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 3l59_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.930 174.900 0.051 0.000 0.946 58 G CA 0.000 45.145 45.100 0.075 0.000 0.502 59 S N 0.925 116.655 115.700 0.050 0.000 2.556 59 S HA 0.250 4.725 4.470 0.008 0.000 0.216 59 S C 0.174 174.508 174.600 -0.444 0.000 0.970 59 S CA 0.038 58.121 58.200 -0.195 0.000 0.912 59 S CB -0.064 62.956 63.200 -0.299 0.000 0.790 59 S HN 0.471 nan 8.310 nan 0.000 0.504 60 F N 0.552 120.521 119.950 0.032 0.000 2.739 60 F HA 0.344 4.875 4.527 0.008 0.000 0.345 60 F C 1.099 176.919 175.800 0.033 0.000 1.373 60 F CA -0.539 57.485 58.000 0.040 0.000 1.160 60 F CB 0.066 39.099 39.000 0.055 0.000 1.137 60 F HN -0.130 nan 8.300 nan 0.000 0.524 61 V N -0.169 119.809 119.914 0.106 0.000 2.688 61 V HA -0.275 3.850 4.120 0.008 0.000 0.256 61 V C 2.258 178.407 176.094 0.092 0.000 1.084 61 V CA 2.027 64.373 62.300 0.078 0.000 1.103 61 V CB -0.322 31.521 31.823 0.033 0.000 0.688 61 V HN 0.594 nan 8.190 nan 0.000 0.480 62 E N -0.569 119.701 120.200 0.116 0.000 2.347 62 E HA -0.084 4.271 4.350 0.008 0.000 0.196 62 E C 1.984 178.681 176.600 0.162 0.000 1.008 62 E CA 0.736 57.215 56.400 0.132 0.000 0.852 62 E CB 0.059 29.834 29.700 0.125 0.000 0.783 62 E HN 0.588 nan 8.360 nan 0.000 0.505 63 M N -0.100 119.600 119.600 0.167 0.000 2.331 63 M HA 0.137 4.621 4.480 0.008 0.000 0.266 63 M C -0.034 176.322 176.300 0.092 0.000 1.055 63 M CA -0.173 55.214 55.300 0.145 0.000 1.048 63 M CB 1.607 34.301 32.600 0.157 0.000 1.460 63 M HN -0.186 nan 8.290 nan 0.000 0.519 64 V N 2.867 122.830 119.914 0.082 0.000 2.585 64 V HA -0.036 4.089 4.120 0.008 0.000 0.296 64 V C 0.136 176.227 176.094 -0.004 0.000 1.035 64 V CA 0.543 62.865 62.300 0.036 0.000 1.084 64 V CB 0.373 32.215 31.823 0.030 0.000 0.953 64 V HN 0.534 nan 8.190 nan 0.000 0.483 65 D N 2.843 123.230 120.400 -0.022 0.000 3.017 65 D HA -0.160 4.485 4.640 0.008 0.000 0.220 65 D C 0.855 177.107 176.300 -0.079 0.000 1.141 65 D CA 1.202 55.173 54.000 -0.049 0.000 0.848 65 D CB -1.179 39.589 40.800 -0.053 0.000 1.102 65 D HN 0.911 nan 8.370 nan 0.000 0.427 66 N N 0.172 118.838 118.700 -0.056 0.000 2.336 66 N HA 0.001 4.746 4.740 0.008 0.000 0.189 66 N C 0.401 175.878 175.510 -0.054 0.000 1.113 66 N CA 0.163 53.175 53.050 -0.063 0.000 0.858 66 N CB 0.198 38.706 38.487 0.036 0.000 0.970 66 N HN 0.343 nan 8.380 nan 0.000 0.471 67 L N 0.139 121.320 121.223 -0.070 0.000 2.331 67 L HA 0.552 4.896 4.340 0.008 0.000 0.275 67 L C 0.316 177.090 176.870 -0.159 0.000 1.022 67 L CA -0.836 53.941 54.840 -0.104 0.000 0.812 67 L CB 1.667 43.696 42.059 -0.050 0.000 1.257 67 L HN -0.070 nan 8.230 nan 0.000 0.435 68 R N 0.369 120.634 120.500 -0.392 0.000 2.808 68 R HA 0.826 5.170 4.340 0.008 0.000 0.272 68 R C -0.448 175.506 176.300 -0.576 0.000 0.995 68 R CA -0.452 55.370 56.100 -0.464 0.000 0.917 68 R CB 2.374 32.340 30.300 -0.557 0.000 1.217 68 R HN 0.866 nan 8.270 nan 0.000 0.471 69 G N 0.986 109.595 108.800 -0.319 0.000 2.280 69 G HA2 0.008 3.972 3.960 0.008 0.000 0.277 69 G HA3 0.008 3.972 3.960 0.008 0.000 0.277 69 G C -1.814 172.720 174.900 -0.611 0.000 1.288 69 G CA -0.509 44.380 45.100 -0.351 0.000 1.075 69 G HN 0.673 nan 8.290 nan 0.000 0.480 70 K N -2.156 117.703 120.400 -0.903 0.000 2.597 70 K HA 0.651 4.975 4.320 0.008 0.000 0.282 70 K C 1.194 177.465 176.600 -0.548 0.000 0.975 70 K CA 0.111 55.973 56.287 -0.708 0.000 0.867 70 K CB 1.197 33.549 32.500 -0.246 0.000 1.465 70 K HN 1.403 nan 8.250 nan 0.000 0.417 71 S N 0.431 116.057 115.700 -0.123 0.000 2.380 71 S HA -0.209 4.266 4.470 0.008 0.000 0.229 71 S C 1.883 176.491 174.600 0.012 0.000 1.043 71 S CA 1.657 59.901 58.200 0.072 0.000 1.038 71 S CB -1.043 62.239 63.200 0.137 0.000 0.872 71 S HN 0.839 nan 8.310 nan 0.000 0.456 72 G N 0.561 109.354 108.800 -0.012 0.000 2.422 72 G HA2 -0.035 3.929 3.960 0.008 0.000 0.218 72 G HA3 -0.035 3.929 3.960 0.008 0.000 0.218 72 G C 1.455 176.365 174.900 0.017 0.000 1.140 72 G CA 0.619 45.723 45.100 0.006 0.000 0.775 72 G HN 0.663 nan 8.290 nan 0.000 0.545 73 Q N -0.729 119.074 119.800 0.006 0.000 2.189 73 Q HA 0.384 4.728 4.340 0.008 0.000 0.223 73 Q C 0.730 176.857 176.000 0.213 0.000 0.828 73 Q CA 0.174 56.038 55.803 0.102 0.000 0.967 73 Q CB 1.569 30.350 28.738 0.072 0.000 1.139 73 Q HN 0.453 nan 8.270 nan 0.000 0.497 74 G N 0.820 109.629 108.800 0.016 0.000 2.663 74 G HA2 -0.225 3.739 3.960 0.008 0.000 0.686 74 G HA3 -0.225 3.739 3.960 0.008 0.000 0.686 74 G C -1.372 173.446 174.900 -0.137 0.000 1.246 74 G CA -0.968 44.113 45.100 -0.031 0.000 0.795 74 G HN 0.143 nan 8.290 nan 0.000 0.627 75 Y N 0.478 120.769 120.300 -0.015 0.000 2.330 75 Y HA 0.651 5.205 4.550 0.007 0.000 0.336 75 Y C 0.747 176.615 175.900 -0.053 0.000 1.036 75 Y CA -0.190 57.876 58.100 -0.056 0.000 1.125 75 Y CB 1.638 40.046 38.460 -0.087 0.000 1.194 75 Y HN 0.777 nan 8.280 nan 0.000 0.469 76 Y N 0.616 120.953 120.300 0.061 0.000 2.570 76 Y HA 0.830 5.384 4.550 0.008 0.000 0.345 76 Y C -1.608 174.314 175.900 0.037 0.000 1.014 76 Y CA -1.715 56.385 58.100 0.001 0.000 1.063 76 Y CB 1.045 39.530 38.460 0.042 0.000 1.272 76 Y HN 0.391 nan 8.280 nan 0.000 0.477 77 V N 1.816 121.839 119.914 0.180 0.000 2.769 77 V HA 0.395 4.519 4.120 0.008 0.000 0.312 77 V C -0.739 175.460 176.094 0.174 0.000 1.061 77 V CA -0.842 61.525 62.300 0.111 0.000 0.931 77 V CB 1.768 33.600 31.823 0.015 0.000 1.010 77 V HN 0.996 nan 8.190 nan 0.000 0.433 78 E N 5.428 125.735 120.200 0.178 0.000 2.338 78 E HA 0.487 4.841 4.350 0.008 0.000 0.272 78 E C -0.805 175.836 176.600 0.069 0.000 1.029 78 E CA -0.210 56.285 56.400 0.158 0.000 0.872 78 E CB 0.878 30.696 29.700 0.197 0.000 1.015 78 E HN 0.699 nan 8.360 nan 0.000 0.417 79 M N 1.915 121.539 119.600 0.040 0.000 2.667 79 M HA 0.345 4.829 4.480 0.008 0.000 0.286 79 M C -0.820 175.486 176.300 0.009 0.000 1.270 79 M CA -0.956 54.338 55.300 -0.010 0.000 0.826 79 M CB 2.540 35.102 32.600 -0.063 0.000 1.743 79 M HN 0.570 nan 8.290 nan 0.000 0.460 80 T N -0.390 114.165 114.554 0.002 0.000 2.876 80 T HA 0.809 5.163 4.350 0.008 0.000 0.289 80 T C -0.776 173.933 174.700 0.016 0.000 1.014 80 T CA -0.813 61.293 62.100 0.010 0.000 0.986 80 T CB 1.555 70.429 68.868 0.010 0.000 1.021 80 T HN 0.698 nan 8.240 nan 0.000 0.458 81 V N -0.916 118.990 119.914 -0.013 0.000 2.709 81 V HA 0.994 5.119 4.120 0.008 0.000 0.308 81 V C 0.427 176.531 176.094 0.017 0.000 1.062 81 V CA 0.160 62.424 62.300 -0.060 0.000 0.901 81 V CB 0.622 32.236 31.823 -0.349 0.000 1.003 81 V HN 2.036 nan 8.190 nan 0.000 0.425 82 G N 3.180 112.032 108.800 0.087 0.000 2.757 82 G HA2 0.151 4.115 3.960 0.008 0.000 0.638 82 G HA3 0.151 4.115 3.960 0.008 0.000 0.638 82 G C -0.429 174.541 174.900 0.115 0.000 1.344 82 G CA -0.316 44.885 45.100 0.168 0.000 0.855 82 G HN 1.816 nan 8.290 nan 0.000 0.537 83 S N 2.349 118.118 115.700 0.116 0.000 2.707 83 S HA 0.694 5.169 4.470 0.008 0.000 0.303 83 S C -2.232 172.411 174.600 0.070 0.000 1.132 83 S CA -0.594 57.654 58.200 0.080 0.000 1.046 83 S CB 2.719 65.963 63.200 0.074 0.000 1.004 83 S HN 0.812 nan 8.310 nan 0.000 0.483 84 P HA 0.226 nan 4.420 nan 0.000 0.272 84 P C -2.771 174.559 177.300 0.050 0.000 1.223 84 P CA -1.451 61.675 63.100 0.043 0.000 0.784 84 P CB -0.623 31.095 31.700 0.030 0.000 0.923 85 P HA 0.022 nan 4.420 nan 0.000 0.264 85 P C -0.578 176.743 177.300 0.034 0.000 1.193 85 P CA 0.615 63.738 63.100 0.039 0.000 0.763 85 P CB 0.421 32.137 31.700 0.026 0.000 0.810 86 Q N 1.616 121.440 119.800 0.041 0.000 2.347 86 Q HA 0.278 4.622 4.340 0.008 0.000 0.262 86 Q C -0.118 175.890 176.000 0.013 0.000 0.980 86 Q CA -0.451 55.371 55.803 0.032 0.000 0.867 86 Q CB 1.205 29.987 28.738 0.074 0.000 1.242 86 Q HN 0.376 nan 8.270 nan 0.000 0.453 87 T N 3.892 118.450 114.554 0.007 0.000 2.851 87 T HA 0.456 4.810 4.350 0.008 0.000 0.298 87 T C -0.234 174.466 174.700 -0.000 0.000 0.977 87 T CA -0.040 62.066 62.100 0.010 0.000 1.126 87 T CB 0.221 69.101 68.868 0.021 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.292 124.522 121.223 0.013 0.000 2.466 88 L HA 0.467 4.812 4.340 0.008 0.000 0.258 88 L C -0.449 176.450 176.870 0.047 0.000 0.973 88 L CA -1.244 53.599 54.840 0.006 0.000 0.826 88 L CB 2.144 44.205 42.059 0.003 0.000 1.372 88 L HN 0.436 nan 8.230 nan 0.000 0.409 89 N N 2.889 121.609 118.700 0.034 0.000 2.434 89 N HA 0.494 5.238 4.740 0.008 0.000 0.272 89 N C -0.994 174.586 175.510 0.116 0.000 1.040 89 N CA -0.304 52.794 53.050 0.081 0.000 0.956 89 N CB 1.806 40.221 38.487 -0.121 0.000 1.108 89 N HN 0.305 nan 8.380 nan 0.000 0.481 90 I N 2.732 123.396 120.570 0.157 0.000 2.418 90 I HA 0.216 4.390 4.170 0.008 0.000 0.287 90 I C 0.115 176.235 176.117 0.006 0.000 1.008 90 I CA -0.937 60.420 61.300 0.094 0.000 1.104 90 I CB 1.406 39.449 38.000 0.073 0.000 1.264 90 I HN 0.292 nan 8.210 nan 0.000 0.438 91 L N 7.864 128.947 121.223 -0.233 0.000 2.513 91 L HA 0.119 4.464 4.340 0.008 0.000 0.272 91 L C -0.185 176.524 176.870 -0.267 0.000 1.187 91 L CA 0.422 54.986 54.840 -0.461 0.000 0.895 91 L CB 0.615 41.978 42.059 -1.159 0.000 1.147 91 L HN 0.337 nan 8.230 nan 0.000 0.483 92 V N 5.218 125.025 119.914 -0.179 0.000 2.389 92 V HA 0.236 4.360 4.120 0.008 0.000 0.264 92 V C -0.269 175.726 176.094 -0.165 0.000 1.049 92 V CA -0.254 61.942 62.300 -0.173 0.000 0.932 92 V CB 0.856 32.595 31.823 -0.140 0.000 1.011 92 V HN 0.792 nan 8.190 nan 0.000 0.475 93 D N 3.247 123.547 120.400 -0.167 0.000 2.469 93 D HA 0.245 4.890 4.640 0.008 0.000 0.251 93 D C 1.011 177.266 176.300 -0.075 0.000 1.173 93 D CA -0.253 53.683 54.000 -0.107 0.000 0.882 93 D CB 1.856 42.602 40.800 -0.089 0.000 1.129 93 D HN 0.572 nan 8.370 nan 0.000 0.549 94 T N -0.029 114.495 114.554 -0.050 0.000 3.148 94 T HA 0.177 4.531 4.350 0.008 0.000 0.253 94 T C 1.425 176.250 174.700 0.208 0.000 1.134 94 T CA 0.216 62.342 62.100 0.044 0.000 1.051 94 T CB 0.202 69.019 68.868 -0.085 0.000 0.959 94 T HN 0.306 nan 8.240 nan 0.000 0.525 95 G N 0.883 109.764 108.800 0.135 0.000 3.337 95 G HA2 0.452 4.416 3.960 0.008 0.000 0.246 95 G HA3 0.452 4.416 3.960 0.008 0.000 0.246 95 G C 0.220 175.221 174.900 0.168 0.000 1.131 95 G CA 0.059 45.276 45.100 0.194 0.000 0.773 95 G HN 0.748 nan 8.290 nan 0.000 0.544 96 S N -1.949 113.804 115.700 0.089 0.000 2.638 96 S HA 0.634 5.109 4.470 0.008 0.000 0.274 96 S C -0.097 174.526 174.600 0.038 0.000 1.157 96 S CA -0.387 57.856 58.200 0.073 0.000 0.826 96 S CB 1.835 65.120 63.200 0.142 0.000 1.139 96 S HN -0.074 nan 8.310 nan 0.000 0.474 97 S N 0.287 116.020 115.700 0.056 0.000 2.819 97 S HA 0.380 4.855 4.470 0.008 0.000 0.249 97 S C -0.533 174.146 174.600 0.130 0.000 1.030 97 S CA -0.454 57.782 58.200 0.060 0.000 1.052 97 S CB -0.414 62.801 63.200 0.026 0.000 1.017 97 S HN 0.684 nan 8.310 nan 0.000 0.576 98 N N 1.228 120.039 118.700 0.185 0.000 2.399 98 N HA 0.448 5.193 4.740 0.008 0.000 0.295 98 N C -1.349 174.327 175.510 0.276 0.000 1.048 98 N CA -0.461 52.739 53.050 0.250 0.000 0.886 98 N CB 1.136 39.828 38.487 0.341 0.000 1.185 98 N HN 0.285 nan 8.380 nan 0.000 0.487 99 F N 2.143 122.141 119.950 0.080 0.000 2.371 99 F HA 0.650 5.183 4.527 0.009 0.000 0.363 99 F C -0.516 175.267 175.800 -0.028 0.000 1.122 99 F CA -0.724 57.277 58.000 0.001 0.000 1.129 99 F CB 0.344 39.355 39.000 0.018 0.000 1.173 99 F HN 0.445 nan 8.300 nan 0.000 0.489 100 A N 6.473 129.174 122.820 -0.200 0.000 2.398 100 A HA 0.687 5.011 4.320 0.008 0.000 0.301 100 A C -1.440 175.903 177.584 -0.402 0.000 1.041 100 A CA -0.564 51.193 52.037 -0.467 0.000 0.711 100 A CB 1.517 20.000 19.000 -0.861 0.000 1.240 100 A HN 0.855 nan 8.150 nan 0.000 0.420 101 V N 0.076 119.774 119.914 -0.360 0.000 2.823 101 V HA 0.931 5.056 4.120 0.008 0.000 0.312 101 V C 0.458 176.582 176.094 0.050 0.000 1.072 101 V CA -0.269 61.957 62.300 -0.123 0.000 0.937 101 V CB 1.284 32.972 31.823 -0.224 0.000 1.013 101 V HN 1.618 nan 8.190 nan 0.000 0.430 102 G N 1.836 110.764 108.800 0.213 0.000 2.305 102 G HA2 0.490 4.455 3.960 0.008 0.000 0.243 102 G HA3 0.490 4.455 3.960 0.008 0.000 0.243 102 G C 0.554 175.530 174.900 0.128 0.000 1.288 102 G CA 0.211 45.421 45.100 0.183 0.000 0.901 102 G HN 1.929 nan 8.290 nan 0.000 0.516 103 A N 1.489 124.331 122.820 0.037 0.000 2.603 103 A HA 0.777 5.102 4.320 0.008 0.000 0.277 103 A C 0.752 178.153 177.584 -0.305 0.000 1.158 103 A CA 0.778 52.819 52.037 0.008 0.000 0.962 103 A CB 0.235 19.235 19.000 0.001 0.000 1.189 103 A HN 1.840 nan 8.150 nan 0.000 0.552 104 A N 0.118 122.593 122.820 -0.576 0.000 2.549 104 A HA 0.730 5.054 4.320 0.008 0.000 0.297 104 A C -3.244 173.814 177.584 -0.876 0.000 1.061 104 A CA -1.497 50.065 52.037 -0.792 0.000 0.690 104 A CB 0.551 19.363 19.000 -0.312 0.000 1.287 104 A HN 0.011 nan 8.150 nan 0.000 0.402 105 P HA 0.124 nan 4.420 nan 0.000 0.261 105 P C -0.790 176.433 177.300 -0.129 0.000 1.173 105 P CA 0.905 63.822 63.100 -0.306 0.000 0.760 105 P CB 0.086 31.713 31.700 -0.121 0.000 0.783 106 H N 3.864 122.836 119.070 -0.164 0.000 2.954 106 H HA 0.215 4.776 4.556 0.007 0.000 0.361 106 H C -2.187 173.071 175.328 -0.117 0.000 1.122 106 H CA -1.964 53.985 56.048 -0.165 0.000 1.217 106 H CB 2.059 31.675 29.762 -0.243 0.000 1.776 106 H HN 0.148 nan 8.280 nan 0.000 0.533 107 P HA -0.079 nan 4.420 nan 0.000 0.220 107 P C 0.773 178.279 177.300 0.343 0.000 1.144 107 P CA 1.371 64.423 63.100 -0.079 0.000 0.800 107 P CB -0.049 31.468 31.700 -0.306 0.000 0.772 108 F N -2.198 117.933 119.950 0.301 0.000 2.695 108 F HA 0.217 4.749 4.527 0.008 0.000 0.303 108 F C 0.746 176.498 175.800 -0.081 0.000 1.091 108 F CA -0.569 57.489 58.000 0.097 0.000 1.300 108 F CB 0.453 39.501 39.000 0.080 0.000 1.071 108 F HN -0.230 nan 8.300 nan 0.000 0.578 109 L N 1.455 122.732 121.223 0.091 0.000 2.333 109 L HA 0.251 4.596 4.340 0.008 0.000 0.280 109 L C 0.959 177.841 176.870 0.020 0.000 1.004 109 L CA -0.658 54.122 54.840 -0.101 0.000 0.820 109 L CB 1.195 43.084 42.059 -0.284 0.000 1.247 109 L HN 0.156 nan 8.230 nan 0.000 0.416 110 H N 2.935 121.985 119.070 -0.034 0.000 2.529 110 H HA 0.248 4.810 4.556 0.009 0.000 0.277 110 H C -0.094 175.209 175.328 -0.040 0.000 1.004 110 H CA -0.456 55.580 56.048 -0.020 0.000 1.167 110 H CB 0.426 30.168 29.762 -0.034 0.000 1.445 110 H HN 0.672 nan 8.280 nan 0.000 0.554 111 R N -0.380 119.934 120.500 -0.309 0.000 2.687 111 R HA 0.403 4.748 4.340 0.008 0.000 0.265 111 R C -2.135 174.064 176.300 -0.169 0.000 1.048 111 R CA -0.969 54.950 56.100 -0.302 0.000 0.884 111 R CB 1.195 31.292 30.300 -0.337 0.000 1.258 111 R HN 0.092 nan 8.270 nan 0.000 0.469 112 Y N -1.172 119.055 120.300 -0.121 0.000 2.656 112 Y HA 0.483 5.037 4.550 0.006 0.000 0.334 112 Y C -1.647 174.264 175.900 0.019 0.000 1.179 112 Y CA -1.756 56.299 58.100 -0.075 0.000 1.050 112 Y CB 0.529 38.933 38.460 -0.094 0.000 1.308 112 Y HN 0.598 nan 8.280 nan 0.000 0.456 113 Y N 2.913 123.291 120.300 0.130 0.000 2.569 113 Y HA 0.295 4.851 4.550 0.009 0.000 0.332 113 Y C -0.514 175.445 175.900 0.098 0.000 1.120 113 Y CA -0.476 57.648 58.100 0.040 0.000 1.416 113 Y CB 0.653 39.104 38.460 -0.015 0.000 1.210 113 Y HN 0.690 nan 8.280 nan 0.000 0.528 114 Q N 7.352 127.107 119.800 -0.075 0.000 2.462 114 Q HA 0.277 4.622 4.340 0.008 0.000 0.247 114 Q C 0.861 176.580 176.000 -0.467 0.000 1.044 114 Q CA -0.472 55.200 55.803 -0.217 0.000 0.803 114 Q CB 1.061 29.731 28.738 -0.113 0.000 1.190 114 Q HN 0.805 nan 8.270 nan 0.000 0.507 115 R N 1.092 121.100 120.500 -0.821 0.000 2.152 115 R HA -0.178 4.167 4.340 0.008 0.000 0.232 115 R C 2.020 178.030 176.300 -0.483 0.000 1.117 115 R CA 1.239 56.768 56.100 -0.951 0.000 0.981 115 R CB 0.124 29.581 30.300 -1.404 0.000 0.870 115 R HN 0.587 nan 8.270 nan 0.000 0.451 116 Q N 0.961 120.579 119.800 -0.303 0.000 2.488 116 Q HA -0.096 4.249 4.340 0.008 0.000 0.211 116 Q C 1.327 177.286 176.000 -0.069 0.000 0.967 116 Q CA 1.289 57.011 55.803 -0.136 0.000 0.926 116 Q CB 0.107 28.789 28.738 -0.095 0.000 0.992 116 Q HN 0.432 nan 8.270 nan 0.000 0.506 117 L N 0.672 121.847 121.223 -0.079 0.000 2.640 117 L HA 0.269 4.614 4.340 0.008 0.000 0.230 117 L C 0.712 177.594 176.870 0.021 0.000 1.123 117 L CA -0.219 54.607 54.840 -0.024 0.000 0.900 117 L CB 0.604 42.644 42.059 -0.030 0.000 1.146 117 L HN -0.011 nan 8.230 nan 0.000 0.484 118 S N -0.479 115.245 115.700 0.041 0.000 2.433 118 S HA 0.178 4.652 4.470 0.008 0.000 0.310 118 S C 1.197 175.880 174.600 0.138 0.000 1.097 118 S CA -0.456 57.816 58.200 0.119 0.000 1.103 118 S CB 1.295 64.626 63.200 0.218 0.000 0.992 118 S HN 0.303 nan 8.310 nan 0.000 0.469 119 S N 2.927 118.692 115.700 0.108 0.000 2.481 119 S HA -0.075 4.400 4.470 0.008 0.000 0.231 119 S C 1.375 176.039 174.600 0.107 0.000 0.996 119 S CA 1.032 59.289 58.200 0.095 0.000 0.942 119 S CB -0.641 62.598 63.200 0.065 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.307 112.327 114.554 0.133 0.000 3.105 120 T HA 0.236 4.591 4.350 0.008 0.000 0.253 120 T C 0.169 174.965 174.700 0.158 0.000 1.047 120 T CA -0.661 61.511 62.100 0.120 0.000 0.944 120 T CB -0.694 68.236 68.868 0.104 0.000 1.016 120 T HN 0.411 nan 8.240 nan 0.000 0.544 121 Y N 3.169 123.524 120.300 0.091 0.000 2.511 121 Y HA 0.421 4.975 4.550 0.006 0.000 0.332 121 Y C 0.073 176.017 175.900 0.074 0.000 1.177 121 Y CA -1.111 57.053 58.100 0.107 0.000 1.422 121 Y CB 0.406 38.917 38.460 0.084 0.000 1.271 121 Y HN 0.066 nan 8.280 nan 0.000 0.550 122 R N 4.821 124.884 120.500 -0.728 0.000 2.476 122 R HA 0.170 4.515 4.340 0.008 0.000 0.305 122 R C -1.498 174.279 176.300 -0.871 0.000 0.965 122 R CA -1.021 54.688 56.100 -0.652 0.000 0.867 122 R CB 1.172 31.326 30.300 -0.243 0.000 1.176 122 R HN 0.652 nan 8.270 nan 0.000 0.447 123 D N 3.329 123.290 120.400 -0.732 0.000 2.312 123 D HA 0.067 4.712 4.640 0.008 0.000 0.252 123 D C 0.632 176.862 176.300 -0.116 0.000 1.150 123 D CA -0.078 53.733 54.000 -0.314 0.000 0.870 123 D CB 1.195 41.951 40.800 -0.074 0.000 1.153 123 D HN 0.491 nan 8.370 nan 0.000 0.457 124 L N 3.565 124.774 121.223 -0.023 0.000 2.592 124 L HA 0.177 4.521 4.340 0.008 0.000 0.227 124 L C 1.028 177.911 176.870 0.023 0.000 1.127 124 L CA -0.088 54.755 54.840 0.004 0.000 0.884 124 L CB -0.109 41.970 42.059 0.034 0.000 1.065 124 L HN 0.490 nan 8.230 nan 0.000 0.457 125 R N 0.328 120.850 120.500 0.036 0.000 3.627 125 R HA -0.204 4.140 4.340 0.008 0.000 0.281 125 R C 0.104 176.427 176.300 0.039 0.000 1.140 125 R CA 0.766 56.889 56.100 0.038 0.000 0.761 125 R CB -1.652 28.661 30.300 0.022 0.000 1.181 125 R HN 0.248 nan 8.270 nan 0.000 0.472 126 K N 0.222 120.653 120.400 0.052 0.000 2.468 126 K HA 0.488 4.812 4.320 0.008 0.000 0.252 126 K C 0.005 176.644 176.600 0.064 0.000 0.932 126 K CA -0.154 56.163 56.287 0.049 0.000 0.794 126 K CB 1.873 34.401 32.500 0.046 0.000 1.241 126 K HN 0.134 nan 8.250 nan 0.000 0.428 127 G N 1.103 109.935 108.800 0.054 0.000 2.502 127 G HA2 0.536 4.501 3.960 0.008 0.000 0.305 127 G HA3 0.536 4.501 3.960 0.008 0.000 0.305 127 G C -1.317 173.622 174.900 0.065 0.000 1.190 127 G CA -0.535 44.603 45.100 0.064 0.000 0.933 127 G HN 0.391 nan 8.290 nan 0.000 0.503 128 V N 0.535 120.496 119.914 0.080 0.000 2.711 128 V HA 0.597 4.722 4.120 0.008 0.000 0.304 128 V C -2.066 174.011 176.094 -0.028 0.000 1.097 128 V CA -0.949 61.371 62.300 0.033 0.000 0.906 128 V CB 1.647 33.514 31.823 0.073 0.000 1.015 128 V HN 0.784 nan 8.190 nan 0.000 0.427 129 Y N 6.107 126.248 120.300 -0.265 0.000 2.328 129 Y HA 0.765 5.319 4.550 0.006 0.000 0.336 129 Y C -0.900 174.648 175.900 -0.586 0.000 0.960 129 Y CA -0.924 56.950 58.100 -0.376 0.000 1.134 129 Y CB 2.014 40.333 38.460 -0.236 0.000 1.166 129 Y HN 0.434 nan 8.280 nan 0.000 0.464 130 V N 9.583 128.642 119.914 -1.424 0.000 2.325 130 V HA 0.401 4.525 4.120 0.008 0.000 0.280 130 V C -2.495 172.593 176.094 -1.676 0.000 1.016 130 V CA -1.583 59.773 62.300 -1.575 0.000 0.818 130 V CB 1.356 31.980 31.823 -1.998 0.000 1.019 130 V HN 0.667 nan 8.190 nan 0.000 0.434 131 P HA 0.487 nan 4.420 nan 0.000 0.297 131 P C -1.481 175.399 177.300 -0.700 0.000 1.319 131 P CA -0.294 62.234 63.100 -0.954 0.000 0.810 131 P CB 1.577 32.872 31.700 -0.675 0.000 0.947 132 Y N 0.344 120.542 120.300 -0.170 0.000 2.782 132 Y HA 0.335 4.890 4.550 0.008 0.000 0.329 132 Y C 2.333 178.220 175.900 -0.022 0.000 1.192 132 Y CA -0.666 57.397 58.100 -0.062 0.000 1.216 132 Y CB -0.295 38.173 38.460 0.014 0.000 1.447 132 Y HN 0.176 nan 8.280 nan 0.000 0.616 133 T N -0.500 114.179 114.554 0.208 0.000 2.896 133 T HA -0.072 4.283 4.350 0.008 0.000 0.263 133 T C 1.236 176.003 174.700 0.112 0.000 1.050 133 T CA 1.312 63.480 62.100 0.113 0.000 1.140 133 T CB -0.020 68.895 68.868 0.079 0.000 0.877 133 T HN 0.419 nan 8.240 nan 0.000 0.457 134 Q N -0.510 119.378 119.800 0.146 0.000 2.280 134 Q HA 0.312 4.656 4.340 0.008 0.000 0.244 134 Q C 0.888 177.000 176.000 0.188 0.000 0.847 134 Q CA 0.081 55.965 55.803 0.135 0.000 0.945 134 Q CB 1.282 30.085 28.738 0.108 0.000 1.115 134 Q HN 0.454 nan 8.270 nan 0.000 0.513 135 G N 0.435 109.408 108.800 0.289 0.000 2.568 135 G HA2 0.700 4.665 3.960 0.008 0.000 0.313 135 G HA3 0.700 4.665 3.960 0.008 0.000 0.313 135 G C -0.928 174.164 174.900 0.319 0.000 1.227 135 G CA -0.270 45.069 45.100 0.398 0.000 0.979 135 G HN -0.119 nan 8.290 nan 0.000 0.486 136 K N 0.310 120.849 120.400 0.232 0.000 2.570 136 K HA 0.233 4.558 4.320 0.008 0.000 0.256 136 K C -1.706 174.892 176.600 -0.004 0.000 0.939 136 K CA -0.719 55.518 56.287 -0.083 0.000 0.833 136 K CB 2.363 34.847 32.500 -0.027 0.000 1.318 136 K HN 0.775 nan 8.250 nan 0.000 0.433 137 W N 2.431 123.531 121.300 -0.333 0.000 3.129 137 W HA 0.545 5.207 4.660 0.003 0.000 0.333 137 W C -1.245 175.156 176.519 -0.197 0.000 1.141 137 W CA -0.606 56.556 57.345 -0.305 0.000 1.224 137 W CB 1.040 30.106 29.460 -0.656 0.000 1.393 137 W HN 0.446 nan 8.180 nan 0.000 0.499 138 E N 1.470 121.852 120.200 0.304 0.000 2.212 138 E HA 0.696 5.051 4.350 0.008 0.000 0.268 138 E C -0.122 176.702 176.600 0.375 0.000 0.902 138 E CA -0.677 55.878 56.400 0.258 0.000 0.779 138 E CB 2.649 32.465 29.700 0.193 0.000 1.172 138 E HN 0.675 nan 8.360 nan 0.000 0.409 139 G N 1.505 110.518 108.800 0.355 0.000 2.788 139 G HA2 0.441 4.406 3.960 0.008 0.000 0.293 139 G HA3 0.441 4.406 3.960 0.008 0.000 0.293 139 G C -1.293 173.725 174.900 0.197 0.000 1.392 139 G CA -0.651 44.625 45.100 0.292 0.000 0.810 139 G HN 0.407 nan 8.290 nan 0.000 0.508 140 E N 0.115 120.409 120.200 0.157 0.000 2.176 140 E HA 0.401 4.756 4.350 0.008 0.000 0.267 140 E C -0.451 176.245 176.600 0.159 0.000 0.893 140 E CA -0.501 55.980 56.400 0.135 0.000 0.761 140 E CB 2.487 32.251 29.700 0.107 0.000 1.133 140 E HN 0.254 nan 8.360 nan 0.000 0.409 141 L N 2.355 123.667 121.223 0.149 0.000 2.397 141 L HA 0.576 4.920 4.340 0.008 0.000 0.271 141 L C 0.742 177.711 176.870 0.164 0.000 1.148 141 L CA 0.035 54.965 54.840 0.151 0.000 0.825 141 L CB 0.668 42.799 42.059 0.120 0.000 1.117 141 L HN 0.699 nan 8.230 nan 0.000 0.456 142 G N 0.721 109.630 108.800 0.182 0.000 2.548 142 G HA2 0.609 4.573 3.960 0.008 0.000 0.301 142 G HA3 0.609 4.573 3.960 0.008 0.000 0.301 142 G C -1.239 173.752 174.900 0.152 0.000 1.349 142 G CA -0.130 45.069 45.100 0.165 0.000 0.792 142 G HN 0.583 nan 8.290 nan 0.000 0.481 143 T N -2.039 112.572 114.554 0.096 0.000 2.906 143 T HA 0.793 5.147 4.350 0.008 0.000 0.295 143 T C -1.528 173.273 174.700 0.169 0.000 1.075 143 T CA -0.659 61.514 62.100 0.122 0.000 1.005 143 T CB 2.962 71.868 68.868 0.062 0.000 1.136 143 T HN 0.661 nan 8.240 nan 0.000 0.498 144 D N -0.182 120.326 120.400 0.181 0.000 2.710 144 D HA 0.297 4.941 4.640 0.008 0.000 0.276 144 D C -1.068 175.324 176.300 0.153 0.000 1.267 144 D CA -0.627 53.489 54.000 0.193 0.000 0.772 144 D CB 1.820 42.783 40.800 0.271 0.000 1.299 144 D HN 0.680 nan 8.370 nan 0.000 0.421 145 L N 1.192 122.494 121.223 0.131 0.000 2.319 145 L HA 0.466 4.810 4.340 0.008 0.000 0.280 145 L C -0.121 176.820 176.870 0.119 0.000 1.099 145 L CA -0.522 54.384 54.840 0.109 0.000 0.828 145 L CB 1.057 43.166 42.059 0.084 0.000 1.150 145 L HN 0.063 nan 8.230 nan 0.000 0.442 146 V N 2.303 122.303 119.914 0.144 0.000 2.735 146 V HA 0.581 4.705 4.120 0.008 0.000 0.310 146 V C -0.196 175.974 176.094 0.126 0.000 1.061 146 V CA -0.421 61.971 62.300 0.154 0.000 0.913 146 V CB 2.113 34.088 31.823 0.254 0.000 1.005 146 V HN 0.842 nan 8.190 nan 0.000 0.428 147 S N 3.560 119.299 115.700 0.065 0.000 2.595 147 S HA 0.730 5.204 4.470 0.008 0.000 0.281 147 S C -0.859 173.741 174.600 -0.000 0.000 1.117 147 S CA -0.565 57.662 58.200 0.045 0.000 0.873 147 S CB 2.003 65.219 63.200 0.027 0.000 1.108 147 S HN 0.552 nan 8.310 nan 0.000 0.477 148 I N 2.680 123.253 120.570 0.005 0.000 2.437 148 I HA 0.277 4.451 4.170 0.008 0.000 0.279 148 I C -2.034 174.063 176.117 -0.033 0.000 1.028 148 I CA -2.222 59.067 61.300 -0.018 0.000 1.142 148 I CB 1.849 39.850 38.000 0.002 0.000 1.266 148 I HN 0.390 nan 8.210 nan 0.000 0.461 149 P HA -0.197 nan 4.420 nan 0.000 0.215 149 P C 0.462 177.570 177.300 -0.321 0.000 1.163 149 P CA 1.579 64.535 63.100 -0.239 0.000 0.894 149 P CB 0.058 31.554 31.700 -0.341 0.000 0.791 150 H N -0.886 118.206 119.070 0.037 0.000 2.498 150 H HA 0.536 5.097 4.556 0.008 0.000 0.239 150 H C 0.976 176.334 175.328 0.050 0.000 1.586 150 H CA 0.153 56.226 56.048 0.042 0.000 1.164 150 H CB -0.339 29.445 29.762 0.037 0.000 1.597 150 H HN 0.143 nan 8.280 nan 0.000 0.516 151 G N 0.999 109.859 108.800 0.100 0.000 2.871 151 G HA2 0.231 4.196 3.960 0.008 0.000 0.282 151 G HA3 0.231 4.196 3.960 0.008 0.000 0.282 151 G C -2.806 172.153 174.900 0.097 0.000 1.212 151 G CA -1.098 44.064 45.100 0.104 0.000 0.812 151 G HN -0.039 nan 8.290 nan 0.000 0.547 152 P HA 0.117 nan 4.420 nan 0.000 0.268 152 P C -0.717 176.618 177.300 0.058 0.000 1.204 152 P CA -0.163 62.990 63.100 0.088 0.000 0.768 152 P CB 0.605 32.349 31.700 0.073 0.000 0.842 153 N N 2.461 121.193 118.700 0.053 0.000 2.971 153 N HA 0.174 4.918 4.740 0.008 0.000 0.294 153 N C 0.009 175.537 175.510 0.030 0.000 1.210 153 N CA 0.153 53.223 53.050 0.033 0.000 1.157 153 N CB -0.167 38.337 38.487 0.028 0.000 1.450 153 N HN 0.299 nan 8.380 nan 0.000 0.527 154 V N -1.991 117.940 119.914 0.027 0.000 3.012 154 V HA 0.605 4.730 4.120 0.008 0.000 0.307 154 V C -0.207 175.899 176.094 0.020 0.000 1.166 154 V CA -0.762 61.550 62.300 0.020 0.000 0.974 154 V CB 2.126 33.954 31.823 0.008 0.000 1.040 154 V HN 0.059 nan 8.190 nan 0.000 0.428 155 T N 3.461 118.026 114.554 0.017 0.000 2.792 155 T HA 0.762 5.117 4.350 0.008 0.000 0.280 155 T C -0.321 174.386 174.700 0.012 0.000 0.990 155 T CA -0.347 61.769 62.100 0.028 0.000 0.960 155 T CB 1.364 70.251 68.868 0.031 0.000 0.939 155 T HN 1.557 nan 8.240 nan 0.000 0.439 156 V N 1.498 121.424 119.914 0.021 0.000 2.823 156 V HA 0.712 4.836 4.120 0.008 0.000 0.312 156 V C -0.315 175.799 176.094 0.033 0.000 1.072 156 V CA -1.531 60.758 62.300 -0.018 0.000 0.937 156 V CB 1.882 33.624 31.823 -0.134 0.000 1.013 156 V HN 0.837 nan 8.190 nan 0.000 0.430 157 R N 2.485 122.995 120.500 0.016 0.000 2.234 157 R HA 0.769 5.113 4.340 0.008 0.000 0.324 157 R C -0.251 176.086 176.300 0.062 0.000 1.054 157 R CA 0.438 56.570 56.100 0.054 0.000 0.912 157 R CB 0.780 31.101 30.300 0.035 0.000 1.030 157 R HN 1.254 nan 8.270 nan 0.000 0.455 158 A N 4.132 127.038 122.820 0.144 0.000 2.515 158 A HA 0.417 4.742 4.320 0.008 0.000 0.296 158 A C -1.115 176.614 177.584 0.241 0.000 1.094 158 A CA -1.087 51.066 52.037 0.194 0.000 0.718 158 A CB 1.341 20.542 19.000 0.335 0.000 1.307 158 A HN 0.778 nan 8.150 nan 0.000 0.408 159 N N 0.453 119.293 118.700 0.232 0.000 2.492 159 N HA 0.348 5.093 4.740 0.008 0.000 0.262 159 N C -0.881 174.785 175.510 0.261 0.000 1.202 159 N CA 0.705 53.882 53.050 0.212 0.000 0.926 159 N CB 0.519 39.114 38.487 0.179 0.000 1.078 159 N HN 0.515 nan 8.380 nan 0.000 0.454 160 I N 0.904 121.566 120.570 0.154 0.000 2.512 160 I HA 0.299 4.473 4.170 0.008 0.000 0.287 160 I C -0.351 175.785 176.117 0.031 0.000 1.069 160 I CA -0.978 60.309 61.300 -0.023 0.000 1.056 160 I CB 1.906 39.836 38.000 -0.117 0.000 1.229 160 I HN 0.368 nan 8.210 nan 0.000 0.429 161 A N 5.130 127.926 122.820 -0.039 0.000 2.269 161 A HA 0.759 5.084 4.320 0.008 0.000 0.302 161 A C 0.248 177.809 177.584 -0.038 0.000 1.266 161 A CA -0.411 51.654 52.037 0.047 0.000 0.894 161 A CB 0.498 19.582 19.000 0.139 0.000 1.147 161 A HN 0.798 nan 8.150 nan 0.000 0.537 162 A N 4.103 126.968 122.820 0.076 0.000 2.343 162 A HA 0.532 4.857 4.320 0.008 0.000 0.305 162 A C 0.126 177.738 177.584 0.047 0.000 1.308 162 A CA -0.335 51.749 52.037 0.078 0.000 0.949 162 A CB -0.424 18.628 19.000 0.088 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.457 124.022 120.570 -0.008 0.000 2.505 163 I HA 0.044 4.219 4.170 0.008 0.000 0.287 163 I C 1.511 177.680 176.117 0.088 0.000 1.104 163 I CA 0.432 61.756 61.300 0.040 0.000 1.387 163 I CB 0.931 38.914 38.000 -0.028 0.000 1.404 163 I HN 0.837 nan 8.210 nan 0.000 0.528 164 T N 1.073 115.691 114.554 0.107 0.000 2.971 164 T HA 0.295 4.650 4.350 0.008 0.000 0.252 164 T C 0.439 175.195 174.700 0.093 0.000 1.022 164 T CA -0.149 61.986 62.100 0.059 0.000 0.980 164 T CB 0.297 69.186 68.868 0.036 0.000 1.044 164 T HN 0.569 nan 8.240 nan 0.000 0.501 165 E N 1.166 121.459 120.200 0.155 0.000 2.304 165 E HA 0.562 4.917 4.350 0.008 0.000 0.277 165 E C -1.488 175.245 176.600 0.220 0.000 0.898 165 E CA -0.759 55.740 56.400 0.164 0.000 0.764 165 E CB 2.371 32.142 29.700 0.119 0.000 1.216 165 E HN 0.390 nan 8.360 nan 0.000 0.419 166 S N 1.555 117.402 115.700 0.245 0.000 2.537 166 S HA 0.568 5.043 4.470 0.008 0.000 0.270 166 S C -1.570 173.178 174.600 0.247 0.000 1.142 166 S CA -1.005 57.345 58.200 0.250 0.000 0.870 166 S CB 2.253 65.604 63.200 0.252 0.000 1.112 166 S HN 0.424 nan 8.310 nan 0.000 0.466 167 D N 0.819 121.353 120.400 0.225 0.000 2.620 167 D HA 0.403 5.048 4.640 0.008 0.000 0.252 167 D C -0.417 176.024 176.300 0.235 0.000 1.207 167 D CA -0.416 53.703 54.000 0.200 0.000 0.884 167 D CB 0.870 41.759 40.800 0.148 0.000 1.262 167 D HN 0.733 nan 8.370 nan 0.000 0.552 168 K N 1.959 122.497 120.400 0.230 0.000 3.130 168 K HA -0.263 4.062 4.320 0.008 0.000 0.282 168 K C 0.403 177.167 176.600 0.274 0.000 1.145 168 K CA 0.622 57.047 56.287 0.230 0.000 0.831 168 K CB -1.421 31.195 32.500 0.192 0.000 1.226 168 K HN 0.406 nan 8.250 nan 0.000 0.478 169 F N 0.534 120.534 119.950 0.083 0.000 2.202 169 F HA 0.214 4.747 4.527 0.009 0.000 0.279 169 F C 0.759 176.515 175.800 -0.074 0.000 1.077 169 F CA 0.232 58.228 58.000 -0.007 0.000 1.193 169 F CB 0.158 39.053 39.000 -0.174 0.000 1.090 169 F HN -0.051 nan 8.300 nan 0.000 0.516 170 F N 2.332 122.232 119.950 -0.084 0.000 2.543 170 F HA 0.187 4.718 4.527 0.006 0.000 0.375 170 F C 0.145 175.846 175.800 -0.165 0.000 1.075 170 F CA -0.037 57.717 58.000 -0.409 0.000 1.225 170 F CB 0.013 38.727 39.000 -0.477 0.000 1.099 170 F HN -0.206 nan 8.300 nan 0.000 0.561 171 I N 3.566 123.948 120.570 -0.314 0.000 2.331 171 I HA 0.094 4.268 4.170 0.008 0.000 0.292 171 I C 0.284 176.147 176.117 -0.423 0.000 0.998 171 I CA -0.489 60.669 61.300 -0.236 0.000 1.267 171 I CB 1.045 38.889 38.000 -0.260 0.000 1.386 171 I HN 0.609 nan 8.210 nan 0.000 0.476 172 N N 4.837 123.094 118.700 -0.737 0.000 2.440 172 N HA 0.063 4.808 4.740 0.008 0.000 0.265 172 N C 1.012 176.204 175.510 -0.529 0.000 1.239 172 N CA 0.868 53.262 53.050 -1.093 0.000 0.909 172 N CB 0.434 37.961 38.487 -1.600 0.000 1.066 172 N HN 0.985 nan 8.380 nan 0.000 0.474 173 G N 1.812 110.375 108.800 -0.394 0.000 2.159 173 G HA2 -0.331 3.633 3.960 0.008 0.000 0.256 173 G HA3 -0.331 3.633 3.960 0.008 0.000 0.256 173 G C 0.828 175.601 174.900 -0.210 0.000 0.977 173 G CA 0.566 45.518 45.100 -0.247 0.000 0.652 173 G HN 0.753 nan 8.290 nan 0.000 0.531 174 S N -0.257 115.254 115.700 -0.316 0.000 2.489 174 S HA 0.081 4.556 4.470 0.008 0.000 0.228 174 S C 1.355 175.806 174.600 -0.250 0.000 0.995 174 S CA 1.240 59.271 58.200 -0.281 0.000 0.934 174 S CB -0.137 62.695 63.200 -0.614 0.000 0.771 174 S HN 1.507 nan 8.310 nan 0.000 0.522 175 N N 0.522 119.032 118.700 -0.318 0.000 2.909 175 N HA -0.121 4.623 4.740 0.008 0.000 0.242 175 N C -0.409 174.814 175.510 -0.479 0.000 0.975 175 N CA 1.505 54.382 53.050 -0.288 0.000 0.921 175 N CB -1.799 36.585 38.487 -0.172 0.000 1.112 175 N HN 0.889 nan 8.380 nan 0.000 0.581 176 W N -0.400 120.621 121.300 -0.465 0.000 2.606 176 W HA 0.673 5.337 4.660 0.006 0.000 0.332 176 W C 0.115 176.527 176.519 -0.178 0.000 1.052 176 W CA -0.648 56.450 57.345 -0.412 0.000 1.223 176 W CB 0.569 29.832 29.460 -0.328 0.000 1.383 176 W HN -0.040 nan 8.180 nan 0.000 0.524 177 E N 1.597 121.916 120.200 0.198 0.000 2.562 177 E HA 0.349 4.704 4.350 0.008 0.000 0.214 177 E C 0.608 177.441 176.600 0.387 0.000 0.979 177 E CA 0.014 56.492 56.400 0.131 0.000 1.002 177 E CB 1.353 31.011 29.700 -0.070 0.000 1.048 177 E HN 0.636 nan 8.360 nan 0.000 0.488 178 G N 0.179 109.269 108.800 0.483 0.000 2.600 178 G HA2 0.593 4.557 3.960 0.008 0.000 0.293 178 G HA3 0.593 4.557 3.960 0.008 0.000 0.293 178 G C -1.802 173.200 174.900 0.170 0.000 1.408 178 G CA -0.715 44.582 45.100 0.330 0.000 0.782 178 G HN 0.071 nan 8.290 nan 0.000 0.482 179 I N -0.224 120.402 120.570 0.093 0.000 2.582 179 I HA 0.654 4.829 4.170 0.008 0.000 0.292 179 I C -1.594 174.586 176.117 0.104 0.000 1.066 179 I CA -1.212 60.081 61.300 -0.011 0.000 1.053 179 I CB 2.039 40.071 38.000 0.054 0.000 1.241 179 I HN 0.449 nan 8.210 nan 0.000 0.421 180 L N 7.970 129.186 121.223 -0.010 0.000 2.301 180 L HA 0.631 4.976 4.340 0.008 0.000 0.278 180 L C 0.005 176.833 176.870 -0.070 0.000 1.022 180 L CA -0.058 54.747 54.840 -0.057 0.000 0.854 180 L CB 0.959 42.853 42.059 -0.275 0.000 1.226 180 L HN 0.632 nan 8.230 nan 0.000 0.429 181 G N 5.316 114.132 108.800 0.028 0.000 2.365 181 G HA2 0.372 4.336 3.960 0.008 0.000 0.293 181 G HA3 0.372 4.336 3.960 0.008 0.000 0.293 181 G C 0.457 175.343 174.900 -0.022 0.000 1.128 181 G CA -0.394 44.720 45.100 0.023 0.000 0.971 181 G HN 0.741 nan 8.290 nan 0.000 0.422 182 L N 1.992 123.156 121.223 -0.097 0.000 2.607 182 L HA 0.245 4.590 4.340 0.008 0.000 0.228 182 L C 1.899 178.744 176.870 -0.042 0.000 1.123 182 L CA -0.152 54.586 54.840 -0.169 0.000 0.890 182 L CB -0.093 41.643 42.059 -0.538 0.000 1.103 182 L HN 0.580 nan 8.230 nan 0.000 0.468 183 A N -0.811 121.975 122.820 -0.057 0.000 2.260 183 A HA 0.369 4.693 4.320 0.008 0.000 0.278 183 A C -0.593 176.769 177.584 -0.371 0.000 1.269 183 A CA -0.177 51.669 52.037 -0.319 0.000 0.824 183 A CB -0.004 18.874 19.000 -0.204 0.000 1.238 183 A HN 0.099 nan 8.150 nan 0.000 0.507 184 Y N -1.562 118.629 120.300 -0.182 0.000 2.300 184 Y HA 0.386 4.941 4.550 0.007 0.000 0.328 184 Y C 1.633 177.522 175.900 -0.018 0.000 1.270 184 Y CA 0.324 58.387 58.100 -0.062 0.000 1.352 184 Y CB 0.777 39.208 38.460 -0.048 0.000 1.286 184 Y HN 0.644 nan 8.280 nan 0.000 0.536 185 A N 0.720 123.658 122.820 0.197 0.000 2.131 185 A HA -0.200 4.124 4.320 0.008 0.000 0.220 185 A C 1.948 179.590 177.584 0.097 0.000 1.158 185 A CA 1.675 53.785 52.037 0.121 0.000 0.665 185 A CB -0.711 18.356 19.000 0.111 0.000 0.795 185 A HN 0.951 nan 8.150 nan 0.000 0.460 186 E N 0.139 120.411 120.200 0.120 0.000 2.204 186 E HA -0.152 4.203 4.350 0.008 0.000 0.195 186 E C 1.490 178.140 176.600 0.083 0.000 0.990 186 E CA 1.386 57.844 56.400 0.096 0.000 0.821 186 E CB -0.189 29.584 29.700 0.120 0.000 0.750 186 E HN 0.862 nan 8.360 nan 0.000 0.477 187 I N -2.787 117.805 120.570 0.037 0.000 3.976 187 I HA 0.394 4.568 4.170 0.008 0.000 0.337 187 I C 0.497 176.603 176.117 -0.019 0.000 1.359 187 I CA -0.609 60.666 61.300 -0.043 0.000 1.098 187 I CB 0.493 38.312 38.000 -0.301 0.000 1.027 187 I HN -0.132 nan 8.210 nan 0.000 0.394 188 A N 1.811 124.645 122.820 0.024 0.000 2.425 188 A HA 0.563 4.888 4.320 0.008 0.000 0.249 188 A C 0.068 177.672 177.584 0.033 0.000 1.084 188 A CA -0.179 51.886 52.037 0.048 0.000 0.781 188 A CB 0.281 19.324 19.000 0.073 0.000 1.019 188 A HN 0.525 nan 8.150 nan 0.000 0.490 189 R N 2.008 122.527 120.500 0.031 0.000 2.604 189 R HA 0.425 4.769 4.340 0.008 0.000 0.287 189 R C -2.109 174.204 176.300 0.022 0.000 0.970 189 R CA -1.646 54.446 56.100 -0.012 0.000 0.946 189 R CB 1.146 31.382 30.300 -0.108 0.000 1.127 189 R HN 0.429 nan 8.270 nan 0.000 0.473 190 P HA -0.065 nan 4.420 nan 0.000 0.229 190 P C -1.128 176.174 177.300 0.003 0.000 1.160 190 P CA 0.912 64.007 63.100 -0.008 0.000 0.777 190 P CB 0.226 31.929 31.700 0.004 0.000 0.814 191 D N -3.989 116.423 120.400 0.020 0.000 2.692 191 D HA 0.068 4.712 4.640 0.008 0.000 0.290 191 D C -0.393 175.928 176.300 0.035 0.000 1.281 191 D CA -0.748 53.266 54.000 0.023 0.000 0.804 191 D CB -0.203 40.608 40.800 0.020 0.000 1.331 191 D HN -0.287 nan 8.370 nan 0.000 0.432 192 D N -0.567 119.855 120.400 0.035 0.000 2.403 192 D HA -0.139 4.506 4.640 0.008 0.000 0.227 192 D C 1.314 177.641 176.300 0.045 0.000 0.995 192 D CA 1.030 55.056 54.000 0.044 0.000 0.928 192 D CB -0.378 40.446 40.800 0.040 0.000 0.887 192 D HN 0.308 nan 8.370 nan 0.000 0.529 193 S N -0.820 114.903 115.700 0.039 0.000 2.527 193 S HA 0.010 4.485 4.470 0.008 0.000 0.222 193 S C 0.746 175.374 174.600 0.048 0.000 0.985 193 S CA -0.620 57.602 58.200 0.038 0.000 0.921 193 S CB -0.396 62.822 63.200 0.030 0.000 0.772 193 S HN 0.221 nan 8.310 nan 0.000 0.529 194 L N 3.292 124.550 121.223 0.058 0.000 2.312 194 L HA 0.403 4.748 4.340 0.008 0.000 0.287 194 L C 0.115 177.035 176.870 0.085 0.000 1.091 194 L CA -0.310 54.575 54.840 0.075 0.000 0.846 194 L CB 0.302 42.413 42.059 0.088 0.000 1.219 194 L HN 0.280 nan 8.230 nan 0.000 0.439 195 E N 6.531 126.777 120.200 0.077 0.000 2.493 195 E HA 0.089 4.444 4.350 0.008 0.000 0.255 195 E C -2.160 174.501 176.600 0.101 0.000 0.999 195 E CA -1.383 55.062 56.400 0.075 0.000 0.934 195 E CB 0.582 30.311 29.700 0.048 0.000 0.940 195 E HN 0.439 nan 8.360 nan 0.000 0.473 196 P HA -0.039 nan 4.420 nan 0.000 0.272 196 P C -0.089 177.293 177.300 0.136 0.000 1.223 196 P CA -0.127 63.056 63.100 0.140 0.000 0.784 196 P CB 0.374 32.142 31.700 0.114 0.000 0.923 197 F N 2.396 122.367 119.950 0.033 0.000 2.091 197 F HA -0.241 4.290 4.527 0.006 0.000 0.299 197 F C 1.864 177.635 175.800 -0.047 0.000 1.103 197 F CA 1.565 59.535 58.000 -0.049 0.000 1.228 197 F CB -0.632 38.235 39.000 -0.222 0.000 0.984 197 F HN 0.224 nan 8.300 nan 0.000 0.477 198 F N 1.148 121.015 119.950 -0.139 0.000 2.293 198 F HA -0.166 4.366 4.527 0.007 0.000 0.300 198 F C 2.268 177.943 175.800 -0.208 0.000 1.086 198 F CA 1.825 59.687 58.000 -0.229 0.000 1.375 198 F CB -0.501 38.452 39.000 -0.079 0.000 1.045 198 F HN 0.039 nan 8.300 nan 0.000 0.516 199 D N -1.036 119.361 120.400 -0.005 0.000 2.149 199 D HA -0.122 4.523 4.640 0.008 0.000 0.201 199 D C 2.284 178.492 176.300 -0.153 0.000 0.972 199 D CA 1.335 55.324 54.000 -0.018 0.000 0.835 199 D CB 0.024 40.856 40.800 0.054 0.000 0.966 199 D HN 0.245 nan 8.370 nan 0.000 0.476 200 S N 0.978 116.538 115.700 -0.232 0.000 2.387 200 S HA -0.103 4.372 4.470 0.008 0.000 0.226 200 S C 1.917 176.289 174.600 -0.380 0.000 1.026 200 S CA 0.228 58.275 58.200 -0.255 0.000 0.972 200 S CB -0.080 62.981 63.200 -0.231 0.000 0.814 200 S HN 0.147 nan 8.310 nan 0.000 0.477 201 L N 1.830 122.672 121.223 -0.636 0.000 2.046 201 L HA 0.006 4.351 4.340 0.008 0.000 0.208 201 L C 2.072 178.657 176.870 -0.474 0.000 1.077 201 L CA 1.597 56.039 54.840 -0.663 0.000 0.747 201 L CB -0.554 40.909 42.059 -0.992 0.000 0.896 201 L HN 0.120 nan 8.230 nan 0.000 0.432 202 V N -0.275 119.357 119.914 -0.470 0.000 2.548 202 V HA -0.213 3.911 4.120 0.008 0.000 0.249 202 V C 2.558 178.536 176.094 -0.193 0.000 1.055 202 V CA 1.844 63.967 62.300 -0.296 0.000 1.065 202 V CB -0.682 31.026 31.823 -0.193 0.000 0.681 202 V HN 0.505 nan 8.190 nan 0.000 0.462 203 K N -0.209 120.085 120.400 -0.177 0.000 2.228 203 K HA -0.094 4.231 4.320 0.008 0.000 0.202 203 K C 1.953 178.465 176.600 -0.146 0.000 1.051 203 K CA 1.032 57.241 56.287 -0.130 0.000 0.960 203 K CB 0.102 32.546 32.500 -0.095 0.000 0.743 203 K HN 0.502 nan 8.250 nan 0.000 0.458 204 Q N 0.002 119.699 119.800 -0.172 0.000 2.384 204 Q HA 0.027 4.372 4.340 0.008 0.000 0.207 204 Q C 0.338 176.238 176.000 -0.167 0.000 0.904 204 Q CA 0.544 56.256 55.803 -0.151 0.000 0.933 204 Q CB 1.244 29.902 28.738 -0.133 0.000 1.077 204 Q HN 0.338 nan 8.270 nan 0.000 0.522 205 T N -3.965 110.469 114.554 -0.200 0.000 2.645 205 T HA 0.280 4.635 4.350 0.008 0.000 0.273 205 T C -0.008 174.528 174.700 -0.275 0.000 0.960 205 T CA -0.694 61.300 62.100 -0.177 0.000 1.051 205 T CB 0.712 69.530 68.868 -0.084 0.000 1.366 205 T HN 0.011 nan 8.240 nan 0.000 0.536 206 H N -1.120 117.925 119.070 -0.040 0.000 2.549 206 H HA 0.497 5.058 4.556 0.008 0.000 0.279 206 H C 0.231 175.553 175.328 -0.010 0.000 1.018 206 H CA -0.255 55.782 56.048 -0.018 0.000 1.175 206 H CB 0.002 29.763 29.762 -0.001 0.000 1.485 206 H HN 0.269 nan 8.280 nan 0.000 0.543 207 V N 3.529 123.470 119.914 0.045 0.000 2.509 207 V HA 0.004 4.129 4.120 0.008 0.000 0.297 207 V C -1.806 174.306 176.094 0.030 0.000 1.014 207 V CA -1.281 61.036 62.300 0.028 0.000 1.127 207 V CB 0.379 32.161 31.823 -0.067 0.000 0.925 207 V HN 0.191 nan 8.190 nan 0.000 0.480 208 P HA 0.011 nan 4.420 nan 0.000 0.266 208 P C -0.056 177.342 177.300 0.163 0.000 1.195 208 P CA -0.106 63.062 63.100 0.113 0.000 0.768 208 P CB 0.260 32.036 31.700 0.127 0.000 0.838 209 N N 3.520 122.329 118.700 0.182 0.000 2.819 209 N HA 0.215 4.959 4.740 0.008 0.000 0.284 209 N C -0.950 174.764 175.510 0.341 0.000 1.196 209 N CA 0.337 53.585 53.050 0.330 0.000 1.114 209 N CB -1.112 37.521 38.487 0.242 0.000 1.437 209 N HN 0.350 nan 8.380 nan 0.000 0.518 210 L N 2.311 123.790 121.223 0.427 0.000 2.700 210 L HA 0.500 4.845 4.340 0.008 0.000 0.255 210 L C -1.926 175.081 176.870 0.227 0.000 0.933 210 L CA -0.895 54.047 54.840 0.170 0.000 0.920 210 L CB 0.833 42.928 42.059 0.061 0.000 1.472 210 L HN 0.198 nan 8.230 nan 0.000 0.426 211 F N 1.595 121.478 119.950 -0.111 0.000 2.613 211 F HA 0.910 5.442 4.527 0.009 0.000 0.310 211 F C -1.019 174.698 175.800 -0.138 0.000 1.085 211 F CA -0.487 57.428 58.000 -0.142 0.000 0.945 211 F CB 1.858 40.694 39.000 -0.272 0.000 1.298 211 F HN 0.459 nan 8.300 nan 0.000 0.455 212 S N 2.578 118.277 115.700 -0.001 0.000 2.536 212 S HA 0.846 5.320 4.470 0.008 0.000 0.287 212 S C -1.506 173.114 174.600 0.032 0.000 1.101 212 S CA -0.788 57.307 58.200 -0.174 0.000 0.950 212 S CB 1.744 64.692 63.200 -0.421 0.000 1.056 212 S HN 0.859 nan 8.310 nan 0.000 0.481 213 L N 2.260 123.484 121.223 0.002 0.000 2.362 213 L HA 0.577 4.922 4.340 0.008 0.000 0.275 213 L C -0.306 176.646 176.870 0.136 0.000 0.998 213 L CA -0.433 54.463 54.840 0.094 0.000 0.820 213 L CB 2.021 44.139 42.059 0.099 0.000 1.270 213 L HN 0.774 nan 8.230 nan 0.000 0.415 214 Q N 4.849 124.745 119.800 0.161 0.000 2.401 214 Q HA 0.483 4.828 4.340 0.008 0.000 0.260 214 Q C -1.688 174.261 176.000 -0.086 0.000 1.034 214 Q CA -0.553 55.330 55.803 0.133 0.000 0.737 214 Q CB 1.314 30.123 28.738 0.119 0.000 1.227 214 Q HN 0.625 nan 8.270 nan 0.000 0.488 215 L N 3.373 124.480 121.223 -0.192 0.000 2.275 215 L HA 0.495 4.839 4.340 0.008 0.000 0.288 215 L C -0.633 176.037 176.870 -0.333 0.000 1.046 215 L CA -0.859 53.660 54.840 -0.536 0.000 0.805 215 L CB 1.307 42.940 42.059 -0.710 0.000 1.193 215 L HN 0.654 nan 8.230 nan 0.000 0.426 216 c N 3.074 121.510 118.600 -0.273 0.000 2.239 216 c HA 0.541 5.115 4.570 0.008 0.000 0.323 216 c C 1.030 175.150 174.090 0.050 0.000 1.205 216 c CA -0.915 55.372 56.329 -0.069 0.000 1.584 216 c CB 0.240 42.724 42.510 -0.043 0.000 2.201 216 c HN 0.927 nan 8.230 nan 0.000 0.475 217 G N 1.805 110.628 108.800 0.039 0.000 2.415 217 G HA2 0.465 4.430 3.960 0.008 0.000 0.269 217 G HA3 0.465 4.430 3.960 0.008 0.000 0.269 217 G C 0.782 175.623 174.900 -0.098 0.000 1.209 217 G CA 0.166 45.291 45.100 0.040 0.000 0.835 217 G HN 0.982 nan 8.290 nan 0.000 0.534 218 A N 0.969 123.648 122.820 -0.235 0.000 2.066 218 A HA 0.401 4.726 4.320 0.008 0.000 0.218 218 A C 2.168 179.390 177.584 -0.604 0.000 1.157 218 A CA 1.605 53.318 52.037 -0.541 0.000 0.670 218 A CB -0.462 17.977 19.000 -0.936 0.000 0.804 218 A HN 2.300 nan 8.150 nan 0.000 0.453 219 G N -2.334 106.285 108.800 -0.300 0.000 2.176 219 G HA2 -0.216 3.748 3.960 0.008 0.000 0.253 219 G HA3 -0.216 3.748 3.960 0.008 0.000 0.253 219 G C 0.103 175.115 174.900 0.186 0.000 0.979 219 G CA 0.480 45.565 45.100 -0.025 0.000 0.641 219 G HN 1.482 nan 8.290 nan 0.000 0.530 220 F N -2.329 117.668 119.950 0.080 0.000 2.713 220 F HA 0.753 5.285 4.527 0.008 0.000 0.311 220 F C -2.957 172.852 175.800 0.015 0.000 1.141 220 F CA -3.000 55.028 58.000 0.047 0.000 0.939 220 F CB 0.204 39.227 39.000 0.039 0.000 1.325 220 F HN -0.052 nan 8.300 nan 0.000 0.453 221 P HA 0.324 nan 4.420 nan 0.000 0.268 221 P C -1.062 176.317 177.300 0.133 0.000 1.204 221 P CA 0.075 63.225 63.100 0.084 0.000 0.768 221 P CB 0.650 32.382 31.700 0.054 0.000 0.842 222 L N 3.319 124.566 121.223 0.041 0.000 2.305 222 L HA 0.383 4.727 4.340 0.008 0.000 0.284 222 L C 0.726 177.614 176.870 0.030 0.000 1.013 222 L CA -1.000 53.870 54.840 0.051 0.000 0.819 222 L CB 1.247 43.299 42.059 -0.011 0.000 1.227 222 L HN 0.393 nan 8.230 nan 0.000 0.417 223 N N 1.374 120.098 118.700 0.040 0.000 2.381 223 N HA -0.018 4.727 4.740 0.008 0.000 0.254 223 N C 0.634 176.147 175.510 0.005 0.000 1.264 223 N CA -0.501 52.559 53.050 0.016 0.000 0.942 223 N CB 0.477 38.974 38.487 0.016 0.000 1.190 223 N HN 0.642 nan 8.380 nan 0.000 0.495 224 Q N -0.315 119.479 119.800 -0.010 0.000 2.268 224 Q HA -0.209 4.136 4.340 0.008 0.000 0.210 224 Q C 0.692 176.687 176.000 -0.008 0.000 0.988 224 Q CA 1.790 57.582 55.803 -0.019 0.000 0.883 224 Q CB -0.076 28.640 28.738 -0.037 0.000 0.911 224 Q HN 0.752 nan 8.270 nan 0.000 0.430 225 S N -0.129 115.571 115.700 -0.001 0.000 2.441 225 S HA -0.015 4.460 4.470 0.008 0.000 0.224 225 S C 1.377 175.988 174.600 0.018 0.000 1.043 225 S CA 0.539 58.742 58.200 0.004 0.000 0.948 225 S CB 0.083 63.284 63.200 0.002 0.000 0.810 225 S HN 0.406 nan 8.310 nan 0.000 0.504 226 E N 0.778 120.994 120.200 0.026 0.000 2.152 226 E HA -0.041 4.314 4.350 0.008 0.000 0.192 226 E C 1.912 178.532 176.600 0.033 0.000 0.983 226 E CA 0.718 57.142 56.400 0.041 0.000 0.818 226 E CB -0.093 29.648 29.700 0.069 0.000 0.758 226 E HN 0.238 nan 8.360 nan 0.000 0.467 227 V N 0.900 120.828 119.914 0.024 0.000 2.970 227 V HA -0.106 4.018 4.120 0.008 0.000 0.260 227 V C 1.553 177.672 176.094 0.041 0.000 1.100 227 V CA 1.080 63.390 62.300 0.017 0.000 1.122 227 V CB -0.108 31.720 31.823 0.009 0.000 0.721 227 V HN 0.234 nan 8.190 nan 0.000 0.483 228 L N -0.204 121.048 121.223 0.048 0.000 2.375 228 L HA 0.267 4.612 4.340 0.008 0.000 0.215 228 L C 2.266 179.167 176.870 0.051 0.000 1.108 228 L CA 0.984 55.867 54.840 0.071 0.000 0.830 228 L CB -0.358 41.733 42.059 0.054 0.000 0.959 228 L HN 0.364 nan 8.230 nan 0.000 0.457 229 A N -1.495 121.345 122.820 0.033 0.000 2.390 229 A HA 0.151 4.475 4.320 0.008 0.000 0.232 229 A C 1.009 178.603 177.584 0.016 0.000 1.233 229 A CA -0.012 52.039 52.037 0.024 0.000 0.907 229 A CB 0.196 19.210 19.000 0.023 0.000 0.967 229 A HN 0.176 nan 8.150 nan 0.000 0.512 230 S N 0.169 115.877 115.700 0.013 0.000 2.554 230 S HA 0.477 4.951 4.470 0.008 0.000 0.278 230 S C -0.192 174.399 174.600 -0.015 0.000 1.242 230 S CA -0.367 57.836 58.200 0.004 0.000 1.051 230 S CB 0.916 64.118 63.200 0.003 0.000 0.986 230 S HN 0.204 nan 8.310 nan 0.000 0.502 231 V N 5.252 125.156 119.914 -0.016 0.000 2.470 231 V HA 0.301 4.425 4.120 0.008 0.000 0.276 231 V C 1.509 177.597 176.094 -0.010 0.000 1.040 231 V CA 0.481 62.764 62.300 -0.028 0.000 1.008 231 V CB 0.767 32.572 31.823 -0.029 0.000 0.990 231 V HN 1.101 nan 8.190 nan 0.000 0.477 232 G N 2.916 111.716 108.800 0.001 0.000 3.042 232 G HA2 0.546 4.510 3.960 0.008 0.000 0.212 232 G HA3 0.546 4.510 3.960 0.008 0.000 0.212 232 G C 0.576 175.509 174.900 0.055 0.000 1.166 232 G CA 0.584 45.758 45.100 0.124 0.000 0.767 232 G HN 1.289 nan 8.290 nan 0.000 0.546 233 G N -1.065 107.717 108.800 -0.029 0.000 2.302 233 G HA2 0.357 4.322 3.960 0.008 0.000 0.276 233 G HA3 0.357 4.322 3.960 0.008 0.000 0.276 233 G C -1.187 173.680 174.900 -0.055 0.000 1.316 233 G CA -0.152 44.901 45.100 -0.079 0.000 0.988 233 G HN 0.699 nan 8.290 nan 0.000 0.479 234 S N -0.379 115.297 115.700 -0.040 0.000 2.548 234 S HA 0.690 5.164 4.470 0.008 0.000 0.276 234 S C -0.474 174.147 174.600 0.035 0.000 1.129 234 S CA -0.402 57.799 58.200 0.002 0.000 0.931 234 S CB 1.700 64.909 63.200 0.016 0.000 1.068 234 S HN 0.942 nan 8.310 nan 0.000 0.480 235 M N 4.688 124.308 119.600 0.033 0.000 2.043 235 M HA 0.501 4.986 4.480 0.008 0.000 0.322 235 M C -1.775 174.563 176.300 0.062 0.000 0.962 235 M CA -0.663 54.663 55.300 0.043 0.000 0.927 235 M CB 0.233 32.826 32.600 -0.011 0.000 1.466 235 M HN 0.442 nan 8.290 nan 0.000 0.412 236 I N 6.515 127.130 120.570 0.075 0.000 2.297 236 I HA 0.282 4.457 4.170 0.008 0.000 0.291 236 I C -0.127 175.996 176.117 0.009 0.000 1.033 236 I CA -0.528 60.768 61.300 -0.006 0.000 1.253 236 I CB 0.618 38.556 38.000 -0.104 0.000 1.396 236 I HN 0.628 nan 8.210 nan 0.000 0.476 237 I N 5.518 126.116 120.570 0.047 0.000 2.312 237 I HA 0.295 4.469 4.170 0.008 0.000 0.291 237 I C 1.274 177.448 176.117 0.095 0.000 1.031 237 I CA 0.130 61.526 61.300 0.161 0.000 1.293 237 I CB 0.494 38.598 38.000 0.173 0.000 1.403 237 I HN 0.892 nan 8.210 nan 0.000 0.484 238 G N 4.472 113.374 108.800 0.170 0.000 2.157 238 G HA2 -0.117 3.847 3.960 0.008 0.000 0.248 238 G HA3 -0.117 3.847 3.960 0.008 0.000 0.248 238 G C 0.377 175.254 174.900 -0.039 0.000 0.979 238 G CA -0.033 45.136 45.100 0.116 0.000 0.650 238 G HN 1.160 nan 8.290 nan 0.000 0.529 239 G N -1.285 107.332 108.800 -0.304 0.000 2.554 239 G HA2 0.640 4.605 3.960 0.008 0.000 0.306 239 G HA3 0.640 4.605 3.960 0.008 0.000 0.306 239 G C -1.478 173.142 174.900 -0.467 0.000 1.320 239 G CA -0.538 44.258 45.100 -0.507 0.000 0.800 239 G HN 0.744 nan 8.290 nan 0.000 0.481 240 I N 1.132 121.530 120.570 -0.288 0.000 2.418 240 I HA 0.297 4.472 4.170 0.008 0.000 0.287 240 I C -1.232 174.870 176.117 -0.024 0.000 1.008 240 I CA -0.629 60.622 61.300 -0.082 0.000 1.104 240 I CB 2.175 40.147 38.000 -0.047 0.000 1.264 240 I HN 0.346 nan 8.210 nan 0.000 0.438 241 D N 5.791 126.250 120.400 0.097 0.000 2.373 241 D HA 0.153 4.798 4.640 0.008 0.000 0.227 241 D C 0.799 177.074 176.300 -0.042 0.000 1.091 241 D CA -0.294 53.765 54.000 0.098 0.000 0.840 241 D CB 0.879 41.756 40.800 0.128 0.000 1.060 241 D HN 0.531 nan 8.370 nan 0.000 0.502 242 H N 1.753 120.918 119.070 0.158 0.000 2.567 242 H HA -0.062 4.498 4.556 0.008 0.000 0.276 242 H C 1.720 176.864 175.328 -0.307 0.000 1.016 242 H CA 0.629 56.635 56.048 -0.069 0.000 1.186 242 H CB 0.262 29.988 29.762 -0.059 0.000 1.351 242 H HN 0.361 nan 8.280 nan 0.000 0.605 243 S N 0.075 115.714 115.700 -0.102 0.000 2.558 243 S HA 0.060 4.535 4.470 0.008 0.000 0.217 243 S C 1.720 176.209 174.600 -0.186 0.000 0.975 243 S CA -0.148 57.972 58.200 -0.134 0.000 0.912 243 S CB -0.280 62.880 63.200 -0.065 0.000 0.776 243 S HN 0.260 nan 8.310 nan 0.000 0.526 244 L N 0.677 121.733 121.223 -0.278 0.000 2.591 244 L HA 0.336 4.681 4.340 0.008 0.000 0.228 244 L C 0.288 177.034 176.870 -0.207 0.000 1.133 244 L CA -0.216 54.409 54.840 -0.359 0.000 0.880 244 L CB -0.426 41.172 42.059 -0.769 0.000 1.033 244 L HN 0.582 nan 8.230 nan 0.000 0.450 245 Y N -2.389 117.782 120.300 -0.215 0.000 2.625 245 Y HA 0.675 5.229 4.550 0.008 0.000 0.338 245 Y C -0.434 175.477 175.900 0.018 0.000 1.123 245 Y CA -1.547 56.527 58.100 -0.043 0.000 1.046 245 Y CB 0.968 39.475 38.460 0.078 0.000 1.299 245 Y HN -0.095 nan 8.280 nan 0.000 0.464 246 T N -0.688 113.964 114.554 0.162 0.000 2.908 246 T HA 0.797 5.152 4.350 0.008 0.000 0.290 246 T C 0.321 175.151 174.700 0.216 0.000 1.034 246 T CA -0.218 61.922 62.100 0.067 0.000 1.010 246 T CB 1.085 69.983 68.868 0.051 0.000 1.068 246 T HN 2.341 nan 8.240 nan 0.000 0.481 247 G N 1.622 110.509 108.800 0.145 0.000 2.642 247 G HA2 -0.034 3.931 3.960 0.008 0.000 0.231 247 G HA3 -0.034 3.931 3.960 0.008 0.000 0.231 247 G C -0.258 174.809 174.900 0.277 0.000 1.338 247 G CA -0.320 44.891 45.100 0.186 0.000 0.883 247 G HN 1.211 nan 8.290 nan 0.000 0.570 248 S N -0.630 115.211 115.700 0.236 0.000 2.617 248 S HA 0.668 5.143 4.470 0.008 0.000 0.283 248 S C 0.384 175.023 174.600 0.064 0.000 1.189 248 S CA -0.536 57.752 58.200 0.147 0.000 1.036 248 S CB 1.434 64.646 63.200 0.021 0.000 1.014 248 S HN 0.636 nan 8.310 nan 0.000 0.522 249 L N 2.165 123.296 121.223 -0.153 0.000 2.276 249 L HA 0.387 4.731 4.340 0.008 0.000 0.286 249 L C -1.206 175.327 176.870 -0.563 0.000 1.061 249 L CA -0.244 54.360 54.840 -0.392 0.000 0.807 249 L CB 0.598 42.351 42.059 -0.510 0.000 1.177 249 L HN 0.652 nan 8.230 nan 0.000 0.429 250 W N 2.931 123.825 121.300 -0.676 0.000 2.532 250 W HA 0.430 5.094 4.660 0.007 0.000 0.321 250 W C -0.753 175.166 176.519 -1.001 0.000 1.037 250 W CA -0.275 56.527 57.345 -0.905 0.000 1.220 250 W CB 1.127 29.707 29.460 -1.466 0.000 1.361 250 W HN 0.215 nan 8.180 nan 0.000 0.468 251 Y N 1.686 121.819 120.300 -0.279 0.000 2.342 251 Y HA 0.508 5.063 4.550 0.007 0.000 0.334 251 Y C 0.656 176.729 175.900 0.287 0.000 1.067 251 Y CA -0.661 57.426 58.100 -0.021 0.000 1.128 251 Y CB 1.897 40.325 38.460 -0.054 0.000 1.200 251 Y HN 0.150 nan 8.280 nan 0.000 0.464 252 T N 4.877 119.751 114.554 0.534 0.000 2.829 252 T HA 0.492 4.846 4.350 0.008 0.000 0.280 252 T C -2.868 172.009 174.700 0.296 0.000 0.999 252 T CA -2.687 59.694 62.100 0.470 0.000 0.983 252 T CB 0.964 70.066 68.868 0.390 0.000 0.968 252 T HN 0.248 nan 8.240 nan 0.000 0.446 253 P HA 0.242 nan 4.420 nan 0.000 0.268 253 P C -0.477 176.927 177.300 0.173 0.000 1.205 253 P CA -0.147 63.055 63.100 0.170 0.000 0.771 253 P CB 0.243 32.025 31.700 0.136 0.000 0.858 254 I N 3.823 124.496 120.570 0.172 0.000 2.363 254 I HA 0.123 4.298 4.170 0.008 0.000 0.292 254 I C 1.977 178.192 176.117 0.163 0.000 1.075 254 I CA -0.034 61.391 61.300 0.208 0.000 1.333 254 I CB 0.473 38.625 38.000 0.253 0.000 1.415 254 I HN 0.453 nan 8.210 nan 0.000 0.502 255 R N 5.614 126.222 120.500 0.179 0.000 2.096 255 R HA -0.007 4.338 4.340 0.008 0.000 0.235 255 R C 0.651 177.022 176.300 0.118 0.000 1.127 255 R CA 1.270 57.458 56.100 0.146 0.000 0.968 255 R CB 0.285 30.687 30.300 0.170 0.000 0.861 255 R HN 0.609 nan 8.270 nan 0.000 0.440 256 R N -0.036 120.566 120.500 0.170 0.000 2.579 256 R HA 0.095 4.440 4.340 0.008 0.000 0.260 256 R C -1.747 174.647 176.300 0.157 0.000 1.103 256 R CA -0.468 55.682 56.100 0.083 0.000 0.942 256 R CB 1.478 31.762 30.300 -0.026 0.000 1.251 256 R HN 0.039 nan 8.270 nan 0.000 0.450 257 E N 4.943 125.064 120.200 -0.132 0.000 1.941 257 E HA 0.129 4.484 4.350 0.008 0.000 0.275 257 E C -0.212 176.304 176.600 -0.139 0.000 1.113 257 E CA 0.062 56.133 56.400 -0.547 0.000 0.878 257 E CB 0.390 29.394 29.700 -1.160 0.000 1.070 257 E HN 0.521 nan 8.360 nan 0.000 0.399 258 W N 2.319 123.554 121.300 -0.109 0.000 4.495 258 W HA 0.134 4.798 4.660 0.006 0.000 0.163 258 W C -0.720 175.800 176.519 0.001 0.000 3.470 258 W CA -0.308 57.026 57.345 -0.020 0.000 1.156 258 W CB -0.296 29.134 29.460 -0.050 0.000 2.105 258 W HN 0.152 nan 8.180 nan 0.000 0.367 259 Y N 0.951 120.986 120.300 -0.442 0.000 2.340 259 Y HA 0.367 4.923 4.550 0.009 0.000 0.327 259 Y C -0.083 175.720 175.900 -0.161 0.000 1.321 259 Y CA -0.237 57.608 58.100 -0.424 0.000 1.433 259 Y CB 0.199 38.226 38.460 -0.723 0.000 1.373 259 Y HN -0.131 nan 8.280 nan 0.000 0.538 260 Y N 1.100 121.574 120.300 0.289 0.000 2.636 260 Y HA 0.108 4.662 4.550 0.008 0.000 0.341 260 Y C 0.368 176.406 175.900 0.229 0.000 1.169 260 Y CA -0.311 57.985 58.100 0.327 0.000 1.498 260 Y CB -0.167 38.512 38.460 0.366 0.000 1.362 260 Y HN 0.424 nan 8.280 nan 0.000 0.494 261 E N 3.087 123.481 120.200 0.324 0.000 2.289 261 E HA 0.462 4.817 4.350 0.008 0.000 0.278 261 E C -0.802 175.947 176.600 0.249 0.000 1.032 261 E CA -0.584 55.977 56.400 0.269 0.000 0.854 261 E CB 0.836 30.773 29.700 0.396 0.000 1.046 261 E HN 0.423 nan 8.360 nan 0.000 0.409 262 V N 1.614 121.640 119.914 0.187 0.000 3.158 262 V HA 0.638 4.763 4.120 0.008 0.000 0.311 262 V C -0.472 175.691 176.094 0.115 0.000 1.181 262 V CA -1.022 61.369 62.300 0.151 0.000 1.054 262 V CB 1.642 33.543 31.823 0.130 0.000 1.085 262 V HN 0.630 nan 8.190 nan 0.000 0.446 263 I N 1.683 122.302 120.570 0.081 0.000 2.418 263 I HA 0.487 4.662 4.170 0.008 0.000 0.287 263 I C -0.737 175.387 176.117 0.011 0.000 1.008 263 I CA -0.420 60.922 61.300 0.069 0.000 1.104 263 I CB 1.822 39.872 38.000 0.083 0.000 1.264 263 I HN 0.492 nan 8.210 nan 0.000 0.438 264 I N 6.660 127.244 120.570 0.023 0.000 2.342 264 I HA 0.131 4.306 4.170 0.008 0.000 0.291 264 I C 1.089 177.243 176.117 0.062 0.000 1.010 264 I CA -0.296 60.987 61.300 -0.028 0.000 1.308 264 I CB 1.664 39.629 38.000 -0.059 0.000 1.400 264 I HN 0.491 nan 8.210 nan 0.000 0.488 265 V N 2.763 122.685 119.914 0.013 0.000 3.605 265 V HA 0.420 4.544 4.120 0.008 0.000 0.284 265 V C 0.461 176.581 176.094 0.043 0.000 1.386 265 V CA 0.004 62.340 62.300 0.060 0.000 1.053 265 V CB -0.125 31.706 31.823 0.013 0.000 0.857 265 V HN 0.887 nan 8.190 nan 0.000 0.436 266 R N -0.325 120.133 120.500 -0.069 0.000 2.644 266 R HA 0.638 4.982 4.340 0.008 0.000 0.257 266 R C -2.527 173.579 176.300 -0.323 0.000 1.082 266 R CA -0.352 55.621 56.100 -0.212 0.000 0.927 266 R CB 2.502 32.446 30.300 -0.594 0.000 1.258 266 R HN 0.053 nan 8.270 nan 0.000 0.459 267 V N 2.841 122.518 119.914 -0.394 0.000 2.638 267 V HA 0.491 4.616 4.120 0.008 0.000 0.306 267 V C -0.744 175.253 176.094 -0.160 0.000 1.052 267 V CA -0.718 61.372 62.300 -0.349 0.000 0.885 267 V CB 1.976 33.426 31.823 -0.622 0.000 0.999 267 V HN 0.769 nan 8.190 nan 0.000 0.424 268 E N 4.211 124.370 120.200 -0.068 0.000 2.266 268 E HA 0.589 4.943 4.350 0.008 0.000 0.268 268 E C -1.470 175.124 176.600 -0.010 0.000 0.879 268 E CA -0.823 55.562 56.400 -0.025 0.000 0.762 268 E CB 2.607 32.327 29.700 0.034 0.000 1.199 268 E HN 0.380 nan 8.360 nan 0.000 0.422 269 I N 3.330 123.900 120.570 -0.002 0.000 2.382 269 I HA 0.190 4.365 4.170 0.008 0.000 0.285 269 I C -0.024 176.119 176.117 0.042 0.000 1.007 269 I CA -0.635 60.679 61.300 0.023 0.000 1.142 269 I CB 0.633 38.638 38.000 0.009 0.000 1.289 269 I HN 0.606 nan 8.210 nan 0.000 0.453 270 N N 5.146 123.888 118.700 0.070 0.000 2.727 270 N HA -0.211 4.534 4.740 0.008 0.000 0.249 270 N C 1.195 176.732 175.510 0.045 0.000 1.048 270 N CA 1.358 54.450 53.050 0.071 0.000 0.714 270 N CB -0.746 37.786 38.487 0.076 0.000 0.959 270 N HN 1.104 nan 8.380 nan 0.000 0.544 271 G N -1.205 107.617 108.800 0.038 0.000 2.234 271 G HA2 -0.380 3.584 3.960 0.008 0.000 0.260 271 G HA3 -0.380 3.584 3.960 0.008 0.000 0.260 271 G C -0.061 174.840 174.900 0.003 0.000 0.987 271 G CA 0.621 45.736 45.100 0.025 0.000 0.625 271 G HN 0.684 nan 8.290 nan 0.000 0.532 272 Q N 1.048 120.848 119.800 0.001 0.000 2.294 272 Q HA 0.427 4.772 4.340 0.008 0.000 0.257 272 Q C -0.436 175.546 176.000 -0.030 0.000 0.955 272 Q CA -0.632 55.162 55.803 -0.015 0.000 0.936 272 Q CB 0.563 29.296 28.738 -0.009 0.000 1.188 272 Q HN 0.240 nan 8.270 nan 0.000 0.420 273 D N 3.535 123.906 120.400 -0.048 0.000 2.450 273 D HA -0.090 4.554 4.640 0.008 0.000 0.247 273 D C 0.642 176.926 176.300 -0.028 0.000 1.162 273 D CA 0.038 54.000 54.000 -0.063 0.000 0.879 273 D CB 0.924 41.675 40.800 -0.081 0.000 1.163 273 D HN 0.589 nan 8.370 nan 0.000 0.472 274 L N 4.128 125.348 121.223 -0.004 0.000 2.362 274 L HA -0.002 4.343 4.340 0.008 0.000 0.219 274 L C 1.694 178.594 176.870 0.050 0.000 1.134 274 L CA 1.181 56.043 54.840 0.037 0.000 0.807 274 L CB -0.707 41.404 42.059 0.088 0.000 0.927 274 L HN 0.785 nan 8.230 nan 0.000 0.447 275 K N -1.249 119.176 120.400 0.043 0.000 3.274 275 K HA -0.246 4.079 4.320 0.008 0.000 0.300 275 K C 0.075 176.666 176.600 -0.017 0.000 1.230 275 K CA 0.756 57.047 56.287 0.006 0.000 0.884 275 K CB -0.982 31.508 32.500 -0.018 0.000 1.242 275 K HN 0.347 nan 8.250 nan 0.000 0.467 276 M N 0.895 120.492 119.600 -0.005 0.000 2.288 276 M HA 0.090 4.575 4.480 0.008 0.000 0.334 276 M C 0.373 176.484 176.300 -0.315 0.000 1.150 276 M CA -0.415 54.784 55.300 -0.169 0.000 1.118 276 M CB 0.586 33.044 32.600 -0.237 0.000 1.501 276 M HN 0.028 nan 8.290 nan 0.000 0.462 277 D N 1.700 121.931 120.400 -0.283 0.000 2.472 277 D HA -0.044 4.600 4.640 0.008 0.000 0.248 277 D C 1.112 177.151 176.300 -0.435 0.000 1.174 277 D CA -0.108 53.740 54.000 -0.253 0.000 0.883 277 D CB 0.863 41.554 40.800 -0.182 0.000 1.149 277 D HN 0.874 nan 8.370 nan 0.000 0.488 278 c N 3.674 122.080 118.600 -0.323 0.000 2.413 278 c HA -0.045 4.530 4.570 0.008 0.000 0.292 278 c C 2.087 176.061 174.090 -0.193 0.000 1.435 278 c CA 0.065 56.215 56.329 -0.298 0.000 1.791 278 c CB -0.834 41.682 42.510 0.010 0.000 1.784 278 c HN 0.660 nan 8.230 nan 0.000 0.548 279 K N 0.630 120.940 120.400 -0.151 0.000 2.296 279 K HA -0.037 4.288 4.320 0.008 0.000 0.200 279 K C 2.043 178.622 176.600 -0.036 0.000 1.048 279 K CA 0.856 57.131 56.287 -0.020 0.000 0.966 279 K CB -0.067 32.443 32.500 0.017 0.000 0.754 279 K HN 0.538 nan 8.250 nan 0.000 0.466 280 E N -0.295 119.779 120.200 -0.210 0.000 2.208 280 E HA -0.155 4.199 4.350 0.008 0.000 0.193 280 E C 1.417 178.016 176.600 -0.003 0.000 0.988 280 E CA 0.981 57.286 56.400 -0.158 0.000 0.828 280 E CB -0.055 29.485 29.700 -0.266 0.000 0.763 280 E HN 0.539 nan 8.360 nan 0.000 0.478 281 Y N 0.629 120.953 120.300 0.040 0.000 2.509 281 Y HA 0.021 4.575 4.550 0.007 0.000 0.293 281 Y C 1.380 177.305 175.900 0.042 0.000 1.133 281 Y CA 0.126 58.244 58.100 0.030 0.000 1.283 281 Y CB 0.250 38.711 38.460 0.002 0.000 1.001 281 Y HN -0.006 nan 8.280 nan 0.000 0.555 282 N N -1.014 117.809 118.700 0.204 0.000 2.291 282 N HA -0.016 4.728 4.740 0.008 0.000 0.244 282 N C -1.110 174.486 175.510 0.144 0.000 1.216 282 N CA -0.094 53.054 53.050 0.165 0.000 0.879 282 N CB 0.298 38.894 38.487 0.181 0.000 1.167 282 N HN 0.202 nan 8.380 nan 0.000 0.515 283 Y N 3.269 123.532 120.300 -0.062 0.000 2.425 283 Y HA 0.136 4.691 4.550 0.008 0.000 0.347 283 Y C 0.821 176.591 175.900 -0.216 0.000 0.976 283 Y CA -0.843 57.088 58.100 -0.281 0.000 1.190 283 Y CB 0.490 38.763 38.460 -0.312 0.000 1.136 283 Y HN 0.018 nan 8.280 nan 0.000 0.517 284 D N 4.299 124.297 120.400 -0.670 0.000 2.369 284 D HA 0.096 4.741 4.640 0.008 0.000 0.211 284 D C -0.620 175.694 176.300 0.023 0.000 1.077 284 D CA -0.006 53.666 54.000 -0.548 0.000 0.842 284 D CB 0.199 40.687 40.800 -0.521 0.000 0.947 284 D HN 0.635 nan 8.370 nan 0.000 0.509 285 K N -1.844 118.552 120.400 -0.007 0.000 2.660 285 K HA 0.472 4.796 4.320 0.008 0.000 0.285 285 K C -1.746 174.858 176.600 0.007 0.000 0.997 285 K CA -0.792 55.547 56.287 0.086 0.000 0.861 285 K CB 1.008 33.577 32.500 0.114 0.000 1.469 285 K HN -0.189 nan 8.250 nan 0.000 0.395 286 S N 1.517 117.243 115.700 0.044 0.000 2.552 286 S HA 0.657 5.132 4.470 0.008 0.000 0.314 286 S C -0.455 174.155 174.600 0.016 0.000 1.099 286 S CA -0.833 57.378 58.200 0.018 0.000 1.070 286 S CB 0.392 63.622 63.200 0.051 0.000 0.998 286 S HN 0.562 nan 8.310 nan 0.000 0.474 287 I N -0.492 120.063 120.570 -0.026 0.000 3.042 287 I HA 0.787 4.962 4.170 0.008 0.000 0.310 287 I C -1.192 174.977 176.117 0.086 0.000 1.117 287 I CA -1.303 60.009 61.300 0.020 0.000 1.003 287 I CB 1.849 39.778 38.000 -0.119 0.000 1.228 287 I HN 0.224 nan 8.210 nan 0.000 0.443 288 V N 2.604 122.632 119.914 0.190 0.000 2.350 288 V HA 0.405 4.530 4.120 0.008 0.000 0.276 288 V C -0.989 175.252 176.094 0.245 0.000 1.028 288 V CA 0.106 62.535 62.300 0.216 0.000 0.860 288 V CB 0.894 32.855 31.823 0.229 0.000 0.990 288 V HN 0.776 nan 8.190 nan 0.000 0.453 289 D N 2.895 123.394 120.400 0.164 0.000 2.476 289 D HA 0.232 4.876 4.640 0.008 0.000 0.251 289 D C 0.980 177.337 176.300 0.095 0.000 1.291 289 D CA -0.113 53.965 54.000 0.131 0.000 0.939 289 D CB 1.952 42.798 40.800 0.077 0.000 1.221 289 D HN 0.441 nan 8.370 nan 0.000 0.567 290 S N 1.411 117.159 115.700 0.081 0.000 2.555 290 S HA 0.038 4.512 4.470 0.008 0.000 0.230 290 S C 1.815 176.438 174.600 0.038 0.000 0.978 290 S CA 0.516 58.753 58.200 0.060 0.000 0.934 290 S CB 0.101 63.313 63.200 0.020 0.000 0.766 290 S HN 0.423 nan 8.310 nan 0.000 0.533 291 G N 0.459 109.265 108.800 0.010 0.000 2.880 291 G HA2 0.234 4.198 3.960 0.008 0.000 0.209 291 G HA3 0.234 4.198 3.960 0.008 0.000 0.209 291 G C 0.192 175.081 174.900 -0.018 0.000 1.157 291 G CA 0.091 45.171 45.100 -0.032 0.000 0.779 291 G HN 0.487 nan 8.290 nan 0.000 0.539 292 T N 0.182 114.743 114.554 0.011 0.000 2.797 292 T HA 0.384 4.739 4.350 0.008 0.000 0.279 292 T C 1.260 175.979 174.700 0.033 0.000 0.991 292 T CA -0.377 61.728 62.100 0.009 0.000 0.979 292 T CB 1.996 70.864 68.868 -0.001 0.000 0.943 292 T HN -0.042 nan 8.240 nan 0.000 0.444 293 T N 3.197 117.767 114.554 0.028 0.000 2.668 293 T HA -0.018 4.337 4.350 0.008 0.000 0.262 293 T C 1.127 175.850 174.700 0.039 0.000 1.045 293 T CA 0.940 63.066 62.100 0.044 0.000 1.152 293 T CB -0.100 68.787 68.868 0.032 0.000 0.864 293 T HN 0.442 nan 8.240 nan 0.000 0.419 294 N N 1.297 120.002 118.700 0.009 0.000 2.408 294 N HA 0.345 5.090 4.740 0.008 0.000 0.260 294 N C -0.660 174.845 175.510 -0.008 0.000 1.242 294 N CA -0.668 52.375 53.050 -0.013 0.000 0.959 294 N CB 0.239 38.694 38.487 -0.054 0.000 1.201 294 N HN 0.112 nan 8.380 nan 0.000 0.511 295 L N 0.913 122.122 121.223 -0.023 0.000 2.278 295 L HA 0.318 4.662 4.340 0.008 0.000 0.287 295 L C -0.252 176.601 176.870 -0.030 0.000 1.072 295 L CA 0.001 54.834 54.840 -0.011 0.000 0.819 295 L CB -0.028 42.022 42.059 -0.015 0.000 1.176 295 L HN 0.337 nan 8.230 nan 0.000 0.435 296 R N 6.102 126.587 120.500 -0.025 0.000 2.393 296 R HA 0.695 5.039 4.340 0.008 0.000 0.310 296 R C -1.267 175.030 176.300 -0.006 0.000 0.968 296 R CA -0.761 55.315 56.100 -0.039 0.000 0.867 296 R CB 1.463 31.724 30.300 -0.065 0.000 1.124 296 R HN 0.624 nan 8.270 nan 0.000 0.450 297 L N 3.617 124.861 121.223 0.035 0.000 2.362 297 L HA 0.498 4.843 4.340 0.008 0.000 0.271 297 L C -2.354 174.572 176.870 0.093 0.000 1.002 297 L CA -2.765 52.131 54.840 0.093 0.000 0.818 297 L CB 2.258 44.428 42.059 0.186 0.000 1.298 297 L HN 0.265 nan 8.230 nan 0.000 0.420 298 P HA -0.036 nan 4.420 nan 0.000 0.264 298 P C 0.351 177.740 177.300 0.148 0.000 1.183 298 P CA 0.049 63.210 63.100 0.101 0.000 0.763 298 P CB 0.646 32.435 31.700 0.149 0.000 0.807 299 K N 3.606 124.077 120.400 0.118 0.000 2.090 299 K HA -0.314 4.011 4.320 0.008 0.000 0.218 299 K C 1.457 178.169 176.600 0.186 0.000 1.055 299 K CA 1.977 58.351 56.287 0.145 0.000 0.941 299 K CB -0.097 32.464 32.500 0.102 0.000 0.722 299 K HN 0.254 nan 8.250 nan 0.000 0.458 300 K N 0.104 120.583 120.400 0.131 0.000 2.148 300 K HA -0.057 4.268 4.320 0.008 0.000 0.204 300 K C 2.111 178.774 176.600 0.104 0.000 1.050 300 K CA 0.977 57.318 56.287 0.090 0.000 0.942 300 K CB -0.188 32.328 32.500 0.027 0.000 0.724 300 K HN 0.125 nan 8.250 nan 0.000 0.446 301 V N 0.890 120.894 119.914 0.149 0.000 2.453 301 V HA -0.165 3.959 4.120 0.008 0.000 0.247 301 V C 2.063 178.253 176.094 0.160 0.000 1.048 301 V CA 1.194 63.598 62.300 0.174 0.000 1.049 301 V CB -0.575 31.393 31.823 0.241 0.000 0.672 301 V HN 0.096 nan 8.190 nan 0.000 0.457 302 F N 1.555 121.540 119.950 0.058 0.000 2.134 302 F HA -0.167 4.365 4.527 0.008 0.000 0.299 302 F C 2.325 178.155 175.800 0.050 0.000 1.097 302 F CA 2.031 60.064 58.000 0.054 0.000 1.264 302 F CB -0.176 38.857 39.000 0.056 0.000 1.001 302 F HN 0.205 nan 8.300 nan 0.000 0.479 303 E N 0.106 120.334 120.200 0.048 0.000 2.106 303 E HA -0.166 4.189 4.350 0.008 0.000 0.192 303 E C 2.334 178.851 176.600 -0.139 0.000 0.984 303 E CA 1.009 57.364 56.400 -0.076 0.000 0.806 303 E CB -0.394 29.337 29.700 0.050 0.000 0.750 303 E HN 0.498 nan 8.360 nan 0.000 0.458 304 A N 1.207 123.986 122.820 -0.068 0.000 1.968 304 A HA 0.028 4.353 4.320 0.008 0.000 0.217 304 A C 2.310 179.831 177.584 -0.104 0.000 1.169 304 A CA 1.329 53.326 52.037 -0.066 0.000 0.638 304 A CB -0.355 18.640 19.000 -0.008 0.000 0.812 304 A HN 0.273 nan 8.150 nan 0.000 0.446 305 A N -0.499 122.249 122.820 -0.120 0.000 1.897 305 A HA 0.060 4.384 4.320 0.008 0.000 0.215 305 A C 2.144 179.602 177.584 -0.210 0.000 1.181 305 A CA 1.592 53.551 52.037 -0.130 0.000 0.620 305 A CB -0.799 18.145 19.000 -0.093 0.000 0.821 305 A HN 0.352 nan 8.150 nan 0.000 0.443 306 V N 0.384 120.074 119.914 -0.375 0.000 2.515 306 V HA -0.233 3.892 4.120 0.008 0.000 0.250 306 V C 2.486 178.290 176.094 -0.484 0.000 1.058 306 V CA 2.272 64.287 62.300 -0.476 0.000 1.064 306 V CB -0.629 30.786 31.823 -0.681 0.000 0.675 306 V HN 0.694 nan 8.190 nan 0.000 0.461 307 K N -0.130 120.065 120.400 -0.342 0.000 2.155 307 K HA -0.149 4.175 4.320 0.008 0.000 0.203 307 K C 2.412 178.880 176.600 -0.220 0.000 1.052 307 K CA 1.528 57.648 56.287 -0.279 0.000 0.948 307 K CB -0.169 32.221 32.500 -0.183 0.000 0.728 307 K HN 0.392 nan 8.250 nan 0.000 0.448 308 S N 0.353 115.951 115.700 -0.170 0.000 2.395 308 S HA 0.020 4.494 4.470 0.008 0.000 0.225 308 S C 1.810 176.356 174.600 -0.091 0.000 1.027 308 S CA 0.572 58.709 58.200 -0.106 0.000 0.965 308 S CB -0.131 63.028 63.200 -0.068 0.000 0.812 308 S HN 0.338 nan 8.310 nan 0.000 0.482 309 I N 0.958 121.458 120.570 -0.118 0.000 2.439 309 I HA -0.102 4.073 4.170 0.008 0.000 0.251 309 I C 2.431 178.500 176.117 -0.080 0.000 1.139 309 I CA 0.957 62.248 61.300 -0.016 0.000 1.438 309 I CB -0.203 37.847 38.000 0.084 0.000 1.085 309 I HN 0.231 nan 8.210 nan 0.000 0.427 310 K N 1.032 121.211 120.400 -0.369 0.000 2.097 310 K HA -0.084 4.241 4.320 0.008 0.000 0.205 310 K C 2.266 178.801 176.600 -0.108 0.000 1.050 310 K CA 1.404 57.475 56.287 -0.360 0.000 0.938 310 K CB -0.185 31.960 32.500 -0.590 0.000 0.718 310 K HN 0.278 nan 8.250 nan 0.000 0.442 311 A N 1.269 124.021 122.820 -0.114 0.000 1.969 311 A HA -0.041 4.283 4.320 0.008 0.000 0.218 311 A C 2.279 179.848 177.584 -0.024 0.000 1.169 311 A CA 1.643 53.643 52.037 -0.060 0.000 0.635 311 A CB -0.461 18.500 19.000 -0.065 0.000 0.810 311 A HN 0.314 nan 8.150 nan 0.000 0.445 312 A N 0.006 122.821 122.820 -0.007 0.000 2.016 312 A HA 0.060 4.385 4.320 0.008 0.000 0.217 312 A C 2.118 179.705 177.584 0.004 0.000 1.162 312 A CA 1.725 53.772 52.037 0.017 0.000 0.662 312 A CB -0.498 18.535 19.000 0.056 0.000 0.812 312 A HN 0.957 nan 8.150 nan 0.000 0.450 313 S N -0.212 115.489 115.700 0.002 0.000 2.582 313 S HA 0.063 4.538 4.470 0.008 0.000 0.234 313 S C 1.400 176.021 174.600 0.036 0.000 0.961 313 S CA 0.626 58.790 58.200 -0.061 0.000 0.953 313 S CB -0.462 62.610 63.200 -0.213 0.000 0.800 313 S HN 0.741 nan 8.310 nan 0.000 0.471 314 S N 2.023 117.739 115.700 0.026 0.000 2.488 314 S HA -0.180 4.295 4.470 0.008 0.000 0.246 314 S C 1.838 176.434 174.600 -0.007 0.000 0.992 314 S CA 1.451 59.664 58.200 0.023 0.000 0.963 314 S CB -1.581 61.618 63.200 -0.002 0.000 0.754 314 S HN 0.791 nan 8.310 nan 0.000 0.519 315 T N -1.376 113.165 114.554 -0.023 0.000 3.098 315 T HA 0.147 4.502 4.350 0.008 0.000 0.266 315 T C 0.360 175.020 174.700 -0.067 0.000 1.145 315 T CA 0.379 62.455 62.100 -0.039 0.000 1.092 315 T CB -0.325 68.520 68.868 -0.038 0.000 0.908 315 T HN 0.576 nan 8.240 nan 0.000 0.526 316 E N 0.549 120.693 120.200 -0.092 0.000 2.275 316 E HA 0.475 4.829 4.350 0.008 0.000 0.270 316 E C -1.328 175.031 176.600 -0.403 0.000 0.882 316 E CA -0.970 55.271 56.400 -0.264 0.000 0.758 316 E CB 1.969 31.489 29.700 -0.299 0.000 1.195 316 E HN 0.024 nan 8.360 nan 0.000 0.419 317 K N 2.965 123.109 120.400 -0.426 0.000 2.227 317 K HA 0.371 4.695 4.320 0.008 0.000 0.280 317 K C -1.654 174.653 176.600 -0.489 0.000 1.041 317 K CA -0.087 56.039 56.287 -0.269 0.000 0.905 317 K CB 0.289 32.719 32.500 -0.117 0.000 1.068 317 K HN 0.235 nan 8.250 nan 0.000 0.470 318 F N 5.673 125.711 119.950 0.147 0.000 2.495 318 F HA 0.436 4.968 4.527 0.008 0.000 0.327 318 F C -1.681 174.210 175.800 0.152 0.000 1.103 318 F CA -2.249 55.748 58.000 -0.005 0.000 0.949 318 F CB 1.431 40.245 39.000 -0.310 0.000 1.142 318 F HN 0.517 nan 8.300 nan 0.000 0.457 319 P HA 0.002 nan 4.420 nan 0.000 0.269 319 P C -0.031 177.463 177.300 0.322 0.000 1.209 319 P CA -0.030 63.197 63.100 0.211 0.000 0.776 319 P CB 1.084 32.855 31.700 0.119 0.000 0.876 320 D N 2.439 123.025 120.400 0.309 0.000 2.190 320 D HA -0.134 4.510 4.640 0.008 0.000 0.200 320 D C 2.134 178.611 176.300 0.294 0.000 0.992 320 D CA 1.823 56.034 54.000 0.351 0.000 0.854 320 D CB -0.749 40.191 40.800 0.233 0.000 0.936 320 D HN 0.632 nan 8.370 nan 0.000 0.462 321 G N 0.111 109.041 108.800 0.216 0.000 2.448 321 G HA2 -0.264 3.700 3.960 0.008 0.000 0.219 321 G HA3 -0.264 3.700 3.960 0.008 0.000 0.219 321 G C 1.396 176.405 174.900 0.182 0.000 1.127 321 G CA 0.227 45.432 45.100 0.176 0.000 0.766 321 G HN 0.269 nan 8.290 nan 0.000 0.552 322 F N 0.234 120.181 119.950 -0.004 0.000 2.128 322 F HA 0.076 4.608 4.527 0.008 0.000 0.295 322 F C 2.164 177.875 175.800 -0.147 0.000 1.100 322 F CA 0.869 58.776 58.000 -0.156 0.000 1.260 322 F CB -0.288 38.477 39.000 -0.391 0.000 1.009 322 F HN 0.208 nan 8.300 nan 0.000 0.476 323 W N 0.435 121.716 121.300 -0.031 0.000 2.595 323 W HA 0.026 4.691 4.660 0.007 0.000 0.257 323 W C 1.779 178.411 176.519 0.189 0.000 1.267 323 W CA 0.304 57.545 57.345 -0.172 0.000 1.300 323 W CB -0.402 29.013 29.460 -0.075 0.000 1.120 323 W HN -0.017 nan 8.180 nan 0.000 0.618 324 L N 0.437 121.863 121.223 0.339 0.000 2.599 324 L HA 0.211 4.556 4.340 0.008 0.000 0.230 324 L C 1.882 178.874 176.870 0.204 0.000 1.141 324 L CA 0.660 55.676 54.840 0.292 0.000 0.877 324 L CB -0.866 41.317 42.059 0.207 0.000 1.009 324 L HN 0.245 nan 8.230 nan 0.000 0.447 325 G N 0.503 109.408 108.800 0.175 0.000 2.168 325 G HA2 -0.313 3.651 3.960 0.008 0.000 0.257 325 G HA3 -0.313 3.651 3.960 0.008 0.000 0.257 325 G C 0.663 175.605 174.900 0.070 0.000 0.997 325 G CA 0.756 45.915 45.100 0.099 0.000 0.708 325 G HN 0.534 nan 8.290 nan 0.000 0.520 326 E N -0.696 119.554 120.200 0.084 0.000 2.389 326 E HA 0.113 4.468 4.350 0.008 0.000 0.199 326 E C 1.213 177.864 176.600 0.084 0.000 0.978 326 E CA 0.734 57.181 56.400 0.078 0.000 0.912 326 E CB 0.216 29.964 29.700 0.079 0.000 0.907 326 E HN 0.847 nan 8.360 nan 0.000 0.494 327 Q N 1.239 121.105 119.800 0.110 0.000 2.375 327 Q HA 0.454 4.799 4.340 0.008 0.000 0.271 327 Q C -0.652 175.453 176.000 0.176 0.000 1.074 327 Q CA -1.187 54.687 55.803 0.118 0.000 0.808 327 Q CB 1.616 30.417 28.738 0.106 0.000 1.327 327 Q HN -0.015 nan 8.270 nan 0.000 0.441 328 L N 0.462 121.761 121.223 0.126 0.000 2.418 328 L HA 0.722 5.067 4.340 0.008 0.000 0.265 328 L C -0.179 176.721 176.870 0.051 0.000 1.143 328 L CA -0.609 54.311 54.840 0.134 0.000 0.809 328 L CB 0.936 43.036 42.059 0.069 0.000 1.124 328 L HN 0.527 nan 8.230 nan 0.000 0.456 329 V N -1.312 118.591 119.914 -0.019 0.000 2.680 329 V HA 0.813 4.937 4.120 0.008 0.000 0.309 329 V C -0.339 175.539 176.094 -0.360 0.000 1.052 329 V CA -0.578 61.530 62.300 -0.320 0.000 0.908 329 V CB 1.066 32.495 31.823 -0.657 0.000 1.001 329 V HN 1.057 nan 8.190 nan 0.000 0.431 330 c N 4.055 122.363 118.600 -0.487 0.000 2.634 330 c HA 0.793 5.368 4.570 0.008 0.000 0.313 330 c C -0.764 173.056 174.090 -0.450 0.000 1.198 330 c CA -0.456 55.687 56.329 -0.310 0.000 1.605 330 c CB 1.548 43.969 42.510 -0.148 0.000 2.196 330 c HN 0.982 nan 8.230 nan 0.000 0.486 331 W N 1.110 122.429 121.300 0.032 0.000 2.936 331 W HA 0.404 5.069 4.660 0.007 0.000 0.338 331 W C -0.160 176.364 176.519 0.010 0.000 1.121 331 W CA -0.467 56.887 57.345 0.014 0.000 1.209 331 W CB 1.203 30.668 29.460 0.008 0.000 1.420 331 W HN 0.716 nan 8.180 nan 0.000 0.516 332 Q N 1.695 121.633 119.800 0.231 0.000 2.304 332 Q HA 0.234 4.578 4.340 0.008 0.000 0.301 332 Q C 0.486 176.567 176.000 0.134 0.000 1.063 332 Q CA 0.209 56.091 55.803 0.131 0.000 0.947 332 Q CB 0.809 29.606 28.738 0.098 0.000 1.201 332 Q HN 0.478 nan 8.270 nan 0.000 0.389 333 A N 3.420 126.294 122.820 0.091 0.000 2.592 333 A HA 0.192 4.517 4.320 0.008 0.000 0.250 333 A C 1.275 178.906 177.584 0.079 0.000 1.017 333 A CA 0.967 53.051 52.037 0.078 0.000 0.794 333 A CB -1.008 18.017 19.000 0.042 0.000 0.917 333 A HN 1.422 nan 8.150 nan 0.000 0.515 334 G N 1.816 110.674 108.800 0.098 0.000 2.184 334 G HA2 -0.268 3.697 3.960 0.008 0.000 0.264 334 G HA3 -0.268 3.697 3.960 0.008 0.000 0.264 334 G C 0.851 175.789 174.900 0.064 0.000 0.975 334 G CA 1.313 46.468 45.100 0.091 0.000 0.642 334 G HN 2.233 nan 8.290 nan 0.000 0.536 335 T N -1.492 113.087 114.554 0.042 0.000 3.145 335 T HA 0.416 4.770 4.350 0.008 0.000 0.255 335 T C 0.859 175.396 174.700 -0.271 0.000 1.039 335 T CA 0.836 62.913 62.100 -0.038 0.000 0.928 335 T CB 0.260 69.143 68.868 0.024 0.000 1.029 335 T HN 0.364 nan 8.240 nan 0.000 0.554 336 T N 6.027 120.350 114.554 -0.386 0.000 2.822 336 T HA 0.140 4.495 4.350 0.008 0.000 0.288 336 T C -2.061 171.973 174.700 -1.109 0.000 0.991 336 T CA -0.526 60.928 62.100 -1.078 0.000 1.176 336 T CB 0.614 68.743 68.868 -1.232 0.000 0.951 336 T HN 0.265 nan 8.240 nan 0.000 0.526 337 P HA 0.110 nan 4.420 nan 0.000 0.220 337 P C 0.276 177.404 177.300 -0.287 0.000 1.806 337 P CA -0.368 62.410 63.100 -0.537 0.000 0.976 337 P CB -0.313 31.145 31.700 -0.402 0.000 1.952 338 W N 2.196 123.415 121.300 -0.134 0.000 2.305 338 W HA -0.283 4.382 4.660 0.008 0.000 0.308 338 W C 2.113 178.682 176.519 0.085 0.000 1.226 338 W CA 1.546 58.872 57.345 -0.032 0.000 1.253 338 W CB -1.486 27.939 29.460 -0.058 0.000 1.146 338 W HN 0.298 nan 8.180 nan 0.000 0.507 339 N N 1.656 120.508 118.700 0.253 0.000 2.443 339 N HA -0.185 4.559 4.740 0.008 0.000 0.184 339 N C 1.341 176.912 175.510 0.102 0.000 1.037 339 N CA 1.914 55.054 53.050 0.150 0.000 0.896 339 N CB -0.963 37.548 38.487 0.040 0.000 0.959 339 N HN 0.436 nan 8.380 nan 0.000 0.442 340 I N -4.648 115.964 120.570 0.070 0.000 3.419 340 I HA 0.290 4.465 4.170 0.008 0.000 0.286 340 I C -0.458 175.619 176.117 -0.067 0.000 1.268 340 I CA -0.299 60.980 61.300 -0.035 0.000 1.414 340 I CB -0.197 37.726 38.000 -0.128 0.000 1.074 340 I HN -0.173 nan 8.210 nan 0.000 0.457 341 F N 4.250 124.292 119.950 0.154 0.000 2.394 341 F HA 0.512 5.044 4.527 0.008 0.000 0.340 341 F C -1.971 173.979 175.800 0.250 0.000 1.105 341 F CA -2.598 55.548 58.000 0.244 0.000 1.124 341 F CB 0.626 39.773 39.000 0.246 0.000 1.145 341 F HN -0.119 nan 8.300 nan 0.000 0.505 342 P HA 0.188 nan 4.420 nan 0.000 0.276 342 P C -0.815 176.720 177.300 0.392 0.000 1.244 342 P CA -0.264 63.032 63.100 0.326 0.000 0.801 342 P CB 1.608 33.450 31.700 0.237 0.000 1.006 343 V N 0.283 120.357 119.914 0.265 0.000 2.785 343 V HA 0.482 4.607 4.120 0.008 0.000 0.300 343 V C 0.146 176.364 176.094 0.208 0.000 1.062 343 V CA -0.588 61.865 62.300 0.254 0.000 1.029 343 V CB 0.409 32.329 31.823 0.161 0.000 1.024 343 V HN 0.306 nan 8.190 nan 0.000 0.477 344 I N 2.892 123.582 120.570 0.201 0.000 2.406 344 I HA 0.470 4.645 4.170 0.008 0.000 0.290 344 I C -0.044 176.100 176.117 0.045 0.000 0.999 344 I CA -0.128 61.227 61.300 0.092 0.000 1.124 344 I CB 1.961 39.989 38.000 0.046 0.000 1.289 344 I HN 0.700 nan 8.210 nan 0.000 0.441 345 S N 7.123 122.818 115.700 -0.009 0.000 2.478 345 S HA 0.629 5.104 4.470 0.008 0.000 0.312 345 S C -0.460 174.070 174.600 -0.117 0.000 1.094 345 S CA -0.612 57.537 58.200 -0.084 0.000 1.081 345 S CB 1.293 64.434 63.200 -0.097 0.000 1.007 345 S HN 0.356 nan 8.310 nan 0.000 0.475 346 L N 3.747 124.833 121.223 -0.228 0.000 2.298 346 L HA 0.483 4.828 4.340 0.008 0.000 0.284 346 L C -1.279 175.372 176.870 -0.365 0.000 1.013 346 L CA -0.793 53.894 54.840 -0.255 0.000 0.824 346 L CB 0.681 42.562 42.059 -0.296 0.000 1.221 346 L HN 0.603 nan 8.230 nan 0.000 0.418 347 Y N 4.002 124.050 120.300 -0.420 0.000 2.316 347 Y HA 0.477 5.032 4.550 0.008 0.000 0.331 347 Y C 0.103 175.710 175.900 -0.489 0.000 1.083 347 Y CA -0.268 57.555 58.100 -0.462 0.000 1.206 347 Y CB 1.026 39.263 38.460 -0.371 0.000 1.195 347 Y HN 0.370 nan 8.280 nan 0.000 0.497 348 L N 4.253 125.099 121.223 -0.628 0.000 2.346 348 L HA 0.471 4.815 4.340 0.008 0.000 0.274 348 L C 0.044 176.673 176.870 -0.402 0.000 1.007 348 L CA -1.063 53.425 54.840 -0.588 0.000 0.818 348 L CB 1.763 43.295 42.059 -0.880 0.000 1.284 348 L HN 0.612 nan 8.230 nan 0.000 0.424 349 M N 1.734 121.258 119.600 -0.127 0.000 2.261 349 M HA 0.153 4.637 4.480 0.008 0.000 0.350 349 M C 0.493 176.882 176.300 0.149 0.000 1.343 349 M CA 0.433 55.750 55.300 0.027 0.000 1.003 349 M CB 0.537 33.175 32.600 0.065 0.000 1.848 349 M HN 0.734 nan 8.290 nan 0.000 0.456 350 G N 3.389 112.333 108.800 0.240 0.000 2.537 350 G HA2 0.226 4.190 3.960 0.008 0.000 0.297 350 G HA3 0.226 4.190 3.960 0.008 0.000 0.297 350 G C 0.016 175.083 174.900 0.279 0.000 1.310 350 G CA -0.436 44.905 45.100 0.401 0.000 1.027 350 G HN 0.889 nan 8.290 nan 0.000 0.505 351 E N -1.576 118.784 120.200 0.265 0.000 2.442 351 E HA 0.065 4.419 4.350 0.008 0.000 0.195 351 E C 0.130 176.804 176.600 0.123 0.000 1.030 351 E CA 0.110 56.608 56.400 0.164 0.000 0.869 351 E CB 0.583 30.354 29.700 0.119 0.000 0.857 351 E HN 0.058 nan 8.360 nan 0.000 0.505 352 V N 1.987 121.989 119.914 0.146 0.000 2.435 352 V HA 0.088 4.212 4.120 0.008 0.000 0.290 352 V C 0.304 176.464 176.094 0.110 0.000 1.030 352 V CA -0.634 61.733 62.300 0.111 0.000 0.881 352 V CB 1.632 33.523 31.823 0.113 0.000 0.983 352 V HN 0.042 nan 8.190 nan 0.000 0.445 353 T N 5.760 120.363 114.554 0.082 0.000 2.867 353 T HA -0.052 4.303 4.350 0.008 0.000 0.290 353 T C 1.033 175.781 174.700 0.080 0.000 1.025 353 T CA 0.777 62.921 62.100 0.072 0.000 1.146 353 T CB -0.333 68.567 68.868 0.053 0.000 1.024 353 T HN 0.886 nan 8.240 nan 0.000 0.519 354 N N 0.489 119.236 118.700 0.078 0.000 2.778 354 N HA -0.178 4.567 4.740 0.008 0.000 0.249 354 N C -0.046 175.528 175.510 0.106 0.000 1.069 354 N CA 1.103 54.201 53.050 0.079 0.000 0.831 354 N CB -0.754 37.772 38.487 0.064 0.000 1.142 354 N HN 0.870 nan 8.380 nan 0.000 0.573 355 Q N 0.807 120.687 119.800 0.133 0.000 2.333 355 Q HA 0.564 4.908 4.340 0.008 0.000 0.267 355 Q C -0.488 175.642 176.000 0.217 0.000 1.012 355 Q CA -0.484 55.426 55.803 0.178 0.000 0.824 355 Q CB 1.407 30.263 28.738 0.197 0.000 1.290 355 Q HN 0.295 nan 8.270 nan 0.000 0.449 356 S N 2.748 118.594 115.700 0.243 0.000 2.667 356 S HA 0.871 5.345 4.470 0.008 0.000 0.292 356 S C -0.876 173.899 174.600 0.290 0.000 1.126 356 S CA -0.728 57.610 58.200 0.229 0.000 0.881 356 S CB 1.199 64.502 63.200 0.171 0.000 1.132 356 S HN 0.616 nan 8.310 nan 0.000 0.492 357 F N -1.147 118.821 119.950 0.031 0.000 2.664 357 F HA 0.875 5.407 4.527 0.007 0.000 0.317 357 F C -0.745 174.854 175.800 -0.334 0.000 1.108 357 F CA -1.242 56.621 58.000 -0.228 0.000 0.957 357 F CB 1.411 40.043 39.000 -0.613 0.000 1.365 357 F HN 0.963 nan 8.300 nan 0.000 0.475 358 R N 2.259 122.543 120.500 -0.361 0.000 2.750 358 R HA 0.837 5.181 4.340 0.008 0.000 0.281 358 R C -1.566 174.489 176.300 -0.408 0.000 0.972 358 R CA -0.934 54.728 56.100 -0.730 0.000 0.912 358 R CB 2.461 31.946 30.300 -1.357 0.000 1.187 358 R HN 1.004 nan 8.270 nan 0.000 0.464 359 I N -0.677 119.601 120.570 -0.486 0.000 2.433 359 I HA 0.528 4.703 4.170 0.008 0.000 0.292 359 I C -1.073 174.940 176.117 -0.173 0.000 1.001 359 I CA -0.705 60.356 61.300 -0.398 0.000 1.119 359 I CB 2.525 39.974 38.000 -0.919 0.000 1.289 359 I HN 0.512 nan 8.210 nan 0.000 0.438 360 T N 7.503 122.111 114.554 0.090 0.000 2.812 360 T HA 0.627 4.981 4.350 0.008 0.000 0.282 360 T C -0.147 174.698 174.700 0.242 0.000 0.990 360 T CA -0.438 61.731 62.100 0.114 0.000 0.960 360 T CB 1.397 70.292 68.868 0.045 0.000 0.948 360 T HN 0.649 nan 8.240 nan 0.000 0.438 361 I N 0.919 121.617 120.570 0.213 0.000 2.648 361 I HA 0.733 4.908 4.170 0.008 0.000 0.304 361 I C -0.873 175.347 176.117 0.172 0.000 1.009 361 I CA -1.351 60.052 61.300 0.171 0.000 1.114 361 I CB 1.271 39.412 38.000 0.234 0.000 1.293 361 I HN 0.415 nan 8.210 nan 0.000 0.449 362 L N 3.281 124.551 121.223 0.079 0.000 2.365 362 L HA 0.536 4.881 4.340 0.008 0.000 0.267 362 L C -1.536 175.220 176.870 -0.190 0.000 1.033 362 L CA -1.735 53.122 54.840 0.028 0.000 0.802 362 L CB 1.141 43.175 42.059 -0.041 0.000 1.267 362 L HN 0.442 nan 8.230 nan 0.000 0.457 363 P HA -0.131 nan 4.420 nan 0.000 0.225 363 P C 0.823 177.815 177.300 -0.514 0.000 1.148 363 P CA 0.997 63.511 63.100 -0.976 0.000 0.779 363 P CB 0.307 31.777 31.700 -0.382 0.000 0.780 364 Q N -0.604 118.907 119.800 -0.482 0.000 2.437 364 Q HA -0.120 4.224 4.340 0.008 0.000 0.210 364 Q C 2.076 177.934 176.000 -0.236 0.000 0.972 364 Q CA 1.281 56.732 55.803 -0.587 0.000 0.903 364 Q CB -0.298 27.982 28.738 -0.764 0.000 0.967 364 Q HN 0.287 nan 8.270 nan 0.000 0.486 365 Q N -1.820 117.872 119.800 -0.179 0.000 2.287 365 Q HA -0.006 4.338 4.340 0.008 0.000 0.201 365 Q C 1.076 177.103 176.000 0.045 0.000 0.946 365 Q CA 0.786 56.568 55.803 -0.035 0.000 0.868 365 Q CB 0.107 28.855 28.738 0.017 0.000 0.967 365 Q HN 0.647 nan 8.270 nan 0.000 0.516 366 Y N -1.289 119.036 120.300 0.042 0.000 2.490 366 Y HA 0.395 4.950 4.550 0.007 0.000 0.281 366 Y C -0.205 175.709 175.900 0.023 0.000 1.174 366 Y CA -0.250 57.856 58.100 0.010 0.000 1.295 366 Y CB -0.057 38.401 38.460 -0.003 0.000 1.062 366 Y HN -0.169 nan 8.280 nan 0.000 0.522 367 L N 3.049 124.276 121.223 0.007 0.000 2.276 367 L HA 0.440 4.785 4.340 0.008 0.000 0.286 367 L C -0.059 176.971 176.870 0.267 0.000 1.024 367 L CA -0.680 54.233 54.840 0.122 0.000 0.826 367 L CB 1.445 43.437 42.059 -0.113 0.000 1.211 367 L HN 0.106 nan 8.230 nan 0.000 0.422 368 R N 5.271 125.939 120.500 0.280 0.000 2.216 368 R HA 0.335 4.680 4.340 0.008 0.000 0.332 368 R C -2.415 174.059 176.300 0.289 0.000 1.056 368 R CA -1.507 54.742 56.100 0.248 0.000 0.901 368 R CB 1.000 31.386 30.300 0.142 0.000 1.039 368 R HN 0.231 nan 8.270 nan 0.000 0.456 369 P HA -0.068 nan 4.420 nan 0.000 0.263 369 P C -1.180 176.115 177.300 -0.008 0.000 1.195 369 P CA -0.006 63.115 63.100 0.036 0.000 0.762 369 P CB 0.826 32.568 31.700 0.069 0.000 0.799 370 V N 0.252 120.121 119.914 -0.075 0.000 2.841 370 V HA 0.577 4.702 4.120 0.008 0.000 0.310 370 V C -0.414 175.648 176.094 -0.054 0.000 1.090 370 V CA -1.424 60.857 62.300 -0.031 0.000 0.930 370 V CB 2.155 33.982 31.823 0.007 0.000 1.014 370 V HN 0.217 nan 8.190 nan 0.000 0.425 371 E N 2.433 122.617 120.200 -0.026 0.000 2.299 371 E HA 0.206 4.560 4.350 0.008 0.000 0.272 371 E C -0.193 176.393 176.600 -0.024 0.000 1.043 371 E CA 0.221 56.608 56.400 -0.023 0.000 0.895 371 E CB 0.798 30.492 29.700 -0.009 0.000 1.011 371 E HN 0.933 nan 8.360 nan 0.000 0.432 372 D N 2.939 123.321 120.400 -0.030 0.000 2.533 372 D HA -0.092 4.553 4.640 0.008 0.000 0.236 372 D C 0.723 177.013 176.300 -0.017 0.000 1.137 372 D CA 0.097 54.082 54.000 -0.026 0.000 0.867 372 D CB 0.905 41.687 40.800 -0.029 0.000 1.170 372 D HN 0.309 nan 8.370 nan 0.000 0.474 373 V N 3.316 123.222 119.914 -0.013 0.000 3.099 373 V HA -0.192 3.932 4.120 0.008 0.000 0.269 373 V C 1.765 177.853 176.094 -0.010 0.000 1.150 373 V CA 2.059 64.354 62.300 -0.009 0.000 1.165 373 V CB -1.031 30.788 31.823 -0.005 0.000 0.756 373 V HN 0.705 nan 8.190 nan 0.000 0.527 374 A N -0.728 122.085 122.820 -0.013 0.000 2.431 374 A HA 0.290 4.614 4.320 0.008 0.000 0.239 374 A C 1.543 179.120 177.584 -0.011 0.000 1.230 374 A CA 0.894 52.925 52.037 -0.011 0.000 0.928 374 A CB -0.157 18.835 19.000 -0.013 0.000 1.006 374 A HN 0.872 nan 8.150 nan 0.000 0.520 375 T N -1.773 112.774 114.554 -0.011 0.000 6.478 375 T HA -0.313 4.042 4.350 0.008 0.000 0.314 375 T C 0.940 175.634 174.700 -0.009 0.000 1.477 375 T CA 1.342 63.437 62.100 -0.010 0.000 2.503 375 T CB -2.986 65.877 68.868 -0.008 0.000 2.322 375 T HN 1.743 nan 8.240 nan 0.000 1.095 376 S N 1.100 116.794 115.700 -0.010 0.000 2.817 376 S HA 0.080 4.555 4.470 0.008 0.000 0.252 376 S C 1.120 175.717 174.600 -0.006 0.000 1.397 376 S CA 0.326 58.521 58.200 -0.008 0.000 0.986 376 S CB 0.146 63.341 63.200 -0.009 0.000 0.947 376 S HN 0.678 nan 8.310 nan 0.000 0.554 377 Q N 0.160 119.959 119.800 -0.002 0.000 2.219 377 Q HA 0.224 4.568 4.340 0.008 0.000 0.209 377 Q C -0.764 175.245 176.000 0.014 0.000 0.854 377 Q CA -0.253 55.551 55.803 0.002 0.000 0.960 377 Q CB 0.106 28.845 28.738 0.002 0.000 1.116 377 Q HN 0.564 nan 8.270 nan 0.000 0.500 378 D N 1.722 122.130 120.400 0.014 0.000 2.372 378 D HA 0.070 4.714 4.640 0.008 0.000 0.243 378 D C -0.437 175.880 176.300 0.030 0.000 1.121 378 D CA 0.341 54.362 54.000 0.035 0.000 0.898 378 D CB 0.818 41.627 40.800 0.016 0.000 1.202 378 D HN -0.069 nan 8.370 nan 0.000 0.428 379 D N 0.886 121.337 120.400 0.085 0.000 2.317 379 D HA 0.242 4.887 4.640 0.008 0.000 0.234 379 D C -0.402 175.887 176.300 -0.019 0.000 1.112 379 D CA -0.146 53.874 54.000 0.034 0.000 0.840 379 D CB 0.632 41.548 40.800 0.194 0.000 1.078 379 D HN 0.179 nan 8.370 nan 0.000 0.486 380 c N 2.871 121.291 118.600 -0.300 0.000 2.561 380 c HA 0.692 5.267 4.570 0.008 0.000 0.319 380 c C -0.666 173.117 174.090 -0.512 0.000 1.198 380 c CA -0.837 55.353 56.329 -0.231 0.000 1.665 380 c CB 0.188 42.635 42.510 -0.105 0.000 2.258 380 c HN 0.532 nan 8.230 nan 0.000 0.493 381 Y N -0.315 120.066 120.300 0.136 0.000 2.615 381 Y HA 0.613 5.167 4.550 0.008 0.000 0.341 381 Y C -0.080 175.944 175.900 0.207 0.000 1.089 381 Y CA -1.115 57.090 58.100 0.176 0.000 1.049 381 Y CB 1.181 39.772 38.460 0.218 0.000 1.296 381 Y HN 0.437 nan 8.280 nan 0.000 0.470 382 K N 0.880 121.498 120.400 0.362 0.000 2.316 382 K HA 0.390 4.715 4.320 0.008 0.000 0.251 382 K C -1.558 175.176 176.600 0.224 0.000 0.934 382 K CA -0.959 55.488 56.287 0.267 0.000 0.802 382 K CB 2.072 34.661 32.500 0.148 0.000 1.171 382 K HN 0.531 nan 8.250 nan 0.000 0.426 383 F N 2.143 121.949 119.950 -0.241 0.000 2.533 383 F HA 0.118 4.650 4.527 0.008 0.000 0.378 383 F C 0.592 176.345 175.800 -0.078 0.000 1.070 383 F CA -0.505 57.275 58.000 -0.367 0.000 1.172 383 F CB 0.427 38.813 39.000 -1.023 0.000 1.085 383 F HN 0.637 nan 8.300 nan 0.000 0.552 384 A N 7.765 130.430 122.820 -0.260 0.000 2.476 384 A HA 0.348 4.673 4.320 0.008 0.000 0.263 384 A C 0.256 177.637 177.584 -0.339 0.000 1.342 384 A CA -0.146 51.769 52.037 -0.204 0.000 0.926 384 A CB -1.122 17.866 19.000 -0.020 0.000 1.019 384 A HN 0.614 nan 8.150 nan 0.000 0.515 385 I N 0.446 120.573 120.570 -0.739 0.000 2.406 385 I HA 0.363 4.538 4.170 0.008 0.000 0.290 385 I C -0.495 175.551 176.117 -0.119 0.000 0.999 385 I CA -0.215 60.811 61.300 -0.456 0.000 1.124 385 I CB 2.171 39.804 38.000 -0.612 0.000 1.289 385 I HN 0.068 nan 8.210 nan 0.000 0.441 386 S N 4.359 120.014 115.700 -0.075 0.000 2.599 386 S HA 0.410 4.884 4.470 0.008 0.000 0.287 386 S C -0.843 173.415 174.600 -0.569 0.000 1.105 386 S CA -0.898 57.117 58.200 -0.309 0.000 0.899 386 S CB 2.043 65.117 63.200 -0.210 0.000 1.100 386 S HN 0.649 nan 8.310 nan 0.000 0.482 387 Q N 0.301 119.437 119.800 -1.107 0.000 2.354 387 Q HA 0.692 5.037 4.340 0.008 0.000 0.244 387 Q C -0.381 175.440 176.000 -0.298 0.000 0.969 387 Q CA -0.443 54.931 55.803 -0.715 0.000 0.885 387 Q CB 0.970 29.270 28.738 -0.730 0.000 1.241 387 Q HN 0.425 nan 8.270 nan 0.000 0.461 388 S N 0.373 115.982 115.700 -0.151 0.000 2.542 388 S HA 0.416 4.891 4.470 0.008 0.000 0.293 388 S C -0.120 174.434 174.600 -0.077 0.000 1.089 388 S CA -0.244 57.893 58.200 -0.106 0.000 0.961 388 S CB 1.643 64.789 63.200 -0.091 0.000 1.062 388 S HN 0.767 nan 8.310 nan 0.000 0.483 389 S N 0.952 116.603 115.700 -0.082 0.000 2.578 389 S HA 0.135 4.609 4.470 0.008 0.000 0.231 389 S C 0.776 175.294 174.600 -0.138 0.000 0.994 389 S CA 0.387 58.540 58.200 -0.080 0.000 0.956 389 S CB -0.136 63.035 63.200 -0.047 0.000 0.870 389 S HN 0.872 nan 8.310 nan 0.000 0.494 390 T N -1.938 112.527 114.554 -0.147 0.000 3.252 390 T HA 0.619 4.973 4.350 0.008 0.000 0.286 390 T C 0.881 175.453 174.700 -0.213 0.000 1.013 390 T CA 0.097 62.089 62.100 -0.180 0.000 0.914 390 T CB 0.090 68.872 68.868 -0.144 0.000 1.131 390 T HN 1.261 nan 8.240 nan 0.000 0.529 391 G N 1.102 109.780 108.800 -0.203 0.000 2.631 391 G HA2 -0.029 3.936 3.960 0.008 0.000 0.504 391 G HA3 -0.029 3.936 3.960 0.008 0.000 0.504 391 G C -0.494 174.351 174.900 -0.092 0.000 1.306 391 G CA -0.661 44.344 45.100 -0.157 0.000 0.897 391 G HN 0.455 nan 8.290 nan 0.000 0.520 392 T N 0.278 114.805 114.554 -0.046 0.000 2.851 392 T HA 0.478 4.833 4.350 0.008 0.000 0.298 392 T C 0.365 175.035 174.700 -0.050 0.000 0.977 392 T CA 0.157 62.243 62.100 -0.023 0.000 1.126 392 T CB 1.214 70.089 68.868 0.011 0.000 0.916 392 T HN 1.115 nan 8.240 nan 0.000 0.529 393 V N 5.473 125.362 119.914 -0.042 0.000 2.376 393 V HA 0.324 4.449 4.120 0.008 0.000 0.287 393 V C 0.010 176.105 176.094 0.001 0.000 1.015 393 V CA -0.720 61.557 62.300 -0.038 0.000 0.834 393 V CB 1.397 33.186 31.823 -0.057 0.000 1.001 393 V HN 0.903 nan 8.190 nan 0.000 0.428 394 M N 4.621 124.240 119.600 0.032 0.000 2.435 394 M HA 0.383 4.868 4.480 0.008 0.000 0.344 394 M C 0.991 177.343 176.300 0.087 0.000 1.329 394 M CA 0.117 55.456 55.300 0.064 0.000 1.320 394 M CB 0.593 33.248 32.600 0.091 0.000 1.309 394 M HN 0.794 nan 8.290 nan 0.000 0.451 395 G N 1.071 109.912 108.800 0.069 0.000 2.516 395 G HA2 0.441 4.406 3.960 0.008 0.000 0.276 395 G HA3 0.441 4.406 3.960 0.008 0.000 0.276 395 G C 0.883 175.845 174.900 0.103 0.000 1.390 395 G CA -0.031 45.114 45.100 0.074 0.000 1.050 395 G HN 0.741 nan 8.290 nan 0.000 0.519 396 A N -1.142 121.744 122.820 0.108 0.000 1.972 396 A HA -0.027 4.297 4.320 0.008 0.000 0.219 396 A C 2.522 180.187 177.584 0.134 0.000 1.169 396 A CA 2.698 54.818 52.037 0.138 0.000 0.635 396 A CB -0.844 18.284 19.000 0.214 0.000 0.810 396 A HN 1.316 nan 8.150 nan 0.000 0.446 397 V N -2.640 117.345 119.914 0.118 0.000 2.759 397 V HA -0.112 4.013 4.120 0.008 0.000 0.256 397 V C 1.916 178.082 176.094 0.121 0.000 1.080 397 V CA 1.449 63.816 62.300 0.111 0.000 1.101 397 V CB -0.752 31.129 31.823 0.097 0.000 0.698 397 V HN 0.403 nan 8.190 nan 0.000 0.477 398 I N -0.283 120.375 120.570 0.146 0.000 2.585 398 I HA 0.074 4.249 4.170 0.008 0.000 0.254 398 I C 2.511 178.805 176.117 0.295 0.000 1.129 398 I CA 1.341 62.771 61.300 0.216 0.000 1.455 398 I CB -0.792 37.330 38.000 0.203 0.000 1.111 398 I HN 0.315 nan 8.210 nan 0.000 0.433 399 M N 0.170 119.904 119.600 0.224 0.000 2.460 399 M HA -0.132 4.352 4.480 0.008 0.000 0.263 399 M C 1.724 178.097 176.300 0.121 0.000 1.071 399 M CA 1.192 56.623 55.300 0.218 0.000 1.096 399 M CB -0.363 32.313 32.600 0.126 0.000 1.408 399 M HN 0.190 nan 8.290 nan 0.000 0.463 400 E N 0.012 120.247 120.200 0.058 0.000 2.338 400 E HA -0.080 4.275 4.350 0.008 0.000 0.197 400 E C 1.927 178.484 176.600 -0.072 0.000 1.007 400 E CA 0.700 57.093 56.400 -0.012 0.000 0.849 400 E CB -0.057 29.654 29.700 0.018 0.000 0.774 400 E HN 0.599 nan 8.360 nan 0.000 0.506 401 G N -0.118 108.557 108.800 -0.208 0.000 2.838 401 G HA2 0.086 4.051 3.960 0.008 0.000 0.210 401 G HA3 0.086 4.051 3.960 0.008 0.000 0.210 401 G C 0.130 174.427 174.900 -1.004 0.000 1.153 401 G CA -0.070 44.636 45.100 -0.658 0.000 0.778 401 G HN -0.011 nan 8.290 nan 0.000 0.539 402 F N -2.110 117.870 119.950 0.050 0.000 2.613 402 F HA 0.480 5.011 4.527 0.007 0.000 0.314 402 F C -0.957 174.891 175.800 0.080 0.000 1.075 402 F CA -1.848 56.194 58.000 0.070 0.000 0.945 402 F CB 1.402 40.487 39.000 0.142 0.000 1.310 402 F HN -0.103 nan 8.300 nan 0.000 0.467 403 Y N 2.308 122.675 120.300 0.112 0.000 2.350 403 Y HA 0.633 5.188 4.550 0.008 0.000 0.340 403 Y C -0.950 174.828 175.900 -0.203 0.000 1.006 403 Y CA -1.412 56.666 58.100 -0.035 0.000 1.166 403 Y CB 0.677 39.124 38.460 -0.021 0.000 1.168 403 Y HN 0.318 nan 8.280 nan 0.000 0.502 404 V N 7.469 127.085 119.914 -0.498 0.000 2.370 404 V HA 0.367 4.492 4.120 0.008 0.000 0.283 404 V C -0.582 174.939 176.094 -0.955 0.000 1.023 404 V CA -1.003 60.787 62.300 -0.851 0.000 0.857 404 V CB 1.350 32.719 31.823 -0.757 0.000 0.985 404 V HN 0.548 nan 8.190 nan 0.000 0.443 405 V N 5.657 124.940 119.914 -1.052 0.000 2.350 405 V HA 0.424 4.549 4.120 0.008 0.000 0.276 405 V C -0.466 175.135 176.094 -0.822 0.000 1.028 405 V CA -0.299 61.520 62.300 -0.801 0.000 0.860 405 V CB 1.032 32.497 31.823 -0.596 0.000 0.990 405 V HN 0.709 nan 8.190 nan 0.000 0.453 406 F N 2.974 122.404 119.950 -0.867 0.000 2.351 406 F HA 0.307 4.839 4.527 0.009 0.000 0.362 406 F C 0.722 176.157 175.800 -0.609 0.000 1.131 406 F CA -0.442 56.995 58.000 -0.938 0.000 1.187 406 F CB 0.660 38.551 39.000 -1.849 0.000 1.434 406 F HN 0.417 nan 8.300 nan 0.000 0.553 407 D N 3.424 123.715 120.400 -0.181 0.000 2.517 407 D HA 0.123 4.767 4.640 0.008 0.000 0.220 407 D C 1.308 177.635 176.300 0.044 0.000 1.158 407 D CA 0.016 53.981 54.000 -0.059 0.000 0.992 407 D CB 0.347 41.122 40.800 -0.041 0.000 1.058 407 D HN 0.472 nan 8.370 nan 0.000 0.516 408 R N 1.697 122.257 120.500 0.100 0.000 2.115 408 R HA -0.054 4.290 4.340 0.008 0.000 0.230 408 R C 2.007 178.422 176.300 0.192 0.000 1.111 408 R CA 1.245 57.492 56.100 0.246 0.000 0.976 408 R CB 0.075 30.557 30.300 0.304 0.000 0.870 408 R HN 0.336 nan 8.270 nan 0.000 0.445 409 A N 0.955 123.854 122.820 0.131 0.000 2.015 409 A HA -0.092 4.233 4.320 0.008 0.000 0.219 409 A C 1.668 179.283 177.584 0.052 0.000 1.163 409 A CA 1.050 53.144 52.037 0.095 0.000 0.646 409 A CB -0.043 19.004 19.000 0.077 0.000 0.806 409 A HN 0.192 nan 8.150 nan 0.000 0.448 410 R N -1.624 118.891 120.500 0.026 0.000 2.509 410 R HA 0.215 4.560 4.340 0.008 0.000 0.300 410 R C -0.075 176.233 176.300 0.013 0.000 0.985 410 R CA 0.077 56.169 56.100 -0.014 0.000 1.092 410 R CB 0.142 30.385 30.300 -0.095 0.000 1.237 410 R HN 0.420 nan 8.270 nan 0.000 0.546 411 K N 2.127 122.570 120.400 0.070 0.000 3.278 411 K HA -0.232 4.092 4.320 0.008 0.000 0.270 411 K C -1.094 175.569 176.600 0.106 0.000 0.955 411 K CA 0.837 57.188 56.287 0.106 0.000 0.723 411 K CB -0.658 31.884 32.500 0.069 0.000 1.382 411 K HN 0.444 nan 8.250 nan 0.000 0.461 412 R N -0.147 120.414 120.500 0.101 0.000 2.710 412 R HA 0.612 4.957 4.340 0.008 0.000 0.270 412 R C -0.909 175.455 176.300 0.106 0.000 1.021 412 R CA -1.153 55.021 56.100 0.123 0.000 0.889 412 R CB 1.143 31.491 30.300 0.079 0.000 1.243 412 R HN 0.071 nan 8.270 nan 0.000 0.464 413 I N 1.278 121.910 120.570 0.103 0.000 2.406 413 I HA 0.457 4.632 4.170 0.008 0.000 0.290 413 I C 0.104 176.114 176.117 -0.178 0.000 0.999 413 I CA -0.926 60.260 61.300 -0.190 0.000 1.124 413 I CB 2.268 40.075 38.000 -0.321 0.000 1.289 413 I HN 0.876 nan 8.210 nan 0.000 0.441 414 G N 5.258 113.714 108.800 -0.573 0.000 2.389 414 G HA2 0.714 4.679 3.960 0.008 0.000 0.328 414 G HA3 0.714 4.679 3.960 0.008 0.000 0.328 414 G C -1.315 173.052 174.900 -0.888 0.000 1.133 414 G CA -0.230 44.275 45.100 -0.991 0.000 0.891 414 G HN 0.332 nan 8.290 nan 0.000 0.485 415 F N 0.497 120.092 119.950 -0.591 0.000 2.529 415 F HA 0.722 5.254 4.527 0.008 0.000 0.320 415 F C 0.377 176.006 175.800 -0.285 0.000 1.118 415 F CA -0.551 57.217 58.000 -0.387 0.000 0.915 415 F CB 2.759 41.572 39.000 -0.311 0.000 1.161 415 F HN 0.709 nan 8.300 nan 0.000 0.445 416 A N 1.776 124.622 122.820 0.043 0.000 2.549 416 A HA 0.718 5.043 4.320 0.008 0.000 0.297 416 A C -1.356 176.438 177.584 0.349 0.000 1.061 416 A CA -0.840 51.271 52.037 0.122 0.000 0.690 416 A CB 1.113 20.002 19.000 -0.186 0.000 1.287 416 A HN 0.461 nan 8.150 nan 0.000 0.402 417 V N 1.829 121.937 119.914 0.324 0.000 2.557 417 V HA 0.166 4.291 4.120 0.008 0.000 0.301 417 V C 1.247 177.437 176.094 0.160 0.000 1.026 417 V CA 0.571 62.969 62.300 0.164 0.000 1.137 417 V CB 1.019 32.867 31.823 0.041 0.000 0.917 417 V HN 0.933 nan 8.190 nan 0.000 0.484 418 S N 4.122 119.849 115.700 0.045 0.000 2.549 418 S HA 0.374 4.849 4.470 0.008 0.000 0.279 418 S C 1.262 175.968 174.600 0.176 0.000 1.321 418 S CA -0.158 58.116 58.200 0.124 0.000 1.054 418 S CB 1.206 64.448 63.200 0.069 0.000 0.899 418 S HN 1.000 nan 8.310 nan 0.000 0.497 419 A N 3.241 126.121 122.820 0.100 0.000 2.209 419 A HA 0.003 4.328 4.320 0.008 0.000 0.212 419 A C 1.783 179.396 177.584 0.048 0.000 1.158 419 A CA 1.070 53.145 52.037 0.063 0.000 0.742 419 A CB -1.042 17.952 19.000 -0.011 0.000 0.790 419 A HN 1.208 nan 8.150 nan 0.000 0.472 420 c N -0.999 117.631 118.600 0.051 0.000 3.125 420 c HA 0.356 4.931 4.570 0.008 0.000 0.284 420 c C 0.807 174.903 174.090 0.010 0.000 1.386 420 c CA -0.310 56.023 56.329 0.007 0.000 1.763 420 c CB -1.849 40.651 42.510 -0.016 0.000 2.377 420 c HN 0.663 nan 8.230 nan 0.000 0.620 421 H N 0.785 119.832 119.070 -0.039 0.000 2.732 421 H HA 0.481 5.042 4.556 0.008 0.000 0.351 421 H C -0.715 174.611 175.328 -0.003 0.000 1.090 421 H CA 0.007 56.015 56.048 -0.067 0.000 1.431 421 H CB 0.869 30.539 29.762 -0.153 0.000 1.447 421 H HN 0.169 nan 8.280 nan 0.000 0.582 422 V N 6.539 126.368 119.914 -0.143 0.000 2.530 422 V HA 0.168 4.292 4.120 0.008 0.000 0.282 422 V C 0.659 176.589 176.094 -0.273 0.000 1.048 422 V CA 0.068 62.213 62.300 -0.258 0.000 0.997 422 V CB 0.227 31.925 31.823 -0.209 0.000 0.987 422 V HN 1.041 nan 8.190 nan 0.000 0.477 423 H N 2.516 121.340 119.070 -0.410 0.000 2.928 423 H HA 0.661 5.222 4.556 0.008 0.000 0.285 423 H C -1.446 173.689 175.328 -0.321 0.000 1.438 423 H CA -0.908 54.928 56.048 -0.353 0.000 1.176 423 H CB 1.753 31.355 29.762 -0.266 0.000 1.864 423 H HN 0.634 nan 8.280 nan 0.000 0.567 424 D N -1.525 118.788 120.400 -0.145 0.000 2.654 424 D HA 0.127 4.771 4.640 0.008 0.000 0.255 424 D C 0.852 177.133 176.300 -0.032 0.000 1.101 424 D CA -0.521 53.389 54.000 -0.150 0.000 1.116 424 D CB 1.012 41.781 40.800 -0.050 0.000 1.348 424 D HN 0.731 nan 8.370 nan 0.000 0.609 425 E N -0.914 119.152 120.200 -0.224 0.000 2.478 425 E HA -0.039 4.315 4.350 0.008 0.000 0.198 425 E C 0.523 176.861 176.600 -0.437 0.000 1.046 425 E CA 0.679 56.854 56.400 -0.374 0.000 0.870 425 E CB -0.449 28.888 29.700 -0.605 0.000 0.818 425 E HN 0.481 nan 8.360 nan 0.000 0.527 426 F N 0.597 120.584 119.950 0.061 0.000 2.694 426 F HA 0.378 4.909 4.527 0.008 0.000 0.292 426 F C 0.993 176.824 175.800 0.052 0.000 1.121 426 F CA -0.373 57.659 58.000 0.053 0.000 1.352 426 F CB 0.601 39.633 39.000 0.054 0.000 1.107 426 F HN -0.237 nan 8.300 nan 0.000 0.597 427 R N -0.597 120.026 120.500 0.206 0.000 2.698 427 R HA 0.537 4.881 4.340 0.008 0.000 0.275 427 R C -1.024 175.330 176.300 0.089 0.000 1.001 427 R CA -0.522 55.661 56.100 0.137 0.000 0.896 427 R CB 2.330 32.716 30.300 0.143 0.000 1.218 427 R HN -0.176 nan 8.270 nan 0.000 0.462 428 T N 0.216 114.798 114.554 0.047 0.000 2.906 428 T HA 0.645 5.000 4.350 0.008 0.000 0.295 428 T C -0.588 174.127 174.700 0.025 0.000 1.061 428 T CA -0.386 61.735 62.100 0.035 0.000 1.000 428 T CB 1.559 70.369 68.868 -0.096 0.000 1.103 428 T HN 0.675 nan 8.240 nan 0.000 0.486 429 A N 1.901 124.681 122.820 -0.066 0.000 2.429 429 A HA 0.737 5.062 4.320 0.008 0.000 0.242 429 A C 0.412 177.908 177.584 -0.147 0.000 1.088 429 A CA 0.190 52.061 52.037 -0.275 0.000 0.784 429 A CB -0.391 18.102 19.000 -0.845 0.000 1.038 429 A HN 1.517 nan 8.150 nan 0.000 0.501 430 A N -0.282 122.561 122.820 0.038 0.000 2.594 430 A HA 0.637 4.961 4.320 0.008 0.000 0.295 430 A C -1.323 176.373 177.584 0.185 0.000 1.071 430 A CA -0.380 51.714 52.037 0.095 0.000 0.685 430 A CB 1.450 20.477 19.000 0.045 0.000 1.285 430 A HN 1.447 nan 8.150 nan 0.000 0.405 431 V N 1.749 121.737 119.914 0.122 0.000 2.488 431 V HA 0.505 4.630 4.120 0.008 0.000 0.293 431 V C -0.610 175.444 176.094 -0.067 0.000 1.027 431 V CA -0.247 62.080 62.300 0.045 0.000 0.862 431 V CB 1.165 33.071 31.823 0.137 0.000 1.008 431 V HN 0.944 nan 8.190 nan 0.000 0.428 432 E N 2.361 122.432 120.200 -0.216 0.000 2.317 432 E HA 0.865 5.220 4.350 0.008 0.000 0.270 432 E C -0.029 176.161 176.600 -0.683 0.000 0.885 432 E CA -0.663 55.546 56.400 -0.318 0.000 0.760 432 E CB 2.916 32.571 29.700 -0.076 0.000 1.227 432 E HN 0.849 nan 8.360 nan 0.000 0.434 433 G N 1.568 109.777 108.800 -0.986 0.000 2.495 433 G HA2 0.500 4.464 3.960 0.008 0.000 0.294 433 G HA3 0.500 4.464 3.960 0.008 0.000 0.294 433 G C -2.951 171.557 174.900 -0.653 0.000 1.397 433 G CA -0.808 43.495 45.100 -1.328 0.000 0.790 433 G HN 0.371 nan 8.290 nan 0.000 0.486 434 P HA 0.753 nan 4.420 nan 0.000 0.287 434 P C -1.619 175.359 177.300 -0.537 0.000 1.279 434 P CA -0.609 62.287 63.100 -0.340 0.000 0.867 434 P CB 1.782 33.564 31.700 0.136 0.000 1.127 435 F N -0.756 119.210 119.950 0.027 0.000 2.540 435 F HA 0.263 4.795 4.527 0.008 0.000 0.317 435 F C 0.271 176.110 175.800 0.066 0.000 1.104 435 F CA -1.158 56.878 58.000 0.060 0.000 0.913 435 F CB 2.046 41.119 39.000 0.121 0.000 1.170 435 F HN -0.070 nan 8.300 nan 0.000 0.450 436 V N 2.653 122.702 119.914 0.224 0.000 2.446 436 V HA 0.243 4.368 4.120 0.008 0.000 0.276 436 V C -0.086 176.081 176.094 0.121 0.000 1.030 436 V CA 0.281 62.666 62.300 0.141 0.000 1.033 436 V CB 0.353 32.235 31.823 0.098 0.000 0.993 436 V HN 0.805 nan 8.190 nan 0.000 0.477 437 T N 6.886 121.501 114.554 0.101 0.000 2.879 437 T HA 0.604 4.959 4.350 0.008 0.000 0.290 437 T C -0.476 174.253 174.700 0.048 0.000 0.993 437 T CA -0.447 61.688 62.100 0.060 0.000 0.975 437 T CB 1.228 70.133 68.868 0.061 0.000 0.981 437 T HN 0.330 nan 8.240 nan 0.000 0.439 438 L N 2.522 123.761 121.223 0.027 0.000 2.331 438 L HA 0.486 4.831 4.340 0.008 0.000 0.275 438 L C 0.214 177.095 176.870 0.018 0.000 1.022 438 L CA -0.766 54.089 54.840 0.024 0.000 0.812 438 L CB 0.871 42.941 42.059 0.017 0.000 1.257 438 L HN 0.704 nan 8.230 nan 0.000 0.435 439 D N 1.684 122.097 120.400 0.021 0.000 2.945 439 D HA -0.215 4.429 4.640 0.008 0.000 0.225 439 D C 1.181 177.495 176.300 0.023 0.000 1.158 439 D CA 0.860 54.871 54.000 0.018 0.000 0.805 439 D CB -0.573 40.232 40.800 0.009 0.000 1.098 439 D HN 0.647 nan 8.370 nan 0.000 0.426 440 M N -0.286 119.333 119.600 0.032 0.000 2.435 440 M HA -0.157 4.327 4.480 0.008 0.000 0.262 440 M C 1.720 178.046 176.300 0.044 0.000 1.065 440 M CA 1.208 56.531 55.300 0.039 0.000 1.076 440 M CB -0.060 32.569 32.600 0.048 0.000 1.403 440 M HN -0.049 nan 8.290 nan 0.000 0.454 441 E N 0.449 120.672 120.200 0.038 0.000 2.418 441 E HA -0.097 4.258 4.350 0.008 0.000 0.197 441 E C 0.942 177.563 176.600 0.034 0.000 1.026 441 E CA 0.805 57.227 56.400 0.038 0.000 0.862 441 E CB -0.176 29.542 29.700 0.030 0.000 0.799 441 E HN 0.549 nan 8.360 nan 0.000 0.518 442 D N -0.482 119.935 120.400 0.028 0.000 2.349 442 D HA -0.012 4.633 4.640 0.008 0.000 0.215 442 D C 1.215 177.537 176.300 0.036 0.000 1.016 442 D CA 0.140 54.154 54.000 0.023 0.000 0.870 442 D CB 0.062 40.868 40.800 0.010 0.000 0.917 442 D HN 0.151 nan 8.370 nan 0.000 0.524 443 c N 0.941 119.570 118.600 0.049 0.000 2.539 443 c HA 0.209 4.784 4.570 0.008 0.000 0.268 443 c C 1.610 175.764 174.090 0.107 0.000 1.395 443 c CA -0.451 55.918 56.329 0.066 0.000 1.757 443 c CB -0.873 41.682 42.510 0.075 0.000 1.851 443 c HN 0.188 nan 8.230 nan 0.000 0.545 444 G N -0.779 108.083 108.800 0.103 0.000 2.390 444 G HA2 0.404 4.368 3.960 0.008 0.000 0.270 444 G HA3 0.404 4.368 3.960 0.008 0.000 0.270 444 G C -0.992 174.008 174.900 0.167 0.000 1.211 444 G CA 0.018 45.200 45.100 0.136 0.000 0.842 444 G HN 0.393 nan 8.290 nan 0.000 0.519 445 Y N 2.584 122.943 120.300 0.099 0.000 2.304 445 Y HA 0.366 4.920 4.550 0.007 0.000 0.328 445 Y C -0.108 175.848 175.900 0.094 0.000 1.123 445 Y CA -0.931 57.238 58.100 0.114 0.000 1.218 445 Y CB 0.985 39.550 38.460 0.175 0.000 1.207 445 Y HN 0.394 nan 8.280 nan 0.000 0.495 446 N N 7.425 125.684 118.700 -0.734 0.000 2.399 446 N HA 0.326 5.071 4.740 0.008 0.000 0.280 446 N C -0.349 174.655 175.510 -0.843 0.000 1.008 446 N CA -0.410 52.305 53.050 -0.558 0.000 0.894 446 N CB 1.806 40.127 38.487 -0.277 0.000 1.273 446 N HN 0.680 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.271 120.570 -0.499 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 447 I CB 0.000 38.004 38.000 0.007 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494