 32.500 -0.020 0.000 0.712 229 K HN 0.237 nan 8.250 nan 0.000 0.441 230 D N 0.041 120.448 120.400 0.012 0.000 2.219 230 D HA -0.059 4.582 4.640 0.001 0.000 0.205 230 D C 1.147 177.452 176.300 0.008 0.000 0.970 230 D CA 0.880 54.884 54.000 0.006 0.000 0.851 230 D CB 0.086 40.892 40.800 0.009 0.000 0.943 230 D HN 0.110 nan 8.370 nan 0.000 0.488 231 S N 0.341 116.066 115.700 0.041 0.000 2.660 231 S HA -0.004 4.467 4.470 0.001 0.000 0.227 231 S C 0.117 174.642 174.600 -0.124 0.000 0.948 231 S CA -0.117 58.096 58.200 0.022 0.000 0.948 231 S CB 0.307 63.600 63.200 0.155 0.000 0.779 231 S HN 0.092 nan 8.310 nan 0.000 0.487 232 D N 0.060 120.400 120.400 -0.099 0.000 2.947 232 D HA -0.182 4.458 4.640 0.001 0.000 0.224 232 D C -0.838 175.301 176.300 -0.268 0.000 1.132 232 D CA 0.598 54.500 54.000 -0.164 0.000 0.801 232 D CB -1.794 38.900 40.800 -0.177 0.000 1.097 232 D HN 0.493 nan 8.370 nan 0.000 0.431 233 Y N 0.528 120.767 120.300 -0.102 0.000 2.354 233 Y HA 0.358 4.909 4.550 0.001 0.000 0.322 233 Y C 1.356 177.177 175.900 -0.131 0.000 1.253 233 Y CA -0.587 57.419 58.100 -0.156 0.000 1.272 233 Y CB 0.673 38.941 38.460 -0.321 0.000 1.255 233 Y HN -0.113 nan 8.280 nan 0.000 0.500 234 D N 1.419 121.868 120.400 0.081 0.000 2.351 234 D HA 0.229 4.869 4.640 0.001 0.000 0.251 234 D C -0.967 175.280 176.300 -0.088 0.000 1.137 234 D CA 0.224 54.221 54.000 -0.004 0.000 0.879 234 D CB 1.549 42.372 40.800 0.037 0.000 1.181 234 D HN 0.131 nan 8.370 nan 0.000 0.448 235 V N 4.263 124.109 119.914 -0.115 0.000 2.340 235 V HA 0.271 4.391 4.120 0.001 0.000 0.277 235 V C 0.219 176.232 176.094 -0.133 0.000 1.017 235 V CA -0.662 61.563 62.300 -0.124 0.000 0.820 235 V CB 0.738 32.510 31.823 -0.085 0.000 1.028 235 V HN 0.349 nan 8.190 nan 0.000 0.436 236 I N 3.955 124.403 120.570 -0.203 0.000 2.315 236 I HA 0.662 4.832 4.170 0.001 0.000 0.291 236 I C 0.693 176.775 176.117 -0.058 0.000 1.006 236 I CA -0.104 61.087 61.300 -0.180 0.000 1.265 236 I CB 1.494 39.297 38.000 -0.329 0.000 1.387 236 I HN 0.610 nan 8.210 nan 0.000 0.475 237 A N 8.193 130.991 122.820 -0.037 0.000 2.276 237 A HA 0.811 5.132 4.320 0.001 0.000 0.316 237 A C -0.439 177.134 177.584 -0.018 0.000 1.229 237 A CA -0.438 51.589 52.037 -0.017 0.000 0.851 237 A CB 0.386 19.363 19.000 -0.039 0.000 1.165 237 A HN 0.689 nan 8.150 nan 0.000 0.513 238 I N 2.552 123.122 120.570 -0.000 0.000 2.433 238 I HA 0.603 4.774 4.170 0.001 0.000 0.292 238 I C 0.963 177.072 176.117 -0.014 0.000 1.001 238 I CA 0.128 61.435 61.300 0.011 0.000 1.119 238 I CB 1.624 39.663 38.000 0.064 0.000 1.289 238 I HN 1.093 nan 8.210 nan 0.000 0.438 239 G N 5.828 114.615 108.800 -0.022 0.000 2.509 239 G HA2 -0.303 3.658 3.960 0.001 0.000 0.259 239 G HA3 -0.303 3.658 3.960 0.001 0.000 0.259 239 G C 0.448 175.306 174.900 -0.069 0.000 1.169 239 G CA 0.403 45.479 45.100 -0.040 0.000 0.953 239 G HN 0.890 nan 8.290 nan 0.000 0.563 240 K N 0.654 120.998 120.400 -0.094 0.000 2.458 240 K HA 0.379 4.699 4.320 0.001 0.000 0.194 240 K C 2.075 178.569 176.600 -0.177 0.000 1.024 240 K CA 0.490 56.701 56.287 -0.126 0.000 1.108 240 K CB 0.102 32.523 32.500 -0.130 0.000 0.846 240 K HN 0.392 nan 8.250 nan 0.000 0.518 241 I N 2.054 122.510 120.570 -0.190 0.000 2.113 241 I HA -0.336 3.834 4.170 0.001 0.000 0.242 241 I C 2.505 178.599 176.117 -0.038 0.000 1.064 241 I CA 1.628 62.795 61.300 -0.221 0.000 1.320 241 I CB -1.395 36.391 38.000 -0.355 0.000 1.028 241 I HN 0.441 nan 8.210 nan 0.000 0.406 242 S N 0.436 116.115 115.700 -0.035 0.000 2.370 242 S HA -0.220 4.250 4.470 0.001 0.000 0.226 242 S C 1.696 176.296 174.600 -0.000 0.000 1.033 242 S CA 1.896 60.103 58.200 0.010 0.000 1.011 242 S CB -0.229 62.957 63.200 -0.023 0.000 0.852 242 S HN 0.377 nan 8.310 nan 0.000 0.457 243 D N 1.132 121.495 120.400 -0.061 0.000 2.123 243 D HA -0.064 4.577 4.640 0.001 0.000 0.196 243 D C 1.854 178.096 176.300 -0.097 0.000 0.992 243 D CA 1.229 55.177 54.000 -0.086 0.000 0.833 243 D CB -0.458 40.274 40.800 -0.114 0.000 0.954 243 D HN 0.480 nan 8.370 nan 0.000 0.455 244 I N -0.445 120.019 120.570 -0.177 0.000 2.208 244 I HA -0.280 3.890 4.170 0.001 0.000 0.245 244 I C 1.320 177.349 176.117 -0.148 0.000 1.097 244 I CA 1.142 62.261 61.300 -0.302 0.000 1.363 244 I CB -0.163 37.449 38.000 -0.646 0.000 1.051 244 I HN 0.051 nan 8.210 nan 0.000 0.413 245 Y N -0.205 120.134 120.300 0.066 0.000 2.493 245 Y HA 0.076 4.627 4.550 0.001 0.000 0.275 245 Y C 0.560 176.452 175.900 -0.013 0.000 1.183 245 Y CA -0.264 57.874 58.100 0.064 0.000 1.258 245 Y CB -0.283 38.185 38.460 0.013 0.000 1.108 245 Y HN 0.109 nan 8.280 nan 0.000 0.521 246 D N 0.812 121.268 120.400 0.092 0.000 2.702 246 D HA -0.226 4.415 4.640 0.001 0.000 0.233 246 D C 1.403 177.716 176.300 0.021 0.000 1.164 246 D CA 1.407 55.425 54.000 0.031 0.000 0.638 246 D CB -1.092 39.724 40.800 0.028 0.000 1.041 246 D HN 0.689 nan 8.370 nan 0.000 0.422 247 G N -0.696 108.127 108.800 0.038 0.000 2.189 247 G HA2 -0.349 3.611 3.960 0.001 0.000 0.267 247 G HA3 -0.349 3.611 3.960 0.001 0.000 0.267 247 G C 0.032 174.937 174.900 0.009 0.000 0.975 247 G CA 0.383 45.491 45.100 0.013 0.000 0.644 247 G HN 0.483 nan 8.290 nan 0.000 0.537 248 E N 0.486 120.702 120.200 0.027 0.000 2.265 248 E HA 0.416 4.767 4.350 0.001 0.000 0.272 248 E C 1.345 177.917 176.600 -0.047 0.000 1.067 248 E CA 0.964 57.358 56.400 -0.011 0.000 0.900 248 E CB 0.415 30.101 29.700 -0.022 0.000 1.017 248 E HN 1.373 nan 8.360 nan 0.000 0.431 249 G N 2.318 111.090 108.800 -0.047 0.000 2.179 249 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 249 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 249 G C 0.351 175.215 174.900 -0.060 0.000 0.977 249 G CA 0.246 45.310 45.100 -0.060 0.000 0.641 249 G HN 0.403 nan 8.290 nan 0.000 0.533 250 V N 1.641 121.525 119.914 -0.049 0.000 2.461 250 V HA 0.509 4.630 4.120 0.001 0.000 0.275 250 V C 1.668 177.735 176.094 -0.044 0.000 1.047 250 V CA 0.826 63.099 62.300 -0.047 0.000 0.955 250 V CB 1.301 33.103 31.823 -0.034 0.000 0.988 250 V HN 0.660 nan 8.190 nan 0.000 0.471 251 T N 0.739 115.261 114.554 -0.052 0.000 3.015 251 T HA 0.211 4.561 4.350 0.001 0.000 0.250 251 T C 0.376 175.046 174.700 -0.050 0.000 1.057 251 T CA 0.189 62.260 62.100 -0.048 0.000 1.066 251 T CB 0.322 69.159 68.868 -0.050 0.000 0.959 251 T HN 0.639 nan 8.240 nan 0.000 0.488 252 E N 0.237 120.400 120.200 -0.062 0.000 2.321 252 E HA 0.527 4.877 4.350 0.001 0.000 0.281 252 E C -1.815 174.752 176.600 -0.054 0.000 0.910 252 E CA -0.558 55.807 56.400 -0.057 0.000 0.770 252 E CB 2.111 31.769 29.700 -0.070 0.000 1.225 252 E HN 0.068 nan 8.360 nan 0.000 0.417 253 S N 4.034 119.710 115.700 -0.041 0.000 2.473 253 S HA 0.601 5.072 4.470 0.001 0.000 0.307 253 S C -1.526 173.056 174.600 -0.030 0.000 1.094 253 S CA -0.672 57.506 58.200 -0.037 0.000 1.070 253 S CB 0.634 63.812 63.200 -0.036 0.000 1.019 253 S HN 0.424 nan 8.310 nan 0.000 0.480 254 L N 5.487 126.694 121.223 -0.025 0.000 2.353 254 L HA 0.503 4.844 4.340 0.001 0.000 0.270 254 L C 0.442 177.302 176.870 -0.016 0.000 1.003 254 L CA -0.070 54.761 54.840 -0.015 0.000 0.862 254 L CB 1.125 43.181 42.059 -0.005 0.000 1.221 254 L HN 0.668 nan 8.230 nan 0.000 0.430 255 R N 1.160 121.648 120.500 -0.020 0.000 2.594 255 R HA 0.545 4.886 4.340 0.001 0.000 0.272 255 R C 0.165 176.455 176.300 -0.018 0.000 1.074 255 R CA -0.091 55.994 56.100 -0.025 0.000 1.105 255 R CB 0.777 31.061 30.300 -0.027 0.000 1.008 255 R HN 0.658 nan 8.270 nan 0.000 0.472 256 T N -1.964 112.576 114.554 -0.022 0.000 2.916 256 T HA 0.327 4.677 4.350 0.001 0.000 0.292 256 T C 0.441 175.125 174.700 -0.027 0.000 1.055 256 T CA -1.098 60.991 62.100 -0.018 0.000 1.009 256 T CB 1.998 70.859 68.868 -0.013 0.000 1.118 256 T HN 0.715 nan 8.240 nan 0.000 0.497 257 K N -0.089 120.297 120.400 -0.024 0.000 2.373 257 K HA 0.421 4.741 4.320 0.001 0.000 0.200 257 K C 0.450 177.026 176.600 -0.039 0.000 1.054 257 K CA -0.212 56.057 56.287 -0.029 0.000 1.065 257 K CB 0.380 32.868 32.500 -0.020 0.000 0.886 257 K HN 0.745 nan 8.250 nan 0.000 0.546 258 S N -1.032 114.644 115.700 -0.041 0.000 2.615 258 S HA 0.202 4.673 4.470 0.001 0.000 0.268 258 S C -0.344 174.221 174.600 -0.059 0.000 1.146 258 S CA -0.927 57.241 58.200 -0.054 0.000 0.818 258 S CB 0.710 63.889 63.200 -0.034 0.000 1.111 258 S HN 0.146 nan 8.310 nan 0.000 0.465 259 N N -0.149 118.496 118.700 -0.092 0.000 2.166 259 N HA -0.103 4.637 4.740 0.001 0.000 0.186 259 N C 1.391 176.896 175.510 -0.008 0.000 1.019 259 N CA 1.429 54.421 53.050 -0.097 0.000 0.856 259 N CB -0.283 38.074 38.487 -0.217 0.000 0.993 259 N HN 0.448 nan 8.380 nan 0.000 0.426 260 M N 0.554 120.154 119.600 0.002 0.000 2.175 260 M HA -0.101 4.380 4.480 0.001 0.000 0.264 260 M C 1.524 177.836 176.300 0.021 0.000 1.063 260 M CA 1.207 56.521 55.300 0.023 0.000 1.119 260 M CB -0.983 31.628 32.600 0.019 0.000 1.377 260 M HN 0.051 nan 8.290 nan 0.000 0.415 261 D N 0.132 120.537 120.400 0.009 0.000 2.144 261 D HA -0.088 4.552 4.640 0.001 0.000 0.199 261 D C 2.017 178.329 176.300 0.021 0.000 0.984 261 D CA 1.627 55.634 54.000 0.011 0.000 0.834 261 D CB -0.251 40.549 40.800 -0.000 0.000 0.955 261 D HN 0.360 nan 8.370 nan 0.000 0.465 262 G N 0.186 108.999 108.800 0.021 0.000 2.440 262 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 262 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 262 G C 1.530 176.473 174.900 0.071 0.000 1.154 262 G CA 0.953 46.078 45.100 0.042 0.000 0.767 262 G HN 0.192 nan 8.290 nan 0.000 0.552 263 M N 0.942 120.588 119.600 0.077 0.000 2.175 263 M HA 0.015 4.495 4.480 0.001 0.000 0.264 263 M C 1.984 178.315 176.300 0.052 0.000 1.063 263 M CA 0.846 56.195 55.300 0.082 0.000 1.119 263 M CB -1.009 31.642 32.600 0.085 0.000 1.377 263 M HN 0.095 nan 8.290 nan 0.000 0.415 264 D N 0.657 121.081 120.400 0.039 0.000 2.123 264 D HA -0.148 4.492 4.640 0.001 0.000 0.196 264 D C 2.031 178.357 176.300 0.043 0.000 0.992 264 D CA 1.278 55.297 54.000 0.032 0.000 0.833 264 D CB -0.108 40.706 40.800 0.024 0.000 0.954 264 D HN 0.159 nan 8.370 nan 0.000 0.455 265 K N 0.230 120.660 120.400 0.050 0.000 2.057 265 K HA -0.025 4.295 4.320 0.001 0.000 0.206 265 K C 1.885 178.540 176.600 0.091 0.000 1.050 265 K CA 0.116 56.438 56.287 0.060 0.000 0.935 265 K CB -0.604 31.926 32.500 0.049 0.000 0.715 265 K HN 0.037 nan 8.250 nan 0.000 0.439 266 L N 0.310 121.597 121.223 0.107 0.000 2.012 266 L HA -0.178 4.162 4.340 0.001 0.000 0.210 266 L C 1.821 178.760 176.870 0.115 0.000 1.073 266 L CA 1.613 56.543 54.840 0.149 0.000 0.748 266 L CB -0.529 41.618 42.059 0.146 0.000 0.891 266 L HN -0.029 nan 8.230 nan 0.000 0.431 267 V N -0.073 119.877 119.914 0.060 0.000 2.343 267 V HA -0.304 3.817 4.120 0.001 0.000 0.247 267 V C 2.304 178.441 176.094 0.072 0.000 1.051 267 V CA 1.921 64.241 62.300 0.033 0.000 1.036 267 V CB -0.867 30.962 31.823 0.010 0.000 0.654 267 V HN 0.480 nan 8.190 nan 0.000 0.451 268 D N 0.468 120.917 120.400 0.081 0.000 2.133 268 D HA -0.185 4.455 4.640 0.001 0.000 0.195 268 D C 2.374 178.762 176.300 0.148 0.000 0.997 268 D CA 2.251 56.306 54.000 0.093 0.000 0.840 268 D CB -0.422 40.420 40.800 0.071 0.000 0.947 268 D HN 0.655 nan 8.370 nan 0.000 0.452 269 T N -1.145 113.530 114.554 0.202 0.000 2.904 269 T HA -0.030 4.321 4.350 0.001 0.000 0.267 269 T C 2.375 177.420 174.700 0.574 0.000 1.059 269 T CA 0.348 62.648 62.100 0.333 0.000 1.137 269 T CB -0.546 68.494 68.868 0.287 0.000 0.879 269 T HN 0.088 nan 8.240 nan 0.000 0.467 270 L N 1.433 122.891 121.223 0.391 0.000 2.079 270 L HA -0.075 4.266 4.340 0.001 0.000 0.210 270 L C 2.512 179.504 176.870 0.204 0.000 1.081 270 L CA 1.272 56.239 54.840 0.213 0.000 0.752 270 L CB -0.645 41.357 42.059 -0.094 0.000 0.896 270 L HN 0.279 nan 8.230 nan 0.000 0.433 271 N N -0.686 118.116 118.700 0.170 0.000 2.494 271 N HA 0.031 4.772 4.740 0.001 0.000 0.182 271 N C 0.529 176.136 175.510 0.162 0.000 1.076 271 N CA 0.632 53.761 53.050 0.132 0.000 0.908 271 N CB -0.008 38.535 38.487 0.093 0.000 0.967 271 N HN 0.317 nan 8.380 nan 0.000 0.449 272 M N 0.319 120.066 119.600 0.246 0.000 2.274 272 M HA 0.082 4.562 4.480 0.001 0.000 0.344 272 M C -0.156 176.319 176.300 0.292 0.000 1.161 272 M CA -0.489 54.971 55.300 0.266 0.000 1.126 272 M CB 0.907 33.697 32.600 0.317 0.000 1.522 272 M HN -0.194 nan 8.290 nan 0.000 0.461 273 D N 3.130 123.655 120.400 0.208 0.000 2.347 273 D HA 0.431 5.071 4.640 0.001 0.000 0.235 273 D C -1.503 174.932 176.300 0.226 0.000 1.149 273 D CA 0.029 54.115 54.000 0.143 0.000 0.850 273 D CB 0.179 41.032 40.800 0.089 0.000 1.061 273 D HN 0.354 nan 8.370 nan 0.000 0.487 274 F N 0.410 120.405 119.950 0.075 0.000 2.685 274 F HA 0.671 5.199 4.527 0.001 0.000 0.315 274 F C -1.143 174.696 175.800 0.064 0.000 1.126 274 F CA -1.038 56.991 58.000 0.048 0.000 0.950 274 F CB 1.729 40.742 39.000 0.022 0.000 1.360 274 F HN 0.066 nan 8.300 nan 0.000 0.469 275 T N 0.868 115.565 114.554 0.238 0.000 2.928 275 T HA 0.714 5.065 4.350 0.001 0.000 0.296 275 T C -0.320 174.532 174.700 0.253 0.000 1.000 275 T CA 0.417 62.630 62.100 0.189 0.000 0.989 275 T CB 0.658 69.663 68.868 0.230 0.000 1.005 275 T HN 2.042 nan 8.240 nan 0.000 0.442 276 G N 3.165 111.962 108.800 -0.005 0.000 2.225 276 G HA2 0.228 4.189 3.960 0.001 0.000 0.203 276 G HA3 0.228 4.189 3.960 0.001 0.000 0.203 276 G C -1.968 172.873 174.900 -0.099 0.000 1.335 276 G CA -0.348 44.416 45.100 -0.560 0.000 1.183 276 G HN 0.995 nan 8.290 nan 0.000 0.488 277 L N 1.007 122.151 121.223 -0.132 0.000 2.341 277 L HA 0.843 5.183 4.340 0.001 0.000 0.278 277 L C 0.189 176.961 176.870 -0.164 0.000 1.005 277 L CA -0.288 54.501 54.840 -0.085 0.000 0.818 277 L CB 2.000 43.986 42.059 -0.122 0.000 1.259 277 L HN 0.910 nan 8.230 nan 0.000 0.418 278 S N 5.739 121.330 115.700 -0.182 0.000 2.456 278 S HA 0.540 5.011 4.470 0.001 0.000 0.316 278 S C -1.103 173.581 174.600 0.142 0.000 1.089 278 S CA -0.477 57.645 58.200 -0.130 0.000 1.101 278 S CB 0.151 63.260 63.200 -0.151 0.000 0.995 278 S HN 0.550 nan 8.310 nan 0.000 0.468 279 F N 6.319 126.273 119.950 0.007 0.000 2.445 279 F HA 0.569 5.097 4.527 0.001 0.000 0.348 279 F C -1.135 174.729 175.800 0.107 0.000 1.125 279 F CA -1.285 56.759 58.000 0.073 0.000 0.983 279 F CB 1.044 40.072 39.000 0.046 0.000 1.198 279 F HN 0.504 nan 8.300 nan 0.000 0.436 280 L N 6.240 127.770 121.223 0.511 0.000 2.329 280 L HA 0.482 4.823 4.340 0.001 0.000 0.279 280 L C -1.439 175.569 176.870 0.230 0.000 1.014 280 L CA -0.302 54.694 54.840 0.261 0.000 0.814 280 L CB 1.823 44.027 42.059 0.243 0.000 1.257 280 L HN 0.640 nan 8.230 nan 0.000 0.424 281 N N 3.990 122.747 118.700 0.096 0.000 2.446 281 N HA 0.478 5.218 4.740 0.001 0.000 0.265 281 N C -1.495 174.055 175.510 0.067 0.000 0.975 281 N CA -0.453 52.659 53.050 0.103 0.000 0.928 281 N CB 0.898 39.407 38.487 0.037 0.000 1.160 281 N HN 0.697 nan 8.380 nan 0.000 0.495 282 L N 4.352 125.630 121.223 0.091 0.000 2.282 282 L HA 0.274 4.615 4.340 0.001 0.000 0.287 282 L C 1.034 177.899 176.870 -0.008 0.000 1.075 282 L CA -0.373 54.481 54.840 0.023 0.000 0.839 282 L CB 1.167 43.270 42.059 0.074 0.000 1.219 282 L HN 0.501 nan 8.230 nan 0.000 0.434 283 V N 2.219 122.086 119.914 -0.079 0.000 3.052 283 V HA -0.117 4.004 4.120 0.001 0.000 0.254 283 V C 1.577 177.588 176.094 -0.139 0.000 1.100 283 V CA 1.303 63.567 62.300 -0.061 0.000 1.112 283 V CB 0.118 31.908 31.823 -0.054 0.000 0.738 283 V HN 0.771 nan 8.190 nan 0.000 0.469 284 D N 0.533 120.761 120.400 -0.287 0.000 2.133 284 D HA -0.205 4.436 4.640 0.001 0.000 0.195 284 D C 1.912 178.021 176.300 -0.319 0.000 0.997 284 D CA 1.609 55.400 54.000 -0.349 0.000 0.840 284 D CB -0.380 40.211 40.800 -0.349 0.000 0.947 284 D HN 0.515 nan 8.370 nan 0.000 0.452 285 F N 0.975 120.845 119.950 -0.134 0.000 2.087 285 F HA -0.185 4.342 4.527 0.001 0.000 0.299 285 F C 2.304 177.832 175.800 -0.454 0.000 1.100 285 F CA 1.351 59.093 58.000 -0.431 0.000 1.226 285 F CB -0.938 37.848 39.000 -0.356 0.000 0.983 285 F HN -0.024 nan 8.300 nan 0.000 0.479 286 D N -0.488 119.904 120.400 -0.013 0.000 2.106 286 D HA -0.045 4.595 4.640 0.001 0.000 0.203 286 D C 2.221 178.560 176.300 0.066 0.000 0.977 286 D CA 1.310 55.328 54.000 0.030 0.000 0.844 286 D CB -0.294 40.585 40.800 0.131 0.000 1.002 286 D HN 0.091 nan 8.370 nan 0.000 0.461 287 A N -0.160 122.672 122.820 0.021 0.000 1.930 287 A HA -0.013 4.308 4.320 0.001 0.000 0.217 287 A C 2.229 179.730 177.584 -0.138 0.000 1.175 287 A CA 1.000 53.043 52.037 0.011 0.000 0.627 287 A CB -0.551 18.416 19.000 -0.055 0.000 0.815 287 A HN 0.368 nan 8.150 nan 0.000 0.443 288 L N -3.153 117.823 121.223 -0.411 0.000 2.463 288 L HA 0.204 4.544 4.340 0.001 0.000 0.219 288 L C 1.721 178.102 176.870 -0.814 0.000 1.088 288 L CA 0.445 54.828 54.840 -0.763 0.000 0.849 288 L CB 0.038 41.330 42.059 -1.279 0.000 1.012 288 L HN 0.458 nan 8.230 nan 0.000 0.468 289 F N -1.702 118.199 119.950 -0.081 0.000 2.577 289 F HA 0.284 4.812 4.527 0.001 0.000 0.282 289 F C 2.343 178.195 175.800 0.087 0.000 0.957 289 F CA 0.292 58.269 58.000 -0.040 0.000 1.168 289 F CB -0.644 38.262 39.000 -0.157 0.000 0.958 289 F HN -0.143 nan 8.300 nan 0.000 0.702 290 G N 0.703 109.609 108.800 0.175 0.000 2.524 290 G HA2 -0.200 3.760 3.960 0.001 0.000 0.215 290 G HA3 -0.200 3.760 3.960 0.001 0.000 0.215 290 G C 1.385 176.350 174.900 0.107 0.000 1.239 290 G CA 1.082 46.313 45.100 0.219 0.000 0.798 290 G HN 0.303 nan 8.290 nan 0.000 0.557 291 H N 0.598 119.763 119.070 0.158 0.000 2.421 291 H HA 0.048 4.605 4.556 0.001 0.000 0.298 291 H C 2.614 177.996 175.328 0.089 0.000 1.087 291 H CA 1.000 57.119 56.048 0.118 0.000 1.330 291 H CB 0.064 29.872 29.762 0.077 0.000 1.388 291 H HN 0.299 nan 8.280 nan 0.000 0.526 292 R N 0.607 121.216 120.500 0.181 0.000 2.323 292 R HA 0.016 4.357 4.340 0.001 0.000 0.198 292 R C 0.139 176.520 176.300 0.134 0.000 0.988 292 R CA -0.150 56.025 56.100 0.124 0.000 1.041 292 R CB 0.353 30.695 30.300 0.069 0.000 0.926 292 R HN 0.033 nan 8.270 nan 0.000 0.476 293 R N 1.712 122.309 120.500 0.162 0.000 3.205 293 R HA -0.159 4.181 4.340 0.001 0.000 0.249 293 R C -0.911 175.464 176.300 0.125 0.000 0.937 293 R CA 0.621 56.808 56.100 0.145 0.000 0.641 293 R CB -2.089 28.276 30.300 0.108 0.000 1.114 293 R HN 0.277 nan 8.270 nan 0.000 0.451 294 D N 0.429 120.942 120.400 0.189 0.000 2.458 294 D HA 0.277 4.917 4.640 0.001 0.000 0.258 294 D C -1.259 175.118 176.300 0.128 0.000 1.134 294 D CA -2.293 51.807 54.000 0.166 0.000 0.915 294 D CB 1.075 42.049 40.800 0.290 0.000 1.028 294 D HN 0.033 nan 8.370 nan 0.000 0.508 295 P HA -0.161 nan 4.420 nan 0.000 0.219 295 P C 1.304 178.480 177.300 -0.207 0.000 1.150 295 P CA 0.785 63.766 63.100 -0.199 0.000 0.814 295 P CB 0.637 32.058 31.700 -0.466 0.000 0.787 296 Q N 0.892 120.537 119.800 -0.259 0.000 1.993 296 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 296 Q C 2.411 178.402 176.000 -0.015 0.000 0.984 296 Q CA 2.502 58.333 55.803 0.047 0.000 0.837 296 Q CB -1.647 27.195 28.738 0.173 0.000 0.902 296 Q HN 0.175 nan 8.270 nan 0.000 0.423 297 G N -0.800 107.960 108.800 -0.066 0.000 2.442 297 G HA2 -0.299 3.661 3.960 0.001 0.000 0.219 297 G HA3 -0.299 3.661 3.960 0.001 0.000 0.219 297 G C 1.263 175.559 174.900 -1.006 0.000 1.141 297 G CA 0.963 45.838 45.100 -0.375 0.000 0.763 297 G HN 0.442 nan 8.290 nan 0.000 0.554 298 Y N 2.038 121.931 120.300 -0.679 0.000 2.181 298 Y HA -0.024 4.527 4.550 0.001 0.000 0.288 298 Y C 2.806 178.586 175.900 -0.200 0.000 1.146 298 Y CA 0.983 58.840 58.100 -0.404 0.000 1.164 298 Y CB -0.718 37.740 38.460 -0.003 0.000 0.982 298 Y HN 0.133 nan 8.280 nan 0.000 0.515 299 G N -0.538 108.308 108.800 0.078 0.000 2.418 299 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 299 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 299 G C 1.550 176.475 174.900 0.042 0.000 1.158 299 G CA 0.967 46.106 45.100 0.065 0.000 0.771 299 G HN 0.481 nan 8.290 nan 0.000 0.545 300 E N 0.453 120.632 120.200 -0.035 0.000 2.106 300 E HA 0.027 4.377 4.350 0.001 0.000 0.192 300 E C 2.878 179.466 176.600 -0.019 0.000 0.984 300 E CA 0.668 57.047 56.400 -0.035 0.000 0.806 300 E CB -0.135 29.528 29.700 -0.062 0.000 0.750 300 E HN 0.421 nan 8.360 nan 0.000 0.458 301 A N 1.022 123.782 122.820 -0.101 0.000 1.930 301 A HA -0.120 4.201 4.320 0.001 0.000 0.217 301 A C 2.152 179.956 177.584 0.366 0.000 1.175 301 A CA 0.851 52.910 52.037 0.035 0.000 0.627 301 A CB -0.503 18.411 19.000 -0.143 0.000 0.815 301 A HN 0.126 nan 8.150 nan 0.000 0.443 302 L N -0.764 120.712 121.223 0.421 0.000 2.046 302 L HA -0.258 4.083 4.340 0.001 0.000 0.208 302 L C 2.912 179.965 176.870 0.305 0.000 1.077 302 L CA 1.608 56.689 54.840 0.402 0.000 0.747 302 L CB -0.489 41.686 42.059 0.193 0.000 0.896 302 L HN 0.494 nan 8.230 nan 0.000 0.432 303 Q N -0.616 119.287 119.800 0.172 0.000 2.119 303 Q HA -0.250 4.091 4.340 0.001 0.000 0.201 303 Q C 2.068 178.117 176.000 0.083 0.000 0.972 303 Q CA 1.444 57.304 55.803 0.096 0.000 0.847 303 Q CB -0.068 28.702 28.738 0.053 0.000 0.903 303 Q HN 0.482 nan 8.270 nan 0.000 0.433 304 E N 0.077 120.343 120.200 0.111 0.000 2.150 304 E HA -0.209 4.141 4.350 0.001 0.000 0.193 304 E C 1.791 178.461 176.600 0.118 0.000 0.985 304 E CA 0.688 57.139 56.400 0.086 0.000 0.814 304 E CB -0.036 29.709 29.700 0.075 0.000 0.752 304 E HN 0.398 nan 8.360 nan 0.000 0.466 305 Y N 1.688 122.051 120.300 0.104 0.000 2.145 305 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 305 Y C 1.928 177.862 175.900 0.057 0.000 1.145 305 Y CA 2.122 60.297 58.100 0.125 0.000 1.148 305 Y CB -0.476 38.169 38.460 0.309 0.000 0.981 305 Y HN 0.033 nan 8.280 nan 0.000 0.507 306 D N 0.214 120.443 120.400 -0.286 0.000 2.178 306 D HA -0.178 4.462 4.640 0.001 0.000 0.201 306 D C 1.964 178.087 176.300 -0.295 0.000 0.980 306 D CA 1.242 54.994 54.000 -0.414 0.000 0.842 306 D CB -0.056 40.664 40.800 -0.134 0.000 0.948 306 D HN 0.527 nan 8.370 nan 0.000 0.472 307 A N 0.441 123.161 122.820 -0.166 0.000 2.168 307 A HA -0.057 4.263 4.320 0.001 0.000 0.215 307 A C 1.948 179.442 177.584 -0.150 0.000 1.152 307 A CA 0.472 52.436 52.037 -0.122 0.000 0.716 307 A CB -0.099 18.866 19.000 -0.058 0.000 0.794 307 A HN 0.073 nan 8.150 nan 0.000 0.465 308 R N -0.668 119.709 120.500 -0.204 0.000 2.280 308 R HA 0.252 4.593 4.340 0.001 0.000 0.195 308 R C 1.523 177.644 176.300 -0.298 0.000 0.935 308 R CA 0.168 56.155 56.100 -0.188 0.000 1.033 308 R CB -0.573 29.659 30.300 -0.112 0.000 0.964 308 R HN 0.538 nan 8.270 nan 0.000 0.489 309 L N 0.933 121.882 121.223 -0.457 0.000 2.093 309 L HA -0.068 4.272 4.340 0.001 0.000 0.208 309 L C -0.685 175.633 176.870 -0.920 0.000 1.085 309 L CA 1.237 55.629 54.840 -0.747 0.000 0.755 309 L CB -1.303 40.243 42.059 -0.855 0.000 0.904 309 L HN 0.040 nan 8.230 nan 0.000 0.435 310 P HA -0.229 nan 4.420 nan 0.000 0.216 310 P C 1.374 178.585 177.300 -0.149 0.000 1.150 310 P CA 1.372 64.347 63.100 -0.208 0.000 0.843 310 P CB 0.064 31.725 31.700 -0.065 0.000 0.787 311 E N -0.410 119.691 120.200 -0.166 0.000 2.110 311 E HA -0.134 4.216 4.350 0.001 0.000 0.193 311 E C 1.756 178.290 176.600 -0.109 0.000 0.988 311 E CA 0.967 57.307 56.400 -0.099 0.000 0.804 311 E CB -0.236 29.415 29.700 -0.083 0.000 0.745 311 E HN -0.025 nan 8.360 nan 0.000 0.458 312 V N 0.692 120.479 119.914 -0.212 0.000 2.307 312 V HA -0.233 3.888 4.120 0.001 0.000 0.245 312 V C 2.047 178.125 176.094 -0.027 0.000 1.045 312 V CA 1.554 63.745 62.300 -0.183 0.000 1.024 312 V CB -0.622 31.049 31.823 -0.254 0.000 0.651 312 V HN 0.274 nan 8.190 nan 0.000 0.449 313 F N 1.114 121.074 119.950 0.018 0.000 2.161 313 F HA -0.135 4.392 4.527 0.001 0.000 0.300 313 F C 2.451 178.286 175.800 0.059 0.000 1.089 313 F CA 1.034 59.087 58.000 0.089 0.000 1.282 313 F CB -1.509 37.534 39.000 0.072 0.000 1.010 313 F HN 0.144 nan 8.300 nan 0.000 0.485 314 A N -0.474 122.465 122.820 0.198 0.000 2.066 314 A HA -0.096 4.225 4.320 0.001 0.000 0.218 314 A C 2.168 179.791 177.584 0.066 0.000 1.157 314 A CA 1.047 53.153 52.037 0.114 0.000 0.670 314 A CB -0.366 18.677 19.000 0.072 0.000 0.804 314 A HN 0.194 nan 8.150 nan 0.000 0.453 315 K N -0.909 119.513 120.400 0.037 0.000 2.323 315 K HA 0.176 4.497 4.320 0.001 0.000 0.197 315 K C -0.264 176.328 176.600 -0.014 0.000 1.043 315 K CA -0.225 56.063 56.287 0.001 0.000 0.997 315 K CB -0.165 32.314 32.500 -0.035 0.000 0.807 315 K HN 0.301 nan 8.250 nan 0.000 0.497 316 L N 2.921 124.144 121.223 -0.001 0.000 2.559 316 L HA -0.036 4.305 4.340 0.001 0.000 0.274 316 L C 0.513 177.388 176.870 0.008 0.000 1.205 316 L CA 0.929 55.761 54.840 -0.015 0.000 0.907 316 L CB -0.086 41.986 42.059 0.021 0.000 1.153 316 L HN -0.018 nan 8.230 nan 0.000 0.490 317 K N 3.554 123.965 120.400 0.017 0.000 2.132 317 K HA 0.231 4.551 4.320 0.001 0.000 0.241 317 K C 0.883 177.496 176.600 0.022 0.000 1.000 317 K CA -0.915 55.387 56.287 0.025 0.000 0.911 317 K CB 1.067 33.588 32.500 0.035 0.000 1.093 317 K HN 0.398 nan 8.250 nan 0.000 0.460 318 E N 1.449 121.662 120.200 0.021 0.000 2.130 318 E HA -0.207 4.143 4.350 0.001 0.000 0.196 318 E C 0.614 177.253 176.600 0.065 0.000 0.998 318 E CA 1.613 58.028 56.400 0.024 0.000 0.806 318 E CB -0.087 29.621 29.700 0.014 0.000 0.738 318 E HN 0.591 nan 8.360 nan 0.000 0.459 319 D N 0.485 120.932 120.400 0.078 0.000 2.491 319 D HA 0.078 4.719 4.640 0.001 0.000 0.228 319 D C -0.425 176.016 176.300 0.235 0.000 1.183 319 D CA -0.232 53.848 54.000 0.133 0.000 0.827 319 D CB -0.104 40.719 40.800 0.039 0.000 0.989 319 D HN -0.192 nan 8.370 nan 0.000 0.494 320 D N 0.613 121.128 120.400 0.191 0.000 2.185 320 D HA 0.415 5.055 4.640 0.001 0.000 0.247 320 D C -0.683 175.603 176.300 -0.025 0.000 1.027 320 D CA -0.599 53.499 54.000 0.165 0.000 0.861 320 D CB 2.315 43.236 40.800 0.200 0.000 1.202 320 D HN 0.067 nan 8.370 nan 0.000 0.453 321 L N 2.516 123.630 121.223 -0.182 0.000 2.356 321 L HA 0.452 4.793 4.340 0.001 0.000 0.277 321 L C -1.668 175.188 176.870 -0.023 0.000 0.996 321 L CA -0.848 53.743 54.840 -0.414 0.000 0.822 321 L CB 1.571 42.991 42.059 -1.066 0.000 1.256 321 L HN 0.228 nan 8.230 nan 0.000 0.413 322 L N 6.156 127.407 121.223 0.047 0.000 2.272 322 L HA 0.608 4.949 4.340 0.001 0.000 0.289 322 L C -1.450 175.523 176.870 0.172 0.000 1.032 322 L CA 0.020 54.979 54.840 0.198 0.000 0.810 322 L CB 0.933 43.156 42.059 0.273 0.000 1.205 322 L HN 0.596 nan 8.230 nan 0.000 0.422 323 L N 6.747 128.068 121.223 0.162 0.000 2.333 323 L HA 0.568 4.909 4.340 0.001 0.000 0.280 323 L C -0.702 176.252 176.870 0.140 0.000 1.004 323 L CA -0.473 54.450 54.840 0.138 0.000 0.820 323 L CB 1.752 43.873 42.059 0.103 0.000 1.247 323 L HN 0.554 nan 8.230 nan 0.000 0.416 324 I N 2.294 122.941 120.570 0.128 0.000 2.436 324 I HA 0.553 4.723 4.170 0.001 0.000 0.289 324 I C -0.009 176.129 176.117 0.036 0.000 1.010 324 I CA -0.023 61.345 61.300 0.113 0.000 1.098 324 I CB 2.222 40.321 38.000 0.165 0.000 1.266 324 I HN 0.592 nan 8.210 nan 0.000 0.434 325 T N 3.731 118.278 114.554 -0.011 0.000 2.618 325 T HA 0.893 5.244 4.350 0.001 0.000 0.293 325 T C -1.593 173.015 174.700 -0.154 0.000 1.093 325 T CA -0.317 61.723 62.100 -0.101 0.000 1.061 325 T CB 1.848 70.629 68.868 -0.145 0.000 1.498 325 T HN 0.685 nan 8.240 nan 0.000 0.494 326 A N 0.163 122.828 122.820 -0.257 0.000 2.564 326 A HA 0.700 5.021 4.320 0.001 0.000 0.288 326 A C -0.330 177.008 177.584 -0.410 0.000 1.164 326 A CA 0.038 51.901 52.037 -0.290 0.000 0.712 326 A CB 1.235 20.073 19.000 -0.271 0.000 1.303 326 A HN 0.834 nan 8.150 nan 0.000 0.418 327 D N -1.450 118.724 120.400 -0.375 0.000 2.449 327 D HA 0.247 4.887 4.640 0.001 0.000 0.210 327 D C 0.295 176.640 176.300 0.075 0.000 1.094 327 D CA 1.249 55.119 54.000 -0.217 0.000 0.846 327 D CB -0.048 40.630 40.800 -0.202 0.000 1.003 327 D HN 0.840 nan 8.370 nan 0.000 0.504 328 H N -3.205 115.845 119.070 -0.034 0.000 2.829 328 H HA 0.540 5.096 4.556 0.001 0.000 0.261 328 H C -0.433 174.826 175.328 -0.114 0.000 1.464 328 H CA -0.988 55.035 56.048 -0.041 0.000 1.132 328 H CB 0.591 30.278 29.762 -0.124 0.000 1.800 328 H HN 0.031 nan 8.280 nan 0.000 0.548 329 G N -0.941 107.897 108.800 0.063 0.000 2.491 329 G HA2 0.449 4.410 3.960 0.001 0.000 0.327 329 G HA3 0.449 4.410 3.960 0.001 0.000 0.327 329 G C -0.859 174.093 174.900 0.086 0.000 1.189 329 G CA -0.660 44.439 45.100 -0.001 0.000 0.956 329 G HN 0.750 nan 8.290 nan 0.000 0.491 330 N N 0.092 118.816 118.700 0.041 0.000 2.884 330 N HA 0.049 4.789 4.740 0.001 0.000 0.211 330 N C -1.504 174.066 175.510 0.100 0.000 1.442 330 N CA -0.567 52.523 53.050 0.067 0.000 0.757 330 N CB 0.884 39.396 38.487 0.042 0.000 1.461 330 N HN 0.420 nan 8.380 nan 0.000 0.557 331 D N 1.930 122.356 120.400 0.044 0.000 2.363 331 D HA 0.101 4.742 4.640 0.001 0.000 0.263 331 D C -1.414 174.968 176.300 0.137 0.000 1.258 331 D CA -1.422 52.620 54.000 0.070 0.000 0.907 331 D CB 1.280 42.148 40.800 0.113 0.000 1.107 331 D HN 0.316 nan 8.370 nan 0.000 0.495 332 P HA -0.016 nan 4.420 nan 0.000 0.242 332 P C 1.139 178.493 177.300 0.090 0.000 1.197 332 P CA 0.487 63.676 63.100 0.149 0.000 0.765 332 P CB -0.250 31.567 31.700 0.196 0.000 0.936 333 I N -5.490 115.130 120.570 0.083 0.000 4.139 333 I HA 0.327 4.497 4.170 0.001 0.000 0.335 333 I C 0.811 176.960 176.117 0.053 0.000 1.327 333 I CA -0.544 60.770 61.300 0.023 0.000 1.112 333 I CB -0.701 37.246 38.000 -0.088 0.000 1.058 333 I HN -0.268 nan 8.210 nan 0.000 0.396 334 H N 3.628 122.717 119.070 0.032 0.000 2.871 334 H HA 0.314 4.871 4.556 0.001 0.000 0.355 334 H C -2.251 173.101 175.328 0.039 0.000 1.092 334 H CA -0.762 55.313 56.048 0.044 0.000 1.420 334 H CB 0.492 30.300 29.762 0.076 0.000 1.400 334 H HN 0.051 nan 8.280 nan 0.000 0.604 335 P HA 0.119 nan 4.420 nan 0.000 0.268 335 P C 0.144 177.447 177.300 0.004 0.000 1.208 335 P CA 1.039 64.039 63.100 -0.167 0.000 0.777 335 P CB 0.450 32.001 31.700 -0.249 0.000 0.875 336 G N 1.499 110.320 108.800 0.035 0.000 2.692 336 G HA2 -0.199 3.762 3.960 0.001 0.000 0.248 336 G HA3 -0.199 3.762 3.960 0.001 0.000 0.248 336 G C 0.547 175.523 174.900 0.127 0.000 1.340 336 G CA 0.340 45.486 45.100 0.078 0.000 0.896 336 G HN 0.737 nan 8.290 nan 0.000 0.570 337 T N -2.694 111.943 114.554 0.138 0.000 3.091 337 T HA 0.410 4.760 4.350 0.001 0.000 0.277 337 T C 0.342 175.206 174.700 0.274 0.000 0.996 337 T CA 0.994 63.210 62.100 0.194 0.000 0.897 337 T CB 0.527 69.490 68.868 0.158 0.000 1.109 337 T HN 0.696 nan 8.240 nan 0.000 0.534 338 D N 1.493 122.011 120.400 0.196 0.000 2.358 338 D HA 0.176 4.817 4.640 0.001 0.000 0.244 338 D C 0.048 176.453 176.300 0.175 0.000 1.163 338 D CA -0.410 53.681 54.000 0.152 0.000 0.945 338 D CB 0.599 41.446 40.800 0.078 0.000 1.152 338 D HN 0.437 nan 8.370 nan 0.000 0.451 339 H N -0.557 118.536 119.070 0.038 0.000 2.852 339 H HA 0.238 4.795 4.556 0.001 0.000 0.362 339 H C 0.096 175.365 175.328 -0.097 0.000 1.122 339 H CA -0.139 55.869 56.048 -0.066 0.000 1.419 339 H CB 0.577 30.214 29.762 -0.208 0.000 1.401 339 H HN 0.268 nan 8.280 nan 0.000 0.609 340 T N 0.399 114.954 114.554 0.002 0.000 2.824 340 T HA 0.271 4.621 4.350 0.001 0.000 0.280 340 T C 0.125 174.751 174.700 -0.123 0.000 0.995 340 T CA -1.243 60.768 62.100 -0.147 0.000 1.009 340 T CB 1.699 70.400 68.868 -0.278 0.000 0.955 340 T HN 0.434 nan 8.240 nan 0.000 0.452 341 R N 2.175 122.557 120.500 -0.195 0.000 2.309 341 R HA 0.296 4.636 4.340 0.001 0.000 0.331 341 R C -0.338 175.834 176.300 -0.212 0.000 1.116 341 R CA 0.215 56.119 56.100 -0.326 0.000 0.970 341 R CB -0.507 29.407 30.300 -0.642 0.000 1.024 341 R HN 0.788 nan 8.270 nan 0.000 0.472 342 E N 2.925 123.039 120.200 -0.144 0.000 2.369 342 E HA 0.197 4.548 4.350 0.001 0.000 0.270 342 E C -0.921 175.651 176.600 -0.046 0.000 0.909 342 E CA -1.177 55.170 56.400 -0.089 0.000 0.775 342 E CB 1.167 30.849 29.700 -0.030 0.000 1.270 342 E HN 0.347 nan 8.360 nan 0.000 0.445 343 Y N 0.485 120.799 120.300 0.023 0.000 2.578 343 Y HA 0.098 4.648 4.550 0.001 0.000 0.339 343 Y C 0.571 176.480 175.900 0.015 0.000 1.231 343 Y CA -0.178 57.955 58.100 0.056 0.000 1.461 343 Y CB 0.427 38.900 38.460 0.023 0.000 1.323 343 Y HN 0.175 nan 8.280 nan 0.000 0.590 344 V N 1.968 121.988 119.914 0.176 0.000 2.581 344 V HA 0.669 4.790 4.120 0.001 0.000 0.303 344 V C -2.639 173.426 176.094 -0.049 0.000 1.041 344 V CA -2.938 59.337 62.300 -0.041 0.000 0.907 344 V CB 1.611 33.264 31.823 -0.284 0.000 0.994 344 V HN 0.561 nan 8.190 nan 0.000 0.442 345 P HA 0.356 nan 4.420 nan 0.000 0.272 345 P C -1.087 176.169 177.300 -0.073 0.000 1.240 345 P CA -0.218 62.845 63.100 -0.062 0.000 0.791 345 P CB 1.338 33.000 31.700 -0.063 0.000 0.978 346 L N 1.841 123.037 121.223 -0.045 0.000 2.476 346 L HA 0.476 4.817 4.340 0.001 0.000 0.269 346 L C -1.533 175.335 176.870 -0.002 0.000 0.965 346 L CA -0.469 54.340 54.840 -0.051 0.000 0.845 346 L CB 1.191 43.181 42.059 -0.115 0.000 1.259 346 L HN 0.195 nan 8.230 nan 0.000 0.403 347 L N 4.874 126.119 121.223 0.037 0.000 2.362 347 L HA 0.935 5.275 4.340 0.001 0.000 0.275 347 L C -0.361 176.582 176.870 0.122 0.000 0.998 347 L CA -0.728 54.169 54.840 0.097 0.000 0.820 347 L CB 2.068 44.197 42.059 0.117 0.000 1.270 347 L HN 0.764 nan 8.230 nan 0.000 0.415 348 A N 3.035 125.950 122.820 0.158 0.000 2.363 348 A HA 0.627 4.947 4.320 0.001 0.000 0.296 348 A C -1.761 175.993 177.584 0.283 0.000 1.237 348 A CA -0.339 51.809 52.037 0.185 0.000 0.773 348 A CB 0.640 19.724 19.000 0.140 0.000 1.153 348 A HN 0.575 nan 8.150 nan 0.000 0.473 349 Y N 2.105 122.461 120.300 0.094 0.000 2.391 349 Y HA 0.699 5.250 4.550 0.001 0.000 0.341 349 Y C -0.391 175.537 175.900 0.046 0.000 0.965 349 Y CA -0.843 57.304 58.100 0.079 0.000 1.067 349 Y CB 2.024 40.510 38.460 0.044 0.000 1.199 349 Y HN 0.625 nan 8.280 nan 0.000 0.450 350 S N 6.512 121.887 115.700 -0.541 0.000 2.536 350 S HA 0.495 4.965 4.470 0.001 0.000 0.287 350 S C -2.434 171.758 174.600 -0.681 0.000 1.101 350 S CA -1.852 55.995 58.200 -0.588 0.000 0.950 350 S CB 1.882 65.022 63.200 -0.099 0.000 1.056 350 S HN 0.527 nan 8.310 nan 0.000 0.481 351 P HA -0.075 nan 4.420 nan 0.000 0.223 351 P C 1.267 178.536 177.300 -0.052 0.000 1.144 351 P CA 1.034 64.009 63.100 -0.209 0.000 0.783 351 P CB -0.071 31.570 31.700 -0.098 0.000 0.771 352 S N -1.805 113.878 115.700 -0.029 0.000 2.515 352 S HA -0.028 4.443 4.470 0.001 0.000 0.231 352 S C 1.093 175.728 174.600 0.058 0.000 0.987 352 S CA 0.457 58.674 58.200 0.029 0.000 0.936 352 S CB -1.067 62.164 63.200 0.052 0.000 0.766 352 S HN 0.112 nan 8.310 nan 0.000 0.528 353 M N 2.275 121.923 119.600 0.079 0.000 3.042 353 M HA 0.251 4.731 4.480 0.001 0.000 0.283 353 M C 0.851 177.207 176.300 0.094 0.000 1.473 353 M CA -0.358 55.020 55.300 0.131 0.000 1.583 353 M CB 0.355 33.082 32.600 0.211 0.000 1.221 353 M HN -0.012 nan 8.290 nan 0.000 0.518 354 K N 1.713 122.152 120.400 0.065 0.000 2.097 354 K HA -0.102 4.218 4.320 0.001 0.000 0.206 354 K C 0.971 177.588 176.600 0.029 0.000 1.049 354 K CA 1.199 57.511 56.287 0.042 0.000 0.933 354 K CB 0.109 32.627 32.500 0.030 0.000 0.717 354 K HN 0.640 nan 8.250 nan 0.000 0.442 355 E N 0.470 120.684 120.200 0.024 0.000 2.723 355 E HA 0.278 4.629 4.350 0.001 0.000 0.219 355 E C 0.501 177.086 176.600 -0.024 0.000 1.060 355 E CA -0.033 56.367 56.400 -0.000 0.000 1.291 355 E CB -0.282 29.417 29.700 -0.002 0.000 1.265 355 E HN 0.181 nan 8.360 nan 0.000 0.438 356 G N 0.252 109.043 108.800 -0.014 0.000 2.697 356 G HA2 -0.178 3.782 3.960 0.001 0.000 0.240 356 G HA3 -0.178 3.782 3.960 0.001 0.000 0.240 356 G C 0.157 174.959 174.900 -0.164 0.000 1.346 356 G CA -0.467 44.601 45.100 -0.054 0.000 0.887 356 G HN 0.683 nan 8.290 nan 0.000 0.569 357 G N -1.467 107.155 108.800 -0.297 0.000 3.016 357 G HA2 0.911 4.871 3.960 0.001 0.000 0.270 357 G HA3 0.911 4.871 3.960 0.001 0.000 0.270 357 G C -0.251 174.259 174.900 -0.650 0.000 1.352 357 G CA 0.596 45.169 45.100 -0.879 0.000 1.060 357 G HN 1.501 nan 8.290 nan 0.000 0.538 358 Q N -1.658 117.580 119.800 -0.936 0.000 2.893 358 Q HA 0.495 4.836 4.340 0.001 0.000 0.331 358 Q C -1.065 174.501 176.000 -0.723 0.000 0.893 358 Q CA -0.887 54.655 55.803 -0.435 0.000 0.783 358 Q CB 1.488 30.092 28.738 -0.222 0.000 1.440 358 Q HN 0.458 nan 8.270 nan 0.000 0.508 359 E N 0.711 120.475 120.200 -0.726 0.000 2.344 359 E HA 0.183 4.534 4.350 0.001 0.000 0.270 359 E C -0.946 175.444 176.600 -0.350 0.000 1.021 359 E CA -0.433 55.460 56.400 -0.845 0.000 0.887 359 E CB 0.592 30.056 29.700 -0.393 0.000 0.997 359 E HN 0.297 nan 8.360 nan 0.000 0.429 360 L N 6.302 127.330 121.223 -0.325 0.000 2.399 360 L HA 0.361 4.702 4.340 0.001 0.000 0.266 360 L C -2.081 174.708 176.870 -0.134 0.000 1.114 360 L CA -2.308 52.423 54.840 -0.182 0.000 0.804 360 L CB 0.327 42.233 42.059 -0.254 0.000 1.146 360 L HN 0.539 nan 8.230 nan 0.000 0.451 361 P HA 0.012 nan 4.420 nan 0.000 0.269 361 P C -0.350 176.928 177.300 -0.037 0.000 1.209 361 P CA -0.538 62.538 63.100 -0.040 0.000 0.776 361 P CB 0.324 32.020 31.700 -0.006 0.000 0.876 362 L N 3.897 125.108 121.223 -0.019 0.000 2.640 362 L HA -0.061 4.280 4.340 0.001 0.000 0.280 362 L C 0.238 177.139 176.870 0.052 0.000 1.229 362 L CA 0.702 55.545 54.840 0.005 0.000 0.919 362 L CB -0.224 41.847 42.059 0.020 0.000 1.168 362 L HN 0.383 nan 8.230 nan 0.000 0.496 363 R N 5.657 126.202 120.500 0.074 0.000 2.296 363 R HA 0.102 4.443 4.340 0.001 0.000 0.323 363 R C 0.885 177.292 176.300 0.178 0.000 1.067 363 R CA -0.083 56.097 56.100 0.133 0.000 0.946 363 R CB 0.186 30.579 30.300 0.155 0.000 0.991 363 R HN 0.621 nan 8.270 nan 0.000 0.448 364 Q N 0.214 120.104 119.800 0.150 0.000 2.435 364 Q HA -0.019 4.321 4.340 0.001 0.000 0.207 364 Q C 0.206 176.280 176.000 0.122 0.000 0.956 364 Q CA 0.856 56.736 55.803 0.129 0.000 0.917 364 Q CB 0.538 29.332 28.738 0.093 0.000 0.997 364 Q HN 0.539 nan 8.270 nan 0.000 0.497 365 T N -1.960 112.697 114.554 0.171 0.000 2.932 365 T HA 0.255 4.606 4.350 0.001 0.000 0.318 365 T C -0.118 174.789 174.700 0.345 0.000 1.265 365 T CA -0.725 61.475 62.100 0.165 0.000 1.036 365 T CB 0.665 69.608 68.868 0.126 0.000 1.209 365 T HN -0.101 nan 8.240 nan 0.000 0.484 366 F N 2.095 122.119 119.950 0.122 0.000 2.307 366 F HA 0.102 4.629 4.527 0.001 0.000 0.301 366 F C 2.669 178.559 175.800 0.149 0.000 1.076 366 F CA 0.950 59.025 58.000 0.126 0.000 1.383 366 F CB -1.453 37.613 39.000 0.109 0.000 1.055 366 F HN 0.760 nan 8.300 nan 0.000 0.526 367 A N -0.131 122.893 122.820 0.340 0.000 2.178 367 A HA -0.168 4.152 4.320 0.001 0.000 0.218 367 A C 1.828 179.538 177.584 0.210 0.000 1.157 367 A CA 1.478 53.675 52.037 0.267 0.000 0.689 367 A CB -0.716 18.447 19.000 0.271 0.000 0.787 367 A HN 0.200 nan 8.150 nan 0.000 0.465 368 D N 0.030 120.572 120.400 0.236 0.000 2.219 368 D HA -0.093 4.548 4.640 0.001 0.000 0.205 368 D C 1.698 178.085 176.300 0.146 0.000 0.970 368 D CA 0.815 54.946 54.000 0.219 0.000 0.851 368 D CB -0.209 40.794 40.800 0.339 0.000 0.943 368 D HN 0.565 nan 8.370 nan 0.000 0.488 369 I N 0.490 121.178 120.570 0.197 0.000 2.202 369 I HA -0.126 4.044 4.170 0.001 0.000 0.242 369 I C 2.500 178.593 176.117 -0.039 0.000 1.091 369 I CA 1.234 62.590 61.300 0.094 0.000 1.368 369 I CB -0.478 37.589 38.000 0.112 0.000 1.058 369 I HN 0.031 nan 8.210 nan 0.000 0.410 370 G N 0.548 109.365 108.800 0.029 0.000 2.418 370 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 370 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 370 G C 1.865 176.752 174.900 -0.023 0.000 1.158 370 G CA 0.841 45.949 45.100 0.013 0.000 0.771 370 G HN 0.484 nan 8.290 nan 0.000 0.545 371 A N 0.350 123.159 122.820 -0.019 0.000 1.902 371 A HA -0.035 4.285 4.320 0.001 0.000 0.217 371 A C 2.539 180.032 177.584 -0.152 0.000 1.181 371 A CA 2.497 54.502 52.037 -0.053 0.000 0.623 371 A CB -0.999 17.987 19.000 -0.023 0.000 0.818 371 A HN 0.303 nan 8.150 nan 0.000 0.443 372 T N -0.230 114.149 114.554 -0.293 0.000 2.652 372 T HA -0.137 4.213 4.350 0.001 0.000 0.267 372 T C 1.893 176.426 174.700 -0.279 0.000 1.039 372 T CA 1.720 63.544 62.100 -0.459 0.000 1.153 372 T CB -0.526 67.749 68.868 -0.988 0.000 0.863 372 T HN 0.166 nan 8.240 nan 0.000 0.428 373 V N 1.716 121.514 119.914 -0.193 0.000 2.343 373 V HA -0.166 3.954 4.120 0.001 0.000 0.247 373 V C 2.886 178.976 176.094 -0.006 0.000 1.051 373 V CA 1.696 63.950 62.300 -0.077 0.000 1.036 373 V CB -1.236 30.564 31.823 -0.037 0.000 0.654 373 V HN 0.540 nan 8.190 nan 0.000 0.451 374 A N -0.441 122.361 122.820 -0.030 0.000 1.898 374 A HA -0.259 4.061 4.320 0.001 0.000 0.216 374 A C 2.302 179.871 177.584 -0.025 0.000 1.181 374 A CA 1.941 53.976 52.037 -0.004 0.000 0.620 374 A CB -0.477 18.520 19.000 -0.005 0.000 0.819 374 A HN 0.623 nan 8.150 nan 0.000 0.442 375 E N 0.002 120.156 120.200 -0.077 0.000 2.072 375 E HA -0.223 4.128 4.350 0.001 0.000 0.191 375 E C 2.072 178.594 176.600 -0.129 0.000 0.985 375 E CA 1.085 57.431 56.400 -0.091 0.000 0.801 375 E CB -0.275 29.358 29.700 -0.111 0.000 0.750 375 E HN 0.692 nan 8.360 nan 0.000 0.452 376 N N -0.152 118.423 118.700 -0.209 0.000 2.094 376 N HA -0.189 4.551 4.740 0.001 0.000 0.191 376 N C 1.335 176.577 175.510 -0.447 0.000 1.023 376 N CA 1.259 54.092 53.050 -0.362 0.000 0.857 376 N CB -0.172 38.015 38.487 -0.500 0.000 1.013 376 N HN 0.182 nan 8.380 nan 0.000 0.426 377 F N -0.184 119.663 119.950 -0.172 0.000 2.765 377 F HA 0.281 4.809 4.527 0.000 0.000 0.302 377 F C 1.648 177.406 175.800 -0.071 0.000 1.111 377 F CA 0.293 58.140 58.000 -0.255 0.000 1.359 377 F CB 0.262 38.834 39.000 -0.712 0.000 1.097 377 F HN 0.125 nan 8.300 nan 0.000 0.577 378 G N 1.550 110.395 108.800 0.076 0.000 2.198 378 G HA2 -0.217 3.743 3.960 0.001 0.000 0.257 378 G HA3 -0.217 3.743 3.960 0.001 0.000 0.257 378 G C 0.008 174.972 174.900 0.107 0.000 1.042 378 G CA 0.211 45.359 45.100 0.081 0.000 0.791 378 G HN 0.426 nan 8.290 nan 0.000 0.502 379 V N -3.733 116.238 119.914 0.095 0.000 3.093 379 V HA 0.777 4.897 4.120 0.001 0.000 0.320 379 V C 1.040 177.163 176.094 0.048 0.000 1.093 379 V CA -1.275 61.079 62.300 0.090 0.000 1.016 379 V CB 1.549 33.431 31.823 0.098 0.000 1.096 379 V HN 0.400 nan 8.190 nan 0.000 0.452 380 K N 2.108 122.533 120.400 0.041 0.000 2.491 380 K HA 0.084 4.404 4.320 0.001 0.000 0.279 380 K C 0.034 176.645 176.600 0.019 0.000 1.026 380 K CA -0.156 56.146 56.287 0.025 0.000 1.070 380 K CB 0.204 32.718 32.500 0.024 0.000 0.887 380 K HN 0.657 nan 8.250 nan 0.000 0.481 381 M N 5.659 125.264 119.600 0.009 0.000 2.243 381 M HA 0.150 4.631 4.480 0.001 0.000 0.341 381 M C -1.745 174.563 176.300 0.013 0.000 1.130 381 M CA -1.992 53.311 55.300 0.004 0.000 1.162 381 M CB -0.082 32.513 32.600 -0.008 0.000 1.497 381 M HN 0.541 nan 8.290 nan 0.000 0.456 382 P HA 0.126 nan 4.420 nan 0.000 0.274 382 P C 0.152 177.461 177.300 0.015 0.000 1.237 382 P CA -0.190 62.945 63.100 0.059 0.000 0.793 382 P CB 0.743 32.510 31.700 0.112 0.000 0.977 383 E N -0.219 119.977 120.200 -0.006 0.000 2.338 383 E HA -0.120 4.231 4.350 0.001 0.000 0.197 383 E C -0.343 175.945 176.600 -0.520 0.000 1.007 383 E CA 0.873 57.123 56.400 -0.250 0.000 0.849 383 E CB -0.000 29.537 29.700 -0.271 0.000 0.774 383 E HN 0.441 nan 8.360 nan 0.000 0.506 384 Y N -1.321 119.024 120.300 0.075 0.000 2.553 384 Y HA 0.548 5.099 4.550 0.001 0.000 0.347 384 Y C 0.219 176.164 175.900 0.076 0.000 1.019 384 Y CA -0.386 57.757 58.100 0.071 0.000 1.032 384 Y CB 2.574 41.097 38.460 0.104 0.000 1.284 384 Y HN -0.013 nan 8.280 nan 0.000 0.466 385 G N 0.684 109.616 108.800 0.220 0.000 2.770 385 G HA2 0.147 4.108 3.960 0.001 0.000 0.686 385 G HA3 0.147 4.108 3.960 0.001 0.000 0.686 385 G C -1.258 173.699 174.900 0.096 0.000 1.180 385 G CA -1.089 44.107 45.100 0.161 0.000 0.767 385 G HN 0.579 nan 8.290 nan 0.000 0.646 386 T N 1.413 116.025 114.554 0.098 0.000 2.786 386 T HA 0.621 4.972 4.350 0.001 0.000 0.283 386 T C 0.625 175.356 174.700 0.053 0.000 0.992 386 T CA 0.230 62.371 62.100 0.067 0.000 0.954 386 T CB 1.560 70.477 68.868 0.082 0.000 0.934 386 T HN 1.196 nan 8.240 nan 0.000 0.440 387 S N 2.084 117.768 115.700 -0.027 0.000 2.560 387 S HA 0.203 4.674 4.470 0.001 0.000 0.284 387 S C 0.569 175.123 174.600 -0.076 0.000 1.327 387 S CA -0.499 57.610 58.200 -0.150 0.000 1.055 387 S CB -0.153 62.954 63.200 -0.155 0.000 0.868 387 S HN 0.638 nan 8.310 nan 0.000 0.506 388 F N 3.648 123.577 119.950 -0.035 0.000 2.668 388 F HA 0.386 4.914 4.527 0.001 0.000 0.301 388 F C 0.938 176.681 175.800 -0.095 0.000 1.106 388 F CA -0.736 57.225 58.000 -0.065 0.000 1.289 388 F CB -0.244 38.715 39.000 -0.069 0.000 1.006 388 F HN 0.494 nan 8.300 nan 0.000 0.535 389 L N 1.770 122.880 121.223 -0.188 0.000 2.012 389 L HA -0.154 4.187 4.340 0.001 0.000 0.210 389 L C 1.923 178.760 176.870 -0.055 0.000 1.073 389 L CA 2.017 56.783 54.840 -0.123 0.000 0.748 389 L CB -0.746 41.216 42.059 -0.162 0.000 0.891 389 L HN 0.186 nan 8.230 nan 0.000 0.431 390 N N -0.066 118.598 118.700 -0.060 0.000 2.396 390 N HA -0.144 4.597 4.740 0.001 0.000 0.180 390 N C 1.472 176.950 175.510 -0.054 0.000 1.028 390 N CA 1.114 54.131 53.050 -0.055 0.000 0.893 390 N CB -0.194 38.266 38.487 -0.046 0.000 0.967 390 N HN 0.595 nan 8.380 nan 0.000 0.440 391 E N 0.239 120.409 120.200 -0.049 0.000 2.478 391 E HA 0.037 4.388 4.350 0.001 0.000 0.198 391 E C 0.423 176.834 176.600 -0.314 0.000 1.046 391 E CA 0.174 56.518 56.400 -0.094 0.000 0.870 391 E CB 0.269 29.946 29.700 -0.038 0.000 0.818 391 E HN 0.319 nan 8.360 nan 0.000 0.527 392 L N 0.000 121.038 121.223 -0.308 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.521 54.840 -0.531 0.000 0.813 392 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502