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 2h9a_1_A DATA FIRST_RESID 59 DATA SEQUENCE PPVALIKVGK GEKVLEIGHE TVLFRHDKRF EHPCGLAILV EDTLSEGEIK DATA SEQUENCE ERVEKINKLV FDRVGQMHSV NLVALKGSSQ DAATFAKAVA TAREVTDLPF DATA SEQUENCE ILIGTPEQLA AALETEGANN PLLYAATADN YEQMVELAKK YNVPLTVSAK DATA SEQUENCE GLDALAELVQ KITALGYKNL ILDPQPENIS EGLFYQTQIR RLAIKKLFRP DATA SEQUENCE FGYPTIAFAL DENPYQAVME ASVYIAKYAG IIVLNTVEPA DILPLITLRL DATA SEQUENCE NIYTDPQKPI AVEPKVYEIL NPGPDAPVFI TTNFSLTYFC VAGDVEGARI DATA SEQUENCE PAYILPVDTD GTSVLTAWAA GKFTPEKIAQ FLKESGIAEK VNHRKAILPG DATA SEQUENCE GVAVLSGKLQ ELSGWEILVG PRESSGINSF IKQ 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.256 177.300 -0.074 0.000 1.155 59 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 59 P CB 0.000 31.588 31.700 -0.186 0.000 0.726 60 P HA -0.078 nan 4.420 nan 0.000 0.215 60 P C 0.113 177.364 177.300 -0.082 0.000 1.163 60 P CA 1.129 64.195 63.100 -0.056 0.000 0.894 60 P CB 0.146 31.825 31.700 -0.034 0.000 0.791 61 V N -0.927 118.962 119.914 -0.042 0.000 2.483 61 V HA 0.588 4.708 4.120 0.000 0.000 0.297 61 V C 0.141 176.235 176.094 0.001 0.000 1.027 61 V CA -1.467 60.793 62.300 -0.066 0.000 0.855 61 V CB 1.186 33.004 31.823 -0.007 0.000 0.995 61 V HN 0.141 nan 8.190 nan 0.000 0.424 62 A N 4.346 127.065 122.820 -0.169 0.000 2.466 62 A HA 0.521 4.841 4.320 0.000 0.000 0.238 62 A C -0.421 177.073 177.584 -0.150 0.000 1.074 62 A CA 0.003 51.972 52.037 -0.114 0.000 0.774 62 A CB 0.217 19.110 19.000 -0.178 0.000 1.015 62 A HN 0.879 nan 8.150 nan 0.000 0.498 63 L N 2.983 123.978 121.223 -0.379 0.000 2.292 63 L HA 0.548 4.888 4.340 0.000 0.000 0.284 63 L C -0.621 176.090 176.870 -0.264 0.000 1.065 63 L CA 0.002 54.521 54.840 -0.535 0.000 0.806 63 L CB 0.640 42.129 42.059 -0.949 0.000 1.175 63 L HN 0.523 nan 8.230 nan 0.000 0.431 64 I N 4.568 125.021 120.570 -0.195 0.000 2.647 64 I HA 0.427 4.597 4.170 0.000 0.000 0.295 64 I C -0.582 175.469 176.117 -0.110 0.000 1.078 64 I CA -0.717 60.521 61.300 -0.102 0.000 1.048 64 I CB 1.960 39.942 38.000 -0.030 0.000 1.239 64 I HN 0.610 nan 8.210 nan 0.000 0.421 65 K N 4.675 125.030 120.400 -0.074 0.000 2.345 65 K HA 0.733 5.053 4.320 0.000 0.000 0.255 65 K C -1.133 175.451 176.600 -0.027 0.000 0.934 65 K CA -0.766 55.484 56.287 -0.061 0.000 0.801 65 K CB 2.994 35.459 32.500 -0.059 0.000 1.137 65 K HN 0.253 nan 8.250 nan 0.000 0.424 66 V N 1.855 121.756 119.914 -0.023 0.000 2.459 66 V HA 0.664 4.784 4.120 0.000 0.000 0.295 66 V C 0.536 176.621 176.094 -0.015 0.000 1.029 66 V CA -0.158 62.139 62.300 -0.005 0.000 0.874 66 V CB 0.939 32.765 31.823 0.004 0.000 0.985 66 V HN 1.079 nan 8.190 nan 0.000 0.438 67 G N 4.401 113.191 108.800 -0.018 0.000 2.760 67 G HA2 -0.064 3.896 3.960 0.000 0.000 0.246 67 G HA3 -0.064 3.896 3.960 0.000 0.000 0.246 67 G C -0.740 174.139 174.900 -0.035 0.000 1.359 67 G CA 0.118 45.193 45.100 -0.042 0.000 0.861 67 G HN 1.234 nan 8.290 nan 0.000 0.541 68 K N -2.003 118.371 120.400 -0.044 0.000 2.428 68 K HA 0.708 5.028 4.320 0.000 0.000 0.279 68 K C 0.721 177.301 176.600 -0.035 0.000 1.041 68 K CA -0.215 56.053 56.287 -0.033 0.000 0.887 68 K CB 0.955 33.438 32.500 -0.027 0.000 1.535 68 K HN 2.472 nan 8.250 nan 0.000 0.417 69 G N 0.889 109.674 108.800 -0.025 0.000 2.386 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.295 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.295 69 G C 0.154 175.040 174.900 -0.024 0.000 0.979 69 G CA 1.199 46.285 45.100 -0.024 0.000 1.193 69 G HN 0.822 nan 8.290 nan 0.000 0.508 70 E N -2.414 117.775 120.200 -0.018 0.000 3.916 70 E HA -0.298 4.052 4.350 0.000 0.000 0.331 70 E C 1.502 178.089 176.600 -0.022 0.000 0.729 70 E CA 1.663 58.053 56.400 -0.016 0.000 1.222 70 E CB -0.624 29.067 29.700 -0.015 0.000 1.633 70 E HN 0.545 nan 8.360 nan 0.000 0.437 71 K N 0.766 121.149 120.400 -0.030 0.000 2.374 71 K HA 0.219 4.539 4.320 0.000 0.000 0.202 71 K C 0.011 176.593 176.600 -0.031 0.000 1.040 71 K CA 0.125 56.391 56.287 -0.034 0.000 1.085 71 K CB 1.183 33.653 32.500 -0.050 0.000 0.873 71 K HN 0.069 nan 8.250 nan 0.000 0.539 72 V N 1.689 121.586 119.914 -0.028 0.000 2.901 72 V HA 0.086 4.206 4.120 0.000 0.000 0.307 72 V C -0.568 175.513 176.094 -0.022 0.000 1.084 72 V CA -0.075 62.209 62.300 -0.026 0.000 1.184 72 V CB 0.563 32.372 31.823 -0.023 0.000 0.941 72 V HN 0.227 nan 8.190 nan 0.000 0.493 73 L N 6.564 127.771 121.223 -0.028 0.000 2.325 73 L HA 0.594 4.934 4.340 0.000 0.000 0.281 73 L C -0.390 176.449 176.870 -0.052 0.000 1.004 73 L CA 0.149 54.971 54.840 -0.031 0.000 0.823 73 L CB 1.666 43.706 42.059 -0.031 0.000 1.236 73 L HN 0.751 nan 8.230 nan 0.000 0.415 74 E N 7.007 127.171 120.200 -0.060 0.000 2.165 74 E HA 0.561 4.911 4.350 0.000 0.000 0.266 74 E C -1.035 175.442 176.600 -0.205 0.000 0.889 74 E CA -0.472 55.842 56.400 -0.144 0.000 0.756 74 E CB 2.132 31.751 29.700 -0.136 0.000 1.131 74 E HN 0.684 nan 8.360 nan 0.000 0.411 75 I N -1.030 119.393 120.570 -0.245 0.000 2.865 75 I HA 0.896 5.066 4.170 0.000 0.000 0.302 75 I C 0.191 176.177 176.117 -0.217 0.000 1.140 75 I CA -0.683 60.507 61.300 -0.184 0.000 1.021 75 I CB 2.220 40.175 38.000 -0.076 0.000 1.233 75 I HN 0.688 nan 8.210 nan 0.000 0.427 76 G N 2.663 111.405 108.800 -0.097 0.000 2.352 76 G HA2 -0.040 3.920 3.960 0.000 0.000 0.324 76 G HA3 -0.040 3.920 3.960 0.000 0.000 0.324 76 G C -0.202 174.758 174.900 0.101 0.000 1.249 76 G CA -0.115 44.961 45.100 -0.039 0.000 1.053 76 G HN 1.326 nan 8.290 nan 0.000 0.492 77 H N -0.026 119.052 119.070 0.012 0.000 2.741 77 H HA -0.132 4.424 4.556 0.000 0.000 0.305 77 H C 0.131 175.548 175.328 0.148 0.000 1.169 77 H CA 0.820 56.915 56.048 0.078 0.000 1.144 77 H CB -0.621 29.214 29.762 0.122 0.000 1.397 77 H HN 0.500 nan 8.280 nan 0.000 0.409 78 E N 0.282 120.609 120.200 0.210 0.000 2.277 78 E HA 0.170 4.520 4.350 0.000 0.000 0.274 78 E C 1.360 178.009 176.600 0.082 0.000 1.022 78 E CA 0.530 57.025 56.400 0.157 0.000 0.853 78 E CB 1.543 31.296 29.700 0.087 0.000 1.086 78 E HN 0.509 nan 8.360 nan 0.000 0.397 79 T N -2.928 111.678 114.554 0.086 0.000 3.009 79 T HA 0.208 4.558 4.350 0.000 0.000 0.267 79 T C 0.619 175.345 174.700 0.042 0.000 0.942 79 T CA -0.048 62.077 62.100 0.041 0.000 0.883 79 T CB -0.137 68.749 68.868 0.030 0.000 1.192 79 T HN 0.257 nan 8.240 nan 0.000 0.524 80 V N -0.976 118.994 119.914 0.094 0.000 3.113 80 V HA 0.719 4.839 4.120 0.000 0.000 0.316 80 V C 0.622 176.779 176.094 0.104 0.000 1.125 80 V CA -1.181 61.178 62.300 0.098 0.000 1.026 80 V CB 1.943 33.826 31.823 0.099 0.000 1.080 80 V HN 0.144 nan 8.190 nan 0.000 0.444 81 L N -0.120 121.124 121.223 0.035 0.000 2.609 81 L HA 0.498 4.838 4.340 0.000 0.000 0.230 81 L C -0.381 176.307 176.870 -0.304 0.000 1.087 81 L CA 0.649 55.376 54.840 -0.189 0.000 0.874 81 L CB 0.318 42.159 42.059 -0.362 0.000 1.114 81 L HN 0.574 nan 8.230 nan 0.000 0.488 82 F N -0.658 119.371 119.950 0.132 0.000 2.536 82 F HA 0.298 4.825 4.527 0.000 0.000 0.322 82 F C 1.234 176.767 175.800 -0.446 0.000 1.144 82 F CA -1.121 56.820 58.000 -0.097 0.000 0.924 82 F CB 1.204 40.033 39.000 -0.284 0.000 1.181 82 F HN -0.128 nan 8.300 nan 0.000 0.438 83 R N 1.148 121.249 120.500 -0.666 0.000 2.139 83 R HA -0.248 4.092 4.340 0.000 0.000 0.243 83 R C 1.282 177.356 176.300 -0.377 0.000 1.145 83 R CA 2.504 58.048 56.100 -0.926 0.000 0.976 83 R CB -0.993 28.661 30.300 -1.077 0.000 0.866 83 R HN 0.870 nan 8.270 nan 0.000 0.449 84 H N -0.384 118.608 119.070 -0.131 0.000 2.545 84 H HA 0.092 4.648 4.556 0.000 0.000 0.282 84 H C 0.931 176.235 175.328 -0.040 0.000 1.020 84 H CA 1.026 57.029 56.048 -0.075 0.000 1.243 84 H CB -0.117 29.614 29.762 -0.050 0.000 1.377 84 H HN 0.234 nan 8.280 nan 0.000 0.581 85 D N -0.103 120.075 120.400 -0.369 0.000 2.183 85 D HA -0.007 4.633 4.640 0.000 0.000 0.203 85 D C 1.549 177.810 176.300 -0.064 0.000 0.969 85 D CA 1.307 55.208 54.000 -0.165 0.000 0.842 85 D CB 0.335 41.059 40.800 -0.127 0.000 0.957 85 D HN 0.568 nan 8.370 nan 0.000 0.484 86 K N -1.411 118.937 120.400 -0.088 0.000 2.848 86 K HA 0.131 4.451 4.320 0.000 0.000 0.263 86 K C -0.858 175.696 176.600 -0.077 0.000 2.232 86 K CA -0.299 55.960 56.287 -0.046 0.000 1.223 86 K CB 1.056 33.550 32.500 -0.011 0.000 2.521 86 K HN -0.005 nan 8.250 nan 0.000 0.364 87 R N -0.147 120.294 120.500 -0.098 0.000 3.062 87 R HA 0.184 4.524 4.340 0.000 0.000 0.279 87 R C -1.656 174.635 176.300 -0.015 0.000 1.003 87 R CA -0.784 55.234 56.100 -0.137 0.000 0.872 87 R CB -0.246 30.031 30.300 -0.038 0.000 1.280 87 R HN 0.068 nan 8.270 nan 0.000 0.516 88 F N 1.567 121.493 119.950 -0.039 0.000 2.396 88 F HA 0.249 4.776 4.527 0.000 0.000 0.343 88 F C 1.513 177.392 175.800 0.132 0.000 1.104 88 F CA -0.723 57.268 58.000 -0.015 0.000 1.161 88 F CB 1.408 40.216 39.000 -0.320 0.000 1.146 88 F HN 0.542 nan 8.300 nan 0.000 0.522 89 E N 1.065 121.478 120.200 0.355 0.000 2.140 89 E HA -0.015 4.335 4.350 0.000 0.000 0.191 89 E C 0.052 176.567 176.600 -0.141 0.000 0.973 89 E CA 0.938 57.390 56.400 0.087 0.000 0.829 89 E CB 0.214 29.933 29.700 0.031 0.000 0.781 89 E HN 0.508 nan 8.360 nan 0.000 0.466 90 H N 0.619 119.848 119.070 0.267 0.000 2.860 90 H HA 0.305 4.861 4.556 0.000 0.000 0.312 90 H C -2.391 172.751 175.328 -0.310 0.000 0.995 90 H CA -2.212 53.856 56.048 0.033 0.000 1.311 90 H CB 1.377 31.151 29.762 0.021 0.000 1.478 90 H HN -0.111 nan 8.280 nan 0.000 0.508 91 P HA -0.104 nan 4.420 nan 0.000 0.261 91 P C 0.348 177.262 177.300 -0.643 0.000 1.173 91 P CA 0.035 62.336 63.100 -1.333 0.000 0.760 91 P CB 0.296 31.646 31.700 -0.584 0.000 0.783 92 C N 2.446 121.412 119.300 -0.555 0.000 2.676 92 C HA 0.600 5.060 4.460 0.000 0.000 0.416 92 C C 1.169 176.079 174.990 -0.134 0.000 1.299 92 C CA -0.564 58.340 59.018 -0.189 0.000 2.048 92 C CB -0.441 27.267 27.740 -0.053 0.000 2.713 92 C HN 0.664 nan 8.230 nan 0.000 0.624 93 G N 1.791 110.536 108.800 -0.092 0.000 2.476 93 G HA2 0.533 4.493 3.960 0.000 0.000 0.269 93 G HA3 0.533 4.493 3.960 0.000 0.000 0.269 93 G C -0.853 174.012 174.900 -0.059 0.000 1.195 93 G CA -0.837 44.223 45.100 -0.065 0.000 0.843 93 G HN 0.884 nan 8.290 nan 0.000 0.545 94 L N 1.173 122.375 121.223 -0.036 0.000 2.313 94 L HA 0.626 4.966 4.340 0.000 0.000 0.283 94 L C 0.414 177.268 176.870 -0.026 0.000 1.013 94 L CA -0.800 54.022 54.840 -0.031 0.000 0.816 94 L CB 1.826 43.885 42.059 0.000 0.000 1.236 94 L HN 0.617 nan 8.230 nan 0.000 0.419 95 A N 4.949 127.739 122.820 -0.050 0.000 2.340 95 A HA 0.845 5.165 4.320 0.000 0.000 0.331 95 A C -0.690 176.879 177.584 -0.026 0.000 1.140 95 A CA -0.545 51.471 52.037 -0.036 0.000 0.801 95 A CB 1.273 20.234 19.000 -0.065 0.000 1.234 95 A HN 0.515 nan 8.150 nan 0.000 0.469 96 I N 1.909 122.474 120.570 -0.010 0.000 2.474 96 I HA 0.304 4.474 4.170 0.000 0.000 0.294 96 I C -0.490 175.616 176.117 -0.019 0.000 1.005 96 I CA -0.606 60.689 61.300 -0.008 0.000 1.113 96 I CB 1.485 39.485 38.000 -0.000 0.000 1.289 96 I HN 0.617 nan 8.210 nan 0.000 0.436 97 L N 7.077 128.293 121.223 -0.012 0.000 2.349 97 L HA 0.452 4.792 4.340 0.000 0.000 0.275 97 L C -0.493 176.356 176.870 -0.034 0.000 1.115 97 L CA 0.214 55.044 54.840 -0.017 0.000 0.820 97 L CB 1.107 43.169 42.059 0.005 0.000 1.135 97 L HN 0.331 nan 8.230 nan 0.000 0.445 98 V N 4.742 124.624 119.914 -0.052 0.000 2.612 98 V HA 0.361 4.481 4.120 0.000 0.000 0.301 98 V C -0.475 175.589 176.094 -0.050 0.000 1.059 98 V CA -0.851 61.408 62.300 -0.067 0.000 0.886 98 V CB 1.685 33.434 31.823 -0.122 0.000 1.007 98 V HN 0.729 nan 8.190 nan 0.000 0.426 99 E N 2.904 123.087 120.200 -0.029 0.000 2.283 99 E HA 0.167 4.517 4.350 0.000 0.000 0.278 99 E C -0.030 176.565 176.600 -0.008 0.000 1.027 99 E CA -0.340 56.059 56.400 -0.001 0.000 0.843 99 E CB 1.419 31.119 29.700 0.000 0.000 1.062 99 E HN 0.867 nan 8.360 nan 0.000 0.401 100 D N 1.638 122.059 120.400 0.034 0.000 2.363 100 D HA -0.111 4.529 4.640 0.000 0.000 0.226 100 D C 1.192 177.501 176.300 0.015 0.000 1.020 100 D CA 0.488 54.498 54.000 0.016 0.000 0.892 100 D CB -0.156 40.709 40.800 0.109 0.000 0.900 100 D HN 0.399 nan 8.370 nan 0.000 0.531 101 T N -2.530 112.032 114.554 0.013 0.000 3.107 101 T HA 0.161 4.511 4.350 0.000 0.000 0.249 101 T C 0.779 175.476 174.700 -0.005 0.000 1.096 101 T CA -0.605 61.499 62.100 0.008 0.000 1.012 101 T CB -0.091 68.783 68.868 0.010 0.000 0.977 101 T HN -0.079 nan 8.240 nan 0.000 0.527 102 L N 3.587 124.802 121.223 -0.014 0.000 2.452 102 L HA 0.405 4.745 4.340 0.000 0.000 0.267 102 L C 0.998 177.855 176.870 -0.022 0.000 1.188 102 L CA -0.019 54.809 54.840 -0.020 0.000 0.821 102 L CB 0.993 43.034 42.059 -0.029 0.000 1.102 102 L HN 0.471 nan 8.230 nan 0.000 0.470 103 S N 1.108 116.796 115.700 -0.019 0.000 2.617 103 S HA 0.086 4.556 4.470 0.000 0.000 0.259 103 S C 1.046 175.631 174.600 -0.025 0.000 1.301 103 S CA 0.021 58.209 58.200 -0.019 0.000 0.984 103 S CB 0.356 63.547 63.200 -0.015 0.000 0.954 103 S HN 0.703 nan 8.310 nan 0.000 0.572 104 E N 1.172 121.358 120.200 -0.024 0.000 2.058 104 E HA -0.139 4.211 4.350 0.000 0.000 0.194 104 E C 2.083 178.669 176.600 -0.024 0.000 0.997 104 E CA 1.345 57.729 56.400 -0.027 0.000 0.801 104 E CB -1.066 28.621 29.700 -0.021 0.000 0.746 104 E HN 0.898 nan 8.360 nan 0.000 0.450 105 G N 0.504 109.293 108.800 -0.019 0.000 2.442 105 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 105 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 105 G C 1.324 176.213 174.900 -0.019 0.000 1.141 105 G CA 0.928 46.018 45.100 -0.017 0.000 0.763 105 G HN 0.326 nan 8.290 nan 0.000 0.554 106 E N -0.175 120.012 120.200 -0.021 0.000 2.107 106 E HA 0.012 4.362 4.350 0.000 0.000 0.191 106 E C 2.509 179.091 176.600 -0.030 0.000 0.982 106 E CA 0.349 56.735 56.400 -0.023 0.000 0.809 106 E CB -0.084 29.604 29.700 -0.021 0.000 0.756 106 E HN 0.486 nan 8.360 nan 0.000 0.459 107 I N 1.191 121.739 120.570 -0.038 0.000 2.179 107 I HA -0.285 3.885 4.170 0.000 0.000 0.242 107 I C 2.248 178.339 176.117 -0.044 0.000 1.088 107 I CA 1.191 62.459 61.300 -0.053 0.000 1.357 107 I CB -0.205 37.753 38.000 -0.070 0.000 1.051 107 I HN 0.023 nan 8.210 nan 0.000 0.409 108 K N 0.603 120.984 120.400 -0.032 0.000 2.002 108 K HA -0.253 4.067 4.320 0.000 0.000 0.209 108 K C 2.085 178.674 176.600 -0.019 0.000 1.048 108 K CA 1.737 58.011 56.287 -0.021 0.000 0.930 108 K CB -0.279 32.211 32.500 -0.017 0.000 0.714 108 K HN 0.321 nan 8.250 nan 0.000 0.438 109 E N 1.281 121.469 120.200 -0.019 0.000 2.070 109 E HA -0.274 4.076 4.350 0.000 0.000 0.197 109 E C 2.212 178.801 176.600 -0.019 0.000 1.004 109 E CA 1.351 57.741 56.400 -0.017 0.000 0.805 109 E CB 0.038 29.728 29.700 -0.016 0.000 0.744 109 E HN 0.159 nan 8.360 nan 0.000 0.451 110 R N -0.052 120.434 120.500 -0.023 0.000 2.070 110 R HA -0.126 4.214 4.340 0.000 0.000 0.233 110 R C 2.385 178.671 176.300 -0.023 0.000 1.137 110 R CA 1.633 57.718 56.100 -0.024 0.000 0.945 110 R CB -0.243 30.038 30.300 -0.032 0.000 0.845 110 R HN 0.120 nan 8.270 nan 0.000 0.430 111 V N 1.385 121.284 119.914 -0.025 0.000 2.392 111 V HA -0.237 3.883 4.120 0.000 0.000 0.249 111 V C 1.990 178.081 176.094 -0.005 0.000 1.059 111 V CA 2.074 64.368 62.300 -0.011 0.000 1.051 111 V CB -0.517 31.307 31.823 0.001 0.000 0.658 111 V HN 0.436 nan 8.190 nan 0.000 0.455 112 E N -0.020 120.173 120.200 -0.010 0.000 2.077 112 E HA -0.230 4.120 4.350 0.000 0.000 0.193 112 E C 2.309 178.896 176.600 -0.021 0.000 0.989 112 E CA 1.223 57.614 56.400 -0.014 0.000 0.800 112 E CB -0.155 29.535 29.700 -0.016 0.000 0.746 112 E HN 0.581 nan 8.360 nan 0.000 0.452 113 K N 0.438 120.826 120.400 -0.019 0.000 2.097 113 K HA -0.084 4.236 4.320 0.000 0.000 0.205 113 K C 2.140 178.727 176.600 -0.021 0.000 1.050 113 K CA 0.860 57.134 56.287 -0.021 0.000 0.938 113 K CB -0.062 32.429 32.500 -0.014 0.000 0.718 113 K HN 0.131 nan 8.250 nan 0.000 0.442 114 I N 1.569 122.131 120.570 -0.014 0.000 2.208 114 I HA -0.320 3.849 4.170 0.000 0.000 0.245 114 I C 1.641 177.747 176.117 -0.018 0.000 1.097 114 I CA 1.442 62.738 61.300 -0.007 0.000 1.363 114 I CB -0.473 37.529 38.000 0.003 0.000 1.051 114 I HN 0.263 nan 8.210 nan 0.000 0.413 115 N N 0.616 119.304 118.700 -0.021 0.000 2.205 115 N HA -0.170 4.570 4.740 0.000 0.000 0.186 115 N C 1.444 176.909 175.510 -0.074 0.000 1.015 115 N CA 0.721 53.750 53.050 -0.035 0.000 0.862 115 N CB 0.043 38.513 38.487 -0.028 0.000 0.986 115 N HN 0.200 nan 8.380 nan 0.000 0.429 116 K N 0.911 121.260 120.400 -0.084 0.000 2.525 116 K HA 0.057 4.377 4.320 0.000 0.000 0.192 116 K C 0.202 176.664 176.600 -0.229 0.000 1.029 116 K CA 0.250 56.454 56.287 -0.139 0.000 1.029 116 K CB -0.016 32.422 32.500 -0.104 0.000 0.814 116 K HN 0.325 nan 8.250 nan 0.000 0.503 117 L N 1.757 122.882 121.223 -0.162 0.000 2.533 117 L HA 0.129 4.469 4.340 0.000 0.000 0.239 117 L C -0.061 176.654 176.870 -0.258 0.000 1.376 117 L CA -0.403 54.334 54.840 -0.171 0.000 1.240 117 L CB 0.047 42.125 42.059 0.030 0.000 1.487 117 L HN -0.257 nan 8.230 nan 0.000 0.419 118 V N 0.991 120.555 119.914 -0.584 0.000 2.709 118 V HA 0.630 4.750 4.120 0.000 0.000 0.308 118 V C -1.158 174.447 176.094 -0.816 0.000 1.062 118 V CA -0.368 61.672 62.300 -0.433 0.000 0.901 118 V CB 2.332 34.011 31.823 -0.241 0.000 1.003 118 V HN 0.248 nan 8.190 nan 0.000 0.425 119 F N 2.996 122.949 119.950 0.006 0.000 2.591 119 F HA 0.548 5.075 4.527 0.000 0.000 0.309 119 F C -0.312 175.484 175.800 -0.007 0.000 1.098 119 F CA -0.843 57.158 58.000 0.002 0.000 0.937 119 F CB 1.848 40.857 39.000 0.015 0.000 1.250 119 F HN 0.380 nan 8.300 nan 0.000 0.447 120 D N 2.944 123.427 120.400 0.138 0.000 2.312 120 D HA 0.373 5.013 4.640 0.000 0.000 0.252 120 D C -0.223 176.114 176.300 0.062 0.000 1.150 120 D CA -0.051 53.967 54.000 0.030 0.000 0.870 120 D CB 0.867 41.653 40.800 -0.025 0.000 1.153 120 D HN 0.277 nan 8.370 nan 0.000 0.457 121 R N 1.404 121.935 120.500 0.050 0.000 2.538 121 R HA 0.262 4.602 4.340 0.000 0.000 0.292 121 R C -0.446 175.814 176.300 -0.068 0.000 1.008 121 R CA -1.030 55.098 56.100 0.047 0.000 0.896 121 R CB 1.947 32.333 30.300 0.143 0.000 1.187 121 R HN 0.235 nan 8.270 nan 0.000 0.440 122 V N 2.489 122.323 119.914 -0.134 0.000 5.578 122 V HA -0.313 3.807 4.120 0.000 0.000 0.275 122 V C 0.993 176.577 176.094 -0.849 0.000 0.642 122 V CA 2.140 64.319 62.300 -0.203 0.000 0.613 122 V CB -1.326 30.475 31.823 -0.036 0.000 0.301 122 V HN 1.279 nan 8.190 nan 0.000 0.782 123 G N 1.152 109.097 108.800 -1.426 0.000 2.168 123 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 123 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 123 G C -0.013 174.460 174.900 -0.711 0.000 0.977 123 G CA 0.872 44.850 45.100 -1.870 0.000 0.659 123 G HN 1.135 nan 8.290 nan 0.000 0.533 124 Q N -0.799 118.741 119.800 -0.435 0.000 2.394 124 Q HA 0.668 5.008 4.340 0.000 0.000 0.273 124 Q C 0.124 175.900 176.000 -0.373 0.000 1.089 124 Q CA -1.024 54.573 55.803 -0.344 0.000 0.812 124 Q CB 1.624 30.166 28.738 -0.326 0.000 1.353 124 Q HN 0.238 nan 8.270 nan 0.000 0.438 125 M N 2.885 122.269 119.600 -0.361 0.000 2.185 125 M HA 0.249 4.729 4.480 0.000 0.000 0.357 125 M C -1.580 174.450 176.300 -0.450 0.000 1.260 125 M CA 0.393 55.529 55.300 -0.272 0.000 1.124 125 M CB 0.211 32.707 32.600 -0.174 0.000 1.600 125 M HN 0.690 nan 8.290 nan 0.000 0.467 126 H N 2.757 121.833 119.070 0.009 0.000 2.806 126 H HA 0.646 5.202 4.556 0.000 0.000 0.367 126 H C -0.782 174.585 175.328 0.065 0.000 1.136 126 H CA -0.403 55.665 56.048 0.033 0.000 1.178 126 H CB 1.932 31.724 29.762 0.050 0.000 1.718 126 H HN 0.854 nan 8.280 nan 0.000 0.540 127 S N 0.323 116.126 115.700 0.172 0.000 2.727 127 S HA 0.464 4.934 4.470 0.000 0.000 0.278 127 S C -0.198 174.457 174.600 0.093 0.000 1.186 127 S CA -0.696 57.575 58.200 0.119 0.000 0.836 127 S CB 0.824 64.036 63.200 0.020 0.000 1.186 127 S HN 0.447 nan 8.310 nan 0.000 0.499 128 V N 0.072 120.028 119.914 0.071 0.000 3.185 128 V HA 0.552 4.672 4.120 0.000 0.000 0.305 128 V C -0.020 176.091 176.094 0.029 0.000 1.090 128 V CA 0.022 62.350 62.300 0.048 0.000 1.107 128 V CB 0.121 31.971 31.823 0.045 0.000 1.061 128 V HN 0.986 nan 8.190 nan 0.000 0.480 129 N N 1.466 120.178 118.700 0.019 0.000 2.143 129 N HA 0.492 5.232 4.740 0.000 0.000 0.222 129 N C -0.645 174.880 175.510 0.025 0.000 1.264 129 N CA -0.212 52.847 53.050 0.014 0.000 0.897 129 N CB 0.599 39.087 38.487 0.002 0.000 1.092 129 N HN 0.634 nan 8.380 nan 0.000 0.516 130 L N 0.184 121.432 121.223 0.040 0.000 2.465 130 L HA 0.609 4.949 4.340 0.000 0.000 0.257 130 L C -1.268 175.658 176.870 0.094 0.000 0.988 130 L CA -1.183 53.706 54.840 0.082 0.000 0.827 130 L CB 2.722 44.812 42.059 0.051 0.000 1.397 130 L HN -0.276 nan 8.230 nan 0.000 0.410 131 V N 1.304 121.323 119.914 0.174 0.000 2.384 131 V HA 0.635 4.755 4.120 0.000 0.000 0.287 131 V C 0.118 176.196 176.094 -0.027 0.000 1.020 131 V CA -0.547 61.784 62.300 0.051 0.000 0.850 131 V CB 1.573 33.403 31.823 0.010 0.000 0.987 131 V HN 0.794 nan 8.190 nan 0.000 0.436 132 A N 6.340 129.128 122.820 -0.053 0.000 2.366 132 A HA 0.721 5.041 4.320 0.000 0.000 0.322 132 A C -0.513 177.025 177.584 -0.076 0.000 1.397 132 A CA -0.320 51.693 52.037 -0.040 0.000 0.984 132 A CB -0.127 18.862 19.000 -0.018 0.000 1.149 132 A HN 0.803 nan 8.150 nan 0.000 0.540 133 L N 2.508 123.661 121.223 -0.116 0.000 2.313 133 L HA 0.309 4.649 4.340 0.000 0.000 0.282 133 L C 0.626 177.602 176.870 0.175 0.000 1.092 133 L CA 0.140 54.922 54.840 -0.096 0.000 0.831 133 L CB 1.006 42.864 42.059 -0.334 0.000 1.159 133 L HN 0.667 nan 8.230 nan 0.000 0.442 134 K N 2.366 122.860 120.400 0.158 0.000 2.265 134 K HA 0.384 4.704 4.320 0.000 0.000 0.267 134 K C 0.691 177.445 176.600 0.257 0.000 0.994 134 K CA -0.552 55.838 56.287 0.171 0.000 0.860 134 K CB 1.367 33.895 32.500 0.046 0.000 1.099 134 K HN 0.685 nan 8.250 nan 0.000 0.448 135 G N 2.461 111.347 108.800 0.142 0.000 3.397 135 G HA2 -0.044 3.916 3.960 0.000 0.000 0.248 135 G HA3 -0.044 3.916 3.960 0.000 0.000 0.248 135 G C 0.603 175.522 174.900 0.032 0.000 1.284 135 G CA -0.260 44.888 45.100 0.081 0.000 1.570 135 G HN 0.720 nan 8.290 nan 0.000 0.587 136 S N 0.800 116.533 115.700 0.054 0.000 2.420 136 S HA -0.245 4.225 4.470 0.000 0.000 0.237 136 S C 2.731 177.343 174.600 0.020 0.000 1.023 136 S CA 1.537 59.749 58.200 0.020 0.000 0.991 136 S CB -0.158 63.053 63.200 0.019 0.000 0.792 136 S HN 0.775 nan 8.310 nan 0.000 0.488 137 S N 0.553 116.280 115.700 0.045 0.000 2.419 137 S HA -0.198 4.272 4.470 0.000 0.000 0.233 137 S C 1.127 175.739 174.600 0.020 0.000 1.016 137 S CA 1.196 59.418 58.200 0.037 0.000 0.974 137 S CB -0.335 62.902 63.200 0.062 0.000 0.786 137 S HN 0.372 nan 8.310 nan 0.000 0.492 138 Q N -0.423 119.380 119.800 0.005 0.000 2.325 138 Q HA -0.205 4.135 4.340 0.000 0.000 0.153 138 Q C -0.472 175.522 176.000 -0.009 0.000 0.593 138 Q CA 1.782 57.574 55.803 -0.018 0.000 1.337 138 Q CB -2.181 26.549 28.738 -0.013 0.000 1.265 138 Q HN 0.818 nan 8.270 nan 0.000 0.987 139 D N -0.334 120.080 120.400 0.023 0.000 2.249 139 D HA 0.537 5.177 4.640 0.000 0.000 0.246 139 D C 0.991 177.335 176.300 0.074 0.000 1.114 139 D CA 0.754 54.776 54.000 0.037 0.000 0.854 139 D CB 1.065 41.889 40.800 0.040 0.000 1.132 139 D HN 0.184 nan 8.370 nan 0.000 0.461 140 A N 3.740 126.594 122.820 0.058 0.000 1.897 140 A HA 0.043 4.363 4.320 0.000 0.000 0.215 140 A C 2.085 179.740 177.584 0.119 0.000 1.181 140 A CA 1.532 53.627 52.037 0.096 0.000 0.620 140 A CB -0.799 18.234 19.000 0.056 0.000 0.821 140 A HN 0.659 nan 8.150 nan 0.000 0.443 141 A N -0.688 122.175 122.820 0.072 0.000 1.877 141 A HA -0.095 4.225 4.320 0.000 0.000 0.216 141 A C 2.316 179.933 177.584 0.056 0.000 1.186 141 A CA 2.356 54.425 52.037 0.054 0.000 0.620 141 A CB -1.330 17.689 19.000 0.032 0.000 0.822 141 A HN 0.427 nan 8.150 nan 0.000 0.443 142 T N -0.742 113.851 114.554 0.066 0.000 2.674 142 T HA -0.148 4.202 4.350 0.000 0.000 0.265 142 T C 1.641 176.380 174.700 0.065 0.000 1.039 142 T CA 1.600 63.733 62.100 0.055 0.000 1.150 142 T CB -0.445 68.459 68.868 0.060 0.000 0.864 142 T HN 0.424 nan 8.240 nan 0.000 0.427 143 F N 2.291 122.230 119.950 -0.019 0.000 2.069 143 F HA -0.086 4.441 4.527 0.000 0.000 0.298 143 F C 2.531 178.318 175.800 -0.022 0.000 1.113 143 F CA 1.125 59.110 58.000 -0.025 0.000 1.214 143 F CB -0.879 38.109 39.000 -0.020 0.000 0.978 143 F HN 0.149 nan 8.300 nan 0.000 0.474 144 A N -0.139 122.699 122.820 0.030 0.000 1.883 144 A HA -0.287 4.033 4.320 0.000 0.000 0.217 144 A C 2.153 179.672 177.584 -0.108 0.000 1.186 144 A CA 2.166 54.174 52.037 -0.048 0.000 0.624 144 A CB -0.868 18.156 19.000 0.040 0.000 0.822 144 A HN 0.383 nan 8.150 nan 0.000 0.444 145 K N 0.136 120.494 120.400 -0.070 0.000 2.148 145 K HA 0.054 4.374 4.320 0.000 0.000 0.204 145 K C 1.897 178.431 176.600 -0.110 0.000 1.050 145 K CA 1.574 57.821 56.287 -0.067 0.000 0.942 145 K CB -0.524 31.954 32.500 -0.036 0.000 0.724 145 K HN 0.334 nan 8.250 nan 0.000 0.446 146 A N 0.199 122.914 122.820 -0.176 0.000 1.898 146 A HA -0.080 4.240 4.320 0.000 0.000 0.216 146 A C 2.304 179.723 177.584 -0.274 0.000 1.181 146 A CA 1.617 53.527 52.037 -0.212 0.000 0.620 146 A CB -0.933 17.923 19.000 -0.239 0.000 0.819 146 A HN 0.210 nan 8.150 nan 0.000 0.442 147 V N -0.208 119.470 119.914 -0.394 0.000 2.358 147 V HA -0.117 4.003 4.120 0.000 0.000 0.246 147 V C 2.600 178.665 176.094 -0.048 0.000 1.047 147 V CA 2.349 64.461 62.300 -0.314 0.000 1.035 147 V CB -0.822 30.786 31.823 -0.359 0.000 0.658 147 V HN 0.573 nan 8.190 nan 0.000 0.452 148 A N -0.338 122.445 122.820 -0.062 0.000 1.877 148 A HA -0.194 4.126 4.320 0.000 0.000 0.216 148 A C 2.362 179.948 177.584 0.004 0.000 1.186 148 A CA 2.679 54.713 52.037 -0.005 0.000 0.620 148 A CB -1.351 17.636 19.000 -0.022 0.000 0.822 148 A HN 0.571 nan 8.150 nan 0.000 0.443 149 T N 0.388 114.923 114.554 -0.032 0.000 2.684 149 T HA -0.096 4.254 4.350 0.000 0.000 0.267 149 T C 2.216 176.916 174.700 0.001 0.000 1.036 149 T CA 1.858 63.943 62.100 -0.025 0.000 1.148 149 T CB -0.520 68.317 68.868 -0.050 0.000 0.863 149 T HN 0.620 nan 8.240 nan 0.000 0.436 150 A N 1.550 124.360 122.820 -0.016 0.000 1.933 150 A HA -0.108 4.212 4.320 0.000 0.000 0.218 150 A C 2.239 179.979 177.584 0.260 0.000 1.175 150 A CA 1.875 53.935 52.037 0.037 0.000 0.628 150 A CB -0.512 18.367 19.000 -0.201 0.000 0.814 150 A HN 0.299 nan 8.150 nan 0.000 0.444 151 R N 0.644 121.328 120.500 0.307 0.000 2.148 151 R HA -0.070 4.270 4.340 0.000 0.000 0.227 151 R C 1.601 177.939 176.300 0.063 0.000 1.103 151 R CA 1.864 58.083 56.100 0.198 0.000 0.983 151 R CB -0.634 29.735 30.300 0.116 0.000 0.874 151 R HN 0.686 nan 8.270 nan 0.000 0.451 152 E N -0.488 119.743 120.200 0.051 0.000 2.347 152 E HA -0.077 4.273 4.350 0.000 0.000 0.196 152 E C 1.104 177.714 176.600 0.017 0.000 1.008 152 E CA 1.241 57.651 56.400 0.018 0.000 0.852 152 E CB 0.247 29.952 29.700 0.009 0.000 0.783 152 E HN 0.365 nan 8.360 nan 0.000 0.505 153 V N -3.139 116.798 119.914 0.038 0.000 3.380 153 V HA 0.290 4.410 4.120 0.000 0.000 0.307 153 V C 0.258 176.371 176.094 0.032 0.000 1.434 153 V CA -0.131 62.184 62.300 0.026 0.000 1.075 153 V CB 0.893 32.727 31.823 0.018 0.000 0.954 153 V HN -0.005 nan 8.190 nan 0.000 0.444 154 T N 0.751 115.331 114.554 0.044 0.000 2.840 154 T HA 0.409 4.759 4.350 0.000 0.000 0.317 154 T C -0.740 173.944 174.700 -0.027 0.000 1.401 154 T CA 0.419 62.537 62.100 0.030 0.000 1.028 154 T CB 2.056 70.979 68.868 0.091 0.000 1.317 154 T HN 0.469 nan 8.240 nan 0.000 0.495 155 D N 1.763 122.133 120.400 -0.049 0.000 2.369 155 D HA 0.176 4.816 4.640 0.000 0.000 0.211 155 D C 0.752 176.978 176.300 -0.123 0.000 1.077 155 D CA -0.133 53.808 54.000 -0.098 0.000 0.842 155 D CB -0.198 40.560 40.800 -0.070 0.000 0.947 155 D HN 0.431 nan 8.370 nan 0.000 0.509 156 L N 1.204 122.386 121.223 -0.069 0.000 2.485 156 L HA 0.218 4.558 4.340 0.000 0.000 0.275 156 L C -1.989 174.790 176.870 -0.152 0.000 1.207 156 L CA -1.464 53.352 54.840 -0.040 0.000 0.855 156 L CB 0.206 42.304 42.059 0.066 0.000 1.114 156 L HN -0.174 nan 8.230 nan 0.000 0.485 157 P HA 0.148 nan 4.420 nan 0.000 0.272 157 P C -0.941 176.407 177.300 0.079 0.000 1.230 157 P CA 0.036 63.045 63.100 -0.151 0.000 0.788 157 P CB 0.470 32.136 31.700 -0.058 0.000 0.949 158 F N 0.250 120.192 119.950 -0.012 0.000 2.483 158 F HA 0.530 5.057 4.527 0.000 0.000 0.329 158 F C 0.672 176.484 175.800 0.019 0.000 1.064 158 F CA -1.182 56.816 58.000 -0.004 0.000 0.986 158 F CB 1.362 40.354 39.000 -0.012 0.000 1.218 158 F HN -0.059 nan 8.300 nan 0.000 0.484 159 I N 3.237 123.947 120.570 0.232 0.000 2.389 159 I HA 0.273 4.443 4.170 0.000 0.000 0.288 159 I C -0.982 175.242 176.117 0.179 0.000 0.999 159 I CA -0.596 60.801 61.300 0.162 0.000 1.129 159 I CB 1.826 39.881 38.000 0.091 0.000 1.288 159 I HN 0.299 nan 8.210 nan 0.000 0.444 160 L N 7.552 128.911 121.223 0.226 0.000 2.264 160 L HA 0.498 4.838 4.340 0.000 0.000 0.287 160 L C -0.326 176.691 176.870 0.245 0.000 1.039 160 L CA -0.379 54.646 54.840 0.308 0.000 0.829 160 L CB 0.715 42.976 42.059 0.335 0.000 1.211 160 L HN 0.486 nan 8.230 nan 0.000 0.427 161 I N 3.442 124.142 120.570 0.217 0.000 2.291 161 I HA 0.610 4.780 4.170 0.000 0.000 0.292 161 I C 0.749 176.787 176.117 -0.132 0.000 1.064 161 I CA 0.091 61.472 61.300 0.135 0.000 1.269 161 I CB 0.888 38.928 38.000 0.067 0.000 1.418 161 I HN 0.734 nan 8.210 nan 0.000 0.485 162 G N 3.312 112.001 108.800 -0.185 0.000 2.441 162 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 162 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 162 G C -0.648 174.100 174.900 -0.253 0.000 1.393 162 G CA -0.527 44.327 45.100 -0.410 0.000 0.796 162 G HN 0.452 nan 8.290 nan 0.000 0.494 163 T N -1.207 113.199 114.554 -0.247 0.000 2.766 163 T HA 0.465 4.815 4.350 0.000 0.000 0.295 163 T C -1.405 173.212 174.700 -0.138 0.000 1.024 163 T CA -0.666 61.343 62.100 -0.151 0.000 1.018 163 T CB 1.656 70.454 68.868 -0.118 0.000 1.002 163 T HN 0.125 nan 8.240 nan 0.000 0.532 164 P HA -0.073 nan 4.420 nan 0.000 0.215 164 P C 1.291 178.562 177.300 -0.050 0.000 1.153 164 P CA 1.096 64.156 63.100 -0.066 0.000 0.853 164 P CB 0.022 31.687 31.700 -0.059 0.000 0.788 165 E N -0.614 119.556 120.200 -0.050 0.000 2.106 165 E HA -0.176 4.174 4.350 0.000 0.000 0.192 165 E C 2.139 178.730 176.600 -0.016 0.000 0.984 165 E CA 1.168 57.553 56.400 -0.024 0.000 0.806 165 E CB -0.783 28.902 29.700 -0.023 0.000 0.750 165 E HN 0.401 nan 8.360 nan 0.000 0.458 166 Q N -0.306 119.451 119.800 -0.073 0.000 2.079 166 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 166 Q C 1.881 177.898 176.000 0.028 0.000 0.974 166 Q CA 0.857 56.617 55.803 -0.071 0.000 0.840 166 Q CB -0.095 28.386 28.738 -0.428 0.000 0.898 166 Q HN 0.186 nan 8.270 nan 0.000 0.430 167 L N 0.490 121.672 121.223 -0.067 0.000 2.083 167 L HA -0.139 4.201 4.340 0.000 0.000 0.209 167 L C 2.304 179.202 176.870 0.046 0.000 1.083 167 L CA 1.842 56.706 54.840 0.039 0.000 0.752 167 L CB -1.142 40.910 42.059 -0.012 0.000 0.899 167 L HN 0.164 nan 8.230 nan 0.000 0.433 168 A N -0.720 122.120 122.820 0.033 0.000 1.933 168 A HA -0.113 4.207 4.320 0.000 0.000 0.218 168 A C 2.506 180.125 177.584 0.058 0.000 1.175 168 A CA 1.674 53.743 52.037 0.054 0.000 0.628 168 A CB -0.823 18.216 19.000 0.066 0.000 0.814 168 A HN 0.375 nan 8.150 nan 0.000 0.444 169 A N -0.081 122.782 122.820 0.071 0.000 1.877 169 A HA 0.167 4.487 4.320 0.000 0.000 0.216 169 A C 2.517 180.137 177.584 0.060 0.000 1.186 169 A CA 2.095 54.175 52.037 0.072 0.000 0.620 169 A CB -1.041 18.011 19.000 0.086 0.000 0.822 169 A HN 1.037 nan 8.150 nan 0.000 0.443 170 A N -0.369 122.511 122.820 0.100 0.000 1.902 170 A HA -0.036 4.284 4.320 0.000 0.000 0.217 170 A C 2.116 179.681 177.584 -0.031 0.000 1.181 170 A CA 1.484 53.562 52.037 0.069 0.000 0.623 170 A CB -0.632 18.494 19.000 0.211 0.000 0.818 170 A HN 0.460 nan 8.150 nan 0.000 0.443 171 L N -0.309 120.837 121.223 -0.127 0.000 2.265 171 L HA -0.155 4.185 4.340 0.000 0.000 0.215 171 L C 2.422 179.042 176.870 -0.417 0.000 1.117 171 L CA 0.744 55.323 54.840 -0.434 0.000 0.782 171 L CB -0.391 41.152 42.059 -0.859 0.000 0.914 171 L HN 0.360 nan 8.230 nan 0.000 0.441 172 E N -0.207 119.927 120.200 -0.109 0.000 2.130 172 E HA -0.247 4.103 4.350 0.000 0.000 0.196 172 E C 2.120 178.739 176.600 0.033 0.000 0.998 172 E CA 2.117 58.554 56.400 0.061 0.000 0.806 172 E CB -0.173 29.573 29.700 0.076 0.000 0.738 172 E HN 0.671 nan 8.360 nan 0.000 0.459 173 T N -0.530 114.015 114.554 -0.015 0.000 3.038 173 T HA 0.028 4.378 4.350 0.000 0.000 0.244 173 T C 1.825 176.504 174.700 -0.035 0.000 1.016 173 T CA 0.733 62.828 62.100 -0.009 0.000 1.098 173 T CB 0.102 68.968 68.868 -0.003 0.000 0.954 173 T HN -0.106 nan 8.240 nan 0.000 0.469 174 E N 1.497 121.661 120.200 -0.060 0.000 2.285 174 E HA 0.141 4.491 4.350 0.000 0.000 0.194 174 E C 2.259 178.798 176.600 -0.100 0.000 0.997 174 E CA 1.069 57.433 56.400 -0.061 0.000 0.845 174 E CB -0.791 28.915 29.700 0.010 0.000 0.782 174 E HN 0.447 nan 8.360 nan 0.000 0.491 175 G N 0.723 109.407 108.800 -0.194 0.000 2.503 175 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 175 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 175 G C 1.684 176.586 174.900 0.004 0.000 1.131 175 G CA 1.137 46.126 45.100 -0.185 0.000 0.756 175 G HN 0.437 nan 8.290 nan 0.000 0.572 176 A N 0.944 123.774 122.820 0.017 0.000 2.024 176 A HA -0.094 4.226 4.320 0.000 0.000 0.220 176 A C 1.967 179.541 177.584 -0.016 0.000 1.164 176 A CA 1.649 53.700 52.037 0.023 0.000 0.643 176 A CB -0.260 18.745 19.000 0.009 0.000 0.806 176 A HN 0.376 nan 8.150 nan 0.000 0.451 177 N N -0.038 118.628 118.700 -0.056 0.000 2.314 177 N HA -0.013 4.727 4.740 0.000 0.000 0.200 177 N C 0.072 175.538 175.510 -0.074 0.000 1.135 177 N CA 0.348 53.340 53.050 -0.096 0.000 0.835 177 N CB -0.270 38.102 38.487 -0.191 0.000 0.989 177 N HN 0.490 nan 8.380 nan 0.000 0.478 178 N N 0.654 119.339 118.700 -0.025 0.000 2.705 178 N HA -0.117 4.623 4.740 0.000 0.000 0.255 178 N C -2.629 172.887 175.510 0.010 0.000 1.008 178 N CA 0.171 53.224 53.050 0.006 0.000 0.742 178 N CB -0.301 38.190 38.487 0.006 0.000 0.906 178 N HN 0.268 nan 8.380 nan 0.000 0.541 179 P HA 0.108 nan 4.420 nan 0.000 0.274 179 P C -0.226 177.122 177.300 0.080 0.000 1.246 179 P CA -0.567 62.570 63.100 0.062 0.000 0.795 179 P CB 0.804 32.565 31.700 0.101 0.000 1.006 180 L N 2.133 123.418 121.223 0.102 0.000 2.276 180 L HA 0.295 4.635 4.340 0.000 0.000 0.286 180 L C -0.423 176.529 176.870 0.136 0.000 1.061 180 L CA -0.425 54.480 54.840 0.107 0.000 0.807 180 L CB -0.187 41.932 42.059 0.101 0.000 1.177 180 L HN 0.199 nan 8.230 nan 0.000 0.429 181 L N 5.719 127.013 121.223 0.118 0.000 2.331 181 L HA 0.231 4.571 4.340 0.000 0.000 0.278 181 L C -0.994 175.963 176.870 0.145 0.000 1.106 181 L CA -0.391 54.516 54.840 0.111 0.000 0.824 181 L CB 0.574 42.664 42.059 0.052 0.000 1.142 181 L HN 0.603 nan 8.230 nan 0.000 0.443 182 Y N 3.597 123.922 120.300 0.041 0.000 2.356 182 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 182 Y C 0.124 176.033 175.900 0.014 0.000 0.958 182 Y CA -0.561 57.566 58.100 0.046 0.000 1.196 182 Y CB 1.114 39.626 38.460 0.086 0.000 1.137 182 Y HN 0.701 nan 8.280 nan 0.000 0.485 183 A N 4.132 126.559 122.820 -0.655 0.000 3.619 183 A HA 0.305 4.625 4.320 0.000 0.000 0.250 183 A C -0.647 176.779 177.584 -0.264 0.000 1.195 183 A CA 0.016 51.682 52.037 -0.617 0.000 0.747 183 A CB -1.712 16.947 19.000 -0.569 0.000 1.094 183 A HN 1.629 nan 8.150 nan 0.000 0.380 184 A N 2.199 124.905 122.820 -0.191 0.000 2.309 184 A HA 0.850 5.170 4.320 0.000 0.000 0.290 184 A C 0.744 178.287 177.584 -0.067 0.000 1.206 184 A CA 0.709 52.707 52.037 -0.064 0.000 0.850 184 A CB 0.064 19.051 19.000 -0.021 0.000 1.118 184 A HN 2.185 nan 8.150 nan 0.000 0.523 185 T N -1.290 113.261 114.554 -0.005 0.000 2.888 185 T HA 0.645 4.995 4.350 0.000 0.000 0.288 185 T C 1.228 175.998 174.700 0.116 0.000 1.063 185 T CA -0.050 62.049 62.100 -0.001 0.000 1.010 185 T CB 1.315 70.163 68.868 -0.033 0.000 1.214 185 T HN 1.121 nan 8.240 nan 0.000 0.533 186 A N 0.741 123.610 122.820 0.081 0.000 1.986 186 A HA -0.088 4.232 4.320 0.000 0.000 0.220 186 A C 1.554 179.279 177.584 0.234 0.000 1.171 186 A CA 2.140 54.266 52.037 0.148 0.000 0.640 186 A CB -1.120 17.918 19.000 0.063 0.000 0.811 186 A HN 0.955 nan 8.150 nan 0.000 0.451 187 D N -1.899 118.568 120.400 0.110 0.000 2.398 187 D HA 0.017 4.657 4.640 0.000 0.000 0.210 187 D C 0.611 176.894 176.300 -0.028 0.000 1.094 187 D CA 0.552 54.577 54.000 0.042 0.000 0.839 187 D CB -0.259 40.548 40.800 0.012 0.000 0.963 187 D HN 0.558 nan 8.370 nan 0.000 0.506 188 N N 0.110 118.802 118.700 -0.014 0.000 2.118 188 N HA -0.088 4.652 4.740 0.000 0.000 0.226 188 N C 1.280 176.736 175.510 -0.090 0.000 1.305 188 N CA -0.305 52.698 53.050 -0.079 0.000 0.890 188 N CB -0.866 37.586 38.487 -0.058 0.000 1.118 188 N HN 0.254 nan 8.380 nan 0.000 0.511 189 Y N 1.142 121.405 120.300 -0.061 0.000 2.228 189 Y HA -0.052 4.498 4.550 0.000 0.000 0.285 189 Y C 1.561 177.426 175.900 -0.059 0.000 1.178 189 Y CA 1.627 59.689 58.100 -0.064 0.000 1.202 189 Y CB -0.601 37.826 38.460 -0.055 0.000 0.974 189 Y HN 0.067 nan 8.280 nan 0.000 0.527 190 E N 0.269 120.057 120.200 -0.687 0.000 2.072 190 E HA -0.215 4.135 4.350 0.000 0.000 0.191 190 E C 2.091 178.572 176.600 -0.198 0.000 0.985 190 E CA 1.482 57.622 56.400 -0.432 0.000 0.801 190 E CB -0.181 29.208 29.700 -0.519 0.000 0.750 190 E HN 0.655 nan 8.360 nan 0.000 0.452 191 Q N -0.208 119.486 119.800 -0.178 0.000 2.172 191 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 191 Q C 2.042 177.992 176.000 -0.083 0.000 0.964 191 Q CA 1.011 56.747 55.803 -0.111 0.000 0.855 191 Q CB 0.079 28.760 28.738 -0.096 0.000 0.918 191 Q HN 0.206 nan 8.270 nan 0.000 0.444 192 M N -0.398 119.156 119.600 -0.076 0.000 2.156 192 M HA -0.086 4.394 4.480 0.000 0.000 0.264 192 M C 2.103 178.349 176.300 -0.090 0.000 1.067 192 M CA 1.062 56.324 55.300 -0.063 0.000 1.131 192 M CB -0.586 31.986 32.600 -0.045 0.000 1.368 192 M HN 0.086 nan 8.290 nan 0.000 0.416 193 V N 0.238 120.105 119.914 -0.078 0.000 2.490 193 V HA -0.221 3.899 4.120 0.000 0.000 0.250 193 V C 2.385 178.360 176.094 -0.199 0.000 1.061 193 V CA 1.784 63.998 62.300 -0.145 0.000 1.064 193 V CB -0.698 31.111 31.823 -0.023 0.000 0.670 193 V HN 0.369 nan 8.190 nan 0.000 0.461 194 E N 0.361 120.488 120.200 -0.122 0.000 2.072 194 E HA -0.152 4.198 4.350 0.000 0.000 0.191 194 E C 2.067 178.608 176.600 -0.099 0.000 0.985 194 E CA 1.330 57.666 56.400 -0.106 0.000 0.801 194 E CB -0.288 29.367 29.700 -0.075 0.000 0.750 194 E HN 0.531 nan 8.360 nan 0.000 0.452 195 L N -0.368 120.817 121.223 -0.063 0.000 2.056 195 L HA -0.096 4.244 4.340 0.000 0.000 0.207 195 L C 2.449 179.329 176.870 0.015 0.000 1.078 195 L CA 1.065 55.923 54.840 0.029 0.000 0.749 195 L CB -0.610 41.477 42.059 0.047 0.000 0.901 195 L HN 0.200 nan 8.230 nan 0.000 0.433 196 A N 0.111 122.838 122.820 -0.155 0.000 1.902 196 A HA -0.200 4.120 4.320 0.000 0.000 0.217 196 A C 2.336 179.690 177.584 -0.383 0.000 1.181 196 A CA 1.506 53.372 52.037 -0.285 0.000 0.623 196 A CB -0.285 18.380 19.000 -0.558 0.000 0.818 196 A HN 0.295 nan 8.150 nan 0.000 0.443 197 K N -0.396 119.728 120.400 -0.460 0.000 2.025 197 K HA -0.175 4.145 4.320 0.000 0.000 0.207 197 K C 2.190 178.731 176.600 -0.098 0.000 1.049 197 K CA 1.581 57.717 56.287 -0.251 0.000 0.933 197 K CB -0.161 32.241 32.500 -0.165 0.000 0.714 197 K HN 0.370 nan 8.250 nan 0.000 0.438 198 K N 0.850 121.171 120.400 -0.131 0.000 2.074 198 K HA -0.195 4.125 4.320 0.000 0.000 0.209 198 K C 1.361 177.758 176.600 -0.339 0.000 1.048 198 K CA 1.743 57.883 56.287 -0.245 0.000 0.926 198 K CB -0.314 31.996 32.500 -0.316 0.000 0.713 198 K HN 0.229 nan 8.250 nan 0.000 0.444 199 Y N -0.095 120.194 120.300 -0.018 0.000 2.458 199 Y HA 0.261 4.811 4.550 0.000 0.000 0.256 199 Y C -0.275 175.650 175.900 0.041 0.000 1.159 199 Y CA 0.002 58.108 58.100 0.010 0.000 1.261 199 Y CB -0.189 38.277 38.460 0.010 0.000 1.119 199 Y HN 0.121 nan 8.280 nan 0.000 0.524 200 N N 0.339 119.139 118.700 0.166 0.000 2.705 200 N HA -0.159 4.581 4.740 0.000 0.000 0.255 200 N C -1.025 174.636 175.510 0.251 0.000 1.008 200 N CA 0.619 53.815 53.050 0.244 0.000 0.742 200 N CB -1.002 37.585 38.487 0.168 0.000 0.906 200 N HN 0.179 nan 8.380 nan 0.000 0.541 201 V N -2.787 117.283 119.914 0.260 0.000 2.769 201 V HA 0.813 4.933 4.120 0.000 0.000 0.312 201 V C -2.020 174.219 176.094 0.242 0.000 1.058 201 V CA -2.159 60.259 62.300 0.196 0.000 0.952 201 V CB 1.993 33.897 31.823 0.135 0.000 1.019 201 V HN -0.073 nan 8.190 nan 0.000 0.445 202 P HA 0.295 nan 4.420 nan 0.000 0.272 202 P C -1.075 176.316 177.300 0.152 0.000 1.223 202 P CA -0.088 63.103 63.100 0.151 0.000 0.784 202 P CB 1.376 33.120 31.700 0.074 0.000 0.923 203 L N 2.331 123.646 121.223 0.153 0.000 2.409 203 L HA 0.411 4.751 4.340 0.000 0.000 0.272 203 L C -0.465 176.421 176.870 0.026 0.000 0.980 203 L CA -0.159 54.738 54.840 0.095 0.000 0.826 203 L CB 1.704 43.837 42.059 0.124 0.000 1.268 203 L HN 0.237 nan 8.230 nan 0.000 0.407 204 T N 4.163 118.722 114.554 0.008 0.000 2.832 204 T HA 0.471 4.821 4.350 0.000 0.000 0.296 204 T C -0.252 174.381 174.700 -0.112 0.000 0.968 204 T CA -0.238 61.846 62.100 -0.026 0.000 1.107 204 T CB 0.909 69.788 68.868 0.018 0.000 0.916 204 T HN 0.383 nan 8.240 nan 0.000 0.517 205 V N 3.331 123.182 119.914 -0.104 0.000 2.347 205 V HA 0.502 4.622 4.120 0.000 0.000 0.280 205 V C 0.217 176.244 176.094 -0.112 0.000 1.021 205 V CA -0.608 61.623 62.300 -0.115 0.000 0.847 205 V CB 1.488 33.243 31.823 -0.112 0.000 0.990 205 V HN 0.898 nan 8.190 nan 0.000 0.444 206 S N 3.755 119.367 115.700 -0.146 0.000 2.498 206 S HA 0.886 5.356 4.470 0.000 0.000 0.317 206 S C -0.383 174.169 174.600 -0.080 0.000 1.090 206 S CA 0.070 58.197 58.200 -0.122 0.000 1.089 206 S CB 1.113 64.170 63.200 -0.239 0.000 0.997 206 S HN 1.198 nan 8.310 nan 0.000 0.470 207 A N 4.116 126.903 122.820 -0.056 0.000 2.604 207 A HA 0.639 4.959 4.320 0.000 0.000 0.295 207 A C -1.147 176.406 177.584 -0.052 0.000 1.067 207 A CA -0.885 51.126 52.037 -0.042 0.000 0.683 207 A CB 1.216 20.194 19.000 -0.036 0.000 1.281 207 A HN 0.727 nan 8.150 nan 0.000 0.407 208 K N 1.161 121.548 120.400 -0.022 0.000 2.310 208 K HA 0.500 4.820 4.320 0.000 0.000 0.290 208 K C 0.447 177.032 176.600 -0.026 0.000 1.077 208 K CA 1.248 57.531 56.287 -0.007 0.000 0.922 208 K CB 0.224 32.751 32.500 0.044 0.000 1.057 208 K HN 2.246 nan 8.250 nan 0.000 0.479 209 G N 2.536 111.235 108.800 -0.169 0.000 2.699 209 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 209 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 209 G C 0.301 175.116 174.900 -0.141 0.000 1.301 209 G CA -0.489 44.532 45.100 -0.131 0.000 0.816 209 G HN 0.564 nan 8.290 nan 0.000 0.595 210 L N 0.066 121.312 121.223 0.038 0.000 2.056 210 L HA -0.001 4.339 4.340 0.000 0.000 0.207 210 L C 2.608 179.675 176.870 0.328 0.000 1.078 210 L CA 1.723 56.690 54.840 0.212 0.000 0.749 210 L CB -0.464 41.806 42.059 0.350 0.000 0.901 210 L HN 0.626 nan 8.230 nan 0.000 0.433 211 D N 0.575 121.100 120.400 0.208 0.000 2.078 211 D HA -0.164 4.476 4.640 0.000 0.000 0.193 211 D C 2.256 178.627 176.300 0.118 0.000 0.990 211 D CA 1.663 55.752 54.000 0.149 0.000 0.827 211 D CB -0.169 40.693 40.800 0.103 0.000 0.975 211 D HN 0.266 nan 8.370 nan 0.000 0.451 212 A N 0.799 123.670 122.820 0.084 0.000 1.883 212 A HA -0.171 4.149 4.320 0.000 0.000 0.217 212 A C 2.196 179.810 177.584 0.050 0.000 1.186 212 A CA 1.326 53.391 52.037 0.047 0.000 0.624 212 A CB -0.887 18.128 19.000 0.026 0.000 0.822 212 A HN 0.242 nan 8.150 nan 0.000 0.444 213 L N -0.137 121.133 121.223 0.077 0.000 1.989 213 L HA -0.139 4.201 4.340 0.000 0.000 0.211 213 L C 2.727 179.714 176.870 0.194 0.000 1.071 213 L CA 2.493 57.393 54.840 0.100 0.000 0.749 213 L CB -0.894 41.205 42.059 0.067 0.000 0.890 213 L HN 0.359 nan 8.230 nan 0.000 0.431 214 A N -1.002 122.027 122.820 0.348 0.000 1.940 214 A HA -0.289 4.031 4.320 0.000 0.000 0.219 214 A C 2.331 179.941 177.584 0.043 0.000 1.176 214 A CA 1.911 54.072 52.037 0.208 0.000 0.631 214 A CB -0.764 18.303 19.000 0.111 0.000 0.814 214 A HN 0.683 nan 8.150 nan 0.000 0.446 215 E N -0.429 119.792 120.200 0.036 0.000 2.107 215 E HA -0.104 4.246 4.350 0.000 0.000 0.191 215 E C 1.952 178.497 176.600 -0.091 0.000 0.982 215 E CA 0.726 57.112 56.400 -0.023 0.000 0.809 215 E CB -0.189 29.504 29.700 -0.012 0.000 0.756 215 E HN 0.579 nan 8.360 nan 0.000 0.459 216 L N 0.585 121.748 121.223 -0.101 0.000 2.056 216 L HA -0.136 4.204 4.340 0.000 0.000 0.207 216 L C 2.406 179.154 176.870 -0.203 0.000 1.078 216 L CA 0.870 55.582 54.840 -0.213 0.000 0.749 216 L CB -0.131 41.828 42.059 -0.167 0.000 0.901 216 L HN 0.162 nan 8.230 nan 0.000 0.433 217 V N -0.151 119.699 119.914 -0.107 0.000 2.343 217 V HA -0.334 3.786 4.120 0.000 0.000 0.247 217 V C 2.414 178.443 176.094 -0.110 0.000 1.051 217 V CA 1.806 64.044 62.300 -0.104 0.000 1.036 217 V CB -0.501 31.302 31.823 -0.032 0.000 0.654 217 V HN 0.548 nan 8.190 nan 0.000 0.451 218 Q N -0.447 119.291 119.800 -0.103 0.000 2.119 218 Q HA -0.207 4.133 4.340 0.000 0.000 0.201 218 Q C 2.338 178.281 176.000 -0.095 0.000 0.972 218 Q CA 1.425 57.173 55.803 -0.091 0.000 0.847 218 Q CB -0.187 28.503 28.738 -0.079 0.000 0.903 218 Q HN 0.598 nan 8.270 nan 0.000 0.433 219 K N 0.438 120.747 120.400 -0.152 0.000 2.057 219 K HA -0.102 4.218 4.320 0.000 0.000 0.206 219 K C 1.974 178.500 176.600 -0.124 0.000 1.050 219 K CA 1.083 57.263 56.287 -0.178 0.000 0.935 219 K CB -0.049 32.204 32.500 -0.411 0.000 0.715 219 K HN 0.174 nan 8.250 nan 0.000 0.439 220 I N 1.080 121.555 120.570 -0.158 0.000 2.315 220 I HA -0.232 3.938 4.170 0.000 0.000 0.248 220 I C 2.505 178.630 176.117 0.014 0.000 1.117 220 I CA 1.401 62.679 61.300 -0.035 0.000 1.404 220 I CB -0.395 37.577 38.000 -0.048 0.000 1.071 220 I HN 0.318 nan 8.210 nan 0.000 0.419 221 T N -1.516 113.023 114.554 -0.025 0.000 3.055 221 T HA 0.091 4.441 4.350 0.000 0.000 0.265 221 T C 1.839 176.546 174.700 0.013 0.000 1.111 221 T CA 0.712 62.812 62.100 -0.001 0.000 1.118 221 T CB -0.087 68.776 68.868 -0.009 0.000 0.909 221 T HN 0.284 nan 8.240 nan 0.000 0.501 222 A N 1.512 124.335 122.820 0.004 0.000 1.968 222 A HA 0.360 4.680 4.320 0.000 0.000 0.217 222 A C 2.201 179.808 177.584 0.038 0.000 1.169 222 A CA 0.605 52.650 52.037 0.013 0.000 0.638 222 A CB -0.696 18.306 19.000 0.005 0.000 0.812 222 A HN 0.537 nan 8.150 nan 0.000 0.446 223 L N -0.799 120.459 121.223 0.059 0.000 2.622 223 L HA 0.096 4.436 4.340 0.000 0.000 0.233 223 L C 1.586 178.507 176.870 0.085 0.000 1.156 223 L CA 0.604 55.491 54.840 0.078 0.000 0.866 223 L CB -0.280 41.845 42.059 0.111 0.000 0.980 223 L HN 0.617 nan 8.230 nan 0.000 0.448 224 G N -1.075 107.774 108.800 0.082 0.000 2.141 224 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 224 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 224 G C -0.237 174.756 174.900 0.155 0.000 0.982 224 G CA -0.369 44.786 45.100 0.092 0.000 0.662 224 G HN 0.262 nan 8.290 nan 0.000 0.527 225 Y N 0.353 120.650 120.300 -0.005 0.000 2.376 225 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 225 Y C 0.787 176.666 175.900 -0.035 0.000 0.965 225 Y CA -1.145 56.947 58.100 -0.013 0.000 1.078 225 Y CB 1.578 40.029 38.460 -0.016 0.000 1.193 225 Y HN 0.004 nan 8.280 nan 0.000 0.452 226 K N 2.675 122.821 120.400 -0.423 0.000 2.533 226 K HA 0.131 4.451 4.320 0.000 0.000 0.202 226 K C -0.160 176.266 176.600 -0.290 0.000 1.096 226 K CA -0.178 55.961 56.287 -0.247 0.000 1.056 226 K CB 0.593 33.078 32.500 -0.025 0.000 0.890 226 K HN 0.265 nan 8.250 nan 0.000 0.552 227 N N 2.465 120.791 118.700 -0.623 0.000 3.034 227 N HA 0.185 4.925 4.740 0.000 0.000 0.265 227 N C -1.088 174.323 175.510 -0.166 0.000 1.166 227 N CA 0.029 52.872 53.050 -0.346 0.000 1.081 227 N CB -0.124 38.103 38.487 -0.434 0.000 1.378 227 N HN 0.145 nan 8.380 nan 0.000 0.520 228 L N 1.325 122.417 121.223 -0.219 0.000 2.301 228 L HA 0.657 4.997 4.340 0.000 0.000 0.264 228 L C -0.212 176.589 176.870 -0.116 0.000 1.016 228 L CA -1.049 53.632 54.840 -0.266 0.000 0.821 228 L CB 1.810 43.465 42.059 -0.673 0.000 1.346 228 L HN 0.011 nan 8.230 nan 0.000 0.429 229 I N 2.047 122.573 120.570 -0.073 0.000 2.608 229 I HA 0.425 4.595 4.170 0.000 0.000 0.295 229 I C -0.841 175.265 176.117 -0.018 0.000 1.049 229 I CA -0.576 60.724 61.300 -0.000 0.000 1.063 229 I CB 2.196 40.211 38.000 0.025 0.000 1.248 229 I HN 0.252 nan 8.210 nan 0.000 0.424 230 L N 4.169 125.397 121.223 0.008 0.000 2.317 230 L HA 0.468 4.808 4.340 0.000 0.000 0.281 230 L C -0.286 176.584 176.870 -0.001 0.000 1.024 230 L CA -0.309 54.524 54.840 -0.013 0.000 0.810 230 L CB 0.965 43.013 42.059 -0.018 0.000 1.240 230 L HN 0.475 nan 8.230 nan 0.000 0.427 231 D N 4.302 124.707 120.400 0.008 0.000 2.389 231 D HA 0.366 5.006 4.640 0.000 0.000 0.256 231 D C -2.180 174.114 176.300 -0.010 0.000 1.239 231 D CA -1.539 52.506 54.000 0.075 0.000 0.925 231 D CB 2.190 43.135 40.800 0.242 0.000 1.145 231 D HN 0.225 nan 8.370 nan 0.000 0.542 232 P HA 0.018 nan 4.420 nan 0.000 0.255 232 P C -0.516 176.659 177.300 -0.208 0.000 1.301 232 P CA 0.147 63.060 63.100 -0.311 0.000 0.817 232 P CB 0.024 31.333 31.700 -0.651 0.000 1.259 233 Q N -0.184 119.641 119.800 0.041 0.000 2.443 233 Q HA -0.125 4.215 4.340 0.000 0.000 0.337 233 Q C -1.810 174.353 176.000 0.272 0.000 1.401 233 Q CA -0.248 55.636 55.803 0.135 0.000 0.943 233 Q CB -1.689 27.091 28.738 0.070 0.000 1.177 233 Q HN 0.474 nan 8.270 nan 0.000 0.394 234 P HA -0.054 nan 4.420 nan 0.000 0.271 234 P C 0.060 177.510 177.300 0.252 0.000 1.216 234 P CA 0.275 63.642 63.100 0.446 0.000 0.776 234 P CB 0.980 32.941 31.700 0.434 0.000 0.881 235 E N 2.012 122.322 120.200 0.184 0.000 2.385 235 E HA -0.021 4.329 4.350 0.000 0.000 0.194 235 E C 0.498 177.154 176.600 0.093 0.000 1.013 235 E CA 0.198 56.667 56.400 0.114 0.000 0.866 235 E CB 0.289 30.041 29.700 0.087 0.000 0.832 235 E HN 0.558 nan 8.360 nan 0.000 0.500 236 N N -1.066 117.689 118.700 0.092 0.000 3.106 236 N HA 0.013 4.753 4.740 0.000 0.000 0.253 236 N C 0.288 175.832 175.510 0.057 0.000 1.506 236 N CA -0.536 52.553 53.050 0.065 0.000 0.876 236 N CB 0.501 39.002 38.487 0.024 0.000 1.452 236 N HN -0.111 nan 8.380 nan 0.000 0.542 237 I N 0.878 121.454 120.570 0.009 0.000 2.830 237 I HA -0.092 4.078 4.170 0.000 0.000 0.263 237 I C 2.313 178.385 176.117 -0.074 0.000 1.230 237 I CA 0.994 62.254 61.300 -0.067 0.000 1.480 237 I CB -0.323 37.590 38.000 -0.145 0.000 1.095 237 I HN 0.705 nan 8.210 nan 0.000 0.455 238 S N 0.367 116.036 115.700 -0.052 0.000 2.348 238 S HA -0.215 4.255 4.470 0.000 0.000 0.221 238 S C 1.979 176.536 174.600 -0.072 0.000 1.033 238 S CA 1.750 59.915 58.200 -0.058 0.000 1.010 238 S CB -0.291 62.872 63.200 -0.062 0.000 0.891 238 S HN 0.584 nan 8.310 nan 0.000 0.442 239 E N 0.097 120.230 120.200 -0.111 0.000 2.110 239 E HA -0.075 4.275 4.350 0.000 0.000 0.193 239 E C 2.252 178.713 176.600 -0.232 0.000 0.988 239 E CA 0.853 57.081 56.400 -0.286 0.000 0.804 239 E CB -0.576 28.966 29.700 -0.263 0.000 0.745 239 E HN 0.666 nan 8.360 nan 0.000 0.458 240 G N 1.823 110.648 108.800 0.041 0.000 2.459 240 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 240 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 240 G C 1.578 176.588 174.900 0.183 0.000 1.183 240 G CA 0.808 46.067 45.100 0.266 0.000 0.776 240 G HN 0.178 nan 8.290 nan 0.000 0.552 241 L N -0.203 121.031 121.223 0.019 0.000 2.012 241 L HA 0.008 4.348 4.340 0.000 0.000 0.210 241 L C 2.471 179.395 176.870 0.090 0.000 1.073 241 L CA 1.996 56.847 54.840 0.019 0.000 0.748 241 L CB -0.791 41.251 42.059 -0.029 0.000 0.891 241 L HN 0.224 nan 8.230 nan 0.000 0.431 242 F N -0.462 119.448 119.950 -0.067 0.000 2.069 242 F HA -0.302 4.225 4.527 0.000 0.000 0.298 242 F C 2.205 178.036 175.800 0.052 0.000 1.113 242 F CA 2.032 59.995 58.000 -0.063 0.000 1.214 242 F CB -0.839 38.038 39.000 -0.207 0.000 0.978 242 F HN 0.192 nan 8.300 nan 0.000 0.474 243 Y N -0.072 120.234 120.300 0.011 0.000 2.145 243 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 243 Y C 2.712 178.526 175.900 -0.143 0.000 1.145 243 Y CA 0.746 58.768 58.100 -0.130 0.000 1.148 243 Y CB -0.476 38.013 38.460 0.049 0.000 0.981 243 Y HN 0.109 nan 8.280 nan 0.000 0.507 244 Q N -0.240 119.672 119.800 0.186 0.000 2.084 244 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 244 Q C 2.230 178.337 176.000 0.177 0.000 0.978 244 Q CA 1.905 57.820 55.803 0.188 0.000 0.844 244 Q CB -0.887 28.021 28.738 0.284 0.000 0.898 244 Q HN 0.447 nan 8.270 nan 0.000 0.426 245 T N 1.550 116.190 114.554 0.144 0.000 2.746 245 T HA -0.121 4.229 4.350 0.000 0.000 0.267 245 T C 1.819 176.470 174.700 -0.080 0.000 1.039 245 T CA 1.007 63.180 62.100 0.122 0.000 1.142 245 T CB 0.016 68.941 68.868 0.096 0.000 0.866 245 T HN 0.196 nan 8.240 nan 0.000 0.444 246 Q N 0.129 119.808 119.800 -0.200 0.000 2.123 246 Q HA 0.056 4.396 4.340 0.000 0.000 0.199 246 Q C 2.453 178.404 176.000 -0.081 0.000 0.966 246 Q CA 0.706 56.391 55.803 -0.197 0.000 0.845 246 Q CB -0.287 28.229 28.738 -0.371 0.000 0.907 246 Q HN 0.429 nan 8.270 nan 0.000 0.439 247 I N 0.615 121.089 120.570 -0.160 0.000 2.179 247 I HA -0.254 3.916 4.170 0.000 0.000 0.242 247 I C 2.455 178.544 176.117 -0.047 0.000 1.088 247 I CA 1.247 62.438 61.300 -0.182 0.000 1.357 247 I CB -0.905 36.918 38.000 -0.295 0.000 1.051 247 I HN 0.147 nan 8.210 nan 0.000 0.409 248 R N 1.086 121.487 120.500 -0.165 0.000 2.075 248 R HA -0.097 4.243 4.340 0.000 0.000 0.232 248 R C 2.415 178.582 176.300 -0.223 0.000 1.126 248 R CA 1.351 57.269 56.100 -0.303 0.000 0.963 248 R CB -0.244 29.566 30.300 -0.816 0.000 0.858 248 R HN 0.241 nan 8.270 nan 0.000 0.435 249 R N -0.254 120.145 120.500 -0.169 0.000 2.073 249 R HA -0.051 4.289 4.340 0.000 0.000 0.234 249 R C 2.324 178.626 176.300 0.003 0.000 1.134 249 R CA 1.740 57.791 56.100 -0.082 0.000 0.952 249 R CB -0.478 29.793 30.300 -0.048 0.000 0.850 249 R HN 0.236 nan 8.270 nan 0.000 0.433 250 L N 0.087 121.354 121.223 0.074 0.000 2.083 250 L HA -0.142 4.198 4.340 0.000 0.000 0.209 250 L C 2.655 179.644 176.870 0.198 0.000 1.083 250 L CA 1.079 56.009 54.840 0.151 0.000 0.752 250 L CB -0.533 41.682 42.059 0.260 0.000 0.899 250 L HN 0.266 nan 8.230 nan 0.000 0.433 251 A N 0.319 123.246 122.820 0.177 0.000 1.877 251 A HA -0.164 4.156 4.320 0.000 0.000 0.216 251 A C 2.191 179.795 177.584 0.034 0.000 1.186 251 A CA 1.571 53.672 52.037 0.106 0.000 0.620 251 A CB -0.512 18.518 19.000 0.051 0.000 0.822 251 A HN 0.331 nan 8.150 nan 0.000 0.443 252 I N -1.050 119.520 120.570 0.000 0.000 2.339 252 I HA -0.152 4.018 4.170 0.000 0.000 0.245 252 I C 2.329 178.449 176.117 0.005 0.000 1.096 252 I CA 1.216 62.508 61.300 -0.013 0.000 1.408 252 I CB -0.216 37.758 38.000 -0.044 0.000 1.092 252 I HN 0.243 nan 8.210 nan 0.000 0.423 253 K N 0.424 120.831 120.400 0.011 0.000 2.243 253 K HA -0.002 4.318 4.320 0.000 0.000 0.201 253 K C 1.387 178.002 176.600 0.026 0.000 1.051 253 K CA 0.696 56.995 56.287 0.019 0.000 0.970 253 K CB 0.231 32.743 32.500 0.020 0.000 0.755 253 K HN 0.106 nan 8.250 nan 0.000 0.465 254 K N 0.679 121.105 120.400 0.043 0.000 2.402 254 K HA 0.120 4.440 4.320 0.000 0.000 0.204 254 K C 0.424 177.070 176.600 0.077 0.000 1.056 254 K CA 0.054 56.372 56.287 0.052 0.000 1.069 254 K CB 0.525 33.050 32.500 0.041 0.000 0.888 254 K HN 0.161 nan 8.250 nan 0.000 0.546 255 L N -1.471 119.791 121.223 0.065 0.000 3.843 255 L HA -0.187 4.153 4.340 0.000 0.000 0.411 255 L C -0.302 176.612 176.870 0.072 0.000 1.205 255 L CA 0.479 55.343 54.840 0.041 0.000 0.945 255 L CB -2.962 39.106 42.059 0.015 0.000 1.929 255 L HN 0.011 nan 8.230 nan 0.000 0.934 256 F N 1.997 121.917 119.950 -0.050 0.000 2.502 256 F HA 0.359 4.886 4.527 0.000 0.000 0.361 256 F C 1.742 177.492 175.800 -0.084 0.000 1.157 256 F CA -0.386 57.560 58.000 -0.091 0.000 1.096 256 F CB 0.283 39.208 39.000 -0.125 0.000 1.141 256 F HN 0.156 nan 8.300 nan 0.000 0.579 257 R N 4.939 125.154 120.500 -0.475 0.000 2.096 257 R HA -0.145 4.195 4.340 0.000 0.000 0.240 257 R C -0.602 175.438 176.300 -0.433 0.000 1.139 257 R CA 1.479 57.338 56.100 -0.402 0.000 0.952 257 R CB -2.244 27.895 30.300 -0.267 0.000 0.854 257 R HN 0.432 nan 8.270 nan 0.000 0.436 258 P HA -0.103 nan 4.420 nan 0.000 0.221 258 P C 0.710 178.068 177.300 0.097 0.000 1.145 258 P CA 1.155 64.014 63.100 -0.402 0.000 0.795 258 P CB -0.102 31.183 31.700 -0.691 0.000 0.775 259 F N -2.469 117.340 119.950 -0.234 0.000 2.664 259 F HA 0.282 4.809 4.527 0.000 0.000 0.303 259 F C 1.710 177.496 175.800 -0.025 0.000 1.092 259 F CA -0.599 57.424 58.000 0.039 0.000 1.305 259 F CB 0.286 39.418 39.000 0.220 0.000 1.054 259 F HN -0.105 nan 8.300 nan 0.000 0.565 260 G N 0.380 109.154 108.800 -0.043 0.000 3.452 260 G HA2 0.146 4.106 3.960 0.000 0.000 0.258 260 G HA3 0.146 4.106 3.960 0.000 0.000 0.258 260 G C -0.765 173.745 174.900 -0.649 0.000 1.305 260 G CA 0.302 45.214 45.100 -0.313 0.000 1.514 260 G HN 0.248 nan 8.290 nan 0.000 0.593 261 Y N -1.376 118.934 120.300 0.017 0.000 2.553 261 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 261 Y C -2.317 173.571 175.900 -0.019 0.000 1.019 261 Y CA -2.621 55.473 58.100 -0.010 0.000 1.032 261 Y CB 1.957 40.408 38.460 -0.015 0.000 1.284 261 Y HN -0.059 nan 8.280 nan 0.000 0.466 262 P HA 0.144 nan 4.420 nan 0.000 0.272 262 P C -0.425 176.902 177.300 0.045 0.000 1.230 262 P CA -0.247 62.884 63.100 0.051 0.000 0.788 262 P CB 0.594 32.306 31.700 0.019 0.000 0.949 263 T N -0.704 113.853 114.554 0.005 0.000 2.952 263 T HA 0.697 5.047 4.350 0.000 0.000 0.286 263 T C -0.308 174.352 174.700 -0.067 0.000 1.024 263 T CA -0.867 61.219 62.100 -0.023 0.000 1.029 263 T CB 0.934 69.782 68.868 -0.033 0.000 1.094 263 T HN 0.341 nan 8.240 nan 0.000 0.515 264 I N 0.723 121.236 120.570 -0.095 0.000 2.509 264 I HA 0.725 4.895 4.170 0.000 0.000 0.293 264 I C -0.791 175.123 176.117 -0.339 0.000 1.020 264 I CA -1.046 60.124 61.300 -0.217 0.000 1.088 264 I CB 1.496 39.394 38.000 -0.171 0.000 1.267 264 I HN 1.055 nan 8.210 nan 0.000 0.430 265 A N 6.178 128.643 122.820 -0.591 0.000 2.413 265 A HA 0.810 5.130 4.320 0.000 0.000 0.307 265 A C -1.717 175.385 177.584 -0.803 0.000 1.087 265 A CA -0.408 51.174 52.037 -0.759 0.000 0.750 265 A CB 1.041 19.143 19.000 -1.496 0.000 1.296 265 A HN 0.579 nan 8.150 nan 0.000 0.423 266 F N 0.480 120.276 119.950 -0.257 0.000 2.482 266 F HA 0.621 5.148 4.527 0.000 0.000 0.331 266 F C 0.676 176.506 175.800 0.050 0.000 1.115 266 F CA -0.277 57.669 58.000 -0.090 0.000 0.955 266 F CB 2.441 41.403 39.000 -0.063 0.000 1.136 266 F HN 0.619 nan 8.300 nan 0.000 0.452 267 A N 4.582 127.520 122.820 0.197 0.000 3.204 267 A HA 0.526 4.846 4.320 0.000 0.000 0.327 267 A C 0.095 177.758 177.584 0.131 0.000 0.998 267 A CA -0.304 51.851 52.037 0.196 0.000 0.891 267 A CB -0.479 18.630 19.000 0.180 0.000 1.061 267 A HN 0.876 nan 8.150 nan 0.000 0.478 268 L N -0.223 121.082 121.223 0.137 0.000 2.592 268 L HA 0.111 4.451 4.340 0.000 0.000 0.227 268 L C 0.611 177.515 176.870 0.057 0.000 1.127 268 L CA -0.247 54.646 54.840 0.087 0.000 0.884 268 L CB -0.185 41.922 42.059 0.080 0.000 1.065 268 L HN 0.545 nan 8.230 nan 0.000 0.457 269 D N 2.402 122.840 120.400 0.062 0.000 2.583 269 D HA -0.142 4.498 4.640 0.000 0.000 0.232 269 D C 1.161 177.477 176.300 0.027 0.000 1.128 269 D CA 0.375 54.403 54.000 0.045 0.000 0.859 269 D CB 1.099 41.929 40.800 0.051 0.000 1.169 269 D HN 0.477 nan 8.370 nan 0.000 0.481 270 E N 2.861 123.075 120.200 0.022 0.000 2.274 270 E HA -0.196 4.154 4.350 0.000 0.000 0.194 270 E C 0.546 177.151 176.600 0.009 0.000 0.996 270 E CA 0.121 56.528 56.400 0.012 0.000 0.840 270 E CB 0.079 29.787 29.700 0.013 0.000 0.772 270 E HN 0.217 nan 8.360 nan 0.000 0.491 271 N N 2.241 120.958 118.700 0.028 0.000 2.401 271 N HA 0.031 4.771 4.740 0.000 0.000 0.255 271 N C -1.550 173.963 175.510 0.004 0.000 1.110 271 N CA -1.933 51.147 53.050 0.050 0.000 0.949 271 N CB 1.425 39.972 38.487 0.100 0.000 1.110 271 N HN -0.015 nan 8.380 nan 0.000 0.490 272 P HA -0.124 nan 4.420 nan 0.000 0.220 272 P C 0.672 177.850 177.300 -0.203 0.000 1.148 272 P CA 1.202 64.181 63.100 -0.202 0.000 0.803 272 P CB 0.065 31.573 31.700 -0.320 0.000 0.782 273 Y N 0.542 120.845 120.300 0.005 0.000 2.200 273 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 273 Y C 2.909 178.810 175.900 0.001 0.000 1.137 273 Y CA 1.190 59.291 58.100 0.000 0.000 1.163 273 Y CB -1.271 37.187 38.460 -0.003 0.000 0.988 273 Y HN -0.058 nan 8.280 nan 0.000 0.518 274 Q N 0.021 119.914 119.800 0.155 0.000 2.046 274 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 274 Q C 2.629 178.664 176.000 0.057 0.000 0.975 274 Q CA 1.346 57.202 55.803 0.089 0.000 0.836 274 Q CB -0.875 27.909 28.738 0.077 0.000 0.896 274 Q HN 0.512 nan 8.270 nan 0.000 0.428 275 A N 0.630 123.476 122.820 0.044 0.000 1.908 275 A HA -0.140 4.180 4.320 0.000 0.000 0.218 275 A C 2.486 180.095 177.584 0.041 0.000 1.181 275 A CA 1.667 53.731 52.037 0.045 0.000 0.627 275 A CB -0.802 18.214 19.000 0.027 0.000 0.818 275 A HN 0.201 nan 8.150 nan 0.000 0.445 276 V N -0.112 119.814 119.914 0.021 0.000 2.287 276 V HA -0.336 3.784 4.120 0.000 0.000 0.248 276 V C 2.659 178.769 176.094 0.026 0.000 1.053 276 V CA 2.368 64.679 62.300 0.018 0.000 1.027 276 V CB -0.669 31.156 31.823 0.003 0.000 0.646 276 V HN 0.588 nan 8.190 nan 0.000 0.447 277 M N -0.799 118.820 119.600 0.032 0.000 2.175 277 M HA -0.164 4.316 4.480 0.000 0.000 0.264 277 M C 2.177 178.465 176.300 -0.020 0.000 1.063 277 M CA 1.695 57.002 55.300 0.011 0.000 1.119 277 M CB -0.450 32.160 32.600 0.016 0.000 1.377 277 M HN 0.419 nan 8.290 nan 0.000 0.415 278 E N 0.476 120.672 120.200 -0.006 0.000 2.072 278 E HA -0.123 4.227 4.350 0.000 0.000 0.191 278 E C 2.141 178.730 176.600 -0.018 0.000 0.985 278 E CA 1.243 57.609 56.400 -0.056 0.000 0.801 278 E CB -0.176 29.536 29.700 0.021 0.000 0.750 278 E HN 0.506 nan 8.360 nan 0.000 0.452 279 A N 1.314 124.193 122.820 0.098 0.000 1.930 279 A HA -0.145 4.175 4.320 0.000 0.000 0.217 279 A C 2.374 180.015 177.584 0.095 0.000 1.175 279 A CA 1.408 53.542 52.037 0.162 0.000 0.627 279 A CB -0.373 18.688 19.000 0.102 0.000 0.815 279 A HN 0.089 nan 8.150 nan 0.000 0.443 280 S N -0.415 115.303 115.700 0.030 0.000 2.368 280 S HA -0.136 4.334 4.470 0.000 0.000 0.225 280 S C 1.907 176.493 174.600 -0.023 0.000 1.030 280 S CA 1.446 59.651 58.200 0.008 0.000 0.999 280 S CB -0.454 62.743 63.200 -0.005 0.000 0.844 280 S HN 0.352 nan 8.310 nan 0.000 0.459 281 V N 0.602 120.464 119.914 -0.086 0.000 2.295 281 V HA -0.190 3.930 4.120 0.000 0.000 0.246 281 V C 1.992 177.998 176.094 -0.148 0.000 1.049 281 V CA 1.653 63.855 62.300 -0.164 0.000 1.024 281 V CB -0.829 30.825 31.823 -0.281 0.000 0.648 281 V HN 0.460 nan 8.190 nan 0.000 0.447 282 Y N -0.334 119.936 120.300 -0.049 0.000 2.224 282 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 282 Y C 2.256 178.115 175.900 -0.068 0.000 1.146 282 Y CA 1.064 59.130 58.100 -0.056 0.000 1.182 282 Y CB -0.576 37.868 38.460 -0.027 0.000 0.983 282 Y HN 0.188 nan 8.280 nan 0.000 0.524 283 I N -0.780 119.858 120.570 0.113 0.000 2.142 283 I HA -0.325 3.845 4.170 0.000 0.000 0.240 283 I C 2.549 178.672 176.117 0.010 0.000 1.078 283 I CA 1.309 62.668 61.300 0.100 0.000 1.343 283 I CB -0.659 37.404 38.000 0.105 0.000 1.046 283 I HN 0.152 nan 8.210 nan 0.000 0.405 284 A N 0.095 122.884 122.820 -0.052 0.000 1.972 284 A HA -0.116 4.204 4.320 0.000 0.000 0.219 284 A C 1.450 178.825 177.584 -0.348 0.000 1.169 284 A CA 1.346 53.311 52.037 -0.119 0.000 0.635 284 A CB -0.115 18.833 19.000 -0.087 0.000 0.810 284 A HN 0.209 nan 8.150 nan 0.000 0.446 285 K N -0.387 119.767 120.400 -0.409 0.000 3.045 285 K HA 0.349 4.669 4.320 0.000 0.000 0.214 285 K C -1.003 175.177 176.600 -0.699 0.000 1.213 285 K CA -0.668 55.098 56.287 -0.869 0.000 1.111 285 K CB -0.046 32.111 32.500 -0.572 0.000 1.454 285 K HN 0.449 nan 8.250 nan 0.000 0.498 286 Y N -2.309 117.895 120.300 -0.158 0.000 4.936 286 Y HA -0.315 4.235 4.550 0.000 0.000 0.260 286 Y C 0.570 176.434 175.900 -0.059 0.000 0.928 286 Y CA 0.129 58.132 58.100 -0.162 0.000 1.869 286 Y CB -2.621 35.744 38.460 -0.158 0.000 1.344 286 Y HN 0.375 nan 8.280 nan 0.000 0.521 287 A N 1.152 124.031 122.820 0.099 0.000 2.462 287 A HA 0.588 4.908 4.320 0.000 0.000 0.243 287 A C 1.594 179.187 177.584 0.015 0.000 1.076 287 A CA 0.455 52.505 52.037 0.022 0.000 0.773 287 A CB 0.355 19.315 19.000 -0.066 0.000 1.010 287 A HN 0.710 nan 8.150 nan 0.000 0.493 288 G N 0.778 109.564 108.800 -0.024 0.000 2.539 288 G HA2 0.358 4.318 3.960 0.000 0.000 0.215 288 G HA3 0.358 4.318 3.960 0.000 0.000 0.215 288 G C 0.309 175.170 174.900 -0.065 0.000 1.141 288 G CA 0.333 45.419 45.100 -0.024 0.000 0.806 288 G HN 0.613 nan 8.290 nan 0.000 0.533 289 I N 0.546 121.050 120.570 -0.110 0.000 2.644 289 I HA 0.398 4.568 4.170 0.000 0.000 0.291 289 I C -1.369 174.609 176.117 -0.232 0.000 1.180 289 I CA -0.681 60.532 61.300 -0.145 0.000 1.040 289 I CB 2.788 40.699 38.000 -0.148 0.000 1.255 289 I HN -0.150 nan 8.210 nan 0.000 0.422 290 I N 6.301 126.751 120.570 -0.200 0.000 2.465 290 I HA 0.441 4.611 4.170 0.000 0.000 0.291 290 I C -0.654 175.328 176.117 -0.226 0.000 1.014 290 I CA -0.970 60.182 61.300 -0.247 0.000 1.093 290 I CB 2.164 40.097 38.000 -0.110 0.000 1.267 290 I HN 0.116 nan 8.210 nan 0.000 0.431 291 V N 7.206 126.923 119.914 -0.328 0.000 2.398 291 V HA 0.473 4.593 4.120 0.000 0.000 0.286 291 V C -0.022 176.048 176.094 -0.041 0.000 1.026 291 V CA -0.408 61.772 62.300 -0.200 0.000 0.868 291 V CB 1.426 33.074 31.823 -0.291 0.000 0.982 291 V HN 0.448 nan 8.190 nan 0.000 0.443 292 L N 3.387 124.606 121.223 -0.007 0.000 2.235 292 L HA 0.644 4.984 4.340 0.000 0.000 0.260 292 L C 0.461 177.346 176.870 0.024 0.000 1.025 292 L CA -0.354 54.501 54.840 0.026 0.000 0.836 292 L CB 1.227 43.298 42.059 0.020 0.000 1.395 292 L HN 0.524 nan 8.230 nan 0.000 0.443 293 N N -1.025 117.688 118.700 0.022 0.000 2.377 293 N HA 0.122 4.862 4.740 0.000 0.000 0.259 293 N C -1.066 174.446 175.510 0.002 0.000 1.332 293 N CA 0.051 53.108 53.050 0.012 0.000 0.877 293 N CB 0.613 39.110 38.487 0.017 0.000 1.299 293 N HN 0.632 nan 8.380 nan 0.000 0.501 294 T N -0.788 113.768 114.554 0.002 0.000 2.863 294 T HA 0.428 4.778 4.350 0.000 0.000 0.285 294 T C 0.569 175.272 174.700 0.005 0.000 1.009 294 T CA -0.561 61.537 62.100 -0.004 0.000 0.989 294 T CB 1.107 69.966 68.868 -0.016 0.000 1.004 294 T HN 0.008 nan 8.240 nan 0.000 0.455 295 V N 1.327 121.243 119.914 0.004 0.000 3.276 295 V HA 0.505 4.625 4.120 0.000 0.000 0.319 295 V C 0.361 176.468 176.094 0.022 0.000 1.427 295 V CA -0.418 61.889 62.300 0.012 0.000 1.102 295 V CB -0.283 31.541 31.823 0.002 0.000 1.020 295 V HN 0.764 nan 8.190 nan 0.000 0.456 296 E N 2.601 122.810 120.200 0.016 0.000 2.257 296 E HA 0.301 4.651 4.350 0.000 0.000 0.278 296 E C -1.693 174.945 176.600 0.064 0.000 1.049 296 E CA -2.066 54.347 56.400 0.021 0.000 0.876 296 E CB 1.481 31.174 29.700 -0.011 0.000 1.035 296 E HN 0.225 nan 8.360 nan 0.000 0.419 297 P HA -0.188 nan 4.420 nan 0.000 0.216 297 P C 0.763 178.159 177.300 0.160 0.000 1.150 297 P CA 2.020 65.279 63.100 0.266 0.000 0.837 297 P CB 0.112 31.981 31.700 0.281 0.000 0.786 298 A N -0.081 122.775 122.820 0.060 0.000 1.978 298 A HA -0.235 4.085 4.320 0.000 0.000 0.220 298 A C 1.860 179.410 177.584 -0.057 0.000 1.170 298 A CA 2.129 54.156 52.037 -0.017 0.000 0.636 298 A CB -1.276 17.714 19.000 -0.015 0.000 0.810 298 A HN 0.132 nan 8.150 nan 0.000 0.448 299 D N -0.327 120.050 120.400 -0.039 0.000 2.194 299 D HA -0.037 4.603 4.640 0.000 0.000 0.204 299 D C 1.728 178.005 176.300 -0.039 0.000 0.964 299 D CA 0.699 54.667 54.000 -0.053 0.000 0.846 299 D CB -0.122 40.647 40.800 -0.052 0.000 0.962 299 D HN 0.391 nan 8.370 nan 0.000 0.490 300 I N 0.563 121.129 120.570 -0.007 0.000 2.703 300 I HA -0.068 4.102 4.170 0.000 0.000 0.259 300 I C 2.289 178.321 176.117 -0.142 0.000 1.151 300 I CA 0.243 61.550 61.300 0.012 0.000 1.470 300 I CB -0.852 37.249 38.000 0.169 0.000 1.112 300 I HN -0.007 nan 8.210 nan 0.000 0.437 301 L N 3.241 124.219 121.223 -0.408 0.000 1.997 301 L HA -0.140 4.200 4.340 0.000 0.000 0.216 301 L C -0.404 176.242 176.870 -0.374 0.000 1.074 301 L CA 2.665 57.035 54.840 -0.782 0.000 0.763 301 L CB -1.935 39.646 42.059 -0.797 0.000 0.890 301 L HN 0.100 nan 8.230 nan 0.000 0.434 302 P HA -0.164 nan 4.420 nan 0.000 0.218 302 P C 2.148 179.396 177.300 -0.086 0.000 1.149 302 P CA 1.543 64.567 63.100 -0.127 0.000 0.817 302 P CB -0.080 31.572 31.700 -0.079 0.000 0.785 303 L N -0.823 120.357 121.223 -0.072 0.000 2.056 303 L HA -0.114 4.226 4.340 0.000 0.000 0.207 303 L C 2.767 179.622 176.870 -0.026 0.000 1.078 303 L CA 1.234 56.057 54.840 -0.028 0.000 0.749 303 L CB -0.909 41.148 42.059 -0.004 0.000 0.901 303 L HN -0.111 nan 8.230 nan 0.000 0.433 304 I N 0.019 120.561 120.570 -0.046 0.000 2.226 304 I HA -0.244 3.926 4.170 0.000 0.000 0.245 304 I C 2.560 178.633 176.117 -0.072 0.000 1.100 304 I CA 1.736 63.019 61.300 -0.029 0.000 1.374 304 I CB -1.141 36.877 38.000 0.030 0.000 1.057 304 I HN 0.327 nan 8.210 nan 0.000 0.413 305 T N 1.713 116.210 114.554 -0.095 0.000 2.708 305 T HA -0.190 4.160 4.350 0.000 0.000 0.266 305 T C 1.970 176.644 174.700 -0.043 0.000 1.037 305 T CA 1.231 63.281 62.100 -0.083 0.000 1.146 305 T CB -0.555 68.258 68.868 -0.091 0.000 0.865 305 T HN 0.170 nan 8.240 nan 0.000 0.435 306 L N 1.274 122.482 121.223 -0.024 0.000 2.046 306 L HA 0.002 4.342 4.340 0.000 0.000 0.208 306 L C 2.550 179.454 176.870 0.055 0.000 1.077 306 L CA 1.719 56.566 54.840 0.011 0.000 0.747 306 L CB -0.536 41.530 42.059 0.013 0.000 0.896 306 L HN 0.090 nan 8.230 nan 0.000 0.432 307 R N -0.629 119.909 120.500 0.064 0.000 2.073 307 R HA -0.167 4.173 4.340 0.000 0.000 0.234 307 R C 2.419 178.810 176.300 0.153 0.000 1.134 307 R CA 1.851 58.047 56.100 0.160 0.000 0.952 307 R CB -0.568 29.773 30.300 0.069 0.000 0.850 307 R HN 0.501 nan 8.270 nan 0.000 0.433 308 L N 1.018 122.230 121.223 -0.019 0.000 2.021 308 L HA -0.295 4.045 4.340 0.000 0.000 0.215 308 L C 1.614 178.504 176.870 0.034 0.000 1.074 308 L CA 2.247 57.038 54.840 -0.082 0.000 0.760 308 L CB -0.517 41.422 42.059 -0.200 0.000 0.889 308 L HN 0.443 nan 8.230 nan 0.000 0.433 309 N N -0.402 118.318 118.700 0.034 0.000 2.062 309 N HA -0.201 4.539 4.740 0.000 0.000 0.191 309 N C 1.836 177.382 175.510 0.059 0.000 1.042 309 N CA 1.264 54.341 53.050 0.046 0.000 0.845 309 N CB 0.010 38.516 38.487 0.031 0.000 1.024 309 N HN 0.217 nan 8.380 nan 0.000 0.424 310 I N 0.528 121.140 120.570 0.069 0.000 2.208 310 I HA -0.259 3.911 4.170 0.000 0.000 0.245 310 I C 1.279 177.383 176.117 -0.021 0.000 1.097 310 I CA 1.577 62.894 61.300 0.029 0.000 1.363 310 I CB -1.006 37.018 38.000 0.040 0.000 1.051 310 I HN 0.249 nan 8.210 nan 0.000 0.413 311 Y N 0.934 121.305 120.300 0.119 0.000 2.502 311 Y HA 0.036 4.586 4.550 0.000 0.000 0.295 311 Y C 1.287 177.227 175.900 0.067 0.000 1.193 311 Y CA 0.017 58.194 58.100 0.129 0.000 1.295 311 Y CB -0.384 38.135 38.460 0.098 0.000 1.059 311 Y HN -0.006 nan 8.280 nan 0.000 0.514 312 T N 0.777 115.409 114.554 0.129 0.000 2.913 312 T HA -0.048 4.302 4.350 0.000 0.000 0.297 312 T C -0.158 174.570 174.700 0.047 0.000 1.029 312 T CA -0.544 61.611 62.100 0.091 0.000 1.104 312 T CB 0.426 69.341 68.868 0.078 0.000 0.964 312 T HN 0.051 nan 8.240 nan 0.000 0.532 313 D N 3.305 123.734 120.400 0.049 0.000 2.401 313 D HA 0.071 4.711 4.640 0.000 0.000 0.254 313 D C -1.046 175.258 176.300 0.006 0.000 1.192 313 D CA -1.950 52.062 54.000 0.020 0.000 0.885 313 D CB 1.304 42.122 40.800 0.031 0.000 1.147 313 D HN 0.198 nan 8.370 nan 0.000 0.478 314 P HA -0.087 nan 4.420 nan 0.000 0.225 314 P C 0.900 178.193 177.300 -0.011 0.000 1.156 314 P CA 0.761 63.851 63.100 -0.017 0.000 0.787 314 P CB 0.429 32.111 31.700 -0.030 0.000 0.802 315 Q N -0.067 119.729 119.800 -0.007 0.000 2.224 315 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 315 Q C 1.038 177.034 176.000 -0.007 0.000 0.970 315 Q CA 0.937 56.736 55.803 -0.006 0.000 0.865 315 Q CB 0.074 28.811 28.738 -0.002 0.000 0.922 315 Q HN 0.290 nan 8.270 nan 0.000 0.445 316 K N 1.014 121.415 120.400 0.002 0.000 2.525 316 K HA 0.307 4.627 4.320 0.000 0.000 0.254 316 K C -2.793 173.820 176.600 0.022 0.000 0.934 316 K CA -1.790 54.499 56.287 0.005 0.000 0.802 316 K CB 2.245 34.754 32.500 0.015 0.000 1.295 316 K HN -0.223 nan 8.250 nan 0.000 0.433 317 P HA 0.231 nan 4.420 nan 0.000 0.276 317 P C -0.436 176.942 177.300 0.129 0.000 1.252 317 P CA -0.427 62.712 63.100 0.064 0.000 0.802 317 P CB 0.875 32.537 31.700 -0.064 0.000 1.035 318 I N 0.863 121.562 120.570 0.216 0.000 2.352 318 I HA 0.333 4.503 4.170 0.000 0.000 0.290 318 I C 0.742 177.006 176.117 0.245 0.000 1.036 318 I CA -0.221 61.193 61.300 0.191 0.000 1.336 318 I CB 0.851 38.955 38.000 0.173 0.000 1.407 318 I HN 0.414 nan 8.210 nan 0.000 0.497 319 A N 6.543 129.465 122.820 0.170 0.000 2.350 319 A HA 0.848 5.168 4.320 0.000 0.000 0.318 319 A C -0.474 177.168 177.584 0.097 0.000 1.132 319 A CA -0.566 51.560 52.037 0.149 0.000 0.811 319 A CB 1.633 20.689 19.000 0.094 0.000 1.313 319 A HN 0.525 nan 8.150 nan 0.000 0.454 320 V N -1.550 118.377 119.914 0.022 0.000 2.850 320 V HA 0.699 4.819 4.120 0.000 0.000 0.315 320 V C 0.012 176.109 176.094 0.005 0.000 1.064 320 V CA -0.854 61.421 62.300 -0.042 0.000 0.979 320 V CB 1.293 32.880 31.823 -0.394 0.000 1.039 320 V HN 0.868 nan 8.190 nan 0.000 0.452 321 E N 4.086 124.337 120.200 0.084 0.000 2.366 321 E HA 0.254 4.604 4.350 0.000 0.000 0.266 321 E C -2.337 174.348 176.600 0.141 0.000 1.015 321 E CA -2.127 54.335 56.400 0.103 0.000 0.906 321 E CB 0.673 30.437 29.700 0.106 0.000 0.979 321 E HN 0.666 nan 8.360 nan 0.000 0.443 322 P HA 0.063 nan 4.420 nan 0.000 0.271 322 P C -1.210 176.295 177.300 0.343 0.000 1.380 322 P CA 0.094 63.280 63.100 0.143 0.000 0.992 322 P CB -0.198 31.491 31.700 -0.018 0.000 1.230 323 K N 1.284 121.881 120.400 0.327 0.000 2.507 323 K HA 0.570 4.890 4.320 0.000 0.000 0.284 323 K C -0.798 175.842 176.600 0.067 0.000 1.038 323 K CA -1.177 55.183 56.287 0.121 0.000 0.903 323 K CB 1.139 33.559 32.500 -0.134 0.000 1.531 323 K HN 0.012 nan 8.250 nan 0.000 0.430 324 V N 0.068 119.949 119.914 -0.056 0.000 2.546 324 V HA 0.438 4.558 4.120 0.000 0.000 0.284 324 V C -1.393 174.646 176.094 -0.091 0.000 1.050 324 V CA -0.122 62.218 62.300 0.068 0.000 0.981 324 V CB 0.024 31.904 31.823 0.095 0.000 0.990 324 V HN 0.632 nan 8.190 nan 0.000 0.474 325 Y N 2.845 123.273 120.300 0.215 0.000 2.360 325 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 325 Y C 0.556 176.582 175.900 0.209 0.000 1.039 325 Y CA -0.537 57.682 58.100 0.198 0.000 1.109 325 Y CB 1.673 40.287 38.460 0.256 0.000 1.201 325 Y HN 0.687 nan 8.280 nan 0.000 0.458 326 E N 3.769 124.122 120.200 0.254 0.000 2.156 326 E HA 0.364 4.714 4.350 0.000 0.000 0.279 326 E C -0.924 175.729 176.600 0.089 0.000 0.965 326 E CA -0.627 55.824 56.400 0.086 0.000 0.789 326 E CB 1.272 30.988 29.700 0.026 0.000 1.098 326 E HN 0.364 nan 8.360 nan 0.000 0.397 327 I N 5.134 125.720 120.570 0.028 0.000 2.353 327 I HA 0.232 4.402 4.170 0.000 0.000 0.293 327 I C 1.131 177.248 176.117 0.001 0.000 0.992 327 I CA 0.005 61.333 61.300 0.045 0.000 1.268 327 I CB -0.025 38.004 38.000 0.049 0.000 1.387 327 I HN 0.773 nan 8.210 nan 0.000 0.478 328 L N 3.749 124.986 121.223 0.023 0.000 6.963 328 L HA -0.345 3.995 4.340 0.000 0.000 0.053 328 L C 0.497 177.367 176.870 0.000 0.000 1.740 328 L CA 0.829 55.678 54.840 0.015 0.000 1.613 328 L CB -0.735 41.331 42.059 0.012 0.000 2.780 328 L HN 0.814 nan 8.230 nan 0.000 1.092 329 N N 1.729 120.425 118.700 -0.007 0.000 2.851 329 N HA 0.341 5.081 4.740 0.000 0.000 0.248 329 N C -2.447 173.048 175.510 -0.025 0.000 1.221 329 N CA -1.285 51.761 53.050 -0.007 0.000 0.847 329 N CB 0.930 39.426 38.487 0.015 0.000 1.150 329 N HN 0.257 nan 8.380 nan 0.000 0.507 330 P HA 0.149 nan 4.420 nan 0.000 0.269 330 P C 0.145 177.472 177.300 0.044 0.000 1.209 330 P CA 0.052 63.065 63.100 -0.145 0.000 0.776 330 P CB 1.387 32.681 31.700 -0.675 0.000 0.876 331 G N 2.045 110.915 108.800 0.117 0.000 2.613 331 G HA2 0.413 4.373 3.960 0.000 0.000 0.303 331 G HA3 0.413 4.373 3.960 0.000 0.000 0.303 331 G C -1.769 173.295 174.900 0.273 0.000 1.312 331 G CA -1.301 43.898 45.100 0.166 0.000 1.036 331 G HN 0.306 nan 8.290 nan 0.000 0.513 332 P HA -0.028 nan 4.420 nan 0.000 0.234 332 P C 0.399 177.822 177.300 0.205 0.000 1.167 332 P CA 1.022 64.212 63.100 0.150 0.000 0.763 332 P CB 0.255 31.996 31.700 0.068 0.000 0.835 333 D N -0.708 119.829 120.400 0.228 0.000 2.367 333 D HA 0.070 4.710 4.640 0.000 0.000 0.207 333 D C 0.752 177.206 176.300 0.257 0.000 1.034 333 D CA -0.129 54.011 54.000 0.233 0.000 0.861 333 D CB -0.287 40.589 40.800 0.127 0.000 0.943 333 D HN -0.006 nan 8.370 nan 0.000 0.515 334 A N 2.428 125.448 122.820 0.333 0.000 2.445 334 A HA 0.391 4.711 4.320 0.000 0.000 0.242 334 A C -2.125 175.664 177.584 0.343 0.000 1.075 334 A CA -0.974 51.233 52.037 0.283 0.000 0.777 334 A CB -0.049 19.066 19.000 0.192 0.000 1.013 334 A HN 0.083 nan 8.150 nan 0.000 0.493 335 P HA 0.259 nan 4.420 nan 0.000 0.272 335 P C -0.838 176.450 177.300 -0.020 0.000 1.230 335 P CA -0.049 63.001 63.100 -0.083 0.000 0.788 335 P CB 0.877 32.374 31.700 -0.338 0.000 0.949 336 V N 3.127 123.004 119.914 -0.062 0.000 2.409 336 V HA 0.319 4.439 4.120 0.000 0.000 0.291 336 V C -0.251 175.747 176.094 -0.160 0.000 1.020 336 V CA -0.333 62.003 62.300 0.061 0.000 0.848 336 V CB 0.589 32.520 31.823 0.179 0.000 0.990 336 V HN 0.332 nan 8.190 nan 0.000 0.430 337 F N 5.007 125.078 119.950 0.201 0.000 2.411 337 F HA 0.590 5.117 4.527 0.000 0.000 0.352 337 F C 0.324 176.213 175.800 0.148 0.000 1.123 337 F CA -0.609 57.479 58.000 0.146 0.000 1.044 337 F CB 1.228 40.293 39.000 0.110 0.000 1.135 337 F HN 0.249 nan 8.300 nan 0.000 0.461 338 I N 2.647 123.396 120.570 0.298 0.000 2.396 338 I HA 0.466 4.636 4.170 0.000 0.000 0.292 338 I C 0.380 176.686 176.117 0.315 0.000 0.999 338 I CA 0.086 61.550 61.300 0.272 0.000 1.310 338 I CB 1.680 39.788 38.000 0.179 0.000 1.404 338 I HN 0.660 nan 8.210 nan 0.000 0.496 339 T N 2.916 117.661 114.554 0.318 0.000 2.637 339 T HA 0.466 4.816 4.350 0.000 0.000 0.303 339 T C -0.605 174.173 174.700 0.130 0.000 1.288 339 T CA -0.310 61.919 62.100 0.215 0.000 1.040 339 T CB 1.547 70.478 68.868 0.105 0.000 1.644 339 T HN 0.743 nan 8.240 nan 0.000 0.480 340 T N 0.129 114.649 114.554 -0.056 0.000 2.938 340 T HA 0.445 4.795 4.350 0.000 0.000 0.285 340 T C 0.769 175.457 174.700 -0.020 0.000 1.028 340 T CA -0.486 61.549 62.100 -0.110 0.000 1.005 340 T CB 1.016 69.715 68.868 -0.282 0.000 1.157 340 T HN 0.654 nan 8.240 nan 0.000 0.550 341 N N 0.146 118.824 118.700 -0.036 0.000 2.370 341 N HA 0.016 4.756 4.740 0.000 0.000 0.198 341 N C -0.144 175.424 175.510 0.097 0.000 1.156 341 N CA -0.496 52.543 53.050 -0.019 0.000 0.839 341 N CB -0.502 37.949 38.487 -0.060 0.000 0.989 341 N HN 0.552 nan 8.380 nan 0.000 0.468 342 F N 3.427 123.335 119.950 -0.069 0.000 2.541 342 F HA 0.129 4.656 4.527 0.000 0.000 0.378 342 F C 1.604 177.417 175.800 0.020 0.000 1.068 342 F CA -1.158 56.825 58.000 -0.029 0.000 1.199 342 F CB 0.465 39.436 39.000 -0.048 0.000 1.091 342 F HN 0.112 nan 8.300 nan 0.000 0.555 343 S N 5.631 121.379 115.700 0.079 0.000 2.374 343 S HA -0.296 4.174 4.470 0.000 0.000 0.227 343 S C 1.952 176.497 174.600 -0.092 0.000 1.037 343 S CA 1.411 59.644 58.200 0.055 0.000 1.024 343 S CB -0.801 62.542 63.200 0.238 0.000 0.861 343 S HN 0.733 nan 8.310 nan 0.000 0.456 344 L N 2.275 123.080 121.223 -0.695 0.000 2.042 344 L HA -0.053 4.287 4.340 0.000 0.000 0.210 344 L C 2.415 179.036 176.870 -0.413 0.000 1.076 344 L CA 2.336 56.806 54.840 -0.617 0.000 0.749 344 L CB -1.508 39.936 42.059 -1.026 0.000 0.893 344 L HN 0.368 nan 8.230 nan 0.000 0.432 345 T N -1.539 112.727 114.554 -0.479 0.000 2.737 345 T HA -0.212 4.138 4.350 0.000 0.000 0.265 345 T C 1.646 176.232 174.700 -0.190 0.000 1.038 345 T CA 1.712 63.694 62.100 -0.197 0.000 1.144 345 T CB -0.604 68.249 68.868 -0.026 0.000 0.866 345 T HN 0.510 nan 8.240 nan 0.000 0.434 346 Y N 1.356 121.476 120.300 -0.300 0.000 2.097 346 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 346 Y C 1.802 177.404 175.900 -0.497 0.000 1.152 346 Y CA 1.300 59.143 58.100 -0.428 0.000 1.136 346 Y CB -0.655 37.443 38.460 -0.604 0.000 0.975 346 Y HN 0.172 nan 8.280 nan 0.000 0.498 347 F N -0.922 118.854 119.950 -0.291 0.000 2.293 347 F HA -0.149 4.378 4.527 0.000 0.000 0.300 347 F C 2.678 178.297 175.800 -0.302 0.000 1.086 347 F CA 0.964 58.767 58.000 -0.329 0.000 1.375 347 F CB -1.208 37.712 39.000 -0.133 0.000 1.045 347 F HN 0.171 nan 8.300 nan 0.000 0.516 348 C N -0.325 118.896 119.300 -0.131 0.000 2.413 348 C HA -0.160 4.300 4.460 0.000 0.000 0.276 348 C C 2.881 177.739 174.990 -0.220 0.000 1.236 348 C CA 1.183 60.116 59.018 -0.141 0.000 1.735 348 C CB -0.985 26.672 27.740 -0.138 0.000 2.031 348 C HN 0.317 nan 8.230 nan 0.000 0.474 349 V N 1.211 120.927 119.914 -0.330 0.000 2.307 349 V HA -0.168 3.952 4.120 0.000 0.000 0.245 349 V C 2.697 178.513 176.094 -0.463 0.000 1.045 349 V CA 2.151 64.209 62.300 -0.403 0.000 1.024 349 V CB -1.423 30.147 31.823 -0.420 0.000 0.651 349 V HN 0.595 nan 8.190 nan 0.000 0.449 350 A N 0.834 123.274 122.820 -0.633 0.000 1.883 350 A HA -0.153 4.167 4.320 0.000 0.000 0.217 350 A C 2.436 179.886 177.584 -0.224 0.000 1.186 350 A CA 2.200 53.943 52.037 -0.491 0.000 0.624 350 A CB -1.383 17.247 19.000 -0.617 0.000 0.822 350 A HN 0.540 nan 8.150 nan 0.000 0.444 351 G N -0.429 108.280 108.800 -0.152 0.000 2.440 351 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 351 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 351 G C 1.218 176.060 174.900 -0.096 0.000 1.154 351 G CA 1.237 46.293 45.100 -0.074 0.000 0.767 351 G HN 0.477 nan 8.290 nan 0.000 0.552 352 D N 0.087 120.400 120.400 -0.145 0.000 2.117 352 D HA -0.071 4.569 4.640 0.000 0.000 0.198 352 D C 2.815 179.034 176.300 -0.134 0.000 0.982 352 D CA 0.760 54.680 54.000 -0.133 0.000 0.828 352 D CB -0.264 40.440 40.800 -0.161 0.000 0.967 352 D HN 0.213 nan 8.370 nan 0.000 0.464 353 V N 1.022 120.815 119.914 -0.202 0.000 2.307 353 V HA -0.207 3.913 4.120 0.000 0.000 0.245 353 V C 2.486 178.546 176.094 -0.057 0.000 1.045 353 V CA 1.802 64.008 62.300 -0.157 0.000 1.024 353 V CB -0.462 31.212 31.823 -0.248 0.000 0.651 353 V HN 0.182 nan 8.190 nan 0.000 0.449 354 E N 0.551 120.717 120.200 -0.056 0.000 2.077 354 E HA -0.171 4.179 4.350 0.000 0.000 0.193 354 E C 2.275 178.869 176.600 -0.011 0.000 0.989 354 E CA 1.433 57.824 56.400 -0.015 0.000 0.800 354 E CB -0.580 29.118 29.700 -0.004 0.000 0.746 354 E HN 0.532 nan 8.360 nan 0.000 0.452 355 G N 0.530 109.316 108.800 -0.023 0.000 2.469 355 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 355 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 355 G C 1.519 176.416 174.900 -0.004 0.000 1.136 355 G CA 0.875 45.967 45.100 -0.013 0.000 0.759 355 G HN 0.419 nan 8.290 nan 0.000 0.562 356 A N -0.510 122.307 122.820 -0.005 0.000 2.238 356 A HA 0.311 4.631 4.320 0.000 0.000 0.208 356 A C 1.361 178.958 177.584 0.022 0.000 1.177 356 A CA 0.509 52.553 52.037 0.012 0.000 0.804 356 A CB -0.040 18.972 19.000 0.019 0.000 0.823 356 A HN 0.215 nan 8.150 nan 0.000 0.482 357 R N -1.327 119.184 120.500 0.017 0.000 3.423 357 R HA -0.160 4.180 4.340 0.000 0.000 0.271 357 R C -0.786 175.535 176.300 0.035 0.000 1.093 357 R CA 0.738 56.852 56.100 0.023 0.000 0.730 357 R CB -2.944 27.369 30.300 0.020 0.000 1.190 357 R HN 0.593 nan 8.270 nan 0.000 0.437 358 I N 2.918 123.517 120.570 0.048 0.000 2.306 358 I HA 0.200 4.370 4.170 0.000 0.000 0.288 358 I C -1.565 174.598 176.117 0.078 0.000 1.036 358 I CA -2.066 59.282 61.300 0.080 0.000 1.221 358 I CB 1.403 39.484 38.000 0.136 0.000 1.385 358 I HN -0.203 nan 8.210 nan 0.000 0.472 359 P HA 0.303 nan 4.420 nan 0.000 0.271 359 P C -0.706 176.601 177.300 0.012 0.000 1.220 359 P CA 0.072 63.180 63.100 0.012 0.000 0.768 359 P CB 1.651 33.347 31.700 -0.006 0.000 0.848 360 A N 3.176 125.975 122.820 -0.036 0.000 2.557 360 A HA 0.687 5.007 4.320 0.000 0.000 0.292 360 A C -1.900 175.577 177.584 -0.179 0.000 1.139 360 A CA -0.597 51.436 52.037 -0.007 0.000 0.665 360 A CB 0.817 20.043 19.000 0.377 0.000 1.285 360 A HN 0.389 nan 8.150 nan 0.000 0.433 361 Y N -0.303 120.157 120.300 0.266 0.000 2.377 361 Y HA 0.702 5.252 4.550 0.000 0.000 0.339 361 Y C 0.035 176.147 175.900 0.354 0.000 1.011 361 Y CA -0.416 57.838 58.100 0.257 0.000 1.093 361 Y CB 1.749 40.314 38.460 0.175 0.000 1.201 361 Y HN 0.454 nan 8.280 nan 0.000 0.455 362 I N 4.858 125.738 120.570 0.517 0.000 2.466 362 I HA 0.337 4.507 4.170 0.000 0.000 0.289 362 I C -1.063 175.376 176.117 0.536 0.000 1.026 362 I CA -0.790 60.819 61.300 0.515 0.000 1.078 362 I CB 1.865 40.138 38.000 0.455 0.000 1.249 362 I HN 0.439 nan 8.210 nan 0.000 0.429 363 L N 7.933 129.440 121.223 0.472 0.000 2.335 363 L HA 0.389 4.729 4.340 0.000 0.000 0.268 363 L C -2.382 174.768 176.870 0.467 0.000 1.037 363 L CA -1.621 53.552 54.840 0.555 0.000 0.895 363 L CB 0.819 43.167 42.059 0.482 0.000 1.266 363 L HN 0.286 nan 8.230 nan 0.000 0.439 364 P HA 0.115 nan 4.420 nan 0.000 0.274 364 P C 0.094 177.210 177.300 -0.307 0.000 1.470 364 P CA -0.180 62.974 63.100 0.090 0.000 1.001 364 P CB 1.014 32.725 31.700 0.019 0.000 1.332 365 V N 3.904 123.600 119.914 -0.364 0.000 2.644 365 V HA -0.098 4.022 4.120 0.000 0.000 0.305 365 V C 1.230 177.098 176.094 -0.377 0.000 1.053 365 V CA 0.623 62.538 62.300 -0.640 0.000 1.186 365 V CB -0.255 31.584 31.823 0.027 0.000 0.895 365 V HN 0.505 nan 8.190 nan 0.000 0.490 366 D N 4.223 124.371 120.400 -0.420 0.000 2.348 366 D HA 0.058 4.698 4.640 0.000 0.000 0.259 366 D C 0.972 177.226 176.300 -0.077 0.000 1.296 366 D CA 0.216 54.110 54.000 -0.177 0.000 0.931 366 D CB 0.880 41.611 40.800 -0.116 0.000 1.067 366 D HN 0.781 nan 8.370 nan 0.000 0.503 367 T N -0.205 114.315 114.554 -0.058 0.000 3.228 367 T HA 0.138 4.488 4.350 0.000 0.000 0.278 367 T C 0.045 174.712 174.700 -0.055 0.000 1.014 367 T CA -0.589 61.488 62.100 -0.038 0.000 0.904 367 T CB 0.056 68.881 68.868 -0.072 0.000 1.110 367 T HN 0.386 nan 8.240 nan 0.000 0.541 368 D N 1.222 121.596 120.400 -0.043 0.000 2.907 368 D HA -0.149 4.491 4.640 0.000 0.000 0.226 368 D C 1.114 177.383 176.300 -0.052 0.000 1.141 368 D CA 1.096 55.072 54.000 -0.040 0.000 0.779 368 D CB -1.784 38.988 40.800 -0.047 0.000 1.095 368 D HN 1.088 nan 8.370 nan 0.000 0.430 369 G N 0.098 108.881 108.800 -0.029 0.000 2.198 369 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 369 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 369 G C 0.385 175.164 174.900 -0.202 0.000 1.042 369 G CA 0.938 46.044 45.100 0.010 0.000 0.791 369 G HN 1.016 nan 8.290 nan 0.000 0.502 370 T N -1.770 112.655 114.554 -0.214 0.000 2.859 370 T HA 0.770 5.120 4.350 0.000 0.000 0.281 370 T C 0.859 175.427 174.700 -0.220 0.000 1.005 370 T CA 0.435 62.305 62.100 -0.384 0.000 1.025 370 T CB 1.936 70.657 68.868 -0.246 0.000 0.977 370 T HN 1.614 nan 8.240 nan 0.000 0.458 371 S N 1.786 117.352 115.700 -0.225 0.000 2.592 371 S HA 0.037 4.507 4.470 0.000 0.000 0.256 371 S C 1.919 176.459 174.600 -0.099 0.000 1.369 371 S CA -0.143 58.121 58.200 0.108 0.000 0.984 371 S CB 0.021 63.346 63.200 0.207 0.000 0.919 371 S HN 1.529 nan 8.310 nan 0.000 0.576 372 V N -0.027 119.812 119.914 -0.126 0.000 2.295 372 V HA -0.090 4.030 4.120 0.000 0.000 0.246 372 V C 2.147 178.201 176.094 -0.066 0.000 1.049 372 V CA 1.830 63.968 62.300 -0.271 0.000 1.024 372 V CB -1.375 30.333 31.823 -0.193 0.000 0.648 372 V HN 0.804 nan 8.190 nan 0.000 0.447 373 L N 0.211 121.441 121.223 0.011 0.000 2.240 373 L HA -0.034 4.306 4.340 0.000 0.000 0.211 373 L C 2.760 179.729 176.870 0.164 0.000 1.106 373 L CA 1.565 56.471 54.840 0.110 0.000 0.793 373 L CB -0.907 41.176 42.059 0.041 0.000 0.927 373 L HN 0.352 nan 8.230 nan 0.000 0.446 374 T N 0.251 114.834 114.554 0.049 0.000 2.643 374 T HA -0.178 4.172 4.350 0.000 0.000 0.264 374 T C 2.063 176.773 174.700 0.016 0.000 1.045 374 T CA 1.529 63.634 62.100 0.008 0.000 1.155 374 T CB -0.255 68.558 68.868 -0.091 0.000 0.863 374 T HN 0.419 nan 8.240 nan 0.000 0.420 375 A N 0.278 123.082 122.820 -0.026 0.000 1.933 375 A HA -0.117 4.203 4.320 0.000 0.000 0.218 375 A C 2.055 179.700 177.584 0.101 0.000 1.175 375 A CA 1.654 53.688 52.037 -0.005 0.000 0.628 375 A CB -1.170 17.789 19.000 -0.067 0.000 0.814 375 A HN 0.721 nan 8.150 nan 0.000 0.444 376 W N 0.664 121.994 121.300 0.051 0.000 2.333 376 W HA -0.161 4.499 4.660 0.000 0.000 0.316 376 W C 2.403 178.962 176.519 0.066 0.000 1.215 376 W CA 2.428 59.854 57.345 0.135 0.000 1.278 376 W CB -0.282 29.266 29.460 0.147 0.000 1.154 376 W HN 0.320 nan 8.180 nan 0.000 0.486 377 A N 0.290 123.219 122.820 0.181 0.000 2.019 377 A HA 0.076 4.396 4.320 0.000 0.000 0.219 377 A C 1.852 179.322 177.584 -0.190 0.000 1.164 377 A CA 1.670 53.680 52.037 -0.045 0.000 0.644 377 A CB -1.283 17.843 19.000 0.210 0.000 0.805 377 A HN 0.437 nan 8.150 nan 0.000 0.449 378 A N -1.237 121.510 122.820 -0.121 0.000 2.411 378 A HA 0.448 4.768 4.320 0.000 0.000 0.251 378 A C 1.583 179.078 177.584 -0.148 0.000 1.317 378 A CA 0.838 52.806 52.037 -0.116 0.000 0.904 378 A CB -1.286 17.671 19.000 -0.072 0.000 0.993 378 A HN 1.761 nan 8.150 nan 0.000 0.504 379 G N 0.085 108.732 108.800 -0.255 0.000 2.233 379 G HA2 -0.320 3.640 3.960 0.000 0.000 0.270 379 G HA3 -0.320 3.640 3.960 0.000 0.000 0.270 379 G C 0.662 175.489 174.900 -0.121 0.000 1.011 379 G CA 1.036 45.992 45.100 -0.240 0.000 0.762 379 G HN 0.605 nan 8.290 nan 0.000 0.511 380 K N -1.183 119.184 120.400 -0.056 0.000 2.399 380 K HA 0.368 4.688 4.320 0.000 0.000 0.204 380 K C -0.051 176.650 176.600 0.168 0.000 1.023 380 K CA -0.355 55.946 56.287 0.024 0.000 1.127 380 K CB 0.573 33.076 32.500 0.004 0.000 0.856 380 K HN 0.250 nan 8.250 nan 0.000 0.514 381 F N 2.061 121.981 119.950 -0.049 0.000 2.593 381 F HA 0.126 4.653 4.527 0.000 0.000 0.336 381 F C -0.076 175.756 175.800 0.053 0.000 1.491 381 F CA -0.936 57.083 58.000 0.031 0.000 1.114 381 F CB 0.207 39.282 39.000 0.124 0.000 1.468 381 F HN -0.158 nan 8.300 nan 0.000 0.579 382 T N -0.907 113.623 114.554 -0.039 0.000 2.902 382 T HA 0.414 4.764 4.350 0.000 0.000 0.280 382 T C -1.897 172.730 174.700 -0.123 0.000 0.992 382 T CA -1.919 60.136 62.100 -0.074 0.000 1.015 382 T CB 1.778 70.608 68.868 -0.063 0.000 1.044 382 T HN -0.023 nan 8.240 nan 0.000 0.520 383 P HA -0.102 nan 4.420 nan 0.000 0.216 383 P C 1.226 178.492 177.300 -0.057 0.000 1.153 383 P CA 1.153 64.213 63.100 -0.067 0.000 0.858 383 P CB 0.049 31.740 31.700 -0.016 0.000 0.789 384 E N -0.356 119.822 120.200 -0.036 0.000 2.051 384 E HA -0.188 4.162 4.350 0.000 0.000 0.192 384 E C 1.968 178.557 176.600 -0.017 0.000 0.991 384 E CA 1.244 57.633 56.400 -0.019 0.000 0.799 384 E CB -0.672 29.020 29.700 -0.012 0.000 0.748 384 E HN 0.224 nan 8.360 nan 0.000 0.449 385 K N 0.435 120.818 120.400 -0.029 0.000 2.097 385 K HA -0.101 4.219 4.320 0.000 0.000 0.206 385 K C 1.992 178.592 176.600 0.000 0.000 1.049 385 K CA 1.147 57.431 56.287 -0.005 0.000 0.933 385 K CB -0.104 32.397 32.500 0.001 0.000 0.717 385 K HN 0.100 nan 8.250 nan 0.000 0.442 386 I N 0.734 121.253 120.570 -0.086 0.000 2.252 386 I HA -0.212 3.958 4.170 0.000 0.000 0.245 386 I C 2.489 178.592 176.117 -0.022 0.000 1.102 386 I CA 0.969 62.218 61.300 -0.084 0.000 1.385 386 I CB -0.392 37.450 38.000 -0.263 0.000 1.064 386 I HN 0.208 nan 8.210 nan 0.000 0.414 387 A N 1.438 124.234 122.820 -0.041 0.000 1.883 387 A HA -0.301 4.019 4.320 0.000 0.000 0.217 387 A C 2.334 179.918 177.584 -0.001 0.000 1.186 387 A CA 2.192 54.213 52.037 -0.028 0.000 0.624 387 A CB -0.958 18.042 19.000 0.000 0.000 0.822 387 A HN 0.653 nan 8.150 nan 0.000 0.444 388 Q N -2.351 117.467 119.800 0.031 0.000 2.124 388 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 388 Q C 1.877 177.925 176.000 0.081 0.000 0.977 388 Q CA 1.796 57.629 55.803 0.050 0.000 0.850 388 Q CB -0.578 28.196 28.738 0.060 0.000 0.901 388 Q HN 0.526 nan 8.270 nan 0.000 0.429 389 F N 1.415 121.335 119.950 -0.050 0.000 2.234 389 F HA 0.035 4.562 4.527 0.000 0.000 0.299 389 F C 1.749 177.496 175.800 -0.089 0.000 1.087 389 F CA 0.654 58.627 58.000 -0.045 0.000 1.340 389 F CB -0.034 38.954 39.000 -0.019 0.000 1.031 389 F HN 0.010 nan 8.300 nan 0.000 0.500 390 L N 0.332 121.457 121.223 -0.163 0.000 2.079 390 L HA -0.251 4.089 4.340 0.000 0.000 0.210 390 L C 2.772 179.499 176.870 -0.238 0.000 1.081 390 L CA 1.974 56.598 54.840 -0.361 0.000 0.752 390 L CB -1.027 40.720 42.059 -0.519 0.000 0.896 390 L HN 0.194 nan 8.230 nan 0.000 0.433 391 K N -0.167 120.161 120.400 -0.120 0.000 2.098 391 K HA -0.115 4.205 4.320 0.000 0.000 0.203 391 K C 1.868 178.400 176.600 -0.113 0.000 1.051 391 K CA 1.103 57.357 56.287 -0.055 0.000 0.957 391 K CB -0.649 31.853 32.500 0.003 0.000 0.738 391 K HN 0.369 nan 8.250 nan 0.000 0.447 392 E N 1.066 121.181 120.200 -0.142 0.000 2.058 392 E HA -0.194 4.156 4.350 0.000 0.000 0.194 392 E C 2.254 178.683 176.600 -0.285 0.000 0.997 392 E CA 1.894 58.205 56.400 -0.148 0.000 0.801 392 E CB -0.044 29.627 29.700 -0.048 0.000 0.746 392 E HN 0.700 nan 8.360 nan 0.000 0.450 393 S N -0.977 114.363 115.700 -0.599 0.000 2.474 393 S HA -0.020 4.450 4.470 0.000 0.000 0.235 393 S C 1.656 176.066 174.600 -0.317 0.000 0.997 393 S CA 0.933 58.749 58.200 -0.639 0.000 0.949 393 S CB -0.081 62.496 63.200 -1.038 0.000 0.766 393 S HN 0.530 nan 8.310 nan 0.000 0.517 394 G N 0.808 109.473 108.800 -0.225 0.000 2.155 394 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 394 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 394 G C 0.489 175.310 174.900 -0.130 0.000 0.983 394 G CA 0.386 45.405 45.100 -0.135 0.000 0.676 394 G HN 0.650 nan 8.290 nan 0.000 0.528 395 I N 1.055 121.523 120.570 -0.171 0.000 2.361 395 I HA 0.130 4.300 4.170 0.000 0.000 0.251 395 I C 2.757 178.831 176.117 -0.071 0.000 1.133 395 I CA 2.275 63.470 61.300 -0.176 0.000 1.413 395 I CB -0.528 37.340 38.000 -0.220 0.000 1.073 395 I HN 0.498 nan 8.210 nan 0.000 0.424 396 A N -0.144 122.716 122.820 0.067 0.000 1.940 396 A HA -0.298 4.022 4.320 0.000 0.000 0.219 396 A C 2.381 179.932 177.584 -0.055 0.000 1.176 396 A CA 1.952 54.052 52.037 0.106 0.000 0.631 396 A CB -0.897 18.180 19.000 0.128 0.000 0.814 396 A HN 0.639 nan 8.150 nan 0.000 0.446 397 E N -0.291 119.869 120.200 -0.066 0.000 2.204 397 E HA -0.211 4.139 4.350 0.000 0.000 0.195 397 E C 1.486 178.026 176.600 -0.100 0.000 0.990 397 E CA 1.137 57.493 56.400 -0.074 0.000 0.821 397 E CB -0.010 29.656 29.700 -0.058 0.000 0.750 397 E HN 0.442 nan 8.360 nan 0.000 0.477 398 K N 0.375 120.678 120.400 -0.161 0.000 2.228 398 K HA 0.021 4.341 4.320 0.000 0.000 0.202 398 K C 0.974 177.423 176.600 -0.252 0.000 1.051 398 K CA 0.711 56.854 56.287 -0.240 0.000 0.960 398 K CB 0.458 32.640 32.500 -0.530 0.000 0.743 398 K HN 0.143 nan 8.250 nan 0.000 0.458 399 V N -1.075 118.677 119.914 -0.271 0.000 2.864 399 V HA 0.390 4.510 4.120 0.000 0.000 0.314 399 V C 0.541 176.480 176.094 -0.258 0.000 1.073 399 V CA -1.002 61.129 62.300 -0.283 0.000 0.956 399 V CB 1.884 33.364 31.823 -0.571 0.000 1.023 399 V HN -0.125 nan 8.190 nan 0.000 0.435 400 N N 0.812 119.418 118.700 -0.157 0.000 2.424 400 N HA 0.016 4.756 4.740 0.000 0.000 0.178 400 N C 0.631 176.070 175.510 -0.119 0.000 1.060 400 N CA 0.551 53.539 53.050 -0.103 0.000 0.901 400 N CB -0.210 38.270 38.487 -0.012 0.000 0.979 400 N HN 0.987 nan 8.380 nan 0.000 0.451 401 H N -1.201 117.815 119.070 -0.090 0.000 2.530 401 H HA 0.451 5.007 4.556 0.000 0.000 0.342 401 H C -0.215 174.942 175.328 -0.284 0.000 1.312 401 H CA -0.476 55.496 56.048 -0.127 0.000 1.376 401 H CB 1.321 31.053 29.762 -0.050 0.000 1.692 401 H HN -0.237 nan 8.280 nan 0.000 0.622 402 R N 0.673 121.041 120.500 -0.220 0.000 2.718 402 R HA 0.229 4.569 4.340 0.000 0.000 0.307 402 R C -0.875 175.385 176.300 -0.067 0.000 1.244 402 R CA -0.257 55.407 56.100 -0.726 0.000 1.348 402 R CB 0.433 30.230 30.300 -0.838 0.000 1.304 402 R HN 0.577 nan 8.270 nan 0.000 0.663 403 K N 0.485 121.207 120.400 0.536 0.000 2.270 403 K HA 0.662 4.982 4.320 0.000 0.000 0.255 403 K C -0.913 176.048 176.600 0.602 0.000 0.936 403 K CA -0.477 56.106 56.287 0.495 0.000 0.809 403 K CB 2.487 35.103 32.500 0.193 0.000 1.131 403 K HN 0.124 nan 8.250 nan 0.000 0.427 404 A N 3.109 126.172 122.820 0.405 0.000 2.435 404 A HA 0.644 4.964 4.320 0.000 0.000 0.304 404 A C -1.058 176.604 177.584 0.129 0.000 1.064 404 A CA -0.810 51.344 52.037 0.195 0.000 0.727 404 A CB 0.876 19.880 19.000 0.008 0.000 1.284 404 A HN 0.532 nan 8.150 nan 0.000 0.415 405 I N 2.221 122.838 120.570 0.079 0.000 2.321 405 I HA 0.369 4.539 4.170 0.000 0.000 0.291 405 I C -0.433 175.761 176.117 0.129 0.000 0.998 405 I CA -0.529 60.839 61.300 0.113 0.000 1.227 405 I CB 0.873 38.945 38.000 0.120 0.000 1.368 405 I HN 0.553 nan 8.210 nan 0.000 0.466 406 L N 9.288 130.564 121.223 0.088 0.000 2.343 406 L HA 0.592 4.932 4.340 0.000 0.000 0.275 406 L C -2.271 174.638 176.870 0.064 0.000 1.056 406 L CA -1.797 53.097 54.840 0.090 0.000 0.804 406 L CB 1.144 43.237 42.059 0.058 0.000 1.203 406 L HN 0.297 nan 8.230 nan 0.000 0.440 407 P HA 0.088 nan 4.420 nan 0.000 0.265 407 P C 0.427 177.728 177.300 0.002 0.000 1.193 407 P CA 0.244 63.376 63.100 0.053 0.000 0.765 407 P CB 0.648 32.414 31.700 0.110 0.000 0.823 408 G N 2.960 111.726 108.800 -0.056 0.000 2.470 408 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 408 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 408 G C 1.641 176.505 174.900 -0.059 0.000 1.121 408 G CA 0.730 45.790 45.100 -0.067 0.000 0.766 408 G HN 0.635 nan 8.290 nan 0.000 0.553 409 G N 0.197 108.963 108.800 -0.057 0.000 2.509 409 G HA2 0.038 3.998 3.960 0.000 0.000 0.218 409 G HA3 0.038 3.998 3.960 0.000 0.000 0.218 409 G C 1.222 176.034 174.900 -0.147 0.000 1.124 409 G CA 1.329 46.373 45.100 -0.093 0.000 0.776 409 G HN 0.929 nan 8.290 nan 0.000 0.547 410 V N -3.150 116.716 119.914 -0.081 0.000 2.854 410 V HA 0.730 4.850 4.120 0.000 0.000 0.366 410 V C 1.760 177.825 176.094 -0.049 0.000 1.322 410 V CA -0.029 62.203 62.300 -0.114 0.000 1.243 410 V CB -0.015 31.850 31.823 0.071 0.000 1.337 410 V HN 0.209 nan 8.190 nan 0.000 0.585 411 A N 0.644 123.430 122.820 -0.056 0.000 1.997 411 A HA -0.129 4.191 4.320 0.000 0.000 0.221 411 A C 2.114 179.693 177.584 -0.008 0.000 1.172 411 A CA 2.542 54.566 52.037 -0.023 0.000 0.645 411 A CB -0.550 18.433 19.000 -0.028 0.000 0.813 411 A HN 0.652 nan 8.150 nan 0.000 0.454 412 V N 0.219 120.119 119.914 -0.024 0.000 2.407 412 V HA -0.262 3.858 4.120 0.000 0.000 0.248 412 V C 2.384 178.506 176.094 0.045 0.000 1.055 412 V CA 1.883 64.189 62.300 0.010 0.000 1.049 412 V CB -0.759 31.066 31.823 0.003 0.000 0.662 412 V HN 0.634 nan 8.190 nan 0.000 0.455 413 L N -0.458 120.799 121.223 0.057 0.000 2.353 413 L HA -0.117 4.223 4.340 0.000 0.000 0.220 413 L C 2.524 179.414 176.870 0.034 0.000 1.133 413 L CA 0.726 55.603 54.840 0.062 0.000 0.798 413 L CB -0.880 41.211 42.059 0.053 0.000 0.922 413 L HN 0.283 nan 8.230 nan 0.000 0.445 414 S N 0.903 116.623 115.700 0.033 0.000 2.404 414 S HA -0.251 4.219 4.470 0.000 0.000 0.230 414 S C 2.110 176.737 174.600 0.045 0.000 1.046 414 S CA 1.882 60.105 58.200 0.040 0.000 1.135 414 S CB -0.821 62.406 63.200 0.045 0.000 1.056 414 S HN 0.633 nan 8.310 nan 0.000 0.426 415 G N 1.378 110.204 108.800 0.043 0.000 2.514 415 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 415 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 415 G C 1.412 176.336 174.900 0.041 0.000 1.198 415 G CA 1.660 46.785 45.100 0.042 0.000 0.780 415 G HN 0.453 nan 8.290 nan 0.000 0.565 416 K N 0.083 120.506 120.400 0.038 0.000 2.097 416 K HA -0.003 4.317 4.320 0.000 0.000 0.206 416 K C 2.341 178.959 176.600 0.030 0.000 1.049 416 K CA 1.064 57.370 56.287 0.033 0.000 0.933 416 K CB -0.625 31.894 32.500 0.033 0.000 0.717 416 K HN 0.276 nan 8.250 nan 0.000 0.442 417 L N 0.996 122.234 121.223 0.025 0.000 2.056 417 L HA -0.115 4.225 4.340 0.000 0.000 0.207 417 L C 2.340 179.241 176.870 0.052 0.000 1.078 417 L CA 1.793 56.643 54.840 0.017 0.000 0.749 417 L CB -0.732 41.321 42.059 -0.009 0.000 0.901 417 L HN 0.418 nan 8.230 nan 0.000 0.433 418 Q N 0.118 119.959 119.800 0.067 0.000 1.967 418 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 418 Q C 0.526 176.578 176.000 0.086 0.000 0.985 418 Q CA 1.582 57.443 55.803 0.096 0.000 0.839 418 Q CB -0.291 28.497 28.738 0.084 0.000 0.906 418 Q HN 0.749 nan 8.270 nan 0.000 0.423 419 E N -0.483 119.753 120.200 0.060 0.000 2.383 419 E HA 0.135 4.485 4.350 0.000 0.000 0.264 419 E C 0.258 176.890 176.600 0.053 0.000 1.050 419 E CA 0.199 56.629 56.400 0.050 0.000 0.896 419 E CB 1.323 31.045 29.700 0.037 0.000 0.982 419 E HN 0.295 nan 8.360 nan 0.000 0.424 420 L N 2.213 123.467 121.223 0.052 0.000 2.051 420 L HA -0.299 4.041 4.340 0.000 0.000 0.491 420 L C 1.497 178.410 176.870 0.073 0.000 0.713 420 L CA 2.476 57.346 54.840 0.050 0.000 3.279 420 L CB -1.775 40.307 42.059 0.038 0.000 0.624 420 L HN 0.822 nan 8.230 nan 0.000 0.785 421 S N -0.654 115.111 115.700 0.108 0.000 2.483 421 S HA 0.523 4.993 4.470 0.000 0.000 0.221 421 S C 1.554 176.323 174.600 0.281 0.000 1.030 421 S CA 1.127 59.438 58.200 0.185 0.000 0.925 421 S CB 0.812 64.115 63.200 0.171 0.000 0.795 421 S HN 1.991 nan 8.310 nan 0.000 0.511 422 G N 0.163 109.076 108.800 0.188 0.000 2.148 422 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 422 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 422 G C -0.323 174.618 174.900 0.069 0.000 0.981 422 G CA 0.233 45.395 45.100 0.104 0.000 0.670 422 G HN 0.486 nan 8.290 nan 0.000 0.528 423 W N 0.308 121.613 121.300 0.007 0.000 2.578 423 W HA 0.638 5.298 4.660 0.000 0.000 0.346 423 W C 0.456 176.992 176.519 0.028 0.000 1.075 423 W CA -1.015 56.341 57.345 0.017 0.000 1.233 423 W CB 0.967 30.439 29.460 0.020 0.000 1.358 423 W HN 0.183 nan 8.180 nan 0.000 0.574 424 E N 2.846 123.192 120.200 0.242 0.000 2.194 424 E HA 0.189 4.539 4.350 0.000 0.000 0.284 424 E C -0.712 176.016 176.600 0.214 0.000 1.035 424 E CA -0.365 56.136 56.400 0.168 0.000 0.836 424 E CB 0.403 30.165 29.700 0.104 0.000 1.070 424 E HN 0.163 nan 8.360 nan 0.000 0.401 425 I N 6.531 127.201 120.570 0.165 0.000 2.315 425 I HA 0.228 4.398 4.170 0.000 0.000 0.291 425 I C -0.056 176.142 176.117 0.134 0.000 1.006 425 I CA -0.574 60.813 61.300 0.146 0.000 1.265 425 I CB 0.520 38.584 38.000 0.108 0.000 1.387 425 I HN 0.530 nan 8.210 nan 0.000 0.475 426 L N 6.328 127.647 121.223 0.161 0.000 2.317 426 L HA 0.550 4.890 4.340 0.000 0.000 0.281 426 L C -0.133 176.838 176.870 0.168 0.000 1.024 426 L CA -1.038 53.929 54.840 0.211 0.000 0.810 426 L CB 1.914 44.170 42.059 0.328 0.000 1.240 426 L HN 0.170 nan 8.230 nan 0.000 0.427 427 V N 2.267 122.264 119.914 0.139 0.000 2.385 427 V HA 0.399 4.519 4.120 0.000 0.000 0.269 427 V C 0.908 176.924 176.094 -0.129 0.000 1.043 427 V CA -0.285 62.031 62.300 0.028 0.000 0.906 427 V CB 0.892 32.735 31.823 0.032 0.000 0.995 427 V HN 0.924 nan 8.190 nan 0.000 0.467 428 G N 6.320 114.924 108.800 -0.327 0.000 2.525 428 G HA2 0.526 4.486 3.960 0.000 0.000 0.287 428 G HA3 0.526 4.486 3.960 0.000 0.000 0.287 428 G C -2.459 172.171 174.900 -0.449 0.000 1.350 428 G CA -1.152 43.458 45.100 -0.817 0.000 1.039 428 G HN 0.578 nan 8.290 nan 0.000 0.513 429 P HA 0.129 nan 4.420 nan 0.000 0.271 429 P C 0.282 177.507 177.300 -0.125 0.000 1.233 429 P CA -0.207 62.788 63.100 -0.175 0.000 0.789 429 P CB 1.197 32.829 31.700 -0.113 0.000 0.951 430 R N -0.256 120.197 120.500 -0.079 0.000 2.148 430 R HA 0.028 4.368 4.340 0.000 0.000 0.223 430 R C 0.510 176.771 176.300 -0.065 0.000 1.088 430 R CA 0.915 56.975 56.100 -0.067 0.000 0.985 430 R CB 0.036 30.303 30.300 -0.054 0.000 0.880 430 R HN 0.534 nan 8.270 nan 0.000 0.451 431 E N 0.229 120.390 120.200 -0.064 0.000 2.183 431 E HA 0.081 4.431 4.350 0.000 0.000 0.271 431 E C 0.495 177.047 176.600 -0.081 0.000 0.919 431 E CA -0.165 56.197 56.400 -0.064 0.000 0.781 431 E CB 1.908 31.579 29.700 -0.048 0.000 1.140 431 E HN 0.018 nan 8.360 nan 0.000 0.402 432 S N 1.190 116.831 115.700 -0.098 0.000 2.440 432 S HA -0.219 4.251 4.470 0.000 0.000 0.238 432 S C 1.751 176.284 174.600 -0.112 0.000 1.010 432 S CA 1.481 59.601 58.200 -0.134 0.000 0.972 432 S CB -0.262 62.834 63.200 -0.172 0.000 0.774 432 S HN 0.488 nan 8.310 nan 0.000 0.501 433 S N 1.595 117.249 115.700 -0.077 0.000 2.419 433 S HA 0.052 4.522 4.470 0.000 0.000 0.233 433 S C 1.791 176.373 174.600 -0.029 0.000 1.016 433 S CA 0.824 58.992 58.200 -0.052 0.000 0.974 433 S CB -1.147 62.030 63.200 -0.037 0.000 0.786 433 S HN 0.674 nan 8.310 nan 0.000 0.492 434 G N 0.439 109.225 108.800 -0.024 0.000 3.088 434 G HA2 0.308 4.268 3.960 0.000 0.000 0.212 434 G HA3 0.308 4.268 3.960 0.000 0.000 0.212 434 G C 1.059 175.994 174.900 0.059 0.000 1.173 434 G CA -0.096 45.014 45.100 0.016 0.000 0.779 434 G HN 0.546 nan 8.290 nan 0.000 0.540 435 I N 0.325 120.908 120.570 0.021 0.000 2.226 435 I HA -0.221 3.949 4.170 0.000 0.000 0.245 435 I C 2.634 178.859 176.117 0.181 0.000 1.100 435 I CA 1.008 62.362 61.300 0.090 0.000 1.374 435 I CB -0.146 37.805 38.000 -0.082 0.000 1.057 435 I HN 0.309 nan 8.210 nan 0.000 0.413 436 N N 0.052 118.810 118.700 0.097 0.000 2.069 436 N HA -0.251 4.489 4.740 0.000 0.000 0.191 436 N C 2.034 177.615 175.510 0.117 0.000 1.031 436 N CA 1.664 54.773 53.050 0.098 0.000 0.852 436 N CB 0.052 38.570 38.487 0.051 0.000 1.018 436 N HN 0.199 nan 8.380 nan 0.000 0.423 437 S N -0.575 115.194 115.700 0.116 0.000 2.406 437 S HA -0.108 4.362 4.470 0.000 0.000 0.228 437 S C 1.675 176.374 174.600 0.164 0.000 1.020 437 S CA 0.432 58.698 58.200 0.111 0.000 0.965 437 S CB -0.511 62.743 63.200 0.091 0.000 0.798 437 S HN 0.448 nan 8.310 nan 0.000 0.488 438 F N 1.917 121.898 119.950 0.052 0.000 2.146 438 F HA 0.081 4.608 4.527 0.000 0.000 0.298 438 F C 1.833 177.674 175.800 0.069 0.000 1.096 438 F CA 1.157 59.195 58.000 0.064 0.000 1.275 438 F CB -0.213 38.842 39.000 0.092 0.000 1.008 438 F HN 0.194 nan 8.300 nan 0.000 0.480 439 I N 1.260 121.965 120.570 0.226 0.000 2.315 439 I HA -0.216 3.954 4.170 0.000 0.000 0.248 439 I C 2.683 178.797 176.117 -0.005 0.000 1.117 439 I CA 1.588 62.941 61.300 0.089 0.000 1.404 439 I CB -1.929 36.190 38.000 0.198 0.000 1.071 439 I HN 0.214 nan 8.210 nan 0.000 0.419 440 K N 0.949 121.365 120.400 0.026 0.000 1.991 440 K HA -0.160 4.160 4.320 0.000 0.000 0.212 440 K C 1.721 178.296 176.600 -0.043 0.000 1.049 440 K CA 1.760 58.047 56.287 0.001 0.000 0.932 440 K CB -1.559 30.953 32.500 0.021 0.000 0.717 440 K HN 0.530 nan 8.250 nan 0.000 0.441 441 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 441 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 441 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 441 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 441 Q HN 0.000 nan 8.270 nan 0.000 0.481