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 1jh8_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLHALLRDIP APDAEAMART QQHIDGLLKP PGSLGRLETL AVQLAGMPGL DATA SEQUENCE NGTPQVGEKA VLVMCADHGV WDEGVAVSPK IVTAIQAANM TRGTTGVCVL DATA SEQUENCE AAQAGAKVHV IDVGIDAEPI PGVVNMRVAR GCGNIAVGPA MSRLQAEALL DATA SEQUENCE LEVSRYTCDL AQRGVTLFGV GELGMANTTP AAAMVSVFTG SDAKEVVGIG DATA SEQUENCE ANLPPSRIDN KVDVVRRAIA INQPNPRDGI DVLSKVGGFD LVGMTGVMLG DATA SEQUENCE AARCGLPVLL DGFLSYSAAL AACQIAPAVR PYLIPSHFSA EKGARIALAH DATA SEQUENCE LSMEPYLHMA MRLGEGSGAA LAMPIVEAAC AMFHNMGELA ASNIVLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.695 174.700 -0.009 0.000 1.109 3 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 L N 0.726 121.944 121.223 -0.007 0.000 2.093 4 L HA 0.356 4.697 4.340 0.001 0.000 0.208 4 L C 2.989 179.855 176.870 -0.007 0.000 1.085 4 L CA 3.298 58.134 54.840 -0.008 0.000 0.755 4 L CB -2.426 39.630 42.059 -0.005 0.000 0.904 4 L HN 1.667 nan 8.230 nan 0.000 0.435 5 H N -1.449 117.618 119.070 -0.003 0.000 2.387 5 H HA 0.129 4.686 4.556 0.001 0.000 0.299 5 H C 2.680 178.005 175.328 -0.004 0.000 1.099 5 H CA 2.816 58.863 56.048 -0.002 0.000 1.315 5 H CB -0.740 29.022 29.762 0.000 0.000 1.380 5 H HN 0.933 nan 8.280 nan 0.000 0.513 6 A N 0.727 123.543 122.820 -0.007 0.000 1.851 6 A HA 0.055 4.375 4.320 0.001 0.000 0.216 6 A C 2.660 180.236 177.584 -0.013 0.000 1.195 6 A CA 2.059 54.090 52.037 -0.009 0.000 0.622 6 A CB -0.958 18.037 19.000 -0.010 0.000 0.831 6 A HN 0.867 nan 8.150 nan 0.000 0.444 7 L N 0.003 121.216 121.223 -0.017 0.000 2.010 7 L HA -0.228 4.112 4.340 0.001 0.000 0.219 7 L C 2.257 179.112 176.870 -0.026 0.000 1.077 7 L CA 2.371 57.196 54.840 -0.026 0.000 0.773 7 L CB -0.743 41.298 42.059 -0.028 0.000 0.892 7 L HN 0.403 nan 8.230 nan 0.000 0.436 8 L N -0.590 120.622 121.223 -0.017 0.000 2.083 8 L HA -0.164 4.177 4.340 0.001 0.000 0.209 8 L C 2.872 179.738 176.870 -0.006 0.000 1.083 8 L CA 1.695 56.528 54.840 -0.012 0.000 0.752 8 L CB -0.736 41.320 42.059 -0.006 0.000 0.899 8 L HN 0.410 nan 8.230 nan 0.000 0.433 9 R N 0.366 120.863 120.500 -0.005 0.000 2.115 9 R HA -0.143 4.197 4.340 0.001 0.000 0.230 9 R C 0.848 177.147 176.300 -0.001 0.000 1.111 9 R CA 1.593 57.693 56.100 -0.001 0.000 0.976 9 R CB -0.118 30.182 30.300 -0.001 0.000 0.870 9 R HN 0.315 nan 8.270 nan 0.000 0.445 10 D N 0.736 121.131 120.400 -0.008 0.000 2.319 10 D HA 0.083 4.723 4.640 0.001 0.000 0.230 10 D C 0.203 176.495 176.300 -0.015 0.000 1.094 10 D CA 0.228 54.221 54.000 -0.010 0.000 0.856 10 D CB 0.038 40.828 40.800 -0.016 0.000 0.915 10 D HN 0.284 nan 8.370 nan 0.000 0.517 11 I N 3.113 123.675 120.570 -0.012 0.000 2.533 11 I HA 0.047 4.218 4.170 0.001 0.000 0.284 11 I C -1.828 174.312 176.117 0.037 0.000 1.109 11 I CA -1.439 59.852 61.300 -0.016 0.000 1.412 11 I CB 0.473 38.470 38.000 -0.005 0.000 1.396 11 I HN -0.245 nan 8.210 nan 0.000 0.543 12 P HA 0.244 nan 4.420 nan 0.000 0.278 12 P C -0.650 176.764 177.300 0.190 0.000 1.238 12 P CA -0.469 62.694 63.100 0.105 0.000 0.794 12 P CB 0.900 32.661 31.700 0.102 0.000 0.955 13 A N 4.059 126.948 122.820 0.115 0.000 2.313 13 A HA 0.568 4.888 4.320 0.001 0.000 0.261 13 A C -2.081 175.545 177.584 0.071 0.000 1.090 13 A CA -1.234 50.852 52.037 0.083 0.000 0.807 13 A CB -1.235 17.787 19.000 0.038 0.000 1.055 13 A HN 0.434 nan 8.150 nan 0.000 0.492 14 P HA 0.148 nan 4.420 nan 0.000 0.274 14 P C -0.941 176.352 177.300 -0.010 0.000 1.231 14 P CA -0.217 62.855 63.100 -0.045 0.000 0.790 14 P CB 0.449 32.070 31.700 -0.131 0.000 0.951 15 D N 1.519 121.917 120.400 -0.003 0.000 2.402 15 D HA 0.212 4.853 4.640 0.001 0.000 0.235 15 D C 1.190 177.487 176.300 -0.005 0.000 1.226 15 D CA -0.234 53.768 54.000 0.004 0.000 0.918 15 D CB 0.410 41.217 40.800 0.012 0.000 1.043 15 D HN 0.269 nan 8.370 nan 0.000 0.506 16 A N 4.291 127.109 122.820 -0.004 0.000 1.972 16 A HA -0.177 4.144 4.320 0.001 0.000 0.219 16 A C 1.936 179.522 177.584 0.003 0.000 1.169 16 A CA 0.977 53.011 52.037 -0.004 0.000 0.635 16 A CB -0.257 18.741 19.000 -0.003 0.000 0.810 16 A HN 0.603 nan 8.150 nan 0.000 0.446 17 E N 0.403 120.607 120.200 0.007 0.000 2.047 17 E HA -0.141 4.209 4.350 0.001 0.000 0.191 17 E C 2.258 178.868 176.600 0.016 0.000 0.987 17 E CA 1.278 57.686 56.400 0.012 0.000 0.799 17 E CB -0.349 29.358 29.700 0.013 0.000 0.752 17 E HN 0.466 nan 8.360 nan 0.000 0.449 18 A N 1.043 123.870 122.820 0.011 0.000 1.908 18 A HA -0.182 4.138 4.320 0.001 0.000 0.218 18 A C 2.379 179.968 177.584 0.009 0.000 1.181 18 A CA 1.973 54.015 52.037 0.009 0.000 0.627 18 A CB -0.580 18.417 19.000 -0.005 0.000 0.818 18 A HN 0.299 nan 8.150 nan 0.000 0.445 19 M N -0.605 118.995 119.600 0.001 0.000 2.117 19 M HA -0.140 4.340 4.480 0.001 0.000 0.262 19 M C 2.523 178.840 176.300 0.028 0.000 1.065 19 M CA 1.417 56.718 55.300 0.002 0.000 1.114 19 M CB -0.415 32.178 32.600 -0.010 0.000 1.361 19 M HN 0.484 nan 8.290 nan 0.000 0.408 20 A N 0.398 123.234 122.820 0.028 0.000 1.902 20 A HA -0.145 4.175 4.320 0.001 0.000 0.217 20 A C 2.174 179.793 177.584 0.059 0.000 1.181 20 A CA 1.494 53.553 52.037 0.037 0.000 0.623 20 A CB -0.605 18.411 19.000 0.027 0.000 0.818 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 R N -1.204 119.335 120.500 0.064 0.000 2.081 21 R HA -0.103 4.238 4.340 0.001 0.000 0.235 21 R C 2.312 178.710 176.300 0.162 0.000 1.131 21 R CA 1.805 57.959 56.100 0.090 0.000 0.960 21 R CB -0.669 29.675 30.300 0.074 0.000 0.856 21 R HN 0.517 nan 8.270 nan 0.000 0.436 22 T N 0.512 115.170 114.554 0.173 0.000 2.746 22 T HA -0.195 4.156 4.350 0.001 0.000 0.267 22 T C 1.694 176.575 174.700 0.302 0.000 1.039 22 T CA 1.524 63.821 62.100 0.328 0.000 1.142 22 T CB -0.117 68.824 68.868 0.121 0.000 0.866 22 T HN 0.190 nan 8.240 nan 0.000 0.444 23 Q N 1.176 121.071 119.800 0.157 0.000 2.061 23 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 23 Q C 2.532 178.588 176.000 0.092 0.000 0.984 23 Q CA 2.685 58.554 55.803 0.110 0.000 0.846 23 Q CB -0.797 27.979 28.738 0.063 0.000 0.902 23 Q HN 0.641 nan 8.270 nan 0.000 0.421 24 Q N 0.097 119.952 119.800 0.092 0.000 2.061 24 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 24 Q C 2.073 178.106 176.000 0.055 0.000 0.984 24 Q CA 1.924 57.765 55.803 0.063 0.000 0.846 24 Q CB -1.474 27.301 28.738 0.063 0.000 0.902 24 Q HN 0.818 nan 8.270 nan 0.000 0.421 25 H N -0.359 118.706 119.070 -0.009 0.000 2.352 25 H HA -0.033 4.523 4.556 0.001 0.000 0.299 25 H C 2.150 177.388 175.328 -0.150 0.000 1.097 25 H CA 1.664 57.643 56.048 -0.115 0.000 1.311 25 H CB 0.027 29.654 29.762 -0.225 0.000 1.377 25 H HN 0.530 nan 8.280 nan 0.000 0.504 26 I N 0.845 121.367 120.570 -0.080 0.000 2.252 26 I HA -0.244 3.926 4.170 0.001 0.000 0.245 26 I C 2.010 178.054 176.117 -0.121 0.000 1.102 26 I CA 1.213 62.452 61.300 -0.102 0.000 1.385 26 I CB -0.215 37.833 38.000 0.079 0.000 1.064 26 I HN 0.184 nan 8.210 nan 0.000 0.414 27 D N 0.825 121.184 120.400 -0.068 0.000 2.218 27 D HA -0.125 4.516 4.640 0.001 0.000 0.204 27 D C 2.066 178.309 176.300 -0.095 0.000 0.976 27 D CA 1.401 55.365 54.000 -0.060 0.000 0.853 27 D CB -0.363 40.421 40.800 -0.026 0.000 0.939 27 D HN 0.409 nan 8.370 nan 0.000 0.481 28 G N -0.232 108.479 108.800 -0.148 0.000 2.920 28 G HA2 0.058 4.019 3.960 0.001 0.000 0.208 28 G HA3 0.058 4.019 3.960 0.001 0.000 0.208 28 G C 0.609 175.390 174.900 -0.198 0.000 1.159 28 G CA -0.206 44.800 45.100 -0.157 0.000 0.784 28 G HN 0.047 nan 8.290 nan 0.000 0.535 29 L N 0.180 121.263 121.223 -0.233 0.000 2.466 29 L HA 0.273 4.614 4.340 0.001 0.000 0.257 29 L C 0.772 177.569 176.870 -0.122 0.000 1.189 29 L CA -1.108 53.604 54.840 -0.213 0.000 0.813 29 L CB 0.621 42.544 42.059 -0.227 0.000 1.118 29 L HN -0.092 nan 8.230 nan 0.000 0.471 30 L N 3.152 124.316 121.223 -0.098 0.000 2.752 30 L HA 0.047 4.388 4.340 0.001 0.000 0.251 30 L C 0.289 177.130 176.870 -0.050 0.000 1.436 30 L CA 0.629 55.431 54.840 -0.063 0.000 1.181 30 L CB -2.018 40.010 42.059 -0.053 0.000 1.414 30 L HN 0.731 nan 8.230 nan 0.000 0.448 31 K N 0.597 120.968 120.400 -0.049 0.000 2.685 31 K HA 0.552 4.873 4.320 0.001 0.000 0.290 31 K C -3.134 173.446 176.600 -0.033 0.000 1.018 31 K CA -1.663 54.603 56.287 -0.035 0.000 0.860 31 K CB 0.647 33.127 32.500 -0.034 0.000 1.498 31 K HN -0.273 nan 8.250 nan 0.000 0.390 32 P HA 0.207 nan 4.420 nan 0.000 0.271 32 P C -2.525 174.763 177.300 -0.020 0.000 1.216 32 P CA -1.062 62.026 63.100 -0.019 0.000 0.771 32 P CB -0.237 31.455 31.700 -0.013 0.000 0.864 33 P HA 0.009 nan 4.420 nan 0.000 0.265 33 P C 1.129 178.424 177.300 -0.009 0.000 1.193 33 P CA 1.201 64.290 63.100 -0.017 0.000 0.765 33 P CB 0.069 31.759 31.700 -0.016 0.000 0.823 34 G N 2.710 111.507 108.800 -0.005 0.000 2.189 34 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 34 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 34 G C 1.300 176.202 174.900 0.004 0.000 0.975 34 G CA 0.759 45.861 45.100 0.003 0.000 0.644 34 G HN 0.594 nan 8.290 nan 0.000 0.537 35 S N -0.826 114.873 115.700 -0.001 0.000 2.419 35 S HA 0.080 4.550 4.470 0.001 0.000 0.235 35 S C 1.795 176.397 174.600 0.004 0.000 1.019 35 S CA 1.451 59.651 58.200 -0.001 0.000 0.982 35 S CB -0.070 63.127 63.200 -0.006 0.000 0.789 35 S HN 0.393 nan 8.310 nan 0.000 0.490 36 L N 2.105 123.331 121.223 0.005 0.000 2.627 36 L HA 0.374 4.715 4.340 0.001 0.000 0.232 36 L C 1.833 178.714 176.870 0.018 0.000 1.150 36 L CA 0.253 55.099 54.840 0.009 0.000 0.917 36 L CB -1.330 40.734 42.059 0.007 0.000 1.104 36 L HN 0.522 nan 8.230 nan 0.000 0.445 37 G N 0.715 109.529 108.800 0.022 0.000 2.698 37 G HA2 -0.499 3.461 3.960 0.001 0.000 0.346 37 G HA3 -0.499 3.461 3.960 0.001 0.000 0.346 37 G C 1.480 176.409 174.900 0.049 0.000 1.287 37 G CA 0.942 46.063 45.100 0.035 0.000 0.990 37 G HN 0.324 nan 8.290 nan 0.000 0.545 38 R N -0.685 119.859 120.500 0.074 0.000 2.200 38 R HA 0.050 4.390 4.340 0.001 0.000 0.234 38 R C 2.685 179.021 176.300 0.060 0.000 1.127 38 R CA 1.461 57.631 56.100 0.115 0.000 0.989 38 R CB -0.466 29.973 30.300 0.232 0.000 0.869 38 R HN 0.359 nan 8.270 nan 0.000 0.459 39 L N 0.933 122.163 121.223 0.012 0.000 2.141 39 L HA -0.134 4.207 4.340 0.001 0.000 0.209 39 L C 1.566 178.445 176.870 0.016 0.000 1.094 39 L CA 1.760 56.588 54.840 -0.020 0.000 0.763 39 L CB -0.288 41.761 42.059 -0.017 0.000 0.908 39 L HN 0.212 nan 8.230 nan 0.000 0.437 40 E N -1.664 118.557 120.200 0.034 0.000 2.047 40 E HA -0.175 4.176 4.350 0.001 0.000 0.191 40 E C 1.966 178.596 176.600 0.049 0.000 0.987 40 E CA 1.631 58.061 56.400 0.049 0.000 0.799 40 E CB -0.290 29.436 29.700 0.043 0.000 0.752 40 E HN 0.412 nan 8.360 nan 0.000 0.449 41 T N 2.024 116.607 114.554 0.049 0.000 2.720 41 T HA -0.167 4.183 4.350 0.001 0.000 0.268 41 T C 1.850 176.578 174.700 0.047 0.000 1.037 41 T CA 1.029 63.159 62.100 0.050 0.000 1.144 41 T CB -0.276 68.634 68.868 0.070 0.000 0.864 41 T HN 0.016 nan 8.240 nan 0.000 0.444 42 L N 1.521 122.778 121.223 0.056 0.000 2.017 42 L HA 0.064 4.405 4.340 0.001 0.000 0.208 42 L C 2.622 179.492 176.870 0.000 0.000 1.073 42 L CA 2.025 56.891 54.840 0.043 0.000 0.745 42 L CB -1.250 40.812 42.059 0.005 0.000 0.894 42 L HN 0.224 nan 8.230 nan 0.000 0.432 43 A N -1.100 121.716 122.820 -0.008 0.000 1.908 43 A HA -0.185 4.136 4.320 0.001 0.000 0.218 43 A C 2.291 179.818 177.584 -0.095 0.000 1.181 43 A CA 2.218 54.222 52.037 -0.056 0.000 0.627 43 A CB -1.180 17.827 19.000 0.011 0.000 0.818 43 A HN 0.333 nan 8.150 nan 0.000 0.445 44 V N -0.070 119.826 119.914 -0.030 0.000 2.358 44 V HA -0.300 3.821 4.120 0.001 0.000 0.246 44 V C 2.710 178.775 176.094 -0.049 0.000 1.047 44 V CA 2.251 64.532 62.300 -0.031 0.000 1.035 44 V CB -0.772 31.058 31.823 0.011 0.000 0.658 44 V HN 0.789 nan 8.190 nan 0.000 0.452 45 Q N -0.219 119.561 119.800 -0.034 0.000 2.061 45 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 45 Q C 2.265 178.231 176.000 -0.057 0.000 0.984 45 Q CA 1.973 57.750 55.803 -0.044 0.000 0.846 45 Q CB -0.176 28.552 28.738 -0.016 0.000 0.902 45 Q HN 0.611 nan 8.270 nan 0.000 0.421 46 L N 0.207 121.399 121.223 -0.052 0.000 2.046 46 L HA -0.165 4.176 4.340 0.001 0.000 0.208 46 L C 2.591 179.416 176.870 -0.075 0.000 1.077 46 L CA 1.021 55.831 54.840 -0.050 0.000 0.747 46 L CB -0.642 41.380 42.059 -0.062 0.000 0.896 46 L HN 0.296 nan 8.230 nan 0.000 0.432 47 A N 0.214 122.955 122.820 -0.130 0.000 2.076 47 A HA -0.125 4.196 4.320 0.001 0.000 0.220 47 A C 2.274 179.817 177.584 -0.068 0.000 1.160 47 A CA 1.622 53.576 52.037 -0.139 0.000 0.653 47 A CB -1.008 17.870 19.000 -0.203 0.000 0.801 47 A HN 0.475 nan 8.150 nan 0.000 0.455 48 G N -1.308 107.457 108.800 -0.058 0.000 2.712 48 G HA2 0.214 4.175 3.960 0.001 0.000 0.212 48 G HA3 0.214 4.175 3.960 0.001 0.000 0.212 48 G C 0.662 175.552 174.900 -0.017 0.000 1.142 48 G CA -0.163 44.910 45.100 -0.044 0.000 0.789 48 G HN 0.478 nan 8.290 nan 0.000 0.535 49 M N 1.254 120.863 119.600 0.015 0.000 2.156 49 M HA 0.196 4.677 4.480 0.001 0.000 0.345 49 M C -1.626 174.752 176.300 0.130 0.000 1.398 49 M CA -1.637 53.746 55.300 0.139 0.000 1.148 49 M CB 1.800 34.514 32.600 0.190 0.000 1.663 49 M HN -0.149 nan 8.290 nan 0.000 0.464 50 P HA -0.148 nan 4.420 nan 0.000 0.217 50 P C 1.316 178.654 177.300 0.064 0.000 1.148 50 P CA 1.270 64.424 63.100 0.090 0.000 0.828 50 P CB 0.047 31.800 31.700 0.088 0.000 0.783 51 G N -1.054 107.790 108.800 0.074 0.000 2.679 51 G HA2 -0.114 3.847 3.960 0.001 0.000 0.212 51 G HA3 -0.114 3.847 3.960 0.001 0.000 0.212 51 G C 1.140 176.061 174.900 0.035 0.000 1.137 51 G CA 0.121 45.248 45.100 0.045 0.000 0.787 51 G HN 0.270 nan 8.290 nan 0.000 0.534 52 L N -0.156 121.090 121.223 0.039 0.000 2.607 52 L HA 0.159 4.500 4.340 0.001 0.000 0.228 52 L C 0.348 177.222 176.870 0.007 0.000 1.123 52 L CA -0.265 54.586 54.840 0.017 0.000 0.890 52 L CB -0.192 41.875 42.059 0.013 0.000 1.103 52 L HN 0.101 nan 8.230 nan 0.000 0.468 53 N N 0.690 119.398 118.700 0.012 0.000 2.758 53 N HA -0.189 4.552 4.740 0.001 0.000 0.248 53 N C 1.020 176.534 175.510 0.007 0.000 1.076 53 N CA 0.959 54.015 53.050 0.009 0.000 0.696 53 N CB -1.875 36.615 38.487 0.006 0.000 0.979 53 N HN 0.533 nan 8.380 nan 0.000 0.550 54 G N -1.997 106.803 108.800 -0.000 0.000 2.187 54 G HA2 -0.303 3.658 3.960 0.001 0.000 0.261 54 G HA3 -0.303 3.658 3.960 0.001 0.000 0.261 54 G C 0.139 175.015 174.900 -0.041 0.000 1.000 54 G CA 1.270 46.364 45.100 -0.011 0.000 0.718 54 G HN 0.995 nan 8.290 nan 0.000 0.519 55 T N -0.297 114.219 114.554 -0.065 0.000 2.853 55 T HA 0.626 4.976 4.350 0.001 0.000 0.311 55 T C -3.095 171.494 174.700 -0.185 0.000 1.307 55 T CA -1.000 61.007 62.100 -0.155 0.000 1.019 55 T CB 2.451 71.342 68.868 0.038 0.000 1.264 55 T HN -0.054 nan 8.240 nan 0.000 0.497 56 P HA 0.295 nan 4.420 nan 0.000 0.276 56 P C -1.305 176.011 177.300 0.027 0.000 1.264 56 P CA -0.018 62.946 63.100 -0.226 0.000 0.769 56 P CB 0.017 31.492 31.700 -0.374 0.000 0.840 57 Q N 1.351 121.160 119.800 0.015 0.000 2.418 57 Q HA 0.740 5.081 4.340 0.001 0.000 0.282 57 Q C -1.646 174.350 176.000 -0.006 0.000 1.044 57 Q CA -1.268 54.550 55.803 0.024 0.000 0.813 57 Q CB 1.769 30.505 28.738 -0.003 0.000 1.428 57 Q HN 0.040 nan 8.270 nan 0.000 0.402 58 V N 1.351 121.255 119.914 -0.016 0.000 2.482 58 V HA 0.613 4.734 4.120 0.001 0.000 0.295 58 V C 0.116 176.183 176.094 -0.044 0.000 1.026 58 V CA -0.039 62.243 62.300 -0.031 0.000 0.856 58 V CB 1.159 32.969 31.823 -0.021 0.000 1.001 58 V HN 1.001 nan 8.190 nan 0.000 0.424 59 G N 3.391 112.154 108.800 -0.062 0.000 3.380 59 G HA2 0.315 4.276 3.960 0.001 0.000 0.188 59 G HA3 0.315 4.276 3.960 0.001 0.000 0.188 59 G C -0.044 174.814 174.900 -0.070 0.000 1.892 59 G CA -0.144 44.918 45.100 -0.063 0.000 0.912 59 G HN 0.545 nan 8.290 nan 0.000 0.609 60 E N 0.712 120.860 120.200 -0.087 0.000 2.349 60 E HA 0.430 4.780 4.350 0.001 0.000 0.265 60 E C -0.678 175.841 176.600 -0.135 0.000 1.064 60 E CA 0.062 56.411 56.400 -0.086 0.000 0.886 60 E CB 1.608 31.265 29.700 -0.070 0.000 1.036 60 E HN 0.237 nan 8.360 nan 0.000 0.413 61 K N 0.319 120.659 120.400 -0.100 0.000 2.324 61 K HA 0.717 5.037 4.320 0.001 0.000 0.253 61 K C -1.036 175.531 176.600 -0.056 0.000 0.932 61 K CA -0.682 55.537 56.287 -0.113 0.000 0.799 61 K CB 2.248 34.717 32.500 -0.052 0.000 1.154 61 K HN 0.503 nan 8.250 nan 0.000 0.425 62 A N 1.797 124.577 122.820 -0.068 0.000 2.449 62 A HA 0.635 4.955 4.320 0.001 0.000 0.302 62 A C -1.233 176.451 177.584 0.167 0.000 1.048 62 A CA -0.722 51.372 52.037 0.096 0.000 0.708 62 A CB 1.368 20.433 19.000 0.109 0.000 1.274 62 A HN 0.385 nan 8.150 nan 0.000 0.410 63 V N 2.705 122.746 119.914 0.212 0.000 2.384 63 V HA 0.392 4.513 4.120 0.001 0.000 0.287 63 V C -0.882 175.356 176.094 0.240 0.000 1.020 63 V CA -0.428 61.990 62.300 0.196 0.000 0.850 63 V CB 1.077 32.983 31.823 0.139 0.000 0.987 63 V HN 0.689 nan 8.190 nan 0.000 0.436 64 L N 6.170 127.525 121.223 0.219 0.000 2.257 64 L HA 0.475 4.815 4.340 0.001 0.000 0.290 64 L C -0.066 176.885 176.870 0.135 0.000 1.044 64 L CA 0.102 55.063 54.840 0.201 0.000 0.810 64 L CB 1.616 43.775 42.059 0.167 0.000 1.193 64 L HN 0.433 nan 8.230 nan 0.000 0.425 65 V N 4.739 124.725 119.914 0.121 0.000 2.350 65 V HA 0.427 4.548 4.120 0.001 0.000 0.276 65 V C 0.215 176.342 176.094 0.056 0.000 1.028 65 V CA -0.690 61.659 62.300 0.081 0.000 0.860 65 V CB 1.275 33.142 31.823 0.074 0.000 0.990 65 V HN 0.562 nan 8.190 nan 0.000 0.453 66 M N 4.541 124.171 119.600 0.049 0.000 2.084 66 M HA 0.381 4.862 4.480 0.001 0.000 0.351 66 M C -0.515 175.813 176.300 0.047 0.000 1.240 66 M CA -0.015 55.307 55.300 0.036 0.000 1.083 66 M CB 0.559 33.183 32.600 0.040 0.000 1.593 66 M HN 0.556 nan 8.290 nan 0.000 0.463 67 C N 2.941 122.261 119.300 0.033 0.000 2.417 67 C HA 1.015 5.475 4.460 0.001 0.000 0.324 67 C C 0.280 175.292 174.990 0.036 0.000 1.240 67 C CA -0.638 58.403 59.018 0.039 0.000 1.632 67 C CB 0.968 28.721 27.740 0.021 0.000 2.241 67 C HN 0.992 nan 8.230 nan 0.000 0.499 68 A N 2.298 125.141 122.820 0.037 0.000 2.583 68 A HA 0.689 5.009 4.320 0.001 0.000 0.292 68 A C -1.858 175.669 177.584 -0.095 0.000 1.045 68 A CA -0.479 51.554 52.037 -0.006 0.000 0.672 68 A CB 0.887 19.902 19.000 0.025 0.000 1.283 68 A HN 0.757 nan 8.150 nan 0.000 0.419 69 D N 0.722 121.035 120.400 -0.144 0.000 2.268 69 D HA 0.523 5.163 4.640 0.001 0.000 0.249 69 D C -0.910 175.149 176.300 -0.400 0.000 1.008 69 D CA 0.051 53.965 54.000 -0.143 0.000 0.939 69 D CB 0.912 41.667 40.800 -0.076 0.000 1.170 69 D HN 0.541 nan 8.370 nan 0.000 0.468 70 H N -0.360 118.711 119.070 0.002 0.000 2.589 70 H HA 0.236 4.792 4.556 0.001 0.000 0.351 70 H C 0.962 176.321 175.328 0.051 0.000 1.074 70 H CA -0.591 55.454 56.048 -0.006 0.000 1.203 70 H CB 2.138 31.917 29.762 0.028 0.000 1.558 70 H HN 0.587 nan 8.280 nan 0.000 0.522 71 G N 1.744 110.604 108.800 0.099 0.000 2.448 71 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 71 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 71 G C 1.471 176.465 174.900 0.158 0.000 1.127 71 G CA 0.602 45.765 45.100 0.106 0.000 0.766 71 G HN 0.466 nan 8.290 nan 0.000 0.552 72 V N -0.155 119.849 119.914 0.150 0.000 2.982 72 V HA -0.093 4.028 4.120 0.001 0.000 0.265 72 V C 2.076 178.252 176.094 0.137 0.000 1.122 72 V CA 1.596 63.960 62.300 0.107 0.000 1.143 72 V CB -0.399 31.456 31.823 0.053 0.000 0.726 72 V HN 0.652 nan 8.190 nan 0.000 0.507 73 W N 0.850 122.171 121.300 0.034 0.000 2.350 73 W HA -0.186 4.474 4.660 0.001 0.000 0.289 73 W C 1.839 178.367 176.519 0.014 0.000 1.215 73 W CA 1.648 59.008 57.345 0.025 0.000 1.236 73 W CB 0.001 29.487 29.460 0.043 0.000 1.130 73 W HN 0.345 nan 8.180 nan 0.000 0.541 74 D N 0.272 120.837 120.400 0.275 0.000 2.350 74 D HA -0.142 4.498 4.640 0.001 0.000 0.216 74 D C 1.477 177.759 176.300 -0.029 0.000 0.968 74 D CA 1.016 55.106 54.000 0.150 0.000 0.894 74 D CB -0.292 40.608 40.800 0.167 0.000 0.909 74 D HN 0.331 nan 8.370 nan 0.000 0.520 75 E N -0.183 119.975 120.200 -0.070 0.000 2.489 75 E HA 0.122 4.473 4.350 0.001 0.000 0.193 75 E C 1.351 177.852 176.600 -0.164 0.000 1.057 75 E CA 0.198 56.544 56.400 -0.090 0.000 0.866 75 E CB 0.211 29.877 29.700 -0.057 0.000 0.916 75 E HN 0.275 nan 8.360 nan 0.000 0.500 76 G N 1.539 110.162 108.800 -0.296 0.000 2.147 76 G HA2 -0.324 3.636 3.960 0.001 0.000 0.244 76 G HA3 -0.324 3.636 3.960 0.001 0.000 0.244 76 G C 1.053 175.781 174.900 -0.286 0.000 1.005 76 G CA 0.556 45.456 45.100 -0.333 0.000 0.713 76 G HN 0.344 nan 8.290 nan 0.000 0.515 77 V N -3.577 116.167 119.914 -0.284 0.000 3.541 77 V HA 0.711 4.832 4.120 0.001 0.000 0.267 77 V C 1.035 177.014 176.094 -0.193 0.000 1.213 77 V CA 1.252 63.438 62.300 -0.190 0.000 1.149 77 V CB 0.064 31.813 31.823 -0.124 0.000 0.822 77 V HN 1.916 nan 8.190 nan 0.000 0.462 78 A N 0.159 122.787 122.820 -0.319 0.000 2.422 78 A HA 0.696 5.016 4.320 0.001 0.000 0.302 78 A C 0.239 177.707 177.584 -0.194 0.000 1.041 78 A CA 0.172 52.091 52.037 -0.197 0.000 0.708 78 A CB 2.078 21.048 19.000 -0.050 0.000 1.257 78 A HN 0.960 nan 8.150 nan 0.000 0.414 79 V N -0.261 119.627 119.914 -0.044 0.000 3.608 79 V HA 0.158 4.279 4.120 0.001 0.000 0.269 79 V C 0.667 176.832 176.094 0.118 0.000 1.245 79 V CA 0.852 63.154 62.300 0.004 0.000 1.138 79 V CB -0.548 31.271 31.823 -0.006 0.000 0.841 79 V HN 0.539 nan 8.190 nan 0.000 0.451 80 S N 2.930 118.745 115.700 0.192 0.000 2.548 80 S HA 0.456 4.926 4.470 0.001 0.000 0.277 80 S C -2.314 172.511 174.600 0.374 0.000 1.315 80 S CA -0.517 57.817 58.200 0.223 0.000 1.050 80 S CB 0.818 64.127 63.200 0.181 0.000 0.918 80 S HN 0.375 nan 8.310 nan 0.000 0.497 81 P HA 0.121 nan 4.420 nan 0.000 0.269 81 P C 0.798 178.075 177.300 -0.037 0.000 1.209 81 P CA -0.304 62.921 63.100 0.209 0.000 0.776 81 P CB 0.533 32.288 31.700 0.092 0.000 0.876 82 K N 1.975 122.071 120.400 -0.507 0.000 2.074 82 K HA -0.184 4.136 4.320 0.001 0.000 0.209 82 K C 1.753 178.160 176.600 -0.322 0.000 1.048 82 K CA 1.851 57.697 56.287 -0.734 0.000 0.926 82 K CB -0.597 31.227 32.500 -1.126 0.000 0.713 82 K HN 0.501 nan 8.250 nan 0.000 0.444 83 I N -1.618 118.819 120.570 -0.221 0.000 2.657 83 I HA -0.196 3.975 4.170 0.001 0.000 0.261 83 I C 1.764 177.839 176.117 -0.071 0.000 1.212 83 I CA 0.898 62.124 61.300 -0.123 0.000 1.453 83 I CB -0.467 37.481 38.000 -0.086 0.000 1.092 83 I HN -0.203 nan 8.210 nan 0.000 0.452 84 V N 1.678 121.562 119.914 -0.050 0.000 2.453 84 V HA -0.300 3.821 4.120 0.001 0.000 0.252 84 V C 2.642 178.732 176.094 -0.007 0.000 1.068 84 V CA 2.635 64.930 62.300 -0.009 0.000 1.070 84 V CB -1.477 30.360 31.823 0.024 0.000 0.664 84 V HN 0.611 nan 8.190 nan 0.000 0.461 85 T N 0.570 115.112 114.554 -0.019 0.000 2.652 85 T HA -0.210 4.140 4.350 0.001 0.000 0.267 85 T C 2.084 176.778 174.700 -0.011 0.000 1.039 85 T CA 1.789 63.886 62.100 -0.004 0.000 1.153 85 T CB -0.479 68.383 68.868 -0.009 0.000 0.863 85 T HN 0.603 nan 8.240 nan 0.000 0.428 86 A N 0.875 123.678 122.820 -0.029 0.000 1.930 86 A HA 0.022 4.342 4.320 0.001 0.000 0.217 86 A C 2.320 179.893 177.584 -0.018 0.000 1.175 86 A CA 1.104 53.125 52.037 -0.027 0.000 0.627 86 A CB -0.760 18.216 19.000 -0.039 0.000 0.815 86 A HN 0.523 nan 8.150 nan 0.000 0.443 87 I N -0.740 119.820 120.570 -0.017 0.000 2.179 87 I HA -0.258 3.912 4.170 0.001 0.000 0.242 87 I C 2.709 178.825 176.117 -0.002 0.000 1.088 87 I CA 1.195 62.490 61.300 -0.009 0.000 1.357 87 I CB -0.340 37.656 38.000 -0.007 0.000 1.051 87 I HN 0.307 nan 8.210 nan 0.000 0.409 88 Q N 0.558 120.360 119.800 0.004 0.000 2.167 88 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 88 Q C 2.423 178.429 176.000 0.009 0.000 0.970 88 Q CA 1.674 57.483 55.803 0.010 0.000 0.855 88 Q CB -0.339 28.410 28.738 0.019 0.000 0.911 88 Q HN 0.572 nan 8.270 nan 0.000 0.438 89 A N 0.948 123.772 122.820 0.006 0.000 1.902 89 A HA -0.104 4.217 4.320 0.001 0.000 0.217 89 A C 2.319 179.903 177.584 0.000 0.000 1.181 89 A CA 1.871 53.911 52.037 0.005 0.000 0.623 89 A CB -0.628 18.372 19.000 -0.000 0.000 0.818 89 A HN 0.366 nan 8.150 nan 0.000 0.443 90 A N 0.217 123.035 122.820 -0.003 0.000 1.902 90 A HA -0.194 4.126 4.320 0.001 0.000 0.217 90 A C 1.906 179.489 177.584 -0.002 0.000 1.181 90 A CA 1.752 53.786 52.037 -0.005 0.000 0.623 90 A CB -0.651 18.345 19.000 -0.007 0.000 0.818 90 A HN 0.529 nan 8.150 nan 0.000 0.443 91 N N -0.162 118.538 118.700 0.001 0.000 2.205 91 N HA -0.134 4.606 4.740 0.001 0.000 0.186 91 N C 1.645 177.157 175.510 0.003 0.000 1.015 91 N CA 1.459 54.510 53.050 0.003 0.000 0.862 91 N CB -0.405 38.085 38.487 0.006 0.000 0.986 91 N HN 0.425 nan 8.380 nan 0.000 0.429 92 M N 0.362 119.965 119.600 0.005 0.000 2.149 92 M HA -0.109 4.372 4.480 0.001 0.000 0.261 92 M C 2.047 178.346 176.300 -0.001 0.000 1.064 92 M CA 1.470 56.773 55.300 0.006 0.000 1.102 92 M CB -1.529 31.078 32.600 0.011 0.000 1.369 92 M HN 0.273 nan 8.290 nan 0.000 0.408 93 T N -1.294 113.258 114.554 -0.005 0.000 3.035 93 T HA -0.071 4.280 4.350 0.001 0.000 0.268 93 T C 1.592 176.286 174.700 -0.010 0.000 1.109 93 T CA 0.638 62.731 62.100 -0.010 0.000 1.119 93 T CB -0.249 68.613 68.868 -0.010 0.000 0.900 93 T HN 0.499 nan 8.240 nan 0.000 0.503 94 R N 0.739 121.235 120.500 -0.006 0.000 2.334 94 R HA 0.392 4.733 4.340 0.001 0.000 0.216 94 R C 1.840 178.138 176.300 -0.003 0.000 0.905 94 R CA 0.355 56.452 56.100 -0.004 0.000 1.064 94 R CB -0.186 30.113 30.300 -0.002 0.000 1.046 94 R HN 0.484 nan 8.270 nan 0.000 0.508 95 G N 1.832 110.630 108.800 -0.003 0.000 2.143 95 G HA2 -0.322 3.638 3.960 0.001 0.000 0.248 95 G HA3 -0.322 3.638 3.960 0.001 0.000 0.248 95 G C 0.801 175.703 174.900 0.003 0.000 0.991 95 G CA 0.892 45.992 45.100 -0.001 0.000 0.689 95 G HN 0.466 nan 8.290 nan 0.000 0.522 96 T N -1.845 112.712 114.554 0.004 0.000 3.060 96 T HA 0.364 4.714 4.350 0.001 0.000 0.249 96 T C 1.409 176.114 174.700 0.009 0.000 1.079 96 T CA 1.223 63.327 62.100 0.006 0.000 1.013 96 T CB 0.271 69.142 68.868 0.005 0.000 0.975 96 T HN 1.268 nan 8.240 nan 0.000 0.518 97 T N -1.118 113.442 114.554 0.010 0.000 2.816 97 T HA 0.543 4.894 4.350 0.001 0.000 0.282 97 T C 1.817 176.525 174.700 0.014 0.000 0.993 97 T CA -0.063 62.045 62.100 0.014 0.000 0.994 97 T CB 0.962 69.840 68.868 0.017 0.000 1.025 97 T HN 0.093 nan 8.240 nan 0.000 0.529 98 G N -0.279 108.530 108.800 0.015 0.000 2.446 98 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 98 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 98 G C 1.534 176.443 174.900 0.014 0.000 1.168 98 G CA 0.892 46.000 45.100 0.012 0.000 0.771 98 G HN 0.733 nan 8.290 nan 0.000 0.551 99 V N 0.263 120.188 119.914 0.020 0.000 2.427 99 V HA -0.173 3.947 4.120 0.001 0.000 0.248 99 V C 2.903 179.012 176.094 0.025 0.000 1.051 99 V CA 2.185 64.500 62.300 0.026 0.000 1.048 99 V CB -0.696 31.149 31.823 0.037 0.000 0.666 99 V HN 0.491 nan 8.190 nan 0.000 0.456 100 C N -0.650 118.663 119.300 0.021 0.000 2.413 100 C HA -0.132 4.328 4.460 0.001 0.000 0.276 100 C C 2.643 177.641 174.990 0.013 0.000 1.236 100 C CA 1.437 60.465 59.018 0.016 0.000 1.735 100 C CB -1.007 26.739 27.740 0.011 0.000 2.031 100 C HN 0.502 nan 8.230 nan 0.000 0.474 101 V N 0.746 120.668 119.914 0.012 0.000 2.358 101 V HA -0.196 3.924 4.120 0.001 0.000 0.246 101 V C 2.289 178.390 176.094 0.012 0.000 1.047 101 V CA 1.800 64.106 62.300 0.010 0.000 1.035 101 V CB -0.569 31.260 31.823 0.009 0.000 0.658 101 V HN 0.553 nan 8.190 nan 0.000 0.452 102 L N -0.155 121.076 121.223 0.013 0.000 2.109 102 L HA -0.079 4.261 4.340 0.001 0.000 0.207 102 L C 2.699 179.581 176.870 0.020 0.000 1.086 102 L CA 1.326 56.174 54.840 0.015 0.000 0.760 102 L CB -0.753 41.312 42.059 0.011 0.000 0.910 102 L HN 0.356 nan 8.230 nan 0.000 0.437 103 A N 0.222 123.057 122.820 0.023 0.000 1.898 103 A HA -0.134 4.187 4.320 0.001 0.000 0.216 103 A C 2.552 180.148 177.584 0.020 0.000 1.181 103 A CA 1.587 53.641 52.037 0.028 0.000 0.620 103 A CB -0.619 18.402 19.000 0.036 0.000 0.819 103 A HN 0.375 nan 8.150 nan 0.000 0.442 104 A N -1.065 121.764 122.820 0.015 0.000 1.908 104 A HA -0.221 4.100 4.320 0.001 0.000 0.218 104 A C 2.128 179.718 177.584 0.010 0.000 1.181 104 A CA 2.122 54.165 52.037 0.010 0.000 0.627 104 A CB -0.518 18.486 19.000 0.007 0.000 0.818 104 A HN 0.499 nan 8.150 nan 0.000 0.445 105 Q N -0.437 119.370 119.800 0.011 0.000 2.170 105 Q HA 0.006 4.347 4.340 0.001 0.000 0.203 105 Q C 1.822 177.829 176.000 0.012 0.000 0.976 105 Q CA 1.770 57.580 55.803 0.011 0.000 0.858 105 Q CB -0.473 28.273 28.738 0.012 0.000 0.907 105 Q HN 0.603 nan 8.270 nan 0.000 0.433 106 A N -1.425 121.404 122.820 0.015 0.000 2.275 106 A HA 0.429 4.750 4.320 0.001 0.000 0.212 106 A C 1.344 178.934 177.584 0.010 0.000 1.201 106 A CA 0.623 52.669 52.037 0.015 0.000 0.843 106 A CB -0.439 18.574 19.000 0.021 0.000 0.873 106 A HN 0.499 nan 8.150 nan 0.000 0.492 107 G N -1.502 107.303 108.800 0.009 0.000 2.176 107 G HA2 0.095 4.055 3.960 0.001 0.000 0.252 107 G HA3 0.095 4.055 3.960 0.001 0.000 0.252 107 G C 0.303 175.206 174.900 0.006 0.000 1.024 107 G CA 0.503 45.606 45.100 0.005 0.000 0.755 107 G HN 1.556 nan 8.290 nan 0.000 0.507 108 A N -1.051 121.777 122.820 0.014 0.000 2.306 108 A HA 1.019 5.340 4.320 0.001 0.000 0.330 108 A C 0.297 177.900 177.584 0.032 0.000 1.146 108 A CA 0.694 52.744 52.037 0.022 0.000 0.827 108 A CB 1.097 20.116 19.000 0.032 0.000 1.178 108 A HN 1.709 nan 8.150 nan 0.000 0.490 109 K N 0.459 120.891 120.400 0.054 0.000 2.138 109 K HA 0.650 4.971 4.320 0.001 0.000 0.263 109 K C -0.730 175.924 176.600 0.091 0.000 0.965 109 K CA -0.534 55.779 56.287 0.043 0.000 0.868 109 K CB 1.252 33.771 32.500 0.032 0.000 1.083 109 K HN 0.872 nan 8.250 nan 0.000 0.443 110 V N 4.070 123.993 119.914 0.016 0.000 2.439 110 V HA 0.305 4.425 4.120 0.001 0.000 0.282 110 V C -0.195 175.875 176.094 -0.039 0.000 1.039 110 V CA -0.757 61.577 62.300 0.057 0.000 0.913 110 V CB 0.911 32.755 31.823 0.034 0.000 0.983 110 V HN 0.897 nan 8.190 nan 0.000 0.460 111 H N 3.439 122.570 119.070 0.101 0.000 2.551 111 H HA 0.421 4.978 4.556 0.001 0.000 0.321 111 H C -0.870 174.503 175.328 0.074 0.000 1.028 111 H CA -0.480 55.639 56.048 0.119 0.000 1.215 111 H CB 2.044 31.937 29.762 0.219 0.000 1.414 111 H HN 0.407 nan 8.280 nan 0.000 0.480 112 V N 6.195 126.171 119.914 0.103 0.000 2.364 112 V HA 0.204 4.325 4.120 0.001 0.000 0.272 112 V C 0.196 176.302 176.094 0.019 0.000 1.036 112 V CA -0.513 61.818 62.300 0.053 0.000 0.880 112 V CB 0.654 32.490 31.823 0.022 0.000 0.991 112 V HN 0.484 nan 8.190 nan 0.000 0.460 113 I N 3.976 124.543 120.570 -0.005 0.000 2.389 113 I HA 0.382 4.552 4.170 0.001 0.000 0.288 113 I C -0.229 175.854 176.117 -0.056 0.000 0.999 113 I CA -0.219 61.038 61.300 -0.072 0.000 1.129 113 I CB 1.750 39.666 38.000 -0.140 0.000 1.288 113 I HN 0.490 nan 8.210 nan 0.000 0.444 114 D N 5.825 126.184 120.400 -0.068 0.000 2.347 114 D HA 0.223 4.863 4.640 0.001 0.000 0.235 114 D C 0.687 176.937 176.300 -0.082 0.000 1.149 114 D CA -0.279 53.688 54.000 -0.056 0.000 0.850 114 D CB 1.459 42.228 40.800 -0.052 0.000 1.061 114 D HN 0.353 nan 8.370 nan 0.000 0.487 115 V N 1.578 121.455 119.914 -0.060 0.000 3.621 115 V HA 0.555 4.675 4.120 0.001 0.000 0.285 115 V C 0.985 176.995 176.094 -0.141 0.000 1.346 115 V CA 0.348 62.589 62.300 -0.100 0.000 1.104 115 V CB 0.173 31.971 31.823 -0.042 0.000 0.913 115 V HN 0.644 nan 8.190 nan 0.000 0.432 116 G N 0.678 109.455 108.800 -0.038 0.000 4.047 116 G HA2 0.181 4.142 3.960 0.001 0.000 0.230 116 G HA3 0.181 4.142 3.960 0.001 0.000 0.230 116 G C -0.489 174.450 174.900 0.065 0.000 3.044 116 G CA -0.616 44.510 45.100 0.043 0.000 0.881 116 G HN 0.310 nan 8.290 nan 0.000 0.377 117 I N 0.834 121.405 120.570 0.002 0.000 2.529 117 I HA 0.169 4.339 4.170 0.001 0.000 0.284 117 I C 0.185 176.289 176.117 -0.021 0.000 1.082 117 I CA -0.262 61.029 61.300 -0.014 0.000 1.406 117 I CB 1.260 39.246 38.000 -0.022 0.000 1.405 117 I HN 0.105 nan 8.210 nan 0.000 0.548 118 D N 6.306 126.683 120.400 -0.037 0.000 2.619 118 D HA 0.535 5.175 4.640 0.001 0.000 0.224 118 D C -0.466 175.801 176.300 -0.055 0.000 1.133 118 D CA 0.154 54.128 54.000 -0.044 0.000 1.017 118 D CB 0.006 40.770 40.800 -0.060 0.000 1.077 118 D HN 0.633 nan 8.370 nan 0.000 0.503 119 A N 1.986 124.781 122.820 -0.042 0.000 2.540 119 A HA 0.425 4.746 4.320 0.001 0.000 0.291 119 A C -0.537 177.027 177.584 -0.034 0.000 1.083 119 A CA -0.872 51.140 52.037 -0.041 0.000 0.650 119 A CB 0.627 19.601 19.000 -0.044 0.000 1.292 119 A HN 0.248 nan 8.150 nan 0.000 0.435 120 E N 0.906 121.088 120.200 -0.031 0.000 2.408 120 E HA 0.361 4.712 4.350 0.001 0.000 0.259 120 E C -2.150 174.433 176.600 -0.028 0.000 1.110 120 E CA -1.303 55.081 56.400 -0.027 0.000 0.929 120 E CB 0.143 29.829 29.700 -0.023 0.000 0.971 120 E HN 0.371 nan 8.360 nan 0.000 0.438 121 P HA -0.000 nan 4.420 nan 0.000 0.266 121 P C -0.702 176.584 177.300 -0.024 0.000 1.195 121 P CA 0.662 63.745 63.100 -0.029 0.000 0.768 121 P CB 0.330 32.013 31.700 -0.029 0.000 0.838 122 I N 4.688 125.244 120.570 -0.024 0.000 2.339 122 I HA 0.270 4.440 4.170 0.001 0.000 0.290 122 I C -2.039 174.068 176.117 -0.017 0.000 0.994 122 I CA -2.609 58.679 61.300 -0.019 0.000 1.191 122 I CB 1.358 39.347 38.000 -0.018 0.000 1.343 122 I HN 0.151 nan 8.210 nan 0.000 0.458 123 P HA 0.155 nan 4.420 nan 0.000 0.268 123 P C 0.858 178.152 177.300 -0.010 0.000 1.204 123 P CA 0.408 63.501 63.100 -0.011 0.000 0.768 123 P CB 0.842 32.536 31.700 -0.010 0.000 0.842 124 G N 0.998 109.793 108.800 -0.008 0.000 2.234 124 G HA2 -0.194 3.767 3.960 0.001 0.000 0.235 124 G HA3 -0.194 3.767 3.960 0.001 0.000 0.235 124 G C -0.067 174.829 174.900 -0.007 0.000 0.997 124 G CA -0.112 44.984 45.100 -0.007 0.000 0.623 124 G HN 0.556 nan 8.290 nan 0.000 0.514 125 V N 1.994 121.901 119.914 -0.011 0.000 2.509 125 V HA 0.536 4.656 4.120 0.001 0.000 0.284 125 V C 1.147 177.227 176.094 -0.023 0.000 1.047 125 V CA -0.683 61.608 62.300 -0.015 0.000 0.952 125 V CB 1.815 33.627 31.823 -0.019 0.000 0.988 125 V HN 0.319 nan 8.190 nan 0.000 0.469 126 V N 4.399 124.295 119.914 -0.031 0.000 2.529 126 V HA 0.055 4.176 4.120 0.001 0.000 0.292 126 V C 0.636 176.673 176.094 -0.095 0.000 1.028 126 V CA -0.092 62.168 62.300 -0.068 0.000 1.074 126 V CB 0.525 32.258 31.823 -0.150 0.000 0.958 126 V HN 0.885 nan 8.190 nan 0.000 0.481 127 N N 5.941 124.592 118.700 -0.081 0.000 2.437 127 N HA 0.361 5.101 4.740 0.001 0.000 0.243 127 N C -0.163 175.281 175.510 -0.109 0.000 1.041 127 N CA -0.073 52.927 53.050 -0.084 0.000 0.940 127 N CB 0.793 39.244 38.487 -0.059 0.000 1.133 127 N HN 0.693 nan 8.380 nan 0.000 0.506 128 M N 2.994 122.516 119.600 -0.131 0.000 2.875 128 M HA 0.154 4.635 4.480 0.001 0.000 0.403 128 M C -0.208 175.991 176.300 -0.170 0.000 1.304 128 M CA -0.489 54.723 55.300 -0.146 0.000 0.854 128 M CB 0.557 33.055 32.600 -0.169 0.000 1.415 128 M HN 0.277 nan 8.290 nan 0.000 0.505 129 R N -0.248 120.157 120.500 -0.159 0.000 2.480 129 R HA 0.149 4.490 4.340 0.001 0.000 0.303 129 R C 0.508 176.638 176.300 -0.283 0.000 0.985 129 R CA -0.250 55.730 56.100 -0.200 0.000 1.051 129 R CB 0.333 30.550 30.300 -0.138 0.000 0.935 129 R HN 0.019 nan 8.270 nan 0.000 0.410 130 V N 2.011 121.619 119.914 -0.509 0.000 2.379 130 V HA 0.102 4.223 4.120 0.001 0.000 0.243 130 V C 1.022 176.856 176.094 -0.433 0.000 1.035 130 V CA 1.896 63.819 62.300 -0.629 0.000 1.035 130 V CB -0.359 30.714 31.823 -1.250 0.000 0.673 130 V HN 1.001 nan 8.190 nan 0.000 0.457 131 A N -1.223 121.361 122.820 -0.394 0.000 2.564 131 A HA 0.581 4.902 4.320 0.001 0.000 0.291 131 A C -0.587 177.015 177.584 0.029 0.000 1.102 131 A CA -0.718 51.273 52.037 -0.076 0.000 0.660 131 A CB 0.825 19.881 19.000 0.094 0.000 1.283 131 A HN 0.060 nan 8.150 nan 0.000 0.430 132 R N 0.891 121.419 120.500 0.047 0.000 3.268 132 R HA 0.417 4.758 4.340 0.001 0.000 0.217 132 R C 0.514 176.857 176.300 0.072 0.000 1.568 132 R CA 1.144 57.267 56.100 0.037 0.000 1.322 132 R CB -0.511 29.793 30.300 0.006 0.000 1.280 132 R HN 1.868 nan 8.270 nan 0.000 0.667 133 G N 1.037 109.915 108.800 0.130 0.000 2.722 133 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 133 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 133 G C 0.174 175.117 174.900 0.071 0.000 1.282 133 G CA -0.557 44.578 45.100 0.058 0.000 0.817 133 G HN 0.712 nan 8.290 nan 0.000 0.605 134 C N 1.287 120.410 119.300 -0.295 0.000 2.396 134 C HA 0.964 5.424 4.460 0.001 0.000 0.359 134 C C 1.613 176.484 174.990 -0.198 0.000 1.307 134 C CA 0.109 58.805 59.018 -0.537 0.000 2.392 134 C CB 0.723 27.760 27.740 -1.171 0.000 2.245 134 C HN 2.282 nan 8.230 nan 0.000 0.615 135 G N 1.065 109.779 108.800 -0.144 0.000 2.594 135 G HA2 0.253 4.213 3.960 0.001 0.000 0.243 135 G HA3 0.253 4.213 3.960 0.001 0.000 0.243 135 G C -0.023 174.854 174.900 -0.038 0.000 1.229 135 G CA -0.192 44.877 45.100 -0.053 0.000 0.843 135 G HN 1.022 nan 8.290 nan 0.000 0.578 136 N N 1.073 119.772 118.700 -0.001 0.000 2.405 136 N HA -0.007 4.733 4.740 0.001 0.000 0.260 136 N C 1.782 177.293 175.510 0.002 0.000 1.152 136 N CA -0.601 52.460 53.050 0.018 0.000 0.948 136 N CB 0.435 38.941 38.487 0.031 0.000 1.111 136 N HN 0.481 nan 8.380 nan 0.000 0.485 137 I N 1.230 121.800 120.570 -0.000 0.000 2.756 137 I HA -0.066 4.104 4.170 0.001 0.000 0.262 137 I C 1.459 177.568 176.117 -0.013 0.000 1.225 137 I CA 0.860 62.152 61.300 -0.013 0.000 1.472 137 I CB -0.243 37.747 38.000 -0.018 0.000 1.094 137 I HN 0.382 nan 8.210 nan 0.000 0.454 138 A N 1.617 124.433 122.820 -0.007 0.000 2.119 138 A HA 0.021 4.342 4.320 0.001 0.000 0.217 138 A C 2.130 179.708 177.584 -0.010 0.000 1.153 138 A CA 1.718 53.749 52.037 -0.011 0.000 0.692 138 A CB -0.494 18.501 19.000 -0.009 0.000 0.799 138 A HN 0.591 nan 8.150 nan 0.000 0.458 139 V N -5.674 114.236 119.914 -0.006 0.000 3.398 139 V HA 0.659 4.779 4.120 0.001 0.000 0.298 139 V C 0.576 176.667 176.094 -0.006 0.000 1.496 139 V CA 0.444 62.741 62.300 -0.005 0.000 1.044 139 V CB -0.326 31.497 31.823 0.000 0.000 0.880 139 V HN 0.926 nan 8.190 nan 0.000 0.443 140 G N 0.474 109.269 108.800 -0.009 0.000 2.340 140 G HA2 0.490 4.451 3.960 0.001 0.000 0.299 140 G HA3 0.490 4.451 3.960 0.001 0.000 0.299 140 G C -3.579 171.312 174.900 -0.015 0.000 1.291 140 G CA -0.311 44.783 45.100 -0.010 0.000 0.841 140 G HN 0.072 nan 8.290 nan 0.000 0.500 141 P HA 0.410 nan 4.420 nan 0.000 0.276 141 P C 0.788 178.068 177.300 -0.032 0.000 1.244 141 P CA 0.576 63.663 63.100 -0.021 0.000 0.801 141 P CB 1.684 33.377 31.700 -0.012 0.000 1.006 142 A N 3.099 125.887 122.820 -0.054 0.000 1.969 142 A HA 0.028 4.349 4.320 0.001 0.000 0.218 142 A C 1.304 178.820 177.584 -0.113 0.000 1.169 142 A CA 1.762 53.729 52.037 -0.117 0.000 0.635 142 A CB -0.752 18.153 19.000 -0.159 0.000 0.810 142 A HN 0.769 nan 8.150 nan 0.000 0.445 143 M N -3.521 116.065 119.600 -0.024 0.000 3.472 143 M HA 0.452 4.933 4.480 0.001 0.000 0.293 143 M C -0.637 175.699 176.300 0.059 0.000 1.316 143 M CA -0.320 55.020 55.300 0.066 0.000 0.857 143 M CB 1.285 33.998 32.600 0.190 0.000 1.708 143 M HN 0.158 nan 8.290 nan 0.000 0.505 144 S N -0.066 115.679 115.700 0.076 0.000 2.646 144 S HA 0.465 4.936 4.470 0.001 0.000 0.276 144 S C 0.652 175.282 174.600 0.050 0.000 1.222 144 S CA -0.609 57.620 58.200 0.049 0.000 1.014 144 S CB 2.090 65.314 63.200 0.041 0.000 0.991 144 S HN 0.897 nan 8.310 nan 0.000 0.533 145 R N -0.342 120.178 120.500 0.034 0.000 2.091 145 R HA -0.082 4.259 4.340 0.001 0.000 0.238 145 R C 1.645 177.963 176.300 0.031 0.000 1.136 145 R CA 1.166 57.284 56.100 0.031 0.000 0.959 145 R CB -0.587 29.726 30.300 0.021 0.000 0.856 145 R HN 0.655 nan 8.270 nan 0.000 0.437 146 L N 1.214 122.452 121.223 0.025 0.000 2.012 146 L HA -0.205 4.135 4.340 0.001 0.000 0.210 146 L C 2.348 179.230 176.870 0.019 0.000 1.073 146 L CA 1.751 56.601 54.840 0.018 0.000 0.748 146 L CB -1.077 40.989 42.059 0.012 0.000 0.891 146 L HN 0.249 nan 8.230 nan 0.000 0.431 147 Q N -1.391 118.429 119.800 0.033 0.000 2.096 147 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 147 Q C 2.263 178.292 176.000 0.049 0.000 0.982 147 Q CA 1.751 57.576 55.803 0.036 0.000 0.850 147 Q CB -0.203 28.585 28.738 0.083 0.000 0.901 147 Q HN 0.574 nan 8.270 nan 0.000 0.422 148 A N 1.112 123.976 122.820 0.073 0.000 1.873 148 A HA -0.220 4.101 4.320 0.001 0.000 0.215 148 A C 1.821 179.430 177.584 0.042 0.000 1.186 148 A CA 1.437 53.520 52.037 0.076 0.000 0.616 148 A CB -0.406 18.639 19.000 0.075 0.000 0.823 148 A HN 0.324 nan 8.150 nan 0.000 0.442 149 E N -0.226 119.991 120.200 0.029 0.000 2.077 149 E HA -0.139 4.211 4.350 0.001 0.000 0.193 149 E C 2.308 178.910 176.600 0.004 0.000 0.989 149 E CA 0.989 57.398 56.400 0.016 0.000 0.800 149 E CB -0.285 29.423 29.700 0.013 0.000 0.746 149 E HN 0.617 nan 8.360 nan 0.000 0.452 150 A N 1.168 123.987 122.820 -0.002 0.000 1.898 150 A HA -0.153 4.168 4.320 0.001 0.000 0.216 150 A C 2.155 179.724 177.584 -0.025 0.000 1.181 150 A CA 0.947 52.975 52.037 -0.016 0.000 0.620 150 A CB -0.470 18.515 19.000 -0.025 0.000 0.819 150 A HN 0.213 nan 8.150 nan 0.000 0.442 151 L N -0.275 120.933 121.223 -0.024 0.000 2.093 151 L HA -0.065 4.276 4.340 0.001 0.000 0.208 151 L C 2.252 179.111 176.870 -0.017 0.000 1.085 151 L CA 1.446 56.266 54.840 -0.034 0.000 0.755 151 L CB -0.480 41.560 42.059 -0.033 0.000 0.904 151 L HN 0.403 nan 8.230 nan 0.000 0.435 152 L N -1.564 119.657 121.223 -0.002 0.000 2.012 152 L HA -0.261 4.079 4.340 0.001 0.000 0.210 152 L C 2.445 179.306 176.870 -0.015 0.000 1.073 152 L CA 0.906 55.743 54.840 -0.004 0.000 0.748 152 L CB -0.579 41.482 42.059 0.003 0.000 0.891 152 L HN 0.309 nan 8.230 nan 0.000 0.431 153 L N 0.016 121.230 121.223 -0.014 0.000 1.994 153 L HA -0.241 4.100 4.340 0.001 0.000 0.208 153 L C 2.527 179.389 176.870 -0.014 0.000 1.071 153 L CA 1.883 56.714 54.840 -0.016 0.000 0.745 153 L CB -0.991 41.060 42.059 -0.014 0.000 0.892 153 L HN 0.298 nan 8.230 nan 0.000 0.431 154 E N -0.960 119.230 120.200 -0.016 0.000 2.058 154 E HA -0.187 4.164 4.350 0.001 0.000 0.194 154 E C 2.113 178.716 176.600 0.005 0.000 0.997 154 E CA 1.831 58.224 56.400 -0.012 0.000 0.801 154 E CB -0.028 29.651 29.700 -0.035 0.000 0.746 154 E HN 0.250 nan 8.360 nan 0.000 0.450 155 V N 0.955 120.862 119.914 -0.013 0.000 2.358 155 V HA -0.259 3.861 4.120 0.001 0.000 0.246 155 V C 2.529 178.631 176.094 0.015 0.000 1.047 155 V CA 1.763 64.063 62.300 0.000 0.000 1.035 155 V CB -0.788 31.019 31.823 -0.026 0.000 0.658 155 V HN 0.483 nan 8.190 nan 0.000 0.452 156 S N 1.278 116.964 115.700 -0.023 0.000 2.383 156 S HA -0.267 4.204 4.470 0.001 0.000 0.229 156 S C 2.256 176.823 174.600 -0.055 0.000 1.030 156 S CA 1.868 60.032 58.200 -0.059 0.000 1.002 156 S CB -0.676 62.486 63.200 -0.064 0.000 0.829 156 S HN 0.610 nan 8.310 nan 0.000 0.467 157 R N 0.617 121.108 120.500 -0.014 0.000 2.066 157 R HA 0.025 4.365 4.340 0.001 0.000 0.232 157 R C 2.157 178.461 176.300 0.007 0.000 1.131 157 R CA 1.632 57.727 56.100 -0.008 0.000 0.955 157 R CB -2.123 28.182 30.300 0.009 0.000 0.851 157 R HN 0.711 nan 8.270 nan 0.000 0.432 158 Y N 2.037 122.294 120.300 -0.073 0.000 2.165 158 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 158 Y C 2.561 178.404 175.900 -0.095 0.000 1.155 158 Y CA 2.555 60.615 58.100 -0.068 0.000 1.164 158 Y CB -0.373 38.050 38.460 -0.061 0.000 0.978 158 Y HN 0.325 nan 8.280 nan 0.000 0.513 159 T N -0.949 113.562 114.554 -0.071 0.000 2.674 159 T HA -0.274 4.076 4.350 0.001 0.000 0.265 159 T C 2.036 176.578 174.700 -0.264 0.000 1.039 159 T CA 1.619 63.557 62.100 -0.270 0.000 1.150 159 T CB -1.154 67.488 68.868 -0.377 0.000 0.864 159 T HN 0.563 nan 8.240 nan 0.000 0.427 160 C N 1.564 120.754 119.300 -0.183 0.000 2.432 160 C HA -0.077 4.384 4.460 0.001 0.000 0.280 160 C C 2.423 177.372 174.990 -0.068 0.000 1.353 160 C CA 0.624 59.579 59.018 -0.105 0.000 1.766 160 C CB -1.296 26.386 27.740 -0.097 0.000 1.924 160 C HN 0.481 nan 8.230 nan 0.000 0.509 161 D N 0.435 120.767 120.400 -0.113 0.000 2.144 161 D HA -0.067 4.574 4.640 0.001 0.000 0.200 161 D C 2.041 178.265 176.300 -0.128 0.000 0.978 161 D CA 1.027 54.956 54.000 -0.119 0.000 0.833 161 D CB -0.367 40.343 40.800 -0.150 0.000 0.961 161 D HN 0.475 nan 8.370 nan 0.000 0.470 162 L N 0.475 121.598 121.223 -0.166 0.000 2.131 162 L HA -0.118 4.223 4.340 0.001 0.000 0.210 162 L C 2.449 179.319 176.870 -0.001 0.000 1.092 162 L CA 0.888 55.662 54.840 -0.110 0.000 0.759 162 L CB -0.356 41.663 42.059 -0.067 0.000 0.903 162 L HN -0.026 nan 8.230 nan 0.000 0.435 163 A N -0.717 122.157 122.820 0.089 0.000 1.940 163 A HA -0.265 4.055 4.320 0.001 0.000 0.219 163 A C 2.251 179.838 177.584 0.006 0.000 1.176 163 A CA 1.494 53.581 52.037 0.083 0.000 0.631 163 A CB -0.475 18.602 19.000 0.129 0.000 0.814 163 A HN 0.444 nan 8.150 nan 0.000 0.446 164 Q N -1.306 118.488 119.800 -0.011 0.000 2.291 164 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 164 Q C 2.056 178.040 176.000 -0.026 0.000 0.976 164 Q CA 1.509 57.299 55.803 -0.021 0.000 0.875 164 Q CB -0.170 28.551 28.738 -0.029 0.000 0.927 164 Q HN 0.712 nan 8.270 nan 0.000 0.450 165 R N -0.293 120.187 120.500 -0.033 0.000 2.426 165 R HA 0.247 4.588 4.340 0.001 0.000 0.263 165 R C 1.206 177.486 176.300 -0.034 0.000 0.961 165 R CA 0.919 57.000 56.100 -0.031 0.000 1.086 165 R CB -0.396 29.886 30.300 -0.031 0.000 1.186 165 R HN 0.444 nan 8.270 nan 0.000 0.537 166 G N -1.260 107.516 108.800 -0.040 0.000 2.195 166 G HA2 -0.197 3.764 3.960 0.001 0.000 0.224 166 G HA3 -0.197 3.764 3.960 0.001 0.000 0.224 166 G C 0.282 175.129 174.900 -0.089 0.000 0.990 166 G CA 0.019 45.088 45.100 -0.052 0.000 0.639 166 G HN 0.657 nan 8.290 nan 0.000 0.514 167 V N 2.211 122.051 119.914 -0.122 0.000 2.521 167 V HA 0.465 4.585 4.120 0.001 0.000 0.286 167 V C 1.640 177.545 176.094 -0.315 0.000 1.034 167 V CA 1.409 63.553 62.300 -0.260 0.000 1.045 167 V CB 1.219 32.818 31.823 -0.374 0.000 0.974 167 V HN 0.767 nan 8.190 nan 0.000 0.480 168 T N 1.814 116.172 114.554 -0.327 0.000 2.975 168 T HA 0.338 4.688 4.350 0.001 0.000 0.257 168 T C -0.173 174.360 174.700 -0.278 0.000 1.003 168 T CA -0.069 61.894 62.100 -0.229 0.000 0.932 168 T CB 0.277 69.079 68.868 -0.111 0.000 1.087 168 T HN 0.300 nan 8.240 nan 0.000 0.512 169 L N 1.191 122.143 121.223 -0.453 0.000 2.439 169 L HA 0.746 5.087 4.340 0.001 0.000 0.270 169 L C -1.991 174.620 176.870 -0.431 0.000 0.972 169 L CA -1.286 53.378 54.840 -0.293 0.000 0.836 169 L CB 1.412 43.399 42.059 -0.120 0.000 1.255 169 L HN 0.106 nan 8.230 nan 0.000 0.404 170 F N 2.408 122.378 119.950 0.034 0.000 2.523 170 F HA 0.892 5.420 4.527 0.001 0.000 0.329 170 F C 0.954 176.788 175.800 0.057 0.000 1.061 170 F CA -0.426 57.595 58.000 0.036 0.000 0.967 170 F CB 2.269 41.282 39.000 0.021 0.000 1.218 170 F HN 0.573 nan 8.300 nan 0.000 0.480 171 G N 0.344 109.306 108.800 0.270 0.000 2.591 171 G HA2 0.573 4.534 3.960 0.001 0.000 0.306 171 G HA3 0.573 4.534 3.960 0.001 0.000 0.306 171 G C -2.165 172.843 174.900 0.180 0.000 1.334 171 G CA -0.823 44.392 45.100 0.190 0.000 0.981 171 G HN 0.618 nan 8.290 nan 0.000 0.491 172 V N 0.796 120.794 119.914 0.140 0.000 2.715 172 V HA 0.997 5.117 4.120 0.001 0.000 0.310 172 V C 0.346 176.494 176.094 0.091 0.000 1.054 172 V CA 0.410 62.775 62.300 0.108 0.000 0.928 172 V CB 1.825 33.695 31.823 0.078 0.000 1.007 172 V HN 1.330 nan 8.190 nan 0.000 0.437 173 G N 4.284 113.132 108.800 0.080 0.000 2.682 173 G HA2 0.766 4.727 3.960 0.001 0.000 0.290 173 G HA3 0.766 4.727 3.960 0.001 0.000 0.290 173 G C -1.701 173.235 174.900 0.060 0.000 1.425 173 G CA -0.437 44.704 45.100 0.068 0.000 0.807 173 G HN 0.945 nan 8.290 nan 0.000 0.482 174 E N -1.404 118.829 120.200 0.056 0.000 2.446 174 E HA 0.788 5.139 4.350 0.001 0.000 0.276 174 E C -1.629 175.010 176.600 0.065 0.000 0.969 174 E CA -1.095 55.342 56.400 0.062 0.000 0.800 174 E CB 2.416 32.155 29.700 0.065 0.000 1.341 174 E HN 0.815 nan 8.360 nan 0.000 0.460 175 L N 0.093 121.361 121.223 0.075 0.000 2.580 175 L HA 0.839 5.179 4.340 0.001 0.000 0.266 175 L C -1.189 175.741 176.870 0.101 0.000 0.955 175 L CA 0.407 55.291 54.840 0.074 0.000 0.886 175 L CB 1.944 44.035 42.059 0.054 0.000 1.263 175 L HN 0.906 nan 8.230 nan 0.000 0.406 176 G N 5.393 114.267 108.800 0.124 0.000 2.289 176 G HA2 0.405 4.366 3.960 0.001 0.000 0.315 176 G HA3 0.405 4.366 3.960 0.001 0.000 0.315 176 G C -1.194 173.821 174.900 0.191 0.000 1.587 176 G CA -0.907 44.306 45.100 0.188 0.000 0.949 176 G HN 0.307 nan 8.290 nan 0.000 0.626 177 M N 1.656 121.365 119.600 0.182 0.000 2.248 177 M HA 0.420 4.901 4.480 0.001 0.000 0.345 177 M C 1.392 177.862 176.300 0.282 0.000 1.243 177 M CA 0.952 56.384 55.300 0.220 0.000 1.090 177 M CB 0.306 33.032 32.600 0.211 0.000 1.683 177 M HN 1.998 nan 8.290 nan 0.000 0.450 178 A N 2.916 125.858 122.820 0.204 0.000 3.201 178 A HA -0.247 4.074 4.320 0.001 0.000 0.260 178 A C 1.170 178.655 177.584 -0.165 0.000 1.222 178 A CA 1.198 53.283 52.037 0.079 0.000 1.124 178 A CB -2.453 16.674 19.000 0.211 0.000 1.155 178 A HN 0.937 nan 8.150 nan 0.000 0.924 179 N N 0.827 119.401 118.700 -0.209 0.000 2.364 179 N HA -0.114 4.627 4.740 0.001 0.000 0.183 179 N C 1.250 176.666 175.510 -0.156 0.000 1.022 179 N CA 2.421 55.256 53.050 -0.358 0.000 0.883 179 N CB -1.577 36.762 38.487 -0.246 0.000 0.965 179 N HN 1.128 nan 8.380 nan 0.000 0.438 180 T N -4.857 109.677 114.554 -0.035 0.000 3.072 180 T HA 0.020 4.370 4.350 0.001 0.000 0.266 180 T C 1.588 176.330 174.700 0.070 0.000 1.127 180 T CA 1.115 63.265 62.100 0.084 0.000 1.107 180 T CB -0.715 68.218 68.868 0.107 0.000 0.910 180 T HN 0.118 nan 8.240 nan 0.000 0.513 181 T N 2.954 117.491 114.554 -0.028 0.000 2.698 181 T HA 0.025 4.376 4.350 0.001 0.000 0.260 181 T C -0.503 174.180 174.700 -0.028 0.000 1.044 181 T CA 1.234 63.318 62.100 -0.027 0.000 1.149 181 T CB -1.149 67.688 68.868 -0.052 0.000 0.864 181 T HN 0.385 nan 8.240 nan 0.000 0.419 182 P HA -0.014 nan 4.420 nan 0.000 0.218 182 P C 1.366 178.638 177.300 -0.047 0.000 1.148 182 P CA 1.270 64.335 63.100 -0.059 0.000 0.822 182 P CB -0.245 31.415 31.700 -0.066 0.000 0.784 183 A N 0.593 123.381 122.820 -0.054 0.000 1.877 183 A HA -0.103 4.217 4.320 0.001 0.000 0.216 183 A C 2.472 180.019 177.584 -0.061 0.000 1.186 183 A CA 2.352 54.314 52.037 -0.125 0.000 0.620 183 A CB -1.562 17.327 19.000 -0.184 0.000 0.822 183 A HN 0.227 nan 8.150 nan 0.000 0.443 184 A N -0.247 122.669 122.820 0.160 0.000 1.902 184 A HA 0.186 4.506 4.320 0.001 0.000 0.217 184 A C 2.505 180.139 177.584 0.084 0.000 1.181 184 A CA 2.035 54.213 52.037 0.235 0.000 0.623 184 A CB -1.003 18.119 19.000 0.203 0.000 0.818 184 A HN 1.050 nan 8.150 nan 0.000 0.443 185 A N -0.435 122.398 122.820 0.021 0.000 1.877 185 A HA -0.163 4.157 4.320 0.001 0.000 0.216 185 A C 2.282 179.827 177.584 -0.064 0.000 1.186 185 A CA 1.893 53.915 52.037 -0.025 0.000 0.620 185 A CB -0.577 18.398 19.000 -0.041 0.000 0.822 185 A HN 0.523 nan 8.150 nan 0.000 0.443 186 M N -0.769 118.793 119.600 -0.062 0.000 2.080 186 M HA -0.160 4.321 4.480 0.001 0.000 0.260 186 M C 2.161 178.465 176.300 0.008 0.000 1.068 186 M CA 1.597 56.851 55.300 -0.077 0.000 1.109 186 M CB -0.499 32.116 32.600 0.026 0.000 1.342 186 M HN 0.283 nan 8.290 nan 0.000 0.405 187 V N -0.579 119.357 119.914 0.036 0.000 2.343 187 V HA -0.264 3.856 4.120 0.001 0.000 0.247 187 V C 2.484 178.596 176.094 0.031 0.000 1.051 187 V CA 2.133 64.475 62.300 0.070 0.000 1.036 187 V CB -0.734 31.139 31.823 0.084 0.000 0.654 187 V HN 0.547 nan 8.190 nan 0.000 0.451 188 S N -0.248 115.458 115.700 0.009 0.000 2.359 188 S HA -0.187 4.283 4.470 0.001 0.000 0.224 188 S C 1.996 176.557 174.600 -0.064 0.000 1.035 188 S CA 2.122 60.310 58.200 -0.020 0.000 1.018 188 S CB -0.255 62.936 63.200 -0.015 0.000 0.876 188 S HN 0.325 nan 8.310 nan 0.000 0.448 189 V N 0.875 120.712 119.914 -0.128 0.000 2.295 189 V HA -0.088 4.033 4.120 0.001 0.000 0.246 189 V C 2.208 178.188 176.094 -0.189 0.000 1.049 189 V CA 1.945 64.116 62.300 -0.214 0.000 1.024 189 V CB -0.939 30.659 31.823 -0.375 0.000 0.648 189 V HN 0.488 nan 8.190 nan 0.000 0.447 190 F N 1.127 121.036 119.950 -0.069 0.000 2.259 190 F HA -0.095 4.432 4.527 0.001 0.000 0.298 190 F C 2.593 178.320 175.800 -0.121 0.000 1.088 190 F CA 1.642 59.598 58.000 -0.073 0.000 1.358 190 F CB -0.964 37.994 39.000 -0.071 0.000 1.040 190 F HN 0.340 nan 8.300 nan 0.000 0.505 191 T N -3.996 110.538 114.554 -0.033 0.000 3.044 191 T HA 0.353 4.703 4.350 0.001 0.000 0.250 191 T C 1.661 176.273 174.700 -0.146 0.000 1.081 191 T CA 0.490 62.390 62.100 -0.334 0.000 1.040 191 T CB -0.023 68.398 68.868 -0.745 0.000 0.962 191 T HN 0.380 nan 8.240 nan 0.000 0.506 192 G N 1.171 109.935 108.800 -0.060 0.000 2.221 192 G HA2 -0.223 3.738 3.960 0.001 0.000 0.265 192 G HA3 -0.223 3.738 3.960 0.001 0.000 0.265 192 G C 0.017 174.907 174.900 -0.016 0.000 1.041 192 G CA 0.192 45.279 45.100 -0.022 0.000 0.807 192 G HN 0.726 nan 8.290 nan 0.000 0.502 193 S N -0.691 114.990 115.700 -0.031 0.000 2.617 193 S HA 0.516 4.986 4.470 0.001 0.000 0.283 193 S C 0.062 174.661 174.600 -0.002 0.000 1.189 193 S CA -0.421 57.776 58.200 -0.006 0.000 1.036 193 S CB 1.713 64.912 63.200 -0.002 0.000 1.014 193 S HN 0.471 nan 8.310 nan 0.000 0.522 194 D N 0.754 121.158 120.400 0.006 0.000 2.345 194 D HA 0.444 5.085 4.640 0.001 0.000 0.247 194 D C 1.064 177.368 176.300 0.006 0.000 1.108 194 D CA 0.036 54.038 54.000 0.003 0.000 0.894 194 D CB 0.875 41.677 40.800 0.003 0.000 1.203 194 D HN 0.467 nan 8.370 nan 0.000 0.430 195 A N 3.539 126.360 122.820 0.002 0.000 1.958 195 A HA -0.254 4.066 4.320 0.001 0.000 0.221 195 A C 2.213 179.800 177.584 0.005 0.000 1.178 195 A CA 2.685 54.726 52.037 0.006 0.000 0.642 195 A CB -1.291 17.707 19.000 -0.002 0.000 0.816 195 A HN 0.679 nan 8.150 nan 0.000 0.453 196 K N -1.316 119.084 120.400 -0.000 0.000 2.103 196 K HA -0.066 4.254 4.320 0.001 0.000 0.207 196 K C 2.046 178.644 176.600 -0.003 0.000 1.048 196 K CA 2.331 58.616 56.287 -0.004 0.000 0.930 196 K CB -1.669 30.827 32.500 -0.005 0.000 0.716 196 K HN 0.899 nan 8.250 nan 0.000 0.444 197 E N 0.283 120.486 120.200 0.006 0.000 2.274 197 E HA 0.074 4.425 4.350 0.001 0.000 0.194 197 E C 1.975 178.584 176.600 0.014 0.000 0.996 197 E CA 1.620 58.028 56.400 0.012 0.000 0.840 197 E CB -0.500 29.214 29.700 0.023 0.000 0.772 197 E HN 1.011 nan 8.360 nan 0.000 0.491 198 V N -3.636 116.291 119.914 0.022 0.000 3.432 198 V HA 0.426 4.547 4.120 0.001 0.000 0.298 198 V C 0.827 176.916 176.094 -0.008 0.000 1.464 198 V CA -0.272 62.052 62.300 0.040 0.000 1.046 198 V CB 0.522 32.432 31.823 0.146 0.000 0.887 198 V HN 0.145 nan 8.190 nan 0.000 0.441 199 V N 2.580 122.483 119.914 -0.018 0.000 2.432 199 V HA 0.774 4.895 4.120 0.001 0.000 0.271 199 V C 1.064 177.104 176.094 -0.089 0.000 1.046 199 V CA 0.830 63.108 62.300 -0.036 0.000 0.945 199 V CB 0.599 32.412 31.823 -0.016 0.000 0.992 199 V HN 0.552 nan 8.190 nan 0.000 0.471 200 G N 3.364 112.082 108.800 -0.137 0.000 2.887 200 G HA2 0.534 4.495 3.960 0.001 0.000 0.277 200 G HA3 0.534 4.495 3.960 0.001 0.000 0.277 200 G C 0.513 175.360 174.900 -0.089 0.000 1.346 200 G CA -0.485 44.530 45.100 -0.142 0.000 1.058 200 G HN 0.828 nan 8.290 nan 0.000 0.535 201 I N -1.692 118.833 120.570 -0.075 0.000 3.564 201 I HA 0.360 4.531 4.170 0.001 0.000 0.294 201 I C 1.498 177.593 176.117 -0.036 0.000 1.289 201 I CA 0.632 61.903 61.300 -0.048 0.000 1.325 201 I CB -0.499 37.480 38.000 -0.036 0.000 1.039 201 I HN 0.900 nan 8.210 nan 0.000 0.474 202 G N 1.862 110.637 108.800 -0.041 0.000 2.652 202 G HA2 -0.388 3.573 3.960 0.001 0.000 0.318 202 G HA3 -0.388 3.573 3.960 0.001 0.000 0.318 202 G C 0.521 175.422 174.900 0.003 0.000 1.295 202 G CA 0.587 45.680 45.100 -0.011 0.000 0.999 202 G HN 1.153 nan 8.290 nan 0.000 0.548 203 A N 0.606 123.436 122.820 0.017 0.000 3.037 203 A HA 0.508 4.829 4.320 0.001 0.000 0.272 203 A C 1.047 178.641 177.584 0.017 0.000 1.723 203 A CA 0.942 52.995 52.037 0.026 0.000 1.413 203 A CB -1.014 18.012 19.000 0.045 0.000 1.112 203 A HN 1.520 nan 8.150 nan 0.000 0.606 204 N N -0.735 117.969 118.700 0.007 0.000 2.738 204 N HA -0.156 4.585 4.740 0.001 0.000 0.249 204 N C -0.397 175.110 175.510 -0.006 0.000 1.047 204 N CA 0.737 53.788 53.050 0.002 0.000 0.707 204 N CB -1.343 37.149 38.487 0.009 0.000 0.937 204 N HN 0.630 nan 8.380 nan 0.000 0.545 205 L N 1.180 122.394 121.223 -0.016 0.000 2.410 205 L HA 0.342 4.683 4.340 0.001 0.000 0.273 205 L C -1.686 175.168 176.870 -0.027 0.000 1.152 205 L CA -0.864 53.959 54.840 -0.028 0.000 0.855 205 L CB 0.322 42.358 42.059 -0.039 0.000 1.129 205 L HN -0.022 nan 8.230 nan 0.000 0.463 206 P HA 0.184 nan 4.420 nan 0.000 0.271 206 P C -2.199 175.085 177.300 -0.028 0.000 1.216 206 P CA -0.896 62.189 63.100 -0.025 0.000 0.776 206 P CB -0.039 31.647 31.700 -0.024 0.000 0.881 207 P HA -0.278 nan 4.420 nan 0.000 0.217 207 P C 1.817 179.102 177.300 -0.025 0.000 1.151 207 P CA 2.438 65.524 63.100 -0.024 0.000 0.849 207 P CB -0.366 31.322 31.700 -0.019 0.000 0.787 208 S N -0.529 115.156 115.700 -0.025 0.000 2.353 208 S HA -0.150 4.321 4.470 0.001 0.000 0.222 208 S C 2.319 176.900 174.600 -0.031 0.000 1.035 208 S CA 2.082 60.267 58.200 -0.026 0.000 1.025 208 S CB -1.502 61.684 63.200 -0.024 0.000 0.902 208 S HN 0.509 nan 8.310 nan 0.000 0.440 209 R N 1.347 121.825 120.500 -0.038 0.000 2.341 209 R HA 0.253 4.594 4.340 0.001 0.000 0.213 209 R C 2.058 178.329 176.300 -0.048 0.000 1.082 209 R CA 1.238 57.309 56.100 -0.048 0.000 1.017 209 R CB -1.471 28.793 30.300 -0.060 0.000 0.860 209 R HN 0.652 nan 8.270 nan 0.000 0.473 210 I N 1.483 122.029 120.570 -0.040 0.000 2.163 210 I HA -0.274 3.897 4.170 0.001 0.000 0.243 210 I C 1.433 177.528 176.117 -0.036 0.000 1.085 210 I CA 1.799 63.076 61.300 -0.038 0.000 1.347 210 I CB -0.890 37.089 38.000 -0.034 0.000 1.044 210 I HN 0.349 nan 8.210 nan 0.000 0.408 211 D N 0.791 121.172 120.400 -0.032 0.000 2.133 211 D HA -0.265 4.376 4.640 0.001 0.000 0.192 211 D C 1.853 178.134 176.300 -0.032 0.000 1.001 211 D CA 1.881 55.864 54.000 -0.029 0.000 0.844 211 D CB -0.569 40.216 40.800 -0.025 0.000 0.944 211 D HN 0.398 nan 8.370 nan 0.000 0.447 212 N N 0.885 119.562 118.700 -0.038 0.000 2.166 212 N HA -0.177 4.563 4.740 0.001 0.000 0.186 212 N C 1.602 177.085 175.510 -0.045 0.000 1.019 212 N CA 1.366 54.390 53.050 -0.043 0.000 0.856 212 N CB 0.015 38.470 38.487 -0.053 0.000 0.993 212 N HN 0.058 nan 8.380 nan 0.000 0.426 213 K N -0.191 120.180 120.400 -0.048 0.000 2.057 213 K HA -0.082 4.238 4.320 0.001 0.000 0.207 213 K C 1.680 178.260 176.600 -0.032 0.000 1.049 213 K CA 1.261 57.520 56.287 -0.046 0.000 0.931 213 K CB -0.126 32.345 32.500 -0.048 0.000 0.714 213 K HN 0.050 nan 8.250 nan 0.000 0.440 214 V N 1.587 121.484 119.914 -0.028 0.000 2.343 214 V HA -0.250 3.871 4.120 0.001 0.000 0.247 214 V C 2.006 178.088 176.094 -0.021 0.000 1.051 214 V CA 2.266 64.554 62.300 -0.021 0.000 1.036 214 V CB -0.574 31.237 31.823 -0.019 0.000 0.654 214 V HN 0.489 nan 8.190 nan 0.000 0.451 215 D N -0.021 120.364 120.400 -0.024 0.000 2.117 215 D HA -0.143 4.497 4.640 0.001 0.000 0.197 215 D C 2.037 178.323 176.300 -0.024 0.000 0.987 215 D CA 1.390 55.376 54.000 -0.023 0.000 0.829 215 D CB -0.111 40.675 40.800 -0.024 0.000 0.961 215 D HN 0.212 nan 8.370 nan 0.000 0.460 216 V N -0.075 119.822 119.914 -0.028 0.000 2.332 216 V HA -0.238 3.883 4.120 0.001 0.000 0.248 216 V C 2.646 178.725 176.094 -0.025 0.000 1.055 216 V CA 1.407 63.690 62.300 -0.028 0.000 1.038 216 V CB -0.483 31.319 31.823 -0.035 0.000 0.651 216 V HN 0.148 nan 8.190 nan 0.000 0.450 217 V N 0.167 120.068 119.914 -0.023 0.000 2.261 217 V HA -0.281 3.840 4.120 0.001 0.000 0.246 217 V C 2.597 178.677 176.094 -0.023 0.000 1.047 217 V CA 2.279 64.567 62.300 -0.020 0.000 1.015 217 V CB -0.837 30.980 31.823 -0.010 0.000 0.642 217 V HN 0.506 nan 8.190 nan 0.000 0.446 218 R N -0.218 120.270 120.500 -0.021 0.000 2.091 218 R HA -0.181 4.159 4.340 0.001 0.000 0.238 218 R C 2.507 178.793 176.300 -0.024 0.000 1.136 218 R CA 1.631 57.718 56.100 -0.022 0.000 0.959 218 R CB -0.455 29.834 30.300 -0.019 0.000 0.856 218 R HN 0.425 nan 8.270 nan 0.000 0.437 219 R N 0.602 121.089 120.500 -0.022 0.000 2.083 219 R HA -0.136 4.205 4.340 0.001 0.000 0.237 219 R C 2.439 178.724 176.300 -0.024 0.000 1.137 219 R CA 1.679 57.766 56.100 -0.021 0.000 0.951 219 R CB -0.449 29.839 30.300 -0.020 0.000 0.851 219 R HN 0.267 nan 8.270 nan 0.000 0.434 220 A N 0.796 123.600 122.820 -0.026 0.000 1.908 220 A HA -0.190 4.131 4.320 0.001 0.000 0.218 220 A C 2.138 179.699 177.584 -0.037 0.000 1.181 220 A CA 1.511 53.530 52.037 -0.030 0.000 0.627 220 A CB -0.572 18.409 19.000 -0.031 0.000 0.818 220 A HN 0.261 nan 8.150 nan 0.000 0.445 221 I N -0.562 119.984 120.570 -0.041 0.000 2.202 221 I HA -0.237 3.933 4.170 0.001 0.000 0.242 221 I C 3.005 179.097 176.117 -0.042 0.000 1.091 221 I CA 0.980 62.250 61.300 -0.050 0.000 1.368 221 I CB -0.422 37.546 38.000 -0.053 0.000 1.058 221 I HN 0.362 nan 8.210 nan 0.000 0.410 222 A N 1.119 123.920 122.820 -0.033 0.000 1.877 222 A HA -0.187 4.133 4.320 0.001 0.000 0.216 222 A C 2.311 179.880 177.584 -0.025 0.000 1.186 222 A CA 1.578 53.599 52.037 -0.027 0.000 0.620 222 A CB -0.859 18.128 19.000 -0.022 0.000 0.822 222 A HN 0.366 nan 8.150 nan 0.000 0.443 223 I N -0.038 120.518 120.570 -0.024 0.000 2.226 223 I HA -0.243 3.928 4.170 0.001 0.000 0.245 223 I C 2.044 178.147 176.117 -0.022 0.000 1.100 223 I CA 1.250 62.538 61.300 -0.020 0.000 1.374 223 I CB -0.281 37.708 38.000 -0.018 0.000 1.057 223 I HN 0.387 nan 8.210 nan 0.000 0.413 224 N N 0.021 118.704 118.700 -0.029 0.000 2.395 224 N HA -0.069 4.672 4.740 0.001 0.000 0.175 224 N C 0.011 175.499 175.510 -0.036 0.000 1.029 224 N CA 0.359 53.389 53.050 -0.032 0.000 0.897 224 N CB 0.172 38.636 38.487 -0.038 0.000 0.991 224 N HN 0.207 nan 8.380 nan 0.000 0.441 225 Q N 0.079 119.855 119.800 -0.041 0.000 2.452 225 Q HA -0.114 4.226 4.340 0.001 0.000 0.318 225 Q C -2.411 173.558 176.000 -0.052 0.000 1.386 225 Q CA 0.453 56.231 55.803 -0.042 0.000 0.872 225 Q CB -1.853 26.867 28.738 -0.030 0.000 1.151 225 Q HN 0.420 nan 8.270 nan 0.000 0.417 226 P HA 0.049 nan 4.420 nan 0.000 0.271 226 P C 0.119 177.361 177.300 -0.097 0.000 1.216 226 P CA -0.057 62.987 63.100 -0.093 0.000 0.776 226 P CB 0.567 32.181 31.700 -0.142 0.000 0.881 227 N N 4.275 122.930 118.700 -0.073 0.000 2.406 227 N HA 0.141 4.882 4.740 0.001 0.000 0.251 227 N C -1.670 173.802 175.510 -0.064 0.000 1.069 227 N CA -2.467 50.552 53.050 -0.052 0.000 0.947 227 N CB 0.361 38.837 38.487 -0.019 0.000 1.111 227 N HN 0.140 nan 8.380 nan 0.000 0.497 228 P HA -0.102 nan 4.420 nan 0.000 0.222 228 P C 0.843 178.214 177.300 0.118 0.000 1.147 228 P CA 1.226 64.294 63.100 -0.053 0.000 0.790 228 P CB 0.135 31.817 31.700 -0.029 0.000 0.780 229 R N -0.190 120.358 120.500 0.080 0.000 2.310 229 R HA 0.059 4.400 4.340 0.001 0.000 0.202 229 R C 0.616 176.976 176.300 0.101 0.000 0.933 229 R CA 0.697 56.856 56.100 0.098 0.000 1.054 229 R CB -1.117 29.218 30.300 0.059 0.000 0.985 229 R HN 0.107 nan 8.270 nan 0.000 0.489 230 D N -0.896 119.565 120.400 0.101 0.000 2.438 230 D HA 0.291 4.932 4.640 0.001 0.000 0.257 230 D C 1.275 177.660 176.300 0.141 0.000 1.148 230 D CA -0.069 53.985 54.000 0.091 0.000 0.902 230 D CB 0.865 41.692 40.800 0.046 0.000 1.062 230 D HN 0.073 nan 8.370 nan 0.000 0.518 231 G N 2.777 111.703 108.800 0.210 0.000 2.450 231 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 231 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 231 G C 1.568 176.580 174.900 0.187 0.000 1.130 231 G CA 0.490 45.777 45.100 0.311 0.000 0.760 231 G HN 0.592 nan 8.290 nan 0.000 0.557 232 I N 0.482 121.115 120.570 0.105 0.000 2.394 232 I HA -0.094 4.076 4.170 0.001 0.000 0.251 232 I C 2.368 178.517 176.117 0.053 0.000 1.136 232 I CA 1.291 62.633 61.300 0.071 0.000 1.425 232 I CB -0.150 37.879 38.000 0.049 0.000 1.079 232 I HN 0.138 nan 8.210 nan 0.000 0.425 233 D N 0.622 121.047 120.400 0.042 0.000 2.097 233 D HA -0.154 4.487 4.640 0.001 0.000 0.195 233 D C 2.173 178.464 176.300 -0.015 0.000 0.989 233 D CA 1.234 55.240 54.000 0.011 0.000 0.827 233 D CB 0.169 40.969 40.800 0.000 0.000 0.966 233 D HN 0.048 nan 8.370 nan 0.000 0.456 234 V N 0.412 120.309 119.914 -0.029 0.000 2.295 234 V HA -0.215 3.905 4.120 0.001 0.000 0.246 234 V C 2.669 178.738 176.094 -0.041 0.000 1.049 234 V CA 1.326 63.559 62.300 -0.112 0.000 1.024 234 V CB -0.594 31.025 31.823 -0.339 0.000 0.648 234 V HN 0.302 nan 8.190 nan 0.000 0.447 235 L N 0.909 122.157 121.223 0.042 0.000 2.042 235 L HA -0.203 4.137 4.340 0.001 0.000 0.210 235 L C 2.761 179.644 176.870 0.022 0.000 1.076 235 L CA 2.081 56.952 54.840 0.052 0.000 0.749 235 L CB -0.666 41.442 42.059 0.081 0.000 0.893 235 L HN 0.582 nan 8.230 nan 0.000 0.432 236 S N -0.911 114.803 115.700 0.023 0.000 2.402 236 S HA -0.166 4.305 4.470 0.001 0.000 0.229 236 S C 1.915 176.510 174.600 -0.008 0.000 1.021 236 S CA 0.836 59.047 58.200 0.018 0.000 0.974 236 S CB -0.111 63.106 63.200 0.029 0.000 0.800 236 S HN 0.371 nan 8.310 nan 0.000 0.484 237 K N 0.339 120.726 120.400 -0.022 0.000 2.078 237 K HA 0.204 4.525 4.320 0.001 0.000 0.203 237 K C 1.141 177.715 176.600 -0.043 0.000 1.043 237 K CA 1.217 57.484 56.287 -0.034 0.000 0.960 237 K CB 0.087 32.561 32.500 -0.044 0.000 0.761 237 K HN 0.269 nan 8.250 nan 0.000 0.448 238 V N 0.186 120.068 119.914 -0.053 0.000 3.276 238 V HA 0.202 4.323 4.120 0.001 0.000 0.319 238 V C 0.731 176.802 176.094 -0.039 0.000 1.427 238 V CA -0.109 62.160 62.300 -0.053 0.000 1.102 238 V CB 0.467 32.247 31.823 -0.071 0.000 1.020 238 V HN 0.326 nan 8.190 nan 0.000 0.456 239 G N 0.302 109.086 108.800 -0.027 0.000 2.975 239 G HA2 0.708 4.669 3.960 0.001 0.000 0.159 239 G HA3 0.708 4.669 3.960 0.001 0.000 0.159 239 G C 0.066 174.969 174.900 0.005 0.000 1.525 239 G CA 0.029 45.128 45.100 -0.001 0.000 1.075 239 G HN 0.699 nan 8.290 nan 0.000 0.574 240 G N -2.708 106.095 108.800 0.004 0.000 2.576 240 G HA2 0.428 4.389 3.960 0.001 0.000 0.290 240 G HA3 0.428 4.389 3.960 0.001 0.000 0.290 240 G C 0.085 174.939 174.900 -0.077 0.000 1.442 240 G CA -0.619 44.427 45.100 -0.090 0.000 0.792 240 G HN 0.283 nan 8.290 nan 0.000 0.491 241 F N 0.394 120.314 119.950 -0.051 0.000 2.134 241 F HA -0.098 4.429 4.527 0.001 0.000 0.299 241 F C 2.758 178.544 175.800 -0.024 0.000 1.097 241 F CA 1.450 59.420 58.000 -0.050 0.000 1.264 241 F CB 0.121 39.069 39.000 -0.088 0.000 1.001 241 F HN 0.539 nan 8.300 nan 0.000 0.479 242 D N 1.015 121.511 120.400 0.159 0.000 2.123 242 D HA -0.205 4.436 4.640 0.001 0.000 0.196 242 D C 1.982 178.344 176.300 0.102 0.000 0.992 242 D CA 1.362 55.436 54.000 0.124 0.000 0.833 242 D CB -1.091 39.795 40.800 0.143 0.000 0.954 242 D HN 0.293 nan 8.370 nan 0.000 0.455 243 L N 0.181 121.468 121.223 0.107 0.000 2.046 243 L HA -0.128 4.212 4.340 0.001 0.000 0.208 243 L C 2.766 179.674 176.870 0.063 0.000 1.077 243 L CA 0.711 55.593 54.840 0.069 0.000 0.747 243 L CB -0.314 41.782 42.059 0.061 0.000 0.896 243 L HN -0.029 nan 8.230 nan 0.000 0.432 244 V N 0.125 120.091 119.914 0.085 0.000 2.295 244 V HA -0.232 3.889 4.120 0.001 0.000 0.246 244 V C 2.633 178.759 176.094 0.053 0.000 1.049 244 V CA 2.053 64.400 62.300 0.078 0.000 1.024 244 V CB -1.346 30.547 31.823 0.116 0.000 0.648 244 V HN 0.580 nan 8.190 nan 0.000 0.447 245 G N -0.549 108.286 108.800 0.058 0.000 2.446 245 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 245 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 245 G C 1.617 176.525 174.900 0.013 0.000 1.168 245 G CA 1.336 46.451 45.100 0.025 0.000 0.771 245 G HN 0.441 nan 8.290 nan 0.000 0.551 246 M N 0.300 119.915 119.600 0.023 0.000 2.117 246 M HA -0.076 4.405 4.480 0.001 0.000 0.262 246 M C 2.798 179.098 176.300 0.000 0.000 1.065 246 M CA 1.803 57.111 55.300 0.014 0.000 1.114 246 M CB -0.739 31.871 32.600 0.018 0.000 1.361 246 M HN 0.139 nan 8.290 nan 0.000 0.408 247 T N 0.391 114.948 114.554 0.004 0.000 2.720 247 T HA -0.122 4.229 4.350 0.001 0.000 0.268 247 T C 1.821 176.509 174.700 -0.020 0.000 1.037 247 T CA 1.638 63.735 62.100 -0.006 0.000 1.144 247 T CB -0.807 68.066 68.868 0.008 0.000 0.864 247 T HN 0.663 nan 8.240 nan 0.000 0.444 248 G N 0.883 109.673 108.800 -0.018 0.000 2.422 248 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 248 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 248 G C 1.688 176.547 174.900 -0.068 0.000 1.146 248 G CA 0.779 45.858 45.100 -0.034 0.000 0.769 248 G HN 0.444 nan 8.290 nan 0.000 0.547 249 V N 1.003 120.875 119.914 -0.070 0.000 2.343 249 V HA -0.215 3.906 4.120 0.001 0.000 0.247 249 V C 2.889 178.884 176.094 -0.165 0.000 1.051 249 V CA 2.090 64.311 62.300 -0.133 0.000 1.036 249 V CB -0.415 31.354 31.823 -0.090 0.000 0.654 249 V HN 0.381 nan 8.190 nan 0.000 0.451 250 M N -0.674 118.873 119.600 -0.088 0.000 2.086 250 M HA -0.177 4.303 4.480 0.001 0.000 0.261 250 M C 2.159 178.406 176.300 -0.088 0.000 1.067 250 M CA 1.992 57.253 55.300 -0.064 0.000 1.116 250 M CB -0.496 32.091 32.600 -0.022 0.000 1.348 250 M HN 0.259 nan 8.290 nan 0.000 0.407 251 L N -0.775 120.398 121.223 -0.084 0.000 2.093 251 L HA -0.079 4.262 4.340 0.001 0.000 0.208 251 L C 2.708 179.497 176.870 -0.136 0.000 1.085 251 L CA 1.200 55.987 54.840 -0.088 0.000 0.755 251 L CB -1.303 40.720 42.059 -0.060 0.000 0.904 251 L HN 0.406 nan 8.230 nan 0.000 0.435 252 G N -0.182 108.522 108.800 -0.160 0.000 2.421 252 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 252 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 252 G C 1.787 176.526 174.900 -0.270 0.000 1.171 252 G CA 0.804 45.783 45.100 -0.202 0.000 0.775 252 G HN 0.446 nan 8.290 nan 0.000 0.543 253 A N 1.049 123.666 122.820 -0.339 0.000 1.933 253 A HA 0.309 4.629 4.320 0.001 0.000 0.218 253 A C 2.787 180.176 177.584 -0.324 0.000 1.175 253 A CA 2.162 54.011 52.037 -0.314 0.000 0.628 253 A CB -0.684 18.163 19.000 -0.255 0.000 0.814 253 A HN 0.747 nan 8.150 nan 0.000 0.444 254 A N -0.074 122.517 122.820 -0.381 0.000 1.898 254 A HA -0.120 4.200 4.320 0.001 0.000 0.216 254 A C 2.165 179.385 177.584 -0.607 0.000 1.181 254 A CA 2.032 53.617 52.037 -0.753 0.000 0.620 254 A CB -0.437 18.350 19.000 -0.355 0.000 0.819 254 A HN 0.451 nan 8.150 nan 0.000 0.442 255 R N -0.147 120.167 120.500 -0.311 0.000 2.105 255 R HA -0.124 4.217 4.340 0.001 0.000 0.239 255 R C 1.866 178.054 176.300 -0.186 0.000 1.135 255 R CA 2.111 58.090 56.100 -0.201 0.000 0.967 255 R CB -1.648 28.571 30.300 -0.134 0.000 0.861 255 R HN 0.459 nan 8.270 nan 0.000 0.442 256 C N -0.006 119.178 119.300 -0.193 0.000 2.491 256 C HA 0.283 4.744 4.460 0.001 0.000 0.277 256 C C 1.279 176.198 174.990 -0.118 0.000 1.455 256 C CA 0.885 59.832 59.018 -0.118 0.000 1.758 256 C CB -1.589 26.107 27.740 -0.073 0.000 1.745 256 C HN 0.787 nan 8.230 nan 0.000 0.558 257 G N 0.819 109.451 108.800 -0.280 0.000 2.221 257 G HA2 -0.232 3.729 3.960 0.001 0.000 0.265 257 G HA3 -0.232 3.729 3.960 0.001 0.000 0.265 257 G C -0.233 174.671 174.900 0.007 0.000 1.041 257 G CA 0.429 45.402 45.100 -0.212 0.000 0.807 257 G HN 0.543 nan 8.290 nan 0.000 0.502 258 L N 0.100 121.296 121.223 -0.045 0.000 2.323 258 L HA 0.667 5.008 4.340 0.001 0.000 0.265 258 L C -2.010 175.022 176.870 0.269 0.000 1.012 258 L CA -2.745 52.197 54.840 0.170 0.000 0.820 258 L CB 2.508 44.718 42.059 0.252 0.000 1.334 258 L HN -0.088 nan 8.230 nan 0.000 0.427 259 P HA 0.246 nan 4.420 nan 0.000 0.282 259 P C -1.296 176.177 177.300 0.289 0.000 1.249 259 P CA -0.341 62.918 63.100 0.265 0.000 0.806 259 P CB 1.605 33.407 31.700 0.171 0.000 0.984 260 V N 3.429 123.490 119.914 0.245 0.000 2.531 260 V HA 0.341 4.461 4.120 0.001 0.000 0.301 260 V C 0.272 176.473 176.094 0.179 0.000 1.034 260 V CA -0.765 61.672 62.300 0.228 0.000 0.865 260 V CB 1.697 33.618 31.823 0.163 0.000 0.995 260 V HN 0.387 nan 8.190 nan 0.000 0.424 261 L N 5.182 126.512 121.223 0.179 0.000 2.265 261 L HA 0.461 4.801 4.340 0.001 0.000 0.288 261 L C 0.064 177.028 176.870 0.157 0.000 1.058 261 L CA -0.170 54.770 54.840 0.166 0.000 0.809 261 L CB 1.101 43.258 42.059 0.163 0.000 1.179 261 L HN 0.488 nan 8.230 nan 0.000 0.429 262 L N 2.294 123.609 121.223 0.153 0.000 2.475 262 L HA 0.148 4.488 4.340 0.001 0.000 0.250 262 L C 0.376 177.352 176.870 0.178 0.000 1.224 262 L CA 0.109 55.040 54.840 0.152 0.000 0.821 262 L CB 0.630 42.795 42.059 0.178 0.000 1.141 262 L HN 0.656 nan 8.230 nan 0.000 0.494 263 D N -0.738 119.747 120.400 0.141 0.000 3.305 263 D HA 0.316 4.957 4.640 0.001 0.000 0.221 263 D C 0.287 176.631 176.300 0.073 0.000 1.187 263 D CA 0.412 54.521 54.000 0.182 0.000 1.276 263 D CB 0.290 41.167 40.800 0.129 0.000 0.924 263 D HN 0.522 nan 8.370 nan 0.000 0.189 264 G N -1.113 107.619 108.800 -0.113 0.000 3.008 264 G HA2 0.209 4.169 3.960 0.001 0.000 0.181 264 G HA3 0.209 4.169 3.960 0.001 0.000 0.181 264 G C 0.543 174.751 174.900 -1.152 0.000 1.309 264 G CA -0.282 44.498 45.100 -0.534 0.000 1.009 264 G HN 0.372 nan 8.290 nan 0.000 0.584 265 F N -0.218 119.169 119.950 -0.938 0.000 2.063 265 F HA -0.166 4.362 4.527 0.001 0.000 0.298 265 F C 2.536 178.100 175.800 -0.393 0.000 1.109 265 F CA 1.331 58.926 58.000 -0.674 0.000 1.212 265 F CB 0.113 38.973 39.000 -0.233 0.000 0.973 265 F HN 0.036 nan 8.300 nan 0.000 0.480 266 L N 0.232 121.292 121.223 -0.273 0.000 2.013 266 L HA -0.261 4.080 4.340 0.001 0.000 0.212 266 L C 2.822 179.546 176.870 -0.245 0.000 1.073 266 L CA 2.334 57.027 54.840 -0.246 0.000 0.753 266 L CB -1.734 40.275 42.059 -0.083 0.000 0.890 266 L HN 0.416 nan 8.230 nan 0.000 0.432 267 S N -1.152 114.405 115.700 -0.238 0.000 2.402 267 S HA -0.212 4.259 4.470 0.001 0.000 0.229 267 S C 2.026 176.597 174.600 -0.048 0.000 1.021 267 S CA 0.836 58.963 58.200 -0.122 0.000 0.974 267 S CB -0.782 62.386 63.200 -0.053 0.000 0.800 267 S HN 0.519 nan 8.310 nan 0.000 0.484 268 Y N 1.557 121.767 120.300 -0.149 0.000 2.242 268 Y HA -0.046 4.505 4.550 0.001 0.000 0.291 268 Y C 3.218 178.993 175.900 -0.210 0.000 1.137 268 Y CA 0.532 58.529 58.100 -0.173 0.000 1.181 268 Y CB -0.586 37.771 38.460 -0.171 0.000 0.989 268 Y HN 0.283 nan 8.280 nan 0.000 0.527 269 S N 0.311 115.907 115.700 -0.174 0.000 2.359 269 S HA -0.262 4.209 4.470 0.001 0.000 0.224 269 S C 2.320 176.883 174.600 -0.063 0.000 1.035 269 S CA 1.204 59.308 58.200 -0.160 0.000 1.018 269 S CB -0.543 62.500 63.200 -0.262 0.000 0.876 269 S HN 0.536 nan 8.310 nan 0.000 0.448 270 A N 1.098 123.881 122.820 -0.061 0.000 1.933 270 A HA 0.125 4.446 4.320 0.001 0.000 0.218 270 A C 2.298 179.850 177.584 -0.054 0.000 1.175 270 A CA 1.714 53.733 52.037 -0.030 0.000 0.628 270 A CB -0.941 18.049 19.000 -0.017 0.000 0.814 270 A HN 0.534 nan 8.150 nan 0.000 0.444 271 A N -0.291 122.500 122.820 -0.049 0.000 1.930 271 A HA 0.006 4.326 4.320 0.001 0.000 0.217 271 A C 2.145 179.640 177.584 -0.148 0.000 1.175 271 A CA 1.345 53.346 52.037 -0.060 0.000 0.627 271 A CB -0.550 18.443 19.000 -0.012 0.000 0.815 271 A HN 0.463 nan 8.150 nan 0.000 0.443 272 L N -0.745 120.351 121.223 -0.210 0.000 2.042 272 L HA -0.239 4.101 4.340 0.001 0.000 0.210 272 L C 3.128 179.570 176.870 -0.714 0.000 1.076 272 L CA 1.182 55.764 54.840 -0.430 0.000 0.749 272 L CB -0.524 41.270 42.059 -0.441 0.000 0.893 272 L HN 0.458 nan 8.230 nan 0.000 0.432 273 A N -0.136 122.348 122.820 -0.560 0.000 1.877 273 A HA -0.193 4.127 4.320 0.001 0.000 0.216 273 A C 2.531 180.000 177.584 -0.192 0.000 1.186 273 A CA 1.780 53.601 52.037 -0.360 0.000 0.620 273 A CB -0.835 18.175 19.000 0.016 0.000 0.822 273 A HN 0.411 nan 8.150 nan 0.000 0.443 274 A N -0.925 121.817 122.820 -0.130 0.000 1.883 274 A HA -0.230 4.090 4.320 0.001 0.000 0.217 274 A C 2.286 179.821 177.584 -0.083 0.000 1.186 274 A CA 1.865 53.857 52.037 -0.075 0.000 0.624 274 A CB -1.364 17.606 19.000 -0.050 0.000 0.822 274 A HN 0.631 nan 8.150 nan 0.000 0.444 275 C N -1.369 117.858 119.300 -0.123 0.000 2.432 275 C HA -0.019 4.442 4.460 0.001 0.000 0.280 275 C C 2.775 177.703 174.990 -0.103 0.000 1.353 275 C CA 1.257 60.215 59.018 -0.101 0.000 1.766 275 C CB -0.952 26.722 27.740 -0.110 0.000 1.924 275 C HN 0.757 nan 8.230 nan 0.000 0.509 276 Q N 1.148 120.850 119.800 -0.163 0.000 2.083 276 Q HA 0.023 4.364 4.340 0.001 0.000 0.198 276 Q C 1.875 177.859 176.000 -0.026 0.000 0.969 276 Q CA 1.665 57.406 55.803 -0.103 0.000 0.838 276 Q CB -0.363 28.288 28.738 -0.145 0.000 0.900 276 Q HN 0.654 nan 8.270 nan 0.000 0.436 277 I N -0.229 120.325 120.570 -0.027 0.000 2.252 277 I HA -0.063 4.107 4.170 0.001 0.000 0.245 277 I C 0.370 176.486 176.117 -0.002 0.000 1.102 277 I CA 0.895 62.196 61.300 0.001 0.000 1.385 277 I CB 0.019 38.022 38.000 0.004 0.000 1.064 277 I HN 0.164 nan 8.210 nan 0.000 0.414 278 A N -0.065 122.748 122.820 -0.012 0.000 2.611 278 A HA 0.461 4.782 4.320 0.001 0.000 0.282 278 A C -2.186 175.398 177.584 0.001 0.000 1.114 278 A CA -0.858 51.178 52.037 -0.001 0.000 0.800 278 A CB 0.356 19.358 19.000 0.002 0.000 1.325 278 A HN -0.124 nan 8.150 nan 0.000 0.411 279 P HA -0.125 nan 4.420 nan 0.000 0.219 279 P C 1.612 178.923 177.300 0.018 0.000 1.146 279 P CA 1.784 64.883 63.100 -0.002 0.000 0.808 279 P CB 0.264 31.960 31.700 -0.005 0.000 0.779 280 A N -0.630 122.212 122.820 0.038 0.000 2.178 280 A HA -0.109 4.212 4.320 0.001 0.000 0.218 280 A C 2.136 179.811 177.584 0.151 0.000 1.157 280 A CA 1.182 53.266 52.037 0.078 0.000 0.689 280 A CB -1.509 17.542 19.000 0.084 0.000 0.787 280 A HN 0.081 nan 8.150 nan 0.000 0.465 281 V N -0.384 119.598 119.914 0.113 0.000 2.667 281 V HA -0.174 3.947 4.120 0.001 0.000 0.252 281 V C 2.544 178.745 176.094 0.178 0.000 1.065 281 V CA 1.867 64.270 62.300 0.172 0.000 1.083 281 V CB -0.732 31.131 31.823 0.067 0.000 0.692 281 V HN 0.621 nan 8.190 nan 0.000 0.468 282 R N 1.680 122.219 120.500 0.065 0.000 2.113 282 R HA -0.166 4.175 4.340 0.001 0.000 0.244 282 R C -0.351 175.928 176.300 -0.034 0.000 1.142 282 R CA 2.393 58.497 56.100 0.007 0.000 0.953 282 R CB -1.927 28.358 30.300 -0.025 0.000 0.860 282 R HN 0.411 nan 8.270 nan 0.000 0.438 283 P HA -0.075 nan 4.420 nan 0.000 0.228 283 P C 0.314 177.390 177.300 -0.374 0.000 1.151 283 P CA 1.139 64.072 63.100 -0.279 0.000 0.770 283 P CB -0.113 31.349 31.700 -0.396 0.000 0.786 284 Y N -1.109 119.198 120.300 0.012 0.000 2.500 284 Y HA 0.148 4.698 4.550 0.001 0.000 0.270 284 Y C 1.319 177.243 175.900 0.039 0.000 1.134 284 Y CA -0.159 57.957 58.100 0.028 0.000 1.293 284 Y CB -0.439 38.036 38.460 0.026 0.000 1.063 284 Y HN -0.154 nan 8.280 nan 0.000 0.534 285 L N 1.657 122.952 121.223 0.119 0.000 2.326 285 L HA 0.354 4.694 4.340 0.001 0.000 0.278 285 L C -0.507 176.407 176.870 0.074 0.000 1.092 285 L CA -0.197 54.699 54.840 0.094 0.000 0.810 285 L CB 0.985 43.076 42.059 0.053 0.000 1.153 285 L HN -0.020 nan 8.230 nan 0.000 0.439 286 I N 4.184 124.816 120.570 0.102 0.000 2.447 286 I HA 0.341 4.511 4.170 0.001 0.000 0.287 286 I C -2.278 173.908 176.117 0.116 0.000 1.023 286 I CA -2.063 59.311 61.300 0.124 0.000 1.083 286 I CB 2.381 40.490 38.000 0.182 0.000 1.245 286 I HN 0.357 nan 8.210 nan 0.000 0.434 287 P HA 0.170 nan 4.420 nan 0.000 0.274 287 P C -0.044 177.326 177.300 0.117 0.000 1.231 287 P CA -0.182 62.916 63.100 -0.004 0.000 0.790 287 P CB 1.557 33.136 31.700 -0.200 0.000 0.951 288 S N 0.919 116.731 115.700 0.187 0.000 3.036 288 S HA 0.128 4.599 4.470 0.001 0.000 0.194 288 S C 0.816 175.616 174.600 0.333 0.000 0.797 288 S CA -0.010 58.376 58.200 0.310 0.000 0.822 288 S CB -0.721 62.678 63.200 0.332 0.000 0.810 288 S HN 0.746 nan 8.310 nan 0.000 0.629 289 H N -0.210 118.969 119.070 0.183 0.000 2.754 289 H HA 0.606 5.163 4.556 0.001 0.000 0.352 289 H C -1.844 173.598 175.328 0.191 0.000 1.213 289 H CA -1.368 54.795 56.048 0.192 0.000 1.244 289 H CB 0.790 30.659 29.762 0.177 0.000 1.843 289 H HN 0.352 nan 8.280 nan 0.000 0.587 290 F N 1.970 121.841 119.950 -0.132 0.000 2.334 290 F HA 0.229 4.756 4.527 0.001 0.000 0.365 290 F C 0.731 176.448 175.800 -0.138 0.000 1.124 290 F CA -0.344 57.524 58.000 -0.219 0.000 1.166 290 F CB 0.416 39.127 39.000 -0.482 0.000 1.355 290 F HN 0.597 nan 8.300 nan 0.000 0.532 291 S N 3.681 119.387 115.700 0.010 0.000 2.558 291 S HA 0.253 4.724 4.470 0.001 0.000 0.291 291 S C 1.271 176.013 174.600 0.236 0.000 1.306 291 S CA 0.158 58.422 58.200 0.107 0.000 1.056 291 S CB 0.726 63.930 63.200 0.008 0.000 0.836 291 S HN 0.812 nan 8.310 nan 0.000 0.504 292 A N 3.176 126.097 122.820 0.168 0.000 2.235 292 A HA 0.195 4.515 4.320 0.001 0.000 0.208 292 A C 0.688 178.287 177.584 0.025 0.000 1.172 292 A CA 0.175 52.272 52.037 0.100 0.000 0.786 292 A CB -0.397 18.647 19.000 0.073 0.000 0.804 292 A HN 0.870 nan 8.150 nan 0.000 0.479 293 E N 0.452 120.636 120.200 -0.026 0.000 2.384 293 E HA 0.157 4.507 4.350 0.001 0.000 0.266 293 E C 1.187 177.652 176.600 -0.226 0.000 1.012 293 E CA 0.108 56.385 56.400 -0.206 0.000 0.901 293 E CB 0.746 30.195 29.700 -0.418 0.000 0.967 293 E HN 0.318 nan 8.360 nan 0.000 0.435 294 K N 2.981 123.237 120.400 -0.239 0.000 2.059 294 K HA -0.185 4.136 4.320 0.001 0.000 0.212 294 K C 1.448 177.958 176.600 -0.149 0.000 1.050 294 K CA 1.983 58.175 56.287 -0.158 0.000 0.927 294 K CB -0.502 31.915 32.500 -0.139 0.000 0.714 294 K HN 0.621 nan 8.250 nan 0.000 0.447 295 G N -0.710 107.890 108.800 -0.333 0.000 2.956 295 G HA2 0.046 4.006 3.960 0.001 0.000 0.207 295 G HA3 0.046 4.006 3.960 0.001 0.000 0.207 295 G C 1.278 176.277 174.900 0.164 0.000 1.162 295 G CA 0.468 45.523 45.100 -0.075 0.000 0.796 295 G HN 0.448 nan 8.290 nan 0.000 0.527 296 A N 1.177 124.050 122.820 0.088 0.000 1.873 296 A HA -0.031 4.289 4.320 0.001 0.000 0.218 296 A C 2.731 180.370 177.584 0.091 0.000 1.193 296 A CA 2.733 54.938 52.037 0.281 0.000 0.629 296 A CB -0.827 18.340 19.000 0.278 0.000 0.826 296 A HN 0.539 nan 8.150 nan 0.000 0.447 297 R N -0.153 120.450 120.500 0.172 0.000 2.091 297 R HA -0.056 4.284 4.340 0.001 0.000 0.238 297 R C 2.090 178.443 176.300 0.089 0.000 1.136 297 R CA 1.847 58.045 56.100 0.164 0.000 0.959 297 R CB -1.466 28.994 30.300 0.267 0.000 0.856 297 R HN 0.678 nan 8.270 nan 0.000 0.437 298 I N 0.465 121.114 120.570 0.132 0.000 2.202 298 I HA -0.193 3.978 4.170 0.001 0.000 0.242 298 I C 3.125 179.359 176.117 0.195 0.000 1.091 298 I CA 1.279 62.683 61.300 0.173 0.000 1.368 298 I CB -0.430 37.654 38.000 0.139 0.000 1.058 298 I HN 0.472 nan 8.210 nan 0.000 0.410 299 A N 0.997 123.905 122.820 0.145 0.000 1.883 299 A HA -0.184 4.137 4.320 0.001 0.000 0.217 299 A C 2.296 179.838 177.584 -0.071 0.000 1.186 299 A CA 1.542 53.631 52.037 0.087 0.000 0.624 299 A CB -0.936 18.192 19.000 0.213 0.000 0.822 299 A HN 0.387 nan 8.150 nan 0.000 0.444 300 L N -0.888 120.176 121.223 -0.264 0.000 2.083 300 L HA -0.183 4.157 4.340 0.001 0.000 0.209 300 L C 3.073 179.820 176.870 -0.205 0.000 1.083 300 L CA 0.952 55.541 54.840 -0.419 0.000 0.752 300 L CB -0.493 41.170 42.059 -0.661 0.000 0.899 300 L HN 0.449 nan 8.230 nan 0.000 0.433 301 A N -0.859 121.910 122.820 -0.085 0.000 1.902 301 A HA -0.220 4.100 4.320 0.001 0.000 0.217 301 A C 2.117 179.608 177.584 -0.156 0.000 1.181 301 A CA 1.346 53.332 52.037 -0.086 0.000 0.623 301 A CB -0.811 18.169 19.000 -0.033 0.000 0.818 301 A HN 0.451 nan 8.150 nan 0.000 0.443 302 H N -0.677 118.350 119.070 -0.071 0.000 2.457 302 H HA 0.011 4.568 4.556 0.001 0.000 0.294 302 H C 1.552 176.827 175.328 -0.089 0.000 1.064 302 H CA 1.434 57.447 56.048 -0.059 0.000 1.330 302 H CB -0.011 29.734 29.762 -0.029 0.000 1.395 302 H HN 0.400 nan 8.280 nan 0.000 0.541 303 L N 0.233 121.432 121.223 -0.041 0.000 2.558 303 L HA 0.020 4.361 4.340 0.001 0.000 0.225 303 L C 0.639 177.441 176.870 -0.113 0.000 1.128 303 L CA -0.059 54.725 54.840 -0.094 0.000 0.868 303 L CB 0.245 42.218 42.059 -0.144 0.000 1.006 303 L HN -0.014 nan 8.230 nan 0.000 0.454 304 S N 0.728 116.354 115.700 -0.123 0.000 3.631 304 S HA -0.187 4.283 4.470 0.001 0.000 0.366 304 S C 0.064 174.589 174.600 -0.126 0.000 0.993 304 S CA 0.809 58.939 58.200 -0.116 0.000 1.167 304 S CB -1.191 61.953 63.200 -0.093 0.000 0.909 304 S HN 0.379 nan 8.310 nan 0.000 0.478 305 M N 0.798 120.295 119.600 -0.172 0.000 2.465 305 M HA 0.547 5.028 4.480 0.001 0.000 0.316 305 M C -0.001 176.166 176.300 -0.221 0.000 1.121 305 M CA -0.095 55.083 55.300 -0.203 0.000 0.934 305 M CB 2.166 34.610 32.600 -0.261 0.000 1.692 305 M HN 0.312 nan 8.290 nan 0.000 0.444 306 E N 3.320 123.400 120.200 -0.200 0.000 2.186 306 E HA 0.585 4.936 4.350 0.001 0.000 0.255 306 E C -2.979 173.483 176.600 -0.230 0.000 0.881 306 E CA -1.935 54.382 56.400 -0.139 0.000 0.752 306 E CB 0.624 30.294 29.700 -0.050 0.000 1.176 306 E HN 0.334 nan 8.360 nan 0.000 0.421 307 P HA 0.155 nan 4.420 nan 0.000 0.270 307 P C -0.041 177.225 177.300 -0.057 0.000 1.223 307 P CA -0.103 62.889 63.100 -0.181 0.000 0.785 307 P CB 0.508 32.178 31.700 -0.051 0.000 0.923 308 Y N -0.233 120.188 120.300 0.202 0.000 2.365 308 Y HA 0.102 4.652 4.550 0.001 0.000 0.293 308 Y C 0.925 176.984 175.900 0.266 0.000 1.119 308 Y CA 0.608 58.825 58.100 0.196 0.000 1.203 308 Y CB -0.121 38.421 38.460 0.136 0.000 1.026 308 Y HN 0.121 nan 8.280 nan 0.000 0.549 309 L N 0.547 122.054 121.223 0.473 0.000 2.307 309 L HA 0.301 4.642 4.340 0.001 0.000 0.284 309 L C -1.161 176.027 176.870 0.529 0.000 1.023 309 L CA -1.073 54.029 54.840 0.436 0.000 0.810 309 L CB 0.743 43.016 42.059 0.357 0.000 1.231 309 L HN 0.099 nan 8.230 nan 0.000 0.423 310 H N 5.456 124.641 119.070 0.192 0.000 2.643 310 H HA 0.394 4.951 4.556 0.001 0.000 0.259 310 H C 0.371 175.778 175.328 0.131 0.000 1.298 310 H CA -0.320 55.822 56.048 0.156 0.000 1.301 310 H CB 0.826 30.622 29.762 0.058 0.000 1.422 310 H HN 0.382 nan 8.280 nan 0.000 0.521 311 M N 0.685 120.429 119.600 0.239 0.000 2.306 311 M HA 0.308 4.789 4.480 0.001 0.000 0.292 311 M C 1.054 177.432 176.300 0.130 0.000 1.018 311 M CA 0.098 55.493 55.300 0.159 0.000 1.007 311 M CB -0.111 32.559 32.600 0.116 0.000 1.510 311 M HN 0.609 nan 8.290 nan 0.000 0.537 312 A N 1.388 124.297 122.820 0.148 0.000 2.822 312 A HA -0.218 4.103 4.320 0.001 0.000 0.287 312 A C 0.274 177.934 177.584 0.126 0.000 1.479 312 A CA 0.766 52.873 52.037 0.116 0.000 0.779 312 A CB -2.246 16.794 19.000 0.067 0.000 1.022 312 A HN 0.557 nan 8.150 nan 0.000 0.532 313 M N -0.906 118.807 119.600 0.189 0.000 2.250 313 M HA 0.497 4.978 4.480 0.001 0.000 0.344 313 M C 1.325 177.738 176.300 0.188 0.000 1.150 313 M CA 0.532 55.908 55.300 0.127 0.000 1.147 313 M CB 0.828 33.404 32.600 -0.040 0.000 1.498 313 M HN 0.501 nan 8.290 nan 0.000 0.461 314 R N 1.475 122.042 120.500 0.112 0.000 2.521 314 R HA 0.168 4.508 4.340 0.001 0.000 0.436 314 R C -0.013 176.329 176.300 0.070 0.000 0.917 314 R CA -0.268 55.894 56.100 0.103 0.000 1.080 314 R CB -0.380 29.959 30.300 0.067 0.000 1.530 314 R HN 0.605 nan 8.270 nan 0.000 0.596 315 L N 0.694 121.952 121.223 0.058 0.000 2.102 315 L HA 0.397 4.737 4.340 0.001 0.000 0.202 315 L C 0.993 177.893 176.870 0.050 0.000 1.076 315 L CA 2.424 57.289 54.840 0.042 0.000 0.761 315 L CB -0.128 41.944 42.059 0.022 0.000 0.921 315 L HN 0.569 nan 8.230 nan 0.000 0.444 316 G N -0.851 107.984 108.800 0.059 0.000 2.508 316 G HA2 -0.256 3.704 3.960 0.001 0.000 0.220 316 G HA3 -0.256 3.704 3.960 0.001 0.000 0.220 316 G C 0.287 175.216 174.900 0.050 0.000 1.287 316 G CA 0.039 45.176 45.100 0.061 0.000 0.916 316 G HN 0.464 nan 8.290 nan 0.000 0.574 317 E N -1.696 118.535 120.200 0.052 0.000 3.975 317 E HA -0.250 4.100 4.350 0.001 0.000 0.342 317 E C 1.601 178.235 176.600 0.058 0.000 0.677 317 E CA 2.049 58.480 56.400 0.051 0.000 1.238 317 E CB -1.581 28.144 29.700 0.041 0.000 1.665 317 E HN 2.786 nan 8.360 nan 0.000 0.429 318 G N -0.156 108.682 108.800 0.063 0.000 2.144 318 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 318 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 318 G C 0.837 175.773 174.900 0.060 0.000 0.988 318 G CA 1.092 46.237 45.100 0.076 0.000 0.659 318 G HN 0.734 nan 8.290 nan 0.000 0.522 319 S N -0.423 115.295 115.700 0.030 0.000 2.382 319 S HA 0.067 4.537 4.470 0.001 0.000 0.228 319 S C 2.487 177.061 174.600 -0.045 0.000 1.027 319 S CA 1.811 60.007 58.200 -0.007 0.000 0.991 319 S CB -0.675 62.509 63.200 -0.027 0.000 0.823 319 S HN 1.520 nan 8.310 nan 0.000 0.469 320 G N 1.589 110.331 108.800 -0.097 0.000 2.402 320 G HA2 0.114 4.075 3.960 0.001 0.000 0.216 320 G HA3 0.114 4.075 3.960 0.001 0.000 0.216 320 G C 1.672 176.628 174.900 0.093 0.000 1.162 320 G CA 0.762 45.766 45.100 -0.160 0.000 0.777 320 G HN 0.748 nan 8.290 nan 0.000 0.539 321 A N 1.350 124.250 122.820 0.134 0.000 1.883 321 A HA 0.171 4.491 4.320 0.001 0.000 0.217 321 A C 2.833 180.481 177.584 0.107 0.000 1.186 321 A CA 2.489 54.612 52.037 0.144 0.000 0.624 321 A CB -0.901 18.181 19.000 0.137 0.000 0.822 321 A HN 0.814 nan 8.150 nan 0.000 0.444 322 A N -0.721 122.145 122.820 0.076 0.000 1.902 322 A HA -0.055 4.266 4.320 0.001 0.000 0.217 322 A C 2.129 179.743 177.584 0.050 0.000 1.181 322 A CA 1.733 53.805 52.037 0.058 0.000 0.623 322 A CB -0.635 18.391 19.000 0.044 0.000 0.818 322 A HN 0.713 nan 8.150 nan 0.000 0.443 323 L N -0.582 120.667 121.223 0.043 0.000 2.191 323 L HA -0.013 4.328 4.340 0.001 0.000 0.212 323 L C 2.401 179.311 176.870 0.067 0.000 1.103 323 L CA 1.895 56.759 54.840 0.041 0.000 0.769 323 L CB -0.358 41.710 42.059 0.016 0.000 0.908 323 L HN 0.324 nan 8.230 nan 0.000 0.438 324 A N -1.578 121.300 122.820 0.097 0.000 2.218 324 A HA 0.017 4.338 4.320 0.001 0.000 0.209 324 A C 2.125 179.753 177.584 0.073 0.000 1.168 324 A CA 0.603 52.709 52.037 0.114 0.000 0.804 324 A CB -0.457 18.660 19.000 0.195 0.000 0.834 324 A HN 0.458 nan 8.150 nan 0.000 0.482 325 M N 0.088 119.725 119.600 0.062 0.000 2.149 325 M HA -0.119 4.362 4.480 0.001 0.000 0.261 325 M C -0.776 175.536 176.300 0.020 0.000 1.064 325 M CA 1.782 57.107 55.300 0.041 0.000 1.102 325 M CB -1.145 31.476 32.600 0.035 0.000 1.369 325 M HN 0.163 nan 8.290 nan 0.000 0.408 326 P HA -0.068 nan 4.420 nan 0.000 0.222 326 P C 1.280 178.575 177.300 -0.007 0.000 1.147 326 P CA 1.213 64.318 63.100 0.008 0.000 0.790 326 P CB -0.215 31.493 31.700 0.013 0.000 0.780 327 I N -1.375 119.182 120.570 -0.022 0.000 2.286 327 I HA -0.167 4.004 4.170 0.001 0.000 0.245 327 I C 2.167 178.232 176.117 -0.088 0.000 1.104 327 I CA 1.098 62.350 61.300 -0.079 0.000 1.397 327 I CB -0.578 37.337 38.000 -0.141 0.000 1.072 327 I HN -0.188 nan 8.210 nan 0.000 0.417 328 V N 0.777 120.660 119.914 -0.052 0.000 2.358 328 V HA -0.254 3.867 4.120 0.001 0.000 0.246 328 V C 2.301 178.388 176.094 -0.012 0.000 1.047 328 V CA 1.831 64.112 62.300 -0.032 0.000 1.035 328 V CB -0.652 31.172 31.823 0.003 0.000 0.658 328 V HN 0.437 nan 8.190 nan 0.000 0.452 329 E N 0.352 120.550 120.200 -0.002 0.000 2.153 329 E HA -0.174 4.177 4.350 0.001 0.000 0.194 329 E C 2.313 178.927 176.600 0.024 0.000 0.988 329 E CA 1.177 57.585 56.400 0.013 0.000 0.811 329 E CB -0.298 29.409 29.700 0.011 0.000 0.746 329 E HN 0.614 nan 8.360 nan 0.000 0.466 330 A N 1.631 124.455 122.820 0.006 0.000 1.902 330 A HA -0.107 4.213 4.320 0.001 0.000 0.217 330 A C 2.415 180.015 177.584 0.026 0.000 1.181 330 A CA 1.594 53.637 52.037 0.011 0.000 0.623 330 A CB -0.547 18.447 19.000 -0.010 0.000 0.818 330 A HN 0.290 nan 8.150 nan 0.000 0.443 331 A N -1.020 121.805 122.820 0.008 0.000 1.972 331 A HA -0.150 4.171 4.320 0.001 0.000 0.219 331 A C 2.263 179.897 177.584 0.082 0.000 1.169 331 A CA 1.690 53.742 52.037 0.025 0.000 0.635 331 A CB -1.147 17.843 19.000 -0.015 0.000 0.810 331 A HN 0.620 nan 8.150 nan 0.000 0.446 332 C N -1.159 118.195 119.300 0.090 0.000 2.466 332 C HA 0.168 4.629 4.460 0.001 0.000 0.278 332 C C 3.286 178.448 174.990 0.286 0.000 1.288 332 C CA 0.488 59.618 59.018 0.188 0.000 1.722 332 C CB -1.284 26.554 27.740 0.163 0.000 2.017 332 C HN 0.709 nan 8.230 nan 0.000 0.488 333 A N 0.689 123.616 122.820 0.178 0.000 1.902 333 A HA -0.243 4.078 4.320 0.001 0.000 0.217 333 A C 2.226 179.902 177.584 0.152 0.000 1.181 333 A CA 2.065 54.197 52.037 0.160 0.000 0.623 333 A CB -0.769 18.285 19.000 0.089 0.000 0.818 333 A HN 0.647 nan 8.150 nan 0.000 0.443 334 M N -1.651 118.022 119.600 0.121 0.000 2.065 334 M HA -0.186 4.294 4.480 0.001 0.000 0.259 334 M C 2.119 178.482 176.300 0.105 0.000 1.071 334 M CA 2.539 57.893 55.300 0.090 0.000 1.109 334 M CB -0.394 32.249 32.600 0.072 0.000 1.313 334 M HN 0.416 nan 8.290 nan 0.000 0.408 335 F N 0.594 120.534 119.950 -0.017 0.000 2.120 335 F HA -0.302 4.225 4.527 0.001 0.000 0.300 335 F C 2.312 178.062 175.800 -0.084 0.000 1.095 335 F CA 2.117 60.070 58.000 -0.077 0.000 1.249 335 F CB -0.379 38.485 39.000 -0.227 0.000 0.995 335 F HN 0.339 nan 8.300 nan 0.000 0.480 336 H N -1.039 118.189 119.070 0.264 0.000 2.431 336 H HA 0.123 4.680 4.556 0.001 0.000 0.295 336 H C 1.394 176.764 175.328 0.071 0.000 1.038 336 H CA 1.496 57.638 56.048 0.156 0.000 1.360 336 H CB -0.384 29.483 29.762 0.176 0.000 1.433 336 H HN 0.427 nan 8.280 nan 0.000 0.536 337 N N -0.092 118.710 118.700 0.169 0.000 2.325 337 N HA 0.088 4.829 4.740 0.001 0.000 0.182 337 N C 0.286 175.820 175.510 0.040 0.000 1.088 337 N CA -0.182 52.925 53.050 0.095 0.000 0.879 337 N CB 0.724 39.262 38.487 0.085 0.000 0.983 337 N HN 0.045 nan 8.380 nan 0.000 0.471 338 M N 1.186 120.793 119.600 0.011 0.000 2.240 338 M HA 0.143 4.624 4.480 0.001 0.000 0.333 338 M C 1.046 177.318 176.300 -0.048 0.000 1.110 338 M CA -0.233 55.051 55.300 -0.027 0.000 1.173 338 M CB 0.664 33.231 32.600 -0.056 0.000 1.458 338 M HN 0.098 nan 8.290 nan 0.000 0.458 339 G N 1.556 110.329 108.800 -0.045 0.000 2.616 339 G HA2 0.329 4.289 3.960 0.001 0.000 0.268 339 G HA3 0.329 4.289 3.960 0.001 0.000 0.268 339 G C -0.895 173.954 174.900 -0.085 0.000 1.213 339 G CA -0.568 44.503 45.100 -0.049 0.000 0.926 339 G HN 0.738 nan 8.290 nan 0.000 0.523 340 E N -0.436 119.719 120.200 -0.076 0.000 2.195 340 E HA 0.281 4.632 4.350 0.001 0.000 0.271 340 E C 1.113 177.673 176.600 -0.067 0.000 0.923 340 E CA -0.666 55.676 56.400 -0.095 0.000 0.790 340 E CB 2.486 32.132 29.700 -0.091 0.000 1.155 340 E HN 0.292 nan 8.360 nan 0.000 0.402 341 L N 1.619 122.798 121.223 -0.072 0.000 2.013 341 L HA -0.286 4.054 4.340 0.001 0.000 0.212 341 L C 2.302 179.148 176.870 -0.039 0.000 1.073 341 L CA 1.716 56.525 54.840 -0.052 0.000 0.753 341 L CB -0.433 41.594 42.059 -0.053 0.000 0.890 341 L HN 0.714 nan 8.230 nan 0.000 0.432 342 A N -0.198 122.598 122.820 -0.040 0.000 1.940 342 A HA -0.184 4.136 4.320 0.001 0.000 0.219 342 A C 2.420 179.991 177.584 -0.023 0.000 1.176 342 A CA 1.719 53.739 52.037 -0.028 0.000 0.631 342 A CB -0.651 18.333 19.000 -0.026 0.000 0.814 342 A HN 0.442 nan 8.150 nan 0.000 0.446 343 A N -1.337 121.468 122.820 -0.025 0.000 2.168 343 A HA 0.102 4.423 4.320 0.001 0.000 0.215 343 A C 2.118 179.692 177.584 -0.017 0.000 1.152 343 A CA 1.620 53.646 52.037 -0.019 0.000 0.716 343 A CB -0.344 18.645 19.000 -0.019 0.000 0.794 343 A HN 0.388 nan 8.150 nan 0.000 0.465 344 S N -0.958 114.730 115.700 -0.020 0.000 2.524 344 S HA 0.098 4.568 4.470 0.001 0.000 0.215 344 S C 0.395 174.986 174.600 -0.015 0.000 0.986 344 S CA 0.251 58.441 58.200 -0.018 0.000 0.911 344 S CB -0.217 62.971 63.200 -0.020 0.000 0.805 344 S HN 0.795 nan 8.310 nan 0.000 0.501 345 N N 0.259 118.950 118.700 -0.016 0.000 2.850 345 N HA -0.144 4.596 4.740 0.001 0.000 0.249 345 N C -0.703 174.798 175.510 -0.015 0.000 1.060 345 N CA 0.429 53.471 53.050 -0.014 0.000 0.825 345 N CB -1.465 37.016 38.487 -0.011 0.000 1.132 345 N HN 0.365 nan 8.380 nan 0.000 0.564 346 I N 1.124 121.683 120.570 -0.018 0.000 2.474 346 I HA 0.271 4.442 4.170 0.001 0.000 0.287 346 I C 0.321 176.426 176.117 -0.019 0.000 1.048 346 I CA -0.664 60.625 61.300 -0.018 0.000 1.383 346 I CB 0.986 38.974 38.000 -0.021 0.000 1.412 346 I HN -0.190 nan 8.210 nan 0.000 0.531 347 V N 7.315 127.219 119.914 -0.016 0.000 2.409 347 V HA 0.485 4.606 4.120 0.001 0.000 0.290 347 V C -0.338 175.747 176.094 -0.015 0.000 1.017 347 V CA -0.591 61.700 62.300 -0.016 0.000 0.841 347 V CB 1.120 32.936 31.823 -0.013 0.000 1.003 347 V HN 0.460 nan 8.190 nan 0.000 0.426 348 L N 5.426 126.639 121.223 -0.017 0.000 2.365 348 L HA 0.667 5.008 4.340 0.001 0.000 0.273 348 L C -2.153 174.708 176.870 -0.014 0.000 1.000 348 L CA -1.759 53.071 54.840 -0.015 0.000 0.819 348 L CB 2.154 44.203 42.059 -0.017 0.000 1.284 348 L HN 0.438 nan 8.230 nan 0.000 0.418 349 P HA 0.200 nan 4.420 nan 0.000 0.267 349 P C 0.227 177.522 177.300 -0.009 0.000 1.209 349 P CA -0.012 63.083 63.100 -0.009 0.000 0.763 349 P CB 0.314 32.010 31.700 -0.007 0.000 0.816 350 E N 0.000 120.195 120.200 -0.009 0.000 2.725 350 E HA 0.000 4.351 4.350 0.001 0.000 0.291 350 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 350 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440