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 3lpk_1_B 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 LDMEDcGYN 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 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.846 174.900 -0.091 0.000 0.946 58 G CA 0.000 44.972 45.100 -0.214 0.000 0.502 59 S N -0.262 115.314 115.700 -0.207 0.000 2.540 59 S HA 0.763 5.233 4.470 -0.000 0.000 0.275 59 S C -1.456 172.953 174.600 -0.319 0.000 1.123 59 S CA -0.709 57.447 58.200 -0.073 0.000 0.907 59 S CB 1.762 64.914 63.200 -0.080 0.000 1.081 59 S HN 0.310 nan 8.310 nan 0.000 0.476 60 F N 1.916 121.890 119.950 0.040 0.000 2.584 60 F HA 0.365 4.892 4.527 -0.000 0.000 0.328 60 F C 1.147 176.975 175.800 0.048 0.000 1.407 60 F CA -1.075 56.956 58.000 0.053 0.000 1.145 60 F CB 0.539 39.589 39.000 0.082 0.000 1.440 60 F HN 0.471 nan 8.300 nan 0.000 0.580 61 V N 0.765 120.751 119.914 0.119 0.000 2.370 61 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 61 V C 2.500 178.659 176.094 0.107 0.000 1.068 61 V CA 2.390 64.743 62.300 0.088 0.000 1.061 61 V CB -0.303 31.543 31.823 0.038 0.000 0.656 61 V HN 0.617 nan 8.190 nan 0.000 0.455 62 E N -0.124 120.153 120.200 0.128 0.000 2.268 62 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 62 E C 1.825 178.529 176.600 0.174 0.000 0.995 62 E CA 1.403 57.889 56.400 0.144 0.000 0.836 62 E CB -0.319 29.460 29.700 0.132 0.000 0.763 62 E HN 0.610 nan 8.360 nan 0.000 0.491 63 M N 0.584 120.294 119.600 0.183 0.000 2.421 63 M HA 0.148 4.628 4.480 -0.000 0.000 0.258 63 M C 0.284 176.650 176.300 0.110 0.000 1.122 63 M CA -0.133 55.263 55.300 0.160 0.000 1.078 63 M CB 1.287 33.986 32.600 0.165 0.000 1.380 63 M HN -0.209 nan 8.290 nan 0.000 0.499 64 V N 2.886 122.863 119.914 0.106 0.000 2.673 64 V HA -0.084 4.036 4.120 -0.000 0.000 0.303 64 V C 0.146 176.250 176.094 0.016 0.000 1.046 64 V CA 0.681 63.018 62.300 0.061 0.000 1.126 64 V CB 0.238 32.095 31.823 0.057 0.000 0.934 64 V HN 0.545 nan 8.190 nan 0.000 0.487 65 D N 2.848 123.246 120.400 -0.003 0.000 2.870 65 D HA -0.164 4.476 4.640 -0.000 0.000 0.228 65 D C 0.830 177.090 176.300 -0.067 0.000 1.147 65 D CA 1.215 55.195 54.000 -0.034 0.000 0.757 65 D CB -1.097 39.680 40.800 -0.039 0.000 1.091 65 D HN 0.925 nan 8.370 nan 0.000 0.429 66 N N -0.008 118.666 118.700 -0.043 0.000 2.336 66 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 66 N C 0.392 175.870 175.510 -0.053 0.000 1.113 66 N CA 0.132 53.147 53.050 -0.059 0.000 0.858 66 N CB 0.219 38.732 38.487 0.043 0.000 0.970 66 N HN 0.346 nan 8.380 nan 0.000 0.471 67 L N 0.018 121.203 121.223 -0.064 0.000 2.334 67 L HA 0.569 4.909 4.340 -0.000 0.000 0.272 67 L C 0.346 177.124 176.870 -0.154 0.000 1.020 67 L CA -0.867 53.914 54.840 -0.099 0.000 0.812 67 L CB 1.664 43.703 42.059 -0.033 0.000 1.264 67 L HN -0.059 nan 8.230 nan 0.000 0.439 68 R N 0.066 120.339 120.500 -0.378 0.000 2.799 68 R HA 0.808 5.148 4.340 -0.000 0.000 0.270 68 R C -0.575 175.390 176.300 -0.558 0.000 1.010 68 R CA -0.452 55.388 56.100 -0.432 0.000 0.916 68 R CB 2.361 32.361 30.300 -0.499 0.000 1.228 68 R HN 0.864 nan 8.270 nan 0.000 0.469 69 G N 0.925 109.541 108.800 -0.308 0.000 2.362 69 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.517 69 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.517 69 G C -1.782 172.786 174.900 -0.555 0.000 1.256 69 G CA -0.476 44.442 45.100 -0.303 0.000 1.027 69 G HN 0.695 nan 8.290 nan 0.000 0.491 70 K N -2.240 117.709 120.400 -0.753 0.000 2.597 70 K HA 0.685 5.005 4.320 -0.000 0.000 0.282 70 K C 1.295 177.597 176.600 -0.496 0.000 0.975 70 K CA 0.110 56.018 56.287 -0.631 0.000 0.867 70 K CB 1.247 33.612 32.500 -0.225 0.000 1.465 70 K HN 1.431 nan 8.250 nan 0.000 0.417 71 S N 0.438 116.055 115.700 -0.138 0.000 2.389 71 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 71 S C 1.856 176.467 174.600 0.018 0.000 1.052 71 S CA 1.672 59.909 58.200 0.062 0.000 1.053 71 S CB -1.087 62.191 63.200 0.131 0.000 0.886 71 S HN 0.852 nan 8.310 nan 0.000 0.456 72 G N 0.277 109.073 108.800 -0.007 0.000 2.484 72 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 72 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 72 G C 1.395 176.304 174.900 0.016 0.000 1.130 72 G CA 0.465 45.570 45.100 0.009 0.000 0.784 72 G HN 0.663 nan 8.290 nan 0.000 0.543 73 Q N -0.875 118.929 119.800 0.007 0.000 2.214 73 Q HA 0.375 4.715 4.340 -0.000 0.000 0.229 73 Q C 0.780 176.919 176.000 0.232 0.000 0.835 73 Q CA 0.171 56.029 55.803 0.090 0.000 0.953 73 Q CB 1.683 30.449 28.738 0.048 0.000 1.131 73 Q HN 0.428 nan 8.270 nan 0.000 0.501 74 G N 0.800 109.630 108.800 0.051 0.000 2.690 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 74 G C -1.347 173.488 174.900 -0.109 0.000 1.277 74 G CA -0.950 44.163 45.100 0.022 0.000 0.799 74 G HN 0.134 nan 8.290 nan 0.000 0.613 75 Y N 0.321 120.627 120.300 0.010 0.000 2.342 75 Y HA 0.664 5.214 4.550 -0.000 0.000 0.334 75 Y C 0.720 176.591 175.900 -0.049 0.000 1.067 75 Y CA -0.139 57.935 58.100 -0.043 0.000 1.128 75 Y CB 1.715 40.130 38.460 -0.075 0.000 1.200 75 Y HN 0.795 nan 8.280 nan 0.000 0.464 76 Y N 0.425 120.762 120.300 0.061 0.000 2.536 76 Y HA 0.826 5.376 4.550 -0.000 0.000 0.347 76 Y C -1.658 174.262 175.900 0.034 0.000 1.000 76 Y CA -1.699 56.397 58.100 -0.008 0.000 1.051 76 Y CB 0.945 39.425 38.460 0.033 0.000 1.259 76 Y HN 0.416 nan 8.280 nan 0.000 0.468 77 V N 1.790 121.806 119.914 0.168 0.000 2.864 77 V HA 0.419 4.539 4.120 -0.000 0.000 0.314 77 V C -0.770 175.434 176.094 0.182 0.000 1.073 77 V CA -0.860 61.504 62.300 0.107 0.000 0.956 77 V CB 1.826 33.656 31.823 0.011 0.000 1.023 77 V HN 0.993 nan 8.190 nan 0.000 0.435 78 E N 4.917 125.225 120.200 0.181 0.000 2.313 78 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 78 E C -0.867 175.779 176.600 0.077 0.000 1.031 78 E CA -0.313 56.188 56.400 0.168 0.000 0.857 78 E CB 1.017 30.843 29.700 0.211 0.000 1.040 78 E HN 0.688 nan 8.360 nan 0.000 0.408 79 M N 1.796 121.425 119.600 0.049 0.000 2.664 79 M HA 0.347 4.827 4.480 -0.000 0.000 0.279 79 M C -0.833 175.479 176.300 0.019 0.000 1.275 79 M CA -0.952 54.348 55.300 -0.001 0.000 0.829 79 M CB 2.540 35.105 32.600 -0.057 0.000 1.727 79 M HN 0.585 nan 8.290 nan 0.000 0.459 80 T N -0.418 114.144 114.554 0.014 0.000 2.876 80 T HA 0.825 5.175 4.350 -0.000 0.000 0.289 80 T C -0.803 173.913 174.700 0.026 0.000 1.014 80 T CA -0.798 61.314 62.100 0.021 0.000 0.986 80 T CB 1.591 70.471 68.868 0.021 0.000 1.021 80 T HN 0.710 nan 8.240 nan 0.000 0.458 81 V N -0.926 118.991 119.914 0.004 0.000 2.789 81 V HA 0.996 5.116 4.120 -0.000 0.000 0.311 81 V C 0.489 176.616 176.094 0.056 0.000 1.073 81 V CA 0.126 62.408 62.300 -0.031 0.000 0.921 81 V CB 0.630 32.273 31.823 -0.300 0.000 1.009 81 V HN 2.054 nan 8.190 nan 0.000 0.426 82 G N 3.035 111.905 108.800 0.116 0.000 2.757 82 G HA2 0.141 4.101 3.960 -0.000 0.000 0.638 82 G HA3 0.141 4.101 3.960 -0.000 0.000 0.638 82 G C -0.399 174.573 174.900 0.121 0.000 1.344 82 G CA -0.292 44.917 45.100 0.183 0.000 0.855 82 G HN 1.838 nan 8.290 nan 0.000 0.537 83 S N 2.314 118.083 115.700 0.115 0.000 2.733 83 S HA 0.694 5.164 4.470 -0.000 0.000 0.294 83 S C -2.218 172.421 174.600 0.065 0.000 1.149 83 S CA -0.508 57.739 58.200 0.078 0.000 1.034 83 S CB 2.809 66.052 63.200 0.072 0.000 1.015 83 S HN 0.811 nan 8.310 nan 0.000 0.486 84 P HA 0.292 nan 4.420 nan 0.000 0.272 84 P C -2.921 174.409 177.300 0.050 0.000 1.240 84 P CA -1.647 61.478 63.100 0.042 0.000 0.791 84 P CB -0.792 30.925 31.700 0.028 0.000 0.978 85 P HA 0.074 nan 4.420 nan 0.000 0.261 85 P C -0.485 176.839 177.300 0.039 0.000 1.183 85 P CA 0.772 63.898 63.100 0.043 0.000 0.761 85 P CB 0.052 31.769 31.700 0.030 0.000 0.785 86 Q N 1.860 121.690 119.800 0.049 0.000 2.368 86 Q HA 0.257 4.597 4.340 -0.000 0.000 0.263 86 Q C -0.310 175.705 176.000 0.025 0.000 1.009 86 Q CA -0.415 55.413 55.803 0.042 0.000 0.818 86 Q CB 0.960 29.750 28.738 0.088 0.000 1.239 86 Q HN 0.362 nan 8.270 nan 0.000 0.464 87 T N 3.837 118.402 114.554 0.018 0.000 2.851 87 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 87 T C -0.113 174.595 174.700 0.013 0.000 0.977 87 T CA 0.044 62.158 62.100 0.023 0.000 1.126 87 T CB 0.263 69.151 68.868 0.034 0.000 0.916 87 T HN 0.349 nan 8.240 nan 0.000 0.529 88 L N 3.212 124.450 121.223 0.024 0.000 2.434 88 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 88 L C -0.194 176.710 176.870 0.057 0.000 0.983 88 L CA -1.004 53.846 54.840 0.017 0.000 0.820 88 L CB 2.343 44.408 42.059 0.011 0.000 1.361 88 L HN 0.563 nan 8.230 nan 0.000 0.410 89 N N 2.490 121.217 118.700 0.045 0.000 2.434 89 N HA 0.522 5.261 4.740 -0.000 0.000 0.272 89 N C -1.142 174.442 175.510 0.124 0.000 1.040 89 N CA -0.553 52.549 53.050 0.087 0.000 0.956 89 N CB 1.303 39.707 38.487 -0.139 0.000 1.108 89 N HN 0.251 nan 8.380 nan 0.000 0.481 90 I N 3.026 123.692 120.570 0.159 0.000 2.406 90 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 90 I C -0.131 175.976 176.117 -0.015 0.000 0.999 90 I CA -0.874 60.478 61.300 0.087 0.000 1.124 90 I CB 1.317 39.357 38.000 0.066 0.000 1.289 90 I HN 0.422 nan 8.210 nan 0.000 0.441 91 L N 7.758 128.803 121.223 -0.296 0.000 2.513 91 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 91 L C -0.160 176.531 176.870 -0.298 0.000 1.187 91 L CA 0.424 54.929 54.840 -0.558 0.000 0.895 91 L CB 0.599 41.850 42.059 -1.346 0.000 1.147 91 L HN 0.339 nan 8.230 nan 0.000 0.483 92 V N 5.319 125.118 119.914 -0.192 0.000 2.389 92 V HA 0.208 4.327 4.120 -0.000 0.000 0.264 92 V C -0.233 175.769 176.094 -0.154 0.000 1.049 92 V CA -0.256 61.942 62.300 -0.170 0.000 0.932 92 V CB 0.772 32.515 31.823 -0.134 0.000 1.011 92 V HN 0.787 nan 8.190 nan 0.000 0.475 93 D N 3.381 123.693 120.400 -0.146 0.000 2.454 93 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 93 D C 1.121 177.399 176.300 -0.037 0.000 1.129 93 D CA -0.235 53.721 54.000 -0.073 0.000 0.877 93 D CB 1.711 42.488 40.800 -0.038 0.000 1.082 93 D HN 0.577 nan 8.370 nan 0.000 0.537 94 T N -0.141 114.397 114.554 -0.028 0.000 3.160 94 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 94 T C 1.461 176.298 174.700 0.229 0.000 1.147 94 T CA 0.265 62.401 62.100 0.059 0.000 1.064 94 T CB 0.189 68.989 68.868 -0.114 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.810 109.714 108.800 0.173 0.000 3.337 95 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 95 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 95 G C 0.247 175.284 174.900 0.228 0.000 1.131 95 G CA 0.093 45.330 45.100 0.229 0.000 0.773 95 G HN 0.769 nan 8.290 nan 0.000 0.544 96 S N -1.956 113.841 115.700 0.162 0.000 2.656 96 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 96 S C -0.126 174.524 174.600 0.082 0.000 1.168 96 S CA -0.328 57.956 58.200 0.140 0.000 0.817 96 S CB 1.759 65.150 63.200 0.317 0.000 1.146 96 S HN -0.061 nan 8.310 nan 0.000 0.475 97 S N 0.286 116.027 115.700 0.069 0.000 2.846 97 S HA 0.395 4.865 4.470 -0.000 0.000 0.249 97 S C -0.599 174.084 174.600 0.138 0.000 1.028 97 S CA -0.466 57.777 58.200 0.071 0.000 1.043 97 S CB -0.425 62.788 63.200 0.021 0.000 0.990 97 S HN 0.668 nan 8.310 nan 0.000 0.564 98 N N 1.239 120.062 118.700 0.205 0.000 2.405 98 N HA 0.477 5.216 4.740 -0.000 0.000 0.299 98 N C -1.349 174.369 175.510 0.345 0.000 1.075 98 N CA -0.460 52.757 53.050 0.279 0.000 0.884 98 N CB 1.144 39.840 38.487 0.350 0.000 1.194 98 N HN 0.296 nan 8.380 nan 0.000 0.491 99 F N 1.963 121.987 119.950 0.123 0.000 2.385 99 F HA 0.693 5.220 4.527 -0.000 0.000 0.360 99 F C -0.515 175.278 175.800 -0.011 0.000 1.122 99 F CA -0.657 57.366 58.000 0.039 0.000 1.090 99 F CB 0.376 39.398 39.000 0.036 0.000 1.150 99 F HN 0.465 nan 8.300 nan 0.000 0.472 100 A N 5.819 128.510 122.820 -0.216 0.000 2.515 100 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 100 A C -1.489 175.815 177.584 -0.467 0.000 1.059 100 A CA -0.550 51.166 52.037 -0.535 0.000 0.698 100 A CB 1.763 20.228 19.000 -0.891 0.000 1.289 100 A HN 0.959 nan 8.150 nan 0.000 0.404 101 V N -0.566 119.082 119.914 -0.443 0.000 2.925 101 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 101 V C 0.383 176.455 176.094 -0.038 0.000 1.104 101 V CA -0.243 61.949 62.300 -0.181 0.000 0.954 101 V CB 1.271 32.943 31.823 -0.251 0.000 1.022 101 V HN 1.751 nan 8.190 nan 0.000 0.427 102 G N 1.645 110.527 108.800 0.136 0.000 2.305 102 G HA2 0.516 4.476 3.960 -0.000 0.000 0.243 102 G HA3 0.516 4.476 3.960 -0.000 0.000 0.243 102 G C 0.510 175.448 174.900 0.062 0.000 1.288 102 G CA 0.164 45.320 45.100 0.093 0.000 0.901 102 G HN 1.983 nan 8.290 nan 0.000 0.516 103 A N 1.263 124.066 122.820 -0.028 0.000 2.624 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.287 103 A C 0.631 178.027 177.584 -0.314 0.000 1.087 103 A CA 0.734 52.761 52.037 -0.017 0.000 0.964 103 A CB 0.094 19.086 19.000 -0.015 0.000 1.231 103 A HN 1.944 nan 8.150 nan 0.000 0.551 104 A N -0.152 122.236 122.820 -0.720 0.000 2.612 104 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 104 A C -3.326 173.588 177.584 -1.115 0.000 1.075 104 A CA -1.319 50.129 52.037 -0.983 0.000 0.680 104 A CB 0.429 19.198 19.000 -0.386 0.000 1.279 104 A HN 0.008 nan 8.150 nan 0.000 0.411 105 P HA 0.217 nan 4.420 nan 0.000 0.265 105 P C -0.818 176.383 177.300 -0.166 0.000 1.187 105 P CA 0.751 63.653 63.100 -0.330 0.000 0.766 105 P CB 0.159 31.799 31.700 -0.102 0.000 0.820 106 H N 4.079 123.032 119.070 -0.194 0.000 3.029 106 H HA 0.169 4.725 4.556 0.000 0.000 0.358 106 H C -2.065 173.180 175.328 -0.139 0.000 1.129 106 H CA -1.873 54.058 56.048 -0.196 0.000 1.230 106 H CB 2.193 31.780 29.762 -0.291 0.000 1.827 106 H HN 0.202 nan 8.280 nan 0.000 0.530 107 P HA -0.143 nan 4.420 nan 0.000 0.217 107 P C 1.131 178.623 177.300 0.321 0.000 1.148 107 P CA 1.348 64.402 63.100 -0.076 0.000 0.834 107 P CB -0.010 31.531 31.700 -0.265 0.000 0.783 108 F N -1.185 118.941 119.950 0.293 0.000 2.765 108 F HA 0.195 4.721 4.527 -0.000 0.000 0.302 108 F C 1.235 176.997 175.800 -0.064 0.000 1.111 108 F CA -0.586 57.472 58.000 0.096 0.000 1.359 108 F CB 0.214 39.259 39.000 0.076 0.000 1.097 108 F HN -0.217 nan 8.300 nan 0.000 0.577 109 L N 1.084 122.365 121.223 0.097 0.000 2.329 109 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 109 L C 1.015 177.902 176.870 0.029 0.000 1.014 109 L CA -0.623 54.162 54.840 -0.091 0.000 0.814 109 L CB 1.246 43.148 42.059 -0.263 0.000 1.257 109 L HN 0.159 nan 8.230 nan 0.000 0.424 110 H N 2.607 121.663 119.070 -0.024 0.000 2.594 110 H HA 0.311 4.867 4.556 -0.000 0.000 0.279 110 H C -0.230 175.081 175.328 -0.028 0.000 1.042 110 H CA -0.548 55.493 56.048 -0.011 0.000 1.177 110 H CB 0.680 30.427 29.762 -0.026 0.000 1.524 110 H HN 0.699 nan 8.280 nan 0.000 0.537 111 R N -0.209 120.120 120.500 -0.285 0.000 2.687 111 R HA 0.397 4.737 4.340 -0.000 0.000 0.265 111 R C -2.157 174.067 176.300 -0.126 0.000 1.048 111 R CA -0.940 55.001 56.100 -0.265 0.000 0.884 111 R CB 1.160 31.276 30.300 -0.307 0.000 1.258 111 R HN 0.099 nan 8.270 nan 0.000 0.469 112 Y N -1.368 118.859 120.300 -0.121 0.000 2.689 112 Y HA 0.490 5.040 4.550 -0.000 0.000 0.333 112 Y C -1.681 174.224 175.900 0.009 0.000 1.208 112 Y CA -1.726 56.325 58.100 -0.082 0.000 1.055 112 Y CB 0.556 38.952 38.460 -0.106 0.000 1.304 112 Y HN 0.595 nan 8.280 nan 0.000 0.455 113 Y N 2.902 123.271 120.300 0.116 0.000 2.496 113 Y HA 0.302 4.852 4.550 -0.000 0.000 0.334 113 Y C -0.437 175.501 175.900 0.063 0.000 1.080 113 Y CA -0.529 57.582 58.100 0.017 0.000 1.355 113 Y CB 0.708 39.144 38.460 -0.040 0.000 1.193 113 Y HN 0.674 nan 8.280 nan 0.000 0.523 114 Q N 7.432 127.143 119.800 -0.148 0.000 2.509 114 Q HA 0.254 4.594 4.340 -0.000 0.000 0.236 114 Q C 0.956 176.650 176.000 -0.510 0.000 1.073 114 Q CA -0.437 55.207 55.803 -0.266 0.000 0.867 114 Q CB 0.937 29.578 28.738 -0.163 0.000 1.181 114 Q HN 0.823 nan 8.270 nan 0.000 0.526 115 R N 1.132 121.113 120.500 -0.864 0.000 2.117 115 R HA -0.211 4.128 4.340 -0.000 0.000 0.243 115 R C 2.114 178.108 176.300 -0.510 0.000 1.143 115 R CA 1.582 57.079 56.100 -1.004 0.000 0.968 115 R CB 0.024 29.475 30.300 -1.416 0.000 0.863 115 R HN 0.578 nan 8.270 nan 0.000 0.444 116 Q N 1.196 120.799 119.800 -0.327 0.000 2.437 116 Q HA -0.132 4.208 4.340 -0.000 0.000 0.210 116 Q C 1.373 177.322 176.000 -0.085 0.000 0.972 116 Q CA 1.431 57.145 55.803 -0.148 0.000 0.903 116 Q CB -0.009 28.668 28.738 -0.103 0.000 0.967 116 Q HN 0.455 nan 8.270 nan 0.000 0.486 117 L N 0.657 121.818 121.223 -0.104 0.000 2.640 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 117 L C 0.756 177.624 176.870 -0.004 0.000 1.123 117 L CA -0.194 54.618 54.840 -0.047 0.000 0.900 117 L CB 0.485 42.511 42.059 -0.055 0.000 1.146 117 L HN -0.010 nan 8.230 nan 0.000 0.484 118 S N -0.436 115.270 115.700 0.009 0.000 2.438 118 S HA 0.191 4.661 4.470 -0.000 0.000 0.316 118 S C 1.202 175.875 174.600 0.123 0.000 1.084 118 S CA -0.436 57.820 58.200 0.094 0.000 1.107 118 S CB 1.321 64.628 63.200 0.179 0.000 0.981 118 S HN 0.309 nan 8.310 nan 0.000 0.466 119 S N 3.030 118.789 115.700 0.098 0.000 2.453 119 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 119 S C 1.463 176.124 174.600 0.103 0.000 1.005 119 S CA 1.174 59.427 58.200 0.088 0.000 0.949 119 S CB -0.767 62.469 63.200 0.060 0.000 0.774 119 S HN 0.852 nan 8.310 nan 0.000 0.510 120 T N -2.110 112.519 114.554 0.125 0.000 3.086 120 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 120 T C 0.248 175.039 174.700 0.151 0.000 1.074 120 T CA -0.593 61.575 62.100 0.114 0.000 0.988 120 T CB -0.746 68.183 68.868 0.102 0.000 0.988 120 T HN 0.437 nan 8.240 nan 0.000 0.530 121 Y N 3.188 123.537 120.300 0.082 0.000 2.511 121 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 121 Y C 0.084 176.024 175.900 0.066 0.000 1.177 121 Y CA -1.145 57.014 58.100 0.097 0.000 1.422 121 Y CB 0.388 38.891 38.460 0.071 0.000 1.271 121 Y HN 0.050 nan 8.280 nan 0.000 0.550 122 R N 4.901 124.976 120.500 -0.708 0.000 2.476 122 R HA 0.175 4.514 4.340 -0.000 0.000 0.305 122 R C -1.539 174.249 176.300 -0.854 0.000 0.965 122 R CA -1.013 54.704 56.100 -0.640 0.000 0.867 122 R CB 1.152 31.307 30.300 -0.241 0.000 1.176 122 R HN 0.660 nan 8.270 nan 0.000 0.447 123 D N 3.360 123.316 120.400 -0.739 0.000 2.295 123 D HA 0.078 4.718 4.640 -0.000 0.000 0.248 123 D C 0.610 176.842 176.300 -0.114 0.000 1.154 123 D CA -0.204 53.603 54.000 -0.321 0.000 0.857 123 D CB 1.123 41.878 40.800 -0.076 0.000 1.117 123 D HN 0.475 nan 8.370 nan 0.000 0.468 124 L N 3.572 124.779 121.223 -0.027 0.000 2.591 124 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 124 L C 0.786 177.670 176.870 0.023 0.000 1.133 124 L CA -0.125 54.716 54.840 0.002 0.000 0.880 124 L CB -0.257 41.820 42.059 0.030 0.000 1.033 124 L HN 0.503 nan 8.230 nan 0.000 0.450 125 R N 0.903 121.425 120.500 0.036 0.000 3.251 125 R HA -0.202 4.138 4.340 -0.000 0.000 0.249 125 R C -0.095 176.232 176.300 0.045 0.000 0.949 125 R CA 0.649 56.774 56.100 0.041 0.000 0.645 125 R CB -1.574 28.741 30.300 0.025 0.000 1.065 125 R HN 0.274 nan 8.270 nan 0.000 0.452 126 K N -0.106 120.330 120.400 0.060 0.000 2.561 126 K HA 0.440 4.760 4.320 -0.000 0.000 0.254 126 K C -0.446 176.203 176.600 0.081 0.000 0.942 126 K CA -0.148 56.176 56.287 0.061 0.000 0.818 126 K CB 1.856 34.389 32.500 0.055 0.000 1.306 126 K HN 0.168 nan 8.250 nan 0.000 0.435 127 G N 1.272 110.119 108.800 0.078 0.000 2.437 127 G HA2 0.631 4.591 3.960 -0.000 0.000 0.319 127 G HA3 0.631 4.591 3.960 -0.000 0.000 0.319 127 G C -1.393 173.573 174.900 0.109 0.000 1.158 127 G CA -0.561 44.600 45.100 0.100 0.000 0.899 127 G HN 0.379 nan 8.290 nan 0.000 0.502 128 V N 0.868 120.870 119.914 0.147 0.000 2.851 128 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 128 V C -1.972 174.189 176.094 0.113 0.000 1.129 128 V CA -1.007 61.364 62.300 0.118 0.000 0.932 128 V CB 1.872 33.766 31.823 0.119 0.000 1.024 128 V HN 0.797 nan 8.190 nan 0.000 0.426 129 Y N 6.244 126.475 120.300 -0.114 0.000 2.331 129 Y HA 0.755 5.305 4.550 -0.000 0.000 0.338 129 Y C -0.882 174.768 175.900 -0.416 0.000 0.976 129 Y CA -0.904 57.068 58.100 -0.212 0.000 1.137 129 Y CB 1.761 40.142 38.460 -0.133 0.000 1.172 129 Y HN 0.411 nan 8.280 nan 0.000 0.478 130 V N 9.805 128.954 119.914 -1.275 0.000 2.325 130 V HA 0.422 4.542 4.120 -0.000 0.000 0.280 130 V C -2.491 172.769 176.094 -1.391 0.000 1.016 130 V CA -1.540 59.884 62.300 -1.460 0.000 0.818 130 V CB 1.368 32.100 31.823 -1.819 0.000 1.019 130 V HN 0.694 nan 8.190 nan 0.000 0.434 131 P HA 0.551 nan 4.420 nan 0.000 0.296 131 P C -1.574 175.451 177.300 -0.457 0.000 1.301 131 P CA -0.493 62.233 63.100 -0.625 0.000 0.862 131 P CB 1.697 33.113 31.700 -0.473 0.000 1.046 132 Y N -0.611 119.589 120.300 -0.167 0.000 2.675 132 Y HA 0.302 4.852 4.550 -0.000 0.000 0.328 132 Y C 2.280 178.172 175.900 -0.012 0.000 1.092 132 Y CA -0.590 57.479 58.100 -0.053 0.000 1.190 132 Y CB 0.628 39.114 38.460 0.043 0.000 1.350 132 Y HN 0.171 nan 8.280 nan 0.000 0.525 133 T N -0.424 114.245 114.554 0.193 0.000 2.708 133 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 133 T C 1.711 176.477 174.700 0.110 0.000 1.037 133 T CA 2.017 64.180 62.100 0.105 0.000 1.146 133 T CB -0.178 68.731 68.868 0.069 0.000 0.865 133 T HN 0.557 nan 8.240 nan 0.000 0.435 134 Q N 1.206 121.083 119.800 0.129 0.000 2.016 134 Q HA 0.151 4.490 4.340 -0.000 0.000 0.200 134 Q C 0.990 177.069 176.000 0.131 0.000 0.978 134 Q CA 1.631 57.495 55.803 0.102 0.000 0.833 134 Q CB -0.477 28.300 28.738 0.066 0.000 0.895 134 Q HN 0.527 nan 8.270 nan 0.000 0.427 135 G N -1.219 107.697 108.800 0.193 0.000 2.731 135 G HA2 0.576 4.536 3.960 -0.000 0.000 0.309 135 G HA3 0.576 4.536 3.960 -0.000 0.000 0.309 135 G C -1.657 173.408 174.900 0.275 0.000 1.273 135 G CA -0.341 44.892 45.100 0.223 0.000 0.798 135 G HN 0.275 nan 8.290 nan 0.000 0.509 136 K N -1.345 119.193 120.400 0.229 0.000 2.578 136 K HA 0.640 4.960 4.320 -0.000 0.000 0.287 136 K C -1.498 175.125 176.600 0.040 0.000 1.010 136 K CA -1.074 55.248 56.287 0.058 0.000 0.889 136 K CB 2.183 34.681 32.500 -0.003 0.000 1.514 136 K HN 0.968 nan 8.250 nan 0.000 0.424 137 W N 0.174 121.398 121.300 -0.127 0.000 3.075 137 W HA 0.590 5.250 4.660 -0.000 0.000 0.334 137 W C -1.540 174.969 176.519 -0.017 0.000 1.243 137 W CA -0.696 56.558 57.345 -0.152 0.000 1.170 137 W CB 1.216 30.402 29.460 -0.457 0.000 1.452 137 W HN 0.713 nan 8.180 nan 0.000 0.572 138 E N 1.003 121.482 120.200 0.465 0.000 2.187 138 E HA 0.649 4.998 4.350 -0.000 0.000 0.268 138 E C -0.528 176.340 176.600 0.447 0.000 0.896 138 E CA -0.319 56.314 56.400 0.389 0.000 0.766 138 E CB 1.736 31.581 29.700 0.241 0.000 1.142 138 E HN 0.783 nan 8.360 nan 0.000 0.408 139 G N 2.670 111.745 108.800 0.459 0.000 2.694 139 G HA2 0.510 4.470 3.960 -0.000 0.000 0.290 139 G HA3 0.510 4.470 3.960 -0.000 0.000 0.290 139 G C -1.168 173.857 174.900 0.209 0.000 1.386 139 G CA -0.757 44.526 45.100 0.305 0.000 0.872 139 G HN 0.488 nan 8.290 nan 0.000 0.475 140 E N 0.262 120.543 120.200 0.134 0.000 2.158 140 E HA 0.382 4.732 4.350 -0.000 0.000 0.271 140 E C -0.346 176.337 176.600 0.139 0.000 0.911 140 E CA -0.443 56.032 56.400 0.124 0.000 0.767 140 E CB 2.356 32.114 29.700 0.097 0.000 1.120 140 E HN 0.246 nan 8.360 nan 0.000 0.405 141 L N 2.151 123.458 121.223 0.140 0.000 2.395 141 L HA 0.629 4.968 4.340 -0.000 0.000 0.269 141 L C 0.760 177.721 176.870 0.152 0.000 1.133 141 L CA -0.027 54.896 54.840 0.138 0.000 0.812 141 L CB 0.877 43.005 42.059 0.116 0.000 1.125 141 L HN 0.711 nan 8.230 nan 0.000 0.452 142 G N 0.219 109.114 108.800 0.158 0.000 2.489 142 G HA2 0.546 4.506 3.960 -0.000 0.000 0.305 142 G HA3 0.546 4.506 3.960 -0.000 0.000 0.305 142 G C -1.293 173.684 174.900 0.127 0.000 1.311 142 G CA 0.028 45.210 45.100 0.137 0.000 0.813 142 G HN 0.630 nan 8.290 nan 0.000 0.480 143 T N -2.127 112.474 114.554 0.079 0.000 2.896 143 T HA 0.788 5.138 4.350 -0.000 0.000 0.297 143 T C -1.554 173.238 174.700 0.152 0.000 1.108 143 T CA -0.553 61.611 62.100 0.108 0.000 1.004 143 T CB 2.993 71.895 68.868 0.057 0.000 1.159 143 T HN 0.743 nan 8.240 nan 0.000 0.499 144 D N -0.297 120.203 120.400 0.166 0.000 2.725 144 D HA 0.319 4.959 4.640 -0.000 0.000 0.292 144 D C -1.104 175.285 176.300 0.148 0.000 1.288 144 D CA -0.620 53.491 54.000 0.185 0.000 0.784 144 D CB 1.712 42.675 40.800 0.272 0.000 1.308 144 D HN 0.696 nan 8.370 nan 0.000 0.429 145 L N 1.098 122.400 121.223 0.131 0.000 2.331 145 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 145 L C -0.168 176.775 176.870 0.122 0.000 1.106 145 L CA -0.604 54.303 54.840 0.111 0.000 0.824 145 L CB 1.204 43.315 42.059 0.087 0.000 1.142 145 L HN 0.085 nan 8.230 nan 0.000 0.443 146 V N 2.067 122.069 119.914 0.146 0.000 2.735 146 V HA 0.592 4.711 4.120 -0.000 0.000 0.310 146 V C -0.255 175.918 176.094 0.131 0.000 1.061 146 V CA -0.444 61.950 62.300 0.157 0.000 0.913 146 V CB 2.127 34.108 31.823 0.263 0.000 1.005 146 V HN 0.851 nan 8.190 nan 0.000 0.428 147 S N 3.250 118.995 115.700 0.076 0.000 2.627 147 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 147 S C -0.876 173.735 174.600 0.017 0.000 1.127 147 S CA -0.594 57.640 58.200 0.056 0.000 0.863 147 S CB 2.037 65.258 63.200 0.034 0.000 1.121 147 S HN 0.560 nan 8.310 nan 0.000 0.479 148 I N 2.409 122.990 120.570 0.018 0.000 2.495 148 I HA 0.272 4.441 4.170 -0.000 0.000 0.277 148 I C -2.100 174.003 176.117 -0.024 0.000 1.045 148 I CA -2.146 59.152 61.300 -0.003 0.000 1.135 148 I CB 1.827 39.838 38.000 0.018 0.000 1.241 148 I HN 0.379 nan 8.210 nan 0.000 0.469 149 P HA -0.208 nan 4.420 nan 0.000 0.217 149 P C 0.453 177.547 177.300 -0.344 0.000 1.162 149 P CA 1.637 64.595 63.100 -0.236 0.000 0.901 149 P CB 0.040 31.554 31.700 -0.309 0.000 0.793 150 H N -1.082 118.013 119.070 0.043 0.000 2.452 150 H HA 0.549 5.104 4.556 -0.000 0.000 0.240 150 H C 0.946 176.306 175.328 0.055 0.000 1.498 150 H CA 0.108 56.185 56.048 0.048 0.000 1.142 150 H CB -0.193 29.595 29.762 0.044 0.000 1.599 150 H HN 0.141 nan 8.280 nan 0.000 0.527 151 G N 0.747 109.608 108.800 0.101 0.000 2.846 151 G HA2 0.310 4.269 3.960 -0.000 0.000 0.299 151 G HA3 0.310 4.269 3.960 -0.000 0.000 0.299 151 G C -2.818 172.139 174.900 0.096 0.000 1.242 151 G CA -1.185 43.978 45.100 0.104 0.000 0.800 151 G HN -0.031 nan 8.290 nan 0.000 0.538 152 P HA 0.161 nan 4.420 nan 0.000 0.269 152 P C -0.469 176.866 177.300 0.058 0.000 1.209 152 P CA -0.097 63.055 63.100 0.086 0.000 0.776 152 P CB 0.527 32.269 31.700 0.070 0.000 0.876 153 N N 2.365 121.096 118.700 0.052 0.000 3.178 153 N HA 0.220 4.960 4.740 -0.000 0.000 0.300 153 N C -0.801 174.725 175.510 0.028 0.000 1.242 153 N CA -0.195 52.875 53.050 0.033 0.000 1.192 153 N CB -0.708 37.796 38.487 0.028 0.000 1.463 153 N HN 0.141 nan 8.380 nan 0.000 0.539 154 V N -1.966 117.964 119.914 0.027 0.000 3.159 154 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 154 V C -0.201 175.908 176.094 0.025 0.000 1.190 154 V CA -0.835 61.478 62.300 0.021 0.000 1.037 154 V CB 1.783 33.612 31.823 0.010 0.000 1.060 154 V HN 0.088 nan 8.190 nan 0.000 0.437 155 T N 1.618 116.185 114.554 0.021 0.000 2.824 155 T HA 0.766 5.116 4.350 -0.000 0.000 0.282 155 T C -0.748 173.964 174.700 0.020 0.000 0.993 155 T CA -0.410 61.710 62.100 0.034 0.000 0.967 155 T CB 1.624 70.513 68.868 0.035 0.000 0.960 155 T HN 0.812 nan 8.240 nan 0.000 0.441 156 V N 2.815 122.753 119.914 0.039 0.000 2.823 156 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 156 V C -0.023 176.102 176.094 0.052 0.000 1.072 156 V CA -1.154 61.147 62.300 0.001 0.000 0.937 156 V CB 2.149 33.910 31.823 -0.103 0.000 1.013 156 V HN 0.740 nan 8.190 nan 0.000 0.430 157 R N 2.570 123.085 120.500 0.026 0.000 2.207 157 R HA 0.732 5.072 4.340 -0.000 0.000 0.334 157 R C -0.427 175.914 176.300 0.069 0.000 1.013 157 R CA 0.017 56.153 56.100 0.060 0.000 0.858 157 R CB 0.833 31.156 30.300 0.038 0.000 1.094 157 R HN 0.933 nan 8.270 nan 0.000 0.457 158 A N 3.988 126.898 122.820 0.151 0.000 2.430 158 A HA 0.458 4.778 4.320 -0.000 0.000 0.300 158 A C -0.999 176.723 177.584 0.229 0.000 1.124 158 A CA -1.069 51.089 52.037 0.201 0.000 0.766 158 A CB 1.275 20.499 19.000 0.373 0.000 1.328 158 A HN 0.763 nan 8.150 nan 0.000 0.424 159 N N 0.281 119.116 118.700 0.226 0.000 2.518 159 N HA 0.420 5.160 4.740 -0.000 0.000 0.266 159 N C -0.938 174.704 175.510 0.220 0.000 1.196 159 N CA 0.587 53.752 53.050 0.192 0.000 0.947 159 N CB 0.732 39.319 38.487 0.165 0.000 1.098 159 N HN 0.508 nan 8.380 nan 0.000 0.450 160 I N 0.767 121.399 120.570 0.104 0.000 2.534 160 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 160 I C -0.469 175.622 176.117 -0.043 0.000 1.077 160 I CA -0.982 60.262 61.300 -0.093 0.000 1.051 160 I CB 1.998 39.880 38.000 -0.197 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 4.943 127.675 122.820 -0.146 0.000 2.252 161 A HA 0.774 5.094 4.320 -0.000 0.000 0.309 161 A C 0.170 177.625 177.584 -0.215 0.000 1.285 161 A CA -0.445 51.531 52.037 -0.103 0.000 0.900 161 A CB 0.631 19.573 19.000 -0.098 0.000 1.157 161 A HN 0.797 nan 8.150 nan 0.000 0.536 162 A N 4.069 126.863 122.820 -0.043 0.000 2.343 162 A HA 0.527 4.846 4.320 -0.000 0.000 0.305 162 A C 0.115 177.656 177.584 -0.073 0.000 1.308 162 A CA -0.300 51.730 52.037 -0.010 0.000 0.949 162 A CB -0.484 18.549 19.000 0.055 0.000 1.148 162 A HN 0.775 nan 8.150 nan 0.000 0.545 163 I N 3.414 123.885 120.570 -0.164 0.000 2.517 163 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 163 I C 1.613 177.730 176.117 0.001 0.000 1.106 163 I CA 0.480 61.709 61.300 -0.118 0.000 1.402 163 I CB 1.010 38.885 38.000 -0.208 0.000 1.399 163 I HN 0.850 nan 8.210 nan 0.000 0.535 164 T N 1.176 115.762 114.554 0.053 0.000 2.969 164 T HA 0.293 4.642 4.350 -0.000 0.000 0.250 164 T C 0.512 175.255 174.700 0.071 0.000 1.021 164 T CA -0.097 62.020 62.100 0.028 0.000 1.003 164 T CB 0.345 69.226 68.868 0.022 0.000 1.040 164 T HN 0.548 nan 8.240 nan 0.000 0.492 165 E N 0.780 121.063 120.200 0.139 0.000 2.356 165 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 165 E C -1.416 175.321 176.600 0.229 0.000 0.904 165 E CA -0.818 55.677 56.400 0.159 0.000 0.757 165 E CB 2.497 32.270 29.700 0.121 0.000 1.232 165 E HN 0.414 nan 8.360 nan 0.000 0.442 166 S N 1.181 117.026 115.700 0.243 0.000 2.588 166 S HA 0.578 5.048 4.470 -0.000 0.000 0.269 166 S C -1.759 172.979 174.600 0.231 0.000 1.157 166 S CA -1.012 57.339 58.200 0.252 0.000 0.824 166 S CB 2.126 65.475 63.200 0.250 0.000 1.126 166 S HN 0.431 nan 8.310 nan 0.000 0.464 167 D N 0.463 120.993 120.400 0.216 0.000 2.602 167 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 167 D C -0.741 175.678 176.300 0.198 0.000 1.325 167 D CA -0.341 53.768 54.000 0.183 0.000 0.952 167 D CB 0.743 41.631 40.800 0.146 0.000 1.317 167 D HN 0.747 nan 8.370 nan 0.000 0.577 168 K N 2.114 122.632 120.400 0.196 0.000 3.069 168 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 168 K C 0.263 176.980 176.600 0.196 0.000 1.082 168 K CA 0.565 56.965 56.287 0.188 0.000 0.782 168 K CB -1.427 31.163 32.500 0.150 0.000 1.230 168 K HN 0.417 nan 8.250 nan 0.000 0.488 169 F N 0.270 120.223 119.950 0.006 0.000 2.289 169 F HA 0.242 4.769 4.527 -0.000 0.000 0.280 169 F C 0.764 176.462 175.800 -0.170 0.000 1.045 169 F CA 0.160 58.087 58.000 -0.122 0.000 1.236 169 F CB 0.261 39.098 39.000 -0.272 0.000 1.116 169 F HN -0.050 nan 8.300 nan 0.000 0.550 170 F N 1.879 121.811 119.950 -0.030 0.000 2.506 170 F HA 0.253 4.780 4.527 -0.000 0.000 0.351 170 F C 0.090 175.796 175.800 -0.156 0.000 1.136 170 F CA -0.105 57.688 58.000 -0.345 0.000 1.298 170 F CB 0.209 38.982 39.000 -0.378 0.000 1.145 170 F HN -0.253 nan 8.300 nan 0.000 0.593 171 I N 2.228 122.606 120.570 -0.319 0.000 2.378 171 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 171 I C -0.014 175.842 176.117 -0.436 0.000 0.992 171 I CA -0.594 60.540 61.300 -0.277 0.000 1.154 171 I CB 1.359 39.152 38.000 -0.344 0.000 1.315 171 I HN 0.592 nan 8.210 nan 0.000 0.448 172 N N 4.879 123.104 118.700 -0.791 0.000 2.434 172 N HA 0.088 4.828 4.740 -0.000 0.000 0.268 172 N C 0.999 176.207 175.510 -0.504 0.000 1.256 172 N CA 0.923 53.337 53.050 -1.059 0.000 0.914 172 N CB 0.405 38.005 38.487 -1.480 0.000 1.088 172 N HN 0.996 nan 8.380 nan 0.000 0.478 173 G N 1.818 110.403 108.800 -0.358 0.000 2.176 173 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 173 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 173 G C 0.877 175.656 174.900 -0.202 0.000 0.979 173 G CA 0.501 45.465 45.100 -0.227 0.000 0.641 173 G HN 0.745 nan 8.290 nan 0.000 0.530 174 S N -0.069 115.444 115.700 -0.311 0.000 2.428 174 S HA 0.042 4.512 4.470 -0.000 0.000 0.230 174 S C 1.392 175.842 174.600 -0.251 0.000 1.014 174 S CA 1.354 59.370 58.200 -0.307 0.000 0.957 174 S CB -0.171 62.596 63.200 -0.722 0.000 0.784 174 S HN 1.586 nan 8.310 nan 0.000 0.499 175 N N 0.313 118.833 118.700 -0.300 0.000 2.948 175 N HA -0.117 4.623 4.740 -0.000 0.000 0.239 175 N C -0.406 174.836 175.510 -0.446 0.000 0.954 175 N CA 1.459 54.350 53.050 -0.265 0.000 0.941 175 N CB -1.827 36.565 38.487 -0.158 0.000 1.101 175 N HN 0.882 nan 8.380 nan 0.000 0.579 176 W N -0.471 120.570 121.300 -0.431 0.000 2.639 176 W HA 0.696 5.356 4.660 0.000 0.000 0.347 176 W C 0.106 176.536 176.519 -0.148 0.000 1.067 176 W CA -0.627 56.487 57.345 -0.384 0.000 1.218 176 W CB 0.550 29.832 29.460 -0.297 0.000 1.393 176 W HN -0.040 nan 8.180 nan 0.000 0.557 177 E N 1.223 121.578 120.200 0.259 0.000 2.630 177 E HA 0.361 4.711 4.350 -0.000 0.000 0.218 177 E C 0.495 177.345 176.600 0.417 0.000 0.977 177 E CA -0.045 56.466 56.400 0.185 0.000 1.038 177 E CB 1.395 31.068 29.700 -0.045 0.000 1.051 177 E HN 0.642 nan 8.360 nan 0.000 0.487 178 G N 0.156 109.268 108.800 0.520 0.000 2.600 178 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 178 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 178 G C -1.819 173.203 174.900 0.203 0.000 1.408 178 G CA -0.698 44.615 45.100 0.355 0.000 0.782 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.441 120.217 120.570 0.148 0.000 2.647 179 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 179 I C -1.572 174.650 176.117 0.175 0.000 1.078 179 I CA -1.272 60.056 61.300 0.047 0.000 1.048 179 I CB 2.170 40.267 38.000 0.162 0.000 1.239 179 I HN 0.449 nan 8.210 nan 0.000 0.421 180 L N 7.582 128.824 121.223 0.031 0.000 2.337 180 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 180 L C -0.022 176.832 176.870 -0.027 0.000 1.018 180 L CA -0.098 54.723 54.840 -0.031 0.000 0.876 180 L CB 0.900 42.797 42.059 -0.270 0.000 1.236 180 L HN 0.626 nan 8.230 nan 0.000 0.436 181 G N 4.915 113.770 108.800 0.091 0.000 2.367 181 G HA2 0.336 4.296 3.960 -0.000 0.000 0.280 181 G HA3 0.336 4.296 3.960 -0.000 0.000 0.280 181 G C 0.496 175.412 174.900 0.026 0.000 1.175 181 G CA -0.340 44.812 45.100 0.087 0.000 1.001 181 G HN 0.726 nan 8.290 nan 0.000 0.437 182 L N 2.015 123.210 121.223 -0.046 0.000 2.607 182 L HA 0.245 4.585 4.340 -0.000 0.000 0.228 182 L C 1.924 178.789 176.870 -0.009 0.000 1.123 182 L CA -0.149 54.627 54.840 -0.107 0.000 0.890 182 L CB -0.108 41.699 42.059 -0.419 0.000 1.103 182 L HN 0.579 nan 8.230 nan 0.000 0.468 183 A N -0.842 121.955 122.820 -0.038 0.000 2.251 183 A HA 0.367 4.687 4.320 -0.000 0.000 0.278 183 A C -0.578 176.809 177.584 -0.327 0.000 1.206 183 A CA -0.174 51.687 52.037 -0.293 0.000 0.822 183 A CB 0.013 18.909 19.000 -0.174 0.000 1.187 183 A HN 0.099 nan 8.150 nan 0.000 0.504 184 Y N -1.500 118.701 120.300 -0.164 0.000 2.298 184 Y HA 0.387 4.937 4.550 -0.000 0.000 0.329 184 Y C 1.696 177.583 175.900 -0.021 0.000 1.293 184 Y CA 0.313 58.381 58.100 -0.054 0.000 1.388 184 Y CB 0.693 39.126 38.460 -0.045 0.000 1.309 184 Y HN 0.670 nan 8.280 nan 0.000 0.544 185 A N 0.617 123.553 122.820 0.193 0.000 2.032 185 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 185 A C 2.011 179.641 177.584 0.077 0.000 1.165 185 A CA 1.934 54.037 52.037 0.110 0.000 0.645 185 A CB -0.798 18.263 19.000 0.101 0.000 0.807 185 A HN 0.964 nan 8.150 nan 0.000 0.453 186 E N 0.083 120.340 120.200 0.094 0.000 2.171 186 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 186 E C 1.471 178.098 176.600 0.044 0.000 0.997 186 E CA 1.596 58.036 56.400 0.066 0.000 0.810 186 E CB -0.248 29.507 29.700 0.090 0.000 0.738 186 E HN 0.853 nan 8.360 nan 0.000 0.467 187 I N -2.541 118.029 120.570 -0.000 0.000 3.914 187 I HA 0.402 4.572 4.170 -0.000 0.000 0.333 187 I C 0.423 176.495 176.117 -0.074 0.000 1.449 187 I CA -0.626 60.623 61.300 -0.084 0.000 1.135 187 I CB 0.468 38.287 38.000 -0.301 0.000 1.073 187 I HN -0.107 nan 8.210 nan 0.000 0.401 188 A N 1.548 124.356 122.820 -0.019 0.000 2.407 188 A HA 0.642 4.962 4.320 -0.000 0.000 0.248 188 A C -0.056 177.515 177.584 -0.023 0.000 1.082 188 A CA -0.241 51.796 52.037 -0.000 0.000 0.785 188 A CB 0.387 19.414 19.000 0.045 0.000 1.020 188 A HN 0.390 nan 8.150 nan 0.000 0.489 189 R N 1.715 122.194 120.500 -0.035 0.000 2.532 189 R HA 0.461 4.801 4.340 -0.000 0.000 0.295 189 R C -1.859 174.441 176.300 -0.000 0.000 0.968 189 R CA -2.460 53.601 56.100 -0.065 0.000 0.916 189 R CB 0.866 31.058 30.300 -0.179 0.000 1.124 189 R HN 0.531 nan 8.270 nan 0.000 0.463 190 P HA -0.044 nan 4.420 nan 0.000 0.225 190 P C -0.847 176.447 177.300 -0.010 0.000 1.156 190 P CA 0.914 64.006 63.100 -0.014 0.000 0.787 190 P CB 0.466 32.171 31.700 0.009 0.000 0.802 191 D N -1.983 118.420 120.400 0.005 0.000 2.692 191 D HA 0.062 4.702 4.640 -0.000 0.000 0.303 191 D C -0.140 176.171 176.300 0.018 0.000 1.278 191 D CA -0.627 53.378 54.000 0.007 0.000 0.852 191 D CB -0.413 40.393 40.800 0.010 0.000 1.375 191 D HN -0.303 nan 8.370 nan 0.000 0.453 192 D N -0.828 119.584 120.400 0.019 0.000 2.392 192 D HA -0.095 4.545 4.640 -0.000 0.000 0.228 192 D C 1.271 177.591 176.300 0.033 0.000 1.003 192 D CA 0.898 54.916 54.000 0.030 0.000 0.917 192 D CB -0.389 40.427 40.800 0.026 0.000 0.890 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.595 115.122 115.700 0.029 0.000 2.496 193 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 193 S C 0.879 175.503 174.600 0.040 0.000 0.996 193 S CA -0.531 57.687 58.200 0.030 0.000 0.927 193 S CB -0.452 62.762 63.200 0.024 0.000 0.774 193 S HN 0.227 nan 8.310 nan 0.000 0.524 194 L N 3.411 124.663 121.223 0.049 0.000 2.401 194 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 194 L C 0.198 177.114 176.870 0.076 0.000 1.151 194 L CA -0.211 54.668 54.840 0.065 0.000 0.942 194 L CB -0.156 41.949 42.059 0.075 0.000 1.283 194 L HN 0.289 nan 8.230 nan 0.000 0.442 195 E N 6.058 126.300 120.200 0.069 0.000 2.585 195 E HA 0.027 4.377 4.350 -0.000 0.000 0.252 195 E C -2.123 174.535 176.600 0.097 0.000 0.981 195 E CA -1.234 55.208 56.400 0.069 0.000 0.943 195 E CB 0.534 30.260 29.700 0.044 0.000 0.923 195 E HN 0.429 nan 8.360 nan 0.000 0.486 196 P HA -0.028 nan 4.420 nan 0.000 0.272 196 P C -0.075 177.306 177.300 0.136 0.000 1.223 196 P CA -0.196 62.989 63.100 0.142 0.000 0.784 196 P CB 0.387 32.159 31.700 0.120 0.000 0.923 197 F N 2.039 122.015 119.950 0.043 0.000 2.065 197 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 197 F C 1.933 177.708 175.800 -0.042 0.000 1.112 197 F CA 1.583 59.558 58.000 -0.041 0.000 1.212 197 F CB -0.723 38.144 39.000 -0.221 0.000 0.975 197 F HN 0.213 nan 8.300 nan 0.000 0.476 198 F N 1.311 121.176 119.950 -0.141 0.000 2.216 198 F HA -0.159 4.367 4.527 -0.000 0.000 0.300 198 F C 1.934 177.613 175.800 -0.200 0.000 1.085 198 F CA 2.085 59.953 58.000 -0.219 0.000 1.326 198 F CB -0.636 38.328 39.000 -0.060 0.000 1.027 198 F HN 0.040 nan 8.300 nan 0.000 0.497 199 D N -1.171 119.228 120.400 -0.002 0.000 2.117 199 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 199 D C 2.360 178.566 176.300 -0.156 0.000 0.982 199 D CA 1.553 55.542 54.000 -0.018 0.000 0.828 199 D CB -0.137 40.696 40.800 0.055 0.000 0.967 199 D HN 0.130 nan 8.370 nan 0.000 0.464 200 S N 0.275 115.839 115.700 -0.227 0.000 2.368 200 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 200 S C 1.782 176.159 174.600 -0.372 0.000 1.029 200 S CA 0.327 58.377 58.200 -0.251 0.000 0.988 200 S CB -0.268 62.795 63.200 -0.229 0.000 0.838 200 S HN 0.181 nan 8.310 nan 0.000 0.462 201 L N 2.084 122.926 121.223 -0.634 0.000 1.989 201 L HA -0.076 4.263 4.340 -0.000 0.000 0.211 201 L C 2.194 178.788 176.870 -0.461 0.000 1.071 201 L CA 1.769 56.212 54.840 -0.663 0.000 0.749 201 L CB -0.794 40.668 42.059 -0.995 0.000 0.890 201 L HN 0.140 nan 8.230 nan 0.000 0.431 202 V N -0.158 119.471 119.914 -0.474 0.000 2.427 202 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 202 V C 2.652 178.630 176.094 -0.193 0.000 1.051 202 V CA 2.077 64.202 62.300 -0.292 0.000 1.048 202 V CB -0.733 30.976 31.823 -0.191 0.000 0.666 202 V HN 0.549 nan 8.190 nan 0.000 0.456 203 K N -0.111 120.184 120.400 -0.176 0.000 2.057 203 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 203 K C 2.082 178.596 176.600 -0.142 0.000 1.050 203 K CA 1.496 57.705 56.287 -0.130 0.000 0.935 203 K CB -0.045 32.396 32.500 -0.097 0.000 0.715 203 K HN 0.500 nan 8.250 nan 0.000 0.439 204 Q N 0.085 119.792 119.800 -0.156 0.000 2.425 204 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 204 Q C 0.384 176.315 176.000 -0.116 0.000 0.933 204 Q CA 0.794 56.523 55.803 -0.125 0.000 0.939 204 Q CB 0.848 29.518 28.738 -0.113 0.000 1.044 204 Q HN 0.404 nan 8.270 nan 0.000 0.513 205 T N -4.268 110.198 114.554 -0.146 0.000 2.693 205 T HA 0.278 4.628 4.350 -0.000 0.000 0.278 205 T C -0.075 174.536 174.700 -0.148 0.000 0.994 205 T CA -0.764 61.289 62.100 -0.079 0.000 1.033 205 T CB 0.908 69.747 68.868 -0.047 0.000 1.342 205 T HN -0.002 nan 8.240 nan 0.000 0.538 206 H N -0.993 118.054 119.070 -0.038 0.000 2.549 206 H HA 0.488 5.044 4.556 -0.000 0.000 0.279 206 H C 0.329 175.653 175.328 -0.007 0.000 1.018 206 H CA -0.187 55.852 56.048 -0.016 0.000 1.175 206 H CB -0.046 29.715 29.762 -0.001 0.000 1.485 206 H HN 0.298 nan 8.280 nan 0.000 0.543 207 V N 3.411 123.359 119.914 0.055 0.000 2.557 207 V HA -0.000 4.120 4.120 -0.000 0.000 0.301 207 V C -1.771 174.348 176.094 0.041 0.000 1.026 207 V CA -1.240 61.084 62.300 0.040 0.000 1.137 207 V CB 0.470 32.269 31.823 -0.040 0.000 0.917 207 V HN 0.206 nan 8.190 nan 0.000 0.484 208 P HA 0.002 nan 4.420 nan 0.000 0.266 208 P C -0.054 177.346 177.300 0.167 0.000 1.193 208 P CA -0.097 63.074 63.100 0.118 0.000 0.770 208 P CB 0.269 32.050 31.700 0.135 0.000 0.836 209 N N 3.091 121.899 118.700 0.181 0.000 2.971 209 N HA 0.221 4.961 4.740 -0.000 0.000 0.294 209 N C -0.915 174.791 175.510 0.327 0.000 1.210 209 N CA 0.292 53.529 53.050 0.311 0.000 1.157 209 N CB -1.133 37.490 38.487 0.227 0.000 1.450 209 N HN 0.341 nan 8.380 nan 0.000 0.527 210 L N 1.766 123.232 121.223 0.405 0.000 2.731 210 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 210 L C -1.927 175.084 176.870 0.236 0.000 0.947 210 L CA -0.903 54.038 54.840 0.169 0.000 0.914 210 L CB 0.909 43.007 42.059 0.066 0.000 1.470 210 L HN 0.170 nan 8.230 nan 0.000 0.421 211 F N 1.238 121.136 119.950 -0.086 0.000 2.631 211 F HA 0.902 5.429 4.527 -0.000 0.000 0.308 211 F C -1.066 174.669 175.800 -0.108 0.000 1.097 211 F CA -0.425 57.510 58.000 -0.110 0.000 0.952 211 F CB 1.749 40.614 39.000 -0.226 0.000 1.307 211 F HN 0.483 nan 8.300 nan 0.000 0.450 212 S N 2.211 117.940 115.700 0.048 0.000 2.548 212 S HA 0.861 5.331 4.470 -0.000 0.000 0.286 212 S C -1.536 173.118 174.600 0.090 0.000 1.098 212 S CA -0.826 57.302 58.200 -0.121 0.000 0.930 212 S CB 1.886 64.858 63.200 -0.379 0.000 1.070 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.927 123.181 121.223 0.052 0.000 2.362 213 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 213 L C -0.372 176.608 176.870 0.183 0.000 0.998 213 L CA -0.431 54.490 54.840 0.135 0.000 0.820 213 L CB 2.058 44.196 42.059 0.133 0.000 1.270 213 L HN 0.786 nan 8.230 nan 0.000 0.415 214 Q N 4.814 124.725 119.800 0.186 0.000 2.401 214 Q HA 0.483 4.822 4.340 -0.000 0.000 0.260 214 Q C -1.702 174.256 176.000 -0.071 0.000 1.034 214 Q CA -0.535 55.357 55.803 0.148 0.000 0.737 214 Q CB 1.233 30.036 28.738 0.109 0.000 1.227 214 Q HN 0.623 nan 8.270 nan 0.000 0.488 215 L N 3.352 124.468 121.223 -0.179 0.000 2.264 215 L HA 0.493 4.832 4.340 -0.000 0.000 0.289 215 L C -0.638 176.051 176.870 -0.302 0.000 1.044 215 L CA -0.867 53.659 54.840 -0.525 0.000 0.807 215 L CB 1.319 42.932 42.059 -0.744 0.000 1.192 215 L HN 0.655 nan 8.230 nan 0.000 0.425 216 c N 3.123 121.593 118.600 -0.217 0.000 2.239 216 c HA 0.516 5.086 4.570 -0.000 0.000 0.323 216 c C 1.058 175.190 174.090 0.071 0.000 1.205 216 c CA -0.942 55.365 56.329 -0.037 0.000 1.584 216 c CB 0.150 42.648 42.510 -0.021 0.000 2.201 216 c HN 0.924 nan 8.230 nan 0.000 0.475 217 G N 1.880 110.708 108.800 0.047 0.000 2.390 217 G HA2 0.456 4.415 3.960 -0.000 0.000 0.270 217 G HA3 0.456 4.415 3.960 -0.000 0.000 0.270 217 G C 0.814 175.653 174.900 -0.101 0.000 1.211 217 G CA 0.247 45.368 45.100 0.036 0.000 0.842 217 G HN 0.971 nan 8.290 nan 0.000 0.519 218 A N 1.260 123.938 122.820 -0.237 0.000 1.969 218 A HA 0.378 4.698 4.320 -0.000 0.000 0.218 218 A C 2.193 179.390 177.584 -0.645 0.000 1.169 218 A CA 1.856 53.559 52.037 -0.557 0.000 0.635 218 A CB -0.511 17.936 19.000 -0.922 0.000 0.810 218 A HN 2.293 nan 8.150 nan 0.000 0.445 219 G N -2.700 105.880 108.800 -0.366 0.000 2.194 219 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.236 219 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.236 219 G C 0.136 175.112 174.900 0.126 0.000 0.987 219 G CA 0.347 45.400 45.100 -0.078 0.000 0.635 219 G HN 1.437 nan 8.290 nan 0.000 0.520 220 F N -1.861 118.131 119.950 0.070 0.000 2.711 220 F HA 0.801 5.328 4.527 -0.000 0.000 0.313 220 F C -2.919 172.887 175.800 0.009 0.000 1.141 220 F CA -2.951 55.074 58.000 0.041 0.000 0.941 220 F CB 0.152 39.173 39.000 0.034 0.000 1.349 220 F HN -0.051 nan 8.300 nan 0.000 0.464 221 P HA 0.368 nan 4.420 nan 0.000 0.271 221 P C -1.117 176.273 177.300 0.150 0.000 1.216 221 P CA -0.059 63.097 63.100 0.094 0.000 0.776 221 P CB 0.755 32.489 31.700 0.057 0.000 0.881 222 L N 3.100 124.353 121.223 0.050 0.000 2.325 222 L HA 0.372 4.711 4.340 -0.000 0.000 0.281 222 L C 0.748 177.639 176.870 0.035 0.000 1.004 222 L CA -0.961 53.914 54.840 0.060 0.000 0.823 222 L CB 1.347 43.404 42.059 -0.002 0.000 1.236 222 L HN 0.428 nan 8.230 nan 0.000 0.415 223 N N 1.595 120.321 118.700 0.044 0.000 2.294 223 N HA -0.004 4.736 4.740 -0.000 0.000 0.248 223 N C 0.670 176.185 175.510 0.008 0.000 1.300 223 N CA -0.368 52.693 53.050 0.019 0.000 0.925 223 N CB 0.439 38.937 38.487 0.017 0.000 1.188 223 N HN 0.618 nan 8.380 nan 0.000 0.512 224 Q N -0.551 119.246 119.800 -0.005 0.000 2.062 224 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 224 Q C 1.625 177.625 176.000 -0.001 0.000 0.996 224 Q CA 2.926 58.722 55.803 -0.013 0.000 0.859 224 Q CB -0.316 28.406 28.738 -0.026 0.000 0.920 224 Q HN 0.838 nan 8.270 nan 0.000 0.415 225 S N -0.710 114.991 115.700 0.002 0.000 2.387 225 S HA -0.128 4.341 4.470 -0.000 0.000 0.226 225 S C 1.622 176.234 174.600 0.020 0.000 1.026 225 S CA 1.065 59.270 58.200 0.007 0.000 0.972 225 S CB -0.244 62.958 63.200 0.003 0.000 0.814 225 S HN 0.424 nan 8.310 nan 0.000 0.477 226 E N 0.712 120.928 120.200 0.027 0.000 2.051 226 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 226 E C 2.152 178.774 176.600 0.036 0.000 0.991 226 E CA 1.202 57.626 56.400 0.040 0.000 0.799 226 E CB -0.391 29.346 29.700 0.062 0.000 0.748 226 E HN 0.379 nan 8.360 nan 0.000 0.449 227 V N 1.152 121.083 119.914 0.028 0.000 2.720 227 V HA -0.182 3.937 4.120 -0.000 0.000 0.256 227 V C 1.802 177.925 176.094 0.048 0.000 1.082 227 V CA 1.313 63.627 62.300 0.023 0.000 1.101 227 V CB -0.171 31.660 31.823 0.013 0.000 0.693 227 V HN 0.236 nan 8.190 nan 0.000 0.479 228 L N -0.273 120.983 121.223 0.056 0.000 2.270 228 L HA 0.126 4.466 4.340 -0.000 0.000 0.210 228 L C 2.464 179.371 176.870 0.061 0.000 1.104 228 L CA 1.173 56.062 54.840 0.081 0.000 0.804 228 L CB -0.523 41.571 42.059 0.059 0.000 0.937 228 L HN 0.383 nan 8.230 nan 0.000 0.450 229 A N -1.445 121.399 122.820 0.040 0.000 2.169 229 A HA 0.077 4.397 4.320 -0.000 0.000 0.210 229 A C 1.311 178.908 177.584 0.022 0.000 1.168 229 A CA 0.092 52.147 52.037 0.030 0.000 0.813 229 A CB 0.056 19.072 19.000 0.027 0.000 0.861 229 A HN 0.233 nan 8.150 nan 0.000 0.481 230 S N -0.142 115.570 115.700 0.021 0.000 2.601 230 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 230 S C -0.159 174.438 174.600 -0.006 0.000 1.305 230 S CA -0.386 57.821 58.200 0.013 0.000 1.022 230 S CB 0.864 64.073 63.200 0.016 0.000 0.940 230 S HN 0.205 nan 8.310 nan 0.000 0.525 231 V N 4.709 124.618 119.914 -0.007 0.000 2.455 231 V HA 0.346 4.466 4.120 -0.000 0.000 0.273 231 V C 1.462 177.556 176.094 -0.001 0.000 1.045 231 V CA 0.392 62.681 62.300 -0.019 0.000 0.976 231 V CB 0.801 32.612 31.823 -0.020 0.000 0.993 231 V HN 1.114 nan 8.190 nan 0.000 0.475 232 G N 2.940 111.746 108.800 0.008 0.000 2.939 232 G HA2 0.539 4.499 3.960 -0.000 0.000 0.210 232 G HA3 0.539 4.499 3.960 -0.000 0.000 0.210 232 G C 0.573 175.531 174.900 0.096 0.000 1.160 232 G CA 0.643 45.817 45.100 0.123 0.000 0.770 232 G HN 1.246 nan 8.290 nan 0.000 0.543 233 G N -1.172 107.629 108.800 0.002 0.000 2.339 233 G HA2 0.384 4.344 3.960 -0.000 0.000 0.275 233 G HA3 0.384 4.344 3.960 -0.000 0.000 0.275 233 G C -1.319 173.562 174.900 -0.032 0.000 1.323 233 G CA -0.055 45.017 45.100 -0.047 0.000 0.927 233 G HN 0.662 nan 8.290 nan 0.000 0.486 234 S N -0.434 115.255 115.700 -0.019 0.000 2.540 234 S HA 0.702 5.171 4.470 -0.000 0.000 0.275 234 S C -0.552 174.081 174.600 0.055 0.000 1.123 234 S CA -0.411 57.802 58.200 0.022 0.000 0.907 234 S CB 1.721 64.945 63.200 0.040 0.000 1.081 234 S HN 0.974 nan 8.310 nan 0.000 0.476 235 M N 4.452 124.083 119.600 0.052 0.000 2.046 235 M HA 0.498 4.978 4.480 -0.000 0.000 0.309 235 M C -1.804 174.543 176.300 0.078 0.000 0.935 235 M CA -0.651 54.687 55.300 0.064 0.000 0.915 235 M CB 0.251 32.852 32.600 0.003 0.000 1.474 235 M HN 0.447 nan 8.290 nan 0.000 0.415 236 I N 6.663 127.290 120.570 0.095 0.000 2.301 236 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 236 I C -0.160 175.962 176.117 0.009 0.000 1.046 236 I CA -0.332 60.968 61.300 -0.001 0.000 1.282 236 I CB 0.368 38.323 38.000 -0.074 0.000 1.409 236 I HN 0.750 nan 8.210 nan 0.000 0.484 237 I N 5.515 126.105 120.570 0.034 0.000 2.312 237 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 237 I C 1.165 177.334 176.117 0.086 0.000 1.031 237 I CA 0.054 61.446 61.300 0.153 0.000 1.293 237 I CB 1.106 39.213 38.000 0.179 0.000 1.403 237 I HN 0.875 nan 8.210 nan 0.000 0.484 238 G N 4.059 112.956 108.800 0.162 0.000 2.157 238 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.239 238 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.239 238 G C 0.198 175.098 174.900 -0.001 0.000 0.982 238 G CA -0.185 44.989 45.100 0.123 0.000 0.650 238 G HN 1.110 nan 8.290 nan 0.000 0.527 239 G N -1.256 107.405 108.800 -0.233 0.000 2.554 239 G HA2 0.648 4.608 3.960 -0.000 0.000 0.306 239 G HA3 0.648 4.608 3.960 -0.000 0.000 0.306 239 G C -1.556 173.183 174.900 -0.268 0.000 1.320 239 G CA -0.493 44.404 45.100 -0.338 0.000 0.800 239 G HN 0.760 nan 8.290 nan 0.000 0.481 240 I N 1.047 121.616 120.570 -0.002 0.000 2.478 240 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 240 I C -1.426 174.999 176.117 0.513 0.000 1.042 240 I CA -0.644 60.820 61.300 0.274 0.000 1.067 240 I CB 2.270 40.468 38.000 0.330 0.000 1.233 240 I HN 0.338 nan 8.210 nan 0.000 0.431 241 D N 5.552 126.259 120.400 0.513 0.000 2.373 241 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 241 D C 0.951 177.496 176.300 0.409 0.000 1.091 241 D CA -0.170 54.101 54.000 0.452 0.000 0.840 241 D CB 0.841 41.827 40.800 0.309 0.000 1.060 241 D HN 0.584 nan 8.370 nan 0.000 0.502 242 H N 1.371 120.544 119.070 0.173 0.000 2.518 242 H HA -0.101 4.455 4.556 -0.000 0.000 0.289 242 H C 1.857 177.015 175.328 -0.283 0.000 1.051 242 H CA 0.897 56.913 56.048 -0.054 0.000 1.280 242 H CB 0.571 30.294 29.762 -0.065 0.000 1.380 242 H HN 0.350 nan 8.280 nan 0.000 0.566 243 S N 0.682 116.365 115.700 -0.028 0.000 2.522 243 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 243 S C 1.778 176.284 174.600 -0.156 0.000 0.986 243 S CA 0.184 58.325 58.200 -0.099 0.000 0.929 243 S CB -0.286 62.888 63.200 -0.043 0.000 0.769 243 S HN 0.335 nan 8.310 nan 0.000 0.529 244 L N 0.400 121.489 121.223 -0.224 0.000 2.554 244 L HA 0.279 4.618 4.340 -0.000 0.000 0.226 244 L C 0.525 177.265 176.870 -0.217 0.000 1.137 244 L CA -0.057 54.582 54.840 -0.337 0.000 0.863 244 L CB -0.535 41.075 42.059 -0.748 0.000 0.985 244 L HN 0.590 nan 8.230 nan 0.000 0.451 245 Y N -2.347 117.803 120.300 -0.249 0.000 2.655 245 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 245 Y C -0.387 175.491 175.900 -0.037 0.000 1.154 245 Y CA -1.556 56.491 58.100 -0.088 0.000 1.055 245 Y CB 0.948 39.424 38.460 0.026 0.000 1.295 245 Y HN -0.109 nan 8.280 nan 0.000 0.465 246 T N -1.095 113.520 114.554 0.102 0.000 2.916 246 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 246 T C 0.327 175.118 174.700 0.153 0.000 1.055 246 T CA -0.291 61.809 62.100 0.001 0.000 1.009 246 T CB 1.092 69.967 68.868 0.012 0.000 1.118 246 T HN 2.338 nan 8.240 nan 0.000 0.497 247 G N 1.387 110.235 108.800 0.081 0.000 2.645 247 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 247 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 247 G C -0.225 174.790 174.900 0.191 0.000 1.331 247 G CA -0.288 44.889 45.100 0.127 0.000 0.890 247 G HN 1.247 nan 8.290 nan 0.000 0.572 248 S N -0.735 115.057 115.700 0.153 0.000 2.654 248 S HA 0.673 5.143 4.470 -0.000 0.000 0.283 248 S C 0.411 174.992 174.600 -0.033 0.000 1.180 248 S CA -0.562 57.664 58.200 0.044 0.000 1.021 248 S CB 1.481 64.618 63.200 -0.105 0.000 1.018 248 S HN 0.640 nan 8.310 nan 0.000 0.532 249 L N 1.804 122.880 121.223 -0.245 0.000 2.292 249 L HA 0.414 4.753 4.340 -0.000 0.000 0.284 249 L C -1.196 175.308 176.870 -0.609 0.000 1.065 249 L CA -0.279 54.290 54.840 -0.451 0.000 0.806 249 L CB 0.682 42.385 42.059 -0.593 0.000 1.175 249 L HN 0.656 nan 8.230 nan 0.000 0.431 250 W N 2.524 123.415 121.300 -0.682 0.000 2.632 250 W HA 0.459 5.119 4.660 -0.000 0.000 0.328 250 W C -0.830 175.101 176.519 -0.981 0.000 1.044 250 W CA -0.245 56.571 57.345 -0.881 0.000 1.225 250 W CB 1.261 29.870 29.460 -1.418 0.000 1.396 250 W HN 0.195 nan 8.180 nan 0.000 0.499 251 Y N 1.406 121.528 120.300 -0.297 0.000 2.377 251 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 251 Y C 0.546 176.591 175.900 0.242 0.000 1.011 251 Y CA -0.814 57.255 58.100 -0.050 0.000 1.093 251 Y CB 2.165 40.583 38.460 -0.070 0.000 1.201 251 Y HN 0.153 nan 8.280 nan 0.000 0.455 252 T N 4.493 119.359 114.554 0.519 0.000 2.856 252 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 252 T C -2.865 172.014 174.700 0.298 0.000 1.008 252 T CA -2.661 59.725 62.100 0.476 0.000 0.997 252 T CB 1.108 70.229 68.868 0.421 0.000 0.992 252 T HN 0.249 nan 8.240 nan 0.000 0.454 253 P HA 0.327 nan 4.420 nan 0.000 0.275 253 P C -0.549 176.856 177.300 0.175 0.000 1.228 253 P CA -0.299 62.903 63.100 0.170 0.000 0.786 253 P CB 0.342 32.123 31.700 0.134 0.000 0.927 254 I N 3.557 124.230 120.570 0.172 0.000 2.347 254 I HA 0.133 4.303 4.170 -0.000 0.000 0.294 254 I C 2.010 178.225 176.117 0.163 0.000 1.090 254 I CA -0.060 61.366 61.300 0.210 0.000 1.314 254 I CB 0.396 38.548 38.000 0.254 0.000 1.423 254 I HN 0.455 nan 8.210 nan 0.000 0.503 255 R N 5.468 126.077 120.500 0.181 0.000 2.094 255 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 255 R C 0.828 177.193 176.300 0.107 0.000 1.137 255 R CA 1.539 57.727 56.100 0.147 0.000 0.943 255 R CB 0.243 30.653 30.300 0.182 0.000 0.850 255 R HN 0.580 nan 8.270 nan 0.000 0.433 256 R N -0.193 120.403 120.500 0.161 0.000 2.698 256 R HA 0.134 4.474 4.340 -0.000 0.000 0.275 256 R C -1.566 174.804 176.300 0.115 0.000 1.001 256 R CA -0.466 55.663 56.100 0.047 0.000 0.896 256 R CB 1.738 31.972 30.300 -0.110 0.000 1.218 256 R HN 0.034 nan 8.270 nan 0.000 0.462 257 E N 4.514 124.618 120.200 -0.160 0.000 1.856 257 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 257 E C -0.352 176.138 176.600 -0.184 0.000 1.137 257 E CA -0.044 56.023 56.400 -0.555 0.000 1.007 257 E CB 0.275 29.315 29.700 -1.100 0.000 1.117 257 E HN 0.510 nan 8.360 nan 0.000 0.438 258 W N 1.609 122.836 121.300 -0.122 0.000 5.056 258 W HA 0.195 4.854 4.660 -0.000 0.000 0.174 258 W C -0.302 176.181 176.519 -0.060 0.000 2.712 258 W CA -0.188 57.115 57.345 -0.070 0.000 2.038 258 W CB -0.444 28.944 29.460 -0.119 0.000 1.247 258 W HN 0.047 nan 8.180 nan 0.000 0.926 259 Y N 0.324 120.483 120.300 -0.235 0.000 2.418 259 Y HA 0.396 4.946 4.550 -0.000 0.000 0.327 259 Y C -0.281 175.563 175.900 -0.094 0.000 1.309 259 Y CA -0.775 57.148 58.100 -0.295 0.000 1.423 259 Y CB 0.186 38.328 38.460 -0.530 0.000 1.423 259 Y HN -0.206 nan 8.280 nan 0.000 0.532 260 Y N 0.988 121.503 120.300 0.358 0.000 2.632 260 Y HA 0.133 4.683 4.550 -0.000 0.000 0.336 260 Y C 0.305 176.367 175.900 0.271 0.000 1.237 260 Y CA -0.354 57.969 58.100 0.371 0.000 1.595 260 Y CB -0.085 38.614 38.460 0.398 0.000 1.508 260 Y HN 0.402 nan 8.280 nan 0.000 0.480 261 E N 3.052 123.466 120.200 0.357 0.000 2.259 261 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 261 E C -0.791 175.967 176.600 0.263 0.000 1.027 261 E CA -0.540 56.035 56.400 0.293 0.000 0.838 261 E CB 0.866 30.823 29.700 0.429 0.000 1.066 261 E HN 0.434 nan 8.360 nan 0.000 0.401 262 V N 1.555 121.589 119.914 0.199 0.000 3.158 262 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 262 V C -0.494 175.674 176.094 0.124 0.000 1.181 262 V CA -1.007 61.390 62.300 0.163 0.000 1.054 262 V CB 1.684 33.595 31.823 0.147 0.000 1.085 262 V HN 0.621 nan 8.190 nan 0.000 0.446 263 I N 1.561 122.185 120.570 0.091 0.000 2.418 263 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 263 I C -0.806 175.322 176.117 0.019 0.000 1.008 263 I CA -0.436 60.911 61.300 0.077 0.000 1.104 263 I CB 1.898 39.953 38.000 0.092 0.000 1.264 263 I HN 0.508 nan 8.210 nan 0.000 0.438 264 I N 6.684 127.270 120.570 0.027 0.000 2.342 264 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 264 I C 1.119 177.271 176.117 0.060 0.000 1.010 264 I CA -0.228 61.055 61.300 -0.028 0.000 1.308 264 I CB 1.614 39.580 38.000 -0.057 0.000 1.400 264 I HN 0.492 nan 8.210 nan 0.000 0.488 265 V N 2.836 122.756 119.914 0.010 0.000 3.661 265 V HA 0.401 4.521 4.120 -0.000 0.000 0.271 265 V C 0.531 176.649 176.094 0.040 0.000 1.315 265 V CA 0.074 62.409 62.300 0.058 0.000 1.072 265 V CB -0.091 31.740 31.823 0.014 0.000 0.830 265 V HN 0.861 nan 8.190 nan 0.000 0.443 266 R N -0.392 120.055 120.500 -0.088 0.000 2.634 266 R HA 0.680 5.020 4.340 -0.000 0.000 0.263 266 R C -2.481 173.623 176.300 -0.327 0.000 1.060 266 R CA -0.361 55.605 56.100 -0.223 0.000 0.898 266 R CB 2.647 32.613 30.300 -0.556 0.000 1.253 266 R HN 0.056 nan 8.270 nan 0.000 0.461 267 V N 2.616 122.292 119.914 -0.396 0.000 2.638 267 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 267 V C -0.840 175.160 176.094 -0.157 0.000 1.052 267 V CA -0.741 61.355 62.300 -0.341 0.000 0.885 267 V CB 2.050 33.506 31.823 -0.611 0.000 0.999 267 V HN 0.794 nan 8.190 nan 0.000 0.424 268 E N 4.196 124.357 120.200 -0.065 0.000 2.288 268 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 268 E C -1.524 175.071 176.600 -0.009 0.000 0.885 268 E CA -0.871 55.514 56.400 -0.025 0.000 0.767 268 E CB 2.760 32.477 29.700 0.028 0.000 1.220 268 E HN 0.367 nan 8.360 nan 0.000 0.427 269 I N 3.120 123.692 120.570 0.005 0.000 2.420 269 I HA 0.206 4.376 4.170 -0.000 0.000 0.282 269 I C -0.222 175.924 176.117 0.049 0.000 1.019 269 I CA -0.693 60.626 61.300 0.032 0.000 1.130 269 I CB 0.554 38.567 38.000 0.022 0.000 1.262 269 I HN 0.592 nan 8.210 nan 0.000 0.454 270 N N 5.103 123.847 118.700 0.073 0.000 2.738 270 N HA -0.200 4.539 4.740 -0.000 0.000 0.249 270 N C 1.230 176.767 175.510 0.046 0.000 1.047 270 N CA 1.349 54.443 53.050 0.072 0.000 0.707 270 N CB -0.763 37.771 38.487 0.079 0.000 0.937 270 N HN 1.106 nan 8.380 nan 0.000 0.545 271 G N -1.022 107.801 108.800 0.038 0.000 2.245 271 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 271 G C -0.018 174.884 174.900 0.004 0.000 0.985 271 G CA 0.746 45.861 45.100 0.025 0.000 0.625 271 G HN 0.723 nan 8.290 nan 0.000 0.536 272 Q N 1.096 120.899 119.800 0.004 0.000 2.294 272 Q HA 0.438 4.778 4.340 -0.000 0.000 0.257 272 Q C -0.411 175.574 176.000 -0.024 0.000 0.955 272 Q CA -0.607 55.190 55.803 -0.011 0.000 0.936 272 Q CB 0.595 29.330 28.738 -0.005 0.000 1.188 272 Q HN 0.226 nan 8.270 nan 0.000 0.420 273 D N 3.807 124.181 120.400 -0.042 0.000 2.450 273 D HA -0.093 4.547 4.640 -0.000 0.000 0.247 273 D C 0.669 176.957 176.300 -0.020 0.000 1.162 273 D CA 0.025 53.993 54.000 -0.055 0.000 0.879 273 D CB 0.887 41.643 40.800 -0.072 0.000 1.163 273 D HN 0.638 nan 8.370 nan 0.000 0.472 274 L N 4.319 125.543 121.223 0.002 0.000 2.265 274 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 274 L C 1.417 178.322 176.870 0.057 0.000 1.117 274 L CA 1.164 56.028 54.840 0.040 0.000 0.782 274 L CB -0.783 41.327 42.059 0.084 0.000 0.914 274 L HN 0.775 nan 8.230 nan 0.000 0.441 275 K N -0.335 120.099 120.400 0.057 0.000 3.148 275 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 275 K C -0.288 176.312 176.600 0.001 0.000 0.996 275 K CA 0.516 56.816 56.287 0.022 0.000 0.737 275 K CB -0.958 31.536 32.500 -0.010 0.000 1.308 275 K HN 0.369 nan 8.250 nan 0.000 0.470 276 M N 0.227 119.830 119.600 0.006 0.000 2.654 276 M HA 0.185 4.665 4.480 -0.000 0.000 0.310 276 M C 0.217 176.348 176.300 -0.281 0.000 1.211 276 M CA -0.883 54.322 55.300 -0.159 0.000 0.947 276 M CB 0.903 33.354 32.600 -0.248 0.000 1.647 276 M HN 0.065 nan 8.290 nan 0.000 0.481 277 D N 1.184 121.422 120.400 -0.269 0.000 2.434 277 D HA -0.013 4.626 4.640 -0.000 0.000 0.252 277 D C 1.110 177.163 176.300 -0.413 0.000 1.185 277 D CA -0.139 53.719 54.000 -0.237 0.000 0.886 277 D CB 0.991 41.688 40.800 -0.172 0.000 1.148 277 D HN 0.844 nan 8.370 nan 0.000 0.483 278 c N 3.712 122.140 118.600 -0.288 0.000 2.409 278 c HA -0.054 4.516 4.570 -0.000 0.000 0.288 278 c C 2.214 176.200 174.090 -0.173 0.000 1.395 278 c CA 0.170 56.347 56.329 -0.254 0.000 1.792 278 c CB -0.818 41.724 42.510 0.053 0.000 1.847 278 c HN 0.703 nan 8.230 nan 0.000 0.534 279 K N 0.852 121.174 120.400 -0.129 0.000 2.211 279 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 279 K C 2.170 178.748 176.600 -0.038 0.000 1.050 279 K CA 1.300 57.580 56.287 -0.011 0.000 0.945 279 K CB -0.139 32.376 32.500 0.025 0.000 0.732 279 K HN 0.523 nan 8.250 nan 0.000 0.451 280 E N -0.089 119.987 120.200 -0.206 0.000 2.153 280 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 280 E C 1.768 178.358 176.600 -0.018 0.000 0.988 280 E CA 1.265 57.567 56.400 -0.163 0.000 0.811 280 E CB -0.242 29.295 29.700 -0.271 0.000 0.746 280 E HN 0.567 nan 8.360 nan 0.000 0.466 281 Y N 0.755 121.079 120.300 0.040 0.000 2.421 281 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 281 Y C 1.399 177.320 175.900 0.035 0.000 1.136 281 Y CA 0.320 58.436 58.100 0.028 0.000 1.255 281 Y CB 0.153 38.615 38.460 0.003 0.000 0.991 281 Y HN 0.006 nan 8.280 nan 0.000 0.552 282 N N -0.931 117.884 118.700 0.193 0.000 2.401 282 N HA -0.001 4.739 4.740 -0.000 0.000 0.264 282 N C -1.239 174.343 175.510 0.121 0.000 1.238 282 N CA -0.075 53.065 53.050 0.149 0.000 0.889 282 N CB 0.286 38.877 38.487 0.172 0.000 1.196 282 N HN 0.201 nan 8.380 nan 0.000 0.511 283 Y N 2.738 122.984 120.300 -0.090 0.000 2.385 283 Y HA 0.188 4.738 4.550 -0.000 0.000 0.341 283 Y C 0.489 176.247 175.900 -0.237 0.000 0.965 283 Y CA -1.209 56.702 58.100 -0.316 0.000 1.180 283 Y CB 0.604 38.859 38.460 -0.343 0.000 1.139 283 Y HN -0.005 nan 8.280 nan 0.000 0.502 284 D N 3.715 123.673 120.400 -0.736 0.000 2.340 284 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 284 D C -0.592 175.704 176.300 -0.007 0.000 1.081 284 D CA 0.065 53.734 54.000 -0.552 0.000 0.842 284 D CB 0.013 40.534 40.800 -0.465 0.000 0.934 284 D HN 0.621 nan 8.370 nan 0.000 0.511 285 K N -2.679 117.696 120.400 -0.041 0.000 2.772 285 K HA 0.526 4.846 4.320 -0.000 0.000 0.292 285 K C -1.662 174.924 176.600 -0.024 0.000 1.049 285 K CA -0.865 55.454 56.287 0.052 0.000 0.846 285 K CB 0.725 33.249 32.500 0.039 0.000 1.514 285 K HN -0.179 nan 8.250 nan 0.000 0.373 286 S N 0.912 116.622 115.700 0.016 0.000 2.594 286 S HA 0.686 5.156 4.470 -0.000 0.000 0.296 286 S C -0.638 173.960 174.600 -0.003 0.000 1.124 286 S CA -0.847 57.352 58.200 -0.002 0.000 1.011 286 S CB 0.630 63.855 63.200 0.041 0.000 1.016 286 S HN 0.578 nan 8.310 nan 0.000 0.485 287 I N -0.708 119.840 120.570 -0.037 0.000 2.934 287 I HA 0.793 4.963 4.170 -0.000 0.000 0.306 287 I C -1.296 174.881 176.117 0.099 0.000 1.110 287 I CA -1.272 60.040 61.300 0.020 0.000 1.019 287 I CB 1.866 39.788 38.000 -0.130 0.000 1.227 287 I HN 0.256 nan 8.210 nan 0.000 0.434 288 V N 2.714 122.757 119.914 0.214 0.000 2.350 288 V HA 0.395 4.515 4.120 -0.000 0.000 0.276 288 V C -0.960 175.306 176.094 0.287 0.000 1.028 288 V CA 0.107 62.554 62.300 0.246 0.000 0.860 288 V CB 0.875 32.848 31.823 0.249 0.000 0.990 288 V HN 0.752 nan 8.190 nan 0.000 0.453 289 D N 2.938 123.457 120.400 0.199 0.000 2.476 289 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 289 D C 1.006 177.383 176.300 0.129 0.000 1.291 289 D CA -0.127 53.972 54.000 0.165 0.000 0.939 289 D CB 1.984 42.851 40.800 0.111 0.000 1.221 289 D HN 0.450 nan 8.370 nan 0.000 0.567 290 S N 1.406 117.173 115.700 0.111 0.000 2.515 290 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 290 S C 1.778 176.416 174.600 0.063 0.000 0.987 290 S CA 0.503 58.753 58.200 0.084 0.000 0.936 290 S CB 0.103 63.323 63.200 0.034 0.000 0.766 290 S HN 0.409 nan 8.310 nan 0.000 0.528 291 G N 0.310 109.137 108.800 0.044 0.000 3.088 291 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 291 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 291 G C 0.043 174.957 174.900 0.023 0.000 1.173 291 G CA 0.013 45.117 45.100 0.006 0.000 0.779 291 G HN 0.474 nan 8.290 nan 0.000 0.540 292 T N -0.534 114.051 114.554 0.051 0.000 2.861 292 T HA 0.375 4.725 4.350 -0.000 0.000 0.287 292 T C 1.118 175.854 174.700 0.060 0.000 1.003 292 T CA -0.413 61.714 62.100 0.046 0.000 0.977 292 T CB 2.099 70.990 68.868 0.038 0.000 0.996 292 T HN -0.056 nan 8.240 nan 0.000 0.448 293 T N 2.808 117.393 114.554 0.051 0.000 2.698 293 T HA -0.000 4.350 4.350 -0.000 0.000 0.260 293 T C 1.106 175.838 174.700 0.053 0.000 1.044 293 T CA 0.932 63.069 62.100 0.062 0.000 1.149 293 T CB -0.107 68.789 68.868 0.048 0.000 0.864 293 T HN 0.427 nan 8.240 nan 0.000 0.419 294 N N 1.351 120.065 118.700 0.024 0.000 2.381 294 N HA 0.327 5.067 4.740 -0.000 0.000 0.254 294 N C -0.647 174.866 175.510 0.004 0.000 1.264 294 N CA -0.648 52.402 53.050 0.000 0.000 0.942 294 N CB 0.214 38.678 38.487 -0.038 0.000 1.190 294 N HN 0.111 nan 8.380 nan 0.000 0.495 295 L N 0.958 122.173 121.223 -0.014 0.000 2.283 295 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 295 L C -0.254 176.604 176.870 -0.021 0.000 1.073 295 L CA -0.005 54.832 54.840 -0.005 0.000 0.822 295 L CB -0.080 41.973 42.059 -0.011 0.000 1.186 295 L HN 0.332 nan 8.230 nan 0.000 0.436 296 R N 6.007 126.497 120.500 -0.017 0.000 2.393 296 R HA 0.685 5.025 4.340 -0.000 0.000 0.310 296 R C -1.202 175.096 176.300 -0.003 0.000 0.968 296 R CA -0.728 55.352 56.100 -0.033 0.000 0.867 296 R CB 1.387 31.652 30.300 -0.059 0.000 1.124 296 R HN 0.627 nan 8.270 nan 0.000 0.450 297 L N 3.686 124.934 121.223 0.041 0.000 2.354 297 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 297 L C -2.320 174.605 176.870 0.091 0.000 1.005 297 L CA -2.767 52.132 54.840 0.098 0.000 0.819 297 L CB 2.133 44.312 42.059 0.200 0.000 1.311 297 L HN 0.263 nan 8.230 nan 0.000 0.423 298 P HA -0.033 nan 4.420 nan 0.000 0.265 298 P C 0.315 177.701 177.300 0.143 0.000 1.187 298 P CA 0.034 63.182 63.100 0.081 0.000 0.766 298 P CB 0.654 32.423 31.700 0.116 0.000 0.820 299 K N 4.280 124.747 120.400 0.112 0.000 2.066 299 K HA -0.328 3.992 4.320 -0.000 0.000 0.221 299 K C 1.771 178.485 176.600 0.190 0.000 1.056 299 K CA 2.377 58.753 56.287 0.147 0.000 0.950 299 K CB -0.238 32.324 32.500 0.103 0.000 0.726 299 K HN 0.252 nan 8.250 nan 0.000 0.456 300 K N -0.051 120.431 120.400 0.136 0.000 2.057 300 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 300 K C 1.897 178.560 176.600 0.105 0.000 1.049 300 K CA 1.598 57.942 56.287 0.094 0.000 0.931 300 K CB 0.084 32.609 32.500 0.041 0.000 0.714 300 K HN 0.106 nan 8.250 nan 0.000 0.440 301 V N 0.851 120.853 119.914 0.145 0.000 2.379 301 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 301 V C 1.982 178.169 176.094 0.156 0.000 1.044 301 V CA 1.604 64.006 62.300 0.170 0.000 1.036 301 V CB -0.623 31.344 31.823 0.240 0.000 0.664 301 V HN 0.315 nan 8.190 nan 0.000 0.453 302 F N 1.673 121.661 119.950 0.063 0.000 2.095 302 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 302 F C 2.374 178.210 175.800 0.060 0.000 1.104 302 F CA 2.201 60.238 58.000 0.062 0.000 1.232 302 F CB -0.288 38.748 39.000 0.061 0.000 0.987 302 F HN 0.227 nan 8.300 nan 0.000 0.475 303 E N 0.227 120.441 120.200 0.024 0.000 2.077 303 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 303 E C 2.371 178.883 176.600 -0.146 0.000 0.989 303 E CA 1.109 57.457 56.400 -0.087 0.000 0.800 303 E CB -0.483 29.245 29.700 0.048 0.000 0.746 303 E HN 0.515 nan 8.360 nan 0.000 0.452 304 A N 1.488 124.265 122.820 -0.071 0.000 1.898 304 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 304 A C 2.396 179.920 177.584 -0.100 0.000 1.181 304 A CA 1.530 53.529 52.037 -0.063 0.000 0.620 304 A CB -0.597 18.401 19.000 -0.002 0.000 0.819 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 A N -0.511 122.242 122.820 -0.112 0.000 1.902 305 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 305 A C 2.220 179.694 177.584 -0.184 0.000 1.181 305 A CA 1.790 53.757 52.037 -0.117 0.000 0.623 305 A CB -0.948 18.001 19.000 -0.085 0.000 0.818 305 A HN 0.382 nan 8.150 nan 0.000 0.443 306 V N 0.223 119.929 119.914 -0.347 0.000 2.343 306 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 306 V C 2.440 178.270 176.094 -0.440 0.000 1.051 306 V CA 2.349 64.394 62.300 -0.425 0.000 1.036 306 V CB -0.697 30.760 31.823 -0.610 0.000 0.654 306 V HN 0.547 nan 8.190 nan 0.000 0.451 307 K N -0.096 120.110 120.400 -0.322 0.000 2.063 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 307 K C 2.514 178.990 176.600 -0.206 0.000 1.048 307 K CA 1.735 57.866 56.287 -0.260 0.000 0.928 307 K CB -0.378 32.021 32.500 -0.168 0.000 0.713 307 K HN 0.403 nan 8.250 nan 0.000 0.442 308 S N 0.943 116.553 115.700 -0.150 0.000 2.368 308 S HA -0.053 4.416 4.470 -0.000 0.000 0.224 308 S C 1.931 176.492 174.600 -0.066 0.000 1.029 308 S CA 0.767 58.914 58.200 -0.088 0.000 0.988 308 S CB -0.144 63.024 63.200 -0.053 0.000 0.838 308 S HN 0.185 nan 8.310 nan 0.000 0.462 309 I N 1.045 121.573 120.570 -0.070 0.000 2.315 309 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 309 I C 2.531 178.651 176.117 0.004 0.000 1.117 309 I CA 1.117 62.449 61.300 0.053 0.000 1.404 309 I CB -0.223 37.886 38.000 0.181 0.000 1.071 309 I HN 0.257 nan 8.210 nan 0.000 0.419 310 K N 0.879 121.102 120.400 -0.295 0.000 2.057 310 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 310 K C 2.322 178.862 176.600 -0.099 0.000 1.050 310 K CA 1.421 57.516 56.287 -0.320 0.000 0.935 310 K CB -0.244 31.905 32.500 -0.585 0.000 0.715 310 K HN 0.285 nan 8.250 nan 0.000 0.439 311 A N 1.514 124.270 122.820 -0.106 0.000 1.908 311 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 311 A C 2.349 179.920 177.584 -0.021 0.000 1.181 311 A CA 1.998 54.000 52.037 -0.059 0.000 0.627 311 A CB -0.711 18.253 19.000 -0.059 0.000 0.818 311 A HN 0.351 nan 8.150 nan 0.000 0.445 312 A N -0.084 122.738 122.820 0.004 0.000 1.969 312 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 312 A C 2.159 179.751 177.584 0.013 0.000 1.169 312 A CA 1.936 53.989 52.037 0.028 0.000 0.635 312 A CB -0.599 18.445 19.000 0.073 0.000 0.810 312 A HN 1.035 nan 8.150 nan 0.000 0.445 313 S N -0.235 115.474 115.700 0.015 0.000 2.582 313 S HA 0.080 4.550 4.470 -0.000 0.000 0.234 313 S C 1.399 175.990 174.600 -0.016 0.000 0.961 313 S CA 0.616 58.777 58.200 -0.065 0.000 0.953 313 S CB -0.407 62.688 63.200 -0.174 0.000 0.800 313 S HN 0.769 nan 8.310 nan 0.000 0.471 314 S N 2.150 117.844 115.700 -0.010 0.000 2.462 314 S HA -0.192 4.278 4.470 -0.000 0.000 0.243 314 S C 1.867 176.432 174.600 -0.058 0.000 1.003 314 S CA 1.508 59.692 58.200 -0.025 0.000 0.970 314 S CB -1.632 61.549 63.200 -0.031 0.000 0.762 314 S HN 0.782 nan 8.310 nan 0.000 0.510 315 T N -1.220 113.296 114.554 -0.064 0.000 3.025 315 T HA 0.110 4.460 4.350 -0.000 0.000 0.270 315 T C 0.380 175.016 174.700 -0.106 0.000 1.126 315 T CA 0.576 62.633 62.100 -0.071 0.000 1.105 315 T CB -0.369 68.465 68.868 -0.057 0.000 0.884 315 T HN 0.611 nan 8.240 nan 0.000 0.522 316 E N 0.384 120.484 120.200 -0.166 0.000 2.275 316 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 316 E C -1.050 175.203 176.600 -0.580 0.000 0.882 316 E CA -1.020 55.175 56.400 -0.342 0.000 0.758 316 E CB 1.408 30.917 29.700 -0.319 0.000 1.195 316 E HN -0.031 nan 8.360 nan 0.000 0.419 317 K N 2.422 122.485 120.400 -0.563 0.000 2.159 317 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 317 K C -0.835 175.383 176.600 -0.637 0.000 0.975 317 K CA -0.370 55.662 56.287 -0.424 0.000 0.865 317 K CB 0.707 33.111 32.500 -0.160 0.000 1.087 317 K HN 0.346 nan 8.250 nan 0.000 0.446 318 F N 2.632 122.666 119.950 0.140 0.000 2.561 318 F HA 0.393 4.920 4.527 -0.000 0.000 0.321 318 F C -1.545 174.346 175.800 0.151 0.000 1.065 318 F CA -2.100 55.897 58.000 -0.005 0.000 0.934 318 F CB 1.204 39.998 39.000 -0.343 0.000 1.215 318 F HN 0.364 nan 8.300 nan 0.000 0.471 319 P HA 0.022 nan 4.420 nan 0.000 0.270 319 P C -0.102 177.406 177.300 0.347 0.000 1.223 319 P CA -0.046 63.193 63.100 0.232 0.000 0.785 319 P CB 1.065 32.852 31.700 0.146 0.000 0.923 320 D N 1.799 122.383 120.400 0.305 0.000 2.149 320 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 320 D C 2.162 178.640 176.300 0.297 0.000 0.990 320 D CA 1.881 56.087 54.000 0.344 0.000 0.839 320 D CB -0.800 40.135 40.800 0.225 0.000 0.948 320 D HN 0.639 nan 8.370 nan 0.000 0.460 321 G N 0.266 109.195 108.800 0.214 0.000 2.462 321 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 321 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 321 G C 1.423 176.423 174.900 0.166 0.000 1.121 321 G CA 0.420 45.621 45.100 0.169 0.000 0.758 321 G HN 0.260 nan 8.290 nan 0.000 0.559 322 F N 0.351 120.301 119.950 0.000 0.000 2.084 322 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 322 F C 2.256 177.958 175.800 -0.162 0.000 1.111 322 F CA 1.070 58.970 58.000 -0.167 0.000 1.224 322 F CB -0.455 38.299 39.000 -0.409 0.000 0.991 322 F HN 0.209 nan 8.300 nan 0.000 0.471 323 W N 0.676 121.911 121.300 -0.107 0.000 2.468 323 W HA -0.038 4.622 4.660 -0.000 0.000 0.262 323 W C 1.754 178.341 176.519 0.113 0.000 1.241 323 W CA 0.425 57.620 57.345 -0.251 0.000 1.232 323 W CB -0.473 28.936 29.460 -0.085 0.000 1.124 323 W HN 0.027 nan 8.180 nan 0.000 0.597 324 L N 0.332 121.726 121.223 0.286 0.000 2.591 324 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 324 L C 1.942 178.920 176.870 0.180 0.000 1.133 324 L CA 0.618 55.615 54.840 0.261 0.000 0.880 324 L CB -0.936 41.236 42.059 0.187 0.000 1.033 324 L HN 0.237 nan 8.230 nan 0.000 0.450 325 G N 0.425 109.311 108.800 0.143 0.000 2.166 325 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 325 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 325 G C 0.754 175.688 174.900 0.057 0.000 0.986 325 G CA 0.822 45.973 45.100 0.086 0.000 0.683 325 G HN 0.505 nan 8.290 nan 0.000 0.527 326 E N -0.449 119.791 120.200 0.067 0.000 2.162 326 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 326 E C 1.484 178.125 176.600 0.069 0.000 0.953 326 E CA 0.890 57.328 56.400 0.065 0.000 0.849 326 E CB 0.060 29.802 29.700 0.070 0.000 0.810 326 E HN 0.842 nan 8.360 nan 0.000 0.470 327 Q N 1.289 121.143 119.800 0.090 0.000 2.257 327 Q HA 0.450 4.790 4.340 -0.000 0.000 0.262 327 Q C -0.501 175.584 176.000 0.142 0.000 0.997 327 Q CA -1.069 54.792 55.803 0.097 0.000 0.873 327 Q CB 1.483 30.275 28.738 0.090 0.000 1.312 327 Q HN -0.028 nan 8.270 nan 0.000 0.450 328 L N -0.218 121.064 121.223 0.098 0.000 2.439 328 L HA 0.746 5.086 4.340 -0.000 0.000 0.259 328 L C -0.575 176.305 176.870 0.017 0.000 1.129 328 L CA -0.719 54.182 54.840 0.103 0.000 0.803 328 L CB 0.809 42.895 42.059 0.045 0.000 1.161 328 L HN 0.477 nan 8.230 nan 0.000 0.462 329 V N -0.164 119.708 119.914 -0.069 0.000 2.735 329 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 329 V C -0.464 175.391 176.094 -0.400 0.000 1.061 329 V CA -0.298 61.771 62.300 -0.383 0.000 0.913 329 V CB 1.767 33.101 31.823 -0.816 0.000 1.005 329 V HN 1.082 nan 8.190 nan 0.000 0.428 330 c N 3.400 121.692 118.600 -0.514 0.000 2.707 330 c HA 0.742 5.312 4.570 -0.000 0.000 0.313 330 c C -0.937 172.878 174.090 -0.460 0.000 1.209 330 c CA -0.891 55.251 56.329 -0.313 0.000 1.635 330 c CB 1.910 44.329 42.510 -0.152 0.000 2.206 330 c HN 0.871 nan 8.230 nan 0.000 0.485 331 W N 0.835 122.153 121.300 0.031 0.000 3.033 331 W HA 0.408 5.068 4.660 -0.000 0.000 0.336 331 W C -0.245 176.281 176.519 0.012 0.000 1.173 331 W CA -0.425 56.931 57.345 0.019 0.000 1.185 331 W CB 1.236 30.700 29.460 0.007 0.000 1.425 331 W HN 0.725 nan 8.180 nan 0.000 0.536 332 Q N 1.597 121.539 119.800 0.237 0.000 2.386 332 Q HA 0.275 4.615 4.340 -0.000 0.000 0.282 332 Q C 0.406 176.488 176.000 0.136 0.000 1.050 332 Q CA 0.196 56.080 55.803 0.135 0.000 0.918 332 Q CB 0.899 29.699 28.738 0.103 0.000 1.266 332 Q HN 0.467 nan 8.270 nan 0.000 0.423 333 A N 2.998 125.872 122.820 0.091 0.000 2.583 333 A HA 0.252 4.572 4.320 -0.000 0.000 0.249 333 A C 1.249 178.881 177.584 0.079 0.000 1.035 333 A CA 0.894 52.978 52.037 0.078 0.000 0.777 333 A CB -1.023 18.002 19.000 0.042 0.000 0.942 333 A HN 1.395 nan 8.150 nan 0.000 0.516 334 G N 1.798 110.656 108.800 0.097 0.000 2.205 334 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 334 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 334 G C 0.946 175.885 174.900 0.065 0.000 0.980 334 G CA 1.329 46.484 45.100 0.091 0.000 0.632 334 G HN 2.188 nan 8.290 nan 0.000 0.533 335 T N -1.154 113.427 114.554 0.045 0.000 3.122 335 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 335 T C 0.949 175.493 174.700 -0.260 0.000 1.067 335 T CA 0.950 63.032 62.100 -0.029 0.000 0.966 335 T CB 0.081 68.973 68.868 0.040 0.000 1.002 335 T HN 0.415 nan 8.240 nan 0.000 0.542 336 T N 5.945 120.268 114.554 -0.385 0.000 2.800 336 T HA 0.124 4.474 4.350 -0.000 0.000 0.283 336 T C -2.024 172.002 174.700 -1.123 0.000 0.999 336 T CA -0.521 60.927 62.100 -1.087 0.000 1.176 336 T CB 0.616 68.695 68.868 -1.315 0.000 0.973 336 T HN 0.279 nan 8.240 nan 0.000 0.519 337 P HA 0.098 nan 4.420 nan 0.000 0.225 337 P C 0.342 177.476 177.300 -0.277 0.000 1.768 337 P CA -0.351 62.428 63.100 -0.536 0.000 0.943 337 P CB -0.342 31.117 31.700 -0.401 0.000 1.936 338 W N 2.215 123.437 121.300 -0.129 0.000 2.290 338 W HA -0.309 4.351 4.660 -0.000 0.000 0.311 338 W C 2.166 178.747 176.519 0.104 0.000 1.238 338 W CA 1.677 59.007 57.345 -0.026 0.000 1.255 338 W CB -1.616 27.811 29.460 -0.056 0.000 1.145 338 W HN 0.292 nan 8.180 nan 0.000 0.506 339 N N 1.618 120.484 118.700 0.278 0.000 2.348 339 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 339 N C 1.394 176.978 175.510 0.122 0.000 1.019 339 N CA 2.069 55.226 53.050 0.178 0.000 0.880 339 N CB -1.033 37.503 38.487 0.081 0.000 0.965 339 N HN 0.450 nan 8.380 nan 0.000 0.437 340 I N -4.296 116.321 120.570 0.078 0.000 3.059 340 I HA 0.231 4.401 4.170 -0.000 0.000 0.270 340 I C -0.389 175.694 176.117 -0.055 0.000 1.238 340 I CA -0.151 61.128 61.300 -0.035 0.000 1.478 340 I CB -0.251 37.662 38.000 -0.144 0.000 1.097 340 I HN -0.161 nan 8.210 nan 0.000 0.455 341 F N 3.975 124.028 119.950 0.170 0.000 2.385 341 F HA 0.511 5.038 4.527 -0.000 0.000 0.336 341 F C -1.956 174.005 175.800 0.269 0.000 1.100 341 F CA -2.553 55.610 58.000 0.272 0.000 1.116 341 F CB 0.514 39.683 39.000 0.281 0.000 1.166 341 F HN -0.115 nan 8.300 nan 0.000 0.511 342 P HA 0.235 nan 4.420 nan 0.000 0.279 342 P C -0.877 176.666 177.300 0.404 0.000 1.252 342 P CA -0.318 62.987 63.100 0.341 0.000 0.811 342 P CB 1.705 33.555 31.700 0.250 0.000 1.035 343 V N -0.345 119.732 119.914 0.272 0.000 2.904 343 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 343 V C 0.154 176.374 176.094 0.210 0.000 1.067 343 V CA -0.619 61.834 62.300 0.256 0.000 1.044 343 V CB 0.452 32.370 31.823 0.158 0.000 1.050 343 V HN 0.309 nan 8.190 nan 0.000 0.475 344 I N 2.472 123.159 120.570 0.195 0.000 2.436 344 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 344 I C -0.092 176.044 176.117 0.031 0.000 1.010 344 I CA -0.143 61.210 61.300 0.088 0.000 1.098 344 I CB 2.006 40.035 38.000 0.049 0.000 1.266 344 I HN 0.696 nan 8.210 nan 0.000 0.434 345 S N 7.061 122.747 115.700 -0.023 0.000 2.449 345 S HA 0.631 5.101 4.470 -0.000 0.000 0.310 345 S C -0.457 174.058 174.600 -0.142 0.000 1.096 345 S CA -0.602 57.534 58.200 -0.107 0.000 1.095 345 S CB 1.275 64.407 63.200 -0.114 0.000 1.007 345 S HN 0.352 nan 8.310 nan 0.000 0.474 346 L N 3.817 124.885 121.223 -0.259 0.000 2.298 346 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 346 L C -1.283 175.341 176.870 -0.410 0.000 1.013 346 L CA -0.776 53.893 54.840 -0.284 0.000 0.824 346 L CB 0.656 42.527 42.059 -0.313 0.000 1.221 346 L HN 0.601 nan 8.230 nan 0.000 0.418 347 Y N 3.916 123.954 120.300 -0.437 0.000 2.316 347 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 347 Y C 0.169 175.767 175.900 -0.504 0.000 1.083 347 Y CA -0.219 57.591 58.100 -0.483 0.000 1.206 347 Y CB 1.069 39.294 38.460 -0.391 0.000 1.195 347 Y HN 0.372 nan 8.280 nan 0.000 0.497 348 L N 4.096 124.931 121.223 -0.646 0.000 2.342 348 L HA 0.489 4.828 4.340 -0.000 0.000 0.271 348 L C -0.005 176.643 176.870 -0.370 0.000 1.008 348 L CA -1.132 53.358 54.840 -0.583 0.000 0.818 348 L CB 1.813 43.336 42.059 -0.894 0.000 1.296 348 L HN 0.603 nan 8.230 nan 0.000 0.427 349 M N 1.365 120.900 119.600 -0.107 0.000 2.248 349 M HA 0.217 4.697 4.480 -0.000 0.000 0.345 349 M C 0.447 176.853 176.300 0.177 0.000 1.243 349 M CA 0.336 55.662 55.300 0.044 0.000 1.090 349 M CB 0.702 33.348 32.600 0.077 0.000 1.683 349 M HN 0.715 nan 8.290 nan 0.000 0.450 350 G N 3.169 112.124 108.800 0.259 0.000 2.537 350 G HA2 0.235 4.195 3.960 -0.000 0.000 0.297 350 G HA3 0.235 4.195 3.960 -0.000 0.000 0.297 350 G C 0.008 175.076 174.900 0.279 0.000 1.310 350 G CA -0.422 44.925 45.100 0.411 0.000 1.027 350 G HN 0.893 nan 8.290 nan 0.000 0.505 351 E N -1.550 118.805 120.200 0.258 0.000 2.385 351 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 351 E C 0.427 177.100 176.600 0.121 0.000 1.013 351 E CA 0.035 56.530 56.400 0.160 0.000 0.866 351 E CB 0.503 30.271 29.700 0.114 0.000 0.832 351 E HN 0.072 nan 8.360 nan 0.000 0.500 352 V N 1.912 121.912 119.914 0.143 0.000 2.644 352 V HA 0.066 4.186 4.120 -0.000 0.000 0.295 352 V C 0.423 176.581 176.094 0.108 0.000 1.053 352 V CA -0.454 61.911 62.300 0.110 0.000 0.987 352 V CB 1.708 33.600 31.823 0.115 0.000 1.006 352 V HN 0.071 nan 8.190 nan 0.000 0.472 353 T N 4.966 119.568 114.554 0.080 0.000 2.908 353 T HA 0.023 4.372 4.350 -0.000 0.000 0.301 353 T C 0.903 175.649 174.700 0.078 0.000 1.019 353 T CA 0.256 62.398 62.100 0.071 0.000 1.152 353 T CB -0.248 68.651 68.868 0.052 0.000 0.966 353 T HN 0.826 nan 8.240 nan 0.000 0.540 354 N N 1.046 119.792 118.700 0.076 0.000 2.714 354 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 354 N C -0.135 175.436 175.510 0.102 0.000 1.117 354 N CA 0.922 54.018 53.050 0.077 0.000 0.719 354 N CB -0.676 37.847 38.487 0.061 0.000 1.081 354 N HN 0.807 nan 8.380 nan 0.000 0.557 355 Q N 0.401 120.278 119.800 0.129 0.000 2.353 355 Q HA 0.573 4.912 4.340 -0.000 0.000 0.268 355 Q C -0.618 175.508 176.000 0.210 0.000 1.045 355 Q CA -0.527 55.379 55.803 0.172 0.000 0.811 355 Q CB 1.553 30.405 28.738 0.189 0.000 1.305 355 Q HN 0.307 nan 8.270 nan 0.000 0.447 356 S N 2.216 118.060 115.700 0.239 0.000 2.661 356 S HA 0.862 5.332 4.470 -0.000 0.000 0.285 356 S C -0.921 173.852 174.600 0.288 0.000 1.138 356 S CA -0.726 57.609 58.200 0.225 0.000 0.855 356 S CB 1.207 64.499 63.200 0.152 0.000 1.136 356 S HN 0.587 nan 8.310 nan 0.000 0.484 357 F N -1.155 118.796 119.950 0.002 0.000 2.675 357 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 357 F C -0.662 174.922 175.800 -0.360 0.000 1.106 357 F CA -1.289 56.558 58.000 -0.255 0.000 0.970 357 F CB 1.389 39.980 39.000 -0.681 0.000 1.385 357 F HN 0.968 nan 8.300 nan 0.000 0.489 358 R N 1.845 122.080 120.500 -0.442 0.000 2.795 358 R HA 0.833 5.173 4.340 -0.000 0.000 0.275 358 R C -1.622 174.391 176.300 -0.478 0.000 0.981 358 R CA -0.952 54.666 56.100 -0.804 0.000 0.917 358 R CB 2.501 31.955 30.300 -1.409 0.000 1.202 358 R HN 1.006 nan 8.270 nan 0.000 0.469 359 I N -0.761 119.483 120.570 -0.543 0.000 2.474 359 I HA 0.524 4.693 4.170 -0.000 0.000 0.294 359 I C -1.038 174.959 176.117 -0.200 0.000 1.005 359 I CA -0.742 60.305 61.300 -0.421 0.000 1.113 359 I CB 2.539 39.984 38.000 -0.926 0.000 1.289 359 I HN 0.504 nan 8.210 nan 0.000 0.436 360 T N 6.928 121.511 114.554 0.050 0.000 2.807 360 T HA 0.654 5.004 4.350 -0.000 0.000 0.279 360 T C -0.256 174.560 174.700 0.194 0.000 0.993 360 T CA -0.259 61.885 62.100 0.073 0.000 0.970 360 T CB 1.495 70.376 68.868 0.021 0.000 0.950 360 T HN 0.420 nan 8.240 nan 0.000 0.441 361 I N 3.134 123.806 120.570 0.170 0.000 2.493 361 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 361 I C -0.210 176.012 176.117 0.175 0.000 0.998 361 I CA -0.757 60.649 61.300 0.176 0.000 1.137 361 I CB 1.350 39.494 38.000 0.239 0.000 1.310 361 I HN 0.359 nan 8.210 nan 0.000 0.445 362 L N 6.385 127.654 121.223 0.077 0.000 2.365 362 L HA 0.473 4.813 4.340 -0.000 0.000 0.267 362 L C -1.411 175.322 176.870 -0.227 0.000 1.033 362 L CA -1.582 53.265 54.840 0.012 0.000 0.802 362 L CB 0.916 42.944 42.059 -0.052 0.000 1.267 362 L HN 0.386 nan 8.230 nan 0.000 0.457 363 P HA -0.145 nan 4.420 nan 0.000 0.222 363 P C 0.869 177.851 177.300 -0.531 0.000 1.147 363 P CA 1.028 63.506 63.100 -1.036 0.000 0.790 363 P CB 0.305 31.749 31.700 -0.427 0.000 0.780 364 Q N -0.533 118.988 119.800 -0.465 0.000 2.364 364 Q HA -0.153 4.187 4.340 -0.000 0.000 0.209 364 Q C 2.142 178.007 176.000 -0.226 0.000 0.977 364 Q CA 1.431 56.904 55.803 -0.549 0.000 0.885 364 Q CB -0.390 27.916 28.738 -0.719 0.000 0.941 364 Q HN 0.304 nan 8.270 nan 0.000 0.464 365 Q N -1.837 117.855 119.800 -0.179 0.000 2.287 365 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 365 Q C 1.226 177.249 176.000 0.038 0.000 0.946 365 Q CA 0.874 56.655 55.803 -0.036 0.000 0.868 365 Q CB 0.019 28.768 28.738 0.019 0.000 0.967 365 Q HN 0.659 nan 8.270 nan 0.000 0.516 366 Y N -1.181 119.140 120.300 0.035 0.000 2.529 366 Y HA 0.365 4.915 4.550 -0.000 0.000 0.290 366 Y C -0.193 175.715 175.900 0.013 0.000 1.177 366 Y CA -0.155 57.945 58.100 0.001 0.000 1.305 366 Y CB -0.119 38.332 38.460 -0.015 0.000 1.047 366 Y HN -0.157 nan 8.280 nan 0.000 0.522 367 L N 3.062 124.290 121.223 0.008 0.000 2.277 367 L HA 0.427 4.767 4.340 -0.000 0.000 0.284 367 L C -0.016 177.006 176.870 0.253 0.000 1.028 367 L CA -0.652 54.256 54.840 0.112 0.000 0.835 367 L CB 1.305 43.278 42.059 -0.144 0.000 1.215 367 L HN 0.096 nan 8.230 nan 0.000 0.425 368 R N 5.165 125.822 120.500 0.261 0.000 2.234 368 R HA 0.324 4.664 4.340 -0.000 0.000 0.324 368 R C -2.408 174.060 176.300 0.279 0.000 1.054 368 R CA -1.449 54.791 56.100 0.233 0.000 0.912 368 R CB 0.949 31.329 30.300 0.134 0.000 1.030 368 R HN 0.222 nan 8.270 nan 0.000 0.455 369 P HA -0.036 nan 4.420 nan 0.000 0.268 369 P C -1.184 176.101 177.300 -0.025 0.000 1.204 369 P CA -0.129 62.980 63.100 0.015 0.000 0.768 369 P CB 0.953 32.683 31.700 0.049 0.000 0.842 370 V N -0.267 119.589 119.914 -0.097 0.000 2.971 370 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 370 V C -0.522 175.531 176.094 -0.068 0.000 1.130 370 V CA -1.371 60.901 62.300 -0.047 0.000 0.964 370 V CB 2.150 33.967 31.823 -0.010 0.000 1.029 370 V HN 0.222 nan 8.190 nan 0.000 0.427 371 E N 2.000 122.178 120.200 -0.037 0.000 2.316 371 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 371 E C -0.303 176.277 176.600 -0.033 0.000 1.029 371 E CA 0.147 56.528 56.400 -0.032 0.000 0.871 371 E CB 1.056 30.747 29.700 -0.016 0.000 1.022 371 E HN 0.940 nan 8.360 nan 0.000 0.418 372 D N 2.346 122.723 120.400 -0.038 0.000 2.419 372 D HA -0.070 4.570 4.640 -0.000 0.000 0.236 372 D C 0.805 177.091 176.300 -0.023 0.000 1.165 372 D CA 0.037 54.016 54.000 -0.034 0.000 0.882 372 D CB 0.977 41.757 40.800 -0.035 0.000 1.201 372 D HN 0.266 nan 8.370 nan 0.000 0.443 373 V N 2.622 122.524 119.914 -0.020 0.000 2.720 373 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 373 V C 1.846 177.932 176.094 -0.014 0.000 1.082 373 V CA 2.045 64.336 62.300 -0.015 0.000 1.101 373 V CB -0.877 30.939 31.823 -0.012 0.000 0.693 373 V HN 0.680 nan 8.190 nan 0.000 0.479 374 A N -1.558 121.252 122.820 -0.016 0.000 2.387 374 A HA 0.240 4.560 4.320 -0.000 0.000 0.234 374 A C 1.377 178.953 177.584 -0.013 0.000 1.253 374 A CA 0.789 52.818 52.037 -0.014 0.000 0.894 374 A CB -0.287 18.704 19.000 -0.015 0.000 0.963 374 A HN 0.465 nan 8.150 nan 0.000 0.508 375 T N 0.806 115.352 114.554 -0.014 0.000 4.881 375 T HA -0.250 4.100 4.350 -0.000 0.000 0.318 375 T C 0.924 175.617 174.700 -0.012 0.000 1.054 375 T CA 0.995 63.087 62.100 -0.013 0.000 2.138 375 T CB -2.584 66.278 68.868 -0.011 0.000 2.039 375 T HN 1.313 nan 8.240 nan 0.000 0.926 376 S N 0.714 116.407 115.700 -0.013 0.000 2.680 376 S HA 0.073 4.543 4.470 -0.000 0.000 0.249 376 S C 1.048 175.643 174.600 -0.008 0.000 1.358 376 S CA -0.141 58.053 58.200 -0.010 0.000 0.963 376 S CB 0.433 63.626 63.200 -0.011 0.000 0.984 376 S HN 0.574 nan 8.310 nan 0.000 0.584 377 Q N -0.014 119.784 119.800 -0.003 0.000 2.280 377 Q HA 0.198 4.538 4.340 -0.000 0.000 0.201 377 Q C -0.735 175.273 176.000 0.012 0.000 0.890 377 Q CA -0.208 55.595 55.803 0.001 0.000 0.947 377 Q CB 0.001 28.739 28.738 0.001 0.000 1.081 377 Q HN 0.569 nan 8.270 nan 0.000 0.502 378 D N 1.549 121.956 120.400 0.012 0.000 2.362 378 D HA 0.067 4.707 4.640 -0.000 0.000 0.242 378 D C -0.466 175.849 176.300 0.024 0.000 1.132 378 D CA 0.279 54.298 54.000 0.032 0.000 0.907 378 D CB 0.768 41.576 40.800 0.014 0.000 1.195 378 D HN -0.073 nan 8.370 nan 0.000 0.429 379 D N 0.839 121.285 120.400 0.077 0.000 2.317 379 D HA 0.242 4.882 4.640 -0.000 0.000 0.234 379 D C -0.388 175.885 176.300 -0.045 0.000 1.112 379 D CA -0.175 53.839 54.000 0.022 0.000 0.840 379 D CB 0.590 41.500 40.800 0.184 0.000 1.078 379 D HN 0.176 nan 8.370 nan 0.000 0.486 380 c N 2.664 121.068 118.600 -0.326 0.000 2.562 380 c HA 0.719 5.289 4.570 -0.000 0.000 0.332 380 c C -0.627 173.098 174.090 -0.608 0.000 1.201 380 c CA -0.747 55.418 56.329 -0.274 0.000 1.803 380 c CB 0.357 42.787 42.510 -0.133 0.000 2.328 380 c HN 0.554 nan 8.230 nan 0.000 0.500 381 Y N -0.553 119.805 120.300 0.096 0.000 2.638 381 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 381 Y C -0.187 175.808 175.900 0.158 0.000 1.155 381 Y CA -1.056 57.125 58.100 0.136 0.000 1.046 381 Y CB 1.190 39.755 38.460 0.175 0.000 1.303 381 Y HN 0.434 nan 8.280 nan 0.000 0.460 382 K N 0.869 121.463 120.400 0.323 0.000 2.318 382 K HA 0.409 4.728 4.320 -0.000 0.000 0.249 382 K C -1.628 175.096 176.600 0.207 0.000 0.942 382 K CA -0.969 55.455 56.287 0.228 0.000 0.808 382 K CB 2.229 34.804 32.500 0.125 0.000 1.189 382 K HN 0.529 nan 8.250 nan 0.000 0.428 383 F N 2.104 121.922 119.950 -0.219 0.000 2.494 383 F HA 0.150 4.677 4.527 -0.000 0.000 0.369 383 F C 0.478 176.240 175.800 -0.063 0.000 1.098 383 F CA -0.554 57.261 58.000 -0.308 0.000 1.154 383 F CB 0.427 38.884 39.000 -0.905 0.000 1.103 383 F HN 0.621 nan 8.300 nan 0.000 0.549 384 A N 8.035 130.727 122.820 -0.214 0.000 2.734 384 A HA 0.394 4.713 4.320 -0.000 0.000 0.279 384 A C 0.078 177.480 177.584 -0.303 0.000 1.386 384 A CA -0.196 51.739 52.037 -0.171 0.000 0.987 384 A CB -1.153 17.840 19.000 -0.012 0.000 1.041 384 A HN 0.619 nan 8.150 nan 0.000 0.569 385 I N 1.121 121.294 120.570 -0.661 0.000 2.466 385 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 385 I C -0.118 175.941 176.117 -0.095 0.000 1.026 385 I CA -0.343 60.692 61.300 -0.442 0.000 1.078 385 I CB 2.268 39.863 38.000 -0.674 0.000 1.249 385 I HN 0.316 nan 8.210 nan 0.000 0.429 386 S N 4.276 119.951 115.700 -0.042 0.000 2.661 386 S HA 0.469 4.939 4.470 -0.000 0.000 0.285 386 S C -0.891 173.360 174.600 -0.582 0.000 1.138 386 S CA -0.921 57.119 58.200 -0.266 0.000 0.855 386 S CB 2.049 65.137 63.200 -0.186 0.000 1.136 386 S HN 0.639 nan 8.310 nan 0.000 0.484 387 Q N 0.447 119.631 119.800 -1.028 0.000 2.327 387 Q HA 0.538 4.878 4.340 -0.000 0.000 0.254 387 Q C -0.678 175.141 176.000 -0.302 0.000 0.952 387 Q CA -0.177 55.175 55.803 -0.751 0.000 0.884 387 Q CB 0.986 29.279 28.738 -0.742 0.000 1.224 387 Q HN 0.757 nan 8.270 nan 0.000 0.422 388 S N 0.803 116.402 115.700 -0.168 0.000 2.548 388 S HA 0.407 4.877 4.470 -0.000 0.000 0.286 388 S C -0.205 174.341 174.600 -0.090 0.000 1.098 388 S CA -0.225 57.907 58.200 -0.114 0.000 0.930 388 S CB 1.593 64.734 63.200 -0.098 0.000 1.070 388 S HN 0.698 nan 8.310 nan 0.000 0.480 389 S N 0.902 116.545 115.700 -0.095 0.000 2.629 389 S HA 0.163 4.633 4.470 -0.000 0.000 0.236 389 S C 0.597 175.104 174.600 -0.155 0.000 1.010 389 S CA 0.361 58.503 58.200 -0.097 0.000 0.981 389 S CB -0.125 63.039 63.200 -0.059 0.000 0.919 389 S HN 0.914 nan 8.310 nan 0.000 0.514 390 T N -1.684 112.770 114.554 -0.165 0.000 3.380 390 T HA 0.634 4.984 4.350 -0.000 0.000 0.289 390 T C 0.796 175.352 174.700 -0.240 0.000 1.012 390 T CA 0.020 61.999 62.100 -0.201 0.000 0.944 390 T CB 0.000 68.776 68.868 -0.154 0.000 1.172 390 T HN 1.284 nan 8.240 nan 0.000 0.502 391 G N 1.135 109.787 108.800 -0.247 0.000 2.685 391 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.387 391 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.387 391 G C -0.437 174.390 174.900 -0.122 0.000 1.324 391 G CA -0.650 44.330 45.100 -0.200 0.000 0.878 391 G HN 0.527 nan 8.290 nan 0.000 0.527 392 T N 0.108 114.618 114.554 -0.074 0.000 2.884 392 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 392 T C 0.348 175.009 174.700 -0.064 0.000 0.998 392 T CA 0.130 62.206 62.100 -0.039 0.000 1.124 392 T CB 1.326 70.195 68.868 0.001 0.000 0.931 392 T HN 1.109 nan 8.240 nan 0.000 0.531 393 V N 5.338 125.225 119.914 -0.045 0.000 2.349 393 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 393 V C 0.035 176.133 176.094 0.007 0.000 1.014 393 V CA -0.649 61.630 62.300 -0.035 0.000 0.826 393 V CB 1.263 33.059 31.823 -0.045 0.000 1.009 393 V HN 0.907 nan 8.190 nan 0.000 0.431 394 M N 4.636 124.257 119.600 0.036 0.000 2.497 394 M HA 0.348 4.828 4.480 -0.000 0.000 0.336 394 M C 1.015 177.374 176.300 0.098 0.000 1.378 394 M CA 0.152 55.493 55.300 0.068 0.000 1.375 394 M CB 0.426 33.079 32.600 0.089 0.000 1.337 394 M HN 0.772 nan 8.290 nan 0.000 0.461 395 G N 0.995 109.843 108.800 0.081 0.000 2.535 395 G HA2 0.456 4.416 3.960 -0.000 0.000 0.282 395 G HA3 0.456 4.416 3.960 -0.000 0.000 0.282 395 G C 0.904 175.875 174.900 0.118 0.000 1.350 395 G CA -0.014 45.141 45.100 0.092 0.000 1.039 395 G HN 0.724 nan 8.290 nan 0.000 0.509 396 A N -1.041 121.854 122.820 0.125 0.000 1.917 396 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 396 A C 2.613 180.284 177.584 0.144 0.000 1.182 396 A CA 3.294 55.422 52.037 0.153 0.000 0.633 396 A CB -1.075 18.059 19.000 0.224 0.000 0.819 396 A HN 1.391 nan 8.150 nan 0.000 0.448 397 V N -2.302 117.688 119.914 0.126 0.000 2.594 397 V HA -0.175 3.945 4.120 -0.000 0.000 0.253 397 V C 2.062 178.229 176.094 0.123 0.000 1.069 397 V CA 1.740 64.109 62.300 0.115 0.000 1.082 397 V CB -0.838 31.044 31.823 0.099 0.000 0.680 397 V HN 0.427 nan 8.190 nan 0.000 0.469 398 I N -0.173 120.486 120.570 0.148 0.000 2.400 398 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 398 I C 2.650 178.946 176.117 0.298 0.000 1.109 398 I CA 1.657 63.085 61.300 0.214 0.000 1.425 398 I CB -0.891 37.224 38.000 0.192 0.000 1.094 398 I HN 0.322 nan 8.210 nan 0.000 0.425 399 M N 0.160 119.902 119.600 0.237 0.000 2.279 399 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 399 M C 1.856 178.241 176.300 0.141 0.000 1.062 399 M CA 1.424 56.865 55.300 0.236 0.000 1.099 399 M CB -0.471 32.215 32.600 0.145 0.000 1.394 399 M HN 0.211 nan 8.290 nan 0.000 0.426 400 E N -0.000 120.241 120.200 0.068 0.000 2.333 400 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 400 E C 1.962 178.521 176.600 -0.068 0.000 1.007 400 E CA 0.834 57.232 56.400 -0.003 0.000 0.845 400 E CB -0.157 29.558 29.700 0.026 0.000 0.766 400 E HN 0.623 nan 8.360 nan 0.000 0.507 401 G N -0.166 108.513 108.800 -0.203 0.000 2.777 401 G HA2 0.061 4.021 3.960 -0.000 0.000 0.211 401 G HA3 0.061 4.021 3.960 -0.000 0.000 0.211 401 G C 0.174 174.438 174.900 -1.060 0.000 1.149 401 G CA 0.008 44.706 45.100 -0.671 0.000 0.785 401 G HN -0.003 nan 8.290 nan 0.000 0.536 402 F N -2.416 117.567 119.950 0.054 0.000 2.629 402 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 402 F C -0.971 174.887 175.800 0.097 0.000 1.081 402 F CA -1.897 56.149 58.000 0.076 0.000 0.954 402 F CB 1.283 40.372 39.000 0.149 0.000 1.337 402 F HN -0.118 nan 8.300 nan 0.000 0.474 403 Y N 2.003 122.375 120.300 0.120 0.000 2.341 403 Y HA 0.662 5.211 4.550 -0.000 0.000 0.340 403 Y C -1.025 174.762 175.900 -0.188 0.000 0.997 403 Y CA -1.577 56.506 58.100 -0.028 0.000 1.149 403 Y CB 0.803 39.245 38.460 -0.030 0.000 1.171 403 Y HN 0.310 nan 8.280 nan 0.000 0.494 404 V N 7.407 127.043 119.914 -0.464 0.000 2.409 404 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 404 V C -0.656 174.888 176.094 -0.916 0.000 1.020 404 V CA -1.035 60.777 62.300 -0.813 0.000 0.848 404 V CB 1.375 32.768 31.823 -0.716 0.000 0.990 404 V HN 0.548 nan 8.190 nan 0.000 0.430 405 V N 5.643 124.945 119.914 -1.019 0.000 2.333 405 V HA 0.387 4.507 4.120 -0.000 0.000 0.274 405 V C -0.326 175.286 176.094 -0.803 0.000 1.028 405 V CA -0.255 61.579 62.300 -0.777 0.000 0.851 405 V CB 0.771 32.247 31.823 -0.579 0.000 1.000 405 V HN 0.714 nan 8.190 nan 0.000 0.456 406 F N 2.889 122.314 119.950 -0.875 0.000 2.499 406 F HA 0.253 4.780 4.527 -0.000 0.000 0.353 406 F C 0.915 176.327 175.800 -0.645 0.000 1.196 406 F CA -0.379 57.031 58.000 -0.983 0.000 1.244 406 F CB 0.350 38.204 39.000 -1.909 0.000 1.577 406 F HN 0.429 nan 8.300 nan 0.000 0.614 407 D N 2.962 123.229 120.400 -0.221 0.000 2.551 407 D HA 0.076 4.716 4.640 -0.000 0.000 0.223 407 D C 1.420 177.738 176.300 0.029 0.000 1.144 407 D CA 0.135 54.087 54.000 -0.079 0.000 1.025 407 D CB 0.231 40.999 40.800 -0.053 0.000 1.085 407 D HN 0.438 nan 8.370 nan 0.000 0.506 408 R N 1.597 122.149 120.500 0.086 0.000 2.096 408 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 408 R C 2.145 178.556 176.300 0.184 0.000 1.127 408 R CA 1.443 57.688 56.100 0.242 0.000 0.968 408 R CB -0.078 30.405 30.300 0.306 0.000 0.861 408 R HN 0.357 nan 8.270 nan 0.000 0.440 409 A N 1.196 124.092 122.820 0.127 0.000 1.940 409 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 409 A C 1.717 179.329 177.584 0.047 0.000 1.176 409 A CA 1.367 53.458 52.037 0.089 0.000 0.631 409 A CB -0.211 18.831 19.000 0.070 0.000 0.814 409 A HN 0.234 nan 8.150 nan 0.000 0.446 410 R N -1.550 118.959 120.500 0.015 0.000 2.507 410 R HA 0.216 4.556 4.340 -0.000 0.000 0.298 410 R C -0.028 176.272 176.300 0.000 0.000 0.999 410 R CA 0.117 56.202 56.100 -0.025 0.000 1.082 410 R CB 0.077 30.312 30.300 -0.108 0.000 1.246 410 R HN 0.472 nan 8.270 nan 0.000 0.553 411 K N 2.138 122.573 120.400 0.059 0.000 3.278 411 K HA -0.244 4.076 4.320 -0.000 0.000 0.270 411 K C -1.043 175.615 176.600 0.097 0.000 0.955 411 K CA 0.861 57.206 56.287 0.097 0.000 0.723 411 K CB -0.634 31.902 32.500 0.060 0.000 1.382 411 K HN 0.468 nan 8.250 nan 0.000 0.461 412 R N -0.233 120.322 120.500 0.091 0.000 2.734 412 R HA 0.611 4.951 4.340 -0.000 0.000 0.271 412 R C -0.966 175.389 176.300 0.091 0.000 1.021 412 R CA -1.160 55.008 56.100 0.112 0.000 0.893 412 R CB 1.074 31.415 30.300 0.069 0.000 1.244 412 R HN 0.068 nan 8.270 nan 0.000 0.464 413 I N 1.034 121.660 120.570 0.092 0.000 2.436 413 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 413 I C 0.083 176.077 176.117 -0.205 0.000 1.010 413 I CA -0.849 60.329 61.300 -0.203 0.000 1.098 413 I CB 2.297 40.104 38.000 -0.322 0.000 1.266 413 I HN 0.860 nan 8.210 nan 0.000 0.434 414 G N 5.285 113.730 108.800 -0.590 0.000 2.389 414 G HA2 0.719 4.679 3.960 -0.000 0.000 0.328 414 G HA3 0.719 4.679 3.960 -0.000 0.000 0.328 414 G C -1.298 173.033 174.900 -0.949 0.000 1.133 414 G CA -0.226 44.272 45.100 -1.002 0.000 0.891 414 G HN 0.327 nan 8.290 nan 0.000 0.485 415 F N 0.471 120.068 119.950 -0.589 0.000 2.540 415 F HA 0.736 5.262 4.527 -0.000 0.000 0.317 415 F C 0.385 176.013 175.800 -0.287 0.000 1.104 415 F CA -0.544 57.225 58.000 -0.384 0.000 0.913 415 F CB 2.784 41.597 39.000 -0.312 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.552 124.402 122.820 0.050 0.000 2.572 416 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 416 A C -1.414 176.373 177.584 0.338 0.000 1.072 416 A CA -0.838 51.269 52.037 0.117 0.000 0.691 416 A CB 1.130 20.029 19.000 -0.167 0.000 1.291 416 A HN 0.461 nan 8.150 nan 0.000 0.404 417 V N 1.810 121.902 119.914 0.296 0.000 2.557 417 V HA 0.201 4.321 4.120 -0.000 0.000 0.301 417 V C 1.234 177.418 176.094 0.149 0.000 1.026 417 V CA 0.595 62.980 62.300 0.142 0.000 1.137 417 V CB 1.065 32.909 31.823 0.036 0.000 0.917 417 V HN 0.944 nan 8.190 nan 0.000 0.484 418 S N 4.178 119.904 115.700 0.044 0.000 2.565 418 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 418 S C 1.264 175.956 174.600 0.154 0.000 1.326 418 S CA -0.137 58.136 58.200 0.121 0.000 1.045 418 S CB 1.306 64.547 63.200 0.068 0.000 0.918 418 S HN 0.988 nan 8.310 nan 0.000 0.505 419 A N 2.984 125.852 122.820 0.080 0.000 2.168 419 A HA 0.013 4.332 4.320 -0.000 0.000 0.215 419 A C 1.751 179.350 177.584 0.026 0.000 1.152 419 A CA 1.062 53.122 52.037 0.038 0.000 0.716 419 A CB -1.035 17.949 19.000 -0.027 0.000 0.794 419 A HN 1.242 nan 8.150 nan 0.000 0.465 420 c N -0.784 117.836 118.600 0.033 0.000 2.863 420 c HA 0.398 4.968 4.570 -0.000 0.000 0.284 420 c C 0.721 174.811 174.090 -0.000 0.000 1.426 420 c CA -0.417 55.910 56.329 -0.002 0.000 1.782 420 c CB -1.936 40.564 42.510 -0.016 0.000 2.554 420 c HN 0.644 nan 8.230 nan 0.000 0.566 421 H N 0.386 119.423 119.070 -0.054 0.000 2.615 421 H HA 0.554 5.110 4.556 -0.000 0.000 0.363 421 H C -0.802 174.519 175.328 -0.012 0.000 1.148 421 H CA -0.154 55.843 56.048 -0.084 0.000 1.401 421 H CB 1.029 30.681 29.762 -0.183 0.000 1.461 421 H HN 0.164 nan 8.280 nan 0.000 0.588 422 V N 5.709 125.544 119.914 -0.132 0.000 2.546 422 V HA 0.204 4.324 4.120 -0.000 0.000 0.284 422 V C 0.580 176.553 176.094 -0.203 0.000 1.050 422 V CA -0.051 62.120 62.300 -0.216 0.000 0.981 422 V CB 0.523 32.233 31.823 -0.188 0.000 0.990 422 V HN 1.059 nan 8.190 nan 0.000 0.474 423 H N 2.422 121.251 119.070 -0.400 0.000 2.950 423 H HA 0.626 5.181 4.556 -0.000 0.000 0.272 423 H C -1.552 173.569 175.328 -0.344 0.000 1.495 423 H CA -0.835 55.007 56.048 -0.344 0.000 1.183 423 H CB 1.609 31.231 29.762 -0.234 0.000 1.867 423 H HN 0.643 nan 8.280 nan 0.000 0.597 424 D N -1.251 118.996 120.400 -0.256 0.000 2.687 424 D HA 0.107 4.747 4.640 -0.000 0.000 0.264 424 D C 1.148 177.352 176.300 -0.161 0.000 1.091 424 D CA -0.526 53.302 54.000 -0.288 0.000 1.123 424 D CB 1.004 41.693 40.800 -0.185 0.000 1.407 424 D HN 0.583 nan 8.370 nan 0.000 0.591 425 E N -0.096 119.904 120.200 -0.334 0.000 2.268 425 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 425 E C 1.136 177.466 176.600 -0.450 0.000 0.995 425 E CA 1.039 57.172 56.400 -0.445 0.000 0.836 425 E CB -0.480 28.801 29.700 -0.699 0.000 0.763 425 E HN 0.589 nan 8.360 nan 0.000 0.491 426 F N 0.676 120.660 119.950 0.056 0.000 2.582 426 F HA 0.306 4.833 4.527 -0.000 0.000 0.290 426 F C 1.457 177.294 175.800 0.061 0.000 1.115 426 F CA -0.139 57.895 58.000 0.056 0.000 1.445 426 F CB 0.445 39.478 39.000 0.054 0.000 1.126 426 F HN -0.237 nan 8.300 nan 0.000 0.574 427 R N -0.736 119.890 120.500 0.210 0.000 2.808 427 R HA 0.576 4.916 4.340 -0.000 0.000 0.272 427 R C -0.959 175.409 176.300 0.113 0.000 0.995 427 R CA -0.617 55.572 56.100 0.148 0.000 0.917 427 R CB 2.219 32.605 30.300 0.144 0.000 1.217 427 R HN -0.187 nan 8.270 nan 0.000 0.471 428 T N -0.206 114.386 114.554 0.064 0.000 2.903 428 T HA 0.635 4.984 4.350 -0.000 0.000 0.299 428 T C -0.861 173.846 174.700 0.011 0.000 1.093 428 T CA -0.422 61.701 62.100 0.038 0.000 1.002 428 T CB 1.590 70.407 68.868 -0.085 0.000 1.127 428 T HN 0.674 nan 8.240 nan 0.000 0.488 429 A N 1.805 124.570 122.820 -0.092 0.000 2.386 429 A HA 0.796 5.116 4.320 -0.000 0.000 0.246 429 A C 0.398 177.881 177.584 -0.169 0.000 1.089 429 A CA 0.160 52.032 52.037 -0.275 0.000 0.790 429 A CB -0.295 18.229 19.000 -0.794 0.000 1.042 429 A HN 1.531 nan 8.150 nan 0.000 0.497 430 A N -0.237 122.593 122.820 0.016 0.000 2.606 430 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 430 A C -1.349 176.333 177.584 0.162 0.000 1.082 430 A CA -0.395 51.684 52.037 0.070 0.000 0.685 430 A CB 1.422 20.441 19.000 0.030 0.000 1.284 430 A HN 1.437 nan 8.150 nan 0.000 0.408 431 V N 1.822 121.804 119.914 0.113 0.000 2.462 431 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 431 V C -0.708 175.353 176.094 -0.056 0.000 1.020 431 V CA -0.307 62.019 62.300 0.044 0.000 0.857 431 V CB 1.078 32.990 31.823 0.148 0.000 1.013 431 V HN 0.952 nan 8.190 nan 0.000 0.431 432 E N 2.680 122.750 120.200 -0.217 0.000 2.367 432 E HA 0.898 5.248 4.350 -0.000 0.000 0.273 432 E C -0.077 176.151 176.600 -0.619 0.000 0.903 432 E CA -0.902 55.321 56.400 -0.295 0.000 0.764 432 E CB 3.101 32.766 29.700 -0.059 0.000 1.252 432 E HN 0.816 nan 8.360 nan 0.000 0.446 433 G N 1.113 109.401 108.800 -0.853 0.000 2.441 433 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 433 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 433 G C -2.995 171.558 174.900 -0.580 0.000 1.393 433 G CA -0.756 43.665 45.100 -1.131 0.000 0.796 433 G HN 0.399 nan 8.290 nan 0.000 0.494 434 P HA 0.801 nan 4.420 nan 0.000 0.285 434 P C -1.609 175.343 177.300 -0.581 0.000 1.285 434 P CA -0.639 62.256 63.100 -0.342 0.000 0.854 434 P CB 1.717 33.481 31.700 0.107 0.000 1.180 435 F N -1.368 118.602 119.950 0.034 0.000 2.565 435 F HA 0.282 4.808 4.527 -0.000 0.000 0.313 435 F C 0.108 175.945 175.800 0.061 0.000 1.091 435 F CA -1.132 56.904 58.000 0.060 0.000 0.915 435 F CB 1.997 41.067 39.000 0.117 0.000 1.208 435 F HN -0.090 nan 8.300 nan 0.000 0.453 436 V N 2.292 122.334 119.914 0.213 0.000 2.470 436 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 436 V C -0.185 175.977 176.094 0.112 0.000 1.040 436 V CA 0.258 62.638 62.300 0.132 0.000 1.008 436 V CB 0.707 32.584 31.823 0.090 0.000 0.990 436 V HN 0.831 nan 8.190 nan 0.000 0.477 437 T N 6.564 121.173 114.554 0.091 0.000 2.991 437 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 437 T C -0.542 174.185 174.700 0.044 0.000 1.015 437 T CA -0.489 61.642 62.100 0.052 0.000 1.007 437 T CB 1.257 70.155 68.868 0.050 0.000 1.034 437 T HN 0.321 nan 8.240 nan 0.000 0.446 438 L N 1.776 123.014 121.223 0.026 0.000 2.358 438 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 438 L C 0.025 176.907 176.870 0.020 0.000 1.032 438 L CA -0.993 53.862 54.840 0.025 0.000 0.805 438 L CB 0.671 42.740 42.059 0.017 0.000 1.253 438 L HN 0.624 nan 8.230 nan 0.000 0.452 439 D N 0.862 121.275 120.400 0.022 0.000 2.737 439 D HA -0.229 4.411 4.640 -0.000 0.000 0.233 439 D C 1.083 177.398 176.300 0.025 0.000 1.155 439 D CA 0.862 54.874 54.000 0.020 0.000 0.667 439 D CB -0.626 40.181 40.800 0.011 0.000 1.060 439 D HN 0.558 nan 8.370 nan 0.000 0.427 440 M N -0.522 119.098 119.600 0.035 0.000 2.213 440 M HA -0.154 4.325 4.480 -0.000 0.000 0.263 440 M C 1.968 178.297 176.300 0.048 0.000 1.062 440 M CA 1.403 56.729 55.300 0.043 0.000 1.105 440 M CB -0.153 32.478 32.600 0.052 0.000 1.385 440 M HN 0.088 nan 8.290 nan 0.000 0.417 441 E N 0.426 120.653 120.200 0.044 0.000 2.265 441 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 441 E C 1.190 177.814 176.600 0.041 0.000 0.996 441 E CA 0.732 57.159 56.400 0.044 0.000 0.832 441 E CB -0.110 29.610 29.700 0.034 0.000 0.756 441 E HN 0.488 nan 8.360 nan 0.000 0.491 442 D N -0.157 120.263 120.400 0.034 0.000 2.348 442 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 442 D C 1.492 177.818 176.300 0.043 0.000 0.970 442 D CA 0.482 54.499 54.000 0.028 0.000 0.889 442 D CB 0.003 40.812 40.800 0.014 0.000 0.912 442 D HN 0.256 nan 8.370 nan 0.000 0.524 443 c N 0.835 119.469 118.600 0.056 0.000 2.468 443 c HA 0.150 4.720 4.570 -0.000 0.000 0.277 443 c C 1.681 175.840 174.090 0.114 0.000 1.400 443 c CA -0.256 56.118 56.329 0.075 0.000 1.770 443 c CB -0.924 41.637 42.510 0.084 0.000 1.905 443 c HN 0.203 nan 8.230 nan 0.000 0.519 444 G N -1.025 107.843 108.800 0.113 0.000 2.483 444 G HA2 0.371 4.331 3.960 -0.000 0.000 0.248 444 G HA3 0.371 4.331 3.960 -0.000 0.000 0.248 444 G C -0.937 174.078 174.900 0.191 0.000 1.248 444 G CA 0.052 45.242 45.100 0.151 0.000 0.838 444 G HN 0.398 nan 8.290 nan 0.000 0.566 445 Y N 2.021 122.387 120.300 0.109 0.000 2.320 445 Y HA 0.427 4.977 4.550 -0.000 0.000 0.324 445 Y C 0.321 176.284 175.900 0.104 0.000 1.190 445 Y CA -0.852 57.321 58.100 0.122 0.000 1.215 445 Y CB 1.101 39.675 38.460 0.190 0.000 1.221 445 Y HN 0.504 nan 8.280 nan 0.000 0.486 446 N N 0.000 118.326 118.700 -0.624 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.786 53.050 -0.440 0.000 0.885 446 N CB 0.000 38.335 38.487 -0.253 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667