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 2ptx_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTIQKVHG REVLDSRGNP TVEVEVTTEK GVFRSAVPSG ASTGVYEACE DATA SEQUENCE LRDGDKKRYV GKGCLQAVKN VNEVIGPALI GRDELKQEEL DTLMLRLDGT DATA SEQUENCE PNKGKLGANA ILGCSMAISK AAAAAKGVPL YRYLASLAGT KELRLPVPCF DATA SEQUENCE NVINGGKHAG NALPFQEFMI APVKATSFSE ALRMGSEVYH SLRGIIKKKY DATA SEQUENCE GQDAVNVGDE GGFAPPIKDI NEPLPILMEA IEEAGHRGKF AICMDCAASE DATA SEQUENCE TYDEKKQQYN LTFKSPEPTW VTAEQLRETY CKWAHDYPIV SIEDPYDQDD DATA SEQUENCE FAGFAGITEA LKGKTQIVGD DLTVTNTERI KMAIEKKACN SLLLKINQIG DATA SEQUENCE TISEAIASSK LCMENGWSVM VSHRSGETED TYIADLVVAL GSGQIKTGAP DATA SEQUENCE CRGERTAKLN QLLRIEEELG AHAKFGFPGW S 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 -1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.017 0.000 0.593 0 H N 0.894 119.965 119.070 0.003 0.000 2.521 0 H HA 0.352 4.900 4.556 -0.013 0.000 0.286 0 H C 1.611 176.942 175.328 0.007 0.000 1.034 0 H CA 1.479 57.530 56.048 0.005 0.000 1.278 0 H CB -0.254 29.510 29.762 0.004 0.000 1.386 0 H HN 0.370 nan 8.280 nan 0.000 0.567 1 M N 1.752 121.082 119.600 -0.451 0.000 2.495 1 M HA 0.088 4.560 4.480 -0.014 0.000 0.237 1 M C 0.358 176.578 176.300 -0.134 0.000 1.131 1 M CA 0.146 55.272 55.300 -0.289 0.000 1.032 1 M CB 0.306 32.681 32.600 -0.375 0.000 1.513 1 M HN 0.452 nan 8.290 nan 0.000 0.488 2 T N -1.620 112.879 114.554 -0.091 0.000 2.814 2 T HA 0.464 4.806 4.350 -0.014 0.000 0.284 2 T C 0.269 174.959 174.700 -0.017 0.000 0.998 2 T CA -0.772 61.297 62.100 -0.051 0.000 0.935 2 T CB 1.125 69.971 68.868 -0.038 0.000 1.167 2 T HN 0.075 nan 8.240 nan 0.000 0.545 3 I N 2.119 122.683 120.570 -0.009 0.000 2.587 3 I HA 0.028 4.189 4.170 -0.014 0.000 0.284 3 I C 1.565 177.697 176.117 0.025 0.000 1.134 3 I CA 0.135 61.444 61.300 0.014 0.000 1.410 3 I CB 0.544 38.551 38.000 0.012 0.000 1.392 3 I HN 0.742 nan 8.210 nan 0.000 0.545 4 Q N 4.853 124.677 119.800 0.039 0.000 2.324 4 Q HA 0.169 4.500 4.340 -0.014 0.000 0.207 4 Q C 0.435 176.456 176.000 0.036 0.000 0.928 4 Q CA 0.650 56.475 55.803 0.037 0.000 0.890 4 Q CB 0.666 29.429 28.738 0.041 0.000 1.001 4 Q HN 0.503 nan 8.270 nan 0.000 0.517 5 K N 0.130 120.557 120.400 0.046 0.000 2.546 5 K HA 0.466 4.778 4.320 -0.014 0.000 0.264 5 K C -1.939 174.702 176.600 0.069 0.000 0.937 5 K CA -0.458 55.858 56.287 0.049 0.000 0.833 5 K CB 2.458 34.980 32.500 0.036 0.000 1.378 5 K HN -0.169 nan 8.250 nan 0.000 0.432 6 V N 3.654 123.615 119.914 0.079 0.000 2.577 6 V HA 0.432 4.544 4.120 -0.014 0.000 0.303 6 V C -1.000 175.179 176.094 0.142 0.000 1.042 6 V CA -0.759 61.595 62.300 0.090 0.000 0.872 6 V CB 1.577 33.434 31.823 0.056 0.000 0.998 6 V HN 0.791 nan 8.190 nan 0.000 0.423 7 H N 2.660 121.741 119.070 0.019 0.000 2.856 7 H HA 0.652 5.199 4.556 -0.014 0.000 0.355 7 H C -0.462 174.873 175.328 0.012 0.000 1.079 7 H CA -0.125 55.931 56.048 0.013 0.000 1.240 7 H CB 2.427 32.196 29.762 0.012 0.000 1.701 7 H HN 0.843 nan 8.280 nan 0.000 0.527 8 G N 3.090 111.602 108.800 -0.481 0.000 2.417 8 G HA2 0.581 4.533 3.960 -0.014 0.000 0.334 8 G HA3 0.581 4.533 3.960 -0.014 0.000 0.334 8 G C -1.004 173.575 174.900 -0.535 0.000 1.150 8 G CA -0.938 43.940 45.100 -0.369 0.000 0.923 8 G HN 0.800 nan 8.290 nan 0.000 0.485 9 R N 0.077 120.421 120.500 -0.259 0.000 2.680 9 R HA 0.494 4.826 4.340 -0.014 0.000 0.269 9 R C -1.276 174.977 176.300 -0.079 0.000 1.026 9 R CA -0.866 55.141 56.100 -0.154 0.000 0.889 9 R CB 1.778 32.038 30.300 -0.066 0.000 1.241 9 R HN 0.457 nan 8.270 nan 0.000 0.463 10 E N 2.257 122.427 120.200 -0.050 0.000 2.259 10 E HA 0.299 4.641 4.350 -0.014 0.000 0.281 10 E C -0.430 176.150 176.600 -0.033 0.000 1.037 10 E CA -0.664 55.707 56.400 -0.047 0.000 0.854 10 E CB 1.316 30.998 29.700 -0.030 0.000 1.051 10 E HN 0.464 nan 8.360 nan 0.000 0.409 11 V N 1.666 121.550 119.914 -0.050 0.000 3.155 11 V HA 0.562 4.674 4.120 -0.014 0.000 0.313 11 V C -0.549 175.505 176.094 -0.068 0.000 1.162 11 V CA -1.133 61.147 62.300 -0.034 0.000 1.048 11 V CB 1.512 33.325 31.823 -0.016 0.000 1.092 11 V HN 0.547 nan 8.190 nan 0.000 0.447 12 L N 2.313 123.510 121.223 -0.042 0.000 2.325 12 L HA 0.523 4.855 4.340 -0.014 0.000 0.279 12 L C -0.086 176.759 176.870 -0.041 0.000 1.054 12 L CA -0.490 54.317 54.840 -0.056 0.000 0.804 12 L CB 1.471 43.525 42.059 -0.009 0.000 1.200 12 L HN 1.028 nan 8.230 nan 0.000 0.436 13 D N 0.198 120.566 120.400 -0.054 0.000 2.506 13 D HA 0.063 4.695 4.640 -0.014 0.000 0.272 13 D C 0.915 177.201 176.300 -0.023 0.000 1.214 13 D CA -0.439 53.539 54.000 -0.038 0.000 1.067 13 D CB 0.820 41.590 40.800 -0.050 0.000 1.117 13 D HN 0.446 nan 8.370 nan 0.000 0.578 14 S N -1.334 114.353 115.700 -0.021 0.000 2.555 14 S HA -0.023 4.438 4.470 -0.014 0.000 0.230 14 S C 1.355 175.948 174.600 -0.012 0.000 0.978 14 S CA 0.099 58.291 58.200 -0.012 0.000 0.934 14 S CB -0.339 62.852 63.200 -0.015 0.000 0.766 14 S HN 0.483 nan 8.310 nan 0.000 0.533 15 R N 0.262 120.751 120.500 -0.018 0.000 2.362 15 R HA 0.273 4.605 4.340 -0.014 0.000 0.227 15 R C 1.304 177.610 176.300 0.010 0.000 0.905 15 R CA 0.421 56.517 56.100 -0.007 0.000 1.067 15 R CB 0.171 30.461 30.300 -0.015 0.000 1.078 15 R HN 0.557 nan 8.270 nan 0.000 0.516 16 G N 1.411 110.216 108.800 0.008 0.000 2.143 16 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.249 16 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.249 16 G C -0.339 174.568 174.900 0.012 0.000 0.981 16 G CA -0.229 44.891 45.100 0.032 0.000 0.665 16 G HN 0.238 nan 8.290 nan 0.000 0.528 17 N N 1.239 119.910 118.700 -0.049 0.000 2.498 17 N HA 0.513 5.245 4.740 -0.014 0.000 0.287 17 N C -2.631 172.730 175.510 -0.249 0.000 1.097 17 N CA -1.487 51.483 53.050 -0.133 0.000 0.973 17 N CB 1.469 39.909 38.487 -0.078 0.000 1.153 17 N HN 0.042 nan 8.380 nan 0.000 0.472 18 P HA 0.120 nan 4.420 nan 0.000 0.269 18 P C -0.063 177.106 177.300 -0.220 0.000 1.209 18 P CA 0.127 62.966 63.100 -0.434 0.000 0.776 18 P CB 0.762 32.098 31.700 -0.605 0.000 0.876 19 T N 0.846 115.306 114.554 -0.156 0.000 2.681 19 T HA 0.475 4.817 4.350 -0.014 0.000 0.296 19 T C -1.343 173.307 174.700 -0.083 0.000 1.157 19 T CA -0.586 61.453 62.100 -0.102 0.000 1.025 19 T CB 0.807 69.629 68.868 -0.076 0.000 1.441 19 T HN -0.023 nan 8.240 nan 0.000 0.504 20 V N 2.401 122.275 119.914 -0.065 0.000 2.435 20 V HA 0.638 4.749 4.120 -0.014 0.000 0.290 20 V C -0.094 175.971 176.094 -0.049 0.000 1.030 20 V CA -0.543 61.721 62.300 -0.060 0.000 0.881 20 V CB 1.319 33.108 31.823 -0.057 0.000 0.983 20 V HN 0.853 nan 8.190 nan 0.000 0.445 21 E N 3.918 124.089 120.200 -0.048 0.000 2.288 21 E HA 0.744 5.086 4.350 -0.014 0.000 0.268 21 E C -2.047 174.531 176.600 -0.037 0.000 0.885 21 E CA -0.591 55.791 56.400 -0.030 0.000 0.767 21 E CB 2.505 32.197 29.700 -0.012 0.000 1.220 21 E HN 0.398 nan 8.360 nan 0.000 0.427 22 V N 2.879 122.785 119.914 -0.013 0.000 2.656 22 V HA 0.361 4.472 4.120 -0.014 0.000 0.307 22 V C -0.791 175.329 176.094 0.044 0.000 1.051 22 V CA -0.806 61.492 62.300 -0.003 0.000 0.893 22 V CB 1.827 33.646 31.823 -0.007 0.000 0.999 22 V HN 0.748 nan 8.190 nan 0.000 0.426 23 E N 2.572 122.815 120.200 0.072 0.000 2.158 23 E HA 0.585 4.927 4.350 -0.014 0.000 0.271 23 E C -1.364 175.304 176.600 0.114 0.000 0.911 23 E CA -0.564 55.896 56.400 0.100 0.000 0.767 23 E CB 2.503 32.266 29.700 0.104 0.000 1.120 23 E HN 0.430 nan 8.360 nan 0.000 0.405 24 V N 3.214 123.215 119.914 0.146 0.000 2.398 24 V HA 0.272 4.384 4.120 -0.014 0.000 0.286 24 V C -0.071 176.152 176.094 0.216 0.000 1.026 24 V CA -0.461 61.933 62.300 0.157 0.000 0.868 24 V CB 1.739 33.644 31.823 0.137 0.000 0.982 24 V HN 0.689 nan 8.190 nan 0.000 0.443 25 T N 4.127 118.770 114.554 0.147 0.000 2.771 25 T HA 0.636 4.978 4.350 -0.014 0.000 0.281 25 T C 0.215 175.001 174.700 0.144 0.000 0.982 25 T CA -0.380 61.797 62.100 0.128 0.000 0.978 25 T CB 1.435 70.335 68.868 0.054 0.000 0.930 25 T HN 0.938 nan 8.240 nan 0.000 0.447 26 T N -0.833 113.843 114.554 0.203 0.000 2.773 26 T HA 0.409 4.751 4.350 -0.014 0.000 0.278 26 T C 1.221 175.998 174.700 0.130 0.000 1.011 26 T CA -0.876 61.314 62.100 0.151 0.000 1.014 26 T CB 1.361 70.319 68.868 0.150 0.000 1.293 26 T HN 0.572 nan 8.240 nan 0.000 0.554 27 E N 0.140 120.401 120.200 0.102 0.000 2.333 27 E HA -0.081 4.261 4.350 -0.014 0.000 0.198 27 E C 1.439 178.098 176.600 0.098 0.000 1.007 27 E CA 0.600 57.054 56.400 0.090 0.000 0.845 27 E CB -0.101 29.661 29.700 0.104 0.000 0.766 27 E HN 0.388 nan 8.360 nan 0.000 0.507 28 K N 0.658 121.153 120.400 0.159 0.000 2.400 28 K HA 0.174 4.486 4.320 -0.014 0.000 0.194 28 K C 0.813 177.509 176.600 0.160 0.000 1.033 28 K CA 0.806 57.213 56.287 0.200 0.000 1.021 28 K CB 1.102 33.763 32.500 0.269 0.000 0.808 28 K HN 0.308 nan 8.250 nan 0.000 0.505 29 G N -0.088 108.745 108.800 0.054 0.000 2.320 29 G HA2 -0.045 3.907 3.960 -0.014 0.000 0.274 29 G HA3 -0.045 3.907 3.960 -0.014 0.000 0.274 29 G C -1.655 172.945 174.900 -0.500 0.000 1.324 29 G CA -0.842 44.078 45.100 -0.300 0.000 0.957 29 G HN -0.142 nan 8.290 nan 0.000 0.481 30 V N 0.748 120.254 119.914 -0.679 0.000 2.384 30 V HA 0.663 4.775 4.120 -0.014 0.000 0.287 30 V C -0.887 174.813 176.094 -0.656 0.000 1.020 30 V CA -0.370 61.660 62.300 -0.449 0.000 0.850 30 V CB 0.852 32.553 31.823 -0.204 0.000 0.987 30 V HN 0.536 nan 8.190 nan 0.000 0.436 31 F N 4.233 124.192 119.950 0.015 0.000 2.402 31 F HA 0.621 5.141 4.527 -0.013 0.000 0.355 31 F C 0.365 176.184 175.800 0.031 0.000 1.123 31 F CA -0.509 57.503 58.000 0.020 0.000 1.021 31 F CB 1.337 40.343 39.000 0.009 0.000 1.160 31 F HN 0.321 nan 8.300 nan 0.000 0.451 32 R N 2.152 122.742 120.500 0.148 0.000 2.437 32 R HA 0.724 5.056 4.340 -0.014 0.000 0.310 32 R C -1.267 175.100 176.300 0.111 0.000 0.955 32 R CA -0.302 55.858 56.100 0.099 0.000 0.851 32 R CB 1.540 31.871 30.300 0.052 0.000 1.161 32 R HN 0.695 nan 8.270 nan 0.000 0.446 33 S N 1.776 117.525 115.700 0.082 0.000 2.538 33 S HA 0.696 5.157 4.470 -0.014 0.000 0.288 33 S C -1.277 173.333 174.600 0.018 0.000 1.108 33 S CA -0.693 57.544 58.200 0.061 0.000 0.971 33 S CB 1.961 65.179 63.200 0.031 0.000 1.041 33 S HN 0.753 nan 8.310 nan 0.000 0.483 34 A N 2.137 124.965 122.820 0.013 0.000 2.356 34 A HA 0.860 5.172 4.320 -0.014 0.000 0.323 34 A C -0.764 176.805 177.584 -0.025 0.000 1.119 34 A CA -0.675 51.358 52.037 -0.007 0.000 0.790 34 A CB 0.916 19.918 19.000 0.004 0.000 1.273 34 A HN 0.613 nan 8.150 nan 0.000 0.452 35 V N 3.569 123.462 119.914 -0.035 0.000 2.427 35 V HA 0.443 4.554 4.120 -0.014 0.000 0.286 35 V C -1.853 174.221 176.094 -0.034 0.000 1.034 35 V CA -1.136 61.138 62.300 -0.043 0.000 0.893 35 V CB 1.302 33.095 31.823 -0.049 0.000 0.982 35 V HN 0.902 nan 8.190 nan 0.000 0.452 36 P HA 0.408 nan 4.420 nan 0.000 0.284 36 P C -0.826 176.455 177.300 -0.032 0.000 1.292 36 P CA -0.583 62.503 63.100 -0.024 0.000 0.800 36 P CB 1.601 33.297 31.700 -0.008 0.000 1.188 37 S N -1.418 114.258 115.700 -0.039 0.000 2.603 37 S HA 0.603 5.065 4.470 -0.014 0.000 0.274 37 S C -0.311 174.265 174.600 -0.039 0.000 1.168 37 S CA -0.631 57.548 58.200 -0.036 0.000 0.963 37 S CB 0.360 63.536 63.200 -0.040 0.000 1.078 37 S HN 0.657 nan 8.310 nan 0.000 0.477 38 G N 1.812 110.601 108.800 -0.019 0.000 2.537 38 G HA2 0.598 4.550 3.960 -0.014 0.000 0.273 38 G HA3 0.598 4.550 3.960 -0.014 0.000 0.273 38 G C 0.802 175.714 174.900 0.020 0.000 1.189 38 G CA -0.055 45.043 45.100 -0.003 0.000 0.881 38 G HN 1.051 nan 8.290 nan 0.000 0.535 39 A N 0.127 122.986 122.820 0.065 0.000 1.944 39 A HA 0.308 4.620 4.320 -0.014 0.000 0.207 39 A C 1.748 179.398 177.584 0.111 0.000 1.265 39 A CA 1.137 53.235 52.037 0.102 0.000 0.712 39 A CB -0.221 18.881 19.000 0.170 0.000 0.915 39 A HN 1.186 nan 8.150 nan 0.000 0.470 40 S N 1.999 117.781 115.700 0.136 0.000 3.729 40 S HA 0.377 4.839 4.470 -0.014 0.000 0.235 40 S C 0.066 174.701 174.600 0.057 0.000 1.367 40 S CA 0.047 58.296 58.200 0.081 0.000 0.907 40 S CB -0.841 62.391 63.200 0.052 0.000 1.471 40 S HN 0.532 nan 8.310 nan 0.000 0.476 41 T N 0.359 114.939 114.554 0.043 0.000 2.780 41 T HA 0.603 4.945 4.350 -0.014 0.000 0.294 41 T C 0.764 175.473 174.700 0.015 0.000 0.949 41 T CA -0.569 61.548 62.100 0.029 0.000 1.074 41 T CB 0.991 69.871 68.868 0.019 0.000 0.910 41 T HN 0.580 nan 8.240 nan 0.000 0.501 42 G N 1.583 110.396 108.800 0.022 0.000 2.491 42 G HA2 0.314 4.266 3.960 -0.014 0.000 0.242 42 G HA3 0.314 4.266 3.960 -0.014 0.000 0.242 42 G C 1.009 175.882 174.900 -0.044 0.000 1.266 42 G CA -0.799 44.309 45.100 0.013 0.000 0.844 42 G HN 0.704 nan 8.290 nan 0.000 0.571 43 V N 1.679 121.499 119.914 -0.157 0.000 2.594 43 V HA -0.165 3.947 4.120 -0.014 0.000 0.253 43 V C 1.626 177.480 176.094 -0.400 0.000 1.069 43 V CA 1.491 63.590 62.300 -0.335 0.000 1.082 43 V CB -0.773 30.733 31.823 -0.528 0.000 0.680 43 V HN 0.752 nan 8.190 nan 0.000 0.469 44 Y N -0.528 119.787 120.300 0.025 0.000 2.468 44 Y HA 0.257 4.799 4.550 -0.012 0.000 0.268 44 Y C 1.167 177.078 175.900 0.018 0.000 1.177 44 Y CA -0.525 57.590 58.100 0.024 0.000 1.265 44 Y CB -0.039 38.440 38.460 0.031 0.000 1.103 44 Y HN 0.317 nan 8.280 nan 0.000 0.522 45 E N 1.215 121.473 120.200 0.098 0.000 2.398 45 E HA 0.290 4.632 4.350 -0.014 0.000 0.263 45 E C 0.250 176.880 176.600 0.050 0.000 1.046 45 E CA -0.305 56.136 56.400 0.068 0.000 0.908 45 E CB 0.817 30.540 29.700 0.039 0.000 0.963 45 E HN 0.275 nan 8.360 nan 0.000 0.431 46 A N 1.962 124.806 122.820 0.040 0.000 2.507 46 A HA -0.060 4.252 4.320 -0.014 0.000 0.235 46 A C 0.272 177.865 177.584 0.014 0.000 1.070 46 A CA -0.355 51.698 52.037 0.026 0.000 0.768 46 A CB 0.252 19.262 19.000 0.016 0.000 1.011 46 A HN 0.822 nan 8.150 nan 0.000 0.502 47 C N 2.032 121.338 119.300 0.010 0.000 2.648 47 C HA 0.228 4.680 4.460 -0.014 0.000 0.406 47 C C 0.778 175.766 174.990 -0.003 0.000 1.406 47 C CA -0.056 58.964 59.018 0.003 0.000 1.610 47 C CB -1.736 26.006 27.740 0.003 0.000 2.451 47 C HN 0.825 nan 8.230 nan 0.000 0.608 48 E N 5.072 125.269 120.200 -0.005 0.000 2.089 48 E HA 0.340 4.682 4.350 -0.014 0.000 0.284 48 E C -0.860 175.734 176.600 -0.011 0.000 1.023 48 E CA -0.616 55.778 56.400 -0.011 0.000 0.819 48 E CB 0.661 30.354 29.700 -0.011 0.000 1.076 48 E HN 0.752 nan 8.360 nan 0.000 0.396 49 L N 5.701 126.916 121.223 -0.013 0.000 2.278 49 L HA 0.352 4.683 4.340 -0.014 0.000 0.287 49 L C -0.573 176.289 176.870 -0.013 0.000 1.072 49 L CA 0.165 54.998 54.840 -0.011 0.000 0.819 49 L CB 0.507 42.560 42.059 -0.010 0.000 1.176 49 L HN 0.544 nan 8.230 nan 0.000 0.435 50 R N 2.996 123.491 120.500 -0.008 0.000 2.892 50 R HA 0.345 4.676 4.340 -0.014 0.000 0.265 50 R C -0.033 176.269 176.300 0.004 0.000 1.025 50 R CA -0.904 55.192 56.100 -0.006 0.000 0.982 50 R CB 1.382 31.679 30.300 -0.005 0.000 1.185 50 R HN 0.557 nan 8.270 nan 0.000 0.484 51 D N 0.405 120.812 120.400 0.012 0.000 2.162 51 D HA 0.010 4.642 4.640 -0.014 0.000 0.203 51 D C 1.123 177.437 176.300 0.023 0.000 0.967 51 D CA 1.499 55.511 54.000 0.020 0.000 0.840 51 D CB -0.000 40.818 40.800 0.031 0.000 0.972 51 D HN 0.918 nan 8.370 nan 0.000 0.482 52 G N 1.452 110.269 108.800 0.028 0.000 2.153 52 G HA2 -0.260 3.692 3.960 -0.014 0.000 0.252 52 G HA3 -0.260 3.692 3.960 -0.014 0.000 0.252 52 G C -0.143 174.776 174.900 0.031 0.000 0.994 52 G CA 0.326 45.443 45.100 0.028 0.000 0.698 52 G HN 0.355 nan 8.290 nan 0.000 0.521 53 D N 0.197 120.620 120.400 0.039 0.000 2.365 53 D HA 0.396 5.028 4.640 -0.014 0.000 0.237 53 D C 1.593 177.917 176.300 0.040 0.000 1.190 53 D CA -0.649 53.373 54.000 0.036 0.000 0.867 53 D CB 0.611 41.434 40.800 0.039 0.000 1.050 53 D HN 0.003 nan 8.370 nan 0.000 0.491 54 K N 2.868 123.285 120.400 0.029 0.000 2.280 54 K HA -0.091 4.220 4.320 -0.014 0.000 0.202 54 K C 1.253 177.863 176.600 0.016 0.000 1.047 54 K CA 0.705 57.008 56.287 0.026 0.000 0.942 54 K CB 0.124 32.636 32.500 0.019 0.000 0.739 54 K HN 0.489 nan 8.250 nan 0.000 0.457 55 K N 0.329 120.735 120.400 0.010 0.000 2.432 55 K HA 0.020 4.332 4.320 -0.014 0.000 0.196 55 K C 0.340 176.925 176.600 -0.024 0.000 1.038 55 K CA 0.358 56.641 56.287 -0.007 0.000 0.986 55 K CB 0.285 32.781 32.500 -0.006 0.000 0.782 55 K HN -0.016 nan 8.250 nan 0.000 0.485 56 R N 0.313 120.816 120.500 0.006 0.000 2.409 56 R HA 0.145 4.477 4.340 -0.014 0.000 0.313 56 R C -0.979 175.388 176.300 0.112 0.000 0.953 56 R CA -0.711 55.390 56.100 0.001 0.000 0.849 56 R CB 0.875 31.230 30.300 0.091 0.000 1.171 56 R HN 0.075 nan 8.270 nan 0.000 0.458 57 Y N 0.939 121.243 120.300 0.007 0.000 3.396 57 Y HA -0.290 4.252 4.550 -0.013 0.000 0.214 57 Y C 0.447 176.352 175.900 0.008 0.000 1.203 57 Y CA 0.697 58.801 58.100 0.007 0.000 1.401 57 Y CB -1.904 36.560 38.460 0.006 0.000 1.409 57 Y HN 0.556 nan 8.280 nan 0.000 0.594 58 V N -1.694 118.277 119.914 0.095 0.000 5.482 58 V HA -0.316 3.795 4.120 -0.014 0.000 0.262 58 V C 1.576 177.716 176.094 0.077 0.000 0.664 58 V CA 2.053 64.393 62.300 0.068 0.000 0.609 58 V CB -1.714 30.141 31.823 0.054 0.000 0.306 58 V HN 1.744 nan 8.190 nan 0.000 0.731 59 G N -0.108 108.743 108.800 0.086 0.000 2.176 59 G HA2 -0.305 3.646 3.960 -0.014 0.000 0.253 59 G HA3 -0.305 3.646 3.960 -0.014 0.000 0.253 59 G C 0.479 175.420 174.900 0.068 0.000 0.979 59 G CA 0.437 45.577 45.100 0.068 0.000 0.641 59 G HN 0.652 nan 8.290 nan 0.000 0.530 60 K N 0.900 121.357 120.400 0.095 0.000 2.387 60 K HA 0.301 4.612 4.320 -0.014 0.000 0.198 60 K C 1.632 178.224 176.600 -0.014 0.000 1.022 60 K CA 0.189 56.498 56.287 0.038 0.000 1.128 60 K CB 0.536 33.050 32.500 0.023 0.000 0.853 60 K HN 0.427 nan 8.250 nan 0.000 0.523 61 G N 0.184 109.017 108.800 0.054 0.000 2.630 61 G HA2 -0.080 3.872 3.960 -0.014 0.000 0.236 61 G HA3 -0.080 3.872 3.960 -0.014 0.000 0.236 61 G C 0.247 175.133 174.900 -0.024 0.000 1.248 61 G CA -0.363 44.752 45.100 0.025 0.000 0.844 61 G HN 0.329 nan 8.290 nan 0.000 0.588 62 C N 2.279 121.551 119.300 -0.047 0.000 2.849 62 C HA 0.260 4.712 4.460 -0.014 0.000 0.271 62 C C 2.319 177.293 174.990 -0.027 0.000 1.519 62 C CA -0.429 58.562 59.018 -0.044 0.000 1.783 62 C CB -1.575 26.123 27.740 -0.070 0.000 2.869 62 C HN 0.699 nan 8.230 nan 0.000 0.527 63 L N 0.508 121.729 121.223 -0.004 0.000 2.042 63 L HA -0.213 4.119 4.340 -0.014 0.000 0.210 63 L C 2.783 179.650 176.870 -0.006 0.000 1.076 63 L CA 1.585 56.426 54.840 0.001 0.000 0.749 63 L CB -0.515 41.556 42.059 0.021 0.000 0.893 63 L HN 0.369 nan 8.230 nan 0.000 0.432 64 Q N 0.429 120.227 119.800 -0.003 0.000 2.050 64 Q HA -0.169 4.162 4.340 -0.014 0.000 0.202 64 Q C 2.249 178.241 176.000 -0.013 0.000 0.980 64 Q CA 2.157 57.957 55.803 -0.005 0.000 0.840 64 Q CB -0.308 28.430 28.738 -0.001 0.000 0.898 64 Q HN 0.423 nan 8.270 nan 0.000 0.424 65 A N -0.582 122.226 122.820 -0.020 0.000 1.908 65 A HA -0.148 4.163 4.320 -0.014 0.000 0.218 65 A C 2.304 179.866 177.584 -0.036 0.000 1.181 65 A CA 1.715 53.736 52.037 -0.027 0.000 0.627 65 A CB -0.919 18.062 19.000 -0.032 0.000 0.818 65 A HN 0.284 nan 8.150 nan 0.000 0.445 66 V N 0.110 119.997 119.914 -0.044 0.000 2.343 66 V HA -0.274 3.837 4.120 -0.014 0.000 0.247 66 V C 2.549 178.610 176.094 -0.055 0.000 1.051 66 V CA 2.430 64.691 62.300 -0.065 0.000 1.036 66 V CB -0.617 31.162 31.823 -0.073 0.000 0.654 66 V HN 0.706 nan 8.190 nan 0.000 0.451 67 K N 0.138 120.519 120.400 -0.031 0.000 2.057 67 K HA -0.208 4.104 4.320 -0.014 0.000 0.207 67 K C 2.012 178.604 176.600 -0.014 0.000 1.049 67 K CA 1.734 58.011 56.287 -0.016 0.000 0.931 67 K CB -0.157 32.340 32.500 -0.005 0.000 0.714 67 K HN 0.441 nan 8.250 nan 0.000 0.440 68 N N 0.490 119.181 118.700 -0.016 0.000 2.120 68 N HA -0.149 4.582 4.740 -0.014 0.000 0.188 68 N C 1.804 177.306 175.510 -0.015 0.000 1.024 68 N CA 1.265 54.307 53.050 -0.013 0.000 0.852 68 N CB -0.435 38.045 38.487 -0.013 0.000 1.003 68 N HN 0.011 nan 8.380 nan 0.000 0.424 69 V N 1.784 121.683 119.914 -0.026 0.000 2.237 69 V HA -0.241 3.870 4.120 -0.014 0.000 0.245 69 V C 1.724 177.808 176.094 -0.017 0.000 1.046 69 V CA 1.759 64.042 62.300 -0.028 0.000 1.007 69 V CB -0.747 31.045 31.823 -0.052 0.000 0.638 69 V HN 0.375 nan 8.190 nan 0.000 0.445 70 N N -0.526 118.160 118.700 -0.023 0.000 2.188 70 N HA -0.152 4.580 4.740 -0.014 0.000 0.184 70 N C 1.691 177.213 175.510 0.020 0.000 1.018 70 N CA 1.359 54.413 53.050 0.006 0.000 0.858 70 N CB -0.011 38.482 38.487 0.009 0.000 0.989 70 N HN 0.600 nan 8.380 nan 0.000 0.426 71 E N -0.620 119.586 120.200 0.010 0.000 2.447 71 E HA 0.088 4.430 4.350 -0.014 0.000 0.204 71 E C 1.010 177.616 176.600 0.010 0.000 0.977 71 E CA 0.125 56.533 56.400 0.013 0.000 0.950 71 E CB 0.879 30.586 29.700 0.011 0.000 0.975 71 E HN 0.113 nan 8.360 nan 0.000 0.496 72 V N 0.253 120.170 119.914 0.006 0.000 3.001 72 V HA 0.024 4.136 4.120 -0.014 0.000 0.228 72 V C 1.893 177.989 176.094 0.004 0.000 1.204 72 V CA 0.250 62.552 62.300 0.004 0.000 1.247 72 V CB 0.053 31.877 31.823 0.001 0.000 1.093 72 V HN 0.089 nan 8.190 nan 0.000 0.504 73 I N 1.232 121.803 120.570 0.001 0.000 2.233 73 I HA -0.025 4.137 4.170 -0.014 0.000 0.243 73 I C 2.633 178.754 176.117 0.007 0.000 1.093 73 I CA 1.700 63.001 61.300 0.001 0.000 1.380 73 I CB -0.899 37.098 38.000 -0.004 0.000 1.067 73 I HN 0.417 nan 8.210 nan 0.000 0.413 74 G N 2.086 110.892 108.800 0.011 0.000 2.514 74 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.217 74 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.217 74 G C -0.571 174.342 174.900 0.022 0.000 1.198 74 G CA 0.998 46.111 45.100 0.022 0.000 0.780 74 G HN 0.293 nan 8.290 nan 0.000 0.565 75 P HA -0.047 nan 4.420 nan 0.000 0.218 75 P C 2.079 179.386 177.300 0.013 0.000 1.148 75 P CA 1.901 65.011 63.100 0.017 0.000 0.822 75 P CB -0.159 31.551 31.700 0.015 0.000 0.784 76 A N -0.957 121.869 122.820 0.010 0.000 1.969 76 A HA -0.113 4.199 4.320 -0.014 0.000 0.218 76 A C 2.076 179.663 177.584 0.006 0.000 1.169 76 A CA 1.259 53.300 52.037 0.007 0.000 0.635 76 A CB -1.444 17.559 19.000 0.004 0.000 0.810 76 A HN 0.158 nan 8.150 nan 0.000 0.445 77 L N 0.087 121.315 121.223 0.009 0.000 2.375 77 L HA 0.084 4.416 4.340 -0.014 0.000 0.215 77 L C 0.045 176.921 176.870 0.009 0.000 1.108 77 L CA -0.347 54.498 54.840 0.008 0.000 0.830 77 L CB -0.276 41.789 42.059 0.011 0.000 0.959 77 L HN 0.202 nan 8.230 nan 0.000 0.457 78 I N 1.412 121.990 120.570 0.013 0.000 2.668 78 I HA 0.018 4.179 4.170 -0.014 0.000 0.285 78 I C 1.507 177.630 176.117 0.009 0.000 1.168 78 I CA 1.094 62.403 61.300 0.015 0.000 1.424 78 I CB -0.375 37.636 38.000 0.018 0.000 1.377 78 I HN 0.402 nan 8.210 nan 0.000 0.560 79 G N 5.742 114.546 108.800 0.007 0.000 2.176 79 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.253 79 G HA3 -0.220 3.731 3.960 -0.014 0.000 0.253 79 G C 0.531 175.427 174.900 -0.007 0.000 0.979 79 G CA -0.365 44.735 45.100 0.001 0.000 0.641 79 G HN 0.493 nan 8.290 nan 0.000 0.530 80 R N 0.707 121.203 120.500 -0.007 0.000 2.500 80 R HA 0.407 4.739 4.340 -0.014 0.000 0.277 80 R C -0.490 175.796 176.300 -0.023 0.000 1.026 80 R CA -0.860 55.233 56.100 -0.012 0.000 1.058 80 R CB 0.675 30.970 30.300 -0.007 0.000 1.078 80 R HN 0.246 nan 8.270 nan 0.000 0.509 81 D N 2.694 123.079 120.400 -0.026 0.000 2.344 81 D HA -0.049 4.583 4.640 -0.014 0.000 0.253 81 D C 1.174 177.454 176.300 -0.034 0.000 1.255 81 D CA 0.014 53.993 54.000 -0.036 0.000 0.894 81 D CB 0.760 41.541 40.800 -0.031 0.000 1.067 81 D HN 0.450 nan 8.370 nan 0.000 0.492 82 E N 4.276 124.444 120.200 -0.054 0.000 2.333 82 E HA -0.187 4.155 4.350 -0.014 0.000 0.198 82 E C 1.584 178.151 176.600 -0.055 0.000 1.007 82 E CA 0.607 56.968 56.400 -0.066 0.000 0.845 82 E CB -0.273 29.358 29.700 -0.115 0.000 0.766 82 E HN 0.587 nan 8.360 nan 0.000 0.507 83 L N 0.366 121.563 121.223 -0.043 0.000 2.275 83 L HA -0.054 4.278 4.340 -0.014 0.000 0.215 83 L C 1.051 177.969 176.870 0.080 0.000 1.119 83 L CA 0.721 55.578 54.840 0.028 0.000 0.790 83 L CB -0.167 41.903 42.059 0.018 0.000 0.919 83 L HN -0.120 nan 8.230 nan 0.000 0.443 84 K N 0.964 121.384 120.400 0.034 0.000 2.307 84 K HA 0.030 4.342 4.320 -0.014 0.000 0.240 84 K C 0.878 177.498 176.600 0.034 0.000 1.214 84 K CA 0.058 56.362 56.287 0.028 0.000 1.149 84 K CB 0.773 33.278 32.500 0.008 0.000 1.668 84 K HN 0.086 nan 8.250 nan 0.000 0.314 85 Q N 1.587 121.424 119.800 0.061 0.000 2.030 85 Q HA -0.245 4.086 4.340 -0.014 0.000 0.204 85 Q C 1.789 177.803 176.000 0.024 0.000 0.986 85 Q CA 2.197 58.035 55.803 0.059 0.000 0.843 85 Q CB 0.048 28.837 28.738 0.084 0.000 0.904 85 Q HN 0.539 nan 8.270 nan 0.000 0.420 86 E N 0.095 120.301 120.200 0.009 0.000 2.051 86 E HA -0.247 4.094 4.350 -0.014 0.000 0.192 86 E C 1.896 178.495 176.600 -0.002 0.000 0.991 86 E CA 1.645 58.043 56.400 -0.003 0.000 0.799 86 E CB -0.295 29.397 29.700 -0.013 0.000 0.748 86 E HN 0.540 nan 8.360 nan 0.000 0.449 87 E N -0.010 120.189 120.200 -0.000 0.000 2.049 87 E HA -0.229 4.113 4.350 -0.014 0.000 0.198 87 E C 2.117 178.716 176.600 -0.001 0.000 1.007 87 E CA 1.630 58.029 56.400 -0.002 0.000 0.809 87 E CB -0.181 29.518 29.700 -0.002 0.000 0.749 87 E HN 0.385 nan 8.360 nan 0.000 0.450 88 L N 0.685 121.910 121.223 0.003 0.000 2.109 88 L HA -0.144 4.187 4.340 -0.014 0.000 0.207 88 L C 2.293 179.163 176.870 0.001 0.000 1.086 88 L CA 0.854 55.695 54.840 0.002 0.000 0.760 88 L CB -0.359 41.702 42.059 0.004 0.000 0.910 88 L HN 0.133 nan 8.230 nan 0.000 0.437 89 D N -0.227 120.174 120.400 0.002 0.000 2.104 89 D HA -0.161 4.471 4.640 -0.014 0.000 0.194 89 D C 2.173 178.470 176.300 -0.005 0.000 0.994 89 D CA 1.755 55.754 54.000 -0.002 0.000 0.830 89 D CB -0.179 40.621 40.800 -0.001 0.000 0.959 89 D HN 0.210 nan 8.370 nan 0.000 0.452 90 T N 1.304 115.855 114.554 -0.005 0.000 2.746 90 T HA -0.152 4.190 4.350 -0.014 0.000 0.267 90 T C 1.927 176.624 174.700 -0.006 0.000 1.039 90 T CA 0.617 62.713 62.100 -0.007 0.000 1.142 90 T CB -0.369 68.494 68.868 -0.008 0.000 0.866 90 T HN 0.046 nan 8.240 nan 0.000 0.444 91 L N 1.008 122.229 121.223 -0.004 0.000 2.013 91 L HA -0.069 4.263 4.340 -0.014 0.000 0.212 91 L C 2.281 179.149 176.870 -0.004 0.000 1.073 91 L CA 1.880 56.718 54.840 -0.004 0.000 0.753 91 L CB -0.636 41.421 42.059 -0.002 0.000 0.890 91 L HN 0.270 nan 8.230 nan 0.000 0.432 92 M N -1.479 118.118 119.600 -0.004 0.000 2.175 92 M HA -0.195 4.277 4.480 -0.014 0.000 0.264 92 M C 2.205 178.502 176.300 -0.006 0.000 1.063 92 M CA 1.533 56.830 55.300 -0.005 0.000 1.119 92 M CB -0.425 32.171 32.600 -0.007 0.000 1.377 92 M HN 0.303 nan 8.290 nan 0.000 0.415 93 L N -0.421 120.798 121.223 -0.006 0.000 2.042 93 L HA -0.240 4.092 4.340 -0.014 0.000 0.210 93 L C 2.620 179.487 176.870 -0.004 0.000 1.076 93 L CA 1.521 56.358 54.840 -0.006 0.000 0.749 93 L CB -0.733 41.322 42.059 -0.007 0.000 0.893 93 L HN 0.320 nan 8.230 nan 0.000 0.432 94 R N -0.267 120.230 120.500 -0.004 0.000 2.115 94 R HA -0.056 4.276 4.340 -0.014 0.000 0.226 94 R C 2.345 178.643 176.300 -0.003 0.000 1.100 94 R CA 0.791 56.889 56.100 -0.004 0.000 0.980 94 R CB -0.203 30.095 30.300 -0.004 0.000 0.875 94 R HN 0.321 nan 8.270 nan 0.000 0.445 95 L N 0.832 122.053 121.223 -0.003 0.000 2.042 95 L HA -0.248 4.084 4.340 -0.014 0.000 0.210 95 L C 2.449 179.318 176.870 -0.002 0.000 1.076 95 L CA 1.514 56.352 54.840 -0.002 0.000 0.749 95 L CB -0.470 41.588 42.059 -0.002 0.000 0.893 95 L HN 0.326 nan 8.230 nan 0.000 0.432 96 D N -0.455 119.944 120.400 -0.002 0.000 2.084 96 D HA -0.162 4.470 4.640 -0.014 0.000 0.196 96 D C 1.571 177.871 176.300 -0.001 0.000 0.985 96 D CA 1.579 55.578 54.000 -0.002 0.000 0.826 96 D CB 0.230 41.028 40.800 -0.003 0.000 0.978 96 D HN 0.401 nan 8.370 nan 0.000 0.456 97 G N 0.460 109.260 108.800 -0.001 0.000 2.159 97 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.256 97 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.256 97 G C 0.505 175.406 174.900 0.001 0.000 0.977 97 G CA 1.150 46.250 45.100 -0.000 0.000 0.652 97 G HN 0.746 nan 8.290 nan 0.000 0.531 98 T N -3.132 111.424 114.554 0.002 0.000 2.908 98 T HA 0.721 5.063 4.350 -0.014 0.000 0.290 98 T C -1.232 173.472 174.700 0.007 0.000 1.034 98 T CA -1.014 61.089 62.100 0.005 0.000 1.010 98 T CB 2.834 71.706 68.868 0.007 0.000 1.068 98 T HN -0.118 nan 8.240 nan 0.000 0.481 99 P HA -0.003 nan 4.420 nan 0.000 0.220 99 P C 0.998 178.309 177.300 0.018 0.000 1.148 99 P CA 0.759 63.866 63.100 0.013 0.000 0.803 99 P CB 0.045 31.756 31.700 0.017 0.000 0.782 100 N N -0.863 117.849 118.700 0.021 0.000 2.214 100 N HA 0.025 4.757 4.740 -0.014 0.000 0.214 100 N C -0.067 175.452 175.510 0.015 0.000 1.132 100 N CA -0.066 52.998 53.050 0.025 0.000 0.856 100 N CB -0.310 38.196 38.487 0.031 0.000 1.020 100 N HN -0.040 nan 8.380 nan 0.000 0.509 101 K N -0.630 119.775 120.400 0.009 0.000 3.071 101 K HA -0.146 4.166 4.320 -0.014 0.000 0.265 101 K C 0.888 177.490 176.600 0.002 0.000 1.060 101 K CA 0.564 56.853 56.287 0.003 0.000 0.767 101 K CB -1.787 30.713 32.500 -0.001 0.000 1.241 101 K HN 0.478 nan 8.250 nan 0.000 0.486 102 G N 0.605 109.408 108.800 0.005 0.000 2.650 102 G HA2 -0.189 3.763 3.960 -0.014 0.000 0.214 102 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.214 102 G C 1.215 176.117 174.900 0.002 0.000 1.136 102 G CA 0.803 45.906 45.100 0.004 0.000 0.789 102 G HN 0.354 nan 8.290 nan 0.000 0.536 103 K N -0.208 120.193 120.400 0.001 0.000 2.063 103 K HA 0.237 4.549 4.320 -0.014 0.000 0.204 103 K C 2.143 178.742 176.600 -0.002 0.000 1.039 103 K CA 0.316 56.604 56.287 0.001 0.000 0.957 103 K CB -0.145 32.355 32.500 0.001 0.000 0.764 103 K HN 0.258 nan 8.250 nan 0.000 0.447 104 L N -0.091 121.130 121.223 -0.004 0.000 2.354 104 L HA 0.227 4.559 4.340 -0.014 0.000 0.212 104 L C 0.461 177.325 176.870 -0.010 0.000 1.091 104 L CA 0.255 55.091 54.840 -0.007 0.000 0.828 104 L CB 0.241 42.295 42.059 -0.007 0.000 0.973 104 L HN 0.513 nan 8.230 nan 0.000 0.461 105 G N -0.645 108.150 108.800 -0.009 0.000 3.055 105 G HA2 -0.050 3.902 3.960 -0.014 0.000 0.686 105 G HA3 -0.050 3.902 3.960 -0.014 0.000 0.686 105 G C 0.499 175.390 174.900 -0.014 0.000 1.087 105 G CA -0.352 44.741 45.100 -0.011 0.000 0.779 105 G HN 0.150 nan 8.290 nan 0.000 0.599 106 A N 1.832 124.644 122.820 -0.013 0.000 1.978 106 A HA -0.084 4.228 4.320 -0.014 0.000 0.220 106 A C 2.152 179.720 177.584 -0.026 0.000 1.170 106 A CA 2.182 54.209 52.037 -0.017 0.000 0.636 106 A CB -0.561 18.432 19.000 -0.011 0.000 0.810 106 A HN 1.657 nan 8.150 nan 0.000 0.448 107 N N -0.757 117.927 118.700 -0.027 0.000 2.494 107 N HA 0.208 4.940 4.740 -0.014 0.000 0.182 107 N C 1.463 176.951 175.510 -0.037 0.000 1.076 107 N CA 0.806 53.835 53.050 -0.035 0.000 0.908 107 N CB -0.047 38.419 38.487 -0.035 0.000 0.967 107 N HN 0.348 nan 8.380 nan 0.000 0.449 108 A N 1.276 124.077 122.820 -0.032 0.000 1.887 108 A HA 0.172 4.484 4.320 -0.014 0.000 0.212 108 A C 2.120 179.685 177.584 -0.032 0.000 1.198 108 A CA 0.273 52.290 52.037 -0.033 0.000 0.628 108 A CB -0.405 18.579 19.000 -0.026 0.000 0.847 108 A HN 0.234 nan 8.150 nan 0.000 0.449 109 I N -0.508 120.046 120.570 -0.028 0.000 2.179 109 I HA -0.218 3.944 4.170 -0.014 0.000 0.242 109 I C 2.441 178.535 176.117 -0.038 0.000 1.088 109 I CA 1.196 62.480 61.300 -0.027 0.000 1.357 109 I CB -0.245 37.742 38.000 -0.021 0.000 1.051 109 I HN 0.374 nan 8.210 nan 0.000 0.409 110 L N 1.225 122.419 121.223 -0.048 0.000 2.017 110 L HA -0.108 4.223 4.340 -0.014 0.000 0.208 110 L C 2.376 179.190 176.870 -0.093 0.000 1.073 110 L CA 2.295 57.091 54.840 -0.074 0.000 0.745 110 L CB -1.264 40.748 42.059 -0.079 0.000 0.894 110 L HN 0.209 nan 8.230 nan 0.000 0.432 111 G N -1.317 107.439 108.800 -0.074 0.000 2.442 111 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.219 111 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.219 111 G C 1.594 176.467 174.900 -0.044 0.000 1.141 111 G CA 1.084 46.145 45.100 -0.065 0.000 0.763 111 G HN 0.557 nan 8.290 nan 0.000 0.554 112 C N 0.038 119.318 119.300 -0.033 0.000 2.432 112 C HA -0.020 4.432 4.460 -0.014 0.000 0.277 112 C C 3.317 178.297 174.990 -0.017 0.000 1.249 112 C CA 1.257 60.266 59.018 -0.014 0.000 1.725 112 C CB -0.928 26.805 27.740 -0.012 0.000 2.028 112 C HN 0.478 nan 8.230 nan 0.000 0.477 113 S N 0.178 115.857 115.700 -0.036 0.000 2.359 113 S HA -0.195 4.267 4.470 -0.014 0.000 0.224 113 S C 1.861 176.440 174.600 -0.035 0.000 1.035 113 S CA 1.852 60.032 58.200 -0.032 0.000 1.018 113 S CB -0.295 62.875 63.200 -0.049 0.000 0.876 113 S HN 0.555 nan 8.310 nan 0.000 0.448 114 M N 0.863 120.393 119.600 -0.118 0.000 2.067 114 M HA -0.077 4.394 4.480 -0.014 0.000 0.260 114 M C 2.508 178.846 176.300 0.063 0.000 1.069 114 M CA 1.767 56.959 55.300 -0.181 0.000 1.117 114 M CB -0.582 31.770 32.600 -0.413 0.000 1.334 114 M HN 0.461 nan 8.290 nan 0.000 0.407 115 A N 0.335 123.181 122.820 0.044 0.000 1.933 115 A HA -0.115 4.197 4.320 -0.014 0.000 0.218 115 A C 2.097 179.709 177.584 0.046 0.000 1.175 115 A CA 1.389 53.485 52.037 0.097 0.000 0.628 115 A CB -0.961 18.098 19.000 0.097 0.000 0.814 115 A HN 0.458 nan 8.150 nan 0.000 0.444 116 I N 0.685 121.264 120.570 0.016 0.000 2.163 116 I HA -0.308 3.854 4.170 -0.014 0.000 0.243 116 I C 2.959 179.035 176.117 -0.067 0.000 1.085 116 I CA 1.804 63.087 61.300 -0.028 0.000 1.347 116 I CB -0.259 37.739 38.000 -0.003 0.000 1.044 116 I HN 0.538 nan 8.210 nan 0.000 0.408 117 S N 0.683 116.403 115.700 0.033 0.000 2.382 117 S HA -0.195 4.267 4.470 -0.014 0.000 0.228 117 S C 1.946 176.484 174.600 -0.104 0.000 1.027 117 S CA 0.984 59.237 58.200 0.088 0.000 0.991 117 S CB -0.350 63.028 63.200 0.296 0.000 0.823 117 S HN 0.394 nan 8.310 nan 0.000 0.469 118 K N 1.559 121.920 120.400 -0.066 0.000 2.057 118 K HA 0.175 4.487 4.320 -0.014 0.000 0.206 118 K C 2.580 178.758 176.600 -0.704 0.000 1.050 118 K CA 1.070 57.245 56.287 -0.188 0.000 0.935 118 K CB -0.533 32.019 32.500 0.085 0.000 0.715 118 K HN 0.482 nan 8.250 nan 0.000 0.439 119 A N 1.602 123.896 122.820 -0.876 0.000 1.902 119 A HA -0.135 4.176 4.320 -0.014 0.000 0.217 119 A C 2.381 179.481 177.584 -0.807 0.000 1.181 119 A CA 1.880 53.131 52.037 -1.310 0.000 0.623 119 A CB -0.752 17.872 19.000 -0.627 0.000 0.818 119 A HN 0.327 nan 8.150 nan 0.000 0.443 120 A N -0.040 122.406 122.820 -0.622 0.000 1.877 120 A HA 0.131 4.443 4.320 -0.014 0.000 0.216 120 A C 2.540 179.567 177.584 -0.929 0.000 1.186 120 A CA 2.245 53.864 52.037 -0.696 0.000 0.620 120 A CB -1.153 17.417 19.000 -0.716 0.000 0.822 120 A HN 1.129 nan 8.150 nan 0.000 0.443 121 A N -0.159 122.030 122.820 -1.052 0.000 1.908 121 A HA 0.078 4.390 4.320 -0.014 0.000 0.218 121 A C 2.504 179.858 177.584 -0.384 0.000 1.181 121 A CA 2.377 54.008 52.037 -0.677 0.000 0.627 121 A CB -1.034 17.745 19.000 -0.367 0.000 0.818 121 A HN 1.116 nan 8.150 nan 0.000 0.445 122 A N -0.277 122.302 122.820 -0.402 0.000 1.898 122 A HA 0.186 4.497 4.320 -0.014 0.000 0.216 122 A C 2.514 179.995 177.584 -0.173 0.000 1.181 122 A CA 2.028 53.936 52.037 -0.216 0.000 0.620 122 A CB -1.031 17.851 19.000 -0.196 0.000 0.819 122 A HN 1.107 nan 8.150 nan 0.000 0.442 123 A N -0.295 122.372 122.820 -0.256 0.000 1.940 123 A HA -0.184 4.128 4.320 -0.014 0.000 0.219 123 A C 2.083 179.590 177.584 -0.127 0.000 1.176 123 A CA 2.244 54.180 52.037 -0.169 0.000 0.631 123 A CB -0.381 18.503 19.000 -0.194 0.000 0.814 123 A HN 0.481 nan 8.150 nan 0.000 0.446 124 K N -1.408 118.893 120.400 -0.164 0.000 2.296 124 K HA 0.130 4.442 4.320 -0.014 0.000 0.200 124 K C 0.979 177.542 176.600 -0.062 0.000 1.048 124 K CA 0.992 57.227 56.287 -0.087 0.000 0.966 124 K CB -0.243 32.223 32.500 -0.057 0.000 0.754 124 K HN 0.829 nan 8.250 nan 0.000 0.466 125 G N 0.295 109.047 108.800 -0.080 0.000 2.149 125 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.235 125 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.235 125 G C -0.195 174.671 174.900 -0.056 0.000 1.018 125 G CA 0.283 45.352 45.100 -0.051 0.000 0.728 125 G HN 0.504 nan 8.290 nan 0.000 0.508 126 V N -3.359 116.506 119.914 -0.083 0.000 3.001 126 V HA 0.972 5.084 4.120 -0.014 0.000 0.314 126 V C -2.059 173.937 176.094 -0.164 0.000 1.099 126 V CA -2.514 59.721 62.300 -0.109 0.000 0.989 126 V CB 2.115 33.885 31.823 -0.087 0.000 1.040 126 V HN 0.106 nan 8.190 nan 0.000 0.434 127 P HA 0.133 nan 4.420 nan 0.000 0.269 127 P C 0.770 177.852 177.300 -0.363 0.000 1.215 127 P CA -0.265 62.633 63.100 -0.336 0.000 0.780 127 P CB 0.936 32.315 31.700 -0.536 0.000 0.898 128 L N 3.264 124.361 121.223 -0.211 0.000 2.021 128 L HA -0.257 4.075 4.340 -0.014 0.000 0.215 128 L C 2.559 179.356 176.870 -0.122 0.000 1.074 128 L CA 2.083 56.846 54.840 -0.128 0.000 0.760 128 L CB -1.960 40.029 42.059 -0.117 0.000 0.889 128 L HN 0.502 nan 8.230 nan 0.000 0.433 129 Y N -1.593 118.665 120.300 -0.070 0.000 2.256 129 Y HA -0.130 4.412 4.550 -0.014 0.000 0.288 129 Y C 2.410 178.287 175.900 -0.038 0.000 1.155 129 Y CA 1.135 59.189 58.100 -0.076 0.000 1.203 129 Y CB -0.996 37.414 38.460 -0.083 0.000 0.980 129 Y HN 0.035 nan 8.280 nan 0.000 0.530 130 R N -0.263 119.960 120.500 -0.461 0.000 2.073 130 R HA -0.151 4.181 4.340 -0.014 0.000 0.229 130 R C 2.164 178.416 176.300 -0.081 0.000 1.120 130 R CA 1.607 57.573 56.100 -0.223 0.000 0.967 130 R CB -1.168 28.939 30.300 -0.321 0.000 0.862 130 R HN 0.568 nan 8.270 nan 0.000 0.436 131 Y N 1.516 121.705 120.300 -0.185 0.000 2.145 131 Y HA -0.161 4.382 4.550 -0.013 0.000 0.286 131 Y C 2.209 178.062 175.900 -0.078 0.000 1.145 131 Y CA 1.459 59.486 58.100 -0.121 0.000 1.148 131 Y CB -0.225 38.157 38.460 -0.131 0.000 0.981 131 Y HN -0.076 nan 8.280 nan 0.000 0.507 132 L N -0.403 120.768 121.223 -0.087 0.000 2.093 132 L HA -0.203 4.129 4.340 -0.014 0.000 0.208 132 L C 2.791 179.586 176.870 -0.124 0.000 1.085 132 L CA 0.979 55.749 54.840 -0.117 0.000 0.755 132 L CB -0.930 41.111 42.059 -0.030 0.000 0.904 132 L HN 0.334 nan 8.230 nan 0.000 0.435 133 A N -0.501 122.274 122.820 -0.075 0.000 1.940 133 A HA -0.206 4.106 4.320 -0.014 0.000 0.219 133 A C 2.521 180.046 177.584 -0.099 0.000 1.176 133 A CA 2.137 54.141 52.037 -0.055 0.000 0.631 133 A CB -0.569 18.430 19.000 -0.000 0.000 0.814 133 A HN 0.379 nan 8.150 nan 0.000 0.446 134 S N -0.086 115.521 115.700 -0.154 0.000 2.356 134 S HA -0.101 4.361 4.470 -0.014 0.000 0.223 134 S C 1.822 176.296 174.600 -0.211 0.000 1.032 134 S CA 1.452 59.544 58.200 -0.180 0.000 1.005 134 S CB -0.483 62.585 63.200 -0.220 0.000 0.867 134 S HN 0.526 nan 8.310 nan 0.000 0.449 135 L N 0.870 121.909 121.223 -0.308 0.000 2.079 135 L HA -0.141 4.191 4.340 -0.014 0.000 0.210 135 L C 2.499 179.286 176.870 -0.138 0.000 1.081 135 L CA 1.310 56.002 54.840 -0.247 0.000 0.752 135 L CB -0.543 41.347 42.059 -0.280 0.000 0.896 135 L HN 0.338 nan 8.230 nan 0.000 0.433 136 A N -0.687 122.065 122.820 -0.114 0.000 2.218 136 A HA 0.280 4.591 4.320 -0.014 0.000 0.209 136 A C 1.696 179.241 177.584 -0.065 0.000 1.168 136 A CA 0.637 52.630 52.037 -0.073 0.000 0.804 136 A CB -0.321 18.647 19.000 -0.053 0.000 0.834 136 A HN 0.496 nan 8.150 nan 0.000 0.482 137 G N -0.060 108.697 108.800 -0.073 0.000 2.249 137 G HA2 -0.244 3.707 3.960 -0.014 0.000 0.273 137 G HA3 -0.244 3.707 3.960 -0.014 0.000 0.273 137 G C 0.278 175.150 174.900 -0.046 0.000 1.036 137 G CA 0.520 45.585 45.100 -0.058 0.000 0.824 137 G HN 0.589 nan 8.290 nan 0.000 0.504 138 T N -0.023 114.506 114.554 -0.043 0.000 2.834 138 T HA 0.306 4.647 4.350 -0.014 0.000 0.298 138 T C 1.655 176.340 174.700 -0.025 0.000 0.966 138 T CA 0.417 62.498 62.100 -0.031 0.000 1.141 138 T CB 1.387 70.241 68.868 -0.024 0.000 0.905 138 T HN 0.401 nan 8.240 nan 0.000 0.535 139 K N 1.655 122.040 120.400 -0.024 0.000 2.186 139 K HA 0.075 4.387 4.320 -0.014 0.000 0.202 139 K C 0.851 177.443 176.600 -0.014 0.000 1.052 139 K CA 0.703 56.978 56.287 -0.020 0.000 0.965 139 K CB 0.409 32.895 32.500 -0.023 0.000 0.746 139 K HN 0.588 nan 8.250 nan 0.000 0.457 140 E N 1.119 121.310 120.200 -0.016 0.000 2.265 140 E HA 0.208 4.550 4.350 -0.014 0.000 0.262 140 E C -1.119 175.474 176.600 -0.011 0.000 0.889 140 E CA -0.355 56.038 56.400 -0.012 0.000 0.789 140 E CB 0.979 30.667 29.700 -0.021 0.000 1.221 140 E HN -0.005 nan 8.360 nan 0.000 0.414 141 L N 4.407 125.632 121.223 0.002 0.000 2.461 141 L HA 0.352 4.684 4.340 -0.014 0.000 0.272 141 L C 0.518 177.373 176.870 -0.026 0.000 1.197 141 L CA 0.283 55.119 54.840 -0.006 0.000 0.836 141 L CB 0.226 42.295 42.059 0.017 0.000 1.105 141 L HN 0.577 nan 8.230 nan 0.000 0.477 142 R N 2.195 122.666 120.500 -0.048 0.000 2.707 142 R HA 0.533 4.865 4.340 -0.014 0.000 0.272 142 R C -1.662 174.598 176.300 -0.067 0.000 1.011 142 R CA -1.087 54.984 56.100 -0.047 0.000 0.893 142 R CB 1.157 31.423 30.300 -0.057 0.000 1.233 142 R HN 0.257 nan 8.270 nan 0.000 0.464 143 L N 2.963 124.179 121.223 -0.010 0.000 2.380 143 L HA 0.411 4.743 4.340 -0.014 0.000 0.273 143 L C -1.935 174.937 176.870 0.002 0.000 1.138 143 L CA -1.612 53.245 54.840 0.028 0.000 0.832 143 L CB 0.695 42.894 42.059 0.234 0.000 1.124 143 L HN 0.643 nan 8.230 nan 0.000 0.454 144 P HA 0.107 nan 4.420 nan 0.000 0.284 144 P C -0.444 176.849 177.300 -0.012 0.000 1.258 144 P CA -0.545 62.505 63.100 -0.083 0.000 0.824 144 P CB 1.827 33.493 31.700 -0.057 0.000 1.038 145 V N 3.913 123.700 119.914 -0.213 0.000 2.521 145 V HA 0.173 4.285 4.120 -0.014 0.000 0.286 145 V C -2.050 174.065 176.094 0.035 0.000 1.034 145 V CA -1.910 60.383 62.300 -0.012 0.000 1.045 145 V CB 0.262 32.096 31.823 0.019 0.000 0.974 145 V HN 0.523 nan 8.190 nan 0.000 0.480 146 P HA 0.251 nan 4.420 nan 0.000 0.280 146 P C -0.999 175.969 177.300 -0.553 0.000 1.244 146 P CA -0.333 62.559 63.100 -0.346 0.000 0.784 146 P CB 0.752 32.109 31.700 -0.572 0.000 0.913 147 C N 4.639 123.681 119.300 -0.430 0.000 2.264 147 C HA 0.446 4.898 4.460 -0.014 0.000 0.322 147 C C -0.008 174.844 174.990 -0.231 0.000 1.210 147 C CA -0.463 58.416 59.018 -0.232 0.000 1.539 147 C CB -1.643 26.054 27.740 -0.070 0.000 2.167 147 C HN 0.426 nan 8.230 nan 0.000 0.463 148 F N 2.864 122.852 119.950 0.062 0.000 2.390 148 F HA 0.264 4.783 4.527 -0.013 0.000 0.361 148 F C 0.788 176.626 175.800 0.063 0.000 1.124 148 F CA -0.361 57.664 58.000 0.042 0.000 1.149 148 F CB 0.337 39.367 39.000 0.049 0.000 1.160 148 F HN 0.522 nan 8.300 nan 0.000 0.501 149 N N 3.313 122.153 118.700 0.234 0.000 2.466 149 N HA 0.092 4.824 4.740 -0.014 0.000 0.263 149 N C 0.582 176.213 175.510 0.201 0.000 1.178 149 N CA -0.138 53.037 53.050 0.208 0.000 0.983 149 N CB 0.675 39.291 38.487 0.216 0.000 1.331 149 N HN 0.470 nan 8.380 nan 0.000 0.500 150 V N 1.122 121.166 119.914 0.217 0.000 3.565 150 V HA 0.423 4.534 4.120 -0.014 0.000 0.260 150 V C 0.677 176.890 176.094 0.198 0.000 1.231 150 V CA 0.451 62.884 62.300 0.222 0.000 1.100 150 V CB -0.289 31.698 31.823 0.273 0.000 0.807 150 V HN 0.367 nan 8.190 nan 0.000 0.454 151 I N 2.174 122.857 120.570 0.189 0.000 2.410 151 I HA 0.406 4.568 4.170 -0.014 0.000 0.286 151 I C -0.620 175.610 176.117 0.188 0.000 1.009 151 I CA -0.224 61.153 61.300 0.128 0.000 1.111 151 I CB 1.452 39.425 38.000 -0.045 0.000 1.262 151 I HN 0.225 nan 8.210 nan 0.000 0.443 152 N N 4.094 122.885 118.700 0.151 0.000 2.456 152 N HA 0.654 5.385 4.740 -0.014 0.000 0.288 152 N C -0.057 175.548 175.510 0.159 0.000 1.059 152 N CA -0.369 52.794 53.050 0.189 0.000 0.946 152 N CB 2.223 40.812 38.487 0.170 0.000 1.150 152 N HN 0.737 nan 8.380 nan 0.000 0.479 153 G N -0.039 108.880 108.800 0.198 0.000 3.058 153 G HA2 0.679 4.631 3.960 -0.014 0.000 0.282 153 G HA3 0.679 4.631 3.960 -0.014 0.000 0.282 153 G C 0.122 175.103 174.900 0.134 0.000 1.248 153 G CA -0.107 45.093 45.100 0.167 0.000 0.822 153 G HN 0.779 nan 8.290 nan 0.000 0.579 154 G N -0.029 108.877 108.800 0.176 0.000 2.594 154 G HA2 -0.316 3.636 3.960 -0.014 0.000 0.297 154 G HA3 -0.316 3.636 3.960 -0.014 0.000 0.297 154 G C 0.974 175.980 174.900 0.177 0.000 1.273 154 G CA 0.866 46.109 45.100 0.240 0.000 0.974 154 G HN 0.818 nan 8.290 nan 0.000 0.552 155 K N 0.406 120.913 120.400 0.178 0.000 2.555 155 K HA 0.055 4.367 4.320 -0.014 0.000 0.193 155 K C 1.696 178.452 176.600 0.260 0.000 1.032 155 K CA 0.985 57.395 56.287 0.205 0.000 1.004 155 K CB -0.123 32.506 32.500 0.214 0.000 0.804 155 K HN 0.674 nan 8.250 nan 0.000 0.496 156 H N -0.964 118.166 119.070 0.101 0.000 2.551 156 H HA 0.266 4.813 4.556 -0.014 0.000 0.271 156 H C 0.121 175.482 175.328 0.055 0.000 0.984 156 H CA -0.596 55.492 56.048 0.068 0.000 1.164 156 H CB 0.746 30.549 29.762 0.068 0.000 1.437 156 H HN 0.071 nan 8.280 nan 0.000 0.550 157 A N 0.452 123.368 122.820 0.159 0.000 2.572 157 A HA 0.545 4.856 4.320 -0.014 0.000 0.295 157 A C -0.048 177.559 177.584 0.038 0.000 1.072 157 A CA -0.414 51.678 52.037 0.091 0.000 0.691 157 A CB 1.116 20.169 19.000 0.088 0.000 1.291 157 A HN 0.220 nan 8.150 nan 0.000 0.404 158 G N 1.678 110.490 108.800 0.020 0.000 2.770 158 G HA2 0.482 4.434 3.960 -0.014 0.000 0.307 158 G HA3 0.482 4.434 3.960 -0.014 0.000 0.307 158 G C -0.408 174.474 174.900 -0.030 0.000 0.863 158 G CA 0.125 45.221 45.100 -0.007 0.000 1.595 158 G HN 1.263 nan 8.290 nan 0.000 0.496 159 N N -0.761 117.906 118.700 -0.054 0.000 3.355 159 N HA 0.369 5.101 4.740 -0.014 0.000 0.238 159 N C 0.518 175.963 175.510 -0.108 0.000 1.466 159 N CA -0.199 52.804 53.050 -0.078 0.000 0.882 159 N CB 0.764 39.201 38.487 -0.083 0.000 1.406 159 N HN 0.153 nan 8.380 nan 0.000 0.500 160 A N -0.636 122.115 122.820 -0.113 0.000 2.119 160 A HA 0.137 4.449 4.320 -0.014 0.000 0.217 160 A C 0.677 178.185 177.584 -0.128 0.000 1.153 160 A CA 0.372 52.328 52.037 -0.136 0.000 0.692 160 A CB -0.542 18.393 19.000 -0.109 0.000 0.799 160 A HN 0.580 nan 8.150 nan 0.000 0.458 161 L N 2.026 123.200 121.223 -0.081 0.000 2.698 161 L HA 0.098 4.430 4.340 -0.014 0.000 0.272 161 L C -1.143 175.771 176.870 0.073 0.000 1.154 161 L CA -1.280 53.554 54.840 -0.010 0.000 0.964 161 L CB 0.475 42.533 42.059 -0.002 0.000 1.272 161 L HN 0.076 nan 8.230 nan 0.000 0.483 162 P HA -0.136 nan 4.420 nan 0.000 0.218 162 P C 0.433 178.075 177.300 0.570 0.000 1.152 162 P CA 0.959 64.250 63.100 0.319 0.000 0.826 162 P CB 0.076 31.874 31.700 0.163 0.000 0.790 163 F N 0.071 120.195 119.950 0.290 0.000 2.375 163 F HA 0.185 4.704 4.527 -0.013 0.000 0.333 163 F C 2.309 178.235 175.800 0.209 0.000 1.104 163 F CA -0.831 57.303 58.000 0.223 0.000 1.149 163 F CB 1.245 40.369 39.000 0.206 0.000 1.190 163 F HN -0.106 nan 8.300 nan 0.000 0.533 164 Q N 1.379 121.314 119.800 0.226 0.000 2.089 164 Q HA -0.000 4.332 4.340 -0.014 0.000 0.195 164 Q C -0.557 175.513 176.000 0.117 0.000 0.963 164 Q CA 1.041 56.881 55.803 0.063 0.000 0.834 164 Q CB 0.444 29.099 28.738 -0.138 0.000 0.906 164 Q HN 0.647 nan 8.270 nan 0.000 0.452 165 E N -0.336 119.890 120.200 0.044 0.000 2.263 165 E HA 0.306 4.648 4.350 -0.014 0.000 0.268 165 E C -1.634 174.913 176.600 -0.089 0.000 0.884 165 E CA -0.357 56.095 56.400 0.086 0.000 0.766 165 E CB 1.623 31.362 29.700 0.066 0.000 1.196 165 E HN 0.063 nan 8.360 nan 0.000 0.416 166 F N 3.015 122.979 119.950 0.023 0.000 2.403 166 F HA 0.441 4.960 4.527 -0.013 0.000 0.355 166 F C 0.066 175.864 175.800 -0.003 0.000 1.119 166 F CA -0.614 57.363 58.000 -0.039 0.000 1.007 166 F CB 1.004 39.963 39.000 -0.068 0.000 1.194 166 F HN 0.187 nan 8.300 nan 0.000 0.443 167 M N 5.243 124.892 119.600 0.081 0.000 2.598 167 M HA 0.634 5.106 4.480 -0.014 0.000 0.317 167 M C -0.604 175.760 176.300 0.108 0.000 1.179 167 M CA -0.966 54.399 55.300 0.108 0.000 0.936 167 M CB 2.775 35.411 32.600 0.061 0.000 1.713 167 M HN 0.467 nan 8.290 nan 0.000 0.460 168 I N -0.380 120.317 120.570 0.211 0.000 2.530 168 I HA 0.970 5.132 4.170 -0.014 0.000 0.297 168 I C -1.018 175.356 176.117 0.429 0.000 1.011 168 I CA -0.804 60.675 61.300 0.299 0.000 1.107 168 I CB 1.986 40.136 38.000 0.251 0.000 1.285 168 I HN 0.721 nan 8.210 nan 0.000 0.436 169 A N 6.296 129.343 122.820 0.377 0.000 2.357 169 A HA 0.708 5.020 4.320 -0.014 0.000 0.295 169 A C -2.684 174.856 177.584 -0.073 0.000 1.121 169 A CA -1.503 50.634 52.037 0.167 0.000 0.742 169 A CB 1.113 20.121 19.000 0.013 0.000 1.181 169 A HN 0.617 nan 8.150 nan 0.000 0.454 170 P HA 0.085 nan 4.420 nan 0.000 0.235 170 P C 1.186 178.336 177.300 -0.250 0.000 1.765 170 P CA 0.109 62.662 63.100 -0.911 0.000 1.034 170 P CB -0.185 31.080 31.700 -0.725 0.000 1.984 171 V N -0.639 119.201 119.914 -0.124 0.000 2.720 171 V HA -0.125 3.987 4.120 -0.014 0.000 0.256 171 V C 1.473 177.648 176.094 0.135 0.000 1.082 171 V CA 1.395 63.758 62.300 0.105 0.000 1.101 171 V CB -1.088 30.827 31.823 0.153 0.000 0.693 171 V HN 0.073 nan 8.190 nan 0.000 0.479 172 K N 1.222 121.640 120.400 0.031 0.000 2.374 172 K HA 0.506 4.818 4.320 -0.014 0.000 0.196 172 K C 0.963 177.588 176.600 0.041 0.000 1.023 172 K CA 0.519 56.840 56.287 0.057 0.000 1.103 172 K CB -0.079 32.440 32.500 0.032 0.000 0.848 172 K HN 0.640 nan 8.250 nan 0.000 0.528 173 A N 1.318 124.147 122.820 0.014 0.000 2.507 173 A HA 0.134 4.445 4.320 -0.014 0.000 0.235 173 A C 1.163 178.735 177.584 -0.018 0.000 1.070 173 A CA 0.628 52.608 52.037 -0.095 0.000 0.768 173 A CB 0.120 18.962 19.000 -0.264 0.000 1.011 173 A HN 0.347 nan 8.150 nan 0.000 0.502 174 T N -2.100 112.353 114.554 -0.167 0.000 3.044 174 T HA 0.402 4.743 4.350 -0.014 0.000 0.260 174 T C 0.365 174.928 174.700 -0.227 0.000 1.019 174 T CA 0.506 62.575 62.100 -0.051 0.000 0.921 174 T CB -0.592 68.279 68.868 0.005 0.000 1.053 174 T HN 1.417 nan 8.240 nan 0.000 0.533 175 S N -0.523 114.792 115.700 -0.642 0.000 2.588 175 S HA 0.617 5.078 4.470 -0.014 0.000 0.275 175 S C 0.126 174.081 174.600 -1.075 0.000 1.130 175 S CA -0.918 56.905 58.200 -0.628 0.000 0.855 175 S CB 1.097 64.155 63.200 -0.237 0.000 1.116 175 S HN -0.027 nan 8.310 nan 0.000 0.472 176 F N 2.108 121.674 119.950 -0.640 0.000 2.134 176 F HA -0.015 4.504 4.527 -0.013 0.000 0.299 176 F C 2.470 178.154 175.800 -0.193 0.000 1.097 176 F CA 2.178 60.000 58.000 -0.297 0.000 1.264 176 F CB -0.577 38.450 39.000 0.044 0.000 1.001 176 F HN 0.646 nan 8.300 nan 0.000 0.479 177 S N -0.082 115.553 115.700 -0.108 0.000 2.365 177 S HA -0.299 4.162 4.470 -0.014 0.000 0.225 177 S C 2.035 176.503 174.600 -0.219 0.000 1.039 177 S CA 1.706 59.841 58.200 -0.109 0.000 1.033 177 S CB -0.520 62.660 63.200 -0.034 0.000 0.887 177 S HN 0.607 nan 8.310 nan 0.000 0.447 178 E N 0.876 120.916 120.200 -0.266 0.000 2.072 178 E HA -0.122 4.220 4.350 -0.014 0.000 0.191 178 E C 2.194 178.607 176.600 -0.311 0.000 0.985 178 E CA 0.914 57.163 56.400 -0.252 0.000 0.801 178 E CB -0.271 29.284 29.700 -0.242 0.000 0.750 178 E HN 0.452 nan 8.360 nan 0.000 0.452 179 A N 1.272 123.820 122.820 -0.454 0.000 1.892 179 A HA -0.214 4.097 4.320 -0.014 0.000 0.218 179 A C 2.159 179.608 177.584 -0.226 0.000 1.188 179 A CA 1.575 53.401 52.037 -0.352 0.000 0.631 179 A CB -0.789 18.009 19.000 -0.337 0.000 0.822 179 A HN 0.393 nan 8.150 nan 0.000 0.447 180 L N -0.250 120.730 121.223 -0.405 0.000 2.027 180 L HA -0.103 4.228 4.340 -0.014 0.000 0.206 180 L C 2.506 179.289 176.870 -0.145 0.000 1.074 180 L CA 2.446 57.151 54.840 -0.224 0.000 0.745 180 L CB -0.687 41.182 42.059 -0.318 0.000 0.898 180 L HN 0.508 nan 8.230 nan 0.000 0.433 181 R N -0.967 119.455 120.500 -0.130 0.000 2.083 181 R HA -0.199 4.133 4.340 -0.014 0.000 0.237 181 R C 2.243 178.524 176.300 -0.032 0.000 1.137 181 R CA 2.178 58.243 56.100 -0.058 0.000 0.951 181 R CB -0.306 29.973 30.300 -0.035 0.000 0.851 181 R HN 0.367 nan 8.270 nan 0.000 0.434 182 M N -0.378 119.170 119.600 -0.088 0.000 2.117 182 M HA -0.088 4.383 4.480 -0.014 0.000 0.262 182 M C 2.336 178.722 176.300 0.143 0.000 1.065 182 M CA 1.902 57.143 55.300 -0.099 0.000 1.114 182 M CB -0.449 31.949 32.600 -0.337 0.000 1.361 182 M HN 0.443 nan 8.290 nan 0.000 0.408 183 G N -0.723 108.109 108.800 0.053 0.000 2.446 183 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.217 183 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.217 183 G C 1.601 176.261 174.900 -0.401 0.000 1.168 183 G CA 1.286 46.228 45.100 -0.264 0.000 0.771 183 G HN 0.470 nan 8.290 nan 0.000 0.551 184 S N 0.316 115.810 115.700 -0.343 0.000 2.359 184 S HA -0.133 4.329 4.470 -0.014 0.000 0.224 184 S C 2.247 176.811 174.600 -0.061 0.000 1.035 184 S CA 1.962 60.015 58.200 -0.244 0.000 1.018 184 S CB -0.355 62.781 63.200 -0.107 0.000 0.876 184 S HN 0.580 nan 8.310 nan 0.000 0.448 185 E N -0.005 120.248 120.200 0.088 0.000 2.085 185 E HA -0.110 4.232 4.350 -0.014 0.000 0.194 185 E C 2.170 178.845 176.600 0.125 0.000 0.994 185 E CA 1.531 58.045 56.400 0.190 0.000 0.801 185 E CB -0.239 29.624 29.700 0.272 0.000 0.743 185 E HN 0.410 nan 8.360 nan 0.000 0.453 186 V N 0.707 120.661 119.914 0.067 0.000 2.295 186 V HA -0.280 3.832 4.120 -0.014 0.000 0.246 186 V C 2.051 178.131 176.094 -0.023 0.000 1.049 186 V CA 1.910 64.180 62.300 -0.049 0.000 1.024 186 V CB -0.639 31.010 31.823 -0.290 0.000 0.648 186 V HN 0.312 nan 8.190 nan 0.000 0.447 187 Y N 1.126 121.327 120.300 -0.165 0.000 2.114 187 Y HA -0.346 4.196 4.550 -0.014 0.000 0.282 187 Y C 2.558 178.461 175.900 0.005 0.000 1.165 187 Y CA 2.332 60.358 58.100 -0.123 0.000 1.148 187 Y CB -0.552 37.694 38.460 -0.355 0.000 0.972 187 Y HN 0.437 nan 8.280 nan 0.000 0.504 188 H N -1.649 117.498 119.070 0.128 0.000 2.353 188 H HA -0.129 4.419 4.556 -0.014 0.000 0.300 188 H C 2.424 177.721 175.328 -0.052 0.000 1.090 188 H CA 1.413 57.487 56.048 0.042 0.000 1.327 188 H CB -0.162 29.650 29.762 0.083 0.000 1.383 188 H HN 0.238 nan 8.280 nan 0.000 0.508 189 S N 0.650 116.381 115.700 0.051 0.000 2.382 189 S HA -0.139 4.323 4.470 -0.014 0.000 0.228 189 S C 2.088 176.626 174.600 -0.105 0.000 1.027 189 S CA 0.966 59.147 58.200 -0.031 0.000 0.991 189 S CB -0.274 62.902 63.200 -0.040 0.000 0.823 189 S HN 0.199 nan 8.310 nan 0.000 0.469 190 L N 2.327 123.475 121.223 -0.124 0.000 2.042 190 L HA -0.058 4.274 4.340 -0.014 0.000 0.210 190 L C 2.310 178.912 176.870 -0.448 0.000 1.076 190 L CA 1.756 56.477 54.840 -0.198 0.000 0.749 190 L CB -0.592 41.416 42.059 -0.086 0.000 0.893 190 L HN 0.162 nan 8.230 nan 0.000 0.432 191 R N -0.737 119.395 120.500 -0.613 0.000 2.096 191 R HA -0.170 4.162 4.340 -0.014 0.000 0.240 191 R C 2.168 178.192 176.300 -0.460 0.000 1.139 191 R CA 1.689 57.249 56.100 -0.900 0.000 0.952 191 R CB -0.872 29.136 30.300 -0.486 0.000 0.854 191 R HN 0.551 nan 8.270 nan 0.000 0.436 192 G N 0.589 109.236 108.800 -0.256 0.000 2.408 192 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.217 192 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.217 192 G C 1.464 176.267 174.900 -0.161 0.000 1.150 192 G CA 0.804 45.804 45.100 -0.167 0.000 0.776 192 G HN 0.291 nan 8.290 nan 0.000 0.542 193 I N 0.393 120.860 120.570 -0.171 0.000 2.179 193 I HA -0.116 4.045 4.170 -0.014 0.000 0.242 193 I C 2.644 178.686 176.117 -0.126 0.000 1.088 193 I CA 0.776 61.994 61.300 -0.137 0.000 1.357 193 I CB -0.141 37.787 38.000 -0.120 0.000 1.051 193 I HN 0.138 nan 8.210 nan 0.000 0.409 194 I N 0.601 121.073 120.570 -0.163 0.000 2.179 194 I HA -0.331 3.831 4.170 -0.014 0.000 0.242 194 I C 2.622 178.724 176.117 -0.024 0.000 1.088 194 I CA 1.453 62.724 61.300 -0.049 0.000 1.357 194 I CB -0.353 37.503 38.000 -0.239 0.000 1.051 194 I HN 0.174 nan 8.210 nan 0.000 0.409 195 K N 1.351 121.669 120.400 -0.138 0.000 2.074 195 K HA -0.277 4.034 4.320 -0.014 0.000 0.209 195 K C 2.232 178.787 176.600 -0.074 0.000 1.048 195 K CA 1.786 58.016 56.287 -0.095 0.000 0.926 195 K CB -0.077 32.352 32.500 -0.118 0.000 0.713 195 K HN 0.106 nan 8.250 nan 0.000 0.444 196 K N 0.661 121.003 120.400 -0.097 0.000 2.057 196 K HA -0.180 4.132 4.320 -0.014 0.000 0.206 196 K C 2.135 178.651 176.600 -0.140 0.000 1.050 196 K CA 1.560 57.785 56.287 -0.103 0.000 0.935 196 K CB 0.005 32.444 32.500 -0.103 0.000 0.715 196 K HN 0.049 nan 8.250 nan 0.000 0.439 197 K N -0.880 119.401 120.400 -0.200 0.000 2.076 197 K HA -0.100 4.212 4.320 -0.014 0.000 0.204 197 K C 1.269 177.569 176.600 -0.500 0.000 1.051 197 K CA 1.228 57.270 56.287 -0.409 0.000 0.949 197 K CB 0.114 32.250 32.500 -0.608 0.000 0.726 197 K HN 0.158 nan 8.250 nan 0.000 0.443 198 Y N -0.718 119.528 120.300 -0.090 0.000 2.498 198 Y HA 0.310 4.852 4.550 -0.014 0.000 0.259 198 Y C 0.773 176.632 175.900 -0.069 0.000 1.086 198 Y CA 0.238 58.291 58.100 -0.078 0.000 1.287 198 Y CB 1.405 39.813 38.460 -0.086 0.000 1.146 198 Y HN 0.243 nan 8.280 nan 0.000 0.523 199 G N 0.909 109.736 108.800 0.045 0.000 2.612 199 G HA2 -0.184 3.768 3.960 -0.014 0.000 0.686 199 G HA3 -0.184 3.768 3.960 -0.014 0.000 0.686 199 G C 0.333 175.235 174.900 0.004 0.000 1.274 199 G CA -0.201 44.906 45.100 0.010 0.000 0.849 199 G HN 0.262 nan 8.290 nan 0.000 0.595 200 Q N -0.779 119.016 119.800 -0.009 0.000 2.297 200 Q HA 0.005 4.337 4.340 -0.014 0.000 0.204 200 Q C 1.187 177.185 176.000 -0.003 0.000 0.962 200 Q CA 1.568 57.363 55.803 -0.014 0.000 0.879 200 Q CB 0.086 28.817 28.738 -0.013 0.000 0.947 200 Q HN 0.539 nan 8.270 nan 0.000 0.462 201 D N 1.460 121.862 120.400 0.004 0.000 2.350 201 D HA -0.043 4.589 4.640 -0.014 0.000 0.216 201 D C 1.303 177.605 176.300 0.005 0.000 0.968 201 D CA 1.113 55.118 54.000 0.008 0.000 0.894 201 D CB 0.208 41.013 40.800 0.007 0.000 0.909 201 D HN 0.486 nan 8.370 nan 0.000 0.520 202 A N 0.397 123.216 122.820 -0.001 0.000 2.251 202 A HA 0.059 4.371 4.320 -0.014 0.000 0.209 202 A C 1.862 179.426 177.584 -0.032 0.000 1.187 202 A CA 0.166 52.185 52.037 -0.029 0.000 0.823 202 A CB 0.074 19.067 19.000 -0.011 0.000 0.846 202 A HN 0.188 nan 8.150 nan 0.000 0.486 203 V N -2.661 117.249 119.914 -0.007 0.000 3.376 203 V HA 0.216 4.328 4.120 -0.014 0.000 0.313 203 V C -0.121 176.110 176.094 0.228 0.000 1.393 203 V CA -0.912 61.405 62.300 0.029 0.000 1.125 203 V CB -1.109 30.646 31.823 -0.114 0.000 1.037 203 V HN 0.313 nan 8.190 nan 0.000 0.440 204 N N 1.909 120.699 118.700 0.151 0.000 2.424 204 N HA 0.431 5.162 4.740 -0.014 0.000 0.257 204 N C -0.126 175.481 175.510 0.161 0.000 1.250 204 N CA 0.341 53.477 53.050 0.144 0.000 0.946 204 N CB 2.230 40.766 38.487 0.080 0.000 1.175 204 N HN 0.457 nan 8.380 nan 0.000 0.477 205 V N -2.623 117.355 119.914 0.106 0.000 2.769 205 V HA 0.837 4.949 4.120 -0.014 0.000 0.312 205 V C 0.787 176.912 176.094 0.050 0.000 1.058 205 V CA -0.808 61.529 62.300 0.062 0.000 0.952 205 V CB 1.087 32.916 31.823 0.011 0.000 1.019 205 V HN 0.640 nan 8.190 nan 0.000 0.445 206 G N 1.161 109.991 108.800 0.049 0.000 2.525 206 G HA2 0.308 4.259 3.960 -0.014 0.000 0.287 206 G HA3 0.308 4.259 3.960 -0.014 0.000 0.287 206 G C 0.187 175.107 174.900 0.035 0.000 1.350 206 G CA -0.002 45.135 45.100 0.060 0.000 1.039 206 G HN 0.766 nan 8.290 nan 0.000 0.513 207 D N -0.357 120.058 120.400 0.027 0.000 2.178 207 D HA -0.066 4.566 4.640 -0.014 0.000 0.201 207 D C 1.761 178.018 176.300 -0.071 0.000 0.980 207 D CA 1.082 55.054 54.000 -0.048 0.000 0.842 207 D CB 0.238 40.956 40.800 -0.136 0.000 0.948 207 D HN 0.602 nan 8.370 nan 0.000 0.472 208 E N -0.836 119.343 120.200 -0.034 0.000 2.465 208 E HA 0.303 4.645 4.350 -0.014 0.000 0.195 208 E C 0.960 177.576 176.600 0.027 0.000 1.028 208 E CA 0.113 56.520 56.400 0.011 0.000 0.899 208 E CB 0.853 30.597 29.700 0.074 0.000 1.032 208 E HN 0.213 nan 8.360 nan 0.000 0.468 209 G N 1.307 110.102 108.800 -0.009 0.000 2.176 209 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.253 209 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.253 209 G C 0.584 175.423 174.900 -0.101 0.000 0.979 209 G CA -0.194 44.865 45.100 -0.068 0.000 0.641 209 G HN 0.471 nan 8.290 nan 0.000 0.530 210 G N -0.346 108.439 108.800 -0.025 0.000 2.539 210 G HA2 0.554 4.506 3.960 -0.014 0.000 0.258 210 G HA3 0.554 4.506 3.960 -0.014 0.000 0.258 210 G C 0.088 174.929 174.900 -0.098 0.000 1.202 210 G CA -0.597 44.493 45.100 -0.018 0.000 0.851 210 G HN 0.267 nan 8.290 nan 0.000 0.556 211 F N 0.078 120.097 119.950 0.114 0.000 2.506 211 F HA 0.382 4.901 4.527 -0.014 0.000 0.351 211 F C 1.017 176.804 175.800 -0.021 0.000 1.136 211 F CA 0.125 58.127 58.000 0.003 0.000 1.298 211 F CB 1.192 40.135 39.000 -0.095 0.000 1.145 211 F HN 0.460 nan 8.300 nan 0.000 0.593 212 A N 4.174 127.085 122.820 0.151 0.000 3.064 212 A HA 0.450 4.761 4.320 -0.014 0.000 0.339 212 A C -2.517 175.039 177.584 -0.047 0.000 1.078 212 A CA -1.410 50.650 52.037 0.039 0.000 0.869 212 A CB -0.768 18.258 19.000 0.044 0.000 1.067 212 A HN 0.386 nan 8.150 nan 0.000 0.480 213 P HA 0.254 nan 4.420 nan 0.000 0.274 213 P C -2.828 174.271 177.300 -0.336 0.000 1.246 213 P CA -1.554 61.340 63.100 -0.343 0.000 0.795 213 P CB 0.355 31.663 31.700 -0.653 0.000 1.006 214 P HA 0.306 nan 4.420 nan 0.000 0.231 214 P C -0.412 176.748 177.300 -0.233 0.000 1.811 214 P CA 0.293 63.268 63.100 -0.209 0.000 1.051 214 P CB -0.372 31.265 31.700 -0.104 0.000 1.951 215 I N 2.023 122.442 120.570 -0.251 0.000 2.441 215 I HA 0.280 4.442 4.170 -0.014 0.000 0.295 215 I C 1.478 177.520 176.117 -0.124 0.000 0.994 215 I CA -0.631 60.550 61.300 -0.197 0.000 1.144 215 I CB 2.821 40.655 38.000 -0.276 0.000 1.314 215 I HN 0.049 nan 8.210 nan 0.000 0.445 216 K N 2.806 123.158 120.400 -0.080 0.000 2.240 216 K HA 0.027 4.338 4.320 -0.014 0.000 0.202 216 K C 0.384 176.952 176.600 -0.053 0.000 1.053 216 K CA 0.137 56.383 56.287 -0.068 0.000 0.973 216 K CB 0.259 32.724 32.500 -0.057 0.000 0.924 216 K HN 0.630 nan 8.250 nan 0.000 0.477 217 D N 1.844 122.225 120.400 -0.033 0.000 2.383 217 D HA -0.060 4.572 4.640 -0.014 0.000 0.252 217 D C 1.457 177.775 176.300 0.031 0.000 1.166 217 D CA -0.120 53.879 54.000 -0.003 0.000 0.879 217 D CB 0.762 41.573 40.800 0.019 0.000 1.164 217 D HN 0.302 nan 8.370 nan 0.000 0.462 218 I N 1.252 121.877 120.570 0.092 0.000 2.830 218 I HA -0.117 4.044 4.170 -0.014 0.000 0.263 218 I C 0.321 176.711 176.117 0.456 0.000 1.230 218 I CA 0.891 62.379 61.300 0.315 0.000 1.480 218 I CB -0.551 37.621 38.000 0.287 0.000 1.095 218 I HN 0.228 nan 8.210 nan 0.000 0.455 219 N N 1.560 120.456 118.700 0.327 0.000 2.446 219 N HA -0.115 4.616 4.740 -0.014 0.000 0.179 219 N C 1.795 177.366 175.510 0.102 0.000 1.054 219 N CA 0.616 53.858 53.050 0.319 0.000 0.905 219 N CB -0.026 38.667 38.487 0.343 0.000 0.973 219 N HN 0.522 nan 8.380 nan 0.000 0.448 220 E N 1.123 121.339 120.200 0.028 0.000 2.106 220 E HA -0.073 4.269 4.350 -0.014 0.000 0.192 220 E C -0.853 175.673 176.600 -0.123 0.000 0.984 220 E CA 0.824 57.209 56.400 -0.025 0.000 0.806 220 E CB -0.239 29.457 29.700 -0.006 0.000 0.750 220 E HN 0.273 nan 8.360 nan 0.000 0.458 221 P HA -0.119 nan 4.420 nan 0.000 0.222 221 P C 1.053 178.184 177.300 -0.281 0.000 1.147 221 P CA 0.924 63.782 63.100 -0.403 0.000 0.790 221 P CB 0.004 31.117 31.700 -0.979 0.000 0.780 222 L N -0.477 120.562 121.223 -0.306 0.000 2.017 222 L HA -0.091 4.241 4.340 -0.014 0.000 0.208 222 L C -0.327 176.317 176.870 -0.377 0.000 1.073 222 L CA 1.951 56.473 54.840 -0.529 0.000 0.745 222 L CB -2.380 39.013 42.059 -1.110 0.000 0.894 222 L HN 0.029 nan 8.230 nan 0.000 0.432 223 P HA -0.159 nan 4.420 nan 0.000 0.218 223 P C 1.793 179.082 177.300 -0.019 0.000 1.148 223 P CA 1.455 64.579 63.100 0.040 0.000 0.822 223 P CB 0.023 31.771 31.700 0.080 0.000 0.784 224 I N -1.410 119.125 120.570 -0.059 0.000 2.252 224 I HA -0.211 3.951 4.170 -0.014 0.000 0.245 224 I C 2.278 178.351 176.117 -0.074 0.000 1.102 224 I CA 1.236 62.502 61.300 -0.057 0.000 1.385 224 I CB -0.665 37.309 38.000 -0.044 0.000 1.064 224 I HN -0.103 nan 8.210 nan 0.000 0.414 225 L N -0.246 120.917 121.223 -0.099 0.000 2.042 225 L HA -0.246 4.086 4.340 -0.014 0.000 0.210 225 L C 2.735 179.552 176.870 -0.087 0.000 1.076 225 L CA 1.164 55.946 54.840 -0.096 0.000 0.749 225 L CB -0.551 41.445 42.059 -0.104 0.000 0.893 225 L HN 0.298 nan 8.230 nan 0.000 0.432 226 M N -0.540 119.029 119.600 -0.050 0.000 2.117 226 M HA -0.210 4.261 4.480 -0.014 0.000 0.262 226 M C 2.143 178.431 176.300 -0.019 0.000 1.065 226 M CA 1.531 56.832 55.300 0.001 0.000 1.114 226 M CB -1.144 31.512 32.600 0.092 0.000 1.361 226 M HN 0.298 nan 8.290 nan 0.000 0.408 227 E N 0.260 120.445 120.200 -0.026 0.000 2.058 227 E HA -0.169 4.173 4.350 -0.014 0.000 0.194 227 E C 2.013 178.576 176.600 -0.061 0.000 0.997 227 E CA 1.486 57.864 56.400 -0.037 0.000 0.801 227 E CB 0.074 29.750 29.700 -0.040 0.000 0.746 227 E HN 0.431 nan 8.360 nan 0.000 0.450 228 A N 1.047 123.818 122.820 -0.082 0.000 1.883 228 A HA -0.193 4.118 4.320 -0.014 0.000 0.217 228 A C 2.177 179.685 177.584 -0.127 0.000 1.186 228 A CA 1.551 53.527 52.037 -0.103 0.000 0.624 228 A CB -0.730 18.203 19.000 -0.111 0.000 0.822 228 A HN 0.341 nan 8.150 nan 0.000 0.444 229 I N -0.581 119.889 120.570 -0.167 0.000 2.151 229 I HA -0.299 3.862 4.170 -0.014 0.000 0.243 229 I C 2.570 178.648 176.117 -0.064 0.000 1.080 229 I CA 1.976 63.159 61.300 -0.196 0.000 1.339 229 I CB -0.303 37.581 38.000 -0.194 0.000 1.039 229 I HN 0.505 nan 8.210 nan 0.000 0.409 230 E N 1.287 121.461 120.200 -0.044 0.000 2.031 230 E HA -0.292 4.049 4.350 -0.014 0.000 0.193 230 E C 2.071 178.637 176.600 -0.057 0.000 0.994 230 E CA 1.763 58.147 56.400 -0.028 0.000 0.800 230 E CB -0.193 29.496 29.700 -0.018 0.000 0.752 230 E HN 0.429 nan 8.360 nan 0.000 0.447 231 E N -0.649 119.512 120.200 -0.066 0.000 2.110 231 E HA -0.172 4.170 4.350 -0.014 0.000 0.193 231 E C 1.682 178.225 176.600 -0.095 0.000 0.988 231 E CA 0.975 57.333 56.400 -0.071 0.000 0.804 231 E CB -0.248 29.412 29.700 -0.065 0.000 0.745 231 E HN 0.367 nan 8.360 nan 0.000 0.458 232 A N -0.097 122.653 122.820 -0.117 0.000 2.209 232 A HA 0.137 4.449 4.320 -0.014 0.000 0.212 232 A C 1.689 179.020 177.584 -0.422 0.000 1.158 232 A CA 1.066 52.998 52.037 -0.175 0.000 0.742 232 A CB -0.453 18.512 19.000 -0.058 0.000 0.790 232 A HN 0.477 nan 8.150 nan 0.000 0.472 233 G N -1.689 106.919 108.800 -0.319 0.000 2.132 233 G HA2 -0.210 3.742 3.960 -0.014 0.000 0.234 233 G HA3 -0.210 3.742 3.960 -0.014 0.000 0.234 233 G C 0.211 174.936 174.900 -0.291 0.000 0.989 233 G CA 0.365 45.280 45.100 -0.308 0.000 0.676 233 G HN 0.666 nan 8.290 nan 0.000 0.522 234 H N -0.370 118.749 119.070 0.082 0.000 2.469 234 H HA 0.228 4.775 4.556 -0.014 0.000 0.286 234 H C 1.333 176.765 175.328 0.174 0.000 1.106 234 H CA -0.141 56.008 56.048 0.169 0.000 1.055 234 H CB 0.270 30.233 29.762 0.335 0.000 1.618 234 H HN 0.573 nan 8.280 nan 0.000 0.559 235 R N 0.665 121.263 120.500 0.163 0.000 2.494 235 R HA 0.067 4.398 4.340 -0.014 0.000 0.291 235 R C 1.018 177.409 176.300 0.151 0.000 0.953 235 R CA 1.438 57.615 56.100 0.129 0.000 1.098 235 R CB -0.031 30.310 30.300 0.068 0.000 0.911 235 R HN 0.620 nan 8.270 nan 0.000 0.407 236 G N 3.648 112.539 108.800 0.152 0.000 2.199 236 G HA2 -0.260 3.691 3.960 -0.014 0.000 0.254 236 G HA3 -0.260 3.691 3.960 -0.014 0.000 0.254 236 G C 0.689 175.672 174.900 0.139 0.000 0.982 236 G CA 0.345 45.519 45.100 0.124 0.000 0.632 236 G HN 0.611 nan 8.290 nan 0.000 0.529 237 K N -0.623 119.901 120.400 0.206 0.000 2.379 237 K HA 0.367 4.678 4.320 -0.014 0.000 0.194 237 K C 0.247 176.858 176.600 0.018 0.000 1.031 237 K CA 0.176 56.535 56.287 0.120 0.000 1.037 237 K CB 0.361 32.933 32.500 0.120 0.000 0.824 237 K HN 0.406 nan 8.250 nan 0.000 0.516 238 F N 0.290 120.273 119.950 0.056 0.000 2.522 238 F HA 0.475 4.994 4.527 -0.014 0.000 0.324 238 F C 0.315 176.112 175.800 -0.005 0.000 1.077 238 F CA -1.069 56.955 58.000 0.040 0.000 0.944 238 F CB 1.623 40.656 39.000 0.055 0.000 1.175 238 F HN -0.195 nan 8.300 nan 0.000 0.468 239 A N 2.792 125.680 122.820 0.112 0.000 2.346 239 A HA 0.884 5.196 4.320 -0.014 0.000 0.313 239 A C -1.049 176.526 177.584 -0.015 0.000 1.140 239 A CA -0.715 51.301 52.037 -0.036 0.000 0.826 239 A CB 1.029 19.857 19.000 -0.287 0.000 1.332 239 A HN 0.676 nan 8.150 nan 0.000 0.457 240 I N -0.055 120.457 120.570 -0.095 0.000 2.441 240 I HA 0.387 4.548 4.170 -0.014 0.000 0.295 240 I C -0.837 175.173 176.117 -0.179 0.000 0.994 240 I CA -0.396 60.845 61.300 -0.098 0.000 1.144 240 I CB 1.741 39.675 38.000 -0.110 0.000 1.314 240 I HN 0.528 nan 8.210 nan 0.000 0.445 241 C N 6.485 125.696 119.300 -0.149 0.000 2.456 241 C HA 0.681 5.132 4.460 -0.014 0.000 0.325 241 C C -0.111 174.772 174.990 -0.178 0.000 1.217 241 C CA -0.781 58.140 59.018 -0.163 0.000 1.687 241 C CB 1.380 29.049 27.740 -0.119 0.000 2.270 241 C HN 0.591 nan 8.230 nan 0.000 0.499 242 M N 2.564 122.039 119.600 -0.208 0.000 2.456 242 M HA 0.387 4.859 4.480 -0.014 0.000 0.324 242 M C -1.007 175.151 176.300 -0.237 0.000 1.124 242 M CA -0.143 54.980 55.300 -0.295 0.000 0.959 242 M CB 1.646 34.068 32.600 -0.296 0.000 1.692 242 M HN 0.720 nan 8.290 nan 0.000 0.444 243 D N 1.251 121.500 120.400 -0.251 0.000 2.469 243 D HA 0.337 4.969 4.640 -0.014 0.000 0.251 243 D C 0.269 176.391 176.300 -0.298 0.000 1.173 243 D CA -0.399 53.471 54.000 -0.217 0.000 0.882 243 D CB 1.131 41.870 40.800 -0.102 0.000 1.129 243 D HN 0.594 nan 8.370 nan 0.000 0.549 244 C N 3.090 122.113 119.300 -0.462 0.000 2.446 244 C HA 0.317 4.769 4.460 -0.014 0.000 0.279 244 C C 1.645 176.307 174.990 -0.546 0.000 1.366 244 C CA 0.454 58.963 59.018 -0.850 0.000 1.763 244 C CB -1.340 25.591 27.740 -1.348 0.000 1.929 244 C HN 0.903 nan 8.230 nan 0.000 0.509 245 A N 0.415 123.047 122.820 -0.314 0.000 2.511 245 A HA -0.110 4.202 4.320 -0.014 0.000 0.297 245 A C 1.388 178.901 177.584 -0.119 0.000 1.476 245 A CA 0.956 52.900 52.037 -0.154 0.000 0.757 245 A CB -1.470 17.475 19.000 -0.092 0.000 1.072 245 A HN 1.060 nan 8.150 nan 0.000 0.413 246 A N -0.355 122.356 122.820 -0.181 0.000 2.121 246 A HA 0.142 4.453 4.320 -0.014 0.000 0.218 246 A C 2.306 180.018 177.584 0.213 0.000 1.154 246 A CA 1.918 53.935 52.037 -0.033 0.000 0.679 246 A CB -0.540 18.341 19.000 -0.199 0.000 0.795 246 A HN 1.262 nan 8.150 nan 0.000 0.458 247 S N 0.280 116.054 115.700 0.123 0.000 2.383 247 S HA -0.142 4.320 4.470 -0.014 0.000 0.229 247 S C 1.697 176.352 174.600 0.091 0.000 1.030 247 S CA 1.307 59.589 58.200 0.136 0.000 1.002 247 S CB -0.253 62.995 63.200 0.080 0.000 0.829 247 S HN 0.623 nan 8.310 nan 0.000 0.467 248 E N 0.952 121.144 120.200 -0.014 0.000 2.265 248 E HA -0.102 4.240 4.350 -0.014 0.000 0.196 248 E C 2.130 178.455 176.600 -0.458 0.000 0.996 248 E CA 1.452 57.735 56.400 -0.195 0.000 0.832 248 E CB -0.558 29.020 29.700 -0.204 0.000 0.756 248 E HN 0.788 nan 8.360 nan 0.000 0.491 249 T N -3.025 111.416 114.554 -0.190 0.000 3.040 249 T HA 0.002 4.344 4.350 -0.014 0.000 0.250 249 T C 0.530 175.317 174.700 0.144 0.000 1.058 249 T CA -0.458 61.566 62.100 -0.127 0.000 0.988 249 T CB -0.264 68.734 68.868 0.216 0.000 0.993 249 T HN -0.041 nan 8.240 nan 0.000 0.519 250 Y N 2.585 122.888 120.300 0.005 0.000 2.335 250 Y HA 0.471 5.013 4.550 -0.013 0.000 0.331 250 Y C -0.403 175.475 175.900 -0.037 0.000 1.094 250 Y CA -1.694 56.323 58.100 -0.139 0.000 1.253 250 Y CB 0.806 39.139 38.460 -0.212 0.000 1.203 250 Y HN 0.168 nan 8.280 nan 0.000 0.508 251 D N 4.050 124.126 120.400 -0.541 0.000 2.349 251 D HA 0.143 4.775 4.640 -0.014 0.000 0.232 251 D C 0.707 176.459 176.300 -0.914 0.000 1.071 251 D CA -0.287 53.431 54.000 -0.471 0.000 0.832 251 D CB 1.150 41.826 40.800 -0.207 0.000 1.086 251 D HN 0.742 nan 8.370 nan 0.000 0.504 252 E N 2.801 122.655 120.200 -0.577 0.000 2.077 252 E HA -0.187 4.155 4.350 -0.014 0.000 0.193 252 E C 1.201 177.638 176.600 -0.272 0.000 0.989 252 E CA 1.300 57.476 56.400 -0.373 0.000 0.800 252 E CB 0.289 29.956 29.700 -0.055 0.000 0.746 252 E HN 0.394 nan 8.360 nan 0.000 0.452 253 K N -0.043 120.215 120.400 -0.236 0.000 2.148 253 K HA -0.092 4.220 4.320 -0.014 0.000 0.204 253 K C 2.061 178.515 176.600 -0.244 0.000 1.050 253 K CA 1.066 57.241 56.287 -0.186 0.000 0.942 253 K CB 0.057 32.469 32.500 -0.147 0.000 0.724 253 K HN -0.065 nan 8.250 nan 0.000 0.446 254 K N 0.505 120.681 120.400 -0.373 0.000 2.262 254 K HA -0.004 4.308 4.320 -0.014 0.000 0.200 254 K C 0.046 176.436 176.600 -0.350 0.000 1.049 254 K CA 0.440 56.461 56.287 -0.443 0.000 0.979 254 K CB 0.396 32.430 32.500 -0.776 0.000 0.773 254 K HN 0.021 nan 8.250 nan 0.000 0.474 255 Q N 0.278 119.845 119.800 -0.389 0.000 2.475 255 Q HA -0.237 4.094 4.340 -0.014 0.000 0.280 255 Q C -0.990 174.937 176.000 -0.123 0.000 1.234 255 Q CA 0.730 56.398 55.803 -0.226 0.000 0.873 255 Q CB -1.078 27.650 28.738 -0.017 0.000 1.256 255 Q HN 0.403 nan 8.270 nan 0.000 0.475 256 Q N -0.992 118.627 119.800 -0.301 0.000 2.528 256 Q HA 0.587 4.919 4.340 -0.014 0.000 0.289 256 Q C -1.276 174.761 176.000 0.061 0.000 1.091 256 Q CA -0.788 55.028 55.803 0.021 0.000 0.797 256 Q CB 1.591 30.389 28.738 0.100 0.000 1.466 256 Q HN 0.187 nan 8.270 nan 0.000 0.436 257 Y N 0.592 121.169 120.300 0.460 0.000 2.352 257 Y HA 0.274 4.816 4.550 -0.014 0.000 0.339 257 Y C 0.080 176.157 175.900 0.295 0.000 0.992 257 Y CA -0.880 57.467 58.100 0.411 0.000 1.100 257 Y CB 1.163 39.831 38.460 0.347 0.000 1.192 257 Y HN 0.446 nan 8.280 nan 0.000 0.458 258 N N 3.925 122.737 118.700 0.188 0.000 2.500 258 N HA 0.168 4.900 4.740 -0.014 0.000 0.236 258 N C -0.019 175.476 175.510 -0.026 0.000 1.022 258 N CA -0.007 52.864 53.050 -0.299 0.000 0.935 258 N CB 0.551 38.587 38.487 -0.751 0.000 1.147 258 N HN 0.800 nan 8.380 nan 0.000 0.512 259 L N 1.880 123.064 121.223 -0.064 0.000 2.610 259 L HA 0.055 4.387 4.340 -0.014 0.000 0.232 259 L C 0.728 177.568 176.870 -0.050 0.000 1.149 259 L CA 0.617 55.424 54.840 -0.055 0.000 0.872 259 L CB -0.418 41.557 42.059 -0.140 0.000 0.992 259 L HN 0.593 nan 8.230 nan 0.000 0.447 260 T N -4.696 109.810 114.554 -0.080 0.000 3.533 260 T HA 0.102 4.444 4.350 -0.014 0.000 0.275 260 T C 0.826 175.462 174.700 -0.108 0.000 1.000 260 T CA -0.570 61.463 62.100 -0.113 0.000 1.015 260 T CB -0.668 68.116 68.868 -0.140 0.000 1.153 260 T HN 0.228 nan 8.240 nan 0.000 0.504 261 F N 1.316 121.185 119.950 -0.134 0.000 2.408 261 F HA 0.326 4.845 4.527 -0.013 0.000 0.300 261 F C 1.295 177.066 175.800 -0.049 0.000 1.090 261 F CA 0.194 58.134 58.000 -0.100 0.000 1.427 261 F CB -0.362 38.610 39.000 -0.046 0.000 1.070 261 F HN 0.095 nan 8.300 nan 0.000 0.549 262 K N 0.587 120.602 120.400 -0.642 0.000 2.437 262 K HA 0.272 4.584 4.320 -0.014 0.000 0.205 262 K C -0.331 176.125 176.600 -0.240 0.000 1.026 262 K CA -0.132 55.862 56.287 -0.488 0.000 1.153 262 K CB 0.468 32.603 32.500 -0.609 0.000 0.863 262 K HN 0.139 nan 8.250 nan 0.000 0.502 263 S N 0.301 115.895 115.700 -0.177 0.000 2.634 263 S HA 0.306 4.767 4.470 -0.014 0.000 0.296 263 S C -2.036 172.518 174.600 -0.077 0.000 1.104 263 S CA -1.313 56.818 58.200 -0.115 0.000 0.920 263 S CB 1.712 64.845 63.200 -0.112 0.000 1.111 263 S HN -0.175 nan 8.310 nan 0.000 0.493 264 P HA -0.121 nan 4.420 nan 0.000 0.211 264 P C 0.158 177.440 177.300 -0.031 0.000 1.181 264 P CA 1.335 64.416 63.100 -0.032 0.000 0.929 264 P CB 0.033 31.718 31.700 -0.025 0.000 0.789 265 E N -0.703 119.471 120.200 -0.042 0.000 2.392 265 E HA 0.155 4.496 4.350 -0.014 0.000 0.256 265 E C -2.093 174.441 176.600 -0.111 0.000 1.145 265 E CA -1.613 54.756 56.400 -0.052 0.000 0.929 265 E CB -1.030 28.645 29.700 -0.043 0.000 0.998 265 E HN 0.004 nan 8.360 nan 0.000 0.442 266 P HA -0.145 nan 4.420 nan 0.000 0.088 266 P C -1.260 175.831 177.300 -0.349 0.000 0.941 266 P CA 0.981 63.866 63.100 -0.357 0.000 0.994 266 P CB -0.421 31.228 31.700 -0.085 0.000 1.693 267 T N 3.172 117.422 114.554 -0.507 0.000 3.141 267 T HA 0.276 4.617 4.350 -0.014 0.000 0.377 267 T C -0.379 174.151 174.700 -0.284 0.000 1.258 267 T CA -0.380 61.551 62.100 -0.283 0.000 1.263 267 T CB 0.065 68.838 68.868 -0.159 0.000 1.066 267 T HN 0.162 nan 8.240 nan 0.000 0.546 268 W N 3.412 124.739 121.300 0.045 0.000 2.335 268 W HA 0.533 5.185 4.660 -0.014 0.000 0.306 268 W C 0.393 176.951 176.519 0.065 0.000 1.216 268 W CA -0.822 56.557 57.345 0.057 0.000 1.237 268 W CB 0.768 30.248 29.460 0.033 0.000 1.243 268 W HN 0.425 nan 8.180 nan 0.000 0.493 269 V N 0.584 120.711 119.914 0.355 0.000 2.914 269 V HA 0.749 4.860 4.120 -0.014 0.000 0.314 269 V C 0.146 176.441 176.094 0.335 0.000 1.084 269 V CA -1.015 61.436 62.300 0.251 0.000 0.963 269 V CB 1.159 33.059 31.823 0.129 0.000 1.025 269 V HN 0.526 nan 8.190 nan 0.000 0.432 270 T N 0.429 115.127 114.554 0.239 0.000 2.847 270 T HA 0.653 4.995 4.350 -0.014 0.000 0.279 270 T C 1.356 176.233 174.700 0.295 0.000 0.984 270 T CA 0.090 62.353 62.100 0.271 0.000 0.988 270 T CB 1.422 70.386 68.868 0.159 0.000 1.040 270 T HN 1.588 nan 8.240 nan 0.000 0.528 271 A N 0.297 123.344 122.820 0.379 0.000 1.933 271 A HA -0.065 4.247 4.320 -0.014 0.000 0.218 271 A C 2.239 179.947 177.584 0.206 0.000 1.175 271 A CA 1.857 54.113 52.037 0.365 0.000 0.628 271 A CB -1.115 18.081 19.000 0.326 0.000 0.814 271 A HN 0.925 nan 8.150 nan 0.000 0.444 272 E N 0.209 120.479 120.200 0.117 0.000 2.106 272 E HA -0.173 4.168 4.350 -0.014 0.000 0.192 272 E C 2.084 178.681 176.600 -0.005 0.000 0.984 272 E CA 1.594 58.024 56.400 0.050 0.000 0.806 272 E CB -0.367 29.356 29.700 0.038 0.000 0.750 272 E HN 0.722 nan 8.360 nan 0.000 0.458 273 Q N -0.469 119.326 119.800 -0.008 0.000 2.167 273 Q HA -0.056 4.276 4.340 -0.014 0.000 0.202 273 Q C 2.271 178.140 176.000 -0.219 0.000 0.970 273 Q CA 1.076 56.834 55.803 -0.075 0.000 0.855 273 Q CB -0.010 28.712 28.738 -0.027 0.000 0.911 273 Q HN 0.342 nan 8.270 nan 0.000 0.438 274 L N 0.061 121.120 121.223 -0.274 0.000 2.072 274 L HA -0.152 4.180 4.340 -0.014 0.000 0.205 274 L C 2.650 178.995 176.870 -0.875 0.000 1.079 274 L CA 0.951 55.377 54.840 -0.691 0.000 0.752 274 L CB -0.440 41.217 42.059 -0.669 0.000 0.906 274 L HN 0.195 nan 8.230 nan 0.000 0.436 275 R N 0.288 120.619 120.500 -0.281 0.000 2.091 275 R HA -0.192 4.140 4.340 -0.014 0.000 0.238 275 R C 2.059 178.275 176.300 -0.141 0.000 1.136 275 R CA 1.546 57.613 56.100 -0.055 0.000 0.959 275 R CB 0.014 30.374 30.300 0.100 0.000 0.856 275 R HN 0.275 nan 8.270 nan 0.000 0.437 276 E N -0.360 119.736 120.200 -0.173 0.000 2.216 276 E HA -0.059 4.283 4.350 -0.014 0.000 0.192 276 E C 1.883 178.355 176.600 -0.212 0.000 0.988 276 E CA 1.043 57.361 56.400 -0.137 0.000 0.834 276 E CB -0.162 29.484 29.700 -0.091 0.000 0.772 276 E HN 0.348 nan 8.360 nan 0.000 0.479 277 T N 0.950 115.259 114.554 -0.407 0.000 2.708 277 T HA -0.156 4.186 4.350 -0.014 0.000 0.266 277 T C 1.524 175.813 174.700 -0.685 0.000 1.037 277 T CA 1.214 62.961 62.100 -0.589 0.000 1.146 277 T CB -0.308 68.063 68.868 -0.829 0.000 0.865 277 T HN 0.165 nan 8.240 nan 0.000 0.435 278 Y N 0.695 120.669 120.300 -0.543 0.000 2.242 278 Y HA -0.065 4.477 4.550 -0.013 0.000 0.291 278 Y C 2.920 178.782 175.900 -0.064 0.000 1.137 278 Y CA -0.662 57.220 58.100 -0.364 0.000 1.181 278 Y CB -1.479 36.801 38.460 -0.300 0.000 0.989 278 Y HN 0.284 nan 8.280 nan 0.000 0.527 279 C N 0.112 119.461 119.300 0.081 0.000 2.429 279 C HA -0.178 4.273 4.460 -0.014 0.000 0.277 279 C C 2.808 177.885 174.990 0.146 0.000 1.262 279 C CA 1.319 60.400 59.018 0.104 0.000 1.733 279 C CB -0.901 26.871 27.740 0.054 0.000 2.010 279 C HN 0.555 nan 8.230 nan 0.000 0.483 280 K N -0.602 119.860 120.400 0.103 0.000 2.057 280 K HA -0.185 4.126 4.320 -0.014 0.000 0.207 280 K C 1.946 178.769 176.600 0.372 0.000 1.049 280 K CA 1.700 58.092 56.287 0.175 0.000 0.931 280 K CB -0.252 32.312 32.500 0.107 0.000 0.714 280 K HN 0.505 nan 8.250 nan 0.000 0.440 281 W N 0.743 122.166 121.300 0.205 0.000 2.317 281 W HA -0.122 4.529 4.660 -0.014 0.000 0.318 281 W C 2.485 179.147 176.519 0.239 0.000 1.227 281 W CA 1.420 58.937 57.345 0.287 0.000 1.269 281 W CB -1.186 28.427 29.460 0.254 0.000 1.155 281 W HN 0.283 nan 8.180 nan 0.000 0.484 282 A N -1.256 121.816 122.820 0.421 0.000 1.972 282 A HA -0.229 4.083 4.320 -0.014 0.000 0.219 282 A C 2.031 179.723 177.584 0.180 0.000 1.169 282 A CA 1.930 54.117 52.037 0.250 0.000 0.635 282 A CB -1.131 17.984 19.000 0.192 0.000 0.810 282 A HN 0.499 nan 8.150 nan 0.000 0.446 283 H N -0.262 118.877 119.070 0.116 0.000 2.372 283 H HA -0.073 4.474 4.556 -0.014 0.000 0.301 283 H C 0.828 176.145 175.328 -0.018 0.000 1.065 283 H CA 1.621 57.698 56.048 0.048 0.000 1.364 283 H CB 0.010 29.794 29.762 0.037 0.000 1.406 283 H HN 0.361 nan 8.280 nan 0.000 0.521 284 D N -0.415 119.978 120.400 -0.012 0.000 2.289 284 D HA 0.006 4.638 4.640 -0.014 0.000 0.207 284 D C -0.167 175.706 176.300 -0.712 0.000 0.966 284 D CA 0.638 54.431 54.000 -0.344 0.000 0.868 284 D CB 0.142 40.718 40.800 -0.372 0.000 0.943 284 D HN 0.301 nan 8.370 nan 0.000 0.514 285 Y N -0.952 119.357 120.300 0.016 0.000 2.576 285 Y HA 0.340 4.881 4.550 -0.014 0.000 0.346 285 Y C -1.983 173.898 175.900 -0.032 0.000 1.018 285 Y CA -2.640 55.450 58.100 -0.016 0.000 1.050 285 Y CB 1.274 39.714 38.460 -0.033 0.000 1.280 285 Y HN -0.289 nan 8.280 nan 0.000 0.474 286 P HA 0.172 nan 4.420 nan 0.000 0.225 286 P C -0.487 176.804 177.300 -0.015 0.000 1.768 286 P CA 0.546 63.665 63.100 0.032 0.000 0.943 286 P CB -0.582 31.134 31.700 0.026 0.000 1.936 287 I N 1.807 122.388 120.570 0.019 0.000 2.308 287 I HA -0.004 4.158 4.170 -0.014 0.000 0.293 287 I C 1.737 177.797 176.117 -0.096 0.000 1.078 287 I CA -0.294 60.982 61.300 -0.040 0.000 1.292 287 I CB 1.341 39.366 38.000 0.040 0.000 1.423 287 I HN -0.010 nan 8.210 nan 0.000 0.493 288 V N 1.731 121.493 119.914 -0.252 0.000 3.660 288 V HA 0.252 4.364 4.120 -0.014 0.000 0.276 288 V C 0.593 176.575 176.094 -0.187 0.000 1.317 288 V CA 0.147 62.246 62.300 -0.335 0.000 1.097 288 V CB 0.376 31.648 31.823 -0.917 0.000 0.863 288 V HN 0.617 nan 8.190 nan 0.000 0.438 289 S N -0.072 115.529 115.700 -0.164 0.000 2.566 289 S HA 0.759 5.221 4.470 -0.014 0.000 0.273 289 S C -1.248 173.289 174.600 -0.104 0.000 1.157 289 S CA -0.539 57.623 58.200 -0.063 0.000 0.938 289 S CB 1.532 64.732 63.200 -0.001 0.000 1.087 289 S HN 0.344 nan 8.310 nan 0.000 0.474 290 I N 3.501 123.998 120.570 -0.122 0.000 2.447 290 I HA 0.433 4.595 4.170 -0.014 0.000 0.287 290 I C -0.195 175.784 176.117 -0.229 0.000 1.023 290 I CA -0.481 60.693 61.300 -0.211 0.000 1.083 290 I CB 1.903 39.713 38.000 -0.317 0.000 1.245 290 I HN 0.609 nan 8.210 nan 0.000 0.434 291 E N 5.894 125.962 120.200 -0.220 0.000 2.191 291 E HA 0.155 4.497 4.350 -0.014 0.000 0.278 291 E C -0.771 175.691 176.600 -0.230 0.000 0.972 291 E CA -0.470 55.835 56.400 -0.158 0.000 0.804 291 E CB 0.920 30.563 29.700 -0.094 0.000 1.110 291 E HN 0.508 nan 8.360 nan 0.000 0.394 292 D N 4.445 124.785 120.400 -0.101 0.000 2.740 292 D HA -0.148 4.484 4.640 -0.014 0.000 0.231 292 D C -1.776 174.245 176.300 -0.464 0.000 1.194 292 D CA 0.395 54.351 54.000 -0.073 0.000 0.673 292 D CB -0.418 40.375 40.800 -0.011 0.000 0.995 292 D HN 0.481 nan 8.370 nan 0.000 0.411 293 P HA -0.146 nan 4.420 nan 0.000 0.225 293 P C 0.136 176.748 177.300 -1.147 0.000 1.148 293 P CA 1.275 63.691 63.100 -1.140 0.000 0.779 293 P CB 0.271 31.113 31.700 -1.430 0.000 0.780 294 Y N -1.224 118.711 120.300 -0.609 0.000 2.665 294 Y HA 0.394 4.935 4.550 -0.014 0.000 0.336 294 Y C 0.517 176.426 175.900 0.016 0.000 1.085 294 Y CA -1.418 56.515 58.100 -0.278 0.000 1.096 294 Y CB -0.035 38.268 38.460 -0.260 0.000 1.301 294 Y HN -0.326 nan 8.280 nan 0.000 0.493 295 D N 0.553 121.124 120.400 0.284 0.000 2.443 295 D HA -0.042 4.590 4.640 -0.014 0.000 0.234 295 D C 0.998 177.367 176.300 0.115 0.000 1.172 295 D CA 0.347 54.359 54.000 0.020 0.000 0.878 295 D CB 0.826 41.235 40.800 -0.653 0.000 1.204 295 D HN 0.622 nan 8.370 nan 0.000 0.453 296 Q N 0.998 120.837 119.800 0.065 0.000 2.364 296 Q HA -0.125 4.206 4.340 -0.014 0.000 0.207 296 Q C 0.083 176.046 176.000 -0.061 0.000 0.970 296 Q CA 0.964 56.786 55.803 0.031 0.000 0.888 296 Q CB 0.210 29.006 28.738 0.097 0.000 0.951 296 Q HN 0.429 nan 8.270 nan 0.000 0.469 297 D N 0.774 121.186 120.400 0.020 0.000 2.395 297 D HA 0.033 4.665 4.640 -0.014 0.000 0.213 297 D C -0.537 175.813 176.300 0.084 0.000 1.110 297 D CA 0.103 54.158 54.000 0.092 0.000 0.835 297 D CB 0.259 41.200 40.800 0.236 0.000 0.965 297 D HN 0.158 nan 8.370 nan 0.000 0.505 298 D N 0.078 120.480 120.400 0.003 0.000 2.619 298 D HA 0.031 4.663 4.640 -0.014 0.000 0.224 298 D C 0.851 177.217 176.300 0.110 0.000 1.133 298 D CA -0.326 53.718 54.000 0.073 0.000 1.017 298 D CB -0.517 40.310 40.800 0.045 0.000 1.077 298 D HN -0.024 nan 8.370 nan 0.000 0.503 299 F N 1.206 121.196 119.950 0.068 0.000 2.234 299 F HA -0.089 4.431 4.527 -0.013 0.000 0.299 299 F C 2.477 178.314 175.800 0.062 0.000 1.087 299 F CA 0.975 59.002 58.000 0.044 0.000 1.340 299 F CB -0.124 38.866 39.000 -0.016 0.000 1.031 299 F HN 0.392 nan 8.300 nan 0.000 0.500 300 A N 0.202 123.134 122.820 0.187 0.000 1.898 300 A HA -0.020 4.292 4.320 -0.014 0.000 0.216 300 A C 2.538 180.100 177.584 -0.037 0.000 1.181 300 A CA 1.663 53.743 52.037 0.072 0.000 0.620 300 A CB -1.533 17.491 19.000 0.040 0.000 0.819 300 A HN 0.386 nan 8.150 nan 0.000 0.442 301 G N -1.218 107.478 108.800 -0.173 0.000 2.421 301 G HA2 -0.171 3.781 3.960 -0.014 0.000 0.216 301 G HA3 -0.171 3.781 3.960 -0.014 0.000 0.216 301 G C 1.402 176.035 174.900 -0.446 0.000 1.171 301 G CA 1.029 45.756 45.100 -0.622 0.000 0.775 301 G HN 0.385 nan 8.290 nan 0.000 0.543 302 F N 1.861 121.687 119.950 -0.208 0.000 2.065 302 F HA -0.129 4.391 4.527 -0.012 0.000 0.298 302 F C 3.117 178.907 175.800 -0.017 0.000 1.112 302 F CA 1.611 59.604 58.000 -0.012 0.000 1.212 302 F CB -0.310 38.643 39.000 -0.079 0.000 0.975 302 F HN 0.244 nan 8.300 nan 0.000 0.476 303 A N -0.028 122.903 122.820 0.184 0.000 1.908 303 A HA -0.106 4.206 4.320 -0.014 0.000 0.218 303 A C 2.516 180.138 177.584 0.063 0.000 1.181 303 A CA 1.823 53.929 52.037 0.115 0.000 0.627 303 A CB -1.685 17.380 19.000 0.108 0.000 0.818 303 A HN 0.450 nan 8.150 nan 0.000 0.445 304 G N -0.101 108.714 108.800 0.026 0.000 2.459 304 G HA2 -0.228 3.724 3.960 -0.014 0.000 0.217 304 G HA3 -0.228 3.724 3.960 -0.014 0.000 0.217 304 G C 1.482 176.408 174.900 0.044 0.000 1.183 304 G CA 1.326 46.435 45.100 0.014 0.000 0.776 304 G HN 0.461 nan 8.290 nan 0.000 0.552 305 I N 0.876 121.490 120.570 0.073 0.000 2.439 305 I HA -0.022 4.140 4.170 -0.014 0.000 0.251 305 I C 2.815 178.958 176.117 0.044 0.000 1.139 305 I CA 1.497 62.852 61.300 0.093 0.000 1.438 305 I CB -0.408 37.690 38.000 0.163 0.000 1.085 305 I HN 0.104 nan 8.210 nan 0.000 0.427 306 T N 0.036 114.613 114.554 0.038 0.000 2.684 306 T HA -0.224 4.118 4.350 -0.014 0.000 0.267 306 T C 1.777 176.492 174.700 0.024 0.000 1.036 306 T CA 1.828 63.939 62.100 0.018 0.000 1.148 306 T CB -0.211 68.668 68.868 0.018 0.000 0.863 306 T HN 0.379 nan 8.240 nan 0.000 0.436 307 E N 1.408 121.629 120.200 0.035 0.000 2.072 307 E HA 0.011 4.353 4.350 -0.014 0.000 0.191 307 E C 2.193 178.816 176.600 0.039 0.000 0.985 307 E CA 1.301 57.723 56.400 0.036 0.000 0.801 307 E CB -0.543 29.179 29.700 0.036 0.000 0.750 307 E HN 0.415 nan 8.360 nan 0.000 0.452 308 A N 0.187 123.033 122.820 0.043 0.000 1.972 308 A HA -0.048 4.264 4.320 -0.014 0.000 0.219 308 A C 1.918 179.534 177.584 0.053 0.000 1.169 308 A CA 1.275 53.341 52.037 0.048 0.000 0.635 308 A CB -0.318 18.715 19.000 0.056 0.000 0.810 308 A HN 0.339 nan 8.150 nan 0.000 0.446 309 L N -1.016 120.237 121.223 0.050 0.000 2.769 309 L HA 0.175 4.506 4.340 -0.014 0.000 0.240 309 L C 0.569 177.471 176.870 0.053 0.000 1.163 309 L CA -0.326 54.546 54.840 0.054 0.000 0.962 309 L CB -0.079 42.010 42.059 0.049 0.000 1.258 309 L HN 0.203 nan 8.230 nan 0.000 0.513 310 K N 1.094 121.522 120.400 0.047 0.000 2.491 310 K HA 0.110 4.422 4.320 -0.014 0.000 0.279 310 K C 1.284 177.921 176.600 0.061 0.000 1.026 310 K CA 1.150 57.467 56.287 0.049 0.000 1.070 310 K CB 0.287 32.813 32.500 0.042 0.000 0.887 310 K HN 0.293 nan 8.250 nan 0.000 0.481 311 G N 3.475 112.320 108.800 0.076 0.000 2.253 311 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.251 311 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.251 311 G C 0.780 175.743 174.900 0.105 0.000 0.998 311 G CA 0.531 45.684 45.100 0.088 0.000 0.621 311 G HN 0.653 nan 8.290 nan 0.000 0.524 312 K N -0.582 119.876 120.400 0.096 0.000 2.286 312 K HA 0.209 4.520 4.320 -0.014 0.000 0.203 312 K C 0.256 176.913 176.600 0.095 0.000 1.078 312 K CA 1.219 57.560 56.287 0.090 0.000 0.957 312 K CB 0.522 33.066 32.500 0.074 0.000 1.018 312 K HN 0.313 nan 8.250 nan 0.000 0.484 313 T N 3.182 117.788 114.554 0.086 0.000 2.949 313 T HA 0.138 4.480 4.350 -0.014 0.000 0.300 313 T C -0.735 174.003 174.700 0.064 0.000 0.988 313 T CA -0.777 61.363 62.100 0.066 0.000 0.993 313 T CB 1.974 70.863 68.868 0.035 0.000 0.984 313 T HN 0.140 nan 8.240 nan 0.000 0.442 314 Q N 3.324 123.186 119.800 0.104 0.000 2.352 314 Q HA 0.424 4.756 4.340 -0.014 0.000 0.260 314 Q C -0.661 175.325 176.000 -0.023 0.000 0.976 314 Q CA -0.430 55.403 55.803 0.050 0.000 0.881 314 Q CB 0.650 29.438 28.738 0.083 0.000 1.235 314 Q HN 0.430 nan 8.270 nan 0.000 0.419 315 I N 3.494 124.020 120.570 -0.074 0.000 2.330 315 I HA 0.235 4.396 4.170 -0.014 0.000 0.289 315 I C -0.517 175.547 176.117 -0.088 0.000 1.001 315 I CA -0.875 60.372 61.300 -0.089 0.000 1.193 315 I CB 1.348 39.307 38.000 -0.068 0.000 1.345 315 I HN 0.541 nan 8.210 nan 0.000 0.461 316 V N 5.538 125.422 119.914 -0.049 0.000 2.383 316 V HA 0.472 4.584 4.120 -0.014 0.000 0.275 316 V C 0.934 177.064 176.094 0.060 0.000 1.036 316 V CA -0.705 61.576 62.300 -0.032 0.000 0.889 316 V CB 1.261 33.069 31.823 -0.026 0.000 0.985 316 V HN 0.898 nan 8.190 nan 0.000 0.459 317 G N 2.340 111.137 108.800 -0.005 0.000 2.364 317 G HA2 0.365 4.317 3.960 -0.014 0.000 0.267 317 G HA3 0.365 4.317 3.960 -0.014 0.000 0.267 317 G C 0.067 174.978 174.900 0.018 0.000 1.233 317 G CA 0.049 45.127 45.100 -0.037 0.000 0.885 317 G HN 0.820 nan 8.290 nan 0.000 0.490 318 D N 0.622 121.038 120.400 0.026 0.000 3.137 318 D HA -0.024 4.608 4.640 -0.014 0.000 0.236 318 D C 1.444 177.763 176.300 0.032 0.000 1.557 318 D CA 0.144 54.166 54.000 0.037 0.000 1.305 318 D CB 0.131 40.956 40.800 0.041 0.000 1.065 318 D HN 0.180 nan 8.370 nan 0.000 0.290 319 D N 0.307 120.729 120.400 0.037 0.000 2.264 319 D HA -0.085 4.547 4.640 -0.014 0.000 0.208 319 D C 2.058 178.373 176.300 0.025 0.000 0.966 319 D CA 0.333 54.362 54.000 0.049 0.000 0.864 319 D CB -0.042 40.792 40.800 0.057 0.000 0.933 319 D HN 0.203 nan 8.370 nan 0.000 0.499 320 L N 0.637 121.797 121.223 -0.106 0.000 2.056 320 L HA -0.132 4.200 4.340 -0.014 0.000 0.207 320 L C 2.105 178.872 176.870 -0.173 0.000 1.078 320 L CA 1.923 56.565 54.840 -0.330 0.000 0.749 320 L CB -0.519 41.024 42.059 -0.860 0.000 0.901 320 L HN 0.089 nan 8.230 nan 0.000 0.433 321 T N -4.255 110.257 114.554 -0.070 0.000 3.000 321 T HA 0.108 4.450 4.350 -0.014 0.000 0.248 321 T C 0.999 175.726 174.700 0.045 0.000 1.034 321 T CA 0.408 62.519 62.100 0.019 0.000 1.060 321 T CB -0.585 68.342 68.868 0.097 0.000 0.983 321 T HN 0.550 nan 8.240 nan 0.000 0.482 322 V N 1.005 120.951 119.914 0.054 0.000 4.842 322 V HA -0.272 3.840 4.120 -0.014 0.000 0.241 322 V C 0.454 176.579 176.094 0.052 0.000 0.638 322 V CA 0.900 63.240 62.300 0.067 0.000 0.729 322 V CB -3.490 28.395 31.823 0.104 0.000 0.619 322 V HN 0.777 nan 8.190 nan 0.000 0.925 323 T N -1.506 113.076 114.554 0.048 0.000 4.040 323 T HA -0.270 4.071 4.350 -0.014 0.000 0.341 323 T C 0.229 174.937 174.700 0.015 0.000 0.758 323 T CA 1.581 63.701 62.100 0.034 0.000 1.893 323 T CB -1.627 67.261 68.868 0.033 0.000 1.886 323 T HN 1.383 nan 8.240 nan 0.000 0.833 324 N N 0.882 119.590 118.700 0.012 0.000 2.442 324 N HA 0.280 5.011 4.740 -0.014 0.000 0.274 324 N C 1.264 176.759 175.510 -0.025 0.000 1.002 324 N CA 0.271 53.320 53.050 -0.002 0.000 0.910 324 N CB 1.840 40.334 38.487 0.013 0.000 1.244 324 N HN 0.295 nan 8.380 nan 0.000 0.492 325 T N 0.806 115.335 114.554 -0.043 0.000 2.737 325 T HA -0.153 4.189 4.350 -0.014 0.000 0.269 325 T C 1.113 175.773 174.700 -0.066 0.000 1.040 325 T CA 1.104 63.162 62.100 -0.070 0.000 1.142 325 T CB 0.025 68.850 68.868 -0.071 0.000 0.861 325 T HN 0.432 nan 8.240 nan 0.000 0.456 326 E N 1.197 121.367 120.200 -0.051 0.000 2.072 326 E HA -0.037 4.305 4.350 -0.014 0.000 0.191 326 E C 2.598 179.163 176.600 -0.059 0.000 0.985 326 E CA 0.824 57.190 56.400 -0.057 0.000 0.801 326 E CB -0.293 29.375 29.700 -0.053 0.000 0.750 326 E HN 0.471 nan 8.360 nan 0.000 0.452 327 R N 0.421 120.896 120.500 -0.042 0.000 2.092 327 R HA 0.039 4.371 4.340 -0.014 0.000 0.231 327 R C 2.557 178.893 176.300 0.060 0.000 1.119 327 R CA 0.484 56.581 56.100 -0.006 0.000 0.970 327 R CB -0.647 29.646 30.300 -0.013 0.000 0.864 327 R HN 0.265 nan 8.270 nan 0.000 0.440 328 I N 1.067 121.648 120.570 0.019 0.000 2.226 328 I HA -0.283 3.879 4.170 -0.014 0.000 0.245 328 I C 2.255 178.356 176.117 -0.028 0.000 1.100 328 I CA 1.447 62.746 61.300 -0.001 0.000 1.374 328 I CB -0.223 37.682 38.000 -0.159 0.000 1.057 328 I HN 0.099 nan 8.210 nan 0.000 0.413 329 K N 0.336 120.696 120.400 -0.066 0.000 2.063 329 K HA -0.176 4.136 4.320 -0.014 0.000 0.208 329 K C 2.146 178.723 176.600 -0.037 0.000 1.048 329 K CA 1.568 57.815 56.287 -0.067 0.000 0.928 329 K CB -0.177 32.276 32.500 -0.079 0.000 0.713 329 K HN 0.268 nan 8.250 nan 0.000 0.442 330 M N 0.107 119.676 119.600 -0.051 0.000 2.117 330 M HA -0.156 4.316 4.480 -0.014 0.000 0.262 330 M C 2.384 178.682 176.300 -0.003 0.000 1.065 330 M CA 1.625 56.837 55.300 -0.146 0.000 1.114 330 M CB -0.288 32.113 32.600 -0.332 0.000 1.361 330 M HN 0.210 nan 8.290 nan 0.000 0.408 331 A N 0.589 123.566 122.820 0.261 0.000 1.902 331 A HA -0.129 4.183 4.320 -0.014 0.000 0.217 331 A C 2.089 179.901 177.584 0.381 0.000 1.181 331 A CA 1.491 53.781 52.037 0.421 0.000 0.623 331 A CB -0.884 18.408 19.000 0.488 0.000 0.818 331 A HN 0.434 nan 8.150 nan 0.000 0.443 332 I N -0.458 120.319 120.570 0.345 0.000 2.127 332 I HA -0.278 3.884 4.170 -0.014 0.000 0.241 332 I C 2.615 178.826 176.117 0.158 0.000 1.075 332 I CA 1.830 63.301 61.300 0.285 0.000 1.334 332 I CB -0.324 37.724 38.000 0.081 0.000 1.040 332 I HN 0.511 nan 8.210 nan 0.000 0.405 333 E N 1.595 121.838 120.200 0.072 0.000 2.097 333 E HA -0.276 4.066 4.350 -0.014 0.000 0.196 333 E C 1.706 178.328 176.600 0.037 0.000 1.000 333 E CA 1.546 57.960 56.400 0.024 0.000 0.804 333 E CB 0.053 29.732 29.700 -0.035 0.000 0.740 333 E HN 0.437 nan 8.360 nan 0.000 0.454 334 K N 0.276 120.711 120.400 0.058 0.000 2.404 334 K HA 0.077 4.389 4.320 -0.014 0.000 0.194 334 K C -0.029 176.643 176.600 0.120 0.000 1.023 334 K CA -0.011 56.323 56.287 0.078 0.000 1.094 334 K CB 0.290 32.844 32.500 0.089 0.000 0.841 334 K HN 0.032 nan 8.250 nan 0.000 0.523 335 K N -0.125 120.357 120.400 0.135 0.000 3.177 335 K HA -0.274 4.038 4.320 -0.014 0.000 0.266 335 K C 0.645 177.309 176.600 0.107 0.000 0.937 335 K CA 0.226 56.589 56.287 0.126 0.000 0.702 335 K CB -1.258 31.296 32.500 0.091 0.000 1.365 335 K HN 0.368 nan 8.250 nan 0.000 0.466 336 A N -0.510 122.395 122.820 0.143 0.000 2.067 336 A HA 0.054 4.365 4.320 -0.014 0.000 0.217 336 A C 1.020 178.645 177.584 0.069 0.000 1.156 336 A CA 1.192 53.315 52.037 0.142 0.000 0.683 336 A CB -0.223 18.881 19.000 0.174 0.000 0.808 336 A HN 0.810 nan 8.150 nan 0.000 0.455 337 C N -3.340 115.874 119.300 -0.144 0.000 3.295 337 C HA 0.689 5.141 4.460 -0.014 0.000 0.341 337 C C -0.673 173.806 174.990 -0.852 0.000 1.418 337 C CA -0.284 58.528 59.018 -0.344 0.000 1.240 337 C CB 1.197 28.736 27.740 -0.336 0.000 1.562 337 C HN 0.472 nan 8.230 nan 0.000 0.457 338 N N -0.127 118.059 118.700 -0.856 0.000 2.301 338 N HA 0.381 5.113 4.740 -0.014 0.000 0.247 338 N C -0.667 174.460 175.510 -0.639 0.000 1.347 338 N CA 0.356 52.799 53.050 -1.011 0.000 0.844 338 N CB 0.638 38.890 38.487 -0.392 0.000 1.332 338 N HN 1.053 nan 8.380 nan 0.000 0.494 339 S N 0.295 115.651 115.700 -0.572 0.000 2.546 339 S HA 0.586 5.048 4.470 -0.014 0.000 0.272 339 S C -1.953 172.664 174.600 0.028 0.000 1.140 339 S CA -0.816 57.314 58.200 -0.117 0.000 0.920 339 S CB 0.837 63.974 63.200 -0.105 0.000 1.083 339 S HN 0.265 nan 8.310 nan 0.000 0.476 340 L N 4.737 126.130 121.223 0.283 0.000 2.282 340 L HA 0.692 5.024 4.340 -0.014 0.000 0.288 340 L C -0.913 176.025 176.870 0.114 0.000 1.033 340 L CA -0.548 54.452 54.840 0.267 0.000 0.807 340 L CB 1.194 43.440 42.059 0.311 0.000 1.209 340 L HN 0.741 nan 8.230 nan 0.000 0.423 341 L N 5.906 127.178 121.223 0.083 0.000 2.315 341 L HA 0.345 4.677 4.340 -0.014 0.000 0.283 341 L C -0.616 176.293 176.870 0.065 0.000 1.089 341 L CA 0.352 55.227 54.840 0.058 0.000 0.833 341 L CB 0.665 42.755 42.059 0.051 0.000 1.170 341 L HN 0.701 nan 8.230 nan 0.000 0.442 342 L N 6.302 127.558 121.223 0.055 0.000 2.255 342 L HA 0.400 4.732 4.340 -0.014 0.000 0.289 342 L C -0.578 176.326 176.870 0.057 0.000 1.046 342 L CA -0.288 54.583 54.840 0.053 0.000 0.816 342 L CB 0.062 42.148 42.059 0.044 0.000 1.197 342 L HN 0.605 nan 8.230 nan 0.000 0.427 343 K N 6.335 126.766 120.400 0.053 0.000 2.464 343 K HA 0.232 4.544 4.320 -0.014 0.000 0.252 343 K C 1.187 177.807 176.600 0.033 0.000 1.000 343 K CA -0.363 55.954 56.287 0.050 0.000 0.951 343 K CB 1.428 33.958 32.500 0.050 0.000 1.183 343 K HN 0.691 nan 8.250 nan 0.000 0.445 344 I N 0.334 120.921 120.570 0.028 0.000 2.315 344 I HA -0.342 3.820 4.170 -0.014 0.000 0.251 344 I C 1.666 177.774 176.117 -0.016 0.000 1.125 344 I CA 1.566 62.866 61.300 -0.000 0.000 1.392 344 I CB -0.260 37.722 38.000 -0.030 0.000 1.065 344 I HN 0.556 nan 8.210 nan 0.000 0.424 345 N N 1.410 120.104 118.700 -0.011 0.000 2.461 345 N HA -0.129 4.602 4.740 -0.014 0.000 0.188 345 N C 1.538 177.049 175.510 0.001 0.000 1.134 345 N CA 0.604 53.645 53.050 -0.014 0.000 0.878 345 N CB -0.221 38.254 38.487 -0.020 0.000 0.972 345 N HN 0.641 nan 8.380 nan 0.000 0.456 346 Q N -0.320 119.488 119.800 0.014 0.000 2.230 346 Q HA 0.037 4.369 4.340 -0.014 0.000 0.202 346 Q C 1.176 177.191 176.000 0.024 0.000 0.963 346 Q CA 0.865 56.683 55.803 0.026 0.000 0.866 346 Q CB 0.254 29.014 28.738 0.038 0.000 0.931 346 Q HN 0.348 nan 8.270 nan 0.000 0.452 347 I N -2.169 118.409 120.570 0.013 0.000 3.812 347 I HA 0.203 4.364 4.170 -0.014 0.000 0.292 347 I C 1.124 177.239 176.117 -0.002 0.000 1.206 347 I CA 1.348 62.654 61.300 0.009 0.000 1.370 347 I CB 0.964 38.968 38.000 0.007 0.000 1.328 347 I HN 0.187 nan 8.210 nan 0.000 0.453 348 G N 0.431 109.224 108.800 -0.013 0.000 2.195 348 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.224 348 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.224 348 G C 0.489 175.369 174.900 -0.032 0.000 0.990 348 G CA 0.353 45.439 45.100 -0.024 0.000 0.639 348 G HN 0.735 nan 8.290 nan 0.000 0.514 349 T N -1.956 112.581 114.554 -0.027 0.000 2.906 349 T HA 0.723 5.065 4.350 -0.014 0.000 0.295 349 T C 1.258 175.943 174.700 -0.024 0.000 1.061 349 T CA -0.459 61.624 62.100 -0.029 0.000 1.000 349 T CB 1.744 70.601 68.868 -0.017 0.000 1.103 349 T HN 0.045 nan 8.240 nan 0.000 0.486 350 I N 1.234 121.791 120.570 -0.021 0.000 2.226 350 I HA -0.110 4.052 4.170 -0.014 0.000 0.245 350 I C 2.654 178.783 176.117 0.020 0.000 1.100 350 I CA 1.187 62.496 61.300 0.015 0.000 1.374 350 I CB -1.699 36.337 38.000 0.061 0.000 1.057 350 I HN 0.731 nan 8.210 nan 0.000 0.413 351 S N 0.496 116.201 115.700 0.008 0.000 2.370 351 S HA -0.197 4.265 4.470 -0.014 0.000 0.226 351 S C 1.871 176.465 174.600 -0.010 0.000 1.033 351 S CA 1.343 59.542 58.200 -0.002 0.000 1.011 351 S CB -0.192 63.004 63.200 -0.006 0.000 0.852 351 S HN 0.512 nan 8.310 nan 0.000 0.457 352 E N 1.045 121.239 120.200 -0.010 0.000 2.107 352 E HA -0.016 4.326 4.350 -0.014 0.000 0.191 352 E C 2.349 178.941 176.600 -0.013 0.000 0.982 352 E CA 0.836 57.227 56.400 -0.015 0.000 0.809 352 E CB -0.224 29.468 29.700 -0.013 0.000 0.756 352 E HN 0.496 nan 8.360 nan 0.000 0.459 353 A N 1.223 124.041 122.820 -0.003 0.000 1.902 353 A HA -0.176 4.136 4.320 -0.014 0.000 0.217 353 A C 2.167 179.752 177.584 0.003 0.000 1.181 353 A CA 1.056 53.097 52.037 0.006 0.000 0.623 353 A CB -0.572 18.440 19.000 0.020 0.000 0.818 353 A HN 0.135 nan 8.150 nan 0.000 0.443 354 I N -0.239 120.333 120.570 0.004 0.000 2.179 354 I HA -0.300 3.862 4.170 -0.014 0.000 0.242 354 I C 2.999 179.098 176.117 -0.030 0.000 1.088 354 I CA 1.072 62.367 61.300 -0.009 0.000 1.357 354 I CB -0.384 37.609 38.000 -0.012 0.000 1.051 354 I HN 0.365 nan 8.210 nan 0.000 0.409 355 A N 0.097 122.896 122.820 -0.035 0.000 1.908 355 A HA -0.235 4.076 4.320 -0.014 0.000 0.218 355 A C 2.484 180.028 177.584 -0.066 0.000 1.181 355 A CA 2.383 54.390 52.037 -0.050 0.000 0.627 355 A CB -0.796 18.176 19.000 -0.046 0.000 0.818 355 A HN 0.405 nan 8.150 nan 0.000 0.445 356 S N -0.615 115.051 115.700 -0.056 0.000 2.356 356 S HA -0.157 4.304 4.470 -0.014 0.000 0.223 356 S C 2.350 176.900 174.600 -0.084 0.000 1.032 356 S CA 1.463 59.620 58.200 -0.072 0.000 1.005 356 S CB -0.411 62.766 63.200 -0.039 0.000 0.867 356 S HN 0.715 nan 8.310 nan 0.000 0.449 357 S N 1.199 116.870 115.700 -0.049 0.000 2.353 357 S HA -0.161 4.301 4.470 -0.014 0.000 0.222 357 S C 1.828 176.388 174.600 -0.066 0.000 1.035 357 S CA 1.444 59.620 58.200 -0.040 0.000 1.025 357 S CB -0.248 62.942 63.200 -0.017 0.000 0.902 357 S HN 0.460 nan 8.310 nan 0.000 0.440 358 K N 0.359 120.717 120.400 -0.070 0.000 2.026 358 K HA -0.074 4.238 4.320 -0.014 0.000 0.208 358 K C 2.108 178.639 176.600 -0.116 0.000 1.048 358 K CA 1.374 57.615 56.287 -0.078 0.000 0.929 358 K CB -0.478 31.981 32.500 -0.068 0.000 0.713 358 K HN 0.297 nan 8.250 nan 0.000 0.439 359 L N 1.470 122.605 121.223 -0.146 0.000 1.990 359 L HA -0.262 4.070 4.340 -0.014 0.000 0.213 359 L C 2.124 178.794 176.870 -0.333 0.000 1.072 359 L CA 1.835 56.548 54.840 -0.212 0.000 0.755 359 L CB -0.658 41.271 42.059 -0.216 0.000 0.889 359 L HN 0.239 nan 8.230 nan 0.000 0.432 360 C N -0.749 118.319 119.300 -0.386 0.000 2.432 360 C HA -0.167 4.285 4.460 -0.014 0.000 0.277 360 C C 2.768 177.587 174.990 -0.285 0.000 1.249 360 C CA 1.210 59.874 59.018 -0.590 0.000 1.725 360 C CB -0.843 26.693 27.740 -0.340 0.000 2.028 360 C HN 0.598 nan 8.230 nan 0.000 0.477 361 M N 0.357 119.889 119.600 -0.113 0.000 2.159 361 M HA -0.174 4.297 4.480 -0.014 0.000 0.263 361 M C 2.058 178.333 176.300 -0.042 0.000 1.063 361 M CA 1.692 56.976 55.300 -0.026 0.000 1.110 361 M CB -0.593 31.997 32.600 -0.018 0.000 1.374 361 M HN 0.465 nan 8.290 nan 0.000 0.411 362 E N 0.226 120.373 120.200 -0.088 0.000 2.268 362 E HA -0.145 4.196 4.350 -0.014 0.000 0.195 362 E C 0.841 177.399 176.600 -0.071 0.000 0.995 362 E CA 0.881 57.236 56.400 -0.075 0.000 0.836 362 E CB -0.144 29.503 29.700 -0.088 0.000 0.763 362 E HN 0.529 nan 8.360 nan 0.000 0.491 363 N N -0.994 117.632 118.700 -0.123 0.000 2.270 363 N HA 0.109 4.841 4.740 -0.014 0.000 0.198 363 N C 0.397 175.966 175.510 0.097 0.000 1.117 363 N CA 0.524 53.526 53.050 -0.079 0.000 0.845 363 N CB 1.435 39.782 38.487 -0.233 0.000 0.980 363 N HN 0.186 nan 8.380 nan 0.000 0.486 364 G N -0.808 108.059 108.800 0.112 0.000 2.157 364 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.248 364 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.248 364 G C -0.445 174.649 174.900 0.323 0.000 0.979 364 G CA -0.459 44.754 45.100 0.188 0.000 0.650 364 G HN 0.136 nan 8.290 nan 0.000 0.529 365 W N 1.736 123.047 121.300 0.017 0.000 2.215 365 W HA 0.691 5.345 4.660 -0.009 0.000 0.342 365 W C 1.126 177.657 176.519 0.020 0.000 1.237 365 W CA -0.566 56.791 57.345 0.019 0.000 1.283 365 W CB 0.671 30.134 29.460 0.006 0.000 1.131 365 W HN 0.534 nan 8.180 nan 0.000 0.606 366 S N 0.142 115.983 115.700 0.236 0.000 2.669 366 S HA 0.776 5.238 4.470 -0.014 0.000 0.270 366 S C -0.905 173.745 174.600 0.084 0.000 1.225 366 S CA -0.839 57.422 58.200 0.101 0.000 0.991 366 S CB 1.452 64.557 63.200 -0.158 0.000 0.987 366 S HN 0.216 nan 8.310 nan 0.000 0.552 367 V N 2.092 122.008 119.914 0.003 0.000 2.525 367 V HA 0.452 4.564 4.120 -0.014 0.000 0.299 367 V C -0.579 175.476 176.094 -0.064 0.000 1.034 367 V CA -0.531 61.776 62.300 0.011 0.000 0.863 367 V CB 1.518 33.358 31.823 0.029 0.000 0.999 367 V HN 1.006 nan 8.190 nan 0.000 0.423 368 M N 5.865 125.436 119.600 -0.048 0.000 2.044 368 M HA 0.533 5.005 4.480 -0.014 0.000 0.333 368 M C -1.022 175.268 176.300 -0.016 0.000 1.004 368 M CA -0.447 54.815 55.300 -0.062 0.000 0.954 368 M CB 1.227 33.793 32.600 -0.057 0.000 1.468 368 M HN 0.472 nan 8.290 nan 0.000 0.414 369 V N 3.611 123.513 119.914 -0.019 0.000 2.637 369 V HA 0.260 4.371 4.120 -0.014 0.000 0.296 369 V C 0.219 176.320 176.094 0.011 0.000 1.046 369 V CA 0.055 62.359 62.300 0.008 0.000 1.066 369 V CB 1.267 33.093 31.823 0.005 0.000 0.968 369 V HN 0.894 nan 8.190 nan 0.000 0.483 370 S N 2.580 118.313 115.700 0.055 0.000 2.548 370 S HA 0.522 4.984 4.470 -0.014 0.000 0.286 370 S C -0.375 174.335 174.600 0.183 0.000 1.098 370 S CA -0.857 57.409 58.200 0.111 0.000 0.930 370 S CB 0.978 64.266 63.200 0.147 0.000 1.070 370 S HN 0.988 nan 8.310 nan 0.000 0.480 371 H N 2.063 121.147 119.070 0.024 0.000 2.430 371 H HA 0.615 5.163 4.556 -0.014 0.000 0.359 371 H C 0.026 175.365 175.328 0.019 0.000 1.672 371 H CA -0.987 55.074 56.048 0.021 0.000 1.445 371 H CB 0.380 30.151 29.762 0.015 0.000 1.642 371 H HN 0.300 nan 8.280 nan 0.000 0.593 372 R N -0.256 120.211 120.500 -0.055 0.000 2.856 372 R HA 0.117 4.449 4.340 -0.014 0.000 0.258 372 R C 1.224 177.278 176.300 -0.410 0.000 1.066 372 R CA -0.277 55.705 56.100 -0.197 0.000 1.045 372 R CB 1.299 31.549 30.300 -0.083 0.000 1.178 372 R HN 0.909 nan 8.270 nan 0.000 0.499 373 S N -0.868 114.606 115.700 -0.377 0.000 2.447 373 S HA -0.018 4.444 4.470 -0.014 0.000 0.233 373 S C 1.037 175.464 174.600 -0.287 0.000 1.006 373 S CA 0.574 58.476 58.200 -0.497 0.000 0.957 373 S CB -0.056 62.658 63.200 -0.810 0.000 0.773 373 S HN 0.675 nan 8.310 nan 0.000 0.507 374 G N 1.707 110.402 108.800 -0.175 0.000 2.475 374 G HA2 0.521 4.473 3.960 -0.014 0.000 0.322 374 G HA3 0.521 4.473 3.960 -0.014 0.000 0.322 374 G C -0.452 174.402 174.900 -0.076 0.000 1.044 374 G CA -0.410 44.628 45.100 -0.103 0.000 1.047 374 G HN 0.144 nan 8.290 nan 0.000 0.436 375 E N 0.500 120.666 120.200 -0.056 0.000 2.281 375 E HA 0.654 4.996 4.350 -0.014 0.000 0.257 375 E C 0.443 177.041 176.600 -0.003 0.000 0.971 375 E CA -0.394 55.998 56.400 -0.014 0.000 0.839 375 E CB 2.186 31.901 29.700 0.024 0.000 1.238 375 E HN 0.548 nan 8.360 nan 0.000 0.412 376 T N -2.726 111.838 114.554 0.015 0.000 2.773 376 T HA 0.217 4.559 4.350 -0.014 0.000 0.278 376 T C 0.895 175.614 174.700 0.032 0.000 1.011 376 T CA -0.632 61.477 62.100 0.017 0.000 1.014 376 T CB 0.826 69.701 68.868 0.012 0.000 1.293 376 T HN 0.405 nan 8.240 nan 0.000 0.554 377 E N 0.359 120.578 120.200 0.031 0.000 2.472 377 E HA -0.111 4.231 4.350 -0.014 0.000 0.200 377 E C 0.233 176.863 176.600 0.050 0.000 1.046 377 E CA 0.228 56.651 56.400 0.038 0.000 0.871 377 E CB -0.508 29.211 29.700 0.033 0.000 0.806 377 E HN 0.740 nan 8.360 nan 0.000 0.533 378 D N 1.953 122.387 120.400 0.056 0.000 2.488 378 D HA -0.056 4.576 4.640 -0.014 0.000 0.238 378 D C 0.356 176.712 176.300 0.094 0.000 1.138 378 D CA 1.114 55.162 54.000 0.079 0.000 0.873 378 D CB 0.942 41.788 40.800 0.077 0.000 1.183 378 D HN 0.178 nan 8.370 nan 0.000 0.458 379 T N 0.875 115.494 114.554 0.109 0.000 3.132 379 T HA -0.016 4.326 4.350 -0.014 0.000 0.274 379 T C 1.602 176.371 174.700 0.115 0.000 1.011 379 T CA -0.481 61.674 62.100 0.092 0.000 0.899 379 T CB -0.430 68.472 68.868 0.057 0.000 1.089 379 T HN 0.482 nan 8.240 nan 0.000 0.543 380 Y N 3.264 123.587 120.300 0.039 0.000 2.096 380 Y HA -0.267 4.274 4.550 -0.014 0.000 0.278 380 Y C 2.028 177.948 175.900 0.033 0.000 1.192 380 Y CA 2.331 60.457 58.100 0.042 0.000 1.143 380 Y CB -0.365 38.120 38.460 0.042 0.000 0.963 380 Y HN 0.488 nan 8.280 nan 0.000 0.505 381 I N -1.711 118.999 120.570 0.233 0.000 2.567 381 I HA -0.150 4.012 4.170 -0.014 0.000 0.257 381 I C 2.286 178.412 176.117 0.015 0.000 1.184 381 I CA 1.300 62.680 61.300 0.133 0.000 1.451 381 I CB -0.904 37.164 38.000 0.113 0.000 1.089 381 I HN 0.211 nan 8.210 nan 0.000 0.441 382 A N 2.071 124.881 122.820 -0.017 0.000 1.858 382 A HA -0.235 4.077 4.320 -0.014 0.000 0.216 382 A C 1.823 179.342 177.584 -0.108 0.000 1.190 382 A CA 2.350 54.337 52.037 -0.084 0.000 0.617 382 A CB -0.995 17.954 19.000 -0.086 0.000 0.827 382 A HN 0.506 nan 8.150 nan 0.000 0.443 383 D N -0.684 119.658 120.400 -0.097 0.000 2.117 383 D HA -0.130 4.502 4.640 -0.014 0.000 0.197 383 D C 1.807 178.059 176.300 -0.081 0.000 0.987 383 D CA 1.249 55.209 54.000 -0.066 0.000 0.829 383 D CB -0.175 40.557 40.800 -0.113 0.000 0.961 383 D HN 0.309 nan 8.370 nan 0.000 0.460 384 L N 0.384 121.529 121.223 -0.131 0.000 2.012 384 L HA -0.118 4.214 4.340 -0.014 0.000 0.210 384 L C 2.183 179.042 176.870 -0.020 0.000 1.073 384 L CA 1.378 56.190 54.840 -0.048 0.000 0.748 384 L CB -0.738 41.364 42.059 0.073 0.000 0.891 384 L HN 0.035 nan 8.230 nan 0.000 0.431 385 V N -1.205 118.689 119.914 -0.033 0.000 2.407 385 V HA -0.241 3.871 4.120 -0.014 0.000 0.248 385 V C 2.429 178.484 176.094 -0.065 0.000 1.055 385 V CA 1.909 64.181 62.300 -0.047 0.000 1.049 385 V CB -0.041 31.745 31.823 -0.062 0.000 0.662 385 V HN 0.346 nan 8.190 nan 0.000 0.455 386 V N 0.498 120.356 119.914 -0.093 0.000 2.343 386 V HA -0.198 3.914 4.120 -0.014 0.000 0.247 386 V C 2.813 178.885 176.094 -0.036 0.000 1.051 386 V CA 2.003 64.236 62.300 -0.112 0.000 1.036 386 V CB -1.313 30.364 31.823 -0.243 0.000 0.654 386 V HN 0.638 nan 8.190 nan 0.000 0.451 387 A N -0.147 122.679 122.820 0.011 0.000 1.908 387 A HA -0.168 4.144 4.320 -0.014 0.000 0.218 387 A C 2.155 179.739 177.584 0.000 0.000 1.181 387 A CA 1.843 53.901 52.037 0.034 0.000 0.627 387 A CB -0.544 18.469 19.000 0.023 0.000 0.818 387 A HN 0.532 nan 8.150 nan 0.000 0.445 388 L N -1.164 120.053 121.223 -0.011 0.000 2.478 388 L HA 0.114 4.446 4.340 -0.014 0.000 0.223 388 L C 1.719 178.577 176.870 -0.020 0.000 1.140 388 L CA 0.452 55.283 54.840 -0.015 0.000 0.842 388 L CB -0.567 41.487 42.059 -0.009 0.000 0.953 388 L HN 0.583 nan 8.230 nan 0.000 0.452 389 G N 0.624 109.408 108.800 -0.027 0.000 2.283 389 G HA2 -0.353 3.599 3.960 -0.014 0.000 0.280 389 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.280 389 G C 1.083 175.965 174.900 -0.030 0.000 1.029 389 G CA 0.703 45.782 45.100 -0.034 0.000 0.840 389 G HN 0.522 nan 8.290 nan 0.000 0.505 390 S N -1.310 114.374 115.700 -0.027 0.000 2.470 390 S HA 0.352 4.814 4.470 -0.014 0.000 0.225 390 S C 2.385 176.995 174.600 0.016 0.000 1.006 390 S CA 1.420 59.617 58.200 -0.005 0.000 0.934 390 S CB 0.013 63.200 63.200 -0.022 0.000 0.778 390 S HN 2.352 nan 8.310 nan 0.000 0.517 391 G N 0.380 109.158 108.800 -0.038 0.000 2.179 391 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.260 391 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.260 391 G C -0.182 174.640 174.900 -0.129 0.000 0.977 391 G CA 0.347 45.409 45.100 -0.064 0.000 0.641 391 G HN 0.659 nan 8.290 nan 0.000 0.533 392 Q N -0.553 119.156 119.800 -0.152 0.000 2.274 392 Q HA 0.741 5.072 4.340 -0.014 0.000 0.268 392 Q C -0.896 175.041 176.000 -0.106 0.000 1.015 392 Q CA -0.622 55.076 55.803 -0.175 0.000 0.775 392 Q CB 2.795 31.335 28.738 -0.330 0.000 1.256 392 Q HN 0.423 nan 8.270 nan 0.000 0.442 393 I N 2.207 122.727 120.570 -0.084 0.000 2.647 393 I HA 0.445 4.607 4.170 -0.014 0.000 0.295 393 I C -1.560 174.479 176.117 -0.130 0.000 1.078 393 I CA -0.792 60.454 61.300 -0.090 0.000 1.048 393 I CB 1.727 39.677 38.000 -0.083 0.000 1.239 393 I HN 0.544 nan 8.210 nan 0.000 0.421 394 K N 3.977 124.289 120.400 -0.146 0.000 2.413 394 K HA 0.465 4.777 4.320 -0.014 0.000 0.257 394 K C -0.729 175.556 176.600 -0.526 0.000 0.946 394 K CA -0.592 55.551 56.287 -0.240 0.000 0.823 394 K CB 1.905 34.339 32.500 -0.109 0.000 1.109 394 K HN 0.474 nan 8.250 nan 0.000 0.427 395 T N 1.711 115.888 114.554 -0.629 0.000 3.475 395 T HA 0.381 4.723 4.350 -0.014 0.000 0.310 395 T C -0.052 174.364 174.700 -0.473 0.000 0.963 395 T CA 0.349 61.971 62.100 -0.797 0.000 0.985 395 T CB -0.207 68.505 68.868 -0.260 0.000 1.198 395 T HN 1.140 nan 8.240 nan 0.000 0.508 396 G N 1.000 109.610 108.800 -0.316 0.000 2.440 396 G HA2 0.400 4.352 3.960 -0.014 0.000 0.684 396 G HA3 0.400 4.352 3.960 -0.014 0.000 0.684 396 G C -0.148 174.843 174.900 0.153 0.000 1.309 396 G CA -0.404 44.754 45.100 0.097 0.000 0.931 396 G HN 0.757 nan 8.290 nan 0.000 0.612 397 A N 0.784 123.667 122.820 0.104 0.000 2.492 397 A HA 0.619 4.931 4.320 -0.014 0.000 0.236 397 A C -1.065 176.427 177.584 -0.153 0.000 1.078 397 A CA 0.059 52.075 52.037 -0.035 0.000 0.773 397 A CB -0.032 18.818 19.000 -0.250 0.000 1.023 397 A HN 0.853 nan 8.150 nan 0.000 0.504 398 P HA 0.238 nan 4.420 nan 0.000 0.231 398 P C -0.666 176.330 177.300 -0.506 0.000 1.756 398 P CA 0.218 63.076 63.100 -0.404 0.000 0.990 398 P CB -0.625 30.723 31.700 -0.587 0.000 1.973 399 C N 2.676 121.755 119.300 -0.369 0.000 3.199 399 C HA 0.554 5.006 4.460 -0.014 0.000 0.392 399 C C -1.173 173.739 174.990 -0.129 0.000 1.050 399 C CA -0.292 58.551 59.018 -0.291 0.000 1.222 399 C CB 0.481 27.934 27.740 -0.478 0.000 1.595 399 C HN 0.616 nan 8.230 nan 0.000 0.560 400 R N 3.116 123.583 120.500 -0.055 0.000 1.055 400 R HA -0.088 4.244 4.340 -0.014 0.000 0.428 400 R C 0.859 177.159 176.300 0.001 0.000 1.347 400 R CA 0.566 56.657 56.100 -0.015 0.000 1.016 400 R CB -1.238 29.055 30.300 -0.013 0.000 3.135 400 R HN 1.434 nan 8.270 nan 0.000 0.511 401 G N 2.441 111.249 108.800 0.014 0.000 2.448 401 G HA2 -0.312 3.640 3.960 -0.014 0.000 0.219 401 G HA3 -0.312 3.640 3.960 -0.014 0.000 0.219 401 G C 1.183 176.102 174.900 0.031 0.000 1.127 401 G CA 0.992 46.106 45.100 0.023 0.000 0.766 401 G HN 0.796 nan 8.290 nan 0.000 0.552 402 E N 0.813 121.031 120.200 0.031 0.000 2.409 402 E HA -0.099 4.243 4.350 -0.014 0.000 0.198 402 E C 1.988 178.626 176.600 0.063 0.000 1.024 402 E CA 0.480 56.906 56.400 0.042 0.000 0.861 402 E CB -0.144 29.575 29.700 0.032 0.000 0.788 402 E HN 0.312 nan 8.360 nan 0.000 0.521 403 R N 0.674 121.208 120.500 0.057 0.000 2.087 403 R HA 0.060 4.392 4.340 -0.014 0.000 0.213 403 R C 2.698 179.034 176.300 0.061 0.000 1.137 403 R CA 1.723 57.864 56.100 0.068 0.000 1.022 403 R CB -1.488 28.846 30.300 0.058 0.000 0.920 403 R HN 0.413 nan 8.270 nan 0.000 0.451 404 T N 0.121 114.702 114.554 0.045 0.000 2.881 404 T HA -0.039 4.303 4.350 -0.014 0.000 0.270 404 T C 2.104 176.843 174.700 0.065 0.000 1.068 404 T CA 1.256 63.390 62.100 0.057 0.000 1.131 404 T CB -0.264 68.624 68.868 0.032 0.000 0.871 404 T HN 0.200 nan 8.240 nan 0.000 0.479 405 A N 2.161 125.013 122.820 0.054 0.000 1.908 405 A HA -0.114 4.198 4.320 -0.014 0.000 0.218 405 A C 2.386 180.001 177.584 0.052 0.000 1.181 405 A CA 1.929 53.996 52.037 0.051 0.000 0.627 405 A CB -0.606 18.422 19.000 0.048 0.000 0.818 405 A HN 0.488 nan 8.150 nan 0.000 0.445 406 K N -0.105 120.328 120.400 0.054 0.000 2.025 406 K HA 0.051 4.363 4.320 -0.014 0.000 0.207 406 K C 1.781 178.407 176.600 0.042 0.000 1.049 406 K CA 1.206 57.516 56.287 0.037 0.000 0.933 406 K CB -0.509 32.008 32.500 0.029 0.000 0.714 406 K HN 0.505 nan 8.250 nan 0.000 0.438 407 L N 0.873 122.165 121.223 0.115 0.000 2.046 407 L HA -0.198 4.134 4.340 -0.014 0.000 0.208 407 L C 1.761 178.761 176.870 0.217 0.000 1.077 407 L CA 1.025 56.018 54.840 0.254 0.000 0.747 407 L CB -0.514 41.731 42.059 0.309 0.000 0.896 407 L HN 0.223 nan 8.230 nan 0.000 0.432 408 N N -0.198 118.581 118.700 0.132 0.000 2.188 408 N HA -0.209 4.523 4.740 -0.014 0.000 0.184 408 N C 1.883 177.420 175.510 0.046 0.000 1.018 408 N CA 0.995 54.105 53.050 0.100 0.000 0.858 408 N CB -0.234 38.297 38.487 0.073 0.000 0.989 408 N HN 0.276 nan 8.380 nan 0.000 0.426 409 Q N 0.986 120.794 119.800 0.013 0.000 2.124 409 Q HA 0.043 4.374 4.340 -0.014 0.000 0.202 409 Q C 1.948 177.884 176.000 -0.108 0.000 0.977 409 Q CA 1.103 56.891 55.803 -0.025 0.000 0.850 409 Q CB -0.358 28.370 28.738 -0.016 0.000 0.901 409 Q HN 0.375 nan 8.270 nan 0.000 0.429 410 L N -0.416 120.683 121.223 -0.207 0.000 2.083 410 L HA -0.180 4.151 4.340 -0.014 0.000 0.209 410 L C 2.290 178.925 176.870 -0.390 0.000 1.083 410 L CA 0.878 55.417 54.840 -0.502 0.000 0.752 410 L CB -0.469 40.948 42.059 -1.070 0.000 0.899 410 L HN 0.291 nan 8.230 nan 0.000 0.433 411 L N -0.607 120.567 121.223 -0.083 0.000 2.042 411 L HA -0.231 4.101 4.340 -0.014 0.000 0.210 411 L C 2.867 179.740 176.870 0.005 0.000 1.076 411 L CA 1.417 56.306 54.840 0.081 0.000 0.749 411 L CB -0.525 41.626 42.059 0.154 0.000 0.893 411 L HN 0.239 nan 8.230 nan 0.000 0.432 412 R N -0.001 120.491 120.500 -0.014 0.000 2.081 412 R HA -0.115 4.217 4.340 -0.014 0.000 0.235 412 R C 2.266 178.546 176.300 -0.033 0.000 1.131 412 R CA 1.294 57.391 56.100 -0.005 0.000 0.960 412 R CB -0.426 29.882 30.300 0.013 0.000 0.856 412 R HN 0.339 nan 8.270 nan 0.000 0.436 413 I N 0.897 121.400 120.570 -0.110 0.000 2.252 413 I HA -0.257 3.905 4.170 -0.014 0.000 0.245 413 I C 2.723 178.711 176.117 -0.216 0.000 1.102 413 I CA 1.285 62.445 61.300 -0.233 0.000 1.385 413 I CB -0.350 37.373 38.000 -0.462 0.000 1.064 413 I HN 0.278 nan 8.210 nan 0.000 0.414 414 E N 1.264 121.364 120.200 -0.167 0.000 2.085 414 E HA -0.323 4.018 4.350 -0.014 0.000 0.194 414 E C 2.119 178.699 176.600 -0.033 0.000 0.994 414 E CA 1.721 58.073 56.400 -0.080 0.000 0.801 414 E CB -0.090 29.611 29.700 0.002 0.000 0.743 414 E HN 0.497 nan 8.360 nan 0.000 0.453 415 E N 0.275 120.465 120.200 -0.016 0.000 2.077 415 E HA -0.229 4.113 4.350 -0.014 0.000 0.193 415 E C 1.953 178.555 176.600 0.004 0.000 0.989 415 E CA 1.211 57.611 56.400 0.001 0.000 0.800 415 E CB 0.019 29.726 29.700 0.012 0.000 0.746 415 E HN 0.355 nan 8.360 nan 0.000 0.452 416 E N 0.218 120.426 120.200 0.013 0.000 2.110 416 E HA -0.178 4.164 4.350 -0.014 0.000 0.193 416 E C 2.222 178.849 176.600 0.046 0.000 0.988 416 E CA 0.990 57.421 56.400 0.050 0.000 0.804 416 E CB -0.015 29.759 29.700 0.124 0.000 0.745 416 E HN 0.361 nan 8.360 nan 0.000 0.458 417 L N -0.265 120.965 121.223 0.011 0.000 2.313 417 L HA 0.054 4.386 4.340 -0.014 0.000 0.214 417 L C 1.239 178.111 176.870 0.004 0.000 1.119 417 L CA 0.419 55.267 54.840 0.013 0.000 0.809 417 L CB -0.478 41.562 42.059 -0.032 0.000 0.933 417 L HN 0.207 nan 8.230 nan 0.000 0.449 418 G N -0.762 108.030 108.800 -0.013 0.000 2.760 418 G HA2 -0.214 3.738 3.960 -0.014 0.000 0.246 418 G HA3 -0.214 3.738 3.960 -0.014 0.000 0.246 418 G C 0.512 175.383 174.900 -0.049 0.000 1.359 418 G CA -0.227 44.846 45.100 -0.044 0.000 0.861 418 G HN 0.182 nan 8.290 nan 0.000 0.541 419 A N -1.375 121.376 122.820 -0.116 0.000 2.119 419 A HA 0.172 4.484 4.320 -0.014 0.000 0.217 419 A C 1.633 179.239 177.584 0.036 0.000 1.153 419 A CA 2.089 54.083 52.037 -0.072 0.000 0.692 419 A CB -0.439 18.497 19.000 -0.105 0.000 0.799 419 A HN 0.870 nan 8.150 nan 0.000 0.458 420 H N -0.615 118.467 119.070 0.021 0.000 2.539 420 H HA 0.428 4.975 4.556 -0.014 0.000 0.267 420 H C 1.059 176.403 175.328 0.025 0.000 0.982 420 H CA -0.353 55.708 56.048 0.022 0.000 1.146 420 H CB 0.116 29.888 29.762 0.017 0.000 1.382 420 H HN 0.515 nan 8.280 nan 0.000 0.577 421 A N 2.019 124.911 122.820 0.120 0.000 2.520 421 A HA 0.045 4.357 4.320 -0.014 0.000 0.245 421 A C 0.317 177.962 177.584 0.101 0.000 1.072 421 A CA -0.285 51.801 52.037 0.082 0.000 0.761 421 A CB 0.282 19.308 19.000 0.043 0.000 1.004 421 A HN 0.194 nan 8.150 nan 0.000 0.499 422 K N 1.084 121.530 120.400 0.078 0.000 2.326 422 K HA 0.281 4.593 4.320 -0.014 0.000 0.275 422 K C -0.903 175.782 176.600 0.140 0.000 1.018 422 K CA 0.291 56.627 56.287 0.083 0.000 0.962 422 K CB 0.734 33.248 32.500 0.023 0.000 0.953 422 K HN 0.600 nan 8.250 nan 0.000 0.475 423 F N 0.200 120.162 119.950 0.020 0.000 2.551 423 F HA 0.532 5.051 4.527 -0.013 0.000 0.316 423 F C 0.293 176.116 175.800 0.038 0.000 1.089 423 F CA 0.462 58.486 58.000 0.041 0.000 0.915 423 F CB 1.645 40.683 39.000 0.063 0.000 1.186 423 F HN 0.800 nan 8.300 nan 0.000 0.456 424 G N 3.466 111.547 108.800 -1.199 0.000 2.631 424 G HA2 -0.101 3.851 3.960 -0.014 0.000 0.504 424 G HA3 -0.101 3.851 3.960 -0.014 0.000 0.504 424 G C -1.985 172.686 174.900 -0.382 0.000 1.306 424 G CA -0.584 43.868 45.100 -1.079 0.000 0.897 424 G HN 1.016 nan 8.290 nan 0.000 0.520 425 F N 2.305 122.013 119.950 -0.403 0.000 2.361 425 F HA 0.642 5.160 4.527 -0.015 0.000 0.364 425 F C -1.050 174.578 175.800 -0.286 0.000 1.117 425 F CA -2.261 55.489 58.000 -0.417 0.000 1.071 425 F CB 2.067 40.616 39.000 -0.750 0.000 1.188 425 F HN 0.191 nan 8.300 nan 0.000 0.464 426 P HA -0.121 nan 4.420 nan 0.000 0.216 426 P C 1.633 178.689 177.300 -0.407 0.000 1.150 426 P CA 1.785 64.611 63.100 -0.456 0.000 0.843 426 P CB 0.081 31.529 31.700 -0.421 0.000 0.787 427 G N -2.052 106.300 108.800 -0.748 0.000 2.535 427 G HA2 -0.193 3.759 3.960 -0.014 0.000 0.218 427 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.218 427 G C 0.597 175.625 174.900 0.213 0.000 1.122 427 G CA 0.349 45.290 45.100 -0.264 0.000 0.769 427 G HN 0.253 nan 8.290 nan 0.000 0.549 428 W N 0.477 121.840 121.300 0.106 0.000 3.103 428 W HA 0.473 5.125 4.660 -0.013 0.000 0.325 428 W C 0.936 177.488 176.519 0.055 0.000 1.170 428 W CA -1.397 56.026 57.345 0.130 0.000 1.712 428 W CB -0.699 28.880 29.460 0.197 0.000 1.068 428 W HN -0.040 nan 8.180 nan 0.000 0.592 429 S N 0.000 115.823 115.700 0.205 0.000 2.498 429 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 429 S CA 0.000 58.277 58.200 0.129 0.000 1.107 429 S CB 0.000 63.236 63.200 0.061 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517