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 1zyr_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.606 176.600 0.010 0.000 0.988 74 K CA 0.000 56.293 56.287 0.010 0.000 0.838 74 K CB 0.000 32.505 32.500 0.009 0.000 1.064 75 I N 2.409 122.985 120.570 0.010 0.000 2.749 75 I HA -0.376 3.794 4.170 -0.000 0.000 0.127 75 I C 1.653 177.777 176.117 0.012 0.000 0.884 75 I CA 0.712 62.018 61.300 0.010 0.000 2.785 75 I CB -0.562 37.442 38.000 0.006 0.000 0.570 75 I HN 0.817 nan 8.210 nan 0.000 0.352 76 S N 4.033 119.743 115.700 0.016 0.000 2.557 76 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 76 S C 1.779 176.388 174.600 0.014 0.000 1.092 76 S CA 1.657 59.868 58.200 0.018 0.000 1.310 76 S CB -0.823 62.392 63.200 0.024 0.000 1.147 76 S HN 0.811 nan 8.310 nan 0.000 0.402 77 T N 2.878 117.446 114.554 0.023 0.000 2.708 77 T HA -0.345 4.005 4.350 -0.000 0.000 0.227 77 T C 2.122 176.818 174.700 -0.007 0.000 1.277 77 T CA 3.121 65.238 62.100 0.028 0.000 1.075 77 T CB -1.893 67.000 68.868 0.041 0.000 0.791 77 T HN 0.812 nan 8.240 nan 0.000 0.495 78 S N 1.615 117.311 115.700 -0.006 0.000 2.356 78 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 78 S C 1.806 176.405 174.600 -0.002 0.000 1.032 78 S CA 1.607 59.802 58.200 -0.009 0.000 1.005 78 S CB -0.640 62.560 63.200 -0.000 0.000 0.867 78 S HN 0.605 nan 8.310 nan 0.000 0.449 79 D N 3.104 123.509 120.400 0.009 0.000 2.108 79 D HA -0.059 4.581 4.640 -0.000 0.000 0.190 79 D C -0.708 175.601 176.300 0.015 0.000 0.995 79 D CA 1.694 55.711 54.000 0.028 0.000 0.834 79 D CB -1.477 39.338 40.800 0.024 0.000 0.967 79 D HN 0.279 nan 8.370 nan 0.000 0.446 80 P HA -0.112 nan 4.420 nan 0.000 0.214 80 P C 1.906 178.954 177.300 -0.420 0.000 1.163 80 P CA 1.213 64.213 63.100 -0.165 0.000 0.883 80 P CB -0.050 31.530 31.700 -0.199 0.000 0.788 81 V N -0.256 119.451 119.914 -0.344 0.000 2.453 81 V HA -0.269 3.850 4.120 -0.000 0.000 0.252 81 V C 2.595 178.638 176.094 -0.085 0.000 1.068 81 V CA 1.957 64.095 62.300 -0.270 0.000 1.070 81 V CB -1.070 30.701 31.823 -0.086 0.000 0.664 81 V HN 0.092 nan 8.190 nan 0.000 0.461 82 R N -0.313 120.187 120.500 0.000 0.000 2.052 82 R HA -0.129 4.211 4.340 -0.000 0.000 0.224 82 R C 2.516 178.995 176.300 0.300 0.000 1.149 82 R CA 1.458 57.632 56.100 0.123 0.000 0.962 82 R CB -0.297 30.107 30.300 0.175 0.000 0.856 82 R HN 0.542 nan 8.270 nan 0.000 0.433 83 Q N -0.501 119.466 119.800 0.278 0.000 2.173 83 Q HA -0.240 4.099 4.340 -0.000 0.000 0.208 83 Q C 1.588 177.823 176.000 0.391 0.000 0.989 83 Q CA 2.037 58.026 55.803 0.310 0.000 0.872 83 Q CB -0.169 28.701 28.738 0.221 0.000 0.909 83 Q HN 0.540 nan 8.270 nan 0.000 0.420 84 Y N -0.049 120.323 120.300 0.121 0.000 2.070 84 Y HA -0.255 4.295 4.550 -0.000 0.000 0.279 84 Y C 2.200 178.152 175.900 0.086 0.000 1.134 84 Y CA 0.798 58.952 58.100 0.091 0.000 1.113 84 Y CB -0.165 38.340 38.460 0.074 0.000 0.981 84 Y HN 0.111 nan 8.280 nan 0.000 0.487 85 L N -0.630 120.738 121.223 0.241 0.000 2.189 85 L HA -0.292 4.048 4.340 -0.000 0.000 0.214 85 L C 2.264 179.161 176.870 0.045 0.000 1.097 85 L CA 1.034 55.930 54.840 0.094 0.000 0.764 85 L CB -0.740 41.320 42.059 0.002 0.000 0.900 85 L HN 0.441 nan 8.230 nan 0.000 0.436 86 H N 0.209 119.339 119.070 0.100 0.000 2.389 86 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 86 H C 1.767 177.134 175.328 0.065 0.000 1.081 86 H CA 1.443 57.535 56.048 0.073 0.000 1.345 86 H CB 0.348 30.152 29.762 0.070 0.000 1.393 86 H HN 0.501 nan 8.280 nan 0.000 0.520 87 E N -0.445 119.871 120.200 0.193 0.000 2.460 87 E HA 0.080 4.430 4.350 -0.000 0.000 0.200 87 E C 1.925 178.579 176.600 0.090 0.000 1.011 87 E CA -0.153 56.320 56.400 0.121 0.000 0.912 87 E CB 0.738 30.498 29.700 0.101 0.000 0.953 87 E HN 0.369 nan 8.360 nan 0.000 0.494 88 I N 0.443 121.072 120.570 0.098 0.000 2.270 88 I HA -0.047 4.123 4.170 -0.000 0.000 0.239 88 I C 2.415 178.568 176.117 0.059 0.000 1.080 88 I CA 0.919 62.265 61.300 0.077 0.000 1.383 88 I CB -0.337 37.723 38.000 0.099 0.000 1.097 88 I HN 0.088 nan 8.210 nan 0.000 0.420 89 G N -0.103 108.727 108.800 0.051 0.000 2.527 89 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 89 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 89 G C 1.487 176.405 174.900 0.030 0.000 1.117 89 G CA 0.499 45.614 45.100 0.025 0.000 0.759 89 G HN 0.442 nan 8.290 nan 0.000 0.556 90 Q N -1.293 118.534 119.800 0.046 0.000 2.316 90 Q HA 0.192 4.532 4.340 -0.000 0.000 0.235 90 Q C 0.227 176.245 176.000 0.030 0.000 0.863 90 Q CA 0.120 55.949 55.803 0.042 0.000 0.939 90 Q CB 1.441 30.215 28.738 0.060 0.000 1.108 90 Q HN 0.322 nan 8.270 nan 0.000 0.522 91 V N 2.024 121.959 119.914 0.035 0.000 2.647 91 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 91 V C -2.540 173.569 176.094 0.025 0.000 1.162 91 V CA -1.143 61.169 62.300 0.020 0.000 1.248 91 V CB 0.284 32.123 31.823 0.026 0.000 1.508 91 V HN 0.040 nan 8.190 nan 0.000 0.647 92 P HA 0.368 nan 4.420 nan 0.000 0.274 92 P C -0.439 176.876 177.300 0.025 0.000 1.246 92 P CA -0.127 62.993 63.100 0.033 0.000 0.795 92 P CB 1.021 32.741 31.700 0.033 0.000 1.006 93 L N 1.393 122.638 121.223 0.035 0.000 2.334 93 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 93 L C 0.085 176.977 176.870 0.037 0.000 1.014 93 L CA -1.298 53.560 54.840 0.029 0.000 0.815 93 L CB 1.278 43.356 42.059 0.031 0.000 1.268 93 L HN 0.259 nan 8.230 nan 0.000 0.428 94 L N 2.058 123.298 121.223 0.027 0.000 2.540 94 L HA -0.015 4.325 4.340 -0.000 0.000 0.276 94 L C 1.295 178.196 176.870 0.052 0.000 1.212 94 L CA 0.772 55.632 54.840 0.034 0.000 0.893 94 L CB 1.229 43.303 42.059 0.025 0.000 1.138 94 L HN 0.778 nan 8.230 nan 0.000 0.491 95 T N 5.696 120.285 114.554 0.058 0.000 2.848 95 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 95 T C 1.508 176.262 174.700 0.090 0.000 1.081 95 T CA 1.702 63.847 62.100 0.075 0.000 1.125 95 T CB 0.138 69.045 68.868 0.066 0.000 0.848 95 T HN 0.597 nan 8.240 nan 0.000 0.503 96 L N -1.635 119.634 121.223 0.078 0.000 3.821 96 L HA 0.240 4.580 4.340 -0.000 0.000 0.188 96 L C 2.077 178.993 176.870 0.077 0.000 1.156 96 L CA -0.299 54.596 54.840 0.090 0.000 0.888 96 L CB -0.327 41.779 42.059 0.080 0.000 1.614 96 L HN -0.186 nan 8.230 nan 0.000 0.671 97 E N 1.423 121.658 120.200 0.058 0.000 2.223 97 E HA -0.341 4.009 4.350 -0.000 0.000 0.249 97 E C 1.594 178.212 176.600 0.029 0.000 1.008 97 E CA 2.539 58.964 56.400 0.042 0.000 0.975 97 E CB -0.412 29.304 29.700 0.027 0.000 0.901 97 E HN 0.415 nan 8.360 nan 0.000 0.537 98 E N 0.217 120.426 120.200 0.014 0.000 2.187 98 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 98 E C 2.197 178.790 176.600 -0.013 0.000 1.004 98 E CA 1.250 57.647 56.400 -0.006 0.000 0.813 98 E CB -0.172 29.522 29.700 -0.011 0.000 0.736 98 E HN 0.415 nan 8.360 nan 0.000 0.468 99 E N 0.373 120.579 120.200 0.009 0.000 2.046 99 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 99 E C 2.280 178.885 176.600 0.009 0.000 0.982 99 E CA 1.033 57.427 56.400 -0.010 0.000 0.800 99 E CB 0.091 29.818 29.700 0.046 0.000 0.756 99 E HN 0.117 nan 8.360 nan 0.000 0.449 100 V N 1.634 121.591 119.914 0.072 0.000 2.626 100 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 100 V C 2.317 178.398 176.094 -0.021 0.000 1.067 100 V CA 1.805 64.173 62.300 0.113 0.000 1.081 100 V CB -0.470 31.455 31.823 0.170 0.000 0.686 100 V HN 0.299 nan 8.190 nan 0.000 0.468 101 E N 0.433 120.611 120.200 -0.037 0.000 2.015 101 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 101 E C 2.282 178.804 176.600 -0.131 0.000 0.991 101 E CA 1.357 57.709 56.400 -0.081 0.000 0.802 101 E CB -0.171 29.501 29.700 -0.047 0.000 0.759 101 E HN 0.528 nan 8.360 nan 0.000 0.447 102 L N 0.857 122.018 121.223 -0.104 0.000 2.013 102 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 102 L C 2.777 179.546 176.870 -0.168 0.000 1.073 102 L CA 1.308 56.080 54.840 -0.113 0.000 0.753 102 L CB -0.668 41.332 42.059 -0.098 0.000 0.890 102 L HN 0.287 nan 8.230 nan 0.000 0.432 103 A N 0.106 122.814 122.820 -0.188 0.000 1.859 103 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 103 A C 2.424 179.762 177.584 -0.410 0.000 1.209 103 A CA 2.344 54.245 52.037 -0.227 0.000 0.639 103 A CB -0.872 18.056 19.000 -0.120 0.000 0.835 103 A HN 0.390 nan 8.150 nan 0.000 0.450 104 R N 0.002 120.076 120.500 -0.710 0.000 2.133 104 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 104 R C 1.732 177.803 176.300 -0.381 0.000 1.151 104 R CA 1.991 57.592 56.100 -0.832 0.000 0.971 104 R CB -0.260 29.566 30.300 -0.791 0.000 0.866 104 R HN 0.588 nan 8.270 nan 0.000 0.447 105 K N -0.283 119.960 120.400 -0.263 0.000 2.486 105 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 105 K C 1.695 178.221 176.600 -0.125 0.000 1.033 105 K CA 0.487 56.679 56.287 -0.157 0.000 1.004 105 K CB 0.493 32.925 32.500 -0.113 0.000 0.798 105 K HN 0.094 nan 8.250 nan 0.000 0.495 106 V N 0.624 120.451 119.914 -0.145 0.000 2.575 106 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 106 V C 2.130 178.172 176.094 -0.085 0.000 1.045 106 V CA 1.157 63.397 62.300 -0.100 0.000 1.065 106 V CB -0.010 31.756 31.823 -0.095 0.000 0.717 106 V HN 0.276 nan 8.190 nan 0.000 0.467 107 E N 0.440 120.569 120.200 -0.118 0.000 2.046 107 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 107 E C 2.060 178.627 176.600 -0.055 0.000 0.982 107 E CA 1.040 57.392 56.400 -0.081 0.000 0.800 107 E CB 0.062 29.707 29.700 -0.091 0.000 0.756 107 E HN 0.475 nan 8.360 nan 0.000 0.449 108 E N -0.024 120.128 120.200 -0.081 0.000 2.463 108 E HA -0.083 4.266 4.350 -0.000 0.000 0.201 108 E C 1.345 177.939 176.600 -0.011 0.000 1.045 108 E CA 0.988 57.362 56.400 -0.043 0.000 0.872 108 E CB -0.310 29.344 29.700 -0.078 0.000 0.797 108 E HN 0.356 nan 8.360 nan 0.000 0.538 109 G N 0.500 109.286 108.800 -0.023 0.000 2.473 109 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 109 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 109 G C 1.534 176.445 174.900 0.017 0.000 1.211 109 G CA 0.649 45.747 45.100 -0.004 0.000 0.813 109 G HN 0.363 nan 8.290 nan 0.000 0.541 110 M N 0.486 120.089 119.600 0.004 0.000 2.073 110 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 110 M C 2.402 178.718 176.300 0.027 0.000 1.070 110 M CA 2.163 57.469 55.300 0.010 0.000 1.103 110 M CB -0.504 32.097 32.600 0.002 0.000 1.321 110 M HN 0.333 nan 8.290 nan 0.000 0.405 111 E N 0.165 120.385 120.200 0.033 0.000 2.086 111 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 111 E C 1.969 178.629 176.600 0.101 0.000 1.012 111 E CA 1.696 58.130 56.400 0.056 0.000 0.812 111 E CB -0.261 29.477 29.700 0.063 0.000 0.743 111 E HN 0.713 nan 8.360 nan 0.000 0.453 112 A N 1.341 124.253 122.820 0.154 0.000 1.835 112 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 112 A C 2.194 179.851 177.584 0.122 0.000 1.199 112 A CA 1.463 53.678 52.037 0.296 0.000 0.615 112 A CB -0.831 18.331 19.000 0.269 0.000 0.838 112 A HN 0.187 nan 8.150 nan 0.000 0.444 113 I N -0.299 120.314 120.570 0.072 0.000 2.185 113 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 113 I C 2.407 178.516 176.117 -0.012 0.000 1.088 113 I CA 1.830 63.144 61.300 0.023 0.000 1.347 113 I CB -0.469 37.539 38.000 0.013 0.000 1.041 113 I HN 0.348 nan 8.210 nan 0.000 0.415 114 K N 0.721 121.116 120.400 -0.009 0.000 2.211 114 K HA -0.193 4.126 4.320 -0.000 0.000 0.204 114 K C 2.047 178.606 176.600 -0.069 0.000 1.047 114 K CA 1.255 57.525 56.287 -0.028 0.000 0.935 114 K CB -0.086 32.406 32.500 -0.013 0.000 0.728 114 K HN 0.384 nan 8.250 nan 0.000 0.452 115 K N 0.428 120.759 120.400 -0.115 0.000 2.262 115 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 115 K C 2.088 178.558 176.600 -0.217 0.000 1.049 115 K CA 0.197 56.351 56.287 -0.222 0.000 0.979 115 K CB 0.151 32.374 32.500 -0.460 0.000 0.773 115 K HN 0.039 nan 8.250 nan 0.000 0.474 116 L N 1.043 122.175 121.223 -0.152 0.000 1.994 116 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 116 L C 2.543 179.355 176.870 -0.097 0.000 1.071 116 L CA 1.688 56.464 54.840 -0.106 0.000 0.745 116 L CB -0.741 41.295 42.059 -0.037 0.000 0.892 116 L HN 0.256 nan 8.230 nan 0.000 0.431 117 S N -0.570 115.085 115.700 -0.074 0.000 2.374 117 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 117 S C 1.668 176.223 174.600 -0.076 0.000 1.037 117 S CA 1.524 59.688 58.200 -0.061 0.000 1.024 117 S CB -0.543 62.630 63.200 -0.045 0.000 0.861 117 S HN 0.472 nan 8.310 nan 0.000 0.456 118 E N 1.558 121.701 120.200 -0.095 0.000 2.005 118 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 118 E C 1.898 178.425 176.600 -0.122 0.000 1.010 118 E CA 1.601 57.941 56.400 -0.100 0.000 0.825 118 E CB -0.472 29.161 29.700 -0.112 0.000 0.769 118 E HN 0.615 nan 8.360 nan 0.000 0.456 119 I N 1.148 121.611 120.570 -0.179 0.000 3.294 119 I HA -0.141 4.029 4.170 -0.000 0.000 0.287 119 I C 0.890 176.908 176.117 -0.165 0.000 1.328 119 I CA 0.753 61.912 61.300 -0.235 0.000 1.375 119 I CB -0.316 37.434 38.000 -0.415 0.000 1.045 119 I HN 0.070 nan 8.210 nan 0.000 0.522 120 T N -1.233 113.253 114.554 -0.112 0.000 3.186 120 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 120 T C 1.327 175.993 174.700 -0.056 0.000 0.915 120 T CA 0.147 62.201 62.100 -0.077 0.000 0.902 120 T CB 0.923 69.752 68.868 -0.064 0.000 1.192 120 T HN 0.371 nan 8.240 nan 0.000 0.563 121 G N 2.007 110.772 108.800 -0.057 0.000 2.296 121 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.282 121 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.282 121 G C -0.182 174.698 174.900 -0.034 0.000 1.014 121 G CA 0.248 45.323 45.100 -0.042 0.000 0.812 121 G HN 0.460 nan 8.290 nan 0.000 0.508 122 L N 0.850 122.051 121.223 -0.036 0.000 2.317 122 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 122 L C 0.183 177.038 176.870 -0.026 0.000 1.024 122 L CA -0.825 53.999 54.840 -0.028 0.000 0.810 122 L CB 1.378 43.421 42.059 -0.027 0.000 1.240 122 L HN 0.071 nan 8.230 nan 0.000 0.427 123 D N 5.193 125.581 120.400 -0.020 0.000 2.425 123 D HA 0.035 4.674 4.640 -0.000 0.000 0.247 123 D C -1.571 174.720 176.300 -0.016 0.000 1.147 123 D CA -0.947 53.043 54.000 -0.017 0.000 0.879 123 D CB 1.140 41.932 40.800 -0.013 0.000 1.179 123 D HN 0.320 nan 8.370 nan 0.000 0.456 124 P HA -0.233 nan 4.420 nan 0.000 0.220 124 P C 0.987 178.281 177.300 -0.010 0.000 1.155 124 P CA 1.309 64.401 63.100 -0.013 0.000 0.880 124 P CB 0.173 31.867 31.700 -0.010 0.000 0.790 125 D N -1.077 119.318 120.400 -0.009 0.000 2.158 125 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 125 D C 1.765 178.059 176.300 -0.010 0.000 0.995 125 D CA 1.135 55.130 54.000 -0.008 0.000 0.846 125 D CB -0.853 39.943 40.800 -0.007 0.000 0.941 125 D HN 0.139 nan 8.370 nan 0.000 0.456 126 L N 0.982 122.198 121.223 -0.011 0.000 1.973 126 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 126 L C 2.668 179.531 176.870 -0.012 0.000 1.073 126 L CA 1.059 55.892 54.840 -0.012 0.000 0.746 126 L CB -0.858 41.193 42.059 -0.013 0.000 0.891 126 L HN 0.009 nan 8.230 nan 0.000 0.433 127 I N -0.250 120.313 120.570 -0.013 0.000 2.113 127 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 127 I C 2.660 178.771 176.117 -0.011 0.000 1.064 127 I CA 1.605 62.898 61.300 -0.012 0.000 1.320 127 I CB -1.356 36.637 38.000 -0.011 0.000 1.028 127 I HN 0.448 nan 8.210 nan 0.000 0.406 128 R N 0.786 121.280 120.500 -0.010 0.000 2.094 128 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 128 R C 2.226 178.518 176.300 -0.013 0.000 1.137 128 R CA 1.737 57.830 56.100 -0.011 0.000 0.943 128 R CB -0.077 30.217 30.300 -0.010 0.000 0.850 128 R HN 0.351 nan 8.270 nan 0.000 0.433 129 E N 0.213 120.406 120.200 -0.012 0.000 2.001 129 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 129 E C 2.147 178.739 176.600 -0.014 0.000 1.002 129 E CA 1.569 57.962 56.400 -0.012 0.000 0.819 129 E CB -0.501 29.193 29.700 -0.010 0.000 0.769 129 E HN 0.229 nan 8.360 nan 0.000 0.454 130 V N 1.416 121.322 119.914 -0.013 0.000 2.370 130 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 130 V C 2.581 178.664 176.094 -0.019 0.000 1.068 130 V CA 1.495 63.786 62.300 -0.014 0.000 1.061 130 V CB -0.638 31.177 31.823 -0.013 0.000 0.656 130 V HN 0.058 nan 8.190 nan 0.000 0.455 131 V N -0.623 119.279 119.914 -0.020 0.000 2.379 131 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 131 V C 2.591 178.668 176.094 -0.028 0.000 1.044 131 V CA 1.864 64.149 62.300 -0.026 0.000 1.036 131 V CB -0.655 31.155 31.823 -0.022 0.000 0.664 131 V HN 0.460 nan 8.190 nan 0.000 0.453 132 R N 0.099 120.584 120.500 -0.025 0.000 2.083 132 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 132 R C 2.437 178.722 176.300 -0.026 0.000 1.137 132 R CA 1.591 57.675 56.100 -0.027 0.000 0.951 132 R CB -0.620 29.666 30.300 -0.024 0.000 0.851 132 R HN 0.529 nan 8.270 nan 0.000 0.434 133 A N 1.400 124.208 122.820 -0.020 0.000 1.902 133 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 133 A C 1.836 179.408 177.584 -0.020 0.000 1.181 133 A CA 1.237 53.264 52.037 -0.017 0.000 0.623 133 A CB -0.240 18.754 19.000 -0.011 0.000 0.818 133 A HN 0.067 nan 8.150 nan 0.000 0.443 134 K N -0.541 119.845 120.400 -0.024 0.000 2.360 134 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 134 K C 1.371 177.953 176.600 -0.030 0.000 1.046 134 K CA 0.933 57.203 56.287 -0.028 0.000 0.940 134 K CB -0.210 32.269 32.500 -0.036 0.000 0.748 134 K HN 0.553 nan 8.250 nan 0.000 0.465 135 I N -0.493 120.057 120.570 -0.032 0.000 3.393 135 I HA -0.092 4.078 4.170 -0.000 0.000 0.250 135 I C 2.015 178.112 176.117 -0.034 0.000 1.122 135 I CA 0.361 61.640 61.300 -0.035 0.000 1.484 135 I CB -1.577 36.396 38.000 -0.045 0.000 1.468 135 I HN -0.091 nan 8.210 nan 0.000 0.461 136 L N 1.292 122.494 121.223 -0.035 0.000 1.943 136 L HA 0.303 4.643 4.340 -0.000 0.000 0.215 136 L C 1.064 177.921 176.870 -0.022 0.000 1.074 136 L CA 1.336 56.156 54.840 -0.033 0.000 0.759 136 L CB -1.832 40.207 42.059 -0.032 0.000 0.888 136 L HN 0.245 nan 8.230 nan 0.000 0.433 137 G N -1.383 107.407 108.800 -0.017 0.000 2.733 137 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 137 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 137 G C -0.437 174.459 174.900 -0.007 0.000 1.422 137 G CA 0.020 45.114 45.100 -0.011 0.000 0.942 137 G HN 0.537 nan 8.290 nan 0.000 0.510 138 S N 0.719 116.416 115.700 -0.005 0.000 2.612 138 S HA 0.321 4.791 4.470 -0.000 0.000 0.236 138 S C 2.132 176.735 174.600 0.005 0.000 1.395 138 S CA 0.732 58.930 58.200 -0.003 0.000 1.010 138 S CB -0.151 63.046 63.200 -0.005 0.000 0.829 138 S HN 1.720 nan 8.310 nan 0.000 0.491 139 A N 0.708 123.532 122.820 0.007 0.000 2.206 139 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 139 A C 2.264 179.867 177.584 0.033 0.000 1.158 139 A CA 0.758 52.807 52.037 0.022 0.000 0.761 139 A CB -0.806 18.206 19.000 0.019 0.000 0.801 139 A HN 0.793 nan 8.150 nan 0.000 0.473 140 R N -1.021 119.487 120.500 0.013 0.000 2.062 140 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 140 R C 1.639 177.960 176.300 0.036 0.000 1.136 140 R CA 1.444 57.547 56.100 0.005 0.000 0.948 140 R CB -1.115 29.178 30.300 -0.012 0.000 0.845 140 R HN 0.179 nan 8.270 nan 0.000 0.430 141 V N 1.444 121.374 119.914 0.027 0.000 3.141 141 V HA -0.031 4.089 4.120 -0.000 0.000 0.265 141 V C 1.722 177.840 176.094 0.039 0.000 1.126 141 V CA 1.271 63.589 62.300 0.029 0.000 1.141 141 V CB -0.449 31.381 31.823 0.012 0.000 0.743 141 V HN 0.319 nan 8.190 nan 0.000 0.492 142 R N -1.608 118.923 120.500 0.051 0.000 2.254 142 R HA 0.061 4.401 4.340 -0.000 0.000 0.195 142 R C 2.092 178.430 176.300 0.063 0.000 0.957 142 R CA 0.556 56.682 56.100 0.043 0.000 1.024 142 R CB -0.177 30.142 30.300 0.032 0.000 0.952 142 R HN 0.622 nan 8.270 nan 0.000 0.484 143 H N 1.319 120.386 119.070 -0.005 0.000 2.284 143 H HA 0.092 4.648 4.556 -0.000 0.000 0.314 143 H C 1.890 177.216 175.328 -0.003 0.000 1.058 143 H CA 1.330 57.376 56.048 -0.004 0.000 1.394 143 H CB 0.033 29.793 29.762 -0.004 0.000 1.431 143 H HN -0.013 nan 8.280 nan 0.000 0.537 144 I N 1.138 121.913 120.570 0.341 0.000 2.226 144 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 144 I C -0.329 175.828 176.117 0.066 0.000 1.100 144 I CA 0.815 62.248 61.300 0.220 0.000 1.374 144 I CB -1.359 36.739 38.000 0.163 0.000 1.057 144 I HN 0.324 nan 8.210 nan 0.000 0.413 145 P HA -0.087 nan 4.420 nan 0.000 0.210 145 P C 0.548 177.845 177.300 -0.005 0.000 1.189 145 P CA 1.127 64.238 63.100 0.017 0.000 0.920 145 P CB -0.134 31.576 31.700 0.017 0.000 0.782 146 G N -0.665 108.125 108.800 -0.018 0.000 2.574 146 G HA2 0.513 4.473 3.960 -0.000 0.000 0.306 146 G HA3 0.513 4.473 3.960 -0.000 0.000 0.306 146 G C -0.449 174.411 174.900 -0.068 0.000 1.334 146 G CA -0.580 44.499 45.100 -0.034 0.000 0.954 146 G HN 0.039 nan 8.290 nan 0.000 0.500 147 L N 0.701 121.866 121.223 -0.097 0.000 2.515 147 L HA -0.115 4.225 4.340 -0.000 0.000 0.313 147 L C 1.812 178.599 176.870 -0.138 0.000 1.316 147 L CA 0.480 55.226 54.840 -0.157 0.000 0.833 147 L CB 0.362 42.350 42.059 -0.118 0.000 1.055 147 L HN 0.775 nan 8.230 nan 0.000 0.577 148 K N 0.198 120.495 120.400 -0.172 0.000 2.942 148 K HA -0.099 4.221 4.320 -0.000 0.000 0.249 148 K C 0.986 177.554 176.600 -0.054 0.000 0.911 148 K CA 0.342 56.569 56.287 -0.101 0.000 1.100 148 K CB -0.087 32.360 32.500 -0.088 0.000 0.952 148 K HN 0.423 nan 8.250 nan 0.000 0.467 149 E N 1.553 121.724 120.200 -0.048 0.000 2.070 149 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 149 E C 0.411 176.997 176.600 -0.022 0.000 1.004 149 E CA 1.681 58.063 56.400 -0.031 0.000 0.805 149 E CB -0.061 29.623 29.700 -0.028 0.000 0.744 149 E HN 0.666 nan 8.360 nan 0.000 0.451 150 T N -1.678 112.865 114.554 -0.019 0.000 2.859 150 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 150 T C 0.476 175.173 174.700 -0.006 0.000 1.005 150 T CA -0.746 61.347 62.100 -0.011 0.000 1.025 150 T CB 1.307 70.169 68.868 -0.009 0.000 0.977 150 T HN -0.038 nan 8.240 nan 0.000 0.458 151 L N 4.247 125.469 121.223 -0.002 0.000 2.742 151 L HA 0.049 4.389 4.340 -0.000 0.000 0.275 151 L C 1.386 178.263 176.870 0.012 0.000 1.141 151 L CA -0.439 54.404 54.840 0.006 0.000 0.987 151 L CB -0.243 41.819 42.059 0.004 0.000 1.319 151 L HN 0.770 nan 8.230 nan 0.000 0.478 152 D N 3.087 123.502 120.400 0.024 0.000 2.170 152 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 152 D C -0.948 175.366 176.300 0.022 0.000 1.004 152 D CA 1.504 55.524 54.000 0.033 0.000 0.860 152 D CB -1.176 39.664 40.800 0.066 0.000 0.931 152 D HN 0.421 nan 8.370 nan 0.000 0.448 153 P HA 0.025 nan 4.420 nan 0.000 0.199 153 P C 1.477 178.781 177.300 0.007 0.000 1.201 153 P CA 0.402 63.509 63.100 0.012 0.000 0.880 153 P CB 0.092 31.799 31.700 0.012 0.000 0.714 154 K N -0.157 120.246 120.400 0.006 0.000 2.030 154 K HA -0.180 4.140 4.320 -0.000 0.000 0.222 154 K C 2.123 178.723 176.600 0.001 0.000 1.056 154 K CA 2.684 58.973 56.287 0.003 0.000 0.957 154 K CB -1.527 30.975 32.500 0.003 0.000 0.727 154 K HN 0.037 nan 8.250 nan 0.000 0.452 155 T N 0.682 115.237 114.554 0.001 0.000 2.624 155 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 155 T C 1.827 176.525 174.700 -0.003 0.000 1.041 155 T CA 2.330 64.429 62.100 -0.002 0.000 1.159 155 T CB -0.719 68.148 68.868 -0.003 0.000 0.863 155 T HN 0.245 nan 8.240 nan 0.000 0.434 156 V N 0.900 120.813 119.914 -0.002 0.000 2.233 156 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 156 V C 2.170 178.260 176.094 -0.006 0.000 1.050 156 V CA 1.971 64.268 62.300 -0.004 0.000 1.010 156 V CB -1.156 30.665 31.823 -0.002 0.000 0.637 156 V HN 0.475 nan 8.190 nan 0.000 0.444 157 E N 0.380 120.577 120.200 -0.004 0.000 2.085 157 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 157 E C 2.258 178.856 176.600 -0.004 0.000 0.994 157 E CA 1.738 58.136 56.400 -0.005 0.000 0.801 157 E CB -0.299 29.399 29.700 -0.003 0.000 0.743 157 E HN 0.772 nan 8.360 nan 0.000 0.453 158 E N 0.730 120.928 120.200 -0.003 0.000 2.049 158 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 158 E C 2.199 178.797 176.600 -0.004 0.000 1.007 158 E CA 1.259 57.657 56.400 -0.003 0.000 0.809 158 E CB -0.242 29.457 29.700 -0.003 0.000 0.749 158 E HN 0.296 nan 8.360 nan 0.000 0.450 159 I N 1.340 121.906 120.570 -0.006 0.000 2.163 159 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 159 I C 2.490 178.603 176.117 -0.007 0.000 1.085 159 I CA 1.155 62.450 61.300 -0.008 0.000 1.347 159 I CB -0.346 37.648 38.000 -0.010 0.000 1.044 159 I HN 0.131 nan 8.210 nan 0.000 0.408 160 D N 0.653 121.048 120.400 -0.009 0.000 2.182 160 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 160 D C 2.155 178.452 176.300 -0.005 0.000 0.986 160 D CA 1.417 55.410 54.000 -0.011 0.000 0.847 160 D CB 0.042 40.833 40.800 -0.016 0.000 0.942 160 D HN 0.449 nan 8.370 nan 0.000 0.467 161 Q N 0.195 119.994 119.800 -0.002 0.000 2.030 161 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 161 Q C 2.343 178.348 176.000 0.008 0.000 0.986 161 Q CA 1.381 57.185 55.803 0.003 0.000 0.843 161 Q CB -0.009 28.730 28.738 0.002 0.000 0.904 161 Q HN 0.263 nan 8.270 nan 0.000 0.420 162 K N 0.414 120.817 120.400 0.004 0.000 2.097 162 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 162 K C 2.114 178.723 176.600 0.014 0.000 1.049 162 K CA 0.947 57.237 56.287 0.006 0.000 0.933 162 K CB -0.132 32.366 32.500 -0.003 0.000 0.717 162 K HN 0.189 nan 8.250 nan 0.000 0.442 163 L N 1.513 122.743 121.223 0.012 0.000 2.027 163 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 163 L C 2.483 179.380 176.870 0.045 0.000 1.074 163 L CA 1.440 56.295 54.840 0.024 0.000 0.745 163 L CB -0.419 41.645 42.059 0.009 0.000 0.898 163 L HN 0.232 nan 8.230 nan 0.000 0.433 164 K N -0.290 120.129 120.400 0.032 0.000 2.288 164 K HA -0.076 4.243 4.320 -0.000 0.000 0.201 164 K C 1.949 178.584 176.600 0.058 0.000 1.048 164 K CA 1.434 57.750 56.287 0.048 0.000 0.956 164 K CB -0.286 32.230 32.500 0.027 0.000 0.746 164 K HN 0.283 nan 8.250 nan 0.000 0.461 165 S N 0.955 116.683 115.700 0.046 0.000 2.527 165 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 165 S C 0.877 175.514 174.600 0.061 0.000 0.985 165 S CA -0.393 57.833 58.200 0.044 0.000 0.921 165 S CB -0.492 62.726 63.200 0.030 0.000 0.772 165 S HN 0.193 nan 8.310 nan 0.000 0.529 166 L N 2.692 123.963 121.223 0.080 0.000 2.499 166 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 166 L C -2.157 174.794 176.870 0.135 0.000 1.195 166 L CA -1.921 52.994 54.840 0.124 0.000 0.882 166 L CB -0.040 42.106 42.059 0.146 0.000 1.133 166 L HN 0.059 nan 8.230 nan 0.000 0.483 167 P HA -0.039 nan 4.420 nan 0.000 0.270 167 P C 0.331 177.648 177.300 0.028 0.000 1.221 167 P CA -0.315 62.824 63.100 0.066 0.000 0.788 167 P CB 0.484 32.209 31.700 0.042 0.000 0.904 168 K N 1.466 121.859 120.400 -0.012 0.000 2.077 168 K HA -0.234 4.086 4.320 -0.000 0.000 0.213 168 K C 1.656 178.229 176.600 -0.046 0.000 1.051 168 K CA 2.086 58.356 56.287 -0.027 0.000 0.929 168 K CB -0.702 31.771 32.500 -0.046 0.000 0.715 168 K HN 0.521 nan 8.250 nan 0.000 0.451 169 E N -0.540 119.576 120.200 -0.142 0.000 2.160 169 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 169 E C 1.909 178.441 176.600 -0.113 0.000 0.991 169 E CA 1.355 57.627 56.400 -0.214 0.000 0.810 169 E CB -0.161 29.280 29.700 -0.432 0.000 0.742 169 E HN 0.470 nan 8.360 nan 0.000 0.466 170 H N -0.643 118.517 119.070 0.150 0.000 2.506 170 H HA 0.209 4.765 4.556 -0.000 0.000 0.289 170 H C 1.727 177.200 175.328 0.242 0.000 1.009 170 H CA 0.863 57.021 56.048 0.182 0.000 1.303 170 H CB -0.036 29.759 29.762 0.055 0.000 1.453 170 H HN 0.031 nan 8.280 nan 0.000 0.526 171 K N 1.952 122.512 120.400 0.266 0.000 2.211 171 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 171 K C 2.279 179.037 176.600 0.263 0.000 1.047 171 K CA 0.645 57.075 56.287 0.238 0.000 0.935 171 K CB 0.305 32.914 32.500 0.183 0.000 0.728 171 K HN -0.012 nan 8.250 nan 0.000 0.452 172 R N 0.009 120.616 120.500 0.178 0.000 2.133 172 R HA -0.246 4.094 4.340 -0.000 0.000 0.245 172 R C 1.665 177.986 176.300 0.034 0.000 1.137 172 R CA 2.356 58.471 56.100 0.026 0.000 0.947 172 R CB -0.701 29.550 30.300 -0.081 0.000 0.865 172 R HN 0.370 nan 8.270 nan 0.000 0.437 173 Y N 0.754 121.105 120.300 0.084 0.000 2.293 173 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 173 Y C 2.328 178.270 175.900 0.070 0.000 1.137 173 Y CA 1.004 59.145 58.100 0.069 0.000 1.202 173 Y CB -0.444 38.051 38.460 0.058 0.000 0.990 173 Y HN 0.125 nan 8.280 nan 0.000 0.537 174 L N -0.590 120.777 121.223 0.240 0.000 1.989 174 L HA -0.296 4.043 4.340 -0.000 0.000 0.211 174 L C 2.454 179.350 176.870 0.044 0.000 1.071 174 L CA 1.775 56.682 54.840 0.110 0.000 0.749 174 L CB -0.429 41.671 42.059 0.068 0.000 0.890 174 L HN 0.399 nan 8.230 nan 0.000 0.431 175 H N -0.414 118.671 119.070 0.025 0.000 2.387 175 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 175 H C 2.364 177.680 175.328 -0.019 0.000 1.090 175 H CA 1.901 57.946 56.048 -0.004 0.000 1.332 175 H CB 0.090 29.842 29.762 -0.017 0.000 1.386 175 H HN 0.439 nan 8.280 nan 0.000 0.516 176 I N 0.640 121.264 120.570 0.090 0.000 2.252 176 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 176 I C 2.878 179.005 176.117 0.018 0.000 1.102 176 I CA 0.751 62.058 61.300 0.012 0.000 1.385 176 I CB -0.295 37.665 38.000 -0.067 0.000 1.064 176 I HN 0.166 nan 8.210 nan 0.000 0.414 177 A N 1.229 124.077 122.820 0.046 0.000 1.841 177 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 177 A C 2.381 179.964 177.584 -0.002 0.000 1.199 177 A CA 1.568 53.623 52.037 0.030 0.000 0.621 177 A CB -0.581 18.444 19.000 0.043 0.000 0.835 177 A HN 0.242 nan 8.150 nan 0.000 0.445 178 R N 0.036 120.527 120.500 -0.015 0.000 2.094 178 R HA -0.143 4.196 4.340 -0.000 0.000 0.239 178 R C 1.778 178.063 176.300 -0.025 0.000 1.137 178 R CA 1.568 57.647 56.100 -0.035 0.000 0.943 178 R CB -1.052 29.205 30.300 -0.071 0.000 0.850 178 R HN 0.651 nan 8.270 nan 0.000 0.433 179 E N -0.168 120.026 120.200 -0.010 0.000 2.265 179 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 179 E C 1.947 178.534 176.600 -0.022 0.000 0.996 179 E CA 1.073 57.469 56.400 -0.007 0.000 0.832 179 E CB -0.174 29.528 29.700 0.003 0.000 0.756 179 E HN 0.514 nan 8.360 nan 0.000 0.491 180 G N 1.480 110.265 108.800 -0.026 0.000 2.424 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 180 G C 1.502 176.375 174.900 -0.044 0.000 1.202 180 G CA 0.080 45.158 45.100 -0.038 0.000 0.793 180 G HN 0.108 nan 8.290 nan 0.000 0.534 181 E N 0.867 121.043 120.200 -0.040 0.000 2.153 181 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 181 E C 2.876 179.435 176.600 -0.068 0.000 0.988 181 E CA 0.936 57.306 56.400 -0.050 0.000 0.811 181 E CB -0.298 29.376 29.700 -0.043 0.000 0.746 181 E HN 0.318 nan 8.360 nan 0.000 0.466 182 A N 1.190 123.973 122.820 -0.061 0.000 1.902 182 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 182 A C 2.409 179.939 177.584 -0.091 0.000 1.181 182 A CA 1.995 53.984 52.037 -0.080 0.000 0.623 182 A CB -0.513 18.468 19.000 -0.031 0.000 0.818 182 A HN 0.282 nan 8.150 nan 0.000 0.443 183 A N -0.130 122.666 122.820 -0.041 0.000 1.933 183 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 183 A C 2.188 179.739 177.584 -0.055 0.000 1.175 183 A CA 1.813 53.839 52.037 -0.019 0.000 0.628 183 A CB -0.492 18.484 19.000 -0.041 0.000 0.814 183 A HN 0.599 nan 8.150 nan 0.000 0.444 184 R N -0.638 119.816 120.500 -0.077 0.000 2.091 184 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 184 R C 2.199 178.441 176.300 -0.096 0.000 1.136 184 R CA 1.857 57.909 56.100 -0.079 0.000 0.959 184 R CB -0.299 29.962 30.300 -0.066 0.000 0.856 184 R HN 0.489 nan 8.270 nan 0.000 0.437 185 Q N -0.007 119.702 119.800 -0.152 0.000 2.061 185 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 185 Q C 1.227 177.092 176.000 -0.226 0.000 0.984 185 Q CA 1.460 57.124 55.803 -0.231 0.000 0.846 185 Q CB -0.359 28.152 28.738 -0.378 0.000 0.902 185 Q HN 0.614 nan 8.270 nan 0.000 0.421 186 H N -0.502 118.539 119.070 -0.047 0.000 2.645 186 H HA 0.203 4.759 4.556 -0.000 0.000 0.300 186 H C 1.317 176.607 175.328 -0.064 0.000 1.065 186 H CA 0.155 56.175 56.048 -0.046 0.000 1.173 186 H CB 0.057 29.793 29.762 -0.042 0.000 1.383 186 H HN 0.141 nan 8.280 nan 0.000 0.566 187 L N -0.657 120.566 121.223 -0.001 0.000 3.017 187 L HA 0.174 4.514 4.340 -0.000 0.000 0.265 187 L C 1.479 178.327 176.870 -0.036 0.000 1.128 187 L CA 0.296 55.093 54.840 -0.071 0.000 0.984 187 L CB 0.469 42.427 42.059 -0.168 0.000 1.464 187 L HN 0.098 nan 8.230 nan 0.000 0.556 188 I N -0.115 120.445 120.570 -0.016 0.000 2.716 188 I HA -0.134 4.036 4.170 -0.000 0.000 0.259 188 I C 1.888 178.004 176.117 -0.002 0.000 1.172 188 I CA 0.816 62.122 61.300 0.011 0.000 1.478 188 I CB 0.106 38.097 38.000 -0.015 0.000 1.104 188 I HN 0.260 nan 8.210 nan 0.000 0.439 189 E N 1.610 121.804 120.200 -0.010 0.000 2.086 189 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 189 E C 2.121 178.723 176.600 0.004 0.000 0.975 189 E CA 0.911 57.296 56.400 -0.026 0.000 0.813 189 E CB -0.151 29.549 29.700 -0.000 0.000 0.768 189 E HN 0.384 nan 8.360 nan 0.000 0.457 190 A N 1.507 124.350 122.820 0.038 0.000 2.277 190 A HA -0.107 4.213 4.320 -0.000 0.000 0.208 190 A C 1.153 178.783 177.584 0.077 0.000 1.202 190 A CA 0.806 52.876 52.037 0.054 0.000 0.762 190 A CB -0.344 18.687 19.000 0.051 0.000 0.770 190 A HN 0.203 nan 8.150 nan 0.000 0.487 191 N N -1.562 117.182 118.700 0.073 0.000 2.082 191 N HA 0.126 4.866 4.740 -0.000 0.000 0.228 191 N C 0.960 176.501 175.510 0.052 0.000 1.341 191 N CA -0.145 52.965 53.050 0.100 0.000 0.873 191 N CB 0.294 38.895 38.487 0.190 0.000 1.137 191 N HN 0.368 nan 8.380 nan 0.000 0.505 192 L N 1.143 122.353 121.223 -0.021 0.000 2.189 192 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 192 L C 2.544 179.443 176.870 0.048 0.000 1.097 192 L CA 1.423 56.191 54.840 -0.120 0.000 0.764 192 L CB -0.010 41.785 42.059 -0.439 0.000 0.900 192 L HN 0.131 nan 8.230 nan 0.000 0.436 193 R N -0.757 119.813 120.500 0.116 0.000 2.173 193 R HA -0.075 4.265 4.340 -0.000 0.000 0.208 193 R C 2.145 178.522 176.300 0.129 0.000 1.035 193 R CA 0.232 56.442 56.100 0.184 0.000 1.004 193 R CB 0.039 30.435 30.300 0.161 0.000 0.917 193 R HN 0.244 nan 8.270 nan 0.000 0.462 194 L N 1.195 122.476 121.223 0.097 0.000 2.131 194 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 194 L C 1.696 178.606 176.870 0.067 0.000 1.092 194 L CA 1.580 56.467 54.840 0.079 0.000 0.759 194 L CB -0.484 41.621 42.059 0.077 0.000 0.903 194 L HN 0.085 nan 8.230 nan 0.000 0.435 195 V N -0.865 119.088 119.914 0.066 0.000 2.273 195 V HA -0.202 3.918 4.120 -0.000 0.000 0.242 195 V C 2.693 178.822 176.094 0.060 0.000 1.035 195 V CA 1.339 63.665 62.300 0.043 0.000 1.013 195 V CB -0.521 31.319 31.823 0.027 0.000 0.652 195 V HN 0.217 nan 8.190 nan 0.000 0.452 196 V N 1.620 121.600 119.914 0.110 0.000 2.250 196 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 196 V C 2.784 178.979 176.094 0.167 0.000 1.065 196 V CA 2.766 65.144 62.300 0.129 0.000 1.039 196 V CB -1.386 30.569 31.823 0.221 0.000 0.647 196 V HN 0.770 nan 8.190 nan 0.000 0.446 197 S N 0.738 116.526 115.700 0.147 0.000 2.359 197 S HA -0.264 4.206 4.470 -0.000 0.000 0.222 197 S C 1.907 176.587 174.600 0.133 0.000 1.038 197 S CA 2.134 60.415 58.200 0.135 0.000 1.051 197 S CB -0.966 62.293 63.200 0.100 0.000 0.944 197 S HN 0.535 nan 8.310 nan 0.000 0.433 198 I N 3.036 123.667 120.570 0.102 0.000 2.113 198 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 198 I C 3.137 179.347 176.117 0.155 0.000 1.064 198 I CA 1.536 62.901 61.300 0.108 0.000 1.320 198 I CB -0.982 37.049 38.000 0.053 0.000 1.028 198 I HN 0.474 nan 8.210 nan 0.000 0.406 199 A N 0.448 123.328 122.820 0.099 0.000 1.978 199 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 199 A C 2.224 179.963 177.584 0.259 0.000 1.170 199 A CA 1.967 54.054 52.037 0.084 0.000 0.636 199 A CB -0.518 18.386 19.000 -0.159 0.000 0.810 199 A HN 0.252 nan 8.150 nan 0.000 0.448 200 K N -0.050 120.552 120.400 0.337 0.000 2.144 200 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 200 K C 1.776 178.518 176.600 0.236 0.000 1.047 200 K CA 2.109 58.628 56.287 0.386 0.000 0.927 200 K CB -0.193 32.444 32.500 0.228 0.000 0.716 200 K HN 0.477 nan 8.250 nan 0.000 0.454 201 K N -0.784 119.725 120.400 0.182 0.000 1.974 201 K HA -0.018 4.302 4.320 -0.000 0.000 0.211 201 K C 0.212 176.850 176.600 0.063 0.000 1.039 201 K CA 1.121 57.453 56.287 0.074 0.000 0.947 201 K CB -0.455 32.049 32.500 0.006 0.000 0.735 201 K HN 0.037 nan 8.250 nan 0.000 0.441 202 Y N 1.870 122.194 120.300 0.041 0.000 2.781 202 Y HA -0.099 4.451 4.550 -0.000 0.000 0.365 202 Y C 1.034 176.969 175.900 0.058 0.000 1.291 202 Y CA 0.298 58.414 58.100 0.026 0.000 1.772 202 Y CB -0.577 37.880 38.460 -0.005 0.000 1.361 202 Y HN 0.209 nan 8.280 nan 0.000 0.484 203 T N -0.003 114.641 114.554 0.151 0.000 3.409 203 T HA 0.103 4.453 4.350 -0.000 0.000 0.188 203 T C 1.946 176.712 174.700 0.109 0.000 0.929 203 T CA 0.181 62.379 62.100 0.163 0.000 1.184 203 T CB -0.544 68.422 68.868 0.163 0.000 1.570 203 T HN 0.585 nan 8.240 nan 0.000 0.367 204 G N 1.676 110.517 108.800 0.069 0.000 2.726 204 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.207 204 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.207 204 G C 1.334 176.258 174.900 0.041 0.000 1.157 204 G CA 0.335 45.464 45.100 0.047 0.000 0.787 204 G HN 0.379 nan 8.290 nan 0.000 0.539 205 R N -0.469 120.063 120.500 0.053 0.000 2.152 205 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 205 R C 1.765 178.088 176.300 0.038 0.000 1.117 205 R CA 0.951 57.078 56.100 0.046 0.000 0.981 205 R CB 0.067 30.407 30.300 0.065 0.000 0.870 205 R HN 0.429 nan 8.270 nan 0.000 0.451 206 G N -0.272 108.553 108.800 0.042 0.000 2.665 206 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 206 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 206 G C -0.506 174.414 174.900 0.033 0.000 1.002 206 G CA -0.818 44.302 45.100 0.032 0.000 0.893 206 G HN 0.027 nan 8.290 nan 0.000 0.586 207 L N 1.514 122.763 121.223 0.043 0.000 2.470 207 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 207 L C 0.575 177.480 176.870 0.059 0.000 0.964 207 L CA -0.960 53.903 54.840 0.039 0.000 0.839 207 L CB 2.084 44.157 42.059 0.024 0.000 1.276 207 L HN 0.107 nan 8.230 nan 0.000 0.403 208 S N 1.127 116.860 115.700 0.056 0.000 2.542 208 S HA -0.089 4.381 4.470 -0.000 0.000 0.287 208 S C 0.859 175.528 174.600 0.116 0.000 1.315 208 S CA -0.050 58.201 58.200 0.085 0.000 1.037 208 S CB 0.311 63.549 63.200 0.063 0.000 0.822 208 S HN 0.538 nan 8.310 nan 0.000 0.513 209 F N 1.757 121.713 119.950 0.010 0.000 2.161 209 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 209 F C 1.599 177.408 175.800 0.014 0.000 1.089 209 F CA 1.409 59.416 58.000 0.012 0.000 1.282 209 F CB -0.583 38.417 39.000 0.000 0.000 1.010 209 F HN 0.519 nan 8.300 nan 0.000 0.485 210 L N -0.057 121.165 121.223 -0.001 0.000 1.955 210 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 210 L C 2.178 178.988 176.870 -0.099 0.000 1.072 210 L CA 1.980 56.777 54.840 -0.072 0.000 0.755 210 L CB -1.220 40.848 42.059 0.015 0.000 0.888 210 L HN -0.020 nan 8.230 nan 0.000 0.432 211 D N 0.315 120.689 120.400 -0.043 0.000 2.157 211 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 211 D C 2.314 178.568 176.300 -0.077 0.000 1.004 211 D CA 1.447 55.423 54.000 -0.039 0.000 0.854 211 D CB -0.410 40.382 40.800 -0.013 0.000 0.936 211 D HN 0.216 nan 8.370 nan 0.000 0.446 212 L N 0.101 121.260 121.223 -0.107 0.000 2.127 212 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 212 L C 2.300 179.050 176.870 -0.200 0.000 1.089 212 L CA 0.821 55.579 54.840 -0.136 0.000 0.757 212 L CB -0.370 41.615 42.059 -0.123 0.000 0.899 212 L HN 0.158 nan 8.230 nan 0.000 0.434 213 I N -1.522 118.881 120.570 -0.279 0.000 2.400 213 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 213 I C 2.638 178.708 176.117 -0.079 0.000 1.109 213 I CA 0.458 61.627 61.300 -0.219 0.000 1.425 213 I CB -0.251 37.591 38.000 -0.262 0.000 1.094 213 I HN 0.267 nan 8.210 nan 0.000 0.425 214 Q N 0.995 120.761 119.800 -0.058 0.000 2.002 214 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 214 Q C 2.035 178.015 176.000 -0.032 0.000 0.988 214 Q CA 1.530 57.322 55.803 -0.018 0.000 0.843 214 Q CB -0.401 28.331 28.738 -0.010 0.000 0.908 214 Q HN 0.442 nan 8.270 nan 0.000 0.420 215 E N -0.469 119.701 120.200 -0.050 0.000 2.333 215 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 215 E C 1.811 178.371 176.600 -0.066 0.000 1.007 215 E CA 0.882 57.249 56.400 -0.054 0.000 0.845 215 E CB -0.189 29.473 29.700 -0.063 0.000 0.766 215 E HN 0.466 nan 8.360 nan 0.000 0.507 216 G N 1.242 109.997 108.800 -0.075 0.000 2.430 216 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 216 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 216 G C 1.486 176.362 174.900 -0.039 0.000 1.146 216 G CA 0.064 45.118 45.100 -0.077 0.000 0.793 216 G HN 0.175 nan 8.290 nan 0.000 0.537 217 N N 0.334 119.018 118.700 -0.027 0.000 2.300 217 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 217 N C 2.142 177.647 175.510 -0.007 0.000 1.016 217 N CA 0.958 53.998 53.050 -0.016 0.000 0.876 217 N CB -0.227 38.243 38.487 -0.028 0.000 0.979 217 N HN 0.302 nan 8.380 nan 0.000 0.432 218 Q N 0.943 120.737 119.800 -0.010 0.000 2.291 218 Q HA -0.016 4.324 4.340 -0.000 0.000 0.206 218 Q C 1.686 177.695 176.000 0.016 0.000 0.976 218 Q CA 1.620 57.423 55.803 -0.000 0.000 0.875 218 Q CB -0.599 28.136 28.738 -0.005 0.000 0.927 218 Q HN 0.361 nan 8.270 nan 0.000 0.450 219 G N -0.251 108.559 108.800 0.016 0.000 2.492 219 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.214 219 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.214 219 G C 1.299 176.238 174.900 0.065 0.000 1.147 219 G CA 0.369 45.503 45.100 0.057 0.000 0.809 219 G HN 0.391 nan 8.290 nan 0.000 0.533 220 L N 0.628 121.875 121.223 0.041 0.000 2.012 220 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 220 L C 2.735 179.655 176.870 0.083 0.000 1.073 220 L CA 1.447 56.327 54.840 0.066 0.000 0.748 220 L CB -0.185 41.910 42.059 0.061 0.000 0.891 220 L HN 0.224 nan 8.230 nan 0.000 0.431 221 I N -0.793 119.803 120.570 0.044 0.000 2.142 221 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 221 I C 2.600 178.707 176.117 -0.016 0.000 1.078 221 I CA 1.413 62.730 61.300 0.028 0.000 1.343 221 I CB -0.547 37.456 38.000 0.004 0.000 1.046 221 I HN 0.249 nan 8.210 nan 0.000 0.405 222 R N 1.167 121.635 120.500 -0.053 0.000 2.316 222 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 222 R C 1.835 177.855 176.300 -0.465 0.000 1.137 222 R CA 1.277 57.271 56.100 -0.177 0.000 1.012 222 R CB -0.082 30.183 30.300 -0.058 0.000 0.859 222 R HN 0.456 nan 8.270 nan 0.000 0.474 223 A N -0.887 121.780 122.820 -0.256 0.000 2.252 223 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 223 A C 1.771 179.459 177.584 0.173 0.000 1.188 223 A CA -0.031 51.853 52.037 -0.255 0.000 0.863 223 A CB 0.506 19.501 19.000 -0.009 0.000 0.893 223 A HN 0.172 nan 8.150 nan 0.000 0.495 224 V N -0.202 119.809 119.914 0.161 0.000 2.500 224 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 224 V C 2.326 178.490 176.094 0.116 0.000 1.039 224 V CA 1.786 64.230 62.300 0.240 0.000 1.053 224 V CB -0.375 31.534 31.823 0.142 0.000 0.695 224 V HN 0.762 nan 8.190 nan 0.000 0.463 225 E N 0.211 120.419 120.200 0.013 0.000 2.219 225 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 225 E C 1.767 178.370 176.600 0.004 0.000 0.998 225 E CA 1.093 57.484 56.400 -0.014 0.000 0.818 225 E CB 0.159 29.826 29.700 -0.055 0.000 0.741 225 E HN 0.364 nan 8.360 nan 0.000 0.477 226 K N -0.225 120.186 120.400 0.017 0.000 2.354 226 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 226 K C 0.055 176.752 176.600 0.163 0.000 1.038 226 K CA -0.219 56.130 56.287 0.104 0.000 1.052 226 K CB 0.148 32.699 32.500 0.084 0.000 0.861 226 K HN 0.059 nan 8.250 nan 0.000 0.535 227 F N 3.245 123.150 119.950 -0.075 0.000 2.495 227 F HA 0.057 4.584 4.527 -0.000 0.000 0.365 227 F C 0.004 175.730 175.800 -0.123 0.000 1.090 227 F CA -0.752 57.056 58.000 -0.321 0.000 1.235 227 F CB 0.465 39.382 39.000 -0.138 0.000 1.119 227 F HN -0.081 nan 8.300 nan 0.000 0.562 228 E N 7.117 126.860 120.200 -0.762 0.000 2.070 228 E HA 0.007 4.357 4.350 -0.000 0.000 0.261 228 E C 0.060 175.986 176.600 -1.122 0.000 0.926 228 E CA -0.370 55.636 56.400 -0.657 0.000 0.760 228 E CB 0.408 29.912 29.700 -0.327 0.000 1.133 228 E HN 0.784 nan 8.360 nan 0.000 0.420 229 Y N 3.898 123.529 120.300 -1.116 0.000 2.256 229 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 229 Y C 1.427 177.026 175.900 -0.502 0.000 1.155 229 Y CA 1.236 58.837 58.100 -0.831 0.000 1.203 229 Y CB -0.145 38.078 38.460 -0.395 0.000 0.980 229 Y HN 0.203 nan 8.280 nan 0.000 0.530 230 K N 0.691 120.523 120.400 -0.947 0.000 2.103 230 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 230 K C 0.638 176.869 176.600 -0.616 0.000 1.048 230 K CA 1.373 57.126 56.287 -0.891 0.000 0.930 230 K CB -0.202 31.984 32.500 -0.523 0.000 0.716 230 K HN 0.293 nan 8.250 nan 0.000 0.444 231 R N 1.536 121.647 120.500 -0.649 0.000 2.612 231 R HA 0.079 4.419 4.340 -0.000 0.000 0.273 231 R C 0.692 176.464 176.300 -0.880 0.000 1.376 231 R CA -0.253 55.400 56.100 -0.745 0.000 1.171 231 R CB 0.378 30.131 30.300 -0.911 0.000 1.151 231 R HN -0.010 nan 8.270 nan 0.000 0.560 232 R N 2.153 122.375 120.500 -0.463 0.000 2.338 232 R HA -0.218 4.122 4.340 -0.000 0.000 0.272 232 R C -0.024 176.261 176.300 -0.025 0.000 1.180 232 R CA 1.359 57.330 56.100 -0.215 0.000 1.020 232 R CB -0.678 29.558 30.300 -0.106 0.000 0.885 232 R HN 0.437 nan 8.270 nan 0.000 0.488 233 F N 0.870 120.914 119.950 0.156 0.000 2.608 233 F HA 0.165 4.692 4.527 -0.000 0.000 0.380 233 F C 0.682 176.651 175.800 0.281 0.000 1.083 233 F CA -1.788 56.327 58.000 0.192 0.000 1.266 233 F CB -0.090 39.014 39.000 0.174 0.000 1.076 233 F HN -0.154 nan 8.300 nan 0.000 0.574 234 K N 3.560 124.208 120.400 0.414 0.000 2.542 234 K HA -0.086 4.233 4.320 -0.000 0.000 0.276 234 K C 0.263 176.935 176.600 0.121 0.000 0.963 234 K CA 0.254 56.709 56.287 0.280 0.000 0.975 234 K CB 0.012 32.621 32.500 0.183 0.000 0.901 234 K HN 0.673 nan 8.250 nan 0.000 0.506 235 F N 2.985 122.840 119.950 -0.158 0.000 2.059 235 F HA -0.092 4.435 4.527 -0.000 0.000 0.289 235 F C 1.929 177.647 175.800 -0.137 0.000 1.128 235 F CA 1.959 59.684 58.000 -0.458 0.000 1.181 235 F CB -0.736 38.086 39.000 -0.296 0.000 1.012 235 F HN 0.765 nan 8.300 nan 0.000 0.473 236 S N 0.337 115.992 115.700 -0.074 0.000 2.426 236 S HA -0.382 4.088 4.470 -0.000 0.000 0.259 236 S C 1.926 176.391 174.600 -0.226 0.000 1.096 236 S CA 2.584 60.705 58.200 -0.132 0.000 1.219 236 S CB -1.363 61.863 63.200 0.044 0.000 1.124 236 S HN 0.600 nan 8.310 nan 0.000 0.436 237 T N 0.775 115.267 114.554 -0.103 0.000 2.570 237 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 237 T C 1.487 176.128 174.700 -0.098 0.000 1.071 237 T CA 1.893 63.955 62.100 -0.063 0.000 1.172 237 T CB -0.817 68.048 68.868 -0.006 0.000 0.864 237 T HN 0.464 nan 8.240 nan 0.000 0.421 238 Y N 1.969 122.110 120.300 -0.265 0.000 2.173 238 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 238 Y C 2.466 178.284 175.900 -0.137 0.000 1.192 238 Y CA 1.280 59.255 58.100 -0.208 0.000 1.176 238 Y CB -0.683 37.558 38.460 -0.365 0.000 0.969 238 Y HN 0.235 nan 8.280 nan 0.000 0.519 239 A N -0.961 121.652 122.820 -0.344 0.000 1.898 239 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 239 A C 2.210 179.749 177.584 -0.076 0.000 1.181 239 A CA 2.057 53.932 52.037 -0.270 0.000 0.620 239 A CB -1.339 17.379 19.000 -0.471 0.000 0.819 239 A HN 0.510 nan 8.150 nan 0.000 0.442 240 T N -0.980 113.526 114.554 -0.081 0.000 2.531 240 T HA -0.325 4.025 4.350 -0.000 0.000 0.261 240 T C 1.351 176.038 174.700 -0.022 0.000 1.141 240 T CA 1.935 64.016 62.100 -0.031 0.000 1.176 240 T CB -0.690 68.174 68.868 -0.006 0.000 0.863 240 T HN 0.694 nan 8.240 nan 0.000 0.424 241 W N 0.679 121.878 121.300 -0.168 0.000 2.256 241 W HA -0.278 4.382 4.660 -0.000 0.000 0.334 241 W C 2.070 178.456 176.519 -0.220 0.000 1.310 241 W CA 1.559 58.764 57.345 -0.235 0.000 1.180 241 W CB -1.115 28.130 29.460 -0.359 0.000 1.136 241 W HN 0.346 nan 8.180 nan 0.000 0.469 242 W N 0.189 121.411 121.300 -0.130 0.000 2.292 242 W HA -0.291 4.369 4.660 -0.000 0.000 0.304 242 W C 2.399 178.733 176.519 -0.309 0.000 1.228 242 W CA 2.164 59.358 57.345 -0.252 0.000 1.241 242 W CB -1.169 28.271 29.460 -0.033 0.000 1.142 242 W HN -0.047 nan 8.180 nan 0.000 0.520 243 I N -0.332 120.223 120.570 -0.025 0.000 2.179 243 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 243 I C 2.564 178.533 176.117 -0.247 0.000 1.088 243 I CA 1.481 62.722 61.300 -0.098 0.000 1.357 243 I CB -0.726 37.230 38.000 -0.075 0.000 1.051 243 I HN -0.038 nan 8.210 nan 0.000 0.409 244 R N 0.180 120.473 120.500 -0.344 0.000 2.081 244 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 244 R C 2.382 178.370 176.300 -0.521 0.000 1.131 244 R CA 1.303 57.106 56.100 -0.496 0.000 0.960 244 R CB -0.289 29.757 30.300 -0.423 0.000 0.856 244 R HN 0.285 nan 8.270 nan 0.000 0.436 245 Q N 0.333 119.769 119.800 -0.607 0.000 2.045 245 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 245 Q C 2.013 177.801 176.000 -0.354 0.000 0.991 245 Q CA 2.369 57.806 55.803 -0.611 0.000 0.851 245 Q CB -0.432 27.742 28.738 -0.940 0.000 0.911 245 Q HN 0.380 nan 8.270 nan 0.000 0.418 246 A N -0.290 122.381 122.820 -0.249 0.000 1.933 246 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 246 A C 2.096 179.582 177.584 -0.163 0.000 1.175 246 A CA 1.364 53.317 52.037 -0.139 0.000 0.628 246 A CB -0.695 18.270 19.000 -0.057 0.000 0.814 246 A HN 0.418 nan 8.150 nan 0.000 0.444 247 I N -0.110 120.318 120.570 -0.238 0.000 2.202 247 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 247 I C 2.309 178.297 176.117 -0.216 0.000 1.091 247 I CA 1.148 62.301 61.300 -0.246 0.000 1.368 247 I CB -0.556 37.213 38.000 -0.385 0.000 1.058 247 I HN 0.348 nan 8.210 nan 0.000 0.410 248 N N 1.069 119.608 118.700 -0.268 0.000 2.043 248 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 248 N C 1.955 177.405 175.510 -0.101 0.000 1.037 248 N CA 1.665 54.617 53.050 -0.164 0.000 0.851 248 N CB -0.403 37.981 38.487 -0.171 0.000 1.027 248 N HN 0.315 nan 8.380 nan 0.000 0.422 249 R N 1.260 121.693 120.500 -0.112 0.000 2.143 249 R HA -0.189 4.150 4.340 -0.000 0.000 0.239 249 R C 2.164 178.435 176.300 -0.049 0.000 1.126 249 R CA 2.302 58.360 56.100 -0.071 0.000 0.927 249 R CB -0.742 29.518 30.300 -0.067 0.000 0.860 249 R HN 0.186 nan 8.270 nan 0.000 0.433 250 A N 0.551 123.339 122.820 -0.054 0.000 1.958 250 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 250 A C 2.360 179.928 177.584 -0.026 0.000 1.178 250 A CA 1.977 53.991 52.037 -0.038 0.000 0.642 250 A CB -0.712 18.261 19.000 -0.045 0.000 0.816 250 A HN 0.511 nan 8.150 nan 0.000 0.453 251 I N -0.713 119.839 120.570 -0.030 0.000 2.163 251 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 251 I C 2.962 179.078 176.117 -0.001 0.000 1.081 251 I CA 1.158 62.454 61.300 -0.007 0.000 1.353 251 I CB -0.292 37.713 38.000 0.007 0.000 1.054 251 I HN 0.373 nan 8.210 nan 0.000 0.407 252 A N -0.102 122.713 122.820 -0.008 0.000 1.969 252 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 252 A C 1.815 179.398 177.584 -0.002 0.000 1.169 252 A CA 1.853 53.889 52.037 -0.002 0.000 0.635 252 A CB -0.393 18.605 19.000 -0.004 0.000 0.810 252 A HN 0.345 nan 8.150 nan 0.000 0.445 253 D N -1.025 119.370 120.400 -0.007 0.000 2.271 253 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 253 D C 2.045 178.343 176.300 -0.004 0.000 0.967 253 D CA 0.900 54.897 54.000 -0.005 0.000 0.867 253 D CB -0.005 40.790 40.800 -0.007 0.000 0.960 253 D HN 0.628 nan 8.370 nan 0.000 0.509 254 Q N -0.147 119.650 119.800 -0.004 0.000 2.402 254 Q HA 0.300 4.640 4.340 -0.000 0.000 0.231 254 Q C 2.097 178.098 176.000 0.002 0.000 0.888 254 Q CA 0.411 56.212 55.803 -0.002 0.000 0.938 254 Q CB 0.310 29.046 28.738 -0.003 0.000 1.086 254 Q HN 0.084 nan 8.270 nan 0.000 0.543 255 A N 1.889 124.711 122.820 0.004 0.000 1.944 255 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 255 A C 1.158 178.746 177.584 0.006 0.000 1.237 255 A CA 1.671 53.713 52.037 0.008 0.000 0.668 255 A CB -0.314 18.693 19.000 0.011 0.000 0.830 255 A HN 0.214 nan 8.150 nan 0.000 0.471 256 R N -3.392 117.110 120.500 0.003 0.000 2.893 256 R HA 0.577 4.917 4.340 -0.000 0.000 0.245 256 R C 1.008 177.307 176.300 -0.002 0.000 1.192 256 R CA 0.139 56.239 56.100 0.001 0.000 1.077 256 R CB 0.354 30.653 30.300 -0.000 0.000 1.253 256 R HN 0.075 nan 8.270 nan 0.000 0.505 257 T N 0.015 114.567 114.554 -0.004 0.000 3.035 257 T HA 0.269 4.619 4.350 -0.000 0.000 0.259 257 T C 0.603 175.299 174.700 -0.007 0.000 1.078 257 T CA 0.683 62.779 62.100 -0.007 0.000 1.132 257 T CB 0.151 69.012 68.868 -0.011 0.000 0.900 257 T HN 0.242 nan 8.240 nan 0.000 0.480 258 I N 2.820 123.385 120.570 -0.007 0.000 2.328 258 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 258 I C -0.064 176.050 176.117 -0.006 0.000 1.012 258 I CA -1.109 60.186 61.300 -0.007 0.000 1.195 258 I CB 1.193 39.188 38.000 -0.009 0.000 1.350 258 I HN -0.072 nan 8.210 nan 0.000 0.464 259 R N 7.080 127.577 120.500 -0.004 0.000 2.502 259 R HA 0.210 4.550 4.340 -0.000 0.000 0.292 259 R C -1.125 175.173 176.300 -0.004 0.000 0.998 259 R CA 0.753 56.852 56.100 -0.003 0.000 1.056 259 R CB 0.085 30.385 30.300 -0.001 0.000 0.939 259 R HN 0.655 nan 8.270 nan 0.000 0.411 260 I N 6.100 126.668 120.570 -0.003 0.000 2.646 260 I HA 0.557 4.727 4.170 -0.000 0.000 0.299 260 I C -2.229 173.888 176.117 -0.000 0.000 1.036 260 I CA -2.945 58.350 61.300 -0.007 0.000 1.074 260 I CB 2.443 40.435 38.000 -0.013 0.000 1.258 260 I HN 0.654 nan 8.210 nan 0.000 0.430 261 P HA 0.164 nan 4.420 nan 0.000 0.276 261 P C 0.658 177.979 177.300 0.035 0.000 1.252 261 P CA -0.510 62.607 63.100 0.028 0.000 0.802 261 P CB 0.890 32.624 31.700 0.057 0.000 1.035 262 V N -0.105 119.840 119.914 0.053 0.000 2.407 262 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 262 V C 2.168 178.323 176.094 0.101 0.000 1.055 262 V CA 1.995 64.328 62.300 0.055 0.000 1.049 262 V CB -1.592 30.257 31.823 0.044 0.000 0.662 262 V HN 0.741 nan 8.190 nan 0.000 0.455 263 H N 0.802 119.879 119.070 0.012 0.000 2.280 263 H HA -0.201 4.355 4.556 -0.000 0.000 0.294 263 H C 1.858 177.205 175.328 0.033 0.000 1.064 263 H CA 1.964 58.024 56.048 0.019 0.000 1.208 263 H CB -0.093 29.674 29.762 0.010 0.000 1.365 263 H HN 0.280 nan 8.280 nan 0.000 0.511 264 M N 1.665 121.093 119.600 -0.286 0.000 2.804 264 M HA -0.019 4.461 4.480 -0.000 0.000 0.208 264 M C 1.119 177.367 176.300 -0.087 0.000 1.109 264 M CA 0.216 55.328 55.300 -0.312 0.000 1.029 264 M CB -0.469 31.964 32.600 -0.277 0.000 1.806 264 M HN 0.218 nan 8.290 nan 0.000 0.491 265 V N 0.179 120.081 119.914 -0.019 0.000 2.870 265 V HA -0.068 4.052 4.120 -0.000 0.000 0.232 265 V C 1.888 177.999 176.094 0.028 0.000 1.161 265 V CA 0.768 63.074 62.300 0.009 0.000 1.204 265 V CB -0.061 31.773 31.823 0.018 0.000 1.003 265 V HN 0.365 nan 8.190 nan 0.000 0.499 266 E N 0.477 120.707 120.200 0.050 0.000 2.273 266 E HA -0.217 4.132 4.350 -0.000 0.000 0.198 266 E C 1.909 178.550 176.600 0.069 0.000 1.002 266 E CA 1.848 58.283 56.400 0.059 0.000 0.828 266 E CB -0.236 29.513 29.700 0.082 0.000 0.747 266 E HN 0.519 nan 8.360 nan 0.000 0.491 267 T N 0.647 115.250 114.554 0.081 0.000 2.978 267 T HA 0.068 4.418 4.350 -0.000 0.000 0.262 267 T C 1.847 176.595 174.700 0.081 0.000 1.063 267 T CA 0.357 62.530 62.100 0.122 0.000 1.140 267 T CB 0.053 69.019 68.868 0.164 0.000 0.886 267 T HN 0.125 nan 8.240 nan 0.000 0.470 268 I N 1.737 122.334 120.570 0.045 0.000 2.353 268 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 268 I C 2.327 178.445 176.117 0.003 0.000 1.119 268 I CA 0.851 62.167 61.300 0.027 0.000 1.417 268 I CB -0.388 37.623 38.000 0.018 0.000 1.078 268 I HN 0.245 nan 8.210 nan 0.000 0.421 269 N N 1.414 120.116 118.700 0.004 0.000 2.104 269 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 269 N C 1.743 177.237 175.510 -0.027 0.000 1.024 269 N CA 1.306 54.351 53.050 -0.007 0.000 0.853 269 N CB -0.224 38.263 38.487 0.001 0.000 1.008 269 N HN 0.425 nan 8.380 nan 0.000 0.424 270 K N 1.233 121.614 120.400 -0.032 0.000 1.987 270 K HA -0.094 4.226 4.320 -0.000 0.000 0.216 270 K C 2.274 178.809 176.600 -0.110 0.000 1.051 270 K CA 0.946 57.190 56.287 -0.071 0.000 0.942 270 K CB -0.491 31.957 32.500 -0.087 0.000 0.722 270 K HN 0.130 nan 8.250 nan 0.000 0.444 271 L N 0.829 121.969 121.223 -0.138 0.000 2.089 271 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 271 L C 2.720 179.544 176.870 -0.077 0.000 1.079 271 L CA 1.119 55.870 54.840 -0.149 0.000 0.758 271 L CB -0.467 41.519 42.059 -0.122 0.000 0.891 271 L HN 0.276 nan 8.230 nan 0.000 0.433 272 S N -0.644 115.028 115.700 -0.047 0.000 2.356 272 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 272 S C 2.056 176.633 174.600 -0.039 0.000 1.032 272 S CA 1.206 59.388 58.200 -0.029 0.000 1.005 272 S CB -0.016 63.173 63.200 -0.018 0.000 0.867 272 S HN 0.315 nan 8.310 nan 0.000 0.449 273 R N -0.027 120.445 120.500 -0.046 0.000 2.082 273 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 273 R C 2.471 178.737 176.300 -0.057 0.000 1.136 273 R CA 2.014 58.086 56.100 -0.047 0.000 0.935 273 R CB -0.986 29.286 30.300 -0.048 0.000 0.842 273 R HN 0.362 nan 8.270 nan 0.000 0.430 274 T N 0.809 115.315 114.554 -0.081 0.000 2.778 274 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 274 T C 1.797 176.456 174.700 -0.069 0.000 1.050 274 T CA 1.312 63.358 62.100 -0.090 0.000 1.137 274 T CB -0.257 68.525 68.868 -0.143 0.000 0.860 274 T HN 0.414 nan 8.240 nan 0.000 0.468 275 A N 1.703 124.487 122.820 -0.059 0.000 1.978 275 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 275 A C 2.368 179.931 177.584 -0.035 0.000 1.170 275 A CA 1.453 53.466 52.037 -0.039 0.000 0.636 275 A CB -0.385 18.600 19.000 -0.026 0.000 0.810 275 A HN 0.501 nan 8.150 nan 0.000 0.448 276 R N -0.774 119.704 120.500 -0.036 0.000 2.080 276 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 276 R C 2.335 178.616 176.300 -0.032 0.000 1.107 276 R CA 1.222 57.303 56.100 -0.031 0.000 0.980 276 R CB -0.366 29.916 30.300 -0.029 0.000 0.879 276 R HN 0.636 nan 8.270 nan 0.000 0.439 277 Q N 0.678 120.456 119.800 -0.036 0.000 2.181 277 Q HA -0.117 4.223 4.340 -0.000 0.000 0.205 277 Q C 1.925 177.905 176.000 -0.033 0.000 0.980 277 Q CA 1.142 56.924 55.803 -0.035 0.000 0.862 277 Q CB -0.055 28.659 28.738 -0.040 0.000 0.905 277 Q HN 0.366 nan 8.270 nan 0.000 0.429 278 L N -0.048 121.154 121.223 -0.036 0.000 2.375 278 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 278 L C 2.349 179.201 176.870 -0.030 0.000 1.108 278 L CA 0.394 55.214 54.840 -0.033 0.000 0.830 278 L CB -0.016 42.021 42.059 -0.037 0.000 0.959 278 L HN 0.208 nan 8.230 nan 0.000 0.457 279 Q N 0.380 120.163 119.800 -0.029 0.000 2.187 279 Q HA -0.203 4.137 4.340 -0.000 0.000 0.199 279 Q C 2.047 178.033 176.000 -0.023 0.000 0.957 279 Q CA 1.399 57.186 55.803 -0.026 0.000 0.857 279 Q CB -0.168 28.555 28.738 -0.025 0.000 0.929 279 Q HN 0.372 nan 8.270 nan 0.000 0.453 280 Q N 0.054 119.839 119.800 -0.023 0.000 1.985 280 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 280 Q C 1.468 177.457 176.000 -0.019 0.000 0.996 280 Q CA 2.310 58.100 55.803 -0.021 0.000 0.851 280 Q CB -0.083 28.642 28.738 -0.022 0.000 0.921 280 Q HN 0.447 nan 8.270 nan 0.000 0.418 281 E N -0.318 119.870 120.200 -0.020 0.000 2.110 281 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 281 E C 2.026 178.616 176.600 -0.018 0.000 0.950 281 E CA 0.174 56.563 56.400 -0.018 0.000 0.840 281 E CB -0.422 29.268 29.700 -0.017 0.000 0.809 281 E HN 0.291 nan 8.360 nan 0.000 0.465 282 L N -0.202 121.009 121.223 -0.020 0.000 1.970 282 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 282 L C 1.760 178.618 176.870 -0.021 0.000 1.071 282 L CA 2.846 57.674 54.840 -0.020 0.000 0.751 282 L CB -1.147 40.898 42.059 -0.023 0.000 0.889 282 L HN 0.531 nan 8.230 nan 0.000 0.432 283 G N -1.182 107.604 108.800 -0.023 0.000 2.397 283 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.211 283 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.211 283 G C 0.651 175.535 174.900 -0.026 0.000 1.077 283 G CA 0.079 45.166 45.100 -0.022 0.000 0.649 283 G HN 0.380 nan 8.290 nan 0.000 0.511 284 R N 1.989 122.472 120.500 -0.029 0.000 2.401 284 R HA 0.381 4.721 4.340 -0.000 0.000 0.299 284 R C -0.186 176.088 176.300 -0.044 0.000 1.064 284 R CA -0.187 55.891 56.100 -0.036 0.000 1.000 284 R CB 0.466 30.744 30.300 -0.037 0.000 0.973 284 R HN 0.479 nan 8.270 nan 0.000 0.438 285 E N 5.061 125.231 120.200 -0.050 0.000 2.341 285 E HA 0.003 4.353 4.350 -0.000 0.000 0.256 285 E C -2.031 174.520 176.600 -0.082 0.000 1.125 285 E CA -1.278 55.087 56.400 -0.059 0.000 0.939 285 E CB -0.127 29.536 29.700 -0.061 0.000 0.991 285 E HN 0.260 nan 8.360 nan 0.000 0.458 286 P HA -0.213 nan 4.420 nan 0.000 0.267 286 P C -0.136 177.084 177.300 -0.135 0.000 1.145 286 P CA 0.724 63.779 63.100 -0.075 0.000 0.753 286 P CB 0.420 32.090 31.700 -0.050 0.000 0.748 287 T N 2.195 116.676 114.554 -0.121 0.000 2.849 287 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 287 T C 0.590 175.225 174.700 -0.108 0.000 1.004 287 T CA -0.336 61.651 62.100 -0.189 0.000 1.021 287 T CB 0.163 68.974 68.868 -0.095 0.000 1.013 287 T HN 0.181 nan 8.240 nan 0.000 0.527 288 Y N 1.230 121.540 120.300 0.016 0.000 2.749 288 Y HA 0.064 4.614 4.550 -0.000 0.000 0.321 288 Y C 1.948 177.870 175.900 0.036 0.000 1.195 288 Y CA 0.165 58.282 58.100 0.029 0.000 1.338 288 Y CB -0.622 37.863 38.460 0.042 0.000 1.017 288 Y HN 0.640 nan 8.280 nan 0.000 0.517 289 E N -0.469 119.810 120.200 0.131 0.000 2.152 289 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 289 E C 1.873 178.507 176.600 0.056 0.000 0.934 289 E CA 0.581 57.035 56.400 0.090 0.000 0.869 289 E CB 0.011 29.745 29.700 0.057 0.000 0.842 289 E HN 0.214 nan 8.360 nan 0.000 0.472 290 E N 1.012 121.228 120.200 0.026 0.000 2.058 290 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 290 E C 2.045 178.643 176.600 -0.003 0.000 0.997 290 E CA 0.983 57.385 56.400 0.004 0.000 0.801 290 E CB -0.229 29.462 29.700 -0.014 0.000 0.746 290 E HN 0.257 nan 8.360 nan 0.000 0.450 291 I N 0.045 120.619 120.570 0.006 0.000 2.179 291 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 291 I C 2.054 178.138 176.117 -0.055 0.000 1.088 291 I CA 1.512 62.797 61.300 -0.025 0.000 1.357 291 I CB -0.136 37.877 38.000 0.021 0.000 1.051 291 I HN 0.147 nan 8.210 nan 0.000 0.409 292 A N 0.599 123.440 122.820 0.036 0.000 1.865 292 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 292 A C 2.112 179.732 177.584 0.060 0.000 1.191 292 A CA 2.115 54.207 52.037 0.092 0.000 0.623 292 A CB -0.865 18.241 19.000 0.177 0.000 0.826 292 A HN 0.620 nan 8.150 nan 0.000 0.444 293 E N -0.171 120.055 120.200 0.045 0.000 2.038 293 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 293 E C 2.366 178.964 176.600 -0.004 0.000 1.000 293 E CA 1.093 57.513 56.400 0.033 0.000 0.803 293 E CB -0.376 29.339 29.700 0.024 0.000 0.750 293 E HN 0.612 nan 8.360 nan 0.000 0.448 294 A N 1.579 124.376 122.820 -0.039 0.000 1.865 294 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 294 A C 2.179 179.692 177.584 -0.120 0.000 1.191 294 A CA 1.438 53.433 52.037 -0.069 0.000 0.623 294 A CB -0.488 18.466 19.000 -0.077 0.000 0.826 294 A HN 0.132 nan 8.150 nan 0.000 0.444 295 M N -1.079 118.382 119.600 -0.231 0.000 2.605 295 M HA -0.032 4.448 4.480 -0.000 0.000 0.269 295 M C 1.312 177.473 176.300 -0.232 0.000 1.064 295 M CA 2.229 57.282 55.300 -0.411 0.000 1.078 295 M CB -1.471 30.525 32.600 -1.006 0.000 1.234 295 M HN 0.545 nan 8.290 nan 0.000 0.483 296 G N -3.302 105.431 108.800 -0.112 0.000 2.500 296 G HA2 0.366 4.326 3.960 -0.000 0.000 0.299 296 G HA3 0.366 4.326 3.960 -0.000 0.000 0.299 296 G C -2.702 172.384 174.900 0.310 0.000 1.242 296 G CA -0.654 44.536 45.100 0.151 0.000 0.859 296 G HN 0.101 nan 8.290 nan 0.000 0.481 297 P HA -0.026 nan 4.420 nan 0.000 0.215 297 P C 1.832 179.234 177.300 0.169 0.000 0.941 297 P CA 1.878 65.082 63.100 0.174 0.000 0.989 297 P CB -0.254 31.518 31.700 0.120 0.000 0.613 298 G N -1.663 107.175 108.800 0.064 0.000 3.158 298 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.204 298 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.204 298 G C -0.644 174.154 174.900 -0.170 0.000 1.226 298 G CA -0.201 44.857 45.100 -0.070 0.000 1.039 298 G HN 0.240 nan 8.290 nan 0.000 0.496 299 W N 0.380 121.687 121.300 0.011 0.000 2.317 299 W HA 0.454 5.114 4.660 -0.000 0.000 0.327 299 W C 0.381 176.906 176.519 0.010 0.000 1.036 299 W CA -1.039 56.312 57.345 0.009 0.000 1.419 299 W CB 0.706 30.174 29.460 0.013 0.000 1.253 299 W HN 0.050 nan 8.180 nan 0.000 0.392 300 D N 1.656 122.146 120.400 0.150 0.000 2.430 300 D HA 0.472 5.112 4.640 -0.000 0.000 0.285 300 D C 1.335 177.720 176.300 0.142 0.000 1.210 300 D CA 0.351 54.416 54.000 0.108 0.000 1.080 300 D CB 1.111 41.930 40.800 0.032 0.000 1.134 300 D HN 0.217 nan 8.370 nan 0.000 0.562 301 A N -1.085 121.793 122.820 0.097 0.000 2.035 301 A HA 0.073 4.393 4.320 -0.000 0.000 0.208 301 A C 1.707 179.307 177.584 0.025 0.000 1.206 301 A CA 0.905 53.012 52.037 0.116 0.000 0.773 301 A CB -0.405 18.671 19.000 0.127 0.000 0.878 301 A HN 0.545 nan 8.150 nan 0.000 0.469 302 K N 0.135 120.534 120.400 -0.000 0.000 2.155 302 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 302 K C 2.020 178.568 176.600 -0.086 0.000 1.052 302 K CA 1.209 57.463 56.287 -0.054 0.000 0.948 302 K CB -0.218 32.261 32.500 -0.035 0.000 0.728 302 K HN 0.327 nan 8.250 nan 0.000 0.448 303 R N 1.358 121.833 120.500 -0.041 0.000 2.082 303 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 303 R C 2.127 178.439 176.300 0.021 0.000 1.140 303 R CA 1.776 57.850 56.100 -0.044 0.000 0.920 303 R CB -0.544 29.703 30.300 -0.088 0.000 0.828 303 R HN 0.091 nan 8.270 nan 0.000 0.430 304 V N 1.758 121.762 119.914 0.150 0.000 2.278 304 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 304 V C 2.449 178.395 176.094 -0.246 0.000 1.062 304 V CA 2.402 64.769 62.300 0.111 0.000 1.038 304 V CB -0.712 31.207 31.823 0.160 0.000 0.646 304 V HN 0.542 nan 8.190 nan 0.000 0.447 305 E N -0.363 119.416 120.200 -0.701 0.000 2.085 305 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 305 E C 2.298 178.667 176.600 -0.384 0.000 0.994 305 E CA 1.763 57.526 56.400 -1.062 0.000 0.801 305 E CB -0.094 28.999 29.700 -1.012 0.000 0.743 305 E HN 0.719 nan 8.360 nan 0.000 0.453 306 E N -0.710 119.354 120.200 -0.226 0.000 2.152 306 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 306 E C 1.764 178.323 176.600 -0.069 0.000 0.983 306 E CA 1.277 57.606 56.400 -0.118 0.000 0.818 306 E CB 0.167 29.810 29.700 -0.095 0.000 0.758 306 E HN 0.240 nan 8.360 nan 0.000 0.467 307 T N 1.344 115.878 114.554 -0.035 0.000 2.867 307 T HA -0.086 4.263 4.350 -0.000 0.000 0.268 307 T C 1.876 176.586 174.700 0.017 0.000 1.057 307 T CA 0.717 62.833 62.100 0.027 0.000 1.136 307 T CB -0.020 68.942 68.868 0.157 0.000 0.874 307 T HN 0.151 nan 8.240 nan 0.000 0.466 308 L N 0.382 121.605 121.223 -0.000 0.000 2.068 308 L HA 0.045 4.385 4.340 -0.000 0.000 0.204 308 L C 2.571 179.449 176.870 0.014 0.000 1.076 308 L CA 1.117 55.969 54.840 0.021 0.000 0.753 308 L CB -0.547 41.545 42.059 0.055 0.000 0.910 308 L HN 0.149 nan 8.230 nan 0.000 0.439 309 K N 0.557 120.956 120.400 -0.002 0.000 2.173 309 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 309 K C 1.959 178.559 176.600 -0.000 0.000 1.046 309 K CA 1.399 57.687 56.287 0.003 0.000 0.929 309 K CB -0.221 32.274 32.500 -0.009 0.000 0.720 309 K HN 0.339 nan 8.250 nan 0.000 0.453 310 I N 0.193 120.759 120.570 -0.006 0.000 2.480 310 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 310 I C 2.064 178.180 176.117 -0.001 0.000 1.124 310 I CA 0.449 61.744 61.300 -0.008 0.000 1.444 310 I CB -0.169 37.821 38.000 -0.017 0.000 1.098 310 I HN 0.032 nan 8.210 nan 0.000 0.428 311 A N 0.520 123.344 122.820 0.006 0.000 2.255 311 A HA -0.020 4.300 4.320 -0.000 0.000 0.206 311 A C 1.249 178.840 177.584 0.012 0.000 1.193 311 A CA 0.395 52.438 52.037 0.010 0.000 0.794 311 A CB -0.533 18.479 19.000 0.019 0.000 0.794 311 A HN 0.424 nan 8.150 nan 0.000 0.481 312 Q N -0.285 119.522 119.800 0.011 0.000 2.370 312 Q HA 0.306 4.646 4.340 -0.000 0.000 0.186 312 Q C -0.574 175.430 176.000 0.008 0.000 1.093 312 Q CA -0.202 55.609 55.803 0.013 0.000 1.142 312 Q CB 0.357 29.103 28.738 0.015 0.000 1.175 312 Q HN 0.249 nan 8.270 nan 0.000 0.625 313 E N 1.880 122.085 120.200 0.007 0.000 2.241 313 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 313 E C -2.367 174.232 176.600 -0.002 0.000 0.882 313 E CA -1.801 54.601 56.400 0.003 0.000 0.769 313 E CB 1.523 31.227 29.700 0.006 0.000 1.185 313 E HN 0.413 nan 8.360 nan 0.000 0.415 314 P HA -0.024 nan 4.420 nan 0.000 0.260 314 P C 0.011 177.296 177.300 -0.026 0.000 1.172 314 P CA 0.022 63.108 63.100 -0.023 0.000 0.760 314 P CB 0.461 32.143 31.700 -0.029 0.000 0.773 315 V N 3.218 123.111 119.914 -0.034 0.000 2.583 315 V HA 0.035 4.155 4.120 -0.000 0.000 0.287 315 V C 1.251 177.298 176.094 -0.079 0.000 1.051 315 V CA -0.208 62.075 62.300 -0.029 0.000 1.010 315 V CB 1.154 32.976 31.823 -0.001 0.000 0.988 315 V HN 0.781 nan 8.190 nan 0.000 0.478 316 S N 4.624 120.294 115.700 -0.051 0.000 2.555 316 S HA 0.020 4.490 4.470 -0.000 0.000 0.293 316 S C 1.223 175.721 174.600 -0.169 0.000 1.248 316 S CA -0.241 57.911 58.200 -0.080 0.000 1.096 316 S CB -0.227 62.953 63.200 -0.033 0.000 0.881 316 S HN 0.711 nan 8.310 nan 0.000 0.498 317 L N 4.057 125.149 121.223 -0.219 0.000 2.197 317 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 317 L C 1.082 177.785 176.870 -0.279 0.000 1.095 317 L CA 1.468 56.120 54.840 -0.314 0.000 0.764 317 L CB -0.185 41.747 42.059 -0.213 0.000 0.897 317 L HN 0.794 nan 8.230 nan 0.000 0.436 318 E N 0.212 120.275 120.200 -0.228 0.000 2.101 318 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 318 E C -1.035 175.504 176.600 -0.101 0.000 0.897 318 E CA -0.456 55.732 56.400 -0.353 0.000 0.744 318 E CB 1.149 30.506 29.700 -0.571 0.000 1.140 318 E HN -0.014 nan 8.360 nan 0.000 0.419 319 T N 3.011 117.691 114.554 0.211 0.000 3.097 319 T HA 0.283 4.633 4.350 -0.000 0.000 0.332 319 T C -2.806 172.124 174.700 0.383 0.000 1.269 319 T CA -1.324 60.989 62.100 0.355 0.000 1.076 319 T CB 1.899 70.928 68.868 0.269 0.000 1.209 319 T HN 0.226 nan 8.240 nan 0.000 0.474 320 P HA 0.071 nan 4.420 nan 0.000 0.255 320 P C -0.790 176.466 177.300 -0.074 0.000 1.161 320 P CA 0.033 63.160 63.100 0.045 0.000 0.768 320 P CB 0.211 31.911 31.700 -0.001 0.000 0.746 321 I N 2.679 123.145 120.570 -0.173 0.000 2.603 321 I HA 0.526 4.696 4.170 -0.000 0.000 0.300 321 I C 1.049 176.996 176.117 -0.284 0.000 1.017 321 I CA 0.246 61.326 61.300 -0.367 0.000 1.098 321 I CB 1.310 38.869 38.000 -0.734 0.000 1.279 321 I HN 0.695 nan 8.210 nan 0.000 0.437 322 G N 7.223 115.865 108.800 -0.263 0.000 2.611 322 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.301 322 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.301 322 G C 0.134 174.978 174.900 -0.094 0.000 1.233 322 G CA 0.509 45.519 45.100 -0.149 0.000 0.993 322 G HN 0.639 nan 8.290 nan 0.000 0.553 323 D N 3.432 123.798 120.400 -0.056 0.000 2.885 323 D HA 0.295 4.935 4.640 -0.000 0.000 0.234 323 D C 1.185 177.452 176.300 -0.055 0.000 1.129 323 D CA 0.688 54.663 54.000 -0.043 0.000 0.991 323 D CB -1.057 39.730 40.800 -0.022 0.000 1.137 323 D HN 0.593 nan 8.370 nan 0.000 0.459 324 E N 0.152 120.306 120.200 -0.076 0.000 3.379 324 E HA -0.210 4.140 4.350 -0.000 0.000 0.257 324 E C 0.124 176.671 176.600 -0.087 0.000 0.882 324 E CA 0.774 57.120 56.400 -0.091 0.000 0.962 324 E CB 0.496 30.145 29.700 -0.084 0.000 0.900 324 E HN 0.358 nan 8.360 nan 0.000 0.560 325 K N 2.511 122.845 120.400 -0.110 0.000 2.941 325 K HA -0.018 4.302 4.320 -0.000 0.000 0.249 325 K C 0.651 177.150 176.600 -0.168 0.000 2.165 325 K CA 0.334 56.556 56.287 -0.108 0.000 1.282 325 K CB 0.084 32.543 32.500 -0.068 0.000 2.449 325 K HN 0.519 nan 8.250 nan 0.000 0.426 326 D N 0.456 120.767 120.400 -0.149 0.000 2.929 326 D HA 0.017 4.656 4.640 -0.000 0.000 0.291 326 D C 0.590 176.778 176.300 -0.186 0.000 1.086 326 D CA 0.081 53.969 54.000 -0.187 0.000 0.971 326 D CB -0.578 40.171 40.800 -0.085 0.000 1.275 326 D HN -0.020 nan 8.370 nan 0.000 0.469 327 S N 0.239 115.913 115.700 -0.044 0.000 3.448 327 S HA -0.065 4.405 4.470 -0.000 0.000 0.408 327 S C -0.262 174.400 174.600 0.103 0.000 1.128 327 S CA -0.217 58.038 58.200 0.092 0.000 1.339 327 S CB -1.477 61.811 63.200 0.146 0.000 0.915 327 S HN 0.181 nan 8.310 nan 0.000 0.546 328 F N 6.327 126.350 119.950 0.122 0.000 2.411 328 F HA 0.225 4.752 4.527 -0.000 0.000 0.350 328 F C 1.222 177.129 175.800 0.179 0.000 1.114 328 F CA -1.136 56.930 58.000 0.110 0.000 1.135 328 F CB 0.533 39.596 39.000 0.104 0.000 1.120 328 F HN 0.696 nan 8.300 nan 0.000 0.495 329 Y N 3.836 124.294 120.300 0.264 0.000 1.790 329 Y HA -0.408 4.142 4.550 -0.000 0.000 0.200 329 Y C 2.314 178.304 175.900 0.150 0.000 1.089 329 Y CA 1.932 60.060 58.100 0.047 0.000 0.953 329 Y CB -1.086 37.379 38.460 0.008 0.000 0.794 329 Y HN 0.730 nan 8.280 nan 0.000 0.558 330 G N -0.715 108.299 108.800 0.357 0.000 2.817 330 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.226 330 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.226 330 G C 1.324 176.389 174.900 0.275 0.000 1.115 330 G CA 1.653 46.866 45.100 0.188 0.000 0.750 330 G HN 0.602 nan 8.290 nan 0.000 0.637 331 D N -1.007 119.602 120.400 0.349 0.000 2.392 331 D HA 0.025 4.665 4.640 -0.000 0.000 0.228 331 D C 1.473 177.940 176.300 0.277 0.000 1.003 331 D CA 0.245 54.412 54.000 0.278 0.000 0.917 331 D CB -0.202 40.743 40.800 0.242 0.000 0.890 331 D HN 0.335 nan 8.370 nan 0.000 0.532 332 F N -0.116 119.924 119.950 0.151 0.000 2.721 332 F HA 0.332 4.859 4.527 -0.000 0.000 0.301 332 F C 0.584 176.456 175.800 0.119 0.000 1.096 332 F CA -0.260 57.814 58.000 0.123 0.000 1.308 332 F CB 0.199 39.271 39.000 0.120 0.000 1.086 332 F HN -0.101 nan 8.300 nan 0.000 0.587 333 I N 1.988 122.725 120.570 0.277 0.000 2.315 333 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 333 I C -1.791 174.376 176.117 0.083 0.000 1.006 333 I CA -1.824 59.572 61.300 0.159 0.000 1.265 333 I CB 0.567 38.632 38.000 0.108 0.000 1.387 333 I HN -0.133 nan 8.210 nan 0.000 0.475 334 P HA 0.261 nan 4.420 nan 0.000 0.297 334 P C -1.292 176.015 177.300 0.012 0.000 1.303 334 P CA -0.389 62.726 63.100 0.024 0.000 0.753 334 P CB 0.419 32.128 31.700 0.015 0.000 1.281 335 D N -2.739 117.662 120.400 0.002 0.000 2.450 335 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 335 D C 0.056 176.339 176.300 -0.028 0.000 1.020 335 D CA -0.469 53.527 54.000 -0.007 0.000 1.010 335 D CB 1.869 42.678 40.800 0.016 0.000 1.342 335 D HN 0.220 nan 8.370 nan 0.000 0.530 336 E N -1.630 118.533 120.200 -0.061 0.000 3.001 336 E HA 0.061 4.411 4.350 -0.000 0.000 0.211 336 E C 1.420 177.991 176.600 -0.048 0.000 1.026 336 E CA -0.127 56.224 56.400 -0.081 0.000 1.614 336 E CB 0.016 29.631 29.700 -0.141 0.000 1.672 336 E HN 0.462 nan 8.360 nan 0.000 0.869 337 H N 0.840 119.913 119.070 0.005 0.000 2.321 337 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 337 H C 0.387 175.718 175.328 0.005 0.000 1.102 337 H CA 1.063 57.114 56.048 0.005 0.000 1.266 337 H CB -0.432 29.332 29.762 0.003 0.000 1.363 337 H HN 0.117 nan 8.280 nan 0.000 0.492 338 L N 3.132 124.442 121.223 0.145 0.000 2.433 338 L HA 0.155 4.495 4.340 -0.000 0.000 0.275 338 L C -2.033 174.867 176.870 0.049 0.000 1.128 338 L CA -1.713 53.175 54.840 0.079 0.000 0.875 338 L CB 0.234 42.329 42.059 0.061 0.000 1.171 338 L HN -0.095 nan 8.230 nan 0.000 0.463 339 P HA 0.065 nan 4.420 nan 0.000 0.276 339 P C -0.449 176.864 177.300 0.021 0.000 1.243 339 P CA -0.307 62.810 63.100 0.029 0.000 0.768 339 P CB 0.875 32.591 31.700 0.027 0.000 0.856 340 S N 3.892 119.602 115.700 0.016 0.000 2.548 340 S HA 0.220 4.690 4.470 -0.000 0.000 0.277 340 S C -1.599 173.007 174.600 0.011 0.000 1.315 340 S CA -0.985 57.222 58.200 0.012 0.000 1.050 340 S CB 0.330 63.534 63.200 0.008 0.000 0.918 340 S HN 0.256 nan 8.310 nan 0.000 0.497 341 P HA -0.288 nan 4.420 nan 0.000 0.236 341 P C 1.298 178.604 177.300 0.008 0.000 1.136 341 P CA 1.547 64.652 63.100 0.008 0.000 0.948 341 P CB -0.199 31.505 31.700 0.006 0.000 0.766 342 V N -0.812 119.107 119.914 0.008 0.000 2.626 342 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 342 V C 1.899 178.000 176.094 0.012 0.000 1.067 342 V CA 2.081 64.386 62.300 0.009 0.000 1.081 342 V CB -0.913 30.916 31.823 0.009 0.000 0.686 342 V HN 0.176 nan 8.190 nan 0.000 0.468 343 D N 0.562 120.970 120.400 0.013 0.000 2.162 343 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 343 D C 2.255 178.564 176.300 0.016 0.000 0.964 343 D CA 1.366 55.376 54.000 0.016 0.000 0.847 343 D CB -0.090 40.721 40.800 0.018 0.000 0.988 343 D HN 0.417 nan 8.370 nan 0.000 0.480 344 A N 1.099 123.928 122.820 0.014 0.000 2.076 344 A HA -0.031 4.288 4.320 -0.000 0.000 0.220 344 A C 2.166 179.757 177.584 0.010 0.000 1.160 344 A CA 1.825 53.870 52.037 0.013 0.000 0.653 344 A CB -0.304 18.704 19.000 0.012 0.000 0.801 344 A HN 0.235 nan 8.150 nan 0.000 0.455 345 A N -1.717 121.109 122.820 0.010 0.000 2.030 345 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 345 A C 2.153 179.741 177.584 0.008 0.000 1.164 345 A CA 1.628 53.670 52.037 0.007 0.000 0.697 345 A CB -0.615 18.389 19.000 0.006 0.000 0.827 345 A HN 0.363 nan 8.150 nan 0.000 0.457 346 T N -0.194 114.367 114.554 0.011 0.000 2.857 346 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 346 T C 2.034 176.741 174.700 0.011 0.000 1.048 346 T CA 1.666 63.774 62.100 0.013 0.000 1.139 346 T CB -0.165 68.715 68.868 0.020 0.000 0.874 346 T HN 0.424 nan 8.240 nan 0.000 0.455 347 Q N 0.848 120.656 119.800 0.013 0.000 2.226 347 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 347 Q C 2.499 178.504 176.000 0.008 0.000 0.975 347 Q CA 0.980 56.790 55.803 0.012 0.000 0.866 347 Q CB -0.495 28.251 28.738 0.013 0.000 0.915 347 Q HN 0.435 nan 8.270 nan 0.000 0.440 348 S N -0.459 115.245 115.700 0.006 0.000 2.344 348 S HA -0.110 4.360 4.470 -0.000 0.000 0.217 348 S C 1.741 176.341 174.600 0.000 0.000 1.033 348 S CA 1.019 59.221 58.200 0.003 0.000 1.017 348 S CB -0.415 62.786 63.200 0.003 0.000 0.941 348 S HN 0.452 nan 8.310 nan 0.000 0.430 349 L N 0.522 121.744 121.223 -0.002 0.000 2.017 349 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 349 L C 2.518 179.382 176.870 -0.010 0.000 1.073 349 L CA 1.336 56.172 54.840 -0.007 0.000 0.745 349 L CB -0.365 41.689 42.059 -0.009 0.000 0.894 349 L HN 0.391 nan 8.230 nan 0.000 0.432 350 L N -0.785 120.434 121.223 -0.006 0.000 1.970 350 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 350 L C 2.740 179.608 176.870 -0.004 0.000 1.071 350 L CA 2.101 56.937 54.840 -0.007 0.000 0.751 350 L CB -0.639 41.421 42.059 0.003 0.000 0.889 350 L HN 0.371 nan 8.230 nan 0.000 0.432 351 S N -0.643 115.057 115.700 0.001 0.000 2.456 351 S HA -0.330 4.140 4.470 -0.000 0.000 0.232 351 S C 1.901 176.502 174.600 0.001 0.000 1.046 351 S CA 2.042 60.244 58.200 0.003 0.000 1.175 351 S CB -0.590 62.613 63.200 0.005 0.000 1.129 351 S HN 0.580 nan 8.310 nan 0.000 0.420 352 E N 0.067 120.267 120.200 -0.001 0.000 2.108 352 E HA -0.252 4.098 4.350 -0.000 0.000 0.203 352 E C 2.240 178.838 176.600 -0.004 0.000 1.022 352 E CA 1.766 58.165 56.400 -0.001 0.000 0.823 352 E CB -0.271 29.427 29.700 -0.003 0.000 0.744 352 E HN 0.533 nan 8.360 nan 0.000 0.456 353 E N 0.439 120.632 120.200 -0.011 0.000 2.106 353 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 353 E C 1.953 178.546 176.600 -0.011 0.000 0.984 353 E CA 0.604 56.993 56.400 -0.019 0.000 0.806 353 E CB 0.033 29.712 29.700 -0.036 0.000 0.750 353 E HN 0.199 nan 8.360 nan 0.000 0.458 354 L N 0.026 121.246 121.223 -0.006 0.000 2.179 354 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 354 L C 2.380 179.260 176.870 0.017 0.000 1.096 354 L CA 1.091 55.934 54.840 0.005 0.000 0.779 354 L CB -0.192 41.869 42.059 0.004 0.000 0.922 354 L HN 0.175 nan 8.230 nan 0.000 0.443 355 E N 0.419 120.627 120.200 0.012 0.000 2.347 355 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 355 E C 1.941 178.552 176.600 0.018 0.000 1.008 355 E CA 0.703 57.112 56.400 0.014 0.000 0.852 355 E CB 0.289 29.994 29.700 0.009 0.000 0.783 355 E HN 0.383 nan 8.360 nan 0.000 0.505 356 K N -0.281 120.131 120.400 0.021 0.000 2.166 356 K HA 0.106 4.426 4.320 -0.000 0.000 0.201 356 K C 1.602 178.238 176.600 0.060 0.000 1.052 356 K CA 0.749 57.053 56.287 0.028 0.000 0.969 356 K CB 0.306 32.815 32.500 0.016 0.000 0.761 356 K HN 0.018 nan 8.250 nan 0.000 0.459 357 A N 1.032 123.898 122.820 0.077 0.000 2.327 357 A HA 0.102 4.422 4.320 -0.000 0.000 0.228 357 A C 1.554 179.192 177.584 0.091 0.000 1.275 357 A CA 0.149 52.285 52.037 0.165 0.000 0.875 357 A CB -0.312 18.788 19.000 0.167 0.000 0.925 357 A HN 0.248 nan 8.150 nan 0.000 0.493 358 L N -0.820 120.431 121.223 0.046 0.000 2.286 358 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 358 L C 2.638 179.511 176.870 0.005 0.000 1.068 358 L CA 1.458 56.310 54.840 0.020 0.000 0.811 358 L CB -0.089 41.980 42.059 0.018 0.000 0.989 358 L HN 0.452 nan 8.230 nan 0.000 0.467 359 S N -0.579 115.127 115.700 0.010 0.000 2.383 359 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 359 S C 1.331 175.921 174.600 -0.016 0.000 1.026 359 S CA 0.506 58.706 58.200 0.000 0.000 0.981 359 S CB -0.442 62.763 63.200 0.008 0.000 0.818 359 S HN 0.258 nan 8.310 nan 0.000 0.472 360 K N 2.006 122.393 120.400 -0.023 0.000 3.277 360 K HA 0.365 4.685 4.320 -0.000 0.000 0.291 360 K C -0.359 176.165 176.600 -0.127 0.000 0.994 360 K CA 0.164 56.407 56.287 -0.074 0.000 1.147 360 K CB -1.045 31.394 32.500 -0.101 0.000 1.185 360 K HN 0.497 nan 8.250 nan 0.000 0.422 361 L N -0.281 120.896 121.223 -0.077 0.000 2.415 361 L HA 0.208 4.548 4.340 -0.000 0.000 0.256 361 L C -0.078 176.764 176.870 -0.047 0.000 1.010 361 L CA -0.882 53.913 54.840 -0.074 0.000 0.826 361 L CB 2.250 44.272 42.059 -0.063 0.000 1.405 361 L HN 0.004 nan 8.230 nan 0.000 0.410 362 S N -0.229 115.443 115.700 -0.047 0.000 2.681 362 S HA 0.025 4.495 4.470 -0.000 0.000 0.313 362 S C 0.929 175.513 174.600 -0.027 0.000 1.137 362 S CA -0.480 57.699 58.200 -0.035 0.000 1.045 362 S CB 0.592 63.767 63.200 -0.041 0.000 1.208 362 S HN 0.742 nan 8.310 nan 0.000 0.523 363 E N 3.897 124.089 120.200 -0.014 0.000 2.370 363 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 363 E C 1.246 177.859 176.600 0.021 0.000 1.037 363 E CA 1.170 57.573 56.400 0.003 0.000 0.845 363 E CB -0.297 29.407 29.700 0.007 0.000 0.753 363 E HN 0.706 nan 8.360 nan 0.000 0.507 364 R N -0.150 120.355 120.500 0.007 0.000 2.211 364 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 364 R C 1.383 177.654 176.300 -0.049 0.000 1.144 364 R CA 1.724 57.838 56.100 0.023 0.000 0.992 364 R CB -0.020 30.271 30.300 -0.014 0.000 0.869 364 R HN 0.245 nan 8.270 nan 0.000 0.462 365 E N -2.205 117.945 120.200 -0.083 0.000 2.608 365 E HA 0.199 4.549 4.350 -0.000 0.000 0.204 365 E C 1.252 177.828 176.600 -0.039 0.000 0.884 365 E CA 0.520 56.828 56.400 -0.153 0.000 1.533 365 E CB 0.140 29.697 29.700 -0.238 0.000 1.559 365 E HN 0.124 nan 8.360 nan 0.000 0.864 366 A N 1.528 124.335 122.820 -0.022 0.000 1.841 366 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 366 A C 1.789 179.389 177.584 0.026 0.000 1.199 366 A CA 1.847 53.882 52.037 -0.004 0.000 0.621 366 A CB -0.528 18.466 19.000 -0.010 0.000 0.835 366 A HN 0.245 nan 8.150 nan 0.000 0.445 367 M N 0.279 119.903 119.600 0.040 0.000 2.706 367 M HA -0.054 4.426 4.480 -0.000 0.000 0.253 367 M C 1.554 177.906 176.300 0.087 0.000 1.063 367 M CA 0.736 56.069 55.300 0.055 0.000 1.067 367 M CB -1.438 31.192 32.600 0.050 0.000 1.423 367 M HN 0.306 nan 8.290 nan 0.000 0.530 368 V N -1.541 118.442 119.914 0.115 0.000 2.922 368 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 368 V C 2.173 178.332 176.094 0.110 0.000 1.094 368 V CA 0.627 63.026 62.300 0.165 0.000 1.106 368 V CB -0.337 31.675 31.823 0.315 0.000 0.799 368 V HN 0.323 nan 8.190 nan 0.000 0.474 369 L N 0.293 121.560 121.223 0.074 0.000 2.249 369 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 369 L C 2.500 179.396 176.870 0.044 0.000 1.090 369 L CA 1.171 56.042 54.840 0.052 0.000 0.802 369 L CB -0.463 41.616 42.059 0.033 0.000 0.947 369 L HN 0.305 nan 8.230 nan 0.000 0.453 370 K N 1.319 121.744 120.400 0.041 0.000 1.987 370 K HA -0.219 4.101 4.320 -0.000 0.000 0.216 370 K C 2.051 178.671 176.600 0.034 0.000 1.051 370 K CA 1.824 58.130 56.287 0.033 0.000 0.942 370 K CB -0.239 32.279 32.500 0.030 0.000 0.722 370 K HN 0.207 nan 8.250 nan 0.000 0.444 371 L N 0.351 121.598 121.223 0.040 0.000 2.217 371 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 371 L C 2.726 179.620 176.870 0.039 0.000 1.107 371 L CA 0.462 55.324 54.840 0.037 0.000 0.783 371 L CB -0.379 41.703 42.059 0.040 0.000 0.919 371 L HN 0.184 nan 8.230 nan 0.000 0.442 372 R N 1.102 121.630 120.500 0.047 0.000 2.127 372 R HA -0.163 4.177 4.340 -0.000 0.000 0.228 372 R C 2.302 178.624 176.300 0.036 0.000 1.125 372 R CA 1.723 57.850 56.100 0.046 0.000 0.904 372 R CB -0.318 30.015 30.300 0.054 0.000 0.831 372 R HN 0.101 nan 8.270 nan 0.000 0.431 373 K N -0.570 119.850 120.400 0.034 0.000 2.025 373 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 373 K C 2.069 178.686 176.600 0.027 0.000 1.049 373 K CA 1.436 57.741 56.287 0.030 0.000 0.933 373 K CB -1.235 31.283 32.500 0.029 0.000 0.714 373 K HN 0.395 nan 8.250 nan 0.000 0.438 374 G N 2.573 111.390 108.800 0.028 0.000 2.910 374 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 374 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 374 G C 1.518 176.432 174.900 0.023 0.000 1.406 374 G CA 0.923 46.038 45.100 0.025 0.000 0.816 374 G HN 0.178 nan 8.290 nan 0.000 0.669 375 L N 0.725 121.962 121.223 0.024 0.000 1.915 375 L HA -0.052 4.288 4.340 -0.000 0.000 0.225 375 L C 2.881 179.763 176.870 0.020 0.000 1.084 375 L CA 1.759 56.612 54.840 0.021 0.000 0.788 375 L CB -0.664 41.409 42.059 0.022 0.000 0.892 375 L HN 0.438 nan 8.230 nan 0.000 0.434 376 I N -1.560 119.024 120.570 0.023 0.000 2.186 376 I HA -0.015 4.155 4.170 -0.000 0.000 0.228 376 I C 0.150 176.279 176.117 0.020 0.000 1.062 376 I CA 1.230 62.542 61.300 0.020 0.000 1.347 376 I CB -0.251 37.762 38.000 0.022 0.000 1.122 376 I HN 0.457 nan 8.210 nan 0.000 0.402 377 D N -0.758 119.656 120.400 0.023 0.000 2.685 377 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 377 D C -0.367 175.949 176.300 0.026 0.000 1.233 377 D CA -0.322 53.691 54.000 0.022 0.000 0.760 377 D CB 1.057 41.868 40.800 0.018 0.000 1.410 377 D HN 0.299 nan 8.370 nan 0.000 0.439 385 E N 0.750 120.969 120.200 0.032 0.000 2.315 385 E HA -0.331 4.019 4.350 -0.000 0.000 0.215 385 E C 1.808 178.434 176.600 0.045 0.000 1.069 385 E CA 1.737 58.160 56.400 0.038 0.000 0.859 385 E CB -0.627 29.090 29.700 0.028 0.000 0.743 385 E HN 0.350 nan 8.360 nan 0.000 0.469 386 V N 1.458 121.392 119.914 0.034 0.000 2.231 386 V HA -0.144 3.975 4.120 -0.000 0.000 0.239 386 V C 1.897 178.014 176.094 0.039 0.000 1.035 386 V CA 2.730 65.049 62.300 0.032 0.000 0.989 386 V CB -0.920 30.915 31.823 0.019 0.000 0.636 386 V HN 0.350 nan 8.190 nan 0.000 0.457 387 G N -1.465 107.351 108.800 0.027 0.000 3.262 387 G HA2 0.269 4.229 3.960 -0.000 0.000 0.222 387 G HA3 0.269 4.229 3.960 -0.000 0.000 0.222 387 G C 1.176 176.100 174.900 0.040 0.000 1.269 387 G CA 0.799 45.910 45.100 0.019 0.000 1.032 387 G HN 0.918 nan 8.290 nan 0.000 0.502 388 A N 0.757 123.622 122.820 0.076 0.000 1.821 388 A HA 0.268 4.588 4.320 -0.000 0.000 0.215 388 A C 0.837 178.537 177.584 0.193 0.000 1.214 388 A CA 0.354 52.462 52.037 0.118 0.000 0.608 388 A CB -0.417 18.656 19.000 0.122 0.000 0.862 388 A HN 0.340 nan 8.150 nan 0.000 0.448 389 F N -1.126 118.851 119.950 0.044 0.000 2.389 389 F HA 0.439 4.966 4.527 -0.000 0.000 0.337 389 F C 0.864 176.728 175.800 0.106 0.000 1.112 389 F CA -1.723 56.327 58.000 0.083 0.000 1.192 389 F CB 0.449 39.495 39.000 0.077 0.000 1.185 389 F HN 0.359 nan 8.300 nan 0.000 0.552 390 F N 3.006 122.458 119.950 -0.831 0.000 2.024 390 F HA -0.107 4.419 4.527 -0.000 0.000 0.301 390 F C 1.909 177.516 175.800 -0.322 0.000 1.256 390 F CA 2.651 60.292 58.000 -0.599 0.000 1.205 390 F CB -0.807 37.712 39.000 -0.801 0.000 0.943 390 F HN 0.490 nan 8.300 nan 0.000 0.529 391 G N -0.321 108.516 108.800 0.063 0.000 2.615 391 G HA2 0.090 4.050 3.960 -0.000 0.000 0.213 391 G HA3 0.090 4.050 3.960 -0.000 0.000 0.213 391 G C 0.199 175.227 174.900 0.214 0.000 1.215 391 G CA 0.442 45.624 45.100 0.137 0.000 0.843 391 G HN 0.358 nan 8.290 nan 0.000 0.571 392 V N 2.168 122.315 119.914 0.389 0.000 3.103 392 V HA 0.037 4.157 4.120 -0.000 0.000 0.292 392 V C 1.215 177.454 176.094 0.241 0.000 1.269 392 V CA 0.480 62.967 62.300 0.311 0.000 1.370 392 V CB 0.169 32.176 31.823 0.308 0.000 0.945 392 V HN 0.416 nan 8.190 nan 0.000 0.521 393 T N 4.458 119.090 114.554 0.129 0.000 2.715 393 T HA 0.181 4.531 4.350 -0.000 0.000 0.320 393 T C 1.438 176.184 174.700 0.077 0.000 1.046 393 T CA -0.392 61.762 62.100 0.089 0.000 0.983 393 T CB 0.370 69.269 68.868 0.051 0.000 1.183 393 T HN 0.616 nan 8.240 nan 0.000 0.522 394 R N 0.534 121.066 120.500 0.052 0.000 2.070 394 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 394 R C 2.405 178.710 176.300 0.009 0.000 1.138 394 R CA 1.421 57.542 56.100 0.035 0.000 0.936 394 R CB -0.431 29.886 30.300 0.028 0.000 0.839 394 R HN 0.715 nan 8.270 nan 0.000 0.429 395 E N 0.667 120.871 120.200 0.006 0.000 2.394 395 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 395 E C 1.781 178.368 176.600 -0.022 0.000 1.029 395 E CA 0.926 57.323 56.400 -0.006 0.000 0.855 395 E CB 0.061 29.760 29.700 -0.001 0.000 0.770 395 E HN 0.150 nan 8.360 nan 0.000 0.527 396 R N -0.464 120.016 120.500 -0.033 0.000 2.334 396 R HA 0.161 4.501 4.340 -0.000 0.000 0.212 396 R C 1.743 177.967 176.300 -0.127 0.000 0.897 396 R CA -0.130 55.928 56.100 -0.071 0.000 1.056 396 R CB 0.334 30.593 30.300 -0.067 0.000 1.046 396 R HN 0.173 nan 8.270 nan 0.000 0.513 397 I N 0.597 121.106 120.570 -0.101 0.000 2.146 397 I HA -0.233 3.937 4.170 -0.000 0.000 0.231 397 I C 2.571 178.640 176.117 -0.080 0.000 1.063 397 I CA 0.788 62.017 61.300 -0.117 0.000 1.340 397 I CB -0.501 37.476 38.000 -0.038 0.000 1.100 397 I HN 0.146 nan 8.210 nan 0.000 0.403 398 R N 1.369 121.844 120.500 -0.042 0.000 2.140 398 R HA -0.262 4.078 4.340 -0.000 0.000 0.250 398 R C 2.015 178.293 176.300 -0.037 0.000 1.150 398 R CA 1.850 57.933 56.100 -0.029 0.000 0.966 398 R CB -0.795 29.496 30.300 -0.015 0.000 0.869 398 R HN 0.464 nan 8.270 nan 0.000 0.445 399 Q N 0.608 120.380 119.800 -0.045 0.000 1.861 399 Q HA -0.201 4.138 4.340 -0.000 0.000 0.242 399 Q C 2.342 178.310 176.000 -0.053 0.000 1.025 399 Q CA 2.534 58.310 55.803 -0.046 0.000 0.886 399 Q CB -0.509 28.197 28.738 -0.053 0.000 0.969 399 Q HN 0.514 nan 8.270 nan 0.000 0.418 400 I N 0.634 121.158 120.570 -0.077 0.000 2.454 400 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 400 I C 2.475 178.553 176.117 -0.065 0.000 1.156 400 I CA 0.975 62.229 61.300 -0.077 0.000 1.433 400 I CB -0.449 37.486 38.000 -0.109 0.000 1.082 400 I HN 0.444 nan 8.210 nan 0.000 0.432 401 E N 1.976 122.137 120.200 -0.065 0.000 1.997 401 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 401 E C 1.814 178.400 176.600 -0.024 0.000 1.011 401 E CA 2.065 58.440 56.400 -0.042 0.000 0.847 401 E CB -0.074 29.606 29.700 -0.033 0.000 0.787 401 E HN 0.357 nan 8.360 nan 0.000 0.472 402 N N 0.487 119.176 118.700 -0.018 0.000 2.247 402 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 402 N C 1.488 176.994 175.510 -0.007 0.000 1.009 402 N CA 1.169 54.215 53.050 -0.007 0.000 0.872 402 N CB -0.053 38.430 38.487 -0.006 0.000 0.980 402 N HN 0.131 nan 8.380 nan 0.000 0.436 403 K N 0.198 120.587 120.400 -0.017 0.000 2.099 403 K HA 0.231 4.551 4.320 -0.000 0.000 0.203 403 K C 1.954 178.544 176.600 -0.018 0.000 1.047 403 K CA 0.765 57.041 56.287 -0.017 0.000 0.963 403 K CB -0.379 32.106 32.500 -0.026 0.000 0.759 403 K HN 0.141 nan 8.250 nan 0.000 0.451 404 A N 1.584 124.387 122.820 -0.029 0.000 1.858 404 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 404 A C 2.254 179.826 177.584 -0.020 0.000 1.190 404 A CA 1.335 53.350 52.037 -0.037 0.000 0.617 404 A CB -0.780 18.192 19.000 -0.047 0.000 0.827 404 A HN 0.175 nan 8.150 nan 0.000 0.443 405 L N -0.200 121.019 121.223 -0.007 0.000 1.997 405 L HA -0.265 4.075 4.340 -0.000 0.000 0.216 405 L C 2.784 179.676 176.870 0.035 0.000 1.074 405 L CA 2.300 57.148 54.840 0.013 0.000 0.763 405 L CB -0.466 41.602 42.059 0.015 0.000 0.890 405 L HN 0.377 nan 8.230 nan 0.000 0.434 406 R N -1.242 119.279 120.500 0.037 0.000 2.066 406 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 406 R C 2.312 178.670 176.300 0.095 0.000 1.131 406 R CA 1.286 57.426 56.100 0.067 0.000 0.955 406 R CB -0.372 29.955 30.300 0.046 0.000 0.851 406 R HN 0.106 nan 8.270 nan 0.000 0.432 407 K N 1.420 121.851 120.400 0.051 0.000 2.063 407 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 407 K C 1.941 178.588 176.600 0.077 0.000 1.048 407 K CA 1.084 57.401 56.287 0.051 0.000 0.928 407 K CB -0.465 32.024 32.500 -0.019 0.000 0.713 407 K HN 0.134 nan 8.250 nan 0.000 0.442 408 L N 0.701 121.943 121.223 0.032 0.000 2.191 408 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 408 L C 2.037 179.070 176.870 0.273 0.000 1.103 408 L CA 1.643 56.537 54.840 0.090 0.000 0.769 408 L CB -0.278 41.801 42.059 0.033 0.000 0.908 408 L HN 0.226 nan 8.230 nan 0.000 0.438 409 K N -1.791 118.709 120.400 0.168 0.000 2.167 409 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 409 K C 1.745 178.398 176.600 0.087 0.000 1.052 409 K CA 1.353 57.709 56.287 0.114 0.000 0.956 409 K CB -0.455 32.111 32.500 0.110 0.000 0.735 409 K HN 0.274 nan 8.250 nan 0.000 0.451 410 Y N 1.542 121.895 120.300 0.088 0.000 2.510 410 Y HA 0.009 4.559 4.550 -0.000 0.000 0.273 410 Y C 2.146 178.098 175.900 0.087 0.000 1.119 410 Y CA 0.759 58.896 58.100 0.062 0.000 1.286 410 Y CB 0.263 38.749 38.460 0.042 0.000 1.061 410 Y HN 0.359 nan 8.280 nan 0.000 0.542 411 H N -1.714 117.382 119.070 0.044 0.000 2.547 411 H HA 0.036 4.592 4.556 -0.000 0.000 0.272 411 H C 0.916 176.212 175.328 -0.053 0.000 0.989 411 H CA 1.158 57.213 56.048 0.011 0.000 1.214 411 H CB 0.235 30.008 29.762 0.018 0.000 1.389 411 H HN 0.257 nan 8.280 nan 0.000 0.577 412 E N 0.747 120.711 120.200 -0.393 0.000 2.307 412 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 412 E C 2.242 178.649 176.600 -0.321 0.000 0.975 412 E CA 0.387 56.520 56.400 -0.445 0.000 0.878 412 E CB 0.289 29.782 29.700 -0.346 0.000 0.845 412 E HN 0.372 nan 8.360 nan 0.000 0.488 413 S N 1.294 116.764 115.700 -0.383 0.000 2.370 413 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 413 S C 1.805 176.216 174.600 -0.316 0.000 1.033 413 S CA 0.964 58.881 58.200 -0.472 0.000 1.011 413 S CB 0.073 62.641 63.200 -1.053 0.000 0.852 413 S HN 0.161 nan 8.310 nan 0.000 0.457 414 R N 1.323 121.672 120.500 -0.251 0.000 2.127 414 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 414 R C 0.922 177.141 176.300 -0.135 0.000 1.133 414 R CA 1.072 57.093 56.100 -0.132 0.000 0.890 414 R CB -1.705 28.558 30.300 -0.063 0.000 0.804 414 R HN 0.257 nan 8.270 nan 0.000 0.443 415 T N 4.282 118.745 114.554 -0.151 0.000 3.162 415 T HA 0.107 4.457 4.350 -0.000 0.000 0.264 415 T C 0.350 174.946 174.700 -0.173 0.000 0.959 415 T CA -0.079 61.935 62.100 -0.143 0.000 1.118 415 T CB -0.069 68.714 68.868 -0.142 0.000 0.979 415 T HN 0.012 nan 8.240 nan 0.000 0.679 416 R N 3.635 124.048 120.500 -0.145 0.000 2.540 416 R HA 0.060 4.400 4.340 -0.000 0.000 0.317 416 R C 0.830 177.052 176.300 -0.129 0.000 1.233 416 R CA 0.040 56.053 56.100 -0.146 0.000 1.003 416 R CB 0.166 30.396 30.300 -0.115 0.000 1.034 416 R HN 0.457 nan 8.270 nan 0.000 0.483 417 K N 1.277 121.588 120.400 -0.149 0.000 2.306 417 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 417 K C 1.651 178.173 176.600 -0.130 0.000 1.083 417 K CA 0.564 56.778 56.287 -0.122 0.000 0.959 417 K CB 0.251 32.682 32.500 -0.115 0.000 0.994 417 K HN 0.159 nan 8.250 nan 0.000 0.492 418 L N 1.161 122.280 121.223 -0.172 0.000 2.416 418 L HA 0.122 4.462 4.340 -0.000 0.000 0.216 418 L C 2.149 178.819 176.870 -0.333 0.000 1.098 418 L CA 0.561 55.271 54.840 -0.216 0.000 0.840 418 L CB -0.597 41.330 42.059 -0.220 0.000 0.981 418 L HN 0.015 nan 8.230 nan 0.000 0.462 419 R N 1.842 122.158 120.500 -0.307 0.000 2.248 419 R HA -0.274 4.066 4.340 -0.000 0.000 0.236 419 R C 0.068 176.174 176.300 -0.323 0.000 1.111 419 R CA 2.149 58.052 56.100 -0.330 0.000 0.894 419 R CB -1.479 28.720 30.300 -0.168 0.000 0.905 419 R HN 0.317 nan 8.270 nan 0.000 0.426 420 D N 0.841 121.176 120.400 -0.107 0.000 2.540 420 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 420 D C -0.555 175.784 176.300 0.065 0.000 1.181 420 D CA 0.185 54.217 54.000 0.054 0.000 1.119 420 D CB -0.737 40.084 40.800 0.036 0.000 1.119 420 D HN 0.131 nan 8.370 nan 0.000 0.498 421 F N 1.137 121.078 119.950 -0.016 0.000 2.246 421 F HA -0.204 4.323 4.527 -0.000 0.000 0.439 421 F C 1.523 177.317 175.800 -0.009 0.000 0.890 421 F CA 0.139 58.132 58.000 -0.011 0.000 1.073 421 F CB -0.198 38.798 39.000 -0.008 0.000 0.843 421 F HN 0.391 nan 8.300 nan 0.000 0.515 422 L N 0.975 122.246 121.223 0.080 0.000 2.450 422 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 422 L C 1.376 178.294 176.870 0.080 0.000 1.149 422 L CA 0.818 55.692 54.840 0.056 0.000 0.816 422 L CB -0.406 41.663 42.059 0.016 0.000 0.932 422 L HN 0.625 nan 8.230 nan 0.000 0.449 423 D N 0.000 120.477 120.400 0.128 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.059 54.000 0.099 0.000 0.868 423 D CB 0.000 40.864 40.800 0.106 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683