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 3lpi_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 0.000 174.792 174.900 -0.180 0.000 0.946 58 G CA 0.000 44.919 45.100 -0.302 0.000 0.502 59 S N -0.266 115.280 115.700 -0.256 0.000 2.548 59 S HA 0.759 5.229 4.470 -0.000 0.000 0.276 59 S C -1.500 172.912 174.600 -0.314 0.000 1.129 59 S CA -0.725 57.419 58.200 -0.095 0.000 0.931 59 S CB 1.672 64.823 63.200 -0.082 0.000 1.068 59 S HN 0.296 nan 8.310 nan 0.000 0.480 60 F N 2.118 122.081 119.950 0.021 0.000 2.622 60 F HA 0.367 4.894 4.527 -0.000 0.000 0.338 60 F C 1.109 176.931 175.800 0.037 0.000 1.334 60 F CA -1.100 56.922 58.000 0.038 0.000 1.179 60 F CB 0.693 39.732 39.000 0.065 0.000 1.471 60 F HN 0.473 nan 8.300 nan 0.000 0.576 61 V N 0.586 120.571 119.914 0.120 0.000 2.453 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 61 V C 2.398 178.555 176.094 0.105 0.000 1.068 61 V CA 2.218 64.571 62.300 0.087 0.000 1.070 61 V CB -0.367 31.479 31.823 0.039 0.000 0.664 61 V HN 0.620 nan 8.190 nan 0.000 0.461 62 E N -0.069 120.208 120.200 0.129 0.000 2.347 62 E HA -0.160 4.189 4.350 -0.000 0.000 0.196 62 E C 1.777 178.482 176.600 0.173 0.000 1.008 62 E CA 1.181 57.667 56.400 0.144 0.000 0.852 62 E CB -0.247 29.531 29.700 0.130 0.000 0.783 62 E HN 0.604 nan 8.360 nan 0.000 0.505 63 M N 0.541 120.247 119.600 0.177 0.000 2.331 63 M HA 0.156 4.636 4.480 -0.000 0.000 0.266 63 M C 0.246 176.606 176.300 0.100 0.000 1.055 63 M CA -0.144 55.247 55.300 0.150 0.000 1.048 63 M CB 1.415 34.105 32.600 0.150 0.000 1.460 63 M HN -0.210 nan 8.290 nan 0.000 0.519 64 V N 2.821 122.793 119.914 0.096 0.000 2.673 64 V HA -0.075 4.045 4.120 -0.000 0.000 0.303 64 V C 0.182 176.280 176.094 0.007 0.000 1.046 64 V CA 0.663 62.994 62.300 0.052 0.000 1.126 64 V CB 0.321 32.174 31.823 0.049 0.000 0.934 64 V HN 0.547 nan 8.190 nan 0.000 0.487 65 D N 2.779 123.171 120.400 -0.013 0.000 2.870 65 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 65 D C 0.834 177.085 176.300 -0.081 0.000 1.147 65 D CA 1.223 55.197 54.000 -0.043 0.000 0.757 65 D CB -1.104 39.669 40.800 -0.047 0.000 1.091 65 D HN 0.919 nan 8.370 nan 0.000 0.429 66 N N 0.076 118.741 118.700 -0.058 0.000 2.322 66 N HA 0.000 4.740 4.740 -0.000 0.000 0.194 66 N C 0.353 175.820 175.510 -0.070 0.000 1.126 66 N CA 0.117 53.120 53.050 -0.078 0.000 0.845 66 N CB 0.222 38.727 38.487 0.029 0.000 0.976 66 N HN 0.346 nan 8.380 nan 0.000 0.475 67 L N 0.009 121.185 121.223 -0.079 0.000 2.330 67 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 67 L C 0.317 177.090 176.870 -0.161 0.000 1.013 67 L CA -0.861 53.913 54.840 -0.110 0.000 0.816 67 L CB 1.736 43.770 42.059 -0.043 0.000 1.287 67 L HN -0.061 nan 8.230 nan 0.000 0.435 68 R N 0.067 120.344 120.500 -0.371 0.000 2.799 68 R HA 0.804 5.143 4.340 -0.000 0.000 0.270 68 R C -0.555 175.452 176.300 -0.489 0.000 1.010 68 R CA -0.420 55.434 56.100 -0.410 0.000 0.916 68 R CB 2.378 32.377 30.300 -0.501 0.000 1.228 68 R HN 0.866 nan 8.270 nan 0.000 0.469 69 G N 0.942 109.590 108.800 -0.252 0.000 2.352 69 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.324 69 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.324 69 G C -1.764 172.795 174.900 -0.569 0.000 1.249 69 G CA -0.452 44.491 45.100 -0.261 0.000 1.053 69 G HN 0.689 nan 8.290 nan 0.000 0.492 70 K N -2.212 117.713 120.400 -0.792 0.000 2.579 70 K HA 0.695 5.015 4.320 -0.000 0.000 0.284 70 K C 1.285 177.573 176.600 -0.520 0.000 0.990 70 K CA 0.099 55.983 56.287 -0.671 0.000 0.880 70 K CB 1.282 33.643 32.500 -0.232 0.000 1.488 70 K HN 1.392 nan 8.250 nan 0.000 0.425 71 S N 0.355 115.985 115.700 -0.118 0.000 2.380 71 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 71 S C 1.898 176.512 174.600 0.025 0.000 1.043 71 S CA 1.620 59.871 58.200 0.085 0.000 1.038 71 S CB -1.099 62.191 63.200 0.150 0.000 0.872 71 S HN 0.841 nan 8.310 nan 0.000 0.456 72 G N 0.480 109.277 108.800 -0.005 0.000 2.443 72 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.219 72 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.219 72 G C 1.399 176.306 174.900 0.011 0.000 1.131 72 G CA 0.598 45.701 45.100 0.006 0.000 0.775 72 G HN 0.672 nan 8.290 nan 0.000 0.547 73 Q N -0.763 119.038 119.800 0.001 0.000 2.164 73 Q HA 0.386 4.726 4.340 -0.000 0.000 0.226 73 Q C 0.678 176.812 176.000 0.224 0.000 0.813 73 Q CA 0.114 55.966 55.803 0.081 0.000 0.978 73 Q CB 1.667 30.424 28.738 0.031 0.000 1.149 73 Q HN 0.441 nan 8.270 nan 0.000 0.489 74 G N 0.870 109.705 108.800 0.060 0.000 2.692 74 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.686 74 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.686 74 G C -1.277 173.585 174.900 -0.064 0.000 1.243 74 G CA -0.933 44.192 45.100 0.041 0.000 0.782 74 G HN 0.146 nan 8.290 nan 0.000 0.625 75 Y N 0.320 120.638 120.300 0.031 0.000 2.342 75 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 75 Y C 0.773 176.665 175.900 -0.013 0.000 1.067 75 Y CA -0.038 58.058 58.100 -0.007 0.000 1.128 75 Y CB 1.710 40.137 38.460 -0.055 0.000 1.200 75 Y HN 0.804 nan 8.280 nan 0.000 0.464 76 Y N 0.149 120.493 120.300 0.074 0.000 2.576 76 Y HA 0.829 5.379 4.550 -0.000 0.000 0.346 76 Y C -1.755 174.168 175.900 0.039 0.000 1.018 76 Y CA -1.655 56.445 58.100 0.000 0.000 1.050 76 Y CB 1.014 39.498 38.460 0.040 0.000 1.280 76 Y HN 0.418 nan 8.280 nan 0.000 0.474 77 V N 1.646 121.656 119.914 0.160 0.000 2.864 77 V HA 0.409 4.529 4.120 -0.000 0.000 0.314 77 V C -0.797 175.403 176.094 0.176 0.000 1.073 77 V CA -0.848 61.509 62.300 0.095 0.000 0.956 77 V CB 1.835 33.663 31.823 0.009 0.000 1.023 77 V HN 0.988 nan 8.190 nan 0.000 0.435 78 E N 5.129 125.434 120.200 0.175 0.000 2.313 78 E HA 0.523 4.873 4.350 -0.000 0.000 0.276 78 E C -0.855 175.793 176.600 0.080 0.000 1.031 78 E CA -0.267 56.234 56.400 0.167 0.000 0.857 78 E CB 0.943 30.767 29.700 0.206 0.000 1.040 78 E HN 0.682 nan 8.360 nan 0.000 0.408 79 M N 1.963 121.594 119.600 0.052 0.000 2.618 79 M HA 0.338 4.818 4.480 -0.000 0.000 0.281 79 M C -0.820 175.490 176.300 0.017 0.000 1.267 79 M CA -0.975 54.326 55.300 0.001 0.000 0.845 79 M CB 2.522 35.093 32.600 -0.050 0.000 1.732 79 M HN 0.584 nan 8.290 nan 0.000 0.461 80 T N -0.366 114.194 114.554 0.010 0.000 2.876 80 T HA 0.824 5.173 4.350 -0.000 0.000 0.289 80 T C -0.770 173.941 174.700 0.017 0.000 1.014 80 T CA -0.789 61.319 62.100 0.014 0.000 0.986 80 T CB 1.611 70.488 68.868 0.015 0.000 1.021 80 T HN 0.723 nan 8.240 nan 0.000 0.458 81 V N -0.862 119.046 119.914 -0.010 0.000 2.789 81 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 81 V C 0.455 176.573 176.094 0.040 0.000 1.073 81 V CA 0.145 62.418 62.300 -0.045 0.000 0.921 81 V CB 0.681 32.317 31.823 -0.313 0.000 1.009 81 V HN 2.072 nan 8.190 nan 0.000 0.426 82 G N 3.020 111.885 108.800 0.107 0.000 2.796 82 G HA2 0.122 4.082 3.960 -0.000 0.000 0.571 82 G HA3 0.122 4.082 3.960 -0.000 0.000 0.571 82 G C -0.379 174.592 174.900 0.117 0.000 1.370 82 G CA -0.273 44.935 45.100 0.180 0.000 0.856 82 G HN 1.867 nan 8.290 nan 0.000 0.538 83 S N 2.387 118.154 115.700 0.112 0.000 2.707 83 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 83 S C -2.119 172.519 174.600 0.063 0.000 1.132 83 S CA -0.532 57.713 58.200 0.076 0.000 1.046 83 S CB 2.750 65.992 63.200 0.070 0.000 1.004 83 S HN 0.814 nan 8.310 nan 0.000 0.483 84 P HA 0.288 nan 4.420 nan 0.000 0.272 84 P C -2.927 174.402 177.300 0.047 0.000 1.240 84 P CA -1.634 61.490 63.100 0.039 0.000 0.791 84 P CB -0.820 30.895 31.700 0.026 0.000 0.978 85 P HA 0.104 nan 4.420 nan 0.000 0.263 85 P C -0.507 176.813 177.300 0.033 0.000 1.195 85 P CA 0.692 63.815 63.100 0.038 0.000 0.762 85 P CB 0.083 31.798 31.700 0.025 0.000 0.799 86 Q N 1.792 121.616 119.800 0.040 0.000 2.372 86 Q HA 0.276 4.615 4.340 -0.000 0.000 0.259 86 Q C -0.315 175.694 176.000 0.014 0.000 0.993 86 Q CA -0.421 55.400 55.803 0.031 0.000 0.854 86 Q CB 1.025 29.807 28.738 0.073 0.000 1.231 86 Q HN 0.360 nan 8.270 nan 0.000 0.462 87 T N 3.867 118.426 114.554 0.009 0.000 2.851 87 T HA 0.454 4.803 4.350 -0.000 0.000 0.298 87 T C -0.143 174.560 174.700 0.005 0.000 0.977 87 T CA -0.040 62.070 62.100 0.015 0.000 1.126 87 T CB 0.279 69.164 68.868 0.029 0.000 0.916 87 T HN 0.345 nan 8.240 nan 0.000 0.529 88 L N 3.134 124.368 121.223 0.019 0.000 2.424 88 L HA 0.457 4.797 4.340 -0.000 0.000 0.258 88 L C -0.228 176.680 176.870 0.064 0.000 0.995 88 L CA -1.049 53.800 54.840 0.015 0.000 0.821 88 L CB 2.338 44.399 42.059 0.003 0.000 1.383 88 L HN 0.555 nan 8.230 nan 0.000 0.410 89 N N 2.208 120.945 118.700 0.061 0.000 2.426 89 N HA 0.532 5.272 4.740 -0.000 0.000 0.275 89 N C -1.179 174.420 175.510 0.148 0.000 1.019 89 N CA -0.575 52.549 53.050 0.123 0.000 0.941 89 N CB 1.354 39.795 38.487 -0.076 0.000 1.123 89 N HN 0.246 nan 8.380 nan 0.000 0.486 90 I N 3.021 123.698 120.570 0.178 0.000 2.406 90 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 90 I C -0.143 175.968 176.117 -0.011 0.000 0.999 90 I CA -0.882 60.477 61.300 0.098 0.000 1.124 90 I CB 1.236 39.281 38.000 0.075 0.000 1.289 90 I HN 0.432 nan 8.210 nan 0.000 0.441 91 L N 7.897 128.938 121.223 -0.302 0.000 2.513 91 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 91 L C -0.156 176.533 176.870 -0.300 0.000 1.187 91 L CA 0.438 54.931 54.840 -0.578 0.000 0.895 91 L CB 0.583 41.808 42.059 -1.390 0.000 1.147 91 L HN 0.337 nan 8.230 nan 0.000 0.483 92 V N 5.279 125.078 119.914 -0.192 0.000 2.427 92 V HA 0.221 4.341 4.120 -0.000 0.000 0.268 92 V C -0.233 175.767 176.094 -0.157 0.000 1.046 92 V CA -0.224 61.975 62.300 -0.169 0.000 0.970 92 V CB 0.846 32.592 31.823 -0.130 0.000 1.001 92 V HN 0.805 nan 8.190 nan 0.000 0.476 93 D N 3.190 123.500 120.400 -0.150 0.000 2.421 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.254 93 D C 1.056 177.329 176.300 -0.044 0.000 1.238 93 D CA -0.207 53.745 54.000 -0.081 0.000 0.919 93 D CB 1.696 42.468 40.800 -0.047 0.000 1.152 93 D HN 0.581 nan 8.370 nan 0.000 0.552 94 T N -0.188 114.341 114.554 -0.042 0.000 3.160 94 T HA 0.140 4.490 4.350 -0.000 0.000 0.257 94 T C 1.523 176.356 174.700 0.222 0.000 1.147 94 T CA 0.317 62.442 62.100 0.043 0.000 1.064 94 T CB 0.205 68.974 68.868 -0.165 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.846 109.746 108.800 0.167 0.000 3.189 95 G HA2 0.432 4.392 3.960 -0.000 0.000 0.225 95 G HA3 0.432 4.392 3.960 -0.000 0.000 0.225 95 G C 0.324 175.358 174.900 0.223 0.000 1.159 95 G CA 0.124 45.359 45.100 0.226 0.000 0.763 95 G HN 0.764 nan 8.290 nan 0.000 0.549 96 S N -1.931 113.864 115.700 0.158 0.000 2.671 96 S HA 0.631 5.101 4.470 -0.000 0.000 0.277 96 S C -0.099 174.549 174.600 0.079 0.000 1.165 96 S CA -0.319 57.963 58.200 0.136 0.000 0.822 96 S CB 1.780 65.168 63.200 0.313 0.000 1.150 96 S HN -0.057 nan 8.310 nan 0.000 0.479 97 S N 0.193 115.934 115.700 0.068 0.000 2.846 97 S HA 0.391 4.861 4.470 -0.000 0.000 0.249 97 S C -0.607 174.076 174.600 0.138 0.000 1.028 97 S CA -0.471 57.771 58.200 0.070 0.000 1.043 97 S CB -0.450 62.763 63.200 0.021 0.000 0.990 97 S HN 0.663 nan 8.310 nan 0.000 0.564 98 N N 1.324 120.146 118.700 0.205 0.000 2.362 98 N HA 0.462 5.202 4.740 -0.000 0.000 0.298 98 N C -1.372 174.345 175.510 0.345 0.000 1.048 98 N CA -0.458 52.760 53.050 0.279 0.000 0.858 98 N CB 1.151 39.846 38.487 0.347 0.000 1.218 98 N HN 0.305 nan 8.380 nan 0.000 0.488 99 F N 2.256 122.280 119.950 0.122 0.000 2.391 99 F HA 0.676 5.203 4.527 -0.000 0.000 0.359 99 F C -0.436 175.359 175.800 -0.009 0.000 1.122 99 F CA -0.647 57.377 58.000 0.039 0.000 1.120 99 F CB 0.357 39.377 39.000 0.033 0.000 1.142 99 F HN 0.457 nan 8.300 nan 0.000 0.483 100 A N 5.920 128.615 122.820 -0.208 0.000 2.486 100 A HA 0.736 5.056 4.320 -0.000 0.000 0.300 100 A C -1.477 175.837 177.584 -0.449 0.000 1.048 100 A CA -0.536 51.187 52.037 -0.525 0.000 0.696 100 A CB 1.730 20.207 19.000 -0.872 0.000 1.278 100 A HN 0.962 nan 8.150 nan 0.000 0.405 101 V N -0.517 119.140 119.914 -0.429 0.000 2.925 101 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 101 V C 0.389 176.469 176.094 -0.024 0.000 1.104 101 V CA -0.245 61.956 62.300 -0.166 0.000 0.954 101 V CB 1.279 32.958 31.823 -0.241 0.000 1.022 101 V HN 1.761 nan 8.190 nan 0.000 0.427 102 G N 1.638 110.528 108.800 0.150 0.000 2.305 102 G HA2 0.515 4.475 3.960 -0.000 0.000 0.243 102 G HA3 0.515 4.475 3.960 -0.000 0.000 0.243 102 G C 0.498 175.450 174.900 0.087 0.000 1.288 102 G CA 0.167 45.337 45.100 0.116 0.000 0.901 102 G HN 1.998 nan 8.290 nan 0.000 0.516 103 A N 1.264 124.087 122.820 0.005 0.000 2.605 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 103 A C 0.591 178.023 177.584 -0.253 0.000 1.055 103 A CA 0.709 52.758 52.037 0.020 0.000 0.969 103 A CB 0.078 19.082 19.000 0.007 0.000 1.236 103 A HN 1.980 nan 8.150 nan 0.000 0.534 104 A N -0.157 122.282 122.820 -0.634 0.000 2.605 104 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 104 A C -3.338 173.624 177.584 -1.036 0.000 1.062 104 A CA -1.251 50.249 52.037 -0.895 0.000 0.682 104 A CB 0.418 19.207 19.000 -0.351 0.000 1.278 104 A HN 0.013 nan 8.150 nan 0.000 0.410 105 P HA 0.226 nan 4.420 nan 0.000 0.265 105 P C -0.819 176.378 177.300 -0.172 0.000 1.187 105 P CA 0.752 63.631 63.100 -0.368 0.000 0.766 105 P CB 0.159 31.772 31.700 -0.145 0.000 0.820 106 H N 4.160 123.110 119.070 -0.199 0.000 3.029 106 H HA 0.164 4.720 4.556 -0.000 0.000 0.358 106 H C -2.048 173.191 175.328 -0.149 0.000 1.129 106 H CA -1.856 54.076 56.048 -0.192 0.000 1.230 106 H CB 2.196 31.800 29.762 -0.263 0.000 1.827 106 H HN 0.208 nan 8.280 nan 0.000 0.530 107 P HA -0.151 nan 4.420 nan 0.000 0.217 107 P C 1.104 178.563 177.300 0.265 0.000 1.148 107 P CA 1.362 64.388 63.100 -0.123 0.000 0.834 107 P CB -0.020 31.481 31.700 -0.331 0.000 0.783 108 F N -1.207 118.919 119.950 0.292 0.000 2.765 108 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 108 F C 1.269 177.028 175.800 -0.069 0.000 1.111 108 F CA -0.611 57.441 58.000 0.088 0.000 1.359 108 F CB 0.229 39.264 39.000 0.058 0.000 1.097 108 F HN -0.225 nan 8.300 nan 0.000 0.577 109 L N 1.061 122.338 121.223 0.090 0.000 2.317 109 L HA 0.249 4.589 4.340 -0.000 0.000 0.281 109 L C 1.030 177.927 176.870 0.046 0.000 1.024 109 L CA -0.631 54.162 54.840 -0.079 0.000 0.810 109 L CB 1.199 43.106 42.059 -0.254 0.000 1.240 109 L HN 0.162 nan 8.230 nan 0.000 0.427 110 H N 2.417 121.471 119.070 -0.027 0.000 2.594 110 H HA 0.303 4.858 4.556 -0.000 0.000 0.279 110 H C -0.219 175.095 175.328 -0.023 0.000 1.042 110 H CA -0.536 55.506 56.048 -0.010 0.000 1.177 110 H CB 0.686 30.432 29.762 -0.026 0.000 1.524 110 H HN 0.701 nan 8.280 nan 0.000 0.537 111 R N -0.196 120.123 120.500 -0.302 0.000 2.664 111 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 111 R C -2.122 174.099 176.300 -0.132 0.000 1.046 111 R CA -0.959 54.971 56.100 -0.283 0.000 0.885 111 R CB 1.249 31.336 30.300 -0.353 0.000 1.254 111 R HN 0.097 nan 8.270 nan 0.000 0.465 112 Y N -1.411 118.814 120.300 -0.125 0.000 2.689 112 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 112 Y C -1.706 174.200 175.900 0.010 0.000 1.208 112 Y CA -1.727 56.325 58.100 -0.081 0.000 1.055 112 Y CB 0.594 38.995 38.460 -0.099 0.000 1.304 112 Y HN 0.601 nan 8.280 nan 0.000 0.455 113 Y N 2.973 123.336 120.300 0.104 0.000 2.496 113 Y HA 0.309 4.859 4.550 -0.000 0.000 0.334 113 Y C -0.472 175.463 175.900 0.059 0.000 1.080 113 Y CA -0.533 57.574 58.100 0.011 0.000 1.355 113 Y CB 0.721 39.159 38.460 -0.037 0.000 1.193 113 Y HN 0.676 nan 8.280 nan 0.000 0.523 114 Q N 7.394 127.114 119.800 -0.133 0.000 2.509 114 Q HA 0.264 4.604 4.340 -0.000 0.000 0.236 114 Q C 0.932 176.628 176.000 -0.506 0.000 1.073 114 Q CA -0.454 55.194 55.803 -0.257 0.000 0.867 114 Q CB 1.002 29.643 28.738 -0.162 0.000 1.181 114 Q HN 0.816 nan 8.270 nan 0.000 0.526 115 R N 1.189 121.173 120.500 -0.860 0.000 2.105 115 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 115 R C 2.138 178.115 176.300 -0.537 0.000 1.135 115 R CA 1.572 57.060 56.100 -1.019 0.000 0.967 115 R CB 0.035 29.468 30.300 -1.445 0.000 0.861 115 R HN 0.589 nan 8.270 nan 0.000 0.442 116 Q N 1.154 120.747 119.800 -0.345 0.000 2.439 116 Q HA -0.140 4.199 4.340 -0.000 0.000 0.211 116 Q C 1.357 177.298 176.000 -0.097 0.000 0.978 116 Q CA 1.448 57.153 55.803 -0.165 0.000 0.897 116 Q CB -0.014 28.656 28.738 -0.113 0.000 0.956 116 Q HN 0.453 nan 8.270 nan 0.000 0.483 117 L N 0.735 121.889 121.223 -0.114 0.000 2.640 117 L HA 0.273 4.612 4.340 -0.000 0.000 0.230 117 L C 0.731 177.597 176.870 -0.007 0.000 1.123 117 L CA -0.193 54.615 54.840 -0.052 0.000 0.900 117 L CB 0.485 42.510 42.059 -0.057 0.000 1.146 117 L HN -0.003 nan 8.230 nan 0.000 0.484 118 S N -0.446 115.257 115.700 0.005 0.000 2.433 118 S HA 0.194 4.664 4.470 -0.000 0.000 0.310 118 S C 1.189 175.860 174.600 0.119 0.000 1.097 118 S CA -0.426 57.829 58.200 0.092 0.000 1.103 118 S CB 1.377 64.686 63.200 0.181 0.000 0.992 118 S HN 0.309 nan 8.310 nan 0.000 0.469 119 S N 2.998 118.756 115.700 0.097 0.000 2.453 119 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 119 S C 1.423 176.085 174.600 0.104 0.000 1.005 119 S CA 1.151 59.404 58.200 0.088 0.000 0.949 119 S CB -0.756 62.480 63.200 0.059 0.000 0.774 119 S HN 0.854 nan 8.310 nan 0.000 0.510 120 T N -2.001 112.629 114.554 0.126 0.000 3.122 120 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 120 T C 0.199 174.992 174.700 0.155 0.000 1.067 120 T CA -0.641 61.528 62.100 0.115 0.000 0.966 120 T CB -0.748 68.180 68.868 0.100 0.000 1.002 120 T HN 0.434 nan 8.240 nan 0.000 0.542 121 Y N 3.000 123.348 120.300 0.079 0.000 2.511 121 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 121 Y C 0.112 176.050 175.900 0.063 0.000 1.177 121 Y CA -1.120 57.036 58.100 0.093 0.000 1.422 121 Y CB 0.445 38.942 38.460 0.062 0.000 1.271 121 Y HN 0.054 nan 8.280 nan 0.000 0.550 122 R N 4.668 124.727 120.500 -0.735 0.000 2.502 122 R HA 0.166 4.506 4.340 -0.000 0.000 0.300 122 R C -1.613 174.176 176.300 -0.852 0.000 0.984 122 R CA -1.010 54.707 56.100 -0.637 0.000 0.882 122 R CB 1.187 31.341 30.300 -0.243 0.000 1.180 122 R HN 0.653 nan 8.270 nan 0.000 0.444 123 D N 3.350 123.331 120.400 -0.698 0.000 2.317 123 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 123 D C 0.618 176.844 176.300 -0.122 0.000 1.174 123 D CA -0.127 53.681 54.000 -0.320 0.000 0.866 123 D CB 1.147 41.895 40.800 -0.086 0.000 1.127 123 D HN 0.481 nan 8.370 nan 0.000 0.467 124 L N 3.607 124.806 121.223 -0.040 0.000 2.592 124 L HA 0.192 4.532 4.340 -0.000 0.000 0.227 124 L C 0.819 177.700 176.870 0.019 0.000 1.127 124 L CA -0.136 54.702 54.840 -0.005 0.000 0.884 124 L CB -0.184 41.889 42.059 0.023 0.000 1.065 124 L HN 0.460 nan 8.230 nan 0.000 0.457 125 R N 0.909 121.428 120.500 0.030 0.000 3.322 125 R HA -0.212 4.128 4.340 -0.000 0.000 0.253 125 R C -0.062 176.263 176.300 0.042 0.000 0.987 125 R CA 0.670 56.792 56.100 0.038 0.000 0.666 125 R CB -1.603 28.711 30.300 0.023 0.000 1.072 125 R HN 0.282 nan 8.270 nan 0.000 0.447 126 K N -0.189 120.245 120.400 0.056 0.000 2.543 126 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 126 K C -0.212 176.435 176.600 0.078 0.000 0.934 126 K CA -0.164 56.158 56.287 0.058 0.000 0.810 126 K CB 1.847 34.379 32.500 0.053 0.000 1.315 126 K HN 0.152 nan 8.250 nan 0.000 0.433 127 G N 1.080 109.926 108.800 0.076 0.000 2.502 127 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 127 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 127 G C -1.304 173.665 174.900 0.115 0.000 1.190 127 G CA -0.540 44.620 45.100 0.100 0.000 0.933 127 G HN 0.422 nan 8.290 nan 0.000 0.503 128 V N 0.268 120.279 119.914 0.162 0.000 2.817 128 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 128 V C -2.123 174.066 176.094 0.158 0.000 1.151 128 V CA -0.959 61.431 62.300 0.151 0.000 0.929 128 V CB 1.763 33.697 31.823 0.186 0.000 1.030 128 V HN 0.825 nan 8.190 nan 0.000 0.427 129 Y N 6.069 126.298 120.300 -0.118 0.000 2.328 129 Y HA 0.786 5.336 4.550 -0.000 0.000 0.336 129 Y C -1.009 174.606 175.900 -0.475 0.000 0.960 129 Y CA -0.921 57.030 58.100 -0.248 0.000 1.134 129 Y CB 2.024 40.394 38.460 -0.151 0.000 1.166 129 Y HN 0.449 nan 8.280 nan 0.000 0.464 130 V N 9.483 128.552 119.914 -1.407 0.000 2.357 130 V HA 0.404 4.524 4.120 -0.000 0.000 0.281 130 V C -2.524 172.691 176.094 -1.465 0.000 1.015 130 V CA -1.576 59.823 62.300 -1.502 0.000 0.827 130 V CB 1.509 32.310 31.823 -1.703 0.000 1.018 130 V HN 0.678 nan 8.190 nan 0.000 0.432 131 P HA 0.464 nan 4.420 nan 0.000 0.297 131 P C -1.375 175.635 177.300 -0.483 0.000 1.319 131 P CA -0.317 62.380 63.100 -0.671 0.000 0.810 131 P CB 1.224 32.637 31.700 -0.479 0.000 0.947 132 Y N 0.183 120.366 120.300 -0.195 0.000 2.618 132 Y HA 0.261 4.811 4.550 -0.000 0.000 0.326 132 Y C 2.391 178.275 175.900 -0.027 0.000 1.168 132 Y CA -0.391 57.666 58.100 -0.072 0.000 1.269 132 Y CB 0.285 38.760 38.460 0.025 0.000 1.388 132 Y HN 0.201 nan 8.280 nan 0.000 0.528 133 T N -0.565 114.100 114.554 0.185 0.000 2.674 133 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 133 T C 1.654 176.417 174.700 0.105 0.000 1.039 133 T CA 1.905 64.063 62.100 0.098 0.000 1.150 133 T CB -0.214 68.695 68.868 0.068 0.000 0.864 133 T HN 0.532 nan 8.240 nan 0.000 0.427 134 Q N 1.518 121.395 119.800 0.128 0.000 1.889 134 Q HA 0.142 4.482 4.340 -0.000 0.000 0.211 134 Q C 1.232 177.315 176.000 0.137 0.000 0.988 134 Q CA 1.892 57.759 55.803 0.108 0.000 0.861 134 Q CB -0.969 27.817 28.738 0.079 0.000 0.922 134 Q HN 0.491 nan 8.270 nan 0.000 0.425 135 G N -1.046 107.872 108.800 0.197 0.000 3.262 135 G HA2 0.662 4.621 3.960 -0.000 0.000 0.229 135 G HA3 0.662 4.621 3.960 -0.000 0.000 0.229 135 G C -1.378 173.680 174.900 0.264 0.000 1.280 135 G CA -0.246 44.989 45.100 0.225 0.000 0.951 135 G HN 0.422 nan 8.290 nan 0.000 0.589 136 K N -1.428 119.103 120.400 0.219 0.000 2.607 136 K HA 0.485 4.805 4.320 -0.000 0.000 0.287 136 K C -1.686 174.921 176.600 0.011 0.000 0.996 136 K CA -1.052 55.247 56.287 0.020 0.000 0.876 136 K CB 1.835 34.297 32.500 -0.063 0.000 1.496 136 K HN 0.876 nan 8.250 nan 0.000 0.415 137 W N 0.408 121.615 121.300 -0.154 0.000 3.083 137 W HA 0.619 5.279 4.660 -0.000 0.000 0.333 137 W C -1.519 174.993 176.519 -0.010 0.000 1.217 137 W CA -0.690 56.563 57.345 -0.154 0.000 1.170 137 W CB 1.312 30.501 29.460 -0.452 0.000 1.437 137 W HN 0.731 nan 8.180 nan 0.000 0.557 138 E N 0.878 121.369 120.200 0.486 0.000 2.199 138 E HA 0.673 5.023 4.350 -0.000 0.000 0.269 138 E C -0.413 176.463 176.600 0.460 0.000 0.899 138 E CA -0.304 56.350 56.400 0.423 0.000 0.772 138 E CB 1.897 31.751 29.700 0.256 0.000 1.155 138 E HN 0.784 nan 8.360 nan 0.000 0.408 139 G N 2.438 111.508 108.800 0.450 0.000 2.708 139 G HA2 0.498 4.458 3.960 -0.000 0.000 0.289 139 G HA3 0.498 4.458 3.960 -0.000 0.000 0.289 139 G C -1.224 173.797 174.900 0.202 0.000 1.416 139 G CA -0.739 44.534 45.100 0.287 0.000 0.829 139 G HN 0.481 nan 8.290 nan 0.000 0.480 140 E N 0.029 120.308 120.200 0.132 0.000 2.176 140 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 140 E C -0.404 176.278 176.600 0.136 0.000 0.893 140 E CA -0.493 55.980 56.400 0.123 0.000 0.761 140 E CB 2.506 32.265 29.700 0.098 0.000 1.133 140 E HN 0.239 nan 8.360 nan 0.000 0.409 141 L N 2.120 123.425 121.223 0.135 0.000 2.395 141 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 141 L C 0.709 177.664 176.870 0.141 0.000 1.133 141 L CA -0.024 54.895 54.840 0.132 0.000 0.812 141 L CB 0.929 43.054 42.059 0.110 0.000 1.125 141 L HN 0.726 nan 8.230 nan 0.000 0.452 142 G N 0.311 109.198 108.800 0.144 0.000 2.430 142 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 142 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 142 G C -1.284 173.683 174.900 0.112 0.000 1.330 142 G CA -0.010 45.154 45.100 0.108 0.000 0.813 142 G HN 0.623 nan 8.290 nan 0.000 0.487 143 T N -2.062 112.527 114.554 0.059 0.000 2.896 143 T HA 0.793 5.143 4.350 -0.000 0.000 0.297 143 T C -1.555 173.231 174.700 0.144 0.000 1.108 143 T CA -0.573 61.587 62.100 0.101 0.000 1.004 143 T CB 3.000 71.900 68.868 0.053 0.000 1.159 143 T HN 0.722 nan 8.240 nan 0.000 0.499 144 D N -0.195 120.305 120.400 0.167 0.000 2.692 144 D HA 0.320 4.960 4.640 -0.000 0.000 0.290 144 D C -1.061 175.327 176.300 0.147 0.000 1.281 144 D CA -0.619 53.493 54.000 0.186 0.000 0.804 144 D CB 1.842 42.806 40.800 0.274 0.000 1.331 144 D HN 0.687 nan 8.370 nan 0.000 0.432 145 L N 1.205 122.506 121.223 0.129 0.000 2.331 145 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 145 L C -0.170 176.770 176.870 0.117 0.000 1.106 145 L CA -0.558 54.347 54.840 0.108 0.000 0.824 145 L CB 1.158 43.267 42.059 0.083 0.000 1.142 145 L HN 0.077 nan 8.230 nan 0.000 0.443 146 V N 2.244 122.244 119.914 0.142 0.000 2.735 146 V HA 0.593 4.712 4.120 -0.000 0.000 0.310 146 V C -0.202 175.969 176.094 0.129 0.000 1.061 146 V CA -0.436 61.957 62.300 0.155 0.000 0.913 146 V CB 2.088 34.069 31.823 0.263 0.000 1.005 146 V HN 0.844 nan 8.190 nan 0.000 0.428 147 S N 3.324 119.069 115.700 0.074 0.000 2.627 147 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 147 S C -0.880 173.730 174.600 0.015 0.000 1.127 147 S CA -0.588 57.645 58.200 0.054 0.000 0.863 147 S CB 2.028 65.247 63.200 0.032 0.000 1.121 147 S HN 0.556 nan 8.310 nan 0.000 0.479 148 I N 2.448 123.028 120.570 0.015 0.000 2.466 148 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 148 I C -2.073 174.027 176.117 -0.028 0.000 1.033 148 I CA -2.180 59.116 61.300 -0.006 0.000 1.123 148 I CB 1.865 39.873 38.000 0.013 0.000 1.237 148 I HN 0.385 nan 8.210 nan 0.000 0.460 149 P HA -0.204 nan 4.420 nan 0.000 0.217 149 P C 0.441 177.518 177.300 -0.372 0.000 1.158 149 P CA 1.629 64.583 63.100 -0.243 0.000 0.887 149 P CB 0.039 31.557 31.700 -0.303 0.000 0.792 150 H N -1.155 117.937 119.070 0.037 0.000 2.452 150 H HA 0.557 5.113 4.556 -0.000 0.000 0.240 150 H C 0.910 176.267 175.328 0.048 0.000 1.498 150 H CA 0.047 56.121 56.048 0.043 0.000 1.142 150 H CB -0.064 29.720 29.762 0.037 0.000 1.599 150 H HN 0.128 nan 8.280 nan 0.000 0.527 151 G N 0.729 109.585 108.800 0.094 0.000 2.846 151 G HA2 0.324 4.284 3.960 -0.000 0.000 0.299 151 G HA3 0.324 4.284 3.960 -0.000 0.000 0.299 151 G C -2.819 172.134 174.900 0.088 0.000 1.242 151 G CA -1.283 43.874 45.100 0.096 0.000 0.800 151 G HN -0.045 nan 8.290 nan 0.000 0.538 152 P HA 0.128 nan 4.420 nan 0.000 0.267 152 P C -0.416 176.917 177.300 0.054 0.000 1.200 152 P CA -0.052 63.096 63.100 0.081 0.000 0.772 152 P CB 0.480 32.218 31.700 0.063 0.000 0.855 153 N N 2.347 121.076 118.700 0.050 0.000 3.178 153 N HA 0.214 4.953 4.740 -0.000 0.000 0.300 153 N C -0.807 174.719 175.510 0.026 0.000 1.242 153 N CA -0.205 52.864 53.050 0.031 0.000 1.192 153 N CB -0.724 37.779 38.487 0.028 0.000 1.463 153 N HN 0.139 nan 8.380 nan 0.000 0.539 154 V N -1.977 117.951 119.914 0.025 0.000 3.159 154 V HA 0.711 4.830 4.120 -0.000 0.000 0.308 154 V C -0.153 175.953 176.094 0.021 0.000 1.190 154 V CA -0.834 61.476 62.300 0.018 0.000 1.037 154 V CB 1.778 33.605 31.823 0.005 0.000 1.060 154 V HN 0.085 nan 8.190 nan 0.000 0.437 155 T N 1.628 116.191 114.554 0.016 0.000 2.848 155 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 155 T C -0.764 173.944 174.700 0.013 0.000 0.995 155 T CA -0.369 61.748 62.100 0.028 0.000 0.970 155 T CB 1.575 70.461 68.868 0.030 0.000 0.976 155 T HN 0.805 nan 8.240 nan 0.000 0.441 156 V N 3.043 122.974 119.914 0.029 0.000 2.769 156 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 156 V C 0.014 176.134 176.094 0.043 0.000 1.061 156 V CA -1.171 61.122 62.300 -0.011 0.000 0.931 156 V CB 2.128 33.877 31.823 -0.124 0.000 1.010 156 V HN 0.734 nan 8.190 nan 0.000 0.433 157 R N 2.526 123.038 120.500 0.019 0.000 2.202 157 R HA 0.732 5.072 4.340 -0.000 0.000 0.334 157 R C -0.427 175.911 176.300 0.064 0.000 1.036 157 R CA 0.025 56.159 56.100 0.056 0.000 0.878 157 R CB 0.858 31.179 30.300 0.035 0.000 1.067 157 R HN 0.943 nan 8.270 nan 0.000 0.457 158 A N 3.998 126.907 122.820 0.148 0.000 2.479 158 A HA 0.451 4.771 4.320 -0.000 0.000 0.296 158 A C -1.045 176.677 177.584 0.230 0.000 1.121 158 A CA -1.076 51.080 52.037 0.198 0.000 0.743 158 A CB 1.302 20.524 19.000 0.370 0.000 1.323 158 A HN 0.768 nan 8.150 nan 0.000 0.415 159 N N 0.338 119.174 118.700 0.226 0.000 2.513 159 N HA 0.406 5.146 4.740 -0.000 0.000 0.268 159 N C -0.943 174.706 175.510 0.232 0.000 1.180 159 N CA 0.599 53.766 53.050 0.195 0.000 0.948 159 N CB 0.692 39.279 38.487 0.166 0.000 1.083 159 N HN 0.507 nan 8.380 nan 0.000 0.455 160 I N 0.842 121.483 120.570 0.118 0.000 2.534 160 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 160 I C -0.400 175.700 176.117 -0.029 0.000 1.077 160 I CA -0.987 60.273 61.300 -0.067 0.000 1.051 160 I CB 1.962 39.872 38.000 -0.151 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 5.019 127.759 122.820 -0.133 0.000 2.252 161 A HA 0.765 5.084 4.320 -0.000 0.000 0.309 161 A C 0.219 177.680 177.584 -0.204 0.000 1.285 161 A CA -0.444 51.536 52.037 -0.095 0.000 0.900 161 A CB 0.585 19.531 19.000 -0.090 0.000 1.157 161 A HN 0.800 nan 8.150 nan 0.000 0.536 162 A N 4.069 126.868 122.820 -0.036 0.000 2.437 162 A HA 0.513 4.833 4.320 -0.000 0.000 0.303 162 A C 0.131 177.674 177.584 -0.068 0.000 1.324 162 A CA -0.296 51.736 52.037 -0.007 0.000 0.983 162 A CB -0.558 18.476 19.000 0.056 0.000 1.142 162 A HN 0.773 nan 8.150 nan 0.000 0.541 163 I N 3.510 123.982 120.570 -0.162 0.000 2.581 163 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 163 I C 1.614 177.740 176.117 0.015 0.000 1.129 163 I CA 0.441 61.672 61.300 -0.115 0.000 1.397 163 I CB 0.832 38.708 38.000 -0.207 0.000 1.399 163 I HN 0.838 nan 8.210 nan 0.000 0.537 164 T N 1.250 115.842 114.554 0.063 0.000 2.990 164 T HA 0.278 4.628 4.350 -0.000 0.000 0.249 164 T C 0.535 175.284 174.700 0.082 0.000 1.039 164 T CA -0.041 62.083 62.100 0.039 0.000 1.036 164 T CB 0.290 69.177 68.868 0.031 0.000 0.994 164 T HN 0.545 nan 8.240 nan 0.000 0.489 165 E N 0.675 120.964 120.200 0.150 0.000 2.383 165 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 165 E C -1.406 175.341 176.600 0.245 0.000 0.918 165 E CA -0.890 55.614 56.400 0.172 0.000 0.764 165 E CB 2.480 32.258 29.700 0.131 0.000 1.252 165 E HN 0.388 nan 8.360 nan 0.000 0.449 166 S N 0.872 116.725 115.700 0.254 0.000 2.567 166 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 166 S C -1.835 172.909 174.600 0.239 0.000 1.152 166 S CA -1.039 57.318 58.200 0.261 0.000 0.835 166 S CB 1.996 65.350 63.200 0.256 0.000 1.115 166 S HN 0.440 nan 8.310 nan 0.000 0.459 167 D N 0.693 121.224 120.400 0.219 0.000 2.575 167 D HA 0.359 4.999 4.640 -0.000 0.000 0.250 167 D C -0.645 175.777 176.300 0.203 0.000 1.279 167 D CA -0.333 53.779 54.000 0.188 0.000 0.925 167 D CB 0.742 41.633 40.800 0.151 0.000 1.261 167 D HN 0.736 nan 8.370 nan 0.000 0.567 168 K N 2.199 122.722 120.400 0.205 0.000 3.069 168 K HA -0.251 4.069 4.320 -0.000 0.000 0.267 168 K C 0.284 177.010 176.600 0.210 0.000 1.082 168 K CA 0.492 56.898 56.287 0.198 0.000 0.782 168 K CB -1.399 31.194 32.500 0.156 0.000 1.230 168 K HN 0.416 nan 8.250 nan 0.000 0.488 169 F N 0.341 120.301 119.950 0.018 0.000 2.289 169 F HA 0.232 4.759 4.527 -0.000 0.000 0.280 169 F C 0.817 176.542 175.800 -0.126 0.000 1.045 169 F CA 0.155 58.095 58.000 -0.100 0.000 1.236 169 F CB 0.171 39.022 39.000 -0.249 0.000 1.116 169 F HN -0.042 nan 8.300 nan 0.000 0.550 170 F N 1.868 121.804 119.950 -0.024 0.000 2.553 170 F HA 0.207 4.734 4.527 -0.000 0.000 0.356 170 F C 0.122 175.816 175.800 -0.177 0.000 1.142 170 F CA 0.056 57.852 58.000 -0.339 0.000 1.322 170 F CB 0.114 38.907 39.000 -0.346 0.000 1.126 170 F HN -0.230 nan 8.300 nan 0.000 0.599 171 I N 2.203 122.569 120.570 -0.340 0.000 2.362 171 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 171 I C -0.048 175.768 176.117 -0.502 0.000 0.994 171 I CA -0.618 60.489 61.300 -0.323 0.000 1.158 171 I CB 1.388 39.173 38.000 -0.358 0.000 1.315 171 I HN 0.592 nan 8.210 nan 0.000 0.451 172 N N 4.860 123.044 118.700 -0.859 0.000 2.411 172 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 172 N C 1.062 176.257 175.510 -0.525 0.000 1.266 172 N CA 1.039 53.432 53.050 -1.095 0.000 0.889 172 N CB 0.441 38.067 38.487 -1.435 0.000 1.069 172 N HN 1.002 nan 8.380 nan 0.000 0.476 173 G N 1.784 110.356 108.800 -0.380 0.000 2.176 173 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 173 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 173 G C 0.935 175.699 174.900 -0.225 0.000 0.979 173 G CA 0.573 45.525 45.100 -0.247 0.000 0.641 173 G HN 0.758 nan 8.290 nan 0.000 0.530 174 S N 0.060 115.556 115.700 -0.340 0.000 2.423 174 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 174 S C 1.418 175.841 174.600 -0.296 0.000 1.014 174 S CA 1.444 59.441 58.200 -0.339 0.000 0.965 174 S CB -0.215 62.533 63.200 -0.753 0.000 0.785 174 S HN 1.643 nan 8.310 nan 0.000 0.495 175 N N 0.063 118.553 118.700 -0.349 0.000 2.948 175 N HA -0.117 4.623 4.740 -0.000 0.000 0.239 175 N C -0.379 174.853 175.510 -0.462 0.000 0.954 175 N CA 1.458 54.331 53.050 -0.295 0.000 0.941 175 N CB -1.825 36.558 38.487 -0.174 0.000 1.101 175 N HN 0.877 nan 8.380 nan 0.000 0.579 176 W N -0.287 120.732 121.300 -0.468 0.000 2.578 176 W HA 0.696 5.356 4.660 0.000 0.000 0.346 176 W C 0.158 176.581 176.519 -0.160 0.000 1.075 176 W CA -0.592 56.510 57.345 -0.405 0.000 1.233 176 W CB 0.523 29.784 29.460 -0.332 0.000 1.358 176 W HN -0.039 nan 8.180 nan 0.000 0.574 177 E N 1.211 121.555 120.200 0.239 0.000 2.630 177 E HA 0.345 4.694 4.350 -0.000 0.000 0.218 177 E C 0.532 177.377 176.600 0.407 0.000 0.977 177 E CA -0.024 56.472 56.400 0.161 0.000 1.038 177 E CB 1.381 31.051 29.700 -0.050 0.000 1.051 177 E HN 0.629 nan 8.360 nan 0.000 0.487 178 G N 0.106 109.214 108.800 0.513 0.000 2.600 178 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 178 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 178 G C -1.778 173.251 174.900 0.216 0.000 1.408 178 G CA -0.685 44.630 45.100 0.359 0.000 0.782 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.414 120.251 120.570 0.158 0.000 2.647 179 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 179 I C -1.563 174.663 176.117 0.183 0.000 1.078 179 I CA -1.262 60.073 61.300 0.058 0.000 1.048 179 I CB 2.195 40.306 38.000 0.186 0.000 1.239 179 I HN 0.432 nan 8.210 nan 0.000 0.421 180 L N 7.621 128.870 121.223 0.043 0.000 2.356 180 L HA 0.604 4.943 4.340 -0.000 0.000 0.264 180 L C -0.024 176.834 176.870 -0.019 0.000 1.029 180 L CA -0.101 54.733 54.840 -0.009 0.000 0.897 180 L CB 0.909 42.817 42.059 -0.252 0.000 1.256 180 L HN 0.622 nan 8.230 nan 0.000 0.444 181 G N 4.731 113.590 108.800 0.098 0.000 2.367 181 G HA2 0.330 4.290 3.960 -0.000 0.000 0.280 181 G HA3 0.330 4.290 3.960 -0.000 0.000 0.280 181 G C 0.490 175.409 174.900 0.031 0.000 1.175 181 G CA -0.324 44.830 45.100 0.090 0.000 1.001 181 G HN 0.723 nan 8.290 nan 0.000 0.437 182 L N 2.035 123.236 121.223 -0.037 0.000 2.607 182 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 182 L C 1.938 178.806 176.870 -0.002 0.000 1.123 182 L CA -0.124 54.661 54.840 -0.091 0.000 0.890 182 L CB -0.101 41.730 42.059 -0.380 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.851 121.951 122.820 -0.030 0.000 2.260 183 A HA 0.365 4.685 4.320 -0.000 0.000 0.278 183 A C -0.567 176.822 177.584 -0.326 0.000 1.269 183 A CA -0.157 51.711 52.037 -0.282 0.000 0.824 183 A CB 0.004 18.907 19.000 -0.162 0.000 1.238 183 A HN 0.094 nan 8.150 nan 0.000 0.507 184 Y N -1.590 118.608 120.300 -0.170 0.000 2.298 184 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 184 Y C 1.700 177.587 175.900 -0.022 0.000 1.293 184 Y CA 0.298 58.363 58.100 -0.058 0.000 1.388 184 Y CB 0.651 39.082 38.460 -0.049 0.000 1.309 184 Y HN 0.663 nan 8.280 nan 0.000 0.544 185 A N 0.511 123.447 122.820 0.192 0.000 1.978 185 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 185 A C 2.010 179.642 177.584 0.080 0.000 1.170 185 A CA 1.929 54.033 52.037 0.111 0.000 0.636 185 A CB -0.806 18.256 19.000 0.102 0.000 0.810 185 A HN 0.960 nan 8.150 nan 0.000 0.448 186 E N 0.090 120.349 120.200 0.097 0.000 2.171 186 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 186 E C 1.483 178.114 176.600 0.052 0.000 0.997 186 E CA 1.574 58.017 56.400 0.071 0.000 0.810 186 E CB -0.243 29.514 29.700 0.094 0.000 0.738 186 E HN 0.851 nan 8.360 nan 0.000 0.467 187 I N -2.640 117.935 120.570 0.008 0.000 3.914 187 I HA 0.409 4.579 4.170 -0.000 0.000 0.333 187 I C 0.420 176.494 176.117 -0.071 0.000 1.449 187 I CA -0.625 60.629 61.300 -0.078 0.000 1.135 187 I CB 0.482 38.301 38.000 -0.301 0.000 1.073 187 I HN -0.106 nan 8.210 nan 0.000 0.401 188 A N 1.531 124.342 122.820 -0.016 0.000 2.371 188 A HA 0.667 4.986 4.320 -0.000 0.000 0.257 188 A C -0.082 177.492 177.584 -0.017 0.000 1.089 188 A CA -0.258 51.781 52.037 0.003 0.000 0.794 188 A CB 0.418 19.446 19.000 0.047 0.000 1.029 188 A HN 0.420 nan 8.150 nan 0.000 0.488 189 R N 1.536 122.020 120.500 -0.027 0.000 2.604 189 R HA 0.475 4.814 4.340 -0.000 0.000 0.287 189 R C -1.851 174.456 176.300 0.012 0.000 0.970 189 R CA -2.234 53.836 56.100 -0.050 0.000 0.946 189 R CB 0.930 31.136 30.300 -0.156 0.000 1.127 189 R HN 0.521 nan 8.270 nan 0.000 0.473 190 P HA -0.055 nan 4.420 nan 0.000 0.225 190 P C -0.888 176.411 177.300 -0.001 0.000 1.156 190 P CA 0.972 64.072 63.100 -0.001 0.000 0.787 190 P CB 0.413 32.124 31.700 0.019 0.000 0.802 191 D N -1.999 118.408 120.400 0.011 0.000 2.768 191 D HA 0.080 4.720 4.640 -0.000 0.000 0.327 191 D C -0.143 176.170 176.300 0.022 0.000 1.302 191 D CA -0.645 53.362 54.000 0.012 0.000 0.897 191 D CB -0.362 40.446 40.800 0.013 0.000 1.420 191 D HN -0.307 nan 8.370 nan 0.000 0.494 192 D N -0.741 119.672 120.400 0.023 0.000 2.378 192 D HA -0.093 4.547 4.640 -0.000 0.000 0.227 192 D C 1.315 177.637 176.300 0.036 0.000 1.012 192 D CA 0.802 54.821 54.000 0.033 0.000 0.905 192 D CB -0.393 40.425 40.800 0.030 0.000 0.895 192 D HN 0.296 nan 8.370 nan 0.000 0.532 193 S N -0.536 115.183 115.700 0.031 0.000 2.489 193 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 193 S C 0.897 175.522 174.600 0.041 0.000 0.995 193 S CA -0.499 57.719 58.200 0.031 0.000 0.934 193 S CB -0.472 62.743 63.200 0.025 0.000 0.771 193 S HN 0.227 nan 8.310 nan 0.000 0.522 194 L N 3.390 124.643 121.223 0.050 0.000 2.401 194 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 194 L C 0.210 177.126 176.870 0.076 0.000 1.151 194 L CA -0.208 54.671 54.840 0.066 0.000 0.942 194 L CB -0.105 42.000 42.059 0.077 0.000 1.283 194 L HN 0.291 nan 8.230 nan 0.000 0.442 195 E N 6.203 126.444 120.200 0.068 0.000 2.585 195 E HA 0.036 4.386 4.350 -0.000 0.000 0.252 195 E C -2.126 174.531 176.600 0.094 0.000 0.981 195 E CA -1.253 55.187 56.400 0.067 0.000 0.943 195 E CB 0.534 30.258 29.700 0.041 0.000 0.923 195 E HN 0.425 nan 8.360 nan 0.000 0.486 196 P HA -0.035 nan 4.420 nan 0.000 0.272 196 P C -0.071 177.308 177.300 0.132 0.000 1.230 196 P CA -0.193 62.990 63.100 0.138 0.000 0.788 196 P CB 0.379 32.148 31.700 0.116 0.000 0.949 197 F N 1.911 121.881 119.950 0.033 0.000 2.065 197 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 197 F C 1.973 177.736 175.800 -0.062 0.000 1.112 197 F CA 1.562 59.528 58.000 -0.057 0.000 1.212 197 F CB -0.781 38.074 39.000 -0.243 0.000 0.975 197 F HN 0.212 nan 8.300 nan 0.000 0.476 198 F N 1.338 121.211 119.950 -0.128 0.000 2.216 198 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 198 F C 1.924 177.604 175.800 -0.199 0.000 1.085 198 F CA 2.123 59.998 58.000 -0.209 0.000 1.326 198 F CB -0.628 38.340 39.000 -0.054 0.000 1.027 198 F HN 0.053 nan 8.300 nan 0.000 0.497 199 D N -1.217 119.174 120.400 -0.015 0.000 2.117 199 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 199 D C 2.364 178.564 176.300 -0.165 0.000 0.982 199 D CA 1.509 55.493 54.000 -0.027 0.000 0.828 199 D CB -0.148 40.680 40.800 0.047 0.000 0.967 199 D HN 0.128 nan 8.370 nan 0.000 0.464 200 S N 0.288 115.845 115.700 -0.238 0.000 2.368 200 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 200 S C 1.774 176.140 174.600 -0.389 0.000 1.029 200 S CA 0.333 58.375 58.200 -0.264 0.000 0.988 200 S CB -0.268 62.785 63.200 -0.246 0.000 0.838 200 S HN 0.176 nan 8.310 nan 0.000 0.462 201 L N 2.061 122.887 121.223 -0.661 0.000 1.989 201 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 201 L C 2.213 178.799 176.870 -0.474 0.000 1.071 201 L CA 1.768 56.195 54.840 -0.687 0.000 0.749 201 L CB -0.827 40.620 42.059 -1.020 0.000 0.890 201 L HN 0.138 nan 8.230 nan 0.000 0.431 202 V N -0.148 119.475 119.914 -0.486 0.000 2.407 202 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 202 V C 2.657 178.632 176.094 -0.198 0.000 1.055 202 V CA 2.130 64.254 62.300 -0.292 0.000 1.049 202 V CB -0.730 30.986 31.823 -0.178 0.000 0.662 202 V HN 0.551 nan 8.190 nan 0.000 0.455 203 K N -0.274 120.016 120.400 -0.183 0.000 2.103 203 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 203 K C 2.063 178.572 176.600 -0.152 0.000 1.052 203 K CA 1.334 57.538 56.287 -0.138 0.000 0.945 203 K CB -0.006 32.433 32.500 -0.102 0.000 0.722 203 K HN 0.510 nan 8.250 nan 0.000 0.443 204 Q N 0.062 119.762 119.800 -0.168 0.000 2.424 204 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 204 Q C 0.376 176.296 176.000 -0.134 0.000 0.933 204 Q CA 0.736 56.457 55.803 -0.137 0.000 0.929 204 Q CB 0.958 29.622 28.738 -0.123 0.000 1.037 204 Q HN 0.372 nan 8.270 nan 0.000 0.511 205 T N -4.112 110.343 114.554 -0.166 0.000 2.742 205 T HA 0.283 4.633 4.350 -0.000 0.000 0.282 205 T C -0.115 174.476 174.700 -0.182 0.000 1.025 205 T CA -0.772 61.265 62.100 -0.106 0.000 1.020 205 T CB 0.942 69.772 68.868 -0.063 0.000 1.317 205 T HN 0.006 nan 8.240 nan 0.000 0.538 206 H N -0.916 118.132 119.070 -0.038 0.000 2.517 206 H HA 0.493 5.049 4.556 -0.000 0.000 0.282 206 H C 0.264 175.589 175.328 -0.006 0.000 1.023 206 H CA -0.207 55.831 56.048 -0.017 0.000 1.169 206 H CB -0.116 29.645 29.762 -0.002 0.000 1.454 206 H HN 0.293 nan 8.280 nan 0.000 0.556 207 V N 3.139 123.081 119.914 0.047 0.000 2.540 207 V HA 0.020 4.140 4.120 -0.000 0.000 0.297 207 V C -1.757 174.364 176.094 0.045 0.000 1.024 207 V CA -1.351 60.972 62.300 0.039 0.000 1.105 207 V CB 0.607 32.406 31.823 -0.040 0.000 0.938 207 V HN 0.212 nan 8.190 nan 0.000 0.482 208 P HA 0.010 nan 4.420 nan 0.000 0.267 208 P C -0.051 177.354 177.300 0.175 0.000 1.200 208 P CA -0.098 63.075 63.100 0.121 0.000 0.772 208 P CB 0.264 32.044 31.700 0.133 0.000 0.855 209 N N 3.211 122.022 118.700 0.185 0.000 2.971 209 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 209 N C -0.897 174.802 175.510 0.315 0.000 1.210 209 N CA 0.318 53.556 53.050 0.313 0.000 1.157 209 N CB -1.145 37.479 38.487 0.228 0.000 1.450 209 N HN 0.339 nan 8.380 nan 0.000 0.527 210 L N 1.597 123.049 121.223 0.381 0.000 2.731 210 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 210 L C -1.908 175.090 176.870 0.214 0.000 0.947 210 L CA -0.911 54.016 54.840 0.145 0.000 0.914 210 L CB 0.954 43.044 42.059 0.053 0.000 1.470 210 L HN 0.159 nan 8.230 nan 0.000 0.421 211 F N 1.118 121.014 119.950 -0.089 0.000 2.645 211 F HA 0.901 5.428 4.527 -0.000 0.000 0.310 211 F C -1.123 174.618 175.800 -0.098 0.000 1.102 211 F CA -0.409 57.529 58.000 -0.103 0.000 0.952 211 F CB 1.768 40.644 39.000 -0.206 0.000 1.326 211 F HN 0.485 nan 8.300 nan 0.000 0.456 212 S N 2.129 117.873 115.700 0.072 0.000 2.536 212 S HA 0.848 5.318 4.470 -0.000 0.000 0.287 212 S C -1.548 173.128 174.600 0.127 0.000 1.101 212 S CA -0.818 57.326 58.200 -0.093 0.000 0.950 212 S CB 1.816 64.803 63.200 -0.355 0.000 1.056 212 S HN 0.865 nan 8.310 nan 0.000 0.481 213 L N 2.045 123.326 121.223 0.096 0.000 2.341 213 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 213 L C -0.279 176.719 176.870 0.213 0.000 1.005 213 L CA -0.453 54.487 54.840 0.167 0.000 0.818 213 L CB 2.013 44.170 42.059 0.163 0.000 1.259 213 L HN 0.793 nan 8.230 nan 0.000 0.418 214 Q N 4.706 124.617 119.800 0.186 0.000 2.454 214 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 214 Q C -1.676 174.279 176.000 -0.074 0.000 1.034 214 Q CA -0.505 55.380 55.803 0.136 0.000 0.736 214 Q CB 1.179 29.968 28.738 0.086 0.000 1.210 214 Q HN 0.627 nan 8.270 nan 0.000 0.500 215 L N 3.154 124.271 121.223 -0.177 0.000 2.265 215 L HA 0.461 4.801 4.340 -0.000 0.000 0.288 215 L C -0.570 176.112 176.870 -0.313 0.000 1.058 215 L CA -0.791 53.736 54.840 -0.523 0.000 0.809 215 L CB 1.175 42.825 42.059 -0.682 0.000 1.179 215 L HN 0.650 nan 8.230 nan 0.000 0.429 216 c N 3.280 121.729 118.600 -0.252 0.000 2.239 216 c HA 0.497 5.067 4.570 -0.000 0.000 0.323 216 c C 1.058 175.184 174.090 0.061 0.000 1.205 216 c CA -0.956 55.341 56.329 -0.054 0.000 1.584 216 c CB 0.142 42.633 42.510 -0.031 0.000 2.201 216 c HN 0.927 nan 8.230 nan 0.000 0.475 217 G N 1.812 110.641 108.800 0.048 0.000 2.432 217 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 217 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 217 G C 0.811 175.656 174.900 -0.091 0.000 1.238 217 G CA 0.233 45.361 45.100 0.047 0.000 0.838 217 G HN 0.962 nan 8.290 nan 0.000 0.547 218 A N 0.912 123.595 122.820 -0.227 0.000 2.014 218 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 218 A C 2.191 179.418 177.584 -0.595 0.000 1.163 218 A CA 1.683 53.393 52.037 -0.544 0.000 0.652 218 A CB -0.475 17.957 19.000 -0.945 0.000 0.808 218 A HN 2.299 nan 8.150 nan 0.000 0.449 219 G N -2.394 106.228 108.800 -0.297 0.000 2.195 219 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 219 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 219 G C 0.142 175.145 174.900 0.171 0.000 0.984 219 G CA 0.475 45.561 45.100 -0.024 0.000 0.633 219 G HN 1.408 nan 8.290 nan 0.000 0.525 220 F N -1.732 118.262 119.950 0.074 0.000 2.685 220 F HA 0.821 5.347 4.527 -0.000 0.000 0.315 220 F C -2.928 172.877 175.800 0.007 0.000 1.126 220 F CA -3.048 54.975 58.000 0.039 0.000 0.950 220 F CB 0.207 39.226 39.000 0.031 0.000 1.360 220 F HN -0.055 nan 8.300 nan 0.000 0.469 221 P HA 0.400 nan 4.420 nan 0.000 0.275 221 P C -1.149 176.235 177.300 0.140 0.000 1.227 221 P CA -0.121 63.029 63.100 0.083 0.000 0.781 221 P CB 0.837 32.567 31.700 0.049 0.000 0.906 222 L N 3.036 124.284 121.223 0.041 0.000 2.325 222 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 222 L C 0.787 177.676 176.870 0.031 0.000 1.004 222 L CA -0.943 53.930 54.840 0.055 0.000 0.823 222 L CB 1.285 43.338 42.059 -0.010 0.000 1.236 222 L HN 0.421 nan 8.230 nan 0.000 0.415 223 N N 1.618 120.342 118.700 0.041 0.000 2.285 223 N HA -0.002 4.737 4.740 -0.000 0.000 0.262 223 N C 0.703 176.215 175.510 0.004 0.000 1.299 223 N CA -0.342 52.717 53.050 0.015 0.000 0.930 223 N CB 0.395 38.890 38.487 0.014 0.000 1.157 223 N HN 0.620 nan 8.380 nan 0.000 0.532 224 Q N -0.587 119.207 119.800 -0.010 0.000 2.014 224 Q HA -0.266 4.073 4.340 -0.000 0.000 0.207 224 Q C 1.731 177.727 176.000 -0.006 0.000 0.993 224 Q CA 3.039 58.831 55.803 -0.019 0.000 0.850 224 Q CB -0.365 28.353 28.738 -0.032 0.000 0.916 224 Q HN 0.828 nan 8.270 nan 0.000 0.417 225 S N -0.394 115.305 115.700 -0.003 0.000 2.368 225 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 225 S C 1.665 176.275 174.600 0.017 0.000 1.029 225 S CA 1.257 59.459 58.200 0.004 0.000 0.988 225 S CB -0.393 62.808 63.200 0.002 0.000 0.838 225 S HN 0.440 nan 8.310 nan 0.000 0.462 226 E N 0.721 120.936 120.200 0.025 0.000 2.038 226 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 226 E C 2.182 178.802 176.600 0.034 0.000 1.000 226 E CA 1.302 57.726 56.400 0.040 0.000 0.803 226 E CB -0.484 29.254 29.700 0.063 0.000 0.750 226 E HN 0.364 nan 8.360 nan 0.000 0.448 227 V N 1.224 121.152 119.914 0.024 0.000 2.720 227 V HA -0.200 3.920 4.120 -0.000 0.000 0.256 227 V C 1.870 177.990 176.094 0.043 0.000 1.082 227 V CA 1.354 63.665 62.300 0.019 0.000 1.101 227 V CB -0.199 31.629 31.823 0.008 0.000 0.693 227 V HN 0.244 nan 8.190 nan 0.000 0.479 228 L N -0.439 120.813 121.223 0.049 0.000 2.240 228 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 228 L C 2.450 179.353 176.870 0.055 0.000 1.106 228 L CA 1.201 56.084 54.840 0.072 0.000 0.793 228 L CB -0.499 41.590 42.059 0.050 0.000 0.927 228 L HN 0.397 nan 8.230 nan 0.000 0.446 229 A N -1.490 121.351 122.820 0.036 0.000 2.115 229 A HA 0.062 4.382 4.320 -0.000 0.000 0.211 229 A C 1.347 178.943 177.584 0.019 0.000 1.169 229 A CA 0.077 52.130 52.037 0.027 0.000 0.787 229 A CB 0.043 19.058 19.000 0.025 0.000 0.858 229 A HN 0.227 nan 8.150 nan 0.000 0.474 230 S N 0.050 115.762 115.700 0.019 0.000 2.580 230 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 230 S C -0.092 174.503 174.600 -0.007 0.000 1.329 230 S CA -0.349 57.858 58.200 0.012 0.000 1.036 230 S CB 0.665 63.872 63.200 0.013 0.000 0.919 230 S HN 0.225 nan 8.310 nan 0.000 0.515 231 V N 5.081 124.990 119.914 -0.009 0.000 2.455 231 V HA 0.334 4.454 4.120 -0.000 0.000 0.273 231 V C 1.486 177.579 176.094 -0.001 0.000 1.045 231 V CA 0.430 62.717 62.300 -0.022 0.000 0.976 231 V CB 0.836 32.645 31.823 -0.024 0.000 0.993 231 V HN 1.119 nan 8.190 nan 0.000 0.475 232 G N 2.950 111.757 108.800 0.011 0.000 2.777 232 G HA2 0.521 4.481 3.960 -0.000 0.000 0.211 232 G HA3 0.521 4.481 3.960 -0.000 0.000 0.211 232 G C 0.607 175.551 174.900 0.074 0.000 1.149 232 G CA 0.692 45.873 45.100 0.134 0.000 0.785 232 G HN 1.260 nan 8.290 nan 0.000 0.536 233 G N -1.148 107.645 108.800 -0.011 0.000 2.291 233 G HA2 0.373 4.333 3.960 -0.000 0.000 0.249 233 G HA3 0.373 4.333 3.960 -0.000 0.000 0.249 233 G C -1.196 173.679 174.900 -0.041 0.000 1.340 233 G CA 0.008 45.074 45.100 -0.057 0.000 1.017 233 G HN 0.741 nan 8.290 nan 0.000 0.470 234 S N -0.499 115.185 115.700 -0.027 0.000 2.540 234 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 234 S C -0.606 174.023 174.600 0.049 0.000 1.123 234 S CA -0.383 57.824 58.200 0.012 0.000 0.907 234 S CB 1.804 65.020 63.200 0.028 0.000 1.081 234 S HN 1.013 nan 8.310 nan 0.000 0.476 235 M N 4.063 123.693 119.600 0.049 0.000 2.053 235 M HA 0.491 4.971 4.480 -0.000 0.000 0.297 235 M C -1.876 174.468 176.300 0.073 0.000 0.921 235 M CA -0.658 54.681 55.300 0.064 0.000 0.918 235 M CB 0.295 32.897 32.600 0.004 0.000 1.499 235 M HN 0.472 nan 8.290 nan 0.000 0.422 236 I N 6.610 127.233 120.570 0.089 0.000 2.301 236 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 236 I C -0.169 175.947 176.117 -0.002 0.000 1.046 236 I CA -0.345 60.943 61.300 -0.020 0.000 1.282 236 I CB 0.431 38.364 38.000 -0.111 0.000 1.409 236 I HN 0.743 nan 8.210 nan 0.000 0.484 237 I N 5.454 126.038 120.570 0.023 0.000 2.312 237 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 237 I C 1.174 177.338 176.117 0.078 0.000 1.031 237 I CA 0.062 61.451 61.300 0.149 0.000 1.293 237 I CB 1.145 39.250 38.000 0.175 0.000 1.403 237 I HN 0.873 nan 8.210 nan 0.000 0.484 238 G N 4.034 112.928 108.800 0.157 0.000 2.157 238 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.248 238 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.248 238 G C 0.207 175.110 174.900 0.004 0.000 0.979 238 G CA -0.173 44.999 45.100 0.120 0.000 0.650 238 G HN 1.115 nan 8.290 nan 0.000 0.529 239 G N -1.249 107.412 108.800 -0.232 0.000 2.554 239 G HA2 0.656 4.616 3.960 -0.000 0.000 0.306 239 G HA3 0.656 4.616 3.960 -0.000 0.000 0.306 239 G C -1.566 173.168 174.900 -0.277 0.000 1.320 239 G CA -0.470 44.434 45.100 -0.327 0.000 0.800 239 G HN 0.770 nan 8.290 nan 0.000 0.481 240 I N 1.025 121.585 120.570 -0.016 0.000 2.478 240 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 240 I C -1.403 174.980 176.117 0.444 0.000 1.042 240 I CA -0.630 60.816 61.300 0.244 0.000 1.067 240 I CB 2.304 40.497 38.000 0.322 0.000 1.233 240 I HN 0.345 nan 8.210 nan 0.000 0.431 241 D N 5.511 126.193 120.400 0.470 0.000 2.329 241 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 241 D C 0.871 177.413 176.300 0.403 0.000 1.088 241 D CA -0.204 54.035 54.000 0.400 0.000 0.835 241 D CB 0.850 41.818 40.800 0.281 0.000 1.078 241 D HN 0.610 nan 8.370 nan 0.000 0.495 242 H N 1.239 120.436 119.070 0.211 0.000 2.518 242 H HA -0.098 4.458 4.556 -0.000 0.000 0.289 242 H C 1.913 177.084 175.328 -0.262 0.000 1.051 242 H CA 0.809 56.861 56.048 0.006 0.000 1.280 242 H CB 0.585 30.333 29.762 -0.024 0.000 1.380 242 H HN 0.328 nan 8.280 nan 0.000 0.566 243 S N 0.538 116.228 115.700 -0.016 0.000 2.562 243 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 243 S C 1.661 176.173 174.600 -0.146 0.000 0.975 243 S CA 0.106 58.249 58.200 -0.095 0.000 0.918 243 S CB -0.195 62.980 63.200 -0.042 0.000 0.772 243 S HN 0.342 nan 8.310 nan 0.000 0.531 244 L N 0.499 121.602 121.223 -0.201 0.000 2.591 244 L HA 0.303 4.643 4.340 -0.000 0.000 0.228 244 L C 0.414 177.170 176.870 -0.190 0.000 1.133 244 L CA -0.135 54.513 54.840 -0.321 0.000 0.880 244 L CB -0.507 41.100 42.059 -0.753 0.000 1.033 244 L HN 0.589 nan 8.230 nan 0.000 0.450 245 Y N -2.423 117.748 120.300 -0.215 0.000 2.655 245 Y HA 0.673 5.223 4.550 -0.000 0.000 0.336 245 Y C -0.416 175.473 175.900 -0.020 0.000 1.154 245 Y CA -1.603 56.460 58.100 -0.062 0.000 1.055 245 Y CB 0.904 39.402 38.460 0.063 0.000 1.295 245 Y HN -0.102 nan 8.280 nan 0.000 0.465 246 T N -1.014 113.593 114.554 0.089 0.000 2.916 246 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 246 T C 0.327 175.113 174.700 0.143 0.000 1.055 246 T CA -0.277 61.817 62.100 -0.010 0.000 1.009 246 T CB 1.102 69.974 68.868 0.005 0.000 1.118 246 T HN 2.371 nan 8.240 nan 0.000 0.497 247 G N 1.387 110.230 108.800 0.073 0.000 2.642 247 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.231 247 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.231 247 G C -0.237 174.774 174.900 0.186 0.000 1.338 247 G CA -0.294 44.879 45.100 0.121 0.000 0.883 247 G HN 1.240 nan 8.290 nan 0.000 0.570 248 S N -0.805 114.987 115.700 0.154 0.000 2.654 248 S HA 0.688 5.157 4.470 -0.000 0.000 0.283 248 S C 0.352 174.946 174.600 -0.011 0.000 1.180 248 S CA -0.571 57.660 58.200 0.052 0.000 1.021 248 S CB 1.503 64.643 63.200 -0.100 0.000 1.018 248 S HN 0.647 nan 8.310 nan 0.000 0.532 249 L N 1.793 122.888 121.223 -0.213 0.000 2.276 249 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 249 L C -1.224 175.310 176.870 -0.560 0.000 1.061 249 L CA -0.274 54.324 54.840 -0.404 0.000 0.807 249 L CB 0.650 42.402 42.059 -0.512 0.000 1.177 249 L HN 0.650 nan 8.230 nan 0.000 0.429 250 W N 2.686 123.598 121.300 -0.646 0.000 2.632 250 W HA 0.464 5.123 4.660 -0.000 0.000 0.328 250 W C -0.764 175.184 176.519 -0.951 0.000 1.044 250 W CA -0.235 56.597 57.345 -0.854 0.000 1.225 250 W CB 1.254 29.872 29.460 -1.402 0.000 1.396 250 W HN 0.204 nan 8.180 nan 0.000 0.499 251 Y N 1.382 121.526 120.300 -0.260 0.000 2.409 251 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 251 Y C 0.534 176.615 175.900 0.302 0.000 1.033 251 Y CA -0.830 57.265 58.100 -0.008 0.000 1.094 251 Y CB 2.187 40.621 38.460 -0.045 0.000 1.210 251 Y HN 0.159 nan 8.280 nan 0.000 0.456 252 T N 4.285 119.166 114.554 0.545 0.000 2.885 252 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 252 T C -2.885 171.999 174.700 0.307 0.000 1.019 252 T CA -2.663 59.727 62.100 0.483 0.000 1.010 252 T CB 1.196 70.308 68.868 0.407 0.000 1.022 252 T HN 0.248 nan 8.240 nan 0.000 0.466 253 P HA 0.354 nan 4.420 nan 0.000 0.275 253 P C -0.589 176.818 177.300 0.178 0.000 1.228 253 P CA -0.334 62.871 63.100 0.175 0.000 0.786 253 P CB 0.375 32.157 31.700 0.138 0.000 0.927 254 I N 3.404 124.079 120.570 0.175 0.000 2.347 254 I HA 0.144 4.314 4.170 -0.000 0.000 0.294 254 I C 2.003 178.218 176.117 0.162 0.000 1.090 254 I CA -0.078 61.348 61.300 0.210 0.000 1.314 254 I CB 0.338 38.488 38.000 0.250 0.000 1.423 254 I HN 0.442 nan 8.210 nan 0.000 0.503 255 R N 5.633 126.239 120.500 0.177 0.000 2.096 255 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 255 R C 0.854 177.218 176.300 0.107 0.000 1.139 255 R CA 1.560 57.747 56.100 0.145 0.000 0.952 255 R CB 0.234 30.640 30.300 0.178 0.000 0.854 255 R HN 0.603 nan 8.270 nan 0.000 0.436 256 R N -0.081 120.513 120.500 0.156 0.000 2.604 256 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 256 R C -1.627 174.740 176.300 0.111 0.000 1.052 256 R CA -0.478 55.653 56.100 0.052 0.000 0.902 256 R CB 1.584 31.840 30.300 -0.073 0.000 1.233 256 R HN 0.027 nan 8.270 nan 0.000 0.455 257 E N 4.656 124.756 120.200 -0.166 0.000 1.856 257 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 257 E C -0.270 176.197 176.600 -0.221 0.000 1.137 257 E CA -0.019 56.029 56.400 -0.586 0.000 1.007 257 E CB 0.254 29.274 29.700 -1.133 0.000 1.117 257 E HN 0.513 nan 8.360 nan 0.000 0.438 258 W N 1.742 122.948 121.300 -0.157 0.000 4.757 258 W HA 0.189 4.849 4.660 -0.000 0.000 0.172 258 W C -0.385 176.107 176.519 -0.044 0.000 3.206 258 W CA -0.201 57.103 57.345 -0.067 0.000 1.735 258 W CB -0.370 29.034 29.460 -0.092 0.000 1.720 258 W HN 0.058 nan 8.180 nan 0.000 0.705 259 Y N 0.401 120.521 120.300 -0.300 0.000 2.408 259 Y HA 0.397 4.947 4.550 -0.000 0.000 0.324 259 Y C -0.277 175.564 175.900 -0.097 0.000 1.302 259 Y CA -0.739 57.169 58.100 -0.319 0.000 1.384 259 Y CB 0.313 38.431 38.460 -0.570 0.000 1.367 259 Y HN -0.197 nan 8.280 nan 0.000 0.525 260 Y N 1.021 121.525 120.300 0.339 0.000 2.632 260 Y HA 0.119 4.669 4.550 -0.000 0.000 0.336 260 Y C 0.340 176.396 175.900 0.260 0.000 1.237 260 Y CA -0.375 57.942 58.100 0.363 0.000 1.595 260 Y CB -0.152 38.552 38.460 0.407 0.000 1.508 260 Y HN 0.413 nan 8.280 nan 0.000 0.480 261 E N 2.833 123.236 120.200 0.339 0.000 2.313 261 E HA 0.459 4.809 4.350 -0.000 0.000 0.276 261 E C -0.797 175.957 176.600 0.257 0.000 1.031 261 E CA -0.560 56.005 56.400 0.276 0.000 0.857 261 E CB 0.840 30.781 29.700 0.401 0.000 1.040 261 E HN 0.401 nan 8.360 nan 0.000 0.408 262 V N 1.568 121.598 119.914 0.194 0.000 3.158 262 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 262 V C -0.467 175.698 176.094 0.120 0.000 1.181 262 V CA -1.045 61.350 62.300 0.159 0.000 1.054 262 V CB 1.657 33.566 31.823 0.143 0.000 1.085 262 V HN 0.644 nan 8.190 nan 0.000 0.446 263 I N 1.754 122.376 120.570 0.087 0.000 2.410 263 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 263 I C -0.753 175.373 176.117 0.015 0.000 1.009 263 I CA -0.423 60.920 61.300 0.073 0.000 1.111 263 I CB 1.790 39.842 38.000 0.086 0.000 1.262 263 I HN 0.504 nan 8.210 nan 0.000 0.443 264 I N 6.817 127.402 120.570 0.024 0.000 2.342 264 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 264 I C 1.141 177.292 176.117 0.057 0.000 1.010 264 I CA -0.243 61.040 61.300 -0.028 0.000 1.308 264 I CB 1.624 39.590 38.000 -0.055 0.000 1.400 264 I HN 0.487 nan 8.210 nan 0.000 0.488 265 V N 2.832 122.752 119.914 0.010 0.000 3.661 265 V HA 0.381 4.500 4.120 -0.000 0.000 0.271 265 V C 0.564 176.681 176.094 0.039 0.000 1.315 265 V CA 0.105 62.436 62.300 0.053 0.000 1.072 265 V CB -0.081 31.745 31.823 0.006 0.000 0.830 265 V HN 0.864 nan 8.190 nan 0.000 0.443 266 R N -0.341 120.113 120.500 -0.077 0.000 2.634 266 R HA 0.680 5.020 4.340 -0.000 0.000 0.263 266 R C -2.452 173.667 176.300 -0.303 0.000 1.060 266 R CA -0.379 55.596 56.100 -0.208 0.000 0.898 266 R CB 2.669 32.626 30.300 -0.571 0.000 1.253 266 R HN 0.059 nan 8.270 nan 0.000 0.461 267 V N 2.734 122.418 119.914 -0.382 0.000 2.709 267 V HA 0.501 4.620 4.120 -0.000 0.000 0.308 267 V C -0.758 175.245 176.094 -0.151 0.000 1.062 267 V CA -0.716 61.379 62.300 -0.341 0.000 0.901 267 V CB 2.016 33.466 31.823 -0.623 0.000 1.003 267 V HN 0.799 nan 8.190 nan 0.000 0.425 268 E N 4.102 124.264 120.200 -0.063 0.000 2.317 268 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 268 E C -1.543 175.055 176.600 -0.003 0.000 0.885 268 E CA -0.845 55.543 56.400 -0.020 0.000 0.760 268 E CB 2.722 32.442 29.700 0.033 0.000 1.227 268 E HN 0.372 nan 8.360 nan 0.000 0.434 269 I N 3.115 123.690 120.570 0.010 0.000 2.420 269 I HA 0.210 4.379 4.170 -0.000 0.000 0.282 269 I C -0.230 175.919 176.117 0.053 0.000 1.019 269 I CA -0.692 60.630 61.300 0.037 0.000 1.130 269 I CB 0.626 38.641 38.000 0.025 0.000 1.262 269 I HN 0.596 nan 8.210 nan 0.000 0.454 270 N N 5.077 123.824 118.700 0.079 0.000 2.725 270 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 270 N C 1.240 176.781 175.510 0.050 0.000 1.031 270 N CA 1.357 54.454 53.050 0.077 0.000 0.720 270 N CB -0.737 37.799 38.487 0.082 0.000 0.930 270 N HN 1.111 nan 8.380 nan 0.000 0.543 271 G N -1.008 107.819 108.800 0.044 0.000 2.245 271 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.264 271 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.264 271 G C -0.007 174.899 174.900 0.009 0.000 0.985 271 G CA 0.776 45.894 45.100 0.031 0.000 0.625 271 G HN 0.738 nan 8.290 nan 0.000 0.536 272 Q N 1.084 120.888 119.800 0.008 0.000 2.294 272 Q HA 0.444 4.784 4.340 -0.000 0.000 0.257 272 Q C -0.323 175.665 176.000 -0.021 0.000 0.955 272 Q CA -0.534 55.264 55.803 -0.007 0.000 0.936 272 Q CB 0.572 29.309 28.738 -0.002 0.000 1.188 272 Q HN 0.253 nan 8.270 nan 0.000 0.420 273 D N 3.706 124.083 120.400 -0.038 0.000 2.450 273 D HA -0.094 4.546 4.640 -0.000 0.000 0.247 273 D C 0.635 176.925 176.300 -0.017 0.000 1.162 273 D CA -0.016 53.954 54.000 -0.051 0.000 0.879 273 D CB 0.837 41.594 40.800 -0.071 0.000 1.163 273 D HN 0.639 nan 8.370 nan 0.000 0.472 274 L N 4.236 125.462 121.223 0.005 0.000 2.353 274 L HA -0.017 4.323 4.340 -0.000 0.000 0.220 274 L C 1.343 178.249 176.870 0.061 0.000 1.133 274 L CA 1.129 55.996 54.840 0.044 0.000 0.798 274 L CB -0.844 41.269 42.059 0.089 0.000 0.922 274 L HN 0.785 nan 8.230 nan 0.000 0.445 275 K N -0.176 120.259 120.400 0.058 0.000 3.148 275 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 275 K C -0.327 176.272 176.600 -0.002 0.000 0.996 275 K CA 0.510 56.809 56.287 0.021 0.000 0.737 275 K CB -0.937 31.557 32.500 -0.011 0.000 1.308 275 K HN 0.372 nan 8.250 nan 0.000 0.470 276 M N 0.219 119.818 119.600 -0.001 0.000 2.705 276 M HA 0.197 4.677 4.480 -0.000 0.000 0.311 276 M C 0.162 176.284 176.300 -0.297 0.000 1.214 276 M CA -0.915 54.282 55.300 -0.173 0.000 0.920 276 M CB 0.986 33.423 32.600 -0.272 0.000 1.687 276 M HN 0.077 nan 8.290 nan 0.000 0.481 277 D N 1.122 121.353 120.400 -0.283 0.000 2.450 277 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 277 D C 1.080 177.127 176.300 -0.422 0.000 1.162 277 D CA -0.129 53.724 54.000 -0.245 0.000 0.879 277 D CB 1.026 41.720 40.800 -0.177 0.000 1.163 277 D HN 0.847 nan 8.370 nan 0.000 0.472 278 c N 3.649 122.075 118.600 -0.290 0.000 2.409 278 c HA -0.024 4.545 4.570 -0.000 0.000 0.288 278 c C 2.162 176.160 174.090 -0.153 0.000 1.395 278 c CA 0.060 56.243 56.329 -0.242 0.000 1.792 278 c CB -0.807 41.728 42.510 0.042 0.000 1.847 278 c HN 0.687 nan 8.230 nan 0.000 0.534 279 K N 0.861 121.188 120.400 -0.121 0.000 2.217 279 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 279 K C 2.119 178.704 176.600 -0.025 0.000 1.051 279 K CA 1.108 57.392 56.287 -0.005 0.000 0.952 279 K CB -0.133 32.385 32.500 0.030 0.000 0.736 279 K HN 0.528 nan 8.250 nan 0.000 0.453 280 E N -0.140 119.946 120.200 -0.190 0.000 2.150 280 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 280 E C 1.710 178.308 176.600 -0.004 0.000 0.985 280 E CA 1.170 57.481 56.400 -0.149 0.000 0.814 280 E CB -0.172 29.369 29.700 -0.264 0.000 0.752 280 E HN 0.557 nan 8.360 nan 0.000 0.466 281 Y N 0.817 121.142 120.300 0.042 0.000 2.352 281 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 281 Y C 1.445 177.367 175.900 0.038 0.000 1.136 281 Y CA 0.309 58.426 58.100 0.030 0.000 1.227 281 Y CB 0.177 38.640 38.460 0.004 0.000 0.991 281 Y HN 0.002 nan 8.280 nan 0.000 0.545 282 N N -0.814 118.006 118.700 0.199 0.000 2.401 282 N HA -0.002 4.738 4.740 -0.000 0.000 0.264 282 N C -1.211 174.376 175.510 0.129 0.000 1.238 282 N CA -0.055 53.087 53.050 0.153 0.000 0.889 282 N CB 0.247 38.838 38.487 0.172 0.000 1.196 282 N HN 0.214 nan 8.380 nan 0.000 0.511 283 Y N 2.732 122.985 120.300 -0.079 0.000 2.385 283 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 283 Y C 0.469 176.227 175.900 -0.237 0.000 0.965 283 Y CA -1.199 56.720 58.100 -0.301 0.000 1.180 283 Y CB 0.583 38.844 38.460 -0.331 0.000 1.139 283 Y HN -0.008 nan 8.280 nan 0.000 0.502 284 D N 3.790 123.736 120.400 -0.756 0.000 2.340 284 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 284 D C -0.569 175.730 176.300 -0.001 0.000 1.081 284 D CA 0.078 53.746 54.000 -0.553 0.000 0.842 284 D CB 0.048 40.568 40.800 -0.466 0.000 0.934 284 D HN 0.623 nan 8.370 nan 0.000 0.511 285 K N -2.479 117.896 120.400 -0.042 0.000 2.685 285 K HA 0.535 4.855 4.320 -0.000 0.000 0.290 285 K C -1.643 174.942 176.600 -0.026 0.000 1.018 285 K CA -0.849 55.468 56.287 0.050 0.000 0.860 285 K CB 0.811 33.331 32.500 0.033 0.000 1.498 285 K HN -0.180 nan 8.250 nan 0.000 0.390 286 S N 0.972 116.680 115.700 0.014 0.000 2.594 286 S HA 0.681 5.151 4.470 -0.000 0.000 0.296 286 S C -0.589 174.011 174.600 -0.001 0.000 1.124 286 S CA -0.848 57.351 58.200 -0.002 0.000 1.011 286 S CB 0.633 63.859 63.200 0.042 0.000 1.016 286 S HN 0.577 nan 8.310 nan 0.000 0.485 287 I N -0.779 119.772 120.570 -0.032 0.000 3.042 287 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 287 I C -1.306 174.875 176.117 0.106 0.000 1.117 287 I CA -1.288 60.029 61.300 0.029 0.000 1.003 287 I CB 1.884 39.820 38.000 -0.107 0.000 1.228 287 I HN 0.255 nan 8.210 nan 0.000 0.443 288 V N 2.658 122.703 119.914 0.220 0.000 2.333 288 V HA 0.373 4.493 4.120 -0.000 0.000 0.274 288 V C -0.967 175.296 176.094 0.281 0.000 1.028 288 V CA 0.092 62.542 62.300 0.249 0.000 0.851 288 V CB 0.806 32.789 31.823 0.267 0.000 1.000 288 V HN 0.737 nan 8.190 nan 0.000 0.456 289 D N 2.992 123.508 120.400 0.192 0.000 2.473 289 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 289 D C 1.066 177.440 176.300 0.123 0.000 1.233 289 D CA -0.132 53.963 54.000 0.158 0.000 0.908 289 D CB 1.974 42.840 40.800 0.109 0.000 1.170 289 D HN 0.453 nan 8.370 nan 0.000 0.558 290 S N 1.429 117.190 115.700 0.103 0.000 2.515 290 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 290 S C 1.789 176.424 174.600 0.059 0.000 0.987 290 S CA 0.463 58.711 58.200 0.080 0.000 0.936 290 S CB 0.086 63.305 63.200 0.032 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.528 291 G N 0.427 109.250 108.800 0.038 0.000 3.088 291 G HA2 0.335 4.295 3.960 -0.000 0.000 0.212 291 G HA3 0.335 4.295 3.960 -0.000 0.000 0.212 291 G C -0.033 174.878 174.900 0.018 0.000 1.173 291 G CA -0.016 45.083 45.100 -0.001 0.000 0.779 291 G HN 0.471 nan 8.290 nan 0.000 0.540 292 T N -0.505 114.078 114.554 0.047 0.000 2.881 292 T HA 0.349 4.699 4.350 -0.000 0.000 0.290 292 T C 1.145 175.880 174.700 0.058 0.000 1.000 292 T CA -0.429 61.697 62.100 0.043 0.000 0.978 292 T CB 2.067 70.957 68.868 0.037 0.000 0.997 292 T HN -0.043 nan 8.240 nan 0.000 0.443 293 T N 3.008 117.592 114.554 0.051 0.000 2.614 293 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 293 T C 1.138 175.870 174.700 0.054 0.000 1.055 293 T CA 1.097 63.234 62.100 0.061 0.000 1.162 293 T CB -0.154 68.742 68.868 0.046 0.000 0.863 293 T HN 0.451 nan 8.240 nan 0.000 0.414 294 N N 1.330 120.044 118.700 0.023 0.000 2.381 294 N HA 0.326 5.066 4.740 -0.000 0.000 0.254 294 N C -0.624 174.887 175.510 0.003 0.000 1.264 294 N CA -0.628 52.421 53.050 -0.001 0.000 0.942 294 N CB 0.170 38.631 38.487 -0.043 0.000 1.190 294 N HN 0.126 nan 8.380 nan 0.000 0.495 295 L N 0.914 122.128 121.223 -0.014 0.000 2.278 295 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 295 L C -0.249 176.607 176.870 -0.024 0.000 1.072 295 L CA -0.009 54.828 54.840 -0.005 0.000 0.819 295 L CB -0.036 42.019 42.059 -0.007 0.000 1.176 295 L HN 0.333 nan 8.230 nan 0.000 0.435 296 R N 5.974 126.462 120.500 -0.021 0.000 2.393 296 R HA 0.696 5.036 4.340 -0.000 0.000 0.310 296 R C -1.214 175.082 176.300 -0.008 0.000 0.968 296 R CA -0.721 55.355 56.100 -0.038 0.000 0.867 296 R CB 1.374 31.637 30.300 -0.062 0.000 1.124 296 R HN 0.625 nan 8.270 nan 0.000 0.450 297 L N 3.589 124.831 121.223 0.032 0.000 2.354 297 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 297 L C -2.335 174.586 176.870 0.086 0.000 1.005 297 L CA -2.786 52.107 54.840 0.089 0.000 0.819 297 L CB 2.146 44.314 42.059 0.182 0.000 1.311 297 L HN 0.273 nan 8.230 nan 0.000 0.423 298 P HA -0.032 nan 4.420 nan 0.000 0.265 298 P C 0.306 177.692 177.300 0.144 0.000 1.187 298 P CA 0.016 63.166 63.100 0.082 0.000 0.766 298 P CB 0.647 32.419 31.700 0.120 0.000 0.820 299 K N 4.256 124.724 120.400 0.114 0.000 2.066 299 K HA -0.325 3.995 4.320 -0.000 0.000 0.221 299 K C 1.774 178.492 176.600 0.197 0.000 1.056 299 K CA 2.351 58.729 56.287 0.152 0.000 0.950 299 K CB -0.226 32.337 32.500 0.105 0.000 0.726 299 K HN 0.271 nan 8.250 nan 0.000 0.456 300 K N 0.014 120.498 120.400 0.140 0.000 2.097 300 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 300 K C 1.891 178.556 176.600 0.108 0.000 1.049 300 K CA 1.534 57.880 56.287 0.098 0.000 0.933 300 K CB 0.094 32.621 32.500 0.045 0.000 0.717 300 K HN 0.097 nan 8.250 nan 0.000 0.442 301 V N 0.923 120.926 119.914 0.150 0.000 2.453 301 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 301 V C 1.984 178.175 176.094 0.161 0.000 1.048 301 V CA 1.587 63.993 62.300 0.176 0.000 1.049 301 V CB -0.606 31.365 31.823 0.248 0.000 0.672 301 V HN 0.325 nan 8.190 nan 0.000 0.457 302 F N 1.636 121.625 119.950 0.065 0.000 2.126 302 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 302 F C 2.333 178.170 175.800 0.061 0.000 1.096 302 F CA 2.108 60.146 58.000 0.063 0.000 1.255 302 F CB -0.236 38.800 39.000 0.060 0.000 0.997 302 F HN 0.226 nan 8.300 nan 0.000 0.479 303 E N 0.243 120.447 120.200 0.007 0.000 2.077 303 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 303 E C 2.378 178.886 176.600 -0.152 0.000 0.989 303 E CA 1.066 57.403 56.400 -0.104 0.000 0.800 303 E CB -0.452 29.273 29.700 0.042 0.000 0.746 303 E HN 0.506 nan 8.360 nan 0.000 0.452 304 A N 1.487 124.263 122.820 -0.073 0.000 1.898 304 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 304 A C 2.395 179.919 177.584 -0.100 0.000 1.181 304 A CA 1.488 53.486 52.037 -0.064 0.000 0.620 304 A CB -0.592 18.406 19.000 -0.003 0.000 0.819 304 A HN 0.280 nan 8.150 nan 0.000 0.442 305 A N -0.490 122.267 122.820 -0.106 0.000 1.902 305 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 305 A C 2.211 179.688 177.584 -0.178 0.000 1.181 305 A CA 1.812 53.783 52.037 -0.110 0.000 0.623 305 A CB -0.926 18.031 19.000 -0.072 0.000 0.818 305 A HN 0.386 nan 8.150 nan 0.000 0.443 306 V N 0.173 119.884 119.914 -0.339 0.000 2.407 306 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 306 V C 2.426 178.264 176.094 -0.428 0.000 1.055 306 V CA 2.313 64.364 62.300 -0.415 0.000 1.049 306 V CB -0.688 30.773 31.823 -0.604 0.000 0.662 306 V HN 0.549 nan 8.190 nan 0.000 0.455 307 K N -0.025 120.185 120.400 -0.316 0.000 2.026 307 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 307 K C 2.518 178.996 176.600 -0.205 0.000 1.048 307 K CA 1.758 57.891 56.287 -0.257 0.000 0.929 307 K CB -0.416 31.983 32.500 -0.168 0.000 0.713 307 K HN 0.396 nan 8.250 nan 0.000 0.439 308 S N 0.961 116.573 115.700 -0.146 0.000 2.368 308 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 308 S C 1.944 176.504 174.600 -0.066 0.000 1.029 308 S CA 0.853 59.002 58.200 -0.086 0.000 0.988 308 S CB -0.174 62.995 63.200 -0.051 0.000 0.838 308 S HN 0.190 nan 8.310 nan 0.000 0.462 309 I N 0.975 121.501 120.570 -0.074 0.000 2.315 309 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 309 I C 2.552 178.662 176.117 -0.012 0.000 1.117 309 I CA 1.116 62.440 61.300 0.040 0.000 1.404 309 I CB -0.229 37.866 38.000 0.159 0.000 1.071 309 I HN 0.259 nan 8.210 nan 0.000 0.419 310 K N 0.888 121.101 120.400 -0.312 0.000 2.025 310 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 310 K C 2.320 178.853 176.600 -0.110 0.000 1.049 310 K CA 1.449 57.528 56.287 -0.346 0.000 0.933 310 K CB -0.251 31.884 32.500 -0.608 0.000 0.714 310 K HN 0.285 nan 8.250 nan 0.000 0.438 311 A N 1.567 124.318 122.820 -0.115 0.000 1.883 311 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 311 A C 2.371 179.939 177.584 -0.026 0.000 1.186 311 A CA 2.015 54.013 52.037 -0.064 0.000 0.624 311 A CB -0.767 18.195 19.000 -0.063 0.000 0.822 311 A HN 0.353 nan 8.150 nan 0.000 0.444 312 A N -0.020 122.799 122.820 -0.002 0.000 1.972 312 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 312 A C 2.189 179.778 177.584 0.008 0.000 1.169 312 A CA 2.083 54.134 52.037 0.024 0.000 0.635 312 A CB -0.675 18.368 19.000 0.072 0.000 0.810 312 A HN 1.091 nan 8.150 nan 0.000 0.446 313 S N -0.237 115.469 115.700 0.010 0.000 2.582 313 S HA 0.099 4.569 4.470 -0.000 0.000 0.234 313 S C 1.369 175.962 174.600 -0.012 0.000 0.961 313 S CA 0.628 58.787 58.200 -0.069 0.000 0.953 313 S CB -0.419 62.665 63.200 -0.192 0.000 0.800 313 S HN 0.789 nan 8.310 nan 0.000 0.471 314 S N 2.044 117.739 115.700 -0.010 0.000 2.462 314 S HA -0.189 4.281 4.470 -0.000 0.000 0.243 314 S C 1.865 176.434 174.600 -0.053 0.000 1.003 314 S CA 1.493 59.680 58.200 -0.022 0.000 0.970 314 S CB -1.627 61.555 63.200 -0.031 0.000 0.762 314 S HN 0.785 nan 8.310 nan 0.000 0.510 315 T N -1.214 113.303 114.554 -0.061 0.000 3.025 315 T HA 0.112 4.462 4.350 -0.000 0.000 0.270 315 T C 0.383 175.022 174.700 -0.101 0.000 1.126 315 T CA 0.576 62.635 62.100 -0.068 0.000 1.105 315 T CB -0.367 68.467 68.868 -0.058 0.000 0.884 315 T HN 0.611 nan 8.240 nan 0.000 0.522 316 E N 0.342 120.450 120.200 -0.155 0.000 2.275 316 E HA 0.423 4.773 4.350 -0.000 0.000 0.270 316 E C -1.045 175.226 176.600 -0.549 0.000 0.882 316 E CA -1.019 55.187 56.400 -0.323 0.000 0.758 316 E CB 1.431 30.951 29.700 -0.299 0.000 1.195 316 E HN -0.031 nan 8.360 nan 0.000 0.419 317 K N 2.448 122.520 120.400 -0.545 0.000 2.159 317 K HA 0.494 4.814 4.320 -0.000 0.000 0.266 317 K C -0.867 175.359 176.600 -0.622 0.000 0.975 317 K CA -0.362 55.681 56.287 -0.407 0.000 0.865 317 K CB 0.708 33.115 32.500 -0.155 0.000 1.087 317 K HN 0.353 nan 8.250 nan 0.000 0.446 318 F N 2.977 123.017 119.950 0.149 0.000 2.546 318 F HA 0.368 4.895 4.527 -0.000 0.000 0.320 318 F C -1.534 174.364 175.800 0.164 0.000 1.076 318 F CA -2.101 55.900 58.000 0.002 0.000 0.928 318 F CB 1.327 40.123 39.000 -0.340 0.000 1.189 318 F HN 0.363 nan 8.300 nan 0.000 0.465 319 P HA 0.010 nan 4.420 nan 0.000 0.269 319 P C -0.093 177.416 177.300 0.349 0.000 1.217 319 P CA -0.040 63.200 63.100 0.234 0.000 0.783 319 P CB 1.100 32.887 31.700 0.144 0.000 0.898 320 D N 1.771 122.358 120.400 0.311 0.000 2.149 320 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 320 D C 2.172 178.650 176.300 0.297 0.000 0.990 320 D CA 1.885 56.096 54.000 0.352 0.000 0.839 320 D CB -0.860 40.079 40.800 0.232 0.000 0.948 320 D HN 0.639 nan 8.370 nan 0.000 0.460 321 G N 0.350 109.279 108.800 0.215 0.000 2.485 321 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 321 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 321 G C 1.411 176.413 174.900 0.169 0.000 1.115 321 G CA 0.449 45.650 45.100 0.170 0.000 0.751 321 G HN 0.252 nan 8.290 nan 0.000 0.567 322 F N 0.348 120.297 119.950 -0.001 0.000 2.084 322 F HA 0.037 4.564 4.527 -0.000 0.000 0.296 322 F C 2.240 177.948 175.800 -0.155 0.000 1.111 322 F CA 1.016 58.914 58.000 -0.170 0.000 1.224 322 F CB -0.474 38.273 39.000 -0.421 0.000 0.991 322 F HN 0.212 nan 8.300 nan 0.000 0.471 323 W N 0.587 121.819 121.300 -0.113 0.000 2.525 323 W HA -0.016 4.644 4.660 -0.000 0.000 0.259 323 W C 1.791 178.387 176.519 0.127 0.000 1.253 323 W CA 0.358 57.554 57.345 -0.249 0.000 1.262 323 W CB -0.457 28.945 29.460 -0.096 0.000 1.122 323 W HN 0.022 nan 8.180 nan 0.000 0.607 324 L N 0.321 121.719 121.223 0.291 0.000 2.591 324 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 324 L C 1.950 178.931 176.870 0.184 0.000 1.133 324 L CA 0.669 55.669 54.840 0.265 0.000 0.880 324 L CB -0.870 41.304 42.059 0.192 0.000 1.033 324 L HN 0.254 nan 8.230 nan 0.000 0.450 325 G N 0.387 109.276 108.800 0.150 0.000 2.155 325 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 325 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 325 G C 0.751 175.688 174.900 0.060 0.000 0.983 325 G CA 0.806 45.959 45.100 0.088 0.000 0.676 325 G HN 0.497 nan 8.290 nan 0.000 0.528 326 E N -0.430 119.813 120.200 0.072 0.000 2.201 326 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 326 E C 1.445 178.088 176.600 0.073 0.000 0.957 326 E CA 0.898 57.339 56.400 0.068 0.000 0.858 326 E CB 0.078 29.821 29.700 0.072 0.000 0.816 326 E HN 0.842 nan 8.360 nan 0.000 0.475 327 Q N 1.243 121.100 119.800 0.095 0.000 2.301 327 Q HA 0.457 4.797 4.340 -0.000 0.000 0.267 327 Q C -0.562 175.527 176.000 0.148 0.000 1.035 327 Q CA -1.120 54.743 55.803 0.100 0.000 0.856 327 Q CB 1.543 30.336 28.738 0.092 0.000 1.337 327 Q HN -0.044 nan 8.270 nan 0.000 0.450 328 L N -0.183 121.099 121.223 0.097 0.000 2.439 328 L HA 0.742 5.082 4.340 -0.000 0.000 0.259 328 L C -0.540 176.326 176.870 -0.005 0.000 1.129 328 L CA -0.740 54.157 54.840 0.095 0.000 0.803 328 L CB 0.748 42.830 42.059 0.038 0.000 1.161 328 L HN 0.480 nan 8.230 nan 0.000 0.462 329 V N -0.086 119.761 119.914 -0.113 0.000 2.680 329 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 329 V C -0.430 175.395 176.094 -0.449 0.000 1.052 329 V CA -0.292 61.753 62.300 -0.425 0.000 0.908 329 V CB 1.773 33.072 31.823 -0.873 0.000 1.001 329 V HN 1.081 nan 8.190 nan 0.000 0.431 330 c N 3.418 121.693 118.600 -0.541 0.000 2.779 330 c HA 0.741 5.311 4.570 -0.000 0.000 0.314 330 c C -0.940 172.846 174.090 -0.507 0.000 1.231 330 c CA -0.905 55.213 56.329 -0.351 0.000 1.652 330 c CB 1.899 44.309 42.510 -0.167 0.000 2.198 330 c HN 0.867 nan 8.230 nan 0.000 0.483 331 W N 0.826 122.142 121.300 0.027 0.000 3.033 331 W HA 0.405 5.065 4.660 -0.000 0.000 0.336 331 W C -0.249 176.276 176.519 0.010 0.000 1.173 331 W CA -0.434 56.921 57.345 0.016 0.000 1.185 331 W CB 1.211 30.675 29.460 0.006 0.000 1.425 331 W HN 0.721 nan 8.180 nan 0.000 0.536 332 Q N 1.592 121.534 119.800 0.237 0.000 2.333 332 Q HA 0.268 4.608 4.340 -0.000 0.000 0.299 332 Q C 0.435 176.516 176.000 0.135 0.000 1.067 332 Q CA 0.208 56.091 55.803 0.134 0.000 0.943 332 Q CB 0.893 29.692 28.738 0.101 0.000 1.233 332 Q HN 0.474 nan 8.270 nan 0.000 0.401 333 A N 3.000 125.874 122.820 0.089 0.000 2.592 333 A HA 0.232 4.552 4.320 -0.000 0.000 0.250 333 A C 1.249 178.880 177.584 0.078 0.000 1.017 333 A CA 0.931 53.014 52.037 0.077 0.000 0.794 333 A CB -1.042 17.982 19.000 0.041 0.000 0.917 333 A HN 1.386 nan 8.150 nan 0.000 0.515 334 G N 1.816 110.675 108.800 0.097 0.000 2.179 334 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 334 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 334 G C 0.922 175.861 174.900 0.065 0.000 0.977 334 G CA 1.315 46.470 45.100 0.092 0.000 0.641 334 G HN 2.191 nan 8.290 nan 0.000 0.533 335 T N -1.166 113.416 114.554 0.046 0.000 3.163 335 T HA 0.393 4.743 4.350 -0.000 0.000 0.252 335 T C 0.922 175.464 174.700 -0.263 0.000 1.056 335 T CA 0.915 62.995 62.100 -0.033 0.000 0.947 335 T CB 0.111 68.998 68.868 0.031 0.000 1.016 335 T HN 0.409 nan 8.240 nan 0.000 0.554 336 T N 5.979 120.311 114.554 -0.370 0.000 2.822 336 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 336 T C -2.030 172.015 174.700 -1.091 0.000 0.991 336 T CA -0.555 60.922 62.100 -1.039 0.000 1.176 336 T CB 0.598 68.725 68.868 -1.235 0.000 0.951 336 T HN 0.277 nan 8.240 nan 0.000 0.526 337 P HA 0.094 nan 4.420 nan 0.000 0.225 337 P C 0.335 177.472 177.300 -0.272 0.000 1.768 337 P CA -0.348 62.426 63.100 -0.543 0.000 0.943 337 P CB -0.323 31.115 31.700 -0.436 0.000 1.936 338 W N 2.255 123.477 121.300 -0.129 0.000 2.305 338 W HA -0.311 4.349 4.660 -0.000 0.000 0.308 338 W C 2.192 178.770 176.519 0.099 0.000 1.226 338 W CA 1.647 58.978 57.345 -0.022 0.000 1.253 338 W CB -1.563 27.868 29.460 -0.049 0.000 1.146 338 W HN 0.290 nan 8.180 nan 0.000 0.507 339 N N 1.652 120.510 118.700 0.263 0.000 2.348 339 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 339 N C 1.387 176.959 175.510 0.103 0.000 1.019 339 N CA 2.156 55.297 53.050 0.151 0.000 0.880 339 N CB -1.079 37.429 38.487 0.036 0.000 0.965 339 N HN 0.455 nan 8.380 nan 0.000 0.437 340 I N -4.376 116.232 120.570 0.062 0.000 3.059 340 I HA 0.233 4.403 4.170 -0.000 0.000 0.270 340 I C -0.383 175.696 176.117 -0.062 0.000 1.238 340 I CA -0.147 61.126 61.300 -0.045 0.000 1.478 340 I CB -0.255 37.655 38.000 -0.151 0.000 1.097 340 I HN -0.164 nan 8.210 nan 0.000 0.455 341 F N 3.999 124.049 119.950 0.167 0.000 2.384 341 F HA 0.507 5.034 4.527 -0.000 0.000 0.338 341 F C -1.946 174.014 175.800 0.267 0.000 1.103 341 F CA -2.557 55.605 58.000 0.269 0.000 1.157 341 F CB 0.511 39.682 39.000 0.285 0.000 1.167 341 F HN -0.110 nan 8.300 nan 0.000 0.529 342 P HA 0.226 nan 4.420 nan 0.000 0.279 342 P C -0.860 176.687 177.300 0.412 0.000 1.252 342 P CA -0.302 63.006 63.100 0.346 0.000 0.811 342 P CB 1.705 33.560 31.700 0.258 0.000 1.035 343 V N -0.115 119.965 119.914 0.277 0.000 2.904 343 V HA 0.510 4.629 4.120 -0.000 0.000 0.305 343 V C 0.124 176.350 176.094 0.221 0.000 1.067 343 V CA -0.636 61.821 62.300 0.262 0.000 1.044 343 V CB 0.500 32.420 31.823 0.161 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.460 123.154 120.570 0.208 0.000 2.436 344 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 344 I C -0.117 176.027 176.117 0.045 0.000 1.010 344 I CA -0.156 61.205 61.300 0.102 0.000 1.098 344 I CB 2.019 40.060 38.000 0.069 0.000 1.266 344 I HN 0.698 nan 8.210 nan 0.000 0.434 345 S N 7.095 122.789 115.700 -0.010 0.000 2.449 345 S HA 0.621 5.091 4.470 -0.000 0.000 0.310 345 S C -0.460 174.066 174.600 -0.124 0.000 1.096 345 S CA -0.596 57.551 58.200 -0.088 0.000 1.095 345 S CB 1.237 64.383 63.200 -0.090 0.000 1.007 345 S HN 0.352 nan 8.310 nan 0.000 0.474 346 L N 3.864 124.944 121.223 -0.238 0.000 2.298 346 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 346 L C -1.243 175.395 176.870 -0.386 0.000 1.013 346 L CA -0.781 53.900 54.840 -0.266 0.000 0.824 346 L CB 0.635 42.516 42.059 -0.297 0.000 1.221 346 L HN 0.598 nan 8.230 nan 0.000 0.418 347 Y N 3.920 123.968 120.300 -0.420 0.000 2.316 347 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 347 Y C 0.159 175.760 175.900 -0.498 0.000 1.083 347 Y CA -0.191 57.628 58.100 -0.470 0.000 1.206 347 Y CB 1.064 39.292 38.460 -0.388 0.000 1.195 347 Y HN 0.375 nan 8.280 nan 0.000 0.497 348 L N 3.992 124.830 121.223 -0.641 0.000 2.342 348 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 348 L C -0.047 176.569 176.870 -0.423 0.000 1.008 348 L CA -1.123 53.355 54.840 -0.603 0.000 0.818 348 L CB 1.848 43.357 42.059 -0.917 0.000 1.296 348 L HN 0.599 nan 8.230 nan 0.000 0.427 349 M N 1.305 120.820 119.600 -0.141 0.000 2.248 349 M HA 0.227 4.707 4.480 -0.000 0.000 0.345 349 M C 0.424 176.814 176.300 0.150 0.000 1.243 349 M CA 0.323 55.636 55.300 0.020 0.000 1.090 349 M CB 0.697 33.336 32.600 0.065 0.000 1.683 349 M HN 0.714 nan 8.290 nan 0.000 0.450 350 G N 3.158 112.106 108.800 0.247 0.000 2.535 350 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 350 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 350 G C 0.028 175.100 174.900 0.287 0.000 1.237 350 G CA -0.433 44.917 45.100 0.418 0.000 0.986 350 G HN 0.897 nan 8.290 nan 0.000 0.494 351 E N -1.436 118.927 120.200 0.272 0.000 2.299 351 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 351 E C 0.541 177.218 176.600 0.128 0.000 0.998 351 E CA 0.131 56.633 56.400 0.170 0.000 0.851 351 E CB 0.361 30.136 29.700 0.125 0.000 0.795 351 E HN 0.084 nan 8.360 nan 0.000 0.492 352 V N 2.258 122.261 119.914 0.149 0.000 2.607 352 V HA 0.036 4.155 4.120 -0.000 0.000 0.289 352 V C 0.429 176.590 176.094 0.112 0.000 1.053 352 V CA -0.292 62.077 62.300 0.114 0.000 0.996 352 V CB 1.568 33.463 31.823 0.120 0.000 0.995 352 V HN 0.101 nan 8.190 nan 0.000 0.476 353 T N 5.462 120.066 114.554 0.082 0.000 2.933 353 T HA 0.005 4.355 4.350 -0.000 0.000 0.306 353 T C 0.931 175.679 174.700 0.080 0.000 1.045 353 T CA 0.291 62.435 62.100 0.073 0.000 1.143 353 T CB -0.251 68.649 68.868 0.054 0.000 1.003 353 T HN 0.849 nan 8.240 nan 0.000 0.540 354 N N 0.819 119.566 118.700 0.078 0.000 2.708 354 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 354 N C -0.129 175.443 175.510 0.104 0.000 1.123 354 N CA 0.921 54.018 53.050 0.078 0.000 0.739 354 N CB -0.730 37.794 38.487 0.063 0.000 1.113 354 N HN 0.797 nan 8.380 nan 0.000 0.561 355 Q N 0.325 120.204 119.800 0.132 0.000 2.342 355 Q HA 0.596 4.936 4.340 -0.000 0.000 0.267 355 Q C -0.533 175.594 176.000 0.210 0.000 1.038 355 Q CA -0.514 55.395 55.803 0.176 0.000 0.832 355 Q CB 1.566 30.423 28.738 0.199 0.000 1.323 355 Q HN 0.324 nan 8.270 nan 0.000 0.448 356 S N 1.857 117.702 115.700 0.241 0.000 2.697 356 S HA 0.864 5.334 4.470 -0.000 0.000 0.289 356 S C -1.004 173.768 174.600 0.286 0.000 1.149 356 S CA -0.734 57.597 58.200 0.218 0.000 0.850 356 S CB 1.236 64.528 63.200 0.152 0.000 1.151 356 S HN 0.590 nan 8.310 nan 0.000 0.491 357 F N -1.304 118.650 119.950 0.007 0.000 2.664 357 F HA 0.890 5.417 4.527 -0.000 0.000 0.317 357 F C -0.772 174.809 175.800 -0.365 0.000 1.108 357 F CA -1.268 56.582 58.000 -0.250 0.000 0.957 357 F CB 1.331 39.915 39.000 -0.693 0.000 1.365 357 F HN 0.973 nan 8.300 nan 0.000 0.475 358 R N 1.825 122.086 120.500 -0.399 0.000 2.795 358 R HA 0.858 5.198 4.340 -0.000 0.000 0.275 358 R C -1.593 174.449 176.300 -0.431 0.000 0.981 358 R CA -0.972 54.669 56.100 -0.765 0.000 0.917 358 R CB 2.575 32.036 30.300 -1.397 0.000 1.202 358 R HN 1.005 nan 8.270 nan 0.000 0.469 359 I N -0.932 119.340 120.570 -0.497 0.000 2.465 359 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 359 I C -1.084 174.928 176.117 -0.175 0.000 1.014 359 I CA -0.735 60.333 61.300 -0.386 0.000 1.093 359 I CB 2.597 40.062 38.000 -0.892 0.000 1.267 359 I HN 0.501 nan 8.210 nan 0.000 0.431 360 T N 6.984 121.580 114.554 0.071 0.000 2.792 360 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 360 T C -0.260 174.563 174.700 0.204 0.000 0.990 360 T CA -0.227 61.926 62.100 0.088 0.000 0.960 360 T CB 1.275 70.163 68.868 0.033 0.000 0.939 360 T HN 0.372 nan 8.240 nan 0.000 0.439 361 I N 3.251 123.933 120.570 0.187 0.000 2.437 361 I HA 0.454 4.624 4.170 -0.000 0.000 0.298 361 I C -0.007 176.216 176.117 0.177 0.000 0.984 361 I CA -0.566 60.848 61.300 0.190 0.000 1.214 361 I CB 1.077 39.230 38.000 0.255 0.000 1.365 361 I HN 0.419 nan 8.210 nan 0.000 0.469 362 L N 6.210 127.481 121.223 0.080 0.000 2.365 362 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 362 L C -1.401 175.335 176.870 -0.222 0.000 1.033 362 L CA -1.550 53.296 54.840 0.011 0.000 0.802 362 L CB 1.081 43.108 42.059 -0.054 0.000 1.267 362 L HN 0.403 nan 8.230 nan 0.000 0.457 363 P HA -0.136 nan 4.420 nan 0.000 0.223 363 P C 0.842 177.832 177.300 -0.516 0.000 1.151 363 P CA 1.000 63.508 63.100 -0.987 0.000 0.787 363 P CB 0.335 31.809 31.700 -0.377 0.000 0.788 364 Q N -0.477 119.028 119.800 -0.490 0.000 2.364 364 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 364 Q C 2.141 178.006 176.000 -0.226 0.000 0.977 364 Q CA 1.449 56.904 55.803 -0.579 0.000 0.885 364 Q CB -0.385 27.921 28.738 -0.719 0.000 0.941 364 Q HN 0.303 nan 8.270 nan 0.000 0.464 365 Q N -1.850 117.844 119.800 -0.177 0.000 2.287 365 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 365 Q C 1.215 177.241 176.000 0.045 0.000 0.946 365 Q CA 0.871 56.656 55.803 -0.030 0.000 0.868 365 Q CB 0.003 28.759 28.738 0.029 0.000 0.967 365 Q HN 0.653 nan 8.270 nan 0.000 0.516 366 Y N -1.119 119.210 120.300 0.048 0.000 2.529 366 Y HA 0.369 4.919 4.550 -0.000 0.000 0.290 366 Y C -0.220 175.694 175.900 0.024 0.000 1.177 366 Y CA -0.175 57.934 58.100 0.014 0.000 1.305 366 Y CB -0.148 38.314 38.460 0.003 0.000 1.047 366 Y HN -0.157 nan 8.280 nan 0.000 0.522 367 L N 2.962 124.198 121.223 0.022 0.000 2.294 367 L HA 0.438 4.778 4.340 -0.000 0.000 0.283 367 L C -0.035 176.988 176.870 0.254 0.000 1.015 367 L CA -0.701 54.212 54.840 0.121 0.000 0.831 367 L CB 1.420 43.405 42.059 -0.124 0.000 1.217 367 L HN 0.082 nan 8.230 nan 0.000 0.420 368 R N 5.149 125.808 120.500 0.265 0.000 2.234 368 R HA 0.331 4.671 4.340 -0.000 0.000 0.324 368 R C -2.413 174.053 176.300 0.277 0.000 1.054 368 R CA -1.486 54.756 56.100 0.237 0.000 0.912 368 R CB 0.970 31.352 30.300 0.137 0.000 1.030 368 R HN 0.224 nan 8.270 nan 0.000 0.455 369 P HA -0.054 nan 4.420 nan 0.000 0.267 369 P C -1.143 176.142 177.300 -0.025 0.000 1.205 369 P CA -0.047 63.064 63.100 0.018 0.000 0.765 369 P CB 0.880 32.611 31.700 0.052 0.000 0.828 370 V N 0.019 119.876 119.914 -0.096 0.000 3.049 370 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 370 V C -0.496 175.556 176.094 -0.071 0.000 1.148 370 V CA -1.377 60.894 62.300 -0.048 0.000 0.990 370 V CB 2.193 34.010 31.823 -0.011 0.000 1.039 370 V HN 0.214 nan 8.190 nan 0.000 0.430 371 E N 1.671 121.848 120.200 -0.040 0.000 2.313 371 E HA 0.342 4.692 4.350 -0.000 0.000 0.276 371 E C -0.446 176.133 176.600 -0.036 0.000 1.031 371 E CA 0.039 56.418 56.400 -0.035 0.000 0.857 371 E CB 1.229 30.918 29.700 -0.019 0.000 1.040 371 E HN 0.936 nan 8.360 nan 0.000 0.408 372 D N 2.173 122.549 120.400 -0.039 0.000 2.382 372 D HA -0.035 4.605 4.640 -0.000 0.000 0.240 372 D C 0.816 177.101 176.300 -0.025 0.000 1.146 372 D CA -0.054 53.924 54.000 -0.036 0.000 0.897 372 D CB 1.050 41.827 40.800 -0.038 0.000 1.197 372 D HN 0.260 nan 8.370 nan 0.000 0.432 373 V N 2.568 122.469 119.914 -0.022 0.000 2.594 373 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 373 V C 1.946 178.031 176.094 -0.015 0.000 1.069 373 V CA 2.043 64.334 62.300 -0.016 0.000 1.082 373 V CB -0.929 30.887 31.823 -0.013 0.000 0.680 373 V HN 0.678 nan 8.190 nan 0.000 0.469 374 A N -1.459 121.351 122.820 -0.018 0.000 2.275 374 A HA 0.173 4.493 4.320 -0.000 0.000 0.212 374 A C 1.458 179.033 177.584 -0.015 0.000 1.201 374 A CA 0.907 52.935 52.037 -0.015 0.000 0.843 374 A CB -0.384 18.607 19.000 -0.016 0.000 0.873 374 A HN 0.501 nan 8.150 nan 0.000 0.492 375 T N 0.704 115.249 114.554 -0.016 0.000 5.060 375 T HA -0.244 4.106 4.350 -0.000 0.000 0.309 375 T C 0.857 175.549 174.700 -0.013 0.000 1.248 375 T CA 0.943 63.034 62.100 -0.014 0.000 2.322 375 T CB -2.619 66.242 68.868 -0.012 0.000 1.982 375 T HN 1.308 nan 8.240 nan 0.000 0.955 376 S N 0.690 116.381 115.700 -0.015 0.000 2.658 376 S HA 0.087 4.557 4.470 -0.000 0.000 0.249 376 S C 1.055 175.649 174.600 -0.010 0.000 1.363 376 S CA -0.178 58.015 58.200 -0.012 0.000 0.964 376 S CB 0.458 63.651 63.200 -0.012 0.000 0.973 376 S HN 0.571 nan 8.310 nan 0.000 0.588 377 Q N -0.033 119.764 119.800 -0.005 0.000 2.320 377 Q HA 0.180 4.520 4.340 -0.000 0.000 0.201 377 Q C -0.706 175.300 176.000 0.009 0.000 0.910 377 Q CA -0.172 55.630 55.803 -0.002 0.000 0.946 377 Q CB -0.053 28.685 28.738 -0.001 0.000 1.062 377 Q HN 0.576 nan 8.270 nan 0.000 0.503 378 D N 1.560 121.965 120.400 0.009 0.000 2.362 378 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 378 D C -0.476 175.835 176.300 0.018 0.000 1.132 378 D CA 0.319 54.336 54.000 0.027 0.000 0.907 378 D CB 0.715 41.519 40.800 0.008 0.000 1.195 378 D HN -0.073 nan 8.370 nan 0.000 0.429 379 D N 0.883 121.324 120.400 0.069 0.000 2.359 379 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 379 D C -0.404 175.865 176.300 -0.052 0.000 1.118 379 D CA -0.199 53.810 54.000 0.015 0.000 0.844 379 D CB 0.536 41.438 40.800 0.169 0.000 1.059 379 D HN 0.178 nan 8.370 nan 0.000 0.493 380 c N 2.685 121.096 118.600 -0.314 0.000 2.562 380 c HA 0.722 5.292 4.570 -0.000 0.000 0.332 380 c C -0.572 173.169 174.090 -0.582 0.000 1.201 380 c CA -0.754 55.414 56.329 -0.268 0.000 1.803 380 c CB 0.289 42.717 42.510 -0.137 0.000 2.328 380 c HN 0.549 nan 8.230 nan 0.000 0.500 381 Y N -0.582 119.761 120.300 0.071 0.000 2.670 381 Y HA 0.580 5.130 4.550 -0.000 0.000 0.334 381 Y C -0.166 175.819 175.900 0.142 0.000 1.185 381 Y CA -1.056 57.114 58.100 0.117 0.000 1.053 381 Y CB 1.180 39.732 38.460 0.153 0.000 1.298 381 Y HN 0.452 nan 8.280 nan 0.000 0.459 382 K N 0.739 121.332 120.400 0.322 0.000 2.318 382 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 382 K C -1.651 175.082 176.600 0.221 0.000 0.942 382 K CA -0.977 55.454 56.287 0.240 0.000 0.808 382 K CB 2.115 34.694 32.500 0.132 0.000 1.189 382 K HN 0.526 nan 8.250 nan 0.000 0.428 383 F N 2.073 121.905 119.950 -0.198 0.000 2.494 383 F HA 0.178 4.705 4.527 -0.000 0.000 0.369 383 F C 0.393 176.157 175.800 -0.061 0.000 1.098 383 F CA -0.606 57.212 58.000 -0.302 0.000 1.154 383 F CB 0.445 38.893 39.000 -0.920 0.000 1.103 383 F HN 0.599 nan 8.300 nan 0.000 0.549 384 A N 8.112 130.800 122.820 -0.219 0.000 2.734 384 A HA 0.413 4.733 4.320 -0.000 0.000 0.279 384 A C 0.011 177.403 177.584 -0.319 0.000 1.386 384 A CA -0.199 51.730 52.037 -0.179 0.000 0.987 384 A CB -1.177 17.815 19.000 -0.012 0.000 1.041 384 A HN 0.624 nan 8.150 nan 0.000 0.569 385 I N 1.069 121.230 120.570 -0.682 0.000 2.466 385 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 385 I C -0.203 175.837 176.117 -0.128 0.000 1.026 385 I CA -0.331 60.692 61.300 -0.461 0.000 1.078 385 I CB 2.327 39.918 38.000 -0.683 0.000 1.249 385 I HN 0.314 nan 8.210 nan 0.000 0.429 386 S N 4.211 119.867 115.700 -0.073 0.000 2.661 386 S HA 0.469 4.939 4.470 -0.000 0.000 0.285 386 S C -0.872 173.381 174.600 -0.579 0.000 1.138 386 S CA -0.927 57.098 58.200 -0.291 0.000 0.855 386 S CB 2.029 65.108 63.200 -0.201 0.000 1.136 386 S HN 0.639 nan 8.310 nan 0.000 0.484 387 Q N 0.501 119.679 119.800 -1.037 0.000 2.352 387 Q HA 0.506 4.846 4.340 -0.000 0.000 0.260 387 Q C -0.598 175.220 176.000 -0.304 0.000 0.976 387 Q CA -0.096 55.255 55.803 -0.754 0.000 0.881 387 Q CB 0.877 29.173 28.738 -0.737 0.000 1.235 387 Q HN 0.762 nan 8.270 nan 0.000 0.419 388 S N 0.835 116.433 115.700 -0.169 0.000 2.570 388 S HA 0.434 4.903 4.470 -0.000 0.000 0.286 388 S C -0.267 174.279 174.600 -0.090 0.000 1.099 388 S CA -0.172 57.960 58.200 -0.115 0.000 0.913 388 S CB 1.646 64.787 63.200 -0.099 0.000 1.085 388 S HN 0.695 nan 8.310 nan 0.000 0.480 389 S N 0.676 116.319 115.700 -0.096 0.000 2.629 389 S HA 0.172 4.642 4.470 -0.000 0.000 0.236 389 S C 0.545 175.049 174.600 -0.160 0.000 1.010 389 S CA 0.363 58.503 58.200 -0.098 0.000 0.981 389 S CB -0.112 63.053 63.200 -0.059 0.000 0.919 389 S HN 0.927 nan 8.310 nan 0.000 0.514 390 T N -1.570 112.882 114.554 -0.171 0.000 3.380 390 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 390 T C 0.806 175.357 174.700 -0.248 0.000 1.012 390 T CA 0.011 61.987 62.100 -0.207 0.000 0.944 390 T CB 0.031 68.805 68.868 -0.157 0.000 1.172 390 T HN 1.308 nan 8.240 nan 0.000 0.502 391 G N 1.108 109.755 108.800 -0.255 0.000 2.710 391 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.668 391 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.668 391 G C -0.454 174.371 174.900 -0.125 0.000 1.320 391 G CA -0.668 44.308 45.100 -0.207 0.000 0.860 391 G HN 0.505 nan 8.290 nan 0.000 0.538 392 T N 0.086 114.595 114.554 -0.075 0.000 2.884 392 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 392 T C 0.340 175.002 174.700 -0.063 0.000 0.998 392 T CA 0.124 62.200 62.100 -0.039 0.000 1.124 392 T CB 1.340 70.208 68.868 0.001 0.000 0.931 392 T HN 1.122 nan 8.240 nan 0.000 0.531 393 V N 5.241 125.128 119.914 -0.045 0.000 2.376 393 V HA 0.305 4.425 4.120 -0.000 0.000 0.287 393 V C 0.003 176.102 176.094 0.008 0.000 1.015 393 V CA -0.667 61.613 62.300 -0.034 0.000 0.834 393 V CB 1.298 33.095 31.823 -0.044 0.000 1.001 393 V HN 0.904 nan 8.190 nan 0.000 0.428 394 M N 4.620 124.243 119.600 0.038 0.000 2.497 394 M HA 0.359 4.839 4.480 -0.000 0.000 0.336 394 M C 1.013 177.372 176.300 0.098 0.000 1.378 394 M CA 0.138 55.480 55.300 0.069 0.000 1.375 394 M CB 0.471 33.125 32.600 0.091 0.000 1.337 394 M HN 0.773 nan 8.290 nan 0.000 0.461 395 G N 1.042 109.891 108.800 0.081 0.000 2.535 395 G HA2 0.454 4.413 3.960 -0.000 0.000 0.282 395 G HA3 0.454 4.413 3.960 -0.000 0.000 0.282 395 G C 0.914 175.886 174.900 0.119 0.000 1.350 395 G CA 0.001 45.156 45.100 0.092 0.000 1.039 395 G HN 0.727 nan 8.290 nan 0.000 0.509 396 A N -1.023 121.872 122.820 0.125 0.000 1.903 396 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 396 A C 2.646 180.319 177.584 0.149 0.000 1.191 396 A CA 3.490 55.620 52.037 0.156 0.000 0.638 396 A CB -1.161 17.971 19.000 0.220 0.000 0.823 396 A HN 1.415 nan 8.150 nan 0.000 0.451 397 V N -2.156 117.838 119.914 0.133 0.000 2.490 397 V HA -0.196 3.923 4.120 -0.000 0.000 0.250 397 V C 2.100 178.275 176.094 0.135 0.000 1.061 397 V CA 1.847 64.221 62.300 0.124 0.000 1.064 397 V CB -0.868 31.018 31.823 0.107 0.000 0.670 397 V HN 0.437 nan 8.190 nan 0.000 0.461 398 I N -0.179 120.485 120.570 0.157 0.000 2.333 398 I HA -0.062 4.108 4.170 -0.000 0.000 0.246 398 I C 2.683 178.983 176.117 0.306 0.000 1.106 398 I CA 1.752 63.185 61.300 0.223 0.000 1.411 398 I CB -0.917 37.199 38.000 0.193 0.000 1.082 398 I HN 0.327 nan 8.210 nan 0.000 0.420 399 M N 0.152 119.897 119.600 0.242 0.000 2.279 399 M HA -0.200 4.280 4.480 -0.000 0.000 0.264 399 M C 1.910 178.306 176.300 0.160 0.000 1.062 399 M CA 1.475 56.920 55.300 0.241 0.000 1.099 399 M CB -0.490 32.200 32.600 0.150 0.000 1.394 399 M HN 0.213 nan 8.290 nan 0.000 0.426 400 E N -0.004 120.248 120.200 0.087 0.000 2.265 400 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 400 E C 1.972 178.549 176.600 -0.037 0.000 0.996 400 E CA 0.913 57.322 56.400 0.014 0.000 0.832 400 E CB -0.181 29.541 29.700 0.038 0.000 0.756 400 E HN 0.629 nan 8.360 nan 0.000 0.491 401 G N -0.279 108.439 108.800 -0.138 0.000 2.777 401 G HA2 0.052 4.012 3.960 -0.000 0.000 0.211 401 G HA3 0.052 4.012 3.960 -0.000 0.000 0.211 401 G C 0.162 174.464 174.900 -0.996 0.000 1.149 401 G CA 0.031 44.784 45.100 -0.580 0.000 0.785 401 G HN -0.006 nan 8.290 nan 0.000 0.536 402 F N -2.469 117.522 119.950 0.067 0.000 2.650 402 F HA 0.502 5.029 4.527 -0.000 0.000 0.320 402 F C -0.980 174.887 175.800 0.111 0.000 1.091 402 F CA -1.901 56.153 58.000 0.090 0.000 0.962 402 F CB 1.274 40.371 39.000 0.161 0.000 1.363 402 F HN -0.121 nan 8.300 nan 0.000 0.482 403 Y N 2.029 122.408 120.300 0.133 0.000 2.341 403 Y HA 0.663 5.212 4.550 -0.000 0.000 0.340 403 Y C -1.019 174.774 175.900 -0.178 0.000 0.997 403 Y CA -1.645 56.445 58.100 -0.017 0.000 1.149 403 Y CB 0.782 39.231 38.460 -0.019 0.000 1.171 403 Y HN 0.302 nan 8.280 nan 0.000 0.494 404 V N 7.405 127.063 119.914 -0.427 0.000 2.384 404 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 404 V C -0.604 174.934 176.094 -0.927 0.000 1.020 404 V CA -1.032 60.786 62.300 -0.803 0.000 0.850 404 V CB 1.342 32.739 31.823 -0.709 0.000 0.987 404 V HN 0.546 nan 8.190 nan 0.000 0.436 405 V N 5.665 124.957 119.914 -1.037 0.000 2.333 405 V HA 0.382 4.502 4.120 -0.000 0.000 0.274 405 V C -0.326 175.272 176.094 -0.827 0.000 1.028 405 V CA -0.246 61.575 62.300 -0.798 0.000 0.851 405 V CB 0.784 32.255 31.823 -0.586 0.000 1.000 405 V HN 0.713 nan 8.190 nan 0.000 0.456 406 F N 2.906 122.345 119.950 -0.852 0.000 2.499 406 F HA 0.257 4.784 4.527 -0.000 0.000 0.353 406 F C 0.909 176.332 175.800 -0.628 0.000 1.196 406 F CA -0.399 57.025 58.000 -0.960 0.000 1.244 406 F CB 0.341 38.205 39.000 -1.893 0.000 1.577 406 F HN 0.431 nan 8.300 nan 0.000 0.614 407 D N 2.837 123.111 120.400 -0.210 0.000 2.551 407 D HA 0.079 4.718 4.640 -0.000 0.000 0.223 407 D C 1.435 177.754 176.300 0.032 0.000 1.144 407 D CA 0.132 54.088 54.000 -0.073 0.000 1.025 407 D CB 0.229 41.002 40.800 -0.045 0.000 1.085 407 D HN 0.432 nan 8.370 nan 0.000 0.506 408 R N 1.576 122.126 120.500 0.083 0.000 2.096 408 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 408 R C 2.139 178.546 176.300 0.178 0.000 1.127 408 R CA 1.468 57.707 56.100 0.231 0.000 0.968 408 R CB -0.073 30.396 30.300 0.281 0.000 0.861 408 R HN 0.359 nan 8.270 nan 0.000 0.440 409 A N 1.144 124.038 122.820 0.124 0.000 1.940 409 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 409 A C 1.692 179.306 177.584 0.049 0.000 1.176 409 A CA 1.341 53.431 52.037 0.089 0.000 0.631 409 A CB -0.196 18.846 19.000 0.070 0.000 0.814 409 A HN 0.233 nan 8.150 nan 0.000 0.446 410 R N -1.518 118.994 120.500 0.019 0.000 2.507 410 R HA 0.214 4.553 4.340 -0.000 0.000 0.298 410 R C -0.043 176.263 176.300 0.009 0.000 0.999 410 R CA 0.094 56.183 56.100 -0.017 0.000 1.082 410 R CB 0.073 30.315 30.300 -0.098 0.000 1.246 410 R HN 0.468 nan 8.270 nan 0.000 0.553 411 K N 2.203 122.642 120.400 0.066 0.000 3.490 411 K HA -0.248 4.072 4.320 -0.000 0.000 0.273 411 K C -1.036 175.626 176.600 0.104 0.000 0.916 411 K CA 0.872 57.221 56.287 0.103 0.000 0.718 411 K CB -0.628 31.911 32.500 0.065 0.000 1.477 411 K HN 0.472 nan 8.250 nan 0.000 0.452 412 R N -0.094 120.468 120.500 0.103 0.000 2.710 412 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 412 R C -0.968 175.398 176.300 0.110 0.000 1.021 412 R CA -1.160 55.017 56.100 0.128 0.000 0.889 412 R CB 1.085 31.440 30.300 0.091 0.000 1.243 412 R HN 0.075 nan 8.270 nan 0.000 0.464 413 I N 1.154 121.789 120.570 0.107 0.000 2.436 413 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 413 I C 0.088 176.074 176.117 -0.218 0.000 1.010 413 I CA -0.908 60.275 61.300 -0.195 0.000 1.098 413 I CB 2.267 40.064 38.000 -0.339 0.000 1.266 413 I HN 0.868 nan 8.210 nan 0.000 0.434 414 G N 5.221 113.654 108.800 -0.612 0.000 2.389 414 G HA2 0.721 4.681 3.960 -0.000 0.000 0.328 414 G HA3 0.721 4.681 3.960 -0.000 0.000 0.328 414 G C -1.289 173.043 174.900 -0.946 0.000 1.133 414 G CA -0.221 44.241 45.100 -1.064 0.000 0.891 414 G HN 0.335 nan 8.290 nan 0.000 0.485 415 F N 0.301 119.893 119.950 -0.596 0.000 2.540 415 F HA 0.734 5.261 4.527 -0.000 0.000 0.317 415 F C 0.375 176.012 175.800 -0.272 0.000 1.104 415 F CA -0.567 57.205 58.000 -0.380 0.000 0.913 415 F CB 2.783 41.593 39.000 -0.317 0.000 1.170 415 F HN 0.720 nan 8.300 nan 0.000 0.450 416 A N 1.501 124.368 122.820 0.078 0.000 2.572 416 A HA 0.726 5.046 4.320 -0.000 0.000 0.295 416 A C -1.408 176.392 177.584 0.359 0.000 1.072 416 A CA -0.839 51.285 52.037 0.145 0.000 0.691 416 A CB 1.110 20.038 19.000 -0.121 0.000 1.291 416 A HN 0.469 nan 8.150 nan 0.000 0.404 417 V N 1.736 121.833 119.914 0.306 0.000 2.617 417 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 417 V C 1.238 177.415 176.094 0.138 0.000 1.040 417 V CA 0.552 62.928 62.300 0.126 0.000 1.149 417 V CB 1.123 32.951 31.823 0.008 0.000 0.914 417 V HN 0.941 nan 8.190 nan 0.000 0.487 418 S N 4.041 119.755 115.700 0.024 0.000 2.548 418 S HA 0.386 4.856 4.470 -0.000 0.000 0.277 418 S C 1.272 175.964 174.600 0.153 0.000 1.315 418 S CA -0.154 58.115 58.200 0.114 0.000 1.050 418 S CB 1.271 64.510 63.200 0.065 0.000 0.918 418 S HN 0.997 nan 8.310 nan 0.000 0.497 419 A N 3.142 126.012 122.820 0.083 0.000 2.172 419 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 419 A C 1.738 179.341 177.584 0.033 0.000 1.154 419 A CA 1.142 53.205 52.037 0.043 0.000 0.701 419 A CB -1.047 17.938 19.000 -0.025 0.000 0.789 419 A HN 1.248 nan 8.150 nan 0.000 0.465 420 c N -0.925 117.697 118.600 0.037 0.000 2.863 420 c HA 0.400 4.969 4.570 -0.000 0.000 0.284 420 c C 0.679 174.771 174.090 0.004 0.000 1.426 420 c CA -0.423 55.906 56.329 0.000 0.000 1.782 420 c CB -1.915 40.584 42.510 -0.018 0.000 2.554 420 c HN 0.644 nan 8.230 nan 0.000 0.566 421 H N 0.443 119.485 119.070 -0.046 0.000 2.629 421 H HA 0.548 5.104 4.556 -0.000 0.000 0.357 421 H C -0.768 174.554 175.328 -0.009 0.000 1.121 421 H CA -0.134 55.868 56.048 -0.076 0.000 1.406 421 H CB 1.043 30.703 29.762 -0.171 0.000 1.456 421 H HN 0.171 nan 8.280 nan 0.000 0.579 422 V N 6.048 125.871 119.914 -0.151 0.000 2.583 422 V HA 0.194 4.314 4.120 -0.000 0.000 0.287 422 V C 0.622 176.562 176.094 -0.258 0.000 1.051 422 V CA -0.012 62.134 62.300 -0.256 0.000 1.010 422 V CB 0.480 32.181 31.823 -0.203 0.000 0.988 422 V HN 1.060 nan 8.190 nan 0.000 0.478 423 H N 2.328 121.150 119.070 -0.413 0.000 2.950 423 H HA 0.635 5.191 4.556 -0.000 0.000 0.272 423 H C -1.568 173.559 175.328 -0.334 0.000 1.495 423 H CA -0.833 55.004 56.048 -0.352 0.000 1.183 423 H CB 1.678 31.289 29.762 -0.251 0.000 1.867 423 H HN 0.645 nan 8.280 nan 0.000 0.597 424 D N -1.258 119.032 120.400 -0.184 0.000 2.687 424 D HA 0.099 4.739 4.640 -0.000 0.000 0.264 424 D C 1.099 177.358 176.300 -0.068 0.000 1.091 424 D CA -0.554 53.327 54.000 -0.200 0.000 1.123 424 D CB 0.975 41.709 40.800 -0.110 0.000 1.407 424 D HN 0.591 nan 8.370 nan 0.000 0.591 425 E N -0.159 119.881 120.200 -0.266 0.000 2.338 425 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 425 E C 1.023 177.341 176.600 -0.469 0.000 1.007 425 E CA 0.955 57.106 56.400 -0.416 0.000 0.849 425 E CB -0.465 28.840 29.700 -0.658 0.000 0.774 425 E HN 0.572 nan 8.360 nan 0.000 0.506 426 F N 0.735 120.719 119.950 0.058 0.000 2.582 426 F HA 0.309 4.836 4.527 -0.000 0.000 0.290 426 F C 1.461 177.292 175.800 0.051 0.000 1.115 426 F CA -0.097 57.934 58.000 0.052 0.000 1.445 426 F CB 0.415 39.447 39.000 0.053 0.000 1.126 426 F HN -0.231 nan 8.300 nan 0.000 0.574 427 R N -0.773 119.848 120.500 0.202 0.000 2.837 427 R HA 0.598 4.937 4.340 -0.000 0.000 0.271 427 R C -0.929 175.426 176.300 0.091 0.000 0.993 427 R CA -0.621 55.559 56.100 0.134 0.000 0.931 427 R CB 2.200 32.582 30.300 0.136 0.000 1.206 427 R HN -0.172 nan 8.270 nan 0.000 0.474 428 T N -0.283 114.299 114.554 0.048 0.000 2.883 428 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 428 T C -0.894 173.809 174.700 0.005 0.000 1.158 428 T CA -0.424 61.696 62.100 0.033 0.000 1.007 428 T CB 1.595 70.405 68.868 -0.096 0.000 1.186 428 T HN 0.673 nan 8.240 nan 0.000 0.499 429 A N 1.678 124.425 122.820 -0.121 0.000 2.386 429 A HA 0.800 5.120 4.320 -0.000 0.000 0.246 429 A C 0.382 177.853 177.584 -0.190 0.000 1.089 429 A CA 0.160 52.005 52.037 -0.320 0.000 0.790 429 A CB -0.308 18.151 19.000 -0.902 0.000 1.042 429 A HN 1.551 nan 8.150 nan 0.000 0.497 430 A N -0.334 122.489 122.820 0.004 0.000 2.606 430 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 430 A C -1.364 176.325 177.584 0.174 0.000 1.082 430 A CA -0.384 51.696 52.037 0.070 0.000 0.685 430 A CB 1.440 20.458 19.000 0.030 0.000 1.284 430 A HN 1.459 nan 8.150 nan 0.000 0.408 431 V N 1.966 121.953 119.914 0.121 0.000 2.462 431 V HA 0.498 4.617 4.120 -0.000 0.000 0.288 431 V C -0.746 175.317 176.094 -0.051 0.000 1.020 431 V CA -0.323 62.008 62.300 0.052 0.000 0.857 431 V CB 1.087 33.002 31.823 0.154 0.000 1.013 431 V HN 0.969 nan 8.190 nan 0.000 0.431 432 E N 2.774 122.847 120.200 -0.211 0.000 2.393 432 E HA 0.914 5.264 4.350 -0.000 0.000 0.273 432 E C -0.082 176.143 176.600 -0.624 0.000 0.918 432 E CA -0.958 55.265 56.400 -0.295 0.000 0.773 432 E CB 3.128 32.785 29.700 -0.072 0.000 1.275 432 E HN 0.794 nan 8.360 nan 0.000 0.451 433 G N 0.942 109.236 108.800 -0.843 0.000 2.430 433 G HA2 0.484 4.444 3.960 -0.000 0.000 0.300 433 G HA3 0.484 4.444 3.960 -0.000 0.000 0.300 433 G C -2.993 171.569 174.900 -0.562 0.000 1.330 433 G CA -0.769 43.664 45.100 -1.113 0.000 0.813 433 G HN 0.418 nan 8.290 nan 0.000 0.487 434 P HA 0.805 nan 4.420 nan 0.000 0.286 434 P C -1.583 175.366 177.300 -0.584 0.000 1.292 434 P CA -0.633 62.255 63.100 -0.353 0.000 0.842 434 P CB 1.725 33.491 31.700 0.110 0.000 1.207 435 F N -1.573 118.397 119.950 0.032 0.000 2.576 435 F HA 0.313 4.840 4.527 -0.000 0.000 0.313 435 F C 0.025 175.862 175.800 0.062 0.000 1.078 435 F CA -1.122 56.914 58.000 0.060 0.000 0.921 435 F CB 1.994 41.063 39.000 0.114 0.000 1.232 435 F HN -0.110 nan 8.300 nan 0.000 0.459 436 V N 2.159 122.205 119.914 0.221 0.000 2.389 436 V HA 0.357 4.476 4.120 -0.000 0.000 0.264 436 V C -0.309 175.852 176.094 0.112 0.000 1.049 436 V CA 0.045 62.426 62.300 0.136 0.000 0.932 436 V CB 0.603 32.482 31.823 0.093 0.000 1.011 436 V HN 0.799 nan 8.190 nan 0.000 0.475 437 T N 6.820 121.432 114.554 0.096 0.000 2.848 437 T HA 0.634 4.983 4.350 -0.000 0.000 0.285 437 T C -0.353 174.373 174.700 0.044 0.000 0.995 437 T CA -0.424 61.707 62.100 0.052 0.000 0.970 437 T CB 1.351 70.245 68.868 0.044 0.000 0.976 437 T HN 0.294 nan 8.240 nan 0.000 0.441 438 L N 1.826 123.065 121.223 0.025 0.000 2.358 438 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 438 L C 0.110 176.991 176.870 0.019 0.000 1.032 438 L CA -0.979 53.876 54.840 0.024 0.000 0.805 438 L CB 0.611 42.680 42.059 0.017 0.000 1.253 438 L HN 0.616 nan 8.230 nan 0.000 0.452 439 D N 0.823 121.235 120.400 0.020 0.000 2.737 439 D HA -0.230 4.410 4.640 -0.000 0.000 0.233 439 D C 1.081 177.395 176.300 0.023 0.000 1.155 439 D CA 0.861 54.872 54.000 0.018 0.000 0.667 439 D CB -0.622 40.183 40.800 0.009 0.000 1.060 439 D HN 0.553 nan 8.370 nan 0.000 0.427 440 M N -0.535 119.084 119.600 0.032 0.000 2.279 440 M HA -0.143 4.336 4.480 -0.000 0.000 0.264 440 M C 1.977 178.304 176.300 0.045 0.000 1.062 440 M CA 1.335 56.658 55.300 0.039 0.000 1.099 440 M CB -0.128 32.500 32.600 0.048 0.000 1.394 440 M HN 0.091 nan 8.290 nan 0.000 0.426 441 E N 0.476 120.700 120.200 0.041 0.000 2.204 441 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 441 E C 1.256 177.879 176.600 0.039 0.000 0.990 441 E CA 0.773 57.198 56.400 0.042 0.000 0.821 441 E CB -0.105 29.614 29.700 0.032 0.000 0.750 441 E HN 0.495 nan 8.360 nan 0.000 0.477 442 D N 0.061 120.479 120.400 0.030 0.000 2.310 442 D HA -0.090 4.549 4.640 -0.000 0.000 0.212 442 D C 1.625 177.949 176.300 0.040 0.000 0.965 442 D CA 0.554 54.569 54.000 0.025 0.000 0.879 442 D CB -0.082 40.726 40.800 0.012 0.000 0.921 442 D HN 0.255 nan 8.370 nan 0.000 0.510 443 c N 0.924 119.555 118.600 0.051 0.000 2.448 443 c HA 0.124 4.693 4.570 -0.000 0.000 0.280 443 c C 1.691 175.846 174.090 0.110 0.000 1.398 443 c CA -0.156 56.215 56.329 0.070 0.000 1.774 443 c CB -1.011 41.546 42.510 0.078 0.000 1.888 443 c HN 0.209 nan 8.230 nan 0.000 0.519 444 G N -1.115 107.751 108.800 0.109 0.000 2.442 444 G HA2 0.375 4.335 3.960 -0.000 0.000 0.249 444 G HA3 0.375 4.335 3.960 -0.000 0.000 0.249 444 G C -0.909 174.103 174.900 0.186 0.000 1.263 444 G CA 0.026 45.214 45.100 0.147 0.000 0.846 444 G HN 0.396 nan 8.290 nan 0.000 0.555 445 Y N 2.117 122.482 120.300 0.107 0.000 2.320 445 Y HA 0.412 4.961 4.550 -0.000 0.000 0.324 445 Y C 0.340 176.301 175.900 0.102 0.000 1.190 445 Y CA -0.801 57.371 58.100 0.121 0.000 1.215 445 Y CB 1.029 39.603 38.460 0.189 0.000 1.221 445 Y HN 0.504 nan 8.280 nan 0.000 0.486 446 N N 0.000 118.303 118.700 -0.661 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.770 53.050 -0.466 0.000 0.885 446 N CB 0.000 38.329 38.487 -0.263 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667